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 3nm3_1_A DATA FIRST_RESID 2 DATA SEQUENCE KFSKEQFDYS LYLVTDSGMI PEGKTLYGQV EAGLQNGVTL VQIREKDADT DATA SEQUENCE KFFIEEALQI KELCHAHNVP LIINDRIDVA MAIGADGIHV GQDDMPIPMI DATA SEQUENCE RKLVGPDMVI GWSVGFPEEV DELSKMGPDM VDYIGVGTLF PTLTKKNXXX DATA SEQUENCE XPMGTAGAIR VLDALERNNA HWCRTVGIGG LHPDNIERVL YQCVSSNGKR DATA SEQUENCE SLDGICVVSD IIASLDAAKS TKILRGLIDK TDYKFVNIGL STKNSLTTTD DATA SEQUENCE EIQSIISNTL KARPLVQHIT NKVHQNFGAN VTLALGSSPI MSEIQSEVND DATA SEQUENCE LAAIPHATLL LNTGSVAPPE MLKAAIRAYN DVKRPIVFDP VGXXATETRL DATA SEQUENCE LLNNKLLTFG QFSCIKGNSS EILGLAELXX XXXXXXXXXX XXSNELLIQA DATA SEQUENCE TKIVAFKYKT VAVCTGEFDF IADGTIEGKY SLSKGTNGTS VEDIPCVAVE DATA SEQUENCE AGPIXXXXXX XXXGCSLGST IACMIGGQPS EGNLFHAVVA GVMLYKAAGK DATA SEQUENCE IASEKCNGSG SFQVELIDAL YRLTRENTPV TWAPKLTHT 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.283 176.600 -0.529 0.000 0.988 2 K CA 0.000 56.105 56.287 -0.303 0.000 0.838 2 K CB 0.000 32.433 32.500 -0.112 0.000 1.064 3 F N 0.322 120.219 119.950 -0.088 0.000 2.594 3 F HA 0.547 5.075 4.527 0.003 0.000 0.335 3 F C 0.512 176.329 175.800 0.029 0.000 1.058 3 F CA -0.743 57.191 58.000 -0.111 0.000 0.981 3 F CB 2.159 40.966 39.000 -0.322 0.000 1.289 3 F HN 0.322 nan 8.300 nan 0.000 0.490 4 S N 0.157 116.011 115.700 0.256 0.000 2.501 4 S HA 0.288 4.759 4.470 0.003 0.000 0.301 4 S C 0.826 175.631 174.600 0.341 0.000 1.096 4 S CA -0.695 57.644 58.200 0.232 0.000 1.063 4 S CB 1.229 64.510 63.200 0.134 0.000 1.042 4 S HN 0.665 nan 8.310 nan 0.000 0.494 5 K N 1.822 122.398 120.400 0.293 0.000 2.207 5 K HA -0.215 4.107 4.320 0.003 0.000 0.208 5 K C 0.678 177.450 176.600 0.287 0.000 1.046 5 K CA 2.047 58.487 56.287 0.255 0.000 0.929 5 K CB -0.073 32.504 32.500 0.128 0.000 0.720 5 K HN 0.571 nan 8.250 nan 0.000 0.463 6 E N -0.200 120.138 120.200 0.230 0.000 2.474 6 E HA 0.005 4.356 4.350 0.003 0.000 0.195 6 E C 1.012 177.699 176.600 0.145 0.000 1.039 6 E CA 0.172 56.678 56.400 0.177 0.000 0.881 6 E CB 0.489 30.267 29.700 0.129 0.000 0.970 6 E HN 0.259 nan 8.360 nan 0.000 0.486 7 Q N -0.501 119.395 119.800 0.160 0.000 2.392 7 Q HA 0.130 4.472 4.340 0.003 0.000 0.203 7 Q C -0.387 175.539 176.000 -0.123 0.000 0.917 7 Q CA -0.097 55.733 55.803 0.045 0.000 0.939 7 Q CB 0.261 29.056 28.738 0.096 0.000 1.063 7 Q HN 0.220 nan 8.270 nan 0.000 0.516 8 F N 1.945 121.758 119.950 -0.228 0.000 2.494 8 F HA 0.011 4.539 4.527 0.003 0.000 0.369 8 F C 0.481 175.938 175.800 -0.571 0.000 1.098 8 F CA -0.286 57.408 58.000 -0.511 0.000 1.154 8 F CB 0.414 39.019 39.000 -0.658 0.000 1.103 8 F HN -0.146 nan 8.300 nan 0.000 0.549 9 D N 4.005 124.157 120.400 -0.413 0.000 2.428 9 D HA 0.085 4.726 4.640 0.003 0.000 0.221 9 D C 0.065 176.175 176.300 -0.317 0.000 1.123 9 D CA -0.148 53.687 54.000 -0.275 0.000 0.869 9 D CB 0.237 40.926 40.800 -0.185 0.000 1.032 9 D HN 0.435 nan 8.370 nan 0.000 0.506 10 Y N 1.794 122.049 120.300 -0.075 0.000 2.471 10 Y HA 0.014 4.565 4.550 0.003 0.000 0.286 10 Y C 2.289 178.171 175.900 -0.030 0.000 1.188 10 Y CA -0.325 57.712 58.100 -0.105 0.000 1.286 10 Y CB 0.232 38.632 38.460 -0.099 0.000 1.072 10 Y HN 0.292 nan 8.280 nan 0.000 0.517 11 S N 0.743 116.490 115.700 0.079 0.000 2.521 11 S HA -0.233 4.239 4.470 0.003 0.000 0.246 11 S C 0.563 175.211 174.600 0.080 0.000 1.059 11 S CA 1.181 59.421 58.200 0.067 0.000 1.302 11 S CB -0.553 62.661 63.200 0.023 0.000 1.216 11 S HN 0.282 nan 8.310 nan 0.000 0.421 12 L N 1.687 122.943 121.223 0.055 0.000 2.313 12 L HA 0.403 4.745 4.340 0.003 0.000 0.273 12 L C -1.301 175.638 176.870 0.114 0.000 1.028 12 L CA -0.464 54.415 54.840 0.066 0.000 0.871 12 L CB 0.674 42.748 42.059 0.025 0.000 1.242 12 L HN 0.335 nan 8.230 nan 0.000 0.434 13 Y N 5.822 126.113 120.300 -0.015 0.000 2.404 13 Y HA 0.438 4.990 4.550 0.003 0.000 0.344 13 Y C -1.145 174.737 175.900 -0.030 0.000 0.970 13 Y CA -1.441 56.650 58.100 -0.016 0.000 1.180 13 Y CB 1.318 39.783 38.460 0.009 0.000 1.138 13 Y HN 0.604 nan 8.280 nan 0.000 0.510 14 L N 7.960 129.372 121.223 0.315 0.000 2.259 14 L HA 0.488 4.830 4.340 0.003 0.000 0.288 14 L C -1.138 175.782 176.870 0.083 0.000 1.051 14 L CA -0.298 54.603 54.840 0.101 0.000 0.824 14 L CB 0.549 42.634 42.059 0.043 0.000 1.206 14 L HN 0.377 nan 8.230 nan 0.000 0.429 15 V N 3.807 123.680 119.914 -0.067 0.000 2.567 15 V HA 0.489 4.611 4.120 0.003 0.000 0.289 15 V C 0.800 176.874 176.094 -0.033 0.000 1.049 15 V CA -0.219 62.038 62.300 -0.070 0.000 0.969 15 V CB 1.418 33.125 31.823 -0.192 0.000 0.995 15 V HN 0.888 nan 8.190 nan 0.000 0.471 16 T N 0.632 115.185 114.554 -0.002 0.000 2.862 16 T HA 0.657 5.009 4.350 0.003 0.000 0.276 16 T C -0.783 173.909 174.700 -0.012 0.000 0.974 16 T CA -0.623 61.475 62.100 -0.003 0.000 0.966 16 T CB 1.738 70.613 68.868 0.011 0.000 1.072 16 T HN 0.725 nan 8.240 nan 0.000 0.538 17 D N -1.406 118.989 120.400 -0.008 0.000 2.614 17 D HA 0.316 4.958 4.640 0.003 0.000 0.203 17 D C 0.325 176.627 176.300 0.004 0.000 1.312 17 D CA -0.386 53.609 54.000 -0.008 0.000 0.889 17 D CB 1.718 42.512 40.800 -0.010 0.000 1.615 17 D HN 0.416 nan 8.370 nan 0.000 0.567 18 S N 1.910 117.617 115.700 0.011 0.000 2.446 18 S HA 0.192 4.663 4.470 0.003 0.000 0.225 18 S C 1.289 175.904 174.600 0.025 0.000 1.016 18 S CA 0.635 58.857 58.200 0.037 0.000 0.943 18 S CB 0.115 63.365 63.200 0.083 0.000 0.786 18 S HN 0.507 nan 8.310 nan 0.000 0.508 19 G N 1.144 109.949 108.800 0.008 0.000 4.126 19 G HA2 0.531 4.493 3.960 0.003 0.000 0.282 19 G HA3 0.531 4.493 3.960 0.003 0.000 0.282 19 G C -0.064 174.837 174.900 0.002 0.000 1.221 19 G CA -0.298 44.803 45.100 0.000 0.000 1.527 19 G HN 0.484 nan 8.290 nan 0.000 0.612 20 M N 0.503 120.107 119.600 0.007 0.000 2.749 20 M HA 0.325 4.806 4.480 0.003 0.000 0.479 20 M C -0.835 175.471 176.300 0.010 0.000 1.231 20 M CA -0.036 55.269 55.300 0.007 0.000 0.974 20 M CB 0.447 33.050 32.600 0.006 0.000 2.119 20 M HN 0.079 nan 8.290 nan 0.000 0.717 21 I N 3.719 124.297 120.570 0.013 0.000 2.441 21 I HA 0.278 4.450 4.170 0.003 0.000 0.287 21 I C -1.971 174.155 176.117 0.015 0.000 1.049 21 I CA -1.641 59.669 61.300 0.017 0.000 1.381 21 I CB 0.523 38.539 38.000 0.026 0.000 1.409 21 I HN 0.092 nan 8.210 nan 0.000 0.523 22 P HA 0.094 nan 4.420 nan 0.000 0.271 22 P C -0.794 176.514 177.300 0.013 0.000 1.216 22 P CA -0.397 62.710 63.100 0.012 0.000 0.771 22 P CB 0.348 32.055 31.700 0.011 0.000 0.864 23 E N 1.571 121.777 120.200 0.011 0.000 2.558 23 E HA 0.215 4.567 4.350 0.003 0.000 0.255 23 E C 0.998 177.606 176.600 0.013 0.000 0.968 23 E CA 0.897 57.304 56.400 0.011 0.000 0.939 23 E CB -0.266 29.438 29.700 0.007 0.000 0.921 23 E HN 0.814 nan 8.360 nan 0.000 0.477 24 G N 2.825 111.635 108.800 0.016 0.000 2.131 24 G HA2 -0.228 3.734 3.960 0.003 0.000 0.201 24 G HA3 -0.228 3.734 3.960 0.003 0.000 0.201 24 G C -0.071 174.843 174.900 0.024 0.000 1.000 24 G CA -0.092 45.019 45.100 0.018 0.000 0.680 24 G HN 0.419 nan 8.290 nan 0.000 0.514 25 K N -0.693 119.724 120.400 0.029 0.000 2.499 25 K HA 0.751 5.072 4.320 0.003 0.000 0.277 25 K C -0.304 176.326 176.600 0.049 0.000 1.025 25 K CA -0.324 55.986 56.287 0.038 0.000 0.900 25 K CB 1.852 34.370 32.500 0.031 0.000 1.494 25 K HN 0.315 nan 8.250 nan 0.000 0.442 26 T N -1.684 112.910 114.554 0.067 0.000 2.907 26 T HA 0.284 4.635 4.350 0.003 0.000 0.290 26 T C 0.637 175.391 174.700 0.089 0.000 1.066 26 T CA -0.872 61.281 62.100 0.087 0.000 1.012 26 T CB 1.292 70.231 68.868 0.119 0.000 1.184 26 T HN 0.430 nan 8.240 nan 0.000 0.522 27 L N 0.274 121.556 121.223 0.099 0.000 2.017 27 L HA 0.063 4.405 4.340 0.003 0.000 0.208 27 L C 2.249 179.171 176.870 0.087 0.000 1.073 27 L CA 1.688 56.575 54.840 0.078 0.000 0.745 27 L CB -1.254 40.853 42.059 0.079 0.000 0.894 27 L HN 0.826 nan 8.230 nan 0.000 0.432 28 Y N 0.247 120.556 120.300 0.015 0.000 2.114 28 Y HA -0.220 4.331 4.550 0.003 0.000 0.282 28 Y C 2.301 178.207 175.900 0.010 0.000 1.165 28 Y CA 2.136 60.243 58.100 0.012 0.000 1.148 28 Y CB -0.825 37.645 38.460 0.016 0.000 0.972 28 Y HN 0.254 nan 8.280 nan 0.000 0.504 29 G N -0.294 108.623 108.800 0.195 0.000 2.491 29 G HA2 -0.289 3.673 3.960 0.003 0.000 0.218 29 G HA3 -0.289 3.673 3.960 0.003 0.000 0.218 29 G C 1.430 176.332 174.900 0.004 0.000 1.180 29 G CA 1.145 46.310 45.100 0.109 0.000 0.774 29 G HN 0.370 nan 8.290 nan 0.000 0.562 30 Q N 0.202 120.001 119.800 -0.001 0.000 1.993 30 Q HA -0.050 4.291 4.340 0.003 0.000 0.202 30 Q C 2.994 178.951 176.000 -0.073 0.000 0.984 30 Q CA 1.242 57.029 55.803 -0.027 0.000 0.837 30 Q CB -1.205 27.526 28.738 -0.012 0.000 0.902 30 Q HN 0.370 nan 8.270 nan 0.000 0.423 31 V N 1.685 121.542 119.914 -0.095 0.000 2.688 31 V HA -0.243 3.879 4.120 0.003 0.000 0.256 31 V C 2.263 178.227 176.094 -0.216 0.000 1.084 31 V CA 1.950 64.168 62.300 -0.136 0.000 1.103 31 V CB -0.582 31.164 31.823 -0.129 0.000 0.688 31 V HN 0.420 nan 8.190 nan 0.000 0.480 32 E N 0.380 120.423 120.200 -0.262 0.000 2.051 32 E HA -0.135 4.216 4.350 0.003 0.000 0.189 32 E C 2.295 178.772 176.600 -0.205 0.000 0.979 32 E CA 1.018 57.244 56.400 -0.290 0.000 0.803 32 E CB -0.212 29.326 29.700 -0.270 0.000 0.761 32 E HN 0.542 nan 8.360 nan 0.000 0.451 33 A N 0.556 123.303 122.820 -0.122 0.000 2.076 33 A HA -0.110 4.212 4.320 0.003 0.000 0.220 33 A C 2.204 179.732 177.584 -0.092 0.000 1.160 33 A CA 1.667 53.656 52.037 -0.080 0.000 0.653 33 A CB -0.764 18.210 19.000 -0.043 0.000 0.801 33 A HN 0.427 nan 8.150 nan 0.000 0.455 34 G N -1.080 107.652 108.800 -0.113 0.000 2.603 34 G HA2 0.145 4.107 3.960 0.003 0.000 0.214 34 G HA3 0.145 4.107 3.960 0.003 0.000 0.214 34 G C 1.353 176.171 174.900 -0.138 0.000 1.140 34 G CA 0.472 45.512 45.100 -0.101 0.000 0.800 34 G HN 0.424 nan 8.290 nan 0.000 0.533 35 L N -0.249 120.836 121.223 -0.229 0.000 2.341 35 L HA 0.107 4.449 4.340 0.003 0.000 0.214 35 L C 2.461 179.142 176.870 -0.316 0.000 1.115 35 L CA 0.498 55.137 54.840 -0.334 0.000 0.820 35 L CB 0.054 41.752 42.059 -0.602 0.000 0.944 35 L HN 0.218 nan 8.230 nan 0.000 0.452 36 Q N 0.064 119.727 119.800 -0.229 0.000 2.280 36 Q HA 0.107 4.449 4.340 0.003 0.000 0.202 36 Q C 0.139 176.112 176.000 -0.046 0.000 0.903 36 Q CA 0.164 55.912 55.803 -0.092 0.000 0.948 36 Q CB 0.347 29.059 28.738 -0.042 0.000 1.058 36 Q HN 0.506 nan 8.270 nan 0.000 0.493 37 N N -0.945 117.718 118.700 -0.060 0.000 2.261 37 N HA 0.156 4.898 4.740 0.003 0.000 0.241 37 N C 0.209 175.698 175.510 -0.035 0.000 1.374 37 N CA 0.587 53.616 53.050 -0.036 0.000 0.802 37 N CB 2.020 40.489 38.487 -0.031 0.000 1.339 37 N HN 0.234 nan 8.380 nan 0.000 0.498 38 G N 0.827 109.600 108.800 -0.044 0.000 1.844 38 G HA2 -0.012 3.949 3.960 0.003 0.000 0.177 38 G HA3 -0.012 3.949 3.960 0.003 0.000 0.177 38 G C 0.493 175.361 174.900 -0.054 0.000 1.010 38 G CA 0.183 45.260 45.100 -0.038 0.000 1.257 38 G HN 0.707 nan 8.290 nan 0.000 0.428 39 V N 1.126 121.013 119.914 -0.045 0.000 5.295 39 V HA -0.082 4.040 4.120 0.003 0.000 0.223 39 V C 2.163 178.222 176.094 -0.058 0.000 0.707 39 V CA 3.419 65.695 62.300 -0.040 0.000 0.611 39 V CB -2.145 29.643 31.823 -0.059 0.000 0.319 39 V HN 2.554 nan 8.190 nan 0.000 0.586 40 T N -1.814 112.704 114.554 -0.061 0.000 3.139 40 T HA 0.341 4.692 4.350 0.003 0.000 0.267 40 T C 0.399 174.989 174.700 -0.183 0.000 1.164 40 T CA 1.446 63.482 62.100 -0.107 0.000 1.075 40 T CB 0.116 68.928 68.868 -0.093 0.000 0.904 40 T HN 1.982 nan 8.240 nan 0.000 0.540 41 L N 0.037 121.165 121.223 -0.158 0.000 2.556 41 L HA 0.708 5.050 4.340 0.003 0.000 0.257 41 L C -1.791 175.025 176.870 -0.090 0.000 0.955 41 L CA -1.031 53.653 54.840 -0.260 0.000 0.850 41 L CB 2.384 44.144 42.059 -0.500 0.000 1.398 41 L HN -0.070 nan 8.230 nan 0.000 0.412 42 V N 3.702 123.582 119.914 -0.057 0.000 2.638 42 V HA 0.570 4.692 4.120 0.003 0.000 0.306 42 V C -0.748 175.474 176.094 0.214 0.000 1.052 42 V CA -0.480 61.887 62.300 0.111 0.000 0.885 42 V CB 1.795 33.645 31.823 0.044 0.000 0.999 42 V HN 0.868 nan 8.190 nan 0.000 0.424 43 Q N 4.052 124.058 119.800 0.343 0.000 2.309 43 Q HA 0.660 5.001 4.340 0.003 0.000 0.264 43 Q C -1.404 174.704 176.000 0.180 0.000 1.008 43 Q CA -0.667 55.318 55.803 0.304 0.000 0.853 43 Q CB 2.006 30.952 28.738 0.347 0.000 1.314 43 Q HN 0.723 nan 8.270 nan 0.000 0.448 44 I N 3.462 124.146 120.570 0.191 0.000 2.353 44 I HA 0.425 4.596 4.170 0.003 0.000 0.293 44 I C -0.146 176.074 176.117 0.172 0.000 0.992 44 I CA -0.555 60.847 61.300 0.170 0.000 1.268 44 I CB 1.482 39.633 38.000 0.251 0.000 1.387 44 I HN 0.559 nan 8.210 nan 0.000 0.478 45 R N 5.453 125.990 120.500 0.062 0.000 2.473 45 R HA 0.367 4.708 4.340 0.003 0.000 0.303 45 R C -1.334 174.904 176.300 -0.103 0.000 1.002 45 R CA -0.403 55.714 56.100 0.029 0.000 0.884 45 R CB 1.112 31.422 30.300 0.017 0.000 1.173 45 R HN 0.527 nan 8.270 nan 0.000 0.464 46 E N 4.632 124.710 120.200 -0.204 0.000 2.542 46 E HA 0.087 4.439 4.350 0.003 0.000 0.298 46 E C -0.919 175.572 176.600 -0.181 0.000 0.980 46 E CA -0.357 55.818 56.400 -0.375 0.000 0.792 46 E CB 1.553 30.658 29.700 -0.991 0.000 1.463 46 E HN 0.676 nan 8.360 nan 0.000 0.389 47 K N 0.726 121.100 120.400 -0.044 0.000 2.758 47 K HA 0.362 4.684 4.320 0.003 0.000 0.208 47 K C -0.344 176.271 176.600 0.024 0.000 1.091 47 K CA -0.335 55.974 56.287 0.036 0.000 1.059 47 K CB 0.872 33.405 32.500 0.055 0.000 0.801 47 K HN -0.049 nan 8.250 nan 0.000 0.470 48 D N 0.517 120.917 120.400 -0.001 0.000 2.345 48 D HA 0.151 4.792 4.640 0.003 0.000 0.290 48 D C -0.102 176.198 176.300 0.000 0.000 1.107 48 D CA -0.022 53.979 54.000 0.001 0.000 0.836 48 D CB 1.095 41.886 40.800 -0.014 0.000 1.406 48 D HN 0.361 nan 8.370 nan 0.000 0.532 49 A N 0.686 123.509 122.820 0.005 0.000 2.286 49 A HA 0.374 4.696 4.320 0.003 0.000 0.286 49 A C -0.044 177.619 177.584 0.131 0.000 1.097 49 A CA -0.328 51.738 52.037 0.049 0.000 0.821 49 A CB 0.474 19.570 19.000 0.161 0.000 1.076 49 A HN -0.146 nan 8.150 nan 0.000 0.490 50 D N 1.111 121.596 120.400 0.142 0.000 2.455 50 D HA 0.086 4.728 4.640 0.003 0.000 0.241 50 D C 1.478 177.942 176.300 0.273 0.000 1.138 50 D CA 1.148 55.251 54.000 0.172 0.000 0.877 50 D CB 0.953 41.835 40.800 0.137 0.000 1.187 50 D HN 0.658 nan 8.370 nan 0.000 0.451 51 T N -0.342 114.351 114.554 0.231 0.000 3.320 51 T HA -0.109 4.242 4.350 0.003 0.000 0.258 51 T C 1.107 175.930 174.700 0.205 0.000 1.176 51 T CA 0.867 63.122 62.100 0.258 0.000 1.037 51 T CB 0.038 68.997 68.868 0.153 0.000 0.958 51 T HN 0.404 nan 8.240 nan 0.000 0.545 52 K N -0.906 119.624 120.400 0.216 0.000 2.380 52 K HA 0.180 4.501 4.320 0.003 0.000 0.200 52 K C 1.645 178.367 176.600 0.204 0.000 1.201 52 K CA -0.057 56.329 56.287 0.165 0.000 0.916 52 K CB -0.203 32.371 32.500 0.124 0.000 1.187 52 K HN 0.280 nan 8.250 nan 0.000 0.498 53 F N 1.552 121.570 119.950 0.113 0.000 2.202 53 F HA -0.171 4.358 4.527 0.003 0.000 0.301 53 F C 1.652 177.551 175.800 0.164 0.000 1.082 53 F CA 1.078 59.138 58.000 0.100 0.000 1.313 53 F CB -0.191 38.844 39.000 0.058 0.000 1.024 53 F HN 0.051 nan 8.300 nan 0.000 0.495 54 F N 1.540 121.493 119.950 0.005 0.000 1.997 54 F HA -0.239 4.289 4.527 0.002 0.000 0.296 54 F C 2.269 177.991 175.800 -0.130 0.000 1.160 54 F CA 1.898 59.853 58.000 -0.075 0.000 1.176 54 F CB -1.196 37.833 39.000 0.048 0.000 0.964 54 F HN -0.026 nan 8.300 nan 0.000 0.484 55 I N 0.099 120.772 120.570 0.172 0.000 2.236 55 I HA -0.366 3.805 4.170 0.003 0.000 0.249 55 I C 2.274 178.392 176.117 0.001 0.000 1.102 55 I CA 1.840 63.147 61.300 0.012 0.000 1.365 55 I CB -0.669 37.319 38.000 -0.019 0.000 1.051 55 I HN 0.335 nan 8.210 nan 0.000 0.420 56 E N 0.513 120.697 120.200 -0.027 0.000 2.028 56 E HA -0.260 4.092 4.350 0.003 0.000 0.191 56 E C 2.110 178.645 176.600 -0.108 0.000 0.988 56 E CA 1.206 57.567 56.400 -0.065 0.000 0.799 56 E CB -0.154 29.504 29.700 -0.071 0.000 0.755 56 E HN 0.467 nan 8.360 nan 0.000 0.447 57 E N 0.288 120.345 120.200 -0.238 0.000 2.347 57 E HA -0.112 4.239 4.350 0.003 0.000 0.196 57 E C 1.704 178.276 176.600 -0.047 0.000 1.008 57 E CA 0.630 56.890 56.400 -0.233 0.000 0.852 57 E CB 0.106 29.481 29.700 -0.541 0.000 0.783 57 E HN 0.211 nan 8.360 nan 0.000 0.505 58 A N 0.539 123.376 122.820 0.029 0.000 1.935 58 A HA 0.031 4.352 4.320 0.003 0.000 0.214 58 A C 2.042 179.639 177.584 0.021 0.000 1.178 58 A CA 0.323 52.409 52.037 0.082 0.000 0.640 58 A CB -0.216 18.856 19.000 0.120 0.000 0.825 58 A HN 0.252 nan 8.150 nan 0.000 0.447 59 L N -0.818 120.404 121.223 -0.001 0.000 2.179 59 L HA -0.110 4.232 4.340 0.003 0.000 0.208 59 L C 2.741 179.614 176.870 0.005 0.000 1.096 59 L CA 1.268 56.100 54.840 -0.014 0.000 0.779 59 L CB -0.411 41.639 42.059 -0.016 0.000 0.922 59 L HN 0.525 nan 8.230 nan 0.000 0.443 60 Q N 0.512 120.323 119.800 0.019 0.000 2.224 60 Q HA -0.173 4.169 4.340 0.003 0.000 0.203 60 Q C 2.146 178.237 176.000 0.152 0.000 0.970 60 Q CA 1.294 57.132 55.803 0.059 0.000 0.865 60 Q CB 0.202 28.956 28.738 0.027 0.000 0.922 60 Q HN 0.564 nan 8.270 nan 0.000 0.445 61 I N -0.062 120.570 120.570 0.104 0.000 3.228 61 I HA -0.119 4.053 4.170 0.003 0.000 0.279 61 I C 2.221 178.354 176.117 0.027 0.000 1.221 61 I CA 0.344 61.698 61.300 0.090 0.000 1.458 61 I CB -0.006 38.025 38.000 0.053 0.000 1.105 61 I HN 0.128 nan 8.210 nan 0.000 0.445 62 K N 1.300 121.689 120.400 -0.020 0.000 2.211 62 K HA -0.161 4.160 4.320 0.003 0.000 0.203 62 K C 1.703 178.236 176.600 -0.112 0.000 1.050 62 K CA 1.172 57.374 56.287 -0.142 0.000 0.945 62 K CB 0.164 32.520 32.500 -0.239 0.000 0.732 62 K HN 0.301 nan 8.250 nan 0.000 0.451 63 E N 0.555 120.758 120.200 0.005 0.000 2.152 63 E HA -0.150 4.202 4.350 0.003 0.000 0.192 63 E C 1.945 178.619 176.600 0.123 0.000 0.983 63 E CA 0.605 57.048 56.400 0.071 0.000 0.818 63 E CB 0.084 29.839 29.700 0.091 0.000 0.758 63 E HN 0.319 nan 8.360 nan 0.000 0.467 64 L N 0.299 121.598 121.223 0.127 0.000 2.044 64 L HA -0.169 4.172 4.340 0.003 0.000 0.205 64 L C 2.334 179.304 176.870 0.168 0.000 1.075 64 L CA 0.921 55.831 54.840 0.115 0.000 0.747 64 L CB -0.163 41.833 42.059 -0.105 0.000 0.903 64 L HN 0.332 nan 8.230 nan 0.000 0.435 65 C N -0.586 118.777 119.300 0.105 0.000 2.455 65 C HA -0.203 4.259 4.460 0.003 0.000 0.281 65 C C 2.600 177.758 174.990 0.279 0.000 1.237 65 C CA 0.617 59.722 59.018 0.146 0.000 1.726 65 C CB -1.388 26.416 27.740 0.106 0.000 2.068 65 C HN 0.564 nan 8.230 nan 0.000 0.466 66 H N 1.002 120.139 119.070 0.113 0.000 2.426 66 H HA -0.074 4.483 4.556 0.003 0.000 0.298 66 H C 2.258 177.631 175.328 0.074 0.000 1.107 66 H CA 1.683 57.804 56.048 0.121 0.000 1.298 66 H CB -0.829 28.983 29.762 0.084 0.000 1.377 66 H HN 0.522 nan 8.280 nan 0.000 0.519 67 A N 0.398 123.324 122.820 0.178 0.000 1.851 67 A HA -0.220 4.101 4.320 0.003 0.000 0.216 67 A C 1.661 179.213 177.584 -0.053 0.000 1.195 67 A CA 1.870 53.923 52.037 0.027 0.000 0.622 67 A CB -0.860 18.129 19.000 -0.019 0.000 0.831 67 A HN 0.548 nan 8.150 nan 0.000 0.444 68 H N -1.110 117.987 119.070 0.044 0.000 2.562 68 H HA 0.081 4.639 4.556 0.003 0.000 0.272 68 H C 0.830 176.174 175.328 0.028 0.000 1.019 68 H CA 0.657 56.717 56.048 0.020 0.000 1.160 68 H CB -0.224 29.535 29.762 -0.004 0.000 1.334 68 H HN 0.669 nan 8.280 nan 0.000 0.611 69 N N -0.431 118.355 118.700 0.144 0.000 2.782 69 N HA -0.195 4.547 4.740 0.003 0.000 0.251 69 N C -0.737 174.875 175.510 0.170 0.000 1.101 69 N CA 0.758 53.907 53.050 0.164 0.000 0.764 69 N CB -1.280 37.261 38.487 0.090 0.000 1.122 69 N HN 0.274 nan 8.380 nan 0.000 0.561 70 V N -0.317 119.644 119.914 0.079 0.000 2.483 70 V HA 0.777 4.899 4.120 0.003 0.000 0.295 70 V C -2.038 173.908 176.094 -0.246 0.000 1.035 70 V CA -1.684 60.505 62.300 -0.186 0.000 0.896 70 V CB 1.439 33.179 31.823 -0.138 0.000 0.986 70 V HN 0.036 nan 8.190 nan 0.000 0.447 71 P HA 0.279 nan 4.420 nan 0.000 0.272 71 P C -1.287 175.961 177.300 -0.086 0.000 1.254 71 P CA -0.201 62.560 63.100 -0.565 0.000 0.795 71 P CB 0.413 31.454 31.700 -1.099 0.000 1.022 72 L N 0.760 122.038 121.223 0.093 0.000 2.409 72 L HA 0.520 4.861 4.340 0.003 0.000 0.272 72 L C -1.315 175.656 176.870 0.167 0.000 0.980 72 L CA -0.238 54.666 54.840 0.106 0.000 0.826 72 L CB 0.885 42.985 42.059 0.069 0.000 1.268 72 L HN 0.193 nan 8.230 nan 0.000 0.407 73 I N 5.730 126.416 120.570 0.194 0.000 2.441 73 I HA 0.461 4.632 4.170 0.003 0.000 0.295 73 I C -0.500 175.768 176.117 0.251 0.000 0.994 73 I CA -0.669 60.788 61.300 0.261 0.000 1.144 73 I CB 1.934 40.147 38.000 0.355 0.000 1.314 73 I HN 0.522 nan 8.210 nan 0.000 0.445 74 I N 5.463 126.171 120.570 0.231 0.000 2.493 74 I HA 0.342 4.513 4.170 0.003 0.000 0.298 74 I C -0.238 176.030 176.117 0.253 0.000 0.998 74 I CA -0.553 60.882 61.300 0.224 0.000 1.137 74 I CB 1.892 39.966 38.000 0.124 0.000 1.310 74 I HN 0.614 nan 8.210 nan 0.000 0.445 75 N N 4.367 123.241 118.700 0.289 0.000 2.430 75 N HA 0.265 5.006 4.740 0.003 0.000 0.290 75 N C -1.688 173.998 175.510 0.294 0.000 1.063 75 N CA -0.496 52.719 53.050 0.276 0.000 0.883 75 N CB 1.953 40.595 38.487 0.258 0.000 1.465 75 N HN 0.668 nan 8.380 nan 0.000 0.493 76 D N 1.830 122.374 120.400 0.240 0.000 2.895 76 D HA 0.220 4.862 4.640 0.003 0.000 0.350 76 D C -0.540 175.836 176.300 0.126 0.000 1.389 76 D CA -0.318 53.791 54.000 0.181 0.000 0.812 76 D CB 0.211 41.112 40.800 0.168 0.000 1.164 76 D HN 0.267 nan 8.370 nan 0.000 0.455 77 R N 0.664 121.226 120.500 0.103 0.000 2.215 77 R HA 0.333 4.675 4.340 0.003 0.000 0.337 77 R C 0.410 176.698 176.300 -0.019 0.000 1.010 77 R CA -0.667 55.449 56.100 0.027 0.000 0.871 77 R CB 0.921 31.209 30.300 -0.020 0.000 1.134 77 R HN 0.051 nan 8.270 nan 0.000 0.477 78 I N 2.408 122.978 120.570 0.001 0.000 2.286 78 I HA -0.309 3.863 4.170 0.003 0.000 0.248 78 I C 1.722 177.823 176.117 -0.028 0.000 1.115 78 I CA 1.580 62.877 61.300 -0.005 0.000 1.392 78 I CB -0.285 37.715 38.000 0.000 0.000 1.065 78 I HN 0.621 nan 8.210 nan 0.000 0.418 79 D N 0.282 120.658 120.400 -0.040 0.000 2.077 79 D HA -0.145 4.497 4.640 0.003 0.000 0.196 79 D C 2.053 178.300 176.300 -0.090 0.000 0.986 79 D CA 1.284 55.254 54.000 -0.050 0.000 0.829 79 D CB -1.248 39.530 40.800 -0.038 0.000 0.983 79 D HN 0.192 nan 8.370 nan 0.000 0.453 80 V N 0.757 120.573 119.914 -0.163 0.000 2.794 80 V HA -0.199 3.922 4.120 0.003 0.000 0.260 80 V C 2.477 178.459 176.094 -0.187 0.000 1.103 80 V CA 1.668 63.809 62.300 -0.264 0.000 1.125 80 V CB -1.139 30.316 31.823 -0.614 0.000 0.702 80 V HN 0.436 nan 8.190 nan 0.000 0.494 81 A N -0.628 122.124 122.820 -0.113 0.000 1.861 81 A HA -0.018 4.304 4.320 0.003 0.000 0.212 81 A C 2.201 179.775 177.584 -0.016 0.000 1.199 81 A CA 1.406 53.417 52.037 -0.044 0.000 0.613 81 A CB -0.309 18.688 19.000 -0.005 0.000 0.846 81 A HN 0.422 nan 8.150 nan 0.000 0.446 82 M N -0.241 119.349 119.600 -0.018 0.000 2.099 82 M HA -0.102 4.379 4.480 0.003 0.000 0.262 82 M C 2.526 178.820 176.300 -0.011 0.000 1.067 82 M CA 1.442 56.739 55.300 -0.006 0.000 1.124 82 M CB -0.393 32.203 32.600 -0.007 0.000 1.353 82 M HN 0.465 nan 8.290 nan 0.000 0.410 83 A N 0.912 123.715 122.820 -0.029 0.000 1.908 83 A HA -0.148 4.174 4.320 0.003 0.000 0.218 83 A C 1.870 179.439 177.584 -0.027 0.000 1.181 83 A CA 1.725 53.745 52.037 -0.030 0.000 0.627 83 A CB -1.036 17.938 19.000 -0.044 0.000 0.818 83 A HN 0.714 nan 8.150 nan 0.000 0.445 84 I N -3.982 116.567 120.570 -0.036 0.000 3.855 84 I HA 0.508 4.680 4.170 0.003 0.000 0.327 84 I C 0.910 177.023 176.117 -0.006 0.000 1.359 84 I CA 0.270 61.553 61.300 -0.028 0.000 1.142 84 I CB -0.522 37.450 38.000 -0.047 0.000 1.041 84 I HN 0.305 nan 8.210 nan 0.000 0.403 85 G N 2.003 110.809 108.800 0.011 0.000 2.372 85 G HA2 -0.164 3.798 3.960 0.003 0.000 0.297 85 G HA3 -0.164 3.798 3.960 0.003 0.000 0.297 85 G C 0.338 175.279 174.900 0.070 0.000 1.005 85 G CA 0.202 45.327 45.100 0.040 0.000 1.173 85 G HN 0.981 nan 8.290 nan 0.000 0.511 86 A N -0.328 122.534 122.820 0.070 0.000 2.313 86 A HA 0.632 4.954 4.320 0.003 0.000 0.261 86 A C 1.251 178.941 177.584 0.178 0.000 1.090 86 A CA 0.402 52.503 52.037 0.106 0.000 0.807 86 A CB 0.506 19.558 19.000 0.087 0.000 1.055 86 A HN 0.300 nan 8.150 nan 0.000 0.492 87 D N -0.230 120.316 120.400 0.243 0.000 2.240 87 D HA 0.244 4.886 4.640 0.003 0.000 0.206 87 D C 0.803 177.309 176.300 0.344 0.000 0.963 87 D CA 1.704 55.905 54.000 0.336 0.000 0.863 87 D CB 0.386 41.408 40.800 0.371 0.000 0.973 87 D HN 0.738 nan 8.370 nan 0.000 0.501 88 G N 0.436 109.402 108.800 0.276 0.000 2.601 88 G HA2 0.519 4.481 3.960 0.003 0.000 0.291 88 G HA3 0.519 4.481 3.960 0.003 0.000 0.291 88 G C -1.613 173.418 174.900 0.219 0.000 1.456 88 G CA -0.794 44.451 45.100 0.242 0.000 0.804 88 G HN 0.090 nan 8.290 nan 0.000 0.499 89 I N -1.543 119.141 120.570 0.189 0.000 2.534 89 I HA 0.657 4.828 4.170 0.003 0.000 0.288 89 I C -1.299 174.934 176.117 0.194 0.000 1.077 89 I CA -1.066 60.343 61.300 0.181 0.000 1.051 89 I CB 2.375 40.436 38.000 0.101 0.000 1.234 89 I HN 0.579 nan 8.210 nan 0.000 0.425 90 H N 6.216 125.390 119.070 0.174 0.000 2.641 90 H HA 0.609 5.167 4.556 0.003 0.000 0.295 90 H C -0.538 174.867 175.328 0.128 0.000 1.070 90 H CA -0.404 55.734 56.048 0.149 0.000 1.257 90 H CB 1.203 31.122 29.762 0.262 0.000 1.393 90 H HN 0.680 nan 8.280 nan 0.000 0.464 91 V N 3.103 122.967 119.914 -0.084 0.000 3.109 91 V HA 0.891 5.012 4.120 0.003 0.000 0.317 91 V C 0.431 176.536 176.094 0.018 0.000 1.074 91 V CA 0.086 62.412 62.300 0.043 0.000 1.033 91 V CB 1.481 33.350 31.823 0.077 0.000 1.111 91 V HN 0.790 nan 8.190 nan 0.000 0.458 92 G N 0.251 109.113 108.800 0.104 0.000 3.075 92 G HA2 0.443 4.405 3.960 0.003 0.000 0.253 92 G HA3 0.443 4.405 3.960 0.003 0.000 0.253 92 G C -0.098 174.818 174.900 0.026 0.000 1.353 92 G CA -0.026 45.090 45.100 0.026 0.000 1.051 92 G HN 0.796 nan 8.290 nan 0.000 0.553 93 Q N -1.059 118.672 119.800 -0.114 0.000 2.245 93 Q HA 0.032 4.374 4.340 0.003 0.000 0.201 93 Q C 1.076 177.084 176.000 0.014 0.000 0.955 93 Q CA 1.491 57.217 55.803 -0.128 0.000 0.870 93 Q CB 0.251 28.840 28.738 -0.249 0.000 0.945 93 Q HN 0.496 nan 8.270 nan 0.000 0.461 94 D N 0.109 120.519 120.400 0.017 0.000 2.363 94 D HA 0.053 4.695 4.640 0.003 0.000 0.214 94 D C -0.298 176.035 176.300 0.054 0.000 1.093 94 D CA 0.060 54.078 54.000 0.030 0.000 0.837 94 D CB 0.303 41.110 40.800 0.012 0.000 0.948 94 D HN 0.251 nan 8.370 nan 0.000 0.507 95 D N 0.282 120.730 120.400 0.080 0.000 2.399 95 D HA 0.093 4.735 4.640 0.003 0.000 0.288 95 D C 0.671 177.021 176.300 0.084 0.000 1.197 95 D CA -0.425 53.626 54.000 0.084 0.000 1.081 95 D CB 0.508 41.367 40.800 0.098 0.000 1.139 95 D HN -0.029 nan 8.370 nan 0.000 0.554 96 M N 0.990 120.631 119.600 0.069 0.000 2.217 96 M HA 0.251 4.732 4.480 0.003 0.000 0.354 96 M C -2.408 173.912 176.300 0.033 0.000 1.225 96 M CA -1.064 54.261 55.300 0.042 0.000 1.137 96 M CB 1.172 33.784 32.600 0.020 0.000 1.576 96 M HN -0.131 nan 8.290 nan 0.000 0.461 97 P HA -0.099 nan 4.420 nan 0.000 0.266 97 P C 0.321 177.552 177.300 -0.115 0.000 1.186 97 P CA 0.003 63.088 63.100 -0.025 0.000 0.767 97 P CB 0.285 31.972 31.700 -0.022 0.000 0.820 98 I N 4.153 124.576 120.570 -0.245 0.000 2.406 98 I HA -0.049 4.122 4.170 0.003 0.000 0.249 98 I C -0.684 175.304 176.117 -0.215 0.000 1.122 98 I CA 1.115 62.218 61.300 -0.327 0.000 1.431 98 I CB -2.705 34.933 38.000 -0.604 0.000 1.087 98 I HN 0.343 nan 8.210 nan 0.000 0.424 99 P HA -0.185 nan 4.420 nan 0.000 0.215 99 P C 2.049 179.295 177.300 -0.091 0.000 1.157 99 P CA 1.757 64.785 63.100 -0.120 0.000 0.874 99 P CB -0.085 31.558 31.700 -0.094 0.000 0.790 100 M N -1.047 118.507 119.600 -0.077 0.000 2.065 100 M HA -0.145 4.337 4.480 0.003 0.000 0.259 100 M C 2.498 178.765 176.300 -0.055 0.000 1.069 100 M CA 1.905 57.172 55.300 -0.055 0.000 1.110 100 M CB -1.118 31.458 32.600 -0.039 0.000 1.328 100 M HN -0.147 nan 8.290 nan 0.000 0.405 101 I N -0.250 120.279 120.570 -0.069 0.000 2.151 101 I HA -0.307 3.864 4.170 0.003 0.000 0.243 101 I C 2.719 178.800 176.117 -0.060 0.000 1.080 101 I CA 1.252 62.515 61.300 -0.061 0.000 1.339 101 I CB -0.541 37.411 38.000 -0.079 0.000 1.039 101 I HN 0.241 nan 8.210 nan 0.000 0.409 102 R N 1.556 122.008 120.500 -0.081 0.000 2.091 102 R HA -0.182 4.160 4.340 0.003 0.000 0.238 102 R C 2.147 178.415 176.300 -0.053 0.000 1.136 102 R CA 1.645 57.702 56.100 -0.072 0.000 0.959 102 R CB -0.518 29.726 30.300 -0.094 0.000 0.856 102 R HN 0.261 nan 8.270 nan 0.000 0.437 103 K N -0.006 120.363 120.400 -0.052 0.000 2.097 103 K HA -0.099 4.223 4.320 0.003 0.000 0.206 103 K C 1.819 178.401 176.600 -0.029 0.000 1.049 103 K CA 1.553 57.816 56.287 -0.040 0.000 0.933 103 K CB -0.060 32.417 32.500 -0.038 0.000 0.717 103 K HN 0.245 nan 8.250 nan 0.000 0.442 104 L N 0.346 121.553 121.223 -0.027 0.000 2.162 104 L HA -0.063 4.278 4.340 0.003 0.000 0.205 104 L C 2.379 179.240 176.870 -0.014 0.000 1.086 104 L CA 0.527 55.355 54.840 -0.019 0.000 0.778 104 L CB -0.537 41.512 42.059 -0.017 0.000 0.928 104 L HN 0.024 nan 8.230 nan 0.000 0.446 105 V N -2.175 117.729 119.914 -0.016 0.000 2.878 105 V HA 0.399 4.521 4.120 0.003 0.000 0.250 105 V C 1.168 177.258 176.094 -0.006 0.000 1.075 105 V CA 0.170 62.467 62.300 -0.006 0.000 1.096 105 V CB -1.309 30.512 31.823 -0.002 0.000 0.724 105 V HN 0.465 nan 8.190 nan 0.000 0.467 106 G N 1.017 109.807 108.800 -0.017 0.000 2.881 106 G HA2 -0.146 3.816 3.960 0.003 0.000 0.681 106 G HA3 -0.146 3.816 3.960 0.003 0.000 0.681 106 G C -2.263 172.629 174.900 -0.014 0.000 1.567 106 G CA -0.327 44.762 45.100 -0.018 0.000 1.013 106 G HN 0.576 nan 8.290 nan 0.000 0.580 107 P HA 0.397 nan 4.420 nan 0.000 0.271 107 P C 1.040 178.345 177.300 0.008 0.000 1.238 107 P CA 2.108 65.198 63.100 -0.017 0.000 0.794 107 P CB 0.141 31.825 31.700 -0.027 0.000 0.959 108 D N -2.378 118.034 120.400 0.021 0.000 2.277 108 D HA -0.175 4.467 4.640 0.003 0.000 0.167 108 D C 0.219 176.571 176.300 0.086 0.000 0.974 108 D CA 1.031 55.064 54.000 0.055 0.000 1.013 108 D CB -1.908 38.923 40.800 0.051 0.000 1.086 108 D HN 0.532 nan 8.370 nan 0.000 0.498 109 M N 1.285 120.923 119.600 0.063 0.000 2.336 109 M HA 0.588 5.070 4.480 0.003 0.000 0.342 109 M C -0.315 176.010 176.300 0.042 0.000 1.128 109 M CA -0.591 54.760 55.300 0.084 0.000 1.016 109 M CB 2.028 34.671 32.600 0.073 0.000 1.665 109 M HN 0.170 nan 8.290 nan 0.000 0.445 110 V N 6.520 126.455 119.914 0.035 0.000 2.479 110 V HA 0.159 4.280 4.120 0.003 0.000 0.281 110 V C 0.127 176.228 176.094 0.011 0.000 1.031 110 V CA 0.235 62.505 62.300 -0.051 0.000 1.038 110 V CB 0.424 32.068 31.823 -0.299 0.000 0.981 110 V HN 0.688 nan 8.190 nan 0.000 0.478 111 I N 4.963 125.506 120.570 -0.044 0.000 2.328 111 I HA 0.407 4.579 4.170 0.003 0.000 0.287 111 I C 0.902 176.831 176.117 -0.314 0.000 1.012 111 I CA -0.135 61.094 61.300 -0.118 0.000 1.195 111 I CB 1.399 39.311 38.000 -0.147 0.000 1.350 111 I HN 0.698 nan 8.210 nan 0.000 0.464 112 G N 5.668 114.183 108.800 -0.474 0.000 2.372 112 G HA2 0.289 4.251 3.960 0.003 0.000 0.283 112 G HA3 0.289 4.251 3.960 0.003 0.000 0.283 112 G C -1.752 172.726 174.900 -0.703 0.000 1.177 112 G CA -0.153 44.275 45.100 -1.121 0.000 0.842 112 G HN 0.521 nan 8.290 nan 0.000 0.503 113 W N 1.629 122.478 121.300 -0.752 0.000 2.702 113 W HA 0.579 5.241 4.660 0.002 0.000 0.331 113 W C -0.222 176.102 176.519 -0.325 0.000 1.049 113 W CA -1.303 55.744 57.345 -0.497 0.000 1.230 113 W CB 2.085 31.383 29.460 -0.270 0.000 1.408 113 W HN 0.385 nan 8.180 nan 0.000 0.492 114 S N 3.174 118.677 115.700 -0.329 0.000 2.448 114 S HA 0.477 4.949 4.470 0.003 0.000 0.279 114 S C -0.674 173.694 174.600 -0.387 0.000 1.195 114 S CA -0.434 57.658 58.200 -0.181 0.000 1.051 114 S CB 0.272 63.450 63.200 -0.036 0.000 0.948 114 S HN 0.196 nan 8.310 nan 0.000 0.493 115 V N 3.205 122.986 119.914 -0.222 0.000 2.483 115 V HA 0.550 4.672 4.120 0.003 0.000 0.297 115 V C 0.986 177.023 176.094 -0.095 0.000 1.027 115 V CA -0.642 61.524 62.300 -0.223 0.000 0.855 115 V CB 1.494 33.223 31.823 -0.157 0.000 0.995 115 V HN 0.926 nan 8.190 nan 0.000 0.424 116 G N 3.202 112.003 108.800 0.001 0.000 2.784 116 G HA2 0.288 4.250 3.960 0.003 0.000 0.208 116 G HA3 0.288 4.250 3.960 0.003 0.000 0.208 116 G C 0.056 174.869 174.900 -0.145 0.000 1.120 116 G CA 0.184 45.278 45.100 -0.010 0.000 0.774 116 G HN 0.452 nan 8.290 nan 0.000 0.528 117 F N -0.509 119.362 119.950 -0.132 0.000 2.546 117 F HA 0.409 4.938 4.527 0.003 0.000 0.320 117 F C -1.642 174.103 175.800 -0.091 0.000 1.076 117 F CA -2.357 55.582 58.000 -0.102 0.000 0.928 117 F CB 2.567 41.511 39.000 -0.093 0.000 1.189 117 F HN -0.204 nan 8.300 nan 0.000 0.465 118 P HA -0.170 nan 4.420 nan 0.000 0.215 118 P C 1.024 178.356 177.300 0.055 0.000 1.157 118 P CA 1.588 64.710 63.100 0.036 0.000 0.868 118 P CB 0.243 31.955 31.700 0.020 0.000 0.788 119 E N 0.105 120.353 120.200 0.081 0.000 2.108 119 E HA -0.238 4.113 4.350 0.003 0.000 0.203 119 E C 1.837 178.467 176.600 0.049 0.000 1.022 119 E CA 1.570 58.002 56.400 0.054 0.000 0.823 119 E CB -0.873 28.847 29.700 0.033 0.000 0.744 119 E HN 0.463 nan 8.360 nan 0.000 0.456 120 E N -0.235 119.985 120.200 0.034 0.000 2.338 120 E HA -0.097 4.255 4.350 0.003 0.000 0.197 120 E C 1.742 178.405 176.600 0.105 0.000 1.007 120 E CA 0.604 57.011 56.400 0.012 0.000 0.849 120 E CB 0.156 29.751 29.700 -0.175 0.000 0.774 120 E HN 0.095 nan 8.360 nan 0.000 0.506 121 V N 1.429 121.384 119.914 0.068 0.000 2.719 121 V HA -0.176 3.946 4.120 0.003 0.000 0.252 121 V C 1.470 177.612 176.094 0.080 0.000 1.065 121 V CA 1.447 63.787 62.300 0.068 0.000 1.086 121 V CB -0.240 31.587 31.823 0.006 0.000 0.700 121 V HN 0.185 nan 8.190 nan 0.000 0.467 122 D N 0.475 120.921 120.400 0.077 0.000 2.117 122 D HA -0.141 4.501 4.640 0.003 0.000 0.198 122 D C 2.210 178.572 176.300 0.102 0.000 0.982 122 D CA 1.308 55.353 54.000 0.075 0.000 0.828 122 D CB -0.083 40.751 40.800 0.056 0.000 0.967 122 D HN 0.576 nan 8.370 nan 0.000 0.464 123 E N 0.590 120.870 120.200 0.134 0.000 2.072 123 E HA -0.105 4.247 4.350 0.003 0.000 0.191 123 E C 2.291 178.985 176.600 0.157 0.000 0.985 123 E CA 0.207 56.697 56.400 0.149 0.000 0.801 123 E CB -0.191 29.633 29.700 0.206 0.000 0.750 123 E HN 0.207 nan 8.360 nan 0.000 0.452 124 L N 0.668 122.036 121.223 0.242 0.000 2.189 124 L HA -0.180 4.162 4.340 0.003 0.000 0.214 124 L C 1.724 178.718 176.870 0.206 0.000 1.097 124 L CA 1.310 56.275 54.840 0.209 0.000 0.764 124 L CB 0.072 42.309 42.059 0.296 0.000 0.900 124 L HN -0.006 nan 8.230 nan 0.000 0.436 125 S N -1.156 114.661 115.700 0.196 0.000 2.512 125 S HA 0.111 4.583 4.470 0.003 0.000 0.216 125 S C 1.868 176.610 174.600 0.236 0.000 1.006 125 S CA 0.578 58.954 58.200 0.294 0.000 0.915 125 S CB 0.567 63.858 63.200 0.153 0.000 0.824 125 S HN 0.547 nan 8.310 nan 0.000 0.497 126 K N 1.099 121.583 120.400 0.140 0.000 2.486 126 K HA 0.261 4.583 4.320 0.003 0.000 0.194 126 K C 1.460 178.092 176.600 0.054 0.000 1.033 126 K CA 0.723 57.062 56.287 0.087 0.000 1.004 126 K CB -0.790 31.747 32.500 0.062 0.000 0.798 126 K HN 0.453 nan 8.250 nan 0.000 0.495 127 M N -1.113 118.524 119.600 0.062 0.000 2.514 127 M HA 0.245 4.727 4.480 0.003 0.000 0.258 127 M C 1.143 177.401 176.300 -0.070 0.000 1.159 127 M CA 0.643 55.936 55.300 -0.012 0.000 1.116 127 M CB 0.660 33.229 32.600 -0.051 0.000 1.333 127 M HN 0.512 nan 8.290 nan 0.000 0.487 128 G N 1.419 110.186 108.800 -0.055 0.000 2.728 128 G HA2 -0.134 3.827 3.960 0.003 0.000 0.294 128 G HA3 -0.134 3.827 3.960 0.003 0.000 0.294 128 G C -3.189 171.159 174.900 -0.920 0.000 1.342 128 G CA -1.280 43.566 45.100 -0.424 0.000 0.866 128 G HN 0.086 nan 8.290 nan 0.000 0.534 129 P HA 0.446 nan 4.420 nan 0.000 0.277 129 P C 0.312 177.216 177.300 -0.660 0.000 1.240 129 P CA 0.869 63.071 63.100 -1.497 0.000 0.798 129 P CB 0.952 32.048 31.700 -1.006 0.000 0.979 130 D N -0.775 119.360 120.400 -0.442 0.000 2.792 130 D HA -0.169 4.473 4.640 0.003 0.000 0.192 130 D C 0.799 177.004 176.300 -0.159 0.000 1.007 130 D CA 1.334 55.210 54.000 -0.206 0.000 1.020 130 D CB -0.914 39.779 40.800 -0.178 0.000 1.089 130 D HN 0.106 nan 8.370 nan 0.000 0.438 131 M N -0.157 119.333 119.600 -0.184 0.000 2.102 131 M HA 0.163 4.645 4.480 0.003 0.000 0.240 131 M C 1.251 177.498 176.300 -0.087 0.000 1.170 131 M CA 0.817 56.038 55.300 -0.133 0.000 1.121 131 M CB -0.901 31.617 32.600 -0.137 0.000 1.180 131 M HN -0.094 nan 8.290 nan 0.000 0.436 132 V N 1.969 121.889 119.914 0.010 0.000 2.607 132 V HA 0.071 4.192 4.120 0.003 0.000 0.289 132 V C 0.395 176.577 176.094 0.147 0.000 1.053 132 V CA -0.040 62.263 62.300 0.005 0.000 0.996 132 V CB 1.194 33.016 31.823 -0.002 0.000 0.995 132 V HN 0.443 nan 8.190 nan 0.000 0.476 133 D N 1.563 121.993 120.400 0.050 0.000 2.479 133 D HA 0.178 4.819 4.640 0.003 0.000 0.216 133 D C -0.401 175.997 176.300 0.165 0.000 1.110 133 D CA 0.582 54.661 54.000 0.130 0.000 0.841 133 D CB 1.137 41.983 40.800 0.077 0.000 1.040 133 D HN 0.648 nan 8.370 nan 0.000 0.505 134 Y N 0.279 120.573 120.300 -0.010 0.000 2.620 134 Y HA 0.461 5.012 4.550 0.003 0.000 0.331 134 Y C -2.125 173.771 175.900 -0.007 0.000 1.173 134 Y CA -1.794 56.246 58.100 -0.100 0.000 1.076 134 Y CB 0.414 38.706 38.460 -0.280 0.000 1.336 134 Y HN -0.157 nan 8.280 nan 0.000 0.459 135 I N 0.709 121.369 120.570 0.150 0.000 2.647 135 I HA 0.980 5.152 4.170 0.003 0.000 0.295 135 I C -0.363 175.908 176.117 0.256 0.000 1.078 135 I CA -1.248 60.122 61.300 0.116 0.000 1.048 135 I CB 2.619 40.650 38.000 0.053 0.000 1.239 135 I HN 1.082 nan 8.210 nan 0.000 0.421 136 G N 5.091 114.069 108.800 0.297 0.000 2.319 136 G HA2 0.521 4.483 3.960 0.003 0.000 0.308 136 G HA3 0.521 4.483 3.960 0.003 0.000 0.308 136 G C -0.165 174.780 174.900 0.076 0.000 1.117 136 G CA -0.613 44.621 45.100 0.222 0.000 0.903 136 G HN 0.748 nan 8.290 nan 0.000 0.436 137 V N 2.794 122.715 119.914 0.012 0.000 2.470 137 V HA 0.658 4.780 4.120 0.003 0.000 0.276 137 V C 1.376 177.428 176.094 -0.070 0.000 1.040 137 V CA -0.150 62.123 62.300 -0.045 0.000 1.008 137 V CB -0.049 31.730 31.823 -0.072 0.000 0.990 137 V HN 1.423 nan 8.190 nan 0.000 0.477 138 G N 5.345 114.095 108.800 -0.083 0.000 2.503 138 G HA2 -0.222 3.739 3.960 0.003 0.000 0.672 138 G HA3 -0.222 3.739 3.960 0.003 0.000 0.672 138 G C 0.194 175.043 174.900 -0.084 0.000 1.398 138 G CA 0.573 45.616 45.100 -0.095 0.000 0.914 138 G HN 1.438 nan 8.290 nan 0.000 0.509 139 T N 0.700 115.193 114.554 -0.102 0.000 2.786 139 T HA 0.594 4.945 4.350 0.003 0.000 0.283 139 T C 1.527 176.127 174.700 -0.168 0.000 0.992 139 T CA -0.547 61.498 62.100 -0.091 0.000 0.954 139 T CB 1.745 70.584 68.868 -0.049 0.000 0.934 139 T HN 0.454 nan 8.240 nan 0.000 0.440 140 L N 1.236 122.335 121.223 -0.207 0.000 2.084 140 L HA 0.289 4.631 4.340 0.003 0.000 0.202 140 L C 0.009 176.458 176.870 -0.702 0.000 1.074 140 L CA 1.215 55.762 54.840 -0.489 0.000 0.757 140 L CB -0.047 41.713 42.059 -0.499 0.000 0.918 140 L HN 0.489 nan 8.230 nan 0.000 0.444 141 F N -1.443 118.495 119.950 -0.019 0.000 2.611 141 F HA 0.479 5.007 4.527 0.003 0.000 0.324 141 F C -2.203 173.607 175.800 0.016 0.000 1.061 141 F CA -2.818 55.185 58.000 0.006 0.000 0.954 141 F CB 0.058 39.074 39.000 0.027 0.000 1.301 141 F HN -0.327 nan 8.300 nan 0.000 0.482 142 P HA 0.182 nan 4.420 nan 0.000 0.267 142 P C -0.583 176.789 177.300 0.120 0.000 1.200 142 P CA 0.085 63.262 63.100 0.130 0.000 0.772 142 P CB 0.792 32.562 31.700 0.118 0.000 0.855 143 T N 1.787 116.389 114.554 0.081 0.000 2.868 143 T HA 0.364 4.716 4.350 0.003 0.000 0.306 143 T C 0.009 174.738 174.700 0.048 0.000 1.224 143 T CA -0.516 61.628 62.100 0.074 0.000 1.012 143 T CB 0.533 69.444 68.868 0.070 0.000 1.221 143 T HN -0.019 nan 8.240 nan 0.000 0.499 144 L N 2.921 124.170 121.223 0.044 0.000 2.728 144 L HA 0.268 4.609 4.340 0.003 0.000 0.238 144 L C 2.049 178.933 176.870 0.023 0.000 1.143 144 L CA 0.608 55.465 54.840 0.029 0.000 0.937 144 L CB -0.743 41.331 42.059 0.024 0.000 1.225 144 L HN 0.695 nan 8.230 nan 0.000 0.507 145 T N -0.945 113.624 114.554 0.024 0.000 3.031 145 T HA -0.021 4.331 4.350 0.003 0.000 0.254 145 T C 1.009 175.714 174.700 0.008 0.000 1.060 145 T CA 0.411 62.519 62.100 0.014 0.000 1.135 145 T CB 0.398 69.272 68.868 0.009 0.000 0.896 145 T HN 0.007 nan 8.240 nan 0.000 0.472 146 K N 1.874 122.280 120.400 0.011 0.000 2.234 146 K HA 0.529 4.850 4.320 0.003 0.000 0.277 146 K C 0.820 177.428 176.600 0.013 0.000 1.038 146 K CA -0.146 56.147 56.287 0.010 0.000 0.888 146 K CB 0.840 33.345 32.500 0.008 0.000 1.091 146 K HN 0.013 nan 8.250 nan 0.000 0.467 147 K N 1.851 122.259 120.400 0.013 0.000 2.361 147 K HA 0.068 4.390 4.320 0.003 0.000 0.196 147 K C 0.895 177.502 176.600 0.013 0.000 1.039 147 K CA 1.445 57.740 56.287 0.013 0.000 1.001 147 K CB -1.238 31.268 32.500 0.011 0.000 0.795 147 K HN 0.860 nan 8.250 nan 0.000 0.495 154 M N -0.318 119.146 119.600 -0.227 0.000 2.188 154 M HA 0.524 5.006 4.480 0.003 0.000 0.310 154 M C 0.733 176.857 176.300 -0.293 0.000 0.993 154 M CA 1.170 56.319 55.300 -0.251 0.000 1.127 154 M CB 0.831 33.256 32.600 -0.293 0.000 1.927 154 M HN 0.844 nan 8.290 nan 0.000 0.655 155 G N 1.696 110.238 108.800 -0.429 0.000 2.796 155 G HA2 -0.313 3.648 3.960 0.003 0.000 0.226 155 G HA3 -0.313 3.648 3.960 0.003 0.000 0.226 155 G C 0.385 175.035 174.900 -0.416 0.000 1.381 155 G CA 0.534 45.308 45.100 -0.544 0.000 0.867 155 G HN 0.689 nan 8.290 nan 0.000 0.552 156 T N -1.993 112.365 114.554 -0.328 0.000 2.759 156 T HA 0.091 4.443 4.350 0.003 0.000 0.269 156 T C 2.689 177.246 174.700 -0.238 0.000 1.042 156 T CA 2.857 64.812 62.100 -0.240 0.000 1.140 156 T CB -0.547 68.215 68.868 -0.177 0.000 0.864 156 T HN 2.113 nan 8.240 nan 0.000 0.455 157 A N 1.698 124.390 122.820 -0.214 0.000 1.978 157 A HA 0.225 4.547 4.320 0.003 0.000 0.220 157 A C 2.667 180.131 177.584 -0.201 0.000 1.170 157 A CA 1.637 53.547 52.037 -0.211 0.000 0.636 157 A CB -1.496 17.443 19.000 -0.102 0.000 0.810 157 A HN 0.634 nan 8.150 nan 0.000 0.448 158 G N -0.761 107.906 108.800 -0.221 0.000 2.394 158 G HA2 0.110 4.072 3.960 0.003 0.000 0.215 158 G HA3 0.110 4.072 3.960 0.003 0.000 0.215 158 G C 1.731 176.494 174.900 -0.229 0.000 1.165 158 G CA 1.166 46.120 45.100 -0.245 0.000 0.784 158 G HN 0.725 nan 8.290 nan 0.000 0.535 159 A N 1.111 123.801 122.820 -0.216 0.000 1.877 159 A HA 0.002 4.323 4.320 0.003 0.000 0.216 159 A C 2.379 179.872 177.584 -0.152 0.000 1.186 159 A CA 1.337 53.268 52.037 -0.177 0.000 0.620 159 A CB -0.460 18.439 19.000 -0.167 0.000 0.822 159 A HN 0.351 nan 8.150 nan 0.000 0.443 160 I N -0.818 119.652 120.570 -0.167 0.000 2.194 160 I HA -0.331 3.840 4.170 0.003 0.000 0.246 160 I C 2.717 178.764 176.117 -0.116 0.000 1.093 160 I CA 1.697 62.908 61.300 -0.148 0.000 1.355 160 I CB -0.391 37.493 38.000 -0.193 0.000 1.046 160 I HN 0.320 nan 8.210 nan 0.000 0.413 161 R N -0.055 120.370 120.500 -0.124 0.000 2.193 161 R HA -0.107 4.234 4.340 0.003 0.000 0.229 161 R C 2.177 178.427 176.300 -0.083 0.000 1.110 161 R CA 0.893 56.936 56.100 -0.096 0.000 0.988 161 R CB -0.174 30.064 30.300 -0.104 0.000 0.871 161 R HN 0.275 nan 8.270 nan 0.000 0.458 162 V N 1.024 120.879 119.914 -0.098 0.000 2.283 162 V HA -0.169 3.953 4.120 0.003 0.000 0.239 162 V C 2.202 178.254 176.094 -0.070 0.000 1.035 162 V CA 1.346 63.597 62.300 -0.081 0.000 1.018 162 V CB -0.328 31.438 31.823 -0.095 0.000 0.658 162 V HN 0.257 nan 8.190 nan 0.000 0.459 163 L N 0.176 121.354 121.223 -0.074 0.000 2.197 163 L HA -0.278 4.064 4.340 0.003 0.000 0.215 163 L C 2.141 178.982 176.870 -0.050 0.000 1.095 163 L CA 1.648 56.451 54.840 -0.061 0.000 0.764 163 L CB -0.751 41.274 42.059 -0.056 0.000 0.897 163 L HN 0.395 nan 8.230 nan 0.000 0.436 164 D N -0.241 120.130 120.400 -0.048 0.000 2.194 164 D HA -0.046 4.595 4.640 0.003 0.000 0.204 164 D C 2.197 178.477 176.300 -0.033 0.000 0.964 164 D CA 1.205 55.184 54.000 -0.034 0.000 0.846 164 D CB 0.111 40.892 40.800 -0.032 0.000 0.962 164 D HN 0.279 nan 8.370 nan 0.000 0.490 165 A N 0.150 122.948 122.820 -0.038 0.000 2.016 165 A HA 0.008 4.330 4.320 0.003 0.000 0.217 165 A C 2.019 179.574 177.584 -0.050 0.000 1.162 165 A CA 0.379 52.398 52.037 -0.032 0.000 0.662 165 A CB -0.483 18.503 19.000 -0.022 0.000 0.812 165 A HN 0.218 nan 8.150 nan 0.000 0.450 166 L N -1.041 120.140 121.223 -0.071 0.000 2.622 166 L HA -0.066 4.276 4.340 0.003 0.000 0.233 166 L C 2.094 178.910 176.870 -0.090 0.000 1.156 166 L CA 0.903 55.675 54.840 -0.113 0.000 0.866 166 L CB -0.136 41.848 42.059 -0.124 0.000 0.980 166 L HN 0.430 nan 8.230 nan 0.000 0.448 167 E N -0.325 119.845 120.200 -0.050 0.000 2.378 167 E HA -0.024 4.328 4.350 0.003 0.000 0.200 167 E C 2.057 178.650 176.600 -0.012 0.000 0.882 167 E CA 0.008 56.392 56.400 -0.026 0.000 1.061 167 E CB 0.128 29.818 29.700 -0.017 0.000 1.049 167 E HN 0.064 nan 8.360 nan 0.000 0.494 168 R N 0.534 121.027 120.500 -0.012 0.000 2.211 168 R HA -0.112 4.230 4.340 0.003 0.000 0.240 168 R C 0.582 176.887 176.300 0.009 0.000 1.144 168 R CA 1.724 57.823 56.100 -0.001 0.000 0.992 168 R CB -0.142 30.156 30.300 -0.002 0.000 0.869 168 R HN 0.059 nan 8.270 nan 0.000 0.462 169 N N 0.241 118.940 118.700 -0.001 0.000 2.236 169 N HA -0.028 4.713 4.740 0.003 0.000 0.196 169 N C -0.706 174.827 175.510 0.038 0.000 1.114 169 N CA -0.008 53.052 53.050 0.016 0.000 0.859 169 N CB 0.357 38.841 38.487 -0.006 0.000 0.982 169 N HN 0.161 nan 8.380 nan 0.000 0.493 170 N N 1.176 119.894 118.700 0.029 0.000 2.652 170 N HA -0.250 4.492 4.740 0.003 0.000 0.281 170 N C -1.063 174.490 175.510 0.072 0.000 1.084 170 N CA 0.590 53.688 53.050 0.080 0.000 0.775 170 N CB -0.829 37.740 38.487 0.137 0.000 0.923 170 N HN 0.274 nan 8.380 nan 0.000 0.558 171 A N 3.586 126.280 122.820 -0.210 0.000 3.079 171 A HA 0.227 4.549 4.320 0.003 0.000 0.315 171 A C 1.325 178.602 177.584 -0.512 0.000 1.334 171 A CA -0.224 51.327 52.037 -0.810 0.000 1.048 171 A CB -0.192 18.188 19.000 -1.033 0.000 1.156 171 A HN 0.680 nan 8.150 nan 0.000 0.523 172 H N -0.815 118.173 119.070 -0.138 0.000 2.489 172 H HA -0.183 4.375 4.556 0.003 0.000 0.293 172 H C 1.326 176.677 175.328 0.038 0.000 1.066 172 H CA 1.564 57.609 56.048 -0.004 0.000 1.305 172 H CB -0.398 29.428 29.762 0.107 0.000 1.386 172 H HN 0.927 nan 8.280 nan 0.000 0.551 173 W N 0.869 121.908 121.300 -0.435 0.000 3.077 173 W HA 0.333 4.995 4.660 0.002 0.000 0.266 173 W C -0.017 176.432 176.519 -0.116 0.000 1.300 173 W CA -1.153 56.008 57.345 -0.306 0.000 1.586 173 W CB -0.565 28.636 29.460 -0.430 0.000 1.103 173 W HN 0.132 nan 8.180 nan 0.000 0.652 174 C N 5.588 124.554 119.300 -0.557 0.000 2.255 174 C HA 0.523 4.984 4.460 0.003 0.000 0.326 174 C C 0.715 175.611 174.990 -0.156 0.000 1.258 174 C CA -1.122 57.699 59.018 -0.328 0.000 1.676 174 C CB -0.482 26.945 27.740 -0.523 0.000 2.314 174 C HN 0.196 nan 8.230 nan 0.000 0.509 175 R N 3.382 123.848 120.500 -0.057 0.000 2.580 175 R HA 0.619 4.961 4.340 0.003 0.000 0.267 175 R C 0.157 176.379 176.300 -0.130 0.000 1.125 175 R CA -0.134 55.906 56.100 -0.100 0.000 1.188 175 R CB 0.459 30.661 30.300 -0.163 0.000 1.155 175 R HN 0.843 nan 8.270 nan 0.000 0.586 176 T N -2.744 111.715 114.554 -0.159 0.000 2.916 176 T HA 0.552 4.904 4.350 0.003 0.000 0.298 176 T C -0.204 174.433 174.700 -0.106 0.000 1.031 176 T CA -0.924 61.121 62.100 -0.091 0.000 0.993 176 T CB 1.512 70.349 68.868 -0.052 0.000 1.045 176 T HN 0.410 nan 8.240 nan 0.000 0.454 177 V N -0.316 119.579 119.914 -0.031 0.000 2.680 177 V HA 0.999 5.121 4.120 0.003 0.000 0.309 177 V C 0.441 176.539 176.094 0.008 0.000 1.052 177 V CA -0.836 61.467 62.300 0.005 0.000 0.908 177 V CB 1.414 33.279 31.823 0.070 0.000 1.001 177 V HN 1.294 nan 8.190 nan 0.000 0.431 178 G N 2.454 111.250 108.800 -0.008 0.000 2.400 178 G HA2 0.718 4.679 3.960 0.003 0.000 0.301 178 G HA3 0.718 4.679 3.960 0.003 0.000 0.301 178 G C -0.978 173.900 174.900 -0.036 0.000 1.154 178 G CA -0.597 44.485 45.100 -0.029 0.000 0.852 178 G HN 1.142 nan 8.290 nan 0.000 0.511 179 I N -0.263 120.278 120.570 -0.049 0.000 2.918 179 I HA 0.622 4.794 4.170 0.003 0.000 0.301 179 I C -0.262 175.832 176.117 -0.039 0.000 1.312 179 I CA -0.214 61.050 61.300 -0.059 0.000 1.007 179 I CB 2.210 40.152 38.000 -0.095 0.000 1.281 179 I HN 1.309 nan 8.210 nan 0.000 0.440 180 G N 4.152 112.941 108.800 -0.017 0.000 2.798 180 G HA2 0.416 4.378 3.960 0.003 0.000 0.658 180 G HA3 0.416 4.378 3.960 0.003 0.000 0.658 180 G C 0.405 175.382 174.900 0.129 0.000 1.148 180 G CA -0.270 44.843 45.100 0.022 0.000 1.200 180 G HN 1.928 nan 8.290 nan 0.000 0.519 181 G N -0.628 108.247 108.800 0.125 0.000 2.157 181 G HA2 -0.004 3.957 3.960 0.003 0.000 0.239 181 G HA3 -0.004 3.957 3.960 0.003 0.000 0.239 181 G C 0.412 175.469 174.900 0.262 0.000 0.982 181 G CA 0.294 45.536 45.100 0.237 0.000 0.650 181 G HN 1.556 nan 8.290 nan 0.000 0.527 182 L N 2.116 123.376 121.223 0.063 0.000 2.410 182 L HA 0.547 4.889 4.340 0.003 0.000 0.273 182 L C 0.787 177.470 176.870 -0.311 0.000 1.152 182 L CA 0.092 54.914 54.840 -0.030 0.000 0.855 182 L CB 0.108 42.143 42.059 -0.041 0.000 1.129 182 L HN 0.332 nan 8.230 nan 0.000 0.463 183 H N 3.162 122.179 119.070 -0.090 0.000 2.966 183 H HA 0.247 4.804 4.556 0.003 0.000 0.330 183 H C -1.914 173.353 175.328 -0.103 0.000 1.292 183 H CA -1.352 54.644 56.048 -0.088 0.000 1.127 183 H CB 1.447 31.151 29.762 -0.096 0.000 1.863 183 H HN 0.175 nan 8.280 nan 0.000 0.543 184 P HA -0.188 nan 4.420 nan 0.000 0.216 184 P C 0.903 178.173 177.300 -0.049 0.000 1.153 184 P CA 2.195 65.286 63.100 -0.014 0.000 0.858 184 P CB -0.031 31.669 31.700 0.001 0.000 0.789 185 D N -1.037 119.335 120.400 -0.046 0.000 2.309 185 D HA -0.158 4.483 4.640 0.003 0.000 0.212 185 D C 1.017 177.237 176.300 -0.133 0.000 0.968 185 D CA 1.116 55.067 54.000 -0.082 0.000 0.882 185 D CB -0.864 39.877 40.800 -0.098 0.000 0.918 185 D HN 0.239 nan 8.370 nan 0.000 0.503 186 N N -0.624 117.974 118.700 -0.171 0.000 2.036 186 N HA 0.049 4.791 4.740 0.003 0.000 0.228 186 N C 1.054 176.443 175.510 -0.201 0.000 1.368 186 N CA -0.341 52.562 53.050 -0.245 0.000 0.846 186 N CB -0.715 37.483 38.487 -0.481 0.000 1.145 186 N HN 0.222 nan 8.380 nan 0.000 0.502 187 I N 1.778 122.247 120.570 -0.168 0.000 2.142 187 I HA -0.281 3.890 4.170 0.003 0.000 0.240 187 I C 2.118 178.078 176.117 -0.263 0.000 1.078 187 I CA 1.757 62.967 61.300 -0.150 0.000 1.343 187 I CB -0.046 37.887 38.000 -0.111 0.000 1.046 187 I HN 0.275 nan 8.210 nan 0.000 0.405 188 E N 0.867 120.815 120.200 -0.420 0.000 2.038 188 E HA -0.331 4.020 4.350 0.003 0.000 0.195 188 E C 2.197 178.329 176.600 -0.780 0.000 1.000 188 E CA 1.410 57.346 56.400 -0.774 0.000 0.803 188 E CB -0.604 28.504 29.700 -0.986 0.000 0.750 188 E HN 0.458 nan 8.360 nan 0.000 0.448 189 R N 1.464 121.583 120.500 -0.635 0.000 2.096 189 R HA -0.184 4.157 4.340 0.003 0.000 0.240 189 R C 2.368 178.615 176.300 -0.087 0.000 1.139 189 R CA 1.810 57.798 56.100 -0.187 0.000 0.952 189 R CB -0.421 29.857 30.300 -0.036 0.000 0.854 189 R HN 0.093 nan 8.270 nan 0.000 0.436 190 V N 1.041 120.905 119.914 -0.082 0.000 2.233 190 V HA -0.265 3.856 4.120 0.003 0.000 0.247 190 V C 2.353 178.401 176.094 -0.076 0.000 1.050 190 V CA 1.731 64.019 62.300 -0.020 0.000 1.010 190 V CB -0.603 31.253 31.823 0.054 0.000 0.637 190 V HN 0.320 nan 8.190 nan 0.000 0.444 191 L N -0.836 120.310 121.223 -0.129 0.000 2.043 191 L HA -0.242 4.099 4.340 0.003 0.000 0.212 191 L C 2.243 179.108 176.870 -0.009 0.000 1.075 191 L CA 2.154 56.943 54.840 -0.086 0.000 0.752 191 L CB -1.091 40.867 42.059 -0.168 0.000 0.891 191 L HN 0.534 nan 8.230 nan 0.000 0.432 192 Y N 0.201 120.345 120.300 -0.260 0.000 2.200 192 Y HA -0.259 4.293 4.550 0.003 0.000 0.290 192 Y C 2.230 178.085 175.900 -0.075 0.000 1.137 192 Y CA 1.460 59.498 58.100 -0.103 0.000 1.163 192 Y CB 0.255 38.667 38.460 -0.080 0.000 0.988 192 Y HN 0.476 nan 8.280 nan 0.000 0.518 193 Q N -1.909 117.718 119.800 -0.288 0.000 2.247 193 Q HA 0.168 4.509 4.340 0.003 0.000 0.211 193 Q C 0.419 176.240 176.000 -0.300 0.000 0.861 193 Q CA -0.029 55.508 55.803 -0.443 0.000 0.949 193 Q CB -0.005 28.448 28.738 -0.474 0.000 1.115 193 Q HN 0.242 nan 8.270 nan 0.000 0.507 194 C N 3.161 122.353 119.300 -0.179 0.000 3.057 194 C HA 0.394 4.855 4.460 0.003 0.000 0.563 194 C C 0.573 175.504 174.990 -0.099 0.000 1.129 194 C CA -0.853 58.082 59.018 -0.138 0.000 1.284 194 C CB -1.726 25.957 27.740 -0.095 0.000 1.532 194 C HN 0.394 nan 8.230 nan 0.000 0.631 195 V N -0.241 119.594 119.914 -0.131 0.000 3.113 195 V HA 0.749 4.871 4.120 0.003 0.000 0.316 195 V C 0.138 176.218 176.094 -0.024 0.000 1.125 195 V CA -0.575 61.691 62.300 -0.056 0.000 1.026 195 V CB 1.582 33.374 31.823 -0.051 0.000 1.080 195 V HN 0.286 nan 8.190 nan 0.000 0.444 196 S N 0.641 116.368 115.700 0.045 0.000 2.600 196 S HA 0.247 4.718 4.470 0.003 0.000 0.265 196 S C 1.332 176.028 174.600 0.160 0.000 1.325 196 S CA 0.335 58.568 58.200 0.056 0.000 1.002 196 S CB 1.144 64.369 63.200 0.041 0.000 0.921 196 S HN 0.926 nan 8.310 nan 0.000 0.554 197 S N 1.988 117.754 115.700 0.109 0.000 2.423 197 S HA -0.105 4.367 4.470 0.003 0.000 0.231 197 S C 1.317 175.932 174.600 0.024 0.000 1.014 197 S CA 1.406 59.692 58.200 0.143 0.000 0.965 197 S CB -0.552 62.679 63.200 0.051 0.000 0.785 197 S HN 0.894 nan 8.310 nan 0.000 0.495 198 N N 0.456 119.157 118.700 0.002 0.000 2.314 198 N HA 0.243 4.985 4.740 0.003 0.000 0.200 198 N C 0.958 176.445 175.510 -0.039 0.000 1.135 198 N CA 0.669 53.683 53.050 -0.059 0.000 0.835 198 N CB -0.302 38.162 38.487 -0.037 0.000 0.989 198 N HN 0.219 nan 8.380 nan 0.000 0.478 199 G N 0.233 109.067 108.800 0.058 0.000 2.205 199 G HA2 -0.408 3.554 3.960 0.003 0.000 0.269 199 G HA3 -0.408 3.554 3.960 0.003 0.000 0.269 199 G C 0.942 175.896 174.900 0.091 0.000 0.977 199 G CA 0.872 46.055 45.100 0.139 0.000 0.652 199 G HN 0.507 nan 8.290 nan 0.000 0.539 200 K N -0.682 119.750 120.400 0.054 0.000 2.379 200 K HA 0.149 4.471 4.320 0.003 0.000 0.194 200 K C 1.275 177.900 176.600 0.043 0.000 1.031 200 K CA 0.076 56.387 56.287 0.040 0.000 1.037 200 K CB 0.400 32.913 32.500 0.021 0.000 0.824 200 K HN 0.383 nan 8.250 nan 0.000 0.516 201 R N 0.725 121.251 120.500 0.044 0.000 2.744 201 R HA 0.248 4.590 4.340 0.003 0.000 0.279 201 R C -1.112 175.208 176.300 0.034 0.000 0.977 201 R CA -0.254 55.864 56.100 0.031 0.000 0.906 201 R CB 1.867 32.172 30.300 0.008 0.000 1.197 201 R HN 0.054 nan 8.270 nan 0.000 0.463 202 S N 2.950 118.668 115.700 0.031 0.000 2.752 202 S HA 0.422 4.893 4.470 0.003 0.000 0.284 202 S C -0.745 173.867 174.600 0.019 0.000 1.189 202 S CA -0.975 57.240 58.200 0.026 0.000 0.835 202 S CB 0.750 63.982 63.200 0.054 0.000 1.192 202 S HN 0.470 nan 8.310 nan 0.000 0.506 203 L N 1.940 123.174 121.223 0.018 0.000 2.500 203 L HA 0.178 4.520 4.340 0.003 0.000 0.272 203 L C 0.340 177.232 176.870 0.037 0.000 1.149 203 L CA -0.049 54.799 54.840 0.013 0.000 0.897 203 L CB -0.137 41.927 42.059 0.009 0.000 1.178 203 L HN 0.754 nan 8.230 nan 0.000 0.473 204 D N 1.846 122.260 120.400 0.023 0.000 2.264 204 D HA 0.065 4.706 4.640 0.003 0.000 0.208 204 D C 0.893 177.252 176.300 0.097 0.000 0.966 204 D CA 0.909 54.945 54.000 0.061 0.000 0.864 204 D CB 0.325 41.152 40.800 0.046 0.000 0.933 204 D HN 0.715 nan 8.370 nan 0.000 0.499 205 G N -0.933 107.912 108.800 0.075 0.000 2.559 205 G HA2 0.549 4.511 3.960 0.003 0.000 0.291 205 G HA3 0.549 4.511 3.960 0.003 0.000 0.291 205 G C -1.685 173.259 174.900 0.074 0.000 1.424 205 G CA -0.833 44.328 45.100 0.103 0.000 0.786 205 G HN 0.002 nan 8.290 nan 0.000 0.485 206 I N -0.110 120.505 120.570 0.075 0.000 2.474 206 I HA 0.440 4.611 4.170 0.003 0.000 0.294 206 I C -0.641 175.496 176.117 0.033 0.000 1.005 206 I CA -0.671 60.650 61.300 0.036 0.000 1.113 206 I CB 2.103 40.113 38.000 0.016 0.000 1.289 206 I HN 0.480 nan 8.210 nan 0.000 0.436 207 C N 7.868 127.149 119.300 -0.032 0.000 2.301 207 C HA 0.722 5.184 4.460 0.003 0.000 0.323 207 C C -0.123 174.786 174.990 -0.135 0.000 1.265 207 C CA -0.321 58.623 59.018 -0.124 0.000 1.503 207 C CB 0.172 27.765 27.740 -0.246 0.000 2.195 207 C HN 0.570 nan 8.230 nan 0.000 0.477 208 V N 5.351 125.189 119.914 -0.127 0.000 2.864 208 V HA 0.882 5.004 4.120 0.003 0.000 0.314 208 V C -0.223 175.794 176.094 -0.129 0.000 1.073 208 V CA -0.158 62.057 62.300 -0.142 0.000 0.956 208 V CB 1.514 33.243 31.823 -0.155 0.000 1.023 208 V HN 0.688 nan 8.190 nan 0.000 0.435 209 V N 2.102 121.942 119.914 -0.123 0.000 3.278 209 V HA 0.107 4.228 4.120 0.003 0.000 0.215 209 V C 2.298 178.352 176.094 -0.067 0.000 1.287 209 V CA 1.780 64.029 62.300 -0.086 0.000 1.302 209 V CB 0.838 32.617 31.823 -0.074 0.000 1.228 209 V HN 1.400 nan 8.190 nan 0.000 0.523 210 S N -0.760 114.905 115.700 -0.058 0.000 2.500 210 S HA -0.228 4.244 4.470 0.003 0.000 0.239 210 S C 1.449 176.044 174.600 -0.008 0.000 0.989 210 S CA 2.126 60.321 58.200 -0.009 0.000 0.951 210 S CB -0.614 62.619 63.200 0.055 0.000 0.759 210 S HN 0.772 nan 8.310 nan 0.000 0.523 211 D N 0.415 120.756 120.400 -0.098 0.000 2.249 211 D HA 0.190 4.832 4.640 0.003 0.000 0.205 211 D C 1.600 177.876 176.300 -0.040 0.000 0.962 211 D CA 0.930 54.874 54.000 -0.092 0.000 0.860 211 D CB 0.070 40.727 40.800 -0.238 0.000 0.955 211 D HN 0.565 nan 8.370 nan 0.000 0.505 212 I N -0.352 120.191 120.570 -0.045 0.000 3.443 212 I HA -0.019 4.153 4.170 0.003 0.000 0.277 212 I C 1.697 177.802 176.117 -0.019 0.000 1.169 212 I CA -0.140 61.141 61.300 -0.031 0.000 1.419 212 I CB 0.118 38.095 38.000 -0.039 0.000 1.331 212 I HN -0.048 nan 8.210 nan 0.000 0.458 213 I N 2.058 122.616 120.570 -0.020 0.000 2.127 213 I HA -0.245 3.927 4.170 0.003 0.000 0.241 213 I C 2.447 178.565 176.117 0.001 0.000 1.075 213 I CA 1.849 63.143 61.300 -0.009 0.000 1.334 213 I CB -1.406 36.589 38.000 -0.009 0.000 1.040 213 I HN 0.170 nan 8.210 nan 0.000 0.405 214 A N 0.250 123.073 122.820 0.005 0.000 2.276 214 A HA 0.078 4.400 4.320 0.003 0.000 0.212 214 A C 1.237 178.830 177.584 0.014 0.000 1.230 214 A CA 0.095 52.139 52.037 0.012 0.000 0.844 214 A CB -0.471 18.541 19.000 0.019 0.000 0.860 214 A HN 0.324 nan 8.150 nan 0.000 0.486 215 S N -0.591 115.115 115.700 0.009 0.000 2.545 215 S HA 0.406 4.877 4.470 0.003 0.000 0.275 215 S C 1.068 175.673 174.600 0.007 0.000 1.299 215 S CA -0.588 57.618 58.200 0.009 0.000 1.048 215 S CB 0.360 63.563 63.200 0.004 0.000 0.938 215 S HN 0.401 nan 8.310 nan 0.000 0.496 216 L N 2.561 123.789 121.223 0.007 0.000 2.362 216 L HA 0.126 4.468 4.340 0.003 0.000 0.219 216 L C 0.517 177.391 176.870 0.006 0.000 1.134 216 L CA 0.780 55.624 54.840 0.007 0.000 0.807 216 L CB -0.051 42.011 42.059 0.005 0.000 0.927 216 L HN 0.614 nan 8.230 nan 0.000 0.447 217 D N -0.925 119.477 120.400 0.004 0.000 2.381 217 D HA 0.274 4.916 4.640 0.003 0.000 0.245 217 D C 0.680 176.979 176.300 -0.002 0.000 1.297 217 D CA 0.046 54.047 54.000 0.002 0.000 0.931 217 D CB 1.222 42.023 40.800 0.002 0.000 1.334 217 D HN -0.007 nan 8.370 nan 0.000 0.535 218 A N 2.924 125.741 122.820 -0.005 0.000 1.940 218 A HA 0.053 4.375 4.320 0.003 0.000 0.219 218 A C 2.200 179.773 177.584 -0.018 0.000 1.176 218 A CA 1.933 53.962 52.037 -0.014 0.000 0.631 218 A CB -0.548 18.440 19.000 -0.019 0.000 0.814 218 A HN 0.621 nan 8.150 nan 0.000 0.446 219 A N -0.070 122.740 122.820 -0.015 0.000 1.851 219 A HA -0.236 4.086 4.320 0.003 0.000 0.216 219 A C 2.149 179.726 177.584 -0.013 0.000 1.195 219 A CA 2.239 54.266 52.037 -0.017 0.000 0.622 219 A CB -0.629 18.365 19.000 -0.010 0.000 0.831 219 A HN 0.553 nan 8.150 nan 0.000 0.444 220 K N -0.451 119.945 120.400 -0.008 0.000 2.009 220 K HA -0.150 4.172 4.320 0.003 0.000 0.210 220 K C 2.307 178.903 176.600 -0.007 0.000 1.049 220 K CA 1.751 58.035 56.287 -0.006 0.000 0.929 220 K CB -0.294 32.205 32.500 -0.003 0.000 0.714 220 K HN 0.408 nan 8.250 nan 0.000 0.440 221 S N -0.045 115.650 115.700 -0.008 0.000 2.387 221 S HA -0.146 4.326 4.470 0.003 0.000 0.230 221 S C 1.799 176.389 174.600 -0.016 0.000 1.035 221 S CA 1.912 60.107 58.200 -0.009 0.000 1.014 221 S CB -0.350 62.846 63.200 -0.008 0.000 0.836 221 S HN 0.489 nan 8.310 nan 0.000 0.466 222 T N 1.260 115.802 114.554 -0.020 0.000 2.851 222 T HA 0.029 4.381 4.350 0.003 0.000 0.262 222 T C 1.799 176.488 174.700 -0.018 0.000 1.043 222 T CA 0.781 62.867 62.100 -0.024 0.000 1.140 222 T CB -0.103 68.745 68.868 -0.033 0.000 0.872 222 T HN 0.319 nan 8.240 nan 0.000 0.446 223 K N 0.786 121.177 120.400 -0.015 0.000 2.032 223 K HA -0.065 4.257 4.320 0.003 0.000 0.209 223 K C 2.229 178.825 176.600 -0.006 0.000 1.048 223 K CA 1.229 57.510 56.287 -0.009 0.000 0.927 223 K CB -0.334 32.161 32.500 -0.007 0.000 0.712 223 K HN 0.296 nan 8.250 nan 0.000 0.441 224 I N 1.126 121.693 120.570 -0.006 0.000 2.127 224 I HA -0.350 3.821 4.170 0.003 0.000 0.241 224 I C 2.246 178.361 176.117 -0.004 0.000 1.075 224 I CA 1.307 62.605 61.300 -0.004 0.000 1.334 224 I CB -0.274 37.723 38.000 -0.004 0.000 1.040 224 I HN 0.227 nan 8.210 nan 0.000 0.405 225 L N -0.255 120.962 121.223 -0.010 0.000 2.042 225 L HA -0.248 4.094 4.340 0.003 0.000 0.210 225 L C 2.817 179.687 176.870 -0.000 0.000 1.076 225 L CA 1.156 55.988 54.840 -0.013 0.000 0.749 225 L CB -0.798 41.246 42.059 -0.024 0.000 0.893 225 L HN 0.273 nan 8.230 nan 0.000 0.432 226 R N 0.527 121.027 120.500 -0.000 0.000 2.122 226 R HA -0.177 4.164 4.340 0.003 0.000 0.236 226 R C 2.261 178.571 176.300 0.016 0.000 1.129 226 R CA 1.869 57.973 56.100 0.007 0.000 0.925 226 R CB -1.399 28.901 30.300 -0.000 0.000 0.850 226 R HN 0.452 nan 8.270 nan 0.000 0.431 227 G N 1.250 110.058 108.800 0.012 0.000 2.556 227 G HA2 -0.285 3.677 3.960 0.003 0.000 0.220 227 G HA3 -0.285 3.677 3.960 0.003 0.000 0.220 227 G C 1.436 176.358 174.900 0.037 0.000 1.156 227 G CA 1.100 46.211 45.100 0.018 0.000 0.766 227 G HN 0.219 nan 8.290 nan 0.000 0.583 228 L N 0.534 121.780 121.223 0.039 0.000 2.046 228 L HA 0.045 4.387 4.340 0.003 0.000 0.208 228 L C 2.867 179.816 176.870 0.131 0.000 1.077 228 L CA 1.007 55.887 54.840 0.066 0.000 0.747 228 L CB -0.612 41.453 42.059 0.010 0.000 0.896 228 L HN 0.256 nan 8.230 nan 0.000 0.432 229 I N 0.042 120.666 120.570 0.090 0.000 2.315 229 I HA -0.241 3.931 4.170 0.003 0.000 0.248 229 I C 1.216 177.395 176.117 0.105 0.000 1.117 229 I CA 1.387 62.756 61.300 0.114 0.000 1.404 229 I CB -0.353 37.686 38.000 0.064 0.000 1.071 229 I HN 0.393 nan 8.210 nan 0.000 0.419 230 D N -0.313 120.115 120.400 0.047 0.000 2.398 230 D HA 0.051 4.693 4.640 0.003 0.000 0.210 230 D C 0.772 177.042 176.300 -0.051 0.000 1.094 230 D CA -0.233 53.766 54.000 -0.003 0.000 0.839 230 D CB -0.114 40.685 40.800 -0.002 0.000 0.963 230 D HN 0.089 nan 8.370 nan 0.000 0.506 231 K N 0.385 120.763 120.400 -0.037 0.000 2.188 231 K HA 0.171 4.493 4.320 0.003 0.000 0.246 231 K C 0.664 177.058 176.600 -0.345 0.000 1.026 231 K CA 0.755 56.985 56.287 -0.095 0.000 0.871 231 K CB 0.491 33.004 32.500 0.021 0.000 1.042 231 K HN 0.092 nan 8.250 nan 0.000 0.509 232 T N -2.245 112.078 114.554 -0.385 0.000 3.087 232 T HA 0.200 4.551 4.350 0.003 0.000 0.283 232 T C -0.828 173.573 174.700 -0.498 0.000 0.956 232 T CA -0.567 61.175 62.100 -0.597 0.000 0.894 232 T CB 0.219 68.914 68.868 -0.288 0.000 1.160 232 T HN 0.430 nan 8.240 nan 0.000 0.532 233 D N 1.527 121.806 120.400 -0.202 0.000 2.391 233 D HA 0.276 4.917 4.640 0.003 0.000 0.245 233 D C -1.652 174.846 176.300 0.330 0.000 1.069 233 D CA -0.486 53.539 54.000 0.041 0.000 0.831 233 D CB 1.674 42.477 40.800 0.006 0.000 1.204 233 D HN 0.088 nan 8.370 nan 0.000 0.503 234 Y N 2.269 122.645 120.300 0.128 0.000 2.491 234 Y HA 0.182 4.733 4.550 0.003 0.000 0.334 234 Y C -0.179 175.678 175.900 -0.071 0.000 0.969 234 Y CA -0.963 57.141 58.100 0.006 0.000 1.241 234 Y CB 0.643 38.968 38.460 -0.225 0.000 1.105 234 Y HN 0.010 nan 8.280 nan 0.000 0.503 235 K N 7.925 128.312 120.400 -0.021 0.000 2.180 235 K HA 0.067 4.388 4.320 0.003 0.000 0.250 235 K C 0.401 176.782 176.600 -0.365 0.000 1.135 235 K CA -0.130 56.002 56.287 -0.259 0.000 1.037 235 K CB -0.612 31.811 32.500 -0.128 0.000 1.624 235 K HN 0.746 nan 8.250 nan 0.000 0.382 236 F N -0.271 119.328 119.950 -0.585 0.000 2.780 236 F HA 0.140 4.668 4.527 0.003 0.000 0.299 236 F C 0.503 176.166 175.800 -0.228 0.000 1.146 236 F CA -0.517 57.114 58.000 -0.614 0.000 1.428 236 F CB 0.262 38.697 39.000 -0.942 0.000 1.115 236 F HN -0.069 nan 8.300 nan 0.000 0.583 237 V N 1.353 120.934 119.914 -0.555 0.000 2.808 237 V HA 0.329 4.451 4.120 0.003 0.000 0.308 237 V C -0.861 175.091 176.094 -0.237 0.000 1.099 237 V CA -0.935 61.205 62.300 -0.267 0.000 0.920 237 V CB 1.822 33.522 31.823 -0.206 0.000 1.014 237 V HN 0.140 nan 8.190 nan 0.000 0.425 238 N N 5.404 124.043 118.700 -0.103 0.000 3.210 238 N HA 0.386 5.128 4.740 0.003 0.000 0.314 238 N C -0.698 174.777 175.510 -0.058 0.000 1.291 238 N CA 0.348 53.351 53.050 -0.079 0.000 1.202 238 N CB -0.687 37.771 38.487 -0.049 0.000 1.475 238 N HN 0.613 nan 8.380 nan 0.000 0.554 239 I N -1.457 119.060 120.570 -0.089 0.000 2.994 239 I HA 0.388 4.559 4.170 0.003 0.000 0.306 239 I C 0.817 176.890 176.117 -0.073 0.000 1.195 239 I CA -1.597 59.675 61.300 -0.048 0.000 1.001 239 I CB 1.962 39.952 38.000 -0.016 0.000 1.244 239 I HN 0.042 nan 8.210 nan 0.000 0.437 240 G N 2.314 111.096 108.800 -0.030 0.000 2.484 240 G HA2 0.333 4.295 3.960 0.003 0.000 0.235 240 G HA3 0.333 4.295 3.960 0.003 0.000 0.235 240 G C 0.150 175.024 174.900 -0.042 0.000 1.282 240 G CA -0.009 45.072 45.100 -0.030 0.000 0.857 240 G HN 0.610 nan 8.290 nan 0.000 0.571 241 L N 0.998 122.189 121.223 -0.052 0.000 2.966 241 L HA 0.143 4.485 4.340 0.003 0.000 0.262 241 L C 1.034 177.903 176.870 -0.002 0.000 1.165 241 L CA -0.157 54.662 54.840 -0.036 0.000 0.978 241 L CB 0.304 42.310 42.059 -0.088 0.000 1.337 241 L HN 0.400 nan 8.230 nan 0.000 0.563 242 S N 0.741 116.440 115.700 -0.001 0.000 2.593 242 S HA -0.022 4.450 4.470 0.003 0.000 0.300 242 S C 0.528 175.130 174.600 0.003 0.000 1.267 242 S CA 0.156 58.361 58.200 0.008 0.000 1.065 242 S CB 0.231 63.441 63.200 0.018 0.000 0.807 242 S HN 0.154 nan 8.310 nan 0.000 0.499 243 T N 5.495 120.048 114.554 -0.000 0.000 2.817 243 T HA 0.137 4.488 4.350 0.003 0.000 0.295 243 T C 0.194 174.892 174.700 -0.003 0.000 0.958 243 T CA -0.243 61.840 62.100 -0.027 0.000 1.157 243 T CB 0.071 68.925 68.868 -0.023 0.000 0.898 243 T HN 0.315 nan 8.240 nan 0.000 0.536 244 K N 3.577 123.971 120.400 -0.010 0.000 2.244 244 K HA 0.372 4.694 4.320 0.003 0.000 0.260 244 K C 0.224 176.903 176.600 0.132 0.000 0.951 244 K CA -0.727 55.609 56.287 0.083 0.000 0.826 244 K CB 1.781 34.318 32.500 0.061 0.000 1.108 244 K HN 0.383 nan 8.250 nan 0.000 0.433 245 N N -0.309 118.492 118.700 0.168 0.000 2.273 245 N HA 0.016 4.758 4.740 0.003 0.000 0.192 245 N C -0.621 175.070 175.510 0.301 0.000 1.132 245 N CA 0.071 53.253 53.050 0.220 0.000 0.887 245 N CB 0.647 39.221 38.487 0.145 0.000 1.048 245 N HN 0.328 nan 8.380 nan 0.000 0.490 246 S N 1.658 117.509 115.700 0.252 0.000 2.465 246 S HA 0.134 4.605 4.470 0.003 0.000 0.280 246 S C 0.068 174.807 174.600 0.232 0.000 1.232 246 S CA -0.513 57.823 58.200 0.227 0.000 1.066 246 S CB 0.379 63.677 63.200 0.164 0.000 0.929 246 S HN 0.112 nan 8.310 nan 0.000 0.494 247 L N 3.315 124.633 121.223 0.159 0.000 2.554 247 L HA -0.016 4.326 4.340 0.003 0.000 0.293 247 L C 1.133 178.020 176.870 0.028 0.000 1.252 247 L CA 0.908 55.778 54.840 0.050 0.000 0.862 247 L CB -0.471 41.570 42.059 -0.030 0.000 1.113 247 L HN 0.606 nan 8.230 nan 0.000 0.510 248 T N 2.361 116.900 114.554 -0.026 0.000 2.817 248 T HA 0.222 4.574 4.350 0.003 0.000 0.295 248 T C 0.515 175.114 174.700 -0.168 0.000 0.958 248 T CA -0.258 61.711 62.100 -0.218 0.000 1.157 248 T CB -0.175 68.573 68.868 -0.199 0.000 0.898 248 T HN 0.798 nan 8.240 nan 0.000 0.536 249 T N 1.078 115.515 114.554 -0.195 0.000 2.882 249 T HA 0.178 4.530 4.350 0.003 0.000 0.287 249 T C 1.689 176.292 174.700 -0.161 0.000 1.014 249 T CA -0.747 61.271 62.100 -0.137 0.000 1.049 249 T CB 0.938 69.741 68.868 -0.108 0.000 1.001 249 T HN 0.396 nan 8.240 nan 0.000 0.525 250 T N 1.372 115.833 114.554 -0.154 0.000 2.759 250 T HA -0.119 4.233 4.350 0.003 0.000 0.269 250 T C 1.297 175.884 174.700 -0.189 0.000 1.042 250 T CA 1.902 63.880 62.100 -0.204 0.000 1.140 250 T CB -0.619 68.126 68.868 -0.204 0.000 0.864 250 T HN 0.721 nan 8.240 nan 0.000 0.455 251 D N 0.647 120.962 120.400 -0.142 0.000 2.178 251 D HA -0.038 4.604 4.640 0.003 0.000 0.201 251 D C 2.166 178.397 176.300 -0.115 0.000 0.980 251 D CA 0.858 54.788 54.000 -0.117 0.000 0.842 251 D CB -0.130 40.619 40.800 -0.086 0.000 0.948 251 D HN 0.507 nan 8.370 nan 0.000 0.472 252 E N -0.021 120.095 120.200 -0.139 0.000 2.033 252 E HA -0.021 4.331 4.350 0.003 0.000 0.189 252 E C 2.248 178.772 176.600 -0.127 0.000 0.979 252 E CA 0.275 56.588 56.400 -0.145 0.000 0.802 252 E CB 0.017 29.567 29.700 -0.249 0.000 0.763 252 E HN 0.210 nan 8.360 nan 0.000 0.449 253 I N 1.311 121.790 120.570 -0.152 0.000 2.185 253 I HA -0.371 3.800 4.170 0.003 0.000 0.246 253 I C 2.742 178.793 176.117 -0.109 0.000 1.088 253 I CA 1.408 62.635 61.300 -0.122 0.000 1.347 253 I CB -0.318 37.574 38.000 -0.180 0.000 1.041 253 I HN 0.240 nan 8.210 nan 0.000 0.415 254 Q N 0.209 119.920 119.800 -0.149 0.000 2.119 254 Q HA -0.220 4.122 4.340 0.003 0.000 0.201 254 Q C 2.314 178.274 176.000 -0.067 0.000 0.972 254 Q CA 1.970 57.700 55.803 -0.121 0.000 0.847 254 Q CB -0.022 28.632 28.738 -0.140 0.000 0.903 254 Q HN 0.352 nan 8.270 nan 0.000 0.433 255 S N -0.353 115.310 115.700 -0.062 0.000 2.406 255 S HA -0.062 4.410 4.470 0.003 0.000 0.228 255 S C 1.817 176.404 174.600 -0.021 0.000 1.020 255 S CA 0.650 58.827 58.200 -0.038 0.000 0.965 255 S CB -0.139 63.041 63.200 -0.034 0.000 0.798 255 S HN 0.413 nan 8.310 nan 0.000 0.488 256 I N 2.065 122.625 120.570 -0.017 0.000 2.142 256 I HA -0.147 4.024 4.170 0.003 0.000 0.240 256 I C 2.262 178.383 176.117 0.007 0.000 1.078 256 I CA 1.357 62.660 61.300 0.004 0.000 1.343 256 I CB -1.510 36.500 38.000 0.017 0.000 1.046 256 I HN 0.354 nan 8.210 nan 0.000 0.405 257 I N 0.614 121.193 120.570 0.015 0.000 2.208 257 I HA -0.269 3.902 4.170 0.003 0.000 0.245 257 I C 2.653 178.767 176.117 -0.005 0.000 1.097 257 I CA 1.200 62.514 61.300 0.024 0.000 1.363 257 I CB -0.518 37.517 38.000 0.058 0.000 1.051 257 I HN 0.151 nan 8.210 nan 0.000 0.413 258 S N 0.915 116.606 115.700 -0.015 0.000 2.370 258 S HA -0.167 4.305 4.470 0.003 0.000 0.226 258 S C 1.790 176.372 174.600 -0.030 0.000 1.033 258 S CA 1.374 59.560 58.200 -0.024 0.000 1.011 258 S CB -0.397 62.788 63.200 -0.026 0.000 0.852 258 S HN 0.454 nan 8.310 nan 0.000 0.457 259 N N 0.901 119.584 118.700 -0.028 0.000 2.039 259 N HA -0.113 4.629 4.740 0.003 0.000 0.193 259 N C 2.162 177.630 175.510 -0.070 0.000 1.044 259 N CA 1.861 54.885 53.050 -0.042 0.000 0.847 259 N CB -1.093 37.380 38.487 -0.024 0.000 1.030 259 N HN 0.500 nan 8.380 nan 0.000 0.422 260 T N 1.358 115.882 114.554 -0.050 0.000 2.737 260 T HA -0.101 4.251 4.350 0.003 0.000 0.269 260 T C 2.134 176.798 174.700 -0.059 0.000 1.040 260 T CA 0.932 62.999 62.100 -0.056 0.000 1.142 260 T CB -0.232 68.623 68.868 -0.021 0.000 0.861 260 T HN 0.120 nan 8.240 nan 0.000 0.456 261 L N 0.097 121.292 121.223 -0.047 0.000 2.072 261 L HA 0.074 4.415 4.340 0.003 0.000 0.205 261 L C 2.941 179.781 176.870 -0.049 0.000 1.079 261 L CA 1.626 56.438 54.840 -0.045 0.000 0.752 261 L CB -0.395 41.636 42.059 -0.046 0.000 0.906 261 L HN 0.285 nan 8.230 nan 0.000 0.436 262 K N 0.048 120.414 120.400 -0.056 0.000 2.167 262 K HA -0.084 4.238 4.320 0.003 0.000 0.203 262 K C 1.931 178.486 176.600 -0.075 0.000 1.052 262 K CA 1.054 57.310 56.287 -0.052 0.000 0.956 262 K CB 0.113 32.587 32.500 -0.043 0.000 0.735 262 K HN 0.254 nan 8.250 nan 0.000 0.451 263 A N 1.063 123.800 122.820 -0.139 0.000 1.984 263 A HA -0.000 4.321 4.320 0.003 0.000 0.214 263 A C 0.761 178.252 177.584 -0.155 0.000 1.173 263 A CA 0.727 52.615 52.037 -0.248 0.000 0.673 263 A CB -0.200 18.438 19.000 -0.604 0.000 0.830 263 A HN 0.507 nan 8.150 nan 0.000 0.453 264 R N -1.031 119.411 120.500 -0.097 0.000 3.076 264 R HA -0.105 4.236 4.340 0.003 0.000 0.261 264 R C -2.691 173.604 176.300 -0.008 0.000 0.930 264 R CA 0.377 56.458 56.100 -0.033 0.000 0.649 264 R CB -1.909 28.388 30.300 -0.005 0.000 1.350 264 R HN 0.273 nan 8.270 nan 0.000 0.453 265 P HA 0.009 nan 4.420 nan 0.000 0.268 265 P C -0.453 176.893 177.300 0.077 0.000 1.204 265 P CA -0.363 62.768 63.100 0.052 0.000 0.768 265 P CB 0.590 32.315 31.700 0.041 0.000 0.842 266 L N 5.420 126.708 121.223 0.108 0.000 2.312 266 L HA 0.247 4.589 4.340 0.003 0.000 0.287 266 L C -0.896 176.043 176.870 0.115 0.000 1.091 266 L CA -0.161 54.743 54.840 0.107 0.000 0.846 266 L CB 0.001 42.125 42.059 0.108 0.000 1.219 266 L HN 0.017 nan 8.230 nan 0.000 0.439 267 V N 5.803 125.776 119.914 0.098 0.000 2.353 267 V HA 0.260 4.382 4.120 0.003 0.000 0.264 267 V C 0.394 176.538 176.094 0.083 0.000 1.049 267 V CA -0.403 61.927 62.300 0.049 0.000 0.896 267 V CB 0.718 32.546 31.823 0.008 0.000 1.025 267 V HN 0.858 nan 8.190 nan 0.000 0.475 268 Q N 3.986 123.811 119.800 0.042 0.000 2.296 268 Q HA 0.232 4.574 4.340 0.003 0.000 0.262 268 Q C -0.951 175.019 176.000 -0.051 0.000 0.981 268 Q CA -0.337 55.508 55.803 0.070 0.000 0.905 268 Q CB 0.514 29.320 28.738 0.113 0.000 1.186 268 Q HN 0.795 nan 8.270 nan 0.000 0.399 269 H N 3.652 122.719 119.070 -0.004 0.000 2.476 269 H HA 0.419 4.976 4.556 0.003 0.000 0.328 269 H C -0.764 174.558 175.328 -0.009 0.000 1.073 269 H CA -0.345 55.691 56.048 -0.020 0.000 1.229 269 H CB 0.990 30.747 29.762 -0.009 0.000 1.432 269 H HN 0.544 nan 8.280 nan 0.000 0.477 270 I N 3.631 124.228 120.570 0.046 0.000 2.420 270 I HA 0.319 4.491 4.170 0.003 0.000 0.282 270 I C -0.036 176.099 176.117 0.030 0.000 1.019 270 I CA -0.199 61.127 61.300 0.043 0.000 1.130 270 I CB 1.253 39.265 38.000 0.021 0.000 1.262 270 I HN 0.544 nan 8.210 nan 0.000 0.454 271 T N 3.645 118.238 114.554 0.065 0.000 2.711 271 T HA 0.353 4.704 4.350 0.003 0.000 0.302 271 T C -0.757 174.006 174.700 0.106 0.000 1.373 271 T CA -0.689 61.456 62.100 0.074 0.000 1.000 271 T CB 1.245 70.181 68.868 0.113 0.000 1.483 271 T HN 0.596 nan 8.240 nan 0.000 0.499 272 N N 0.585 119.390 118.700 0.175 0.000 2.288 272 N HA 0.386 5.128 4.740 0.003 0.000 0.237 272 N C 1.655 177.209 175.510 0.075 0.000 1.311 272 N CA 0.077 53.209 53.050 0.137 0.000 0.909 272 N CB 0.326 38.923 38.487 0.183 0.000 1.167 272 N HN 0.752 nan 8.380 nan 0.000 0.476 273 K N 0.176 120.580 120.400 0.007 0.000 2.147 273 K HA -0.090 4.231 4.320 0.003 0.000 0.205 273 K C 1.907 178.464 176.600 -0.073 0.000 1.049 273 K CA 2.045 58.319 56.287 -0.021 0.000 0.936 273 K CB -1.395 31.090 32.500 -0.025 0.000 0.722 273 K HN 0.508 nan 8.250 nan 0.000 0.446 274 V N -1.543 118.251 119.914 -0.200 0.000 2.809 274 V HA -0.076 4.045 4.120 0.003 0.000 0.256 274 V C 1.886 177.800 176.094 -0.300 0.000 1.080 274 V CA 1.620 63.733 62.300 -0.311 0.000 1.102 274 V CB -1.100 30.440 31.823 -0.473 0.000 0.705 274 V HN 0.750 nan 8.190 nan 0.000 0.475 275 H N -0.919 118.194 119.070 0.071 0.000 2.586 275 H HA 0.248 4.805 4.556 0.003 0.000 0.273 275 H C 2.095 177.455 175.328 0.053 0.000 0.997 275 H CA 0.119 56.230 56.048 0.105 0.000 1.177 275 H CB 0.104 29.911 29.762 0.075 0.000 1.471 275 H HN 0.309 nan 8.280 nan 0.000 0.538 276 Q N 1.158 121.011 119.800 0.090 0.000 1.895 276 Q HA -0.192 4.150 4.340 0.003 0.000 0.217 276 Q C 1.876 177.875 176.000 -0.002 0.000 1.003 276 Q CA 1.568 57.385 55.803 0.022 0.000 0.871 276 Q CB -0.538 28.207 28.738 0.012 0.000 0.941 276 Q HN 0.381 nan 8.270 nan 0.000 0.421 277 N N 0.180 118.897 118.700 0.029 0.000 2.149 277 N HA -0.157 4.585 4.740 0.003 0.000 0.188 277 N C 1.410 176.995 175.510 0.125 0.000 1.019 277 N CA 0.891 53.968 53.050 0.045 0.000 0.857 277 N CB -0.277 38.234 38.487 0.041 0.000 0.997 277 N HN 0.123 nan 8.380 nan 0.000 0.426 278 F N 0.435 120.371 119.950 -0.023 0.000 2.206 278 F HA 0.236 4.764 4.527 0.003 0.000 0.298 278 F C 2.156 177.956 175.800 0.001 0.000 1.090 278 F CA 1.232 59.235 58.000 0.005 0.000 1.323 278 F CB -0.839 38.186 39.000 0.042 0.000 1.028 278 F HN 0.052 nan 8.300 nan 0.000 0.492 279 G N -0.373 108.378 108.800 -0.082 0.000 2.408 279 G HA2 -0.144 3.818 3.960 0.003 0.000 0.217 279 G HA3 -0.144 3.818 3.960 0.003 0.000 0.217 279 G C 1.806 176.513 174.900 -0.321 0.000 1.150 279 G CA 0.671 45.632 45.100 -0.232 0.000 0.776 279 G HN 0.516 nan 8.290 nan 0.000 0.542 280 A N 0.757 123.394 122.820 -0.305 0.000 2.067 280 A HA 0.025 4.347 4.320 0.003 0.000 0.219 280 A C 2.085 179.606 177.584 -0.106 0.000 1.158 280 A CA 1.541 53.437 52.037 -0.234 0.000 0.661 280 A CB -0.400 18.500 19.000 -0.166 0.000 0.801 280 A HN 0.509 nan 8.150 nan 0.000 0.452 281 N N -0.428 118.224 118.700 -0.081 0.000 2.207 281 N HA -0.055 4.687 4.740 0.003 0.000 0.182 281 N C 1.498 176.971 175.510 -0.062 0.000 1.020 281 N CA 1.032 54.064 53.050 -0.030 0.000 0.858 281 N CB -0.117 38.406 38.487 0.059 0.000 0.991 281 N HN 0.205 nan 8.380 nan 0.000 0.427 282 V N 1.171 120.983 119.914 -0.169 0.000 2.332 282 V HA -0.257 3.865 4.120 0.003 0.000 0.248 282 V C 2.122 178.188 176.094 -0.048 0.000 1.055 282 V CA 1.849 64.062 62.300 -0.145 0.000 1.038 282 V CB -0.833 30.849 31.823 -0.234 0.000 0.651 282 V HN 0.416 nan 8.190 nan 0.000 0.450 283 T N 0.035 114.570 114.554 -0.031 0.000 2.777 283 T HA -0.100 4.251 4.350 0.003 0.000 0.266 283 T C 1.851 176.568 174.700 0.028 0.000 1.040 283 T CA 1.052 63.168 62.100 0.027 0.000 1.141 283 T CB -0.260 68.658 68.868 0.083 0.000 0.868 283 T HN 0.140 nan 8.240 nan 0.000 0.444 284 L N 1.220 122.454 121.223 0.019 0.000 2.141 284 L HA 0.217 4.558 4.340 0.003 0.000 0.209 284 L C 2.642 179.559 176.870 0.078 0.000 1.094 284 L CA 1.162 56.026 54.840 0.040 0.000 0.763 284 L CB -1.430 40.645 42.059 0.027 0.000 0.908 284 L HN 0.243 nan 8.230 nan 0.000 0.437 285 A N -1.291 121.577 122.820 0.079 0.000 2.014 285 A HA -0.067 4.255 4.320 0.003 0.000 0.218 285 A C 1.973 179.605 177.584 0.080 0.000 1.163 285 A CA 0.811 52.937 52.037 0.148 0.000 0.652 285 A CB -0.446 18.617 19.000 0.106 0.000 0.808 285 A HN 0.396 nan 8.150 nan 0.000 0.449 286 L N -0.473 120.769 121.223 0.032 0.000 2.653 286 L HA 0.226 4.568 4.340 0.003 0.000 0.232 286 L C 1.375 178.243 176.870 -0.003 0.000 1.169 286 L CA 0.337 55.177 54.840 -0.000 0.000 0.951 286 L CB -0.322 41.739 42.059 0.004 0.000 1.181 286 L HN 0.511 nan 8.230 nan 0.000 0.460 287 G N 0.721 109.532 108.800 0.019 0.000 2.273 287 G HA2 -0.277 3.685 3.960 0.003 0.000 0.280 287 G HA3 -0.277 3.685 3.960 0.003 0.000 0.280 287 G C 0.084 174.994 174.900 0.016 0.000 1.047 287 G CA 0.522 45.634 45.100 0.019 0.000 0.869 287 G HN 0.494 nan 8.290 nan 0.000 0.502 288 S N -1.515 114.201 115.700 0.027 0.000 2.564 288 S HA 0.833 5.305 4.470 0.003 0.000 0.274 288 S C -0.297 174.330 174.600 0.045 0.000 1.124 288 S CA -0.029 58.190 58.200 0.031 0.000 0.869 288 S CB 2.078 65.294 63.200 0.027 0.000 1.105 288 S HN 1.524 nan 8.310 nan 0.000 0.472 289 S N 0.973 116.704 115.700 0.051 0.000 2.499 289 S HA 0.729 5.201 4.470 0.003 0.000 0.279 289 S C -3.026 171.621 174.600 0.078 0.000 1.219 289 S CA -1.297 56.936 58.200 0.055 0.000 1.062 289 S CB 0.499 63.729 63.200 0.049 0.000 0.978 289 S HN 0.566 nan 8.310 nan 0.000 0.489 290 P HA 0.569 nan 4.420 nan 0.000 0.301 290 P C -0.899 176.459 177.300 0.096 0.000 1.337 290 P CA -0.668 62.506 63.100 0.123 0.000 0.889 290 P CB 0.973 32.700 31.700 0.045 0.000 1.050 291 I N 3.538 124.189 120.570 0.136 0.000 2.562 291 I HA 0.355 4.526 4.170 0.003 0.000 0.301 291 I C 0.928 177.117 176.117 0.119 0.000 1.003 291 I CA -0.909 60.452 61.300 0.102 0.000 1.127 291 I CB 2.016 40.074 38.000 0.097 0.000 1.304 291 I HN 0.142 nan 8.210 nan 0.000 0.446 292 M N 3.503 123.151 119.600 0.080 0.000 2.673 292 M HA 0.130 4.612 4.480 0.003 0.000 0.334 292 M C 0.485 176.828 176.300 0.071 0.000 1.211 292 M CA -0.093 55.255 55.300 0.080 0.000 0.962 292 M CB -0.391 32.235 32.600 0.044 0.000 1.343 292 M HN 0.498 nan 8.290 nan 0.000 0.511 293 S N 1.670 117.415 115.700 0.075 0.000 2.537 293 S HA 0.072 4.543 4.470 0.003 0.000 0.286 293 S C 0.658 175.298 174.600 0.067 0.000 1.299 293 S CA 0.453 58.692 58.200 0.065 0.000 1.067 293 S CB 0.499 63.741 63.200 0.069 0.000 0.864 293 S HN 0.513 nan 8.310 nan 0.000 0.494 294 E N 3.903 124.136 120.200 0.054 0.000 2.869 294 E HA 0.280 4.631 4.350 0.003 0.000 0.207 294 E C -0.729 175.898 176.600 0.044 0.000 0.986 294 E CA -0.067 56.365 56.400 0.052 0.000 1.131 294 E CB 0.479 30.208 29.700 0.047 0.000 1.098 294 E HN 0.643 nan 8.360 nan 0.000 0.459 295 I N 1.559 122.155 120.570 0.044 0.000 2.321 295 I HA 0.087 4.258 4.170 0.003 0.000 0.291 295 I C 1.500 177.637 176.117 0.033 0.000 0.998 295 I CA -0.267 61.053 61.300 0.034 0.000 1.227 295 I CB 1.494 39.511 38.000 0.029 0.000 1.368 295 I HN 0.063 nan 8.210 nan 0.000 0.466 296 Q N 2.773 122.587 119.800 0.023 0.000 2.020 296 Q HA -0.158 4.184 4.340 0.003 0.000 0.202 296 Q C 2.106 178.112 176.000 0.010 0.000 0.982 296 Q CA 2.174 57.987 55.803 0.016 0.000 0.838 296 Q CB 0.043 28.783 28.738 0.003 0.000 0.899 296 Q HN 0.877 nan 8.270 nan 0.000 0.423 297 S N 0.666 116.370 115.700 0.006 0.000 2.440 297 S HA -0.177 4.295 4.470 0.003 0.000 0.238 297 S C 1.521 176.123 174.600 0.003 0.000 1.010 297 S CA 1.096 59.297 58.200 0.001 0.000 0.972 297 S CB -0.180 63.020 63.200 0.000 0.000 0.774 297 S HN 0.331 nan 8.310 nan 0.000 0.501 298 E N 0.593 120.800 120.200 0.013 0.000 2.170 298 E HA 0.029 4.381 4.350 0.003 0.000 0.191 298 E C 1.922 178.532 176.600 0.016 0.000 0.981 298 E CA 0.398 56.808 56.400 0.016 0.000 0.830 298 E CB -0.126 29.592 29.700 0.030 0.000 0.775 298 E HN 0.322 nan 8.360 nan 0.000 0.470 299 V N 2.345 122.276 119.914 0.027 0.000 2.313 299 V HA -0.355 3.767 4.120 0.003 0.000 0.253 299 V C 1.983 178.059 176.094 -0.030 0.000 1.070 299 V CA 1.887 64.212 62.300 0.041 0.000 1.057 299 V CB -0.441 31.417 31.823 0.059 0.000 0.653 299 V HN 0.332 nan 8.190 nan 0.000 0.450 300 N N -0.176 118.498 118.700 -0.043 0.000 2.171 300 N HA -0.109 4.633 4.740 0.003 0.000 0.184 300 N C 1.475 176.933 175.510 -0.087 0.000 1.021 300 N CA 1.462 54.465 53.050 -0.079 0.000 0.854 300 N CB -0.320 38.132 38.487 -0.058 0.000 0.994 300 N HN 0.542 nan 8.380 nan 0.000 0.426 301 D N 0.418 120.787 120.400 -0.052 0.000 2.312 301 D HA -0.068 4.574 4.640 0.003 0.000 0.211 301 D C 1.837 178.110 176.300 -0.045 0.000 0.964 301 D CA 0.225 54.199 54.000 -0.043 0.000 0.877 301 D CB 0.153 40.941 40.800 -0.021 0.000 0.924 301 D HN 0.147 nan 8.370 nan 0.000 0.515 302 L N 0.722 121.915 121.223 -0.049 0.000 2.127 302 L HA 0.132 4.473 4.340 0.003 0.000 0.203 302 L C 2.061 178.879 176.870 -0.087 0.000 1.080 302 L CA 0.841 55.669 54.840 -0.020 0.000 0.768 302 L CB -0.381 41.705 42.059 0.046 0.000 0.924 302 L HN -0.099 nan 8.230 nan 0.000 0.444 303 A N -1.326 121.326 122.820 -0.281 0.000 2.238 303 A HA 0.337 4.658 4.320 0.003 0.000 0.208 303 A C 2.038 179.449 177.584 -0.289 0.000 1.177 303 A CA 0.853 52.551 52.037 -0.565 0.000 0.804 303 A CB -0.606 17.611 19.000 -1.306 0.000 0.823 303 A HN 0.349 nan 8.150 nan 0.000 0.482 304 A N -0.459 122.263 122.820 -0.163 0.000 2.169 304 A HA 0.393 4.715 4.320 0.003 0.000 0.210 304 A C 0.833 178.379 177.584 -0.064 0.000 1.168 304 A CA -0.163 51.811 52.037 -0.104 0.000 0.813 304 A CB -0.175 18.777 19.000 -0.080 0.000 0.861 304 A HN 0.428 nan 8.150 nan 0.000 0.481 305 I N 1.527 122.073 120.570 -0.041 0.000 2.752 305 I HA 0.077 4.249 4.170 0.003 0.000 0.287 305 I C -2.128 173.988 176.117 -0.002 0.000 1.188 305 I CA -1.653 59.644 61.300 -0.005 0.000 1.427 305 I CB 0.719 38.734 38.000 0.026 0.000 1.365 305 I HN 0.068 nan 8.210 nan 0.000 0.585 306 P HA 0.011 nan 4.420 nan 0.000 0.264 306 P C -0.538 176.804 177.300 0.069 0.000 1.193 306 P CA 0.512 63.593 63.100 -0.032 0.000 0.763 306 P CB 0.132 31.850 31.700 0.030 0.000 0.810 307 H N -0.578 118.513 119.070 0.034 0.000 2.992 307 H HA -0.182 4.375 4.556 0.003 0.000 0.266 307 H C 0.586 175.959 175.328 0.076 0.000 1.200 307 H CA 0.410 56.487 56.048 0.049 0.000 1.135 307 H CB -1.944 27.841 29.762 0.039 0.000 1.282 307 H HN 0.590 nan 8.280 nan 0.000 0.351 308 A N 0.616 123.531 122.820 0.158 0.000 2.547 308 A HA 0.454 4.775 4.320 0.003 0.000 0.233 308 A C 0.751 178.505 177.584 0.283 0.000 1.067 308 A CA 1.213 53.377 52.037 0.212 0.000 0.763 308 A CB 0.450 19.556 19.000 0.176 0.000 1.007 308 A HN 0.346 nan 8.150 nan 0.000 0.506 309 T N 1.229 115.950 114.554 0.279 0.000 3.041 309 T HA 0.439 4.791 4.350 0.003 0.000 0.321 309 T C -1.202 173.412 174.700 -0.142 0.000 1.184 309 T CA -0.402 61.767 62.100 0.115 0.000 1.050 309 T CB 1.128 70.024 68.868 0.047 0.000 1.159 309 T HN 0.649 nan 8.240 nan 0.000 0.469 310 L N 3.873 124.842 121.223 -0.423 0.000 2.295 310 L HA 0.684 5.026 4.340 0.003 0.000 0.285 310 L C -1.060 175.619 176.870 -0.318 0.000 1.035 310 L CA -0.722 53.762 54.840 -0.593 0.000 0.806 310 L CB 0.973 42.460 42.059 -0.953 0.000 1.214 310 L HN 0.553 nan 8.230 nan 0.000 0.426 311 L N 6.981 128.011 121.223 -0.322 0.000 2.349 311 L HA 0.503 4.845 4.340 0.003 0.000 0.278 311 L C -1.631 175.094 176.870 -0.242 0.000 0.996 311 L CA -0.474 54.182 54.840 -0.307 0.000 0.825 311 L CB 1.600 43.373 42.059 -0.477 0.000 1.243 311 L HN 0.634 nan 8.230 nan 0.000 0.412 312 L N 4.917 126.009 121.223 -0.218 0.000 2.325 312 L HA 0.434 4.776 4.340 0.003 0.000 0.281 312 L C -0.671 176.014 176.870 -0.309 0.000 1.004 312 L CA -0.457 54.275 54.840 -0.181 0.000 0.823 312 L CB 2.063 44.087 42.059 -0.057 0.000 1.236 312 L HN 0.635 nan 8.230 nan 0.000 0.415 313 N N 0.829 119.395 118.700 -0.224 0.000 2.405 313 N HA 0.467 5.209 4.740 0.003 0.000 0.299 313 N C -0.614 174.776 175.510 -0.199 0.000 1.075 313 N CA -0.295 52.592 53.050 -0.271 0.000 0.884 313 N CB 1.882 40.267 38.487 -0.171 0.000 1.194 313 N HN 0.408 nan 8.380 nan 0.000 0.491 314 T N -0.074 114.327 114.554 -0.255 0.000 2.847 314 T HA 0.476 4.828 4.350 0.003 0.000 0.279 314 T C 1.112 175.776 174.700 -0.060 0.000 0.984 314 T CA 0.363 62.395 62.100 -0.113 0.000 0.988 314 T CB 0.883 69.680 68.868 -0.118 0.000 1.040 314 T HN 0.712 nan 8.240 nan 0.000 0.528 315 G N 0.968 109.761 108.800 -0.011 0.000 2.155 315 G HA2 -0.261 3.701 3.960 0.003 0.000 0.257 315 G HA3 -0.261 3.701 3.960 0.003 0.000 0.257 315 G C 0.376 175.290 174.900 0.023 0.000 0.983 315 G CA 0.453 45.558 45.100 0.008 0.000 0.676 315 G HN 0.863 nan 8.290 nan 0.000 0.528 316 S N -1.683 114.031 115.700 0.023 0.000 2.624 316 S HA 0.491 4.963 4.470 0.003 0.000 0.263 316 S C 1.516 176.140 174.600 0.040 0.000 1.287 316 S CA 0.350 58.572 58.200 0.036 0.000 0.990 316 S CB 1.669 64.891 63.200 0.037 0.000 0.950 316 S HN 1.012 nan 8.310 nan 0.000 0.561 317 V N 2.247 122.185 119.914 0.039 0.000 3.406 317 V HA 0.358 4.480 4.120 0.003 0.000 0.263 317 V C 1.022 177.140 176.094 0.041 0.000 1.172 317 V CA 0.946 63.268 62.300 0.036 0.000 1.140 317 V CB -0.740 31.100 31.823 0.030 0.000 0.784 317 V HN 0.892 nan 8.190 nan 0.000 0.467 318 A N 1.724 124.573 122.820 0.048 0.000 2.462 318 A HA 0.507 4.829 4.320 0.003 0.000 0.243 318 A C -2.267 175.353 177.584 0.061 0.000 1.076 318 A CA -0.878 51.191 52.037 0.052 0.000 0.773 318 A CB -0.343 18.691 19.000 0.057 0.000 1.010 318 A HN 0.392 nan 8.150 nan 0.000 0.493 319 P HA 0.190 nan 4.420 nan 0.000 0.271 319 P C -1.997 175.354 177.300 0.085 0.000 1.216 319 P CA -1.181 61.955 63.100 0.061 0.000 0.771 319 P CB 0.164 31.890 31.700 0.043 0.000 0.864 320 P HA -0.288 nan 4.420 nan 0.000 0.220 320 P C 1.367 178.736 177.300 0.115 0.000 1.155 320 P CA 1.797 65.020 63.100 0.205 0.000 0.880 320 P CB -0.229 31.606 31.700 0.225 0.000 0.790 321 E N -0.472 119.753 120.200 0.041 0.000 2.160 321 E HA -0.239 4.113 4.350 0.003 0.000 0.195 321 E C 1.879 178.431 176.600 -0.079 0.000 0.991 321 E CA 1.537 57.908 56.400 -0.048 0.000 0.810 321 E CB -0.993 28.696 29.700 -0.019 0.000 0.742 321 E HN 0.311 nan 8.360 nan 0.000 0.466 322 M N 0.586 120.175 119.600 -0.019 0.000 2.394 322 M HA 0.122 4.603 4.480 0.003 0.000 0.266 322 M C 1.847 178.150 176.300 0.004 0.000 1.098 322 M CA 1.138 56.433 55.300 -0.007 0.000 1.149 322 M CB 0.020 32.634 32.600 0.022 0.000 1.369 322 M HN 0.053 nan 8.290 nan 0.000 0.450 323 L N 0.427 121.673 121.223 0.038 0.000 2.027 323 L HA -0.125 4.217 4.340 0.003 0.000 0.206 323 L C 2.723 179.583 176.870 -0.016 0.000 1.074 323 L CA 1.743 56.642 54.840 0.098 0.000 0.745 323 L CB -1.061 41.139 42.059 0.234 0.000 0.898 323 L HN 0.422 nan 8.230 nan 0.000 0.433 324 K N 0.623 120.802 120.400 -0.368 0.000 2.059 324 K HA -0.265 4.057 4.320 0.003 0.000 0.212 324 K C 2.109 178.488 176.600 -0.367 0.000 1.050 324 K CA 1.781 57.501 56.287 -0.945 0.000 0.927 324 K CB -0.171 31.458 32.500 -1.452 0.000 0.714 324 K HN 0.298 nan 8.250 nan 0.000 0.447 325 A N 0.492 123.184 122.820 -0.213 0.000 1.972 325 A HA -0.085 4.237 4.320 0.003 0.000 0.219 325 A C 2.207 179.784 177.584 -0.012 0.000 1.169 325 A CA 1.894 53.871 52.037 -0.100 0.000 0.635 325 A CB -0.590 18.371 19.000 -0.064 0.000 0.810 325 A HN 0.528 nan 8.150 nan 0.000 0.446 326 A N -0.023 122.825 122.820 0.046 0.000 1.850 326 A HA 0.108 4.430 4.320 0.003 0.000 0.212 326 A C 2.011 179.737 177.584 0.236 0.000 1.208 326 A CA 1.043 53.183 52.037 0.172 0.000 0.609 326 A CB -0.651 18.459 19.000 0.183 0.000 0.860 326 A HN 0.407 nan 8.150 nan 0.000 0.448 327 I N -0.047 120.634 120.570 0.184 0.000 2.181 327 I HA -0.365 3.807 4.170 0.003 0.000 0.247 327 I C 2.660 178.866 176.117 0.149 0.000 1.081 327 I CA 2.148 63.576 61.300 0.213 0.000 1.340 327 I CB -0.295 37.860 38.000 0.259 0.000 1.036 327 I HN 0.421 nan 8.210 nan 0.000 0.417 328 R N 1.668 122.207 120.500 0.066 0.000 2.073 328 R HA -0.050 4.292 4.340 0.003 0.000 0.229 328 R C 2.173 178.501 176.300 0.047 0.000 1.120 328 R CA 1.699 57.813 56.100 0.023 0.000 0.967 328 R CB -0.562 29.707 30.300 -0.051 0.000 0.862 328 R HN 0.294 nan 8.270 nan 0.000 0.436 329 A N -0.735 122.120 122.820 0.058 0.000 2.014 329 A HA -0.058 4.263 4.320 0.003 0.000 0.218 329 A C 1.689 179.255 177.584 -0.032 0.000 1.163 329 A CA 0.961 52.997 52.037 -0.001 0.000 0.652 329 A CB -0.611 18.369 19.000 -0.034 0.000 0.808 329 A HN 0.501 nan 8.150 nan 0.000 0.449 330 Y N -0.251 120.070 120.300 0.036 0.000 2.420 330 Y HA -0.020 4.532 4.550 0.003 0.000 0.292 330 Y C 2.198 178.134 175.900 0.061 0.000 1.119 330 Y CA 1.324 59.456 58.100 0.053 0.000 1.229 330 Y CB -0.263 38.245 38.460 0.078 0.000 1.026 330 Y HN 0.401 nan 8.280 nan 0.000 0.554 331 N N -0.274 118.542 118.700 0.194 0.000 2.459 331 N HA -0.139 4.603 4.740 0.003 0.000 0.181 331 N C 0.736 176.308 175.510 0.104 0.000 1.046 331 N CA 0.635 53.770 53.050 0.143 0.000 0.904 331 N CB 0.091 38.643 38.487 0.109 0.000 0.964 331 N HN 0.292 nan 8.380 nan 0.000 0.444 332 D N 0.035 120.470 120.400 0.059 0.000 2.149 332 D HA -0.032 4.609 4.640 0.003 0.000 0.206 332 D C 1.644 177.952 176.300 0.013 0.000 0.967 332 D CA 0.823 54.839 54.000 0.028 0.000 0.848 332 D CB -0.067 40.730 40.800 -0.005 0.000 0.998 332 D HN -0.014 nan 8.370 nan 0.000 0.474 333 V N 1.116 121.022 119.914 -0.014 0.000 3.630 333 V HA 0.002 4.123 4.120 0.003 0.000 0.273 333 V C 0.512 176.606 176.094 -0.000 0.000 1.248 333 V CA 0.168 62.450 62.300 -0.030 0.000 1.170 333 V CB -1.032 30.740 31.823 -0.086 0.000 0.899 333 V HN 0.283 nan 8.190 nan 0.000 0.457 334 K N 0.127 120.552 120.400 0.040 0.000 3.071 334 K HA -0.192 4.130 4.320 0.003 0.000 0.265 334 K C 0.195 176.833 176.600 0.063 0.000 1.060 334 K CA 0.508 56.826 56.287 0.051 0.000 0.767 334 K CB -0.945 31.559 32.500 0.008 0.000 1.241 334 K HN 0.489 nan 8.250 nan 0.000 0.486 335 R N -0.079 120.494 120.500 0.122 0.000 2.691 335 R HA 0.426 4.767 4.340 0.003 0.000 0.259 335 R C -2.477 173.959 176.300 0.226 0.000 1.048 335 R CA -2.041 54.159 56.100 0.167 0.000 1.086 335 R CB 0.603 31.030 30.300 0.213 0.000 1.166 335 R HN -0.116 nan 8.270 nan 0.000 0.526 336 P HA 0.329 nan 4.420 nan 0.000 0.285 336 P C -0.506 176.878 177.300 0.139 0.000 1.259 336 P CA -0.136 63.074 63.100 0.183 0.000 0.794 336 P CB 0.621 32.403 31.700 0.137 0.000 0.940 337 I N 2.433 123.109 120.570 0.177 0.000 2.404 337 I HA 0.343 4.515 4.170 0.003 0.000 0.293 337 I C -0.312 175.862 176.117 0.095 0.000 0.992 337 I CA -1.100 60.275 61.300 0.126 0.000 1.149 337 I CB 1.873 40.074 38.000 0.335 0.000 1.315 337 I HN -0.028 nan 8.210 nan 0.000 0.446 338 V N 6.081 125.974 119.914 -0.035 0.000 2.459 338 V HA 0.391 4.513 4.120 0.003 0.000 0.295 338 V C -0.713 175.286 176.094 -0.158 0.000 1.029 338 V CA -0.685 61.572 62.300 -0.072 0.000 0.874 338 V CB 1.621 33.388 31.823 -0.094 0.000 0.985 338 V HN 0.460 nan 8.190 nan 0.000 0.438 339 F N 3.577 123.291 119.950 -0.395 0.000 2.493 339 F HA 0.673 5.202 4.527 0.003 0.000 0.329 339 F C -0.537 175.060 175.800 -0.338 0.000 1.126 339 F CA -0.562 57.118 58.000 -0.532 0.000 0.937 339 F CB 1.718 40.119 39.000 -0.998 0.000 1.146 339 F HN 0.537 nan 8.300 nan 0.000 0.442 340 D N 8.084 127.931 120.400 -0.922 0.000 2.420 340 D HA 0.361 5.003 4.640 0.003 0.000 0.255 340 D C -2.945 172.839 176.300 -0.860 0.000 1.185 340 D CA -2.360 51.238 54.000 -0.669 0.000 0.904 340 D CB 1.742 42.280 40.800 -0.437 0.000 1.102 340 D HN 0.109 nan 8.370 nan 0.000 0.534 341 P HA 0.127 nan 4.420 nan 0.000 0.284 341 P C 0.180 177.328 177.300 -0.254 0.000 1.343 341 P CA -0.494 62.325 63.100 -0.469 0.000 0.826 341 P CB 1.076 32.698 31.700 -0.130 0.000 0.956 342 V N 3.761 123.542 119.914 -0.221 0.000 2.800 342 V HA 0.509 4.631 4.120 0.003 0.000 0.365 342 V C 1.137 177.187 176.094 -0.073 0.000 1.527 342 V CA 0.512 62.731 62.300 -0.136 0.000 1.623 342 V CB -1.054 30.696 31.823 -0.121 0.000 1.407 342 V HN 0.889 nan 8.190 nan 0.000 0.527 347 T N -2.926 111.632 114.554 0.006 0.000 2.916 347 T HA 0.579 4.931 4.350 0.003 0.000 0.292 347 T C 0.431 175.136 174.700 0.008 0.000 1.055 347 T CA 0.193 62.297 62.100 0.007 0.000 1.009 347 T CB 2.103 70.975 68.868 0.007 0.000 1.118 347 T HN 0.041 nan 8.240 nan 0.000 0.497 348 E N 1.043 121.249 120.200 0.009 0.000 2.085 348 E HA -0.123 4.229 4.350 0.003 0.000 0.194 348 E C 1.904 178.510 176.600 0.010 0.000 0.994 348 E CA 1.813 58.219 56.400 0.009 0.000 0.801 348 E CB -0.583 29.123 29.700 0.010 0.000 0.743 348 E HN 0.821 nan 8.360 nan 0.000 0.453 349 T N 0.385 114.945 114.554 0.011 0.000 2.674 349 T HA -0.125 4.226 4.350 0.003 0.000 0.265 349 T C 2.048 176.756 174.700 0.013 0.000 1.039 349 T CA 1.371 63.479 62.100 0.013 0.000 1.150 349 T CB -0.121 68.756 68.868 0.014 0.000 0.864 349 T HN 0.139 nan 8.240 nan 0.000 0.427 350 R N 0.279 120.786 120.500 0.012 0.000 2.083 350 R HA -0.045 4.297 4.340 0.003 0.000 0.237 350 R C 2.464 178.772 176.300 0.013 0.000 1.137 350 R CA 1.291 57.398 56.100 0.012 0.000 0.951 350 R CB -0.708 29.595 30.300 0.004 0.000 0.851 350 R HN 0.273 nan 8.270 nan 0.000 0.434 351 L N 0.778 122.007 121.223 0.010 0.000 2.021 351 L HA -0.241 4.100 4.340 0.003 0.000 0.215 351 L C 1.916 178.788 176.870 0.005 0.000 1.074 351 L CA 1.793 56.639 54.840 0.010 0.000 0.760 351 L CB -0.417 41.648 42.059 0.009 0.000 0.889 351 L HN 0.203 nan 8.230 nan 0.000 0.433 352 L N -0.870 120.355 121.223 0.003 0.000 2.093 352 L HA -0.161 4.180 4.340 0.003 0.000 0.208 352 L C 2.494 179.356 176.870 -0.012 0.000 1.085 352 L CA 1.716 56.552 54.840 -0.006 0.000 0.755 352 L CB -0.947 41.113 42.059 0.001 0.000 0.904 352 L HN 0.483 nan 8.230 nan 0.000 0.435 353 L N -0.361 120.864 121.223 0.004 0.000 2.179 353 L HA -0.055 4.286 4.340 0.003 0.000 0.208 353 L C 2.099 178.974 176.870 0.009 0.000 1.096 353 L CA 1.402 56.249 54.840 0.012 0.000 0.779 353 L CB -0.577 41.504 42.059 0.036 0.000 0.922 353 L HN 0.161 nan 8.230 nan 0.000 0.443 354 N N 0.490 119.209 118.700 0.031 0.000 2.109 354 N HA -0.143 4.599 4.740 0.003 0.000 0.188 354 N C 1.590 177.083 175.510 -0.028 0.000 1.034 354 N CA 1.770 54.866 53.050 0.076 0.000 0.846 354 N CB -0.549 38.005 38.487 0.111 0.000 1.010 354 N HN 0.518 nan 8.380 nan 0.000 0.425 355 N N 0.698 119.371 118.700 -0.044 0.000 2.192 355 N HA -0.178 4.564 4.740 0.003 0.000 0.188 355 N C 1.594 177.009 175.510 -0.158 0.000 1.013 355 N CA 0.854 53.858 53.050 -0.077 0.000 0.863 355 N CB 0.010 38.467 38.487 -0.050 0.000 0.990 355 N HN 0.287 nan 8.380 nan 0.000 0.430 356 K N 1.027 121.307 120.400 -0.200 0.000 2.228 356 K HA 0.013 4.335 4.320 0.003 0.000 0.202 356 K C 1.711 177.836 176.600 -0.790 0.000 1.051 356 K CA 0.417 56.477 56.287 -0.380 0.000 0.960 356 K CB 0.190 32.530 32.500 -0.267 0.000 0.743 356 K HN 0.166 nan 8.250 nan 0.000 0.458 357 L N 0.717 121.647 121.223 -0.488 0.000 2.179 357 L HA -0.060 4.282 4.340 0.003 0.000 0.208 357 L C 1.861 178.574 176.870 -0.262 0.000 1.096 357 L CA 0.575 55.183 54.840 -0.386 0.000 0.779 357 L CB -0.128 41.953 42.059 0.037 0.000 0.922 357 L HN 0.171 nan 8.230 nan 0.000 0.443 358 L N -0.201 120.861 121.223 -0.269 0.000 2.622 358 L HA -0.071 4.271 4.340 0.003 0.000 0.233 358 L C 2.102 178.878 176.870 -0.157 0.000 1.156 358 L CA 0.986 55.703 54.840 -0.205 0.000 0.866 358 L CB -0.554 41.370 42.059 -0.225 0.000 0.980 358 L HN 0.383 nan 8.230 nan 0.000 0.448 359 T N -5.396 109.040 114.554 -0.197 0.000 3.054 359 T HA 0.116 4.467 4.350 0.003 0.000 0.255 359 T C 1.355 176.140 174.700 0.142 0.000 1.035 359 T CA -0.112 61.972 62.100 -0.026 0.000 0.941 359 T CB -0.183 68.661 68.868 -0.041 0.000 1.026 359 T HN 0.192 nan 8.240 nan 0.000 0.533 360 F N 1.691 121.624 119.950 -0.028 0.000 2.335 360 F HA 0.423 4.951 4.527 0.003 0.000 0.296 360 F C 1.809 177.526 175.800 -0.139 0.000 1.091 360 F CA 0.139 58.112 58.000 -0.044 0.000 1.399 360 F CB 0.384 39.387 39.000 0.004 0.000 1.067 360 F HN 0.508 nan 8.300 nan 0.000 0.520 361 G N -1.116 107.607 108.800 -0.128 0.000 2.570 361 G HA2 0.273 4.235 3.960 0.003 0.000 0.310 361 G HA3 0.273 4.235 3.960 0.003 0.000 0.310 361 G C -1.922 172.641 174.900 -0.561 0.000 1.266 361 G CA -0.503 44.438 45.100 -0.265 0.000 0.825 361 G HN -0.256 nan 8.290 nan 0.000 0.483 362 Q N 0.153 119.672 119.800 -0.469 0.000 2.333 362 Q HA 0.521 4.863 4.340 0.003 0.000 0.265 362 Q C -1.435 174.230 176.000 -0.558 0.000 0.989 362 Q CA -0.411 55.071 55.803 -0.535 0.000 0.842 362 Q CB 1.455 29.969 28.738 -0.372 0.000 1.262 362 Q HN 0.375 nan 8.270 nan 0.000 0.451 363 F N 0.747 120.556 119.950 -0.234 0.000 2.420 363 F HA 0.196 4.724 4.527 0.003 0.000 0.342 363 F C 1.717 177.464 175.800 -0.089 0.000 1.113 363 F CA -0.518 57.406 58.000 -0.126 0.000 1.059 363 F CB 1.483 40.420 39.000 -0.105 0.000 1.128 363 F HN 0.491 nan 8.300 nan 0.000 0.475 364 S N 0.848 116.717 115.700 0.281 0.000 2.383 364 S HA -0.176 4.296 4.470 0.003 0.000 0.229 364 S C 0.342 175.091 174.600 0.248 0.000 1.030 364 S CA 0.695 59.100 58.200 0.341 0.000 1.002 364 S CB -0.070 63.318 63.200 0.313 0.000 0.829 364 S HN 0.698 nan 8.310 nan 0.000 0.467 365 C N 0.715 120.131 119.300 0.193 0.000 2.782 365 C HA 0.664 5.125 4.460 0.003 0.000 0.328 365 C C -1.473 173.574 174.990 0.094 0.000 1.145 365 C CA -1.157 57.945 59.018 0.140 0.000 1.358 365 C CB 0.236 28.037 27.740 0.101 0.000 1.841 365 C HN 0.432 nan 8.230 nan 0.000 0.477 366 I N 5.478 126.105 120.570 0.095 0.000 2.382 366 I HA 0.433 4.605 4.170 0.003 0.000 0.286 366 I C -0.342 175.798 176.117 0.038 0.000 1.002 366 I CA -0.213 61.131 61.300 0.073 0.000 1.135 366 I CB 1.374 39.426 38.000 0.087 0.000 1.288 366 I HN 0.584 nan 8.210 nan 0.000 0.448 367 K N 6.128 126.511 120.400 -0.028 0.000 2.425 367 K HA 0.714 5.036 4.320 0.003 0.000 0.259 367 K C -0.697 175.857 176.600 -0.078 0.000 0.978 367 K CA -0.304 55.953 56.287 -0.049 0.000 0.883 367 K CB 1.685 34.129 32.500 -0.092 0.000 1.110 367 K HN 0.807 nan 8.250 nan 0.000 0.436 368 G N 2.262 111.043 108.800 -0.032 0.000 3.015 368 G HA2 0.375 4.337 3.960 0.003 0.000 0.281 368 G HA3 0.375 4.337 3.960 0.003 0.000 0.281 368 G C -1.228 173.667 174.900 -0.008 0.000 1.386 368 G CA -0.889 44.188 45.100 -0.037 0.000 0.959 368 G HN 0.736 nan 8.290 nan 0.000 0.522 369 N N -2.268 116.431 118.700 -0.002 0.000 2.619 369 N HA 0.383 5.124 4.740 0.003 0.000 0.294 369 N C 1.494 177.032 175.510 0.046 0.000 1.279 369 N CA 0.196 53.259 53.050 0.022 0.000 0.867 369 N CB 1.039 39.531 38.487 0.007 0.000 1.329 369 N HN 0.556 nan 8.380 nan 0.000 0.557 370 S N -0.140 115.598 115.700 0.062 0.000 2.425 370 S HA -0.328 4.144 4.470 0.003 0.000 0.256 370 S C 1.582 176.217 174.600 0.057 0.000 1.101 370 S CA 2.163 60.408 58.200 0.076 0.000 1.188 370 S CB -1.424 61.819 63.200 0.072 0.000 1.085 370 S HN 0.577 nan 8.310 nan 0.000 0.439 371 S N 2.082 117.805 115.700 0.039 0.000 2.357 371 S HA -0.014 4.457 4.470 0.003 0.000 0.221 371 S C 1.960 176.576 174.600 0.027 0.000 1.031 371 S CA 1.147 59.365 58.200 0.030 0.000 0.982 371 S CB -0.445 62.767 63.200 0.020 0.000 0.853 371 S HN 0.727 nan 8.310 nan 0.000 0.458 372 E N 0.765 120.975 120.200 0.018 0.000 2.150 372 E HA -0.051 4.300 4.350 0.003 0.000 0.193 372 E C 1.674 178.291 176.600 0.028 0.000 0.985 372 E CA 0.664 57.070 56.400 0.010 0.000 0.814 372 E CB -0.097 29.592 29.700 -0.018 0.000 0.752 372 E HN 0.329 nan 8.360 nan 0.000 0.466 373 I N 0.884 121.481 120.570 0.045 0.000 2.277 373 I HA -0.172 4.000 4.170 0.003 0.000 0.243 373 I C 2.329 178.487 176.117 0.068 0.000 1.094 373 I CA 1.006 62.346 61.300 0.067 0.000 1.393 373 I CB -0.859 37.195 38.000 0.090 0.000 1.078 373 I HN 0.170 nan 8.210 nan 0.000 0.417 374 L N 0.522 121.781 121.223 0.060 0.000 2.013 374 L HA -0.210 4.132 4.340 0.003 0.000 0.212 374 L C 2.592 179.491 176.870 0.049 0.000 1.073 374 L CA 1.852 56.723 54.840 0.051 0.000 0.753 374 L CB -1.228 40.857 42.059 0.044 0.000 0.890 374 L HN 0.308 nan 8.230 nan 0.000 0.432 375 G N -0.408 108.418 108.800 0.044 0.000 2.418 375 G HA2 -0.210 3.752 3.960 0.003 0.000 0.217 375 G HA3 -0.210 3.752 3.960 0.003 0.000 0.217 375 G C 1.656 176.589 174.900 0.055 0.000 1.158 375 G CA 0.425 45.550 45.100 0.041 0.000 0.771 375 G HN 0.223 nan 8.290 nan 0.000 0.545 376 L N 0.561 121.824 121.223 0.067 0.000 2.093 376 L HA -0.007 4.335 4.340 0.003 0.000 0.208 376 L C 3.221 180.183 176.870 0.154 0.000 1.085 376 L CA 0.945 55.847 54.840 0.104 0.000 0.755 376 L CB -0.157 41.952 42.059 0.083 0.000 0.904 376 L HN 0.314 nan 8.230 nan 0.000 0.435 377 A N -0.977 121.911 122.820 0.114 0.000 2.168 377 A HA -0.108 4.214 4.320 0.003 0.000 0.215 377 A C 0.714 178.337 177.584 0.064 0.000 1.152 377 A CA 0.347 52.442 52.037 0.097 0.000 0.716 377 A CB -0.254 18.791 19.000 0.075 0.000 0.794 377 A HN 0.543 nan 8.150 nan 0.000 0.465 378 E N -2.642 117.594 120.200 0.059 0.000 2.266 378 E HA -0.190 4.161 4.350 0.003 0.000 0.209 378 E C 0.318 176.934 176.600 0.026 0.000 1.286 378 E CA 0.063 56.486 56.400 0.037 0.000 0.677 378 E CB -2.713 27.003 29.700 0.027 0.000 1.173 378 E HN 0.896 nan 8.360 nan 0.000 0.384 395 N N 0.080 118.787 118.700 0.012 0.000 2.474 395 N HA 0.308 5.050 4.740 0.003 0.000 0.224 395 N C 1.125 176.574 175.510 -0.102 0.000 1.092 395 N CA 0.732 53.786 53.050 0.007 0.000 0.844 395 N CB 0.142 38.610 38.487 -0.030 0.000 1.381 395 N HN 0.607 nan 8.380 nan 0.000 0.458 396 E N 0.437 120.575 120.200 -0.103 0.000 2.150 396 E HA -0.137 4.214 4.350 0.003 0.000 0.193 396 E C 1.517 178.038 176.600 -0.132 0.000 0.985 396 E CA 0.537 56.853 56.400 -0.139 0.000 0.814 396 E CB 0.052 29.698 29.700 -0.091 0.000 0.752 396 E HN 0.162 nan 8.360 nan 0.000 0.466 397 L N 1.328 122.506 121.223 -0.075 0.000 1.970 397 L HA -0.205 4.136 4.340 0.003 0.000 0.212 397 L C 2.132 178.966 176.870 -0.061 0.000 1.071 397 L CA 1.677 56.487 54.840 -0.049 0.000 0.751 397 L CB -0.613 41.439 42.059 -0.012 0.000 0.889 397 L HN 0.118 nan 8.230 nan 0.000 0.432 398 L N -0.908 120.291 121.223 -0.040 0.000 2.081 398 L HA -0.300 4.042 4.340 0.003 0.000 0.212 398 L C 2.559 179.331 176.870 -0.165 0.000 1.080 398 L CA 1.605 56.443 54.840 -0.004 0.000 0.754 398 L CB -0.580 41.599 42.059 0.199 0.000 0.893 398 L HN 0.365 nan 8.230 nan 0.000 0.433 399 I N -0.789 119.518 120.570 -0.439 0.000 2.179 399 I HA -0.313 3.859 4.170 0.003 0.000 0.242 399 I C 2.685 178.678 176.117 -0.207 0.000 1.088 399 I CA 1.352 62.349 61.300 -0.505 0.000 1.357 399 I CB -0.430 37.207 38.000 -0.606 0.000 1.051 399 I HN 0.437 nan 8.210 nan 0.000 0.409 400 Q N 1.042 120.753 119.800 -0.148 0.000 2.096 400 Q HA -0.230 4.112 4.340 0.003 0.000 0.204 400 Q C 2.326 178.303 176.000 -0.038 0.000 0.982 400 Q CA 2.046 57.801 55.803 -0.081 0.000 0.850 400 Q CB -0.018 28.681 28.738 -0.065 0.000 0.901 400 Q HN 0.547 nan 8.270 nan 0.000 0.422 401 A N -0.011 122.795 122.820 -0.024 0.000 1.873 401 A HA -0.157 4.165 4.320 0.003 0.000 0.215 401 A C 2.199 179.814 177.584 0.052 0.000 1.186 401 A CA 1.901 53.951 52.037 0.022 0.000 0.616 401 A CB -0.967 18.055 19.000 0.036 0.000 0.823 401 A HN 0.481 nan 8.150 nan 0.000 0.442 402 T N 0.356 114.940 114.554 0.051 0.000 2.803 402 T HA -0.145 4.207 4.350 0.003 0.000 0.269 402 T C 1.823 176.583 174.700 0.099 0.000 1.052 402 T CA 1.669 63.830 62.100 0.101 0.000 1.136 402 T CB -0.179 68.773 68.868 0.140 0.000 0.864 402 T HN 0.527 nan 8.240 nan 0.000 0.467 403 K N 0.682 121.116 120.400 0.056 0.000 2.044 403 K HA 0.132 4.453 4.320 0.003 0.000 0.204 403 K C 2.300 178.957 176.600 0.095 0.000 1.049 403 K CA 0.868 57.191 56.287 0.061 0.000 0.945 403 K CB -0.349 32.152 32.500 0.003 0.000 0.724 403 K HN 0.331 nan 8.250 nan 0.000 0.440 404 I N 1.224 121.837 120.570 0.072 0.000 2.194 404 I HA -0.281 3.890 4.170 0.003 0.000 0.246 404 I C 2.317 178.517 176.117 0.138 0.000 1.093 404 I CA 1.112 62.467 61.300 0.092 0.000 1.355 404 I CB -0.316 37.718 38.000 0.058 0.000 1.046 404 I HN -0.094 nan 8.210 nan 0.000 0.413 405 V N 0.729 120.736 119.914 0.155 0.000 2.453 405 V HA -0.214 3.908 4.120 0.003 0.000 0.247 405 V C 2.625 178.867 176.094 0.247 0.000 1.048 405 V CA 1.818 64.256 62.300 0.231 0.000 1.049 405 V CB -0.686 31.261 31.823 0.207 0.000 0.672 405 V HN 0.482 nan 8.190 nan 0.000 0.457 406 A N -0.841 122.096 122.820 0.195 0.000 1.898 406 A HA -0.183 4.139 4.320 0.003 0.000 0.216 406 A C 2.103 179.788 177.584 0.169 0.000 1.181 406 A CA 1.765 53.911 52.037 0.183 0.000 0.620 406 A CB -0.596 18.503 19.000 0.165 0.000 0.819 406 A HN 0.530 nan 8.150 nan 0.000 0.442 407 F N 0.297 120.256 119.950 0.014 0.000 2.163 407 F HA -0.039 4.490 4.527 0.003 0.000 0.297 407 F C 2.197 177.930 175.800 -0.110 0.000 1.094 407 F CA 1.922 59.899 58.000 -0.038 0.000 1.290 407 F CB -0.022 38.953 39.000 -0.041 0.000 1.017 407 F HN 0.159 nan 8.300 nan 0.000 0.483 408 K N 0.072 120.424 120.400 -0.080 0.000 2.001 408 K HA -0.254 4.068 4.320 0.003 0.000 0.214 408 K C 1.403 177.643 176.600 -0.600 0.000 1.050 408 K CA 2.350 58.403 56.287 -0.390 0.000 0.934 408 K CB -0.746 31.498 32.500 -0.427 0.000 0.718 408 K HN 0.420 nan 8.250 nan 0.000 0.443 409 Y N 1.142 121.341 120.300 -0.168 0.000 2.470 409 Y HA 0.203 4.754 4.550 0.003 0.000 0.284 409 Y C -0.385 175.355 175.900 -0.267 0.000 1.188 409 Y CA -0.304 57.679 58.100 -0.194 0.000 1.269 409 Y CB 0.365 38.770 38.460 -0.092 0.000 1.094 409 Y HN -0.093 nan 8.280 nan 0.000 0.518 410 K N 1.569 121.819 120.400 -0.249 0.000 4.418 410 K HA -0.220 4.101 4.320 0.003 0.000 0.285 410 K C -0.191 176.388 176.600 -0.036 0.000 0.874 410 K CA 1.065 57.203 56.287 -0.248 0.000 0.844 410 K CB -1.421 30.674 32.500 -0.675 0.000 1.691 410 K HN 0.425 nan 8.250 nan 0.000 0.433 411 T N -1.324 113.278 114.554 0.081 0.000 2.802 411 T HA 0.415 4.766 4.350 0.003 0.000 0.311 411 T C -0.886 173.925 174.700 0.185 0.000 1.405 411 T CA -0.601 61.586 62.100 0.145 0.000 1.016 411 T CB 1.605 70.558 68.868 0.141 0.000 1.352 411 T HN 0.020 nan 8.240 nan 0.000 0.498 412 V N 2.891 122.935 119.914 0.217 0.000 2.508 412 V HA 0.604 4.725 4.120 0.003 0.000 0.281 412 V C 0.751 176.963 176.094 0.195 0.000 1.041 412 V CA -0.204 62.238 62.300 0.236 0.000 1.016 412 V CB 0.405 32.391 31.823 0.271 0.000 0.984 412 V HN 1.002 nan 8.190 nan 0.000 0.478 413 A N 5.470 128.408 122.820 0.197 0.000 2.318 413 A HA 0.826 5.147 4.320 0.003 0.000 0.324 413 A C -0.672 177.012 177.584 0.167 0.000 1.170 413 A CA -0.517 51.619 52.037 0.165 0.000 0.810 413 A CB 1.433 20.531 19.000 0.164 0.000 1.198 413 A HN 0.629 nan 8.150 nan 0.000 0.484 414 V N 0.975 120.962 119.914 0.121 0.000 2.628 414 V HA 0.588 4.710 4.120 0.003 0.000 0.306 414 V C -0.374 175.779 176.094 0.100 0.000 1.045 414 V CA -0.554 61.810 62.300 0.106 0.000 0.905 414 V CB 1.517 33.368 31.823 0.046 0.000 0.997 414 V HN 1.106 nan 8.190 nan 0.000 0.436 415 C N 4.584 123.960 119.300 0.126 0.000 2.442 415 C HA 0.715 5.176 4.460 0.003 0.000 0.335 415 C C 0.393 175.417 174.990 0.056 0.000 1.134 415 C CA -0.228 58.863 59.018 0.121 0.000 1.344 415 C CB 0.265 28.140 27.740 0.225 0.000 1.956 415 C HN 1.061 nan 8.230 nan 0.000 0.438 416 T N 3.229 117.793 114.554 0.017 0.000 2.909 416 T HA 0.860 5.211 4.350 0.003 0.000 0.289 416 T C 0.431 175.127 174.700 -0.006 0.000 1.005 416 T CA 0.334 62.424 62.100 -0.017 0.000 1.084 416 T CB 1.686 70.541 68.868 -0.021 0.000 0.975 416 T HN 1.657 nan 8.240 nan 0.000 0.509 417 G N 0.016 108.798 108.800 -0.030 0.000 2.500 417 G HA2 0.526 4.488 3.960 0.003 0.000 0.299 417 G HA3 0.526 4.488 3.960 0.003 0.000 0.299 417 G C 0.505 175.383 174.900 -0.036 0.000 1.242 417 G CA 0.225 45.325 45.100 -0.000 0.000 0.859 417 G HN 0.758 nan 8.290 nan 0.000 0.481 418 E N -0.892 119.297 120.200 -0.019 0.000 2.118 418 E HA 0.178 4.530 4.350 0.003 0.000 0.195 418 E C 0.565 176.949 176.600 -0.360 0.000 0.992 418 E CA 1.186 57.492 56.400 -0.156 0.000 0.804 418 E CB -0.372 29.253 29.700 -0.125 0.000 0.741 418 E HN 0.384 nan 8.360 nan 0.000 0.458 419 F N 0.687 120.526 119.950 -0.185 0.000 2.450 419 F HA 0.412 4.941 4.527 0.003 0.000 0.332 419 F C -0.044 175.398 175.800 -0.597 0.000 1.093 419 F CA -1.097 56.684 58.000 -0.366 0.000 1.003 419 F CB 2.087 40.814 39.000 -0.454 0.000 1.151 419 F HN -0.064 nan 8.300 nan 0.000 0.474 420 D N 3.546 123.750 120.400 -0.326 0.000 2.303 420 D HA 0.267 4.909 4.640 0.003 0.000 0.236 420 D C -0.826 175.297 176.300 -0.295 0.000 1.068 420 D CA -0.067 53.759 54.000 -0.289 0.000 0.830 420 D CB 1.441 42.191 40.800 -0.084 0.000 1.109 420 D HN 0.233 nan 8.370 nan 0.000 0.496 421 F N 1.709 121.739 119.950 0.133 0.000 2.421 421 F HA 0.462 4.990 4.527 0.003 0.000 0.337 421 F C 0.374 176.251 175.800 0.129 0.000 1.105 421 F CA -1.052 57.024 58.000 0.127 0.000 1.049 421 F CB 1.198 40.262 39.000 0.107 0.000 1.139 421 F HN 0.070 nan 8.300 nan 0.000 0.479 422 I N 2.892 123.674 120.570 0.352 0.000 2.439 422 I HA 0.526 4.698 4.170 0.003 0.000 0.285 422 I C -0.388 175.964 176.117 0.392 0.000 1.021 422 I CA -0.497 60.996 61.300 0.323 0.000 1.091 422 I CB 1.645 39.796 38.000 0.253 0.000 1.242 422 I HN 0.616 nan 8.210 nan 0.000 0.439 423 A N 3.557 126.559 122.820 0.303 0.000 2.324 423 A HA 0.729 5.051 4.320 0.003 0.000 0.330 423 A C -0.956 176.716 177.584 0.146 0.000 1.165 423 A CA -0.474 51.677 52.037 0.191 0.000 0.813 423 A CB 0.959 20.036 19.000 0.129 0.000 1.197 423 A HN 0.610 nan 8.150 nan 0.000 0.484 424 D N 1.977 122.309 120.400 -0.113 0.000 2.392 424 D HA 0.465 5.107 4.640 0.003 0.000 0.228 424 D C 0.639 176.926 176.300 -0.022 0.000 1.074 424 D CA 0.125 54.043 54.000 -0.136 0.000 0.838 424 D CB 1.156 41.618 40.800 -0.563 0.000 1.067 424 D HN 0.495 nan 8.370 nan 0.000 0.511 425 G N 2.198 111.059 108.800 0.101 0.000 3.707 425 G HA2 0.012 3.973 3.960 0.003 0.000 0.286 425 G HA3 0.012 3.973 3.960 0.003 0.000 0.286 425 G C 1.121 176.126 174.900 0.175 0.000 1.112 425 G CA 0.083 45.290 45.100 0.177 0.000 0.861 425 G HN 0.520 nan 8.290 nan 0.000 0.534 426 T N -0.718 113.948 114.554 0.187 0.000 3.014 426 T HA 0.048 4.399 4.350 0.003 0.000 0.263 426 T C 1.440 176.329 174.700 0.314 0.000 1.078 426 T CA 0.204 62.483 62.100 0.299 0.000 1.135 426 T CB -0.189 68.879 68.868 0.334 0.000 0.895 426 T HN 0.589 nan 8.240 nan 0.000 0.480 427 I N 2.105 122.801 120.570 0.210 0.000 6.945 427 I HA -0.269 3.903 4.170 0.003 0.000 0.126 427 I C 0.384 176.603 176.117 0.170 0.000 1.748 427 I CA 0.586 61.999 61.300 0.189 0.000 2.254 427 I CB -2.204 35.945 38.000 0.249 0.000 3.408 427 I HN 0.474 nan 8.210 nan 0.000 0.230 428 E N 0.303 120.571 120.200 0.115 0.000 2.885 428 E HA -0.314 4.037 4.350 0.003 0.000 0.267 428 E C 1.256 177.880 176.600 0.041 0.000 1.100 428 E CA 0.995 57.430 56.400 0.058 0.000 0.779 428 E CB -1.273 28.450 29.700 0.037 0.000 1.383 428 E HN 1.278 nan 8.360 nan 0.000 0.443 429 G N 0.311 109.163 108.800 0.088 0.000 2.182 429 G HA2 -0.316 3.645 3.960 0.003 0.000 0.248 429 G HA3 -0.316 3.645 3.960 0.003 0.000 0.248 429 G C -0.082 174.806 174.900 -0.020 0.000 1.042 429 G CA 0.468 45.529 45.100 -0.065 0.000 0.775 429 G HN 0.058 nan 8.290 nan 0.000 0.501 430 K N 0.037 120.515 120.400 0.130 0.000 2.227 430 K HA 0.562 4.884 4.320 0.003 0.000 0.280 430 K C -0.110 176.674 176.600 0.306 0.000 1.041 430 K CA -0.508 55.860 56.287 0.135 0.000 0.905 430 K CB 1.208 33.771 32.500 0.105 0.000 1.068 430 K HN 0.623 nan 8.250 nan 0.000 0.470 431 Y N -1.610 118.752 120.300 0.104 0.000 2.492 431 Y HA 0.634 5.186 4.550 0.003 0.000 0.346 431 Y C -0.502 175.445 175.900 0.078 0.000 0.997 431 Y CA -1.184 56.997 58.100 0.135 0.000 1.025 431 Y CB 1.606 40.165 38.460 0.164 0.000 1.263 431 Y HN 0.523 nan 8.280 nan 0.000 0.454 432 S N 2.836 118.624 115.700 0.147 0.000 2.579 432 S HA 0.674 5.146 4.470 0.003 0.000 0.272 432 S C -1.480 173.184 174.600 0.107 0.000 1.141 432 S CA -1.134 57.099 58.200 0.055 0.000 0.843 432 S CB 1.336 64.548 63.200 0.021 0.000 1.122 432 S HN 0.866 nan 8.310 nan 0.000 0.468 433 L N 2.867 124.138 121.223 0.079 0.000 2.367 433 L HA 0.268 4.609 4.340 0.003 0.000 0.275 433 L C 1.172 178.084 176.870 0.070 0.000 1.129 433 L CA 0.251 55.141 54.840 0.083 0.000 0.839 433 L CB 0.788 42.893 42.059 0.076 0.000 1.133 433 L HN 1.239 nan 8.230 nan 0.000 0.453 434 S N -0.096 115.644 115.700 0.067 0.000 2.754 434 S HA -0.390 4.082 4.470 0.003 0.000 0.270 434 S C 1.716 176.349 174.600 0.056 0.000 1.319 434 S CA 1.754 59.988 58.200 0.057 0.000 1.426 434 S CB -1.504 61.734 63.200 0.063 0.000 1.804 434 S HN 0.852 nan 8.310 nan 0.000 0.712 435 K N 1.091 121.527 120.400 0.060 0.000 2.000 435 K HA 0.133 4.454 4.320 0.003 0.000 0.218 435 K C 2.588 179.222 176.600 0.057 0.000 1.053 435 K CA 2.492 58.812 56.287 0.056 0.000 0.946 435 K CB -1.648 30.884 32.500 0.053 0.000 0.723 435 K HN 1.111 nan 8.250 nan 0.000 0.446 436 G N -1.494 107.347 108.800 0.069 0.000 2.742 436 G HA2 0.215 4.177 3.960 0.003 0.000 0.204 436 G HA3 0.215 4.177 3.960 0.003 0.000 0.204 436 G C 1.090 176.054 174.900 0.106 0.000 1.126 436 G CA 0.942 46.092 45.100 0.085 0.000 0.829 436 G HN 0.573 nan 8.290 nan 0.000 0.574 437 T N 1.181 115.809 114.554 0.123 0.000 2.902 437 T HA 0.315 4.667 4.350 0.003 0.000 0.280 437 T C -0.033 174.723 174.700 0.094 0.000 0.992 437 T CA -0.641 61.545 62.100 0.142 0.000 1.015 437 T CB 0.661 69.661 68.868 0.221 0.000 1.044 437 T HN 0.051 nan 8.240 nan 0.000 0.520 438 N N 2.111 120.861 118.700 0.084 0.000 3.193 438 N HA 0.188 4.930 4.740 0.003 0.000 0.312 438 N C 1.086 176.619 175.510 0.038 0.000 1.261 438 N CA 0.413 53.495 53.050 0.053 0.000 1.208 438 N CB -0.391 38.123 38.487 0.045 0.000 1.471 438 N HN 0.927 nan 8.380 nan 0.000 0.548 439 G N 0.352 109.173 108.800 0.034 0.000 2.258 439 G HA2 -0.289 3.673 3.960 0.003 0.000 0.274 439 G HA3 -0.289 3.673 3.960 0.003 0.000 0.274 439 G C -0.070 174.826 174.900 -0.008 0.000 1.021 439 G CA 0.432 45.538 45.100 0.010 0.000 0.798 439 G HN 0.377 nan 8.290 nan 0.000 0.507 440 T N 1.340 115.896 114.554 0.003 0.000 2.929 440 T HA 0.590 4.942 4.350 0.003 0.000 0.331 440 T C 0.718 175.331 174.700 -0.143 0.000 1.120 440 T CA 0.231 62.311 62.100 -0.033 0.000 0.973 440 T CB 1.110 70.000 68.868 0.035 0.000 1.036 440 T HN 0.877 nan 8.240 nan 0.000 0.502 441 S N 2.071 117.635 115.700 -0.226 0.000 2.686 441 S HA 0.387 4.858 4.470 0.003 0.000 0.270 441 S C 1.674 175.881 174.600 -0.654 0.000 1.194 441 S CA -0.853 57.098 58.200 -0.416 0.000 0.990 441 S CB 0.670 63.723 63.200 -0.245 0.000 1.029 441 S HN 0.211 nan 8.310 nan 0.000 0.560 442 V N 1.598 121.017 119.914 -0.825 0.000 2.317 442 V HA -0.182 3.940 4.120 0.003 0.000 0.251 442 V C 2.638 178.555 176.094 -0.295 0.000 1.065 442 V CA 2.296 64.234 62.300 -0.605 0.000 1.049 442 V CB -1.029 30.601 31.823 -0.322 0.000 0.651 442 V HN 0.831 nan 8.190 nan 0.000 0.450 443 E N 0.713 120.776 120.200 -0.229 0.000 2.265 443 E HA -0.162 4.190 4.350 0.003 0.000 0.196 443 E C 0.968 177.500 176.600 -0.112 0.000 0.996 443 E CA 1.386 57.703 56.400 -0.139 0.000 0.832 443 E CB -0.302 29.331 29.700 -0.112 0.000 0.756 443 E HN 0.946 nan 8.360 nan 0.000 0.491 444 D N -0.234 120.090 120.400 -0.127 0.000 2.720 444 D HA 0.119 4.761 4.640 0.003 0.000 0.285 444 D C 0.690 176.947 176.300 -0.072 0.000 1.359 444 D CA -0.401 53.547 54.000 -0.085 0.000 0.818 444 D CB -0.964 39.792 40.800 -0.073 0.000 1.108 444 D HN 0.142 nan 8.370 nan 0.000 0.474 445 I N -2.733 117.791 120.570 -0.077 0.000 2.713 445 I HA 0.528 4.699 4.170 0.003 0.000 0.300 445 I C -2.192 173.892 176.117 -0.055 0.000 1.009 445 I CA -2.436 58.830 61.300 -0.058 0.000 1.305 445 I CB 0.571 38.552 38.000 -0.032 0.000 1.430 445 I HN -0.297 nan 8.210 nan 0.000 0.546 446 P HA 0.049 nan 4.420 nan 0.000 0.270 446 P C -0.925 176.343 177.300 -0.053 0.000 1.242 446 P CA -0.112 62.936 63.100 -0.087 0.000 0.768 446 P CB 0.554 32.104 31.700 -0.251 0.000 0.820 447 C N 5.950 125.303 119.300 0.088 0.000 2.316 447 C HA 0.494 4.956 4.460 0.003 0.000 0.324 447 C C 0.599 175.728 174.990 0.231 0.000 1.226 447 C CA -0.426 58.688 59.018 0.160 0.000 1.450 447 C CB -0.197 27.597 27.740 0.089 0.000 2.123 447 C HN 0.563 nan 8.230 nan 0.000 0.454 448 V N 4.439 124.535 119.914 0.303 0.000 3.613 448 V HA 1.018 5.140 4.120 0.003 0.000 0.283 448 V C 0.199 176.474 176.094 0.301 0.000 1.052 448 V CA 0.117 62.557 62.300 0.232 0.000 0.937 448 V CB 1.282 33.206 31.823 0.167 0.000 1.241 448 V HN 1.478 nan 8.190 nan 0.000 0.429 449 A N -0.357 122.617 122.820 0.256 0.000 2.574 449 A HA 0.814 5.135 4.320 0.003 0.000 0.297 449 A C -1.155 176.539 177.584 0.182 0.000 1.062 449 A CA -0.452 51.772 52.037 0.311 0.000 0.686 449 A CB 1.787 21.061 19.000 0.457 0.000 1.285 449 A HN 1.361 nan 8.150 nan 0.000 0.403 450 V N 1.236 121.220 119.914 0.117 0.000 2.823 450 V HA 0.848 4.970 4.120 0.003 0.000 0.312 450 V C -0.920 175.190 176.094 0.026 0.000 1.072 450 V CA -0.440 61.903 62.300 0.072 0.000 0.937 450 V CB 1.883 33.730 31.823 0.040 0.000 1.013 450 V HN 1.219 nan 8.190 nan 0.000 0.430 451 E N 2.490 122.679 120.200 -0.018 0.000 2.400 451 E HA 0.722 5.073 4.350 0.003 0.000 0.285 451 E C -0.713 175.802 176.600 -0.143 0.000 1.005 451 E CA -0.328 55.953 56.400 -0.197 0.000 0.816 451 E CB 1.413 30.843 29.700 -0.450 0.000 1.220 451 E HN 0.744 nan 8.360 nan 0.000 0.426 452 A N 1.969 124.683 122.820 -0.176 0.000 2.605 452 A HA 0.776 5.098 4.320 0.003 0.000 0.292 452 A C 0.897 178.411 177.584 -0.116 0.000 1.055 452 A CA 0.249 52.224 52.037 -0.103 0.000 0.969 452 A CB -0.363 18.600 19.000 -0.062 0.000 1.236 452 A HN 1.744 nan 8.150 nan 0.000 0.534 453 G N 0.729 109.417 108.800 -0.187 0.000 2.781 453 G HA2 -0.020 3.941 3.960 0.003 0.000 0.683 453 G HA3 -0.020 3.941 3.960 0.003 0.000 0.683 453 G C -2.570 172.248 174.900 -0.136 0.000 1.390 453 G CA -0.471 44.540 45.100 -0.148 0.000 0.850 453 G HN 0.467 nan 8.290 nan 0.000 0.557 454 P HA 0.540 nan 4.420 nan 0.000 0.268 454 P C 0.112 177.379 177.300 -0.054 0.000 1.205 454 P CA 0.145 63.201 63.100 -0.072 0.000 0.771 454 P CB 0.782 32.456 31.700 -0.043 0.000 0.858 466 C N 2.181 121.432 119.300 -0.083 0.000 2.466 466 C HA 0.194 4.656 4.460 0.003 0.000 0.283 466 C C 3.121 178.013 174.990 -0.164 0.000 1.472 466 C CA 1.409 60.309 59.018 -0.198 0.000 1.765 466 C CB -1.319 26.188 27.740 -0.389 0.000 1.724 466 C HN 0.584 nan 8.230 nan 0.000 0.560 467 S N 1.479 117.108 115.700 -0.119 0.000 2.368 467 S HA -0.186 4.286 4.470 0.003 0.000 0.225 467 S C 1.715 176.129 174.600 -0.310 0.000 1.030 467 S CA 1.063 59.145 58.200 -0.197 0.000 0.999 467 S CB -0.475 62.694 63.200 -0.052 0.000 0.844 467 S HN 0.530 nan 8.310 nan 0.000 0.459 468 L N 2.811 123.669 121.223 -0.608 0.000 2.043 468 L HA -0.016 4.325 4.340 0.003 0.000 0.212 468 L C 2.322 178.993 176.870 -0.331 0.000 1.075 468 L CA 2.004 56.421 54.840 -0.705 0.000 0.752 468 L CB -1.520 40.075 42.059 -0.774 0.000 0.891 468 L HN 0.341 nan 8.230 nan 0.000 0.432 469 G N -1.992 106.650 108.800 -0.262 0.000 2.462 469 G HA2 -0.237 3.725 3.960 0.003 0.000 0.220 469 G HA3 -0.237 3.725 3.960 0.003 0.000 0.220 469 G C 1.529 176.334 174.900 -0.157 0.000 1.121 469 G CA 0.986 45.967 45.100 -0.197 0.000 0.758 469 G HN 0.518 nan 8.290 nan 0.000 0.559 470 S N -0.119 115.507 115.700 -0.125 0.000 2.421 470 S HA -0.017 4.455 4.470 0.003 0.000 0.224 470 S C 2.515 177.085 174.600 -0.050 0.000 1.035 470 S CA 1.204 59.375 58.200 -0.048 0.000 0.953 470 S CB -0.170 63.065 63.200 0.059 0.000 0.810 470 S HN 0.412 nan 8.310 nan 0.000 0.497 471 T N 3.393 117.903 114.554 -0.073 0.000 2.614 471 T HA -0.003 4.349 4.350 0.003 0.000 0.263 471 T C 1.762 176.440 174.700 -0.036 0.000 1.055 471 T CA 1.209 63.288 62.100 -0.036 0.000 1.162 471 T CB -0.590 68.270 68.868 -0.014 0.000 0.863 471 T HN 0.250 nan 8.240 nan 0.000 0.414 472 I N 1.483 122.015 120.570 -0.063 0.000 2.229 472 I HA -0.313 3.859 4.170 0.003 0.000 0.250 472 I C 2.813 178.912 176.117 -0.029 0.000 1.096 472 I CA 1.471 62.745 61.300 -0.042 0.000 1.358 472 I CB -0.493 37.471 38.000 -0.060 0.000 1.047 472 I HN 0.255 nan 8.210 nan 0.000 0.422 473 A N -0.657 122.131 122.820 -0.054 0.000 1.968 473 A HA -0.170 4.152 4.320 0.003 0.000 0.217 473 A C 2.405 179.977 177.584 -0.019 0.000 1.169 473 A CA 1.360 53.365 52.037 -0.053 0.000 0.638 473 A CB -0.891 18.037 19.000 -0.120 0.000 0.812 473 A HN 0.531 nan 8.150 nan 0.000 0.446 474 C N -0.575 118.719 119.300 -0.010 0.000 2.453 474 C HA -0.087 4.375 4.460 0.003 0.000 0.277 474 C C 2.941 177.939 174.990 0.014 0.000 1.262 474 C CA 1.238 60.261 59.018 0.008 0.000 1.718 474 C CB -0.902 26.844 27.740 0.010 0.000 2.031 474 C HN 0.586 nan 8.230 nan 0.000 0.480 475 M N 0.668 120.277 119.600 0.015 0.000 2.059 475 M HA -0.085 4.396 4.480 0.003 0.000 0.259 475 M C 2.100 178.421 176.300 0.034 0.000 1.072 475 M CA 1.820 57.134 55.300 0.024 0.000 1.117 475 M CB -1.540 31.078 32.600 0.030 0.000 1.320 475 M HN 0.306 nan 8.290 nan 0.000 0.408 476 I N 0.550 121.143 120.570 0.039 0.000 2.236 476 I HA -0.277 3.894 4.170 0.003 0.000 0.249 476 I C 2.559 178.718 176.117 0.071 0.000 1.102 476 I CA 1.572 62.907 61.300 0.057 0.000 1.365 476 I CB -1.011 37.025 38.000 0.061 0.000 1.051 476 I HN 0.412 nan 8.210 nan 0.000 0.420 477 G N 0.124 108.963 108.800 0.064 0.000 2.408 477 G HA2 -0.157 3.804 3.960 0.003 0.000 0.217 477 G HA3 -0.157 3.804 3.960 0.003 0.000 0.217 477 G C 1.633 176.599 174.900 0.110 0.000 1.150 477 G CA 0.741 45.898 45.100 0.095 0.000 0.776 477 G HN 0.514 nan 8.290 nan 0.000 0.542 478 G N -0.589 108.229 108.800 0.029 0.000 2.650 478 G HA2 0.087 4.049 3.960 0.003 0.000 0.214 478 G HA3 0.087 4.049 3.960 0.003 0.000 0.214 478 G C 0.809 175.708 174.900 -0.002 0.000 1.136 478 G CA -0.150 44.913 45.100 -0.062 0.000 0.789 478 G HN 0.260 nan 8.290 nan 0.000 0.536 479 Q N 1.120 120.961 119.800 0.069 0.000 2.315 479 Q HA 0.192 4.533 4.340 0.003 0.000 0.289 479 Q C -2.038 174.040 176.000 0.130 0.000 1.044 479 Q CA -1.186 54.665 55.803 0.081 0.000 0.920 479 Q CB 1.091 29.873 28.738 0.073 0.000 1.214 479 Q HN 0.209 nan 8.270 nan 0.000 0.392 480 P HA 0.192 nan 4.420 nan 0.000 0.282 480 P C 0.471 177.809 177.300 0.063 0.000 1.287 480 P CA -0.471 62.697 63.100 0.113 0.000 0.792 480 P CB 0.603 32.353 31.700 0.082 0.000 1.163 481 S N -0.753 114.971 115.700 0.039 0.000 2.440 481 S HA -0.165 4.307 4.470 0.003 0.000 0.238 481 S C 0.725 175.331 174.600 0.010 0.000 1.010 481 S CA 1.474 59.680 58.200 0.011 0.000 0.972 481 S CB -0.722 62.478 63.200 0.000 0.000 0.774 481 S HN 0.470 nan 8.310 nan 0.000 0.501 482 E N 0.153 120.366 120.200 0.022 0.000 2.501 482 E HA 0.315 4.666 4.350 0.003 0.000 0.200 482 E C 0.850 177.470 176.600 0.033 0.000 1.016 482 E CA 0.021 56.434 56.400 0.022 0.000 0.921 482 E CB 0.178 29.891 29.700 0.021 0.000 1.034 482 E HN 0.355 nan 8.360 nan 0.000 0.468 483 G N 0.819 109.642 108.800 0.039 0.000 2.489 483 G HA2 0.230 4.192 3.960 0.003 0.000 0.271 483 G HA3 0.230 4.192 3.960 0.003 0.000 0.271 483 G C -0.488 174.448 174.900 0.060 0.000 1.427 483 G CA -0.493 44.639 45.100 0.054 0.000 1.057 483 G HN 0.206 nan 8.290 nan 0.000 0.532 484 N N -1.941 116.808 118.700 0.081 0.000 2.397 484 N HA 0.259 5.000 4.740 0.003 0.000 0.291 484 N C 0.531 176.089 175.510 0.080 0.000 1.065 484 N CA -0.667 52.429 53.050 0.077 0.000 0.884 484 N CB 1.933 40.482 38.487 0.104 0.000 1.551 484 N HN 0.271 nan 8.380 nan 0.000 0.487 485 L N 3.784 125.051 121.223 0.073 0.000 2.056 485 L HA 0.213 4.555 4.340 0.003 0.000 0.207 485 L C 1.479 178.434 176.870 0.142 0.000 1.078 485 L CA 1.688 56.590 54.840 0.102 0.000 0.749 485 L CB -0.641 41.483 42.059 0.109 0.000 0.901 485 L HN 0.744 nan 8.230 nan 0.000 0.433 486 F N -0.605 119.327 119.950 -0.030 0.000 2.234 486 F HA -0.171 4.357 4.527 0.003 0.000 0.299 486 F C 2.403 178.193 175.800 -0.016 0.000 1.087 486 F CA 1.580 59.553 58.000 -0.045 0.000 1.340 486 F CB -0.345 38.586 39.000 -0.115 0.000 1.031 486 F HN 0.262 nan 8.300 nan 0.000 0.500 487 H N -0.296 118.729 119.070 -0.075 0.000 2.372 487 H HA 0.155 4.713 4.556 0.003 0.000 0.301 487 H C 2.446 177.701 175.328 -0.122 0.000 1.065 487 H CA 1.062 57.009 56.048 -0.169 0.000 1.364 487 H CB -1.020 28.715 29.762 -0.045 0.000 1.406 487 H HN 0.311 nan 8.280 nan 0.000 0.521 488 A N 0.740 123.608 122.820 0.079 0.000 1.948 488 A HA -0.157 4.164 4.320 0.003 0.000 0.220 488 A C 2.780 180.372 177.584 0.014 0.000 1.177 488 A CA 1.965 54.031 52.037 0.050 0.000 0.636 488 A CB -0.903 18.133 19.000 0.059 0.000 0.815 488 A HN 0.234 nan 8.150 nan 0.000 0.449 489 V N -0.948 118.955 119.914 -0.018 0.000 2.379 489 V HA -0.161 3.961 4.120 0.003 0.000 0.245 489 V C 2.499 178.552 176.094 -0.069 0.000 1.044 489 V CA 1.689 63.973 62.300 -0.027 0.000 1.036 489 V CB -0.408 31.422 31.823 0.011 0.000 0.664 489 V HN 0.359 nan 8.190 nan 0.000 0.453 490 V N 0.311 120.120 119.914 -0.174 0.000 2.626 490 V HA -0.198 3.923 4.120 0.003 0.000 0.252 490 V C 2.607 178.684 176.094 -0.027 0.000 1.067 490 V CA 1.749 63.965 62.300 -0.142 0.000 1.081 490 V CB -0.711 30.953 31.823 -0.265 0.000 0.686 490 V HN 0.552 nan 8.190 nan 0.000 0.468 491 A N 0.291 123.110 122.820 -0.002 0.000 1.930 491 A HA -0.030 4.292 4.320 0.003 0.000 0.217 491 A C 2.405 180.048 177.584 0.099 0.000 1.175 491 A CA 1.709 53.787 52.037 0.067 0.000 0.627 491 A CB -1.047 17.987 19.000 0.056 0.000 0.815 491 A HN 0.503 nan 8.150 nan 0.000 0.443 492 G N -0.443 108.389 108.800 0.052 0.000 2.421 492 G HA2 -0.138 3.824 3.960 0.003 0.000 0.216 492 G HA3 -0.138 3.824 3.960 0.003 0.000 0.216 492 G C 1.494 176.426 174.900 0.054 0.000 1.171 492 G CA 1.277 46.403 45.100 0.043 0.000 0.775 492 G HN 0.310 nan 8.290 nan 0.000 0.543 493 V N 1.171 121.108 119.914 0.037 0.000 2.490 493 V HA -0.154 3.968 4.120 0.003 0.000 0.250 493 V C 2.922 179.069 176.094 0.090 0.000 1.061 493 V CA 1.641 63.971 62.300 0.049 0.000 1.064 493 V CB -0.288 31.549 31.823 0.023 0.000 0.670 493 V HN 0.331 nan 8.190 nan 0.000 0.461 494 M N -1.119 118.541 119.600 0.101 0.000 2.098 494 M HA -0.107 4.375 4.480 0.003 0.000 0.262 494 M C 2.297 178.641 176.300 0.073 0.000 1.072 494 M CA 1.730 57.115 55.300 0.142 0.000 1.133 494 M CB -0.810 31.932 32.600 0.237 0.000 1.344 494 M HN 0.292 nan 8.290 nan 0.000 0.414 495 L N -0.549 120.710 121.223 0.060 0.000 1.978 495 L HA -0.321 4.020 4.340 0.003 0.000 0.218 495 L C 2.695 179.428 176.870 -0.228 0.000 1.075 495 L CA 2.022 56.709 54.840 -0.254 0.000 0.767 495 L CB -0.610 41.404 42.059 -0.075 0.000 0.890 495 L HN 0.192 nan 8.230 nan 0.000 0.434 496 Y N 0.756 120.960 120.300 -0.160 0.000 2.049 496 Y HA -0.377 4.175 4.550 0.003 0.000 0.277 496 Y C 2.677 178.505 175.900 -0.120 0.000 1.143 496 Y CA 2.354 60.377 58.100 -0.128 0.000 1.115 496 Y CB -0.285 38.131 38.460 -0.073 0.000 0.975 496 Y HN 0.051 nan 8.280 nan 0.000 0.487 497 K N 0.393 120.847 120.400 0.091 0.000 2.286 497 K HA -0.186 4.136 4.320 0.003 0.000 0.203 497 K C 1.823 178.346 176.600 -0.129 0.000 1.045 497 K CA 1.273 57.556 56.287 -0.007 0.000 0.935 497 K CB -0.467 32.065 32.500 0.054 0.000 0.737 497 K HN 0.481 nan 8.250 nan 0.000 0.460 498 A N -0.074 122.625 122.820 -0.201 0.000 1.887 498 A HA 0.200 4.522 4.320 0.003 0.000 0.212 498 A C 2.161 179.526 177.584 -0.365 0.000 1.198 498 A CA 0.951 52.817 52.037 -0.284 0.000 0.628 498 A CB -0.694 18.029 19.000 -0.462 0.000 0.847 498 A HN 0.308 nan 8.150 nan 0.000 0.449 499 A N -0.418 122.136 122.820 -0.443 0.000 2.259 499 A HA 0.244 4.566 4.320 0.003 0.000 0.212 499 A C 1.919 179.271 177.584 -0.387 0.000 1.178 499 A CA 1.470 53.266 52.037 -0.401 0.000 0.734 499 A CB -0.860 17.910 19.000 -0.384 0.000 0.774 499 A HN 0.648 nan 8.150 nan 0.000 0.481 500 G N -1.078 107.509 108.800 -0.355 0.000 2.608 500 G HA2 0.200 4.161 3.960 0.003 0.000 0.210 500 G HA3 0.200 4.161 3.960 0.003 0.000 0.210 500 G C 1.624 176.453 174.900 -0.117 0.000 1.139 500 G CA 1.044 45.984 45.100 -0.267 0.000 0.812 500 G HN 0.680 nan 8.290 nan 0.000 0.529 501 K N 1.129 121.456 120.400 -0.122 0.000 2.062 501 K HA 0.235 4.556 4.320 0.003 0.000 0.205 501 K C 2.246 178.797 176.600 -0.082 0.000 1.051 501 K CA 1.058 57.303 56.287 -0.070 0.000 0.941 501 K CB -0.709 31.753 32.500 -0.065 0.000 0.719 501 K HN 0.353 nan 8.250 nan 0.000 0.440 502 I N 0.660 121.149 120.570 -0.134 0.000 2.226 502 I HA -0.220 3.952 4.170 0.003 0.000 0.245 502 I C 2.936 178.964 176.117 -0.149 0.000 1.100 502 I CA 1.300 62.520 61.300 -0.132 0.000 1.374 502 I CB -0.225 37.679 38.000 -0.160 0.000 1.057 502 I HN 0.407 nan 8.210 nan 0.000 0.413 503 A N 0.381 123.057 122.820 -0.239 0.000 2.016 503 A HA -0.128 4.194 4.320 0.003 0.000 0.217 503 A C 2.363 179.843 177.584 -0.173 0.000 1.162 503 A CA 1.422 53.252 52.037 -0.345 0.000 0.662 503 A CB -0.518 18.038 19.000 -0.742 0.000 0.812 503 A HN 0.497 nan 8.150 nan 0.000 0.450 504 S N -0.678 115.037 115.700 0.024 0.000 2.561 504 S HA 0.007 4.478 4.470 0.003 0.000 0.225 504 S C 1.274 175.924 174.600 0.083 0.000 0.977 504 S CA 1.032 59.364 58.200 0.219 0.000 0.926 504 S CB -0.098 63.247 63.200 0.242 0.000 0.769 504 S HN 0.654 nan 8.310 nan 0.000 0.533 505 E N 1.190 121.399 120.200 0.015 0.000 2.132 505 E HA 0.152 4.504 4.350 0.003 0.000 0.193 505 E C 1.075 177.671 176.600 -0.007 0.000 0.951 505 E CA 0.359 56.760 56.400 0.001 0.000 0.843 505 E CB 0.114 29.805 29.700 -0.015 0.000 0.807 505 E HN 0.468 nan 8.360 nan 0.000 0.467 506 K N 0.949 121.331 120.400 -0.031 0.000 2.665 506 K HA 0.089 4.410 4.320 0.003 0.000 0.214 506 K C -0.203 176.381 176.600 -0.027 0.000 1.032 506 K CA -0.173 56.093 56.287 -0.035 0.000 1.198 506 K CB -0.313 32.153 32.500 -0.057 0.000 0.941 506 K HN 0.168 nan 8.250 nan 0.000 0.491 507 C N -1.764 117.538 119.300 0.003 0.000 2.634 507 C HA 0.449 4.910 4.460 0.003 0.000 0.313 507 C C 0.679 175.689 174.990 0.033 0.000 1.198 507 C CA -1.043 57.991 59.018 0.026 0.000 1.605 507 C CB 1.333 29.126 27.740 0.088 0.000 2.196 507 C HN 0.293 nan 8.230 nan 0.000 0.486 508 N N 0.842 119.557 118.700 0.026 0.000 2.236 508 N HA 0.394 5.136 4.740 0.003 0.000 0.196 508 N C 0.601 176.122 175.510 0.018 0.000 1.114 508 N CA 1.053 54.112 53.050 0.016 0.000 0.859 508 N CB 1.216 39.706 38.487 0.004 0.000 0.982 508 N HN 1.170 nan 8.380 nan 0.000 0.493 509 G N -0.620 108.202 108.800 0.036 0.000 2.327 509 G HA2 0.038 4.000 3.960 0.003 0.000 0.291 509 G HA3 0.038 4.000 3.960 0.003 0.000 0.291 509 G C 0.099 175.026 174.900 0.045 0.000 1.290 509 G CA -0.314 44.798 45.100 0.021 0.000 0.857 509 G HN -0.064 nan 8.290 nan 0.000 0.520 510 S N -0.320 115.381 115.700 0.001 0.000 2.359 510 S HA -0.091 4.381 4.470 0.003 0.000 0.224 510 S C 2.572 177.193 174.600 0.036 0.000 1.035 510 S CA 2.471 60.667 58.200 -0.006 0.000 1.018 510 S CB -0.753 62.413 63.200 -0.056 0.000 0.876 510 S HN 1.414 nan 8.310 nan 0.000 0.448 511 G N 1.689 110.492 108.800 0.004 0.000 2.459 511 G HA2 -0.257 3.705 3.960 0.003 0.000 0.217 511 G HA3 -0.257 3.705 3.960 0.003 0.000 0.217 511 G C 1.713 176.616 174.900 0.006 0.000 1.183 511 G CA 1.541 46.635 45.100 -0.011 0.000 0.776 511 G HN 0.680 nan 8.290 nan 0.000 0.552 512 S N -0.033 115.682 115.700 0.024 0.000 2.414 512 S HA 0.005 4.477 4.470 0.003 0.000 0.227 512 S C 2.115 176.731 174.600 0.027 0.000 1.022 512 S CA 1.036 59.243 58.200 0.012 0.000 0.958 512 S CB -0.510 62.692 63.200 0.003 0.000 0.797 512 S HN 0.358 nan 8.310 nan 0.000 0.493 513 F N 2.245 122.163 119.950 -0.053 0.000 2.154 513 F HA -0.163 4.365 4.527 0.003 0.000 0.301 513 F C 2.651 178.425 175.800 -0.044 0.000 1.087 513 F CA 2.104 60.074 58.000 -0.050 0.000 1.274 513 F CB -0.351 38.618 39.000 -0.051 0.000 1.009 513 F HN 0.290 nan 8.300 nan 0.000 0.485 514 Q N -0.365 119.508 119.800 0.122 0.000 2.096 514 Q HA -0.140 4.201 4.340 0.003 0.000 0.197 514 Q C 2.367 178.355 176.000 -0.020 0.000 0.964 514 Q CA 1.478 57.303 55.803 0.037 0.000 0.838 514 Q CB -0.183 28.487 28.738 -0.113 0.000 0.906 514 Q HN 0.449 nan 8.270 nan 0.000 0.444 515 V N 0.328 120.217 119.914 -0.042 0.000 2.667 515 V HA -0.129 3.993 4.120 0.003 0.000 0.252 515 V C 1.571 177.621 176.094 -0.072 0.000 1.065 515 V CA 1.605 63.887 62.300 -0.030 0.000 1.083 515 V CB -0.138 31.664 31.823 -0.034 0.000 0.692 515 V HN 0.307 nan 8.190 nan 0.000 0.468 516 E N -0.027 120.088 120.200 -0.143 0.000 2.285 516 E HA -0.031 4.320 4.350 0.003 0.000 0.194 516 E C 2.083 178.529 176.600 -0.257 0.000 0.997 516 E CA 0.940 57.228 56.400 -0.187 0.000 0.845 516 E CB -0.047 29.530 29.700 -0.205 0.000 0.782 516 E HN 0.625 nan 8.360 nan 0.000 0.491 517 L N 0.576 121.594 121.223 -0.343 0.000 2.056 517 L HA -0.137 4.204 4.340 0.003 0.000 0.207 517 L C 2.272 179.051 176.870 -0.152 0.000 1.078 517 L CA 0.984 55.619 54.840 -0.341 0.000 0.749 517 L CB -0.128 41.738 42.059 -0.323 0.000 0.901 517 L HN 0.088 nan 8.230 nan 0.000 0.433 518 I N -0.213 120.334 120.570 -0.039 0.000 2.252 518 I HA -0.302 3.870 4.170 0.003 0.000 0.245 518 I C 2.036 178.153 176.117 -0.001 0.000 1.102 518 I CA 1.117 62.421 61.300 0.006 0.000 1.385 518 I CB -0.353 37.688 38.000 0.069 0.000 1.064 518 I HN 0.273 nan 8.210 nan 0.000 0.414 519 D N 1.154 121.534 120.400 -0.032 0.000 2.092 519 D HA -0.185 4.457 4.640 0.003 0.000 0.193 519 D C 2.293 178.599 176.300 0.009 0.000 0.994 519 D CA 1.682 55.675 54.000 -0.013 0.000 0.828 519 D CB -0.380 40.388 40.800 -0.054 0.000 0.963 519 D HN 0.329 nan 8.370 nan 0.000 0.450 520 A N 0.869 123.641 122.820 -0.080 0.000 1.884 520 A HA -0.209 4.113 4.320 0.003 0.000 0.219 520 A C 2.431 179.939 177.584 -0.126 0.000 1.197 520 A CA 1.456 53.417 52.037 -0.127 0.000 0.637 520 A CB -1.055 17.815 19.000 -0.217 0.000 0.827 520 A HN 0.263 nan 8.150 nan 0.000 0.450 521 L N -2.352 118.799 121.223 -0.119 0.000 2.079 521 L HA -0.226 4.116 4.340 0.003 0.000 0.210 521 L C 2.572 179.419 176.870 -0.037 0.000 1.081 521 L CA 1.869 56.646 54.840 -0.104 0.000 0.752 521 L CB -0.636 41.383 42.059 -0.066 0.000 0.896 521 L HN 0.624 nan 8.230 nan 0.000 0.433 522 Y N 0.813 121.067 120.300 -0.077 0.000 2.089 522 Y HA -0.243 4.308 4.550 0.003 0.000 0.282 522 Y C 2.847 178.727 175.900 -0.034 0.000 1.139 522 Y CA 1.510 59.582 58.100 -0.046 0.000 1.123 522 Y CB -0.119 38.318 38.460 -0.039 0.000 0.980 522 Y HN -0.055 nan 8.280 nan 0.000 0.493 523 R N -0.419 120.148 120.500 0.111 0.000 2.096 523 R HA -0.220 4.122 4.340 0.003 0.000 0.229 523 R C 2.056 178.334 176.300 -0.037 0.000 1.134 523 R CA 1.707 57.829 56.100 0.036 0.000 0.917 523 R CB -1.100 29.240 30.300 0.066 0.000 0.832 523 R HN 0.288 nan 8.270 nan 0.000 0.430 524 L N 0.744 121.939 121.223 -0.048 0.000 2.149 524 L HA -0.307 4.035 4.340 0.003 0.000 0.223 524 L C 2.631 179.565 176.870 0.107 0.000 1.089 524 L CA 2.589 57.424 54.840 -0.009 0.000 0.800 524 L CB -1.489 40.383 42.059 -0.311 0.000 0.897 524 L HN 0.536 nan 8.230 nan 0.000 0.443 525 T N -5.284 109.260 114.554 -0.017 0.000 3.035 525 T HA -0.062 4.290 4.350 0.003 0.000 0.259 525 T C 1.926 176.576 174.700 -0.083 0.000 1.078 525 T CA 0.244 62.338 62.100 -0.010 0.000 1.132 525 T CB -0.110 68.723 68.868 -0.059 0.000 0.900 525 T HN 0.003 nan 8.240 nan 0.000 0.480 526 R N 2.441 122.830 120.500 -0.186 0.000 2.323 526 R HA 0.167 4.509 4.340 0.003 0.000 0.198 526 R C 0.464 176.724 176.300 -0.067 0.000 0.988 526 R CA 0.471 56.461 56.100 -0.184 0.000 1.041 526 R CB -0.316 29.798 30.300 -0.311 0.000 0.926 526 R HN 0.865 nan 8.270 nan 0.000 0.476 527 E N -1.058 119.135 120.200 -0.012 0.000 3.626 527 E HA 0.201 4.553 4.350 0.003 0.000 0.245 527 E C -1.110 175.522 176.600 0.053 0.000 1.236 527 E CA -0.641 55.772 56.400 0.021 0.000 1.072 527 E CB -0.063 29.658 29.700 0.034 0.000 1.309 527 E HN -0.174 nan 8.360 nan 0.000 0.400 528 N N 2.310 121.025 118.700 0.026 0.000 2.292 528 N HA -0.061 4.680 4.740 0.003 0.000 0.284 528 N C -0.437 175.031 175.510 -0.070 0.000 1.387 528 N CA 1.030 54.076 53.050 -0.007 0.000 0.961 528 N CB 0.454 38.915 38.487 -0.042 0.000 1.356 528 N HN 0.624 nan 8.380 nan 0.000 0.491 529 T N -1.477 113.015 114.554 -0.104 0.000 3.839 529 T HA 0.302 4.654 4.350 0.003 0.000 0.230 529 T C -2.166 172.265 174.700 -0.448 0.000 1.095 529 T CA -1.352 60.637 62.100 -0.185 0.000 1.470 529 T CB 1.224 70.052 68.868 -0.066 0.000 0.881 529 T HN -0.020 nan 8.240 nan 0.000 0.637 530 P HA -0.019 nan 4.420 nan 0.000 0.221 530 P C 1.877 178.723 177.300 -0.757 0.000 1.141 530 P CA 1.047 63.286 63.100 -1.435 0.000 0.794 530 P CB -0.202 30.873 31.700 -1.042 0.000 0.764 531 V N -1.476 118.192 119.914 -0.410 0.000 3.078 531 V HA -0.203 3.918 4.120 0.003 0.000 0.265 531 V C 2.243 178.262 176.094 -0.124 0.000 1.122 531 V CA 2.499 64.673 62.300 -0.209 0.000 1.141 531 V CB -1.362 30.377 31.823 -0.140 0.000 0.735 531 V HN 0.107 nan 8.190 nan 0.000 0.498 532 T N -0.799 113.677 114.554 -0.129 0.000 3.009 532 T HA 0.049 4.401 4.350 0.003 0.000 0.258 532 T C 0.427 175.264 174.700 0.229 0.000 1.063 532 T CA -0.052 62.087 62.100 0.065 0.000 1.139 532 T CB -0.210 68.747 68.868 0.150 0.000 0.890 532 T HN 0.704 nan 8.240 nan 0.000 0.471 533 W N 1.288 122.574 121.300 -0.024 0.000 2.181 533 W HA 0.534 5.196 4.660 0.003 0.000 0.335 533 W C 1.388 177.893 176.519 -0.023 0.000 1.310 533 W CA -1.765 55.565 57.345 -0.026 0.000 1.226 533 W CB -0.346 29.096 29.460 -0.029 0.000 1.155 533 W HN 0.100 nan 8.180 nan 0.000 0.565 534 A N 4.466 127.398 122.820 0.188 0.000 2.066 534 A HA 0.004 4.326 4.320 0.003 0.000 0.218 534 A C -1.196 176.434 177.584 0.076 0.000 1.157 534 A CA 0.427 52.518 52.037 0.090 0.000 0.670 534 A CB -1.890 17.131 19.000 0.034 0.000 0.804 534 A HN 0.374 nan 8.150 nan 0.000 0.453 535 P HA 0.230 nan 4.420 nan 0.000 0.271 535 P C -0.995 176.352 177.300 0.077 0.000 1.216 535 P CA 0.158 63.302 63.100 0.073 0.000 0.776 535 P CB 0.695 32.452 31.700 0.095 0.000 0.881 536 K N 2.385 122.818 120.400 0.056 0.000 2.389 536 K HA 0.313 4.634 4.320 0.003 0.000 0.261 536 K C -0.432 176.213 176.600 0.075 0.000 1.014 536 K CA -0.893 55.431 56.287 0.063 0.000 0.920 536 K CB 0.832 33.370 32.500 0.063 0.000 1.149 536 K HN 0.306 nan 8.250 nan 0.000 0.444 537 L N 4.229 125.490 121.223 0.064 0.000 2.295 537 L HA 0.188 4.530 4.340 0.003 0.000 0.288 537 L C -0.131 176.773 176.870 0.056 0.000 1.079 537 L CA 0.463 55.337 54.840 0.057 0.000 0.830 537 L CB 0.233 42.309 42.059 0.028 0.000 1.200 537 L HN 0.653 nan 8.230 nan 0.000 0.438 538 T N 0.907 115.514 114.554 0.089 0.000 2.949 538 T HA 0.479 4.831 4.350 0.003 0.000 0.287 538 T C 0.255 175.004 174.700 0.080 0.000 1.034 538 T CA -0.771 61.392 62.100 0.105 0.000 1.018 538 T CB 0.880 69.842 68.868 0.156 0.000 1.135 538 T HN 0.468 nan 8.240 nan 0.000 0.532 539 H N 0.449 119.594 119.070 0.124 0.000 2.603 539 H HA 0.580 5.137 4.556 0.003 0.000 0.370 539 H C 0.950 176.346 175.328 0.113 0.000 1.225 539 H CA 0.528 56.649 56.048 0.121 0.000 1.410 539 H CB 1.124 30.940 29.762 0.090 0.000 1.495 539 H HN 1.107 nan 8.280 nan 0.000 0.602 540 T N 0.000 114.702 114.554 0.247 0.000 3.816 540 T HA 0.000 4.352 4.350 0.003 0.000 0.228 540 T CA 0.000 62.179 62.100 0.132 0.000 1.349 540 T CB 0.000 68.934 68.868 0.109 0.000 0.612 540 T HN 0.000 nan 8.240 nan 0.000 0.658