REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1yiq_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADIPANVDGA RIIAADKEPG NWMSTGRTYD EQRYSPLKQI SDQNVGQLGL DATA SEQUENCE AWSYKLDLDR GVEATPIVVD GVMYTTGPFS VVYALDARDG RLIWKYDPQS DATA SEQUENCE DRHRAGEACC DAVNRGVAVW KGKVYVGVLD GRLEAIDAKT GQRAWSVDTR DATA SEQUENCE ADHKRSYTIT GAPRVVNGKV VIGNGGAEFG VRGYVTAYDA ETGKEAWRFY DATA SEQUENCE TVPGDPKLPP EGKGMEIAAK TWFGDAYVEQ GGGGTAWDSF AYDPELNLLY DATA SEQUENCE IGVGNGSLWD PKWRSQAKGD NLFLSSIVAV NADTGEYVWH YQTTPGDAWD DATA SEQUENCE YTATQHMILA ELPIDGKPRK VLMQAPKNGF FYVIDRATGE LLSAKGIVPQ DATA SEQUENCE SWTKGMDMKT GRPILDEENA AYWKNGKRNL VTPAFWGAHD WQPMSYNPDT DATA SEQUENCE GLVYIPAHIM SAYYEHIPEA PKRNPFKSMY QLGLRTGMMP EGAEGLLEMA DATA SEQUENCE KSWSGKLIAW DPVKQQAAWE VPYVTIFNGG TLSTAGNLVF EGSADGRVIA DATA SEQUENCE YAADTGEKLW EQPAASGVMA APVTYSVDGE QYVTFMAGWG GAFSTFAGAL DATA SEQUENCE SLRAGVQPYA QVLTYKLGGT AKLQEPAPRP DTPKPPALSN DTASIEAGAK DATA SEQUENCE LYDGYCSQCH GIHAVSGGVL PDLRKLTPEK HQMFLGILFG GRVPDGMPSF DATA SEQUENCE ADAFTPEQVD QIHQYLIKRA HDLHQEGDTW KQFS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.007 0.000 1.274 1 A CA 0.000 52.041 52.037 0.006 0.000 0.836 1 A CB 0.000 19.004 19.000 0.007 0.000 0.831 2 D N 0.647 121.051 120.400 0.007 0.000 2.360 2 D HA 0.431 5.066 4.640 -0.009 0.000 0.242 2 D C 0.506 176.813 176.300 0.012 0.000 1.184 2 D CA -0.033 53.970 54.000 0.006 0.000 0.930 2 D CB 0.448 41.250 40.800 0.002 0.000 1.161 2 D HN 0.489 nan 8.370 nan 0.000 0.447 3 I N 2.478 123.053 120.570 0.008 0.000 2.845 3 I HA 0.007 4.172 4.170 -0.009 0.000 0.296 3 I C -1.727 174.407 176.117 0.029 0.000 1.216 3 I CA -1.181 60.128 61.300 0.014 0.000 1.438 3 I CB 0.249 38.250 38.000 0.002 0.000 1.342 3 I HN 0.346 nan 8.210 nan 0.000 0.577 4 P HA 0.045 nan 4.420 nan 0.000 0.268 4 P C -0.111 177.240 177.300 0.085 0.000 1.205 4 P CA 0.089 63.253 63.100 0.107 0.000 0.771 4 P CB 0.715 32.520 31.700 0.174 0.000 0.858 5 A N 2.439 125.328 122.820 0.116 0.000 2.745 5 A HA -0.268 4.047 4.320 -0.009 0.000 0.296 5 A C 0.586 178.168 177.584 -0.003 0.000 1.500 5 A CA 0.639 52.705 52.037 0.048 0.000 0.766 5 A CB -2.555 16.375 19.000 -0.116 0.000 1.030 5 A HN 0.761 nan 8.150 nan 0.000 0.489 6 N N 0.155 118.848 118.700 -0.012 0.000 3.245 6 N HA 0.351 5.085 4.740 -0.009 0.000 0.296 6 N C -0.285 175.151 175.510 -0.123 0.000 1.254 6 N CA -0.128 52.884 53.050 -0.062 0.000 1.190 6 N CB 0.062 38.521 38.487 -0.048 0.000 1.460 6 N HN 0.306 nan 8.380 nan 0.000 0.538 7 V N 2.004 121.822 119.914 -0.159 0.000 2.532 7 V HA 0.321 4.436 4.120 -0.009 0.000 0.295 7 V C 0.016 175.730 176.094 -0.633 0.000 1.041 7 V CA -0.526 61.628 62.300 -0.244 0.000 0.926 7 V CB 1.694 33.458 31.823 -0.098 0.000 0.992 7 V HN 0.563 nan 8.190 nan 0.000 0.457 8 D N 2.517 122.502 120.400 -0.692 0.000 2.652 8 D HA 0.386 5.020 4.640 -0.009 0.000 0.285 8 D C 1.073 177.005 176.300 -0.614 0.000 1.173 8 D CA 0.032 53.297 54.000 -1.225 0.000 0.981 8 D CB 1.185 41.542 40.800 -0.738 0.000 1.440 8 D HN 0.482 nan 8.370 nan 0.000 0.485 9 G N -0.176 108.454 108.800 -0.283 0.000 2.476 9 G HA2 -0.194 3.761 3.960 -0.009 0.000 0.218 9 G HA3 -0.194 3.761 3.960 -0.009 0.000 0.218 9 G C 1.371 176.383 174.900 0.187 0.000 1.164 9 G CA 1.988 47.266 45.100 0.297 0.000 0.768 9 G HN 0.720 nan 8.290 nan 0.000 0.560 10 A N 0.140 123.001 122.820 0.069 0.000 1.969 10 A HA 0.071 4.385 4.320 -0.009 0.000 0.218 10 A C 2.327 179.918 177.584 0.012 0.000 1.169 10 A CA 1.714 53.785 52.037 0.056 0.000 0.635 10 A CB -0.375 18.642 19.000 0.029 0.000 0.810 10 A HN 0.373 nan 8.150 nan 0.000 0.445 11 R N -0.369 120.100 120.500 -0.051 0.000 2.092 11 R HA 0.002 4.336 4.340 -0.009 0.000 0.231 11 R C 1.856 178.118 176.300 -0.064 0.000 1.119 11 R CA 1.403 57.465 56.100 -0.063 0.000 0.970 11 R CB -0.292 29.946 30.300 -0.104 0.000 0.864 11 R HN 0.563 nan 8.270 nan 0.000 0.440 12 I N 0.376 120.890 120.570 -0.093 0.000 2.202 12 I HA -0.263 3.901 4.170 -0.009 0.000 0.242 12 I C 2.159 178.212 176.117 -0.105 0.000 1.091 12 I CA 1.174 62.365 61.300 -0.182 0.000 1.368 12 I CB -0.190 37.550 38.000 -0.433 0.000 1.058 12 I HN 0.183 nan 8.210 nan 0.000 0.410 13 I N 0.973 121.564 120.570 0.037 0.000 2.315 13 I HA -0.259 3.905 4.170 -0.009 0.000 0.251 13 I C 1.887 178.045 176.117 0.068 0.000 1.125 13 I CA 1.198 62.578 61.300 0.134 0.000 1.392 13 I CB -0.267 37.856 38.000 0.206 0.000 1.065 13 I HN 0.194 nan 8.210 nan 0.000 0.424 14 A N 0.116 122.956 122.820 0.033 0.000 2.708 14 A HA 0.575 4.890 4.320 -0.009 0.000 0.293 14 A C 1.951 179.538 177.584 0.005 0.000 1.303 14 A CA 0.413 52.464 52.037 0.024 0.000 0.949 14 A CB -0.331 18.682 19.000 0.022 0.000 1.121 14 A HN 0.296 nan 8.150 nan 0.000 0.542 15 A N 0.254 123.065 122.820 -0.014 0.000 1.986 15 A HA -0.189 4.125 4.320 -0.009 0.000 0.220 15 A C 1.538 179.118 177.584 -0.007 0.000 1.171 15 A CA 1.904 53.921 52.037 -0.033 0.000 0.640 15 A CB -0.321 18.630 19.000 -0.082 0.000 0.811 15 A HN 0.442 nan 8.150 nan 0.000 0.451 16 D N -0.378 120.030 120.400 0.014 0.000 2.310 16 D HA -0.070 4.565 4.640 -0.009 0.000 0.212 16 D C 1.619 177.937 176.300 0.029 0.000 0.965 16 D CA 0.761 54.779 54.000 0.030 0.000 0.879 16 D CB -0.046 40.785 40.800 0.053 0.000 0.921 16 D HN 0.265 nan 8.370 nan 0.000 0.510 17 K N 0.440 120.854 120.400 0.024 0.000 2.418 17 K HA 0.043 4.357 4.320 -0.009 0.000 0.195 17 K C 0.256 176.869 176.600 0.023 0.000 1.035 17 K CA 0.379 56.680 56.287 0.024 0.000 1.003 17 K CB 0.434 32.946 32.500 0.020 0.000 0.793 17 K HN 0.284 nan 8.250 nan 0.000 0.494 18 E N 0.723 120.936 120.200 0.022 0.000 4.052 18 E HA 0.085 4.430 4.350 -0.009 0.000 0.219 18 E C -2.015 174.610 176.600 0.041 0.000 1.166 18 E CA -1.134 55.285 56.400 0.030 0.000 1.338 18 E CB 0.999 30.713 29.700 0.024 0.000 1.212 18 E HN -0.020 nan 8.360 nan 0.000 0.432 19 P HA -0.155 nan 4.420 nan 0.000 0.223 19 P C 1.213 178.568 177.300 0.091 0.000 1.144 19 P CA 0.923 64.051 63.100 0.046 0.000 0.783 19 P CB 0.266 31.982 31.700 0.027 0.000 0.771 20 G N -1.073 107.787 108.800 0.100 0.000 2.744 20 G HA2 -0.065 3.890 3.960 -0.009 0.000 0.211 20 G HA3 -0.065 3.890 3.960 -0.009 0.000 0.211 20 G C 0.645 175.667 174.900 0.204 0.000 1.143 20 G CA -0.076 45.112 45.100 0.147 0.000 0.788 20 G HN 0.352 nan 8.290 nan 0.000 0.534 21 N N -1.082 117.717 118.700 0.165 0.000 2.404 21 N HA 0.392 5.127 4.740 -0.009 0.000 0.297 21 N C -1.554 174.100 175.510 0.241 0.000 1.163 21 N CA -0.821 52.334 53.050 0.176 0.000 0.864 21 N CB 1.694 40.242 38.487 0.101 0.000 1.247 21 N HN 0.129 nan 8.380 nan 0.000 0.510 22 W N 3.653 124.979 121.300 0.042 0.000 2.492 22 W HA 0.309 4.964 4.660 -0.009 0.000 0.287 22 W C -0.869 175.676 176.519 0.043 0.000 1.008 22 W CA -0.340 57.033 57.345 0.047 0.000 1.557 22 W CB 0.633 30.125 29.460 0.054 0.000 1.419 22 W HN 0.678 nan 8.180 nan 0.000 0.408 23 M N 2.501 122.141 119.600 0.067 0.000 2.495 23 M HA 0.095 4.570 4.480 -0.009 0.000 0.237 23 M C 0.602 176.930 176.300 0.047 0.000 1.131 23 M CA 0.481 55.823 55.300 0.069 0.000 1.032 23 M CB 0.538 33.141 32.600 0.005 0.000 1.513 23 M HN 0.059 nan 8.290 nan 0.000 0.488 24 S N -1.233 114.465 115.700 -0.003 0.000 2.556 24 S HA 0.248 4.713 4.470 -0.009 0.000 0.271 24 S C 0.698 175.385 174.600 0.144 0.000 1.135 24 S CA -0.533 57.689 58.200 0.036 0.000 0.858 24 S CB 1.831 64.972 63.200 -0.097 0.000 1.114 24 S HN 0.185 nan 8.310 nan 0.000 0.468 25 T N 2.316 117.015 114.554 0.242 0.000 2.721 25 T HA -0.066 4.278 4.350 -0.009 0.000 0.268 25 T C 1.287 176.256 174.700 0.449 0.000 1.038 25 T CA 2.224 64.544 62.100 0.366 0.000 1.145 25 T CB -0.712 68.319 68.868 0.271 0.000 0.858 25 T HN 0.780 nan 8.240 nan 0.000 0.459 26 G N -0.471 108.461 108.800 0.220 0.000 3.609 26 G HA2 0.379 4.333 3.960 -0.009 0.000 0.280 26 G HA3 0.379 4.333 3.960 -0.009 0.000 0.280 26 G C 0.667 175.420 174.900 -0.246 0.000 1.155 26 G CA 0.446 45.646 45.100 0.167 0.000 0.876 26 G HN 0.562 nan 8.290 nan 0.000 0.535 27 R N -1.203 118.839 120.500 -0.764 0.000 1.706 27 R HA -0.253 4.082 4.340 -0.009 0.000 0.091 27 R C 0.781 176.776 176.300 -0.508 0.000 0.932 27 R CA 2.405 57.767 56.100 -1.231 0.000 1.944 27 R CB -1.978 27.333 30.300 -1.648 0.000 0.506 27 R HN 0.605 nan 8.270 nan 0.000 0.707 28 T N -3.756 110.631 114.554 -0.278 0.000 2.926 28 T HA 0.506 4.850 4.350 -0.009 0.000 0.289 28 T C 0.563 175.283 174.700 0.034 0.000 1.054 28 T CA -0.404 61.621 62.100 -0.126 0.000 1.015 28 T CB 1.086 69.941 68.868 -0.021 0.000 1.167 28 T HN 0.164 nan 8.240 nan 0.000 0.526 29 Y N 1.248 121.623 120.300 0.125 0.000 2.333 29 Y HA -0.029 4.515 4.550 -0.009 0.000 0.290 29 Y C 2.188 178.204 175.900 0.194 0.000 1.144 29 Y CA 1.625 59.847 58.100 0.204 0.000 1.228 29 Y CB -0.776 37.848 38.460 0.274 0.000 0.985 29 Y HN 0.849 nan 8.280 nan 0.000 0.542 30 D N -0.936 119.640 120.400 0.293 0.000 2.363 30 D HA -0.108 4.526 4.640 -0.009 0.000 0.220 30 D C 0.219 176.648 176.300 0.215 0.000 0.994 30 D CA 0.659 54.785 54.000 0.210 0.000 0.890 30 D CB -0.530 40.359 40.800 0.147 0.000 0.906 30 D HN 0.278 nan 8.370 nan 0.000 0.530 31 E N -0.398 119.950 120.200 0.246 0.000 2.403 31 E HA -0.340 4.005 4.350 -0.009 0.000 0.241 31 E C 0.659 177.475 176.600 0.361 0.000 1.201 31 E CA 0.429 57.020 56.400 0.318 0.000 0.721 31 E CB -1.608 28.366 29.700 0.456 0.000 1.245 31 E HN 0.613 nan 8.360 nan 0.000 0.392 32 Q N -0.241 119.720 119.800 0.268 0.000 2.297 32 Q HA -0.009 4.326 4.340 -0.009 0.000 0.204 32 Q C 0.356 176.591 176.000 0.391 0.000 0.962 32 Q CA 0.586 56.585 55.803 0.327 0.000 0.879 32 Q CB 0.117 29.066 28.738 0.351 0.000 0.947 32 Q HN 0.261 nan 8.270 nan 0.000 0.462 33 R N -0.581 120.106 120.500 0.311 0.000 3.264 33 R HA -0.235 4.100 4.340 -0.009 0.000 0.251 33 R C -1.258 175.292 176.300 0.416 0.000 0.971 33 R CA 0.383 56.699 56.100 0.361 0.000 0.658 33 R CB -2.106 28.507 30.300 0.521 0.000 1.095 33 R HN 0.316 nan 8.270 nan 0.000 0.443 34 Y N -0.439 119.959 120.300 0.163 0.000 2.326 34 Y HA 0.401 4.945 4.550 -0.009 0.000 0.331 34 Y C -0.467 175.503 175.900 0.116 0.000 0.962 34 Y CA -0.666 57.526 58.100 0.154 0.000 1.167 34 Y CB 1.708 40.235 38.460 0.111 0.000 1.148 34 Y HN 0.095 nan 8.280 nan 0.000 0.463 35 S N 7.468 122.960 115.700 -0.346 0.000 2.457 35 S HA 0.361 4.826 4.470 -0.009 0.000 0.289 35 S C -2.007 172.258 174.600 -0.558 0.000 1.163 35 S CA -1.733 56.299 58.200 -0.279 0.000 1.078 35 S CB 1.237 64.447 63.200 0.017 0.000 0.987 35 S HN 0.688 nan 8.310 nan 0.000 0.482 36 P HA 0.045 nan 4.420 nan 0.000 0.226 36 P C -0.166 177.066 177.300 -0.113 0.000 1.153 36 P CA 0.479 63.453 63.100 -0.210 0.000 0.777 36 P CB -0.007 31.668 31.700 -0.042 0.000 0.794 37 L N 0.636 121.809 121.223 -0.084 0.000 2.525 37 L HA -0.040 4.295 4.340 -0.009 0.000 0.278 37 L C 1.257 178.105 176.870 -0.036 0.000 1.218 37 L CA 0.794 55.612 54.840 -0.037 0.000 0.878 37 L CB -0.032 42.017 42.059 -0.018 0.000 1.127 37 L HN 0.093 nan 8.230 nan 0.000 0.492 38 K N 1.426 121.817 120.400 -0.016 0.000 2.665 38 K HA 0.082 4.396 4.320 -0.009 0.000 0.194 38 K C 0.885 177.479 176.600 -0.010 0.000 1.135 38 K CA -0.365 55.920 56.287 -0.004 0.000 1.089 38 K CB 0.294 32.799 32.500 0.009 0.000 0.817 38 K HN 0.524 nan 8.250 nan 0.000 0.506 39 Q N 1.234 121.020 119.800 -0.024 0.000 2.096 39 Q HA -0.005 4.330 4.340 -0.009 0.000 0.204 39 Q C 0.159 176.133 176.000 -0.043 0.000 0.982 39 Q CA 1.057 56.838 55.803 -0.036 0.000 0.850 39 Q CB 0.095 28.800 28.738 -0.054 0.000 0.901 39 Q HN 0.511 nan 8.270 nan 0.000 0.422 40 I N 1.520 122.065 120.570 -0.043 0.000 2.365 40 I HA 0.147 4.311 4.170 -0.009 0.000 0.291 40 I C 0.040 176.163 176.117 0.009 0.000 1.004 40 I CA -0.429 60.851 61.300 -0.034 0.000 1.311 40 I CB 1.548 39.529 38.000 -0.032 0.000 1.401 40 I HN 0.151 nan 8.210 nan 0.000 0.491 41 S N 2.564 118.261 115.700 -0.004 0.000 2.776 41 S HA 0.262 4.726 4.470 -0.009 0.000 0.292 41 S C 0.165 174.754 174.600 -0.017 0.000 1.187 41 S CA -0.701 57.502 58.200 0.005 0.000 0.834 41 S CB 1.440 64.642 63.200 0.003 0.000 1.199 41 S HN 0.680 nan 8.310 nan 0.000 0.514 42 D N -0.055 120.336 120.400 -0.015 0.000 2.378 42 D HA -0.045 4.590 4.640 -0.009 0.000 0.227 42 D C 1.060 177.345 176.300 -0.025 0.000 1.012 42 D CA 0.618 54.601 54.000 -0.028 0.000 0.905 42 D CB -0.161 40.627 40.800 -0.020 0.000 0.895 42 D HN 0.407 nan 8.370 nan 0.000 0.532 43 Q N 0.295 120.083 119.800 -0.021 0.000 2.373 43 Q HA 0.062 4.397 4.340 -0.009 0.000 0.210 43 Q C 1.204 177.189 176.000 -0.026 0.000 0.913 43 Q CA 0.905 56.696 55.803 -0.020 0.000 0.911 43 Q CB -0.096 28.634 28.738 -0.014 0.000 1.040 43 Q HN 0.803 nan 8.270 nan 0.000 0.521 44 N N -1.500 117.178 118.700 -0.036 0.000 2.118 44 N HA 0.033 4.768 4.740 -0.009 0.000 0.226 44 N C 1.228 176.690 175.510 -0.080 0.000 1.305 44 N CA 0.081 53.101 53.050 -0.049 0.000 0.890 44 N CB 0.287 38.743 38.487 -0.051 0.000 1.118 44 N HN -0.140 nan 8.380 nan 0.000 0.511 45 V N 1.556 121.419 119.914 -0.085 0.000 2.660 45 V HA -0.134 3.980 4.120 -0.009 0.000 0.257 45 V C 2.135 178.107 176.094 -0.203 0.000 1.088 45 V CA 2.434 64.641 62.300 -0.154 0.000 1.106 45 V CB -0.878 30.878 31.823 -0.111 0.000 0.686 45 V HN 0.556 nan 8.190 nan 0.000 0.481 46 G N -1.339 107.428 108.800 -0.053 0.000 2.509 46 G HA2 -0.213 3.742 3.960 -0.009 0.000 0.218 46 G HA3 -0.213 3.742 3.960 -0.009 0.000 0.218 46 G C 1.295 176.206 174.900 0.017 0.000 1.124 46 G CA 0.666 45.798 45.100 0.053 0.000 0.776 46 G HN 0.641 nan 8.290 nan 0.000 0.547 47 Q N -0.872 118.882 119.800 -0.077 0.000 2.360 47 Q HA 0.253 4.587 4.340 -0.009 0.000 0.202 47 Q C 0.392 176.318 176.000 -0.124 0.000 0.915 47 Q CA -0.603 55.162 55.803 -0.063 0.000 0.943 47 Q CB 0.364 29.065 28.738 -0.063 0.000 1.064 47 Q HN 0.326 nan 8.270 nan 0.000 0.511 48 L N 0.889 121.919 121.223 -0.322 0.000 2.514 48 L HA 0.199 4.533 4.340 -0.009 0.000 0.280 48 L C 0.310 177.104 176.870 -0.127 0.000 1.223 48 L CA 1.152 55.716 54.840 -0.461 0.000 0.864 48 L CB 0.514 41.852 42.059 -1.200 0.000 1.118 48 L HN 0.089 nan 8.230 nan 0.000 0.494 49 G N 3.834 112.657 108.800 0.039 0.000 2.742 49 G HA2 0.419 4.373 3.960 -0.009 0.000 0.296 49 G HA3 0.419 4.373 3.960 -0.009 0.000 0.296 49 G C -1.784 173.255 174.900 0.233 0.000 1.436 49 G CA -0.972 44.278 45.100 0.250 0.000 0.928 49 G HN 0.674 nan 8.290 nan 0.000 0.520 50 L N 1.655 122.986 121.223 0.181 0.000 2.601 50 L HA 0.419 4.753 4.340 -0.009 0.000 0.277 50 L C 1.434 178.199 176.870 -0.175 0.000 1.219 50 L CA 1.276 55.911 54.840 -0.341 0.000 0.915 50 L CB 0.822 42.713 42.059 -0.279 0.000 1.160 50 L HN 0.777 nan 8.230 nan 0.000 0.494 51 A N 6.485 129.164 122.820 -0.235 0.000 1.920 51 A HA 0.273 4.587 4.320 -0.009 0.000 0.209 51 A C 0.131 177.808 177.584 0.155 0.000 1.229 51 A CA 0.780 52.809 52.037 -0.015 0.000 0.671 51 A CB 0.005 19.035 19.000 0.049 0.000 0.886 51 A HN 0.856 nan 8.150 nan 0.000 0.461 52 W N -1.662 119.618 121.300 -0.034 0.000 3.059 52 W HA 0.591 5.246 4.660 -0.009 0.000 0.329 52 W C -1.192 175.316 176.519 -0.018 0.000 1.246 52 W CA -0.202 57.140 57.345 -0.005 0.000 1.190 52 W CB 0.356 29.836 29.460 0.034 0.000 1.423 52 W HN 0.465 nan 8.180 nan 0.000 0.571 53 S N 0.614 116.588 115.700 0.458 0.000 2.588 53 S HA 0.756 5.221 4.470 -0.009 0.000 0.275 53 S C -2.164 172.719 174.600 0.471 0.000 1.130 53 S CA -0.679 57.716 58.200 0.325 0.000 0.855 53 S CB 3.099 66.370 63.200 0.119 0.000 1.116 53 S HN 0.727 nan 8.310 nan 0.000 0.472 54 Y N 0.795 121.230 120.300 0.225 0.000 2.386 54 Y HA 0.660 5.204 4.550 -0.009 0.000 0.334 54 Y C -0.764 175.127 175.900 -0.015 0.000 1.002 54 Y CA -0.749 57.414 58.100 0.104 0.000 1.068 54 Y CB 1.686 40.208 38.460 0.103 0.000 1.203 54 Y HN 0.885 nan 8.280 nan 0.000 0.443 55 K N 5.637 125.662 120.400 -0.624 0.000 2.297 55 K HA 0.445 4.760 4.320 -0.009 0.000 0.286 55 K C -1.268 174.958 176.600 -0.623 0.000 1.053 55 K CA -0.041 55.940 56.287 -0.511 0.000 0.940 55 K CB 0.267 32.526 32.500 -0.401 0.000 1.019 55 K HN 0.787 nan 8.250 nan 0.000 0.475 56 L N 3.277 124.285 121.223 -0.360 0.000 2.439 56 L HA 0.186 4.520 4.340 -0.009 0.000 0.259 56 L C 1.027 177.821 176.870 -0.126 0.000 1.129 56 L CA -0.589 54.100 54.840 -0.252 0.000 0.803 56 L CB 0.806 42.774 42.059 -0.151 0.000 1.161 56 L HN 0.747 nan 8.230 nan 0.000 0.462 57 D N 0.828 121.261 120.400 0.055 0.000 2.144 57 D HA 0.032 4.666 4.640 -0.009 0.000 0.200 57 D C 0.282 176.615 176.300 0.055 0.000 0.978 57 D CA 1.416 55.463 54.000 0.078 0.000 0.833 57 D CB 0.253 41.158 40.800 0.177 0.000 0.961 57 D HN 0.219 nan 8.370 nan 0.000 0.470 58 L N 1.328 122.599 121.223 0.081 0.000 2.365 58 L HA 0.236 4.571 4.340 -0.009 0.000 0.273 58 L C -0.505 176.396 176.870 0.052 0.000 1.000 58 L CA -0.725 54.165 54.840 0.084 0.000 0.819 58 L CB 2.464 44.617 42.059 0.158 0.000 1.284 58 L HN -0.321 nan 8.230 nan 0.000 0.418 59 D N 4.373 124.802 120.400 0.049 0.000 2.619 59 D HA 0.258 4.892 4.640 -0.009 0.000 0.224 59 D C 0.093 176.446 176.300 0.088 0.000 1.133 59 D CA 0.209 54.245 54.000 0.060 0.000 1.017 59 D CB 0.364 41.216 40.800 0.088 0.000 1.077 59 D HN 0.394 nan 8.370 nan 0.000 0.503 60 R N -0.739 119.806 120.500 0.075 0.000 2.947 60 R HA 0.576 4.910 4.340 -0.009 0.000 0.253 60 R C 0.436 176.772 176.300 0.060 0.000 1.208 60 R CA -1.134 54.997 56.100 0.051 0.000 1.012 60 R CB 0.765 31.072 30.300 0.011 0.000 1.267 60 R HN 0.157 nan 8.270 nan 0.000 0.473 61 G N 0.433 109.250 108.800 0.027 0.000 2.224 61 G HA2 0.189 4.144 3.960 -0.009 0.000 0.239 61 G HA3 0.189 4.144 3.960 -0.009 0.000 0.239 61 G C -0.478 174.470 174.900 0.080 0.000 1.240 61 G CA -0.080 45.060 45.100 0.067 0.000 0.896 61 G HN 0.147 nan 8.290 nan 0.000 0.496 62 V N 3.176 123.182 119.914 0.154 0.000 2.349 62 V HA 0.291 4.406 4.120 -0.009 0.000 0.284 62 V C 0.299 176.510 176.094 0.196 0.000 1.014 62 V CA -0.437 61.951 62.300 0.147 0.000 0.826 62 V CB 1.297 33.218 31.823 0.164 0.000 1.009 62 V HN 0.971 nan 8.190 nan 0.000 0.431 63 E N 2.950 123.203 120.200 0.089 0.000 2.583 63 E HA 0.350 4.695 4.350 -0.009 0.000 0.213 63 E C 0.748 177.411 176.600 0.104 0.000 0.989 63 E CA -0.184 56.251 56.400 0.059 0.000 0.991 63 E CB 1.360 30.704 29.700 -0.594 0.000 1.040 63 E HN 0.725 nan 8.360 nan 0.000 0.481 64 A N 1.521 124.409 122.820 0.113 0.000 2.488 64 A HA 0.175 4.489 4.320 -0.009 0.000 0.249 64 A C 0.291 177.954 177.584 0.131 0.000 1.083 64 A CA 0.302 52.410 52.037 0.118 0.000 0.768 64 A CB 0.224 19.294 19.000 0.116 0.000 1.017 64 A HN -0.030 nan 8.150 nan 0.000 0.496 65 T N 5.903 120.534 114.554 0.128 0.000 2.733 65 T HA 0.451 4.796 4.350 -0.009 0.000 0.294 65 T C -2.447 172.272 174.700 0.032 0.000 0.956 65 T CA -0.648 61.500 62.100 0.080 0.000 0.987 65 T CB 0.748 69.714 68.868 0.163 0.000 0.920 65 T HN 0.451 nan 8.240 nan 0.000 0.470 66 P HA 0.212 nan 4.420 nan 0.000 0.269 66 P C -0.594 176.660 177.300 -0.076 0.000 1.215 66 P CA -0.416 62.637 63.100 -0.078 0.000 0.780 66 P CB 0.511 32.120 31.700 -0.152 0.000 0.898 67 I N 2.537 123.144 120.570 0.062 0.000 2.406 67 I HA 0.285 4.449 4.170 -0.009 0.000 0.290 67 I C -0.442 175.741 176.117 0.111 0.000 0.999 67 I CA -0.637 60.789 61.300 0.210 0.000 1.124 67 I CB 1.737 39.915 38.000 0.296 0.000 1.289 67 I HN 0.024 nan 8.210 nan 0.000 0.441 68 V N 7.134 127.112 119.914 0.106 0.000 2.483 68 V HA 0.533 4.647 4.120 -0.009 0.000 0.297 68 V C -0.285 175.841 176.094 0.053 0.000 1.027 68 V CA -0.660 61.593 62.300 -0.078 0.000 0.855 68 V CB 2.467 34.063 31.823 -0.378 0.000 0.995 68 V HN 0.428 nan 8.190 nan 0.000 0.424 69 V N 3.368 123.310 119.914 0.047 0.000 2.524 69 V HA 0.440 4.554 4.120 -0.009 0.000 0.297 69 V C -0.641 175.476 176.094 0.039 0.000 1.035 69 V CA -0.758 61.597 62.300 0.091 0.000 0.867 69 V CB 1.659 33.588 31.823 0.177 0.000 1.004 69 V HN 0.970 nan 8.190 nan 0.000 0.426 70 D N 4.510 124.925 120.400 0.026 0.000 2.890 70 D HA -0.176 4.458 4.640 -0.009 0.000 0.226 70 D C 1.346 177.627 176.300 -0.032 0.000 1.207 70 D CA 1.848 55.854 54.000 0.011 0.000 0.764 70 D CB -0.923 39.891 40.800 0.023 0.000 0.948 70 D HN 1.450 nan 8.370 nan 0.000 0.404 71 G N -1.983 106.779 108.800 -0.064 0.000 2.245 71 G HA2 -0.321 3.634 3.960 -0.009 0.000 0.264 71 G HA3 -0.321 3.634 3.960 -0.009 0.000 0.264 71 G C 0.406 175.168 174.900 -0.229 0.000 0.985 71 G CA 0.414 45.442 45.100 -0.119 0.000 0.625 71 G HN 0.706 nan 8.290 nan 0.000 0.536 72 V N 1.654 121.405 119.914 -0.272 0.000 2.513 72 V HA 0.754 4.868 4.120 -0.009 0.000 0.299 72 V C 0.344 176.030 176.094 -0.680 0.000 1.035 72 V CA -0.375 61.631 62.300 -0.491 0.000 0.889 72 V CB 1.885 33.396 31.823 -0.520 0.000 0.988 72 V HN 0.440 nan 8.190 nan 0.000 0.440 73 M N 4.775 123.920 119.600 -0.758 0.000 2.268 73 M HA 0.580 5.055 4.480 -0.009 0.000 0.344 73 M C -2.047 173.794 176.300 -0.765 0.000 1.106 73 M CA -0.433 54.490 55.300 -0.629 0.000 1.010 73 M CB 1.384 33.746 32.600 -0.397 0.000 1.649 73 M HN 0.655 nan 8.290 nan 0.000 0.443 74 Y N 2.906 123.115 120.300 -0.151 0.000 2.338 74 Y HA 0.524 5.069 4.550 -0.009 0.000 0.328 74 Y C 0.172 176.053 175.900 -0.032 0.000 0.965 74 Y CA -0.486 57.543 58.100 -0.119 0.000 1.208 74 Y CB 1.839 40.269 38.460 -0.050 0.000 1.132 74 Y HN 0.657 nan 8.280 nan 0.000 0.469 75 T N 1.246 115.866 114.554 0.111 0.000 2.831 75 T HA 0.789 5.134 4.350 -0.009 0.000 0.287 75 T C -0.521 174.325 174.700 0.244 0.000 1.070 75 T CA -0.418 61.767 62.100 0.141 0.000 1.010 75 T CB 1.506 70.420 68.868 0.076 0.000 1.264 75 T HN 0.626 nan 8.240 nan 0.000 0.532 76 T N -1.175 113.522 114.554 0.238 0.000 2.901 76 T HA 0.848 5.193 4.350 -0.009 0.000 0.293 76 T C 0.072 174.946 174.700 0.289 0.000 1.084 76 T CA -0.408 61.876 62.100 0.307 0.000 1.008 76 T CB 1.513 70.502 68.868 0.201 0.000 1.170 76 T HN 0.926 nan 8.240 nan 0.000 0.509 77 G N -0.066 108.949 108.800 0.358 0.000 3.140 77 G HA2 0.747 4.701 3.960 -0.009 0.000 0.271 77 G HA3 0.747 4.701 3.960 -0.009 0.000 0.271 77 G C -3.140 171.871 174.900 0.186 0.000 1.370 77 G CA -1.989 43.274 45.100 0.272 0.000 1.014 77 G HN 0.675 nan 8.290 nan 0.000 0.541 78 P HA 0.236 nan 4.420 nan 0.000 0.266 78 P C -0.376 177.014 177.300 0.150 0.000 1.195 78 P CA 0.496 63.623 63.100 0.044 0.000 0.768 78 P CB 0.020 31.748 31.700 0.047 0.000 0.838 79 F N 0.679 120.649 119.950 0.034 0.000 3.043 79 F HA -0.294 4.228 4.527 -0.009 0.000 0.290 79 F C 0.819 176.624 175.800 0.008 0.000 0.844 79 F CA 0.825 58.831 58.000 0.010 0.000 1.184 79 F CB -2.555 36.441 39.000 -0.007 0.000 1.246 79 F HN 0.347 nan 8.300 nan 0.000 0.536 80 S N -2.455 113.326 115.700 0.134 0.000 3.445 80 S HA -0.210 4.255 4.470 -0.009 0.000 0.319 80 S C 0.238 174.898 174.600 0.101 0.000 1.209 80 S CA 0.377 58.644 58.200 0.112 0.000 0.934 80 S CB -1.894 61.364 63.200 0.096 0.000 0.999 80 S HN 0.421 nan 8.310 nan 0.000 0.582 81 V N 1.931 121.908 119.914 0.104 0.000 2.521 81 V HA 0.178 4.293 4.120 -0.009 0.000 0.286 81 V C 0.731 176.804 176.094 -0.037 0.000 1.034 81 V CA -0.116 62.169 62.300 -0.024 0.000 1.045 81 V CB 1.207 33.003 31.823 -0.045 0.000 0.974 81 V HN 0.329 nan 8.190 nan 0.000 0.480 82 V N 6.559 126.444 119.914 -0.047 0.000 2.439 82 V HA 0.421 4.535 4.120 -0.009 0.000 0.282 82 V C -0.645 175.380 176.094 -0.116 0.000 1.039 82 V CA -0.591 61.762 62.300 0.088 0.000 0.913 82 V CB 1.024 33.042 31.823 0.326 0.000 0.983 82 V HN 0.708 nan 8.190 nan 0.000 0.460 83 Y N 2.206 122.520 120.300 0.023 0.000 2.429 83 Y HA 0.744 5.289 4.550 -0.009 0.000 0.342 83 Y C 0.302 175.906 175.900 -0.493 0.000 1.004 83 Y CA -0.826 57.156 58.100 -0.197 0.000 1.075 83 Y CB 2.028 40.390 38.460 -0.163 0.000 1.214 83 Y HN 0.670 nan 8.280 nan 0.000 0.455 84 A N 4.751 127.112 122.820 -0.765 0.000 2.291 84 A HA 0.838 5.153 4.320 -0.009 0.000 0.311 84 A C -1.293 175.832 177.584 -0.765 0.000 1.224 84 A CA -0.554 50.859 52.037 -1.040 0.000 0.821 84 A CB 0.254 18.095 19.000 -1.931 0.000 1.172 84 A HN 0.773 nan 8.150 nan 0.000 0.494 85 L N 1.446 122.266 121.223 -0.672 0.000 2.354 85 L HA 0.444 4.779 4.340 -0.009 0.000 0.264 85 L C -0.278 176.250 176.870 -0.570 0.000 1.008 85 L CA -1.066 53.413 54.840 -0.602 0.000 0.819 85 L CB 1.915 43.617 42.059 -0.594 0.000 1.339 85 L HN 0.659 nan 8.230 nan 0.000 0.420 86 D N 1.428 121.508 120.400 -0.535 0.000 2.358 86 D HA 0.115 4.750 4.640 -0.009 0.000 0.258 86 D C 0.752 176.732 176.300 -0.533 0.000 1.223 86 D CA 0.095 53.822 54.000 -0.455 0.000 0.886 86 D CB 1.962 42.532 40.800 -0.384 0.000 1.120 86 D HN 0.677 nan 8.370 nan 0.000 0.482 87 A N 4.996 127.579 122.820 -0.395 0.000 2.178 87 A HA -0.157 4.157 4.320 -0.009 0.000 0.218 87 A C 2.087 179.572 177.584 -0.165 0.000 1.157 87 A CA 0.914 52.801 52.037 -0.251 0.000 0.689 87 A CB -0.190 18.595 19.000 -0.359 0.000 0.787 87 A HN 0.684 nan 8.150 nan 0.000 0.465 88 R N -0.239 120.088 120.500 -0.288 0.000 2.090 88 R HA -0.074 4.261 4.340 -0.009 0.000 0.219 88 R C 0.601 176.792 176.300 -0.181 0.000 1.100 88 R CA 1.650 57.637 56.100 -0.189 0.000 0.991 88 R CB 0.090 30.333 30.300 -0.095 0.000 0.893 88 R HN 0.562 nan 8.270 nan 0.000 0.443 89 D N -2.744 117.315 120.400 -0.568 0.000 2.525 89 D HA 0.148 4.783 4.640 -0.009 0.000 0.231 89 D C 0.807 176.411 176.300 -1.160 0.000 1.216 89 D CA 0.538 54.155 54.000 -0.639 0.000 0.813 89 D CB 0.696 41.342 40.800 -0.257 0.000 1.108 89 D HN 0.308 nan 8.370 nan 0.000 0.524 90 G N 1.353 109.040 108.800 -1.854 0.000 2.143 90 G HA2 -0.355 3.599 3.960 -0.009 0.000 0.249 90 G HA3 -0.355 3.599 3.960 -0.009 0.000 0.249 90 G C 0.251 174.720 174.900 -0.717 0.000 0.981 90 G CA 0.085 44.158 45.100 -1.712 0.000 0.665 90 G HN 0.610 nan 8.290 nan 0.000 0.528 91 R N 0.367 120.541 120.500 -0.543 0.000 2.570 91 R HA 0.336 4.670 4.340 -0.009 0.000 0.277 91 R C 0.578 176.668 176.300 -0.349 0.000 1.039 91 R CA -0.569 55.342 56.100 -0.314 0.000 1.065 91 R CB 0.159 30.315 30.300 -0.241 0.000 0.964 91 R HN 0.214 nan 8.270 nan 0.000 0.428 92 L N 7.403 128.486 121.223 -0.234 0.000 2.369 92 L HA 0.068 4.403 4.340 -0.009 0.000 0.279 92 L C 0.731 177.496 176.870 -0.174 0.000 1.108 92 L CA 0.432 55.118 54.840 -0.256 0.000 0.852 92 L CB 0.591 42.614 42.059 -0.060 0.000 1.169 92 L HN 0.878 nan 8.230 nan 0.000 0.452 93 I N 5.628 126.045 120.570 -0.255 0.000 2.272 93 I HA -0.008 4.157 4.170 -0.009 0.000 0.235 93 I C 0.477 176.604 176.117 0.018 0.000 1.071 93 I CA 0.702 61.903 61.300 -0.166 0.000 1.374 93 I CB 0.024 37.842 38.000 -0.303 0.000 1.121 93 I HN 0.620 nan 8.210 nan 0.000 0.420 94 W N 0.638 121.917 121.300 -0.035 0.000 3.118 94 W HA 0.582 5.237 4.660 -0.009 0.000 0.328 94 W C -1.272 175.245 176.519 -0.003 0.000 1.239 94 W CA -0.953 56.388 57.345 -0.007 0.000 1.176 94 W CB 1.359 30.820 29.460 0.001 0.000 1.433 94 W HN -0.256 nan 8.180 nan 0.000 0.562 95 K N 2.151 122.835 120.400 0.473 0.000 2.507 95 K HA 0.331 4.646 4.320 -0.009 0.000 0.252 95 K C -2.296 174.482 176.600 0.297 0.000 0.943 95 K CA -0.694 55.743 56.287 0.250 0.000 0.808 95 K CB 2.362 34.895 32.500 0.055 0.000 1.142 95 K HN 0.516 nan 8.250 nan 0.000 0.426 96 Y N 3.696 124.095 120.300 0.164 0.000 2.345 96 Y HA 0.277 4.822 4.550 -0.009 0.000 0.331 96 Y C -1.151 174.716 175.900 -0.056 0.000 0.959 96 Y CA -1.000 57.113 58.100 0.022 0.000 1.204 96 Y CB 1.107 39.560 38.460 -0.011 0.000 1.135 96 Y HN 0.571 nan 8.280 nan 0.000 0.477 97 D N 8.799 128.824 120.400 -0.626 0.000 2.412 97 D HA 0.279 4.913 4.640 -0.009 0.000 0.224 97 D C -1.880 173.955 176.300 -0.774 0.000 1.093 97 D CA -2.460 51.227 54.000 -0.521 0.000 0.850 97 D CB 1.862 42.492 40.800 -0.283 0.000 1.046 97 D HN 0.383 nan 8.370 nan 0.000 0.507 98 P HA -0.103 nan 4.420 nan 0.000 0.234 98 P C -0.433 176.725 177.300 -0.236 0.000 1.167 98 P CA 0.430 63.259 63.100 -0.452 0.000 0.763 98 P CB 0.185 31.811 31.700 -0.124 0.000 0.835 99 Q N -0.365 119.302 119.800 -0.221 0.000 2.457 99 Q HA -0.129 4.205 4.340 -0.009 0.000 0.333 99 Q C -0.195 175.734 176.000 -0.119 0.000 1.448 99 Q CA 0.044 55.747 55.803 -0.167 0.000 0.891 99 Q CB -2.594 26.051 28.738 -0.154 0.000 1.142 99 Q HN 0.176 nan 8.270 nan 0.000 0.375 100 S N 0.843 116.498 115.700 -0.075 0.000 2.563 100 S HA -0.057 4.407 4.470 -0.009 0.000 0.294 100 S C 0.285 174.842 174.600 -0.073 0.000 1.279 100 S CA -0.216 57.978 58.200 -0.011 0.000 1.069 100 S CB 0.476 63.764 63.200 0.147 0.000 0.828 100 S HN 0.349 nan 8.310 nan 0.000 0.497 101 D N 3.611 123.987 120.400 -0.041 0.000 2.402 101 D HA -0.009 4.625 4.640 -0.009 0.000 0.268 101 D C 1.229 177.485 176.300 -0.073 0.000 1.294 101 D CA -0.013 53.961 54.000 -0.043 0.000 0.945 101 D CB 0.399 41.199 40.800 -0.000 0.000 1.112 101 D HN 0.444 nan 8.370 nan 0.000 0.517 102 R N 2.752 123.136 120.500 -0.193 0.000 2.152 102 R HA -0.128 4.207 4.340 -0.009 0.000 0.232 102 R C 1.576 177.756 176.300 -0.200 0.000 1.117 102 R CA 0.717 56.666 56.100 -0.251 0.000 0.981 102 R CB -0.517 29.558 30.300 -0.375 0.000 0.870 102 R HN 0.665 nan 8.270 nan 0.000 0.451 103 H N 0.327 119.342 119.070 -0.092 0.000 2.489 103 H HA -0.001 4.549 4.556 -0.009 0.000 0.295 103 H C 1.049 176.305 175.328 -0.121 0.000 1.082 103 H CA 0.940 56.930 56.048 -0.097 0.000 1.295 103 H CB 0.227 29.931 29.762 -0.096 0.000 1.380 103 H HN 0.131 nan 8.280 nan 0.000 0.548 104 R N 0.201 120.697 120.500 -0.007 0.000 2.507 104 R HA 0.289 4.623 4.340 -0.009 0.000 0.298 104 R C 1.730 177.991 176.300 -0.065 0.000 0.999 104 R CA 0.260 56.314 56.100 -0.077 0.000 1.082 104 R CB 0.567 30.821 30.300 -0.078 0.000 1.246 104 R HN 0.107 nan 8.270 nan 0.000 0.553 105 A N 0.797 123.613 122.820 -0.006 0.000 1.972 105 A HA -0.058 4.257 4.320 -0.009 0.000 0.219 105 A C 2.075 179.667 177.584 0.014 0.000 1.169 105 A CA 1.614 53.708 52.037 0.095 0.000 0.635 105 A CB -0.457 18.660 19.000 0.196 0.000 0.810 105 A HN 0.400 nan 8.150 nan 0.000 0.446 106 G N -0.668 108.096 108.800 -0.061 0.000 2.848 106 G HA2 0.024 3.979 3.960 -0.009 0.000 0.208 106 G HA3 0.024 3.979 3.960 -0.009 0.000 0.208 106 G C 0.998 175.776 174.900 -0.204 0.000 1.152 106 G CA 0.506 45.563 45.100 -0.071 0.000 0.789 106 G HN 0.691 nan 8.290 nan 0.000 0.531 107 E N 0.076 120.072 120.200 -0.340 0.000 2.489 107 E HA 0.229 4.573 4.350 -0.009 0.000 0.193 107 E C 1.064 177.303 176.600 -0.602 0.000 1.057 107 E CA -0.170 55.791 56.400 -0.731 0.000 0.866 107 E CB 0.437 29.823 29.700 -0.523 0.000 0.916 107 E HN 0.332 nan 8.360 nan 0.000 0.500 108 A N 1.071 123.799 122.820 -0.153 0.000 2.260 108 A HA 0.172 4.486 4.320 -0.009 0.000 0.308 108 A C 1.374 179.122 177.584 0.273 0.000 1.254 108 A CA -0.611 51.445 52.037 0.032 0.000 0.874 108 A CB -0.005 18.979 19.000 -0.026 0.000 1.153 108 A HN 0.463 nan 8.150 nan 0.000 0.527 109 C N 0.354 119.899 119.300 0.410 0.000 2.440 109 C HA -0.004 4.451 4.460 -0.009 0.000 0.278 109 C C 1.152 176.278 174.990 0.225 0.000 1.295 109 C CA 0.780 60.014 59.018 0.359 0.000 1.738 109 C CB -1.563 26.151 27.740 -0.042 0.000 1.987 109 C HN 0.716 nan 8.230 nan 0.000 0.492 110 C N 2.087 121.452 119.300 0.109 0.000 2.808 110 C HA 0.565 5.020 4.460 -0.009 0.000 0.261 110 C C -0.473 174.536 174.990 0.032 0.000 1.574 110 C CA -0.440 58.640 59.018 0.102 0.000 1.611 110 C CB -2.408 25.399 27.740 0.112 0.000 2.726 110 C HN 0.812 nan 8.230 nan 0.000 0.528 111 D N 0.801 121.198 120.400 -0.006 0.000 10.737 111 D HA -0.126 4.508 4.640 -0.009 0.000 0.342 111 D C 0.238 176.436 176.300 -0.171 0.000 3.138 111 D CA 0.922 54.873 54.000 -0.083 0.000 2.684 111 D CB -0.027 40.732 40.800 -0.068 0.000 1.221 111 D HN 0.576 nan 8.370 nan 0.000 0.944 112 A N 1.715 124.336 122.820 -0.332 0.000 3.004 112 A HA 0.481 4.795 4.320 -0.009 0.000 0.252 112 A C 0.955 178.300 177.584 -0.398 0.000 1.802 112 A CA 0.377 52.063 52.037 -0.585 0.000 1.424 112 A CB -1.057 17.020 19.000 -1.539 0.000 1.005 112 A HN 1.056 nan 8.150 nan 0.000 0.631 113 V N -1.087 118.691 119.914 -0.225 0.000 3.134 113 V HA 0.621 4.735 4.120 -0.009 0.000 0.313 113 V C 0.022 176.047 176.094 -0.114 0.000 1.069 113 V CA -1.143 61.061 62.300 -0.160 0.000 1.048 113 V CB 1.639 33.355 31.823 -0.179 0.000 1.119 113 V HN 0.584 nan 8.190 nan 0.000 0.461 114 N N 0.996 119.647 118.700 -0.082 0.000 2.455 114 N HA 0.355 5.090 4.740 -0.009 0.000 0.285 114 N C -0.133 175.361 175.510 -0.027 0.000 1.080 114 N CA -0.633 52.403 53.050 -0.023 0.000 0.932 114 N CB 2.366 40.874 38.487 0.034 0.000 1.610 114 N HN 0.775 nan 8.380 nan 0.000 0.493 115 R N 1.815 122.305 120.500 -0.017 0.000 2.356 115 R HA 0.292 4.627 4.340 -0.009 0.000 0.234 115 R C 0.787 177.143 176.300 0.094 0.000 0.929 115 R CA 0.252 56.355 56.100 0.005 0.000 1.084 115 R CB 0.051 30.350 30.300 -0.002 0.000 1.105 115 R HN 0.741 nan 8.270 nan 0.000 0.515 116 G N 0.164 109.028 108.800 0.105 0.000 2.371 116 G HA2 -0.086 3.869 3.960 -0.009 0.000 0.663 116 G HA3 -0.086 3.869 3.960 -0.009 0.000 0.663 116 G C -0.690 174.297 174.900 0.145 0.000 1.311 116 G CA -0.517 44.665 45.100 0.136 0.000 0.985 116 G HN 0.124 nan 8.290 nan 0.000 0.566 117 V N -2.358 117.653 119.914 0.161 0.000 3.234 117 V HA 1.071 5.186 4.120 -0.009 0.000 0.317 117 V C 0.597 176.796 176.094 0.175 0.000 1.147 117 V CA 0.126 62.521 62.300 0.157 0.000 1.037 117 V CB 1.341 33.251 31.823 0.145 0.000 1.148 117 V HN 2.794 nan 8.190 nan 0.000 0.455 118 A N 0.321 123.252 122.820 0.185 0.000 2.469 118 A HA 0.980 5.295 4.320 -0.009 0.000 0.299 118 A C -0.533 177.210 177.584 0.264 0.000 1.098 118 A CA -0.133 52.026 52.037 0.202 0.000 0.737 118 A CB 1.878 20.966 19.000 0.147 0.000 1.312 118 A HN 2.289 nan 8.150 nan 0.000 0.414 119 V N -2.683 117.388 119.914 0.262 0.000 3.001 119 V HA 0.957 5.072 4.120 -0.009 0.000 0.314 119 V C -0.926 175.436 176.094 0.446 0.000 1.099 119 V CA -0.747 61.718 62.300 0.275 0.000 0.989 119 V CB 1.965 33.837 31.823 0.082 0.000 1.040 119 V HN 1.276 nan 8.190 nan 0.000 0.434 120 W N 1.956 123.376 121.300 0.200 0.000 4.179 120 W HA 0.336 4.991 4.660 -0.009 0.000 0.279 120 W C -0.499 176.111 176.519 0.152 0.000 1.268 120 W CA -0.796 56.645 57.345 0.160 0.000 1.284 120 W CB 1.579 31.109 29.460 0.118 0.000 1.216 120 W HN 0.914 nan 8.180 nan 0.000 0.509 121 K N 3.405 123.718 120.400 -0.145 0.000 3.777 121 K HA -0.152 4.162 4.320 -0.009 0.000 0.276 121 K C 0.900 177.531 176.600 0.051 0.000 0.877 121 K CA 1.828 58.085 56.287 -0.051 0.000 0.724 121 K CB -1.226 31.306 32.500 0.053 0.000 1.589 121 K HN 1.124 nan 8.250 nan 0.000 0.444 122 G N -0.082 108.723 108.800 0.008 0.000 2.168 122 G HA2 -0.364 3.590 3.960 -0.009 0.000 0.257 122 G HA3 -0.364 3.590 3.960 -0.009 0.000 0.257 122 G C -0.196 174.667 174.900 -0.061 0.000 0.997 122 G CA 0.920 46.011 45.100 -0.014 0.000 0.708 122 G HN 0.416 nan 8.290 nan 0.000 0.520 123 K N -0.879 119.489 120.400 -0.053 0.000 2.426 123 K HA 0.656 4.971 4.320 -0.009 0.000 0.251 123 K C -0.556 175.822 176.600 -0.369 0.000 0.941 123 K CA -0.951 55.169 56.287 -0.279 0.000 0.808 123 K CB 3.018 35.291 32.500 -0.378 0.000 1.265 123 K HN 0.025 nan 8.250 nan 0.000 0.432 124 V N 2.928 122.507 119.914 -0.559 0.000 2.417 124 V HA 0.362 4.476 4.120 -0.009 0.000 0.291 124 V C -1.211 174.518 176.094 -0.608 0.000 1.024 124 V CA -0.791 61.264 62.300 -0.409 0.000 0.861 124 V CB 0.617 32.290 31.823 -0.250 0.000 0.985 124 V HN 0.586 nan 8.190 nan 0.000 0.436 125 Y N 3.300 123.512 120.300 -0.147 0.000 2.352 125 Y HA 0.708 5.252 4.550 -0.009 0.000 0.339 125 Y C 0.015 175.861 175.900 -0.090 0.000 0.992 125 Y CA -0.787 57.205 58.100 -0.180 0.000 1.100 125 Y CB 2.074 40.450 38.460 -0.139 0.000 1.192 125 Y HN 0.431 nan 8.280 nan 0.000 0.458 126 V N 2.556 122.474 119.914 0.007 0.000 2.709 126 V HA 0.825 4.939 4.120 -0.009 0.000 0.308 126 V C -0.349 175.771 176.094 0.044 0.000 1.062 126 V CA -0.587 61.745 62.300 0.054 0.000 0.901 126 V CB 1.957 33.827 31.823 0.077 0.000 1.003 126 V HN 0.879 nan 8.190 nan 0.000 0.425 127 G N 5.315 114.155 108.800 0.067 0.000 2.327 127 G HA2 0.533 4.487 3.960 -0.009 0.000 0.302 127 G HA3 0.533 4.487 3.960 -0.009 0.000 0.302 127 G C -0.602 174.336 174.900 0.064 0.000 1.113 127 G CA -0.297 44.840 45.100 0.061 0.000 0.921 127 G HN 0.835 nan 8.290 nan 0.000 0.425 128 V N 4.498 124.444 119.914 0.054 0.000 2.649 128 V HA 0.098 4.212 4.120 -0.009 0.000 0.292 128 V C 1.798 177.927 176.094 0.059 0.000 1.055 128 V CA -0.600 61.736 62.300 0.060 0.000 1.023 128 V CB 1.662 33.515 31.823 0.049 0.000 0.992 128 V HN 0.757 nan 8.190 nan 0.000 0.480 129 L N 2.886 124.151 121.223 0.070 0.000 1.997 129 L HA -0.204 4.130 4.340 -0.009 0.000 0.216 129 L C 2.207 179.106 176.870 0.049 0.000 1.074 129 L CA 2.603 57.478 54.840 0.058 0.000 0.763 129 L CB -0.304 41.806 42.059 0.085 0.000 0.890 129 L HN 1.091 nan 8.230 nan 0.000 0.434 130 D N -1.058 119.373 120.400 0.052 0.000 2.390 130 D HA -0.007 4.628 4.640 -0.009 0.000 0.235 130 D C 1.268 177.576 176.300 0.012 0.000 1.040 130 D CA 0.905 54.916 54.000 0.018 0.000 0.923 130 D CB -0.284 40.517 40.800 0.002 0.000 0.886 130 D HN 0.480 nan 8.370 nan 0.000 0.532 131 G N -0.522 108.297 108.800 0.033 0.000 2.176 131 G HA2 -0.287 3.668 3.960 -0.009 0.000 0.232 131 G HA3 -0.287 3.668 3.960 -0.009 0.000 0.232 131 G C 0.243 175.158 174.900 0.025 0.000 0.986 131 G CA -0.230 44.895 45.100 0.041 0.000 0.643 131 G HN 0.471 nan 8.290 nan 0.000 0.522 132 R N -0.530 119.979 120.500 0.015 0.000 2.459 132 R HA 0.675 5.009 4.340 -0.009 0.000 0.281 132 R C -0.433 175.866 176.300 -0.002 0.000 1.050 132 R CA -0.684 55.417 56.100 0.003 0.000 1.055 132 R CB 1.312 31.618 30.300 0.009 0.000 1.045 132 R HN 0.230 nan 8.270 nan 0.000 0.495 133 L N 1.758 122.963 121.223 -0.030 0.000 2.325 133 L HA 0.361 4.696 4.340 -0.009 0.000 0.281 133 L C -0.953 175.889 176.870 -0.047 0.000 1.004 133 L CA 0.096 54.916 54.840 -0.033 0.000 0.823 133 L CB 1.433 43.437 42.059 -0.092 0.000 1.236 133 L HN 0.603 nan 8.230 nan 0.000 0.415 134 E N 3.793 123.883 120.200 -0.183 0.000 2.288 134 E HA 0.768 5.113 4.350 -0.009 0.000 0.268 134 E C -1.226 174.885 176.600 -0.815 0.000 0.885 134 E CA -1.174 54.964 56.400 -0.436 0.000 0.767 134 E CB 2.051 31.624 29.700 -0.212 0.000 1.220 134 E HN 0.737 nan 8.360 nan 0.000 0.427 135 A N 2.737 124.726 122.820 -1.384 0.000 2.312 135 A HA 0.720 5.035 4.320 -0.009 0.000 0.326 135 A C -0.563 176.393 177.584 -1.045 0.000 1.172 135 A CA -0.499 50.626 52.037 -1.521 0.000 0.821 135 A CB 0.379 18.110 19.000 -2.115 0.000 1.166 135 A HN 0.559 nan 8.150 nan 0.000 0.493 136 I N 1.385 121.402 120.570 -0.923 0.000 2.533 136 I HA 0.215 4.379 4.170 -0.009 0.000 0.290 136 I C -0.613 175.123 176.117 -0.635 0.000 1.056 136 I CA -0.750 60.066 61.300 -0.805 0.000 1.057 136 I CB 2.079 39.594 38.000 -0.808 0.000 1.240 136 I HN 0.642 nan 8.210 nan 0.000 0.423 137 D N 4.660 124.719 120.400 -0.567 0.000 2.434 137 D HA 0.092 4.727 4.640 -0.009 0.000 0.252 137 D C 0.967 177.037 176.300 -0.383 0.000 1.185 137 D CA 0.252 54.012 54.000 -0.400 0.000 0.886 137 D CB 1.734 42.331 40.800 -0.339 0.000 1.148 137 D HN 0.729 nan 8.370 nan 0.000 0.483 138 A N 5.181 127.890 122.820 -0.186 0.000 1.972 138 A HA -0.181 4.134 4.320 -0.009 0.000 0.219 138 A C 2.039 179.777 177.584 0.257 0.000 1.169 138 A CA 1.320 53.393 52.037 0.061 0.000 0.635 138 A CB -0.170 18.832 19.000 0.003 0.000 0.810 138 A HN 0.677 nan 8.150 nan 0.000 0.446 139 K N -0.688 119.742 120.400 0.050 0.000 2.099 139 K HA -0.089 4.226 4.320 -0.009 0.000 0.203 139 K C 2.137 178.717 176.600 -0.033 0.000 1.047 139 K CA 1.696 58.030 56.287 0.078 0.000 0.963 139 K CB -0.215 32.296 32.500 0.019 0.000 0.759 139 K HN 0.554 nan 8.250 nan 0.000 0.451 140 T N -3.192 111.233 114.554 -0.215 0.000 3.014 140 T HA 0.134 4.479 4.350 -0.009 0.000 0.263 140 T C 1.427 175.784 174.700 -0.571 0.000 1.078 140 T CA 0.900 62.830 62.100 -0.283 0.000 1.135 140 T CB 0.043 68.773 68.868 -0.229 0.000 0.895 140 T HN 0.436 nan 8.240 nan 0.000 0.480 141 G N 0.999 109.130 108.800 -1.114 0.000 2.159 141 G HA2 -0.240 3.714 3.960 -0.009 0.000 0.256 141 G HA3 -0.240 3.714 3.960 -0.009 0.000 0.256 141 G C -0.148 174.222 174.900 -0.883 0.000 0.977 141 G CA 0.211 44.273 45.100 -1.731 0.000 0.652 141 G HN 0.700 nan 8.290 nan 0.000 0.531 142 Q N -0.290 119.137 119.800 -0.622 0.000 2.230 142 Q HA 0.471 4.805 4.340 -0.009 0.000 0.248 142 Q C 0.682 176.361 176.000 -0.536 0.000 0.915 142 Q CA -0.837 54.714 55.803 -0.420 0.000 0.900 142 Q CB 1.272 29.852 28.738 -0.263 0.000 1.229 142 Q HN 0.359 nan 8.270 nan 0.000 0.439 143 R N 0.760 120.979 120.500 -0.470 0.000 2.570 143 R HA 0.104 4.438 4.340 -0.009 0.000 0.277 143 R C -0.033 176.059 176.300 -0.345 0.000 1.039 143 R CA 0.534 56.327 56.100 -0.511 0.000 1.065 143 R CB 0.540 30.678 30.300 -0.269 0.000 0.964 143 R HN 0.850 nan 8.270 nan 0.000 0.428 144 A N 6.273 128.853 122.820 -0.401 0.000 1.909 144 A HA 0.172 4.486 4.320 -0.009 0.000 0.209 144 A C -0.083 177.481 177.584 -0.033 0.000 1.247 144 A CA 0.534 52.427 52.037 -0.239 0.000 0.660 144 A CB 0.176 18.979 19.000 -0.328 0.000 0.910 144 A HN 0.878 nan 8.150 nan 0.000 0.465 145 W N -2.808 118.396 121.300 -0.158 0.000 3.025 145 W HA 0.699 5.354 4.660 -0.009 0.000 0.343 145 W C -1.194 175.259 176.519 -0.111 0.000 1.246 145 W CA -0.167 57.112 57.345 -0.109 0.000 1.178 145 W CB 0.741 30.154 29.460 -0.078 0.000 1.463 145 W HN 0.314 nan 8.180 nan 0.000 0.578 146 S N 1.490 117.442 115.700 0.420 0.000 2.566 146 S HA 0.620 5.084 4.470 -0.009 0.000 0.273 146 S C -1.451 173.279 174.600 0.217 0.000 1.157 146 S CA -0.405 57.951 58.200 0.260 0.000 0.938 146 S CB 1.225 64.479 63.200 0.089 0.000 1.087 146 S HN 1.286 nan 8.310 nan 0.000 0.474 147 V N 1.527 121.530 119.914 0.148 0.000 2.789 147 V HA 0.710 4.825 4.120 -0.009 0.000 0.311 147 V C -1.072 174.999 176.094 -0.037 0.000 1.073 147 V CA -0.773 61.521 62.300 -0.009 0.000 0.921 147 V CB 2.025 33.723 31.823 -0.208 0.000 1.009 147 V HN 0.857 nan 8.190 nan 0.000 0.426 148 D N 3.539 123.941 120.400 0.002 0.000 2.380 148 D HA 0.243 4.878 4.640 -0.009 0.000 0.230 148 D C 1.409 177.743 176.300 0.058 0.000 1.154 148 D CA 0.553 54.571 54.000 0.029 0.000 0.859 148 D CB 1.838 42.678 40.800 0.067 0.000 1.045 148 D HN 0.985 nan 8.370 nan 0.000 0.495 149 T N 1.216 115.798 114.554 0.047 0.000 3.072 149 T HA 0.005 4.349 4.350 -0.009 0.000 0.266 149 T C 0.945 175.736 174.700 0.152 0.000 1.127 149 T CA 0.092 62.278 62.100 0.145 0.000 1.107 149 T CB -0.025 68.938 68.868 0.158 0.000 0.910 149 T HN 0.242 nan 8.240 nan 0.000 0.513 150 R N 1.122 121.690 120.500 0.113 0.000 2.404 150 R HA 0.436 4.771 4.340 -0.009 0.000 0.315 150 R C 1.393 177.767 176.300 0.124 0.000 1.032 150 R CA 0.171 56.333 56.100 0.104 0.000 0.992 150 R CB 0.427 30.853 30.300 0.210 0.000 0.959 150 R HN 0.349 nan 8.270 nan 0.000 0.428 151 A N 2.602 125.416 122.820 -0.009 0.000 2.119 151 A HA -0.073 4.242 4.320 -0.009 0.000 0.216 151 A C 0.398 178.045 177.584 0.105 0.000 1.152 151 A CA 0.859 52.878 52.037 -0.030 0.000 0.708 151 A CB 0.156 19.033 19.000 -0.204 0.000 0.805 151 A HN 0.657 nan 8.150 nan 0.000 0.460 152 D N -2.151 118.412 120.400 0.272 0.000 2.613 152 D HA 0.189 4.824 4.640 -0.009 0.000 0.230 152 D C 0.054 176.569 176.300 0.359 0.000 1.365 152 D CA -0.482 53.669 54.000 0.250 0.000 0.976 152 D CB 0.102 41.061 40.800 0.265 0.000 1.415 152 D HN 0.367 nan 8.370 nan 0.000 0.589 153 H N 1.750 120.886 119.070 0.109 0.000 2.543 153 H HA 0.005 4.556 4.556 -0.009 0.000 0.286 153 H C 0.996 176.346 175.328 0.037 0.000 1.037 153 H CA 0.581 56.673 56.048 0.073 0.000 1.250 153 H CB 0.939 30.720 29.762 0.031 0.000 1.373 153 H HN 0.211 nan 8.280 nan 0.000 0.580 154 K N 0.499 120.990 120.400 0.152 0.000 2.418 154 K HA 0.051 4.366 4.320 -0.009 0.000 0.195 154 K C 0.470 177.074 176.600 0.007 0.000 1.035 154 K CA 0.191 56.511 56.287 0.054 0.000 1.003 154 K CB 0.501 33.022 32.500 0.035 0.000 0.793 154 K HN 0.093 nan 8.250 nan 0.000 0.494 155 R N 0.718 121.239 120.500 0.035 0.000 2.540 155 R HA 0.216 4.551 4.340 -0.009 0.000 0.287 155 R C -0.208 175.983 176.300 -0.181 0.000 0.980 155 R CA -0.322 55.709 56.100 -0.114 0.000 0.966 155 R CB 1.576 31.739 30.300 -0.229 0.000 1.106 155 R HN -0.141 nan 8.270 nan 0.000 0.480 156 S N 2.942 118.460 115.700 -0.302 0.000 4.120 156 S HA 0.139 4.604 4.470 -0.009 0.000 0.215 156 S C -0.571 173.847 174.600 -0.303 0.000 1.347 156 S CA -0.137 57.837 58.200 -0.377 0.000 0.889 156 S CB -0.624 62.172 63.200 -0.673 0.000 1.585 156 S HN 0.257 nan 8.310 nan 0.000 0.447 157 Y N 2.073 122.328 120.300 -0.075 0.000 2.308 157 Y HA 0.498 5.044 4.550 -0.008 0.000 0.329 157 Y C 1.221 177.093 175.900 -0.047 0.000 1.111 157 Y CA -0.609 57.479 58.100 -0.020 0.000 1.179 157 Y CB 1.193 39.686 38.460 0.055 0.000 1.201 157 Y HN 0.417 nan 8.280 nan 0.000 0.483 158 T N 0.587 115.236 114.554 0.159 0.000 2.816 158 T HA 0.788 5.133 4.350 -0.009 0.000 0.299 158 T C -1.098 173.664 174.700 0.103 0.000 1.230 158 T CA -0.899 61.249 62.100 0.080 0.000 1.007 158 T CB 1.497 70.374 68.868 0.015 0.000 1.289 158 T HN 0.396 nan 8.240 nan 0.000 0.508 159 I N 1.651 122.270 120.570 0.082 0.000 2.466 159 I HA 0.423 4.588 4.170 -0.009 0.000 0.289 159 I C 0.841 177.012 176.117 0.089 0.000 1.026 159 I CA -0.913 60.449 61.300 0.103 0.000 1.078 159 I CB 2.596 40.648 38.000 0.088 0.000 1.249 159 I HN 1.090 nan 8.210 nan 0.000 0.429 160 T N 0.189 114.817 114.554 0.124 0.000 2.964 160 T HA 0.229 4.573 4.350 -0.009 0.000 0.250 160 T C 0.856 175.616 174.700 0.099 0.000 0.982 160 T CA 0.053 62.203 62.100 0.083 0.000 0.959 160 T CB 0.393 69.300 68.868 0.065 0.000 1.141 160 T HN 0.573 nan 8.240 nan 0.000 0.494 161 G N 1.199 110.103 108.800 0.173 0.000 2.588 161 G HA2 0.602 4.557 3.960 -0.009 0.000 0.281 161 G HA3 0.602 4.557 3.960 -0.009 0.000 0.281 161 G C -0.265 174.726 174.900 0.152 0.000 1.236 161 G CA -0.408 44.791 45.100 0.165 0.000 0.969 161 G HN 0.677 nan 8.290 nan 0.000 0.504 162 A N 0.853 123.773 122.820 0.166 0.000 2.309 162 A HA 0.747 5.062 4.320 -0.009 0.000 0.298 162 A C -1.944 175.735 177.584 0.158 0.000 1.165 162 A CA -1.294 50.838 52.037 0.158 0.000 0.821 162 A CB 0.970 20.072 19.000 0.170 0.000 1.102 162 A HN 0.531 nan 8.150 nan 0.000 0.500 163 P HA 0.540 nan 4.420 nan 0.000 0.276 163 P C -0.847 176.455 177.300 0.004 0.000 1.252 163 P CA -0.409 62.695 63.100 0.006 0.000 0.802 163 P CB 0.939 32.629 31.700 -0.016 0.000 1.035 164 R N -0.117 120.318 120.500 -0.108 0.000 2.740 164 R HA 0.598 4.932 4.340 -0.009 0.000 0.282 164 R C -1.012 175.184 176.300 -0.173 0.000 0.969 164 R CA -0.941 55.136 56.100 -0.038 0.000 0.918 164 R CB 1.641 31.955 30.300 0.022 0.000 1.175 164 R HN 0.179 nan 8.270 nan 0.000 0.464 165 V N 2.538 122.387 119.914 -0.107 0.000 2.384 165 V HA 0.554 4.669 4.120 -0.009 0.000 0.287 165 V C -0.735 175.160 176.094 -0.330 0.000 1.020 165 V CA -0.777 61.301 62.300 -0.371 0.000 0.850 165 V CB 1.768 33.310 31.823 -0.469 0.000 0.987 165 V HN 0.409 nan 8.190 nan 0.000 0.436 166 V N 4.308 123.881 119.914 -0.568 0.000 2.525 166 V HA 0.423 4.538 4.120 -0.009 0.000 0.299 166 V C 0.326 176.101 176.094 -0.532 0.000 1.034 166 V CA -0.841 61.077 62.300 -0.637 0.000 0.863 166 V CB 1.380 32.635 31.823 -0.947 0.000 0.999 166 V HN 1.068 nan 8.190 nan 0.000 0.423 167 N N 3.855 122.378 118.700 -0.294 0.000 2.725 167 N HA -0.227 4.507 4.740 -0.009 0.000 0.251 167 N C 1.043 176.433 175.510 -0.200 0.000 1.031 167 N CA 0.453 53.444 53.050 -0.098 0.000 0.720 167 N CB -0.712 37.724 38.487 -0.086 0.000 0.930 167 N HN 1.445 nan 8.380 nan 0.000 0.543 168 G N -0.656 107.835 108.800 -0.515 0.000 2.155 168 G HA2 -0.366 3.588 3.960 -0.009 0.000 0.257 168 G HA3 -0.366 3.588 3.960 -0.009 0.000 0.257 168 G C -0.158 174.385 174.900 -0.596 0.000 0.983 168 G CA 0.927 45.686 45.100 -0.569 0.000 0.676 168 G HN 0.522 nan 8.290 nan 0.000 0.528 169 K N -0.042 119.977 120.400 -0.636 0.000 2.292 169 K HA 0.603 4.918 4.320 -0.009 0.000 0.257 169 K C -0.195 176.058 176.600 -0.579 0.000 0.940 169 K CA -0.952 55.031 56.287 -0.507 0.000 0.811 169 K CB 2.977 35.241 32.500 -0.394 0.000 1.120 169 K HN 0.011 nan 8.250 nan 0.000 0.428 170 V N 3.627 123.254 119.914 -0.478 0.000 2.385 170 V HA 0.134 4.249 4.120 -0.009 0.000 0.269 170 V C -0.063 175.819 176.094 -0.353 0.000 1.043 170 V CA -0.788 61.251 62.300 -0.435 0.000 0.906 170 V CB 1.068 32.694 31.823 -0.329 0.000 0.995 170 V HN 0.463 nan 8.190 nan 0.000 0.467 171 V N 6.985 126.646 119.914 -0.421 0.000 2.407 171 V HA 0.581 4.696 4.120 -0.009 0.000 0.278 171 V C -0.184 175.609 176.094 -0.502 0.000 1.037 171 V CA -0.333 61.651 62.300 -0.527 0.000 0.900 171 V CB 1.393 32.825 31.823 -0.651 0.000 0.983 171 V HN 0.714 nan 8.190 nan 0.000 0.459 172 I N 3.274 123.621 120.570 -0.371 0.000 2.841 172 I HA 0.804 4.968 4.170 -0.009 0.000 0.298 172 I C 0.249 176.368 176.117 0.003 0.000 1.304 172 I CA 0.174 61.374 61.300 -0.166 0.000 1.019 172 I CB 2.173 40.169 38.000 -0.007 0.000 1.282 172 I HN 0.646 nan 8.210 nan 0.000 0.432 173 G N 3.359 112.277 108.800 0.196 0.000 3.099 173 G HA2 0.722 4.676 3.960 -0.009 0.000 0.151 173 G HA3 0.722 4.676 3.960 -0.009 0.000 0.151 173 G C -1.212 173.734 174.900 0.076 0.000 1.265 173 G CA -0.065 45.144 45.100 0.183 0.000 0.981 173 G HN 0.937 nan 8.290 nan 0.000 0.601 174 N N -2.898 115.859 118.700 0.095 0.000 3.185 174 N HA 0.537 5.272 4.740 -0.009 0.000 0.238 174 N C -0.571 175.091 175.510 0.253 0.000 1.451 174 N CA -0.219 52.905 53.050 0.124 0.000 0.888 174 N CB 0.827 39.305 38.487 -0.015 0.000 1.413 174 N HN 0.864 nan 8.380 nan 0.000 0.511 175 G N -2.955 105.983 108.800 0.229 0.000 2.568 175 G HA2 0.655 4.610 3.960 -0.009 0.000 0.313 175 G HA3 0.655 4.610 3.960 -0.009 0.000 0.313 175 G C 0.278 175.255 174.900 0.129 0.000 1.227 175 G CA -0.530 44.668 45.100 0.165 0.000 0.979 175 G HN 1.613 nan 8.290 nan 0.000 0.486 176 G N -1.859 106.988 108.800 0.080 0.000 2.834 176 G HA2 0.241 4.196 3.960 -0.009 0.000 0.217 176 G HA3 0.241 4.196 3.960 -0.009 0.000 0.217 176 G C 1.092 176.057 174.900 0.108 0.000 0.974 176 G CA 0.844 46.026 45.100 0.136 0.000 0.826 176 G HN 1.522 nan 8.290 nan 0.000 0.584 177 A N 0.227 123.085 122.820 0.063 0.000 2.178 177 A HA 0.252 4.566 4.320 -0.009 0.000 0.218 177 A C 1.838 179.427 177.584 0.008 0.000 1.157 177 A CA 2.151 54.234 52.037 0.078 0.000 0.689 177 A CB -0.145 18.936 19.000 0.135 0.000 0.787 177 A HN 0.335 nan 8.150 nan 0.000 0.465 178 E N -1.362 118.723 120.200 -0.191 0.000 2.371 178 E HA 0.089 4.433 4.350 -0.009 0.000 0.194 178 E C 0.831 176.982 176.600 -0.748 0.000 1.012 178 E CA 0.681 56.728 56.400 -0.589 0.000 0.860 178 E CB -0.183 28.800 29.700 -1.195 0.000 0.811 178 E HN 0.738 nan 8.360 nan 0.000 0.502 179 F N -0.937 118.880 119.950 -0.222 0.000 2.678 179 F HA 0.371 4.894 4.527 -0.007 0.000 0.291 179 F C 0.935 176.656 175.800 -0.131 0.000 1.123 179 F CA 0.407 58.303 58.000 -0.172 0.000 1.395 179 F CB 0.940 39.838 39.000 -0.170 0.000 1.121 179 F HN -0.050 nan 8.300 nan 0.000 0.592 180 G N 1.617 110.447 108.800 0.049 0.000 2.798 180 G HA2 0.227 4.182 3.960 -0.009 0.000 0.658 180 G HA3 0.227 4.182 3.960 -0.009 0.000 0.658 180 G C -1.046 173.842 174.900 -0.019 0.000 1.148 180 G CA -0.506 44.612 45.100 0.030 0.000 1.200 180 G HN 0.684 nan 8.290 nan 0.000 0.519 181 V N -0.736 119.169 119.914 -0.015 0.000 3.188 181 V HA 0.901 5.016 4.120 -0.009 0.000 0.305 181 V C 0.048 176.218 176.094 0.127 0.000 1.232 181 V CA -1.533 60.714 62.300 -0.088 0.000 1.043 181 V CB 2.074 33.586 31.823 -0.519 0.000 1.068 181 V HN 0.970 nan 8.190 nan 0.000 0.439 182 R N 1.385 122.055 120.500 0.283 0.000 2.202 182 R HA 0.601 4.935 4.340 -0.009 0.000 0.334 182 R C 0.379 177.006 176.300 0.545 0.000 1.036 182 R CA 0.248 56.569 56.100 0.368 0.000 0.878 182 R CB 0.910 31.425 30.300 0.359 0.000 1.067 182 R HN 1.294 nan 8.270 nan 0.000 0.457 183 G N 3.169 112.203 108.800 0.390 0.000 2.527 183 G HA2 0.284 4.238 3.960 -0.009 0.000 0.248 183 G HA3 0.284 4.238 3.960 -0.009 0.000 0.248 183 G C -1.174 173.932 174.900 0.342 0.000 1.231 183 G CA -0.108 45.180 45.100 0.313 0.000 0.838 183 G HN 0.707 nan 8.290 nan 0.000 0.570 184 Y N -2.238 118.135 120.300 0.121 0.000 2.702 184 Y HA 0.590 5.135 4.550 -0.009 0.000 0.336 184 Y C -1.380 174.543 175.900 0.038 0.000 1.203 184 Y CA -1.617 56.436 58.100 -0.078 0.000 1.072 184 Y CB 0.857 38.922 38.460 -0.658 0.000 1.327 184 Y HN 0.517 nan 8.280 nan 0.000 0.456 185 V N 2.026 122.129 119.914 0.314 0.000 2.588 185 V HA 0.719 4.833 4.120 -0.009 0.000 0.304 185 V C -0.641 175.538 176.094 0.141 0.000 1.042 185 V CA -0.433 62.029 62.300 0.269 0.000 0.877 185 V CB 1.915 33.985 31.823 0.412 0.000 0.996 185 V HN 0.956 nan 8.190 nan 0.000 0.425 186 T N 3.306 117.816 114.554 -0.074 0.000 2.885 186 T HA 0.800 5.145 4.350 -0.009 0.000 0.285 186 T C -0.270 173.948 174.700 -0.804 0.000 1.019 186 T CA -0.497 61.346 62.100 -0.429 0.000 1.010 186 T CB 1.918 70.595 68.868 -0.318 0.000 1.022 186 T HN 0.917 nan 8.240 nan 0.000 0.466 187 A N 2.258 124.273 122.820 -1.343 0.000 2.318 187 A HA 0.770 5.084 4.320 -0.009 0.000 0.317 187 A C -1.545 175.433 177.584 -1.011 0.000 1.159 187 A CA -0.658 50.614 52.037 -1.275 0.000 0.799 187 A CB 0.470 18.239 19.000 -2.051 0.000 1.194 187 A HN 0.788 nan 8.150 nan 0.000 0.479 188 Y N 0.376 120.382 120.300 -0.489 0.000 2.509 188 Y HA 0.406 4.950 4.550 -0.009 0.000 0.341 188 Y C 0.318 176.003 175.900 -0.359 0.000 1.038 188 Y CA -0.635 57.238 58.100 -0.379 0.000 1.089 188 Y CB 1.549 39.842 38.460 -0.279 0.000 1.241 188 Y HN 0.830 nan 8.280 nan 0.000 0.468 189 D N 1.036 121.318 120.400 -0.197 0.000 2.425 189 D HA 0.239 4.874 4.640 -0.009 0.000 0.247 189 D C 0.855 177.084 176.300 -0.118 0.000 1.147 189 D CA 0.485 54.367 54.000 -0.197 0.000 0.879 189 D CB 1.296 41.983 40.800 -0.189 0.000 1.179 189 D HN 0.695 nan 8.370 nan 0.000 0.456 190 A N 4.173 126.931 122.820 -0.104 0.000 1.978 190 A HA -0.191 4.123 4.320 -0.009 0.000 0.220 190 A C 1.841 179.697 177.584 0.453 0.000 1.170 190 A CA 1.201 53.289 52.037 0.085 0.000 0.636 190 A CB -0.339 18.506 19.000 -0.258 0.000 0.810 190 A HN 0.670 nan 8.150 nan 0.000 0.448 191 E N -0.693 119.638 120.200 0.217 0.000 2.042 191 E HA -0.068 4.277 4.350 -0.009 0.000 0.189 191 E C 2.148 178.791 176.600 0.072 0.000 0.974 191 E CA 1.895 58.431 56.400 0.228 0.000 0.806 191 E CB -0.882 28.890 29.700 0.120 0.000 0.769 191 E HN 0.749 nan 8.360 nan 0.000 0.451 192 T N -3.212 111.206 114.554 -0.227 0.000 3.022 192 T HA 0.336 4.681 4.350 -0.009 0.000 0.250 192 T C 1.449 175.526 174.700 -1.037 0.000 1.060 192 T CA 0.635 62.460 62.100 -0.457 0.000 1.013 192 T CB 0.481 69.196 68.868 -0.256 0.000 0.982 192 T HN 0.267 nan 8.240 nan 0.000 0.508 193 G N 1.846 109.832 108.800 -1.358 0.000 2.153 193 G HA2 -0.289 3.666 3.960 -0.009 0.000 0.252 193 G HA3 -0.289 3.666 3.960 -0.009 0.000 0.252 193 G C -0.073 174.444 174.900 -0.638 0.000 0.994 193 G CA 0.321 44.362 45.100 -1.766 0.000 0.698 193 G HN 0.808 nan 8.290 nan 0.000 0.521 194 K N 0.908 121.068 120.400 -0.400 0.000 2.339 194 K HA 0.268 4.583 4.320 -0.009 0.000 0.286 194 K C 0.607 177.119 176.600 -0.146 0.000 1.050 194 K CA -0.431 55.734 56.287 -0.202 0.000 0.956 194 K CB 0.334 32.726 32.500 -0.179 0.000 0.990 194 K HN 0.377 nan 8.250 nan 0.000 0.475 195 E N 3.269 123.400 120.200 -0.114 0.000 2.498 195 E HA -0.074 4.270 4.350 -0.009 0.000 0.252 195 E C 0.227 176.634 176.600 -0.322 0.000 1.025 195 E CA -0.110 56.069 56.400 -0.370 0.000 0.938 195 E CB 0.811 30.308 29.700 -0.338 0.000 0.947 195 E HN 0.732 nan 8.360 nan 0.000 0.478 196 A N 6.765 129.328 122.820 -0.428 0.000 1.861 196 A HA 0.072 4.386 4.320 -0.009 0.000 0.212 196 A C 0.131 177.660 177.584 -0.091 0.000 1.199 196 A CA 0.911 52.794 52.037 -0.255 0.000 0.613 196 A CB 0.062 18.877 19.000 -0.308 0.000 0.846 196 A HN 0.816 nan 8.150 nan 0.000 0.446 197 W N -2.602 118.545 121.300 -0.255 0.000 2.989 197 W HA 0.706 5.361 4.660 -0.009 0.000 0.344 197 W C -1.119 175.272 176.519 -0.214 0.000 1.233 197 W CA -0.962 56.270 57.345 -0.188 0.000 1.187 197 W CB 0.719 30.105 29.460 -0.124 0.000 1.443 197 W HN 0.142 nan 8.180 nan 0.000 0.573 198 R N 1.654 122.364 120.500 0.350 0.000 2.533 198 R HA 0.520 4.854 4.340 -0.009 0.000 0.288 198 R C -2.419 174.090 176.300 0.348 0.000 1.039 198 R CA -0.604 55.614 56.100 0.198 0.000 0.909 198 R CB 2.200 32.416 30.300 -0.140 0.000 1.195 198 R HN 0.468 nan 8.270 nan 0.000 0.438 199 F N 5.293 125.406 119.950 0.271 0.000 2.375 199 F HA 0.418 4.939 4.527 -0.009 0.000 0.361 199 F C -1.366 174.510 175.800 0.127 0.000 1.117 199 F CA -0.565 57.548 58.000 0.190 0.000 1.037 199 F CB 0.616 39.722 39.000 0.178 0.000 1.192 199 F HN 0.484 nan 8.300 nan 0.000 0.452 200 Y N 3.143 123.266 120.300 -0.295 0.000 2.346 200 Y HA 0.149 4.693 4.550 -0.009 0.000 0.330 200 Y C 1.866 177.550 175.900 -0.360 0.000 1.178 200 Y CA 0.515 58.523 58.100 -0.152 0.000 1.331 200 Y CB 1.393 39.776 38.460 -0.129 0.000 1.253 200 Y HN 0.684 nan 8.280 nan 0.000 0.529 201 T N -1.410 113.238 114.554 0.158 0.000 3.065 201 T HA 0.245 4.589 4.350 -0.009 0.000 0.252 201 T C 0.059 174.932 174.700 0.288 0.000 1.099 201 T CA 0.488 62.759 62.100 0.284 0.000 1.063 201 T CB -0.622 68.463 68.868 0.361 0.000 0.948 201 T HN 0.391 nan 8.240 nan 0.000 0.506 202 V N -2.392 117.584 119.914 0.103 0.000 3.087 202 V HA 0.724 4.838 4.120 -0.009 0.000 0.306 202 V C -3.176 172.711 176.094 -0.344 0.000 1.187 202 V CA -2.881 59.324 62.300 -0.158 0.000 0.999 202 V CB 2.160 33.844 31.823 -0.232 0.000 1.049 202 V HN -0.129 nan 8.190 nan 0.000 0.431 203 P HA 0.320 nan 4.420 nan 0.000 0.271 203 P C 0.147 177.256 177.300 -0.320 0.000 1.233 203 P CA 0.691 63.499 63.100 -0.487 0.000 0.789 203 P CB 0.999 32.349 31.700 -0.583 0.000 0.951 204 G N 0.038 108.715 108.800 -0.204 0.000 3.019 204 G HA2 0.154 4.108 3.960 -0.009 0.000 0.152 204 G HA3 0.154 4.108 3.960 -0.009 0.000 0.152 204 G C -0.574 174.275 174.900 -0.085 0.000 1.320 204 G CA -0.195 44.824 45.100 -0.136 0.000 1.013 204 G HN 0.489 nan 8.290 nan 0.000 0.593 205 D N 1.506 121.825 120.400 -0.134 0.000 2.479 205 D HA 0.058 4.693 4.640 -0.009 0.000 0.257 205 D C -0.781 175.455 176.300 -0.107 0.000 1.230 205 D CA -1.424 52.492 54.000 -0.140 0.000 0.912 205 D CB 1.326 42.051 40.800 -0.125 0.000 1.130 205 D HN 0.004 nan 8.370 nan 0.000 0.515 206 P HA -0.128 nan 4.420 nan 0.000 0.228 206 P C 0.799 178.064 177.300 -0.060 0.000 1.151 206 P CA 0.796 63.866 63.100 -0.050 0.000 0.770 206 P CB 0.397 32.091 31.700 -0.011 0.000 0.786 207 K N -0.413 119.945 120.400 -0.070 0.000 2.062 207 K HA 0.023 4.337 4.320 -0.009 0.000 0.205 207 K C 1.175 177.740 176.600 -0.058 0.000 1.051 207 K CA 0.540 56.792 56.287 -0.058 0.000 0.941 207 K CB -0.318 32.146 32.500 -0.060 0.000 0.719 207 K HN 0.205 nan 8.250 nan 0.000 0.440 208 L N 2.400 123.581 121.223 -0.071 0.000 2.417 208 L HA 0.190 4.524 4.340 -0.009 0.000 0.268 208 L C -2.203 174.625 176.870 -0.071 0.000 1.158 208 L CA -2.268 52.529 54.840 -0.071 0.000 0.819 208 L CB -0.015 41.993 42.059 -0.085 0.000 1.112 208 L HN -0.144 nan 8.230 nan 0.000 0.458 209 P HA 0.137 nan 4.420 nan 0.000 0.268 209 P C -2.383 174.875 177.300 -0.071 0.000 1.204 209 P CA -0.738 62.327 63.100 -0.059 0.000 0.768 209 P CB -0.064 31.608 31.700 -0.047 0.000 0.842 210 P HA 0.062 nan 4.420 nan 0.000 0.265 210 P C -0.583 176.675 177.300 -0.069 0.000 1.193 210 P CA 0.395 63.444 63.100 -0.085 0.000 0.765 210 P CB 0.483 32.133 31.700 -0.083 0.000 0.823 211 E N 2.172 122.326 120.200 -0.076 0.000 2.073 211 E HA 0.509 4.854 4.350 -0.009 0.000 0.269 211 E C 0.090 176.673 176.600 -0.028 0.000 0.917 211 E CA -0.547 55.823 56.400 -0.050 0.000 0.757 211 E CB 0.840 30.506 29.700 -0.057 0.000 1.111 211 E HN 0.712 nan 8.360 nan 0.000 0.410 212 G N 2.683 111.478 108.800 -0.008 0.000 2.650 212 G HA2 -0.191 3.764 3.960 -0.009 0.000 0.686 212 G HA3 -0.191 3.764 3.960 -0.009 0.000 0.686 212 G C 0.433 175.348 174.900 0.025 0.000 1.205 212 G CA -0.808 44.307 45.100 0.025 0.000 0.781 212 G HN 0.367 nan 8.290 nan 0.000 0.648 213 K N 0.710 121.144 120.400 0.057 0.000 2.063 213 K HA -0.107 4.208 4.320 -0.009 0.000 0.208 213 K C 2.837 179.416 176.600 -0.035 0.000 1.048 213 K CA 2.469 58.778 56.287 0.036 0.000 0.928 213 K CB -0.927 31.640 32.500 0.112 0.000 0.713 213 K HN 0.889 nan 8.250 nan 0.000 0.442 214 G N 0.792 109.633 108.800 0.068 0.000 2.476 214 G HA2 -0.290 3.664 3.960 -0.009 0.000 0.218 214 G HA3 -0.290 3.664 3.960 -0.009 0.000 0.218 214 G C 1.567 176.516 174.900 0.082 0.000 1.164 214 G CA 1.125 46.289 45.100 0.107 0.000 0.768 214 G HN 0.251 nan 8.290 nan 0.000 0.560 215 M N 0.512 120.110 119.600 -0.004 0.000 2.319 215 M HA 0.142 4.616 4.480 -0.009 0.000 0.265 215 M C 2.346 178.578 176.300 -0.113 0.000 1.068 215 M CA 0.947 56.195 55.300 -0.087 0.000 1.118 215 M CB -0.128 32.405 32.600 -0.112 0.000 1.395 215 M HN 0.368 nan 8.290 nan 0.000 0.435 216 E N -0.318 119.831 120.200 -0.085 0.000 2.110 216 E HA -0.190 4.155 4.350 -0.009 0.000 0.193 216 E C 1.961 178.499 176.600 -0.102 0.000 0.988 216 E CA 1.398 57.750 56.400 -0.080 0.000 0.804 216 E CB -0.241 29.429 29.700 -0.050 0.000 0.745 216 E HN 0.517 nan 8.360 nan 0.000 0.458 217 I N 1.059 121.548 120.570 -0.134 0.000 2.233 217 I HA -0.206 3.959 4.170 -0.009 0.000 0.243 217 I C 2.572 178.551 176.117 -0.229 0.000 1.093 217 I CA 0.800 62.003 61.300 -0.161 0.000 1.380 217 I CB -0.262 37.611 38.000 -0.212 0.000 1.067 217 I HN 0.065 nan 8.210 nan 0.000 0.413 218 A N 0.840 123.460 122.820 -0.333 0.000 1.873 218 A HA -0.141 4.173 4.320 -0.009 0.000 0.215 218 A C 2.557 180.049 177.584 -0.154 0.000 1.186 218 A CA 1.664 53.463 52.037 -0.397 0.000 0.616 218 A CB -0.882 17.790 19.000 -0.547 0.000 0.823 218 A HN 0.411 nan 8.150 nan 0.000 0.442 219 A N 0.107 122.824 122.820 -0.171 0.000 1.997 219 A HA -0.255 4.059 4.320 -0.009 0.000 0.221 219 A C 2.043 179.564 177.584 -0.104 0.000 1.172 219 A CA 2.075 54.029 52.037 -0.140 0.000 0.645 219 A CB -0.517 18.403 19.000 -0.134 0.000 0.813 219 A HN 0.606 nan 8.150 nan 0.000 0.454 220 K N -0.693 119.637 120.400 -0.116 0.000 2.211 220 K HA -0.078 4.236 4.320 -0.009 0.000 0.203 220 K C 1.674 178.149 176.600 -0.209 0.000 1.050 220 K CA 1.505 57.703 56.287 -0.148 0.000 0.945 220 K CB -0.286 32.160 32.500 -0.091 0.000 0.732 220 K HN 0.716 nan 8.250 nan 0.000 0.451 221 T N -2.177 112.305 114.554 -0.121 0.000 3.219 221 T HA 0.039 4.383 4.350 -0.009 0.000 0.249 221 T C -0.264 174.263 174.700 -0.289 0.000 1.099 221 T CA -0.448 61.555 62.100 -0.162 0.000 0.988 221 T CB -0.189 68.566 68.868 -0.188 0.000 0.999 221 T HN 0.068 nan 8.240 nan 0.000 0.550 222 W N 0.482 121.517 121.300 -0.443 0.000 2.736 222 W HA 0.706 5.360 4.660 -0.009 0.000 0.335 222 W C -1.071 175.156 176.519 -0.486 0.000 1.059 222 W CA -1.824 55.313 57.345 -0.346 0.000 1.226 222 W CB 1.054 30.251 29.460 -0.438 0.000 1.416 222 W HN -0.065 nan 8.180 nan 0.000 0.505 223 F N 1.976 122.068 119.950 0.237 0.000 2.508 223 F HA 0.762 5.284 4.527 -0.009 0.000 0.325 223 F C 1.017 176.967 175.800 0.250 0.000 1.090 223 F CA -0.290 57.823 58.000 0.189 0.000 0.945 223 F CB 1.709 40.757 39.000 0.080 0.000 1.156 223 F HN 0.643 nan 8.300 nan 0.000 0.463 224 G N 2.470 111.463 108.800 0.322 0.000 2.782 224 G HA2 -0.123 3.832 3.960 -0.009 0.000 0.228 224 G HA3 -0.123 3.832 3.960 -0.009 0.000 0.228 224 G C -0.536 174.445 174.900 0.134 0.000 1.372 224 G CA 0.020 45.248 45.100 0.213 0.000 0.862 224 G HN 0.989 nan 8.290 nan 0.000 0.547 225 D N -1.984 118.394 120.400 -0.038 0.000 2.594 225 D HA 0.460 5.095 4.640 -0.009 0.000 0.256 225 D C 1.587 177.657 176.300 -0.383 0.000 1.393 225 D CA 1.169 54.953 54.000 -0.359 0.000 0.797 225 D CB -0.172 40.476 40.800 -0.253 0.000 1.110 225 D HN 1.138 nan 8.370 nan 0.000 0.495 226 A N 0.490 123.234 122.820 -0.127 0.000 2.067 226 A HA -0.101 4.213 4.320 -0.009 0.000 0.219 226 A C 1.774 179.350 177.584 -0.014 0.000 1.158 226 A CA 1.080 53.097 52.037 -0.034 0.000 0.661 226 A CB -1.062 17.995 19.000 0.095 0.000 0.801 226 A HN 0.449 nan 8.150 nan 0.000 0.452 227 Y N -1.609 118.760 120.300 0.115 0.000 2.509 227 Y HA 0.086 4.630 4.550 -0.010 0.000 0.293 227 Y C 1.658 177.571 175.900 0.022 0.000 1.133 227 Y CA 0.580 58.753 58.100 0.122 0.000 1.283 227 Y CB -1.088 37.516 38.460 0.241 0.000 1.001 227 Y HN -0.020 nan 8.280 nan 0.000 0.555 228 V N 1.152 120.786 119.914 -0.468 0.000 2.343 228 V HA -0.269 3.845 4.120 -0.009 0.000 0.247 228 V C 2.540 178.585 176.094 -0.082 0.000 1.051 228 V CA 2.359 64.499 62.300 -0.268 0.000 1.036 228 V CB -0.545 31.054 31.823 -0.374 0.000 0.654 228 V HN 0.532 nan 8.190 nan 0.000 0.451 229 E N -0.469 119.685 120.200 -0.077 0.000 2.158 229 E HA -0.196 4.149 4.350 -0.009 0.000 0.191 229 E C 2.275 178.883 176.600 0.012 0.000 0.982 229 E CA 0.740 57.122 56.400 -0.030 0.000 0.823 229 E CB 0.067 29.745 29.700 -0.036 0.000 0.766 229 E HN 0.689 nan 8.360 nan 0.000 0.468 230 Q N -1.099 118.731 119.800 0.050 0.000 2.123 230 Q HA -0.014 4.320 4.340 -0.009 0.000 0.199 230 Q C 1.489 177.547 176.000 0.096 0.000 0.966 230 Q CA 1.096 56.950 55.803 0.085 0.000 0.845 230 Q CB 0.365 29.192 28.738 0.149 0.000 0.907 230 Q HN 0.444 nan 8.270 nan 0.000 0.439 231 G N -2.044 106.830 108.800 0.125 0.000 2.612 231 G HA2 -0.178 3.776 3.960 -0.009 0.000 0.200 231 G HA3 -0.178 3.776 3.960 -0.009 0.000 0.200 231 G C 0.787 175.784 174.900 0.162 0.000 1.053 231 G CA -0.011 45.164 45.100 0.124 0.000 0.707 231 G HN 0.705 nan 8.290 nan 0.000 0.497 232 G N -0.454 108.474 108.800 0.213 0.000 2.399 232 G HA2 0.394 4.349 3.960 -0.009 0.000 0.216 232 G HA3 0.394 4.349 3.960 -0.009 0.000 0.216 232 G C 1.475 176.542 174.900 0.278 0.000 1.096 232 G CA 1.143 46.359 45.100 0.194 0.000 0.650 232 G HN 2.805 nan 8.290 nan 0.000 0.512 233 G N -0.577 108.355 108.800 0.220 0.000 2.481 233 G HA2 0.435 4.390 3.960 -0.009 0.000 0.230 233 G HA3 0.435 4.390 3.960 -0.009 0.000 0.230 233 G C 1.423 176.470 174.900 0.246 0.000 1.210 233 G CA 1.896 47.133 45.100 0.228 0.000 0.936 233 G HN 2.566 nan 8.290 nan 0.000 0.583 234 G N -1.365 107.586 108.800 0.253 0.000 2.198 234 G HA2 0.178 4.133 3.960 -0.009 0.000 0.260 234 G HA3 0.178 4.133 3.960 -0.009 0.000 0.260 234 G C 0.858 175.917 174.900 0.264 0.000 1.025 234 G CA 1.616 46.874 45.100 0.264 0.000 0.769 234 G HN 2.705 nan 8.290 nan 0.000 0.507 235 T N -2.024 112.703 114.554 0.288 0.000 2.930 235 T HA 0.581 4.925 4.350 -0.009 0.000 0.306 235 T C 0.567 175.448 174.700 0.300 0.000 1.045 235 T CA 0.403 62.686 62.100 0.304 0.000 1.134 235 T CB 2.117 71.202 68.868 0.361 0.000 0.961 235 T HN 1.698 nan 8.240 nan 0.000 0.545 236 A N 4.082 127.015 122.820 0.188 0.000 2.969 236 A HA 0.422 4.736 4.320 -0.009 0.000 0.328 236 A C 0.756 178.364 177.584 0.040 0.000 1.355 236 A CA -1.095 50.939 52.037 -0.006 0.000 1.018 236 A CB -0.410 18.604 19.000 0.023 0.000 1.159 236 A HN 0.987 nan 8.150 nan 0.000 0.505 237 W N 0.848 122.172 121.300 0.039 0.000 3.400 237 W HA 0.318 4.974 4.660 -0.008 0.000 0.347 237 W C -0.546 176.015 176.519 0.069 0.000 1.218 237 W CA 0.310 57.700 57.345 0.074 0.000 1.837 237 W CB -0.388 29.119 29.460 0.079 0.000 1.067 237 W HN 0.572 nan 8.180 nan 0.000 0.701 238 D N 0.917 121.066 120.400 -0.419 0.000 2.583 238 D HA 0.086 4.720 4.640 -0.009 0.000 0.123 238 D C -0.152 176.004 176.300 -0.239 0.000 1.382 238 D CA 0.377 54.174 54.000 -0.337 0.000 1.522 238 D CB 0.087 40.446 40.800 -0.734 0.000 1.976 238 D HN -0.252 nan 8.370 nan 0.000 0.191 239 S N -0.296 115.196 115.700 -0.347 0.000 2.576 239 S HA 0.545 5.009 4.470 -0.009 0.000 0.276 239 S C -0.717 173.608 174.600 -0.460 0.000 1.339 239 S CA 0.032 58.117 58.200 -0.193 0.000 1.039 239 S CB 0.295 63.465 63.200 -0.051 0.000 0.902 239 S HN 0.255 nan 8.310 nan 0.000 0.516 240 F N -0.103 119.908 119.950 0.103 0.000 2.641 240 F HA 0.665 5.187 4.527 -0.009 0.000 0.308 240 F C 0.049 175.968 175.800 0.199 0.000 1.105 240 F CA -0.733 57.339 58.000 0.119 0.000 0.964 240 F CB 1.652 40.703 39.000 0.086 0.000 1.294 240 F HN 0.689 nan 8.300 nan 0.000 0.442 241 A N 1.499 124.584 122.820 0.443 0.000 2.527 241 A HA 0.860 5.174 4.320 -0.009 0.000 0.293 241 A C -2.515 175.385 177.584 0.526 0.000 1.117 241 A CA -0.741 51.566 52.037 0.450 0.000 0.723 241 A CB 1.995 21.212 19.000 0.361 0.000 1.313 241 A HN 0.795 nan 8.150 nan 0.000 0.411 242 Y N 0.708 121.186 120.300 0.297 0.000 2.441 242 Y HA 0.551 5.095 4.550 -0.009 0.000 0.334 242 Y C -1.813 174.146 175.900 0.099 0.000 1.061 242 Y CA -1.154 56.986 58.100 0.067 0.000 1.032 242 Y CB 1.992 40.321 38.460 -0.219 0.000 1.266 242 Y HN 0.665 nan 8.280 nan 0.000 0.441 243 D N 7.975 128.010 120.400 -0.608 0.000 2.453 243 D HA 0.399 5.034 4.640 -0.009 0.000 0.238 243 D C -2.302 173.445 176.300 -0.923 0.000 1.088 243 D CA -2.515 51.195 54.000 -0.484 0.000 0.854 243 D CB 2.421 43.209 40.800 -0.020 0.000 1.076 243 D HN 0.310 nan 8.370 nan 0.000 0.533 244 P HA -0.138 nan 4.420 nan 0.000 0.215 244 P C 0.892 178.060 177.300 -0.221 0.000 1.157 244 P CA 1.253 64.060 63.100 -0.489 0.000 0.874 244 P CB 0.396 32.023 31.700 -0.122 0.000 0.790 245 E N -0.684 119.429 120.200 -0.146 0.000 2.118 245 E HA -0.135 4.210 4.350 -0.009 0.000 0.195 245 E C 1.695 178.252 176.600 -0.072 0.000 0.992 245 E CA 0.958 57.316 56.400 -0.070 0.000 0.804 245 E CB -0.490 29.187 29.700 -0.039 0.000 0.741 245 E HN 0.298 nan 8.360 nan 0.000 0.458 246 L N 0.225 121.386 121.223 -0.103 0.000 2.607 246 L HA 0.113 4.448 4.340 -0.009 0.000 0.228 246 L C 0.468 177.271 176.870 -0.113 0.000 1.123 246 L CA -0.249 54.547 54.840 -0.074 0.000 0.890 246 L CB -0.132 41.915 42.059 -0.020 0.000 1.103 246 L HN 0.127 nan 8.230 nan 0.000 0.468 247 N N 1.203 119.805 118.700 -0.165 0.000 2.721 247 N HA -0.221 4.513 4.740 -0.009 0.000 0.249 247 N C -0.760 174.700 175.510 -0.084 0.000 1.072 247 N CA 0.617 53.624 53.050 -0.071 0.000 0.710 247 N CB -1.151 37.329 38.487 -0.011 0.000 0.993 247 N HN 0.289 nan 8.380 nan 0.000 0.547 248 L N 0.373 121.449 121.223 -0.246 0.000 2.322 248 L HA 0.514 4.849 4.340 -0.009 0.000 0.281 248 L C 0.180 176.740 176.870 -0.517 0.000 1.014 248 L CA -1.164 53.422 54.840 -0.425 0.000 0.815 248 L CB 1.408 43.130 42.059 -0.561 0.000 1.247 248 L HN 0.122 nan 8.230 nan 0.000 0.421 249 L N 3.678 124.648 121.223 -0.422 0.000 2.289 249 L HA 0.400 4.735 4.340 -0.009 0.000 0.285 249 L C -1.144 175.419 176.870 -0.512 0.000 1.049 249 L CA 0.208 54.891 54.840 -0.262 0.000 0.804 249 L CB 0.707 42.705 42.059 -0.102 0.000 1.195 249 L HN 0.265 nan 8.230 nan 0.000 0.428 250 Y N 5.860 126.162 120.300 0.003 0.000 2.353 250 Y HA 0.517 5.062 4.550 -0.009 0.000 0.340 250 Y C -0.028 175.863 175.900 -0.015 0.000 0.972 250 Y CA -0.510 57.526 58.100 -0.106 0.000 1.157 250 Y CB 0.910 39.333 38.460 -0.062 0.000 1.157 250 Y HN 0.414 nan 8.280 nan 0.000 0.495 251 I N 2.953 123.518 120.570 -0.009 0.000 2.377 251 I HA 0.420 4.584 4.170 -0.009 0.000 0.293 251 I C 0.605 176.635 176.117 -0.145 0.000 0.987 251 I CA -0.699 60.570 61.300 -0.052 0.000 1.185 251 I CB 1.661 39.673 38.000 0.019 0.000 1.341 251 I HN 0.790 nan 8.210 nan 0.000 0.455 252 G N 6.106 114.725 108.800 -0.300 0.000 2.356 252 G HA2 0.497 4.451 3.960 -0.009 0.000 0.312 252 G HA3 0.497 4.451 3.960 -0.009 0.000 0.312 252 G C -0.450 174.345 174.900 -0.175 0.000 1.096 252 G CA -0.256 44.714 45.100 -0.217 0.000 0.950 252 G HN 0.350 nan 8.290 nan 0.000 0.428 253 V N 2.766 122.668 119.914 -0.021 0.000 2.509 253 V HA 0.618 4.733 4.120 -0.009 0.000 0.284 253 V C 1.292 177.449 176.094 0.105 0.000 1.047 253 V CA -0.021 62.326 62.300 0.079 0.000 0.952 253 V CB 1.186 33.127 31.823 0.195 0.000 0.988 253 V HN 0.794 nan 8.190 nan 0.000 0.469 254 G N 3.725 112.627 108.800 0.169 0.000 2.494 254 G HA2 0.167 4.122 3.960 -0.009 0.000 0.270 254 G HA3 0.167 4.122 3.960 -0.009 0.000 0.270 254 G C 0.182 175.210 174.900 0.213 0.000 1.423 254 G CA -0.666 44.588 45.100 0.256 0.000 1.055 254 G HN 0.813 nan 8.290 nan 0.000 0.536 255 N N -0.344 118.474 118.700 0.197 0.000 2.381 255 N HA 0.324 5.058 4.740 -0.009 0.000 0.254 255 N C 0.300 175.870 175.510 0.100 0.000 1.264 255 N CA 0.108 53.204 53.050 0.076 0.000 0.942 255 N CB 0.674 39.111 38.487 -0.083 0.000 1.190 255 N HN 0.549 nan 8.380 nan 0.000 0.495 256 G N -1.162 107.662 108.800 0.040 0.000 2.476 256 G HA2 0.348 4.302 3.960 -0.009 0.000 0.269 256 G HA3 0.348 4.302 3.960 -0.009 0.000 0.269 256 G C -0.925 174.102 174.900 0.211 0.000 1.195 256 G CA -0.488 44.687 45.100 0.125 0.000 0.843 256 G HN 0.539 nan 8.290 nan 0.000 0.545 257 S N 0.762 116.615 115.700 0.255 0.000 2.647 257 S HA 0.493 4.957 4.470 -0.009 0.000 0.300 257 S C -0.083 174.663 174.600 0.244 0.000 1.129 257 S CA -0.825 57.529 58.200 0.256 0.000 1.029 257 S CB 0.457 63.773 63.200 0.193 0.000 1.007 257 S HN 0.356 nan 8.310 nan 0.000 0.484 258 L N 3.706 125.064 121.223 0.224 0.000 2.468 258 L HA 0.313 4.648 4.340 -0.009 0.000 0.253 258 L C 1.370 178.439 176.870 0.332 0.000 1.237 258 L CA 0.281 55.254 54.840 0.221 0.000 0.823 258 L CB -0.379 41.788 42.059 0.180 0.000 1.124 258 L HN 0.818 nan 8.230 nan 0.000 0.504 259 W N -0.848 120.476 121.300 0.041 0.000 2.381 259 W HA -0.080 4.575 4.660 -0.009 0.000 0.301 259 W C 0.916 177.423 176.519 -0.021 0.000 1.205 259 W CA 0.068 57.421 57.345 0.013 0.000 1.285 259 W CB -0.651 28.845 29.460 0.061 0.000 1.133 259 W HN 0.450 nan 8.180 nan 0.000 0.521 260 D N 1.866 122.467 120.400 0.335 0.000 2.382 260 D HA -0.030 4.605 4.640 -0.009 0.000 0.259 260 D C -1.150 175.070 176.300 -0.134 0.000 1.224 260 D CA -0.925 53.175 54.000 0.166 0.000 0.894 260 D CB 1.632 42.659 40.800 0.379 0.000 1.127 260 D HN -0.020 nan 8.370 nan 0.000 0.487 261 P HA -0.150 nan 4.420 nan 0.000 0.220 261 P C 1.270 178.262 177.300 -0.513 0.000 1.148 261 P CA 0.863 63.576 63.100 -0.644 0.000 0.803 261 P CB 0.431 31.455 31.700 -1.127 0.000 0.782 262 K N -0.287 119.743 120.400 -0.615 0.000 2.057 262 K HA -0.129 4.185 4.320 -0.009 0.000 0.206 262 K C 2.069 178.534 176.600 -0.224 0.000 1.050 262 K CA 1.479 57.477 56.287 -0.481 0.000 0.935 262 K CB -0.544 31.567 32.500 -0.648 0.000 0.715 262 K HN 0.144 nan 8.250 nan 0.000 0.439 263 W N 0.489 121.816 121.300 0.045 0.000 2.476 263 W HA 0.048 4.701 4.660 -0.012 0.000 0.281 263 W C 2.470 179.037 176.519 0.080 0.000 1.230 263 W CA -0.038 57.354 57.345 0.078 0.000 1.287 263 W CB 0.094 29.608 29.460 0.089 0.000 1.108 263 W HN 0.107 nan 8.180 nan 0.000 0.567 264 R N 0.015 120.670 120.500 0.259 0.000 2.062 264 R HA -0.052 4.283 4.340 -0.009 0.000 0.226 264 R C 1.205 177.677 176.300 0.286 0.000 1.125 264 R CA 1.560 57.813 56.100 0.255 0.000 0.966 264 R CB -0.250 30.151 30.300 0.168 0.000 0.861 264 R HN -0.102 nan 8.270 nan 0.000 0.433 265 S N -0.182 115.593 115.700 0.125 0.000 2.825 265 S HA 0.148 4.613 4.470 -0.009 0.000 0.242 265 S C -0.861 173.798 174.600 0.098 0.000 0.980 265 S CA -0.435 57.867 58.200 0.170 0.000 1.107 265 S CB 0.244 63.439 63.200 -0.007 0.000 1.172 265 S HN 0.414 nan 8.310 nan 0.000 0.483 266 Q N 0.564 120.410 119.800 0.077 0.000 2.450 266 Q HA -0.302 4.033 4.340 -0.009 0.000 0.255 266 Q C 0.648 176.580 176.000 -0.113 0.000 1.003 266 Q CA 0.695 56.503 55.803 0.009 0.000 1.097 266 Q CB -2.040 26.736 28.738 0.064 0.000 1.544 266 Q HN 1.438 nan 8.270 nan 0.000 0.531 267 A N -1.273 121.421 122.820 -0.211 0.000 2.860 267 A HA -0.299 4.015 4.320 -0.009 0.000 0.267 267 A C 0.048 177.504 177.584 -0.212 0.000 1.421 267 A CA 2.137 53.991 52.037 -0.304 0.000 0.831 267 A CB -1.069 17.814 19.000 -0.196 0.000 1.041 267 A HN 0.411 nan 8.150 nan 0.000 0.623 268 K N -1.150 119.133 120.400 -0.196 0.000 2.443 268 K HA 0.649 4.963 4.320 -0.009 0.000 0.251 268 K C 0.381 176.968 176.600 -0.023 0.000 0.972 268 K CA -0.287 55.856 56.287 -0.239 0.000 0.833 268 K CB 1.987 34.076 32.500 -0.685 0.000 1.317 268 K HN 1.870 nan 8.250 nan 0.000 0.441 269 G N 1.389 110.225 108.800 0.060 0.000 2.716 269 G HA2 -0.178 3.777 3.960 -0.009 0.000 0.686 269 G HA3 -0.178 3.777 3.960 -0.009 0.000 0.686 269 G C -0.408 174.397 174.900 -0.158 0.000 1.337 269 G CA -0.526 44.646 45.100 0.120 0.000 0.829 269 G HN 0.696 nan 8.290 nan 0.000 0.599 270 D N 0.468 120.759 120.400 -0.180 0.000 2.289 270 D HA 0.002 4.637 4.640 -0.009 0.000 0.207 270 D C 1.350 177.400 176.300 -0.416 0.000 0.966 270 D CA 0.903 54.775 54.000 -0.213 0.000 0.868 270 D CB -0.259 40.475 40.800 -0.110 0.000 0.943 270 D HN 0.778 nan 8.370 nan 0.000 0.514 271 N N 0.216 118.465 118.700 -0.752 0.000 2.708 271 N HA -0.173 4.561 4.740 -0.009 0.000 0.255 271 N C -0.674 174.565 175.510 -0.452 0.000 1.046 271 N CA -0.333 51.845 53.050 -1.453 0.000 0.715 271 N CB -1.202 36.276 38.487 -1.681 0.000 0.895 271 N HN 0.240 nan 8.380 nan 0.000 0.545 272 L N 0.254 121.355 121.223 -0.204 0.000 2.461 272 L HA 0.116 4.451 4.340 -0.009 0.000 0.272 272 L C 0.814 177.606 176.870 -0.131 0.000 1.197 272 L CA 0.271 54.928 54.840 -0.303 0.000 0.836 272 L CB 0.133 41.678 42.059 -0.857 0.000 1.105 272 L HN 0.187 nan 8.230 nan 0.000 0.477 273 F N 2.190 122.260 119.950 0.200 0.000 2.916 273 F HA 0.291 4.813 4.527 -0.009 0.000 0.294 273 F C 0.599 176.484 175.800 0.143 0.000 1.189 273 F CA -0.487 57.590 58.000 0.128 0.000 1.369 273 F CB -0.256 38.836 39.000 0.154 0.000 0.961 273 F HN 0.250 nan 8.300 nan 0.000 0.508 274 L N 0.319 121.685 121.223 0.237 0.000 2.573 274 L HA -0.118 4.217 4.340 -0.009 0.000 0.290 274 L C 1.598 178.553 176.870 0.142 0.000 1.247 274 L CA 0.319 55.266 54.840 0.179 0.000 0.876 274 L CB 0.083 42.188 42.059 0.077 0.000 1.123 274 L HN 0.355 nan 8.230 nan 0.000 0.505 275 S N 1.067 116.851 115.700 0.141 0.000 3.486 275 S HA -0.169 4.295 4.470 -0.009 0.000 0.371 275 S C 0.066 174.734 174.600 0.114 0.000 1.001 275 S CA 0.686 58.960 58.200 0.124 0.000 1.164 275 S CB -0.539 62.731 63.200 0.117 0.000 0.911 275 S HN 0.759 nan 8.310 nan 0.000 0.472 276 S N 0.396 116.186 115.700 0.150 0.000 2.634 276 S HA 0.733 5.197 4.470 -0.009 0.000 0.296 276 S C -0.251 174.430 174.600 0.136 0.000 1.104 276 S CA -0.848 57.453 58.200 0.169 0.000 0.920 276 S CB 1.534 64.929 63.200 0.325 0.000 1.111 276 S HN 0.416 nan 8.310 nan 0.000 0.493 277 I N 2.082 122.745 120.570 0.156 0.000 2.312 277 I HA 0.417 4.582 4.170 -0.009 0.000 0.290 277 I C -1.100 175.019 176.117 0.004 0.000 1.008 277 I CA -0.569 60.785 61.300 0.090 0.000 1.226 277 I CB 1.226 39.329 38.000 0.172 0.000 1.371 277 I HN 0.198 nan 8.210 nan 0.000 0.468 278 V N 5.792 125.601 119.914 -0.175 0.000 2.540 278 V HA 0.649 4.764 4.120 -0.009 0.000 0.302 278 V C 0.150 175.846 176.094 -0.663 0.000 1.035 278 V CA -0.629 61.420 62.300 -0.417 0.000 0.873 278 V CB 1.701 33.278 31.823 -0.411 0.000 0.992 278 V HN 0.796 nan 8.190 nan 0.000 0.428 279 A N 4.728 126.895 122.820 -1.088 0.000 2.304 279 A HA 0.927 5.242 4.320 -0.009 0.000 0.323 279 A C -0.430 176.581 177.584 -0.955 0.000 1.195 279 A CA -0.468 50.892 52.037 -1.129 0.000 0.826 279 A CB 1.403 19.372 19.000 -1.718 0.000 1.184 279 A HN 1.523 nan 8.150 nan 0.000 0.496 280 V N 0.520 119.960 119.914 -0.790 0.000 3.078 280 V HA 0.622 4.737 4.120 -0.009 0.000 0.311 280 V C -0.321 175.439 176.094 -0.557 0.000 1.138 280 V CA -1.217 60.657 62.300 -0.710 0.000 1.007 280 V CB 1.718 33.004 31.823 -0.895 0.000 1.045 280 V HN 0.898 nan 8.190 nan 0.000 0.432 281 N N 2.003 120.414 118.700 -0.482 0.000 2.440 281 N HA 0.358 5.092 4.740 -0.009 0.000 0.265 281 N C 1.190 176.461 175.510 -0.398 0.000 1.239 281 N CA 0.743 53.574 53.050 -0.365 0.000 0.909 281 N CB 1.615 39.920 38.487 -0.304 0.000 1.066 281 N HN 1.083 nan 8.380 nan 0.000 0.474 282 A N 3.642 126.336 122.820 -0.210 0.000 1.986 282 A HA -0.190 4.124 4.320 -0.009 0.000 0.220 282 A C 1.496 179.078 177.584 -0.003 0.000 1.171 282 A CA 1.710 53.689 52.037 -0.097 0.000 0.640 282 A CB -0.272 18.697 19.000 -0.052 0.000 0.811 282 A HN 0.825 nan 8.150 nan 0.000 0.451 283 D N -1.409 118.941 120.400 -0.083 0.000 2.240 283 D HA -0.049 4.585 4.640 -0.009 0.000 0.206 283 D C 2.083 178.311 176.300 -0.121 0.000 0.963 283 D CA 1.854 55.852 54.000 -0.004 0.000 0.863 283 D CB -0.175 40.610 40.800 -0.025 0.000 0.973 283 D HN 0.655 nan 8.370 nan 0.000 0.501 284 T N -3.634 110.664 114.554 -0.427 0.000 3.018 284 T HA 0.335 4.680 4.350 -0.009 0.000 0.246 284 T C 1.750 175.770 174.700 -1.133 0.000 1.026 284 T CA 0.917 62.703 62.100 -0.524 0.000 1.081 284 T CB 0.909 69.600 68.868 -0.295 0.000 0.970 284 T HN 0.152 nan 8.240 nan 0.000 0.475 285 G N 2.387 110.284 108.800 -1.504 0.000 2.176 285 G HA2 -0.253 3.702 3.960 -0.009 0.000 0.253 285 G HA3 -0.253 3.702 3.960 -0.009 0.000 0.253 285 G C -0.126 174.315 174.900 -0.766 0.000 0.979 285 G CA 0.205 44.186 45.100 -1.865 0.000 0.641 285 G HN 1.058 nan 8.290 nan 0.000 0.530 286 E N 0.026 119.941 120.200 -0.476 0.000 2.373 286 E HA 0.430 4.774 4.350 -0.009 0.000 0.267 286 E C 0.310 176.800 176.600 -0.183 0.000 1.032 286 E CA -0.974 55.323 56.400 -0.171 0.000 0.889 286 E CB 0.880 30.518 29.700 -0.103 0.000 0.984 286 E HN 0.515 nan 8.360 nan 0.000 0.425 287 Y N 3.090 123.325 120.300 -0.107 0.000 2.702 287 Y HA 0.017 4.561 4.550 -0.009 0.000 0.336 287 Y C 0.101 175.927 175.900 -0.123 0.000 1.235 287 Y CA 0.421 58.431 58.100 -0.150 0.000 1.492 287 Y CB 0.738 39.251 38.460 0.088 0.000 1.308 287 Y HN 0.406 nan 8.280 nan 0.000 0.589 288 V N 5.040 124.407 119.914 -0.912 0.000 3.161 288 V HA 0.152 4.267 4.120 -0.009 0.000 0.221 288 V C -0.161 175.493 176.094 -0.735 0.000 1.296 288 V CA 0.469 62.412 62.300 -0.594 0.000 1.306 288 V CB 0.218 31.810 31.823 -0.384 0.000 1.171 288 V HN 0.892 nan 8.190 nan 0.000 0.513 289 W N 1.051 121.800 121.300 -0.918 0.000 3.025 289 W HA 0.692 5.347 4.660 -0.009 0.000 0.343 289 W C -1.680 174.712 176.519 -0.212 0.000 1.246 289 W CA -0.464 56.591 57.345 -0.484 0.000 1.178 289 W CB 1.091 30.446 29.460 -0.175 0.000 1.463 289 W HN 0.430 nan 8.180 nan 0.000 0.578 290 H N -0.508 118.940 119.070 0.629 0.000 3.014 290 H HA 0.514 5.065 4.556 -0.009 0.000 0.337 290 H C -2.643 173.097 175.328 0.687 0.000 1.320 290 H CA -0.734 55.634 56.048 0.534 0.000 1.128 290 H CB 2.403 32.427 29.762 0.438 0.000 1.862 290 H HN 0.617 nan 8.280 nan 0.000 0.536 291 Y N 1.516 122.035 120.300 0.365 0.000 2.361 291 Y HA 0.243 4.788 4.550 -0.009 0.000 0.328 291 Y C -0.985 175.025 175.900 0.184 0.000 1.044 291 Y CA -0.569 57.610 58.100 0.132 0.000 1.085 291 Y CB 2.065 40.556 38.460 0.052 0.000 1.194 291 Y HN 0.821 nan 8.280 nan 0.000 0.438 292 Q N 4.010 123.464 119.800 -0.577 0.000 2.322 292 Q HA 0.218 4.552 4.340 -0.009 0.000 0.256 292 Q C 0.655 176.303 176.000 -0.586 0.000 0.960 292 Q CA 0.303 55.916 55.803 -0.315 0.000 0.934 292 Q CB 1.340 30.047 28.738 -0.052 0.000 1.200 292 Q HN 0.942 nan 8.270 nan 0.000 0.435 293 T N -0.208 114.204 114.554 -0.237 0.000 2.904 293 T HA 0.007 4.352 4.350 -0.009 0.000 0.267 293 T C 0.526 175.360 174.700 0.224 0.000 1.059 293 T CA 0.882 62.988 62.100 0.009 0.000 1.137 293 T CB 0.148 69.084 68.868 0.114 0.000 0.879 293 T HN 0.503 nan 8.240 nan 0.000 0.467 294 T N 3.424 118.065 114.554 0.145 0.000 3.209 294 T HA 0.447 4.792 4.350 -0.009 0.000 0.366 294 T C -3.014 171.767 174.700 0.135 0.000 1.293 294 T CA -1.210 61.007 62.100 0.195 0.000 1.417 294 T CB 1.528 70.499 68.868 0.171 0.000 1.013 294 T HN 0.118 nan 8.240 nan 0.000 0.572 295 P HA 0.239 nan 4.420 nan 0.000 0.265 295 P C 1.083 178.395 177.300 0.020 0.000 1.193 295 P CA 0.826 63.956 63.100 0.051 0.000 0.765 295 P CB 0.326 32.074 31.700 0.078 0.000 0.823 296 G N 2.364 111.083 108.800 -0.134 0.000 2.283 296 G HA2 -0.299 3.655 3.960 -0.009 0.000 0.280 296 G HA3 -0.299 3.655 3.960 -0.009 0.000 0.280 296 G C 0.091 174.798 174.900 -0.321 0.000 1.029 296 G CA 0.189 45.131 45.100 -0.264 0.000 0.840 296 G HN 0.734 nan 8.290 nan 0.000 0.505 297 D N -0.592 119.682 120.400 -0.210 0.000 2.877 297 D HA 0.286 4.921 4.640 -0.009 0.000 0.220 297 D C 1.084 177.060 176.300 -0.539 0.000 1.089 297 D CA 1.492 55.353 54.000 -0.231 0.000 0.811 297 D CB 0.072 40.808 40.800 -0.107 0.000 1.162 297 D HN 0.899 nan 8.370 nan 0.000 0.513 298 A N 4.506 126.733 122.820 -0.989 0.000 2.600 298 A HA 0.165 4.480 4.320 -0.009 0.000 0.252 298 A C 0.312 177.265 177.584 -1.052 0.000 1.200 298 A CA -0.629 50.712 52.037 -1.160 0.000 0.981 298 A CB 0.243 18.223 19.000 -1.701 0.000 1.207 298 A HN 0.662 nan 8.150 nan 0.000 0.577 299 W N -0.154 120.819 121.300 -0.544 0.000 2.599 299 W HA 0.293 4.945 4.660 -0.012 0.000 0.396 299 W C 0.132 176.189 176.519 -0.769 0.000 0.944 299 W CA -0.066 56.791 57.345 -0.813 0.000 2.042 299 W CB 0.114 28.651 29.460 -1.540 0.000 1.184 299 W HN 0.519 nan 8.180 nan 0.000 0.604 300 D N 0.464 120.419 120.400 -0.743 0.000 2.907 300 D HA -0.244 4.390 4.640 -0.009 0.000 0.226 300 D C -0.524 175.691 176.300 -0.140 0.000 1.141 300 D CA 0.827 54.326 54.000 -0.835 0.000 0.779 300 D CB -1.810 38.215 40.800 -1.292 0.000 1.095 300 D HN 0.374 nan 8.370 nan 0.000 0.430 301 Y N 1.116 121.338 120.300 -0.130 0.000 2.616 301 Y HA 0.208 4.753 4.550 -0.009 0.000 0.350 301 Y C 1.660 177.566 175.900 0.011 0.000 1.119 301 Y CA -0.317 57.755 58.100 -0.046 0.000 1.467 301 Y CB 0.124 38.522 38.460 -0.102 0.000 1.287 301 Y HN 0.074 nan 8.280 nan 0.000 0.504 302 T N -0.655 114.041 114.554 0.237 0.000 2.788 302 T HA 0.521 4.865 4.350 -0.009 0.000 0.287 302 T C 0.659 175.445 174.700 0.144 0.000 1.007 302 T CA -0.496 61.734 62.100 0.217 0.000 1.005 302 T CB 1.862 70.939 68.868 0.348 0.000 1.012 302 T HN 0.583 nan 8.240 nan 0.000 0.530 303 A N 0.442 123.315 122.820 0.089 0.000 2.663 303 A HA 0.440 4.755 4.320 -0.009 0.000 0.273 303 A C 1.295 178.845 177.584 -0.056 0.000 0.932 303 A CA -0.011 52.051 52.037 0.041 0.000 1.055 303 A CB -0.383 18.654 19.000 0.062 0.000 1.206 303 A HN 0.968 nan 8.150 nan 0.000 0.485 304 T N -2.915 111.549 114.554 -0.149 0.000 3.107 304 T HA 0.172 4.516 4.350 -0.009 0.000 0.249 304 T C 0.646 175.140 174.700 -0.343 0.000 1.096 304 T CA 0.027 61.889 62.100 -0.397 0.000 1.012 304 T CB -0.142 68.189 68.868 -0.895 0.000 0.977 304 T HN 0.311 nan 8.240 nan 0.000 0.527 305 Q N 1.760 121.463 119.800 -0.163 0.000 2.432 305 Q HA 0.182 4.516 4.340 -0.009 0.000 0.264 305 Q C 0.175 176.209 176.000 0.057 0.000 1.035 305 Q CA 0.018 55.783 55.803 -0.063 0.000 0.908 305 Q CB -0.057 28.679 28.738 -0.003 0.000 1.280 305 Q HN 0.623 nan 8.270 nan 0.000 0.455 306 H N 1.589 120.684 119.070 0.042 0.000 3.195 306 H HA -0.071 4.480 4.556 -0.009 0.000 0.302 306 H C -0.690 174.663 175.328 0.042 0.000 0.950 306 H CA 0.054 56.153 56.048 0.084 0.000 1.398 306 H CB 0.392 30.262 29.762 0.179 0.000 1.377 306 H HN 0.436 nan 8.280 nan 0.000 0.572 307 M N 6.784 126.445 119.600 0.102 0.000 2.243 307 M HA 0.355 4.830 4.480 -0.009 0.000 0.324 307 M C -0.692 175.511 176.300 -0.163 0.000 1.031 307 M CA -0.468 54.781 55.300 -0.086 0.000 0.949 307 M CB 2.046 34.634 32.600 -0.020 0.000 1.615 307 M HN 0.423 nan 8.290 nan 0.000 0.430 308 I N 4.469 124.888 120.570 -0.251 0.000 2.406 308 I HA 0.427 4.592 4.170 -0.009 0.000 0.290 308 I C -0.805 175.225 176.117 -0.145 0.000 0.999 308 I CA -0.760 60.433 61.300 -0.179 0.000 1.124 308 I CB 1.577 39.459 38.000 -0.197 0.000 1.289 308 I HN 0.569 nan 8.210 nan 0.000 0.441 309 L N 6.354 127.531 121.223 -0.077 0.000 2.276 309 L HA 0.815 5.150 4.340 -0.009 0.000 0.286 309 L C 0.173 176.984 176.870 -0.100 0.000 1.061 309 L CA -0.171 54.609 54.840 -0.100 0.000 0.807 309 L CB 1.215 43.256 42.059 -0.031 0.000 1.177 309 L HN 0.748 nan 8.230 nan 0.000 0.429 310 A N 3.161 125.885 122.820 -0.161 0.000 2.557 310 A HA 0.651 4.965 4.320 -0.009 0.000 0.292 310 A C -1.568 175.928 177.584 -0.147 0.000 1.139 310 A CA -0.592 51.328 52.037 -0.194 0.000 0.665 310 A CB 1.917 20.600 19.000 -0.528 0.000 1.285 310 A HN 0.654 nan 8.150 nan 0.000 0.433 311 E N 0.221 120.354 120.200 -0.111 0.000 2.199 311 E HA 0.682 5.026 4.350 -0.009 0.000 0.265 311 E C -1.754 174.806 176.600 -0.066 0.000 0.882 311 E CA -0.367 55.991 56.400 -0.069 0.000 0.759 311 E CB 1.129 30.814 29.700 -0.024 0.000 1.148 311 E HN 0.551 nan 8.360 nan 0.000 0.412 312 L N 4.550 125.732 121.223 -0.070 0.000 2.376 312 L HA 0.584 4.919 4.340 -0.009 0.000 0.258 312 L C -2.376 174.467 176.870 -0.045 0.000 1.013 312 L CA -2.301 52.506 54.840 -0.055 0.000 0.822 312 L CB 2.586 44.599 42.059 -0.077 0.000 1.388 312 L HN 0.490 nan 8.230 nan 0.000 0.413 313 P HA 0.274 nan 4.420 nan 0.000 0.288 313 P C -1.237 176.035 177.300 -0.046 0.000 1.363 313 P CA -0.060 63.017 63.100 -0.037 0.000 0.837 313 P CB 0.760 32.441 31.700 -0.031 0.000 0.981 314 I N 3.428 123.969 120.570 -0.048 0.000 2.410 314 I HA 0.174 4.338 4.170 -0.009 0.000 0.286 314 I C 0.376 176.465 176.117 -0.047 0.000 1.009 314 I CA -0.245 61.024 61.300 -0.052 0.000 1.111 314 I CB 1.007 38.972 38.000 -0.058 0.000 1.262 314 I HN 0.359 nan 8.210 nan 0.000 0.443 315 D N 5.083 125.456 120.400 -0.045 0.000 2.870 315 D HA -0.174 4.460 4.640 -0.009 0.000 0.228 315 D C 1.259 177.538 176.300 -0.036 0.000 1.147 315 D CA 1.724 55.700 54.000 -0.041 0.000 0.757 315 D CB -1.057 39.718 40.800 -0.041 0.000 1.091 315 D HN 1.134 nan 8.370 nan 0.000 0.429 316 G N -1.471 107.308 108.800 -0.035 0.000 2.179 316 G HA2 -0.361 3.594 3.960 -0.009 0.000 0.260 316 G HA3 -0.361 3.594 3.960 -0.009 0.000 0.260 316 G C 0.199 175.082 174.900 -0.029 0.000 0.977 316 G CA 0.760 45.842 45.100 -0.030 0.000 0.641 316 G HN 0.442 nan 8.290 nan 0.000 0.533 317 K N 0.457 120.837 120.400 -0.032 0.000 2.378 317 K HA 0.638 4.953 4.320 -0.009 0.000 0.252 317 K C -2.805 173.774 176.600 -0.034 0.000 0.931 317 K CA -2.200 54.068 56.287 -0.031 0.000 0.794 317 K CB 2.232 34.712 32.500 -0.033 0.000 1.181 317 K HN -0.058 nan 8.250 nan 0.000 0.425 318 P HA 0.194 nan 4.420 nan 0.000 0.271 318 P C -0.916 176.360 177.300 -0.040 0.000 1.226 318 P CA -0.296 62.785 63.100 -0.031 0.000 0.765 318 P CB 0.659 32.346 31.700 -0.022 0.000 0.835 319 R N 3.036 123.506 120.500 -0.050 0.000 2.534 319 R HA 0.328 4.662 4.340 -0.009 0.000 0.301 319 R C -0.140 176.119 176.300 -0.068 0.000 0.961 319 R CA -0.835 55.228 56.100 -0.062 0.000 0.871 319 R CB 1.622 31.877 30.300 -0.074 0.000 1.170 319 R HN 0.402 nan 8.270 nan 0.000 0.446 320 K N 2.416 122.777 120.400 -0.066 0.000 2.292 320 K HA 0.219 4.533 4.320 -0.009 0.000 0.290 320 K C 0.603 177.147 176.600 -0.094 0.000 1.083 320 K CA -0.312 55.935 56.287 -0.066 0.000 0.918 320 K CB 0.790 33.264 32.500 -0.043 0.000 1.089 320 K HN 0.424 nan 8.250 nan 0.000 0.473 321 V N 0.968 120.813 119.914 -0.116 0.000 3.234 321 V HA 0.662 4.777 4.120 -0.009 0.000 0.317 321 V C -0.786 175.203 176.094 -0.175 0.000 1.147 321 V CA -1.212 61.002 62.300 -0.144 0.000 1.037 321 V CB 1.590 33.334 31.823 -0.132 0.000 1.148 321 V HN 0.663 nan 8.190 nan 0.000 0.455 322 L N 1.179 122.288 121.223 -0.190 0.000 2.410 322 L HA 0.740 5.074 4.340 -0.009 0.000 0.270 322 L C -0.788 175.976 176.870 -0.176 0.000 0.983 322 L CA -0.557 54.150 54.840 -0.223 0.000 0.822 322 L CB 1.878 43.772 42.059 -0.276 0.000 1.285 322 L HN 0.833 nan 8.230 nan 0.000 0.409 323 M N 4.723 124.208 119.600 -0.191 0.000 2.528 323 M HA 0.561 5.035 4.480 -0.009 0.000 0.321 323 M C -1.044 175.048 176.300 -0.348 0.000 1.153 323 M CA -0.456 54.702 55.300 -0.237 0.000 0.951 323 M CB 2.144 34.676 32.600 -0.114 0.000 1.705 323 M HN 0.596 nan 8.290 nan 0.000 0.451 324 Q N 1.188 120.666 119.800 -0.536 0.000 2.479 324 Q HA 0.676 5.010 4.340 -0.009 0.000 0.276 324 Q C -2.123 173.562 176.000 -0.524 0.000 0.989 324 Q CA -0.525 55.037 55.803 -0.400 0.000 0.864 324 Q CB 2.497 31.158 28.738 -0.128 0.000 1.444 324 Q HN 0.892 nan 8.270 nan 0.000 0.388 325 A N 4.702 127.321 122.820 -0.335 0.000 2.938 325 A HA 0.507 4.822 4.320 -0.009 0.000 0.344 325 A C -2.516 175.111 177.584 0.071 0.000 1.142 325 A CA -1.284 50.617 52.037 -0.227 0.000 0.841 325 A CB 0.423 19.239 19.000 -0.306 0.000 1.083 325 A HN 0.518 nan 8.150 nan 0.000 0.479 326 P HA 0.072 nan 4.420 nan 0.000 0.282 326 P C 0.578 177.900 177.300 0.038 0.000 1.286 326 P CA -0.125 63.039 63.100 0.107 0.000 0.777 326 P CB 0.911 32.702 31.700 0.153 0.000 1.184 327 K N 0.176 120.575 120.400 -0.001 0.000 2.103 327 K HA -0.171 4.143 4.320 -0.009 0.000 0.207 327 K C 1.647 178.004 176.600 -0.406 0.000 1.048 327 K CA 2.004 58.239 56.287 -0.086 0.000 0.930 327 K CB -0.680 31.854 32.500 0.057 0.000 0.716 327 K HN 0.527 nan 8.250 nan 0.000 0.444 328 N N 0.228 118.561 118.700 -0.612 0.000 2.585 328 N HA -0.112 4.622 4.740 -0.009 0.000 0.188 328 N C 1.043 176.366 175.510 -0.313 0.000 1.102 328 N CA 1.477 53.947 53.050 -0.966 0.000 0.920 328 N CB -0.168 37.949 38.487 -0.616 0.000 0.963 328 N HN 0.304 nan 8.380 nan 0.000 0.447 329 G N -2.076 106.592 108.800 -0.221 0.000 2.176 329 G HA2 -0.241 3.714 3.960 -0.009 0.000 0.232 329 G HA3 -0.241 3.714 3.960 -0.009 0.000 0.232 329 G C -0.206 174.498 174.900 -0.327 0.000 0.986 329 G CA -0.035 44.916 45.100 -0.248 0.000 0.643 329 G HN 0.355 nan 8.290 nan 0.000 0.522 330 F N -0.417 119.427 119.950 -0.178 0.000 2.399 330 F HA 0.708 5.230 4.527 -0.008 0.000 0.328 330 F C 0.254 175.731 175.800 -0.537 0.000 1.084 330 F CA -1.204 56.550 58.000 -0.411 0.000 1.053 330 F CB 1.196 39.794 39.000 -0.670 0.000 1.209 330 F HN 0.019 nan 8.300 nan 0.000 0.502 331 F N 3.194 122.889 119.950 -0.426 0.000 2.411 331 F HA 0.459 4.981 4.527 -0.009 0.000 0.352 331 F C -1.417 174.159 175.800 -0.374 0.000 1.123 331 F CA -1.097 56.648 58.000 -0.424 0.000 1.044 331 F CB 0.370 38.989 39.000 -0.635 0.000 1.135 331 F HN 0.246 nan 8.300 nan 0.000 0.461 332 Y N 4.606 124.724 120.300 -0.303 0.000 2.360 332 Y HA 0.617 5.161 4.550 -0.009 0.000 0.337 332 Y C -0.547 175.261 175.900 -0.153 0.000 1.039 332 Y CA -1.107 56.888 58.100 -0.174 0.000 1.109 332 Y CB 1.734 40.054 38.460 -0.234 0.000 1.201 332 Y HN 0.245 nan 8.280 nan 0.000 0.458 333 V N 5.706 125.680 119.914 0.099 0.000 2.378 333 V HA 0.464 4.578 4.120 -0.009 0.000 0.288 333 V C -0.350 175.690 176.094 -0.091 0.000 1.016 333 V CA -0.705 61.617 62.300 0.036 0.000 0.840 333 V CB 0.912 32.783 31.823 0.080 0.000 0.994 333 V HN 0.606 nan 8.190 nan 0.000 0.431 334 I N 2.935 123.413 120.570 -0.153 0.000 2.689 334 I HA 0.404 4.569 4.170 -0.009 0.000 0.299 334 I C -0.314 175.647 176.117 -0.260 0.000 1.059 334 I CA -0.673 60.475 61.300 -0.254 0.000 1.055 334 I CB 2.329 40.144 38.000 -0.307 0.000 1.243 334 I HN 0.487 nan 8.210 nan 0.000 0.425 335 D N 5.081 125.289 120.400 -0.320 0.000 2.346 335 D HA 0.028 4.662 4.640 -0.009 0.000 0.260 335 D C 1.075 177.156 176.300 -0.366 0.000 1.252 335 D CA -0.193 53.632 54.000 -0.292 0.000 0.895 335 D CB 0.907 41.535 40.800 -0.287 0.000 1.097 335 D HN 0.572 nan 8.370 nan 0.000 0.489 336 R N 2.955 123.345 120.500 -0.184 0.000 2.339 336 R HA 0.073 4.407 4.340 -0.009 0.000 0.199 336 R C 0.984 177.448 176.300 0.273 0.000 1.018 336 R CA 0.671 56.787 56.100 0.026 0.000 1.036 336 R CB 0.067 30.307 30.300 -0.099 0.000 0.899 336 R HN 0.254 nan 8.270 nan 0.000 0.473 337 A N 0.823 123.636 122.820 -0.012 0.000 2.013 337 A HA 0.018 4.333 4.320 -0.009 0.000 0.204 337 A C 1.927 179.428 177.584 -0.139 0.000 1.262 337 A CA 0.757 52.822 52.037 0.046 0.000 0.800 337 A CB 0.229 19.222 19.000 -0.011 0.000 0.909 337 A HN 0.448 nan 8.150 nan 0.000 0.472 338 T N -5.839 108.435 114.554 -0.467 0.000 2.975 338 T HA 0.430 4.775 4.350 -0.009 0.000 0.257 338 T C 1.367 175.492 174.700 -0.958 0.000 1.003 338 T CA 1.149 62.936 62.100 -0.522 0.000 0.932 338 T CB 0.514 69.206 68.868 -0.293 0.000 1.087 338 T HN 1.677 nan 8.240 nan 0.000 0.512 339 G N 1.596 109.401 108.800 -1.658 0.000 2.159 339 G HA2 -0.262 3.693 3.960 -0.009 0.000 0.256 339 G HA3 -0.262 3.693 3.960 -0.009 0.000 0.256 339 G C -0.181 174.285 174.900 -0.723 0.000 0.977 339 G CA 0.208 44.258 45.100 -1.750 0.000 0.652 339 G HN 0.810 nan 8.290 nan 0.000 0.531 340 E N 0.211 120.090 120.200 -0.536 0.000 2.376 340 E HA 0.296 4.641 4.350 -0.009 0.000 0.266 340 E C 0.302 176.707 176.600 -0.325 0.000 1.009 340 E CA -0.728 55.481 56.400 -0.318 0.000 0.902 340 E CB 0.302 29.858 29.700 -0.240 0.000 0.972 340 E HN 0.345 nan 8.360 nan 0.000 0.439 341 L N 6.372 127.429 121.223 -0.276 0.000 2.385 341 L HA 0.081 4.415 4.340 -0.009 0.000 0.281 341 L C 0.332 177.083 176.870 -0.200 0.000 1.106 341 L CA 0.478 55.120 54.840 -0.329 0.000 0.856 341 L CB 0.441 42.295 42.059 -0.341 0.000 1.186 341 L HN 0.746 nan 8.230 nan 0.000 0.453 342 L N 3.223 124.339 121.223 -0.178 0.000 2.202 342 L HA 0.188 4.523 4.340 -0.009 0.000 0.205 342 L C 0.671 177.493 176.870 -0.080 0.000 1.083 342 L CA 0.727 55.498 54.840 -0.117 0.000 0.790 342 L CB -0.311 41.684 42.059 -0.107 0.000 0.942 342 L HN 0.855 nan 8.230 nan 0.000 0.452 343 S N -1.354 114.307 115.700 -0.064 0.000 2.567 343 S HA 0.769 5.234 4.470 -0.009 0.000 0.270 343 S C -1.108 173.479 174.600 -0.023 0.000 1.152 343 S CA -0.420 57.762 58.200 -0.030 0.000 0.835 343 S CB 2.376 65.579 63.200 0.005 0.000 1.115 343 S HN 0.093 nan 8.310 nan 0.000 0.459 344 A N 1.525 124.311 122.820 -0.056 0.000 2.465 344 A HA 0.828 5.142 4.320 -0.009 0.000 0.292 344 A C -1.352 176.206 177.584 -0.043 0.000 1.041 344 A CA -0.708 51.220 52.037 -0.181 0.000 0.718 344 A CB 1.421 20.172 19.000 -0.414 0.000 1.266 344 A HN 0.565 nan 8.150 nan 0.000 0.403 345 K N 0.963 121.434 120.400 0.117 0.000 2.498 345 K HA 0.586 4.901 4.320 -0.009 0.000 0.254 345 K C 0.075 176.798 176.600 0.205 0.000 0.933 345 K CA -0.294 56.145 56.287 0.254 0.000 0.806 345 K CB 2.183 34.886 32.500 0.337 0.000 1.301 345 K HN 1.007 nan 8.250 nan 0.000 0.432 346 G N 1.765 110.629 108.800 0.108 0.000 2.406 346 G HA2 0.329 4.283 3.960 -0.009 0.000 0.251 346 G HA3 0.329 4.283 3.960 -0.009 0.000 0.251 346 G C 0.980 175.749 174.900 -0.219 0.000 1.271 346 G CA -0.410 44.571 45.100 -0.199 0.000 0.859 346 G HN 0.671 nan 8.290 nan 0.000 0.540 347 I N -0.025 120.319 120.570 -0.376 0.000 3.956 347 I HA 0.501 4.666 4.170 -0.009 0.000 0.333 347 I C -0.142 175.846 176.117 -0.215 0.000 1.302 347 I CA -0.202 60.822 61.300 -0.461 0.000 1.122 347 I CB 0.232 37.812 38.000 -0.700 0.000 1.013 347 I HN 0.241 nan 8.210 nan 0.000 0.405 348 V N 0.448 120.246 119.914 -0.193 0.000 3.242 348 V HA 0.454 4.569 4.120 -0.009 0.000 0.298 348 V C -2.491 173.516 176.094 -0.146 0.000 1.352 348 V CA -1.335 60.887 62.300 -0.131 0.000 1.052 348 V CB 2.627 34.379 31.823 -0.117 0.000 1.101 348 V HN 0.002 nan 8.190 nan 0.000 0.446 349 P HA 0.305 nan 4.420 nan 0.000 0.268 349 P C -1.487 175.727 177.300 -0.143 0.000 1.205 349 P CA 0.077 63.109 63.100 -0.114 0.000 0.771 349 P CB 0.180 31.839 31.700 -0.068 0.000 0.858 350 Q N 0.671 120.349 119.800 -0.204 0.000 2.290 350 Q HA 0.258 4.593 4.340 -0.009 0.000 0.269 350 Q C 0.398 176.246 176.000 -0.252 0.000 1.016 350 Q CA -0.390 55.267 55.803 -0.243 0.000 0.754 350 Q CB 1.651 30.076 28.738 -0.522 0.000 1.247 350 Q HN 0.444 nan 8.270 nan 0.000 0.451 351 S N 1.818 117.451 115.700 -0.112 0.000 2.478 351 S HA -0.048 4.416 4.470 -0.009 0.000 0.222 351 S C 1.318 175.847 174.600 -0.117 0.000 1.008 351 S CA -0.173 57.969 58.200 -0.096 0.000 0.928 351 S CB -0.153 63.035 63.200 -0.020 0.000 0.781 351 S HN 0.891 nan 8.310 nan 0.000 0.518 352 W N 2.195 123.338 121.300 -0.262 0.000 2.519 352 W HA 0.279 4.933 4.660 -0.010 0.000 0.266 352 W C 0.372 176.758 176.519 -0.222 0.000 1.253 352 W CA 0.685 57.800 57.345 -0.383 0.000 1.274 352 W CB -1.001 27.970 29.460 -0.815 0.000 1.114 352 W HN 0.301 nan 8.180 nan 0.000 0.596 353 T N 1.257 115.221 114.554 -0.983 0.000 2.907 353 T HA 0.327 4.672 4.350 -0.009 0.000 0.292 353 T C 0.276 174.698 174.700 -0.464 0.000 1.043 353 T CA -0.607 60.984 62.100 -0.848 0.000 1.003 353 T CB 2.235 70.216 68.868 -1.477 0.000 1.084 353 T HN -0.069 nan 8.240 nan 0.000 0.483 354 K N 1.764 122.010 120.400 -0.257 0.000 2.410 354 K HA 0.445 4.760 4.320 -0.009 0.000 0.200 354 K C 0.726 177.261 176.600 -0.109 0.000 1.023 354 K CA 0.071 56.267 56.287 -0.152 0.000 1.149 354 K CB 0.364 32.813 32.500 -0.085 0.000 0.859 354 K HN 0.935 nan 8.250 nan 0.000 0.514 355 G N 0.910 109.644 108.800 -0.111 0.000 2.440 355 G HA2 -0.140 3.815 3.960 -0.009 0.000 0.684 355 G HA3 -0.140 3.815 3.960 -0.009 0.000 0.684 355 G C -0.947 173.997 174.900 0.073 0.000 1.309 355 G CA -1.056 44.063 45.100 0.030 0.000 0.931 355 G HN -0.127 nan 8.290 nan 0.000 0.612 356 M N 0.911 120.551 119.600 0.067 0.000 2.274 356 M HA 0.339 4.814 4.480 -0.009 0.000 0.344 356 M C -0.292 175.993 176.300 -0.026 0.000 1.161 356 M CA -0.405 54.856 55.300 -0.066 0.000 1.126 356 M CB 1.268 33.715 32.600 -0.255 0.000 1.522 356 M HN 0.655 nan 8.290 nan 0.000 0.461 357 D N 3.750 124.143 120.400 -0.011 0.000 2.443 357 D HA 0.185 4.819 4.640 -0.009 0.000 0.221 357 D C 0.738 177.038 176.300 0.000 0.000 1.097 357 D CA -0.316 53.686 54.000 0.003 0.000 0.865 357 D CB 0.702 41.515 40.800 0.021 0.000 1.034 357 D HN 0.351 nan 8.370 nan 0.000 0.511 358 M N 2.419 122.012 119.600 -0.012 0.000 2.549 358 M HA -0.069 4.405 4.480 -0.009 0.000 0.260 358 M C 1.557 177.854 176.300 -0.005 0.000 1.076 358 M CA 0.673 55.964 55.300 -0.016 0.000 1.090 358 M CB -0.299 32.286 32.600 -0.025 0.000 1.418 358 M HN 0.274 nan 8.290 nan 0.000 0.486 359 K N -0.094 120.307 120.400 0.002 0.000 2.103 359 K HA -0.024 4.290 4.320 -0.009 0.000 0.204 359 K C 1.978 178.587 176.600 0.015 0.000 1.052 359 K CA 1.841 58.130 56.287 0.005 0.000 0.945 359 K CB -0.368 32.136 32.500 0.007 0.000 0.722 359 K HN 0.507 nan 8.250 nan 0.000 0.443 360 T N -4.587 109.983 114.554 0.027 0.000 2.990 360 T HA 0.211 4.555 4.350 -0.009 0.000 0.249 360 T C 1.241 175.982 174.700 0.070 0.000 1.039 360 T CA 0.710 62.836 62.100 0.044 0.000 1.036 360 T CB 0.561 69.458 68.868 0.048 0.000 0.994 360 T HN 0.229 nan 8.240 nan 0.000 0.489 361 G N 1.685 110.529 108.800 0.074 0.000 2.137 361 G HA2 -0.231 3.723 3.960 -0.009 0.000 0.237 361 G HA3 -0.231 3.723 3.960 -0.009 0.000 0.237 361 G C -0.044 174.976 174.900 0.199 0.000 1.002 361 G CA 0.093 45.277 45.100 0.140 0.000 0.702 361 G HN 0.833 nan 8.290 nan 0.000 0.515 362 R N 0.736 121.307 120.500 0.118 0.000 2.562 362 R HA 0.583 4.918 4.340 -0.009 0.000 0.298 362 R C -2.589 173.778 176.300 0.112 0.000 0.961 362 R CA -2.059 54.113 56.100 0.121 0.000 0.881 362 R CB 2.410 32.768 30.300 0.097 0.000 1.159 362 R HN 0.102 nan 8.270 nan 0.000 0.450 363 P HA 0.154 nan 4.420 nan 0.000 0.279 363 P C -0.406 176.980 177.300 0.143 0.000 1.239 363 P CA -0.129 63.068 63.100 0.162 0.000 0.789 363 P CB 1.063 32.981 31.700 0.363 0.000 0.933 364 I N 3.291 123.895 120.570 0.057 0.000 2.416 364 I HA 0.074 4.238 4.170 -0.009 0.000 0.288 364 I C 1.019 177.154 176.117 0.031 0.000 1.051 364 I CA -0.785 60.544 61.300 0.047 0.000 1.375 364 I CB 0.584 38.590 38.000 0.010 0.000 1.407 364 I HN 0.255 nan 8.210 nan 0.000 0.516 365 L N 6.941 128.233 121.223 0.115 0.000 2.380 365 L HA 0.194 4.528 4.340 -0.009 0.000 0.273 365 L C 0.035 176.944 176.870 0.065 0.000 1.138 365 L CA 0.398 55.336 54.840 0.164 0.000 0.832 365 L CB 0.546 42.770 42.059 0.275 0.000 1.124 365 L HN 0.493 nan 8.230 nan 0.000 0.454 366 D N 3.756 124.179 120.400 0.038 0.000 2.499 366 D HA 0.114 4.748 4.640 -0.009 0.000 0.225 366 D C 0.766 177.080 176.300 0.023 0.000 1.124 366 D CA -0.060 53.936 54.000 -0.006 0.000 0.938 366 D CB 0.560 41.323 40.800 -0.061 0.000 1.014 366 D HN 0.725 nan 8.370 nan 0.000 0.517 367 E N 1.550 121.750 120.200 0.000 0.000 2.038 367 E HA -0.221 4.123 4.350 -0.009 0.000 0.195 367 E C 1.418 177.976 176.600 -0.069 0.000 1.000 367 E CA 0.749 57.108 56.400 -0.067 0.000 0.803 367 E CB 0.174 29.814 29.700 -0.100 0.000 0.750 367 E HN 0.480 nan 8.360 nan 0.000 0.448 368 E N 1.198 121.374 120.200 -0.039 0.000 2.130 368 E HA -0.252 4.092 4.350 -0.009 0.000 0.196 368 E C 1.607 178.217 176.600 0.016 0.000 0.998 368 E CA 1.592 57.980 56.400 -0.019 0.000 0.806 368 E CB -0.125 29.569 29.700 -0.009 0.000 0.738 368 E HN 0.175 nan 8.360 nan 0.000 0.459 369 N N -1.232 117.485 118.700 0.029 0.000 2.388 369 N HA 0.068 4.802 4.740 -0.009 0.000 0.176 369 N C 1.007 176.592 175.510 0.126 0.000 1.062 369 N CA 0.921 54.011 53.050 0.066 0.000 0.895 369 N CB 0.358 38.866 38.487 0.036 0.000 1.018 369 N HN 0.100 nan 8.380 nan 0.000 0.456 370 A N -0.729 122.179 122.820 0.147 0.000 2.340 370 A HA 0.580 4.895 4.320 -0.009 0.000 0.213 370 A C 1.099 178.956 177.584 0.454 0.000 1.299 370 A CA 0.153 52.399 52.037 0.347 0.000 0.994 370 A CB -0.037 19.089 19.000 0.209 0.000 1.132 370 A HN 0.229 nan 8.150 nan 0.000 0.519 371 A N 0.789 123.564 122.820 -0.076 0.000 2.958 371 A HA 0.362 4.677 4.320 -0.009 0.000 0.247 371 A C 1.097 178.162 177.584 -0.865 0.000 1.679 371 A CA 0.135 51.566 52.037 -1.010 0.000 1.345 371 A CB -1.666 16.696 19.000 -1.064 0.000 1.013 371 A HN 0.900 nan 8.150 nan 0.000 0.641 372 Y N -2.160 118.053 120.300 -0.146 0.000 2.425 372 Y HA -0.258 4.288 4.550 -0.007 0.000 0.285 372 Y C 1.553 177.461 175.900 0.014 0.000 1.170 372 Y CA 1.149 59.285 58.100 0.060 0.000 1.304 372 Y CB -1.087 37.564 38.460 0.318 0.000 0.972 372 Y HN 0.723 nan 8.280 nan 0.000 0.558 373 W N 1.026 121.912 121.300 -0.689 0.000 2.770 373 W HA 0.285 4.939 4.660 -0.011 0.000 0.256 373 W C 1.448 177.618 176.519 -0.583 0.000 1.291 373 W CA 0.309 57.196 57.345 -0.764 0.000 1.396 373 W CB -0.220 28.718 29.460 -0.870 0.000 1.114 373 W HN -0.145 nan 8.180 nan 0.000 0.637 374 K N 0.659 120.552 120.400 -0.844 0.000 2.225 374 K HA 0.049 4.363 4.320 -0.009 0.000 0.204 374 K C 0.854 177.267 176.600 -0.311 0.000 1.047 374 K CA 0.519 56.483 56.287 -0.537 0.000 0.970 374 K CB -0.439 31.698 32.500 -0.604 0.000 0.939 374 K HN 0.145 nan 8.250 nan 0.000 0.472 375 N N -0.061 118.464 118.700 -0.291 0.000 2.262 375 N HA -0.003 4.732 4.740 -0.009 0.000 0.260 375 N C 0.941 176.424 175.510 -0.044 0.000 1.305 375 N CA 0.353 53.327 53.050 -0.127 0.000 0.913 375 N CB -0.047 38.391 38.487 -0.082 0.000 1.116 375 N HN 0.033 nan 8.380 nan 0.000 0.512 376 G N -2.493 106.318 108.800 0.017 0.000 3.062 376 G HA2 0.047 4.002 3.960 -0.009 0.000 0.228 376 G HA3 0.047 4.002 3.960 -0.009 0.000 0.228 376 G C -0.014 174.953 174.900 0.111 0.000 1.094 376 G CA -0.365 44.774 45.100 0.065 0.000 0.782 376 G HN 0.629 nan 8.290 nan 0.000 0.541 377 K N 0.551 121.022 120.400 0.118 0.000 2.098 377 K HA 0.480 4.795 4.320 -0.009 0.000 0.244 377 K C -0.374 176.362 176.600 0.226 0.000 1.014 377 K CA -0.798 55.581 56.287 0.155 0.000 0.917 377 K CB 0.839 33.425 32.500 0.143 0.000 1.072 377 K HN 0.157 nan 8.250 nan 0.000 0.477 378 R N 0.795 121.431 120.500 0.227 0.000 2.215 378 R HA 0.235 4.569 4.340 -0.009 0.000 0.337 378 R C -1.023 175.536 176.300 0.432 0.000 1.010 378 R CA -0.374 55.904 56.100 0.297 0.000 0.871 378 R CB -0.045 30.338 30.300 0.138 0.000 1.134 378 R HN 0.542 nan 8.270 nan 0.000 0.477 379 N N 2.516 121.483 118.700 0.445 0.000 2.520 379 N HA 0.084 4.819 4.740 -0.009 0.000 0.273 379 N C -1.038 174.693 175.510 0.367 0.000 1.155 379 N CA -0.615 52.666 53.050 0.386 0.000 0.967 379 N CB 0.921 39.624 38.487 0.359 0.000 1.092 379 N HN 0.331 nan 8.380 nan 0.000 0.457 380 L N 4.164 125.477 121.223 0.151 0.000 2.255 380 L HA 0.357 4.692 4.340 -0.009 0.000 0.289 380 L C -0.926 175.960 176.870 0.027 0.000 1.046 380 L CA -0.380 54.358 54.840 -0.170 0.000 0.816 380 L CB 0.822 42.675 42.059 -0.343 0.000 1.197 380 L HN 0.226 nan 8.230 nan 0.000 0.427 381 V N 3.768 123.754 119.914 0.119 0.000 2.547 381 V HA 0.669 4.783 4.120 -0.009 0.000 0.299 381 V C 0.100 176.241 176.094 0.078 0.000 1.040 381 V CA -0.546 61.818 62.300 0.107 0.000 0.913 381 V CB 1.814 33.679 31.823 0.071 0.000 0.992 381 V HN 0.781 nan 8.190 nan 0.000 0.449 382 T N 5.510 120.095 114.554 0.052 0.000 2.991 382 T HA 0.525 4.869 4.350 -0.009 0.000 0.303 382 T C -2.910 171.840 174.700 0.084 0.000 1.015 382 T CA -1.426 60.692 62.100 0.031 0.000 1.007 382 T CB 2.142 71.001 68.868 -0.016 0.000 1.034 382 T HN 0.416 nan 8.240 nan 0.000 0.446 383 P HA 0.491 nan 4.420 nan 0.000 0.273 383 P C -0.778 176.613 177.300 0.151 0.000 1.250 383 P CA -0.272 62.850 63.100 0.036 0.000 0.793 383 P CB 0.609 32.295 31.700 -0.024 0.000 1.011 384 A N 0.809 123.660 122.820 0.051 0.000 3.521 384 A HA 0.490 4.804 4.320 -0.009 0.000 0.181 384 A C 0.752 178.414 177.584 0.130 0.000 1.386 384 A CA -0.353 51.742 52.037 0.097 0.000 0.873 384 A CB -0.810 18.038 19.000 -0.254 0.000 1.634 384 A HN 0.523 nan 8.150 nan 0.000 0.551 385 F N -2.367 117.692 119.950 0.182 0.000 2.583 385 F HA 0.019 4.538 4.527 -0.014 0.000 0.297 385 F C 0.877 176.696 175.800 0.032 0.000 1.131 385 F CA -0.013 57.998 58.000 0.020 0.000 1.467 385 F CB -0.206 38.757 39.000 -0.061 0.000 1.097 385 F HN 0.353 nan 8.300 nan 0.000 0.586 386 W N 1.918 123.378 121.300 0.267 0.000 2.991 386 W HA 0.547 5.201 4.660 -0.010 0.000 0.391 386 W C 1.163 177.844 176.519 0.269 0.000 1.054 386 W CA -0.337 57.223 57.345 0.358 0.000 1.856 386 W CB -0.438 29.232 29.460 0.350 0.000 1.132 386 W HN 0.302 nan 8.180 nan 0.000 0.601 387 G N 1.588 110.582 108.800 0.323 0.000 2.726 387 G HA2 -0.197 3.758 3.960 -0.009 0.000 0.261 387 G HA3 -0.197 3.758 3.960 -0.009 0.000 0.261 387 G C 1.020 175.982 174.900 0.103 0.000 1.352 387 G CA 0.408 45.602 45.100 0.156 0.000 0.906 387 G HN 0.345 nan 8.290 nan 0.000 0.566 388 A N -0.990 121.824 122.820 -0.010 0.000 2.123 388 A HA 0.466 4.781 4.320 -0.009 0.000 0.214 388 A C 0.923 178.471 177.584 -0.060 0.000 1.152 388 A CA 2.363 54.379 52.037 -0.036 0.000 0.728 388 A CB -0.101 18.837 19.000 -0.103 0.000 0.814 388 A HN 2.197 nan 8.150 nan 0.000 0.464 389 H N -1.531 117.418 119.070 -0.202 0.000 3.129 389 H HA 0.462 5.013 4.556 -0.009 0.000 0.342 389 H C -1.336 173.892 175.328 -0.167 0.000 1.092 389 H CA -0.844 55.007 56.048 -0.329 0.000 1.310 389 H CB 1.048 30.675 29.762 -0.226 0.000 1.932 389 H HN 0.087 nan 8.280 nan 0.000 0.507 390 D N 2.387 122.375 120.400 -0.688 0.000 2.535 390 D HA 0.029 4.663 4.640 -0.009 0.000 0.240 390 D C 1.397 177.362 176.300 -0.558 0.000 1.200 390 D CA -0.081 53.700 54.000 -0.365 0.000 1.088 390 D CB 0.358 41.137 40.800 -0.036 0.000 1.197 390 D HN 0.648 nan 8.370 nan 0.000 0.620 391 W N 0.548 121.759 121.300 -0.149 0.000 2.374 391 W HA -0.056 4.598 4.660 -0.010 0.000 0.288 391 W C 0.068 176.530 176.519 -0.096 0.000 1.218 391 W CA -0.050 57.237 57.345 -0.095 0.000 1.245 391 W CB -1.032 28.515 29.460 0.145 0.000 1.126 391 W HN 0.127 nan 8.180 nan 0.000 0.545 392 Q N 2.779 121.899 119.800 -1.133 0.000 2.339 392 Q HA 0.056 4.390 4.340 -0.009 0.000 0.308 392 Q C -2.133 173.804 176.000 -0.105 0.000 1.097 392 Q CA -0.409 54.873 55.803 -0.868 0.000 1.007 392 Q CB -0.241 27.969 28.738 -0.881 0.000 1.051 392 Q HN -0.039 nan 8.270 nan 0.000 0.381 393 P HA -0.083 nan 4.420 nan 0.000 0.268 393 P C -0.552 176.946 177.300 0.329 0.000 1.208 393 P CA 0.207 63.422 63.100 0.192 0.000 0.777 393 P CB 0.576 32.294 31.700 0.029 0.000 0.875 394 M N 0.260 120.191 119.600 0.551 0.000 2.799 394 M HA 0.794 5.268 4.480 -0.009 0.000 0.274 394 M C -0.492 176.090 176.300 0.470 0.000 1.137 394 M CA -0.590 54.921 55.300 0.353 0.000 0.897 394 M CB 1.643 34.316 32.600 0.121 0.000 1.567 394 M HN 0.303 nan 8.290 nan 0.000 0.536 395 S N -0.972 114.969 115.700 0.403 0.000 2.588 395 S HA 0.601 5.066 4.470 -0.009 0.000 0.269 395 S C -1.849 173.041 174.600 0.483 0.000 1.157 395 S CA -0.828 57.646 58.200 0.458 0.000 0.824 395 S CB 1.541 65.017 63.200 0.459 0.000 1.126 395 S HN 0.855 nan 8.310 nan 0.000 0.464 396 Y N 1.938 122.416 120.300 0.298 0.000 2.393 396 Y HA 0.690 5.234 4.550 -0.009 0.000 0.341 396 Y C -0.934 175.089 175.900 0.205 0.000 0.988 396 Y CA -1.066 57.160 58.100 0.210 0.000 1.078 396 Y CB 1.708 40.225 38.460 0.095 0.000 1.203 396 Y HN 0.885 nan 8.280 nan 0.000 0.453 397 N N 8.136 126.563 118.700 -0.455 0.000 2.518 397 N HA 0.310 5.045 4.740 -0.009 0.000 0.254 397 N C -2.320 172.607 175.510 -0.971 0.000 0.979 397 N CA -2.416 50.327 53.050 -0.511 0.000 0.930 397 N CB 2.167 40.734 38.487 0.134 0.000 1.152 397 N HN 0.444 nan 8.380 nan 0.000 0.505 398 P HA -0.067 nan 4.420 nan 0.000 0.222 398 P C 0.080 177.185 177.300 -0.324 0.000 1.147 398 P CA 0.998 63.669 63.100 -0.716 0.000 0.790 398 P CB 0.573 31.956 31.700 -0.528 0.000 0.780 399 D N -0.605 119.641 120.400 -0.257 0.000 2.355 399 D HA -0.028 4.606 4.640 -0.009 0.000 0.218 399 D C 1.656 177.941 176.300 -0.024 0.000 1.004 399 D CA 1.437 55.396 54.000 -0.067 0.000 0.880 399 D CB 0.006 40.824 40.800 0.029 0.000 0.911 399 D HN 0.379 nan 8.370 nan 0.000 0.528 400 T N -4.884 109.641 114.554 -0.048 0.000 2.966 400 T HA 0.327 4.672 4.350 -0.009 0.000 0.254 400 T C 1.666 176.348 174.700 -0.030 0.000 0.961 400 T CA 0.582 62.691 62.100 0.015 0.000 0.915 400 T CB 0.985 69.933 68.868 0.133 0.000 1.186 400 T HN 0.079 nan 8.240 nan 0.000 0.505 401 G N 1.900 110.649 108.800 -0.085 0.000 2.143 401 G HA2 -0.189 3.765 3.960 -0.009 0.000 0.248 401 G HA3 -0.189 3.765 3.960 -0.009 0.000 0.248 401 G C -0.126 174.803 174.900 0.048 0.000 0.991 401 G CA 0.429 45.559 45.100 0.050 0.000 0.689 401 G HN 0.693 nan 8.290 nan 0.000 0.522 402 L N -0.112 121.058 121.223 -0.088 0.000 2.334 402 L HA 0.723 5.058 4.340 -0.009 0.000 0.275 402 L C 0.346 177.020 176.870 -0.326 0.000 1.036 402 L CA -1.365 53.292 54.840 -0.306 0.000 0.807 402 L CB 1.991 43.711 42.059 -0.565 0.000 1.231 402 L HN -0.098 nan 8.230 nan 0.000 0.438 403 V N 1.993 121.712 119.914 -0.324 0.000 2.370 403 V HA 0.270 4.385 4.120 -0.009 0.000 0.283 403 V C -0.864 175.010 176.094 -0.365 0.000 1.023 403 V CA -0.527 61.714 62.300 -0.099 0.000 0.857 403 V CB 1.025 32.947 31.823 0.165 0.000 0.985 403 V HN 0.383 nan 8.190 nan 0.000 0.443 404 Y N 5.388 125.714 120.300 0.043 0.000 2.477 404 Y HA 0.563 5.108 4.550 -0.009 0.000 0.349 404 Y C 0.297 176.188 175.900 -0.015 0.000 0.977 404 Y CA -0.583 57.494 58.100 -0.039 0.000 1.214 404 Y CB 0.462 38.934 38.460 0.020 0.000 1.124 404 Y HN 0.456 nan 8.280 nan 0.000 0.521 405 I N 6.484 127.039 120.570 -0.025 0.000 2.354 405 I HA 0.304 4.469 4.170 -0.009 0.000 0.292 405 I C -2.293 173.782 176.117 -0.071 0.000 0.989 405 I CA -2.425 58.799 61.300 -0.125 0.000 1.188 405 I CB 1.862 39.709 38.000 -0.255 0.000 1.342 405 I HN 0.341 nan 8.210 nan 0.000 0.457 406 P HA 0.229 nan 4.420 nan 0.000 0.256 406 P C -0.453 176.812 177.300 -0.059 0.000 1.689 406 P CA -0.070 63.047 63.100 0.028 0.000 1.124 406 P CB 0.668 32.383 31.700 0.025 0.000 1.766 407 A N 4.218 127.014 122.820 -0.039 0.000 2.286 407 A HA 0.484 4.799 4.320 -0.009 0.000 0.286 407 A C -0.335 177.274 177.584 0.042 0.000 1.097 407 A CA -0.425 51.558 52.037 -0.090 0.000 0.821 407 A CB 0.297 19.258 19.000 -0.064 0.000 1.076 407 A HN 0.585 nan 8.150 nan 0.000 0.490 408 H N -0.796 118.286 119.070 0.021 0.000 2.690 408 H HA 0.574 5.125 4.556 -0.008 0.000 0.368 408 H C -1.208 174.093 175.328 -0.045 0.000 1.150 408 H CA -0.729 55.317 56.048 -0.003 0.000 1.174 408 H CB 2.000 31.750 29.762 -0.020 0.000 1.684 408 H HN 0.452 nan 8.280 nan 0.000 0.538 409 I N 4.274 124.890 120.570 0.076 0.000 2.495 409 I HA 0.188 4.353 4.170 -0.009 0.000 0.277 409 I C -1.031 174.986 176.117 -0.168 0.000 1.045 409 I CA -0.464 60.824 61.300 -0.019 0.000 1.135 409 I CB 0.503 38.520 38.000 0.028 0.000 1.241 409 I HN 0.477 nan 8.210 nan 0.000 0.469 410 M N 4.497 123.883 119.600 -0.357 0.000 2.575 410 M HA 0.833 5.308 4.480 -0.009 0.000 0.284 410 M C -0.773 175.166 176.300 -0.602 0.000 1.253 410 M CA -0.479 54.259 55.300 -0.937 0.000 0.861 410 M CB 2.243 33.933 32.600 -1.517 0.000 1.733 410 M HN 0.212 nan 8.290 nan 0.000 0.462 411 S N -0.084 115.283 115.700 -0.555 0.000 2.596 411 S HA 1.060 5.525 4.470 -0.009 0.000 0.270 411 S C -1.107 173.519 174.600 0.043 0.000 1.155 411 S CA -0.278 57.838 58.200 -0.141 0.000 0.827 411 S CB 1.533 64.721 63.200 -0.021 0.000 1.130 411 S HN 1.961 nan 8.310 nan 0.000 0.467 412 A N 0.340 123.170 122.820 0.017 0.000 2.599 412 A HA 0.750 5.065 4.320 -0.009 0.000 0.290 412 A C -2.064 175.545 177.584 0.043 0.000 1.101 412 A CA -0.892 51.171 52.037 0.043 0.000 0.674 412 A CB 0.440 19.421 19.000 -0.031 0.000 1.277 412 A HN 0.777 nan 8.150 nan 0.000 0.419 413 Y N -0.535 119.869 120.300 0.174 0.000 2.301 413 Y HA 0.527 5.078 4.550 0.002 0.000 0.325 413 Y C -0.735 175.194 175.900 0.048 0.000 1.203 413 Y CA 0.770 58.986 58.100 0.194 0.000 1.255 413 Y CB 1.078 39.631 38.460 0.155 0.000 1.232 413 Y HN 0.522 nan 8.280 nan 0.000 0.501 414 Y N 1.217 121.666 120.300 0.248 0.000 2.327 414 Y HA 0.300 4.846 4.550 -0.006 0.000 0.325 414 Y C -0.357 175.511 175.900 -0.052 0.000 0.999 414 Y CA -1.099 56.968 58.100 -0.056 0.000 1.195 414 Y CB 1.542 39.775 38.460 -0.378 0.000 1.132 414 Y HN 0.519 nan 8.280 nan 0.000 0.455 415 E N 2.749 123.033 120.200 0.140 0.000 2.187 415 E HA 0.174 4.519 4.350 -0.009 0.000 0.268 415 E C -1.165 175.668 176.600 0.388 0.000 0.896 415 E CA -0.772 55.794 56.400 0.277 0.000 0.766 415 E CB 1.071 30.891 29.700 0.199 0.000 1.142 415 E HN 0.705 nan 8.360 nan 0.000 0.408 416 H N 5.728 125.074 119.070 0.460 0.000 2.722 416 H HA 0.190 4.741 4.556 -0.009 0.000 0.328 416 H C -0.439 175.100 175.328 0.352 0.000 1.067 416 H CA -0.125 56.202 56.048 0.465 0.000 1.447 416 H CB 0.546 30.547 29.762 0.397 0.000 1.469 416 H HN 0.505 nan 8.280 nan 0.000 0.544 417 I N 8.727 129.250 120.570 -0.078 0.000 2.352 417 I HA 0.072 4.236 4.170 -0.009 0.000 0.290 417 I C -1.131 174.917 176.117 -0.115 0.000 1.036 417 I CA -1.986 59.299 61.300 -0.025 0.000 1.336 417 I CB 1.704 39.730 38.000 0.043 0.000 1.407 417 I HN 0.572 nan 8.210 nan 0.000 0.497 418 P HA -0.147 nan 4.420 nan 0.000 0.216 418 P C 0.228 177.758 177.300 0.383 0.000 1.150 418 P CA 1.354 64.606 63.100 0.253 0.000 0.837 418 P CB 0.348 32.163 31.700 0.192 0.000 0.786 419 E N -0.279 119.992 120.200 0.118 0.000 2.216 419 E HA 0.447 4.792 4.350 -0.009 0.000 0.279 419 E C -0.252 175.962 176.600 -0.644 0.000 0.997 419 E CA -0.850 55.490 56.400 -0.100 0.000 0.817 419 E CB 1.241 30.885 29.700 -0.092 0.000 1.096 419 E HN 0.007 nan 8.360 nan 0.000 0.393 420 A N 5.367 127.522 122.820 -1.109 0.000 2.526 420 A HA 0.122 4.436 4.320 -0.009 0.000 0.267 420 A C -2.101 174.989 177.584 -0.823 0.000 1.095 420 A CA -0.803 50.260 52.037 -1.623 0.000 0.775 420 A CB -0.639 17.831 19.000 -0.882 0.000 1.036 420 A HN 0.329 nan 8.150 nan 0.000 0.510 421 P HA 0.098 nan 4.420 nan 0.000 0.267 421 P C -0.144 177.000 177.300 -0.259 0.000 1.200 421 P CA 0.008 62.878 63.100 -0.382 0.000 0.772 421 P CB 0.474 31.995 31.700 -0.299 0.000 0.855 422 K N 3.056 123.359 120.400 -0.161 0.000 2.274 422 K HA 0.302 4.617 4.320 -0.009 0.000 0.262 422 K C -0.138 176.423 176.600 -0.065 0.000 0.961 422 K CA -1.138 55.087 56.287 -0.103 0.000 0.833 422 K CB 1.016 33.470 32.500 -0.077 0.000 1.102 422 K HN 0.262 nan 8.250 nan 0.000 0.436 423 R N 2.651 123.123 120.500 -0.048 0.000 2.566 423 R HA -0.051 4.284 4.340 -0.009 0.000 0.273 423 R C -0.040 176.258 176.300 -0.004 0.000 0.981 423 R CA 0.550 56.635 56.100 -0.024 0.000 1.091 423 R CB 0.134 30.424 30.300 -0.016 0.000 0.924 423 R HN 0.546 nan 8.270 nan 0.000 0.411 424 N N 4.246 122.954 118.700 0.014 0.000 2.399 424 N HA 0.275 5.009 4.740 -0.009 0.000 0.295 424 N C -1.953 173.597 175.510 0.066 0.000 1.048 424 N CA -1.968 51.114 53.050 0.053 0.000 0.886 424 N CB 1.705 40.239 38.487 0.078 0.000 1.185 424 N HN 0.413 nan 8.380 nan 0.000 0.487 425 P HA -0.024 nan 4.420 nan 0.000 0.225 425 P C 0.457 177.811 177.300 0.091 0.000 1.156 425 P CA 0.281 63.420 63.100 0.065 0.000 0.787 425 P CB 0.128 31.861 31.700 0.055 0.000 0.802 426 F N 2.084 122.031 119.950 -0.006 0.000 2.541 426 F HA 0.052 4.574 4.527 -0.009 0.000 0.378 426 F C 1.456 177.241 175.800 -0.025 0.000 1.068 426 F CA -0.104 57.882 58.000 -0.023 0.000 1.199 426 F CB 0.699 39.722 39.000 0.039 0.000 1.091 426 F HN -0.289 nan 8.300 nan 0.000 0.555 427 K N 2.474 122.488 120.400 -0.644 0.000 2.487 427 K HA 0.044 4.359 4.320 -0.009 0.000 0.192 427 K C 0.832 177.061 176.600 -0.619 0.000 1.027 427 K CA 0.423 56.399 56.287 -0.519 0.000 1.054 427 K CB 0.201 32.436 32.500 -0.442 0.000 0.824 427 K HN 0.439 nan 8.250 nan 0.000 0.510 428 S N 1.257 116.389 115.700 -0.946 0.000 2.574 428 S HA 0.211 4.675 4.470 -0.009 0.000 0.242 428 S C -0.063 174.666 174.600 0.215 0.000 0.982 428 S CA -0.478 57.478 58.200 -0.406 0.000 0.977 428 S CB -0.008 62.874 63.200 -0.530 0.000 0.814 428 S HN 0.279 nan 8.310 nan 0.000 0.464 429 M N -0.611 119.176 119.600 0.313 0.000 2.393 429 M HA 0.561 5.035 4.480 -0.009 0.000 0.316 429 M C -1.095 175.295 176.300 0.150 0.000 1.087 429 M CA -0.769 54.669 55.300 0.231 0.000 0.937 429 M CB 1.152 33.769 32.600 0.029 0.000 1.668 429 M HN -0.042 nan 8.290 nan 0.000 0.438 430 Y N 1.503 121.603 120.300 -0.333 0.000 2.578 430 Y HA 0.060 4.605 4.550 -0.008 0.000 0.339 430 Y C 0.304 175.964 175.900 -0.400 0.000 1.231 430 Y CA -0.214 57.536 58.100 -0.584 0.000 1.461 430 Y CB 0.727 38.811 38.460 -0.627 0.000 1.323 430 Y HN 0.646 nan 8.280 nan 0.000 0.590 431 Q N 3.841 123.471 119.800 -0.284 0.000 3.255 431 Q HA 0.200 4.535 4.340 -0.009 0.000 0.231 431 Q C -0.031 175.786 176.000 -0.306 0.000 0.935 431 Q CA -0.071 55.601 55.803 -0.218 0.000 0.714 431 Q CB 0.792 29.464 28.738 -0.110 0.000 1.345 431 Q HN 0.767 nan 8.270 nan 0.000 0.463 432 L N -0.656 120.300 121.223 -0.445 0.000 2.375 432 L HA 0.200 4.534 4.340 -0.009 0.000 0.215 432 L C 1.284 177.960 176.870 -0.323 0.000 1.108 432 L CA 0.750 55.169 54.840 -0.701 0.000 0.830 432 L CB 0.028 41.358 42.059 -1.216 0.000 0.959 432 L HN 0.830 nan 8.230 nan 0.000 0.457 433 G N 1.467 110.164 108.800 -0.171 0.000 2.153 433 G HA2 -0.270 3.684 3.960 -0.009 0.000 0.252 433 G HA3 -0.270 3.684 3.960 -0.009 0.000 0.252 433 G C 0.035 175.009 174.900 0.123 0.000 0.994 433 G CA 0.760 45.859 45.100 -0.001 0.000 0.698 433 G HN 0.428 nan 8.290 nan 0.000 0.521 434 L N -4.215 117.013 121.223 0.009 0.000 2.801 434 L HA 0.978 5.313 4.340 -0.009 0.000 0.264 434 L C -1.023 175.833 176.870 -0.023 0.000 1.086 434 L CA -1.671 53.232 54.840 0.104 0.000 0.920 434 L CB 1.255 43.461 42.059 0.244 0.000 1.529 434 L HN -0.024 nan 8.230 nan 0.000 0.399 435 R N 0.988 121.507 120.500 0.031 0.000 2.343 435 R HA 0.780 5.115 4.340 -0.009 0.000 0.320 435 R C -0.898 175.393 176.300 -0.016 0.000 0.956 435 R CA -0.018 56.082 56.100 -0.001 0.000 0.836 435 R CB 1.378 31.707 30.300 0.048 0.000 1.151 435 R HN 0.890 nan 8.270 nan 0.000 0.450 436 T N 0.731 115.252 114.554 -0.055 0.000 2.816 436 T HA 0.505 4.849 4.350 -0.009 0.000 0.299 436 T C 0.115 174.858 174.700 0.072 0.000 1.230 436 T CA 0.169 62.243 62.100 -0.044 0.000 1.007 436 T CB 1.153 69.918 68.868 -0.172 0.000 1.289 436 T HN 0.722 nan 8.240 nan 0.000 0.508 437 G N 2.414 111.350 108.800 0.226 0.000 2.155 437 G HA2 -0.203 3.751 3.960 -0.009 0.000 0.257 437 G HA3 -0.203 3.751 3.960 -0.009 0.000 0.257 437 G C 0.457 175.441 174.900 0.141 0.000 0.983 437 G CA 0.572 45.825 45.100 0.255 0.000 0.676 437 G HN 0.892 nan 8.290 nan 0.000 0.528 438 M N 0.001 119.710 119.600 0.182 0.000 2.238 438 M HA 0.607 5.082 4.480 -0.009 0.000 0.350 438 M C 0.495 176.936 176.300 0.235 0.000 1.321 438 M CA 0.572 55.969 55.300 0.161 0.000 1.097 438 M CB -0.102 32.567 32.600 0.115 0.000 1.713 438 M HN 0.528 nan 8.290 nan 0.000 0.455 439 M N 1.484 121.215 119.600 0.218 0.000 2.721 439 M HA 0.705 5.180 4.480 -0.009 0.000 0.271 439 M C -3.009 173.459 176.300 0.281 0.000 1.259 439 M CA -1.970 53.469 55.300 0.232 0.000 0.835 439 M CB 1.221 33.915 32.600 0.157 0.000 1.689 439 M HN 0.234 nan 8.290 nan 0.000 0.470 440 P HA 0.055 nan 4.420 nan 0.000 0.268 440 P C -0.220 177.186 177.300 0.178 0.000 1.208 440 P CA 0.142 63.328 63.100 0.143 0.000 0.777 440 P CB 0.663 32.420 31.700 0.095 0.000 0.875 441 E N 1.352 121.555 120.200 0.005 0.000 2.166 441 E HA 0.028 4.373 4.350 -0.009 0.000 0.192 441 E C 0.917 177.545 176.600 0.048 0.000 0.967 441 E CA 0.086 56.434 56.400 -0.087 0.000 0.840 441 E CB -0.226 29.290 29.700 -0.306 0.000 0.795 441 E HN 0.590 nan 8.360 nan 0.000 0.470 442 G N 0.105 108.913 108.800 0.014 0.000 2.491 442 G HA2 0.254 4.209 3.960 -0.009 0.000 0.242 442 G HA3 0.254 4.209 3.960 -0.009 0.000 0.242 442 G C 0.771 175.636 174.900 -0.058 0.000 1.266 442 G CA 0.179 45.273 45.100 -0.010 0.000 0.844 442 G HN 0.273 nan 8.290 nan 0.000 0.571 443 A N 1.215 123.898 122.820 -0.228 0.000 1.940 443 A HA -0.083 4.231 4.320 -0.009 0.000 0.219 443 A C 2.079 179.486 177.584 -0.296 0.000 1.176 443 A CA 1.970 53.648 52.037 -0.599 0.000 0.631 443 A CB -0.370 17.899 19.000 -1.218 0.000 0.814 443 A HN 0.777 nan 8.150 nan 0.000 0.446 444 E N -0.753 119.326 120.200 -0.202 0.000 2.038 444 E HA -0.156 4.188 4.350 -0.009 0.000 0.195 444 E C 2.210 178.759 176.600 -0.085 0.000 1.000 444 E CA 0.937 57.256 56.400 -0.135 0.000 0.803 444 E CB -0.460 29.181 29.700 -0.097 0.000 0.750 444 E HN 0.610 nan 8.360 nan 0.000 0.448 445 G N 1.448 110.222 108.800 -0.042 0.000 2.440 445 G HA2 -0.237 3.718 3.960 -0.009 0.000 0.218 445 G HA3 -0.237 3.718 3.960 -0.009 0.000 0.218 445 G C 1.511 176.427 174.900 0.026 0.000 1.154 445 G CA 0.427 45.528 45.100 0.003 0.000 0.767 445 G HN 0.036 nan 8.290 nan 0.000 0.552 446 L N 0.437 121.700 121.223 0.066 0.000 2.017 446 L HA 0.021 4.356 4.340 -0.009 0.000 0.208 446 L C 2.747 179.685 176.870 0.113 0.000 1.073 446 L CA 0.928 55.863 54.840 0.158 0.000 0.745 446 L CB -1.163 41.089 42.059 0.321 0.000 0.894 446 L HN 0.148 nan 8.230 nan 0.000 0.432 447 L N -0.306 120.908 121.223 -0.016 0.000 2.012 447 L HA -0.229 4.106 4.340 -0.009 0.000 0.210 447 L C 2.514 179.234 176.870 -0.250 0.000 1.073 447 L CA 1.907 56.461 54.840 -0.476 0.000 0.748 447 L CB -0.743 40.909 42.059 -0.678 0.000 0.891 447 L HN 0.328 nan 8.230 nan 0.000 0.431 448 E N -0.062 120.056 120.200 -0.136 0.000 2.085 448 E HA -0.292 4.053 4.350 -0.009 0.000 0.194 448 E C 2.277 178.856 176.600 -0.035 0.000 0.994 448 E CA 1.967 58.324 56.400 -0.072 0.000 0.801 448 E CB -0.402 29.277 29.700 -0.035 0.000 0.743 448 E HN 0.498 nan 8.360 nan 0.000 0.453 449 M N -0.650 118.932 119.600 -0.031 0.000 2.132 449 M HA -0.089 4.386 4.480 -0.009 0.000 0.263 449 M C 2.054 178.275 176.300 -0.131 0.000 1.065 449 M CA 1.819 57.094 55.300 -0.043 0.000 1.122 449 M CB -0.093 32.477 32.600 -0.050 0.000 1.365 449 M HN 0.182 nan 8.290 nan 0.000 0.411 450 A N 0.566 123.305 122.820 -0.135 0.000 1.978 450 A HA -0.189 4.126 4.320 -0.009 0.000 0.220 450 A C 2.000 179.604 177.584 0.034 0.000 1.170 450 A CA 1.821 53.798 52.037 -0.100 0.000 0.636 450 A CB -0.635 18.368 19.000 0.005 0.000 0.810 450 A HN 0.604 nan 8.150 nan 0.000 0.448 451 K N 0.401 120.806 120.400 0.007 0.000 2.362 451 K HA -0.076 4.239 4.320 -0.009 0.000 0.200 451 K C 1.938 178.613 176.600 0.125 0.000 1.046 451 K CA 1.243 57.561 56.287 0.051 0.000 0.952 451 K CB -0.094 32.407 32.500 0.001 0.000 0.753 451 K HN 0.670 nan 8.250 nan 0.000 0.466 452 S N -0.627 115.176 115.700 0.172 0.000 2.558 452 S HA 0.005 4.470 4.470 -0.009 0.000 0.217 452 S C 0.003 174.872 174.600 0.448 0.000 0.975 452 S CA -0.478 57.878 58.200 0.261 0.000 0.912 452 S CB -0.038 63.319 63.200 0.262 0.000 0.776 452 S HN 0.152 nan 8.310 nan 0.000 0.526 453 W N 2.756 124.115 121.300 0.098 0.000 2.551 453 W HA 0.739 5.398 4.660 -0.003 0.000 0.330 453 W C 0.170 176.756 176.519 0.112 0.000 1.063 453 W CA -0.993 56.417 57.345 0.109 0.000 1.222 453 W CB 1.383 30.932 29.460 0.149 0.000 1.349 453 W HN 0.292 nan 8.180 nan 0.000 0.536 454 S N 0.766 116.636 115.700 0.284 0.000 2.587 454 S HA 0.902 5.367 4.470 -0.009 0.000 0.269 454 S C -0.693 174.027 174.600 0.199 0.000 1.154 454 S CA -0.821 57.516 58.200 0.229 0.000 0.824 454 S CB 1.759 65.068 63.200 0.181 0.000 1.118 454 S HN 0.731 nan 8.310 nan 0.000 0.462 455 G N -0.236 108.714 108.800 0.251 0.000 2.714 455 G HA2 0.868 4.823 3.960 -0.009 0.000 0.292 455 G HA3 0.868 4.823 3.960 -0.009 0.000 0.292 455 G C -1.626 173.471 174.900 0.329 0.000 1.308 455 G CA -1.075 44.212 45.100 0.312 0.000 0.964 455 G HN 1.157 nan 8.290 nan 0.000 0.484 456 K N -0.791 119.816 120.400 0.345 0.000 2.600 456 K HA 0.395 4.709 4.320 -0.009 0.000 0.262 456 K C -1.929 174.799 176.600 0.212 0.000 0.935 456 K CA -0.963 55.465 56.287 0.236 0.000 0.866 456 K CB 1.527 34.084 32.500 0.095 0.000 1.354 456 K HN 0.576 nan 8.250 nan 0.000 0.419 457 L N 3.991 125.325 121.223 0.185 0.000 2.313 457 L HA 0.451 4.785 4.340 -0.009 0.000 0.282 457 L C -1.066 175.788 176.870 -0.027 0.000 1.092 457 L CA -0.023 54.897 54.840 0.134 0.000 0.831 457 L CB 0.320 42.469 42.059 0.151 0.000 1.159 457 L HN 0.672 nan 8.230 nan 0.000 0.442 458 I N 5.774 126.287 120.570 -0.094 0.000 2.339 458 I HA 0.429 4.594 4.170 -0.009 0.000 0.290 458 I C 0.169 176.053 176.117 -0.389 0.000 0.994 458 I CA -0.671 60.516 61.300 -0.188 0.000 1.191 458 I CB 1.633 39.574 38.000 -0.098 0.000 1.343 458 I HN 0.784 nan 8.210 nan 0.000 0.458 459 A N 8.017 130.380 122.820 -0.762 0.000 2.650 459 A HA 0.194 4.508 4.320 -0.009 0.000 0.320 459 A C -0.667 176.527 177.584 -0.649 0.000 1.466 459 A CA -0.436 50.934 52.037 -1.112 0.000 1.099 459 A CB 0.041 17.754 19.000 -2.144 0.000 1.136 459 A HN 0.833 nan 8.150 nan 0.000 0.532 460 W N 3.090 123.982 121.300 -0.681 0.000 2.365 460 W HA 0.293 4.948 4.660 -0.008 0.000 0.316 460 W C -1.127 175.062 176.519 -0.549 0.000 1.164 460 W CA -0.323 56.677 57.345 -0.575 0.000 1.204 460 W CB 1.215 30.303 29.460 -0.621 0.000 1.213 460 W HN 0.609 nan 8.180 nan 0.000 0.539 461 D N 8.054 127.897 120.400 -0.927 0.000 2.428 461 D HA 0.135 4.769 4.640 -0.009 0.000 0.221 461 D C -1.229 174.598 176.300 -0.787 0.000 1.123 461 D CA -2.279 51.316 54.000 -0.674 0.000 0.869 461 D CB 1.685 42.152 40.800 -0.555 0.000 1.032 461 D HN 0.131 nan 8.370 nan 0.000 0.506 462 P HA -0.128 nan 4.420 nan 0.000 0.222 462 P C 1.337 178.536 177.300 -0.168 0.000 1.147 462 P CA 0.434 63.380 63.100 -0.256 0.000 0.790 462 P CB 0.679 32.346 31.700 -0.056 0.000 0.780 463 V N 0.649 120.445 119.914 -0.197 0.000 2.379 463 V HA -0.066 4.049 4.120 -0.009 0.000 0.243 463 V C 2.491 178.477 176.094 -0.180 0.000 1.035 463 V CA 1.653 63.866 62.300 -0.145 0.000 1.035 463 V CB -0.927 30.826 31.823 -0.116 0.000 0.673 463 V HN 0.082 nan 8.190 nan 0.000 0.457 464 K N -0.476 119.764 120.400 -0.266 0.000 2.296 464 K HA 0.031 4.345 4.320 -0.009 0.000 0.200 464 K C 0.354 176.754 176.600 -0.333 0.000 1.048 464 K CA 0.249 56.370 56.287 -0.277 0.000 0.966 464 K CB 0.029 32.341 32.500 -0.313 0.000 0.754 464 K HN 0.427 nan 8.250 nan 0.000 0.466 465 Q N 0.543 120.062 119.800 -0.468 0.000 2.470 465 Q HA -0.196 4.139 4.340 -0.009 0.000 0.290 465 Q C -1.127 174.389 176.000 -0.807 0.000 1.353 465 Q CA 0.545 56.108 55.803 -0.400 0.000 0.787 465 Q CB -1.322 27.387 28.738 -0.047 0.000 1.158 465 Q HN 0.367 nan 8.270 nan 0.000 0.426 466 Q N -0.890 118.031 119.800 -1.466 0.000 2.418 466 Q HA 0.739 5.073 4.340 -0.009 0.000 0.282 466 Q C -1.104 174.064 176.000 -1.387 0.000 1.044 466 Q CA -0.333 54.728 55.803 -1.235 0.000 0.813 466 Q CB 1.963 30.355 28.738 -0.576 0.000 1.428 466 Q HN 0.301 nan 8.270 nan 0.000 0.402 467 A N 0.781 123.169 122.820 -0.720 0.000 2.354 467 A HA 0.544 4.859 4.320 -0.009 0.000 0.281 467 A C 0.790 178.211 177.584 -0.272 0.000 1.174 467 A CA 0.428 52.279 52.037 -0.310 0.000 0.828 467 A CB 0.374 19.394 19.000 0.032 0.000 1.099 467 A HN 0.879 nan 8.150 nan 0.000 0.516 468 A N 3.839 126.470 122.820 -0.315 0.000 1.897 468 A HA 0.276 4.591 4.320 -0.009 0.000 0.215 468 A C 0.796 178.423 177.584 0.072 0.000 1.181 468 A CA 1.325 53.267 52.037 -0.157 0.000 0.620 468 A CB -0.186 18.706 19.000 -0.179 0.000 0.821 468 A HN 1.382 nan 8.150 nan 0.000 0.443 469 W N -2.685 118.574 121.300 -0.069 0.000 3.059 469 W HA 0.723 5.377 4.660 -0.010 0.000 0.329 469 W C -1.686 174.814 176.519 -0.032 0.000 1.246 469 W CA -0.750 56.570 57.345 -0.041 0.000 1.190 469 W CB 0.404 29.849 29.460 -0.025 0.000 1.423 469 W HN 0.062 nan 8.180 nan 0.000 0.571 470 E N 0.965 121.390 120.200 0.376 0.000 2.343 470 E HA 0.519 4.863 4.350 -0.009 0.000 0.278 470 E C -1.678 175.049 176.600 0.210 0.000 0.910 470 E CA -1.052 55.476 56.400 0.213 0.000 0.757 470 E CB 3.357 33.107 29.700 0.083 0.000 1.218 470 E HN 0.212 nan 8.360 nan 0.000 0.435 471 V N 3.312 123.287 119.914 0.101 0.000 2.483 471 V HA 0.393 4.508 4.120 -0.009 0.000 0.297 471 V C -2.300 173.655 176.094 -0.232 0.000 1.027 471 V CA -1.711 60.545 62.300 -0.073 0.000 0.855 471 V CB 1.796 33.507 31.823 -0.186 0.000 0.995 471 V HN 0.544 nan 8.190 nan 0.000 0.424 472 P HA 0.430 nan 4.420 nan 0.000 0.282 472 P C -1.768 175.347 177.300 -0.308 0.000 1.249 472 P CA -0.326 62.676 63.100 -0.163 0.000 0.806 472 P CB 1.182 32.860 31.700 -0.037 0.000 0.984 473 Y N -0.446 119.921 120.300 0.112 0.000 2.499 473 Y HA 0.157 4.702 4.550 -0.010 0.000 0.347 473 Y C 1.516 177.488 175.900 0.121 0.000 0.987 473 Y CA -0.710 57.460 58.100 0.118 0.000 1.044 473 Y CB 1.731 40.273 38.460 0.136 0.000 1.245 473 Y HN 0.065 nan 8.280 nan 0.000 0.461 474 V N 0.904 120.991 119.914 0.289 0.000 2.594 474 V HA -0.125 3.990 4.120 -0.009 0.000 0.253 474 V C 0.618 176.864 176.094 0.254 0.000 1.069 474 V CA 2.622 65.052 62.300 0.217 0.000 1.082 474 V CB -0.085 31.841 31.823 0.172 0.000 0.680 474 V HN 0.886 nan 8.190 nan 0.000 0.469 475 T N -2.119 112.608 114.554 0.289 0.000 2.696 475 T HA 0.472 4.816 4.350 -0.009 0.000 0.291 475 T C -0.388 174.450 174.700 0.231 0.000 1.095 475 T CA -0.182 62.109 62.100 0.318 0.000 1.026 475 T CB 1.446 70.587 68.868 0.454 0.000 1.390 475 T HN 0.321 nan 8.240 nan 0.000 0.513 476 I N -1.030 119.567 120.570 0.045 0.000 3.468 476 I HA 0.621 4.786 4.170 -0.009 0.000 0.299 476 I C -0.079 176.024 176.117 -0.022 0.000 1.141 476 I CA -0.724 60.440 61.300 -0.227 0.000 0.950 476 I CB 0.093 37.593 38.000 -0.833 0.000 1.522 476 I HN 0.713 nan 8.210 nan 0.000 0.699 477 F N 0.724 120.473 119.950 -0.335 0.000 3.058 477 F HA -0.215 4.308 4.527 -0.006 0.000 0.295 477 F C 0.384 176.300 175.800 0.195 0.000 0.875 477 F CA 0.308 58.328 58.000 0.033 0.000 1.150 477 F CB -2.177 36.855 39.000 0.054 0.000 1.175 477 F HN 0.573 nan 8.300 nan 0.000 0.599 478 N N 0.408 119.203 118.700 0.157 0.000 2.381 478 N HA 0.438 5.173 4.740 -0.009 0.000 0.254 478 N C 0.988 176.481 175.510 -0.029 0.000 1.264 478 N CA 0.478 53.507 53.050 -0.036 0.000 0.942 478 N CB 0.557 38.828 38.487 -0.360 0.000 1.190 478 N HN 0.336 nan 8.380 nan 0.000 0.495 479 G N -1.274 107.526 108.800 -0.001 0.000 2.634 479 G HA2 0.374 4.329 3.960 -0.009 0.000 0.255 479 G HA3 0.374 4.329 3.960 -0.009 0.000 0.255 479 G C 0.396 175.317 174.900 0.035 0.000 1.205 479 G CA -0.425 44.703 45.100 0.047 0.000 0.884 479 G HN 0.483 nan 8.290 nan 0.000 0.549 480 G N -1.104 107.724 108.800 0.047 0.000 2.634 480 G HA2 0.492 4.447 3.960 -0.009 0.000 0.255 480 G HA3 0.492 4.447 3.960 -0.009 0.000 0.255 480 G C 0.431 175.451 174.900 0.199 0.000 1.205 480 G CA 0.523 45.680 45.100 0.094 0.000 0.884 480 G HN 0.967 nan 8.290 nan 0.000 0.549 481 T N -2.429 112.268 114.554 0.237 0.000 2.948 481 T HA 0.658 5.003 4.350 -0.009 0.000 0.285 481 T C -0.714 174.162 174.700 0.293 0.000 1.019 481 T CA -0.785 61.486 62.100 0.285 0.000 1.013 481 T CB 1.766 70.816 68.868 0.303 0.000 1.117 481 T HN 0.865 nan 8.240 nan 0.000 0.533 482 L N 0.685 122.087 121.223 0.298 0.000 2.470 482 L HA 0.717 5.051 4.340 -0.009 0.000 0.268 482 L C -0.962 176.084 176.870 0.294 0.000 0.964 482 L CA -0.242 54.777 54.840 0.300 0.000 0.839 482 L CB 2.279 44.451 42.059 0.188 0.000 1.276 482 L HN 0.858 nan 8.230 nan 0.000 0.403 483 S N 1.851 117.729 115.700 0.296 0.000 2.578 483 S HA 0.927 5.391 4.470 -0.009 0.000 0.301 483 S C -0.423 174.311 174.600 0.224 0.000 1.091 483 S CA -0.211 58.139 58.200 0.250 0.000 1.032 483 S CB 1.744 65.146 63.200 0.336 0.000 1.064 483 S HN 0.875 nan 8.310 nan 0.000 0.508 484 T N -1.783 112.869 114.554 0.163 0.000 2.883 484 T HA 0.689 5.034 4.350 -0.009 0.000 0.296 484 T C 0.550 175.274 174.700 0.041 0.000 1.117 484 T CA -0.455 61.619 62.100 -0.044 0.000 1.006 484 T CB 1.313 70.219 68.868 0.063 0.000 1.191 484 T HN 0.481 nan 8.240 nan 0.000 0.508 485 A N 0.030 122.795 122.820 -0.092 0.000 2.239 485 A HA 0.385 4.700 4.320 -0.009 0.000 0.209 485 A C 1.805 179.446 177.584 0.094 0.000 1.171 485 A CA 0.759 52.861 52.037 0.108 0.000 0.768 485 A CB -1.060 17.978 19.000 0.063 0.000 0.790 485 A HN 1.219 nan 8.150 nan 0.000 0.478 486 G N -0.506 108.337 108.800 0.071 0.000 3.440 486 G HA2 0.195 4.150 3.960 -0.009 0.000 0.263 486 G HA3 0.195 4.150 3.960 -0.009 0.000 0.263 486 G C 0.377 175.313 174.900 0.060 0.000 1.236 486 G CA 0.189 45.324 45.100 0.059 0.000 0.927 486 G HN 0.687 nan 8.290 nan 0.000 0.530 487 N N -1.113 117.638 118.700 0.086 0.000 2.740 487 N HA -0.157 4.577 4.740 -0.009 0.000 0.248 487 N C -0.558 174.980 175.510 0.048 0.000 1.062 487 N CA 0.061 53.159 53.050 0.079 0.000 0.704 487 N CB -0.767 37.754 38.487 0.056 0.000 0.968 487 N HN 0.284 nan 8.380 nan 0.000 0.547 488 L N 0.180 121.431 121.223 0.046 0.000 2.354 488 L HA 0.796 5.131 4.340 -0.009 0.000 0.264 488 L C -0.294 176.559 176.870 -0.028 0.000 1.008 488 L CA -0.967 53.853 54.840 -0.033 0.000 0.819 488 L CB 2.117 44.120 42.059 -0.093 0.000 1.339 488 L HN -0.093 nan 8.230 nan 0.000 0.420 489 V N 1.678 121.537 119.914 -0.091 0.000 2.623 489 V HA 0.556 4.671 4.120 -0.009 0.000 0.304 489 V C -1.347 174.797 176.094 0.084 0.000 1.054 489 V CA -0.203 62.075 62.300 -0.036 0.000 0.882 489 V CB 1.735 33.391 31.823 -0.279 0.000 1.002 489 V HN 0.483 nan 8.190 nan 0.000 0.424 490 F N 4.511 124.585 119.950 0.207 0.000 2.470 490 F HA 0.805 5.326 4.527 -0.009 0.000 0.329 490 F C 0.292 176.330 175.800 0.397 0.000 1.072 490 F CA -0.245 57.953 58.000 0.330 0.000 0.989 490 F CB 1.834 40.986 39.000 0.252 0.000 1.193 490 F HN 0.623 nan 8.300 nan 0.000 0.481 491 E N 0.461 121.083 120.200 0.704 0.000 2.400 491 E HA 0.499 4.843 4.350 -0.009 0.000 0.285 491 E C -1.341 175.517 176.600 0.431 0.000 1.005 491 E CA -0.689 56.050 56.400 0.565 0.000 0.816 491 E CB 1.720 31.700 29.700 0.467 0.000 1.220 491 E HN 0.807 nan 8.360 nan 0.000 0.426 492 G N 1.174 110.171 108.800 0.328 0.000 2.412 492 G HA2 0.522 4.476 3.960 -0.009 0.000 0.318 492 G HA3 0.522 4.476 3.960 -0.009 0.000 0.318 492 G C -0.444 174.457 174.900 0.003 0.000 1.146 492 G CA -0.166 44.980 45.100 0.077 0.000 0.882 492 G HN 0.466 nan 8.290 nan 0.000 0.501 493 S N -0.285 115.358 115.700 -0.094 0.000 2.664 493 S HA 0.644 5.108 4.470 -0.009 0.000 0.304 493 S C 1.267 175.769 174.600 -0.165 0.000 1.099 493 S CA 0.048 58.098 58.200 -0.250 0.000 1.003 493 S CB 1.878 64.960 63.200 -0.196 0.000 1.092 493 S HN 1.164 nan 8.310 nan 0.000 0.525 494 A N 1.019 123.728 122.820 -0.187 0.000 1.930 494 A HA -0.042 4.273 4.320 -0.009 0.000 0.217 494 A C 1.545 178.887 177.584 -0.403 0.000 1.175 494 A CA 1.617 53.526 52.037 -0.213 0.000 0.627 494 A CB -1.238 17.775 19.000 0.022 0.000 0.815 494 A HN 0.976 nan 8.150 nan 0.000 0.443 495 D N -1.746 118.533 120.400 -0.201 0.000 2.371 495 D HA 0.284 4.919 4.640 -0.009 0.000 0.234 495 D C 0.971 177.171 176.300 -0.167 0.000 1.049 495 D CA 0.853 54.756 54.000 -0.162 0.000 0.907 495 D CB -0.623 40.164 40.800 -0.022 0.000 0.891 495 D HN 0.820 nan 8.370 nan 0.000 0.531 496 G N 0.263 108.953 108.800 -0.183 0.000 2.173 496 G HA2 -0.185 3.769 3.960 -0.009 0.000 0.174 496 G HA3 -0.185 3.769 3.960 -0.009 0.000 0.174 496 G C -0.063 174.763 174.900 -0.123 0.000 1.025 496 G CA -0.240 44.776 45.100 -0.142 0.000 0.706 496 G HN 0.703 nan 8.290 nan 0.000 0.499 497 R N -1.603 118.812 120.500 -0.142 0.000 2.781 497 R HA 0.798 5.132 4.340 -0.009 0.000 0.269 497 R C -0.583 175.534 176.300 -0.305 0.000 1.025 497 R CA -0.463 55.510 56.100 -0.212 0.000 0.914 497 R CB 1.587 31.759 30.300 -0.213 0.000 1.236 497 R HN 0.899 nan 8.270 nan 0.000 0.465 498 V N -0.729 118.877 119.914 -0.514 0.000 2.459 498 V HA 0.730 4.844 4.120 -0.009 0.000 0.295 498 V C -0.075 175.614 176.094 -0.674 0.000 1.029 498 V CA -0.722 61.098 62.300 -0.799 0.000 0.874 498 V CB 1.061 32.068 31.823 -1.359 0.000 0.985 498 V HN 0.705 nan 8.190 nan 0.000 0.438 499 I N 2.881 123.268 120.570 -0.305 0.000 2.934 499 I HA 0.914 5.079 4.170 -0.009 0.000 0.306 499 I C -0.043 176.049 176.117 -0.042 0.000 1.110 499 I CA -1.089 60.040 61.300 -0.285 0.000 1.019 499 I CB 2.374 40.193 38.000 -0.302 0.000 1.227 499 I HN 0.873 nan 8.210 nan 0.000 0.434 500 A N 3.612 126.276 122.820 -0.260 0.000 2.359 500 A HA 0.822 5.137 4.320 -0.009 0.000 0.303 500 A C -1.708 175.613 177.584 -0.438 0.000 1.066 500 A CA -0.324 51.473 52.037 -0.400 0.000 0.730 500 A CB 0.721 19.479 19.000 -0.403 0.000 1.211 500 A HN 0.574 nan 8.150 nan 0.000 0.439 501 Y N 0.814 121.007 120.300 -0.180 0.000 2.549 501 Y HA 0.633 5.177 4.550 -0.009 0.000 0.339 501 Y C 0.779 176.583 175.900 -0.160 0.000 1.053 501 Y CA -0.519 57.495 58.100 -0.144 0.000 1.105 501 Y CB 1.969 40.384 38.460 -0.075 0.000 1.258 501 Y HN 0.843 nan 8.280 nan 0.000 0.478 502 A N 0.944 123.752 122.820 -0.020 0.000 2.454 502 A HA 0.484 4.799 4.320 -0.009 0.000 0.260 502 A C 1.193 178.801 177.584 0.041 0.000 1.106 502 A CA 0.232 52.246 52.037 -0.039 0.000 0.780 502 A CB -0.120 18.825 19.000 -0.092 0.000 1.044 502 A HN 1.041 nan 8.150 nan 0.000 0.498 503 A N 2.496 125.391 122.820 0.125 0.000 1.940 503 A HA -0.184 4.131 4.320 -0.009 0.000 0.219 503 A C 1.646 179.560 177.584 0.550 0.000 1.176 503 A CA 2.133 54.351 52.037 0.301 0.000 0.631 503 A CB -0.482 18.622 19.000 0.174 0.000 0.814 503 A HN 0.895 nan 8.150 nan 0.000 0.446 504 D N -0.975 119.602 120.400 0.295 0.000 2.162 504 D HA -0.106 4.528 4.640 -0.009 0.000 0.203 504 D C 1.694 178.117 176.300 0.204 0.000 0.967 504 D CA 2.034 56.206 54.000 0.286 0.000 0.840 504 D CB -1.001 39.879 40.800 0.134 0.000 0.972 504 D HN 0.484 nan 8.370 nan 0.000 0.482 505 T N -5.038 109.426 114.554 -0.149 0.000 2.969 505 T HA 0.425 4.769 4.350 -0.009 0.000 0.250 505 T C 1.755 175.684 174.700 -1.284 0.000 1.021 505 T CA 0.593 62.419 62.100 -0.456 0.000 1.003 505 T CB 0.369 69.085 68.868 -0.253 0.000 1.040 505 T HN 0.422 nan 8.240 nan 0.000 0.492 506 G N 1.676 109.540 108.800 -1.560 0.000 2.157 506 G HA2 -0.247 3.707 3.960 -0.009 0.000 0.239 506 G HA3 -0.247 3.707 3.960 -0.009 0.000 0.239 506 G C -0.177 174.310 174.900 -0.688 0.000 0.982 506 G CA 0.190 44.018 45.100 -2.120 0.000 0.650 506 G HN 0.939 nan 8.290 nan 0.000 0.527 507 E N 0.837 120.796 120.200 -0.402 0.000 2.415 507 E HA 0.301 4.645 4.350 -0.009 0.000 0.263 507 E C 0.516 177.074 176.600 -0.070 0.000 0.995 507 E CA -0.329 55.966 56.400 -0.174 0.000 0.915 507 E CB 0.301 29.912 29.700 -0.149 0.000 0.951 507 E HN 0.310 nan 8.360 nan 0.000 0.449 508 K N 4.920 125.287 120.400 -0.055 0.000 2.349 508 K HA 0.076 4.391 4.320 -0.009 0.000 0.288 508 K C 0.443 176.938 176.600 -0.176 0.000 1.058 508 K CA -0.078 56.082 56.287 -0.211 0.000 0.953 508 K CB 0.435 32.810 32.500 -0.208 0.000 0.997 508 K HN 0.650 nan 8.250 nan 0.000 0.477 509 L N 3.681 124.792 121.223 -0.187 0.000 2.500 509 L HA 0.288 4.622 4.340 -0.009 0.000 0.219 509 L C 0.008 176.890 176.870 0.020 0.000 1.057 509 L CA -0.475 54.317 54.840 -0.079 0.000 0.854 509 L CB 0.208 42.227 42.059 -0.066 0.000 1.078 509 L HN 0.635 nan 8.230 nan 0.000 0.480 510 W N 0.623 121.772 121.300 -0.252 0.000 3.127 510 W HA 0.562 5.217 4.660 -0.008 0.000 0.330 510 W C -1.289 175.090 176.519 -0.234 0.000 1.187 510 W CA -0.698 56.527 57.345 -0.200 0.000 1.198 510 W CB 1.424 30.787 29.460 -0.161 0.000 1.408 510 W HN -0.198 nan 8.180 nan 0.000 0.529 511 E N 3.587 123.021 120.200 -1.276 0.000 2.381 511 E HA 0.271 4.616 4.350 -0.009 0.000 0.286 511 E C -1.493 174.461 176.600 -1.077 0.000 0.960 511 E CA -0.470 55.236 56.400 -1.157 0.000 0.793 511 E CB 1.858 31.213 29.700 -0.576 0.000 1.225 511 E HN 0.425 nan 8.360 nan 0.000 0.420 512 Q N 2.417 121.644 119.800 -0.956 0.000 2.462 512 Q HA 0.457 4.792 4.340 -0.009 0.000 0.285 512 Q C -2.634 173.167 176.000 -0.331 0.000 1.035 512 Q CA -1.844 53.656 55.803 -0.505 0.000 0.799 512 Q CB 2.414 30.950 28.738 -0.337 0.000 1.452 512 Q HN 0.470 nan 8.270 nan 0.000 0.404 513 P HA 0.212 nan 4.420 nan 0.000 0.274 513 P C -0.690 176.565 177.300 -0.074 0.000 1.231 513 P CA 0.003 63.032 63.100 -0.119 0.000 0.790 513 P CB 0.947 32.604 31.700 -0.073 0.000 0.951 514 A N 1.574 124.356 122.820 -0.063 0.000 2.469 514 A HA 0.541 4.855 4.320 -0.009 0.000 0.245 514 A C 1.298 178.912 177.584 0.050 0.000 1.221 514 A CA 0.717 52.754 52.037 -0.001 0.000 0.946 514 A CB -0.635 18.339 19.000 -0.044 0.000 1.049 514 A HN 0.595 nan 8.150 nan 0.000 0.529 515 A N -1.750 121.079 122.820 0.014 0.000 3.930 515 A HA -0.141 4.174 4.320 -0.009 0.000 0.267 515 A C 0.760 178.369 177.584 0.043 0.000 0.971 515 A CA 1.592 53.637 52.037 0.013 0.000 1.197 515 A CB -1.994 17.044 19.000 0.063 0.000 1.073 515 A HN 1.998 nan 8.150 nan 0.000 0.871 516 S N -2.886 112.848 115.700 0.057 0.000 2.615 516 S HA 0.561 5.025 4.470 -0.009 0.000 0.268 516 S C 0.198 174.813 174.600 0.024 0.000 1.146 516 S CA 0.595 58.838 58.200 0.072 0.000 0.818 516 S CB 0.572 63.901 63.200 0.214 0.000 1.111 516 S HN 2.018 nan 8.310 nan 0.000 0.465 517 G N 0.494 109.283 108.800 -0.020 0.000 2.491 517 G HA2 0.471 4.426 3.960 -0.009 0.000 0.238 517 G HA3 0.471 4.426 3.960 -0.009 0.000 0.238 517 G C -0.836 174.192 174.900 0.215 0.000 1.277 517 G CA -0.098 44.971 45.100 -0.051 0.000 0.851 517 G HN 0.790 nan 8.290 nan 0.000 0.573 518 V N 3.800 123.820 119.914 0.177 0.000 2.325 518 V HA 0.205 4.319 4.120 -0.009 0.000 0.280 518 V C 0.653 176.918 176.094 0.283 0.000 1.016 518 V CA -0.281 62.160 62.300 0.235 0.000 0.818 518 V CB 1.145 33.054 31.823 0.143 0.000 1.019 518 V HN 0.875 nan 8.190 nan 0.000 0.434 519 M N 2.548 122.379 119.600 0.384 0.000 2.657 519 M HA 0.343 4.818 4.480 -0.009 0.000 0.262 519 M C 1.302 177.799 176.300 0.328 0.000 1.213 519 M CA 0.389 55.897 55.300 0.347 0.000 1.182 519 M CB 0.183 33.118 32.600 0.560 0.000 1.303 519 M HN 0.594 nan 8.290 nan 0.000 0.501 520 A N 1.645 124.749 122.820 0.472 0.000 2.492 520 A HA 0.524 4.838 4.320 -0.009 0.000 0.236 520 A C 0.381 178.148 177.584 0.304 0.000 1.078 520 A CA -0.123 52.192 52.037 0.463 0.000 0.773 520 A CB -0.042 19.167 19.000 0.349 0.000 1.023 520 A HN 0.443 nan 8.150 nan 0.000 0.504 521 A N 2.670 125.647 122.820 0.263 0.000 2.371 521 A HA 0.604 4.919 4.320 -0.009 0.000 0.257 521 A C -2.011 175.606 177.584 0.054 0.000 1.089 521 A CA -1.237 50.903 52.037 0.172 0.000 0.794 521 A CB -0.250 18.855 19.000 0.176 0.000 1.029 521 A HN 0.701 nan 8.150 nan 0.000 0.488 522 P HA 0.475 nan 4.420 nan 0.000 0.279 522 P C -0.845 176.175 177.300 -0.468 0.000 1.252 522 P CA -0.279 62.577 63.100 -0.407 0.000 0.811 522 P CB 1.468 32.771 31.700 -0.661 0.000 1.035 523 V N 0.286 119.822 119.914 -0.630 0.000 3.007 523 V HA 0.552 4.667 4.120 -0.009 0.000 0.311 523 V C -0.358 175.421 176.094 -0.525 0.000 1.120 523 V CA -0.344 61.473 62.300 -0.804 0.000 0.980 523 V CB 2.481 33.742 31.823 -0.936 0.000 1.033 523 V HN 0.750 nan 8.190 nan 0.000 0.429 524 T N 3.748 118.093 114.554 -0.348 0.000 2.893 524 T HA 0.820 5.165 4.350 -0.009 0.000 0.293 524 T C -1.405 173.387 174.700 0.153 0.000 1.027 524 T CA -0.238 61.774 62.100 -0.147 0.000 0.988 524 T CB 1.159 69.903 68.868 -0.206 0.000 1.043 524 T HN 0.793 nan 8.240 nan 0.000 0.461 525 Y N 0.452 120.762 120.300 0.016 0.000 2.900 525 Y HA 0.846 5.390 4.550 -0.009 0.000 0.318 525 Y C -0.719 175.252 175.900 0.118 0.000 1.457 525 Y CA -1.133 57.018 58.100 0.084 0.000 1.082 525 Y CB 0.707 39.202 38.460 0.059 0.000 1.419 525 Y HN 0.653 nan 8.280 nan 0.000 0.459 526 S N 0.102 115.957 115.700 0.259 0.000 2.564 526 S HA 0.866 5.330 4.470 -0.009 0.000 0.274 526 S C -2.022 172.728 174.600 0.250 0.000 1.124 526 S CA -0.664 57.651 58.200 0.193 0.000 0.869 526 S CB 1.744 65.016 63.200 0.120 0.000 1.105 526 S HN 0.977 nan 8.310 nan 0.000 0.472 527 V N 2.041 122.102 119.914 0.244 0.000 2.612 527 V HA 0.449 4.563 4.120 -0.009 0.000 0.301 527 V C -1.043 175.154 176.094 0.172 0.000 1.059 527 V CA -0.595 61.810 62.300 0.174 0.000 0.886 527 V CB 1.423 33.304 31.823 0.097 0.000 1.007 527 V HN 1.097 nan 8.190 nan 0.000 0.426 528 D N 3.862 124.326 120.400 0.106 0.000 2.772 528 D HA -0.174 4.461 4.640 -0.009 0.000 0.233 528 D C 1.355 177.701 176.300 0.077 0.000 1.143 528 D CA 2.154 56.203 54.000 0.082 0.000 0.700 528 D CB -1.118 39.732 40.800 0.083 0.000 1.076 528 D HN 1.565 nan 8.370 nan 0.000 0.430 529 G N -0.217 108.629 108.800 0.077 0.000 2.189 529 G HA2 -0.377 3.577 3.960 -0.009 0.000 0.267 529 G HA3 -0.377 3.577 3.960 -0.009 0.000 0.267 529 G C 0.131 175.057 174.900 0.044 0.000 0.975 529 G CA 0.646 45.778 45.100 0.054 0.000 0.644 529 G HN 0.600 nan 8.290 nan 0.000 0.537 530 E N 0.363 120.609 120.200 0.077 0.000 2.156 530 E HA 0.492 4.836 4.350 -0.009 0.000 0.279 530 E C 0.255 176.863 176.600 0.014 0.000 0.965 530 E CA -0.650 55.755 56.400 0.009 0.000 0.789 530 E CB 0.530 30.225 29.700 -0.009 0.000 1.098 530 E HN 0.365 nan 8.360 nan 0.000 0.397 531 Q N 3.684 123.415 119.800 -0.114 0.000 2.286 531 Q HA 0.173 4.507 4.340 -0.009 0.000 0.257 531 Q C -1.507 174.295 176.000 -0.330 0.000 0.941 531 Q CA -0.292 55.427 55.803 -0.139 0.000 0.912 531 Q CB 0.550 29.210 28.738 -0.131 0.000 1.192 531 Q HN 0.484 nan 8.270 nan 0.000 0.410 532 Y N 1.410 121.395 120.300 -0.525 0.000 2.509 532 Y HA 0.578 5.122 4.550 -0.009 0.000 0.341 532 Y C -0.482 175.037 175.900 -0.636 0.000 1.038 532 Y CA -0.920 56.807 58.100 -0.621 0.000 1.089 532 Y CB 2.079 39.981 38.460 -0.930 0.000 1.241 532 Y HN 0.312 nan 8.280 nan 0.000 0.468 533 V N 1.613 121.342 119.914 -0.307 0.000 2.525 533 V HA 0.536 4.651 4.120 -0.009 0.000 0.299 533 V C -0.493 175.465 176.094 -0.227 0.000 1.034 533 V CA -0.760 61.295 62.300 -0.408 0.000 0.863 533 V CB 1.754 33.189 31.823 -0.647 0.000 0.999 533 V HN 0.854 nan 8.190 nan 0.000 0.423 534 T N 2.911 117.287 114.554 -0.297 0.000 2.863 534 T HA 0.821 5.165 4.350 -0.009 0.000 0.285 534 T C -1.106 173.398 174.700 -0.327 0.000 1.009 534 T CA -0.364 61.636 62.100 -0.166 0.000 0.989 534 T CB 1.350 70.155 68.868 -0.105 0.000 1.004 534 T HN 0.194 nan 8.240 nan 0.000 0.455 535 F N 2.512 122.500 119.950 0.063 0.000 2.522 535 F HA 0.647 5.169 4.527 -0.009 0.000 0.324 535 F C 0.386 176.236 175.800 0.084 0.000 1.077 535 F CA -1.321 56.734 58.000 0.091 0.000 0.944 535 F CB 2.355 41.451 39.000 0.161 0.000 1.175 535 F HN 0.242 nan 8.300 nan 0.000 0.468 536 M N 2.993 122.758 119.600 0.275 0.000 2.066 536 M HA 0.486 4.961 4.480 -0.009 0.000 0.340 536 M C -0.364 176.087 176.300 0.250 0.000 1.053 536 M CA -0.545 54.880 55.300 0.208 0.000 0.983 536 M CB 0.849 33.549 32.600 0.166 0.000 1.520 536 M HN 0.676 nan 8.290 nan 0.000 0.428 537 A N 2.370 125.323 122.820 0.222 0.000 2.306 537 A HA 0.957 5.271 4.320 -0.009 0.000 0.330 537 A C 0.401 178.115 177.584 0.215 0.000 1.146 537 A CA -0.283 51.889 52.037 0.226 0.000 0.827 537 A CB 1.077 20.195 19.000 0.197 0.000 1.178 537 A HN 0.987 nan 8.150 nan 0.000 0.490 538 G N 0.398 109.359 108.800 0.270 0.000 2.225 538 G HA2 0.155 4.109 3.960 -0.009 0.000 0.184 538 G HA3 0.155 4.109 3.960 -0.009 0.000 0.184 538 G C -0.483 174.651 174.900 0.389 0.000 2.549 538 G CA -0.669 44.596 45.100 0.276 0.000 0.925 538 G HN 0.938 nan 8.290 nan 0.000 0.550 539 W N 2.360 123.755 121.300 0.158 0.000 2.293 539 W HA 0.416 5.069 4.660 -0.011 0.000 0.342 539 W C 0.753 177.363 176.519 0.151 0.000 1.274 539 W CA 1.598 59.041 57.345 0.164 0.000 1.290 539 W CB 1.109 30.644 29.460 0.125 0.000 1.176 539 W HN 1.249 nan 8.180 nan 0.000 0.570 540 G N 1.791 110.450 108.800 -0.236 0.000 2.368 540 G HA2 0.430 4.384 3.960 -0.009 0.000 0.269 540 G HA3 0.430 4.384 3.960 -0.009 0.000 0.269 540 G C -0.356 174.424 174.900 -0.200 0.000 1.291 540 G CA 0.017 44.969 45.100 -0.247 0.000 0.903 540 G HN 1.523 nan 8.290 nan 0.000 0.483 541 G N -1.388 107.381 108.800 -0.052 0.000 2.615 541 G HA2 0.337 4.292 3.960 -0.009 0.000 0.218 541 G HA3 0.337 4.292 3.960 -0.009 0.000 0.218 541 G C 1.254 176.160 174.900 0.009 0.000 1.339 541 G CA 1.546 46.697 45.100 0.085 0.000 0.884 541 G HN 2.272 nan 8.290 nan 0.000 0.559 542 A N -0.918 121.978 122.820 0.126 0.000 1.897 542 A HA 0.356 4.670 4.320 -0.009 0.000 0.215 542 A C 2.257 179.777 177.584 -0.106 0.000 1.181 542 A CA 2.286 54.418 52.037 0.158 0.000 0.620 542 A CB -0.500 18.812 19.000 0.520 0.000 0.821 542 A HN 1.446 nan 8.150 nan 0.000 0.443 543 F N 1.999 121.212 119.950 -1.228 0.000 2.011 543 F HA -0.298 4.222 4.527 -0.011 0.000 0.296 543 F C 2.620 178.068 175.800 -0.587 0.000 1.144 543 F CA 2.163 59.260 58.000 -1.505 0.000 1.185 543 F CB -0.092 37.641 39.000 -2.112 0.000 0.961 543 F HN 0.332 nan 8.300 nan 0.000 0.485 544 S N -1.064 114.124 115.700 -0.853 0.000 2.603 544 S HA -0.076 4.388 4.470 -0.009 0.000 0.229 544 S C 1.275 175.668 174.600 -0.345 0.000 0.972 544 S CA 0.812 58.569 58.200 -0.738 0.000 0.935 544 S CB -0.884 61.686 63.200 -1.050 0.000 0.769 544 S HN 0.667 nan 8.310 nan 0.000 0.536 545 T N -1.634 112.813 114.554 -0.178 0.000 3.053 545 T HA 0.276 4.620 4.350 -0.009 0.000 0.236 545 T C 1.333 176.121 174.700 0.148 0.000 0.996 545 T CA -0.096 61.989 62.100 -0.025 0.000 1.185 545 T CB -0.915 67.949 68.868 -0.007 0.000 0.892 545 T HN 0.326 nan 8.240 nan 0.000 0.432 546 F N 2.723 122.726 119.950 0.088 0.000 2.022 546 F HA 0.304 4.829 4.527 -0.005 0.000 0.293 546 F C 1.935 177.860 175.800 0.209 0.000 1.142 546 F CA 0.641 58.748 58.000 0.178 0.000 1.177 546 F CB -0.096 39.126 39.000 0.371 0.000 0.982 546 F HN 0.240 nan 8.300 nan 0.000 0.473 547 A N 0.669 123.670 122.820 0.302 0.000 3.074 547 A HA 0.281 4.595 4.320 -0.009 0.000 0.251 547 A C 1.505 179.044 177.584 -0.074 0.000 1.695 547 A CA 0.465 52.562 52.037 0.101 0.000 1.343 547 A CB -1.293 17.996 19.000 0.481 0.000 1.078 547 A HN 0.624 nan 8.150 nan 0.000 0.644 548 G N 1.171 109.933 108.800 -0.063 0.000 2.529 548 G HA2 -0.211 3.743 3.960 -0.009 0.000 0.219 548 G HA3 -0.211 3.743 3.960 -0.009 0.000 0.219 548 G C 1.743 176.562 174.900 -0.136 0.000 1.177 548 G CA 1.380 46.409 45.100 -0.117 0.000 0.773 548 G HN 0.908 nan 8.290 nan 0.000 0.573 549 A N 0.672 123.451 122.820 -0.068 0.000 1.873 549 A HA -0.030 4.285 4.320 -0.009 0.000 0.218 549 A C 2.512 180.153 177.584 0.096 0.000 1.193 549 A CA 1.744 53.779 52.037 -0.004 0.000 0.629 549 A CB -0.589 18.520 19.000 0.181 0.000 0.826 549 A HN 0.388 nan 8.150 nan 0.000 0.447 550 L N 0.478 121.745 121.223 0.073 0.000 2.079 550 L HA -0.186 4.149 4.340 -0.009 0.000 0.210 550 L C 2.869 179.842 176.870 0.171 0.000 1.081 550 L CA 1.691 56.600 54.840 0.116 0.000 0.752 550 L CB -0.760 41.215 42.059 -0.139 0.000 0.896 550 L HN 0.633 nan 8.230 nan 0.000 0.433 551 S N -0.301 115.274 115.700 -0.210 0.000 2.507 551 S HA -0.102 4.363 4.470 -0.009 0.000 0.235 551 S C 1.802 176.461 174.600 0.098 0.000 0.988 551 S CA 0.408 58.358 58.200 -0.417 0.000 0.944 551 S CB -0.353 62.153 63.200 -1.156 0.000 0.762 551 S HN 0.212 nan 8.310 nan 0.000 0.526 552 L N 1.438 122.729 121.223 0.115 0.000 2.362 552 L HA 0.226 4.561 4.340 -0.009 0.000 0.219 552 L C 2.501 179.546 176.870 0.292 0.000 1.134 552 L CA 1.046 55.972 54.840 0.144 0.000 0.807 552 L CB -1.127 40.895 42.059 -0.062 0.000 0.927 552 L HN 0.257 nan 8.230 nan 0.000 0.447 553 R N -0.292 120.438 120.500 0.383 0.000 2.293 553 R HA -0.039 4.296 4.340 -0.009 0.000 0.219 553 R C 2.022 178.451 176.300 0.214 0.000 1.091 553 R CA 1.042 57.338 56.100 0.326 0.000 1.004 553 R CB -0.306 30.188 30.300 0.322 0.000 0.865 553 R HN 0.336 nan 8.270 nan 0.000 0.469 554 A N -0.859 122.061 122.820 0.167 0.000 2.072 554 A HA 0.228 4.543 4.320 -0.009 0.000 0.216 554 A C 1.516 179.047 177.584 -0.087 0.000 1.156 554 A CA 0.678 52.705 52.037 -0.018 0.000 0.701 554 A CB -0.477 18.363 19.000 -0.266 0.000 0.816 554 A HN 0.397 nan 8.150 nan 0.000 0.458 555 G N -0.566 108.224 108.800 -0.016 0.000 2.283 555 G HA2 -0.084 3.870 3.960 -0.009 0.000 0.280 555 G HA3 -0.084 3.870 3.960 -0.009 0.000 0.280 555 G C 0.244 175.089 174.900 -0.091 0.000 1.029 555 G CA 0.831 45.919 45.100 -0.020 0.000 0.840 555 G HN 1.780 nan 8.290 nan 0.000 0.505 556 V N -4.201 115.606 119.914 -0.178 0.000 3.001 556 V HA 0.896 5.010 4.120 -0.009 0.000 0.314 556 V C -0.151 175.903 176.094 -0.066 0.000 1.099 556 V CA -1.321 60.862 62.300 -0.194 0.000 0.989 556 V CB 1.907 33.495 31.823 -0.392 0.000 1.040 556 V HN 0.349 nan 8.190 nan 0.000 0.434 557 Q N 2.379 122.188 119.800 0.015 0.000 2.241 557 Q HA 0.576 4.910 4.340 -0.009 0.000 0.262 557 Q C -2.669 173.460 176.000 0.214 0.000 1.014 557 Q CA -2.093 53.779 55.803 0.116 0.000 0.885 557 Q CB 2.273 31.050 28.738 0.065 0.000 1.311 557 Q HN 0.682 nan 8.270 nan 0.000 0.461 558 P HA 0.061 nan 4.420 nan 0.000 0.278 558 P C -1.500 176.007 177.300 0.344 0.000 1.238 558 P CA 0.070 63.349 63.100 0.298 0.000 0.794 558 P CB 0.517 32.353 31.700 0.226 0.000 0.955 559 Y N 0.927 121.304 120.300 0.128 0.000 2.221 559 Y HA 0.352 4.896 4.550 -0.010 0.000 0.317 559 Y C -1.061 174.895 175.900 0.094 0.000 1.196 559 Y CA -0.578 57.575 58.100 0.088 0.000 1.493 559 Y CB 0.427 38.927 38.460 0.066 0.000 1.268 559 Y HN 0.542 nan 8.280 nan 0.000 0.402 560 A N 5.692 128.459 122.820 -0.088 0.000 2.347 560 A HA 0.636 4.951 4.320 -0.009 0.000 0.287 560 A C -0.533 176.966 177.584 -0.141 0.000 1.199 560 A CA 0.097 52.107 52.037 -0.045 0.000 0.851 560 A CB 0.322 19.315 19.000 -0.011 0.000 1.118 560 A HN 0.663 nan 8.150 nan 0.000 0.525 561 Q N 1.060 120.842 119.800 -0.031 0.000 2.527 561 Q HA 0.557 4.891 4.340 -0.009 0.000 0.280 561 Q C -1.835 174.204 176.000 0.066 0.000 0.977 561 Q CA -0.976 54.810 55.803 -0.028 0.000 0.837 561 Q CB 1.244 29.959 28.738 -0.038 0.000 1.454 561 Q HN 0.324 nan 8.270 nan 0.000 0.387 562 V N 2.550 122.523 119.914 0.099 0.000 2.498 562 V HA 0.367 4.481 4.120 -0.009 0.000 0.279 562 V C -0.222 175.891 176.094 0.032 0.000 1.048 562 V CA -0.328 62.034 62.300 0.103 0.000 0.967 562 V CB 0.680 32.612 31.823 0.183 0.000 0.988 562 V HN 0.606 nan 8.190 nan 0.000 0.473 563 L N 5.075 126.308 121.223 0.016 0.000 2.342 563 L HA 0.610 4.944 4.340 -0.009 0.000 0.276 563 L C -0.010 176.779 176.870 -0.135 0.000 0.997 563 L CA -0.190 54.620 54.840 -0.051 0.000 0.838 563 L CB 1.970 44.155 42.059 0.211 0.000 1.224 563 L HN 0.767 nan 8.230 nan 0.000 0.416 564 T N 0.579 114.760 114.554 -0.621 0.000 2.841 564 T HA 0.672 5.017 4.350 -0.009 0.000 0.283 564 T C -0.948 173.408 174.700 -0.573 0.000 1.000 564 T CA -0.310 61.462 62.100 -0.547 0.000 0.977 564 T CB 1.093 69.373 68.868 -0.980 0.000 0.979 564 T HN 0.241 nan 8.240 nan 0.000 0.446 565 Y N 2.007 122.208 120.300 -0.165 0.000 2.549 565 Y HA 0.774 5.318 4.550 -0.009 0.000 0.339 565 Y C 0.393 176.132 175.900 -0.269 0.000 1.053 565 Y CA -1.022 56.988 58.100 -0.150 0.000 1.105 565 Y CB 1.965 40.374 38.460 -0.084 0.000 1.258 565 Y HN 0.915 nan 8.280 nan 0.000 0.478 566 K N 0.125 120.439 120.400 -0.144 0.000 2.579 566 K HA 0.545 4.860 4.320 -0.009 0.000 0.284 566 K C -1.913 174.550 176.600 -0.229 0.000 0.990 566 K CA -0.937 55.157 56.287 -0.321 0.000 0.880 566 K CB 1.227 33.362 32.500 -0.608 0.000 1.488 566 K HN 0.605 nan 8.250 nan 0.000 0.425 567 L N 1.878 122.958 121.223 -0.239 0.000 2.584 567 L HA 0.150 4.484 4.340 -0.009 0.000 0.272 567 L C 1.258 178.053 176.870 -0.124 0.000 1.195 567 L CA 1.567 56.305 54.840 -0.171 0.000 0.920 567 L CB -0.077 41.891 42.059 -0.152 0.000 1.173 567 L HN 1.189 nan 8.230 nan 0.000 0.489 568 G N 2.148 110.900 108.800 -0.080 0.000 2.241 568 G HA2 -0.229 3.726 3.960 -0.009 0.000 0.244 568 G HA3 -0.229 3.726 3.960 -0.009 0.000 0.244 568 G C 0.693 175.581 174.900 -0.021 0.000 0.998 568 G CA -0.218 44.856 45.100 -0.044 0.000 0.621 568 G HN 1.036 nan 8.290 nan 0.000 0.519 569 G N 0.369 109.150 108.800 -0.031 0.000 2.238 569 G HA2 0.420 4.374 3.960 -0.009 0.000 0.234 569 G HA3 0.420 4.374 3.960 -0.009 0.000 0.234 569 G C 1.032 175.951 174.900 0.031 0.000 1.181 569 G CA 1.415 46.513 45.100 -0.003 0.000 0.871 569 G HN 1.588 nan 8.290 nan 0.000 0.490 570 T N -1.073 113.501 114.554 0.034 0.000 3.058 570 T HA 0.585 4.929 4.350 -0.009 0.000 0.278 570 T C 1.074 175.801 174.700 0.044 0.000 0.974 570 T CA 0.547 62.672 62.100 0.043 0.000 0.893 570 T CB 0.265 69.154 68.868 0.035 0.000 1.138 570 T HN 1.082 nan 8.240 nan 0.000 0.529 571 A N 2.310 125.154 122.820 0.041 0.000 2.507 571 A HA 0.483 4.798 4.320 -0.009 0.000 0.235 571 A C 0.333 177.940 177.584 0.039 0.000 1.070 571 A CA -0.096 51.968 52.037 0.045 0.000 0.768 571 A CB 0.255 19.287 19.000 0.054 0.000 1.011 571 A HN 0.265 nan 8.150 nan 0.000 0.502 572 K N 1.380 121.806 120.400 0.044 0.000 2.143 572 K HA 0.266 4.581 4.320 -0.009 0.000 0.272 572 K C -0.423 176.203 176.600 0.043 0.000 1.001 572 K CA -0.586 55.726 56.287 0.042 0.000 0.915 572 K CB 1.454 33.978 32.500 0.039 0.000 1.047 572 K HN 0.615 nan 8.250 nan 0.000 0.458 573 L N 3.566 124.816 121.223 0.045 0.000 2.313 573 L HA 0.129 4.464 4.340 -0.009 0.000 0.282 573 L C -0.379 176.522 176.870 0.053 0.000 1.092 573 L CA -0.121 54.751 54.840 0.052 0.000 0.831 573 L CB 0.810 42.904 42.059 0.059 0.000 1.159 573 L HN 0.508 nan 8.230 nan 0.000 0.442 574 Q N 3.891 123.744 119.800 0.088 0.000 2.288 574 Q HA 0.353 4.688 4.340 -0.009 0.000 0.254 574 Q C -0.760 175.267 176.000 0.046 0.000 0.932 574 Q CA 0.182 56.045 55.803 0.101 0.000 0.902 574 Q CB 1.159 30.011 28.738 0.190 0.000 1.203 574 Q HN 0.565 nan 8.270 nan 0.000 0.415 575 E N 2.882 123.002 120.200 -0.134 0.000 2.336 575 E HA 0.487 4.831 4.350 -0.009 0.000 0.267 575 E C -2.322 173.813 176.600 -0.775 0.000 0.906 575 E CA -2.126 54.034 56.400 -0.401 0.000 0.781 575 E CB 1.416 30.988 29.700 -0.212 0.000 1.261 575 E HN 0.445 nan 8.360 nan 0.000 0.436 576 P HA 0.101 nan 4.420 nan 0.000 0.271 576 P C -0.838 176.286 177.300 -0.293 0.000 1.218 576 P CA -0.187 62.432 63.100 -0.803 0.000 0.780 576 P CB 0.775 32.170 31.700 -0.509 0.000 0.901 577 A N 4.416 127.156 122.820 -0.134 0.000 2.366 577 A HA 0.438 4.752 4.320 -0.009 0.000 0.249 577 A C -1.968 175.590 177.584 -0.044 0.000 1.084 577 A CA -1.117 50.885 52.037 -0.059 0.000 0.794 577 A CB -1.489 17.507 19.000 -0.007 0.000 1.034 577 A HN 0.435 nan 8.150 nan 0.000 0.491 578 P HA 0.104 nan 4.420 nan 0.000 0.267 578 P C -0.288 177.008 177.300 -0.007 0.000 1.200 578 P CA -0.067 63.020 63.100 -0.022 0.000 0.772 578 P CB 0.367 32.057 31.700 -0.018 0.000 0.855 579 R N 3.446 123.943 120.500 -0.005 0.000 2.522 579 R HA 0.137 4.472 4.340 -0.009 0.000 0.284 579 R C -1.630 174.670 176.300 -0.001 0.000 1.032 579 R CA -0.909 55.191 56.100 0.001 0.000 1.049 579 R CB -0.520 29.777 30.300 -0.005 0.000 0.956 579 R HN 0.510 nan 8.270 nan 0.000 0.422 580 P HA 0.048 nan 4.420 nan 0.000 0.271 580 P C -0.786 176.513 177.300 -0.003 0.000 1.233 580 P CA -0.274 62.828 63.100 0.003 0.000 0.789 580 P CB 0.529 32.235 31.700 0.009 0.000 0.951 581 D N -0.233 120.166 120.400 -0.001 0.000 2.382 581 D HA 0.187 4.821 4.640 -0.009 0.000 0.240 581 D C 0.410 176.707 176.300 -0.006 0.000 1.146 581 D CA 0.349 54.346 54.000 -0.005 0.000 0.897 581 D CB 0.093 40.892 40.800 -0.001 0.000 1.197 581 D HN 0.322 nan 8.370 nan 0.000 0.432 582 T N -0.020 114.527 114.554 -0.011 0.000 2.728 582 T HA 0.401 4.746 4.350 -0.009 0.000 0.296 582 T C -2.214 172.486 174.700 -0.001 0.000 0.940 582 T CA -1.705 60.388 62.100 -0.012 0.000 1.013 582 T CB 0.678 69.529 68.868 -0.029 0.000 0.912 582 T HN 0.106 nan 8.240 nan 0.000 0.484 583 P HA 0.178 nan 4.420 nan 0.000 0.268 583 P C -0.339 176.967 177.300 0.009 0.000 1.208 583 P CA -0.459 62.651 63.100 0.016 0.000 0.777 583 P CB 0.580 32.300 31.700 0.035 0.000 0.875 584 K N 2.811 123.209 120.400 -0.004 0.000 2.350 584 K HA 0.221 4.536 4.320 -0.009 0.000 0.279 584 K C -1.674 174.886 176.600 -0.066 0.000 1.027 584 K CA -1.403 54.862 56.287 -0.036 0.000 0.969 584 K CB -0.354 32.121 32.500 -0.040 0.000 0.954 584 K HN 0.470 nan 8.250 nan 0.000 0.474 585 P HA 0.208 nan 4.420 nan 0.000 0.272 585 P C -2.462 174.739 177.300 -0.166 0.000 1.223 585 P CA -1.022 61.982 63.100 -0.160 0.000 0.784 585 P CB -0.139 31.391 31.700 -0.283 0.000 0.923 586 P HA 0.197 nan 4.420 nan 0.000 0.275 586 P C -0.465 176.807 177.300 -0.047 0.000 1.266 586 P CA -0.391 62.589 63.100 -0.199 0.000 0.793 586 P CB 0.097 31.554 31.700 -0.404 0.000 1.074 587 A N 0.824 123.598 122.820 -0.078 0.000 2.565 587 A HA 0.070 4.384 4.320 -0.009 0.000 0.237 587 A C 0.200 177.688 177.584 -0.160 0.000 1.053 587 A CA 0.038 52.034 52.037 -0.069 0.000 0.755 587 A CB -0.860 18.081 19.000 -0.098 0.000 0.980 587 A HN 0.622 nan 8.150 nan 0.000 0.506 588 L N 2.449 123.477 121.223 -0.325 0.000 2.436 588 L HA 0.378 4.712 4.340 -0.009 0.000 0.265 588 L C 0.881 177.579 176.870 -0.288 0.000 1.168 588 L CA -0.119 54.422 54.840 -0.498 0.000 0.815 588 L CB 1.228 42.767 42.059 -0.865 0.000 1.109 588 L HN 0.773 nan 8.230 nan 0.000 0.462 589 S N 2.025 117.578 115.700 -0.244 0.000 2.585 589 S HA 0.269 4.733 4.470 -0.009 0.000 0.277 589 S C 0.608 175.124 174.600 -0.141 0.000 1.241 589 S CA -0.753 57.344 58.200 -0.171 0.000 1.041 589 S CB 0.730 63.839 63.200 -0.151 0.000 0.987 589 S HN 0.772 nan 8.310 nan 0.000 0.512 590 N N 2.265 120.900 118.700 -0.109 0.000 2.398 590 N HA 0.004 4.738 4.740 -0.009 0.000 0.188 590 N C -0.492 174.977 175.510 -0.069 0.000 1.122 590 N CA 0.138 53.136 53.050 -0.086 0.000 0.866 590 N CB 0.032 38.475 38.487 -0.073 0.000 0.970 590 N HN 0.601 nan 8.380 nan 0.000 0.462 591 D N 1.630 121.989 120.400 -0.069 0.000 2.517 591 D HA 0.033 4.667 4.640 -0.009 0.000 0.220 591 D C 1.321 177.594 176.300 -0.045 0.000 1.158 591 D CA -0.079 53.889 54.000 -0.053 0.000 0.992 591 D CB 0.383 41.151 40.800 -0.053 0.000 1.058 591 D HN 0.217 nan 8.370 nan 0.000 0.516 592 T N 0.058 114.588 114.554 -0.039 0.000 2.720 592 T HA -0.204 4.140 4.350 -0.009 0.000 0.268 592 T C 1.972 176.662 174.700 -0.017 0.000 1.037 592 T CA 1.099 63.182 62.100 -0.027 0.000 1.144 592 T CB -0.217 68.636 68.868 -0.024 0.000 0.864 592 T HN 0.226 nan 8.240 nan 0.000 0.444 593 A N 1.333 124.141 122.820 -0.020 0.000 1.948 593 A HA -0.084 4.231 4.320 -0.009 0.000 0.220 593 A C 2.710 180.283 177.584 -0.019 0.000 1.177 593 A CA 2.309 54.336 52.037 -0.017 0.000 0.636 593 A CB -1.286 17.704 19.000 -0.018 0.000 0.815 593 A HN 0.583 nan 8.150 nan 0.000 0.449 594 S N -0.733 114.953 115.700 -0.024 0.000 2.371 594 S HA -0.084 4.381 4.470 -0.009 0.000 0.224 594 S C 1.925 176.518 174.600 -0.013 0.000 1.029 594 S CA 1.153 59.337 58.200 -0.027 0.000 0.978 594 S CB -0.404 62.774 63.200 -0.037 0.000 0.833 594 S HN 0.381 nan 8.310 nan 0.000 0.466 595 I N 1.922 122.493 120.570 0.001 0.000 2.127 595 I HA -0.129 4.036 4.170 -0.009 0.000 0.241 595 I C 2.643 178.794 176.117 0.057 0.000 1.075 595 I CA 1.812 63.145 61.300 0.054 0.000 1.334 595 I CB -1.751 36.276 38.000 0.045 0.000 1.040 595 I HN 0.448 nan 8.210 nan 0.000 0.405 596 E N 1.645 121.857 120.200 0.019 0.000 2.070 596 E HA -0.217 4.128 4.350 -0.009 0.000 0.197 596 E C 2.175 178.750 176.600 -0.041 0.000 1.004 596 E CA 2.089 58.485 56.400 -0.006 0.000 0.805 596 E CB -0.286 29.411 29.700 -0.005 0.000 0.744 596 E HN 0.385 nan 8.360 nan 0.000 0.451 597 A N 0.260 123.058 122.820 -0.036 0.000 1.908 597 A HA -0.083 4.232 4.320 -0.009 0.000 0.218 597 A C 2.527 180.061 177.584 -0.084 0.000 1.181 597 A CA 1.974 53.981 52.037 -0.050 0.000 0.627 597 A CB -1.477 17.496 19.000 -0.045 0.000 0.818 597 A HN 0.453 nan 8.150 nan 0.000 0.445 598 G N -0.693 108.059 108.800 -0.079 0.000 2.422 598 G HA2 0.026 3.981 3.960 -0.009 0.000 0.218 598 G HA3 0.026 3.981 3.960 -0.009 0.000 0.218 598 G C 1.732 176.475 174.900 -0.262 0.000 1.146 598 G CA 1.408 46.449 45.100 -0.098 0.000 0.769 598 G HN 0.803 nan 8.290 nan 0.000 0.547 599 A N 1.030 123.578 122.820 -0.454 0.000 1.883 599 A HA -0.042 4.273 4.320 -0.009 0.000 0.217 599 A C 2.303 179.700 177.584 -0.312 0.000 1.186 599 A CA 2.017 53.541 52.037 -0.856 0.000 0.624 599 A CB -0.384 18.281 19.000 -0.559 0.000 0.822 599 A HN 0.384 nan 8.150 nan 0.000 0.444 600 K N -0.460 119.856 120.400 -0.140 0.000 2.097 600 K HA -0.040 4.275 4.320 -0.009 0.000 0.206 600 K C 1.852 178.476 176.600 0.039 0.000 1.049 600 K CA 1.329 57.601 56.287 -0.025 0.000 0.933 600 K CB -0.366 32.130 32.500 -0.008 0.000 0.717 600 K HN 0.472 nan 8.250 nan 0.000 0.442 601 L N -0.425 120.804 121.223 0.010 0.000 2.027 601 L HA -0.191 4.144 4.340 -0.009 0.000 0.206 601 L C 2.448 179.439 176.870 0.202 0.000 1.074 601 L CA 1.249 56.143 54.840 0.091 0.000 0.745 601 L CB -0.541 41.390 42.059 -0.214 0.000 0.898 601 L HN 0.160 nan 8.230 nan 0.000 0.433 602 Y N 1.274 121.560 120.300 -0.025 0.000 2.151 602 Y HA -0.352 4.195 4.550 -0.005 0.000 0.284 602 Y C 2.324 178.276 175.900 0.086 0.000 1.166 602 Y CA 1.955 60.079 58.100 0.040 0.000 1.163 602 Y CB -0.175 38.258 38.460 -0.044 0.000 0.974 602 Y HN 0.259 nan 8.280 nan 0.000 0.511 603 D N -0.607 119.929 120.400 0.227 0.000 2.144 603 D HA -0.144 4.491 4.640 -0.009 0.000 0.199 603 D C 2.181 178.491 176.300 0.018 0.000 0.984 603 D CA 1.568 55.659 54.000 0.152 0.000 0.834 603 D CB -0.666 40.209 40.800 0.124 0.000 0.955 603 D HN 0.548 nan 8.370 nan 0.000 0.465 604 G N -1.673 107.152 108.800 0.043 0.000 2.744 604 G HA2 -0.093 3.862 3.960 -0.009 0.000 0.211 604 G HA3 -0.093 3.862 3.960 -0.009 0.000 0.211 604 G C 0.851 175.603 174.900 -0.247 0.000 1.146 604 G CA 0.086 45.123 45.100 -0.105 0.000 0.787 604 G HN 0.262 nan 8.290 nan 0.000 0.534 605 Y N -1.498 118.807 120.300 0.008 0.000 2.423 605 Y HA 0.206 4.749 4.550 -0.012 0.000 0.257 605 Y C 1.989 177.869 175.900 -0.033 0.000 1.087 605 Y CA -0.398 57.763 58.100 0.100 0.000 1.258 605 Y CB 0.509 39.141 38.460 0.286 0.000 1.237 605 Y HN 0.227 nan 8.280 nan 0.000 0.517 606 C N -1.458 117.719 119.300 -0.205 0.000 3.545 606 C HA 0.102 4.557 4.460 -0.009 0.000 0.368 606 C C 2.579 177.333 174.990 -0.393 0.000 1.400 606 C CA 0.371 59.170 59.018 -0.364 0.000 1.848 606 C CB -0.525 26.788 27.740 -0.711 0.000 2.576 606 C HN 0.508 nan 8.230 nan 0.000 0.683 607 S N 3.053 118.512 115.700 -0.402 0.000 2.370 607 S HA -0.306 4.159 4.470 -0.009 0.000 0.226 607 S C 1.889 176.551 174.600 0.104 0.000 1.033 607 S CA 1.982 60.183 58.200 0.001 0.000 1.011 607 S CB -0.733 62.591 63.200 0.207 0.000 0.852 607 S HN 0.797 nan 8.310 nan 0.000 0.457 608 Q N 0.455 120.087 119.800 -0.280 0.000 2.291 608 Q HA -0.071 4.264 4.340 -0.009 0.000 0.206 608 Q C 1.856 177.798 176.000 -0.098 0.000 0.976 608 Q CA 1.697 57.256 55.803 -0.407 0.000 0.875 608 Q CB -0.893 27.249 28.738 -0.993 0.000 0.927 608 Q HN 0.710 nan 8.270 nan 0.000 0.450 609 C N -0.535 118.704 119.300 -0.102 0.000 2.628 609 C HA 0.224 4.679 4.460 -0.009 0.000 0.393 609 C C 1.921 176.784 174.990 -0.212 0.000 1.328 609 C CA -0.082 58.835 59.018 -0.168 0.000 2.079 609 C CB -0.301 27.279 27.740 -0.267 0.000 2.663 609 C HN 0.554 nan 8.230 nan 0.000 0.557 610 H N 0.848 119.975 119.070 0.096 0.000 2.551 610 H HA 0.326 4.876 4.556 -0.010 0.000 0.271 610 H C 1.150 176.608 175.328 0.217 0.000 0.984 610 H CA 1.247 57.391 56.048 0.161 0.000 1.164 610 H CB 0.114 30.012 29.762 0.227 0.000 1.437 610 H HN 0.571 nan 8.280 nan 0.000 0.550 611 G N 1.247 110.226 108.800 0.299 0.000 2.788 611 G HA2 -0.189 3.766 3.960 -0.009 0.000 0.686 611 G HA3 -0.189 3.766 3.960 -0.009 0.000 0.686 611 G C -0.306 174.785 174.900 0.318 0.000 1.147 611 G CA -0.653 44.597 45.100 0.251 0.000 0.755 611 G HN 0.209 nan 8.290 nan 0.000 0.634 612 I N 3.184 123.835 120.570 0.136 0.000 2.826 612 I HA 0.002 4.167 4.170 -0.009 0.000 0.295 612 I C 1.361 177.536 176.117 0.096 0.000 1.213 612 I CA 0.379 61.686 61.300 0.012 0.000 1.436 612 I CB 0.192 38.019 38.000 -0.289 0.000 1.348 612 I HN 0.788 nan 8.210 nan 0.000 0.570 613 H N 4.202 123.417 119.070 0.241 0.000 2.820 613 H HA -0.244 4.325 4.556 0.021 0.000 0.295 613 H C 1.222 176.550 175.328 -0.000 0.000 1.187 613 H CA 0.648 56.784 56.048 0.145 0.000 1.144 613 H CB -1.550 28.299 29.762 0.145 0.000 1.354 613 H HN 0.939 nan 8.280 nan 0.000 0.395 614 A N -2.041 120.775 122.820 -0.006 0.000 2.979 614 A HA -0.244 4.071 4.320 -0.009 0.000 0.260 614 A C 0.717 178.301 177.584 0.001 0.000 1.282 614 A CA 1.019 53.000 52.037 -0.093 0.000 0.971 614 A CB -1.828 16.961 19.000 -0.352 0.000 1.124 614 A HN 0.398 nan 8.150 nan 0.000 0.826 615 V N 1.762 121.696 119.914 0.034 0.000 2.320 615 V HA 0.488 4.602 4.120 -0.009 0.000 0.265 615 V C 0.934 176.986 176.094 -0.070 0.000 1.048 615 V CA 0.397 62.636 62.300 -0.102 0.000 0.865 615 V CB 0.977 32.732 31.823 -0.113 0.000 1.043 615 V HN 0.824 nan 8.190 nan 0.000 0.474 616 S N 4.095 119.750 115.700 -0.074 0.000 2.585 616 S HA 0.349 4.813 4.470 -0.009 0.000 0.273 616 S C 1.434 175.977 174.600 -0.096 0.000 1.339 616 S CA 0.177 58.363 58.200 -0.023 0.000 1.028 616 S CB 1.369 64.591 63.200 0.036 0.000 0.906 616 S HN 0.921 nan 8.310 nan 0.000 0.528 617 G N 0.863 109.620 108.800 -0.071 0.000 2.920 617 G HA2 0.391 4.345 3.960 -0.009 0.000 0.208 617 G HA3 0.391 4.345 3.960 -0.009 0.000 0.208 617 G C 1.051 175.950 174.900 -0.001 0.000 1.159 617 G CA 0.238 45.290 45.100 -0.081 0.000 0.784 617 G HN 1.780 nan 8.290 nan 0.000 0.535 618 G N -1.277 107.519 108.800 -0.007 0.000 2.176 618 G HA2 -0.317 3.637 3.960 -0.009 0.000 0.253 618 G HA3 -0.317 3.637 3.960 -0.009 0.000 0.253 618 G C 1.026 175.971 174.900 0.075 0.000 0.979 618 G CA 0.531 45.651 45.100 0.033 0.000 0.641 618 G HN 0.461 nan 8.290 nan 0.000 0.530 619 V N -0.482 119.462 119.914 0.051 0.000 2.492 619 V HA 0.395 4.510 4.120 -0.009 0.000 0.241 619 V C 1.343 177.463 176.094 0.044 0.000 1.041 619 V CA 1.174 63.506 62.300 0.053 0.000 1.057 619 V CB -0.043 31.765 31.823 -0.024 0.000 0.711 619 V HN 0.234 nan 8.190 nan 0.000 0.468 620 L N -0.073 121.165 121.223 0.026 0.000 2.352 620 L HA 0.531 4.866 4.340 -0.009 0.000 0.269 620 L C -2.398 174.546 176.870 0.122 0.000 1.034 620 L CA -2.483 52.383 54.840 0.042 0.000 0.806 620 L CB 0.287 42.312 42.059 -0.056 0.000 1.244 620 L HN 0.005 nan 8.230 nan 0.000 0.447 621 P HA -0.052 nan 4.420 nan 0.000 0.264 621 P C -0.898 176.541 177.300 0.232 0.000 1.179 621 P CA 0.160 63.379 63.100 0.198 0.000 0.763 621 P CB 0.335 32.163 31.700 0.212 0.000 0.806 622 D N 2.969 123.419 120.400 0.083 0.000 2.317 622 D HA 0.088 4.723 4.640 -0.009 0.000 0.234 622 D C 1.002 177.288 176.300 -0.024 0.000 1.112 622 D CA -0.252 53.766 54.000 0.029 0.000 0.840 622 D CB 0.788 41.559 40.800 -0.049 0.000 1.078 622 D HN 0.290 nan 8.370 nan 0.000 0.486 623 L N 3.503 124.696 121.223 -0.050 0.000 2.622 623 L HA 0.002 4.336 4.340 -0.009 0.000 0.233 623 L C 1.992 178.833 176.870 -0.049 0.000 1.156 623 L CA 0.485 55.278 54.840 -0.078 0.000 0.866 623 L CB -0.051 41.972 42.059 -0.059 0.000 0.980 623 L HN 0.212 nan 8.230 nan 0.000 0.448 624 R N 0.059 120.522 120.500 -0.062 0.000 2.312 624 R HA 0.052 4.387 4.340 -0.009 0.000 0.205 624 R C 0.738 177.021 176.300 -0.028 0.000 0.904 624 R CA 0.229 56.295 56.100 -0.056 0.000 1.052 624 R CB 0.257 30.496 30.300 -0.101 0.000 1.014 624 R HN 0.242 nan 8.270 nan 0.000 0.503 625 K N 0.894 121.274 120.400 -0.033 0.000 2.726 625 K HA 0.248 4.563 4.320 -0.009 0.000 0.209 625 K C -0.517 176.081 176.600 -0.004 0.000 1.082 625 K CA -0.167 56.110 56.287 -0.017 0.000 1.081 625 K CB 0.761 33.239 32.500 -0.037 0.000 0.830 625 K HN -0.018 nan 8.250 nan 0.000 0.470 626 L N 2.298 123.512 121.223 -0.016 0.000 2.416 626 L HA 0.065 4.400 4.340 -0.009 0.000 0.272 626 L C 1.128 178.021 176.870 0.039 0.000 1.161 626 L CA -0.114 54.675 54.840 -0.085 0.000 0.845 626 L CB 0.415 42.232 42.059 -0.404 0.000 1.119 626 L HN 0.285 nan 8.230 nan 0.000 0.464 627 T N -0.150 114.427 114.554 0.038 0.000 2.813 627 T HA 0.164 4.509 4.350 -0.009 0.000 0.297 627 T C -1.829 172.980 174.700 0.182 0.000 1.036 627 T CA -1.541 60.613 62.100 0.091 0.000 1.044 627 T CB 0.959 69.859 68.868 0.053 0.000 0.993 627 T HN 0.365 nan 8.240 nan 0.000 0.535 628 P HA -0.088 nan 4.420 nan 0.000 0.218 628 P C 1.438 178.834 177.300 0.160 0.000 1.148 628 P CA 1.065 64.269 63.100 0.174 0.000 0.822 628 P CB 0.076 31.823 31.700 0.078 0.000 0.784 629 E N -0.055 120.208 120.200 0.105 0.000 2.106 629 E HA -0.205 4.139 4.350 -0.009 0.000 0.192 629 E C 1.643 178.293 176.600 0.083 0.000 0.984 629 E CA 1.066 57.514 56.400 0.081 0.000 0.806 629 E CB -0.130 29.601 29.700 0.052 0.000 0.750 629 E HN -0.020 nan 8.360 nan 0.000 0.458 630 K N 0.175 120.614 120.400 0.065 0.000 2.097 630 K HA -0.116 4.199 4.320 -0.009 0.000 0.205 630 K C 2.074 178.711 176.600 0.062 0.000 1.050 630 K CA 1.013 57.314 56.287 0.023 0.000 0.938 630 K CB -0.511 31.964 32.500 -0.041 0.000 0.718 630 K HN 0.397 nan 8.250 nan 0.000 0.442 631 H N 1.463 120.616 119.070 0.137 0.000 2.387 631 H HA -0.061 4.488 4.556 -0.011 0.000 0.299 631 H C 2.052 177.498 175.328 0.195 0.000 1.090 631 H CA 1.278 57.454 56.048 0.213 0.000 1.332 631 H CB 0.288 30.165 29.762 0.192 0.000 1.386 631 H HN 0.369 nan 8.280 nan 0.000 0.516 632 Q N 0.207 120.150 119.800 0.239 0.000 2.124 632 Q HA -0.088 4.246 4.340 -0.009 0.000 0.202 632 Q C 1.600 177.672 176.000 0.120 0.000 0.977 632 Q CA 1.187 57.082 55.803 0.154 0.000 0.850 632 Q CB -0.004 28.794 28.738 0.100 0.000 0.901 632 Q HN 0.528 nan 8.270 nan 0.000 0.429 633 M N -1.950 117.709 119.600 0.098 0.000 2.756 633 M HA 0.265 4.739 4.480 -0.009 0.000 0.320 633 M C 0.437 176.753 176.300 0.026 0.000 1.245 633 M CA -0.176 55.155 55.300 0.052 0.000 0.972 633 M CB 0.019 32.636 32.600 0.028 0.000 1.327 633 M HN -0.048 nan 8.290 nan 0.000 0.505 634 F N 1.541 121.412 119.950 -0.131 0.000 2.186 634 F HA -0.137 4.384 4.527 -0.009 0.000 0.299 634 F C 1.688 177.355 175.800 -0.221 0.000 1.090 634 F CA 1.413 59.257 58.000 -0.260 0.000 1.307 634 F CB 0.202 38.846 39.000 -0.593 0.000 1.019 634 F HN 0.361 nan 8.300 nan 0.000 0.489 635 L N 0.347 121.539 121.223 -0.053 0.000 2.044 635 L HA 0.127 4.462 4.340 -0.009 0.000 0.205 635 L C 2.464 179.177 176.870 -0.261 0.000 1.075 635 L CA 2.161 56.853 54.840 -0.247 0.000 0.747 635 L CB -1.558 40.369 42.059 -0.219 0.000 0.903 635 L HN 0.143 nan 8.230 nan 0.000 0.435 636 G N -0.294 108.441 108.800 -0.109 0.000 2.432 636 G HA2 -0.227 3.728 3.960 -0.009 0.000 0.219 636 G HA3 -0.227 3.728 3.960 -0.009 0.000 0.219 636 G C 1.617 176.516 174.900 -0.002 0.000 1.135 636 G CA 1.193 46.281 45.100 -0.019 0.000 0.767 636 G HN 0.472 nan 8.290 nan 0.000 0.550 637 I N 0.148 120.669 120.570 -0.082 0.000 2.233 637 I HA -0.046 4.118 4.170 -0.009 0.000 0.243 637 I C 2.489 178.579 176.117 -0.044 0.000 1.093 637 I CA 0.336 61.587 61.300 -0.081 0.000 1.380 637 I CB -0.147 37.751 38.000 -0.170 0.000 1.067 637 I HN 0.038 nan 8.210 nan 0.000 0.413 638 L N -0.050 121.070 121.223 -0.172 0.000 2.191 638 L HA -0.159 4.175 4.340 -0.009 0.000 0.212 638 L C 1.538 178.660 176.870 0.420 0.000 1.103 638 L CA 1.787 56.626 54.840 -0.002 0.000 0.769 638 L CB -0.746 41.173 42.059 -0.234 0.000 0.908 638 L HN 0.214 nan 8.230 nan 0.000 0.438 639 F N -0.173 119.801 119.950 0.040 0.000 2.798 639 F HA 0.359 4.880 4.527 -0.010 0.000 0.291 639 F C 1.601 177.431 175.800 0.050 0.000 1.174 639 F CA 0.059 58.096 58.000 0.061 0.000 1.392 639 F CB -0.432 38.594 39.000 0.044 0.000 0.966 639 F HN 0.212 nan 8.300 nan 0.000 0.509 640 G N -0.466 108.464 108.800 0.218 0.000 2.195 640 G HA2 -0.251 3.703 3.960 -0.009 0.000 0.224 640 G HA3 -0.251 3.703 3.960 -0.009 0.000 0.224 640 G C 1.538 176.489 174.900 0.085 0.000 0.990 640 G CA 0.009 45.184 45.100 0.125 0.000 0.639 640 G HN 0.610 nan 8.290 nan 0.000 0.514 641 G N -0.383 108.466 108.800 0.082 0.000 2.535 641 G HA2 0.089 4.044 3.960 -0.009 0.000 0.218 641 G HA3 0.089 4.044 3.960 -0.009 0.000 0.218 641 G C 1.333 176.246 174.900 0.022 0.000 1.122 641 G CA 1.160 46.286 45.100 0.045 0.000 0.769 641 G HN 0.438 nan 8.290 nan 0.000 0.549 642 R N -0.251 120.265 120.500 0.026 0.000 2.596 642 R HA 0.256 4.590 4.340 -0.009 0.000 0.369 642 R C 1.813 178.109 176.300 -0.007 0.000 1.042 642 R CA -0.188 55.919 56.100 0.012 0.000 1.120 642 R CB 0.041 30.358 30.300 0.027 0.000 1.353 642 R HN 0.252 nan 8.270 nan 0.000 0.564 643 V N 1.767 121.663 119.914 -0.030 0.000 2.324 643 V HA -0.190 3.924 4.120 -0.009 0.000 0.250 643 V C -0.810 175.183 176.094 -0.168 0.000 1.060 643 V CA 2.050 64.288 62.300 -0.104 0.000 1.042 643 V CB -0.973 30.743 31.823 -0.178 0.000 0.650 643 V HN 0.164 nan 8.190 nan 0.000 0.450 644 P HA -0.121 nan 4.420 nan 0.000 0.222 644 P C 0.772 177.973 177.300 -0.165 0.000 1.142 644 P CA 1.409 64.402 63.100 -0.178 0.000 0.788 644 P CB -0.072 31.555 31.700 -0.121 0.000 0.767 645 D N -2.414 117.928 120.400 -0.096 0.000 2.368 645 D HA 0.181 4.816 4.640 -0.009 0.000 0.218 645 D C 1.474 177.776 176.300 0.004 0.000 1.112 645 D CA 0.523 54.495 54.000 -0.047 0.000 0.834 645 D CB 0.070 40.874 40.800 0.006 0.000 0.953 645 D HN 0.107 nan 8.370 nan 0.000 0.505 646 G N 1.640 110.420 108.800 -0.034 0.000 2.176 646 G HA2 -0.299 3.656 3.960 -0.009 0.000 0.253 646 G HA3 -0.299 3.656 3.960 -0.009 0.000 0.253 646 G C 0.333 175.293 174.900 0.100 0.000 0.979 646 G CA 0.225 45.379 45.100 0.090 0.000 0.641 646 G HN 0.245 nan 8.290 nan 0.000 0.530 647 M N 3.330 122.978 119.600 0.080 0.000 2.319 647 M HA 0.470 4.944 4.480 -0.009 0.000 0.343 647 M C -1.650 174.730 176.300 0.134 0.000 1.364 647 M CA -3.459 51.925 55.300 0.141 0.000 1.292 647 M CB 0.359 33.042 32.600 0.139 0.000 1.432 647 M HN 0.089 nan 8.290 nan 0.000 0.448 648 P HA -0.003 nan 4.420 nan 0.000 0.269 648 P C -0.660 176.660 177.300 0.032 0.000 1.211 648 P CA 0.000 63.105 63.100 0.007 0.000 0.781 648 P CB 0.488 32.115 31.700 -0.123 0.000 0.877 649 S N 0.481 116.145 115.700 -0.060 0.000 2.537 649 S HA 0.388 4.853 4.470 -0.009 0.000 0.275 649 S C -0.096 174.392 174.600 -0.188 0.000 1.272 649 S CA -0.547 57.665 58.200 0.021 0.000 1.050 649 S CB -0.500 62.714 63.200 0.023 0.000 0.961 649 S HN 0.259 nan 8.310 nan 0.000 0.496 650 F N 2.828 122.787 119.950 0.015 0.000 2.698 650 F HA 0.400 4.923 4.527 -0.007 0.000 0.304 650 F C 1.808 177.379 175.800 -0.382 0.000 1.108 650 F CA -0.126 57.713 58.000 -0.268 0.000 1.263 650 F CB -0.304 38.495 39.000 -0.336 0.000 1.013 650 F HN 0.733 nan 8.300 nan 0.000 0.532 651 A N -0.162 122.415 122.820 -0.405 0.000 1.978 651 A HA -0.183 4.131 4.320 -0.009 0.000 0.220 651 A C 1.804 179.042 177.584 -0.577 0.000 1.170 651 A CA 2.073 53.474 52.037 -1.060 0.000 0.636 651 A CB -0.386 18.128 19.000 -0.811 0.000 0.810 651 A HN 0.210 nan 8.150 nan 0.000 0.448 652 D N -0.937 119.264 120.400 -0.332 0.000 2.347 652 D HA 0.249 4.883 4.640 -0.009 0.000 0.213 652 D C 1.543 177.702 176.300 -0.234 0.000 0.985 652 D CA 1.050 54.931 54.000 -0.198 0.000 0.879 652 D CB 0.203 40.981 40.800 -0.036 0.000 0.919 652 D HN 0.466 nan 8.370 nan 0.000 0.526 653 A N -0.875 121.663 122.820 -0.470 0.000 2.211 653 A HA 0.277 4.591 4.320 -0.009 0.000 0.208 653 A C 0.496 177.879 177.584 -0.334 0.000 1.250 653 A CA -0.188 51.498 52.037 -0.584 0.000 0.935 653 A CB 0.471 18.689 19.000 -1.305 0.000 0.982 653 A HN 0.075 nan 8.150 nan 0.000 0.490 654 F N 0.400 120.264 119.950 -0.143 0.000 2.561 654 F HA 0.476 4.999 4.527 -0.007 0.000 0.321 654 F C 0.708 176.578 175.800 0.118 0.000 1.065 654 F CA -0.871 57.111 58.000 -0.030 0.000 0.934 654 F CB 2.129 41.141 39.000 0.020 0.000 1.215 654 F HN 0.037 nan 8.300 nan 0.000 0.471 655 T N -1.590 113.148 114.554 0.305 0.000 2.927 655 T HA 0.305 4.649 4.350 -0.009 0.000 0.281 655 T C -2.277 172.562 174.700 0.232 0.000 0.998 655 T CA -2.056 60.188 62.100 0.239 0.000 1.019 655 T CB 1.840 70.781 68.868 0.122 0.000 1.061 655 T HN 0.194 nan 8.240 nan 0.000 0.518 656 P HA -0.098 nan 4.420 nan 0.000 0.216 656 P C 1.454 178.762 177.300 0.014 0.000 1.150 656 P CA 0.973 64.102 63.100 0.047 0.000 0.837 656 P CB 0.124 31.847 31.700 0.038 0.000 0.786 657 E N -0.175 120.039 120.200 0.022 0.000 2.077 657 E HA -0.253 4.091 4.350 -0.009 0.000 0.193 657 E C 2.000 178.578 176.600 -0.037 0.000 0.989 657 E CA 1.127 57.524 56.400 -0.005 0.000 0.800 657 E CB -0.237 29.462 29.700 -0.002 0.000 0.746 657 E HN 0.288 nan 8.360 nan 0.000 0.452 658 Q N -0.109 119.658 119.800 -0.056 0.000 2.084 658 Q HA -0.147 4.187 4.340 -0.009 0.000 0.202 658 Q C 2.349 178.210 176.000 -0.232 0.000 0.978 658 Q CA 1.604 57.298 55.803 -0.182 0.000 0.844 658 Q CB 0.073 28.654 28.738 -0.260 0.000 0.898 658 Q HN 0.227 nan 8.270 nan 0.000 0.426 659 V N 1.219 121.064 119.914 -0.115 0.000 2.343 659 V HA -0.267 3.847 4.120 -0.009 0.000 0.247 659 V C 1.802 177.951 176.094 0.092 0.000 1.051 659 V CA 2.136 64.432 62.300 -0.007 0.000 1.036 659 V CB -0.540 31.284 31.823 0.002 0.000 0.654 659 V HN 0.406 nan 8.190 nan 0.000 0.451 660 D N -0.704 119.714 120.400 0.031 0.000 2.178 660 D HA -0.184 4.451 4.640 -0.009 0.000 0.202 660 D C 2.237 178.532 176.300 -0.008 0.000 0.974 660 D CA 1.180 55.198 54.000 0.029 0.000 0.841 660 D CB -0.029 40.774 40.800 0.004 0.000 0.953 660 D HN 0.497 nan 8.370 nan 0.000 0.478 661 Q N -0.394 119.384 119.800 -0.037 0.000 2.079 661 Q HA -0.079 4.255 4.340 -0.009 0.000 0.200 661 Q C 2.348 178.348 176.000 0.001 0.000 0.974 661 Q CA 1.037 56.815 55.803 -0.042 0.000 0.840 661 Q CB 0.025 28.715 28.738 -0.079 0.000 0.898 661 Q HN 0.441 nan 8.270 nan 0.000 0.430 662 I N -0.432 120.139 120.570 0.002 0.000 2.226 662 I HA -0.319 3.846 4.170 -0.009 0.000 0.245 662 I C 2.345 178.557 176.117 0.158 0.000 1.100 662 I CA 1.338 62.709 61.300 0.118 0.000 1.374 662 I CB -0.471 37.608 38.000 0.132 0.000 1.057 662 I HN 0.356 nan 8.210 nan 0.000 0.413 663 H N 0.711 119.667 119.070 -0.191 0.000 2.319 663 H HA -0.219 4.331 4.556 -0.010 0.000 0.297 663 H C 2.320 177.485 175.328 -0.272 0.000 1.097 663 H CA 1.227 56.918 56.048 -0.595 0.000 1.285 663 H CB 0.326 29.555 29.762 -0.889 0.000 1.368 663 H HN 0.276 nan 8.280 nan 0.000 0.495 664 Q N -0.047 119.696 119.800 -0.095 0.000 2.124 664 Q HA -0.196 4.138 4.340 -0.009 0.000 0.202 664 Q C 2.108 178.078 176.000 -0.051 0.000 0.977 664 Q CA 1.392 57.118 55.803 -0.128 0.000 0.850 664 Q CB -0.815 27.867 28.738 -0.093 0.000 0.901 664 Q HN 0.655 nan 8.270 nan 0.000 0.429 665 Y N 1.122 121.373 120.300 -0.083 0.000 2.145 665 Y HA -0.149 4.387 4.550 -0.024 0.000 0.286 665 Y C 1.984 177.844 175.900 -0.066 0.000 1.145 665 Y CA 1.211 59.271 58.100 -0.067 0.000 1.148 665 Y CB -0.361 38.073 38.460 -0.043 0.000 0.981 665 Y HN 0.002 nan 8.280 nan 0.000 0.507 666 L N -0.262 120.870 121.223 -0.152 0.000 2.083 666 L HA -0.222 4.113 4.340 -0.009 0.000 0.209 666 L C 2.448 179.225 176.870 -0.154 0.000 1.083 666 L CA 1.424 56.134 54.840 -0.217 0.000 0.752 666 L CB -0.558 41.517 42.059 0.026 0.000 0.899 666 L HN 0.291 nan 8.230 nan 0.000 0.433 667 I N -0.299 120.214 120.570 -0.096 0.000 2.315 667 I HA -0.252 3.912 4.170 -0.009 0.000 0.248 667 I C 2.759 178.866 176.117 -0.016 0.000 1.117 667 I CA 0.968 62.237 61.300 -0.051 0.000 1.404 667 I CB -0.339 37.559 38.000 -0.170 0.000 1.071 667 I HN 0.243 nan 8.210 nan 0.000 0.419 668 K N 1.278 121.593 120.400 -0.142 0.000 2.057 668 K HA -0.162 4.153 4.320 -0.009 0.000 0.207 668 K C 2.160 178.683 176.600 -0.128 0.000 1.049 668 K CA 1.356 57.553 56.287 -0.149 0.000 0.931 668 K CB -0.078 32.324 32.500 -0.163 0.000 0.714 668 K HN 0.138 nan 8.250 nan 0.000 0.440 669 R N 0.296 120.621 120.500 -0.292 0.000 2.115 669 R HA -0.013 4.322 4.340 -0.009 0.000 0.230 669 R C 2.209 178.448 176.300 -0.102 0.000 1.111 669 R CA 1.079 57.014 56.100 -0.275 0.000 0.976 669 R CB -0.734 29.254 30.300 -0.519 0.000 0.870 669 R HN 0.302 nan 8.270 nan 0.000 0.445 670 A N 0.166 122.950 122.820 -0.061 0.000 1.930 670 A HA -0.162 4.153 4.320 -0.009 0.000 0.217 670 A C 1.706 179.283 177.584 -0.011 0.000 1.175 670 A CA 1.390 53.412 52.037 -0.024 0.000 0.627 670 A CB -0.516 18.480 19.000 -0.008 0.000 0.815 670 A HN 0.319 nan 8.150 nan 0.000 0.443 671 H N 0.068 119.107 119.070 -0.052 0.000 2.395 671 H HA -0.035 4.514 4.556 -0.011 0.000 0.299 671 H C 1.520 176.871 175.328 0.037 0.000 1.070 671 H CA 1.423 57.455 56.048 -0.026 0.000 1.356 671 H CB 0.005 29.719 29.762 -0.081 0.000 1.401 671 H HN 0.428 nan 8.280 nan 0.000 0.524 672 D N 0.405 120.880 120.400 0.126 0.000 2.117 672 D HA -0.152 4.483 4.640 -0.009 0.000 0.197 672 D C 2.317 178.709 176.300 0.154 0.000 0.987 672 D CA 0.496 54.560 54.000 0.106 0.000 0.829 672 D CB -0.350 40.485 40.800 0.059 0.000 0.961 672 D HN 0.292 nan 8.370 nan 0.000 0.460 673 L N 0.434 121.747 121.223 0.150 0.000 2.013 673 L HA -0.279 4.056 4.340 -0.009 0.000 0.212 673 L C 2.455 179.435 176.870 0.183 0.000 1.073 673 L CA 1.727 56.687 54.840 0.200 0.000 0.753 673 L CB -0.298 41.797 42.059 0.060 0.000 0.890 673 L HN 0.141 nan 8.230 nan 0.000 0.432 674 H N -0.662 118.428 119.070 0.033 0.000 2.290 674 H HA -0.224 4.325 4.556 -0.012 0.000 0.298 674 H C 2.369 177.719 175.328 0.036 0.000 1.087 674 H CA 2.073 58.126 56.048 0.007 0.000 1.291 674 H CB 0.128 29.851 29.762 -0.065 0.000 1.369 674 H HN 0.316 nan 8.280 nan 0.000 0.492 675 Q N 0.513 120.449 119.800 0.227 0.000 2.152 675 Q HA -0.152 4.183 4.340 -0.009 0.000 0.206 675 Q C 1.362 177.395 176.000 0.055 0.000 0.985 675 Q CA 1.692 57.581 55.803 0.144 0.000 0.863 675 Q CB -0.080 28.726 28.738 0.113 0.000 0.904 675 Q HN 0.707 nan 8.270 nan 0.000 0.422 676 E N -0.916 119.325 120.200 0.069 0.000 3.365 676 E HA 0.307 4.652 4.350 -0.009 0.000 0.512 676 E C 0.251 176.885 176.600 0.056 0.000 0.257 676 E CA 0.246 56.660 56.400 0.024 0.000 2.955 676 E CB -0.064 29.630 29.700 -0.010 0.000 2.314 676 E HN 0.294 nan 8.360 nan 0.000 0.394 677 G N 1.307 110.222 108.800 0.191 0.000 2.502 677 G HA2 -0.234 3.721 3.960 -0.009 0.000 0.273 677 G HA3 -0.234 3.721 3.960 -0.009 0.000 0.273 677 G C -0.045 174.911 174.900 0.094 0.000 1.021 677 G CA 0.653 45.882 45.100 0.215 0.000 1.333 677 G HN 0.516 nan 8.290 nan 0.000 0.508 678 D N -1.311 119.153 120.400 0.107 0.000 2.465 678 D HA -0.155 4.480 4.640 -0.009 0.000 0.757 678 D C 1.900 178.234 176.300 0.057 0.000 0.335 678 D CA 0.985 55.024 54.000 0.064 0.000 1.248 678 D CB -0.750 40.060 40.800 0.017 0.000 1.129 678 D HN 0.391 nan 8.370 nan 0.000 0.330 679 T N -0.191 114.352 114.554 -0.019 0.000 2.821 679 T HA -0.099 4.245 4.350 -0.009 0.000 0.267 679 T C 1.603 176.322 174.700 0.032 0.000 1.046 679 T CA 1.496 63.540 62.100 -0.094 0.000 1.139 679 T CB -0.391 68.313 68.868 -0.273 0.000 0.871 679 T HN 0.284 nan 8.240 nan 0.000 0.454 680 W N 1.589 122.993 121.300 0.173 0.000 2.388 680 W HA 0.084 4.737 4.660 -0.011 0.000 0.294 680 W C 2.459 179.103 176.519 0.209 0.000 1.212 680 W CA 0.156 57.596 57.345 0.158 0.000 1.271 680 W CB -0.061 29.380 29.460 -0.032 0.000 1.126 680 W HN 0.113 nan 8.180 nan 0.000 0.535 681 K N 0.553 121.155 120.400 0.336 0.000 2.280 681 K HA -0.200 4.114 4.320 -0.009 0.000 0.202 681 K C 1.599 178.327 176.600 0.214 0.000 1.047 681 K CA 1.335 57.757 56.287 0.224 0.000 0.942 681 K CB -0.251 32.328 32.500 0.133 0.000 0.739 681 K HN 0.396 nan 8.250 nan 0.000 0.457 682 Q N -0.734 119.196 119.800 0.217 0.000 2.228 682 Q HA 0.045 4.380 4.340 -0.009 0.000 0.211 682 Q C 0.661 176.727 176.000 0.110 0.000 0.890 682 Q CA 0.074 55.949 55.803 0.120 0.000 0.953 682 Q CB 0.089 28.841 28.738 0.024 0.000 1.053 682 Q HN 0.128 nan 8.270 nan 0.000 0.471 683 F N 1.442 121.447 119.950 0.091 0.000 2.387 683 F HA 0.044 4.561 4.527 -0.016 0.000 0.294 683 F C 1.301 177.152 175.800 0.086 0.000 1.093 683 F CA 0.454 58.517 58.000 0.106 0.000 1.420 683 F CB 0.581 39.687 39.000 0.176 0.000 1.086 683 F HN 0.186 nan 8.300 nan 0.000 0.531 684 S N 0.000 115.843 115.700 0.238 0.000 2.498 684 S HA 0.000 4.465 4.470 -0.009 0.000 0.327 684 S CA 0.000 58.284 58.200 0.140 0.000 1.107 684 S CB 0.000 63.273 63.200 0.122 0.000 0.593 684 S HN 0.000 nan 8.310 nan 0.000 0.517