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 1doj_1_A DATA FIRST_RESID 1 DATA SEQUENCE cGLRPLFEKK SLEDXIVEGS DAEIGMSPWQ VMLFRSPQEL LcGASLISDR DATA SEQUENCE WVLTAAHcLT ENDLLVRIGK HSRTRYRNIE KISMLEKIYI HPRYNWENLD DATA SEQUENCE RDIALMKLKK PVAFSDYIHP VcLPDRETSL QAGYKGRVTG WGNLKETWKG DATA SEQUENCE QPSVLQVVNL PIVERPVcKD STRIRITDNM FcAYKKRGDA cEGDSGGPFV DATA SEQUENCE MKSNNRWYQM GIVSWGEXGc RDGKYGFYTH VFRLKKWIQK VIDQFGE 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.125 174.090 0.058 0.000 1.270 1 c CA 0.000 56.365 56.329 0.061 0.000 1.963 1 c CB 0.000 42.469 42.510 -0.069 0.000 2.134 2 G N 0.917 109.750 108.800 0.056 0.000 2.196 2 G HA2 -0.204 3.762 3.960 0.011 0.000 0.268 2 G HA3 -0.204 3.762 3.960 0.011 0.000 0.268 2 G C -0.302 174.776 174.900 0.296 0.000 0.975 2 G CA 0.802 45.904 45.100 0.003 0.000 0.648 2 G HN 1.378 nan 8.290 nan 0.000 0.538 3 L N 0.714 122.089 121.223 0.253 0.000 2.298 3 L HA 0.507 4.854 4.340 0.011 0.000 0.284 3 L C 0.720 177.525 176.870 -0.109 0.000 1.013 3 L CA -0.932 53.989 54.840 0.135 0.000 0.824 3 L CB 1.350 43.447 42.059 0.063 0.000 1.221 3 L HN 0.076 nan 8.230 nan 0.000 0.418 4 R N 3.842 124.381 120.500 0.064 0.000 2.298 4 R HA 0.199 4.545 4.340 0.011 0.000 0.310 4 R C -1.649 174.585 176.300 -0.110 0.000 1.068 4 R CA -1.619 54.434 56.100 -0.079 0.000 0.957 4 R CB 0.787 31.118 30.300 0.051 0.000 1.003 4 R HN 0.307 nan 8.270 nan 0.000 0.454 5 P HA -0.176 nan 4.420 nan 0.000 0.216 5 P C 0.719 177.903 177.300 -0.193 0.000 1.153 5 P CA 1.017 64.010 63.100 -0.179 0.000 0.858 5 P CB 0.240 31.831 31.700 -0.182 0.000 0.789 6 L N -3.466 117.606 121.223 -0.252 0.000 2.599 6 L HA 0.140 4.486 4.340 0.011 0.000 0.230 6 L C 1.239 177.643 176.870 -0.777 0.000 1.141 6 L CA 1.117 55.667 54.840 -0.482 0.000 0.877 6 L CB -1.188 40.529 42.059 -0.570 0.000 1.009 6 L HN -0.076 nan 8.230 nan 0.000 0.447 7 F N -1.527 118.370 119.950 -0.088 0.000 1.948 7 F HA 0.128 4.660 4.527 0.008 0.000 0.221 7 F C 2.086 177.888 175.800 0.004 0.000 1.234 7 F CA -0.279 57.704 58.000 -0.028 0.000 1.301 7 F CB -0.254 38.749 39.000 0.005 0.000 1.848 7 F HN -0.248 nan 8.300 nan 0.000 0.260 8 E N 1.100 121.460 120.200 0.268 0.000 2.097 8 E HA -0.175 4.181 4.350 0.011 0.000 0.196 8 E C 1.752 178.393 176.600 0.070 0.000 1.000 8 E CA 1.455 57.951 56.400 0.160 0.000 0.804 8 E CB -0.170 29.634 29.700 0.172 0.000 0.740 8 E HN 0.097 nan 8.360 nan 0.000 0.454 9 K N 0.379 120.796 120.400 0.027 0.000 2.362 9 K HA -0.069 4.257 4.320 0.011 0.000 0.200 9 K C 1.114 177.701 176.600 -0.023 0.000 1.046 9 K CA 0.929 57.209 56.287 -0.010 0.000 0.952 9 K CB 0.071 32.543 32.500 -0.047 0.000 0.753 9 K HN 0.114 nan 8.250 nan 0.000 0.466 10 K N -0.002 120.378 120.400 -0.033 0.000 2.387 10 K HA 0.142 4.468 4.320 0.011 0.000 0.203 10 K C -0.209 176.378 176.600 -0.022 0.000 1.030 10 K CA -0.037 56.219 56.287 -0.051 0.000 1.099 10 K CB 0.667 33.099 32.500 -0.113 0.000 0.863 10 K HN -0.143 nan 8.250 nan 0.000 0.529 11 S N 1.015 116.724 115.700 0.014 0.000 3.641 11 S HA -0.151 4.326 4.470 0.011 0.000 0.346 11 S C -0.259 174.367 174.600 0.044 0.000 1.074 11 S CA 0.492 58.711 58.200 0.032 0.000 1.026 11 S CB -1.278 61.931 63.200 0.014 0.000 0.908 11 S HN 0.318 nan 8.310 nan 0.000 0.479 12 L N 0.819 122.084 121.223 0.071 0.000 2.329 12 L HA 0.565 4.912 4.340 0.011 0.000 0.279 12 L C 0.588 177.627 176.870 0.283 0.000 1.014 12 L CA -0.463 54.440 54.840 0.106 0.000 0.814 12 L CB 1.560 43.604 42.059 -0.025 0.000 1.257 12 L HN 0.375 nan 8.230 nan 0.000 0.424 13 E N 3.030 123.377 120.200 0.244 0.000 3.029 13 E HA 0.478 4.835 4.350 0.011 0.000 0.249 13 E C -1.377 175.382 176.600 0.266 0.000 1.089 13 E CA -0.338 56.202 56.400 0.232 0.000 1.089 13 E CB 1.507 31.278 29.700 0.118 0.000 1.428 13 E HN 0.743 nan 8.360 nan 0.000 0.555 17 V N 5.691 125.628 119.914 0.039 0.000 2.472 17 V HA 0.464 4.591 4.120 0.011 0.000 0.290 17 V C 0.794 176.916 176.094 0.047 0.000 1.037 17 V CA -0.312 62.010 62.300 0.037 0.000 0.908 17 V CB 1.433 33.279 31.823 0.038 0.000 0.985 17 V HN 0.852 nan 8.190 nan 0.000 0.454 18 E N 1.533 121.756 120.200 0.037 0.000 2.586 18 E HA -0.182 4.174 4.350 0.011 0.000 0.259 18 E C 0.502 177.127 176.600 0.042 0.000 1.107 18 E CA 1.063 57.487 56.400 0.039 0.000 0.754 18 E CB -1.188 28.543 29.700 0.051 0.000 1.335 18 E HN 1.007 nan 8.360 nan 0.000 0.411 19 G N -0.344 108.474 108.800 0.030 0.000 2.702 19 G HA2 0.712 4.678 3.960 0.011 0.000 0.254 19 G HA3 0.712 4.678 3.960 0.011 0.000 0.254 19 G C -0.065 174.840 174.900 0.008 0.000 1.380 19 G CA 0.332 45.444 45.100 0.021 0.000 1.042 19 G HN 0.340 nan 8.290 nan 0.000 0.557 20 S N -1.290 114.407 115.700 -0.005 0.000 2.661 20 S HA 0.510 4.987 4.470 0.011 0.000 0.285 20 S C -1.557 173.033 174.600 -0.017 0.000 1.138 20 S CA -0.852 57.345 58.200 -0.004 0.000 0.855 20 S CB 1.995 65.196 63.200 0.003 0.000 1.136 20 S HN 0.351 nan 8.310 nan 0.000 0.484 21 D N 1.657 122.058 120.400 0.001 0.000 2.455 21 D HA 0.497 5.144 4.640 0.011 0.000 0.241 21 D C 0.523 176.843 176.300 0.033 0.000 1.138 21 D CA 0.442 54.450 54.000 0.013 0.000 0.877 21 D CB 0.890 41.726 40.800 0.060 0.000 1.187 21 D HN 0.852 nan 8.370 nan 0.000 0.451 22 A N 2.871 125.712 122.820 0.035 0.000 2.386 22 A HA 0.165 4.491 4.320 0.011 0.000 0.248 22 A C 0.564 178.222 177.584 0.123 0.000 1.082 22 A CA -0.281 51.772 52.037 0.026 0.000 0.789 22 A CB 0.303 19.280 19.000 -0.038 0.000 1.025 22 A HN 0.554 nan 8.150 nan 0.000 0.490 23 E N 0.483 120.698 120.200 0.025 0.000 2.349 23 E HA 0.249 4.606 4.350 0.011 0.000 0.262 23 E C -0.256 176.346 176.600 0.005 0.000 1.088 23 E CA -0.650 55.780 56.400 0.049 0.000 0.899 23 E CB 0.591 30.377 29.700 0.143 0.000 1.044 23 E HN 0.475 nan 8.360 nan 0.000 0.420 24 I N 2.012 122.536 120.570 -0.075 0.000 2.668 24 I HA -0.025 4.151 4.170 0.011 0.000 0.285 24 I C 1.477 177.629 176.117 0.057 0.000 1.168 24 I CA 1.017 62.254 61.300 -0.105 0.000 1.424 24 I CB -0.498 37.443 38.000 -0.099 0.000 1.377 24 I HN 0.910 nan 8.210 nan 0.000 0.560 25 G N 5.491 114.330 108.800 0.064 0.000 2.155 25 G HA2 -0.355 3.611 3.960 0.011 0.000 0.257 25 G HA3 -0.355 3.611 3.960 0.011 0.000 0.257 25 G C 0.991 175.916 174.900 0.041 0.000 0.983 25 G CA 0.658 45.769 45.100 0.018 0.000 0.676 25 G HN 0.635 nan 8.290 nan 0.000 0.528 26 M N -0.110 119.465 119.600 -0.042 0.000 2.254 26 M HA 0.210 4.696 4.480 0.011 0.000 0.265 26 M C 1.395 177.272 176.300 -0.705 0.000 1.066 26 M CA 1.933 56.997 55.300 -0.394 0.000 1.123 26 M CB 0.264 32.651 32.600 -0.355 0.000 1.388 26 M HN 0.329 nan 8.290 nan 0.000 0.425 27 S N 0.468 115.752 115.700 -0.692 0.000 2.204 27 S HA 0.338 4.814 4.470 0.011 0.000 0.147 27 S C -2.015 171.944 174.600 -1.068 0.000 1.711 27 S CA -1.369 56.157 58.200 -1.123 0.000 1.274 27 S CB 0.622 63.442 63.200 -0.633 0.000 1.257 27 S HN 0.203 nan 8.310 nan 0.000 0.404 28 P HA 0.005 nan 4.420 nan 0.000 0.228 28 P C 0.659 177.778 177.300 -0.301 0.000 1.151 28 P CA 0.569 63.353 63.100 -0.527 0.000 0.770 28 P CB -0.290 31.194 31.700 -0.361 0.000 0.786 29 W N -1.092 120.201 121.300 -0.013 0.000 3.197 29 W HA 0.406 5.073 4.660 0.011 0.000 0.274 29 W C 0.652 177.197 176.519 0.044 0.000 1.297 29 W CA -0.619 56.729 57.345 0.005 0.000 1.662 29 W CB -1.465 27.990 29.460 -0.008 0.000 1.106 29 W HN -0.167 nan 8.180 nan 0.000 0.663 30 Q N 2.146 121.951 119.800 0.009 0.000 2.286 30 Q HA 0.261 4.607 4.340 0.011 0.000 0.290 30 Q C -0.750 175.382 176.000 0.220 0.000 1.049 30 Q CA 0.440 56.304 55.803 0.102 0.000 0.923 30 Q CB 0.767 29.461 28.738 -0.072 0.000 1.183 30 Q HN 0.115 nan 8.270 nan 0.000 0.383 31 V N 5.602 125.685 119.914 0.281 0.000 2.735 31 V HA 0.434 4.560 4.120 0.011 0.000 0.310 31 V C -0.505 175.806 176.094 0.361 0.000 1.061 31 V CA -0.858 61.612 62.300 0.284 0.000 0.913 31 V CB 1.972 33.928 31.823 0.221 0.000 1.005 31 V HN 0.920 nan 8.190 nan 0.000 0.428 32 M N 4.928 124.690 119.600 0.270 0.000 2.149 32 M HA 0.564 5.051 4.480 0.011 0.000 0.342 32 M C -1.437 174.951 176.300 0.147 0.000 1.068 32 M CA -0.860 54.554 55.300 0.190 0.000 0.991 32 M CB 1.301 33.779 32.600 -0.202 0.000 1.596 32 M HN 0.614 nan 8.290 nan 0.000 0.439 33 L N 6.155 127.482 121.223 0.172 0.000 2.313 33 L HA 0.441 4.787 4.340 0.011 0.000 0.282 33 L C -1.805 175.184 176.870 0.198 0.000 1.092 33 L CA 0.480 55.409 54.840 0.149 0.000 0.831 33 L CB 0.420 42.542 42.059 0.106 0.000 1.159 33 L HN 0.656 nan 8.230 nan 0.000 0.442 34 F N 5.123 125.062 119.950 -0.018 0.000 2.507 34 F HA 0.573 5.106 4.527 0.010 0.000 0.325 34 F C 0.442 176.222 175.800 -0.033 0.000 1.116 34 F CA -0.739 57.238 58.000 -0.039 0.000 0.930 34 F CB 1.231 40.198 39.000 -0.055 0.000 1.146 34 F HN 0.623 nan 8.300 nan 0.000 0.447 35 R N 1.718 121.936 120.500 -0.471 0.000 2.811 35 R HA 0.359 4.705 4.340 0.011 0.000 0.237 35 R C -0.320 175.767 176.300 -0.355 0.000 1.231 35 R CA -0.224 55.670 56.100 -0.343 0.000 1.070 35 R CB 0.394 30.495 30.300 -0.332 0.000 1.126 35 R HN 0.608 nan 8.270 nan 0.000 0.540 36 S N 1.453 117.083 115.700 -0.116 0.000 2.465 36 S HA 0.241 4.717 4.470 0.011 0.000 0.280 36 S C -2.032 172.507 174.600 -0.103 0.000 1.232 36 S CA -1.474 56.666 58.200 -0.101 0.000 1.066 36 S CB 0.318 63.480 63.200 -0.064 0.000 0.929 36 S HN 0.432 nan 8.310 nan 0.000 0.494 37 P HA 0.144 nan 4.420 nan 0.000 0.274 37 P C -0.942 176.226 177.300 -0.219 0.000 1.231 37 P CA -0.419 62.605 63.100 -0.126 0.000 0.790 37 P CB 0.391 32.031 31.700 -0.100 0.000 0.951 38 Q N 1.526 121.196 119.800 -0.215 0.000 2.276 38 Q HA 0.115 4.462 4.340 0.011 0.000 0.267 38 Q C 0.257 175.928 176.000 -0.548 0.000 1.135 38 Q CA 0.569 56.127 55.803 -0.409 0.000 0.910 38 Q CB 0.050 28.769 28.738 -0.033 0.000 1.271 38 Q HN 0.474 nan 8.270 nan 0.000 0.417 39 E N 1.842 121.439 120.200 -1.004 0.000 2.407 39 E HA 0.381 4.737 4.350 0.011 0.000 0.279 39 E C -1.408 174.845 176.600 -0.579 0.000 1.012 39 E CA -1.005 55.052 56.400 -0.571 0.000 0.800 39 E CB 0.891 30.428 29.700 -0.272 0.000 1.276 39 E HN 0.370 nan 8.360 nan 0.000 0.452 40 L N 2.683 123.858 121.223 -0.080 0.000 2.360 40 L HA 0.226 4.572 4.340 0.011 0.000 0.276 40 L C -0.204 176.670 176.870 0.007 0.000 1.121 40 L CA -0.206 54.686 54.840 0.087 0.000 0.845 40 L CB 0.311 42.437 42.059 0.111 0.000 1.143 40 L HN 0.742 nan 8.230 nan 0.000 0.452 41 L N 4.546 125.786 121.223 0.028 0.000 2.362 41 L HA 0.250 4.596 4.340 0.011 0.000 0.204 41 L C 0.368 177.270 176.870 0.054 0.000 1.060 41 L CA 0.090 54.938 54.840 0.012 0.000 0.827 41 L CB 0.461 42.511 42.059 -0.014 0.000 1.027 41 L HN 0.635 nan 8.230 nan 0.000 0.474 42 c N -2.060 116.597 118.600 0.095 0.000 3.211 42 c HA 0.571 5.147 4.570 0.011 0.000 0.350 42 c C 0.101 174.302 174.090 0.184 0.000 1.413 42 c CA -0.952 55.445 56.329 0.114 0.000 1.203 42 c CB 0.927 43.464 42.510 0.044 0.000 1.506 42 c HN 0.399 nan 8.230 nan 0.000 0.448 43 G N -0.019 108.898 108.800 0.195 0.000 2.521 43 G HA2 0.925 4.891 3.960 0.011 0.000 0.323 43 G HA3 0.925 4.891 3.960 0.011 0.000 0.323 43 G C -0.665 174.356 174.900 0.201 0.000 1.211 43 G CA 0.420 45.672 45.100 0.253 0.000 0.979 43 G HN 1.736 nan 8.290 nan 0.000 0.490 44 A N -0.878 122.076 122.820 0.223 0.000 2.467 44 A HA 0.863 5.189 4.320 0.011 0.000 0.301 44 A C -0.478 177.244 177.584 0.230 0.000 1.126 44 A CA 0.177 52.337 52.037 0.204 0.000 0.632 44 A CB 0.977 20.089 19.000 0.186 0.000 1.331 44 A HN 2.162 nan 8.150 nan 0.000 0.482 45 S N -0.776 115.063 115.700 0.230 0.000 2.546 45 S HA 0.677 5.153 4.470 0.011 0.000 0.274 45 S C -1.337 173.409 174.600 0.243 0.000 1.121 45 S CA -0.551 57.806 58.200 0.261 0.000 0.887 45 S CB 1.393 64.741 63.200 0.246 0.000 1.094 45 S HN 1.843 nan 8.310 nan 0.000 0.474 46 L N 3.118 124.500 121.223 0.265 0.000 2.265 46 L HA 0.569 4.915 4.340 0.011 0.000 0.288 46 L C 0.538 177.518 176.870 0.183 0.000 1.058 46 L CA -0.392 54.583 54.840 0.225 0.000 0.809 46 L CB 0.580 42.761 42.059 0.204 0.000 1.179 46 L HN 0.860 nan 8.230 nan 0.000 0.429 47 I N 1.156 121.837 120.570 0.185 0.000 4.082 47 I HA 0.422 4.599 4.170 0.011 0.000 0.337 47 I C 0.265 176.468 176.117 0.143 0.000 1.352 47 I CA 0.211 61.588 61.300 0.128 0.000 1.097 47 I CB 0.020 38.096 38.000 0.126 0.000 1.048 47 I HN 0.598 nan 8.210 nan 0.000 0.393 48 S N 0.479 116.314 115.700 0.226 0.000 2.656 48 S HA 0.140 4.617 4.470 0.011 0.000 0.265 48 S C -0.159 174.681 174.600 0.400 0.000 1.132 48 S CA -0.039 58.342 58.200 0.300 0.000 0.819 48 S CB 0.868 64.261 63.200 0.321 0.000 1.119 48 S HN 0.269 nan 8.310 nan 0.000 0.476 49 D N -0.300 120.366 120.400 0.443 0.000 2.378 49 D HA 0.034 4.680 4.640 0.011 0.000 0.227 49 D C 1.010 177.407 176.300 0.161 0.000 1.012 49 D CA 0.625 54.811 54.000 0.311 0.000 0.905 49 D CB -0.118 40.623 40.800 -0.099 0.000 0.895 49 D HN 0.521 nan 8.370 nan 0.000 0.532 50 R N -1.976 118.622 120.500 0.165 0.000 2.555 50 R HA 0.247 4.593 4.340 0.011 0.000 0.312 50 R C -1.129 175.054 176.300 -0.195 0.000 0.938 50 R CA -0.328 55.753 56.100 -0.033 0.000 1.112 50 R CB 0.373 30.612 30.300 -0.101 0.000 1.535 50 R HN 0.005 nan 8.270 nan 0.000 0.525 51 W N 0.186 121.551 121.300 0.109 0.000 2.656 51 W HA 0.602 5.268 4.660 0.010 0.000 0.327 51 W C -0.883 175.705 176.519 0.116 0.000 1.041 51 W CA -0.772 56.634 57.345 0.102 0.000 1.229 51 W CB 2.009 31.513 29.460 0.074 0.000 1.397 51 W HN -0.359 nan 8.180 nan 0.000 0.479 52 V N 4.839 124.964 119.914 0.352 0.000 2.604 52 V HA 0.447 4.574 4.120 0.011 0.000 0.305 52 V C -0.817 175.454 176.094 0.296 0.000 1.043 52 V CA -1.074 61.389 62.300 0.273 0.000 0.888 52 V CB 1.577 33.517 31.823 0.195 0.000 0.995 52 V HN 0.364 nan 8.190 nan 0.000 0.429 53 L N 4.329 125.706 121.223 0.257 0.000 2.325 53 L HA 0.910 5.256 4.340 0.011 0.000 0.278 53 L C -0.050 176.949 176.870 0.215 0.000 1.023 53 L CA 0.919 55.909 54.840 0.249 0.000 0.811 53 L CB 1.952 44.147 42.059 0.227 0.000 1.249 53 L HN 0.863 nan 8.230 nan 0.000 0.431 54 T N 2.619 117.293 114.554 0.200 0.000 2.648 54 T HA 0.775 5.132 4.350 0.011 0.000 0.304 54 T C -1.447 173.312 174.700 0.099 0.000 1.312 54 T CA -0.052 62.132 62.100 0.141 0.000 1.023 54 T CB 0.956 69.887 68.868 0.104 0.000 1.612 54 T HN 0.904 nan 8.240 nan 0.000 0.487 55 A N 0.658 123.483 122.820 0.008 0.000 2.327 55 A HA 0.726 5.052 4.320 0.011 0.000 0.283 55 A C 1.524 178.994 177.584 -0.190 0.000 1.127 55 A CA 0.304 52.305 52.037 -0.060 0.000 0.810 55 A CB 0.269 19.203 19.000 -0.112 0.000 1.066 55 A HN 1.243 nan 8.150 nan 0.000 0.492 56 A N 1.353 124.011 122.820 -0.270 0.000 1.908 56 A HA -0.191 4.135 4.320 0.011 0.000 0.218 56 A C 1.823 179.117 177.584 -0.483 0.000 1.181 56 A CA 1.872 53.601 52.037 -0.513 0.000 0.627 56 A CB -1.066 17.261 19.000 -1.122 0.000 0.818 56 A HN 1.128 nan 8.150 nan 0.000 0.445 57 H N -1.778 117.084 119.070 -0.347 0.000 2.543 57 H HA -0.066 4.496 4.556 0.010 0.000 0.286 57 H C 1.715 177.059 175.328 0.026 0.000 1.037 57 H CA 1.329 57.383 56.048 0.010 0.000 1.250 57 H CB -0.662 29.213 29.762 0.188 0.000 1.373 57 H HN 0.420 nan 8.280 nan 0.000 0.580 58 c N 1.007 119.312 118.600 -0.492 0.000 2.464 58 c HA 0.223 4.799 4.570 0.011 0.000 0.278 58 c C 1.477 175.500 174.090 -0.112 0.000 1.375 58 c CA -0.163 55.982 56.329 -0.307 0.000 1.761 58 c CB -0.597 41.751 42.510 -0.270 0.000 1.944 58 c HN 0.346 nan 8.230 nan 0.000 0.509 59 L N -0.748 120.419 121.223 -0.094 0.000 2.335 59 L HA 0.442 4.788 4.340 0.011 0.000 0.268 59 L C 0.356 177.208 176.870 -0.029 0.000 1.016 59 L CA -0.100 54.711 54.840 -0.048 0.000 0.805 59 L CB 0.763 42.801 42.059 -0.034 0.000 1.311 59 L HN -0.138 nan 8.230 nan 0.000 0.456 60 T N -1.150 113.374 114.554 -0.050 0.000 2.928 60 T HA 0.121 4.477 4.350 0.011 0.000 0.284 60 T C 1.016 175.680 174.700 -0.060 0.000 1.008 60 T CA -0.620 61.445 62.100 -0.058 0.000 1.057 60 T CB 0.964 69.800 68.868 -0.053 0.000 1.018 60 T HN 0.732 nan 8.240 nan 0.000 0.493 61 E N 2.993 123.146 120.200 -0.077 0.000 2.284 61 E HA -0.217 4.139 4.350 0.011 0.000 0.200 61 E C 1.138 177.705 176.600 -0.055 0.000 1.008 61 E CA 1.418 57.773 56.400 -0.075 0.000 0.829 61 E CB -0.386 29.251 29.700 -0.106 0.000 0.744 61 E HN 0.550 nan 8.360 nan 0.000 0.491 62 N N 1.033 119.702 118.700 -0.051 0.000 2.409 62 N HA -0.061 4.685 4.740 0.011 0.000 0.179 62 N C 0.906 176.394 175.510 -0.037 0.000 1.032 62 N CA 1.041 54.066 53.050 -0.041 0.000 0.898 62 N CB 0.101 38.564 38.487 -0.040 0.000 0.971 62 N HN 0.200 nan 8.380 nan 0.000 0.441 63 D N -0.290 120.086 120.400 -0.041 0.000 2.347 63 D HA 0.062 4.709 4.640 0.011 0.000 0.213 63 D C 0.343 176.618 176.300 -0.041 0.000 0.985 63 D CA 0.386 54.359 54.000 -0.044 0.000 0.879 63 D CB 0.521 41.290 40.800 -0.051 0.000 0.919 63 D HN 0.250 nan 8.370 nan 0.000 0.526 64 L N -0.232 120.975 121.223 -0.026 0.000 2.286 64 L HA 0.600 4.947 4.340 0.011 0.000 0.265 64 L C -0.269 176.616 176.870 0.025 0.000 1.012 64 L CA -0.960 53.878 54.840 -0.003 0.000 0.818 64 L CB 1.752 43.811 42.059 0.000 0.000 1.337 64 L HN -0.297 nan 8.230 nan 0.000 0.438 65 L N 0.600 121.866 121.223 0.071 0.000 2.415 65 L HA 0.725 5.071 4.340 0.011 0.000 0.256 65 L C -1.140 175.795 176.870 0.109 0.000 1.010 65 L CA -1.070 53.824 54.840 0.089 0.000 0.826 65 L CB 2.666 44.804 42.059 0.133 0.000 1.405 65 L HN 0.400 nan 8.230 nan 0.000 0.410 66 V N -0.797 119.166 119.914 0.082 0.000 2.540 66 V HA 0.644 4.770 4.120 0.011 0.000 0.302 66 V C -0.631 175.498 176.094 0.058 0.000 1.035 66 V CA -0.783 61.569 62.300 0.086 0.000 0.873 66 V CB 1.603 33.479 31.823 0.088 0.000 0.992 66 V HN 0.710 nan 8.190 nan 0.000 0.428 67 R N 4.580 125.100 120.500 0.033 0.000 2.310 67 R HA 0.754 5.100 4.340 0.011 0.000 0.324 67 R C -1.043 175.279 176.300 0.036 0.000 0.955 67 R CA -0.446 55.640 56.100 -0.024 0.000 0.830 67 R CB 1.781 31.974 30.300 -0.177 0.000 1.154 67 R HN 0.765 nan 8.270 nan 0.000 0.458 68 I N 0.303 120.910 120.570 0.061 0.000 2.648 68 I HA 0.437 4.613 4.170 0.011 0.000 0.304 68 I C 1.120 177.291 176.117 0.090 0.000 1.009 68 I CA -0.618 60.746 61.300 0.107 0.000 1.114 68 I CB 1.981 40.057 38.000 0.127 0.000 1.293 68 I HN 0.836 nan 8.210 nan 0.000 0.449 69 G N 2.717 111.590 108.800 0.122 0.000 2.147 69 G HA2 -0.235 3.731 3.960 0.011 0.000 0.244 69 G HA3 -0.235 3.731 3.960 0.011 0.000 0.244 69 G C 0.100 175.041 174.900 0.069 0.000 1.005 69 G CA -0.207 44.965 45.100 0.120 0.000 0.713 69 G HN 0.606 nan 8.290 nan 0.000 0.515 70 K N -1.249 119.235 120.400 0.139 0.000 2.118 70 K HA 0.571 4.898 4.320 0.011 0.000 0.264 70 K C 0.776 177.611 176.600 0.391 0.000 1.000 70 K CA -0.286 56.096 56.287 0.157 0.000 0.929 70 K CB 1.107 33.620 32.500 0.023 0.000 1.021 70 K HN 0.355 nan 8.250 nan 0.000 0.463 71 H N -0.289 118.904 119.070 0.206 0.000 1.955 71 H HA 0.114 4.674 4.556 0.007 0.000 0.196 71 H C 0.100 175.631 175.328 0.338 0.000 0.891 71 H CA 0.236 56.427 56.048 0.239 0.000 1.001 71 H CB 0.241 30.047 29.762 0.073 0.000 1.195 71 H HN 0.464 nan 8.280 nan 0.000 0.384 72 S N 0.843 116.601 115.700 0.097 0.000 2.549 72 S HA 0.067 4.544 4.470 0.011 0.000 0.283 72 S C 1.481 176.027 174.600 -0.090 0.000 1.320 72 S CA -0.133 58.061 58.200 -0.010 0.000 1.058 72 S CB 0.811 63.996 63.200 -0.025 0.000 0.882 72 S HN 0.563 nan 8.310 nan 0.000 0.498 73 R N 2.058 122.494 120.500 -0.106 0.000 2.062 73 R HA -0.063 4.283 4.340 0.011 0.000 0.229 73 R C 2.092 178.185 176.300 -0.345 0.000 1.128 73 R CA 2.091 57.935 56.100 -0.427 0.000 0.960 73 R CB -0.812 29.430 30.300 -0.097 0.000 0.855 73 R HN 0.867 nan 8.270 nan 0.000 0.432 74 T N -1.773 112.684 114.554 -0.162 0.000 3.031 74 T HA 0.182 4.539 4.350 0.011 0.000 0.254 74 T C 0.912 175.555 174.700 -0.096 0.000 1.060 74 T CA -0.248 61.787 62.100 -0.108 0.000 1.135 74 T CB -0.012 68.831 68.868 -0.041 0.000 0.896 74 T HN 0.098 nan 8.240 nan 0.000 0.472 75 R N 0.903 121.351 120.500 -0.087 0.000 2.643 75 R HA 0.337 4.684 4.340 0.011 0.000 0.270 75 R C -0.072 176.184 176.300 -0.072 0.000 1.061 75 R CA -0.470 55.595 56.100 -0.059 0.000 1.107 75 R CB 0.298 30.564 30.300 -0.057 0.000 0.999 75 R HN 0.385 nan 8.270 nan 0.000 0.460 76 Y N 1.588 121.808 120.300 -0.134 0.000 2.488 76 Y HA 0.417 4.973 4.550 0.011 0.000 0.385 76 Y C -0.155 175.672 175.900 -0.123 0.000 1.371 76 Y CA -0.782 57.225 58.100 -0.154 0.000 1.712 76 Y CB 0.875 39.260 38.460 -0.125 0.000 1.715 76 Y HN 0.452 nan 8.280 nan 0.000 0.607 77 R N 0.892 120.922 120.500 -0.782 0.000 2.644 77 R HA 0.176 4.522 4.340 0.011 0.000 0.257 77 R C -0.870 175.255 176.300 -0.292 0.000 1.082 77 R CA -0.190 55.578 56.100 -0.554 0.000 0.927 77 R CB 0.874 31.030 30.300 -0.240 0.000 1.258 77 R HN 0.902 nan 8.270 nan 0.000 0.459 78 N N 1.486 120.072 118.700 -0.190 0.000 2.936 78 N HA -0.216 4.530 4.740 0.011 0.000 0.236 78 N C 0.313 175.740 175.510 -0.138 0.000 0.930 78 N CA 1.817 54.801 53.050 -0.109 0.000 0.966 78 N CB -0.691 37.750 38.487 -0.077 0.000 1.090 78 N HN 0.464 nan 8.380 nan 0.000 0.592 79 I N 0.313 120.733 120.570 -0.250 0.000 3.650 79 I HA 0.055 4.232 4.170 0.011 0.000 0.261 79 I C 1.311 177.280 176.117 -0.247 0.000 1.154 79 I CA 0.539 61.613 61.300 -0.378 0.000 1.418 79 I CB -0.762 36.887 38.000 -0.586 0.000 1.539 79 I HN 0.248 nan 8.210 nan 0.000 0.449 80 E N 2.636 122.687 120.200 -0.248 0.000 2.345 80 E HA 0.322 4.678 4.350 0.011 0.000 0.259 80 E C -0.412 176.151 176.600 -0.062 0.000 1.117 80 E CA -0.547 55.769 56.400 -0.139 0.000 0.913 80 E CB 1.472 31.065 29.700 -0.179 0.000 1.057 80 E HN -0.028 nan 8.360 nan 0.000 0.432 81 K N 2.244 122.648 120.400 0.005 0.000 2.463 81 K HA 0.377 4.703 4.320 0.011 0.000 0.255 81 K C -1.627 175.002 176.600 0.048 0.000 0.942 81 K CA -0.445 55.869 56.287 0.044 0.000 0.814 81 K CB 1.205 33.748 32.500 0.071 0.000 1.122 81 K HN 0.618 nan 8.250 nan 0.000 0.425 82 I N 3.459 124.066 120.570 0.060 0.000 2.312 82 I HA 0.302 4.479 4.170 0.011 0.000 0.290 82 I C -0.457 175.684 176.117 0.040 0.000 1.008 82 I CA -0.563 60.764 61.300 0.045 0.000 1.226 82 I CB 1.781 39.807 38.000 0.044 0.000 1.371 82 I HN 0.538 nan 8.210 nan 0.000 0.468 83 S N 6.869 122.592 115.700 0.039 0.000 2.532 83 S HA 0.637 5.113 4.470 0.011 0.000 0.301 83 S C -0.238 174.373 174.600 0.019 0.000 1.083 83 S CA -0.796 57.421 58.200 0.027 0.000 1.025 83 S CB 1.984 65.203 63.200 0.031 0.000 1.056 83 S HN 0.458 nan 8.310 nan 0.000 0.494 84 M N 2.251 121.852 119.600 0.002 0.000 2.359 84 M HA 0.458 4.945 4.480 0.011 0.000 0.322 84 M C -0.863 175.420 176.300 -0.028 0.000 1.166 84 M CA -0.448 54.847 55.300 -0.008 0.000 1.067 84 M CB 0.565 33.156 32.600 -0.015 0.000 1.523 84 M HN 0.371 nan 8.290 nan 0.000 0.467 85 L N 1.027 122.227 121.223 -0.037 0.000 2.307 85 L HA 0.269 4.615 4.340 0.011 0.000 0.282 85 L C 0.991 177.808 176.870 -0.089 0.000 1.051 85 L CA -0.248 54.552 54.840 -0.066 0.000 0.804 85 L CB 1.269 43.293 42.059 -0.058 0.000 1.197 85 L HN 0.794 nan 8.230 nan 0.000 0.431 86 E N 2.176 122.301 120.200 -0.123 0.000 2.127 86 E HA 0.015 4.371 4.350 0.011 0.000 0.191 86 E C 0.072 176.578 176.600 -0.155 0.000 0.964 86 E CA 0.646 56.973 56.400 -0.122 0.000 0.832 86 E CB 0.588 30.209 29.700 -0.132 0.000 0.790 86 E HN 0.451 nan 8.360 nan 0.000 0.465 87 K N 0.242 120.514 120.400 -0.213 0.000 2.578 87 K HA 0.338 4.664 4.320 0.011 0.000 0.269 87 K C -1.617 174.734 176.600 -0.415 0.000 0.941 87 K CA -0.522 55.552 56.287 -0.354 0.000 0.847 87 K CB 1.265 33.485 32.500 -0.466 0.000 1.397 87 K HN 0.242 nan 8.250 nan 0.000 0.422 88 I N -0.118 120.155 120.570 -0.495 0.000 2.603 88 I HA 0.665 4.841 4.170 0.011 0.000 0.300 88 I C -1.256 174.564 176.117 -0.496 0.000 1.017 88 I CA -0.894 60.232 61.300 -0.291 0.000 1.098 88 I CB 1.690 39.628 38.000 -0.104 0.000 1.279 88 I HN 0.509 nan 8.210 nan 0.000 0.437 89 Y N 4.966 125.370 120.300 0.174 0.000 2.406 89 Y HA 0.647 5.204 4.550 0.010 0.000 0.340 89 Y C -0.388 175.777 175.900 0.442 0.000 0.975 89 Y CA -0.730 57.539 58.100 0.282 0.000 1.056 89 Y CB 2.079 40.709 38.460 0.283 0.000 1.210 89 Y HN 0.420 nan 8.280 nan 0.000 0.448 90 I N 3.079 123.922 120.570 0.454 0.000 2.433 90 I HA 0.202 4.378 4.170 0.011 0.000 0.292 90 I C -0.011 176.138 176.117 0.054 0.000 1.001 90 I CA -1.024 60.409 61.300 0.222 0.000 1.119 90 I CB 1.205 39.283 38.000 0.131 0.000 1.289 90 I HN 0.652 nan 8.210 nan 0.000 0.438 91 H N 8.222 126.908 119.070 -0.640 0.000 3.167 91 H HA -0.024 4.539 4.556 0.011 0.000 0.306 91 H C -1.815 173.357 175.328 -0.259 0.000 0.965 91 H CA -0.618 54.814 56.048 -1.028 0.000 1.408 91 H CB 1.104 30.277 29.762 -0.982 0.000 1.406 91 H HN 0.341 nan 8.280 nan 0.000 0.576 92 P HA -0.107 nan 4.420 nan 0.000 0.218 92 P C 0.668 178.081 177.300 0.189 0.000 1.146 92 P CA 1.547 64.696 63.100 0.081 0.000 0.813 92 P CB 0.189 31.916 31.700 0.045 0.000 0.778 93 R N -2.469 118.264 120.500 0.389 0.000 2.507 93 R HA 0.126 4.472 4.340 0.011 0.000 0.298 93 R C 0.181 176.540 176.300 0.098 0.000 0.999 93 R CA -0.588 55.639 56.100 0.211 0.000 1.082 93 R CB -0.402 30.006 30.300 0.179 0.000 1.246 93 R HN 0.166 nan 8.270 nan 0.000 0.553 94 Y N 1.855 122.180 120.300 0.041 0.000 2.721 94 Y HA -0.035 4.522 4.550 0.011 0.000 0.329 94 Y C -0.132 175.768 175.900 -0.001 0.000 1.211 94 Y CA -0.677 57.414 58.100 -0.016 0.000 1.512 94 Y CB 0.159 38.659 38.460 0.067 0.000 1.249 94 Y HN -0.092 nan 8.280 nan 0.000 0.549 95 N N 8.531 127.011 118.700 -0.366 0.000 2.801 95 N HA 0.059 4.805 4.740 0.011 0.000 0.235 95 N C -0.449 174.634 175.510 -0.711 0.000 1.069 95 N CA -0.726 51.984 53.050 -0.568 0.000 0.946 95 N CB -0.183 38.098 38.487 -0.343 0.000 1.212 95 N HN 0.796 nan 8.380 nan 0.000 0.509 96 W N 3.767 124.513 121.300 -0.923 0.000 2.564 96 W HA 0.207 4.873 4.660 0.010 0.000 0.447 96 W C 0.872 177.206 176.519 -0.309 0.000 0.701 96 W CA -0.602 56.380 57.345 -0.605 0.000 2.223 96 W CB -0.753 28.399 29.460 -0.513 0.000 0.990 96 W HN 0.550 nan 8.180 nan 0.000 0.698 97 E N 3.347 123.309 120.200 -0.397 0.000 2.239 97 E HA -0.364 3.992 4.350 0.011 0.000 0.240 97 E C 0.909 177.303 176.600 -0.344 0.000 1.079 97 E CA 3.136 59.349 56.400 -0.312 0.000 0.991 97 E CB -0.291 29.240 29.700 -0.282 0.000 0.863 97 E HN 0.435 nan 8.360 nan 0.000 0.491 98 N N -0.645 117.836 118.700 -0.365 0.000 2.299 98 N HA 0.114 4.861 4.740 0.011 0.000 0.246 98 N C 0.050 175.289 175.510 -0.451 0.000 1.254 98 N CA 0.114 52.858 53.050 -0.511 0.000 0.879 98 N CB 0.242 38.468 38.487 -0.436 0.000 1.214 98 N HN 0.380 nan 8.380 nan 0.000 0.510 99 L N -0.630 120.438 121.223 -0.258 0.000 3.865 99 L HA -0.232 4.114 4.340 0.011 0.000 0.408 99 L C -0.480 176.459 176.870 0.116 0.000 1.209 99 L CA 0.618 55.467 54.840 0.016 0.000 0.940 99 L CB -1.645 40.429 42.059 0.025 0.000 1.971 99 L HN 0.287 nan 8.230 nan 0.000 0.899 100 D N 1.220 121.613 120.400 -0.011 0.000 2.488 100 D HA 0.157 4.803 4.640 0.011 0.000 0.238 100 D C 0.991 177.326 176.300 0.059 0.000 1.138 100 D CA 0.500 54.509 54.000 0.015 0.000 0.873 100 D CB 0.421 41.180 40.800 -0.069 0.000 1.183 100 D HN 0.211 nan 8.370 nan 0.000 0.458 101 R N 1.520 122.025 120.500 0.007 0.000 3.332 101 R HA -0.202 4.144 4.340 0.011 0.000 0.263 101 R C -0.707 175.604 176.300 0.017 0.000 1.053 101 R CA 0.520 56.541 56.100 -0.132 0.000 0.705 101 R CB -1.528 28.477 30.300 -0.492 0.000 1.166 101 R HN 0.413 nan 8.270 nan 0.000 0.427 102 D N 1.311 121.790 120.400 0.131 0.000 2.600 102 D HA 0.250 4.897 4.640 0.011 0.000 0.226 102 D C -0.236 176.075 176.300 0.019 0.000 1.119 102 D CA 0.261 54.319 54.000 0.098 0.000 1.051 102 D CB 0.064 41.020 40.800 0.261 0.000 1.106 102 D HN 0.382 nan 8.370 nan 0.000 0.491 103 I N 0.873 121.399 120.570 -0.073 0.000 2.722 103 I HA 0.666 4.842 4.170 0.011 0.000 0.295 103 I C -1.612 174.518 176.117 0.021 0.000 1.161 103 I CA -0.580 60.743 61.300 0.037 0.000 1.032 103 I CB 1.737 39.823 38.000 0.142 0.000 1.244 103 I HN 0.226 nan 8.210 nan 0.000 0.421 104 A N 6.997 129.949 122.820 0.220 0.000 2.587 104 A HA 0.857 5.184 4.320 0.011 0.000 0.293 104 A C -2.107 175.760 177.584 0.472 0.000 1.087 104 A CA -0.547 51.706 52.037 0.360 0.000 0.692 104 A CB 1.744 20.834 19.000 0.150 0.000 1.291 104 A HN 0.631 nan 8.150 nan 0.000 0.407 105 L N 0.637 122.199 121.223 0.564 0.000 2.370 105 L HA 0.722 5.068 4.340 0.011 0.000 0.266 105 L C -0.696 176.476 176.870 0.503 0.000 1.002 105 L CA -0.374 54.776 54.840 0.517 0.000 0.818 105 L CB 2.259 44.599 42.059 0.469 0.000 1.325 105 L HN 0.772 nan 8.230 nan 0.000 0.418 106 M N 3.070 122.916 119.600 0.409 0.000 2.151 106 M HA 0.376 4.863 4.480 0.011 0.000 0.290 106 M C -0.894 175.415 176.300 0.015 0.000 0.965 106 M CA -0.449 54.966 55.300 0.192 0.000 0.930 106 M CB 2.327 34.994 32.600 0.112 0.000 1.560 106 M HN 0.342 nan 8.290 nan 0.000 0.438 107 K N 4.031 124.267 120.400 -0.273 0.000 2.227 107 K HA 0.567 4.893 4.320 0.011 0.000 0.280 107 K C -0.922 175.446 176.600 -0.387 0.000 1.041 107 K CA -0.447 55.374 56.287 -0.776 0.000 0.905 107 K CB 0.943 32.758 32.500 -1.143 0.000 1.068 107 K HN 0.711 nan 8.250 nan 0.000 0.470 108 L N 4.426 125.454 121.223 -0.324 0.000 2.452 108 L HA 0.088 4.434 4.340 0.011 0.000 0.267 108 L C 1.640 178.416 176.870 -0.157 0.000 1.188 108 L CA -0.134 54.607 54.840 -0.164 0.000 0.821 108 L CB 0.484 42.487 42.059 -0.093 0.000 1.102 108 L HN 0.700 nan 8.230 nan 0.000 0.470 109 K N 1.209 121.551 120.400 -0.097 0.000 2.103 109 K HA -0.125 4.201 4.320 0.011 0.000 0.207 109 K C 0.064 176.624 176.600 -0.066 0.000 1.048 109 K CA 1.452 57.693 56.287 -0.076 0.000 0.930 109 K CB 0.027 32.497 32.500 -0.050 0.000 0.716 109 K HN 0.576 nan 8.250 nan 0.000 0.444 110 K N -0.004 120.362 120.400 -0.058 0.000 2.532 110 K HA 0.342 4.668 4.320 0.011 0.000 0.265 110 K C -3.088 173.486 176.600 -0.042 0.000 0.948 110 K CA -2.033 54.227 56.287 -0.046 0.000 0.842 110 K CB 1.855 34.337 32.500 -0.029 0.000 1.392 110 K HN -0.305 nan 8.250 nan 0.000 0.436 111 P HA -0.043 nan 4.420 nan 0.000 0.267 111 P C -0.096 177.185 177.300 -0.032 0.000 1.200 111 P CA -0.454 62.623 63.100 -0.038 0.000 0.772 111 P CB 0.667 32.333 31.700 -0.057 0.000 0.855 112 V N -0.875 119.036 119.914 -0.005 0.000 2.612 112 V HA 0.782 4.909 4.120 0.011 0.000 0.301 112 V C 0.132 176.197 176.094 -0.049 0.000 1.046 112 V CA -1.342 60.973 62.300 0.025 0.000 0.946 112 V CB 0.993 32.885 31.823 0.115 0.000 1.003 112 V HN 0.681 nan 8.190 nan 0.000 0.459 113 A N 3.658 126.463 122.820 -0.024 0.000 2.354 113 A HA 0.730 5.056 4.320 0.011 0.000 0.269 113 A C -0.307 177.345 177.584 0.113 0.000 1.109 113 A CA -0.313 51.677 52.037 -0.078 0.000 0.800 113 A CB -0.072 18.916 19.000 -0.020 0.000 1.045 113 A HN 0.672 nan 8.150 nan 0.000 0.489 114 F N 1.154 121.135 119.950 0.052 0.000 2.378 114 F HA 0.563 5.097 4.527 0.012 0.000 0.319 114 F C 1.296 177.145 175.800 0.082 0.000 1.155 114 F CA -0.210 57.834 58.000 0.075 0.000 1.157 114 F CB 1.050 40.096 39.000 0.078 0.000 1.252 114 F HN 0.783 nan 8.300 nan 0.000 0.550 115 S N -0.864 115.016 115.700 0.301 0.000 2.757 115 S HA 0.326 4.803 4.470 0.011 0.000 0.285 115 S C -0.022 174.584 174.600 0.011 0.000 1.196 115 S CA -0.751 57.537 58.200 0.147 0.000 0.856 115 S CB 1.241 64.547 63.200 0.177 0.000 1.212 115 S HN 0.337 nan 8.310 nan 0.000 0.516 116 D N 0.046 120.316 120.400 -0.218 0.000 2.263 116 D HA 0.039 4.685 4.640 0.011 0.000 0.208 116 D C 0.853 176.835 176.300 -0.530 0.000 0.971 116 D CA 1.528 55.243 54.000 -0.474 0.000 0.867 116 D CB -0.295 40.031 40.800 -0.790 0.000 0.929 116 D HN 0.618 nan 8.370 nan 0.000 0.492 117 Y N -0.640 119.650 120.300 -0.016 0.000 2.458 117 Y HA 0.356 4.911 4.550 0.009 0.000 0.254 117 Y C 0.751 176.639 175.900 -0.021 0.000 1.120 117 Y CA -0.201 57.876 58.100 -0.037 0.000 1.282 117 Y CB 0.670 39.114 38.460 -0.026 0.000 1.109 117 Y HN -0.199 nan 8.280 nan 0.000 0.526 118 I N 1.139 121.797 120.570 0.147 0.000 2.439 118 I HA 0.307 4.484 4.170 0.011 0.000 0.283 118 I C -0.904 175.249 176.117 0.060 0.000 1.023 118 I CA -0.444 60.936 61.300 0.133 0.000 1.100 118 I CB 1.343 39.474 38.000 0.217 0.000 1.238 118 I HN 0.128 nan 8.210 nan 0.000 0.445 119 H N 7.287 126.252 119.070 -0.175 0.000 3.086 119 H HA 0.348 4.910 4.556 0.011 0.000 0.353 119 H C -2.979 172.272 175.328 -0.127 0.000 1.134 119 H CA -1.318 54.503 56.048 -0.378 0.000 1.248 119 H CB 3.485 33.144 29.762 -0.171 0.000 1.878 119 H HN 0.211 nan 8.280 nan 0.000 0.527 120 P HA 0.053 nan 4.420 nan 0.000 0.274 120 P C -0.242 177.113 177.300 0.093 0.000 1.231 120 P CA -0.233 62.803 63.100 -0.107 0.000 0.790 120 P CB 1.822 33.391 31.700 -0.219 0.000 0.951 121 V N 2.664 122.541 119.914 -0.061 0.000 2.837 121 V HA 0.285 4.412 4.120 0.011 0.000 0.310 121 V C -0.143 175.757 176.094 -0.322 0.000 1.059 121 V CA -0.494 61.485 62.300 -0.535 0.000 1.004 121 V CB 1.322 32.526 31.823 -1.032 0.000 1.045 121 V HN 0.681 nan 8.190 nan 0.000 0.465 122 c N 5.385 123.727 118.600 -0.429 0.000 2.459 122 c HA 0.532 5.109 4.570 0.011 0.000 0.374 122 c C -0.130 173.875 174.090 -0.141 0.000 1.241 122 c CA -0.810 55.303 56.329 -0.361 0.000 2.352 122 c CB 0.472 42.470 42.510 -0.853 0.000 2.490 122 c HN 0.644 nan 8.230 nan 0.000 0.583 123 L N 4.723 125.972 121.223 0.044 0.000 2.309 123 L HA 0.494 4.841 4.340 0.011 0.000 0.282 123 L C -1.818 175.284 176.870 0.386 0.000 1.036 123 L CA -2.061 52.891 54.840 0.187 0.000 0.806 123 L CB 0.682 42.822 42.059 0.135 0.000 1.220 123 L HN 0.479 nan 8.230 nan 0.000 0.429 124 P HA 0.111 nan 4.420 nan 0.000 0.271 124 P C -1.059 176.390 177.300 0.249 0.000 1.216 124 P CA -0.334 62.925 63.100 0.265 0.000 0.776 124 P CB 0.756 32.523 31.700 0.111 0.000 0.881 125 D N 2.458 122.887 120.400 0.047 0.000 2.432 125 D HA 0.120 4.767 4.640 0.011 0.000 0.258 125 D C 1.045 177.256 176.300 -0.149 0.000 1.146 125 D CA -0.748 53.305 54.000 0.088 0.000 1.015 125 D CB 1.401 42.220 40.800 0.031 0.000 1.107 125 D HN 0.148 nan 8.370 nan 0.000 0.529 126 R N 0.548 121.018 120.500 -0.051 0.000 2.083 126 R HA -0.197 4.150 4.340 0.011 0.000 0.237 126 R C 1.740 177.793 176.300 -0.412 0.000 1.137 126 R CA 1.750 57.632 56.100 -0.363 0.000 0.951 126 R CB -0.575 29.752 30.300 0.045 0.000 0.851 126 R HN 0.602 nan 8.270 nan 0.000 0.434 127 E N -0.604 119.457 120.200 -0.231 0.000 2.077 127 E HA -0.079 4.277 4.350 0.011 0.000 0.193 127 E C 0.358 176.797 176.600 -0.270 0.000 0.989 127 E CA 1.416 57.692 56.400 -0.207 0.000 0.800 127 E CB -0.072 29.548 29.700 -0.133 0.000 0.746 127 E HN 0.200 nan 8.360 nan 0.000 0.452 128 T N 1.394 115.746 114.554 -0.335 0.000 4.216 128 T HA 0.009 4.365 4.350 0.011 0.000 0.221 128 T C 0.165 174.626 174.700 -0.399 0.000 0.939 128 T CA 0.503 62.356 62.100 -0.412 0.000 1.218 128 T CB -0.421 68.033 68.868 -0.690 0.000 1.266 128 T HN 0.118 nan 8.240 nan 0.000 0.917 129 S N 0.316 115.900 115.700 -0.193 0.000 3.084 129 S HA -0.178 4.298 4.470 0.011 0.000 0.277 129 S C 0.725 175.277 174.600 -0.080 0.000 1.295 129 S CA -0.020 58.107 58.200 -0.123 0.000 1.170 129 S CB -1.844 61.294 63.200 -0.104 0.000 1.412 129 S HN 0.806 nan 8.310 nan 0.000 0.669 130 L N 0.392 121.449 121.223 -0.276 0.000 3.901 130 L HA -0.268 4.079 4.340 0.011 0.000 0.510 130 L C 0.346 176.970 176.870 -0.411 0.000 1.036 130 L CA 1.006 55.632 54.840 -0.358 0.000 0.745 130 L CB -0.733 41.130 42.059 -0.328 0.000 1.070 130 L HN 0.432 nan 8.230 nan 0.000 0.723 131 Q N 1.102 120.556 119.800 -0.577 0.000 2.397 131 Q HA 0.649 4.995 4.340 0.011 0.000 0.275 131 Q C -0.076 175.637 176.000 -0.479 0.000 1.090 131 Q CA -0.527 54.855 55.803 -0.702 0.000 0.809 131 Q CB 2.139 30.044 28.738 -1.388 0.000 1.362 131 Q HN 0.443 nan 8.270 nan 0.000 0.431 132 A N 0.342 122.985 122.820 -0.296 0.000 2.546 132 A HA 0.432 4.758 4.320 0.011 0.000 0.243 132 A C 1.222 178.785 177.584 -0.036 0.000 1.063 132 A CA 1.348 53.296 52.037 -0.149 0.000 0.757 132 A CB -0.588 18.344 19.000 -0.114 0.000 0.991 132 A HN 1.096 nan 8.150 nan 0.000 0.503 133 G N 0.983 109.799 108.800 0.026 0.000 2.284 133 G HA2 -0.233 3.733 3.960 0.011 0.000 0.230 133 G HA3 -0.233 3.733 3.960 0.011 0.000 0.230 133 G C 0.087 175.116 174.900 0.215 0.000 1.021 133 G CA 0.290 45.459 45.100 0.116 0.000 0.619 133 G HN 0.782 nan 8.290 nan 0.000 0.510 134 Y N 2.511 122.772 120.300 -0.065 0.000 2.465 134 Y HA 0.478 5.034 4.550 0.011 0.000 0.331 134 Y C 1.248 177.119 175.900 -0.048 0.000 1.102 134 Y CA -0.435 57.625 58.100 -0.066 0.000 1.358 134 Y CB 0.517 38.923 38.460 -0.091 0.000 1.213 134 Y HN 0.144 nan 8.280 nan 0.000 0.525 135 K N 2.110 122.539 120.400 0.049 0.000 2.174 135 K HA 0.596 4.922 4.320 0.011 0.000 0.275 135 K C 0.439 176.993 176.600 -0.077 0.000 1.015 135 K CA -0.398 55.887 56.287 -0.003 0.000 0.933 135 K CB 1.087 33.568 32.500 -0.031 0.000 1.025 135 K HN 0.862 nan 8.250 nan 0.000 0.463 136 G N 1.088 109.751 108.800 -0.227 0.000 2.685 136 G HA2 0.505 4.472 3.960 0.011 0.000 0.298 136 G HA3 0.505 4.472 3.960 0.011 0.000 0.298 136 G C -1.414 173.081 174.900 -0.676 0.000 1.277 136 G CA -0.692 43.937 45.100 -0.786 0.000 0.986 136 G HN 0.532 nan 8.290 nan 0.000 0.487 137 R N -0.110 120.011 120.500 -0.632 0.000 2.480 137 R HA 0.610 4.956 4.340 0.011 0.000 0.306 137 R C -1.454 174.685 176.300 -0.268 0.000 0.958 137 R CA -0.417 55.508 56.100 -0.291 0.000 0.861 137 R CB 1.862 32.118 30.300 -0.074 0.000 1.171 137 R HN 0.307 nan 8.270 nan 0.000 0.445 138 V N 3.517 123.367 119.914 -0.107 0.000 2.513 138 V HA 0.527 4.653 4.120 0.011 0.000 0.299 138 V C -0.183 175.915 176.094 0.008 0.000 1.035 138 V CA -0.610 61.719 62.300 0.048 0.000 0.889 138 V CB 1.847 33.803 31.823 0.222 0.000 0.988 138 V HN 0.999 nan 8.190 nan 0.000 0.440 139 T N 0.573 115.128 114.554 0.001 0.000 2.900 139 T HA 0.951 5.308 4.350 0.011 0.000 0.295 139 T C -0.199 174.415 174.700 -0.144 0.000 1.044 139 T CA -0.357 61.674 62.100 -0.116 0.000 0.995 139 T CB 2.125 70.883 68.868 -0.183 0.000 1.072 139 T HN 1.395 nan 8.240 nan 0.000 0.473 140 G N -0.160 108.464 108.800 -0.294 0.000 2.328 140 G HA2 0.410 4.376 3.960 0.011 0.000 0.295 140 G HA3 0.410 4.376 3.960 0.011 0.000 0.295 140 G C -1.263 173.440 174.900 -0.330 0.000 1.413 140 G CA -0.858 44.080 45.100 -0.271 0.000 0.817 140 G HN 0.667 nan 8.290 nan 0.000 0.546 141 W N 1.137 122.452 121.300 0.026 0.000 3.102 141 W HA 0.369 5.034 4.660 0.009 0.000 0.401 141 W C 1.146 177.674 176.519 0.015 0.000 1.070 141 W CA -0.174 57.176 57.345 0.008 0.000 1.921 141 W CB 0.816 30.280 29.460 0.007 0.000 1.118 141 W HN 0.824 nan 8.180 nan 0.000 0.647 142 G N 1.182 110.089 108.800 0.179 0.000 2.683 142 G HA2 -0.039 3.927 3.960 0.011 0.000 0.260 142 G HA3 -0.039 3.927 3.960 0.011 0.000 0.260 142 G C 0.204 175.148 174.900 0.074 0.000 1.238 142 G CA -0.507 44.663 45.100 0.118 0.000 0.934 142 G HN 0.117 nan 8.290 nan 0.000 0.534 143 N N -0.820 117.901 118.700 0.036 0.000 2.353 143 N HA -0.038 4.709 4.740 0.011 0.000 0.248 143 N C 1.304 176.820 175.510 0.009 0.000 1.240 143 N CA -0.274 52.779 53.050 0.006 0.000 0.862 143 N CB 0.842 39.303 38.487 -0.044 0.000 1.086 143 N HN 0.304 nan 8.380 nan 0.000 0.453 144 L N 1.420 122.648 121.223 0.009 0.000 2.492 144 L HA 0.008 4.355 4.340 0.011 0.000 0.223 144 L C 0.442 177.316 176.870 0.006 0.000 1.132 144 L CA 0.686 55.533 54.840 0.012 0.000 0.850 144 L CB -0.435 41.633 42.059 0.015 0.000 0.966 144 L HN 0.676 nan 8.230 nan 0.000 0.454 145 K N -1.968 118.426 120.400 -0.009 0.000 2.658 145 K HA 0.227 4.553 4.320 0.011 0.000 0.293 145 K C -0.968 175.599 176.600 -0.054 0.000 1.026 145 K CA -0.845 55.435 56.287 -0.012 0.000 0.871 145 K CB 0.816 33.319 32.500 0.004 0.000 1.524 145 K HN -0.255 nan 8.250 nan 0.000 0.400 146 E N 1.098 121.270 120.200 -0.047 0.000 2.498 146 E HA 0.045 4.401 4.350 0.011 0.000 0.252 146 E C -0.831 175.636 176.600 -0.222 0.000 1.025 146 E CA 0.550 56.867 56.400 -0.138 0.000 0.938 146 E CB 0.538 30.260 29.700 0.035 0.000 0.947 146 E HN 0.403 nan 8.360 nan 0.000 0.478 147 T N 4.439 118.728 114.554 -0.441 0.000 2.791 147 T HA 0.224 4.580 4.350 0.011 0.000 0.288 147 T C -0.200 174.176 174.700 -0.541 0.000 0.999 147 T CA -0.483 61.418 62.100 -0.332 0.000 0.952 147 T CB 0.434 69.183 68.868 -0.199 0.000 0.938 147 T HN 0.574 nan 8.240 nan 0.000 0.444 148 W N 1.959 123.273 121.300 0.024 0.000 2.714 148 W HA 0.177 4.844 4.660 0.012 0.000 0.353 148 W C 0.445 176.974 176.519 0.018 0.000 0.999 148 W CA -1.105 56.253 57.345 0.021 0.000 1.629 148 W CB 0.362 29.834 29.460 0.019 0.000 1.106 148 W HN 0.573 nan 8.180 nan 0.000 0.545 149 K N 0.383 120.792 120.400 0.014 0.000 2.412 149 K HA -0.133 4.193 4.320 0.011 0.000 0.245 149 K C 0.646 177.251 176.600 0.008 0.000 1.044 149 K CA 1.110 57.404 56.287 0.012 0.000 1.125 149 K CB -0.372 32.136 32.500 0.014 0.000 0.719 149 K HN 0.175 nan 8.250 nan 0.000 0.454 150 G N 2.536 111.341 108.800 0.008 0.000 2.487 150 G HA2 0.042 4.008 3.960 0.011 0.000 0.212 150 G HA3 0.042 4.008 3.960 0.011 0.000 0.212 150 G C -0.624 174.282 174.900 0.011 0.000 1.988 150 G CA -0.315 44.787 45.100 0.002 0.000 0.724 150 G HN 0.718 nan 8.290 nan 0.000 0.755 151 Q N 1.544 121.358 119.800 0.023 0.000 2.226 151 Q HA 0.503 4.849 4.340 0.011 0.000 0.256 151 Q C -2.738 173.295 176.000 0.054 0.000 0.962 151 Q CA -2.384 53.447 55.803 0.047 0.000 0.887 151 Q CB 1.823 30.594 28.738 0.055 0.000 1.282 151 Q HN 0.245 nan 8.270 nan 0.000 0.449 152 P HA 0.057 nan 4.420 nan 0.000 0.276 152 P C 0.260 177.610 177.300 0.084 0.000 1.252 152 P CA -0.250 62.893 63.100 0.071 0.000 0.802 152 P CB 1.154 32.895 31.700 0.068 0.000 1.035 153 S N 0.499 116.228 115.700 0.048 0.000 2.406 153 S HA 0.054 4.530 4.470 0.011 0.000 0.224 153 S C 0.871 175.488 174.600 0.029 0.000 1.030 153 S CA 0.795 59.014 58.200 0.032 0.000 0.958 153 S CB -0.462 62.746 63.200 0.015 0.000 0.811 153 S HN 0.452 nan 8.310 nan 0.000 0.489 154 V N -0.766 119.146 119.914 -0.004 0.000 3.141 154 V HA 0.684 4.811 4.120 0.011 0.000 0.312 154 V C -0.322 175.713 176.094 -0.098 0.000 1.157 154 V CA -1.502 60.717 62.300 -0.135 0.000 1.041 154 V CB 1.090 32.579 31.823 -0.557 0.000 1.071 154 V HN 0.226 nan 8.190 nan 0.000 0.441 155 L N 2.551 123.626 121.223 -0.246 0.000 2.578 155 L HA 0.251 4.597 4.340 0.011 0.000 0.279 155 L C 0.224 176.860 176.870 -0.390 0.000 1.227 155 L CA 1.174 55.601 54.840 -0.689 0.000 0.900 155 L CB -0.133 41.514 42.059 -0.686 0.000 1.144 155 L HN 0.834 nan 8.230 nan 0.000 0.496 156 Q N 3.826 123.401 119.800 -0.375 0.000 2.226 156 Q HA 0.584 4.930 4.340 0.011 0.000 0.256 156 Q C -1.018 174.874 176.000 -0.181 0.000 0.962 156 Q CA -0.486 55.202 55.803 -0.192 0.000 0.887 156 Q CB 2.285 30.955 28.738 -0.113 0.000 1.282 156 Q HN 0.584 nan 8.270 nan 0.000 0.449 157 V N 1.341 121.189 119.914 -0.110 0.000 2.841 157 V HA 0.780 4.907 4.120 0.011 0.000 0.310 157 V C -1.538 174.532 176.094 -0.040 0.000 1.090 157 V CA -0.658 61.585 62.300 -0.094 0.000 0.930 157 V CB 2.326 34.079 31.823 -0.116 0.000 1.014 157 V HN 0.523 nan 8.190 nan 0.000 0.425 158 V N 5.802 125.705 119.914 -0.020 0.000 2.891 158 V HA 0.636 4.762 4.120 0.011 0.000 0.304 158 V C -1.308 174.795 176.094 0.014 0.000 1.171 158 V CA -0.677 61.637 62.300 0.023 0.000 0.943 158 V CB 2.640 34.499 31.823 0.060 0.000 1.037 158 V HN 0.997 nan 8.190 nan 0.000 0.427 159 N N 5.905 124.628 118.700 0.038 0.000 2.419 159 N HA 0.730 5.477 4.740 0.011 0.000 0.277 159 N C -1.157 174.368 175.510 0.026 0.000 1.006 159 N CA -0.142 52.912 53.050 0.007 0.000 0.923 159 N CB 1.758 40.263 38.487 0.031 0.000 1.140 159 N HN 0.582 nan 8.380 nan 0.000 0.488 160 L N 2.668 123.863 121.223 -0.048 0.000 2.401 160 L HA 0.576 4.923 4.340 0.011 0.000 0.266 160 L C -2.404 174.405 176.870 -0.101 0.000 0.991 160 L CA -1.941 52.819 54.840 -0.134 0.000 0.818 160 L CB 3.035 45.096 42.059 0.004 0.000 1.321 160 L HN 0.273 nan 8.230 nan 0.000 0.413 161 P HA 0.262 nan 4.420 nan 0.000 0.284 161 P C -0.453 176.824 177.300 -0.039 0.000 1.253 161 P CA -0.237 62.793 63.100 -0.116 0.000 0.800 161 P CB 1.151 32.740 31.700 -0.184 0.000 0.961 162 I N 2.139 122.717 120.570 0.013 0.000 2.692 162 I HA 0.066 4.242 4.170 0.011 0.000 0.284 162 I C 0.624 176.673 176.117 -0.112 0.000 1.159 162 I CA -0.091 61.173 61.300 -0.060 0.000 1.423 162 I CB 0.618 38.529 38.000 -0.148 0.000 1.380 162 I HN 0.063 nan 8.210 nan 0.000 0.580 163 V N 5.200 125.012 119.914 -0.170 0.000 2.630 163 V HA 0.186 4.312 4.120 0.011 0.000 0.305 163 V C -0.278 175.694 176.094 -0.203 0.000 1.046 163 V CA -0.903 61.248 62.300 -0.248 0.000 0.934 163 V CB 1.800 33.315 31.823 -0.513 0.000 1.003 163 V HN 0.658 nan 8.190 nan 0.000 0.451 164 E N 2.203 122.300 120.200 -0.172 0.000 2.465 164 E HA 0.083 4.439 4.350 0.011 0.000 0.260 164 E C 1.005 177.544 176.600 -0.101 0.000 0.980 164 E CA 0.061 56.390 56.400 -0.118 0.000 0.927 164 E CB 0.310 29.957 29.700 -0.087 0.000 0.934 164 E HN 0.492 nan 8.360 nan 0.000 0.459 165 R N 4.051 124.521 120.500 -0.050 0.000 2.119 165 R HA -0.173 4.174 4.340 0.011 0.000 0.246 165 R C -0.811 175.497 176.300 0.013 0.000 1.146 165 R CA 1.783 57.885 56.100 0.003 0.000 0.962 165 R CB -0.917 29.402 30.300 0.032 0.000 0.863 165 R HN 0.489 nan 8.270 nan 0.000 0.442 166 P HA -0.135 nan 4.420 nan 0.000 0.216 166 P C 1.164 178.472 177.300 0.013 0.000 1.150 166 P CA 1.085 64.193 63.100 0.013 0.000 0.837 166 P CB 0.067 31.768 31.700 0.003 0.000 0.786 167 V N -0.990 118.903 119.914 -0.034 0.000 2.453 167 V HA -0.214 3.912 4.120 0.011 0.000 0.247 167 V C 2.517 178.583 176.094 -0.046 0.000 1.048 167 V CA 1.669 63.936 62.300 -0.055 0.000 1.049 167 V CB -1.326 30.403 31.823 -0.158 0.000 0.672 167 V HN 0.194 nan 8.190 nan 0.000 0.457 168 c N 0.301 118.854 118.600 -0.078 0.000 2.432 168 c HA -0.179 4.397 4.570 0.011 0.000 0.277 168 c C 2.819 177.088 174.090 0.298 0.000 1.249 168 c CA 1.613 57.968 56.329 0.045 0.000 1.725 168 c CB -0.887 41.628 42.510 0.007 0.000 2.028 168 c HN 0.685 nan 8.230 nan 0.000 0.477 169 K N 1.105 121.630 120.400 0.209 0.000 2.097 169 K HA -0.176 4.150 4.320 0.011 0.000 0.205 169 K C 1.535 178.232 176.600 0.161 0.000 1.050 169 K CA 2.158 58.560 56.287 0.192 0.000 0.938 169 K CB -0.399 32.173 32.500 0.119 0.000 0.718 169 K HN 0.347 nan 8.250 nan 0.000 0.442 170 D N 0.090 120.571 120.400 0.134 0.000 2.178 170 D HA -0.110 4.536 4.640 0.011 0.000 0.202 170 D C 1.672 178.070 176.300 0.163 0.000 0.974 170 D CA 1.426 55.498 54.000 0.121 0.000 0.841 170 D CB -0.023 40.833 40.800 0.094 0.000 0.953 170 D HN 0.391 nan 8.370 nan 0.000 0.478 171 S N -1.886 113.956 115.700 0.237 0.000 2.561 171 S HA 0.048 4.525 4.470 0.011 0.000 0.225 171 S C 0.552 175.313 174.600 0.268 0.000 0.977 171 S CA 0.096 58.474 58.200 0.297 0.000 0.926 171 S CB 0.097 63.600 63.200 0.504 0.000 0.769 171 S HN 0.045 nan 8.310 nan 0.000 0.533 172 T N 0.552 115.253 114.554 0.245 0.000 2.900 172 T HA 0.499 4.855 4.350 0.011 0.000 0.303 172 T C 0.106 174.875 174.700 0.115 0.000 1.142 172 T CA -0.825 61.394 62.100 0.198 0.000 1.007 172 T CB 2.118 71.137 68.868 0.253 0.000 1.156 172 T HN -0.043 nan 8.240 nan 0.000 0.490 173 R N 0.347 120.888 120.500 0.068 0.000 2.240 173 R HA 0.309 4.655 4.340 0.011 0.000 0.203 173 R C 0.529 176.813 176.300 -0.026 0.000 1.011 173 R CA 0.272 56.384 56.100 0.019 0.000 1.007 173 R CB -0.163 30.140 30.300 0.004 0.000 0.911 173 R HN 0.581 nan 8.270 nan 0.000 0.468 174 I N 1.557 122.095 120.570 -0.054 0.000 2.588 174 I HA -0.005 4.171 4.170 0.011 0.000 0.283 174 I C 0.620 176.663 176.117 -0.123 0.000 1.119 174 I CA -0.081 61.110 61.300 -0.182 0.000 1.419 174 I CB 0.642 38.380 38.000 -0.437 0.000 1.394 174 I HN 0.050 nan 8.210 nan 0.000 0.562 175 R N 6.123 126.537 120.500 -0.143 0.000 2.421 175 R HA 0.189 4.536 4.340 0.011 0.000 0.305 175 R C -0.683 175.589 176.300 -0.047 0.000 1.039 175 R CA -0.389 55.664 56.100 -0.078 0.000 1.003 175 R CB 0.297 30.542 30.300 -0.090 0.000 0.959 175 R HN 0.411 nan 8.270 nan 0.000 0.427 176 I N 3.866 124.462 120.570 0.042 0.000 2.428 176 I HA 0.191 4.368 4.170 0.011 0.000 0.296 176 I C 0.963 177.146 176.117 0.110 0.000 0.985 176 I CA -0.223 61.156 61.300 0.132 0.000 1.260 176 I CB 1.218 39.362 38.000 0.240 0.000 1.389 176 I HN 0.689 nan 8.210 nan 0.000 0.484 177 T N 0.007 114.641 114.554 0.134 0.000 2.940 177 T HA 0.385 4.742 4.350 0.011 0.000 0.288 177 T C 0.471 175.249 174.700 0.130 0.000 1.045 177 T CA -0.628 61.528 62.100 0.094 0.000 1.018 177 T CB 1.786 70.684 68.868 0.051 0.000 1.151 177 T HN 0.414 nan 8.240 nan 0.000 0.529 178 D N 0.480 120.930 120.400 0.082 0.000 2.378 178 D HA -0.002 4.645 4.640 0.011 0.000 0.222 178 D C 1.086 177.436 176.300 0.083 0.000 0.980 178 D CA 0.510 54.555 54.000 0.076 0.000 0.907 178 D CB -0.126 40.679 40.800 0.008 0.000 0.899 178 D HN 0.453 nan 8.370 nan 0.000 0.527 179 N N 0.225 118.987 118.700 0.103 0.000 2.383 179 N HA 0.053 4.799 4.740 0.011 0.000 0.192 179 N C 0.358 176.032 175.510 0.274 0.000 1.141 179 N CA 0.255 53.388 53.050 0.137 0.000 0.851 179 N CB 0.303 38.822 38.487 0.055 0.000 0.976 179 N HN 0.396 nan 8.380 nan 0.000 0.465 180 M N -0.855 118.938 119.600 0.320 0.000 2.575 180 M HA 0.583 5.069 4.480 0.011 0.000 0.284 180 M C -1.366 175.162 176.300 0.380 0.000 1.253 180 M CA -1.182 54.306 55.300 0.313 0.000 0.861 180 M CB 2.435 35.239 32.600 0.340 0.000 1.733 180 M HN -0.133 nan 8.290 nan 0.000 0.462 181 F N -0.139 119.891 119.950 0.133 0.000 2.645 181 F HA 0.900 5.433 4.527 0.009 0.000 0.310 181 F C -1.060 174.589 175.800 -0.251 0.000 1.102 181 F CA -1.259 56.715 58.000 -0.044 0.000 0.952 181 F CB 0.959 39.867 39.000 -0.154 0.000 1.326 181 F HN 1.050 nan 8.300 nan 0.000 0.456 182 c N 1.803 120.225 118.600 -0.296 0.000 2.562 182 c HA 1.027 5.604 4.570 0.011 0.000 0.332 182 c C -0.454 173.490 174.090 -0.244 0.000 1.201 182 c CA -0.031 55.878 56.329 -0.700 0.000 1.803 182 c CB 0.675 42.294 42.510 -1.485 0.000 2.328 182 c HN 1.548 nan 8.230 nan 0.000 0.500 183 A N 1.672 124.423 122.820 -0.116 0.000 2.520 183 A HA 0.729 5.055 4.320 0.011 0.000 0.298 183 A C -1.488 176.175 177.584 0.131 0.000 1.051 183 A CA -0.456 51.583 52.037 0.002 0.000 0.690 183 A CB 0.636 19.634 19.000 -0.004 0.000 1.281 183 A HN 0.892 nan 8.150 nan 0.000 0.402 184 Y N 1.179 121.600 120.300 0.202 0.000 2.336 184 Y HA 0.242 4.798 4.550 0.011 0.000 0.331 184 Y C 1.524 177.563 175.900 0.232 0.000 1.211 184 Y CA 0.287 58.495 58.100 0.180 0.000 1.346 184 Y CB 1.048 39.567 38.460 0.098 0.000 1.271 184 Y HN 0.739 nan 8.280 nan 0.000 0.538 185 K N 1.458 122.105 120.400 0.412 0.000 2.459 185 K HA 0.011 4.338 4.320 0.011 0.000 0.193 185 K C -0.075 176.641 176.600 0.193 0.000 1.030 185 K CA 0.137 56.625 56.287 0.335 0.000 1.026 185 K CB -0.013 32.652 32.500 0.274 0.000 0.809 185 K HN 0.598 nan 8.250 nan 0.000 0.504 186 K N 1.308 121.500 120.400 -0.345 0.000 4.127 186 K HA -0.262 4.064 4.320 0.011 0.000 0.554 186 K C -0.149 176.275 176.600 -0.293 0.000 2.533 186 K CA 1.099 57.071 56.287 -0.526 0.000 1.971 186 K CB -0.179 31.573 32.500 -1.247 0.000 1.601 186 K HN 0.231 nan 8.250 nan 0.000 0.443 187 R N -0.178 120.272 120.500 -0.082 0.000 3.084 187 R HA 0.771 5.117 4.340 0.011 0.000 0.234 187 R C -0.059 176.380 176.300 0.231 0.000 1.433 187 R CA -0.629 55.538 56.100 0.112 0.000 1.053 187 R CB 1.870 32.201 30.300 0.051 0.000 1.449 187 R HN 0.885 nan 8.270 nan 0.000 0.505 188 G N 0.740 109.648 108.800 0.179 0.000 2.535 188 G HA2 0.229 4.196 3.960 0.011 0.000 0.662 188 G HA3 0.229 4.196 3.960 0.011 0.000 0.662 188 G C -1.944 173.043 174.900 0.145 0.000 1.417 188 G CA -0.608 44.593 45.100 0.167 0.000 0.866 188 G HN 0.594 nan 8.290 nan 0.000 0.647 189 D N -0.591 119.880 120.400 0.117 0.000 2.798 189 D HA 0.724 5.370 4.640 0.011 0.000 0.265 189 D C 0.285 176.648 176.300 0.106 0.000 1.223 189 D CA 0.699 54.768 54.000 0.115 0.000 0.743 189 D CB 1.385 42.228 40.800 0.072 0.000 1.276 189 D HN 1.300 nan 8.370 nan 0.000 0.421 190 A N 0.195 123.084 122.820 0.116 0.000 2.259 190 A HA 0.766 5.092 4.320 0.011 0.000 0.278 190 A C -0.040 177.570 177.584 0.043 0.000 1.107 190 A CA -0.125 51.966 52.037 0.091 0.000 0.828 190 A CB 0.758 19.814 19.000 0.093 0.000 1.111 190 A HN 0.717 nan 8.150 nan 0.000 0.498 191 c N -1.420 117.202 118.600 0.037 0.000 3.320 191 c HA 0.571 5.147 4.570 0.011 0.000 0.335 191 c C -0.917 173.188 174.090 0.025 0.000 1.430 191 c CA -0.591 55.749 56.329 0.018 0.000 1.271 191 c CB 0.822 43.334 42.510 0.004 0.000 1.609 191 c HN 0.985 nan 8.230 nan 0.000 0.457 192 E N 0.729 120.926 120.200 -0.004 0.000 2.652 192 E HA 0.386 4.742 4.350 0.011 0.000 0.255 192 E C 0.965 177.588 176.600 0.039 0.000 0.952 192 E CA 2.108 58.514 56.400 0.009 0.000 0.947 192 E CB -0.043 29.620 29.700 -0.061 0.000 0.912 192 E HN 1.325 nan 8.360 nan 0.000 0.489 193 G N 3.395 112.244 108.800 0.082 0.000 2.238 193 G HA2 -0.235 3.731 3.960 0.011 0.000 0.217 193 G HA3 -0.235 3.731 3.960 0.011 0.000 0.217 193 G C 0.722 175.709 174.900 0.144 0.000 0.996 193 G CA 0.111 45.276 45.100 0.108 0.000 0.632 193 G HN 0.541 nan 8.290 nan 0.000 0.503 194 D N 1.042 121.517 120.400 0.124 0.000 2.354 194 D HA 0.218 4.865 4.640 0.011 0.000 0.209 194 D C 1.364 177.751 176.300 0.146 0.000 1.015 194 D CA 0.642 54.720 54.000 0.130 0.000 0.867 194 D CB 0.164 41.024 40.800 0.101 0.000 0.933 194 D HN 0.325 nan 8.370 nan 0.000 0.520 195 S N -0.421 115.374 115.700 0.158 0.000 2.599 195 S HA 0.216 4.693 4.470 0.011 0.000 0.303 195 S C 1.589 176.260 174.600 0.118 0.000 1.267 195 S CA 1.027 59.342 58.200 0.192 0.000 1.055 195 S CB 0.664 64.052 63.200 0.314 0.000 0.790 195 S HN 0.506 nan 8.310 nan 0.000 0.500 196 G N 2.339 111.205 108.800 0.111 0.000 2.253 196 G HA2 -0.216 3.750 3.960 0.011 0.000 0.251 196 G HA3 -0.216 3.750 3.960 0.011 0.000 0.251 196 G C 0.480 175.476 174.900 0.159 0.000 0.998 196 G CA 0.119 45.274 45.100 0.092 0.000 0.621 196 G HN 1.174 nan 8.290 nan 0.000 0.524 197 G N 1.137 110.043 108.800 0.178 0.000 2.636 197 G HA2 0.527 4.493 3.960 0.011 0.000 0.246 197 G HA3 0.527 4.493 3.960 0.011 0.000 0.246 197 G C -1.857 173.185 174.900 0.238 0.000 1.216 197 G CA 0.031 45.247 45.100 0.194 0.000 0.854 197 G HN 0.419 nan 8.290 nan 0.000 0.572 198 P HA 0.321 nan 4.420 nan 0.000 0.286 198 P C -1.375 176.098 177.300 0.288 0.000 1.261 198 P CA -0.592 62.666 63.100 0.263 0.000 0.821 198 P CB 1.458 33.299 31.700 0.235 0.000 1.013 199 F N 4.437 124.474 119.950 0.144 0.000 2.382 199 F HA 0.415 4.949 4.527 0.011 0.000 0.361 199 F C -0.674 175.182 175.800 0.094 0.000 1.109 199 F CA -0.745 57.287 58.000 0.054 0.000 1.031 199 F CB 0.778 39.716 39.000 -0.103 0.000 1.234 199 F HN 0.181 nan 8.300 nan 0.000 0.445 200 V N 4.112 123.946 119.914 -0.133 0.000 2.881 200 V HA 0.717 4.843 4.120 0.011 0.000 0.316 200 V C -0.648 175.434 176.094 -0.019 0.000 1.070 200 V CA -0.940 61.380 62.300 0.033 0.000 0.976 200 V CB 2.081 34.004 31.823 0.166 0.000 1.038 200 V HN 0.807 nan 8.190 nan 0.000 0.446 201 M N 2.273 121.939 119.600 0.110 0.000 2.446 201 M HA 0.520 5.006 4.480 0.011 0.000 0.294 201 M C -0.909 175.307 176.300 -0.140 0.000 1.158 201 M CA -0.544 54.744 55.300 -0.020 0.000 0.899 201 M CB 2.683 35.262 32.600 -0.035 0.000 1.687 201 M HN 0.795 nan 8.290 nan 0.000 0.455 202 K N 1.246 121.322 120.400 -0.540 0.000 2.248 202 K HA 0.370 4.696 4.320 0.011 0.000 0.281 202 K C 0.284 176.641 176.600 -0.405 0.000 1.054 202 K CA -0.143 55.617 56.287 -0.878 0.000 0.903 202 K CB 1.529 33.146 32.500 -1.472 0.000 1.077 202 K HN 0.744 nan 8.250 nan 0.000 0.474 203 S N 3.657 119.232 115.700 -0.208 0.000 2.163 203 S HA -0.138 4.339 4.470 0.011 0.000 0.151 203 S C 0.708 175.218 174.600 -0.151 0.000 1.382 203 S CA 1.217 59.343 58.200 -0.123 0.000 2.383 203 S CB -0.284 62.935 63.200 0.031 0.000 0.325 203 S HN 1.002 nan 8.310 nan 0.000 0.349 204 N N 1.527 120.226 118.700 -0.002 0.000 2.139 204 N HA -0.327 4.420 4.740 0.011 0.000 0.233 204 N C 0.009 175.522 175.510 0.005 0.000 1.321 204 N CA 1.657 54.719 53.050 0.020 0.000 0.801 204 N CB -2.703 35.823 38.487 0.066 0.000 1.254 204 N HN 0.761 nan 8.380 nan 0.000 0.625 205 N N -2.011 116.664 118.700 -0.042 0.000 2.708 205 N HA -0.252 4.494 4.740 0.011 0.000 0.249 205 N C -0.898 174.543 175.510 -0.115 0.000 1.097 205 N CA 0.744 53.731 53.050 -0.104 0.000 0.710 205 N CB -0.497 37.952 38.487 -0.064 0.000 1.032 205 N HN 0.571 nan 8.380 nan 0.000 0.551 206 R N -0.513 119.945 120.500 -0.070 0.000 2.598 206 R HA 0.316 4.663 4.340 0.011 0.000 0.279 206 R C -0.645 175.530 176.300 -0.208 0.000 0.984 206 R CA -0.484 55.553 56.100 -0.104 0.000 0.999 206 R CB 0.773 30.973 30.300 -0.166 0.000 1.114 206 R HN 0.101 nan 8.270 nan 0.000 0.493 207 W N 1.929 123.091 121.300 -0.231 0.000 2.316 207 W HA 0.247 4.913 4.660 0.010 0.000 0.311 207 W C -0.491 175.723 176.519 -0.509 0.000 1.217 207 W CA 0.127 57.305 57.345 -0.279 0.000 1.199 207 W CB 0.514 29.760 29.460 -0.357 0.000 1.202 207 W HN 0.396 nan 8.180 nan 0.000 0.528 208 Y N 1.395 121.665 120.300 -0.050 0.000 2.393 208 Y HA 0.225 4.781 4.550 0.010 0.000 0.341 208 Y C 0.131 176.006 175.900 -0.042 0.000 0.988 208 Y CA -1.302 56.754 58.100 -0.074 0.000 1.078 208 Y CB 1.843 40.271 38.460 -0.053 0.000 1.203 208 Y HN 0.303 nan 8.280 nan 0.000 0.453 209 Q N 3.457 123.316 119.800 0.099 0.000 2.349 209 Q HA 0.234 4.581 4.340 0.011 0.000 0.254 209 Q C -0.117 176.025 176.000 0.237 0.000 0.980 209 Q CA -0.451 55.431 55.803 0.132 0.000 0.924 209 Q CB 0.633 29.416 28.738 0.074 0.000 1.209 209 Q HN 0.740 nan 8.270 nan 0.000 0.445 210 M N 1.940 121.720 119.600 0.300 0.000 2.510 210 M HA 0.315 4.802 4.480 0.011 0.000 0.256 210 M C 0.661 177.197 176.300 0.394 0.000 1.132 210 M CA 0.411 55.869 55.300 0.263 0.000 1.105 210 M CB 0.203 32.881 32.600 0.130 0.000 1.375 210 M HN 0.555 nan 8.290 nan 0.000 0.477 211 G N 0.465 109.573 108.800 0.513 0.000 2.695 211 G HA2 0.746 4.712 3.960 0.011 0.000 0.290 211 G HA3 0.746 4.712 3.960 0.011 0.000 0.290 211 G C -1.552 173.573 174.900 0.375 0.000 1.410 211 G CA -0.595 44.769 45.100 0.439 0.000 0.844 211 G HN 0.129 nan 8.290 nan 0.000 0.478 212 I N 0.476 121.231 120.570 0.308 0.000 2.533 212 I HA 0.259 4.435 4.170 0.011 0.000 0.290 212 I C -0.025 176.256 176.117 0.274 0.000 1.056 212 I CA -1.062 60.412 61.300 0.291 0.000 1.057 212 I CB 2.444 40.577 38.000 0.221 0.000 1.240 212 I HN 0.169 nan 8.210 nan 0.000 0.423 213 V N 5.091 125.174 119.914 0.282 0.000 2.475 213 V HA -0.057 4.070 4.120 0.011 0.000 0.292 213 V C 0.888 177.017 176.094 0.059 0.000 1.003 213 V CA 0.816 63.151 62.300 0.058 0.000 1.120 213 V CB 0.642 32.538 31.823 0.122 0.000 0.937 213 V HN 0.974 nan 8.190 nan 0.000 0.476 214 S N 5.356 120.996 115.700 -0.100 0.000 2.738 214 S HA 0.343 4.820 4.470 0.011 0.000 0.216 214 S C 0.064 174.760 174.600 0.161 0.000 0.968 214 S CA 0.062 58.351 58.200 0.149 0.000 0.879 214 S CB 0.465 63.775 63.200 0.184 0.000 0.837 214 S HN 0.874 nan 8.310 nan 0.000 0.622 215 W N -0.281 120.945 121.300 -0.124 0.000 2.988 215 W HA 0.658 5.325 4.660 0.012 0.000 0.355 215 W C -0.452 176.056 176.519 -0.019 0.000 1.233 215 W CA -0.549 56.733 57.345 -0.106 0.000 1.176 215 W CB 0.344 29.720 29.460 -0.140 0.000 1.477 215 W HN 0.547 nan 8.180 nan 0.000 0.582 216 G N 0.142 109.118 108.800 0.293 0.000 2.495 216 G HA2 0.476 4.442 3.960 0.011 0.000 0.294 216 G HA3 0.476 4.442 3.960 0.011 0.000 0.294 216 G C -2.052 173.033 174.900 0.309 0.000 1.397 216 G CA -0.842 44.367 45.100 0.182 0.000 0.790 216 G HN 0.507 nan 8.290 nan 0.000 0.486 220 c N 1.028 119.683 118.600 0.093 0.000 3.246 220 c HA 0.770 5.347 4.570 0.011 0.000 0.204 220 c C 0.048 174.164 174.090 0.045 0.000 1.879 220 c CA -0.611 55.747 56.329 0.049 0.000 1.318 220 c CB -1.420 41.102 42.510 0.021 0.000 2.288 220 c HN 0.591 nan 8.230 nan 0.000 0.530 221 R N 0.331 120.830 120.500 -0.002 0.000 3.513 221 R HA 0.109 4.456 4.340 0.011 0.000 0.243 221 R C -2.154 174.111 176.300 -0.059 0.000 1.033 221 R CA -0.618 55.480 56.100 -0.003 0.000 1.083 221 R CB 0.664 30.978 30.300 0.024 0.000 1.246 221 R HN 0.197 nan 8.270 nan 0.000 0.526 222 D N 0.667 121.044 120.400 -0.038 0.000 2.493 222 D HA 0.215 4.862 4.640 0.011 0.000 0.240 222 D C 1.480 177.726 176.300 -0.090 0.000 1.142 222 D CA 2.287 56.253 54.000 -0.057 0.000 0.872 222 D CB 0.747 41.540 40.800 -0.011 0.000 1.173 222 D HN 0.770 nan 8.370 nan 0.000 0.467 223 G N 1.581 110.279 108.800 -0.170 0.000 2.199 223 G HA2 -0.251 3.715 3.960 0.011 0.000 0.254 223 G HA3 -0.251 3.715 3.960 0.011 0.000 0.254 223 G C 0.443 175.179 174.900 -0.273 0.000 0.982 223 G CA 0.165 45.184 45.100 -0.136 0.000 0.632 223 G HN 0.419 nan 8.290 nan 0.000 0.529 224 K N -0.289 119.866 120.400 -0.408 0.000 2.166 224 K HA 0.783 5.110 4.320 0.011 0.000 0.245 224 K C -0.827 175.365 176.600 -0.680 0.000 0.967 224 K CA -0.637 55.475 56.287 -0.291 0.000 0.863 224 K CB 1.352 33.812 32.500 -0.066 0.000 1.107 224 K HN 0.253 nan 8.250 nan 0.000 0.436 225 Y N -1.540 118.775 120.300 0.024 0.000 2.524 225 Y HA 0.386 4.943 4.550 0.011 0.000 0.347 225 Y C 0.763 176.527 175.900 -0.226 0.000 1.005 225 Y CA -1.186 56.844 58.100 -0.118 0.000 1.025 225 Y CB 1.955 40.266 38.460 -0.247 0.000 1.275 225 Y HN 0.680 nan 8.280 nan 0.000 0.460 226 G N 1.549 110.302 108.800 -0.079 0.000 2.406 226 G HA2 0.400 4.366 3.960 0.011 0.000 0.251 226 G HA3 0.400 4.366 3.960 0.011 0.000 0.251 226 G C -1.321 173.192 174.900 -0.646 0.000 1.271 226 G CA -0.070 44.865 45.100 -0.275 0.000 0.859 226 G HN 0.347 nan 8.290 nan 0.000 0.540 227 F N 0.693 120.055 119.950 -0.979 0.000 2.443 227 F HA 0.548 5.081 4.527 0.011 0.000 0.335 227 F C -0.326 174.781 175.800 -1.155 0.000 1.104 227 F CA -0.322 57.033 58.000 -1.074 0.000 1.013 227 F CB 1.906 39.839 39.000 -1.777 0.000 1.136 227 F HN 0.343 nan 8.300 nan 0.000 0.470 228 Y N -0.066 119.801 120.300 -0.722 0.000 2.499 228 Y HA 0.417 4.972 4.550 0.009 0.000 0.347 228 Y C 0.195 175.777 175.900 -0.531 0.000 0.987 228 Y CA -1.462 56.209 58.100 -0.715 0.000 1.044 228 Y CB 1.473 39.193 38.460 -1.234 0.000 1.245 228 Y HN 0.387 nan 8.280 nan 0.000 0.461 229 T N 2.329 116.868 114.554 -0.025 0.000 2.888 229 T HA -0.037 4.319 4.350 0.011 0.000 0.301 229 T C -0.152 174.684 174.700 0.226 0.000 1.001 229 T CA -0.093 62.084 62.100 0.129 0.000 1.147 229 T CB -0.149 68.825 68.868 0.177 0.000 0.931 229 T HN 0.467 nan 8.240 nan 0.000 0.541 230 H N 4.531 123.750 119.070 0.248 0.000 3.205 230 H HA 0.147 4.710 4.556 0.012 0.000 0.262 230 H C 1.083 176.586 175.328 0.291 0.000 1.333 230 H CA -0.520 55.762 56.048 0.389 0.000 1.499 230 H CB -0.223 29.737 29.762 0.330 0.000 1.609 230 H HN 0.397 nan 8.280 nan 0.000 0.498 231 V N 5.707 125.883 119.914 0.437 0.000 2.282 231 V HA -0.313 3.814 4.120 0.011 0.000 0.249 231 V C 2.244 178.563 176.094 0.376 0.000 1.057 231 V CA 2.005 64.523 62.300 0.363 0.000 1.032 231 V CB -0.932 31.080 31.823 0.314 0.000 0.645 231 V HN 0.584 nan 8.190 nan 0.000 0.447 232 F N 1.369 121.528 119.950 0.348 0.000 2.095 232 F HA -0.166 4.367 4.527 0.010 0.000 0.298 232 F C 2.617 178.546 175.800 0.216 0.000 1.104 232 F CA 1.731 59.890 58.000 0.265 0.000 1.232 232 F CB -0.384 38.762 39.000 0.243 0.000 0.987 232 F HN -0.056 nan 8.300 nan 0.000 0.475 233 R N 0.164 120.689 120.500 0.043 0.000 2.152 233 R HA -0.080 4.266 4.340 0.011 0.000 0.232 233 R C 1.766 177.988 176.300 -0.131 0.000 1.117 233 R CA 1.384 57.334 56.100 -0.251 0.000 0.981 233 R CB -0.513 29.582 30.300 -0.340 0.000 0.870 233 R HN 0.384 nan 8.270 nan 0.000 0.451 234 L N -0.043 121.201 121.223 0.036 0.000 2.728 234 L HA 0.136 4.482 4.340 0.011 0.000 0.238 234 L C 2.075 179.058 176.870 0.188 0.000 1.143 234 L CA -0.036 54.889 54.840 0.141 0.000 0.937 234 L CB 0.086 42.262 42.059 0.196 0.000 1.225 234 L HN -0.013 nan 8.230 nan 0.000 0.507 235 K N 1.772 122.200 120.400 0.048 0.000 2.097 235 K HA -0.201 4.125 4.320 0.011 0.000 0.206 235 K C 2.079 178.693 176.600 0.023 0.000 1.049 235 K CA 1.531 57.847 56.287 0.049 0.000 0.933 235 K CB 0.139 32.635 32.500 -0.007 0.000 0.717 235 K HN 0.363 nan 8.250 nan 0.000 0.442 236 K N -0.817 119.574 120.400 -0.016 0.000 2.211 236 K HA -0.206 4.120 4.320 0.011 0.000 0.204 236 K C 1.924 178.549 176.600 0.042 0.000 1.047 236 K CA 1.444 57.725 56.287 -0.009 0.000 0.935 236 K CB -0.515 31.973 32.500 -0.020 0.000 0.728 236 K HN 0.309 nan 8.250 nan 0.000 0.452 237 W N 2.336 123.622 121.300 -0.023 0.000 2.409 237 W HA 0.049 4.715 4.660 0.010 0.000 0.299 237 W C 1.630 178.111 176.519 -0.063 0.000 1.203 237 W CA 0.880 58.207 57.345 -0.030 0.000 1.298 237 W CB -0.089 29.398 29.460 0.044 0.000 1.127 237 W HN -0.095 nan 8.180 nan 0.000 0.528 238 I N 0.708 121.186 120.570 -0.153 0.000 2.226 238 I HA -0.371 3.805 4.170 0.011 0.000 0.245 238 I C 2.480 178.321 176.117 -0.461 0.000 1.100 238 I CA 1.695 62.752 61.300 -0.404 0.000 1.374 238 I CB -0.775 37.155 38.000 -0.117 0.000 1.057 238 I HN 0.110 nan 8.210 nan 0.000 0.413 239 Q N 0.874 120.509 119.800 -0.276 0.000 2.050 239 Q HA -0.236 4.110 4.340 0.011 0.000 0.202 239 Q C 2.253 178.072 176.000 -0.303 0.000 0.980 239 Q CA 1.638 57.291 55.803 -0.249 0.000 0.840 239 Q CB -0.123 28.531 28.738 -0.139 0.000 0.898 239 Q HN 0.451 nan 8.270 nan 0.000 0.424 240 K N -0.017 120.208 120.400 -0.292 0.000 2.032 240 K HA -0.154 4.173 4.320 0.011 0.000 0.209 240 K C 2.122 178.489 176.600 -0.389 0.000 1.048 240 K CA 1.527 57.645 56.287 -0.282 0.000 0.927 240 K CB -0.242 32.134 32.500 -0.206 0.000 0.712 240 K HN 0.007 nan 8.250 nan 0.000 0.441 241 V N 1.766 121.323 119.914 -0.595 0.000 2.261 241 V HA -0.252 3.874 4.120 0.011 0.000 0.246 241 V C 2.199 177.979 176.094 -0.522 0.000 1.047 241 V CA 1.749 63.691 62.300 -0.596 0.000 1.015 241 V CB -0.384 30.821 31.823 -1.030 0.000 0.642 241 V HN 0.293 nan 8.190 nan 0.000 0.446 242 I N 0.206 120.326 120.570 -0.750 0.000 2.286 242 I HA -0.219 3.957 4.170 0.011 0.000 0.248 242 I C 2.172 178.078 176.117 -0.353 0.000 1.115 242 I CA 1.498 62.331 61.300 -0.778 0.000 1.392 242 I CB -0.540 36.891 38.000 -0.948 0.000 1.065 242 I HN 0.346 nan 8.210 nan 0.000 0.418 243 D N 0.279 120.491 120.400 -0.314 0.000 2.178 243 D HA -0.216 4.431 4.640 0.011 0.000 0.202 243 D C 2.077 178.246 176.300 -0.217 0.000 0.974 243 D CA 1.049 54.923 54.000 -0.210 0.000 0.841 243 D CB -0.167 40.520 40.800 -0.188 0.000 0.953 243 D HN 0.310 nan 8.370 nan 0.000 0.478 244 Q N -0.361 119.244 119.800 -0.326 0.000 2.096 244 Q HA -0.012 4.334 4.340 0.011 0.000 0.197 244 Q C 0.643 176.299 176.000 -0.573 0.000 0.964 244 Q CA 1.120 56.619 55.803 -0.507 0.000 0.838 244 Q CB -0.233 28.052 28.738 -0.755 0.000 0.906 244 Q HN 0.217 nan 8.270 nan 0.000 0.444 245 F N 0.698 120.618 119.950 -0.050 0.000 2.819 245 F HA 0.519 5.053 4.527 0.011 0.000 0.294 245 F C 0.702 176.641 175.800 0.231 0.000 1.166 245 F CA 0.067 58.134 58.000 0.111 0.000 1.374 245 F CB 0.378 39.483 39.000 0.175 0.000 0.956 245 F HN 0.162 nan 8.300 nan 0.000 0.509 246 G N 0.836 109.766 108.800 0.215 0.000 2.892 246 G HA2 0.079 4.045 3.960 0.011 0.000 0.686 246 G HA3 0.079 4.045 3.960 0.011 0.000 0.686 246 G C -0.081 175.054 174.900 0.392 0.000 1.244 246 G CA -0.361 44.875 45.100 0.226 0.000 0.947 246 G HN 0.644 nan 8.290 nan 0.000 0.584 247 E N 0.000 120.354 120.200 0.257 0.000 2.725 247 E HA 0.000 4.356 4.350 0.011 0.000 0.291 247 E CA 0.000 56.593 56.400 0.322 0.000 0.976 247 E CB 0.000 29.777 29.700 0.128 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440