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 1bd2_1_D DATA FIRST_RESID 1 DATA SEQUENCE QQVKQNSPSL SVQEGRISIL NcDYTNSMFD YFLWYKKYPA EGPTFLISIS DATA SEQUENCE SIKKNADGXX RFTVFLNKSA KHLSLHIVPS QPGDSAVYFc AAMEGAXXXX DATA SEQUENCE XQKLVFGQGT RLTINPNIQN PDPAVYQLRD SKXXXXSVcL FTDFDSQTNV DATA SEQUENCE SQSKDSDVYI TDKTVLDMRX XXFKSNSAVA WSNKSDFAcA NAFNNSIIPE DATA SEQUENCE DTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.068 176.000 0.113 0.000 1.003 1 Q CA 0.000 55.734 55.803 -0.115 0.000 1.022 1 Q CB 0.000 28.705 28.738 -0.054 0.000 1.108 2 Q N 0.839 120.712 119.800 0.123 0.000 2.274 2 Q HA 0.690 5.032 4.340 0.003 0.000 0.260 2 Q C -1.254 174.918 176.000 0.287 0.000 0.974 2 Q CA -0.585 55.327 55.803 0.182 0.000 0.876 2 Q CB 2.033 30.840 28.738 0.115 0.000 1.297 2 Q HN 0.346 nan 8.270 nan 0.000 0.446 3 V N 2.405 122.466 119.914 0.244 0.000 2.376 3 V HA 0.687 4.809 4.120 0.003 0.000 0.287 3 V C -0.448 175.740 176.094 0.156 0.000 1.015 3 V CA -0.738 61.699 62.300 0.229 0.000 0.834 3 V CB 1.012 32.903 31.823 0.114 0.000 1.001 3 V HN 0.734 nan 8.190 nan 0.000 0.428 4 K N 3.468 123.958 120.400 0.150 0.000 2.240 4 K HA 0.667 4.989 4.320 0.003 0.000 0.271 4 K C -0.218 176.444 176.600 0.104 0.000 1.018 4 K CA -0.632 55.725 56.287 0.116 0.000 0.874 4 K CB 1.043 33.605 32.500 0.104 0.000 1.098 4 K HN 0.775 nan 8.250 nan 0.000 0.458 5 Q N 2.607 122.468 119.800 0.102 0.000 2.462 5 Q HA 0.206 4.548 4.340 0.003 0.000 0.247 5 Q C -0.465 175.594 176.000 0.098 0.000 1.044 5 Q CA -0.547 55.320 55.803 0.106 0.000 0.803 5 Q CB 0.762 29.570 28.738 0.117 0.000 1.190 5 Q HN 0.752 nan 8.270 nan 0.000 0.507 6 N N 0.501 119.257 118.700 0.094 0.000 2.294 6 N HA 0.131 4.873 4.740 0.003 0.000 0.248 6 N C -0.435 175.122 175.510 0.077 0.000 1.300 6 N CA 0.076 53.174 53.050 0.079 0.000 0.925 6 N CB 0.591 39.123 38.487 0.075 0.000 1.188 6 N HN 0.433 nan 8.380 nan 0.000 0.512 7 S N 0.282 116.019 115.700 0.063 0.000 3.551 7 S HA -0.057 4.415 4.470 0.003 0.000 0.547 7 S C -2.015 172.619 174.600 0.057 0.000 0.699 7 S CA -0.526 57.708 58.200 0.056 0.000 1.399 7 S CB -0.583 62.652 63.200 0.058 0.000 0.922 7 S HN 0.577 nan 8.310 nan 0.000 0.818 8 P HA -0.014 nan 4.420 nan 0.000 0.219 8 P C 0.650 177.972 177.300 0.036 0.000 1.150 8 P CA 1.182 64.306 63.100 0.041 0.000 0.814 8 P CB 0.191 31.914 31.700 0.038 0.000 0.787 9 S N -1.140 114.584 115.700 0.040 0.000 2.638 9 S HA 0.742 5.214 4.470 0.003 0.000 0.302 9 S C -1.155 173.470 174.600 0.041 0.000 1.096 9 S CA -0.868 57.356 58.200 0.041 0.000 0.953 9 S CB 1.616 64.840 63.200 0.039 0.000 1.107 9 S HN -0.077 nan 8.310 nan 0.000 0.503 10 L N 0.793 122.042 121.223 0.043 0.000 2.751 10 L HA 0.572 4.914 4.340 0.003 0.000 0.261 10 L C -1.412 175.481 176.870 0.038 0.000 0.927 10 L CA 0.186 55.047 54.840 0.035 0.000 0.968 10 L CB 1.797 43.874 42.059 0.030 0.000 1.432 10 L HN 0.855 nan 8.230 nan 0.000 0.439 11 S N 3.096 118.814 115.700 0.030 0.000 2.482 11 S HA 0.946 5.418 4.470 0.003 0.000 0.303 11 S C -0.982 173.627 174.600 0.016 0.000 1.091 11 S CA -0.486 57.732 58.200 0.030 0.000 1.057 11 S CB 1.871 65.092 63.200 0.034 0.000 1.031 11 S HN 0.750 nan 8.310 nan 0.000 0.485 12 V N 0.869 120.790 119.914 0.013 0.000 2.668 12 V HA 0.567 4.689 4.120 0.003 0.000 0.304 12 V C -0.690 175.403 176.094 -0.002 0.000 1.071 12 V CA -1.091 61.208 62.300 -0.001 0.000 0.894 12 V CB 1.576 33.391 31.823 -0.015 0.000 1.008 12 V HN 0.604 nan 8.190 nan 0.000 0.425 13 Q N 2.211 122.007 119.800 -0.006 0.000 2.428 13 Q HA 0.153 4.495 4.340 0.003 0.000 0.276 13 Q C 0.293 176.284 176.000 -0.015 0.000 1.059 13 Q CA 0.553 56.350 55.803 -0.010 0.000 0.923 13 Q CB 0.578 29.309 28.738 -0.012 0.000 1.283 13 Q HN 1.018 nan 8.270 nan 0.000 0.447 14 E N -0.034 120.155 120.200 -0.019 0.000 2.415 14 E HA 0.163 4.515 4.350 0.003 0.000 0.262 14 E C 0.584 177.169 176.600 -0.026 0.000 1.038 14 E CA 0.857 57.244 56.400 -0.022 0.000 0.921 14 E CB 0.061 29.745 29.700 -0.026 0.000 0.950 14 E HN 0.769 nan 8.360 nan 0.000 0.438 15 G N 1.656 110.438 108.800 -0.029 0.000 2.320 15 G HA2 -0.379 3.583 3.960 0.003 0.000 0.242 15 G HA3 -0.379 3.583 3.960 0.003 0.000 0.242 15 G C 0.635 175.514 174.900 -0.035 0.000 1.033 15 G CA 0.598 45.679 45.100 -0.032 0.000 0.620 15 G HN 0.879 nan 8.290 nan 0.000 0.517 16 R N 0.118 120.599 120.500 -0.032 0.000 2.697 16 R HA 0.827 5.169 4.340 0.003 0.000 0.262 16 R C 0.676 176.949 176.300 -0.045 0.000 1.255 16 R CA 0.366 56.446 56.100 -0.034 0.000 1.136 16 R CB 0.019 30.302 30.300 -0.028 0.000 1.169 16 R HN 1.148 nan 8.270 nan 0.000 0.594 17 I N 0.435 120.977 120.570 -0.046 0.000 2.437 17 I HA 0.453 4.625 4.170 0.003 0.000 0.298 17 I C -0.637 175.430 176.117 -0.084 0.000 0.984 17 I CA -0.466 60.797 61.300 -0.061 0.000 1.214 17 I CB 2.068 40.044 38.000 -0.042 0.000 1.365 17 I HN 0.767 nan 8.210 nan 0.000 0.469 18 S N 7.037 122.668 115.700 -0.115 0.000 2.552 18 S HA 0.736 5.208 4.470 0.003 0.000 0.314 18 S C -0.210 174.257 174.600 -0.223 0.000 1.099 18 S CA -0.663 57.454 58.200 -0.139 0.000 1.070 18 S CB 1.414 64.544 63.200 -0.115 0.000 0.998 18 S HN 0.605 nan 8.310 nan 0.000 0.474 19 I N 1.081 121.497 120.570 -0.256 0.000 2.382 19 I HA 0.905 5.077 4.170 0.003 0.000 0.286 19 I C -0.121 175.863 176.117 -0.221 0.000 1.002 19 I CA -1.262 59.810 61.300 -0.380 0.000 1.135 19 I CB 0.420 38.079 38.000 -0.568 0.000 1.288 19 I HN 1.054 nan 8.210 nan 0.000 0.448 20 L N 4.726 125.812 121.223 -0.229 0.000 2.287 20 L HA 0.785 5.127 4.340 0.003 0.000 0.287 20 L C 0.057 176.953 176.870 0.044 0.000 1.022 20 L CA -1.029 53.749 54.840 -0.104 0.000 0.814 20 L CB 0.362 42.297 42.059 -0.206 0.000 1.217 20 L HN 0.869 nan 8.230 nan 0.000 0.420 21 N N 1.423 120.209 118.700 0.143 0.000 2.482 21 N HA 0.772 5.514 4.740 0.003 0.000 0.279 21 N C -1.014 174.602 175.510 0.175 0.000 1.182 21 N CA -0.152 52.981 53.050 0.139 0.000 0.969 21 N CB 2.342 40.927 38.487 0.162 0.000 1.201 21 N HN 0.872 nan 8.380 nan 0.000 0.523 22 c N 0.364 118.942 118.600 -0.035 0.000 3.239 22 c HA 0.442 5.014 4.570 0.003 0.000 0.329 22 c C -1.902 172.174 174.090 -0.024 0.000 1.252 22 c CA -0.527 55.810 56.329 0.014 0.000 1.323 22 c CB 1.436 43.938 42.510 -0.014 0.000 1.663 22 c HN 0.714 nan 8.230 nan 0.000 0.487 23 D N 1.536 121.995 120.400 0.098 0.000 2.581 23 D HA 0.650 5.292 4.640 0.003 0.000 0.232 23 D C -1.365 175.082 176.300 0.245 0.000 1.143 23 D CA 0.161 54.238 54.000 0.127 0.000 0.881 23 D CB 1.943 42.799 40.800 0.094 0.000 1.500 23 D HN 0.708 nan 8.370 nan 0.000 0.458 24 Y N -3.046 117.339 120.300 0.142 0.000 2.677 24 Y HA 0.579 5.131 4.550 0.003 0.000 0.334 24 Y C 0.863 176.848 175.900 0.142 0.000 1.154 24 Y CA -0.755 57.467 58.100 0.204 0.000 1.070 24 Y CB 0.797 39.484 38.460 0.378 0.000 1.294 24 Y HN 0.349 nan 8.280 nan 0.000 0.475 25 T N -1.962 112.781 114.554 0.315 0.000 3.348 25 T HA 0.113 4.465 4.350 0.003 0.000 0.233 25 T C 0.339 175.073 174.700 0.058 0.000 0.960 25 T CA 0.416 62.579 62.100 0.104 0.000 1.343 25 T CB -0.939 67.952 68.868 0.039 0.000 1.068 25 T HN 0.809 nan 8.240 nan 0.000 0.410 26 N N 1.813 120.427 118.700 -0.143 0.000 2.412 26 N HA 0.063 4.805 4.740 0.003 0.000 0.254 26 N C 0.541 176.013 175.510 -0.064 0.000 1.232 26 N CA 0.267 53.184 53.050 -0.221 0.000 0.880 26 N CB 1.067 39.292 38.487 -0.436 0.000 1.076 26 N HN 0.280 nan 8.380 nan 0.000 0.458 27 S N 1.568 117.277 115.700 0.015 0.000 2.607 27 S HA 0.083 4.555 4.470 0.003 0.000 0.224 27 S C 1.356 176.008 174.600 0.085 0.000 0.969 27 S CA 0.008 58.276 58.200 0.114 0.000 0.927 27 S CB -0.365 62.879 63.200 0.074 0.000 0.772 27 S HN 0.658 nan 8.310 nan 0.000 0.533 28 M N 0.421 120.005 119.600 -0.026 0.000 2.561 28 M HA 0.198 4.680 4.480 0.003 0.000 0.238 28 M C -0.858 175.467 176.300 0.042 0.000 1.131 28 M CA 0.250 55.536 55.300 -0.023 0.000 1.046 28 M CB 0.151 32.700 32.600 -0.084 0.000 1.532 28 M HN 0.088 nan 8.290 nan 0.000 0.497 29 F N 1.265 121.205 119.950 -0.017 0.000 2.472 29 F HA 0.101 4.630 4.527 0.003 0.000 0.364 29 F C 0.968 176.616 175.800 -0.253 0.000 1.090 29 F CA -0.819 57.053 58.000 -0.215 0.000 1.188 29 F CB 0.391 39.185 39.000 -0.344 0.000 1.105 29 F HN 0.213 nan 8.300 nan 0.000 0.536 30 D N 1.088 121.414 120.400 -0.124 0.000 2.449 30 D HA 0.010 4.652 4.640 0.003 0.000 0.210 30 D C -0.456 175.724 176.300 -0.199 0.000 1.094 30 D CA 0.307 54.246 54.000 -0.102 0.000 0.846 30 D CB 0.000 40.786 40.800 -0.024 0.000 1.003 30 D HN 0.207 nan 8.370 nan 0.000 0.504 31 Y N 0.311 120.173 120.300 -0.730 0.000 2.492 31 Y HA 0.546 5.098 4.550 0.003 0.000 0.346 31 Y C -2.008 173.263 175.900 -1.047 0.000 0.997 31 Y CA -2.697 55.042 58.100 -0.601 0.000 1.025 31 Y CB 1.202 39.464 38.460 -0.330 0.000 1.263 31 Y HN -0.253 nan 8.280 nan 0.000 0.454 32 F N 6.074 125.915 119.950 -0.182 0.000 2.540 32 F HA 0.791 5.320 4.527 0.003 0.000 0.317 32 F C -0.624 174.925 175.800 -0.418 0.000 1.104 32 F CA -0.862 56.927 58.000 -0.352 0.000 0.913 32 F CB 1.771 40.659 39.000 -0.187 0.000 1.170 32 F HN 0.412 nan 8.300 nan 0.000 0.450 33 L N -1.182 119.879 121.223 -0.270 0.000 2.600 33 L HA 0.756 5.098 4.340 0.003 0.000 0.257 33 L C -2.224 174.576 176.870 -0.118 0.000 1.048 33 L CA -1.010 53.754 54.840 -0.127 0.000 0.869 33 L CB 2.326 44.294 42.059 -0.151 0.000 1.482 33 L HN 0.629 nan 8.230 nan 0.000 0.408 34 W N -0.260 121.022 121.300 -0.030 0.000 2.819 34 W HA 0.706 5.368 4.660 0.004 0.000 0.337 34 W C -1.289 175.218 176.519 -0.020 0.000 1.077 34 W CA -0.180 57.185 57.345 0.034 0.000 1.226 34 W CB 1.922 31.353 29.460 -0.047 0.000 1.419 34 W HN 0.266 nan 8.180 nan 0.000 0.502 35 Y N 1.902 122.430 120.300 0.380 0.000 2.446 35 Y HA 0.423 4.975 4.550 0.004 0.000 0.345 35 Y C -0.005 176.091 175.900 0.328 0.000 0.984 35 Y CA -1.374 56.912 58.100 0.310 0.000 1.058 35 Y CB 2.190 40.888 38.460 0.396 0.000 1.220 35 Y HN 0.195 nan 8.280 nan 0.000 0.455 36 K N 3.721 124.252 120.400 0.218 0.000 2.292 36 K HA 0.448 4.770 4.320 0.003 0.000 0.257 36 K C -1.354 175.173 176.600 -0.123 0.000 0.940 36 K CA -0.829 55.397 56.287 -0.101 0.000 0.811 36 K CB 1.145 33.489 32.500 -0.259 0.000 1.120 36 K HN 0.664 nan 8.250 nan 0.000 0.428 37 K N 4.323 124.617 120.400 -0.177 0.000 2.413 37 K HA 0.215 4.537 4.320 0.003 0.000 0.257 37 K C -1.458 175.092 176.600 -0.084 0.000 0.946 37 K CA -0.670 55.596 56.287 -0.033 0.000 0.823 37 K CB 0.721 33.383 32.500 0.270 0.000 1.109 37 K HN 0.409 nan 8.250 nan 0.000 0.427 38 Y N 2.912 123.209 120.300 -0.006 0.000 2.354 38 Y HA 0.314 4.866 4.550 0.003 0.000 0.322 38 Y C -1.939 173.962 175.900 0.003 0.000 1.253 38 Y CA -2.467 55.622 58.100 -0.019 0.000 1.272 38 Y CB 0.571 39.026 38.460 -0.009 0.000 1.255 38 Y HN 0.551 nan 8.280 nan 0.000 0.500 39 P HA 0.181 nan 4.420 nan 0.000 0.268 39 P C -0.282 177.065 177.300 0.077 0.000 1.204 39 P CA 1.152 64.311 63.100 0.097 0.000 0.768 39 P CB 0.610 32.345 31.700 0.059 0.000 0.842 40 A N 1.396 124.252 122.820 0.059 0.000 2.861 40 A HA -0.250 4.072 4.320 0.003 0.000 0.261 40 A C 0.219 177.832 177.584 0.049 0.000 1.351 40 A CA 1.344 53.407 52.037 0.043 0.000 0.904 40 A CB -2.484 16.533 19.000 0.029 0.000 1.076 40 A HN 0.618 nan 8.150 nan 0.000 0.729 41 E N -1.515 118.727 120.200 0.069 0.000 2.433 41 E HA 0.569 4.921 4.350 0.003 0.000 0.273 41 E C 0.440 177.071 176.600 0.052 0.000 0.950 41 E CA -0.601 55.842 56.400 0.071 0.000 0.796 41 E CB 1.495 31.267 29.700 0.120 0.000 1.330 41 E HN 0.673 nan 8.360 nan 0.000 0.455 42 G N 1.019 109.842 108.800 0.038 0.000 2.507 42 G HA2 0.416 4.378 3.960 0.003 0.000 0.271 42 G HA3 0.416 4.378 3.960 0.003 0.000 0.271 42 G C -2.446 172.474 174.900 0.033 0.000 1.189 42 G CA -1.042 44.062 45.100 0.007 0.000 0.859 42 G HN 0.168 nan 8.290 nan 0.000 0.542 43 P HA 0.212 nan 4.420 nan 0.000 0.268 43 P C -0.187 177.288 177.300 0.292 0.000 1.204 43 P CA 0.287 63.456 63.100 0.115 0.000 0.768 43 P CB 0.861 32.510 31.700 -0.086 0.000 0.842 44 T N 3.278 117.996 114.554 0.274 0.000 2.823 44 T HA 0.333 4.685 4.350 0.003 0.000 0.279 44 T C -0.307 174.364 174.700 -0.050 0.000 0.998 44 T CA -0.340 61.853 62.100 0.154 0.000 0.994 44 T CB 0.322 69.183 68.868 -0.013 0.000 0.960 44 T HN 0.154 nan 8.240 nan 0.000 0.448 45 F N 4.157 123.847 119.950 -0.434 0.000 2.578 45 F HA 0.204 4.733 4.527 0.003 0.000 0.376 45 F C 0.757 176.278 175.800 -0.465 0.000 1.085 45 F CA -0.688 56.769 58.000 -0.904 0.000 1.260 45 F CB 0.353 39.030 39.000 -0.538 0.000 1.095 45 F HN 0.419 nan 8.300 nan 0.000 0.573 46 L N 7.151 127.671 121.223 -1.172 0.000 2.547 46 L HA 0.502 4.844 4.340 0.003 0.000 0.218 46 L C -0.272 175.962 176.870 -1.060 0.000 1.048 46 L CA 0.574 54.870 54.840 -0.906 0.000 0.859 46 L CB 0.282 42.046 42.059 -0.492 0.000 1.128 46 L HN 0.697 nan 8.230 nan 0.000 0.483 47 I N -0.568 119.295 120.570 -1.179 0.000 2.614 47 I HA 0.121 4.293 4.170 0.003 0.000 0.300 47 I C -1.280 174.745 176.117 -0.152 0.000 1.825 47 I CA -0.227 60.712 61.300 -0.602 0.000 0.951 47 I CB 2.053 39.865 38.000 -0.313 0.000 1.487 47 I HN 0.161 nan 8.210 nan 0.000 0.581 48 S N 6.332 122.114 115.700 0.135 0.000 2.745 48 S HA 0.884 5.356 4.470 0.003 0.000 0.306 48 S C -0.929 173.806 174.600 0.224 0.000 1.137 48 S CA -0.732 57.593 58.200 0.210 0.000 0.900 48 S CB 2.396 65.774 63.200 0.297 0.000 1.176 48 S HN 0.729 nan 8.310 nan 0.000 0.520 49 I N 0.535 121.282 120.570 0.295 0.000 2.685 49 I HA 0.364 4.536 4.170 0.003 0.000 0.289 49 I C -0.753 175.634 176.117 0.449 0.000 1.292 49 I CA -0.121 61.360 61.300 0.302 0.000 1.050 49 I CB 2.151 40.279 38.000 0.214 0.000 1.301 49 I HN 0.767 nan 8.210 nan 0.000 0.425 50 S N 2.776 118.675 115.700 0.331 0.000 2.585 50 S HA 0.098 4.570 4.470 0.003 0.000 0.273 50 S C 1.358 176.146 174.600 0.313 0.000 1.339 50 S CA 0.244 58.610 58.200 0.277 0.000 1.028 50 S CB 1.412 64.684 63.200 0.121 0.000 0.906 50 S HN 0.802 nan 8.310 nan 0.000 0.528 51 S N 2.667 118.564 115.700 0.328 0.000 2.440 51 S HA -0.187 4.285 4.470 0.003 0.000 0.240 51 S C 1.530 176.260 174.600 0.217 0.000 1.014 51 S CA 1.638 60.061 58.200 0.372 0.000 0.980 51 S CB -0.837 62.551 63.200 0.313 0.000 0.775 51 S HN 0.802 nan 8.310 nan 0.000 0.499 52 I N -2.159 118.501 120.570 0.152 0.000 3.462 52 I HA 0.372 4.544 4.170 0.003 0.000 0.290 52 I C 1.415 177.588 176.117 0.093 0.000 1.236 52 I CA 0.082 61.446 61.300 0.107 0.000 1.418 52 I CB -0.692 37.355 38.000 0.078 0.000 1.102 52 I HN 0.320 nan 8.210 nan 0.000 0.441 53 K N 2.409 122.869 120.400 0.100 0.000 2.829 53 K HA 0.333 4.655 4.320 0.003 0.000 0.302 53 K C 0.622 177.275 176.600 0.087 0.000 1.028 53 K CA 0.192 56.529 56.287 0.084 0.000 1.054 53 K CB -0.499 32.048 32.500 0.080 0.000 1.279 53 K HN 0.271 nan 8.250 nan 0.000 0.485 54 K N 0.408 120.848 120.400 0.067 0.000 2.455 54 K HA 0.106 4.428 4.320 0.003 0.000 0.269 54 K C 0.158 176.682 176.600 -0.126 0.000 0.972 54 K CA 0.149 56.377 56.287 -0.100 0.000 0.938 54 K CB -0.297 32.182 32.500 -0.036 0.000 0.931 54 K HN 0.838 nan 8.250 nan 0.000 0.507 55 N N -1.110 117.444 118.700 -0.243 0.000 2.367 55 N HA 0.503 5.245 4.740 0.003 0.000 0.278 55 N C -2.132 173.274 175.510 -0.173 0.000 1.117 55 N CA -0.391 52.582 53.050 -0.128 0.000 0.867 55 N CB 2.036 40.502 38.487 -0.035 0.000 1.649 55 N HN 0.812 nan 8.380 nan 0.000 0.479 56 A N 1.986 124.749 122.820 -0.096 0.000 2.437 56 A HA 0.344 4.666 4.320 0.003 0.000 0.293 56 A C -1.878 175.696 177.584 -0.016 0.000 1.038 56 A CA -0.606 51.384 52.037 -0.078 0.000 0.708 56 A CB 1.607 20.544 19.000 -0.104 0.000 1.251 56 A HN 0.619 nan 8.150 nan 0.000 0.409 57 D N 2.407 122.822 120.400 0.026 0.000 2.440 57 D HA 0.516 5.158 4.640 0.003 0.000 0.239 57 D C 1.010 177.371 176.300 0.102 0.000 1.084 57 D CA 1.152 55.187 54.000 0.057 0.000 0.843 57 D CB 1.183 42.015 40.800 0.053 0.000 1.097 57 D HN 1.183 nan 8.370 nan 0.000 0.531 62 F N 1.165 121.046 119.950 -0.114 0.000 2.420 62 F HA 0.493 5.022 4.527 0.003 0.000 0.342 62 F C 0.040 175.724 175.800 -0.193 0.000 1.113 62 F CA -0.282 57.616 58.000 -0.170 0.000 1.059 62 F CB 2.100 40.978 39.000 -0.203 0.000 1.128 62 F HN -0.294 nan 8.300 nan 0.000 0.475 63 T N 2.816 117.312 114.554 -0.096 0.000 2.879 63 T HA 0.565 4.917 4.350 0.003 0.000 0.290 63 T C -0.759 173.648 174.700 -0.489 0.000 0.993 63 T CA -0.686 61.220 62.100 -0.323 0.000 0.975 63 T CB 1.513 70.161 68.868 -0.366 0.000 0.981 63 T HN 0.238 nan 8.240 nan 0.000 0.439 64 V N 3.485 123.084 119.914 -0.526 0.000 2.483 64 V HA 0.643 4.765 4.120 0.003 0.000 0.295 64 V C -0.954 174.798 176.094 -0.571 0.000 1.035 64 V CA -0.843 61.245 62.300 -0.354 0.000 0.896 64 V CB 0.994 32.790 31.823 -0.046 0.000 0.986 64 V HN 0.795 nan 8.190 nan 0.000 0.447 65 F N 4.460 124.474 119.950 0.106 0.000 2.477 65 F HA 0.663 5.192 4.527 0.003 0.000 0.335 65 F C -0.341 175.543 175.800 0.139 0.000 1.130 65 F CA -0.655 57.402 58.000 0.095 0.000 0.948 65 F CB 1.749 40.795 39.000 0.078 0.000 1.154 65 F HN 0.296 nan 8.300 nan 0.000 0.439 66 L N 3.284 124.651 121.223 0.239 0.000 2.331 66 L HA 0.612 4.954 4.340 0.003 0.000 0.275 66 L C -0.817 176.142 176.870 0.148 0.000 1.022 66 L CA -0.567 54.346 54.840 0.123 0.000 0.812 66 L CB 1.742 43.794 42.059 -0.013 0.000 1.257 66 L HN 0.683 nan 8.230 nan 0.000 0.435 67 N N 1.474 120.250 118.700 0.126 0.000 2.751 67 N HA 0.215 4.957 4.740 0.003 0.000 0.234 67 N C -0.015 175.534 175.510 0.064 0.000 1.403 67 N CA -0.206 52.902 53.050 0.096 0.000 0.747 67 N CB 0.421 38.967 38.487 0.098 0.000 1.326 67 N HN 0.625 nan 8.380 nan 0.000 0.532 68 K N -0.379 120.056 120.400 0.058 0.000 2.173 68 K HA -0.146 4.176 4.320 0.003 0.000 0.207 68 K C 1.449 178.069 176.600 0.034 0.000 1.046 68 K CA 1.274 57.609 56.287 0.080 0.000 0.929 68 K CB -0.042 32.528 32.500 0.117 0.000 0.720 68 K HN 0.270 nan 8.250 nan 0.000 0.453 69 S N 0.386 116.099 115.700 0.023 0.000 2.383 69 S HA -0.137 4.335 4.470 0.003 0.000 0.229 69 S C 1.860 176.442 174.600 -0.029 0.000 1.030 69 S CA 1.413 59.615 58.200 0.002 0.000 1.002 69 S CB -0.099 63.102 63.200 0.001 0.000 0.829 69 S HN 0.501 nan 8.310 nan 0.000 0.467 70 A N -0.251 122.545 122.820 -0.040 0.000 2.308 70 A HA 0.514 4.836 4.320 0.003 0.000 0.217 70 A C 0.958 178.469 177.584 -0.123 0.000 1.216 70 A CA 1.112 53.111 52.037 -0.064 0.000 0.864 70 A CB -0.684 18.277 19.000 -0.065 0.000 0.902 70 A HN 0.757 nan 8.150 nan 0.000 0.499 71 K N 0.690 120.961 120.400 -0.214 0.000 3.419 71 K HA -0.214 4.108 4.320 0.003 0.000 0.272 71 K C -0.223 176.115 176.600 -0.438 0.000 0.973 71 K CA 1.539 57.390 56.287 -0.727 0.000 0.749 71 K CB -3.143 28.798 32.500 -0.932 0.000 1.403 71 K HN 1.392 nan 8.250 nan 0.000 0.456 72 H N -0.749 118.245 119.070 -0.127 0.000 2.782 72 H HA 0.778 5.336 4.556 0.003 0.000 0.347 72 H C -1.408 174.015 175.328 0.159 0.000 1.038 72 H CA -1.201 54.877 56.048 0.051 0.000 1.255 72 H CB 1.597 31.377 29.762 0.031 0.000 1.623 72 H HN 0.468 nan 8.280 nan 0.000 0.525 73 L N 3.242 124.431 121.223 -0.055 0.000 2.333 73 L HA 0.615 4.957 4.340 0.003 0.000 0.269 73 L C -0.599 176.325 176.870 0.090 0.000 1.010 73 L CA -0.189 54.711 54.840 0.101 0.000 0.818 73 L CB 1.998 44.140 42.059 0.138 0.000 1.306 73 L HN 0.663 nan 8.230 nan 0.000 0.430 74 S N 2.296 118.229 115.700 0.389 0.000 2.607 74 S HA 0.827 5.299 4.470 0.003 0.000 0.273 74 S C -2.076 172.669 174.600 0.242 0.000 1.148 74 S CA -0.519 57.918 58.200 0.394 0.000 0.833 74 S CB 1.394 64.876 63.200 0.469 0.000 1.130 74 S HN 0.664 nan 8.310 nan 0.000 0.470 75 L N 3.132 124.302 121.223 -0.088 0.000 2.439 75 L HA 0.572 4.914 4.340 0.003 0.000 0.270 75 L C -1.494 175.329 176.870 -0.079 0.000 0.972 75 L CA -0.069 54.548 54.840 -0.372 0.000 0.836 75 L CB 1.645 42.938 42.059 -1.277 0.000 1.255 75 L HN 0.858 nan 8.230 nan 0.000 0.404 76 H N 6.314 125.319 119.070 -0.109 0.000 2.511 76 H HA 0.503 5.061 4.556 0.003 0.000 0.328 76 H C -0.794 174.441 175.328 -0.154 0.000 1.044 76 H CA -0.683 55.333 56.048 -0.054 0.000 1.212 76 H CB 1.928 31.768 29.762 0.131 0.000 1.428 76 H HN 0.472 nan 8.280 nan 0.000 0.483 77 I N 4.736 125.233 120.570 -0.122 0.000 2.330 77 I HA 0.213 4.385 4.170 0.003 0.000 0.286 77 I C -0.585 175.414 176.117 -0.196 0.000 1.025 77 I CA -0.648 60.495 61.300 -0.261 0.000 1.197 77 I CB 1.168 39.016 38.000 -0.253 0.000 1.358 77 I HN 0.195 nan 8.210 nan 0.000 0.467 78 V N 7.692 127.477 119.914 -0.216 0.000 2.612 78 V HA 0.430 4.552 4.120 0.003 0.000 0.301 78 V C -2.476 173.511 176.094 -0.178 0.000 1.059 78 V CA -1.328 60.888 62.300 -0.140 0.000 0.886 78 V CB 2.134 33.919 31.823 -0.063 0.000 1.007 78 V HN 0.538 nan 8.190 nan 0.000 0.426 79 P HA 0.360 nan 4.420 nan 0.000 0.292 79 P C -0.381 176.848 177.300 -0.119 0.000 1.283 79 P CA -0.325 62.711 63.100 -0.107 0.000 0.835 79 P CB 1.749 33.403 31.700 -0.076 0.000 1.017 80 S N 2.579 118.224 115.700 -0.092 0.000 2.528 80 S HA 0.264 4.736 4.470 0.003 0.000 0.277 80 S C 0.032 174.613 174.600 -0.032 0.000 1.297 80 S CA -0.567 57.593 58.200 -0.068 0.000 1.052 80 S CB 0.469 63.639 63.200 -0.050 0.000 0.917 80 S HN 0.417 nan 8.310 nan 0.000 0.492 81 Q N 2.147 121.943 119.800 -0.006 0.000 2.257 81 Q HA 0.341 4.683 4.340 0.003 0.000 0.262 81 Q C -2.079 173.946 176.000 0.041 0.000 0.997 81 Q CA -2.518 53.292 55.803 0.012 0.000 0.873 81 Q CB 1.129 29.879 28.738 0.020 0.000 1.312 81 Q HN 0.348 nan 8.270 nan 0.000 0.450 82 P HA -0.144 nan 4.420 nan 0.000 0.221 82 P C 0.999 178.336 177.300 0.062 0.000 1.145 82 P CA 1.231 64.351 63.100 0.033 0.000 0.795 82 P CB 0.117 31.817 31.700 0.001 0.000 0.775 83 G N -0.564 108.281 108.800 0.076 0.000 2.509 83 G HA2 -0.191 3.771 3.960 0.003 0.000 0.218 83 G HA3 -0.191 3.771 3.960 0.003 0.000 0.218 83 G C 1.141 176.182 174.900 0.235 0.000 1.124 83 G CA 0.399 45.567 45.100 0.113 0.000 0.776 83 G HN 0.186 nan 8.290 nan 0.000 0.547 84 D N 0.569 121.103 120.400 0.222 0.000 2.348 84 D HA 0.020 4.662 4.640 0.003 0.000 0.216 84 D C 1.144 177.639 176.300 0.324 0.000 0.970 84 D CA 0.239 54.427 54.000 0.313 0.000 0.889 84 D CB 0.051 41.008 40.800 0.263 0.000 0.912 84 D HN 0.095 nan 8.370 nan 0.000 0.524 85 S N 0.429 116.266 115.700 0.229 0.000 2.544 85 S HA 0.397 4.869 4.470 0.003 0.000 0.290 85 S C 0.323 175.027 174.600 0.174 0.000 1.276 85 S CA -0.057 58.250 58.200 0.178 0.000 1.075 85 S CB 0.905 64.173 63.200 0.113 0.000 0.849 85 S HN 0.362 nan 8.310 nan 0.000 0.494 86 A N 3.050 125.886 122.820 0.027 0.000 2.452 86 A HA 0.533 4.855 4.320 0.003 0.000 0.294 86 A C -1.446 175.948 177.584 -0.317 0.000 1.010 86 A CA -0.755 51.185 52.037 -0.161 0.000 0.613 86 A CB 0.518 19.245 19.000 -0.456 0.000 1.363 86 A HN 0.534 nan 8.150 nan 0.000 0.463 87 V N 1.136 120.845 119.914 -0.341 0.000 2.383 87 V HA 0.461 4.583 4.120 0.003 0.000 0.275 87 V C -1.188 174.597 176.094 -0.515 0.000 1.036 87 V CA -0.069 62.016 62.300 -0.358 0.000 0.889 87 V CB 0.653 32.247 31.823 -0.381 0.000 0.985 87 V HN 0.642 nan 8.190 nan 0.000 0.459 88 Y N 4.647 124.835 120.300 -0.187 0.000 2.335 88 Y HA 0.555 5.107 4.550 0.003 0.000 0.339 88 Y C -0.200 175.717 175.900 0.028 0.000 0.987 88 Y CA -0.593 57.516 58.100 0.016 0.000 1.140 88 Y CB 1.081 39.605 38.460 0.107 0.000 1.173 88 Y HN 0.505 nan 8.280 nan 0.000 0.486 89 F N 2.636 122.853 119.950 0.446 0.000 2.404 89 F HA 0.354 4.882 4.527 0.002 0.000 0.354 89 F C 0.251 176.168 175.800 0.195 0.000 1.122 89 F CA -0.942 57.254 58.000 0.328 0.000 1.080 89 F CB 0.804 39.993 39.000 0.316 0.000 1.131 89 F HN 0.444 nan 8.300 nan 0.000 0.471 90 c N 4.489 123.034 118.600 -0.092 0.000 2.435 90 c HA 0.890 5.462 4.570 0.003 0.000 0.375 90 c C 0.120 173.944 174.090 -0.442 0.000 1.281 90 c CA -0.169 55.588 56.329 -0.953 0.000 1.963 90 c CB -1.329 40.381 42.510 -1.333 0.000 2.490 90 c HN 0.934 nan 8.230 nan 0.000 0.557 91 A N 4.309 126.809 122.820 -0.534 0.000 2.532 91 A HA 1.014 5.336 4.320 0.003 0.000 0.290 91 A C -0.790 176.407 177.584 -0.646 0.000 1.143 91 A CA -0.072 51.610 52.037 -0.592 0.000 0.728 91 A CB 1.505 20.014 19.000 -0.818 0.000 1.317 91 A HN 2.185 nan 8.150 nan 0.000 0.414 92 A N 0.787 123.085 122.820 -0.870 0.000 2.547 92 A HA 0.706 5.028 4.320 0.003 0.000 0.297 92 A C -0.723 176.155 177.584 -1.176 0.000 1.056 92 A CA -0.497 50.838 52.037 -1.170 0.000 0.688 92 A CB 1.016 19.012 19.000 -1.674 0.000 1.282 92 A HN 0.811 nan 8.150 nan 0.000 0.400 93 M N 0.996 120.092 119.600 -0.840 0.000 2.537 93 M HA 0.495 4.977 4.480 0.003 0.000 0.324 93 M C -0.065 176.120 176.300 -0.192 0.000 1.187 93 M CA -0.297 54.736 55.300 -0.445 0.000 0.993 93 M CB 1.798 34.263 32.600 -0.225 0.000 1.666 93 M HN 0.845 nan 8.290 nan 0.000 0.461 94 E N 1.296 121.507 120.200 0.019 0.000 2.969 94 E HA 0.481 4.833 4.350 0.003 0.000 0.213 94 E C -0.222 176.395 176.600 0.028 0.000 1.107 94 E CA -0.164 56.317 56.400 0.135 0.000 1.007 94 E CB 0.298 30.120 29.700 0.203 0.000 1.326 94 E HN 0.924 nan 8.360 nan 0.000 0.432 95 G N 1.167 109.963 108.800 -0.007 0.000 2.631 95 G HA2 0.007 3.969 3.960 0.003 0.000 0.504 95 G HA3 0.007 3.969 3.960 0.003 0.000 0.504 95 G C -0.335 174.546 174.900 -0.032 0.000 1.306 95 G CA -0.542 44.545 45.100 -0.021 0.000 0.897 95 G HN 0.637 nan 8.290 nan 0.000 0.520 103 K N 1.275 121.650 120.400 -0.043 0.000 2.581 103 K HA 0.449 4.771 4.320 0.003 0.000 0.249 103 K C -1.986 174.546 176.600 -0.114 0.000 0.966 103 K CA -0.611 55.648 56.287 -0.046 0.000 0.811 103 K CB 1.644 34.141 32.500 -0.005 0.000 1.223 103 K HN -0.089 nan 8.250 nan 0.000 0.438 104 L N 5.014 126.143 121.223 -0.156 0.000 2.346 104 L HA 0.615 4.957 4.340 0.003 0.000 0.276 104 L C -1.312 175.357 176.870 -0.335 0.000 1.006 104 L CA -0.851 53.782 54.840 -0.346 0.000 0.817 104 L CB 1.946 43.770 42.059 -0.393 0.000 1.272 104 L HN 0.523 nan 8.230 nan 0.000 0.421 105 V N 5.080 124.692 119.914 -0.504 0.000 2.443 105 V HA 0.416 4.538 4.120 0.003 0.000 0.293 105 V C -0.259 175.585 176.094 -0.417 0.000 1.021 105 V CA -0.587 61.545 62.300 -0.281 0.000 0.848 105 V CB 1.502 33.297 31.823 -0.047 0.000 0.998 105 V HN 0.484 nan 8.190 nan 0.000 0.424 106 F N 2.065 121.924 119.950 -0.152 0.000 2.380 106 F HA 0.823 5.352 4.527 0.003 0.000 0.319 106 F C 1.191 176.979 175.800 -0.021 0.000 1.113 106 F CA 0.035 57.957 58.000 -0.129 0.000 1.056 106 F CB 1.078 39.951 39.000 -0.211 0.000 1.289 106 F HN 0.564 nan 8.300 nan 0.000 0.515 107 G N -0.574 108.389 108.800 0.272 0.000 2.795 107 G HA2 0.317 4.279 3.960 0.003 0.000 0.267 107 G HA3 0.317 4.279 3.960 0.003 0.000 0.267 107 G C -0.011 175.063 174.900 0.291 0.000 1.362 107 G CA -0.473 44.754 45.100 0.212 0.000 1.048 107 G HN 0.443 nan 8.290 nan 0.000 0.547 108 Q N -0.385 119.540 119.800 0.209 0.000 2.297 108 Q HA 0.192 4.534 4.340 0.003 0.000 0.204 108 Q C 1.278 177.385 176.000 0.179 0.000 0.962 108 Q CA 0.811 56.729 55.803 0.192 0.000 0.879 108 Q CB -0.668 28.142 28.738 0.120 0.000 0.947 108 Q HN 1.494 nan 8.270 nan 0.000 0.462 109 G N 0.356 109.221 108.800 0.109 0.000 2.712 109 G HA2 -0.139 3.823 3.960 0.003 0.000 0.686 109 G HA3 -0.139 3.823 3.960 0.003 0.000 0.686 109 G C -0.818 174.010 174.900 -0.121 0.000 1.321 109 G CA -0.223 44.726 45.100 -0.252 0.000 0.813 109 G HN 0.150 nan 8.290 nan 0.000 0.599 110 T N 1.572 116.060 114.554 -0.110 0.000 2.928 110 T HA 0.544 4.896 4.350 0.003 0.000 0.296 110 T C 0.278 174.981 174.700 0.006 0.000 1.000 110 T CA -0.775 61.329 62.100 0.006 0.000 0.989 110 T CB 1.268 70.197 68.868 0.102 0.000 1.005 110 T HN 0.693 nan 8.240 nan 0.000 0.442 111 R N 2.121 122.623 120.500 0.003 0.000 2.296 111 R HA 0.370 4.712 4.340 0.003 0.000 0.323 111 R C -0.595 175.753 176.300 0.080 0.000 1.067 111 R CA -0.709 55.402 56.100 0.017 0.000 0.946 111 R CB 0.365 30.675 30.300 0.016 0.000 0.991 111 R HN 0.291 nan 8.270 nan 0.000 0.448 112 L N 2.804 124.112 121.223 0.141 0.000 2.275 112 L HA 0.306 4.648 4.340 0.003 0.000 0.288 112 L C -0.531 176.418 176.870 0.132 0.000 1.046 112 L CA 0.345 55.292 54.840 0.178 0.000 0.805 112 L CB 1.970 44.241 42.059 0.353 0.000 1.193 112 L HN 0.482 nan 8.230 nan 0.000 0.426 113 T N 6.377 120.988 114.554 0.094 0.000 2.912 113 T HA 0.539 4.891 4.350 0.003 0.000 0.326 113 T C 0.128 174.865 174.700 0.062 0.000 1.080 113 T CA -0.054 62.091 62.100 0.075 0.000 1.000 113 T CB 0.474 69.378 68.868 0.060 0.000 1.008 113 T HN 0.587 nan 8.240 nan 0.000 0.473 114 I N 2.993 123.603 120.570 0.067 0.000 2.308 114 I HA 0.507 4.679 4.170 0.003 0.000 0.293 114 I C 0.197 176.328 176.117 0.023 0.000 1.078 114 I CA -1.162 60.165 61.300 0.044 0.000 1.292 114 I CB -0.345 37.688 38.000 0.056 0.000 1.423 114 I HN 0.542 nan 8.210 nan 0.000 0.493 115 N N 7.485 126.192 118.700 0.011 0.000 2.458 115 N HA 0.452 5.194 4.740 0.003 0.000 0.270 115 N C -2.793 172.702 175.510 -0.025 0.000 1.102 115 N CA -1.854 51.193 53.050 -0.005 0.000 0.967 115 N CB 0.804 39.292 38.487 0.002 0.000 1.078 115 N HN 0.502 nan 8.380 nan 0.000 0.471 116 P HA 0.107 nan 4.420 nan 0.000 0.272 116 P C -0.398 176.856 177.300 -0.076 0.000 1.223 116 P CA -0.227 62.834 63.100 -0.065 0.000 0.784 116 P CB 0.622 32.268 31.700 -0.091 0.000 0.923 117 N N 2.135 120.791 118.700 -0.073 0.000 2.458 117 N HA 0.158 4.900 4.740 0.003 0.000 0.270 117 N C -0.308 175.138 175.510 -0.106 0.000 1.102 117 N CA -0.022 52.984 53.050 -0.072 0.000 0.967 117 N CB 0.266 38.720 38.487 -0.056 0.000 1.078 117 N HN 0.245 nan 8.380 nan 0.000 0.471 118 I N 2.199 122.702 120.570 -0.111 0.000 2.312 118 I HA 0.091 4.263 4.170 0.003 0.000 0.291 118 I C 1.790 177.842 176.117 -0.108 0.000 1.031 118 I CA -0.213 60.996 61.300 -0.152 0.000 1.293 118 I CB 0.156 38.060 38.000 -0.160 0.000 1.403 118 I HN 0.545 nan 8.210 nan 0.000 0.484 119 Q N 5.826 125.555 119.800 -0.117 0.000 1.990 119 Q HA -0.118 4.224 4.340 0.003 0.000 0.200 119 Q C 0.909 176.887 176.000 -0.038 0.000 0.980 119 Q CA 1.667 57.431 55.803 -0.066 0.000 0.832 119 Q CB -0.120 28.584 28.738 -0.057 0.000 0.897 119 Q HN 0.682 nan 8.270 nan 0.000 0.427 120 N N 0.840 119.522 118.700 -0.031 0.000 2.690 120 N HA 0.371 5.113 4.740 0.003 0.000 0.255 120 N C -3.006 172.518 175.510 0.022 0.000 1.195 120 N CA -1.364 51.692 53.050 0.010 0.000 0.790 120 N CB 1.683 40.196 38.487 0.043 0.000 1.216 120 N HN 0.288 nan 8.380 nan 0.000 0.528 121 P HA 0.470 nan 4.420 nan 0.000 0.282 121 P C -1.310 176.014 177.300 0.040 0.000 1.259 121 P CA -0.273 62.831 63.100 0.006 0.000 0.826 121 P CB 1.036 32.722 31.700 -0.023 0.000 1.064 122 D N -0.805 119.626 120.400 0.052 0.000 2.474 122 D HA 0.195 4.837 4.640 0.003 0.000 0.234 122 D C -3.117 173.221 176.300 0.065 0.000 1.323 122 D CA -1.591 52.447 54.000 0.063 0.000 0.915 122 D CB 0.078 40.923 40.800 0.075 0.000 1.487 122 D HN 0.016 nan 8.370 nan 0.000 0.524 123 P HA 0.467 nan 4.420 nan 0.000 0.269 123 P C -0.683 176.654 177.300 0.063 0.000 1.211 123 P CA 0.061 63.230 63.100 0.114 0.000 0.781 123 P CB 0.756 32.593 31.700 0.229 0.000 0.877 124 A N 0.395 123.247 122.820 0.053 0.000 2.586 124 A HA 0.509 4.831 4.320 0.003 0.000 0.296 124 A C -1.185 176.240 177.584 -0.265 0.000 1.040 124 A CA -0.522 51.377 52.037 -0.229 0.000 0.701 124 A CB 0.678 19.351 19.000 -0.545 0.000 1.277 124 A HN 0.414 nan 8.150 nan 0.000 0.413 125 V N -0.396 119.305 119.914 -0.354 0.000 2.448 125 V HA 0.899 5.021 4.120 0.003 0.000 0.295 125 V C -1.254 174.675 176.094 -0.275 0.000 1.025 125 V CA -0.718 61.468 62.300 -0.189 0.000 0.859 125 V CB 0.735 32.525 31.823 -0.055 0.000 0.988 125 V HN 0.822 nan 8.190 nan 0.000 0.431 126 Y N 2.432 122.814 120.300 0.137 0.000 2.468 126 Y HA 0.613 5.165 4.550 0.003 0.000 0.342 126 Y C 0.276 176.262 175.900 0.144 0.000 1.021 126 Y CA -0.721 57.445 58.100 0.110 0.000 1.079 126 Y CB 2.026 40.543 38.460 0.095 0.000 1.226 126 Y HN 0.734 nan 8.280 nan 0.000 0.460 127 Q N 2.447 122.420 119.800 0.288 0.000 2.290 127 Q HA 0.573 4.915 4.340 0.003 0.000 0.259 127 Q C -1.862 174.257 176.000 0.198 0.000 0.941 127 Q CA -0.788 55.154 55.803 0.231 0.000 0.912 127 Q CB 0.858 29.705 28.738 0.182 0.000 1.244 127 Q HN 0.601 nan 8.270 nan 0.000 0.441 128 L N 2.275 123.610 121.223 0.187 0.000 2.334 128 L HA 0.716 5.058 4.340 0.003 0.000 0.276 128 L C 0.226 177.163 176.870 0.112 0.000 1.014 128 L CA -0.187 54.731 54.840 0.131 0.000 0.815 128 L CB 1.622 43.755 42.059 0.123 0.000 1.268 128 L HN 0.629 nan 8.230 nan 0.000 0.428 129 R N 0.540 121.087 120.500 0.079 0.000 2.589 129 R HA 0.520 4.862 4.340 0.003 0.000 0.293 129 R C -0.449 175.874 176.300 0.038 0.000 0.963 129 R CA -0.849 55.289 56.100 0.064 0.000 0.905 129 R CB 0.722 31.058 30.300 0.060 0.000 1.144 129 R HN 0.702 nan 8.270 nan 0.000 0.459 130 D N 0.864 121.280 120.400 0.027 0.000 2.548 130 D HA -0.097 4.545 4.640 0.003 0.000 0.231 130 D C 1.326 177.630 176.300 0.006 0.000 1.142 130 D CA 1.265 55.269 54.000 0.007 0.000 0.866 130 D CB 1.262 42.061 40.800 -0.002 0.000 1.190 130 D HN 0.567 nan 8.370 nan 0.000 0.469 131 S N 2.006 117.704 115.700 -0.003 0.000 2.419 131 S HA -0.086 4.386 4.470 0.003 0.000 0.235 131 S C 0.930 175.528 174.600 -0.003 0.000 1.019 131 S CA 1.828 60.026 58.200 -0.003 0.000 0.982 131 S CB -0.057 63.137 63.200 -0.010 0.000 0.789 131 S HN 0.647 nan 8.310 nan 0.000 0.490 138 V N -0.830 119.227 119.914 0.238 0.000 2.656 138 V HA 0.879 5.001 4.120 0.003 0.000 0.307 138 V C -0.012 176.305 176.094 0.372 0.000 1.051 138 V CA -1.089 61.411 62.300 0.333 0.000 0.893 138 V CB 0.707 32.678 31.823 0.247 0.000 0.999 138 V HN 1.138 nan 8.190 nan 0.000 0.426 139 c N 5.581 124.463 118.600 0.469 0.000 2.347 139 c HA 0.682 5.254 4.570 0.003 0.000 0.353 139 c C 0.053 174.487 174.090 0.573 0.000 1.273 139 c CA -0.309 56.307 56.329 0.478 0.000 1.861 139 c CB 0.163 42.960 42.510 0.479 0.000 2.420 139 c HN 0.891 nan 8.230 nan 0.000 0.542 140 L N 5.164 126.656 121.223 0.449 0.000 2.276 140 L HA 0.563 4.905 4.340 0.003 0.000 0.286 140 L C -0.756 176.286 176.870 0.287 0.000 1.024 140 L CA -0.105 54.970 54.840 0.392 0.000 0.826 140 L CB 0.237 42.497 42.059 0.335 0.000 1.211 140 L HN 0.610 nan 8.230 nan 0.000 0.422 141 F N 5.231 125.122 119.950 -0.097 0.000 2.371 141 F HA 0.669 5.198 4.527 0.003 0.000 0.363 141 F C -0.061 175.794 175.800 0.092 0.000 1.122 141 F CA -0.140 57.652 58.000 -0.347 0.000 1.129 141 F CB 0.782 39.048 39.000 -1.225 0.000 1.173 141 F HN 0.617 nan 8.300 nan 0.000 0.489 142 T N 3.357 117.892 114.554 -0.031 0.000 2.838 142 T HA 0.363 4.715 4.350 0.003 0.000 0.292 142 T C -0.544 174.039 174.700 -0.196 0.000 1.113 142 T CA -0.224 61.793 62.100 -0.138 0.000 1.008 142 T CB 1.126 70.026 68.868 0.054 0.000 1.259 142 T HN 0.524 nan 8.240 nan 0.000 0.520 143 D N -0.348 119.885 120.400 -0.279 0.000 3.059 143 D HA -0.141 4.501 4.640 0.003 0.000 0.213 143 D C 0.092 176.258 176.300 -0.223 0.000 1.144 143 D CA 1.531 55.431 54.000 -0.167 0.000 0.975 143 D CB -1.936 38.894 40.800 0.049 0.000 1.125 143 D HN 0.489 nan 8.370 nan 0.000 0.412 144 F N 0.592 120.350 119.950 -0.321 0.000 2.390 144 F HA 0.526 5.055 4.527 0.003 0.000 0.307 144 F C 0.944 176.636 175.800 -0.180 0.000 1.227 144 F CA -1.162 56.664 58.000 -0.291 0.000 1.179 144 F CB 0.344 39.025 39.000 -0.532 0.000 1.280 144 F HN -0.279 nan 8.300 nan 0.000 0.548 145 D N -0.323 120.173 120.400 0.161 0.000 2.302 145 D HA 0.202 4.844 4.640 0.003 0.000 0.248 145 D C 0.465 176.850 176.300 0.142 0.000 1.094 145 D CA -0.141 53.903 54.000 0.073 0.000 0.897 145 D CB 1.459 42.298 40.800 0.066 0.000 1.200 145 D HN 0.576 nan 8.370 nan 0.000 0.429 146 S N 1.669 117.392 115.700 0.037 0.000 2.641 146 S HA -0.111 4.361 4.470 0.003 0.000 0.239 146 S C 1.388 176.036 174.600 0.079 0.000 0.972 146 S CA 0.340 58.573 58.200 0.054 0.000 0.954 146 S CB -0.102 63.092 63.200 -0.010 0.000 0.767 146 S HN 0.521 nan 8.310 nan 0.000 0.539 147 Q N 0.573 120.425 119.800 0.086 0.000 2.297 147 Q HA 0.047 4.389 4.340 0.003 0.000 0.203 147 Q C -0.017 176.027 176.000 0.074 0.000 0.931 147 Q CA 0.571 56.412 55.803 0.064 0.000 0.885 147 Q CB 0.302 29.069 28.738 0.049 0.000 0.991 147 Q HN 0.345 nan 8.270 nan 0.000 0.498 148 T N 1.682 116.300 114.554 0.106 0.000 2.814 148 T HA 0.100 4.452 4.350 0.003 0.000 0.297 148 T C 0.566 175.292 174.700 0.043 0.000 0.956 148 T CA -0.313 61.820 62.100 0.055 0.000 1.123 148 T CB 0.725 69.602 68.868 0.015 0.000 0.902 148 T HN 0.213 nan 8.240 nan 0.000 0.528 149 N N 1.583 120.297 118.700 0.023 0.000 2.354 149 N HA -0.020 4.722 4.740 0.003 0.000 0.179 149 N C 0.451 175.985 175.510 0.039 0.000 1.021 149 N CA 0.300 53.373 53.050 0.040 0.000 0.887 149 N CB 0.105 38.612 38.487 0.035 0.000 0.974 149 N HN 0.483 nan 8.380 nan 0.000 0.437 150 V N 2.032 121.949 119.914 0.005 0.000 3.457 150 V HA -0.214 3.908 4.120 0.003 0.000 0.472 150 V C -0.279 175.857 176.094 0.070 0.000 0.682 150 V CA -0.185 62.146 62.300 0.052 0.000 1.992 150 V CB -1.115 30.776 31.823 0.112 0.000 2.437 150 V HN 0.473 nan 8.190 nan 0.000 0.499 151 S N 6.340 122.072 115.700 0.053 0.000 2.562 151 S HA 0.684 5.156 4.470 0.003 0.000 0.275 151 S C -0.220 174.401 174.600 0.035 0.000 1.281 151 S CA -0.224 57.994 58.200 0.030 0.000 1.045 151 S CB 2.047 65.245 63.200 -0.003 0.000 0.962 151 S HN 0.967 nan 8.310 nan 0.000 0.503 152 Q N 1.140 120.947 119.800 0.013 0.000 2.272 152 Q HA 0.333 4.675 4.340 0.003 0.000 0.192 152 Q C -0.192 175.768 176.000 -0.067 0.000 1.059 152 Q CA -0.617 55.180 55.803 -0.010 0.000 1.084 152 Q CB 0.552 29.290 28.738 0.000 0.000 1.139 152 Q HN 0.884 nan 8.270 nan 0.000 0.593 153 S N 0.017 115.653 115.700 -0.107 0.000 2.561 153 S HA 0.014 4.486 4.470 0.003 0.000 0.294 153 S C 0.578 175.102 174.600 -0.126 0.000 1.294 153 S CA 0.413 58.515 58.200 -0.163 0.000 1.055 153 S CB 0.702 63.773 63.200 -0.215 0.000 0.819 153 S HN 0.720 nan 8.310 nan 0.000 0.503 154 K N 0.944 121.264 120.400 -0.134 0.000 2.367 154 K HA 0.180 4.502 4.320 0.003 0.000 0.198 154 K C 0.339 176.875 176.600 -0.107 0.000 1.132 154 K CA 0.646 56.872 56.287 -0.102 0.000 0.941 154 K CB -0.094 32.350 32.500 -0.093 0.000 1.052 154 K HN 0.714 nan 8.250 nan 0.000 0.507 155 D N -0.198 120.121 120.400 -0.135 0.000 2.232 155 D HA 0.464 5.106 4.640 0.003 0.000 0.242 155 D C 1.175 177.355 176.300 -0.199 0.000 1.093 155 D CA 0.512 54.429 54.000 -0.138 0.000 0.845 155 D CB 1.706 42.429 40.800 -0.129 0.000 1.124 155 D HN 0.272 nan 8.370 nan 0.000 0.467 156 S N 3.296 118.896 115.700 -0.167 0.000 2.440 156 S HA -0.151 4.321 4.470 0.003 0.000 0.238 156 S C 1.083 175.492 174.600 -0.320 0.000 1.010 156 S CA 1.030 59.116 58.200 -0.191 0.000 0.972 156 S CB 0.038 63.178 63.200 -0.100 0.000 0.774 156 S HN 0.459 nan 8.310 nan 0.000 0.501 157 D N 0.953 121.166 120.400 -0.311 0.000 2.395 157 D HA 0.295 4.937 4.640 0.003 0.000 0.226 157 D C -0.616 175.341 176.300 -0.571 0.000 1.146 157 D CA 0.238 54.019 54.000 -0.365 0.000 0.830 157 D CB 0.593 41.291 40.800 -0.170 0.000 0.958 157 D HN 0.242 nan 8.370 nan 0.000 0.501 158 V N 1.200 120.649 119.914 -0.775 0.000 2.612 158 V HA 0.268 4.390 4.120 0.003 0.000 0.301 158 V C -0.991 174.526 176.094 -0.962 0.000 1.059 158 V CA -1.029 60.841 62.300 -0.716 0.000 0.886 158 V CB 1.233 32.879 31.823 -0.293 0.000 1.007 158 V HN -0.064 nan 8.190 nan 0.000 0.426 159 Y N 4.582 124.466 120.300 -0.692 0.000 2.330 159 Y HA 0.746 5.297 4.550 0.002 0.000 0.336 159 Y C 0.229 175.648 175.900 -0.802 0.000 1.036 159 Y CA -0.890 56.680 58.100 -0.883 0.000 1.125 159 Y CB 1.379 38.968 38.460 -1.451 0.000 1.194 159 Y HN 0.446 nan 8.280 nan 0.000 0.469 160 I N 2.929 123.299 120.570 -0.332 0.000 2.545 160 I HA 0.370 4.542 4.170 0.003 0.000 0.292 160 I C -0.197 175.931 176.117 0.019 0.000 1.040 160 I CA -0.939 60.269 61.300 -0.153 0.000 1.068 160 I CB 2.417 40.333 38.000 -0.140 0.000 1.251 160 I HN 0.635 nan 8.210 nan 0.000 0.424 161 T N -0.055 114.613 114.554 0.189 0.000 2.902 161 T HA 0.345 4.697 4.350 0.003 0.000 0.280 161 T C -0.291 174.545 174.700 0.226 0.000 0.992 161 T CA -0.858 61.382 62.100 0.233 0.000 1.015 161 T CB 1.520 70.584 68.868 0.327 0.000 1.044 161 T HN 0.311 nan 8.240 nan 0.000 0.520 162 D N 1.707 122.217 120.400 0.183 0.000 2.304 162 D HA 0.395 5.037 4.640 0.003 0.000 0.250 162 D C 0.571 176.984 176.300 0.189 0.000 1.107 162 D CA 0.026 54.126 54.000 0.166 0.000 0.885 162 D CB 0.886 41.760 40.800 0.123 0.000 1.192 162 D HN 0.896 nan 8.370 nan 0.000 0.436 163 K N 1.056 121.583 120.400 0.212 0.000 2.527 163 K HA 0.317 4.639 4.320 0.003 0.000 0.278 163 K C 0.583 177.276 176.600 0.155 0.000 0.981 163 K CA 0.033 56.466 56.287 0.244 0.000 1.009 163 K CB -0.357 32.341 32.500 0.330 0.000 0.895 163 K HN 0.651 nan 8.250 nan 0.000 0.493 164 T N -2.905 111.717 114.554 0.113 0.000 2.838 164 T HA 0.696 5.048 4.350 0.003 0.000 0.292 164 T C -0.788 173.903 174.700 -0.015 0.000 1.113 164 T CA -0.479 61.652 62.100 0.052 0.000 1.008 164 T CB 1.528 70.429 68.868 0.056 0.000 1.259 164 T HN 0.634 nan 8.240 nan 0.000 0.520 165 V N 1.868 121.764 119.914 -0.030 0.000 2.531 165 V HA 0.659 4.781 4.120 0.003 0.000 0.301 165 V C -0.742 175.321 176.094 -0.052 0.000 1.034 165 V CA -0.968 61.287 62.300 -0.074 0.000 0.865 165 V CB 1.027 32.804 31.823 -0.075 0.000 0.995 165 V HN 1.038 nan 8.190 nan 0.000 0.424 166 L N 1.619 122.809 121.223 -0.054 0.000 2.329 166 L HA 0.926 5.268 4.340 0.003 0.000 0.279 166 L C -0.748 176.116 176.870 -0.010 0.000 1.014 166 L CA -0.107 54.723 54.840 -0.018 0.000 0.814 166 L CB 1.507 43.572 42.059 0.008 0.000 1.257 166 L HN 0.583 nan 8.230 nan 0.000 0.424 167 D N 3.184 123.581 120.400 -0.004 0.000 2.198 167 D HA 0.734 5.375 4.640 0.003 0.000 0.247 167 D C -1.010 175.311 176.300 0.035 0.000 1.010 167 D CA -0.275 53.727 54.000 0.004 0.000 0.880 167 D CB 1.456 42.245 40.800 -0.018 0.000 1.209 167 D HN 0.725 nan 8.370 nan 0.000 0.451 168 M N 2.011 121.648 119.600 0.062 0.000 2.395 168 M HA 0.567 5.049 4.480 0.003 0.000 0.307 168 M C 0.426 176.757 176.300 0.050 0.000 1.091 168 M CA -0.812 54.528 55.300 0.067 0.000 0.919 168 M CB 2.070 34.739 32.600 0.114 0.000 1.662 168 M HN 0.408 nan 8.290 nan 0.000 0.440 174 K N 3.914 123.933 120.400 -0.636 0.000 2.345 174 K HA 0.755 5.077 4.320 0.003 0.000 0.255 174 K C -1.260 174.963 176.600 -0.628 0.000 0.934 174 K CA -0.803 55.236 56.287 -0.414 0.000 0.801 174 K CB 2.235 34.554 32.500 -0.302 0.000 1.137 174 K HN 0.633 nan 8.250 nan 0.000 0.424 175 S N 1.654 117.183 115.700 -0.285 0.000 2.569 175 S HA 0.468 4.940 4.470 0.003 0.000 0.280 175 S C -0.785 173.630 174.600 -0.307 0.000 1.111 175 S CA -1.100 56.955 58.200 -0.243 0.000 0.887 175 S CB 1.571 64.832 63.200 0.103 0.000 1.095 175 S HN 0.433 nan 8.310 nan 0.000 0.476 176 N N 1.555 119.920 118.700 -0.558 0.000 2.408 176 N HA 0.630 5.372 4.740 0.003 0.000 0.280 176 N C -0.996 173.943 175.510 -0.951 0.000 1.002 176 N CA -0.244 52.281 53.050 -0.875 0.000 0.907 176 N CB 1.939 39.490 38.487 -1.560 0.000 1.161 176 N HN 0.848 nan 8.380 nan 0.000 0.488 177 S N 0.039 115.512 115.700 -0.378 0.000 2.546 177 S HA 0.904 5.376 4.470 0.003 0.000 0.274 177 S C -1.055 173.682 174.600 0.229 0.000 1.121 177 S CA -0.965 57.216 58.200 -0.033 0.000 0.887 177 S CB 2.227 65.434 63.200 0.013 0.000 1.094 177 S HN 0.593 nan 8.310 nan 0.000 0.474 178 A N 1.480 124.501 122.820 0.335 0.000 2.459 178 A HA 0.759 5.081 4.320 0.003 0.000 0.296 178 A C -1.112 176.799 177.584 0.546 0.000 1.039 178 A CA -0.740 51.551 52.037 0.424 0.000 0.698 178 A CB 1.418 20.704 19.000 0.477 0.000 1.261 178 A HN 0.901 nan 8.150 nan 0.000 0.405 179 V N 1.043 121.299 119.914 0.570 0.000 2.547 179 V HA 0.815 4.937 4.120 0.003 0.000 0.299 179 V C 0.434 176.897 176.094 0.614 0.000 1.040 179 V CA -0.070 62.620 62.300 0.649 0.000 0.913 179 V CB 1.675 33.807 31.823 0.514 0.000 0.992 179 V HN 1.428 nan 8.190 nan 0.000 0.449 180 A N 4.486 127.627 122.820 0.535 0.000 2.356 180 A HA 0.916 5.238 4.320 0.003 0.000 0.310 180 A C -1.309 176.542 177.584 0.444 0.000 1.075 180 A CA -0.551 51.571 52.037 0.141 0.000 0.746 180 A CB 1.099 19.751 19.000 -0.581 0.000 1.221 180 A HN 1.253 nan 8.150 nan 0.000 0.443 181 W N 1.180 122.541 121.300 0.101 0.000 3.167 181 W HA 0.794 5.456 4.660 0.004 0.000 0.324 181 W C -0.879 175.415 176.519 -0.375 0.000 1.230 181 W CA -0.572 56.704 57.345 -0.116 0.000 1.184 181 W CB 1.086 30.540 29.460 -0.010 0.000 1.414 181 W HN 1.101 nan 8.180 nan 0.000 0.551 182 S N 1.066 116.372 115.700 -0.657 0.000 2.548 182 S HA 0.298 4.770 4.470 0.003 0.000 0.278 182 S C -0.980 173.400 174.600 -0.367 0.000 1.150 182 S CA -0.895 56.959 58.200 -0.577 0.000 0.907 182 S CB 0.536 63.219 63.200 -0.861 0.000 1.108 182 S HN 0.724 nan 8.310 nan 0.000 0.459 183 N N 3.609 122.251 118.700 -0.096 0.000 3.250 183 N HA 0.210 4.952 4.740 0.003 0.000 0.307 183 N C -0.256 175.224 175.510 -0.050 0.000 1.355 183 N CA -0.537 52.489 53.050 -0.039 0.000 1.192 183 N CB 0.258 38.769 38.487 0.040 0.000 1.478 183 N HN 0.329 nan 8.380 nan 0.000 0.543 184 K N 0.000 120.346 120.400 -0.090 0.000 2.280 184 K HA 0.444 4.766 4.320 0.003 0.000 0.234 184 K C 1.267 177.891 176.600 0.039 0.000 1.028 184 K CA -0.319 55.959 56.287 -0.015 0.000 0.882 184 K CB 1.216 33.720 32.500 0.006 0.000 1.194 184 K HN 0.232 nan 8.250 nan 0.000 0.458 185 S N 0.818 116.551 115.700 0.055 0.000 2.343 185 S HA -0.135 4.337 4.470 0.003 0.000 0.212 185 S C 1.435 176.092 174.600 0.095 0.000 1.033 185 S CA 2.099 60.337 58.200 0.062 0.000 1.004 185 S CB -0.766 62.460 63.200 0.043 0.000 0.977 185 S HN 0.755 nan 8.310 nan 0.000 0.427 186 D N 0.464 120.924 120.400 0.101 0.000 2.559 186 D HA 0.514 5.156 4.640 0.003 0.000 0.234 186 D C 0.090 176.469 176.300 0.131 0.000 1.226 186 D CA -0.699 53.362 54.000 0.102 0.000 0.830 186 D CB -0.730 40.102 40.800 0.053 0.000 1.028 186 D HN 0.509 nan 8.370 nan 0.000 0.492 187 F N 1.490 121.434 119.950 -0.009 0.000 2.572 187 F HA 0.484 5.013 4.527 0.003 0.000 0.370 187 F C 0.177 175.972 175.800 -0.008 0.000 1.103 187 F CA -1.100 56.884 58.000 -0.027 0.000 1.286 187 F CB 0.575 39.553 39.000 -0.036 0.000 1.105 187 F HN 0.231 nan 8.300 nan 0.000 0.583 188 A N 5.204 127.669 122.820 -0.592 0.000 2.475 188 A HA 0.465 4.787 4.320 0.003 0.000 0.301 188 A C 0.507 177.699 177.584 -0.653 0.000 1.059 188 A CA -0.457 51.309 52.037 -0.453 0.000 0.710 188 A CB 0.669 19.569 19.000 -0.167 0.000 1.288 188 A HN 1.052 nan 8.150 nan 0.000 0.408 189 c N 0.914 119.284 118.600 -0.384 0.000 2.375 189 c HA -0.191 4.381 4.570 0.003 0.000 0.274 189 c C 3.124 177.094 174.090 -0.200 0.000 1.190 189 c CA 2.064 58.260 56.329 -0.222 0.000 1.775 189 c CB -1.579 40.928 42.510 -0.004 0.000 2.067 189 c HN 1.040 nan 8.230 nan 0.000 0.463 190 A N 0.756 123.472 122.820 -0.174 0.000 1.894 190 A HA -0.356 3.966 4.320 0.003 0.000 0.220 190 A C 1.998 179.482 177.584 -0.167 0.000 1.237 190 A CA 3.575 55.525 52.037 -0.145 0.000 0.660 190 A CB -1.535 17.394 19.000 -0.119 0.000 0.835 190 A HN 0.793 nan 8.150 nan 0.000 0.461 191 N N -1.130 117.434 118.700 -0.226 0.000 2.220 191 N HA 0.231 4.973 4.740 0.003 0.000 0.182 191 N C 2.262 177.616 175.510 -0.260 0.000 1.023 191 N CA 2.166 55.086 53.050 -0.216 0.000 0.856 191 N CB -1.108 37.255 38.487 -0.206 0.000 0.997 191 N HN 1.323 nan 8.380 nan 0.000 0.429 192 A N 0.628 123.197 122.820 -0.417 0.000 1.818 192 A HA -0.224 4.098 4.320 0.003 0.000 0.310 192 A C 0.828 178.130 177.584 -0.470 0.000 3.572 192 A CA 2.044 53.781 52.037 -0.500 0.000 0.984 192 A CB -1.746 16.912 19.000 -0.571 0.000 0.719 192 A HN 0.714 nan 8.150 nan 0.000 0.500 193 F N 1.167 120.979 119.950 -0.229 0.000 2.626 193 F HA 0.426 4.955 4.527 0.004 0.000 0.353 193 F C 1.077 176.714 175.800 -0.272 0.000 1.230 193 F CA 0.398 58.237 58.000 -0.268 0.000 1.298 193 F CB -1.018 37.710 39.000 -0.452 0.000 1.670 193 F HN 0.468 nan 8.300 nan 0.000 0.633 194 N N 2.732 121.364 118.700 -0.113 0.000 2.437 194 N HA 0.567 5.309 4.740 0.003 0.000 0.243 194 N C -0.433 175.026 175.510 -0.085 0.000 1.041 194 N CA -0.550 52.436 53.050 -0.106 0.000 0.940 194 N CB 0.160 38.580 38.487 -0.112 0.000 1.133 194 N HN 0.470 nan 8.380 nan 0.000 0.506 195 N N 0.592 119.242 118.700 -0.083 0.000 8.553 195 N HA -0.039 4.703 4.740 0.003 0.000 0.053 195 N C -0.742 174.721 175.510 -0.079 0.000 0.813 195 N CA 0.243 53.253 53.050 -0.066 0.000 1.405 195 N CB -0.620 37.839 38.487 -0.047 0.000 1.030 195 N HN 1.570 nan 8.380 nan 0.000 1.467 196 S N 0.874 116.530 115.700 -0.072 0.000 3.349 196 S HA -0.133 4.339 4.470 0.003 0.000 0.437 196 S C -0.015 174.527 174.600 -0.096 0.000 0.771 196 S CA 0.781 58.940 58.200 -0.067 0.000 1.354 196 S CB -1.616 61.561 63.200 -0.038 0.000 1.126 196 S HN 1.390 nan 8.310 nan 0.000 0.687 197 I N -0.720 119.792 120.570 -0.096 0.000 3.016 197 I HA 0.764 4.936 4.170 0.003 0.000 0.307 197 I C -0.966 175.119 176.117 -0.053 0.000 1.516 197 I CA -1.464 59.782 61.300 -0.090 0.000 0.938 197 I CB 1.349 39.174 38.000 -0.293 0.000 1.335 197 I HN 0.635 nan 8.210 nan 0.000 0.553 198 I N 0.589 121.153 120.570 -0.009 0.000 2.841 198 I HA 0.668 4.840 4.170 0.003 0.000 0.298 198 I C -2.352 173.771 176.117 0.010 0.000 1.304 198 I CA -0.189 61.106 61.300 -0.008 0.000 1.019 198 I CB 2.045 40.050 38.000 0.008 0.000 1.282 198 I HN 1.118 nan 8.210 nan 0.000 0.432 199 P HA -0.187 nan 4.420 nan 0.000 0.299 199 P C -0.093 177.181 177.300 -0.044 0.000 1.970 199 P CA 0.720 63.808 63.100 -0.020 0.000 1.766 199 P CB -0.115 31.588 31.700 0.005 0.000 0.237 200 E N -0.222 119.938 120.200 -0.067 0.000 2.369 200 E HA -0.130 4.222 4.350 0.003 0.000 0.165 200 E C -0.560 175.919 176.600 -0.202 0.000 1.622 200 E CA 1.519 57.846 56.400 -0.122 0.000 0.660 200 E CB -1.671 27.978 29.700 -0.084 0.000 1.085 200 E HN 0.588 nan 8.360 nan 0.000 0.346 201 D N 2.479 122.740 120.400 -0.232 0.000 2.485 201 D HA 0.183 4.825 4.640 0.003 0.000 0.229 201 D C 0.105 176.162 176.300 -0.404 0.000 1.101 201 D CA -0.199 53.649 54.000 -0.253 0.000 0.906 201 D CB 0.985 41.672 40.800 -0.190 0.000 1.019 201 D HN 0.301 nan 8.370 nan 0.000 0.516 202 T N 1.192 115.519 114.554 -0.378 0.000 2.636 202 T HA 0.041 4.393 4.350 0.003 0.000 0.348 202 T C 0.381 174.765 174.700 -0.526 0.000 1.076 202 T CA 0.312 62.127 62.100 -0.474 0.000 1.064 202 T CB 0.195 69.041 68.868 -0.036 0.000 0.995 202 T HN 0.087 nan 8.240 nan 0.000 0.547 203 F N 0.000 119.990 119.950 0.066 0.000 2.286 203 F HA 0.000 4.529 4.527 0.004 0.000 0.279 203 F CA 0.000 58.029 58.000 0.048 0.000 1.383 203 F CB 0.000 39.024 39.000 0.040 0.000 1.145 203 F HN 0.000 nan 8.300 nan 0.000 0.574