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 3dhp_1_A DATA FIRST_RESID 2 DATA SEQUENCE YSSNTQQGRT SIVHLFEWRW VDIALEcERY LAPKGFGGVQ VSPPNENVAI DATA SEQUENCE HNPFRPWWER YQPVSYKLcT RSGNEDEFRN MVTRcNNVGV RIYVDAVINH DATA SEQUENCE MCGNAVSAGT SSTcGSYFNP GSRDFPAVPY SGADFNDGKc KTGSGDIENY DATA SEQUENCE NDATQVRDcR LSGLLDLALG KDYVRSKIAE YMNHLIDIGV AGFRIDASKH DATA SEQUENCE MAPGDIKAIL DKLHNLNSNW FPEGSKPFIY QEVIDLGGEP IKSSDYFGNG DATA SEQUENCE RVTEFKYGAK LGTVIRKWNG EKMSALKNWG EGAGFMPSDR ALVFVDNHDN DATA SEQUENCE QRGHGAGGAS ILTFADARLY KMAVGFMLAH PYGFTRVMSS YRWPRYFENG DATA SEQUENCE KDVNDWVGPP NDNGVTKEVT INPDTTcGND WVcEHRARQI RNMVNFRNVV DATA SEQUENCE DGQPFTNWYD NGSNQVAFGR GNRGFIVFNN DDWTFSLTLQ TGLPAGTYcD DATA SEQUENCE VISGDKINGN cTGIKIYVSD DGKAHFSISN SAEDPFIAIH AESKL 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.985 175.900 0.142 0.000 1.272 2 Y CA 0.000 58.208 58.100 0.179 0.000 1.940 2 Y CB 0.000 38.500 38.460 0.067 0.000 1.050 3 S N 1.506 117.295 115.700 0.148 0.000 2.523 3 S HA 0.220 4.690 4.470 -0.000 0.000 0.275 3 S C 1.277 175.639 174.600 -0.397 0.000 1.281 3 S CA 0.307 58.460 58.200 -0.079 0.000 1.050 3 S CB 1.281 64.475 63.200 -0.009 0.000 0.937 3 S HN 0.431 nan 8.310 nan 0.000 0.492 4 S N 2.767 117.986 115.700 -0.801 0.000 2.453 4 S HA -0.104 4.366 4.470 -0.000 0.000 0.231 4 S C 0.737 175.133 174.600 -0.342 0.000 1.005 4 S CA 0.553 57.986 58.200 -1.277 0.000 0.949 4 S CB -0.400 62.147 63.200 -1.088 0.000 0.774 4 S HN 0.786 nan 8.310 nan 0.000 0.510 5 N N 1.549 120.174 118.700 -0.125 0.000 2.800 5 N HA -0.137 4.603 4.740 -0.000 0.000 0.250 5 N C 0.093 175.704 175.510 0.169 0.000 1.078 5 N CA 1.399 54.498 53.050 0.081 0.000 0.804 5 N CB -2.518 36.009 38.487 0.067 0.000 1.135 5 N HN 0.897 nan 8.380 nan 0.000 0.565 6 T N -2.087 112.527 114.554 0.099 0.000 2.813 6 T HA 0.189 4.539 4.350 -0.000 0.000 0.297 6 T C 0.631 175.376 174.700 0.076 0.000 1.036 6 T CA -0.351 61.821 62.100 0.119 0.000 1.044 6 T CB 1.523 70.468 68.868 0.127 0.000 0.993 6 T HN 0.099 nan 8.240 nan 0.000 0.535 7 Q N 0.921 120.748 119.800 0.045 0.000 2.386 7 Q HA 0.041 4.381 4.340 -0.000 0.000 0.282 7 Q C 0.258 176.270 176.000 0.019 0.000 1.050 7 Q CA -0.212 55.602 55.803 0.018 0.000 0.918 7 Q CB 0.460 29.195 28.738 -0.004 0.000 1.266 7 Q HN 0.687 nan 8.270 nan 0.000 0.423 8 Q N 0.402 120.209 119.800 0.011 0.000 2.286 8 Q HA 0.146 4.486 4.340 -0.000 0.000 0.290 8 Q C 0.476 176.472 176.000 -0.007 0.000 1.049 8 Q CA 1.546 57.352 55.803 0.005 0.000 0.923 8 Q CB 0.151 28.890 28.738 0.003 0.000 1.183 8 Q HN 0.813 nan 8.270 nan 0.000 0.383 9 G N 3.693 112.485 108.800 -0.014 0.000 2.141 9 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.242 9 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.242 9 G C -0.358 174.517 174.900 -0.043 0.000 0.982 9 G CA 0.140 45.220 45.100 -0.033 0.000 0.662 9 G HN 0.591 nan 8.290 nan 0.000 0.527 10 R N -0.086 120.399 120.500 -0.024 0.000 2.480 10 R HA 0.605 4.945 4.340 -0.000 0.000 0.306 10 R C 0.808 177.091 176.300 -0.027 0.000 0.958 10 R CA 0.023 56.105 56.100 -0.030 0.000 0.861 10 R CB 1.384 31.690 30.300 0.010 0.000 1.171 10 R HN 0.295 nan 8.270 nan 0.000 0.445 11 T N -2.861 111.624 114.554 -0.115 0.000 3.091 11 T HA 0.249 4.599 4.350 -0.000 0.000 0.277 11 T C 0.348 174.728 174.700 -0.535 0.000 0.996 11 T CA -0.245 61.712 62.100 -0.239 0.000 0.897 11 T CB 0.495 69.221 68.868 -0.237 0.000 1.109 11 T HN 0.266 nan 8.240 nan 0.000 0.534 12 S N 1.413 116.928 115.700 -0.308 0.000 2.595 12 S HA 0.788 5.258 4.470 -0.000 0.000 0.281 12 S C -0.748 173.869 174.600 0.029 0.000 1.117 12 S CA -1.061 56.959 58.200 -0.300 0.000 0.873 12 S CB 1.699 64.763 63.200 -0.227 0.000 1.108 12 S HN 0.582 nan 8.310 nan 0.000 0.477 13 I N -0.598 120.036 120.570 0.107 0.000 2.562 13 I HA 0.884 5.053 4.170 -0.000 0.000 0.301 13 I C -0.738 175.503 176.117 0.208 0.000 1.003 13 I CA -0.995 60.432 61.300 0.212 0.000 1.127 13 I CB 1.633 39.730 38.000 0.162 0.000 1.304 13 I HN 0.396 nan 8.210 nan 0.000 0.446 14 V N 5.183 125.230 119.914 0.222 0.000 2.513 14 V HA 0.351 4.471 4.120 -0.000 0.000 0.299 14 V C -0.703 175.460 176.094 0.116 0.000 1.035 14 V CA -0.374 62.015 62.300 0.148 0.000 0.889 14 V CB 1.559 33.388 31.823 0.010 0.000 0.988 14 V HN 0.915 nan 8.190 nan 0.000 0.440 15 H N 6.905 125.986 119.070 0.018 0.000 2.761 15 H HA 0.369 4.925 4.556 -0.000 0.000 0.284 15 H C -0.433 174.865 175.328 -0.050 0.000 1.105 15 H CA -0.741 55.331 56.048 0.039 0.000 1.352 15 H CB 0.832 30.645 29.762 0.086 0.000 1.423 15 H HN 0.605 nan 8.280 nan 0.000 0.464 16 L N 7.609 128.769 121.223 -0.105 0.000 2.422 16 L HA 0.058 4.398 4.340 -0.000 0.000 0.256 16 L C -0.116 176.679 176.870 -0.125 0.000 1.202 16 L CA -0.539 53.960 54.840 -0.569 0.000 1.119 16 L CB -0.596 40.800 42.059 -1.104 0.000 1.383 16 L HN 0.547 nan 8.230 nan 0.000 0.411 17 F N 4.252 124.029 119.950 -0.288 0.000 2.557 17 F HA 0.010 4.537 4.527 -0.001 0.000 0.384 17 F C 1.342 177.370 175.800 0.380 0.000 1.057 17 F CA 0.178 58.061 58.000 -0.196 0.000 1.169 17 F CB -0.072 38.680 39.000 -0.414 0.000 1.070 17 F HN 0.507 nan 8.300 nan 0.000 0.554 18 E N 2.447 122.686 120.200 0.065 0.000 3.916 18 E HA -0.298 4.052 4.350 -0.000 0.000 0.331 18 E C -0.458 176.262 176.600 0.200 0.000 0.729 18 E CA 0.915 57.324 56.400 0.016 0.000 1.222 18 E CB -1.675 27.911 29.700 -0.190 0.000 1.633 18 E HN 0.644 nan 8.360 nan 0.000 0.437 19 W N 2.177 123.420 121.300 -0.095 0.000 2.170 19 W HA 0.113 4.773 4.660 -0.001 0.000 0.342 19 W C 1.578 177.922 176.519 -0.292 0.000 1.294 19 W CA 0.193 57.359 57.345 -0.299 0.000 1.246 19 W CB 0.215 29.507 29.460 -0.281 0.000 1.156 19 W HN -0.094 nan 8.180 nan 0.000 0.572 20 R N 2.315 122.718 120.500 -0.162 0.000 2.594 20 R HA -0.006 4.334 4.340 -0.000 0.000 0.272 20 R C 1.050 177.359 176.300 0.014 0.000 1.074 20 R CA -0.258 55.690 56.100 -0.254 0.000 1.105 20 R CB 0.412 30.590 30.300 -0.202 0.000 1.008 20 R HN 0.718 nan 8.270 nan 0.000 0.472 21 W N 0.874 122.224 121.300 0.082 0.000 2.338 21 W HA -0.225 4.435 4.660 -0.001 0.000 0.304 21 W C 2.007 178.541 176.519 0.026 0.000 1.212 21 W CA 0.072 57.456 57.345 0.064 0.000 1.264 21 W CB -0.359 29.154 29.460 0.087 0.000 1.142 21 W HN 0.433 nan 8.180 nan 0.000 0.512 22 V N 1.126 121.174 119.914 0.224 0.000 2.490 22 V HA -0.256 3.864 4.120 -0.000 0.000 0.250 22 V C 1.688 177.834 176.094 0.088 0.000 1.061 22 V CA 2.289 64.663 62.300 0.123 0.000 1.064 22 V CB -0.503 31.363 31.823 0.071 0.000 0.670 22 V HN 0.068 nan 8.190 nan 0.000 0.461 23 D N -0.218 120.222 120.400 0.068 0.000 2.183 23 D HA -0.044 4.596 4.640 -0.000 0.000 0.203 23 D C 2.048 178.488 176.300 0.235 0.000 0.969 23 D CA 1.400 55.431 54.000 0.052 0.000 0.842 23 D CB -0.025 40.672 40.800 -0.170 0.000 0.957 23 D HN 0.486 nan 8.370 nan 0.000 0.484 24 I N 1.240 121.981 120.570 0.285 0.000 2.252 24 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 24 I C 2.531 178.703 176.117 0.092 0.000 1.102 24 I CA 0.767 62.192 61.300 0.208 0.000 1.385 24 I CB -0.214 37.905 38.000 0.198 0.000 1.064 24 I HN -0.095 nan 8.210 nan 0.000 0.414 25 A N 1.290 124.158 122.820 0.079 0.000 1.883 25 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 25 A C 2.301 179.906 177.584 0.034 0.000 1.186 25 A CA 1.553 53.603 52.037 0.021 0.000 0.624 25 A CB -0.954 18.057 19.000 0.019 0.000 0.822 25 A HN 0.369 nan 8.150 nan 0.000 0.444 26 L N -1.070 120.188 121.223 0.059 0.000 2.042 26 L HA -0.216 4.123 4.340 -0.000 0.000 0.210 26 L C 2.668 179.589 176.870 0.084 0.000 1.076 26 L CA 1.828 56.704 54.840 0.061 0.000 0.749 26 L CB -0.470 41.621 42.059 0.053 0.000 0.893 26 L HN 0.476 nan 8.230 nan 0.000 0.432 27 E N -0.377 119.895 120.200 0.120 0.000 2.110 27 E HA -0.198 4.151 4.350 -0.000 0.000 0.193 27 E C 2.260 178.914 176.600 0.091 0.000 0.988 27 E CA 1.412 57.898 56.400 0.143 0.000 0.804 27 E CB -0.240 29.567 29.700 0.179 0.000 0.745 27 E HN 0.430 nan 8.360 nan 0.000 0.458 28 c N 0.633 119.250 118.600 0.030 0.000 2.413 28 c HA -0.145 4.425 4.570 -0.000 0.000 0.276 28 c C 2.381 176.483 174.090 0.020 0.000 1.236 28 c CA 1.364 57.693 56.329 -0.001 0.000 1.735 28 c CB -0.923 41.560 42.510 -0.046 0.000 2.031 28 c HN 0.546 nan 8.230 nan 0.000 0.474 29 E N 0.208 120.425 120.200 0.028 0.000 2.076 29 E HA -0.145 4.205 4.350 -0.000 0.000 0.190 29 E C 2.359 178.990 176.600 0.052 0.000 0.979 29 E CA 0.873 57.290 56.400 0.028 0.000 0.807 29 E CB -0.206 29.508 29.700 0.024 0.000 0.761 29 E HN 0.707 nan 8.360 nan 0.000 0.454 30 R N -0.935 119.617 120.500 0.086 0.000 2.246 30 R HA 0.005 4.344 4.340 -0.000 0.000 0.199 30 R C 1.168 177.576 176.300 0.179 0.000 0.984 30 R CA 0.928 57.096 56.100 0.113 0.000 1.015 30 R CB 0.113 30.481 30.300 0.113 0.000 0.930 30 R HN 0.246 nan 8.270 nan 0.000 0.475 31 Y N -0.089 120.231 120.300 0.033 0.000 3.006 31 Y HA 0.268 4.818 4.550 -0.001 0.000 0.236 31 Y C 1.604 177.532 175.900 0.047 0.000 1.088 31 Y CA -0.257 57.868 58.100 0.042 0.000 1.307 31 Y CB 0.246 38.728 38.460 0.037 0.000 1.445 31 Y HN -0.137 nan 8.280 nan 0.000 0.433 32 L N 0.531 121.798 121.223 0.072 0.000 2.093 32 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 32 L C 2.622 179.532 176.870 0.067 0.000 1.085 32 L CA 1.341 56.182 54.840 0.002 0.000 0.755 32 L CB -0.776 41.261 42.059 -0.038 0.000 0.904 32 L HN 0.373 nan 8.230 nan 0.000 0.435 33 A N 0.939 123.774 122.820 0.025 0.000 1.845 33 A HA -0.100 4.220 4.320 -0.000 0.000 0.215 33 A C 0.058 177.642 177.584 -0.000 0.000 1.195 33 A CA 1.648 53.695 52.037 0.017 0.000 0.616 33 A CB -1.928 17.072 19.000 0.000 0.000 0.832 33 A HN 0.294 nan 8.150 nan 0.000 0.443 34 P HA -0.109 nan 4.420 nan 0.000 0.222 34 P C 0.474 177.736 177.300 -0.063 0.000 1.147 34 P CA 1.025 64.101 63.100 -0.040 0.000 0.790 34 P CB -0.029 31.648 31.700 -0.039 0.000 0.780 35 K N -1.015 119.324 120.400 -0.102 0.000 2.404 35 K HA 0.236 4.555 4.320 -0.000 0.000 0.194 35 K C 1.317 177.921 176.600 0.006 0.000 1.023 35 K CA 0.455 56.697 56.287 -0.076 0.000 1.094 35 K CB -0.586 31.784 32.500 -0.216 0.000 0.841 35 K HN 0.220 nan 8.250 nan 0.000 0.523 36 G N 1.707 110.527 108.800 0.033 0.000 2.147 36 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.244 36 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.244 36 G C -0.194 174.690 174.900 -0.026 0.000 1.005 36 G CA -0.358 44.733 45.100 -0.015 0.000 0.713 36 G HN 0.182 nan 8.290 nan 0.000 0.515 37 F N 0.478 120.411 119.950 -0.028 0.000 2.484 37 F HA 0.484 5.011 4.527 -0.001 0.000 0.360 37 F C 1.843 177.656 175.800 0.021 0.000 1.101 37 F CA 0.959 58.965 58.000 0.010 0.000 1.251 37 F CB 1.247 40.270 39.000 0.039 0.000 1.132 37 F HN 0.005 nan 8.300 nan 0.000 0.570 38 G N 1.419 110.330 108.800 0.184 0.000 2.430 38 G HA2 0.388 4.348 3.960 -0.000 0.000 0.216 38 G HA3 0.388 4.348 3.960 -0.000 0.000 0.216 38 G C 0.495 175.540 174.900 0.241 0.000 1.146 38 G CA 0.687 45.895 45.100 0.179 0.000 0.793 38 G HN 1.039 nan 8.290 nan 0.000 0.537 39 G N -2.147 106.834 108.800 0.301 0.000 2.441 39 G HA2 0.442 4.401 3.960 -0.000 0.000 0.294 39 G HA3 0.442 4.401 3.960 -0.000 0.000 0.294 39 G C -2.188 172.884 174.900 0.288 0.000 1.393 39 G CA -0.285 45.007 45.100 0.320 0.000 0.796 39 G HN 0.482 nan 8.290 nan 0.000 0.494 40 V N 0.593 120.651 119.914 0.240 0.000 2.531 40 V HA 0.526 4.646 4.120 -0.000 0.000 0.301 40 V C 0.041 176.300 176.094 0.275 0.000 1.034 40 V CA -0.644 61.748 62.300 0.153 0.000 0.865 40 V CB 1.580 33.397 31.823 -0.011 0.000 0.995 40 V HN 0.845 nan 8.190 nan 0.000 0.424 41 Q N 3.590 123.560 119.800 0.283 0.000 2.295 41 Q HA 0.529 4.869 4.340 -0.000 0.000 0.259 41 Q C -0.520 175.671 176.000 0.319 0.000 0.976 41 Q CA -0.380 55.598 55.803 0.291 0.000 0.923 41 Q CB 1.600 30.447 28.738 0.181 0.000 1.185 41 Q HN 0.804 nan 8.270 nan 0.000 0.410 42 V N 1.318 121.407 119.914 0.291 0.000 2.834 42 V HA 0.557 4.676 4.120 -0.000 0.000 0.313 42 V C 0.133 176.497 176.094 0.451 0.000 1.060 42 V CA -0.848 61.694 62.300 0.405 0.000 0.989 42 V CB 1.677 33.724 31.823 0.373 0.000 1.041 42 V HN 0.765 nan 8.190 nan 0.000 0.459 43 S N 3.267 119.287 115.700 0.534 0.000 2.580 43 S HA 0.301 4.771 4.470 -0.000 0.000 0.266 43 S C -2.323 172.497 174.600 0.367 0.000 1.354 43 S CA -0.245 58.207 58.200 0.419 0.000 1.008 43 S CB 0.123 63.502 63.200 0.298 0.000 0.898 43 S HN 0.843 nan 8.310 nan 0.000 0.555 44 P HA 0.064 nan 4.420 nan 0.000 0.261 44 P C -1.937 175.495 177.300 0.219 0.000 1.183 44 P CA -0.707 62.474 63.100 0.134 0.000 0.761 44 P CB 0.114 31.774 31.700 -0.067 0.000 0.785 45 P HA -0.007 nan 4.420 nan 0.000 0.261 45 P C -0.296 177.061 177.300 0.094 0.000 1.268 45 P CA 0.437 63.660 63.100 0.205 0.000 0.833 45 P CB 0.227 31.724 31.700 -0.338 0.000 1.231 46 N N 0.439 119.185 118.700 0.077 0.000 2.508 46 N HA 0.064 4.803 4.740 -0.000 0.000 0.285 46 N C -0.215 175.262 175.510 -0.056 0.000 1.144 46 N CA -0.461 52.575 53.050 -0.023 0.000 0.978 46 N CB 1.462 39.845 38.487 -0.174 0.000 1.180 46 N HN -0.055 nan 8.380 nan 0.000 0.484 47 E N 0.495 120.645 120.200 -0.083 0.000 2.529 47 E HA -0.098 4.251 4.350 -0.000 0.000 0.259 47 E C -0.383 176.128 176.600 -0.148 0.000 0.966 47 E CA 0.090 56.432 56.400 -0.096 0.000 0.937 47 E CB 0.297 29.940 29.700 -0.094 0.000 0.923 47 E HN 0.744 nan 8.360 nan 0.000 0.468 48 N N 1.791 120.408 118.700 -0.138 0.000 2.629 48 N HA 0.233 4.973 4.740 -0.000 0.000 0.279 48 N C -0.920 174.477 175.510 -0.188 0.000 1.344 48 N CA -0.774 52.180 53.050 -0.160 0.000 0.789 48 N CB 1.039 39.457 38.487 -0.116 0.000 1.508 48 N HN 0.170 nan 8.380 nan 0.000 0.516 49 V N 0.410 120.208 119.914 -0.192 0.000 2.585 49 V HA 0.259 4.378 4.120 -0.000 0.000 0.296 49 V C 0.750 176.797 176.094 -0.078 0.000 1.035 49 V CA -0.466 61.746 62.300 -0.146 0.000 1.084 49 V CB 0.400 32.196 31.823 -0.045 0.000 0.953 49 V HN 0.823 nan 8.190 nan 0.000 0.483 50 A N 7.330 130.134 122.820 -0.025 0.000 2.343 50 A HA 0.586 4.905 4.320 -0.000 0.000 0.305 50 A C -0.202 177.346 177.584 -0.059 0.000 1.308 50 A CA -0.277 51.712 52.037 -0.080 0.000 0.949 50 A CB -0.332 18.679 19.000 0.018 0.000 1.148 50 A HN 0.772 nan 8.150 nan 0.000 0.545 51 I N 2.603 123.039 120.570 -0.223 0.000 2.321 51 I HA 0.239 4.408 4.170 -0.000 0.000 0.291 51 I C 0.361 176.276 176.117 -0.336 0.000 0.998 51 I CA -0.270 60.927 61.300 -0.173 0.000 1.227 51 I CB 1.203 39.083 38.000 -0.200 0.000 1.368 51 I HN 0.820 nan 8.210 nan 0.000 0.466 52 H N 2.912 121.911 119.070 -0.118 0.000 2.705 52 H HA 0.191 4.747 4.556 -0.001 0.000 0.269 52 H C -0.043 175.261 175.328 -0.040 0.000 0.998 52 H CA 0.008 56.005 56.048 -0.084 0.000 1.193 52 H CB 0.305 30.066 29.762 -0.003 0.000 1.485 52 H HN 0.401 nan 8.280 nan 0.000 0.521 53 N N 1.859 120.558 118.700 -0.002 0.000 2.540 53 N HA 0.158 4.898 4.740 -0.000 0.000 0.275 53 N C -2.603 172.817 175.510 -0.150 0.000 1.053 53 N CA -1.878 51.126 53.050 -0.077 0.000 0.876 53 N CB 1.485 39.956 38.487 -0.026 0.000 1.284 53 N HN -0.043 nan 8.380 nan 0.000 0.518 54 P HA 0.163 nan 4.420 nan 0.000 0.282 54 P C -0.547 176.512 177.300 -0.401 0.000 1.286 54 P CA -0.385 62.343 63.100 -0.619 0.000 0.777 54 P CB 0.542 31.323 31.700 -1.530 0.000 1.184 55 F N 1.900 121.602 119.950 -0.414 0.000 2.494 55 F HA 0.168 4.695 4.527 -0.000 0.000 0.351 55 F C 0.604 176.373 175.800 -0.052 0.000 1.205 55 F CA -0.262 57.671 58.000 -0.112 0.000 1.125 55 F CB -0.378 38.654 39.000 0.053 0.000 1.268 55 F HN 0.194 nan 8.300 nan 0.000 0.593 56 R N 3.080 123.156 120.500 -0.708 0.000 3.205 56 R HA -0.147 4.193 4.340 -0.000 0.000 0.249 56 R C -2.682 173.388 176.300 -0.383 0.000 0.937 56 R CA 0.236 55.934 56.100 -0.669 0.000 0.641 56 R CB -2.548 27.233 30.300 -0.866 0.000 1.114 56 R HN 0.403 nan 8.270 nan 0.000 0.451 57 P HA -0.045 nan 4.420 nan 0.000 0.272 57 P C 1.593 178.574 177.300 -0.532 0.000 1.223 57 P CA -0.420 62.343 63.100 -0.562 0.000 0.784 57 P CB 0.206 30.971 31.700 -1.558 0.000 0.923 58 W N 3.551 124.709 121.300 -0.237 0.000 2.350 58 W HA -0.139 4.521 4.660 -0.000 0.000 0.289 58 W C 1.622 178.216 176.519 0.125 0.000 1.215 58 W CA 0.927 58.250 57.345 -0.036 0.000 1.236 58 W CB -1.815 27.768 29.460 0.204 0.000 1.130 58 W HN 0.483 nan 8.180 nan 0.000 0.541 59 W N 3.344 124.180 121.300 -0.773 0.000 2.825 59 W HA 0.003 4.663 4.660 -0.000 0.000 0.243 59 W C 1.700 178.140 176.519 -0.131 0.000 1.293 59 W CA 0.903 57.882 57.345 -0.610 0.000 1.403 59 W CB -1.351 27.408 29.460 -1.169 0.000 1.134 59 W HN 0.212 nan 8.180 nan 0.000 0.666 60 E N 1.970 122.101 120.200 -0.114 0.000 2.204 60 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 60 E C 1.843 178.453 176.600 0.017 0.000 0.990 60 E CA 1.062 57.446 56.400 -0.027 0.000 0.821 60 E CB -0.610 28.959 29.700 -0.218 0.000 0.750 60 E HN 0.261 nan 8.360 nan 0.000 0.477 61 R N -0.472 120.023 120.500 -0.009 0.000 2.316 61 R HA -0.045 4.295 4.340 -0.000 0.000 0.202 61 R C 0.478 176.601 176.300 -0.294 0.000 1.029 61 R CA 0.765 56.774 56.100 -0.151 0.000 1.018 61 R CB -0.063 30.121 30.300 -0.192 0.000 0.888 61 R HN 0.342 nan 8.270 nan 0.000 0.471 62 Y N 0.236 120.661 120.300 0.209 0.000 2.571 62 Y HA 0.197 4.746 4.550 -0.001 0.000 0.275 62 Y C 0.195 176.249 175.900 0.256 0.000 1.179 62 Y CA -0.067 58.191 58.100 0.263 0.000 1.242 62 Y CB 0.549 39.206 38.460 0.329 0.000 1.126 62 Y HN -0.105 nan 8.280 nan 0.000 0.524 63 Q N 1.294 121.216 119.800 0.203 0.000 2.700 63 Q HA 0.283 4.623 4.340 -0.000 0.000 0.249 63 Q C -2.728 173.272 176.000 0.001 0.000 1.033 63 Q CA -2.035 53.852 55.803 0.141 0.000 0.804 63 Q CB 1.292 30.106 28.738 0.126 0.000 1.164 63 Q HN 0.073 nan 8.270 nan 0.000 0.500 64 P HA -0.015 nan 4.420 nan 0.000 0.271 64 P C 0.195 177.350 177.300 -0.240 0.000 1.218 64 P CA 0.020 63.019 63.100 -0.168 0.000 0.780 64 P CB 1.287 32.865 31.700 -0.203 0.000 0.901 65 V N 0.562 120.303 119.914 -0.289 0.000 3.307 65 V HA 0.104 4.224 4.120 -0.000 0.000 0.244 65 V C 0.845 176.832 176.094 -0.179 0.000 1.196 65 V CA 1.400 63.550 62.300 -0.250 0.000 1.132 65 V CB 0.374 31.900 31.823 -0.495 0.000 0.875 65 V HN 0.804 nan 8.190 nan 0.000 0.468 66 S N -2.216 113.279 115.700 -0.343 0.000 2.724 66 S HA 0.447 4.916 4.470 -0.000 0.000 0.278 66 S C -0.757 173.454 174.600 -0.648 0.000 1.190 66 S CA -0.387 57.532 58.200 -0.468 0.000 0.860 66 S CB 0.871 63.950 63.200 -0.202 0.000 1.206 66 S HN -0.033 nan 8.310 nan 0.000 0.507 67 Y N 0.868 121.016 120.300 -0.253 0.000 2.555 67 Y HA 0.465 5.014 4.550 -0.001 0.000 0.259 67 Y C 0.624 176.442 175.900 -0.135 0.000 1.179 67 Y CA -0.841 57.023 58.100 -0.393 0.000 1.230 67 Y CB -0.274 37.919 38.460 -0.446 0.000 1.146 67 Y HN 0.392 nan 8.280 nan 0.000 0.526 68 K N 1.163 121.573 120.400 0.017 0.000 2.436 68 K HA 0.162 4.482 4.320 -0.000 0.000 0.275 68 K C -0.104 176.530 176.600 0.056 0.000 0.999 68 K CA 0.029 56.359 56.287 0.071 0.000 0.980 68 K CB 0.588 33.114 32.500 0.043 0.000 0.919 68 K HN 0.177 nan 8.250 nan 0.000 0.484 69 L N 3.557 124.826 121.223 0.077 0.000 2.480 69 L HA 0.172 4.512 4.340 -0.000 0.000 0.243 69 L C -0.320 176.607 176.870 0.096 0.000 1.315 69 L CA -0.554 54.296 54.840 0.017 0.000 1.231 69 L CB -0.105 41.874 42.059 -0.133 0.000 1.444 69 L HN 0.567 nan 8.230 nan 0.000 0.409 70 c N 1.764 120.418 118.600 0.090 0.000 2.571 70 c HA 0.707 5.277 4.570 -0.000 0.000 0.343 70 c C 0.385 174.507 174.090 0.053 0.000 1.082 70 c CA -0.106 56.279 56.329 0.093 0.000 1.339 70 c CB 0.594 43.142 42.510 0.064 0.000 1.893 70 c HN 0.789 nan 8.230 nan 0.000 0.445 71 T N 2.153 116.737 114.554 0.050 0.000 2.778 71 T HA 0.490 4.839 4.350 -0.000 0.000 0.293 71 T C 0.955 175.590 174.700 -0.109 0.000 1.144 71 T CA -0.714 61.367 62.100 -0.030 0.000 1.010 71 T CB 1.083 69.944 68.868 -0.012 0.000 1.325 71 T HN 0.563 nan 8.240 nan 0.000 0.515 72 R N 0.197 120.603 120.500 -0.156 0.000 2.200 72 R HA -0.020 4.320 4.340 -0.000 0.000 0.234 72 R C 2.123 178.246 176.300 -0.295 0.000 1.127 72 R CA 1.244 57.229 56.100 -0.191 0.000 0.989 72 R CB -0.486 29.703 30.300 -0.186 0.000 0.869 72 R HN 0.579 nan 8.270 nan 0.000 0.459 73 S N -0.528 114.875 115.700 -0.495 0.000 2.461 73 S HA 0.105 4.575 4.470 -0.000 0.000 0.228 73 S C 0.799 174.830 174.600 -0.947 0.000 1.005 73 S CA 0.711 58.346 58.200 -0.943 0.000 0.942 73 S CB 0.623 62.640 63.200 -1.971 0.000 0.776 73 S HN 0.644 nan 8.310 nan 0.000 0.514 74 G N 1.450 109.958 108.800 -0.486 0.000 2.361 74 G HA2 0.179 4.139 3.960 -0.000 0.000 0.305 74 G HA3 0.179 4.139 3.960 -0.000 0.000 0.305 74 G C -1.308 173.726 174.900 0.223 0.000 1.367 74 G CA -0.739 44.320 45.100 -0.069 0.000 0.951 74 G HN 0.293 nan 8.290 nan 0.000 0.615 75 N N -0.598 118.256 118.700 0.257 0.000 2.418 75 N HA 0.348 5.088 4.740 -0.000 0.000 0.283 75 N C 1.133 176.829 175.510 0.310 0.000 1.267 75 N CA 0.133 53.328 53.050 0.241 0.000 0.975 75 N CB 0.820 39.399 38.487 0.154 0.000 1.167 75 N HN 0.804 nan 8.380 nan 0.000 0.581 76 E N -0.863 119.468 120.200 0.218 0.000 2.110 76 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 76 E C 0.379 177.111 176.600 0.220 0.000 0.988 76 E CA 1.387 57.911 56.400 0.207 0.000 0.804 76 E CB -0.115 29.689 29.700 0.173 0.000 0.745 76 E HN 0.529 nan 8.360 nan 0.000 0.458 77 D N 0.610 121.120 120.400 0.184 0.000 2.123 77 D HA -0.171 4.469 4.640 -0.000 0.000 0.196 77 D C 1.762 178.159 176.300 0.162 0.000 0.992 77 D CA 1.214 55.305 54.000 0.152 0.000 0.833 77 D CB -0.176 40.698 40.800 0.122 0.000 0.954 77 D HN 0.389 nan 8.370 nan 0.000 0.455 78 E N -0.397 119.937 120.200 0.224 0.000 2.106 78 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 78 E C 1.924 178.666 176.600 0.235 0.000 0.984 78 E CA 0.334 56.891 56.400 0.262 0.000 0.806 78 E CB -0.176 29.738 29.700 0.356 0.000 0.750 78 E HN 0.223 nan 8.360 nan 0.000 0.458 79 F N 1.905 121.883 119.950 0.047 0.000 2.102 79 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 79 F C 2.246 177.898 175.800 -0.247 0.000 1.105 79 F CA 1.516 59.267 58.000 -0.415 0.000 1.239 79 F CB 0.056 38.747 39.000 -0.515 0.000 0.991 79 F HN -0.213 nan 8.300 nan 0.000 0.474 80 R N 0.169 120.675 120.500 0.010 0.000 2.091 80 R HA -0.221 4.119 4.340 -0.000 0.000 0.238 80 R C 2.308 178.551 176.300 -0.094 0.000 1.136 80 R CA 1.484 57.561 56.100 -0.038 0.000 0.959 80 R CB -0.884 29.473 30.300 0.095 0.000 0.856 80 R HN 0.426 nan 8.270 nan 0.000 0.437 81 N N 1.065 119.742 118.700 -0.039 0.000 2.120 81 N HA -0.211 4.529 4.740 -0.000 0.000 0.188 81 N C 1.828 177.283 175.510 -0.091 0.000 1.024 81 N CA 1.403 54.439 53.050 -0.023 0.000 0.852 81 N CB 0.003 38.508 38.487 0.031 0.000 1.003 81 N HN 0.236 nan 8.380 nan 0.000 0.424 82 M N 0.739 120.241 119.600 -0.164 0.000 2.086 82 M HA -0.128 4.352 4.480 -0.000 0.000 0.261 82 M C 1.896 177.986 176.300 -0.351 0.000 1.067 82 M CA 1.360 56.526 55.300 -0.223 0.000 1.116 82 M CB -0.060 32.385 32.600 -0.257 0.000 1.348 82 M HN -0.040 nan 8.290 nan 0.000 0.407 83 V N 0.520 120.118 119.914 -0.526 0.000 2.343 83 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 83 V C 2.332 178.144 176.094 -0.469 0.000 1.051 83 V CA 2.335 64.306 62.300 -0.547 0.000 1.036 83 V CB -1.292 30.169 31.823 -0.604 0.000 0.654 83 V HN 0.583 nan 8.190 nan 0.000 0.451 84 T N -0.319 114.078 114.554 -0.262 0.000 2.708 84 T HA -0.197 4.152 4.350 -0.000 0.000 0.266 84 T C 2.097 176.721 174.700 -0.126 0.000 1.037 84 T CA 1.647 63.693 62.100 -0.090 0.000 1.146 84 T CB -0.239 68.707 68.868 0.129 0.000 0.865 84 T HN 0.409 nan 8.240 nan 0.000 0.435 85 R N 0.005 120.439 120.500 -0.111 0.000 2.096 85 R HA -0.036 4.303 4.340 -0.000 0.000 0.235 85 R C 2.778 178.995 176.300 -0.139 0.000 1.127 85 R CA 1.332 57.383 56.100 -0.081 0.000 0.968 85 R CB -0.673 29.596 30.300 -0.051 0.000 0.861 85 R HN 0.387 nan 8.270 nan 0.000 0.440 86 c N 0.550 119.019 118.600 -0.219 0.000 2.453 86 c HA 0.002 4.572 4.570 -0.000 0.000 0.277 86 c C 2.282 176.175 174.090 -0.328 0.000 1.262 86 c CA 0.343 56.531 56.329 -0.236 0.000 1.718 86 c CB -0.932 41.426 42.510 -0.253 0.000 2.031 86 c HN 0.510 nan 8.230 nan 0.000 0.480 87 N N 1.736 120.096 118.700 -0.567 0.000 2.149 87 N HA -0.107 4.632 4.740 -0.000 0.000 0.188 87 N C 1.275 176.470 175.510 -0.524 0.000 1.019 87 N CA 1.173 53.701 53.050 -0.869 0.000 0.857 87 N CB -0.643 36.605 38.487 -2.065 0.000 0.997 87 N HN 0.522 nan 8.380 nan 0.000 0.426 88 N N 0.349 118.904 118.700 -0.241 0.000 2.453 88 N HA -0.073 4.666 4.740 -0.000 0.000 0.183 88 N C 1.311 176.809 175.510 -0.021 0.000 1.041 88 N CA 0.486 53.552 53.050 0.026 0.000 0.900 88 N CB 0.131 38.678 38.487 0.100 0.000 0.961 88 N HN 0.266 nan 8.380 nan 0.000 0.443 89 V N -4.328 115.540 119.914 -0.077 0.000 3.376 89 V HA 0.543 4.663 4.120 -0.000 0.000 0.313 89 V C 1.022 177.076 176.094 -0.066 0.000 1.393 89 V CA 0.070 62.340 62.300 -0.051 0.000 1.125 89 V CB -0.099 31.704 31.823 -0.035 0.000 1.037 89 V HN 0.141 nan 8.190 nan 0.000 0.440 90 G N 0.308 109.040 108.800 -0.113 0.000 2.182 90 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.248 90 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.248 90 G C -0.133 174.715 174.900 -0.087 0.000 1.042 90 G CA 0.168 45.204 45.100 -0.107 0.000 0.775 90 G HN 0.973 nan 8.290 nan 0.000 0.501 91 V N 1.455 121.298 119.914 -0.119 0.000 2.409 91 V HA 0.629 4.749 4.120 -0.000 0.000 0.291 91 V C 0.403 176.409 176.094 -0.148 0.000 1.020 91 V CA -1.328 60.928 62.300 -0.073 0.000 0.848 91 V CB 1.592 33.386 31.823 -0.048 0.000 0.990 91 V HN 0.346 nan 8.190 nan 0.000 0.430 92 R N 3.906 124.345 120.500 -0.101 0.000 2.543 92 R HA 0.584 4.924 4.340 -0.000 0.000 0.268 92 R C -0.654 175.435 176.300 -0.353 0.000 1.067 92 R CA -0.795 55.156 56.100 -0.249 0.000 1.142 92 R CB 1.103 31.251 30.300 -0.254 0.000 1.110 92 R HN 0.431 nan 8.270 nan 0.000 0.549 93 I N 2.472 122.717 120.570 -0.540 0.000 2.406 93 I HA 0.298 4.467 4.170 -0.000 0.000 0.290 93 I C -0.690 175.012 176.117 -0.692 0.000 0.999 93 I CA -0.871 60.147 61.300 -0.470 0.000 1.124 93 I CB 1.089 38.834 38.000 -0.426 0.000 1.289 93 I HN 0.413 nan 8.210 nan 0.000 0.441 94 Y N 4.695 124.955 120.300 -0.067 0.000 2.341 94 Y HA 0.475 5.025 4.550 -0.001 0.000 0.338 94 Y C 0.194 176.043 175.900 -0.086 0.000 0.965 94 Y CA -0.934 57.110 58.100 -0.095 0.000 1.108 94 Y CB 1.940 40.468 38.460 0.114 0.000 1.180 94 Y HN 0.179 nan 8.280 nan 0.000 0.458 95 V N 3.145 123.007 119.914 -0.086 0.000 2.439 95 V HA 0.099 4.219 4.120 -0.000 0.000 0.282 95 V C -0.136 176.040 176.094 0.137 0.000 1.039 95 V CA -0.777 61.553 62.300 0.050 0.000 0.913 95 V CB 1.408 33.257 31.823 0.043 0.000 0.983 95 V HN 0.674 nan 8.190 nan 0.000 0.460 96 D N 4.391 124.887 120.400 0.160 0.000 2.348 96 D HA 0.257 4.897 4.640 -0.000 0.000 0.259 96 D C 0.127 176.548 176.300 0.201 0.000 1.296 96 D CA 0.072 54.171 54.000 0.166 0.000 0.931 96 D CB 1.069 41.999 40.800 0.216 0.000 1.067 96 D HN 0.677 nan 8.370 nan 0.000 0.503 97 A N 4.235 127.160 122.820 0.175 0.000 2.260 97 A HA 0.396 4.715 4.320 -0.000 0.000 0.312 97 A C -0.167 177.491 177.584 0.123 0.000 1.321 97 A CA -0.677 51.452 52.037 0.153 0.000 0.928 97 A CB 0.668 19.657 19.000 -0.017 0.000 1.158 97 A HN 0.362 nan 8.150 nan 0.000 0.542 98 V N 5.457 125.457 119.914 0.143 0.000 2.304 98 V HA 0.217 4.336 4.120 -0.000 0.000 0.262 98 V C 0.781 176.850 176.094 -0.042 0.000 1.061 98 V CA 0.277 62.606 62.300 0.048 0.000 0.872 98 V CB -0.289 31.572 31.823 0.063 0.000 1.077 98 V HN 0.881 nan 8.190 nan 0.000 0.480 99 I N 0.779 121.296 120.570 -0.088 0.000 4.338 99 I HA 0.345 4.515 4.170 -0.000 0.000 0.329 99 I C 1.461 177.521 176.117 -0.094 0.000 1.378 99 I CA 0.163 61.427 61.300 -0.059 0.000 1.170 99 I CB 0.254 38.222 38.000 -0.053 0.000 1.206 99 I HN 0.464 nan 8.210 nan 0.000 0.432 100 N N 1.849 120.462 118.700 -0.144 0.000 2.396 100 N HA -0.074 4.666 4.740 -0.000 0.000 0.180 100 N C 0.421 175.947 175.510 0.027 0.000 1.028 100 N CA 0.994 54.037 53.050 -0.012 0.000 0.893 100 N CB 0.137 38.725 38.487 0.169 0.000 0.967 100 N HN 0.698 nan 8.380 nan 0.000 0.440 101 H N -3.400 115.690 119.070 0.033 0.000 3.014 101 H HA 0.267 4.823 4.556 -0.001 0.000 0.337 101 H C -0.602 174.723 175.328 -0.005 0.000 1.320 101 H CA -0.974 55.089 56.048 0.025 0.000 1.128 101 H CB 0.553 30.332 29.762 0.028 0.000 1.862 101 H HN -0.192 nan 8.280 nan 0.000 0.536 102 M N 0.958 120.634 119.600 0.128 0.000 2.365 102 M HA 0.289 4.769 4.480 -0.000 0.000 0.222 102 M C 1.187 177.543 176.300 0.094 0.000 0.878 102 M CA -0.436 54.822 55.300 -0.071 0.000 1.637 102 M CB 0.190 32.466 32.600 -0.540 0.000 1.178 102 M HN 0.863 nan 8.290 nan 0.000 0.828 103 C N -0.071 119.266 119.300 0.063 0.000 2.560 103 C HA 0.724 5.183 4.460 -0.000 0.000 0.334 103 C C 1.048 176.110 174.990 0.120 0.000 1.404 103 C CA -0.963 58.135 59.018 0.134 0.000 2.410 103 C CB -0.743 27.089 27.740 0.153 0.000 2.268 103 C HN 0.854 nan 8.230 nan 0.000 0.673 104 G N 1.078 109.933 108.800 0.093 0.000 2.353 104 G HA2 0.176 4.135 3.960 -0.000 0.000 0.239 104 G HA3 0.176 4.135 3.960 -0.000 0.000 0.239 104 G C 0.612 175.544 174.900 0.054 0.000 1.295 104 G CA 0.420 45.545 45.100 0.041 0.000 0.884 104 G HN 1.112 nan 8.290 nan 0.000 0.537 105 N N 1.005 119.707 118.700 0.003 0.000 2.453 105 N HA 0.027 4.767 4.740 -0.000 0.000 0.183 105 N C 1.708 177.209 175.510 -0.015 0.000 1.041 105 N CA 1.420 54.461 53.050 -0.016 0.000 0.900 105 N CB 0.187 38.646 38.487 -0.047 0.000 0.961 105 N HN 0.433 nan 8.380 nan 0.000 0.443 106 A N 0.022 122.837 122.820 -0.007 0.000 2.308 106 A HA 0.327 4.646 4.320 -0.000 0.000 0.217 106 A C 0.356 177.940 177.584 0.000 0.000 1.216 106 A CA -0.418 51.610 52.037 -0.014 0.000 0.864 106 A CB 0.071 19.059 19.000 -0.018 0.000 0.902 106 A HN 0.126 nan 8.150 nan 0.000 0.499 107 V N 1.638 121.574 119.914 0.037 0.000 2.655 107 V HA 0.068 4.187 4.120 -0.000 0.000 0.300 107 V C 0.805 176.889 176.094 -0.018 0.000 1.044 107 V CA 0.060 62.399 62.300 0.066 0.000 1.095 107 V CB 1.112 33.048 31.823 0.188 0.000 0.952 107 V HN 0.429 nan 8.190 nan 0.000 0.485 108 S N 3.494 119.163 115.700 -0.053 0.000 2.562 108 S HA 0.441 4.911 4.470 -0.000 0.000 0.281 108 S C 0.493 174.887 174.600 -0.343 0.000 1.333 108 S CA -0.193 57.919 58.200 -0.146 0.000 1.052 108 S CB 0.960 64.098 63.200 -0.104 0.000 0.884 108 S HN 1.066 nan 8.310 nan 0.000 0.506 109 A N 2.322 124.906 122.820 -0.393 0.000 2.425 109 A HA 0.675 4.995 4.320 -0.000 0.000 0.242 109 A C 1.001 178.239 177.584 -0.578 0.000 1.077 109 A CA 0.468 52.120 52.037 -0.641 0.000 0.781 109 A CB -0.380 18.373 19.000 -0.412 0.000 1.020 109 A HN 1.323 nan 8.150 nan 0.000 0.494 110 G N -0.614 107.682 108.800 -0.840 0.000 2.334 110 G HA2 0.376 4.336 3.960 -0.000 0.000 0.249 110 G HA3 0.376 4.336 3.960 -0.000 0.000 0.249 110 G C 0.066 174.779 174.900 -0.312 0.000 1.327 110 G CA 0.569 45.449 45.100 -0.367 0.000 0.979 110 G HN 1.706 nan 8.290 nan 0.000 0.471 111 T N -2.199 112.345 114.554 -0.016 0.000 3.266 111 T HA 0.521 4.871 4.350 -0.000 0.000 0.278 111 T C 0.766 175.572 174.700 0.178 0.000 1.010 111 T CA 0.961 63.143 62.100 0.138 0.000 0.909 111 T CB 0.693 69.645 68.868 0.141 0.000 1.122 111 T HN 1.110 nan 8.240 nan 0.000 0.536 112 S N 2.903 118.728 115.700 0.208 0.000 4.139 112 S HA 0.470 4.940 4.470 -0.000 0.000 0.215 112 S C 0.184 174.947 174.600 0.273 0.000 1.390 112 S CA -0.505 57.823 58.200 0.214 0.000 0.885 112 S CB -1.019 62.288 63.200 0.177 0.000 1.560 112 S HN 0.777 nan 8.310 nan 0.000 0.449 113 S N 1.080 116.888 115.700 0.179 0.000 2.618 113 S HA 0.406 4.876 4.470 -0.000 0.000 0.277 113 S C 0.894 175.507 174.600 0.021 0.000 1.138 113 S CA -0.333 57.897 58.200 0.049 0.000 0.844 113 S CB 1.079 64.289 63.200 0.018 0.000 1.127 113 S HN 0.426 nan 8.310 nan 0.000 0.474 114 T N -3.118 111.418 114.554 -0.030 0.000 3.072 114 T HA -0.011 4.339 4.350 -0.000 0.000 0.266 114 T C 1.077 175.778 174.700 0.001 0.000 1.127 114 T CA 0.808 62.894 62.100 -0.024 0.000 1.107 114 T CB -0.587 68.248 68.868 -0.054 0.000 0.910 114 T HN 0.620 nan 8.240 nan 0.000 0.513 115 c N 0.804 119.412 118.600 0.012 0.000 3.385 115 c HA 0.668 5.238 4.570 -0.000 0.000 0.288 115 c C 2.035 176.155 174.090 0.050 0.000 1.429 115 c CA -0.144 56.205 56.329 0.032 0.000 1.778 115 c CB -1.029 41.500 42.510 0.031 0.000 2.503 115 c HN 0.872 nan 8.230 nan 0.000 0.646 116 G N 1.651 110.489 108.800 0.063 0.000 2.148 116 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.254 116 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.254 116 G C 0.184 175.156 174.900 0.121 0.000 0.981 116 G CA 0.616 45.770 45.100 0.090 0.000 0.670 116 G HN 0.578 nan 8.290 nan 0.000 0.528 117 S N -0.320 115.451 115.700 0.118 0.000 2.560 117 S HA 0.378 4.848 4.470 -0.000 0.000 0.284 117 S C 0.143 174.903 174.600 0.266 0.000 1.327 117 S CA -0.364 57.930 58.200 0.157 0.000 1.055 117 S CB 0.790 64.054 63.200 0.108 0.000 0.868 117 S HN 0.538 nan 8.310 nan 0.000 0.506 118 Y N 4.094 124.477 120.300 0.138 0.000 2.397 118 Y HA 0.458 5.007 4.550 -0.001 0.000 0.335 118 Y C -0.342 175.686 175.900 0.214 0.000 1.213 118 Y CA -0.448 57.722 58.100 0.118 0.000 1.391 118 Y CB 0.229 38.697 38.460 0.015 0.000 1.293 118 Y HN 0.566 nan 8.280 nan 0.000 0.557 119 F N 2.995 122.362 119.950 -0.972 0.000 2.668 119 F HA 0.446 4.973 4.527 -0.001 0.000 0.309 119 F C -1.882 173.256 175.800 -1.103 0.000 1.117 119 F CA -1.574 55.887 58.000 -0.899 0.000 0.951 119 F CB 1.262 39.919 39.000 -0.571 0.000 1.323 119 F HN 0.386 nan 8.300 nan 0.000 0.451 120 N N 2.488 120.638 118.700 -0.917 0.000 2.640 120 N HA 0.421 5.160 4.740 -0.000 0.000 0.262 120 N C -2.598 172.618 175.510 -0.489 0.000 1.174 120 N CA -2.213 50.440 53.050 -0.662 0.000 0.791 120 N CB 1.884 40.161 38.487 -0.350 0.000 1.279 120 N HN 0.262 nan 8.380 nan 0.000 0.535 121 P HA -0.011 nan 4.420 nan 0.000 0.216 121 P C 1.297 178.513 177.300 -0.140 0.000 1.150 121 P CA 1.112 64.120 63.100 -0.153 0.000 0.837 121 P CB 0.227 31.940 31.700 0.022 0.000 0.786 122 G N -0.844 107.872 108.800 -0.141 0.000 2.422 122 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.218 122 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.218 122 G C 1.443 176.291 174.900 -0.087 0.000 1.146 122 G CA 0.753 45.793 45.100 -0.100 0.000 0.769 122 G HN 0.233 nan 8.290 nan 0.000 0.547 123 S N 0.065 115.707 115.700 -0.097 0.000 2.575 123 S HA 0.171 4.640 4.470 -0.000 0.000 0.215 123 S C 0.924 175.507 174.600 -0.028 0.000 0.966 123 S CA -0.316 57.853 58.200 -0.051 0.000 0.911 123 S CB 0.188 63.370 63.200 -0.031 0.000 0.780 123 S HN 0.372 nan 8.310 nan 0.000 0.514 124 R N 1.201 121.654 120.500 -0.078 0.000 3.770 124 R HA -0.152 4.188 4.340 -0.000 0.000 0.305 124 R C -0.871 175.551 176.300 0.203 0.000 1.184 124 R CA 0.623 56.711 56.100 -0.019 0.000 0.823 124 R CB -2.622 27.686 30.300 0.013 0.000 1.285 124 R HN 0.441 nan 8.270 nan 0.000 0.499 125 D N 0.181 120.559 120.400 -0.036 0.000 2.373 125 D HA 0.366 5.006 4.640 -0.000 0.000 0.227 125 D C -0.742 175.436 176.300 -0.204 0.000 1.091 125 D CA -0.406 53.611 54.000 0.028 0.000 0.840 125 D CB 0.171 40.984 40.800 0.022 0.000 1.060 125 D HN 0.086 nan 8.370 nan 0.000 0.502 126 F N 5.410 125.514 119.950 0.257 0.000 2.550 126 F HA 0.294 4.820 4.527 -0.001 0.000 0.348 126 F C -1.397 174.494 175.800 0.150 0.000 1.219 126 F CA -1.585 56.545 58.000 0.215 0.000 1.203 126 F CB 1.964 41.122 39.000 0.264 0.000 1.436 126 F HN 0.280 nan 8.300 nan 0.000 0.541 127 P HA -0.115 nan 4.420 nan 0.000 0.226 127 P C 1.323 178.701 177.300 0.130 0.000 1.153 127 P CA 0.878 64.088 63.100 0.183 0.000 0.777 127 P CB 0.298 32.105 31.700 0.180 0.000 0.794 128 A N -0.422 122.473 122.820 0.125 0.000 2.167 128 A HA 0.029 4.349 4.320 -0.000 0.000 0.214 128 A C 2.166 179.741 177.584 -0.014 0.000 1.151 128 A CA 0.813 52.886 52.037 0.059 0.000 0.735 128 A CB -1.121 17.912 19.000 0.054 0.000 0.802 128 A HN 0.058 nan 8.150 nan 0.000 0.467 129 V N 0.649 120.526 119.914 -0.062 0.000 2.283 129 V HA 0.021 4.140 4.120 -0.000 0.000 0.239 129 V C -1.498 174.525 176.094 -0.118 0.000 1.035 129 V CA 1.213 63.379 62.300 -0.222 0.000 1.018 129 V CB -1.014 30.426 31.823 -0.638 0.000 0.658 129 V HN 0.452 nan 8.190 nan 0.000 0.459 130 P HA 0.375 nan 4.420 nan 0.000 0.290 130 P C -1.857 175.504 177.300 0.102 0.000 1.275 130 P CA -0.148 62.984 63.100 0.054 0.000 0.841 130 P CB 1.326 33.105 31.700 0.132 0.000 1.042 131 Y N -0.471 120.010 120.300 0.301 0.000 2.524 131 Y HA 0.534 5.084 4.550 -0.001 0.000 0.344 131 Y C 0.751 176.874 175.900 0.371 0.000 1.012 131 Y CA -0.428 57.858 58.100 0.311 0.000 1.068 131 Y CB 2.306 40.908 38.460 0.238 0.000 1.249 131 Y HN 0.335 nan 8.280 nan 0.000 0.468 132 S N -0.663 115.332 115.700 0.492 0.000 2.811 132 S HA 0.450 4.920 4.470 -0.000 0.000 0.311 132 S C 1.118 175.987 174.600 0.448 0.000 1.152 132 S CA -0.356 58.081 58.200 0.395 0.000 0.864 132 S CB 1.264 64.593 63.200 0.214 0.000 1.226 132 S HN 0.908 nan 8.310 nan 0.000 0.541 133 G N 0.785 109.780 108.800 0.324 0.000 2.475 133 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.220 133 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.220 133 G C 1.280 176.341 174.900 0.268 0.000 1.125 133 G CA 1.006 46.294 45.100 0.313 0.000 0.755 133 G HN 0.831 nan 8.290 nan 0.000 0.565 134 A N 0.467 123.387 122.820 0.167 0.000 2.178 134 A HA 0.016 4.335 4.320 -0.000 0.000 0.218 134 A C 1.677 179.291 177.584 0.049 0.000 1.157 134 A CA 1.691 53.781 52.037 0.089 0.000 0.689 134 A CB -0.089 18.936 19.000 0.041 0.000 0.787 134 A HN 0.295 nan 8.150 nan 0.000 0.465 135 D N -1.741 118.669 120.400 0.016 0.000 2.363 135 D HA 0.278 4.918 4.640 -0.000 0.000 0.214 135 D C -0.500 175.407 176.300 -0.655 0.000 1.093 135 D CA 0.193 54.025 54.000 -0.281 0.000 0.837 135 D CB 0.147 40.749 40.800 -0.330 0.000 0.948 135 D HN 0.392 nan 8.370 nan 0.000 0.507 136 F N 0.128 120.058 119.950 -0.032 0.000 2.618 136 F HA 0.338 4.865 4.527 -0.001 0.000 0.332 136 F C 1.281 177.072 175.800 -0.016 0.000 1.061 136 F CA -1.070 56.906 58.000 -0.041 0.000 0.974 136 F CB 0.877 39.870 39.000 -0.011 0.000 1.310 136 F HN -0.380 nan 8.300 nan 0.000 0.491 137 N N 0.812 119.625 118.700 0.188 0.000 2.295 137 N HA 0.001 4.740 4.740 -0.000 0.000 0.221 137 N C 0.696 176.256 175.510 0.084 0.000 1.129 137 N CA 0.267 53.375 53.050 0.096 0.000 0.836 137 N CB -0.226 38.300 38.487 0.065 0.000 1.040 137 N HN 0.586 nan 8.380 nan 0.000 0.494 138 D N 0.541 121.002 120.400 0.102 0.000 2.133 138 D HA -0.161 4.479 4.640 -0.000 0.000 0.192 138 D C 1.735 178.059 176.300 0.040 0.000 1.001 138 D CA 1.388 55.424 54.000 0.059 0.000 0.844 138 D CB 0.044 40.878 40.800 0.058 0.000 0.944 138 D HN 0.368 nan 8.370 nan 0.000 0.447 139 G N 0.413 109.239 108.800 0.044 0.000 2.464 139 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.217 139 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.217 139 G C 1.602 176.515 174.900 0.022 0.000 1.138 139 G CA 0.325 45.443 45.100 0.029 0.000 0.793 139 G HN 0.215 nan 8.290 nan 0.000 0.539 140 K N -0.536 119.880 120.400 0.026 0.000 2.186 140 K HA 0.041 4.360 4.320 -0.000 0.000 0.202 140 K C 0.962 177.569 176.600 0.012 0.000 1.052 140 K CA -0.020 56.278 56.287 0.018 0.000 0.965 140 K CB -0.165 32.347 32.500 0.019 0.000 0.746 140 K HN 0.262 nan 8.250 nan 0.000 0.457 141 c N 2.327 120.936 118.600 0.014 0.000 2.637 141 c HA 0.181 4.751 4.570 -0.000 0.000 0.418 141 c C 0.915 175.005 174.090 0.000 0.000 1.319 141 c CA -0.310 56.022 56.329 0.005 0.000 1.949 141 c CB 0.139 42.652 42.510 0.005 0.000 2.639 141 c HN 0.356 nan 8.230 nan 0.000 0.594 142 K N 2.962 123.358 120.400 -0.006 0.000 2.374 142 K HA 0.122 4.441 4.320 -0.000 0.000 0.202 142 K C 0.911 177.505 176.600 -0.011 0.000 1.040 142 K CA 0.174 56.457 56.287 -0.007 0.000 1.085 142 K CB -0.028 32.468 32.500 -0.007 0.000 0.873 142 K HN 0.920 nan 8.250 nan 0.000 0.539 143 T N -2.607 111.938 114.554 -0.015 0.000 2.868 143 T HA 0.271 4.621 4.350 -0.000 0.000 0.292 143 T C 1.540 176.231 174.700 -0.015 0.000 1.028 143 T CA -0.035 62.054 62.100 -0.018 0.000 1.059 143 T CB 1.647 70.499 68.868 -0.027 0.000 0.991 143 T HN 0.137 nan 8.240 nan 0.000 0.531 144 G N 0.617 109.408 108.800 -0.015 0.000 2.432 144 G HA2 -0.162 3.797 3.960 -0.000 0.000 0.219 144 G HA3 -0.162 3.797 3.960 -0.000 0.000 0.219 144 G C 1.659 176.550 174.900 -0.015 0.000 1.135 144 G CA 0.782 45.874 45.100 -0.013 0.000 0.767 144 G HN 0.966 nan 8.290 nan 0.000 0.550 145 S N -1.086 114.602 115.700 -0.019 0.000 2.503 145 S HA 0.364 4.833 4.470 -0.000 0.000 0.217 145 S C 1.985 176.571 174.600 -0.025 0.000 0.999 145 S CA 1.009 59.195 58.200 -0.022 0.000 0.914 145 S CB 0.120 63.305 63.200 -0.026 0.000 0.782 145 S HN 1.481 nan 8.310 nan 0.000 0.520 146 G N 0.901 109.687 108.800 -0.023 0.000 2.205 146 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.261 146 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.261 146 G C -0.354 174.528 174.900 -0.031 0.000 0.980 146 G CA 0.408 45.495 45.100 -0.022 0.000 0.632 146 G HN 0.577 nan 8.290 nan 0.000 0.533 147 D N -0.305 120.071 120.400 -0.040 0.000 2.384 147 D HA 0.597 5.236 4.640 -0.000 0.000 0.250 147 D C 0.942 177.204 176.300 -0.064 0.000 1.029 147 D CA -0.701 53.266 54.000 -0.055 0.000 0.990 147 D CB 0.865 41.631 40.800 -0.057 0.000 1.175 147 D HN 0.213 nan 8.370 nan 0.000 0.532 148 I N 1.158 121.675 120.570 -0.087 0.000 2.533 148 I HA -0.002 4.168 4.170 -0.000 0.000 0.284 148 I C 1.221 177.280 176.117 -0.096 0.000 1.109 148 I CA 0.610 61.833 61.300 -0.128 0.000 1.412 148 I CB 0.476 38.354 38.000 -0.202 0.000 1.396 148 I HN 0.319 nan 8.210 nan 0.000 0.543 149 E N 3.500 123.646 120.200 -0.089 0.000 2.453 149 E HA 0.095 4.444 4.350 -0.000 0.000 0.211 149 E C -0.143 176.451 176.600 -0.010 0.000 0.897 149 E CA 0.018 56.397 56.400 -0.035 0.000 1.063 149 E CB 0.564 30.248 29.700 -0.027 0.000 1.080 149 E HN 0.520 nan 8.360 nan 0.000 0.512 150 N N -0.284 118.381 118.700 -0.058 0.000 2.599 150 N HA 0.065 4.805 4.740 -0.000 0.000 0.283 150 N C -0.992 174.493 175.510 -0.041 0.000 1.160 150 N CA -0.279 52.771 53.050 0.000 0.000 0.869 150 N CB 0.291 38.776 38.487 -0.004 0.000 1.448 150 N HN -0.096 nan 8.380 nan 0.000 0.535 151 Y N 1.287 121.593 120.300 0.010 0.000 2.616 151 Y HA 0.085 4.635 4.550 0.000 0.000 0.296 151 Y C 1.424 177.324 175.900 0.001 0.000 1.154 151 Y CA 0.411 58.515 58.100 0.008 0.000 1.325 151 Y CB 0.181 38.642 38.460 0.003 0.000 1.007 151 Y HN 0.519 nan 8.280 nan 0.000 0.542 152 N N -0.001 118.761 118.700 0.103 0.000 2.515 152 N HA -0.086 4.653 4.740 -0.000 0.000 0.185 152 N C -0.270 175.255 175.510 0.025 0.000 1.109 152 N CA 0.743 53.828 53.050 0.059 0.000 0.903 152 N CB -0.021 38.492 38.487 0.042 0.000 0.969 152 N HN 0.279 nan 8.380 nan 0.000 0.450 153 D N -0.095 120.306 120.400 0.001 0.000 2.460 153 D HA 0.396 5.036 4.640 -0.000 0.000 0.232 153 D C 0.742 177.023 176.300 -0.031 0.000 1.079 153 D CA -0.564 53.426 54.000 -0.017 0.000 0.864 153 D CB 1.033 41.817 40.800 -0.027 0.000 1.048 153 D HN 0.005 nan 8.370 nan 0.000 0.523 154 A N 2.923 125.734 122.820 -0.015 0.000 1.940 154 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 154 A C 2.015 179.585 177.584 -0.023 0.000 1.176 154 A CA 1.796 53.824 52.037 -0.016 0.000 0.631 154 A CB -0.594 18.403 19.000 -0.006 0.000 0.814 154 A HN 0.595 nan 8.150 nan 0.000 0.446 155 T N 0.627 115.169 114.554 -0.021 0.000 2.708 155 T HA -0.220 4.129 4.350 -0.000 0.000 0.266 155 T C 2.125 176.812 174.700 -0.021 0.000 1.037 155 T CA 1.841 63.931 62.100 -0.017 0.000 1.146 155 T CB -0.370 68.490 68.868 -0.014 0.000 0.865 155 T HN 0.886 nan 8.240 nan 0.000 0.435 156 Q N 0.833 120.610 119.800 -0.038 0.000 2.224 156 Q HA -0.020 4.320 4.340 -0.000 0.000 0.203 156 Q C 2.186 178.148 176.000 -0.062 0.000 0.970 156 Q CA 1.060 56.834 55.803 -0.050 0.000 0.865 156 Q CB -0.677 28.022 28.738 -0.065 0.000 0.922 156 Q HN 0.323 nan 8.270 nan 0.000 0.445 157 V N 1.092 120.952 119.914 -0.091 0.000 2.469 157 V HA -0.235 3.885 4.120 -0.000 0.000 0.251 157 V C 2.178 178.314 176.094 0.070 0.000 1.064 157 V CA 2.118 64.367 62.300 -0.085 0.000 1.066 157 V CB -0.466 31.265 31.823 -0.154 0.000 0.667 157 V HN 0.283 nan 8.190 nan 0.000 0.461 158 R N -0.199 120.323 120.500 0.036 0.000 2.140 158 R HA 0.022 4.361 4.340 -0.000 0.000 0.213 158 R C 1.692 178.029 176.300 0.062 0.000 1.059 158 R CA 0.975 57.115 56.100 0.067 0.000 1.000 158 R CB -0.267 30.056 30.300 0.038 0.000 0.910 158 R HN 0.469 nan 8.270 nan 0.000 0.455 159 D N -1.464 118.955 120.400 0.032 0.000 2.392 159 D HA 0.110 4.750 4.640 -0.000 0.000 0.206 159 D C 0.096 176.411 176.300 0.024 0.000 1.046 159 D CA 0.289 54.305 54.000 0.026 0.000 0.865 159 D CB 0.309 41.116 40.800 0.012 0.000 0.969 159 D HN 0.074 nan 8.370 nan 0.000 0.509 160 c N 0.629 119.236 118.600 0.010 0.000 2.354 160 c HA 0.502 5.072 4.570 -0.000 0.000 0.381 160 c C 0.618 174.697 174.090 -0.017 0.000 1.240 160 c CA -0.953 55.371 56.329 -0.008 0.000 2.089 160 c CB 1.230 43.721 42.510 -0.033 0.000 2.234 160 c HN 0.048 nan 8.230 nan 0.000 0.544 161 R N 1.147 121.624 120.500 -0.037 0.000 2.248 161 R HA 0.316 4.655 4.340 -0.000 0.000 0.328 161 R C -0.613 175.613 176.300 -0.124 0.000 1.067 161 R CA -0.462 55.600 56.100 -0.064 0.000 0.924 161 R CB 0.245 30.511 30.300 -0.057 0.000 1.013 161 R HN 0.477 nan 8.270 nan 0.000 0.454 162 L N 3.580 124.682 121.223 -0.202 0.000 2.638 162 L HA -0.070 4.270 4.340 -0.000 0.000 0.273 162 L C 0.684 177.411 176.870 -0.238 0.000 1.147 162 L CA 1.089 55.753 54.840 -0.294 0.000 0.941 162 L CB 0.361 42.106 42.059 -0.523 0.000 1.251 162 L HN 0.870 nan 8.230 nan 0.000 0.479 163 S N 3.772 119.373 115.700 -0.165 0.000 3.587 163 S HA -0.183 4.287 4.470 -0.000 0.000 0.337 163 S C 1.208 175.719 174.600 -0.149 0.000 1.119 163 S CA 1.523 59.631 58.200 -0.154 0.000 0.976 163 S CB -1.740 61.346 63.200 -0.190 0.000 0.922 163 S HN 2.408 nan 8.310 nan 0.000 0.503 164 G N -0.837 107.889 108.800 -0.124 0.000 2.184 164 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.264 164 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.264 164 G C 0.052 174.894 174.900 -0.097 0.000 0.975 164 G CA 0.298 45.340 45.100 -0.097 0.000 0.642 164 G HN 1.038 nan 8.290 nan 0.000 0.536 165 L N 1.017 122.151 121.223 -0.149 0.000 2.462 165 L HA 0.300 4.640 4.340 -0.000 0.000 0.272 165 L C 1.391 178.234 176.870 -0.046 0.000 1.166 165 L CA -0.516 54.239 54.840 -0.142 0.000 0.880 165 L CB 0.584 42.403 42.059 -0.400 0.000 1.142 165 L HN 0.101 nan 8.230 nan 0.000 0.473 166 L N 3.411 124.640 121.223 0.010 0.000 2.584 166 L HA -0.036 4.303 4.340 -0.000 0.000 0.272 166 L C 0.186 177.188 176.870 0.219 0.000 1.195 166 L CA 0.279 55.134 54.840 0.024 0.000 0.920 166 L CB 0.124 42.076 42.059 -0.178 0.000 1.173 166 L HN 0.580 nan 8.230 nan 0.000 0.489 167 D N 3.785 124.328 120.400 0.238 0.000 2.317 167 D HA 0.341 4.981 4.640 -0.000 0.000 0.234 167 D C -0.294 176.121 176.300 0.192 0.000 1.112 167 D CA -0.359 53.763 54.000 0.203 0.000 0.840 167 D CB 0.869 41.736 40.800 0.111 0.000 1.078 167 D HN 0.249 nan 8.370 nan 0.000 0.486 168 L N 2.481 123.715 121.223 0.018 0.000 2.426 168 L HA 0.294 4.633 4.340 -0.000 0.000 0.271 168 L C 0.682 177.443 176.870 -0.180 0.000 1.169 168 L CA -0.650 54.023 54.840 -0.278 0.000 0.836 168 L CB 0.860 42.697 42.059 -0.370 0.000 1.112 168 L HN 0.515 nan 8.230 nan 0.000 0.465 169 A N 5.056 127.726 122.820 -0.250 0.000 2.990 169 A HA 0.277 4.597 4.320 -0.000 0.000 0.282 169 A C 1.031 178.556 177.584 -0.099 0.000 1.688 169 A CA -0.301 51.663 52.037 -0.123 0.000 1.391 169 A CB -0.579 18.361 19.000 -0.099 0.000 1.112 169 A HN 0.819 nan 8.150 nan 0.000 0.588 170 L N 1.351 122.532 121.223 -0.070 0.000 2.622 170 L HA -0.046 4.294 4.340 -0.000 0.000 0.233 170 L C 2.316 179.167 176.870 -0.032 0.000 1.156 170 L CA 0.839 55.647 54.840 -0.053 0.000 0.866 170 L CB -0.158 41.880 42.059 -0.034 0.000 0.980 170 L HN 0.708 nan 8.230 nan 0.000 0.448 171 G N -0.054 108.732 108.800 -0.023 0.000 2.650 171 G HA2 -0.073 3.886 3.960 -0.000 0.000 0.214 171 G HA3 -0.073 3.886 3.960 -0.000 0.000 0.214 171 G C 0.724 175.622 174.900 -0.003 0.000 1.136 171 G CA -0.119 44.974 45.100 -0.012 0.000 0.789 171 G HN 0.248 nan 8.290 nan 0.000 0.536 172 K N 0.601 121.001 120.400 -0.001 0.000 2.201 172 K HA 0.183 4.503 4.320 -0.000 0.000 0.278 172 K C 0.288 176.912 176.600 0.040 0.000 1.027 172 K CA -0.329 55.976 56.287 0.029 0.000 0.909 172 K CB 1.853 34.383 32.500 0.050 0.000 1.062 172 K HN -0.067 nan 8.250 nan 0.000 0.465 173 D N 1.795 122.226 120.400 0.052 0.000 2.149 173 D HA -0.243 4.397 4.640 -0.000 0.000 0.198 173 D C 1.457 177.798 176.300 0.069 0.000 0.990 173 D CA 1.454 55.481 54.000 0.046 0.000 0.839 173 D CB 0.057 40.885 40.800 0.047 0.000 0.948 173 D HN 0.620 nan 8.370 nan 0.000 0.460 174 Y N 0.252 120.562 120.300 0.016 0.000 2.128 174 Y HA -0.196 4.354 4.550 0.000 0.000 0.284 174 Y C 2.085 178.027 175.900 0.069 0.000 1.154 174 Y CA 1.486 59.609 58.100 0.039 0.000 1.149 174 Y CB -0.475 38.014 38.460 0.049 0.000 0.976 174 Y HN -0.078 nan 8.280 nan 0.000 0.505 175 V N 0.799 120.734 119.914 0.035 0.000 2.307 175 V HA -0.288 3.831 4.120 -0.000 0.000 0.245 175 V C 2.371 178.425 176.094 -0.066 0.000 1.045 175 V CA 2.236 64.533 62.300 -0.004 0.000 1.024 175 V CB -0.636 31.158 31.823 -0.048 0.000 0.651 175 V HN 0.330 nan 8.190 nan 0.000 0.449 176 R N 0.158 120.620 120.500 -0.063 0.000 2.103 176 R HA -0.166 4.174 4.340 -0.000 0.000 0.242 176 R C 2.531 178.762 176.300 -0.115 0.000 1.142 176 R CA 1.842 57.894 56.100 -0.080 0.000 0.960 176 R CB -0.543 29.723 30.300 -0.056 0.000 0.858 176 R HN 0.450 nan 8.270 nan 0.000 0.439 177 S N 0.437 116.057 115.700 -0.133 0.000 2.387 177 S HA -0.046 4.424 4.470 -0.000 0.000 0.226 177 S C 1.657 176.133 174.600 -0.206 0.000 1.026 177 S CA 0.904 59.011 58.200 -0.154 0.000 0.972 177 S CB 0.052 63.175 63.200 -0.129 0.000 0.814 177 S HN 0.191 nan 8.310 nan 0.000 0.477 178 K N 1.444 121.673 120.400 -0.286 0.000 2.097 178 K HA 0.086 4.405 4.320 -0.000 0.000 0.206 178 K C 1.903 178.362 176.600 -0.235 0.000 1.049 178 K CA 0.910 57.045 56.287 -0.253 0.000 0.933 178 K CB -0.655 31.665 32.500 -0.300 0.000 0.717 178 K HN 0.407 nan 8.250 nan 0.000 0.442 179 I N 0.998 121.441 120.570 -0.211 0.000 2.252 179 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 179 I C 2.398 178.350 176.117 -0.276 0.000 1.102 179 I CA 1.086 62.202 61.300 -0.306 0.000 1.385 179 I CB -0.368 37.521 38.000 -0.186 0.000 1.064 179 I HN 0.027 nan 8.210 nan 0.000 0.414 180 A N 0.218 122.904 122.820 -0.225 0.000 1.972 180 A HA -0.253 4.066 4.320 -0.000 0.000 0.219 180 A C 2.298 179.749 177.584 -0.222 0.000 1.169 180 A CA 1.789 53.689 52.037 -0.229 0.000 0.635 180 A CB -0.602 18.292 19.000 -0.178 0.000 0.810 180 A HN 0.507 nan 8.150 nan 0.000 0.446 181 E N -1.325 118.769 120.200 -0.177 0.000 2.058 181 E HA -0.262 4.087 4.350 -0.000 0.000 0.194 181 E C 1.847 178.404 176.600 -0.071 0.000 0.997 181 E CA 1.620 57.945 56.400 -0.125 0.000 0.801 181 E CB -0.373 29.269 29.700 -0.096 0.000 0.746 181 E HN 0.700 nan 8.360 nan 0.000 0.450 182 Y N 0.966 121.105 120.300 -0.268 0.000 2.097 182 Y HA -0.207 4.343 4.550 -0.000 0.000 0.282 182 Y C 2.051 177.847 175.900 -0.173 0.000 1.152 182 Y CA 2.077 60.029 58.100 -0.246 0.000 1.136 182 Y CB -0.385 37.692 38.460 -0.639 0.000 0.975 182 Y HN 0.046 nan 8.280 nan 0.000 0.498 183 M N 0.050 119.349 119.600 -0.500 0.000 2.229 183 M HA -0.191 4.289 4.480 -0.000 0.000 0.264 183 M C 1.639 177.791 176.300 -0.247 0.000 1.063 183 M CA 1.412 56.378 55.300 -0.557 0.000 1.114 183 M CB -0.346 31.818 32.600 -0.726 0.000 1.387 183 M HN 0.233 nan 8.290 nan 0.000 0.420 184 N N -0.409 118.137 118.700 -0.257 0.000 2.331 184 N HA -0.142 4.598 4.740 -0.000 0.000 0.180 184 N C 1.517 176.986 175.510 -0.069 0.000 1.019 184 N CA 1.012 53.882 53.050 -0.300 0.000 0.881 184 N CB -0.531 37.565 38.487 -0.652 0.000 0.972 184 N HN 0.565 nan 8.380 nan 0.000 0.435 185 H N 0.674 119.669 119.070 -0.125 0.000 2.319 185 H HA -0.022 4.533 4.556 -0.001 0.000 0.299 185 H C 1.950 177.278 175.328 -0.001 0.000 1.092 185 H CA 1.113 57.144 56.048 -0.028 0.000 1.302 185 H CB 0.124 29.885 29.762 -0.002 0.000 1.373 185 H HN 0.078 nan 8.280 nan 0.000 0.497 186 L N 0.253 121.446 121.223 -0.050 0.000 2.056 186 L HA -0.181 4.158 4.340 -0.000 0.000 0.207 186 L C 2.664 179.552 176.870 0.029 0.000 1.078 186 L CA 0.923 55.726 54.840 -0.062 0.000 0.749 186 L CB -0.292 41.699 42.059 -0.113 0.000 0.901 186 L HN 0.346 nan 8.230 nan 0.000 0.433 187 I N 0.071 120.676 120.570 0.058 0.000 2.163 187 I HA -0.325 3.845 4.170 -0.000 0.000 0.243 187 I C 2.025 178.217 176.117 0.125 0.000 1.085 187 I CA 1.381 62.716 61.300 0.058 0.000 1.347 187 I CB -0.376 37.669 38.000 0.076 0.000 1.044 187 I HN 0.279 nan 8.210 nan 0.000 0.408 188 D N 0.624 121.127 120.400 0.171 0.000 2.219 188 D HA -0.079 4.561 4.640 -0.000 0.000 0.205 188 D C 2.206 178.637 176.300 0.218 0.000 0.970 188 D CA 1.071 55.200 54.000 0.214 0.000 0.851 188 D CB -0.144 40.797 40.800 0.235 0.000 0.943 188 D HN 0.353 nan 8.370 nan 0.000 0.488 189 I N -0.196 120.493 120.570 0.198 0.000 2.361 189 I HA -0.122 4.048 4.170 -0.000 0.000 0.251 189 I C 1.667 177.919 176.117 0.225 0.000 1.133 189 I CA 1.383 62.798 61.300 0.192 0.000 1.413 189 I CB 0.057 38.150 38.000 0.155 0.000 1.073 189 I HN 0.179 nan 8.210 nan 0.000 0.424 190 G N -0.202 108.715 108.800 0.196 0.000 2.321 190 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.174 190 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.174 190 G C 0.156 175.059 174.900 0.005 0.000 1.008 190 G CA -0.366 44.877 45.100 0.238 0.000 0.739 190 G HN 0.037 nan 8.290 nan 0.000 0.502 191 V N 1.110 120.953 119.914 -0.119 0.000 2.872 191 V HA 0.420 4.539 4.120 -0.000 0.000 0.307 191 V C 1.697 177.547 176.094 -0.407 0.000 1.072 191 V CA 1.201 63.314 62.300 -0.310 0.000 1.148 191 V CB 1.512 33.114 31.823 -0.368 0.000 0.954 191 V HN 0.851 nan 8.190 nan 0.000 0.490 192 A N 2.815 125.309 122.820 -0.544 0.000 2.220 192 A HA 0.657 4.977 4.320 -0.000 0.000 0.211 192 A C 0.914 178.290 177.584 -0.346 0.000 1.176 192 A CA 0.814 52.516 52.037 -0.558 0.000 0.834 192 A CB -0.028 18.662 19.000 -0.517 0.000 0.868 192 A HN 1.386 nan 8.150 nan 0.000 0.488 193 G N -1.923 106.612 108.800 -0.442 0.000 2.317 193 G HA2 0.454 4.413 3.960 -0.000 0.000 0.293 193 G HA3 0.454 4.413 3.960 -0.000 0.000 0.293 193 G C -1.696 172.819 174.900 -0.643 0.000 1.287 193 G CA -0.730 44.231 45.100 -0.231 0.000 0.850 193 G HN 0.227 nan 8.290 nan 0.000 0.515 194 F N -0.073 119.858 119.950 -0.031 0.000 2.581 194 F HA 0.632 5.159 4.527 -0.000 0.000 0.311 194 F C 0.270 175.692 175.800 -0.630 0.000 1.113 194 F CA -0.829 57.035 58.000 -0.226 0.000 0.935 194 F CB 2.458 41.331 39.000 -0.213 0.000 1.232 194 F HN 0.444 nan 8.300 nan 0.000 0.445 195 R N 4.007 124.177 120.500 -0.551 0.000 2.216 195 R HA 0.388 4.727 4.340 -0.000 0.000 0.332 195 R C -1.005 175.141 176.300 -0.256 0.000 1.056 195 R CA -0.380 55.239 56.100 -0.802 0.000 0.901 195 R CB 0.282 30.247 30.300 -0.558 0.000 1.039 195 R HN 0.548 nan 8.270 nan 0.000 0.456 196 I N 4.566 125.009 120.570 -0.212 0.000 2.294 196 I HA 0.038 4.207 4.170 -0.000 0.000 0.295 196 I C 0.376 176.489 176.117 -0.007 0.000 1.098 196 I CA -0.550 60.703 61.300 -0.079 0.000 1.277 196 I CB 0.183 38.136 38.000 -0.079 0.000 1.434 196 I HN 0.609 nan 8.210 nan 0.000 0.498 197 D N 5.670 126.110 120.400 0.068 0.000 2.443 197 D HA 0.282 4.922 4.640 -0.000 0.000 0.239 197 D C 0.990 177.378 176.300 0.146 0.000 1.136 197 D CA 0.595 54.685 54.000 0.150 0.000 0.879 197 D CB 0.790 41.750 40.800 0.266 0.000 1.195 197 D HN 0.780 nan 8.370 nan 0.000 0.443 198 A N 2.644 125.572 122.820 0.181 0.000 2.822 198 A HA -0.238 4.082 4.320 -0.000 0.000 0.287 198 A C 1.842 179.544 177.584 0.197 0.000 1.479 198 A CA 1.175 53.379 52.037 0.278 0.000 0.779 198 A CB -2.164 17.053 19.000 0.361 0.000 1.022 198 A HN 0.446 nan 8.150 nan 0.000 0.532 199 S N -0.646 115.070 115.700 0.027 0.000 2.399 199 S HA -0.159 4.311 4.470 -0.000 0.000 0.231 199 S C 1.795 176.288 174.600 -0.178 0.000 1.022 199 S CA 1.510 59.654 58.200 -0.093 0.000 0.983 199 S CB -0.157 62.879 63.200 -0.273 0.000 0.803 199 S HN 0.838 nan 8.310 nan 0.000 0.480 200 K N 0.690 120.931 120.400 -0.265 0.000 2.211 200 K HA -0.151 4.169 4.320 -0.000 0.000 0.204 200 K C 1.124 177.576 176.600 -0.248 0.000 1.047 200 K CA 1.175 57.293 56.287 -0.282 0.000 0.935 200 K CB -0.121 32.158 32.500 -0.368 0.000 0.728 200 K HN 0.474 nan 8.250 nan 0.000 0.452 201 H N -0.570 118.559 119.070 0.097 0.000 2.539 201 H HA 0.161 4.717 4.556 -0.001 0.000 0.267 201 H C 0.025 175.410 175.328 0.094 0.000 0.982 201 H CA 0.409 56.512 56.048 0.092 0.000 1.146 201 H CB 0.087 29.907 29.762 0.095 0.000 1.382 201 H HN 0.177 nan 8.280 nan 0.000 0.577 202 M N 0.089 119.793 119.600 0.174 0.000 2.395 202 M HA 0.496 4.976 4.480 -0.000 0.000 0.307 202 M C -0.024 176.369 176.300 0.155 0.000 1.091 202 M CA -0.927 54.460 55.300 0.146 0.000 0.919 202 M CB 2.739 35.419 32.600 0.132 0.000 1.662 202 M HN -0.080 nan 8.290 nan 0.000 0.440 203 A N 3.135 125.995 122.820 0.067 0.000 2.498 203 A HA 0.321 4.641 4.320 -0.000 0.000 0.239 203 A C -1.878 175.681 177.584 -0.043 0.000 1.068 203 A CA -0.999 51.036 52.037 -0.003 0.000 0.766 203 A CB -0.441 18.544 19.000 -0.025 0.000 1.003 203 A HN 0.628 nan 8.150 nan 0.000 0.497 204 P HA -0.158 nan 4.420 nan 0.000 0.216 204 P C 1.644 178.876 177.300 -0.113 0.000 1.150 204 P CA 2.031 64.960 63.100 -0.285 0.000 0.843 204 P CB 0.106 31.500 31.700 -0.510 0.000 0.787 205 G N -0.667 108.077 108.800 -0.095 0.000 2.422 205 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.218 205 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.218 205 G C 1.192 176.071 174.900 -0.035 0.000 1.140 205 G CA 0.663 45.730 45.100 -0.055 0.000 0.775 205 G HN 0.185 nan 8.290 nan 0.000 0.545 206 D N 0.626 121.010 120.400 -0.027 0.000 2.123 206 D HA -0.017 4.623 4.640 -0.000 0.000 0.200 206 D C 2.587 178.875 176.300 -0.020 0.000 0.976 206 D CA 0.246 54.234 54.000 -0.019 0.000 0.831 206 D CB -0.101 40.693 40.800 -0.009 0.000 0.974 206 D HN 0.338 nan 8.370 nan 0.000 0.469 207 I N 1.186 121.755 120.570 -0.001 0.000 2.163 207 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 207 I C 2.487 178.587 176.117 -0.028 0.000 1.085 207 I CA 1.150 62.448 61.300 -0.004 0.000 1.347 207 I CB -0.259 37.776 38.000 0.057 0.000 1.044 207 I HN -0.012 nan 8.210 nan 0.000 0.408 208 K N 1.584 121.970 120.400 -0.023 0.000 2.063 208 K HA -0.230 4.090 4.320 -0.000 0.000 0.208 208 K C 2.148 178.726 176.600 -0.036 0.000 1.048 208 K CA 1.743 58.013 56.287 -0.028 0.000 0.928 208 K CB -0.134 32.352 32.500 -0.022 0.000 0.713 208 K HN 0.316 nan 8.250 nan 0.000 0.442 209 A N 1.092 123.891 122.820 -0.036 0.000 1.969 209 A HA -0.069 4.250 4.320 -0.000 0.000 0.218 209 A C 2.052 179.604 177.584 -0.052 0.000 1.169 209 A CA 1.208 53.223 52.037 -0.036 0.000 0.635 209 A CB -0.386 18.596 19.000 -0.031 0.000 0.810 209 A HN 0.355 nan 8.150 nan 0.000 0.445 210 I N -0.378 120.151 120.570 -0.068 0.000 2.233 210 I HA -0.213 3.957 4.170 -0.000 0.000 0.243 210 I C 2.265 178.313 176.117 -0.115 0.000 1.093 210 I CA 0.952 62.191 61.300 -0.102 0.000 1.380 210 I CB -0.296 37.630 38.000 -0.124 0.000 1.067 210 I HN 0.260 nan 8.210 nan 0.000 0.413 211 L N 0.304 121.464 121.223 -0.104 0.000 2.127 211 L HA -0.240 4.099 4.340 -0.000 0.000 0.211 211 L C 1.936 178.765 176.870 -0.068 0.000 1.089 211 L CA 1.079 55.858 54.840 -0.100 0.000 0.757 211 L CB -0.782 41.228 42.059 -0.082 0.000 0.899 211 L HN 0.273 nan 8.230 nan 0.000 0.434 212 D N 0.419 120.788 120.400 -0.051 0.000 2.265 212 D HA -0.163 4.477 4.640 -0.000 0.000 0.208 212 D C 1.865 178.149 176.300 -0.026 0.000 0.977 212 D CA 1.200 55.181 54.000 -0.031 0.000 0.871 212 D CB -0.004 40.782 40.800 -0.024 0.000 0.925 212 D HN 0.331 nan 8.370 nan 0.000 0.485 213 K N -0.386 119.986 120.400 -0.047 0.000 2.404 213 K HA 0.172 4.491 4.320 -0.000 0.000 0.194 213 K C 0.501 177.073 176.600 -0.047 0.000 1.023 213 K CA -0.090 56.172 56.287 -0.043 0.000 1.094 213 K CB 0.689 33.147 32.500 -0.070 0.000 0.841 213 K HN 0.092 nan 8.250 nan 0.000 0.523 214 L N 1.058 122.249 121.223 -0.054 0.000 2.375 214 L HA 0.214 4.554 4.340 -0.000 0.000 0.271 214 L C 0.542 177.450 176.870 0.063 0.000 1.107 214 L CA -0.629 54.171 54.840 -0.067 0.000 0.806 214 L CB 0.614 42.625 42.059 -0.079 0.000 1.146 214 L HN 0.179 nan 8.230 nan 0.000 0.447 215 H N 0.673 119.736 119.070 -0.012 0.000 2.671 215 H HA 0.078 4.634 4.556 -0.000 0.000 0.372 215 H C -0.179 175.147 175.328 -0.003 0.000 1.227 215 H CA -0.620 55.427 56.048 -0.001 0.000 1.426 215 H CB 0.582 30.351 29.762 0.011 0.000 1.480 215 H HN 0.577 nan 8.280 nan 0.000 0.611 216 N N 0.514 119.290 118.700 0.128 0.000 2.415 216 N HA 0.046 4.786 4.740 -0.000 0.000 0.248 216 N C -0.267 175.280 175.510 0.062 0.000 1.271 216 N CA -0.504 52.583 53.050 0.061 0.000 0.913 216 N CB 0.694 39.203 38.487 0.038 0.000 1.129 216 N HN 0.208 nan 8.380 nan 0.000 0.444 217 L N 1.165 122.379 121.223 -0.015 0.000 2.482 217 L HA 0.006 4.346 4.340 -0.000 0.000 0.273 217 L C 1.089 178.054 176.870 0.158 0.000 1.228 217 L CA -0.231 54.565 54.840 -0.073 0.000 0.827 217 L CB 0.075 41.812 42.059 -0.536 0.000 1.099 217 L HN 0.636 nan 8.230 nan 0.000 0.494 218 N N 1.096 119.983 118.700 0.310 0.000 2.411 218 N HA -0.096 4.644 4.740 -0.000 0.000 0.265 218 N C 0.899 176.604 175.510 0.327 0.000 1.266 218 N CA 0.333 53.586 53.050 0.339 0.000 0.889 218 N CB 0.934 39.688 38.487 0.446 0.000 1.069 218 N HN 0.666 nan 8.380 nan 0.000 0.476 219 S N 2.855 118.634 115.700 0.132 0.000 2.603 219 S HA 0.001 4.471 4.470 -0.000 0.000 0.229 219 S C 1.116 175.695 174.600 -0.036 0.000 0.972 219 S CA 0.071 58.316 58.200 0.075 0.000 0.935 219 S CB -0.009 63.208 63.200 0.029 0.000 0.769 219 S HN 0.574 nan 8.310 nan 0.000 0.536 220 N N 0.487 119.084 118.700 -0.171 0.000 2.331 220 N HA 0.004 4.744 4.740 -0.000 0.000 0.180 220 N C 0.675 175.919 175.510 -0.443 0.000 1.019 220 N CA 1.047 53.847 53.050 -0.417 0.000 0.881 220 N CB -0.090 37.928 38.487 -0.781 0.000 0.972 220 N HN 0.626 nan 8.380 nan 0.000 0.435 221 W N -0.457 120.741 121.300 -0.169 0.000 2.873 221 W HA 0.299 4.959 4.660 -0.001 0.000 0.282 221 W C -0.182 175.983 176.519 -0.590 0.000 1.118 221 W CA -0.215 56.854 57.345 -0.460 0.000 1.480 221 W CB 0.099 29.093 29.460 -0.776 0.000 0.954 221 W HN -0.179 nan 8.180 nan 0.000 0.591 222 F N 1.732 121.791 119.950 0.182 0.000 2.508 222 F HA 0.459 4.986 4.527 -0.000 0.000 0.325 222 F C -1.778 174.057 175.800 0.058 0.000 1.090 222 F CA -2.774 55.289 58.000 0.106 0.000 0.945 222 F CB 0.340 39.397 39.000 0.095 0.000 1.156 222 F HN -0.431 nan 8.300 nan 0.000 0.463 223 P HA 0.034 nan 4.420 nan 0.000 0.270 223 P C -0.607 176.761 177.300 0.112 0.000 1.223 223 P CA -0.261 62.913 63.100 0.122 0.000 0.785 223 P CB 0.540 32.297 31.700 0.095 0.000 0.923 224 E N 0.241 120.483 120.200 0.070 0.000 2.529 224 E HA 0.191 4.541 4.350 -0.000 0.000 0.259 224 E C 1.166 177.796 176.600 0.051 0.000 0.966 224 E CA 1.112 57.544 56.400 0.053 0.000 0.937 224 E CB -0.359 29.360 29.700 0.032 0.000 0.923 224 E HN 0.805 nan 8.360 nan 0.000 0.468 225 G N 2.689 111.515 108.800 0.044 0.000 2.175 225 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.244 225 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.244 225 G C 0.271 175.192 174.900 0.035 0.000 0.982 225 G CA 0.127 45.248 45.100 0.035 0.000 0.641 225 G HN 0.483 nan 8.290 nan 0.000 0.527 226 S N 1.053 116.780 115.700 0.045 0.000 2.549 226 S HA 0.440 4.910 4.470 -0.000 0.000 0.286 226 S C 0.477 175.063 174.600 -0.025 0.000 1.314 226 S CA 0.266 58.477 58.200 0.018 0.000 1.062 226 S CB 1.080 64.301 63.200 0.035 0.000 0.865 226 S HN 0.499 nan 8.310 nan 0.000 0.498 227 K N 3.125 123.506 120.400 -0.031 0.000 2.203 227 K HA 0.442 4.762 4.320 -0.000 0.000 0.251 227 K C -2.657 173.913 176.600 -0.049 0.000 0.944 227 K CA -2.350 53.918 56.287 -0.031 0.000 0.829 227 K CB 0.922 33.411 32.500 -0.017 0.000 1.125 227 K HN 0.308 nan 8.250 nan 0.000 0.430 228 P HA -0.090 nan 4.420 nan 0.000 0.265 228 P C -0.593 176.770 177.300 0.106 0.000 1.193 228 P CA -0.070 63.033 63.100 0.006 0.000 0.765 228 P CB 0.267 32.042 31.700 0.125 0.000 0.823 229 F N 4.655 124.587 119.950 -0.030 0.000 2.538 229 F HA 0.170 4.697 4.527 -0.000 0.000 0.371 229 F C -0.062 175.770 175.800 0.053 0.000 1.087 229 F CA -0.460 57.540 58.000 0.001 0.000 1.250 229 F CB -0.060 38.970 39.000 0.050 0.000 1.110 229 F HN 0.115 nan 8.300 nan 0.000 0.570 230 I N 8.578 128.992 120.570 -0.260 0.000 2.389 230 I HA 0.201 4.371 4.170 -0.000 0.000 0.288 230 I C -1.052 174.803 176.117 -0.436 0.000 0.999 230 I CA -0.792 60.335 61.300 -0.289 0.000 1.129 230 I CB 1.010 38.924 38.000 -0.143 0.000 1.288 230 I HN 0.551 nan 8.210 nan 0.000 0.444 231 Y N 3.430 123.422 120.300 -0.512 0.000 2.361 231 Y HA 0.727 5.277 4.550 -0.000 0.000 0.337 231 Y C -0.672 175.133 175.900 -0.157 0.000 0.965 231 Y CA -1.155 56.720 58.100 -0.375 0.000 1.091 231 Y CB 1.048 39.212 38.460 -0.494 0.000 1.182 231 Y HN 0.493 nan 8.280 nan 0.000 0.450 232 Q N 2.608 122.421 119.800 0.022 0.000 2.271 232 Q HA 0.223 4.563 4.340 -0.000 0.000 0.258 232 Q C -0.756 175.262 176.000 0.031 0.000 0.936 232 Q CA -0.875 54.916 55.803 -0.021 0.000 0.909 232 Q CB 2.212 30.935 28.738 -0.026 0.000 1.253 232 Q HN 0.725 nan 8.270 nan 0.000 0.440 233 E N 3.070 123.288 120.200 0.031 0.000 2.070 233 E HA 0.196 4.546 4.350 -0.000 0.000 0.282 233 E C -1.381 175.240 176.600 0.034 0.000 1.104 233 E CA -0.185 56.297 56.400 0.136 0.000 0.876 233 E CB 0.498 30.295 29.700 0.162 0.000 1.055 233 E HN 0.313 nan 8.360 nan 0.000 0.401 234 V N 7.027 126.986 119.914 0.074 0.000 2.525 234 V HA 0.308 4.428 4.120 -0.000 0.000 0.299 234 V C 0.056 176.184 176.094 0.058 0.000 1.034 234 V CA -0.695 61.566 62.300 -0.066 0.000 0.863 234 V CB 1.655 33.347 31.823 -0.218 0.000 0.999 234 V HN 0.607 nan 8.190 nan 0.000 0.423 235 I N 4.229 124.711 120.570 -0.146 0.000 2.281 235 I HA 0.310 4.479 4.170 -0.000 0.000 0.293 235 I C -0.396 175.658 176.117 -0.105 0.000 1.085 235 I CA 0.245 61.372 61.300 -0.289 0.000 1.257 235 I CB 0.618 38.261 38.000 -0.595 0.000 1.430 235 I HN 0.573 nan 8.210 nan 0.000 0.489 236 D N 7.298 127.712 120.400 0.023 0.000 2.420 236 D HA 0.237 4.877 4.640 -0.000 0.000 0.255 236 D C -0.033 176.294 176.300 0.045 0.000 1.185 236 D CA -0.416 53.599 54.000 0.025 0.000 0.904 236 D CB 1.258 42.088 40.800 0.051 0.000 1.102 236 D HN 0.183 nan 8.370 nan 0.000 0.534 237 L N 2.633 123.864 121.223 0.013 0.000 2.700 237 L HA 0.521 4.861 4.340 -0.000 0.000 0.234 237 L C 1.219 178.103 176.870 0.024 0.000 1.156 237 L CA 0.383 55.239 54.840 0.027 0.000 0.946 237 L CB -0.527 41.538 42.059 0.009 0.000 1.216 237 L HN 0.721 nan 8.230 nan 0.000 0.493 238 G N -1.449 107.363 108.800 0.020 0.000 2.663 238 G HA2 0.297 4.257 3.960 -0.000 0.000 0.686 238 G HA3 0.297 4.257 3.960 -0.000 0.000 0.686 238 G C 0.620 175.526 174.900 0.010 0.000 1.288 238 G CA -0.512 44.600 45.100 0.019 0.000 0.836 238 G HN 0.726 nan 8.290 nan 0.000 0.584 239 G N -1.021 107.786 108.800 0.012 0.000 2.205 239 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.261 239 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.261 239 G C 0.284 175.196 174.900 0.019 0.000 0.980 239 G CA 1.709 46.816 45.100 0.012 0.000 0.632 239 G HN 1.225 nan 8.290 nan 0.000 0.533 240 E N 0.152 120.365 120.200 0.023 0.000 2.249 240 E HA 0.450 4.800 4.350 -0.000 0.000 0.263 240 E C -1.478 175.142 176.600 0.033 0.000 0.950 240 E CA -1.675 54.749 56.400 0.039 0.000 0.827 240 E CB 2.026 31.759 29.700 0.055 0.000 1.220 240 E HN 0.055 nan 8.360 nan 0.000 0.411 241 P HA 0.001 nan 4.420 nan 0.000 0.225 241 P C 0.209 177.522 177.300 0.020 0.000 1.156 241 P CA 0.956 64.069 63.100 0.021 0.000 0.787 241 P CB 0.434 32.144 31.700 0.018 0.000 0.802 242 I N 0.604 121.198 120.570 0.039 0.000 2.365 242 I HA 0.205 4.375 4.170 -0.000 0.000 0.291 242 I C 0.699 176.850 176.117 0.057 0.000 1.004 242 I CA -0.515 60.818 61.300 0.055 0.000 1.311 242 I CB 0.893 38.945 38.000 0.087 0.000 1.401 242 I HN -0.293 nan 8.210 nan 0.000 0.491 243 K N 3.543 123.975 120.400 0.054 0.000 2.318 243 K HA 0.320 4.640 4.320 -0.000 0.000 0.249 243 K C 0.811 177.444 176.600 0.056 0.000 0.942 243 K CA -0.499 55.804 56.287 0.027 0.000 0.808 243 K CB 1.919 34.401 32.500 -0.030 0.000 1.189 243 K HN 0.668 nan 8.250 nan 0.000 0.428 244 S N 0.041 115.761 115.700 0.033 0.000 2.383 244 S HA -0.211 4.259 4.470 -0.000 0.000 0.229 244 S C 1.730 176.195 174.600 -0.224 0.000 1.030 244 S CA 1.931 60.159 58.200 0.047 0.000 1.002 244 S CB -0.416 62.859 63.200 0.125 0.000 0.829 244 S HN 0.654 nan 8.310 nan 0.000 0.467 245 S N 2.038 117.403 115.700 -0.559 0.000 2.442 245 S HA -0.120 4.350 4.470 -0.000 0.000 0.236 245 S C 1.181 175.322 174.600 -0.765 0.000 1.007 245 S CA 1.037 58.400 58.200 -1.396 0.000 0.965 245 S CB -0.644 62.085 63.200 -0.786 0.000 0.773 245 S HN 0.430 nan 8.310 nan 0.000 0.504 246 D N 0.683 120.883 120.400 -0.333 0.000 2.309 246 D HA -0.049 4.591 4.640 -0.000 0.000 0.212 246 D C 0.608 176.654 176.300 -0.423 0.000 0.968 246 D CA 0.994 54.802 54.000 -0.320 0.000 0.882 246 D CB -0.279 40.333 40.800 -0.312 0.000 0.918 246 D HN 0.640 nan 8.370 nan 0.000 0.503 247 Y N -1.240 118.969 120.300 -0.151 0.000 2.467 247 Y HA 0.130 4.680 4.550 -0.001 0.000 0.250 247 Y C 1.370 177.387 175.900 0.195 0.000 1.155 247 Y CA -0.426 57.684 58.100 0.017 0.000 1.249 247 Y CB 0.034 38.521 38.460 0.046 0.000 1.146 247 Y HN -0.163 nan 8.280 nan 0.000 0.524 248 F N -0.171 119.884 119.950 0.176 0.000 2.269 248 F HA -0.052 4.475 4.527 -0.000 0.000 0.301 248 F C 2.314 178.257 175.800 0.238 0.000 1.082 248 F CA 0.866 58.980 58.000 0.190 0.000 1.360 248 F CB -1.289 37.779 39.000 0.114 0.000 1.041 248 F HN 0.108 nan 8.300 nan 0.000 0.512 249 G N -0.244 108.752 108.800 0.326 0.000 2.470 249 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.220 249 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.220 249 G C 1.578 176.595 174.900 0.195 0.000 1.121 249 G CA 0.770 46.015 45.100 0.241 0.000 0.766 249 G HN 0.279 nan 8.290 nan 0.000 0.553 250 N N 0.275 119.077 118.700 0.171 0.000 2.356 250 N HA 0.256 4.995 4.740 -0.000 0.000 0.178 250 N C 1.052 176.531 175.510 -0.051 0.000 1.075 250 N CA 0.964 54.045 53.050 0.053 0.000 0.889 250 N CB 1.186 39.725 38.487 0.086 0.000 0.999 250 N HN 0.463 nan 8.380 nan 0.000 0.464 251 G N -0.235 108.600 108.800 0.058 0.000 2.352 251 G HA2 0.088 4.048 3.960 -0.000 0.000 0.283 251 G HA3 0.088 4.048 3.960 -0.000 0.000 0.283 251 G C -1.272 173.789 174.900 0.269 0.000 1.308 251 G CA -0.950 44.135 45.100 -0.026 0.000 0.892 251 G HN -0.033 nan 8.290 nan 0.000 0.504 252 R N -1.260 119.336 120.500 0.160 0.000 2.726 252 R HA 0.568 4.908 4.340 -0.000 0.000 0.272 252 R C -0.501 175.899 176.300 0.167 0.000 1.097 252 R CA -0.207 55.979 56.100 0.145 0.000 1.198 252 R CB 0.891 31.220 30.300 0.049 0.000 1.114 252 R HN 0.355 nan 8.270 nan 0.000 0.550 253 V N 0.429 120.460 119.914 0.195 0.000 2.760 253 V HA 0.151 4.271 4.120 -0.000 0.000 0.309 253 V C -0.025 176.179 176.094 0.184 0.000 1.077 253 V CA -1.070 61.361 62.300 0.218 0.000 0.910 253 V CB 2.062 34.083 31.823 0.331 0.000 1.008 253 V HN 0.973 nan 8.190 nan 0.000 0.424 254 T N 0.432 115.110 114.554 0.206 0.000 2.908 254 T HA 0.219 4.569 4.350 -0.000 0.000 0.301 254 T C -0.077 174.719 174.700 0.161 0.000 1.019 254 T CA -0.143 62.089 62.100 0.219 0.000 1.152 254 T CB 0.770 69.813 68.868 0.292 0.000 0.966 254 T HN 0.704 nan 8.240 nan 0.000 0.540 255 E N 2.147 122.328 120.200 -0.032 0.000 2.042 255 E HA 0.319 4.669 4.350 -0.000 0.000 0.260 255 E C -0.397 176.000 176.600 -0.339 0.000 0.975 255 E CA -1.014 55.313 56.400 -0.121 0.000 0.799 255 E CB -0.538 29.067 29.700 -0.159 0.000 1.131 255 E HN 0.659 nan 8.360 nan 0.000 0.423 256 F N 2.411 122.292 119.950 -0.115 0.000 2.604 256 F HA 0.038 4.565 4.527 -0.000 0.000 0.298 256 F C 1.678 177.370 175.800 -0.181 0.000 1.131 256 F CA 0.648 58.573 58.000 -0.126 0.000 1.457 256 F CB 0.167 39.185 39.000 0.031 0.000 1.095 256 F HN 0.378 nan 8.300 nan 0.000 0.574 257 K N -0.932 119.409 120.400 -0.098 0.000 2.209 257 K HA -0.222 4.097 4.320 -0.000 0.000 0.204 257 K C 1.753 178.117 176.600 -0.394 0.000 1.048 257 K CA 1.207 57.392 56.287 -0.170 0.000 0.940 257 K CB -0.371 32.057 32.500 -0.120 0.000 0.729 257 K HN 0.285 nan 8.250 nan 0.000 0.451 258 Y N 1.159 120.952 120.300 -0.845 0.000 2.070 258 Y HA -0.190 4.360 4.550 -0.001 0.000 0.279 258 Y C 2.418 178.181 175.900 -0.229 0.000 1.134 258 Y CA 2.021 59.617 58.100 -0.840 0.000 1.113 258 Y CB -0.667 37.316 38.460 -0.795 0.000 0.981 258 Y HN 0.026 nan 8.280 nan 0.000 0.487 259 G N -0.682 108.093 108.800 -0.041 0.000 2.422 259 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.218 259 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.218 259 G C 1.750 176.671 174.900 0.035 0.000 1.140 259 G CA 0.752 45.870 45.100 0.031 0.000 0.775 259 G HN 0.614 nan 8.290 nan 0.000 0.545 260 A N 0.947 123.788 122.820 0.035 0.000 1.877 260 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 260 A C 2.216 179.838 177.584 0.064 0.000 1.186 260 A CA 2.353 54.431 52.037 0.067 0.000 0.620 260 A CB -0.365 18.686 19.000 0.085 0.000 0.822 260 A HN 0.334 nan 8.150 nan 0.000 0.443 261 K N -0.541 119.914 120.400 0.092 0.000 2.057 261 K HA -0.030 4.289 4.320 -0.000 0.000 0.206 261 K C 1.736 178.383 176.600 0.079 0.000 1.050 261 K CA 1.291 57.664 56.287 0.143 0.000 0.935 261 K CB -0.563 32.113 32.500 0.293 0.000 0.715 261 K HN 0.298 nan 8.250 nan 0.000 0.439 262 L N 0.349 121.616 121.223 0.072 0.000 2.046 262 L HA 0.058 4.398 4.340 -0.000 0.000 0.208 262 L C 2.060 178.806 176.870 -0.208 0.000 1.077 262 L CA 2.285 57.016 54.840 -0.183 0.000 0.747 262 L CB -1.164 40.763 42.059 -0.221 0.000 0.896 262 L HN 0.314 nan 8.230 nan 0.000 0.432 263 G N -1.798 106.930 108.800 -0.121 0.000 2.446 263 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 263 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 263 G C 1.449 176.189 174.900 -0.267 0.000 1.168 263 G CA 1.317 46.312 45.100 -0.175 0.000 0.771 263 G HN 0.430 nan 8.290 nan 0.000 0.551 264 T N 0.754 115.218 114.554 -0.150 0.000 2.746 264 T HA -0.112 4.237 4.350 -0.000 0.000 0.267 264 T C 2.547 177.155 174.700 -0.154 0.000 1.039 264 T CA 1.264 63.305 62.100 -0.099 0.000 1.142 264 T CB -0.297 68.603 68.868 0.055 0.000 0.866 264 T HN 0.069 nan 8.240 nan 0.000 0.444 265 V N 1.757 121.560 119.914 -0.185 0.000 2.295 265 V HA -0.126 3.994 4.120 -0.000 0.000 0.246 265 V C 2.459 178.373 176.094 -0.299 0.000 1.049 265 V CA 1.258 63.412 62.300 -0.244 0.000 1.024 265 V CB -0.518 31.095 31.823 -0.350 0.000 0.648 265 V HN 0.437 nan 8.190 nan 0.000 0.447 266 I N -0.084 120.276 120.570 -0.350 0.000 2.439 266 I HA -0.110 4.060 4.170 -0.000 0.000 0.251 266 I C 2.468 178.395 176.117 -0.318 0.000 1.139 266 I CA 1.367 62.461 61.300 -0.342 0.000 1.438 266 I CB -1.124 36.674 38.000 -0.338 0.000 1.085 266 I HN 0.325 nan 8.210 nan 0.000 0.427 267 R N 1.125 121.372 120.500 -0.423 0.000 2.280 267 R HA -0.033 4.307 4.340 -0.000 0.000 0.207 267 R C 0.348 176.446 176.300 -0.337 0.000 1.043 267 R CA 0.070 55.829 56.100 -0.569 0.000 1.006 267 R CB -0.053 29.460 30.300 -1.311 0.000 0.885 267 R HN 0.238 nan 8.270 nan 0.000 0.467 268 K N -0.708 119.573 120.400 -0.199 0.000 3.117 268 K HA -0.164 4.156 4.320 -0.000 0.000 0.269 268 K C -0.978 175.723 176.600 0.167 0.000 1.098 268 K CA 0.400 56.665 56.287 -0.036 0.000 0.785 268 K CB -0.944 31.536 32.500 -0.032 0.000 1.242 268 K HN 0.146 nan 8.250 nan 0.000 0.491 269 W N 0.636 121.901 121.300 -0.058 0.000 2.359 269 W HA 0.315 4.975 4.660 -0.001 0.000 0.344 269 W C 1.371 177.866 176.519 -0.041 0.000 1.170 269 W CA -1.077 56.242 57.345 -0.043 0.000 1.296 269 W CB 0.220 29.658 29.460 -0.036 0.000 1.197 269 W HN 0.251 nan 8.180 nan 0.000 0.618 270 N N 0.331 119.134 118.700 0.171 0.000 2.725 270 N HA -0.211 4.529 4.740 -0.000 0.000 0.249 270 N C 0.827 176.368 175.510 0.051 0.000 1.103 270 N CA 2.102 55.199 53.050 0.078 0.000 0.707 270 N CB -1.204 37.337 38.487 0.091 0.000 1.043 270 N HN 0.926 nan 8.380 nan 0.000 0.553 271 G N -1.645 107.185 108.800 0.051 0.000 2.166 271 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.260 271 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.260 271 G C -0.110 174.796 174.900 0.010 0.000 0.986 271 G CA 0.722 45.838 45.100 0.026 0.000 0.683 271 G HN 0.545 nan 8.290 nan 0.000 0.527 272 E N 0.628 120.836 120.200 0.013 0.000 2.373 272 E HA 0.532 4.881 4.350 -0.000 0.000 0.263 272 E C 0.739 177.302 176.600 -0.061 0.000 1.073 272 E CA 0.197 56.579 56.400 -0.029 0.000 0.894 272 E CB 1.040 30.719 29.700 -0.035 0.000 1.008 272 E HN 0.775 nan 8.360 nan 0.000 0.420 273 K N 0.405 120.748 120.400 -0.096 0.000 2.551 273 K HA 0.360 4.679 4.320 -0.000 0.000 0.269 273 K C 0.589 177.088 176.600 -0.169 0.000 0.949 273 K CA -0.750 55.464 56.287 -0.121 0.000 0.849 273 K CB 0.952 33.405 32.500 -0.077 0.000 1.411 273 K HN 0.203 nan 8.250 nan 0.000 0.432 274 M N 1.208 120.682 119.600 -0.210 0.000 2.279 274 M HA -0.165 4.315 4.480 -0.000 0.000 0.264 274 M C 1.836 178.090 176.300 -0.076 0.000 1.062 274 M CA 2.096 57.240 55.300 -0.260 0.000 1.099 274 M CB -0.350 32.058 32.600 -0.320 0.000 1.394 274 M HN 0.870 nan 8.290 nan 0.000 0.426 275 S N 0.525 116.218 115.700 -0.011 0.000 2.419 275 S HA -0.105 4.365 4.470 -0.000 0.000 0.235 275 S C 1.939 176.607 174.600 0.114 0.000 1.019 275 S CA 1.046 59.339 58.200 0.154 0.000 0.982 275 S CB -0.582 62.656 63.200 0.064 0.000 0.789 275 S HN 0.498 nan 8.310 nan 0.000 0.490 276 A N 1.617 124.416 122.820 -0.036 0.000 2.121 276 A HA 0.284 4.604 4.320 -0.000 0.000 0.218 276 A C 2.065 179.544 177.584 -0.176 0.000 1.154 276 A CA 0.735 52.710 52.037 -0.104 0.000 0.679 276 A CB -0.740 18.195 19.000 -0.108 0.000 0.795 276 A HN 0.579 nan 8.150 nan 0.000 0.458 277 L N -0.068 121.037 121.223 -0.198 0.000 2.549 277 L HA -0.162 4.177 4.340 -0.000 0.000 0.229 277 L C 2.392 179.017 176.870 -0.409 0.000 1.158 277 L CA 1.312 55.974 54.840 -0.297 0.000 0.842 277 L CB -0.437 41.294 42.059 -0.547 0.000 0.952 277 L HN 0.614 nan 8.230 nan 0.000 0.452 278 K N -0.532 119.369 120.400 -0.831 0.000 2.209 278 K HA -0.152 4.167 4.320 -0.000 0.000 0.204 278 K C 1.069 177.371 176.600 -0.496 0.000 1.048 278 K CA 1.357 56.924 56.287 -1.200 0.000 0.940 278 K CB -0.152 31.368 32.500 -1.632 0.000 0.729 278 K HN 0.261 nan 8.250 nan 0.000 0.451 279 N N 0.325 118.819 118.700 -0.342 0.000 2.276 279 N HA -0.004 4.736 4.740 -0.000 0.000 0.212 279 N C -0.837 174.521 175.510 -0.254 0.000 1.127 279 N CA -0.179 52.718 53.050 -0.256 0.000 0.834 279 N CB 0.067 38.418 38.487 -0.227 0.000 1.014 279 N HN 0.326 nan 8.380 nan 0.000 0.491 280 W N 1.592 122.583 121.300 -0.515 0.000 2.231 280 W HA 0.167 4.827 4.660 -0.000 0.000 0.341 280 W C 0.933 177.078 176.519 -0.623 0.000 1.298 280 W CA 1.454 58.421 57.345 -0.629 0.000 1.266 280 W CB 0.561 29.594 29.460 -0.713 0.000 1.172 280 W HN 0.311 nan 8.180 nan 0.000 0.568 281 G N 3.014 111.051 108.800 -1.272 0.000 2.501 281 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.213 281 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.213 281 G C 0.551 174.940 174.900 -0.852 0.000 1.158 281 G CA 0.097 44.496 45.100 -1.168 0.000 1.079 281 G HN 0.541 nan 8.290 nan 0.000 0.586 282 E N 0.750 120.763 120.200 -0.312 0.000 2.209 282 E HA -0.061 4.289 4.350 -0.000 0.000 0.196 282 E C 2.482 178.902 176.600 -0.300 0.000 0.993 282 E CA 1.064 57.349 56.400 -0.192 0.000 0.819 282 E CB -0.392 29.293 29.700 -0.026 0.000 0.745 282 E HN 0.679 nan 8.360 nan 0.000 0.477 283 G N 0.715 109.314 108.800 -0.335 0.000 2.559 283 G HA2 -0.096 3.863 3.960 -0.000 0.000 0.216 283 G HA3 -0.096 3.863 3.960 -0.000 0.000 0.216 283 G C 1.343 175.996 174.900 -0.412 0.000 1.126 283 G CA 0.597 45.514 45.100 -0.304 0.000 0.778 283 G HN 0.281 nan 8.290 nan 0.000 0.543 284 A N -0.695 121.698 122.820 -0.711 0.000 2.345 284 A HA 0.531 4.851 4.320 -0.000 0.000 0.225 284 A C 1.783 178.884 177.584 -0.805 0.000 1.243 284 A CA 1.064 52.580 52.037 -0.869 0.000 0.875 284 A CB -0.152 17.985 19.000 -1.438 0.000 0.929 284 A HN 1.410 nan 8.150 nan 0.000 0.502 285 G N -1.574 106.896 108.800 -0.549 0.000 2.159 285 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.227 285 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.227 285 G C -0.084 174.797 174.900 -0.032 0.000 0.986 285 G CA 0.014 44.974 45.100 -0.233 0.000 0.651 285 G HN 0.239 nan 8.290 nan 0.000 0.523 286 F N 1.535 121.349 119.950 -0.226 0.000 2.375 286 F HA 0.732 5.259 4.527 -0.000 0.000 0.313 286 F C 1.527 177.338 175.800 0.017 0.000 1.176 286 F CA -1.403 56.504 58.000 -0.154 0.000 1.142 286 F CB 0.231 39.008 39.000 -0.370 0.000 1.275 286 F HN 0.302 nan 8.300 nan 0.000 0.544 287 M N 0.938 120.750 119.600 0.353 0.000 2.113 287 M HA 0.402 4.882 4.480 -0.000 0.000 0.288 287 M C -2.555 173.910 176.300 0.276 0.000 1.225 287 M CA -1.401 54.090 55.300 0.319 0.000 1.148 287 M CB -0.475 32.354 32.600 0.382 0.000 1.388 287 M HN 0.138 nan 8.290 nan 0.000 0.469 288 P HA 0.027 nan 4.420 nan 0.000 0.265 288 P C 0.200 177.436 177.300 -0.106 0.000 1.193 288 P CA 0.121 63.225 63.100 0.006 0.000 0.765 288 P CB 0.857 32.477 31.700 -0.133 0.000 0.823 289 S N 2.799 118.412 115.700 -0.145 0.000 2.387 289 S HA -0.204 4.266 4.470 -0.000 0.000 0.230 289 S C 1.355 175.725 174.600 -0.385 0.000 1.035 289 S CA 1.980 59.850 58.200 -0.551 0.000 1.014 289 S CB -0.857 62.149 63.200 -0.322 0.000 0.836 289 S HN 0.626 nan 8.310 nan 0.000 0.466 290 D N -0.301 119.951 120.400 -0.247 0.000 2.378 290 D HA -0.035 4.605 4.640 -0.000 0.000 0.227 290 D C 1.536 177.703 176.300 -0.222 0.000 1.012 290 D CA 0.374 54.253 54.000 -0.202 0.000 0.905 290 D CB -0.231 40.457 40.800 -0.186 0.000 0.895 290 D HN 0.312 nan 8.370 nan 0.000 0.532 291 R N -0.172 120.154 120.500 -0.290 0.000 2.419 291 R HA 0.393 4.733 4.340 -0.000 0.000 0.235 291 R C 0.347 176.578 176.300 -0.116 0.000 0.899 291 R CA 0.031 55.967 56.100 -0.273 0.000 1.048 291 R CB 0.389 30.249 30.300 -0.734 0.000 1.182 291 R HN 0.170 nan 8.270 nan 0.000 0.544 292 A N 2.265 124.990 122.820 -0.159 0.000 2.363 292 A HA 0.378 4.697 4.320 -0.000 0.000 0.270 292 A C -0.223 177.318 177.584 -0.071 0.000 1.121 292 A CA -0.294 51.684 52.037 -0.099 0.000 0.800 292 A CB 0.489 19.372 19.000 -0.195 0.000 1.052 292 A HN 0.108 nan 8.150 nan 0.000 0.493 293 L N 5.327 126.542 121.223 -0.013 0.000 2.280 293 L HA 0.612 4.952 4.340 -0.000 0.000 0.287 293 L C -0.280 176.583 176.870 -0.012 0.000 1.023 293 L CA -0.219 54.622 54.840 0.001 0.000 0.819 293 L CB 0.853 42.889 42.059 -0.039 0.000 1.212 293 L HN 0.663 nan 8.230 nan 0.000 0.420 294 V N 3.270 123.111 119.914 -0.121 0.000 2.919 294 V HA 0.848 4.967 4.120 -0.000 0.000 0.316 294 V C -0.782 175.193 176.094 -0.198 0.000 1.077 294 V CA -0.670 61.348 62.300 -0.470 0.000 0.977 294 V CB 1.908 33.122 31.823 -1.015 0.000 1.039 294 V HN 0.741 nan 8.190 nan 0.000 0.441 295 F N -0.705 119.024 119.950 -0.368 0.000 2.769 295 F HA 0.722 5.249 4.527 -0.001 0.000 0.313 295 F C -0.082 175.741 175.800 0.038 0.000 1.146 295 F CA -0.847 57.075 58.000 -0.130 0.000 0.934 295 F CB 0.585 39.518 39.000 -0.112 0.000 1.283 295 F HN 0.256 nan 8.300 nan 0.000 0.443 296 V N 0.079 120.139 119.914 0.243 0.000 2.379 296 V HA 0.034 4.154 4.120 -0.000 0.000 0.243 296 V C 0.231 176.513 176.094 0.313 0.000 1.035 296 V CA 2.004 64.445 62.300 0.234 0.000 1.035 296 V CB -0.542 31.380 31.823 0.165 0.000 0.673 296 V HN 0.914 nan 8.190 nan 0.000 0.457 297 D N -0.450 120.216 120.400 0.443 0.000 2.552 297 D HA 0.333 4.973 4.640 -0.000 0.000 0.239 297 D C -0.894 175.630 176.300 0.372 0.000 1.139 297 D CA -0.665 53.575 54.000 0.401 0.000 0.914 297 D CB 1.673 42.654 40.800 0.302 0.000 1.461 297 D HN 0.289 nan 8.370 nan 0.000 0.462 298 N N -1.805 117.009 118.700 0.190 0.000 3.038 298 N HA 0.101 4.841 4.740 -0.000 0.000 0.307 298 N C 1.073 176.485 175.510 -0.163 0.000 1.441 298 N CA -0.528 52.487 53.050 -0.058 0.000 0.772 298 N CB 0.289 38.572 38.487 -0.341 0.000 1.651 298 N HN 0.603 nan 8.380 nan 0.000 0.593 299 H N -1.422 117.468 119.070 -0.300 0.000 2.457 299 H HA 0.035 4.591 4.556 -0.001 0.000 0.294 299 H C -0.239 174.695 175.328 -0.656 0.000 1.064 299 H CA 1.093 56.694 56.048 -0.746 0.000 1.330 299 H CB -0.001 28.998 29.762 -1.272 0.000 1.395 299 H HN 0.462 nan 8.280 nan 0.000 0.541 300 D N 1.551 121.422 120.400 -0.882 0.000 2.106 300 D HA -0.128 4.512 4.640 -0.000 0.000 0.203 300 D C 1.959 178.191 176.300 -0.112 0.000 0.977 300 D CA 1.481 55.221 54.000 -0.433 0.000 0.844 300 D CB -0.240 40.404 40.800 -0.259 0.000 1.002 300 D HN 0.582 nan 8.370 nan 0.000 0.461 301 N N 1.000 119.688 118.700 -0.020 0.000 2.494 301 N HA -0.145 4.594 4.740 -0.000 0.000 0.182 301 N C 1.474 177.045 175.510 0.103 0.000 1.076 301 N CA 0.599 53.712 53.050 0.104 0.000 0.908 301 N CB -0.725 37.880 38.487 0.198 0.000 0.967 301 N HN 0.348 nan 8.380 nan 0.000 0.449 302 Q N 0.688 120.514 119.800 0.043 0.000 2.436 302 Q HA -0.062 4.277 4.340 -0.000 0.000 0.209 302 Q C 0.889 176.988 176.000 0.165 0.000 0.965 302 Q CA 0.779 56.633 55.803 0.085 0.000 0.910 302 Q CB -0.162 28.620 28.738 0.073 0.000 0.980 302 Q HN 0.608 nan 8.270 nan 0.000 0.491 303 R N -1.145 119.422 120.500 0.111 0.000 2.629 303 R HA 0.441 4.781 4.340 -0.000 0.000 0.386 303 R C 0.660 177.138 176.300 0.297 0.000 1.071 303 R CA 0.088 56.317 56.100 0.214 0.000 1.104 303 R CB 0.495 30.737 30.300 -0.096 0.000 1.370 303 R HN 0.198 nan 8.270 nan 0.000 0.574 304 G N 0.699 109.641 108.800 0.238 0.000 2.179 304 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.260 304 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.260 304 G C -0.052 174.946 174.900 0.162 0.000 0.977 304 G CA 0.245 45.467 45.100 0.205 0.000 0.641 304 G HN 0.548 nan 8.290 nan 0.000 0.533 305 H N 0.080 119.209 119.070 0.098 0.000 2.505 305 H HA 0.466 5.021 4.556 -0.001 0.000 0.358 305 H C 1.416 176.757 175.328 0.021 0.000 1.304 305 H CA 0.525 56.630 56.048 0.094 0.000 1.393 305 H CB 1.037 30.921 29.762 0.203 0.000 1.591 305 H HN 1.107 nan 8.280 nan 0.000 0.595 306 G N -0.079 108.786 108.800 0.110 0.000 2.550 306 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.277 306 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.277 306 G C 0.938 175.791 174.900 -0.078 0.000 1.190 306 G CA 0.768 45.849 45.100 -0.032 0.000 0.971 306 G HN 0.738 nan 8.290 nan 0.000 0.559 307 A N 0.377 123.120 122.820 -0.129 0.000 2.167 307 A HA 0.534 4.854 4.320 -0.000 0.000 0.214 307 A C 2.838 180.416 177.584 -0.011 0.000 1.151 307 A CA 1.918 53.892 52.037 -0.105 0.000 0.735 307 A CB -1.002 17.912 19.000 -0.144 0.000 0.802 307 A HN 2.928 nan 8.150 nan 0.000 0.467 308 G N -0.728 108.096 108.800 0.039 0.000 2.611 308 G HA2 0.255 4.214 3.960 -0.000 0.000 0.301 308 G HA3 0.255 4.214 3.960 -0.000 0.000 0.301 308 G C 1.054 176.017 174.900 0.105 0.000 1.233 308 G CA 0.480 45.632 45.100 0.087 0.000 0.993 308 G HN 2.529 nan 8.290 nan 0.000 0.553 309 G N -2.912 105.953 108.800 0.108 0.000 3.363 309 G HA2 0.499 4.459 3.960 -0.000 0.000 0.685 309 G HA3 0.499 4.459 3.960 -0.000 0.000 0.685 309 G C 0.595 175.590 174.900 0.159 0.000 1.199 309 G CA 0.822 45.997 45.100 0.125 0.000 0.946 309 G HN 2.321 nan 8.290 nan 0.000 0.558 310 A N 1.587 124.524 122.820 0.195 0.000 2.067 310 A HA 0.232 4.552 4.320 -0.000 0.000 0.219 310 A C 2.622 180.411 177.584 0.341 0.000 1.158 310 A CA 2.630 54.832 52.037 0.274 0.000 0.661 310 A CB -0.355 18.813 19.000 0.279 0.000 0.801 310 A HN 2.264 nan 8.150 nan 0.000 0.452 311 S N -0.578 115.292 115.700 0.285 0.000 2.522 311 S HA 0.120 4.590 4.470 -0.000 0.000 0.227 311 S C 0.705 175.272 174.600 -0.055 0.000 0.986 311 S CA -0.244 57.978 58.200 0.037 0.000 0.929 311 S CB -0.419 62.831 63.200 0.084 0.000 0.769 311 S HN 0.252 nan 8.310 nan 0.000 0.529 312 I N 2.878 123.478 120.570 0.050 0.000 2.683 312 I HA 0.134 4.304 4.170 -0.000 0.000 0.286 312 I C 0.329 176.467 176.117 0.034 0.000 1.175 312 I CA -0.176 61.164 61.300 0.066 0.000 1.429 312 I CB -0.273 37.801 38.000 0.122 0.000 1.371 312 I HN 0.329 nan 8.210 nan 0.000 0.569 313 L N 6.800 128.066 121.223 0.072 0.000 2.307 313 L HA 0.483 4.822 4.340 -0.000 0.000 0.282 313 L C 0.573 177.550 176.870 0.178 0.000 1.051 313 L CA -0.239 54.668 54.840 0.111 0.000 0.804 313 L CB 1.634 43.795 42.059 0.169 0.000 1.197 313 L HN 0.789 nan 8.230 nan 0.000 0.431 314 T N -1.775 112.712 114.554 -0.112 0.000 2.778 314 T HA 0.313 4.663 4.350 -0.000 0.000 0.293 314 T C 0.734 174.899 174.700 -0.892 0.000 1.144 314 T CA -0.630 61.134 62.100 -0.560 0.000 1.010 314 T CB 0.725 69.384 68.868 -0.348 0.000 1.325 314 T HN 0.419 nan 8.240 nan 0.000 0.515 315 F N 0.560 120.007 119.950 -0.840 0.000 2.373 315 F HA 0.228 4.754 4.527 -0.001 0.000 0.300 315 F C 2.256 177.936 175.800 -0.200 0.000 1.080 315 F CA 0.709 58.433 58.000 -0.460 0.000 1.417 315 F CB -1.148 37.725 39.000 -0.211 0.000 1.070 315 F HN 0.641 nan 8.300 nan 0.000 0.546 316 A N -0.278 122.073 122.820 -0.783 0.000 2.067 316 A HA -0.085 4.234 4.320 -0.000 0.000 0.219 316 A C 1.044 178.497 177.584 -0.218 0.000 1.158 316 A CA 1.259 52.990 52.037 -0.510 0.000 0.661 316 A CB -0.582 18.072 19.000 -0.576 0.000 0.801 316 A HN 0.443 nan 8.150 nan 0.000 0.452 317 D N -0.135 120.160 120.400 -0.174 0.000 2.930 317 D HA 0.488 5.128 4.640 -0.000 0.000 0.304 317 D C 1.213 177.536 176.300 0.038 0.000 1.298 317 D CA 0.545 54.509 54.000 -0.060 0.000 0.949 317 D CB 0.827 41.588 40.800 -0.065 0.000 1.013 317 D HN 0.288 nan 8.370 nan 0.000 0.510 318 A N 1.288 124.148 122.820 0.067 0.000 1.892 318 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 318 A C 2.165 179.867 177.584 0.198 0.000 1.188 318 A CA 1.333 53.471 52.037 0.168 0.000 0.631 318 A CB -0.208 18.883 19.000 0.152 0.000 0.822 318 A HN 0.332 nan 8.150 nan 0.000 0.447 319 R N -0.361 120.216 120.500 0.129 0.000 2.070 319 R HA -0.057 4.283 4.340 -0.000 0.000 0.233 319 R C 2.015 178.382 176.300 0.111 0.000 1.137 319 R CA 1.714 57.889 56.100 0.125 0.000 0.945 319 R CB -0.417 29.933 30.300 0.083 0.000 0.845 319 R HN 0.515 nan 8.270 nan 0.000 0.430 320 L N -0.416 120.846 121.223 0.064 0.000 2.141 320 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 320 L C 2.377 179.272 176.870 0.042 0.000 1.094 320 L CA 0.994 55.837 54.840 0.006 0.000 0.763 320 L CB -0.601 41.423 42.059 -0.058 0.000 0.908 320 L HN 0.284 nan 8.230 nan 0.000 0.437 321 Y N 1.382 121.675 120.300 -0.010 0.000 2.145 321 Y HA -0.256 4.293 4.550 -0.001 0.000 0.286 321 Y C 2.541 178.473 175.900 0.052 0.000 1.145 321 Y CA 1.570 59.684 58.100 0.024 0.000 1.148 321 Y CB -0.112 38.390 38.460 0.071 0.000 0.981 321 Y HN -0.014 nan 8.280 nan 0.000 0.507 322 K N -0.444 120.026 120.400 0.117 0.000 2.097 322 K HA -0.226 4.093 4.320 -0.000 0.000 0.206 322 K C 2.277 178.825 176.600 -0.087 0.000 1.049 322 K CA 1.812 58.153 56.287 0.090 0.000 0.933 322 K CB -0.257 32.422 32.500 0.298 0.000 0.717 322 K HN 0.413 nan 8.250 nan 0.000 0.442 323 M N 0.297 119.776 119.600 -0.201 0.000 2.132 323 M HA -0.135 4.344 4.480 -0.000 0.000 0.263 323 M C 2.136 178.209 176.300 -0.379 0.000 1.065 323 M CA 1.505 56.461 55.300 -0.573 0.000 1.122 323 M CB -0.037 32.377 32.600 -0.309 0.000 1.365 323 M HN 0.190 nan 8.290 nan 0.000 0.411 324 A N -0.445 122.217 122.820 -0.264 0.000 1.877 324 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 324 A C 2.012 179.523 177.584 -0.122 0.000 1.186 324 A CA 1.892 53.803 52.037 -0.209 0.000 0.620 324 A CB -1.138 17.760 19.000 -0.170 0.000 0.822 324 A HN 0.396 nan 8.150 nan 0.000 0.443 325 V N -0.035 119.750 119.914 -0.216 0.000 2.407 325 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 325 V C 2.794 178.869 176.094 -0.032 0.000 1.055 325 V CA 1.908 64.122 62.300 -0.143 0.000 1.049 325 V CB -1.443 30.224 31.823 -0.260 0.000 0.662 325 V HN 0.624 nan 8.190 nan 0.000 0.455 326 G N -0.868 107.898 108.800 -0.056 0.000 2.421 326 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.216 326 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.216 326 G C 1.584 176.551 174.900 0.111 0.000 1.171 326 G CA 0.997 46.111 45.100 0.024 0.000 0.775 326 G HN 0.502 nan 8.290 nan 0.000 0.543 327 F N 0.922 120.864 119.950 -0.013 0.000 2.134 327 F HA -0.039 4.488 4.527 -0.001 0.000 0.299 327 F C 2.622 178.496 175.800 0.124 0.000 1.097 327 F CA 2.103 60.114 58.000 0.019 0.000 1.264 327 F CB -0.058 38.673 39.000 -0.449 0.000 1.001 327 F HN 0.169 nan 8.300 nan 0.000 0.479 328 M N 0.058 119.720 119.600 0.103 0.000 2.086 328 M HA -0.211 4.269 4.480 -0.000 0.000 0.261 328 M C 1.896 178.252 176.300 0.093 0.000 1.067 328 M CA 1.934 57.351 55.300 0.196 0.000 1.116 328 M CB -0.409 32.367 32.600 0.295 0.000 1.348 328 M HN 0.313 nan 8.290 nan 0.000 0.407 329 L N 0.061 121.312 121.223 0.046 0.000 2.217 329 L HA -0.064 4.276 4.340 -0.000 0.000 0.211 329 L C 2.637 179.557 176.870 0.083 0.000 1.107 329 L CA 0.807 55.667 54.840 0.032 0.000 0.783 329 L CB -0.721 41.342 42.059 0.007 0.000 0.919 329 L HN 0.418 nan 8.230 nan 0.000 0.442 330 A N -1.977 120.872 122.820 0.048 0.000 2.021 330 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 330 A C 1.210 179.036 177.584 0.404 0.000 1.163 330 A CA 0.315 52.456 52.037 0.173 0.000 0.676 330 A CB -0.393 18.553 19.000 -0.090 0.000 0.818 330 A HN 0.304 nan 8.150 nan 0.000 0.453 331 H N 0.691 119.823 119.070 0.102 0.000 2.610 331 H HA 0.188 4.744 4.556 -0.000 0.000 0.336 331 H C -1.757 173.633 175.328 0.103 0.000 1.087 331 H CA -1.395 54.662 56.048 0.016 0.000 1.405 331 H CB 1.526 31.057 29.762 -0.385 0.000 1.460 331 H HN 0.086 nan 8.280 nan 0.000 0.538 332 P HA -0.131 nan 4.420 nan 0.000 0.226 332 P C 0.221 177.611 177.300 0.149 0.000 1.153 332 P CA 0.531 63.636 63.100 0.009 0.000 0.777 332 P CB -0.181 31.479 31.700 -0.067 0.000 0.794 333 Y N 2.326 122.806 120.300 0.300 0.000 2.632 333 Y HA 0.313 4.863 4.550 -0.001 0.000 0.329 333 Y C 1.166 177.126 175.900 0.099 0.000 1.174 333 Y CA 1.520 59.748 58.100 0.214 0.000 1.469 333 Y CB -0.310 38.306 38.460 0.260 0.000 1.242 333 Y HN 0.319 nan 8.280 nan 0.000 0.540 334 G N 4.608 113.054 108.800 -0.591 0.000 2.795 334 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.664 334 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.664 334 G C -1.511 173.293 174.900 -0.161 0.000 1.381 334 G CA -0.425 44.396 45.100 -0.465 0.000 0.853 334 G HN 0.898 nan 8.290 nan 0.000 0.545 335 F N 1.987 121.809 119.950 -0.213 0.000 2.404 335 F HA 0.635 5.162 4.527 -0.000 0.000 0.354 335 F C 1.203 176.912 175.800 -0.151 0.000 1.122 335 F CA 0.155 58.068 58.000 -0.145 0.000 1.080 335 F CB 1.491 40.438 39.000 -0.089 0.000 1.131 335 F HN 0.802 nan 8.300 nan 0.000 0.471 336 T N 4.130 118.356 114.554 -0.546 0.000 2.817 336 T HA 0.398 4.747 4.350 -0.000 0.000 0.293 336 T C -0.353 174.241 174.700 -0.177 0.000 0.964 336 T CA -0.858 61.067 62.100 -0.292 0.000 1.085 336 T CB 1.343 70.058 68.868 -0.255 0.000 0.921 336 T HN 0.778 nan 8.240 nan 0.000 0.502 337 R N 2.245 122.735 120.500 -0.016 0.000 2.480 337 R HA 0.581 4.921 4.340 -0.000 0.000 0.306 337 R C -0.805 175.566 176.300 0.118 0.000 0.958 337 R CA -0.882 55.249 56.100 0.052 0.000 0.861 337 R CB 1.485 31.795 30.300 0.016 0.000 1.171 337 R HN 0.747 nan 8.270 nan 0.000 0.445 338 V N 2.585 122.590 119.914 0.152 0.000 2.427 338 V HA 0.513 4.633 4.120 -0.000 0.000 0.286 338 V C -0.012 176.227 176.094 0.241 0.000 1.034 338 V CA -1.062 61.365 62.300 0.211 0.000 0.893 338 V CB 1.318 33.295 31.823 0.257 0.000 0.982 338 V HN 0.829 nan 8.190 nan 0.000 0.452 339 M N 4.410 124.180 119.600 0.283 0.000 2.235 339 M HA 0.568 5.048 4.480 -0.000 0.000 0.351 339 M C 0.044 176.501 176.300 0.262 0.000 1.178 339 M CA 0.609 56.071 55.300 0.269 0.000 1.143 339 M CB 1.198 33.977 32.600 0.299 0.000 1.530 339 M HN 1.001 nan 8.290 nan 0.000 0.461 340 S N 2.774 118.578 115.700 0.174 0.000 2.647 340 S HA 0.794 5.264 4.470 -0.000 0.000 0.300 340 S C -1.127 173.631 174.600 0.263 0.000 1.129 340 S CA -0.610 57.721 58.200 0.219 0.000 1.029 340 S CB 0.782 64.040 63.200 0.098 0.000 1.007 340 S HN 0.823 nan 8.310 nan 0.000 0.484 341 S N 2.676 118.535 115.700 0.264 0.000 2.726 341 S HA 0.789 5.259 4.470 -0.000 0.000 0.308 341 S C -1.359 173.415 174.600 0.290 0.000 1.115 341 S CA -0.671 57.653 58.200 0.206 0.000 0.965 341 S CB 0.899 64.100 63.200 0.002 0.000 1.145 341 S HN 0.758 nan 8.310 nan 0.000 0.532 342 Y N -0.775 119.682 120.300 0.263 0.000 2.598 342 Y HA 0.773 5.323 4.550 -0.001 0.000 0.340 342 Y C -0.330 175.653 175.900 0.139 0.000 1.038 342 Y CA -1.482 56.645 58.100 0.045 0.000 1.100 342 Y CB 0.581 38.882 38.460 -0.265 0.000 1.281 342 Y HN 0.398 nan 8.280 nan 0.000 0.488 343 R N 1.139 121.791 120.500 0.254 0.000 2.459 343 R HA 0.465 4.805 4.340 -0.000 0.000 0.281 343 R C -1.489 175.105 176.300 0.490 0.000 1.050 343 R CA -0.331 55.946 56.100 0.296 0.000 1.055 343 R CB 0.851 31.205 30.300 0.090 0.000 1.045 343 R HN 0.953 nan 8.270 nan 0.000 0.495 344 W N 1.522 122.928 121.300 0.177 0.000 3.118 344 W HA 0.472 5.132 4.660 -0.000 0.000 0.328 344 W C -2.591 173.960 176.519 0.053 0.000 1.239 344 W CA -2.358 55.044 57.345 0.095 0.000 1.176 344 W CB 0.400 29.929 29.460 0.114 0.000 1.433 344 W HN 0.309 nan 8.180 nan 0.000 0.562 345 P HA 0.178 nan 4.420 nan 0.000 0.252 345 P C -0.310 176.989 177.300 -0.002 0.000 1.727 345 P CA -0.046 63.048 63.100 -0.010 0.000 1.134 345 P CB 0.237 31.973 31.700 0.061 0.000 1.876 346 R N 2.128 122.477 120.500 -0.251 0.000 2.585 346 R HA 0.111 4.451 4.340 -0.000 0.000 0.275 346 R C -0.571 175.779 176.300 0.082 0.000 1.018 346 R CA 0.475 56.499 56.100 -0.126 0.000 1.072 346 R CB 0.102 30.276 30.300 -0.210 0.000 0.953 346 R HN 0.404 nan 8.270 nan 0.000 0.419 347 Y N 3.721 123.961 120.300 -0.100 0.000 2.307 347 Y HA 0.268 4.818 4.550 -0.000 0.000 0.323 347 Y C -1.528 174.342 175.900 -0.049 0.000 1.100 347 Y CA -1.053 57.062 58.100 0.025 0.000 1.140 347 Y CB 0.750 39.246 38.460 0.060 0.000 1.159 347 Y HN 0.427 nan 8.280 nan 0.000 0.436 348 F N 4.071 124.039 119.950 0.030 0.000 2.394 348 F HA 0.562 5.089 4.527 -0.000 0.000 0.340 348 F C 0.159 176.023 175.800 0.108 0.000 1.105 348 F CA -0.272 57.783 58.000 0.092 0.000 1.124 348 F CB 1.574 40.586 39.000 0.021 0.000 1.145 348 F HN 0.437 nan 8.300 nan 0.000 0.505 349 E N 1.725 122.111 120.200 0.310 0.000 2.304 349 E HA 0.263 4.613 4.350 -0.000 0.000 0.277 349 E C -0.837 175.879 176.600 0.195 0.000 0.898 349 E CA -0.639 55.907 56.400 0.243 0.000 0.764 349 E CB 0.923 30.783 29.700 0.267 0.000 1.216 349 E HN 0.594 nan 8.360 nan 0.000 0.419 350 N N 2.434 121.223 118.700 0.149 0.000 2.725 350 N HA -0.237 4.503 4.740 -0.000 0.000 0.249 350 N C 0.540 176.131 175.510 0.135 0.000 1.103 350 N CA 1.419 54.540 53.050 0.118 0.000 0.707 350 N CB -1.212 37.337 38.487 0.102 0.000 1.043 350 N HN 0.977 nan 8.380 nan 0.000 0.553 351 G N -1.171 107.732 108.800 0.172 0.000 2.168 351 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.263 351 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.263 351 G C -0.039 175.062 174.900 0.335 0.000 0.977 351 G CA 1.163 46.384 45.100 0.201 0.000 0.659 351 G HN 0.561 nan 8.290 nan 0.000 0.533 352 K N -0.107 120.491 120.400 0.331 0.000 2.435 352 K HA 0.423 4.743 4.320 -0.000 0.000 0.251 352 K C -1.507 175.110 176.600 0.028 0.000 0.954 352 K CA -1.040 55.397 56.287 0.251 0.000 0.820 352 K CB 1.827 34.416 32.500 0.148 0.000 1.292 352 K HN 0.032 nan 8.250 nan 0.000 0.436 353 D N 2.150 122.396 120.400 -0.256 0.000 2.352 353 D HA 0.025 4.664 4.640 -0.000 0.000 0.245 353 D C 0.986 177.288 176.300 0.003 0.000 1.224 353 D CA -0.368 53.346 54.000 -0.477 0.000 0.879 353 D CB 1.137 41.648 40.800 -0.481 0.000 1.057 353 D HN 0.356 nan 8.370 nan 0.000 0.491 354 V N 1.957 121.933 119.914 0.104 0.000 3.141 354 V HA 0.049 4.168 4.120 -0.000 0.000 0.265 354 V C 0.727 177.033 176.094 0.354 0.000 1.126 354 V CA 0.769 63.212 62.300 0.238 0.000 1.141 354 V CB -0.415 31.541 31.823 0.221 0.000 0.743 354 V HN 0.337 nan 8.190 nan 0.000 0.492 355 N N 1.829 120.665 118.700 0.226 0.000 2.273 355 N HA 0.078 4.818 4.740 -0.000 0.000 0.231 355 N C 0.854 176.321 175.510 -0.071 0.000 1.134 355 N CA 0.741 53.799 53.050 0.013 0.000 0.856 355 N CB 0.144 38.655 38.487 0.041 0.000 1.068 355 N HN 0.807 nan 8.380 nan 0.000 0.510 356 D N -0.481 120.041 120.400 0.204 0.000 2.392 356 D HA -0.148 4.491 4.640 -0.000 0.000 0.228 356 D C 1.446 177.983 176.300 0.395 0.000 1.003 356 D CA 0.250 54.401 54.000 0.252 0.000 0.917 356 D CB -0.468 40.604 40.800 0.454 0.000 0.890 356 D HN 0.514 nan 8.370 nan 0.000 0.532 357 W N 0.398 121.925 121.300 0.379 0.000 2.942 357 W HA 0.310 4.970 4.660 -0.000 0.000 0.263 357 W C -0.327 176.265 176.519 0.122 0.000 1.296 357 W CA -0.613 56.911 57.345 0.298 0.000 1.504 357 W CB -0.562 29.059 29.460 0.268 0.000 1.096 357 W HN -0.297 nan 8.180 nan 0.000 0.639 358 V N 3.430 122.946 119.914 -0.663 0.000 2.557 358 V HA 0.189 4.308 4.120 -0.000 0.000 0.301 358 V C 1.443 177.522 176.094 -0.025 0.000 1.026 358 V CA 0.806 62.695 62.300 -0.686 0.000 1.137 358 V CB -0.140 31.290 31.823 -0.655 0.000 0.917 358 V HN 0.166 nan 8.190 nan 0.000 0.484 359 G N 6.742 115.522 108.800 -0.034 0.000 2.553 359 G HA2 0.420 4.380 3.960 -0.000 0.000 0.278 359 G HA3 0.420 4.380 3.960 -0.000 0.000 0.278 359 G C -2.348 172.209 174.900 -0.571 0.000 1.349 359 G CA -0.948 44.096 45.100 -0.092 0.000 1.037 359 G HN 0.631 nan 8.290 nan 0.000 0.508 360 P HA 0.185 nan 4.420 nan 0.000 0.271 360 P C -2.640 174.121 177.300 -0.899 0.000 1.233 360 P CA -1.069 61.107 63.100 -1.539 0.000 0.789 360 P CB -0.168 31.011 31.700 -0.868 0.000 0.951 361 P HA 0.034 nan 4.420 nan 0.000 0.262 361 P C -0.408 176.679 177.300 -0.355 0.000 1.182 361 P CA 0.763 63.509 63.100 -0.589 0.000 0.761 361 P CB -0.254 30.980 31.700 -0.776 0.000 0.795 362 N N -0.036 118.549 118.700 -0.193 0.000 2.710 362 N HA 0.361 5.101 4.740 -0.000 0.000 0.257 362 N C -1.855 173.638 175.510 -0.028 0.000 1.327 362 N CA -0.917 52.078 53.050 -0.091 0.000 0.861 362 N CB 1.353 39.806 38.487 -0.056 0.000 1.532 362 N HN 0.010 nan 8.380 nan 0.000 0.499 363 D N 0.929 121.328 120.400 -0.001 0.000 2.441 363 D HA 0.265 4.904 4.640 -0.000 0.000 0.231 363 D C -0.387 175.952 176.300 0.065 0.000 1.073 363 D CA -0.117 53.894 54.000 0.017 0.000 0.850 363 D CB 0.580 41.382 40.800 0.003 0.000 1.062 363 D HN 0.621 nan 8.370 nan 0.000 0.524 364 N N 1.945 120.704 118.700 0.099 0.000 2.716 364 N HA -0.228 4.511 4.740 -0.000 0.000 0.250 364 N C 1.135 176.854 175.510 0.348 0.000 1.033 364 N CA 1.363 54.532 53.050 0.198 0.000 0.727 364 N CB -1.027 37.525 38.487 0.107 0.000 0.950 364 N HN 0.892 nan 8.380 nan 0.000 0.541 365 G N -3.511 105.493 108.800 0.340 0.000 2.195 365 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.246 365 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.246 365 G C -0.009 174.868 174.900 -0.038 0.000 0.984 365 G CA 0.130 45.264 45.100 0.056 0.000 0.633 365 G HN 0.518 nan 8.290 nan 0.000 0.525 366 V N 2.720 122.637 119.914 0.005 0.000 2.406 366 V HA 0.456 4.576 4.120 -0.000 0.000 0.272 366 V C 1.066 177.133 176.094 -0.046 0.000 1.043 366 V CA 0.154 62.436 62.300 -0.029 0.000 0.915 366 V CB 1.147 32.965 31.823 -0.007 0.000 0.988 366 V HN 0.320 nan 8.190 nan 0.000 0.466 367 T N 6.093 120.604 114.554 -0.073 0.000 2.928 367 T HA 0.089 4.439 4.350 -0.000 0.000 0.305 367 T C 0.350 175.046 174.700 -0.006 0.000 1.035 367 T CA 0.030 62.094 62.100 -0.060 0.000 1.145 367 T CB 0.096 68.927 68.868 -0.061 0.000 0.963 367 T HN 0.565 nan 8.240 nan 0.000 0.545 368 K N 2.927 123.345 120.400 0.029 0.000 2.326 368 K HA 0.113 4.433 4.320 -0.000 0.000 0.275 368 K C 0.961 177.655 176.600 0.158 0.000 1.018 368 K CA -0.415 55.916 56.287 0.074 0.000 0.962 368 K CB 0.644 33.166 32.500 0.037 0.000 0.953 368 K HN 0.718 nan 8.250 nan 0.000 0.475 369 E N 0.807 121.030 120.200 0.038 0.000 2.408 369 E HA 0.053 4.402 4.350 -0.000 0.000 0.259 369 E C -0.714 175.814 176.600 -0.120 0.000 1.110 369 E CA -0.684 55.666 56.400 -0.083 0.000 0.929 369 E CB 0.581 30.233 29.700 -0.081 0.000 0.971 369 E HN 0.062 nan 8.360 nan 0.000 0.438 370 V N 2.877 122.489 119.914 -0.504 0.000 2.432 370 V HA 0.160 4.280 4.120 -0.000 0.000 0.271 370 V C 0.367 176.299 176.094 -0.269 0.000 1.046 370 V CA -0.172 61.735 62.300 -0.654 0.000 0.945 370 V CB 0.501 31.522 31.823 -1.336 0.000 0.992 370 V HN 0.837 nan 8.190 nan 0.000 0.471 371 T N 3.936 118.428 114.554 -0.103 0.000 2.902 371 T HA 0.696 5.046 4.350 -0.000 0.000 0.283 371 T C -0.536 174.138 174.700 -0.042 0.000 1.009 371 T CA -0.784 61.284 62.100 -0.054 0.000 1.051 371 T CB 1.653 70.514 68.868 -0.011 0.000 0.999 371 T HN 0.232 nan 8.240 nan 0.000 0.474 372 I N 3.129 123.680 120.570 -0.032 0.000 2.339 372 I HA 0.342 4.511 4.170 -0.000 0.000 0.290 372 I C 0.215 176.328 176.117 -0.006 0.000 0.994 372 I CA -1.021 60.266 61.300 -0.022 0.000 1.191 372 I CB 0.978 38.968 38.000 -0.017 0.000 1.343 372 I HN 0.679 nan 8.210 nan 0.000 0.458 373 N N 8.107 126.806 118.700 -0.002 0.000 2.467 373 N HA 0.210 4.950 4.740 -0.000 0.000 0.262 373 N C -1.546 173.970 175.510 0.009 0.000 1.234 373 N CA -1.295 51.758 53.050 0.006 0.000 0.952 373 N CB 0.625 39.118 38.487 0.009 0.000 1.158 373 N HN 0.278 nan 8.380 nan 0.000 0.463 374 P HA -0.152 nan 4.420 nan 0.000 0.217 374 P C 0.458 177.769 177.300 0.019 0.000 1.148 374 P CA 1.362 64.472 63.100 0.016 0.000 0.828 374 P CB 0.115 31.824 31.700 0.015 0.000 0.783 375 D N -2.043 118.367 120.400 0.018 0.000 2.328 375 D HA -0.040 4.600 4.640 -0.000 0.000 0.226 375 D C 0.673 176.986 176.300 0.022 0.000 1.066 375 D CA 1.195 55.208 54.000 0.022 0.000 0.861 375 D CB -1.152 39.660 40.800 0.021 0.000 0.912 375 D HN 0.262 nan 8.370 nan 0.000 0.521 376 T N -4.455 110.107 114.554 0.014 0.000 5.979 376 T HA -0.259 4.090 4.350 -0.000 0.000 0.273 376 T C 0.566 175.242 174.700 -0.039 0.000 2.195 376 T CA 1.341 63.441 62.100 -0.000 0.000 3.693 376 T CB -3.056 65.832 68.868 0.033 0.000 0.944 376 T HN 0.564 nan 8.240 nan 0.000 1.117 377 T N -0.897 113.645 114.554 -0.019 0.000 2.729 377 T HA 0.636 4.985 4.350 -0.000 0.000 0.298 377 T C 0.815 175.505 174.700 -0.017 0.000 1.013 377 T CA -0.176 61.910 62.100 -0.023 0.000 0.957 377 T CB 1.096 69.967 68.868 0.005 0.000 1.130 377 T HN 0.669 nan 8.240 nan 0.000 0.526 378 c N 0.279 118.885 118.600 0.010 0.000 2.435 378 c HA 0.873 5.443 4.570 -0.000 0.000 0.333 378 c C 1.281 175.407 174.090 0.061 0.000 1.202 378 c CA -0.445 55.906 56.329 0.037 0.000 1.830 378 c CB 0.813 43.374 42.510 0.085 0.000 2.326 378 c HN 1.183 nan 8.230 nan 0.000 0.507 379 G N 0.597 109.436 108.800 0.064 0.000 2.671 379 G HA2 0.453 4.413 3.960 -0.000 0.000 0.275 379 G HA3 0.453 4.413 3.960 -0.000 0.000 0.275 379 G C 0.042 175.007 174.900 0.109 0.000 1.368 379 G CA -0.165 44.972 45.100 0.062 0.000 1.044 379 G HN 0.776 nan 8.290 nan 0.000 0.543 380 N N -0.017 118.709 118.700 0.043 0.000 2.714 380 N HA -0.153 4.587 4.740 -0.000 0.000 0.250 380 N C 0.070 175.465 175.510 -0.192 0.000 1.117 380 N CA 1.335 54.377 53.050 -0.013 0.000 0.719 380 N CB -0.572 37.971 38.487 0.094 0.000 1.081 380 N HN 0.641 nan 8.380 nan 0.000 0.557 381 D N -3.964 116.360 120.400 -0.128 0.000 3.077 381 D HA -0.221 4.418 4.640 -0.000 0.000 0.212 381 D C -0.404 175.757 176.300 -0.232 0.000 1.125 381 D CA 1.066 54.958 54.000 -0.180 0.000 0.970 381 D CB -1.462 39.202 40.800 -0.226 0.000 1.110 381 D HN 0.551 nan 8.370 nan 0.000 0.419 382 W N 0.098 121.382 121.300 -0.027 0.000 2.287 382 W HA 0.387 5.047 4.660 -0.001 0.000 0.313 382 W C 1.697 178.212 176.519 -0.007 0.000 1.267 382 W CA -0.913 56.435 57.345 0.005 0.000 1.201 382 W CB 0.767 30.170 29.460 -0.095 0.000 1.196 382 W HN -0.279 nan 8.180 nan 0.000 0.536 383 V N 2.088 122.116 119.914 0.190 0.000 2.535 383 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 383 V C 1.130 177.279 176.094 0.092 0.000 1.045 383 V CA 0.393 62.676 62.300 -0.029 0.000 1.058 383 V CB -0.755 30.802 31.823 -0.443 0.000 0.689 383 V HN 0.884 nan 8.190 nan 0.000 0.461 384 c N 1.326 120.079 118.600 0.255 0.000 4.056 384 c HA -0.158 4.412 4.570 -0.000 0.000 0.302 384 c C 1.701 175.833 174.090 0.070 0.000 1.356 384 c CA 0.491 56.948 56.329 0.214 0.000 2.074 384 c CB -2.574 39.971 42.510 0.059 0.000 1.328 384 c HN 0.674 nan 8.230 nan 0.000 0.684 385 E N 0.513 120.839 120.200 0.209 0.000 2.118 385 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 385 E C 1.973 178.711 176.600 0.230 0.000 0.992 385 E CA 1.785 58.332 56.400 0.244 0.000 0.804 385 E CB -0.165 29.763 29.700 0.380 0.000 0.741 385 E HN 0.977 nan 8.360 nan 0.000 0.458 386 H N -0.219 118.960 119.070 0.181 0.000 2.545 386 H HA 0.091 4.646 4.556 -0.000 0.000 0.282 386 H C 1.372 176.854 175.328 0.257 0.000 1.020 386 H CA 0.921 57.117 56.048 0.245 0.000 1.243 386 H CB -0.028 29.788 29.762 0.091 0.000 1.377 386 H HN 0.078 nan 8.280 nan 0.000 0.581 387 R N 0.574 120.798 120.500 -0.459 0.000 2.300 387 R HA 0.314 4.654 4.340 -0.000 0.000 0.199 387 R C 0.676 176.975 176.300 -0.001 0.000 0.920 387 R CA 0.321 56.231 56.100 -0.317 0.000 1.046 387 R CB 0.526 30.476 30.300 -0.582 0.000 0.984 387 R HN 0.238 nan 8.270 nan 0.000 0.493 388 A N 1.329 124.189 122.820 0.066 0.000 2.488 388 A HA 0.009 4.328 4.320 -0.000 0.000 0.249 388 A C 1.129 178.801 177.584 0.146 0.000 1.083 388 A CA -0.118 51.986 52.037 0.113 0.000 0.768 388 A CB 0.304 19.395 19.000 0.152 0.000 1.017 388 A HN 0.330 nan 8.150 nan 0.000 0.496 389 R N 1.166 121.736 120.500 0.116 0.000 2.103 389 R HA -0.254 4.086 4.340 -0.000 0.000 0.242 389 R C 1.645 178.006 176.300 0.103 0.000 1.142 389 R CA 2.485 58.650 56.100 0.110 0.000 0.960 389 R CB -0.189 30.151 30.300 0.067 0.000 0.858 389 R HN 0.899 nan 8.270 nan 0.000 0.439 390 Q N -0.002 119.854 119.800 0.094 0.000 2.167 390 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 390 Q C 1.966 178.057 176.000 0.152 0.000 0.970 390 Q CA 1.568 57.423 55.803 0.087 0.000 0.855 390 Q CB -0.000 28.808 28.738 0.117 0.000 0.911 390 Q HN 0.461 nan 8.270 nan 0.000 0.438 391 I N -0.388 120.290 120.570 0.180 0.000 2.385 391 I HA -0.135 4.035 4.170 -0.000 0.000 0.244 391 I C 2.493 178.724 176.117 0.190 0.000 1.089 391 I CA 0.439 61.852 61.300 0.189 0.000 1.410 391 I CB -0.251 37.885 38.000 0.227 0.000 1.117 391 I HN 0.141 nan 8.210 nan 0.000 0.429 392 R N 1.513 122.168 120.500 0.259 0.000 2.096 392 R HA -0.227 4.113 4.340 -0.000 0.000 0.240 392 R C 1.817 178.193 176.300 0.126 0.000 1.139 392 R CA 2.065 58.336 56.100 0.285 0.000 0.952 392 R CB -0.396 30.135 30.300 0.384 0.000 0.854 392 R HN 0.354 nan 8.270 nan 0.000 0.436 393 N N -0.088 118.688 118.700 0.128 0.000 2.331 393 N HA -0.085 4.654 4.740 -0.000 0.000 0.180 393 N C 1.608 177.197 175.510 0.131 0.000 1.019 393 N CA 0.968 54.091 53.050 0.122 0.000 0.881 393 N CB -0.110 38.447 38.487 0.116 0.000 0.972 393 N HN 0.221 nan 8.380 nan 0.000 0.435 394 M N -0.008 119.649 119.600 0.095 0.000 2.319 394 M HA 0.024 4.503 4.480 -0.000 0.000 0.265 394 M C 1.884 178.207 176.300 0.038 0.000 1.068 394 M CA 0.480 55.822 55.300 0.070 0.000 1.118 394 M CB -0.697 31.926 32.600 0.038 0.000 1.395 394 M HN -0.107 nan 8.290 nan 0.000 0.435 395 V N 1.030 120.910 119.914 -0.056 0.000 2.343 395 V HA -0.267 3.852 4.120 -0.000 0.000 0.247 395 V C 2.197 178.181 176.094 -0.183 0.000 1.051 395 V CA 2.005 64.174 62.300 -0.218 0.000 1.036 395 V CB -0.954 30.527 31.823 -0.570 0.000 0.654 395 V HN 0.460 nan 8.190 nan 0.000 0.451 396 N N -0.045 118.583 118.700 -0.121 0.000 2.142 396 N HA -0.189 4.550 4.740 -0.000 0.000 0.186 396 N C 1.665 177.083 175.510 -0.154 0.000 1.023 396 N CA 1.455 54.433 53.050 -0.120 0.000 0.852 396 N CB -0.369 38.087 38.487 -0.053 0.000 0.998 396 N HN 0.420 nan 8.380 nan 0.000 0.424 397 F N 1.613 121.422 119.950 -0.235 0.000 2.091 397 F HA -0.159 4.368 4.527 -0.001 0.000 0.299 397 F C 2.520 178.201 175.800 -0.199 0.000 1.103 397 F CA 1.704 59.539 58.000 -0.275 0.000 1.228 397 F CB -0.395 38.584 39.000 -0.034 0.000 0.984 397 F HN 0.021 nan 8.300 nan 0.000 0.477 398 R N 0.259 120.869 120.500 0.183 0.000 2.105 398 R HA -0.192 4.147 4.340 -0.000 0.000 0.239 398 R C 2.034 178.285 176.300 -0.082 0.000 1.135 398 R CA 1.813 57.959 56.100 0.077 0.000 0.967 398 R CB -0.371 29.937 30.300 0.013 0.000 0.861 398 R HN 0.306 nan 8.270 nan 0.000 0.442 399 N N 0.035 118.655 118.700 -0.133 0.000 2.084 399 N HA -0.135 4.605 4.740 -0.000 0.000 0.190 399 N C 1.769 177.176 175.510 -0.172 0.000 1.030 399 N CA 1.380 54.343 53.050 -0.145 0.000 0.849 399 N CB -0.387 38.013 38.487 -0.145 0.000 1.012 399 N HN 0.051 nan 8.380 nan 0.000 0.423 400 V N 1.115 120.870 119.914 -0.266 0.000 2.407 400 V HA -0.129 3.991 4.120 -0.000 0.000 0.248 400 V C 2.089 178.030 176.094 -0.255 0.000 1.055 400 V CA 1.500 63.622 62.300 -0.297 0.000 1.049 400 V CB -0.486 31.024 31.823 -0.521 0.000 0.662 400 V HN 0.316 nan 8.190 nan 0.000 0.455 401 V N -2.193 117.544 119.914 -0.295 0.000 3.596 401 V HA 0.255 4.374 4.120 -0.000 0.000 0.289 401 V C 0.624 176.659 176.094 -0.098 0.000 1.336 401 V CA -0.211 61.958 62.300 -0.217 0.000 1.137 401 V CB -0.324 31.316 31.823 -0.305 0.000 0.966 401 V HN 0.449 nan 8.190 nan 0.000 0.428 402 D N 1.684 122.029 120.400 -0.090 0.000 2.531 402 D HA 0.359 4.999 4.640 -0.000 0.000 0.239 402 D C 1.503 177.784 176.300 -0.031 0.000 1.144 402 D CA 2.113 56.081 54.000 -0.053 0.000 0.869 402 D CB 0.444 41.208 40.800 -0.059 0.000 1.160 402 D HN 0.649 nan 8.370 nan 0.000 0.484 403 G N 3.003 111.796 108.800 -0.012 0.000 2.225 403 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.254 403 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.254 403 G C 0.230 175.138 174.900 0.013 0.000 0.988 403 G CA 0.103 45.202 45.100 -0.001 0.000 0.625 403 G HN 0.584 nan 8.290 nan 0.000 0.527 404 Q N 1.390 121.200 119.800 0.017 0.000 2.293 404 Q HA 0.423 4.763 4.340 -0.000 0.000 0.251 404 Q C -2.180 173.865 176.000 0.074 0.000 0.930 404 Q CA -1.410 54.416 55.803 0.037 0.000 0.893 404 Q CB 1.584 30.338 28.738 0.027 0.000 1.215 404 Q HN 0.385 nan 8.270 nan 0.000 0.425 405 P HA 0.110 nan 4.420 nan 0.000 0.278 405 P C -0.543 176.874 177.300 0.195 0.000 1.238 405 P CA -0.510 62.664 63.100 0.123 0.000 0.794 405 P CB 0.447 32.207 31.700 0.101 0.000 0.955 406 F N 2.238 122.205 119.950 0.027 0.000 2.571 406 F HA 0.290 4.816 4.527 -0.000 0.000 0.384 406 F C 0.516 176.392 175.800 0.127 0.000 1.058 406 F CA 1.451 59.476 58.000 0.042 0.000 1.200 406 F CB 0.026 38.950 39.000 -0.126 0.000 1.077 406 F HN 0.297 nan 8.300 nan 0.000 0.558 407 T N 4.493 118.951 114.554 -0.161 0.000 2.739 407 T HA 0.227 4.577 4.350 -0.000 0.000 0.303 407 T C -0.545 174.170 174.700 0.026 0.000 1.389 407 T CA -0.694 61.374 62.100 -0.053 0.000 1.001 407 T CB 0.895 69.802 68.868 0.066 0.000 1.436 407 T HN 0.585 nan 8.240 nan 0.000 0.500 408 N N 0.929 119.695 118.700 0.111 0.000 2.721 408 N HA -0.141 4.598 4.740 -0.000 0.000 0.249 408 N C -0.478 175.203 175.510 0.284 0.000 1.072 408 N CA 0.733 53.907 53.050 0.206 0.000 0.710 408 N CB -0.785 37.845 38.487 0.239 0.000 0.993 408 N HN 0.598 nan 8.380 nan 0.000 0.547 409 W N 1.151 122.465 121.300 0.023 0.000 2.264 409 W HA 0.209 4.868 4.660 -0.000 0.000 0.331 409 W C -0.359 176.284 176.519 0.206 0.000 1.364 409 W CA 0.047 57.435 57.345 0.072 0.000 1.253 409 W CB 0.122 29.552 29.460 -0.049 0.000 1.215 409 W HN 0.214 nan 8.180 nan 0.000 0.561 410 Y N 5.876 125.780 120.300 -0.661 0.000 2.462 410 Y HA 0.386 4.935 4.550 -0.000 0.000 0.346 410 Y C -1.227 174.208 175.900 -0.774 0.000 0.976 410 Y CA -0.778 57.056 58.100 -0.444 0.000 1.044 410 Y CB 1.331 39.720 38.460 -0.118 0.000 1.230 410 Y HN 0.526 nan 8.280 nan 0.000 0.455 411 D N 1.830 121.459 120.400 -1.285 0.000 2.602 411 D HA 0.213 4.853 4.640 -0.000 0.000 0.236 411 D C -0.944 174.756 176.300 -1.000 0.000 1.209 411 D CA -0.860 52.566 54.000 -0.956 0.000 0.831 411 D CB 1.098 41.790 40.800 -0.180 0.000 1.478 411 D HN 0.445 nan 8.370 nan 0.000 0.438 412 N N 0.626 119.018 118.700 -0.514 0.000 2.251 412 N HA 0.173 4.913 4.740 -0.000 0.000 0.217 412 N C 1.307 176.774 175.510 -0.072 0.000 1.124 412 N CA 0.191 53.122 53.050 -0.198 0.000 0.843 412 N CB 0.321 38.794 38.487 -0.024 0.000 1.024 412 N HN 0.996 nan 8.380 nan 0.000 0.501 413 G N -1.324 107.425 108.800 -0.085 0.000 2.168 413 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.263 413 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.263 413 G C 0.343 175.244 174.900 0.002 0.000 0.977 413 G CA 0.806 45.896 45.100 -0.016 0.000 0.659 413 G HN 0.670 nan 8.290 nan 0.000 0.533 414 S N -1.230 114.458 115.700 -0.020 0.000 3.756 414 S HA 0.433 4.903 4.470 -0.000 0.000 0.183 414 S C 0.786 175.320 174.600 -0.110 0.000 1.093 414 S CA 0.532 58.720 58.200 -0.019 0.000 1.303 414 S CB 0.266 63.516 63.200 0.084 0.000 1.593 414 S HN 0.220 nan 8.310 nan 0.000 0.841 415 N N 1.336 119.915 118.700 -0.203 0.000 2.299 415 N HA 0.275 5.015 4.740 -0.000 0.000 0.246 415 N C -1.232 174.087 175.510 -0.319 0.000 1.254 415 N CA 0.066 52.963 53.050 -0.255 0.000 0.879 415 N CB 1.102 39.430 38.487 -0.266 0.000 1.214 415 N HN 0.455 nan 8.380 nan 0.000 0.510 416 Q N 1.521 121.084 119.800 -0.396 0.000 2.368 416 Q HA 0.461 4.800 4.340 -0.000 0.000 0.263 416 Q C -0.378 175.400 176.000 -0.371 0.000 1.009 416 Q CA -0.561 54.871 55.803 -0.618 0.000 0.818 416 Q CB 2.430 30.393 28.738 -1.292 0.000 1.239 416 Q HN 0.061 nan 8.270 nan 0.000 0.464 417 V N -1.214 118.637 119.914 -0.105 0.000 3.130 417 V HA 1.047 5.167 4.120 -0.000 0.000 0.310 417 V C -1.360 174.760 176.094 0.043 0.000 1.158 417 V CA -0.863 61.344 62.300 -0.154 0.000 1.029 417 V CB 1.983 33.591 31.823 -0.358 0.000 1.057 417 V HN 0.754 nan 8.190 nan 0.000 0.436 418 A N 2.280 124.972 122.820 -0.214 0.000 2.604 418 A HA 1.040 5.359 4.320 -0.000 0.000 0.295 418 A C -1.192 176.252 177.584 -0.233 0.000 1.067 418 A CA -0.265 51.601 52.037 -0.285 0.000 0.683 418 A CB 1.772 20.579 19.000 -0.322 0.000 1.281 418 A HN 2.393 nan 8.150 nan 0.000 0.407 419 F N -1.019 118.647 119.950 -0.474 0.000 2.741 419 F HA 0.839 5.366 4.527 -0.000 0.000 0.311 419 F C 0.012 175.693 175.800 -0.199 0.000 1.149 419 F CA -0.384 57.499 58.000 -0.194 0.000 0.930 419 F CB 0.851 39.886 39.000 0.058 0.000 1.312 419 F HN 1.025 nan 8.300 nan 0.000 0.450 420 G N 0.465 109.480 108.800 0.358 0.000 2.537 420 G HA2 0.683 4.643 3.960 -0.000 0.000 0.323 420 G HA3 0.683 4.643 3.960 -0.000 0.000 0.323 420 G C -1.461 173.671 174.900 0.387 0.000 1.207 420 G CA -1.276 44.070 45.100 0.410 0.000 0.976 420 G HN 0.592 nan 8.290 nan 0.000 0.487 421 R N 0.435 121.107 120.500 0.287 0.000 2.352 421 R HA 0.446 4.786 4.340 -0.000 0.000 0.304 421 R C 0.929 177.297 176.300 0.113 0.000 1.104 421 R CA 0.048 56.277 56.100 0.215 0.000 0.991 421 R CB 0.471 30.880 30.300 0.181 0.000 1.140 421 R HN 1.152 nan 8.270 nan 0.000 0.540 422 G N 3.887 112.754 108.800 0.110 0.000 2.652 422 G HA2 -0.452 3.508 3.960 -0.000 0.000 0.318 422 G HA3 -0.452 3.508 3.960 -0.000 0.000 0.318 422 G C 0.387 175.321 174.900 0.057 0.000 1.295 422 G CA 0.828 45.970 45.100 0.071 0.000 0.999 422 G HN 0.811 nan 8.290 nan 0.000 0.548 423 N N -0.183 118.537 118.700 0.033 0.000 2.273 423 N HA 0.331 5.070 4.740 -0.000 0.000 0.231 423 N C 1.455 176.975 175.510 0.017 0.000 1.134 423 N CA -0.114 52.950 53.050 0.023 0.000 0.856 423 N CB 0.361 38.860 38.487 0.021 0.000 1.068 423 N HN 0.519 nan 8.380 nan 0.000 0.510 424 R N -0.364 120.136 120.500 -0.001 0.000 2.419 424 R HA 0.264 4.604 4.340 -0.000 0.000 0.235 424 R C 0.166 176.411 176.300 -0.092 0.000 0.899 424 R CA 0.129 56.209 56.100 -0.035 0.000 1.048 424 R CB 1.363 31.620 30.300 -0.072 0.000 1.182 424 R HN 0.229 nan 8.270 nan 0.000 0.544 425 G N 0.350 109.103 108.800 -0.079 0.000 2.673 425 G HA2 0.501 4.461 3.960 -0.000 0.000 0.292 425 G HA3 0.501 4.461 3.960 -0.000 0.000 0.292 425 G C -2.112 172.925 174.900 0.229 0.000 1.450 425 G CA -0.400 44.645 45.100 -0.092 0.000 0.837 425 G HN 0.005 nan 8.290 nan 0.000 0.505 426 F N 0.450 120.486 119.950 0.142 0.000 2.628 426 F HA 0.807 5.334 4.527 -0.000 0.000 0.309 426 F C -1.252 174.502 175.800 -0.077 0.000 1.108 426 F CA -1.046 56.953 58.000 -0.001 0.000 0.971 426 F CB 2.035 40.981 39.000 -0.089 0.000 1.279 426 F HN 0.535 nan 8.300 nan 0.000 0.441 427 I N 5.320 125.319 120.570 -0.951 0.000 2.686 427 I HA 0.758 4.927 4.170 -0.000 0.000 0.295 427 I C -1.838 173.609 176.117 -1.116 0.000 1.114 427 I CA -0.752 60.001 61.300 -0.912 0.000 1.038 427 I CB 2.042 39.518 38.000 -0.874 0.000 1.238 427 I HN 0.388 nan 8.210 nan 0.000 0.420 428 V N 6.818 126.174 119.914 -0.931 0.000 2.686 428 V HA 0.532 4.652 4.120 -0.000 0.000 0.306 428 V C -1.148 174.637 176.094 -0.514 0.000 1.065 428 V CA -0.514 61.367 62.300 -0.698 0.000 0.894 428 V CB 1.807 33.073 31.823 -0.929 0.000 1.004 428 V HN 0.477 nan 8.190 nan 0.000 0.424 429 F N 2.492 122.442 119.950 0.001 0.000 2.540 429 F HA 0.568 5.095 4.527 -0.000 0.000 0.317 429 F C 0.123 176.013 175.800 0.150 0.000 1.104 429 F CA -0.625 57.414 58.000 0.065 0.000 0.913 429 F CB 2.044 41.015 39.000 -0.050 0.000 1.170 429 F HN 0.456 nan 8.300 nan 0.000 0.450 430 N N 2.035 120.909 118.700 0.290 0.000 2.564 430 N HA 0.198 4.938 4.740 -0.000 0.000 0.248 430 N C -0.750 174.748 175.510 -0.020 0.000 0.986 430 N CA -0.218 52.904 53.050 0.119 0.000 0.921 430 N CB 0.479 39.074 38.487 0.180 0.000 1.136 430 N HN 0.527 nan 8.380 nan 0.000 0.509 431 N N 2.029 120.647 118.700 -0.137 0.000 2.275 431 N HA 0.172 4.912 4.740 -0.000 0.000 0.236 431 N C -1.050 174.291 175.510 -0.281 0.000 1.154 431 N CA -0.182 52.764 53.050 -0.174 0.000 0.866 431 N CB 0.298 38.679 38.487 -0.177 0.000 1.093 431 N HN 0.511 nan 8.380 nan 0.000 0.515 432 D N -0.670 119.457 120.400 -0.455 0.000 2.437 432 D HA 0.171 4.810 4.640 -0.000 0.000 0.259 432 D C -0.177 175.784 176.300 -0.565 0.000 1.118 432 D CA -0.164 53.394 54.000 -0.737 0.000 1.017 432 D CB 0.902 40.760 40.800 -1.569 0.000 1.120 432 D HN 0.051 nan 8.370 nan 0.000 0.541 433 D N 0.558 120.685 120.400 -0.455 0.000 2.538 433 D HA 0.164 4.804 4.640 -0.000 0.000 0.234 433 D C -0.237 176.213 176.300 0.250 0.000 1.191 433 D CA -0.057 53.939 54.000 -0.007 0.000 0.828 433 D CB -0.112 40.784 40.800 0.159 0.000 0.981 433 D HN 0.297 nan 8.370 nan 0.000 0.490 434 W N -1.716 119.600 121.300 0.026 0.000 3.005 434 W HA 0.395 5.055 4.660 -0.000 0.000 0.343 434 W C -0.605 175.954 176.519 0.067 0.000 1.243 434 W CA -1.037 56.332 57.345 0.040 0.000 1.186 434 W CB -0.204 29.276 29.460 0.032 0.000 1.453 434 W HN -0.416 nan 8.180 nan 0.000 0.575 435 T N 2.839 117.573 114.554 0.300 0.000 2.930 435 T HA 0.144 4.493 4.350 -0.000 0.000 0.306 435 T C -1.030 173.853 174.700 0.304 0.000 1.045 435 T CA 0.283 62.519 62.100 0.226 0.000 1.134 435 T CB 0.264 69.257 68.868 0.208 0.000 0.961 435 T HN 0.338 nan 8.240 nan 0.000 0.545 436 F N 3.601 123.578 119.950 0.046 0.000 2.313 436 F HA 0.512 5.038 4.527 -0.000 0.000 0.369 436 F C 0.048 175.868 175.800 0.034 0.000 1.109 436 F CA -1.623 56.400 58.000 0.038 0.000 1.132 436 F CB 0.305 39.287 39.000 -0.030 0.000 1.291 436 F HN 0.422 nan 8.300 nan 0.000 0.496 437 S N 7.792 123.682 115.700 0.315 0.000 2.774 437 S HA 0.783 5.252 4.470 -0.000 0.000 0.297 437 S C -1.799 172.836 174.600 0.059 0.000 1.143 437 S CA -0.422 57.830 58.200 0.086 0.000 1.090 437 S CB 0.430 63.754 63.200 0.207 0.000 1.019 437 S HN 0.663 nan 8.310 nan 0.000 0.482 438 L N 3.809 124.869 121.223 -0.271 0.000 2.612 438 L HA 0.570 4.910 4.340 -0.000 0.000 0.256 438 L C -0.721 176.022 176.870 -0.213 0.000 0.949 438 L CA 0.032 54.802 54.840 -0.116 0.000 0.867 438 L CB 2.131 44.172 42.059 -0.031 0.000 1.417 438 L HN 0.557 nan 8.230 nan 0.000 0.414 439 T N 4.561 119.129 114.554 0.023 0.000 2.743 439 T HA 0.687 5.037 4.350 -0.000 0.000 0.293 439 T C -0.410 174.289 174.700 -0.002 0.000 0.945 439 T CA -0.077 62.056 62.100 0.055 0.000 1.030 439 T CB 0.142 69.079 68.868 0.115 0.000 0.912 439 T HN 0.383 nan 8.240 nan 0.000 0.483 440 L N 2.730 123.969 121.223 0.026 0.000 2.354 440 L HA 0.505 4.845 4.340 -0.000 0.000 0.269 440 L C -0.002 176.817 176.870 -0.084 0.000 1.005 440 L CA -1.320 53.509 54.840 -0.019 0.000 0.819 440 L CB 2.115 44.186 42.059 0.020 0.000 1.311 440 L HN 0.416 nan 8.230 nan 0.000 0.423 441 Q N 0.743 120.482 119.800 -0.102 0.000 2.286 441 Q HA 0.088 4.428 4.340 -0.000 0.000 0.267 441 Q C 0.686 176.390 176.000 -0.494 0.000 1.028 441 Q CA 0.442 56.136 55.803 -0.182 0.000 0.901 441 Q CB 1.161 29.860 28.738 -0.065 0.000 1.183 441 Q HN 0.707 nan 8.270 nan 0.000 0.392 442 T N 0.311 114.471 114.554 -0.656 0.000 3.014 442 T HA 0.264 4.614 4.350 -0.000 0.000 0.250 442 T C 1.307 175.694 174.700 -0.522 0.000 1.060 442 T CA 0.416 61.784 62.100 -1.221 0.000 1.040 442 T CB -0.050 68.279 68.868 -0.898 0.000 0.971 442 T HN 1.004 nan 8.240 nan 0.000 0.497 443 G N 1.484 110.131 108.800 -0.255 0.000 2.189 443 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.267 443 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.267 443 G C -0.029 174.826 174.900 -0.074 0.000 0.975 443 G CA 0.540 45.581 45.100 -0.097 0.000 0.644 443 G HN 0.664 nan 8.290 nan 0.000 0.537 444 L N 0.504 121.651 121.223 -0.128 0.000 2.375 444 L HA 0.519 4.859 4.340 -0.000 0.000 0.268 444 L C -1.787 175.087 176.870 0.007 0.000 1.058 444 L CA -2.408 52.389 54.840 -0.071 0.000 0.803 444 L CB 0.860 42.790 42.059 -0.216 0.000 1.212 444 L HN -0.159 nan 8.230 nan 0.000 0.451 445 P HA 0.060 nan 4.420 nan 0.000 0.269 445 P C -0.610 176.787 177.300 0.161 0.000 1.209 445 P CA -0.254 62.908 63.100 0.104 0.000 0.776 445 P CB 0.548 32.310 31.700 0.104 0.000 0.876 446 A N 2.154 125.029 122.820 0.093 0.000 2.520 446 A HA 0.512 4.832 4.320 -0.000 0.000 0.235 446 A C 0.842 178.481 177.584 0.093 0.000 1.065 446 A CA 1.200 53.295 52.037 0.096 0.000 0.764 446 A CB -0.851 18.176 19.000 0.044 0.000 1.002 446 A HN 0.774 nan 8.150 nan 0.000 0.502 447 G N -0.274 108.591 108.800 0.107 0.000 2.356 447 G HA2 0.444 4.404 3.960 -0.000 0.000 0.288 447 G HA3 0.444 4.404 3.960 -0.000 0.000 0.288 447 G C -0.764 174.117 174.900 -0.031 0.000 1.302 447 G CA -0.170 44.908 45.100 -0.036 0.000 0.887 447 G HN 1.000 nan 8.290 nan 0.000 0.521 448 T N 0.872 115.303 114.554 -0.204 0.000 2.771 448 T HA 0.643 4.993 4.350 -0.000 0.000 0.281 448 T C -1.241 173.237 174.700 -0.370 0.000 0.982 448 T CA 0.118 62.052 62.100 -0.276 0.000 0.978 448 T CB 0.810 69.520 68.868 -0.264 0.000 0.930 448 T HN 0.382 nan 8.240 nan 0.000 0.447 449 Y N 0.587 120.710 120.300 -0.294 0.000 2.393 449 Y HA 0.406 4.955 4.550 -0.000 0.000 0.341 449 Y C 0.441 176.201 175.900 -0.233 0.000 0.988 449 Y CA -1.152 56.817 58.100 -0.218 0.000 1.078 449 Y CB 1.020 39.383 38.460 -0.161 0.000 1.203 449 Y HN 0.598 nan 8.280 nan 0.000 0.453 450 c N 2.307 120.875 118.600 -0.053 0.000 2.585 450 c HA 0.118 4.688 4.570 -0.000 0.000 0.406 450 c C 0.435 174.487 174.090 -0.065 0.000 1.312 450 c CA -0.722 55.559 56.329 -0.081 0.000 1.924 450 c CB -0.630 41.827 42.510 -0.089 0.000 2.578 450 c HN 0.759 nan 8.230 nan 0.000 0.580 451 D N 1.840 122.197 120.400 -0.071 0.000 2.382 451 D HA 0.128 4.767 4.640 -0.000 0.000 0.259 451 D C 1.004 177.252 176.300 -0.087 0.000 1.224 451 D CA -0.197 53.758 54.000 -0.075 0.000 0.894 451 D CB 0.896 41.644 40.800 -0.086 0.000 1.127 451 D HN 0.454 nan 8.370 nan 0.000 0.487 452 V N 2.717 122.585 119.914 -0.077 0.000 3.623 452 V HA 0.008 4.128 4.120 -0.000 0.000 0.271 452 V C 1.576 177.620 176.094 -0.082 0.000 1.248 452 V CA 0.246 62.521 62.300 -0.043 0.000 1.156 452 V CB -0.586 31.265 31.823 0.047 0.000 0.870 452 V HN 0.505 nan 8.190 nan 0.000 0.453 453 I N 2.404 122.857 120.570 -0.194 0.000 2.339 453 I HA -0.058 4.112 4.170 -0.000 0.000 0.245 453 I C 2.778 178.767 176.117 -0.214 0.000 1.096 453 I CA 2.011 63.120 61.300 -0.319 0.000 1.408 453 I CB -1.253 36.318 38.000 -0.716 0.000 1.092 453 I HN 0.608 nan 8.210 nan 0.000 0.423 454 S N -0.340 115.255 115.700 -0.176 0.000 2.470 454 S HA 0.274 4.744 4.470 -0.000 0.000 0.225 454 S C 1.068 175.629 174.600 -0.064 0.000 1.006 454 S CA 0.429 58.563 58.200 -0.110 0.000 0.934 454 S CB 0.034 63.175 63.200 -0.098 0.000 0.778 454 S HN 0.455 nan 8.310 nan 0.000 0.517 455 G N -0.286 108.480 108.800 -0.058 0.000 2.664 455 G HA2 0.530 4.490 3.960 -0.000 0.000 0.303 455 G HA3 0.530 4.490 3.960 -0.000 0.000 0.303 455 G C -2.342 172.546 174.900 -0.021 0.000 1.243 455 G CA -0.624 44.458 45.100 -0.031 0.000 0.826 455 G HN 0.189 nan 8.290 nan 0.000 0.498 456 D N -0.191 120.200 120.400 -0.015 0.000 2.661 456 D HA 0.316 4.956 4.640 -0.000 0.000 0.228 456 D C -0.981 175.308 176.300 -0.019 0.000 1.183 456 D CA -0.555 53.442 54.000 -0.005 0.000 0.844 456 D CB 2.965 43.774 40.800 0.015 0.000 1.555 456 D HN 0.415 nan 8.370 nan 0.000 0.453 457 K N 1.781 122.168 120.400 -0.022 0.000 2.258 457 K HA 0.545 4.864 4.320 -0.000 0.000 0.284 457 K C -0.970 175.621 176.600 -0.016 0.000 1.051 457 K CA -0.315 55.953 56.287 -0.032 0.000 0.923 457 K CB 0.722 33.195 32.500 -0.046 0.000 1.046 457 K HN 0.504 nan 8.250 nan 0.000 0.474 458 I N 3.877 124.436 120.570 -0.018 0.000 2.722 458 I HA 0.163 4.333 4.170 -0.000 0.000 0.292 458 I C -1.092 175.017 176.117 -0.014 0.000 1.267 458 I CA -0.700 60.594 61.300 -0.010 0.000 1.036 458 I CB 1.447 39.447 38.000 -0.001 0.000 1.281 458 I HN 0.955 nan 8.210 nan 0.000 0.423 459 N N 4.895 123.588 118.700 -0.012 0.000 2.718 459 N HA -0.173 4.567 4.740 -0.000 0.000 0.268 459 N C 0.613 176.111 175.510 -0.020 0.000 0.965 459 N CA 1.292 54.334 53.050 -0.014 0.000 0.817 459 N CB -1.682 36.800 38.487 -0.009 0.000 0.914 459 N HN 1.434 nan 8.380 nan 0.000 0.558 460 G N -1.751 107.032 108.800 -0.029 0.000 2.159 460 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.256 460 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.256 460 G C -0.088 174.788 174.900 -0.041 0.000 0.977 460 G CA 0.448 45.526 45.100 -0.037 0.000 0.652 460 G HN 0.995 nan 8.290 nan 0.000 0.531 461 N N -1.915 116.763 118.700 -0.037 0.000 2.831 461 N HA 0.681 5.421 4.740 -0.000 0.000 0.276 461 N C -0.603 174.881 175.510 -0.043 0.000 1.416 461 N CA -0.444 52.583 53.050 -0.038 0.000 0.799 461 N CB 1.594 40.066 38.487 -0.024 0.000 1.554 461 N HN 0.178 nan 8.380 nan 0.000 0.541 462 c N 0.130 118.703 118.600 -0.045 0.000 2.493 462 c HA 0.414 4.984 4.570 -0.000 0.000 0.326 462 c C 1.651 175.722 174.090 -0.031 0.000 1.200 462 c CA -0.503 55.798 56.329 -0.047 0.000 1.739 462 c CB 0.990 43.460 42.510 -0.067 0.000 2.300 462 c HN 0.877 nan 8.230 nan 0.000 0.500 463 T N -1.387 113.151 114.554 -0.026 0.000 3.060 463 T HA 0.330 4.679 4.350 -0.000 0.000 0.249 463 T C 0.785 175.473 174.700 -0.020 0.000 1.079 463 T CA 0.651 62.741 62.100 -0.017 0.000 1.013 463 T CB 0.160 69.023 68.868 -0.008 0.000 0.975 463 T HN 0.888 nan 8.240 nan 0.000 0.518 464 G N 0.964 109.745 108.800 -0.031 0.000 3.302 464 G HA2 0.658 4.618 3.960 -0.000 0.000 0.170 464 G HA3 0.658 4.618 3.960 -0.000 0.000 0.170 464 G C -0.742 174.134 174.900 -0.040 0.000 1.119 464 G CA -1.218 43.861 45.100 -0.035 0.000 0.826 464 G HN 0.392 nan 8.290 nan 0.000 0.646 465 I N 1.096 121.636 120.570 -0.050 0.000 2.692 465 I HA 0.184 4.354 4.170 -0.000 0.000 0.284 465 I C 0.153 176.222 176.117 -0.080 0.000 1.159 465 I CA 0.399 61.669 61.300 -0.050 0.000 1.423 465 I CB 0.933 38.902 38.000 -0.052 0.000 1.380 465 I HN 0.136 nan 8.210 nan 0.000 0.580 466 K N 6.173 126.514 120.400 -0.098 0.000 2.221 466 K HA 0.597 4.916 4.320 -0.000 0.000 0.258 466 K C -1.044 175.366 176.600 -0.316 0.000 0.944 466 K CA -0.758 55.386 56.287 -0.238 0.000 0.823 466 K CB 1.959 34.271 32.500 -0.314 0.000 1.113 466 K HN 0.328 nan 8.250 nan 0.000 0.431 467 I N 3.094 123.435 120.570 -0.382 0.000 2.474 467 I HA 0.263 4.433 4.170 -0.000 0.000 0.294 467 I C -0.816 175.050 176.117 -0.419 0.000 1.005 467 I CA -0.827 60.269 61.300 -0.341 0.000 1.113 467 I CB 1.215 39.062 38.000 -0.256 0.000 1.289 467 I HN 0.549 nan 8.210 nan 0.000 0.436 468 Y N 4.646 124.874 120.300 -0.120 0.000 2.402 468 Y HA 0.413 4.963 4.550 -0.000 0.000 0.332 468 Y C 0.172 176.031 175.900 -0.069 0.000 0.960 468 Y CA -0.797 57.270 58.100 -0.055 0.000 1.228 468 Y CB 1.560 39.979 38.460 -0.069 0.000 1.120 468 Y HN 0.161 nan 8.280 nan 0.000 0.491 469 V N 3.526 123.505 119.914 0.108 0.000 2.432 469 V HA 0.284 4.403 4.120 -0.000 0.000 0.275 469 V C 0.329 176.459 176.094 0.061 0.000 1.043 469 V CA -0.452 61.874 62.300 0.043 0.000 0.925 469 V CB 1.166 33.019 31.823 0.051 0.000 0.985 469 V HN 0.791 nan 8.190 nan 0.000 0.466 470 S N 2.752 118.463 115.700 0.018 0.000 2.641 470 S HA 0.113 4.583 4.470 -0.000 0.000 0.261 470 S C 0.980 175.586 174.600 0.010 0.000 1.257 470 S CA -0.516 57.692 58.200 0.014 0.000 0.983 470 S CB 0.610 63.808 63.200 -0.004 0.000 0.990 470 S HN 0.863 nan 8.310 nan 0.000 0.572 471 D N 1.397 121.801 120.400 0.007 0.000 2.221 471 D HA -0.110 4.529 4.640 -0.000 0.000 0.204 471 D C 1.249 177.548 176.300 -0.002 0.000 0.982 471 D CA 1.071 55.074 54.000 0.005 0.000 0.857 471 D CB -0.213 40.588 40.800 0.002 0.000 0.934 471 D HN 0.598 nan 8.370 nan 0.000 0.475 472 D N -1.514 118.881 120.400 -0.008 0.000 2.340 472 D HA 0.111 4.751 4.640 -0.000 0.000 0.220 472 D C 1.519 177.802 176.300 -0.028 0.000 1.039 472 D CA 0.750 54.742 54.000 -0.013 0.000 0.866 472 D CB -0.084 40.709 40.800 -0.011 0.000 0.913 472 D HN 0.193 nan 8.370 nan 0.000 0.523 473 G N 0.085 108.863 108.800 -0.036 0.000 2.175 473 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.244 473 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.244 473 G C 0.138 174.968 174.900 -0.118 0.000 0.982 473 G CA 0.098 45.153 45.100 -0.075 0.000 0.641 473 G HN 0.459 nan 8.290 nan 0.000 0.527 474 K N 0.555 120.907 120.400 -0.080 0.000 2.118 474 K HA 0.748 5.068 4.320 -0.000 0.000 0.267 474 K C 0.105 176.656 176.600 -0.082 0.000 0.991 474 K CA 0.236 56.474 56.287 -0.082 0.000 0.916 474 K CB 1.830 34.306 32.500 -0.041 0.000 1.041 474 K HN 0.722 nan 8.250 nan 0.000 0.455 475 A N 1.637 124.400 122.820 -0.095 0.000 2.572 475 A HA 0.327 4.647 4.320 -0.000 0.000 0.295 475 A C -1.765 175.670 177.584 -0.249 0.000 1.072 475 A CA -0.720 51.201 52.037 -0.193 0.000 0.691 475 A CB 0.999 19.786 19.000 -0.355 0.000 1.291 475 A HN 0.832 nan 8.150 nan 0.000 0.404 476 H N 0.110 118.955 119.070 -0.375 0.000 2.548 476 H HA 0.674 5.230 4.556 -0.000 0.000 0.331 476 H C -1.489 173.467 175.328 -0.619 0.000 1.093 476 H CA 0.177 56.037 56.048 -0.313 0.000 1.367 476 H CB 0.386 30.044 29.762 -0.174 0.000 1.455 476 H HN 0.412 nan 8.280 nan 0.000 0.519 477 F N 2.029 121.569 119.950 -0.684 0.000 2.540 477 F HA 0.371 4.898 4.527 -0.000 0.000 0.317 477 F C -0.115 175.319 175.800 -0.611 0.000 1.104 477 F CA -0.713 56.972 58.000 -0.525 0.000 0.913 477 F CB 2.155 40.828 39.000 -0.546 0.000 1.170 477 F HN 0.406 nan 8.300 nan 0.000 0.450 478 S N 4.327 119.949 115.700 -0.130 0.000 2.756 478 S HA 0.744 5.213 4.470 -0.000 0.000 0.303 478 S C -1.119 173.478 174.600 -0.005 0.000 1.135 478 S CA -0.363 57.811 58.200 -0.043 0.000 1.066 478 S CB 0.177 63.427 63.200 0.083 0.000 1.008 478 S HN 0.515 nan 8.310 nan 0.000 0.482 479 I N 3.455 124.033 120.570 0.013 0.000 2.439 479 I HA 0.323 4.493 4.170 -0.000 0.000 0.285 479 I C 0.289 176.460 176.117 0.090 0.000 1.021 479 I CA -0.613 60.715 61.300 0.046 0.000 1.091 479 I CB 1.997 40.024 38.000 0.046 0.000 1.242 479 I HN 0.526 nan 8.210 nan 0.000 0.439 480 S N 4.488 120.230 115.700 0.070 0.000 2.576 480 S HA 0.058 4.528 4.470 -0.000 0.000 0.276 480 S C 1.499 176.134 174.600 0.057 0.000 1.339 480 S CA -0.516 57.729 58.200 0.074 0.000 1.039 480 S CB 0.535 63.772 63.200 0.061 0.000 0.902 480 S HN 0.772 nan 8.310 nan 0.000 0.516 481 N N 2.602 121.330 118.700 0.046 0.000 2.443 481 N HA -0.116 4.624 4.740 -0.000 0.000 0.184 481 N C 1.083 176.606 175.510 0.023 0.000 1.037 481 N CA 1.193 54.248 53.050 0.009 0.000 0.896 481 N CB -0.496 37.982 38.487 -0.014 0.000 0.959 481 N HN 0.550 nan 8.380 nan 0.000 0.442 482 S N -1.191 114.532 115.700 0.039 0.000 2.572 482 S HA 0.507 4.977 4.470 -0.000 0.000 0.228 482 S C 0.751 175.373 174.600 0.037 0.000 0.963 482 S CA -0.514 57.708 58.200 0.036 0.000 0.939 482 S CB -0.075 63.148 63.200 0.039 0.000 0.804 482 S HN 0.501 nan 8.310 nan 0.000 0.480 483 A N 1.644 124.488 122.820 0.040 0.000 2.531 483 A HA 0.214 4.534 4.320 -0.000 0.000 0.236 483 A C 1.236 178.846 177.584 0.044 0.000 1.062 483 A CA -0.098 51.962 52.037 0.038 0.000 0.760 483 A CB 0.001 19.023 19.000 0.037 0.000 0.995 483 A HN 0.548 nan 8.150 nan 0.000 0.501 484 E N 0.701 120.923 120.200 0.038 0.000 2.077 484 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 484 E C -0.491 176.152 176.600 0.073 0.000 0.989 484 E CA 1.131 57.560 56.400 0.048 0.000 0.800 484 E CB 0.137 29.860 29.700 0.038 0.000 0.746 484 E HN 0.725 nan 8.360 nan 0.000 0.452 485 D N 0.675 121.107 120.400 0.054 0.000 2.446 485 D HA 0.136 4.775 4.640 -0.000 0.000 0.251 485 D C -2.270 174.083 176.300 0.089 0.000 1.137 485 D CA -1.465 52.591 54.000 0.093 0.000 0.890 485 D CB 1.619 42.381 40.800 -0.062 0.000 1.071 485 D HN 0.136 nan 8.370 nan 0.000 0.528 486 P HA 0.158 nan 4.420 nan 0.000 0.220 486 P C -0.882 176.576 177.300 0.262 0.000 1.793 486 P CA -0.316 62.886 63.100 0.171 0.000 0.917 486 P CB -0.747 31.035 31.700 0.137 0.000 1.755 487 F N -1.278 118.603 119.950 -0.115 0.000 2.654 487 F HA 0.688 5.214 4.527 -0.000 0.000 0.308 487 F C -1.600 174.019 175.800 -0.302 0.000 1.108 487 F CA -2.173 55.638 58.000 -0.316 0.000 0.957 487 F CB 0.878 39.526 39.000 -0.588 0.000 1.309 487 F HN -0.295 nan 8.300 nan 0.000 0.446 488 I N 2.057 122.396 120.570 -0.385 0.000 2.582 488 I HA 0.798 4.968 4.170 -0.000 0.000 0.292 488 I C -0.930 174.986 176.117 -0.334 0.000 1.066 488 I CA -1.124 59.979 61.300 -0.328 0.000 1.053 488 I CB 2.166 40.100 38.000 -0.110 0.000 1.241 488 I HN 1.040 nan 8.210 nan 0.000 0.421 489 A N 7.288 129.966 122.820 -0.237 0.000 2.398 489 A HA 0.903 5.222 4.320 -0.000 0.000 0.301 489 A C -0.963 176.647 177.584 0.043 0.000 1.041 489 A CA -0.481 51.472 52.037 -0.140 0.000 0.711 489 A CB 1.389 20.238 19.000 -0.252 0.000 1.240 489 A HN 0.704 nan 8.150 nan 0.000 0.420 490 I N -0.062 120.606 120.570 0.163 0.000 2.828 490 I HA 0.965 5.134 4.170 -0.000 0.000 0.302 490 I C -0.650 175.562 176.117 0.159 0.000 1.101 490 I CA -0.943 60.405 61.300 0.080 0.000 1.031 490 I CB 2.460 40.435 38.000 -0.040 0.000 1.231 490 I HN 0.973 nan 8.210 nan 0.000 0.427 491 H N 2.499 121.649 119.070 0.133 0.000 2.948 491 H HA 0.710 5.266 4.556 -0.000 0.000 0.315 491 H C 0.193 175.612 175.328 0.153 0.000 1.360 491 H CA -0.357 55.699 56.048 0.013 0.000 1.125 491 H CB 1.090 30.725 29.762 -0.211 0.000 1.844 491 H HN 0.651 nan 8.280 nan 0.000 0.529 492 A N -0.003 123.002 122.820 0.308 0.000 1.978 492 A HA -0.162 4.157 4.320 -0.000 0.000 0.220 492 A C 1.379 179.084 177.584 0.202 0.000 1.170 492 A CA 1.887 54.070 52.037 0.242 0.000 0.636 492 A CB -0.750 18.319 19.000 0.115 0.000 0.810 492 A HN 0.775 nan 8.150 nan 0.000 0.448 493 E N -0.239 120.183 120.200 0.370 0.000 2.479 493 E HA 0.006 4.356 4.350 -0.000 0.000 0.193 493 E C 1.354 178.002 176.600 0.080 0.000 1.049 493 E CA 0.539 57.068 56.400 0.216 0.000 0.870 493 E CB 0.092 29.924 29.700 0.220 0.000 0.944 493 E HN 0.717 nan 8.360 nan 0.000 0.492 494 S N 0.350 115.965 115.700 -0.142 0.000 2.540 494 S HA 0.095 4.565 4.470 -0.000 0.000 0.218 494 S C 0.648 175.158 174.600 -0.151 0.000 0.977 494 S CA -0.397 57.675 58.200 -0.213 0.000 0.918 494 S CB 0.070 63.017 63.200 -0.421 0.000 0.806 494 S HN -0.031 nan 8.310 nan 0.000 0.496 495 K N 1.753 122.025 120.400 -0.215 0.000 2.350 495 K HA 0.304 4.624 4.320 -0.000 0.000 0.279 495 K C -0.081 176.322 176.600 -0.329 0.000 1.027 495 K CA -0.396 55.557 56.287 -0.557 0.000 0.969 495 K CB 0.408 32.477 32.500 -0.717 0.000 0.954 495 K HN 0.341 nan 8.250 nan 0.000 0.474 496 L N 0.000 121.028 121.223 -0.325 0.000 2.949 496 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 496 L CA 0.000 54.720 54.840 -0.200 0.000 0.813 496 L CB 0.000 41.959 42.059 -0.167 0.000 0.961 496 L HN 0.000 nan 8.230 nan 0.000 0.502