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 2hmw_1_B DATA FIRST_RESID 8 DATA SEQUENCE QFAVIGLGRF GGSIVKELHR MGHEVLAVDI NEEKVNAYAS YATHAVIANA DATA SEQUENCE TEENELLSLG IRNFEYVIVA IGANIQASTL TTLLLKELDI PNIWVKAQNY DATA SEQUENCE YHHKVLEKIG ADRIIHPEKD MGVKIAQSLS DENVLNY 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 175.804 176.000 -0.327 0.000 1.003 8 Q CA 0.000 55.514 55.803 -0.482 0.000 1.022 8 Q CB 0.000 28.345 28.738 -0.656 0.000 1.108 9 F N 1.134 121.231 119.950 0.244 0.000 2.536 9 F HA 0.873 5.401 4.527 0.001 0.000 0.322 9 F C -0.410 175.526 175.800 0.227 0.000 1.144 9 F CA -1.041 57.072 58.000 0.188 0.000 0.924 9 F CB 1.865 40.842 39.000 -0.039 0.000 1.181 9 F HN 0.152 nan 8.300 nan 0.000 0.438 10 A N 2.824 125.793 122.820 0.248 0.000 2.318 10 A HA 0.847 5.168 4.320 0.001 0.000 0.324 10 A C -1.287 176.231 177.584 -0.110 0.000 1.170 10 A CA -0.713 51.221 52.037 -0.171 0.000 0.810 10 A CB 1.226 19.753 19.000 -0.788 0.000 1.198 10 A HN 0.523 nan 8.150 nan 0.000 0.484 11 V N 4.441 124.286 119.914 -0.115 0.000 2.407 11 V HA 0.335 4.455 4.120 0.001 0.000 0.291 11 V C -0.440 175.584 176.094 -0.117 0.000 1.018 11 V CA -0.170 62.061 62.300 -0.115 0.000 0.842 11 V CB 1.315 33.055 31.823 -0.137 0.000 0.996 11 V HN 0.766 nan 8.190 nan 0.000 0.426 12 I N 4.550 125.067 120.570 -0.089 0.000 2.312 12 I HA 0.687 4.858 4.170 0.001 0.000 0.290 12 I C 0.720 176.810 176.117 -0.045 0.000 1.008 12 I CA -0.201 61.057 61.300 -0.069 0.000 1.226 12 I CB 1.394 39.364 38.000 -0.052 0.000 1.371 12 I HN 0.849 nan 8.210 nan 0.000 0.468 13 G N 6.739 115.505 108.800 -0.057 0.000 3.380 13 G HA2 -0.121 3.840 3.960 0.001 0.000 0.685 13 G HA3 -0.121 3.840 3.960 0.001 0.000 0.685 13 G C -0.843 174.001 174.900 -0.093 0.000 1.136 13 G CA -0.984 44.093 45.100 -0.039 0.000 1.011 13 G HN 0.561 nan 8.290 nan 0.000 0.471 14 L N 2.952 124.098 121.223 -0.128 0.000 2.556 14 L HA 0.556 4.897 4.340 0.001 0.000 0.245 14 L C 1.301 178.087 176.870 -0.140 0.000 1.174 14 L CA -0.020 54.659 54.840 -0.268 0.000 1.117 14 L CB 0.273 42.067 42.059 -0.442 0.000 1.409 14 L HN 0.671 nan 8.230 nan 0.000 0.411 15 G N 0.296 109.061 108.800 -0.059 0.000 2.642 15 G HA2 0.359 4.320 3.960 0.001 0.000 0.291 15 G HA3 0.359 4.320 3.960 0.001 0.000 0.291 15 G C 0.715 175.646 174.900 0.051 0.000 1.345 15 G CA -0.584 44.536 45.100 0.034 0.000 1.043 15 G HN 0.431 nan 8.290 nan 0.000 0.528 16 R N -1.387 119.173 120.500 0.100 0.000 2.117 16 R HA -0.138 4.203 4.340 0.001 0.000 0.243 16 R C 2.110 178.480 176.300 0.118 0.000 1.143 16 R CA 1.772 57.938 56.100 0.110 0.000 0.968 16 R CB -0.385 29.981 30.300 0.110 0.000 0.863 16 R HN 0.460 nan 8.270 nan 0.000 0.444 17 F N 0.654 120.604 119.950 -0.000 0.000 2.037 17 F HA 0.043 4.571 4.527 0.001 0.000 0.291 17 F C 2.341 178.119 175.800 -0.036 0.000 1.137 17 F CA 1.704 59.700 58.000 -0.008 0.000 1.178 17 F CB -1.067 37.934 39.000 0.000 0.000 0.995 17 F HN -0.025 nan 8.300 nan 0.000 0.472 18 G N -0.227 108.420 108.800 -0.256 0.000 2.476 18 G HA2 -0.264 3.697 3.960 0.001 0.000 0.218 18 G HA3 -0.264 3.697 3.960 0.001 0.000 0.218 18 G C 1.877 176.538 174.900 -0.398 0.000 1.164 18 G CA 0.924 45.790 45.100 -0.390 0.000 0.768 18 G HN 0.707 nan 8.290 nan 0.000 0.560 19 G N 0.222 108.790 108.800 -0.388 0.000 2.433 19 G HA2 -0.199 3.762 3.960 0.001 0.000 0.216 19 G HA3 -0.199 3.762 3.960 0.001 0.000 0.216 19 G C 2.059 176.829 174.900 -0.216 0.000 1.186 19 G CA 1.569 46.308 45.100 -0.601 0.000 0.779 19 G HN 0.524 nan 8.290 nan 0.000 0.543 20 S N 0.389 116.021 115.700 -0.114 0.000 2.441 20 S HA -0.172 4.299 4.470 0.001 0.000 0.242 20 S C 2.256 176.767 174.600 -0.148 0.000 1.018 20 S CA 1.543 59.694 58.200 -0.082 0.000 0.988 20 S CB -0.320 62.852 63.200 -0.047 0.000 0.778 20 S HN 0.545 nan 8.310 nan 0.000 0.498 21 I N -0.994 119.421 120.570 -0.259 0.000 3.030 21 I HA 0.083 4.253 4.170 0.001 0.000 0.270 21 I C 1.712 177.728 176.117 -0.169 0.000 1.211 21 I CA 0.587 61.735 61.300 -0.254 0.000 1.479 21 I CB -0.080 37.674 38.000 -0.409 0.000 1.105 21 I HN 0.120 nan 8.210 nan 0.000 0.447 22 V N 2.056 121.878 119.914 -0.153 0.000 2.379 22 V HA -0.193 3.928 4.120 0.001 0.000 0.245 22 V C 2.586 178.714 176.094 0.056 0.000 1.044 22 V CA 1.865 64.135 62.300 -0.049 0.000 1.036 22 V CB -0.765 31.016 31.823 -0.070 0.000 0.664 22 V HN 0.401 nan 8.190 nan 0.000 0.453 23 K N -0.371 120.024 120.400 -0.007 0.000 1.991 23 K HA -0.205 4.115 4.320 0.001 0.000 0.212 23 K C 2.244 178.895 176.600 0.084 0.000 1.049 23 K CA 1.514 57.791 56.287 -0.017 0.000 0.932 23 K CB -0.359 31.989 32.500 -0.254 0.000 0.717 23 K HN 0.300 nan 8.250 nan 0.000 0.441 24 E N 1.245 121.451 120.200 0.010 0.000 2.097 24 E HA -0.182 4.169 4.350 0.001 0.000 0.196 24 E C 2.106 178.752 176.600 0.077 0.000 1.000 24 E CA 1.050 57.464 56.400 0.023 0.000 0.804 24 E CB -0.257 29.431 29.700 -0.019 0.000 0.740 24 E HN 0.278 nan 8.360 nan 0.000 0.454 25 L N -0.141 121.127 121.223 0.074 0.000 2.079 25 L HA -0.226 4.114 4.340 0.001 0.000 0.210 25 L C 2.663 179.716 176.870 0.304 0.000 1.081 25 L CA 1.444 56.370 54.840 0.142 0.000 0.752 25 L CB -0.451 41.654 42.059 0.078 0.000 0.896 25 L HN 0.326 nan 8.230 nan 0.000 0.433 26 H N 0.057 119.227 119.070 0.167 0.000 2.261 26 H HA -0.196 4.361 4.556 0.001 0.000 0.301 26 H C 2.501 177.918 175.328 0.149 0.000 1.067 26 H CA 1.496 57.655 56.048 0.185 0.000 1.297 26 H CB 0.147 30.061 29.762 0.254 0.000 1.377 26 H HN 0.105 nan 8.280 nan 0.000 0.492 27 R N 0.324 120.827 120.500 0.004 0.000 2.154 27 R HA -0.163 4.178 4.340 0.001 0.000 0.248 27 R C 1.729 178.011 176.300 -0.030 0.000 1.155 27 R CA 1.953 57.990 56.100 -0.106 0.000 0.979 27 R CB -0.095 30.186 30.300 -0.031 0.000 0.869 27 R HN 0.435 nan 8.270 nan 0.000 0.452 28 M N -0.365 119.275 119.600 0.067 0.000 2.505 28 M HA 0.163 4.644 4.480 0.001 0.000 0.230 28 M C 0.501 176.787 176.300 -0.023 0.000 1.153 28 M CA 0.541 55.884 55.300 0.072 0.000 0.997 28 M CB 1.049 33.766 32.600 0.195 0.000 1.606 28 M HN 0.348 nan 8.290 nan 0.000 0.481 29 G N 1.645 110.445 108.800 0.001 0.000 2.353 29 G HA2 -0.203 3.758 3.960 0.001 0.000 0.294 29 G HA3 -0.203 3.758 3.960 0.001 0.000 0.294 29 G C -0.567 174.251 174.900 -0.137 0.000 1.077 29 G CA -0.163 44.913 45.100 -0.040 0.000 1.098 29 G HN 0.612 nan 8.290 nan 0.000 0.511 30 H N -0.185 118.979 119.070 0.156 0.000 2.768 30 H HA 0.366 4.923 4.556 0.001 0.000 0.371 30 H C 0.356 175.781 175.328 0.162 0.000 1.151 30 H CA -0.335 55.809 56.048 0.159 0.000 1.165 30 H CB 1.742 31.656 29.762 0.253 0.000 1.722 30 H HN 0.695 nan 8.280 nan 0.000 0.543 31 E N 1.548 121.889 120.200 0.236 0.000 2.259 31 E HA 0.508 4.858 4.350 0.001 0.000 0.281 31 E C -0.948 175.777 176.600 0.207 0.000 1.027 31 E CA -0.738 55.760 56.400 0.163 0.000 0.838 31 E CB 1.409 31.155 29.700 0.077 0.000 1.066 31 E HN 0.083 nan 8.360 nan 0.000 0.401 32 V N 3.991 124.030 119.914 0.208 0.000 2.760 32 V HA 0.266 4.387 4.120 0.001 0.000 0.309 32 V C -0.539 175.679 176.094 0.206 0.000 1.077 32 V CA -0.981 61.458 62.300 0.232 0.000 0.910 32 V CB 1.875 33.814 31.823 0.194 0.000 1.008 32 V HN 0.761 nan 8.190 nan 0.000 0.424 33 L N 3.961 125.314 121.223 0.216 0.000 2.265 33 L HA 0.847 5.188 4.340 0.001 0.000 0.289 33 L C 0.105 176.984 176.870 0.014 0.000 1.033 33 L CA -0.296 54.626 54.840 0.136 0.000 0.814 33 L CB 1.076 43.182 42.059 0.078 0.000 1.203 33 L HN 0.880 nan 8.230 nan 0.000 0.423 34 A N 5.453 128.289 122.820 0.027 0.000 2.318 34 A HA 0.675 4.996 4.320 0.001 0.000 0.324 34 A C -1.097 176.470 177.584 -0.028 0.000 1.170 34 A CA -0.445 51.574 52.037 -0.031 0.000 0.810 34 A CB 1.825 20.808 19.000 -0.028 0.000 1.198 34 A HN 0.576 nan 8.150 nan 0.000 0.484 35 V N 1.801 121.678 119.914 -0.062 0.000 3.040 35 V HA 0.910 5.030 4.120 0.001 0.000 0.312 35 V C -1.924 174.144 176.094 -0.043 0.000 1.115 35 V CA -0.422 61.852 62.300 -0.043 0.000 0.998 35 V CB 2.248 34.035 31.823 -0.059 0.000 1.042 35 V HN 1.064 nan 8.190 nan 0.000 0.433 36 D N 2.521 122.909 120.400 -0.019 0.000 2.334 36 D HA 0.161 4.801 4.640 0.001 0.000 0.182 36 D C 0.751 177.055 176.300 0.005 0.000 1.157 36 D CA 0.125 54.118 54.000 -0.011 0.000 0.807 36 D CB 0.964 41.755 40.800 -0.015 0.000 2.649 36 D HN 0.657 nan 8.370 nan 0.000 0.494 37 I N 1.335 121.908 120.570 0.005 0.000 2.145 37 I HA -0.169 4.002 4.170 0.001 0.000 0.244 37 I C 1.058 177.185 176.117 0.017 0.000 1.075 37 I CA 0.953 62.259 61.300 0.009 0.000 1.332 37 I CB -0.364 37.641 38.000 0.008 0.000 1.033 37 I HN 0.271 nan 8.210 nan 0.000 0.410 38 N N 2.794 121.506 118.700 0.021 0.000 2.438 38 N HA -0.097 4.644 4.740 0.001 0.000 0.267 38 N C 1.079 176.612 175.510 0.037 0.000 1.222 38 N CA 0.636 53.703 53.050 0.029 0.000 0.930 38 N CB 0.861 39.369 38.487 0.034 0.000 1.083 38 N HN 0.619 nan 8.380 nan 0.000 0.476 39 E N 2.549 122.770 120.200 0.035 0.000 2.150 39 E HA -0.232 4.119 4.350 0.001 0.000 0.193 39 E C 1.193 177.823 176.600 0.051 0.000 0.985 39 E CA 1.104 57.528 56.400 0.039 0.000 0.814 39 E CB -0.098 29.620 29.700 0.030 0.000 0.752 39 E HN 0.745 nan 8.360 nan 0.000 0.466 40 E N 0.845 121.075 120.200 0.050 0.000 2.110 40 E HA -0.180 4.170 4.350 0.001 0.000 0.193 40 E C 1.789 178.441 176.600 0.087 0.000 0.988 40 E CA 0.959 57.393 56.400 0.056 0.000 0.804 40 E CB 0.188 29.916 29.700 0.047 0.000 0.745 40 E HN 0.070 nan 8.360 nan 0.000 0.458 41 K N 0.080 120.541 120.400 0.102 0.000 2.155 41 K HA -0.055 4.265 4.320 0.001 0.000 0.203 41 K C 2.114 178.841 176.600 0.212 0.000 1.052 41 K CA 0.714 57.099 56.287 0.164 0.000 0.948 41 K CB -0.142 32.423 32.500 0.110 0.000 0.728 41 K HN 0.124 nan 8.250 nan 0.000 0.448 42 V N 2.362 122.355 119.914 0.131 0.000 2.358 42 V HA -0.212 3.909 4.120 0.001 0.000 0.246 42 V C 1.909 178.088 176.094 0.142 0.000 1.047 42 V CA 1.551 63.927 62.300 0.126 0.000 1.035 42 V CB -0.519 31.348 31.823 0.073 0.000 0.658 42 V HN 0.277 nan 8.190 nan 0.000 0.452 43 N N 0.850 119.610 118.700 0.100 0.000 2.223 43 N HA -0.093 4.647 4.740 0.001 0.000 0.185 43 N C 1.850 177.401 175.510 0.069 0.000 1.016 43 N CA 1.556 54.646 53.050 0.067 0.000 0.863 43 N CB -0.436 38.074 38.487 0.039 0.000 0.983 43 N HN 0.497 nan 8.380 nan 0.000 0.429 44 A N -0.428 122.448 122.820 0.092 0.000 2.125 44 A HA -0.111 4.210 4.320 0.001 0.000 0.219 44 A C 0.843 178.346 177.584 -0.135 0.000 1.156 44 A CA 1.066 53.092 52.037 -0.020 0.000 0.671 44 A CB -0.383 18.599 19.000 -0.029 0.000 0.794 44 A HN 0.360 nan 8.150 nan 0.000 0.459 45 Y N -2.294 118.087 120.300 0.135 0.000 2.527 45 Y HA 0.433 4.983 4.550 0.001 0.000 0.247 45 Y C 2.162 178.153 175.900 0.151 0.000 1.138 45 Y CA -0.384 57.862 58.100 0.242 0.000 1.228 45 Y CB -0.207 38.342 38.460 0.149 0.000 1.252 45 Y HN 0.225 nan 8.280 nan 0.000 0.531 46 A N -0.116 122.798 122.820 0.157 0.000 2.032 46 A HA -0.214 4.106 4.320 0.001 0.000 0.221 46 A C 2.121 179.680 177.584 -0.043 0.000 1.165 46 A CA 2.409 54.474 52.037 0.046 0.000 0.645 46 A CB -0.637 18.367 19.000 0.007 0.000 0.807 46 A HN 0.346 nan 8.150 nan 0.000 0.453 47 S N -1.965 113.665 115.700 -0.117 0.000 2.496 47 S HA 0.044 4.515 4.470 0.001 0.000 0.224 47 S C 1.346 175.674 174.600 -0.454 0.000 0.996 47 S CA 0.814 58.832 58.200 -0.303 0.000 0.927 47 S CB -0.371 62.573 63.200 -0.427 0.000 0.774 47 S HN 0.752 nan 8.310 nan 0.000 0.524 48 Y N 1.380 121.615 120.300 -0.109 0.000 2.522 48 Y HA 0.491 5.042 4.550 0.001 0.000 0.277 48 Y C 1.251 176.967 175.900 -0.306 0.000 1.104 48 Y CA -0.112 57.850 58.100 -0.229 0.000 1.260 48 Y CB 0.016 38.555 38.460 0.132 0.000 1.151 48 Y HN 0.178 nan 8.280 nan 0.000 0.539 49 A N -0.077 122.766 122.820 0.040 0.000 2.310 49 A HA 0.330 4.650 4.320 0.001 0.000 0.299 49 A C 1.142 178.721 177.584 -0.008 0.000 1.147 49 A CA -0.190 51.873 52.037 0.042 0.000 0.818 49 A CB 0.360 19.422 19.000 0.104 0.000 1.096 49 A HN 0.253 nan 8.150 nan 0.000 0.495 50 T N 0.771 115.356 114.554 0.051 0.000 2.897 50 T HA -0.054 4.297 4.350 0.001 0.000 0.271 50 T C 0.045 174.807 174.700 0.103 0.000 1.084 50 T CA 2.144 64.289 62.100 0.076 0.000 1.123 50 T CB -0.426 68.530 68.868 0.147 0.000 0.865 50 T HN 0.727 nan 8.240 nan 0.000 0.496 51 H N -1.298 117.797 119.070 0.043 0.000 3.154 51 H HA 0.512 5.069 4.556 0.001 0.000 0.330 51 H C -1.231 174.123 175.328 0.043 0.000 1.033 51 H CA -0.511 55.564 56.048 0.045 0.000 1.393 51 H CB 1.055 30.857 29.762 0.067 0.000 1.951 51 H HN 0.077 nan 8.280 nan 0.000 0.466 52 A N 4.114 126.989 122.820 0.090 0.000 2.399 52 A HA 0.591 4.912 4.320 0.001 0.000 0.327 52 A C -0.726 176.908 177.584 0.084 0.000 1.367 52 A CA -0.504 51.585 52.037 0.087 0.000 0.842 52 A CB 0.092 19.140 19.000 0.080 0.000 1.142 52 A HN 0.368 nan 8.150 nan 0.000 0.495 53 V N 2.952 122.917 119.914 0.086 0.000 2.863 53 V HA 0.431 4.552 4.120 0.001 0.000 0.307 53 V C 0.177 176.294 176.094 0.038 0.000 1.061 53 V CA -0.427 61.914 62.300 0.069 0.000 1.024 53 V CB 1.656 33.516 31.823 0.062 0.000 1.049 53 V HN 0.707 nan 8.190 nan 0.000 0.471 54 I N 2.637 123.227 120.570 0.033 0.000 2.378 54 I HA 0.781 4.952 4.170 0.001 0.000 0.291 54 I C 0.133 176.258 176.117 0.014 0.000 0.992 54 I CA -0.113 61.200 61.300 0.023 0.000 1.154 54 I CB 1.455 39.471 38.000 0.026 0.000 1.315 54 I HN 0.820 nan 8.210 nan 0.000 0.448 55 A N 5.387 128.210 122.820 0.006 0.000 2.540 55 A HA 0.453 4.774 4.320 0.001 0.000 0.291 55 A C -1.644 175.938 177.584 -0.004 0.000 1.083 55 A CA -0.723 51.315 52.037 0.000 0.000 0.650 55 A CB 1.642 20.638 19.000 -0.006 0.000 1.292 55 A HN 0.606 nan 8.150 nan 0.000 0.435 56 N N 0.648 119.345 118.700 -0.005 0.000 2.546 56 N HA 0.414 5.155 4.740 0.001 0.000 0.238 56 N C 0.961 176.466 175.510 -0.010 0.000 0.984 56 N CA 0.367 53.414 53.050 -0.005 0.000 0.935 56 N CB 1.605 40.090 38.487 -0.002 0.000 1.122 56 N HN 0.864 nan 8.380 nan 0.000 0.510 57 A N 2.522 125.334 122.820 -0.013 0.000 2.042 57 A HA -0.212 4.109 4.320 0.001 0.000 0.222 57 A C 2.023 179.600 177.584 -0.012 0.000 1.167 57 A CA 2.431 54.458 52.037 -0.018 0.000 0.649 57 A CB -0.801 18.188 19.000 -0.018 0.000 0.809 57 A HN 0.755 nan 8.150 nan 0.000 0.457 58 T N -2.344 112.206 114.554 -0.008 0.000 3.035 58 T HA -0.016 4.334 4.350 0.001 0.000 0.268 58 T C 0.527 175.224 174.700 -0.006 0.000 1.109 58 T CA 0.676 62.772 62.100 -0.006 0.000 1.119 58 T CB -0.225 68.640 68.868 -0.006 0.000 0.900 58 T HN 0.338 nan 8.240 nan 0.000 0.503 59 E N 2.166 122.362 120.200 -0.007 0.000 2.029 59 E HA 0.094 4.445 4.350 0.001 0.000 0.276 59 E C 0.916 177.512 176.600 -0.006 0.000 1.163 59 E CA -0.051 56.346 56.400 -0.006 0.000 0.909 59 E CB 0.983 30.680 29.700 -0.004 0.000 1.046 59 E HN 0.665 nan 8.360 nan 0.000 0.406 60 E N 3.796 123.993 120.200 -0.005 0.000 2.284 60 E HA -0.268 4.083 4.350 0.001 0.000 0.200 60 E C 1.268 177.866 176.600 -0.004 0.000 1.008 60 E CA 1.431 57.828 56.400 -0.005 0.000 0.829 60 E CB 0.297 29.995 29.700 -0.003 0.000 0.744 60 E HN 0.459 nan 8.360 nan 0.000 0.491 61 N N 0.150 118.848 118.700 -0.003 0.000 2.197 61 N HA -0.154 4.587 4.740 0.001 0.000 0.184 61 N C 1.476 176.985 175.510 -0.002 0.000 1.030 61 N CA 0.987 54.036 53.050 -0.001 0.000 0.851 61 N CB -0.555 37.931 38.487 -0.000 0.000 1.003 61 N HN 0.230 nan 8.380 nan 0.000 0.430 62 E N 0.569 120.767 120.200 -0.003 0.000 2.118 62 E HA -0.137 4.213 4.350 0.001 0.000 0.195 62 E C 1.915 178.509 176.600 -0.010 0.000 0.992 62 E CA 0.677 57.075 56.400 -0.005 0.000 0.804 62 E CB -0.131 29.566 29.700 -0.005 0.000 0.741 62 E HN 0.134 nan 8.360 nan 0.000 0.458 63 L N 0.678 121.893 121.223 -0.014 0.000 2.079 63 L HA -0.180 4.160 4.340 0.001 0.000 0.210 63 L C 2.134 178.997 176.870 -0.011 0.000 1.081 63 L CA 1.481 56.309 54.840 -0.021 0.000 0.752 63 L CB -0.306 41.742 42.059 -0.019 0.000 0.896 63 L HN 0.149 nan 8.230 nan 0.000 0.433 64 L N -2.060 119.162 121.223 -0.002 0.000 2.313 64 L HA -0.099 4.241 4.340 0.001 0.000 0.214 64 L C 2.298 179.174 176.870 0.009 0.000 1.119 64 L CA 0.565 55.408 54.840 0.006 0.000 0.809 64 L CB -0.431 41.631 42.059 0.005 0.000 0.933 64 L HN 0.149 nan 8.230 nan 0.000 0.449 65 S N 0.205 115.907 115.700 0.004 0.000 2.423 65 S HA -0.068 4.403 4.470 0.001 0.000 0.231 65 S C 1.532 176.137 174.600 0.008 0.000 1.014 65 S CA 0.963 59.166 58.200 0.006 0.000 0.965 65 S CB -0.079 63.124 63.200 0.004 0.000 0.785 65 S HN 0.203 nan 8.310 nan 0.000 0.495 66 L N 0.834 122.060 121.223 0.004 0.000 2.611 66 L HA 0.345 4.686 4.340 0.001 0.000 0.229 66 L C 1.566 178.480 176.870 0.072 0.000 1.137 66 L CA 0.243 55.089 54.840 0.009 0.000 0.901 66 L CB -1.077 40.956 42.059 -0.043 0.000 1.098 66 L HN 0.349 nan 8.230 nan 0.000 0.456 67 G N 0.525 109.365 108.800 0.068 0.000 2.296 67 G HA2 -0.375 3.586 3.960 0.001 0.000 0.282 67 G HA3 -0.375 3.586 3.960 0.001 0.000 0.282 67 G C 1.241 176.272 174.900 0.218 0.000 1.014 67 G CA 0.715 45.882 45.100 0.112 0.000 0.812 67 G HN 0.398 nan 8.290 nan 0.000 0.508 68 I N 0.865 121.502 120.570 0.111 0.000 2.597 68 I HA -0.179 3.992 4.170 0.001 0.000 0.262 68 I C 2.578 178.799 176.117 0.173 0.000 1.194 68 I CA 2.186 63.511 61.300 0.041 0.000 1.437 68 I CB -0.112 37.835 38.000 -0.089 0.000 1.096 68 I HN 0.585 nan 8.210 nan 0.000 0.451 69 R N -0.246 120.338 120.500 0.139 0.000 2.307 69 R HA 0.017 4.358 4.340 0.001 0.000 0.199 69 R C 0.831 177.203 176.300 0.121 0.000 1.000 69 R CA 0.918 57.079 56.100 0.102 0.000 1.023 69 R CB -0.751 29.579 30.300 0.051 0.000 0.908 69 R HN 0.381 nan 8.270 nan 0.000 0.473 70 N N 0.345 119.158 118.700 0.187 0.000 2.322 70 N HA 0.063 4.804 4.740 0.001 0.000 0.194 70 N C -0.965 174.500 175.510 -0.075 0.000 1.126 70 N CA 0.274 53.340 53.050 0.025 0.000 0.845 70 N CB 0.236 38.673 38.487 -0.083 0.000 0.976 70 N HN 0.078 nan 8.380 nan 0.000 0.475 71 F N 0.949 120.880 119.950 -0.031 0.000 2.421 71 F HA 0.285 4.813 4.527 0.001 0.000 0.337 71 F C 1.743 177.529 175.800 -0.023 0.000 1.105 71 F CA -0.973 57.014 58.000 -0.021 0.000 1.049 71 F CB 1.559 40.560 39.000 0.002 0.000 1.139 71 F HN -0.185 nan 8.300 nan 0.000 0.479 72 E N 1.824 122.105 120.200 0.134 0.000 2.152 72 E HA -0.119 4.232 4.350 0.001 0.000 0.192 72 E C -0.711 175.822 176.600 -0.112 0.000 0.983 72 E CA 1.168 57.585 56.400 0.030 0.000 0.818 72 E CB 0.166 29.931 29.700 0.108 0.000 0.758 72 E HN 0.508 nan 8.360 nan 0.000 0.467 73 Y N -0.958 119.419 120.300 0.128 0.000 2.406 73 Y HA 0.316 4.867 4.550 0.001 0.000 0.340 73 Y C -0.385 175.525 175.900 0.016 0.000 0.975 73 Y CA -0.808 57.301 58.100 0.015 0.000 1.056 73 Y CB 1.989 40.422 38.460 -0.044 0.000 1.210 73 Y HN -0.388 nan 8.280 nan 0.000 0.448 74 V N 4.942 124.883 119.914 0.045 0.000 2.656 74 V HA 0.498 4.619 4.120 0.001 0.000 0.307 74 V C -0.738 175.349 176.094 -0.012 0.000 1.051 74 V CA -0.842 61.452 62.300 -0.009 0.000 0.893 74 V CB 2.294 34.094 31.823 -0.038 0.000 0.999 74 V HN 0.501 nan 8.190 nan 0.000 0.426 75 I N 4.259 124.816 120.570 -0.022 0.000 2.382 75 I HA 0.328 4.499 4.170 0.001 0.000 0.285 75 I C -0.143 176.007 176.117 0.055 0.000 1.007 75 I CA -0.546 60.778 61.300 0.041 0.000 1.142 75 I CB 1.745 39.729 38.000 -0.026 0.000 1.289 75 I HN 0.299 nan 8.210 nan 0.000 0.453 76 V N 6.394 126.370 119.914 0.104 0.000 2.372 76 V HA 0.281 4.401 4.120 0.001 0.000 0.261 76 V C 1.166 177.345 176.094 0.141 0.000 1.055 76 V CA -0.238 62.114 62.300 0.087 0.000 0.930 76 V CB 0.830 32.701 31.823 0.080 0.000 1.031 76 V HN 0.873 nan 8.190 nan 0.000 0.479 77 A N 6.218 129.116 122.820 0.130 0.000 2.545 77 A HA 0.396 4.717 4.320 0.001 0.000 0.277 77 A C 0.671 178.351 177.584 0.160 0.000 1.301 77 A CA -0.339 51.835 52.037 0.229 0.000 0.935 77 A CB -0.138 18.972 19.000 0.183 0.000 1.093 77 A HN 0.614 nan 8.150 nan 0.000 0.519 78 I N 0.592 121.227 120.570 0.108 0.000 2.775 78 I HA 0.042 4.212 4.170 0.001 0.000 0.290 78 I C 1.351 177.527 176.117 0.098 0.000 1.203 78 I CA 0.734 62.084 61.300 0.084 0.000 1.433 78 I CB -0.052 37.990 38.000 0.071 0.000 1.354 78 I HN 0.257 nan 8.210 nan 0.000 0.579 79 G N 4.673 113.520 108.800 0.078 0.000 2.992 79 G HA2 0.302 4.263 3.960 0.001 0.000 0.201 79 G HA3 0.302 4.263 3.960 0.001 0.000 0.201 79 G C 0.541 175.477 174.900 0.060 0.000 2.057 79 G CA 0.306 45.450 45.100 0.073 0.000 0.800 79 G HN 0.697 nan 8.290 nan 0.000 0.700 80 A N 0.850 123.696 122.820 0.045 0.000 2.863 80 A HA 0.314 4.635 4.320 0.001 0.000 0.246 80 A C 0.559 178.150 177.584 0.013 0.000 1.772 80 A CA 0.152 52.207 52.037 0.030 0.000 1.456 80 A CB -1.013 18.005 19.000 0.029 0.000 0.930 80 A HN 0.422 nan 8.150 nan 0.000 0.630 81 N N 0.898 119.600 118.700 0.002 0.000 2.785 81 N HA 0.116 4.856 4.740 0.001 0.000 0.224 81 N C 0.330 175.801 175.510 -0.065 0.000 1.448 81 N CA -0.288 52.750 53.050 -0.020 0.000 0.748 81 N CB 0.253 38.739 38.487 -0.002 0.000 1.385 81 N HN 0.319 nan 8.380 nan 0.000 0.538 82 I N 0.406 120.894 120.570 -0.136 0.000 2.657 82 I HA -0.295 3.875 4.170 0.001 0.000 0.261 82 I C 2.319 178.292 176.117 -0.239 0.000 1.212 82 I CA 0.946 62.044 61.300 -0.336 0.000 1.453 82 I CB 0.069 37.853 38.000 -0.360 0.000 1.092 82 I HN 0.528 nan 8.210 nan 0.000 0.452 83 Q N 1.599 121.325 119.800 -0.123 0.000 1.916 83 Q HA -0.205 4.136 4.340 0.001 0.000 0.203 83 Q C 2.438 178.409 176.000 -0.049 0.000 0.983 83 Q CA 2.123 57.879 55.803 -0.079 0.000 0.846 83 Q CB -0.187 28.520 28.738 -0.052 0.000 0.909 83 Q HN 0.458 nan 8.270 nan 0.000 0.427 84 A N 0.188 122.991 122.820 -0.028 0.000 1.933 84 A HA -0.189 4.131 4.320 0.001 0.000 0.218 84 A C 2.256 179.847 177.584 0.012 0.000 1.175 84 A CA 1.843 53.876 52.037 -0.007 0.000 0.628 84 A CB -1.144 17.856 19.000 -0.001 0.000 0.814 84 A HN 0.531 nan 8.150 nan 0.000 0.444 85 S N -0.390 115.324 115.700 0.024 0.000 2.374 85 S HA -0.211 4.260 4.470 0.001 0.000 0.227 85 S C 2.170 176.839 174.600 0.114 0.000 1.037 85 S CA 2.744 60.999 58.200 0.093 0.000 1.024 85 S CB -0.660 62.650 63.200 0.182 0.000 0.861 85 S HN 0.841 nan 8.310 nan 0.000 0.456 86 T N -0.192 114.401 114.554 0.064 0.000 2.937 86 T HA 0.064 4.415 4.350 0.001 0.000 0.260 86 T C 1.769 176.486 174.700 0.028 0.000 1.051 86 T CA 1.001 63.140 62.100 0.065 0.000 1.141 86 T CB -0.591 68.279 68.868 0.002 0.000 0.879 86 T HN 0.280 nan 8.240 nan 0.000 0.459 87 L N 2.186 123.414 121.223 0.008 0.000 2.027 87 L HA 0.018 4.359 4.340 0.001 0.000 0.206 87 L C 2.521 179.395 176.870 0.007 0.000 1.074 87 L CA 2.024 56.865 54.840 0.001 0.000 0.745 87 L CB -1.499 40.556 42.059 -0.007 0.000 0.898 87 L HN 0.295 nan 8.230 nan 0.000 0.433 88 T N -0.805 113.756 114.554 0.012 0.000 2.652 88 T HA -0.233 4.117 4.350 0.001 0.000 0.267 88 T C 1.799 176.508 174.700 0.015 0.000 1.039 88 T CA 2.400 64.506 62.100 0.011 0.000 1.153 88 T CB -1.014 67.863 68.868 0.015 0.000 0.863 88 T HN 0.681 nan 8.240 nan 0.000 0.428 89 T N 1.014 115.585 114.554 0.029 0.000 2.778 89 T HA -0.095 4.255 4.350 0.001 0.000 0.269 89 T C 1.903 176.613 174.700 0.017 0.000 1.050 89 T CA 0.877 62.995 62.100 0.029 0.000 1.137 89 T CB -0.609 68.282 68.868 0.039 0.000 0.860 89 T HN 0.081 nan 8.240 nan 0.000 0.468 90 L N 0.805 122.036 121.223 0.014 0.000 2.005 90 L HA 0.240 4.580 4.340 0.001 0.000 0.207 90 L C 2.591 179.463 176.870 0.004 0.000 1.072 90 L CA 1.340 56.184 54.840 0.006 0.000 0.744 90 L CB -0.848 41.213 42.059 0.003 0.000 0.895 90 L HN 0.302 nan 8.230 nan 0.000 0.433 91 L N -1.329 119.896 121.223 0.002 0.000 1.990 91 L HA -0.292 4.049 4.340 0.001 0.000 0.213 91 L C 2.477 179.347 176.870 0.000 0.000 1.072 91 L CA 1.465 56.305 54.840 -0.000 0.000 0.755 91 L CB -0.791 41.266 42.059 -0.003 0.000 0.889 91 L HN 0.253 nan 8.230 nan 0.000 0.432 92 L N -0.292 120.932 121.223 0.001 0.000 2.079 92 L HA -0.218 4.122 4.340 0.001 0.000 0.210 92 L C 2.592 179.465 176.870 0.005 0.000 1.081 92 L CA 1.034 55.875 54.840 0.002 0.000 0.752 92 L CB -0.480 41.581 42.059 0.004 0.000 0.896 92 L HN 0.165 nan 8.230 nan 0.000 0.433 93 K N 0.398 120.802 120.400 0.006 0.000 2.280 93 K HA -0.147 4.174 4.320 0.001 0.000 0.202 93 K C 1.823 178.424 176.600 0.002 0.000 1.047 93 K CA 1.207 57.497 56.287 0.005 0.000 0.942 93 K CB 0.028 32.530 32.500 0.004 0.000 0.739 93 K HN 0.386 nan 8.250 nan 0.000 0.457 94 E N -0.567 119.634 120.200 0.002 0.000 2.086 94 E HA -0.030 4.321 4.350 0.001 0.000 0.190 94 E C 1.090 177.691 176.600 0.002 0.000 0.975 94 E CA 0.340 56.741 56.400 0.001 0.000 0.813 94 E CB 0.038 29.738 29.700 0.000 0.000 0.768 94 E HN 0.108 nan 8.360 nan 0.000 0.457 95 L N 1.289 122.514 121.223 0.004 0.000 2.642 95 L HA -0.090 4.251 4.340 0.001 0.000 0.236 95 L C -0.179 176.696 176.870 0.007 0.000 1.169 95 L CA 1.196 56.040 54.840 0.007 0.000 0.851 95 L CB -1.459 40.607 42.059 0.011 0.000 0.968 95 L HN 0.189 nan 8.230 nan 0.000 0.453 96 D N -0.563 119.839 120.400 0.004 0.000 2.837 96 D HA -0.224 4.416 4.640 0.001 0.000 0.230 96 D C 0.429 176.728 176.300 -0.002 0.000 1.152 96 D CA 0.428 54.428 54.000 0.000 0.000 0.736 96 D CB -1.022 39.778 40.800 -0.001 0.000 1.084 96 D HN 0.271 nan 8.370 nan 0.000 0.429 97 I N 0.204 120.774 120.570 0.002 0.000 2.680 97 I HA -0.028 4.143 4.170 0.001 0.000 0.286 97 I C -0.759 175.342 176.117 -0.027 0.000 1.144 97 I CA -1.305 59.994 61.300 -0.002 0.000 1.370 97 I CB 0.552 38.556 38.000 0.007 0.000 1.420 97 I HN 0.012 nan 8.210 nan 0.000 0.540 98 P HA -0.226 nan 4.420 nan 0.000 0.219 98 P C -0.501 176.731 177.300 -0.113 0.000 1.159 98 P CA 1.702 64.746 63.100 -0.093 0.000 0.944 98 P CB 0.077 31.691 31.700 -0.144 0.000 0.792 99 N N -1.194 117.379 118.700 -0.211 0.000 2.399 99 N HA 0.472 5.212 4.740 0.001 0.000 0.284 99 N C -0.842 174.658 175.510 -0.017 0.000 1.025 99 N CA -0.498 52.469 53.050 -0.138 0.000 0.885 99 N CB 1.482 39.682 38.487 -0.478 0.000 1.339 99 N HN 0.049 nan 8.380 nan 0.000 0.487 100 I N 0.851 121.528 120.570 0.178 0.000 2.410 100 I HA 0.558 4.729 4.170 0.001 0.000 0.286 100 I C -1.508 174.878 176.117 0.448 0.000 1.009 100 I CA -0.726 60.695 61.300 0.201 0.000 1.111 100 I CB 0.755 38.815 38.000 0.099 0.000 1.262 100 I HN 0.409 nan 8.210 nan 0.000 0.443 101 W N 6.872 128.201 121.300 0.049 0.000 2.478 101 W HA 0.627 5.288 4.660 0.001 0.000 0.318 101 W C -0.806 175.734 176.519 0.035 0.000 1.062 101 W CA -1.004 56.370 57.345 0.048 0.000 1.210 101 W CB 1.510 31.023 29.460 0.088 0.000 1.325 101 W HN 0.122 nan 8.180 nan 0.000 0.496 102 V N 2.816 122.831 119.914 0.168 0.000 2.735 102 V HA 0.401 4.522 4.120 0.001 0.000 0.310 102 V C -0.045 176.022 176.094 -0.044 0.000 1.061 102 V CA -1.800 60.541 62.300 0.068 0.000 0.913 102 V CB 1.882 33.696 31.823 -0.015 0.000 1.005 102 V HN 0.380 nan 8.190 nan 0.000 0.428 103 K N 2.633 123.012 120.400 -0.035 0.000 2.249 103 K HA 0.705 5.025 4.320 0.001 0.000 0.280 103 K C -0.222 176.212 176.600 -0.276 0.000 1.033 103 K CA -0.218 55.947 56.287 -0.204 0.000 0.946 103 K CB 1.233 33.632 32.500 -0.169 0.000 1.005 103 K HN 0.929 nan 8.250 nan 0.000 0.469 104 A N 3.548 126.119 122.820 -0.415 0.000 2.305 104 A HA 0.144 4.465 4.320 0.001 0.000 0.322 104 A C 0.615 178.149 177.584 -0.084 0.000 1.187 104 A CA -0.593 51.160 52.037 -0.473 0.000 0.825 104 A CB 1.438 20.092 19.000 -0.577 0.000 1.164 104 A HN 1.024 nan 8.150 nan 0.000 0.498 105 Q N 1.039 121.011 119.800 0.287 0.000 2.123 105 Q HA -0.045 4.296 4.340 0.001 0.000 0.196 105 Q C 0.313 176.440 176.000 0.212 0.000 0.958 105 Q CA 1.575 57.519 55.803 0.235 0.000 0.841 105 Q CB 0.042 28.922 28.738 0.237 0.000 0.915 105 Q HN 0.965 nan 8.270 nan 0.000 0.455 106 N N -3.223 115.646 118.700 0.281 0.000 3.316 106 N HA -0.013 4.728 4.740 0.001 0.000 0.300 106 N C -0.157 175.552 175.510 0.331 0.000 1.567 106 N CA -0.593 52.616 53.050 0.264 0.000 0.821 106 N CB -0.346 38.278 38.487 0.228 0.000 1.748 106 N HN -0.080 nan 8.380 nan 0.000 0.603 107 Y N -0.220 120.165 120.300 0.142 0.000 2.089 107 Y HA -0.109 4.441 4.550 0.001 0.000 0.282 107 Y C 1.570 177.595 175.900 0.208 0.000 1.139 107 Y CA 1.664 59.825 58.100 0.102 0.000 1.123 107 Y CB -0.626 37.787 38.460 -0.078 0.000 0.980 107 Y HN 0.587 nan 8.280 nan 0.000 0.493 108 Y N 0.115 120.429 120.300 0.024 0.000 2.102 108 Y HA -0.346 4.204 4.550 0.001 0.000 0.280 108 Y C 2.897 178.792 175.900 -0.008 0.000 1.178 108 Y CA 2.045 60.111 58.100 -0.056 0.000 1.146 108 Y CB -1.373 37.120 38.460 0.055 0.000 0.968 108 Y HN 0.447 nan 8.280 nan 0.000 0.504 109 H N -1.934 117.221 119.070 0.142 0.000 2.319 109 H HA -0.273 4.284 4.556 0.001 0.000 0.299 109 H C 2.292 177.628 175.328 0.013 0.000 1.092 109 H CA 1.583 57.668 56.048 0.062 0.000 1.302 109 H CB -0.144 29.658 29.762 0.067 0.000 1.373 109 H HN 0.454 nan 8.280 nan 0.000 0.497 110 H N 0.579 119.638 119.070 -0.019 0.000 2.390 110 H HA -0.103 4.454 4.556 0.001 0.000 0.298 110 H C 2.217 177.467 175.328 -0.129 0.000 1.106 110 H CA 2.089 58.068 56.048 -0.115 0.000 1.297 110 H CB 0.137 29.921 29.762 0.038 0.000 1.375 110 H HN 0.278 nan 8.280 nan 0.000 0.509 111 K N -0.269 120.041 120.400 -0.151 0.000 2.057 111 K HA -0.105 4.215 4.320 0.001 0.000 0.206 111 K C 2.327 178.867 176.600 -0.101 0.000 1.050 111 K CA 1.466 57.655 56.287 -0.164 0.000 0.935 111 K CB -0.119 32.277 32.500 -0.174 0.000 0.715 111 K HN 0.336 nan 8.250 nan 0.000 0.439 112 V N -0.135 119.762 119.914 -0.029 0.000 2.295 112 V HA -0.223 3.897 4.120 0.001 0.000 0.246 112 V C 2.061 178.130 176.094 -0.041 0.000 1.049 112 V CA 1.446 63.742 62.300 -0.006 0.000 1.024 112 V CB -0.889 30.962 31.823 0.047 0.000 0.648 112 V HN 0.181 nan 8.190 nan 0.000 0.447 113 L N 0.288 121.468 121.223 -0.071 0.000 2.043 113 L HA -0.212 4.129 4.340 0.001 0.000 0.212 113 L C 2.963 179.730 176.870 -0.172 0.000 1.075 113 L CA 2.512 57.271 54.840 -0.135 0.000 0.752 113 L CB -0.850 41.052 42.059 -0.262 0.000 0.891 113 L HN 0.437 nan 8.230 nan 0.000 0.432 114 E N -0.139 119.911 120.200 -0.250 0.000 2.023 114 E HA -0.218 4.132 4.350 0.001 0.000 0.196 114 E C 2.216 178.750 176.600 -0.110 0.000 1.003 114 E CA 1.046 57.320 56.400 -0.211 0.000 0.809 114 E CB -0.071 29.492 29.700 -0.228 0.000 0.755 114 E HN 0.305 nan 8.360 nan 0.000 0.449 115 K N 0.684 121.033 120.400 -0.085 0.000 2.097 115 K HA -0.090 4.230 4.320 0.001 0.000 0.205 115 K C 2.132 178.709 176.600 -0.038 0.000 1.050 115 K CA 0.628 56.886 56.287 -0.048 0.000 0.938 115 K CB -0.380 32.100 32.500 -0.033 0.000 0.718 115 K HN 0.157 nan 8.250 nan 0.000 0.442 116 I N 0.025 120.571 120.570 -0.039 0.000 2.151 116 I HA -0.220 3.951 4.170 0.001 0.000 0.243 116 I C 1.501 177.604 176.117 -0.024 0.000 1.080 116 I CA 2.125 63.410 61.300 -0.025 0.000 1.339 116 I CB -1.026 36.964 38.000 -0.017 0.000 1.039 116 I HN 0.449 nan 8.210 nan 0.000 0.409 117 G N -0.572 108.207 108.800 -0.035 0.000 2.174 117 G HA2 0.019 3.979 3.960 0.001 0.000 0.140 117 G HA3 0.019 3.979 3.960 0.001 0.000 0.140 117 G C 0.387 175.274 174.900 -0.022 0.000 1.031 117 G CA -0.060 45.024 45.100 -0.026 0.000 0.728 117 G HN 0.645 nan 8.290 nan 0.000 0.496 118 A N 0.366 123.163 122.820 -0.039 0.000 2.498 118 A HA 0.506 4.826 4.320 0.001 0.000 0.239 118 A C 1.165 178.731 177.584 -0.029 0.000 1.068 118 A CA 0.850 52.873 52.037 -0.025 0.000 0.766 118 A CB 0.317 19.279 19.000 -0.065 0.000 1.003 118 A HN 0.209 nan 8.150 nan 0.000 0.497 119 D N 0.233 120.647 120.400 0.024 0.000 2.289 119 D HA 0.041 4.682 4.640 0.001 0.000 0.207 119 D C 0.735 176.951 176.300 -0.139 0.000 0.966 119 D CA 1.025 55.029 54.000 0.006 0.000 0.868 119 D CB 0.282 41.164 40.800 0.136 0.000 0.943 119 D HN 0.605 nan 8.370 nan 0.000 0.514 120 R N 0.564 120.932 120.500 -0.220 0.000 2.536 120 R HA 0.265 4.606 4.340 0.001 0.000 0.269 120 R C -1.918 174.238 176.300 -0.240 0.000 1.113 120 R CA -0.484 55.380 56.100 -0.395 0.000 0.948 120 R CB 1.384 31.071 30.300 -1.021 0.000 1.237 120 R HN -0.244 nan 8.270 nan 0.000 0.441 121 I N 5.642 126.103 120.570 -0.181 0.000 2.404 121 I HA 0.417 4.587 4.170 0.001 0.000 0.293 121 I C -0.160 175.850 176.117 -0.177 0.000 0.992 121 I CA -0.941 60.261 61.300 -0.164 0.000 1.149 121 I CB 1.502 39.441 38.000 -0.103 0.000 1.315 121 I HN 0.560 nan 8.210 nan 0.000 0.446 122 I N 5.332 125.749 120.570 -0.256 0.000 2.433 122 I HA 0.275 4.445 4.170 0.001 0.000 0.292 122 I C 0.084 175.940 176.117 -0.436 0.000 1.001 122 I CA -0.264 60.874 61.300 -0.269 0.000 1.119 122 I CB 1.172 39.047 38.000 -0.207 0.000 1.289 122 I HN 0.349 nan 8.210 nan 0.000 0.438 123 H N 6.865 125.832 119.070 -0.171 0.000 2.439 123 H HA 0.232 4.789 4.556 0.001 0.000 0.239 123 H C -1.933 173.292 175.328 -0.173 0.000 1.432 123 H CA -1.668 54.282 56.048 -0.162 0.000 1.373 123 H CB 0.699 30.384 29.762 -0.129 0.000 1.463 123 H HN 0.363 nan 8.280 nan 0.000 0.530 124 P HA -0.278 nan 4.420 nan 0.000 0.222 124 P C 1.613 178.884 177.300 -0.047 0.000 1.155 124 P CA 1.514 64.509 63.100 -0.175 0.000 0.890 124 P CB 0.698 32.228 31.700 -0.282 0.000 0.790 125 E N -0.460 119.726 120.200 -0.024 0.000 2.008 125 E HA -0.139 4.212 4.350 0.001 0.000 0.191 125 E C 1.869 178.463 176.600 -0.010 0.000 0.986 125 E CA 1.500 57.895 56.400 -0.007 0.000 0.807 125 E CB -0.512 29.186 29.700 -0.003 0.000 0.766 125 E HN 0.146 nan 8.360 nan 0.000 0.450 126 K N 0.418 120.810 120.400 -0.013 0.000 2.002 126 K HA -0.119 4.201 4.320 0.001 0.000 0.209 126 K C 1.913 178.501 176.600 -0.021 0.000 1.048 126 K CA 1.427 57.691 56.287 -0.039 0.000 0.930 126 K CB -0.226 32.213 32.500 -0.100 0.000 0.714 126 K HN 0.133 nan 8.250 nan 0.000 0.438 127 D N 0.655 121.057 120.400 0.002 0.000 2.158 127 D HA -0.183 4.458 4.640 0.001 0.000 0.197 127 D C 1.859 178.162 176.300 0.005 0.000 0.995 127 D CA 1.115 55.116 54.000 0.002 0.000 0.846 127 D CB -0.014 40.788 40.800 0.004 0.000 0.941 127 D HN 0.110 nan 8.370 nan 0.000 0.456 128 M N 0.435 120.040 119.600 0.007 0.000 2.229 128 M HA -0.041 4.440 4.480 0.001 0.000 0.264 128 M C 2.208 178.512 176.300 0.007 0.000 1.063 128 M CA 0.878 56.188 55.300 0.016 0.000 1.114 128 M CB -1.046 31.567 32.600 0.022 0.000 1.387 128 M HN -0.022 nan 8.290 nan 0.000 0.420 129 G N 0.155 108.952 108.800 -0.004 0.000 2.480 129 G HA2 -0.193 3.768 3.960 0.001 0.000 0.216 129 G HA3 -0.193 3.768 3.960 0.001 0.000 0.216 129 G C 1.501 176.394 174.900 -0.011 0.000 1.200 129 G CA 1.792 46.885 45.100 -0.012 0.000 0.782 129 G HN 0.446 nan 8.290 nan 0.000 0.554 130 V N -0.489 119.416 119.914 -0.014 0.000 2.392 130 V HA -0.143 3.978 4.120 0.001 0.000 0.249 130 V C 2.399 178.490 176.094 -0.003 0.000 1.059 130 V CA 2.628 64.920 62.300 -0.013 0.000 1.051 130 V CB -0.647 31.166 31.823 -0.015 0.000 0.658 130 V HN 0.368 nan 8.190 nan 0.000 0.455 131 K N -0.342 120.061 120.400 0.005 0.000 2.211 131 K HA 0.062 4.382 4.320 0.001 0.000 0.203 131 K C 2.132 178.740 176.600 0.013 0.000 1.050 131 K CA 1.361 57.656 56.287 0.014 0.000 0.945 131 K CB -0.197 32.318 32.500 0.024 0.000 0.732 131 K HN 0.422 nan 8.250 nan 0.000 0.451 132 I N 1.022 121.596 120.570 0.007 0.000 2.286 132 I HA -0.144 4.026 4.170 0.001 0.000 0.245 132 I C 2.413 178.528 176.117 -0.004 0.000 1.104 132 I CA 1.029 62.332 61.300 0.005 0.000 1.397 132 I CB -1.250 36.751 38.000 0.002 0.000 1.072 132 I HN 0.046 nan 8.210 nan 0.000 0.417 133 A N 0.151 122.966 122.820 -0.009 0.000 1.930 133 A HA -0.262 4.059 4.320 0.001 0.000 0.217 133 A C 2.277 179.852 177.584 -0.016 0.000 1.175 133 A CA 1.811 53.838 52.037 -0.016 0.000 0.627 133 A CB -0.608 18.382 19.000 -0.018 0.000 0.815 133 A HN 0.428 nan 8.150 nan 0.000 0.443 134 Q N 0.100 119.896 119.800 -0.007 0.000 2.084 134 Q HA -0.119 4.221 4.340 0.001 0.000 0.202 134 Q C 2.233 178.232 176.000 -0.002 0.000 0.978 134 Q CA 2.303 58.106 55.803 -0.001 0.000 0.844 134 Q CB -0.484 28.260 28.738 0.009 0.000 0.898 134 Q HN 0.514 nan 8.270 nan 0.000 0.426 135 S N -0.208 115.495 115.700 0.005 0.000 2.348 135 S HA -0.093 4.378 4.470 0.001 0.000 0.221 135 S C 1.780 176.356 174.600 -0.040 0.000 1.033 135 S CA 1.290 59.495 58.200 0.009 0.000 1.010 135 S CB -0.405 62.810 63.200 0.025 0.000 0.891 135 S HN 0.410 nan 8.310 nan 0.000 0.442 136 L N 0.845 122.044 121.223 -0.040 0.000 2.013 136 L HA -0.176 4.165 4.340 0.001 0.000 0.212 136 L C 2.710 179.528 176.870 -0.087 0.000 1.073 136 L CA 1.456 56.259 54.840 -0.062 0.000 0.753 136 L CB -0.697 41.337 42.059 -0.041 0.000 0.890 136 L HN 0.317 nan 8.230 nan 0.000 0.432 137 S N -0.413 115.248 115.700 -0.065 0.000 2.353 137 S HA -0.237 4.234 4.470 0.001 0.000 0.222 137 S C 1.721 176.260 174.600 -0.101 0.000 1.035 137 S CA 1.760 59.921 58.200 -0.065 0.000 1.025 137 S CB -0.262 62.916 63.200 -0.037 0.000 0.902 137 S HN 0.404 nan 8.310 nan 0.000 0.440 138 D N 1.113 121.450 120.400 -0.105 0.000 2.116 138 D HA -0.113 4.527 4.640 0.001 0.000 0.193 138 D C 2.120 178.140 176.300 -0.467 0.000 0.998 138 D CA 1.175 55.082 54.000 -0.155 0.000 0.836 138 D CB -0.488 40.299 40.800 -0.020 0.000 0.951 138 D HN 0.520 nan 8.370 nan 0.000 0.449 139 E N 0.371 120.233 120.200 -0.562 0.000 2.147 139 E HA -0.196 4.155 4.350 0.001 0.000 0.199 139 E C 1.585 177.937 176.600 -0.412 0.000 1.005 139 E CA 0.991 56.980 56.400 -0.684 0.000 0.810 139 E CB -0.387 29.108 29.700 -0.343 0.000 0.736 139 E HN 0.569 nan 8.360 nan 0.000 0.460 140 N N -0.443 118.111 118.700 -0.244 0.000 2.499 140 N HA -0.016 4.725 4.740 0.001 0.000 0.182 140 N C 2.023 177.475 175.510 -0.096 0.000 1.034 140 N CA 0.471 53.438 53.050 -0.139 0.000 0.882 140 N CB 0.427 38.858 38.487 -0.093 0.000 1.125 140 N HN -0.097 nan 8.380 nan 0.000 0.436 141 V N 2.365 122.227 119.914 -0.087 0.000 2.221 141 V HA -0.181 3.939 4.120 0.001 0.000 0.242 141 V C 2.256 178.339 176.094 -0.018 0.000 1.041 141 V CA 1.489 63.764 62.300 -0.041 0.000 0.995 141 V CB -0.785 31.021 31.823 -0.027 0.000 0.635 141 V HN 0.240 nan 8.190 nan 0.000 0.448 142 L N 0.185 121.405 121.223 -0.004 0.000 2.261 142 L HA -0.094 4.247 4.340 0.001 0.000 0.216 142 L C 0.973 177.893 176.870 0.084 0.000 1.114 142 L CA 1.115 56.004 54.840 0.082 0.000 0.777 142 L CB -0.809 41.386 42.059 0.227 0.000 0.910 142 L HN 0.687 nan 8.230 nan 0.000 0.440 143 N N -0.411 118.279 118.700 -0.016 0.000 2.471 143 N HA -0.248 4.493 4.740 0.001 0.000 0.286 143 N C -0.872 174.695 175.510 0.094 0.000 1.327 143 N CA 0.895 53.938 53.050 -0.012 0.000 0.657 143 N CB -0.896 37.600 38.487 0.016 0.000 0.901 143 N HN 0.454 nan 8.380 nan 0.000 0.531 144 Y N 0.000 120.302 120.300 0.003 0.000 2.660 144 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 144 Y CA 0.000 58.102 58.100 0.003 0.000 1.940 144 Y CB 0.000 38.462 38.460 0.004 0.000 1.050 144 Y HN 0.000 nan 8.280 nan 0.000 0.758