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 2gm7_1_C DATA FIRST_RESID 1 DATA SEQUENCE GVTGELRRRA DGIWQRILAH PFVAELYAGT LPMEKFKYYL LQDYNYLVNF DATA SEQUENCE AKALSLAASR APSVDLMKTA LELAYGTVTG EMANYEALLK EVGLSLRDAA DATA SEQUENCE EAEPNRVNVS YMAYLKSTCA LEGFYQCMAA LLPCFWSYAE IAERHGGKLR DATA SEQUENCE ENPVHVYKKW ASVYLSPEYR GLVERLRAVL DSSGLSAEEL WPYFKEASLY DATA SEQUENCE ELEFWQAAYE GH 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.881 174.900 -0.032 0.000 0.946 1 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 2 V N 1.277 121.167 119.914 -0.039 0.000 2.380 2 V HA -0.156 3.963 4.120 -0.001 0.000 0.251 2 V C 3.119 179.181 176.094 -0.053 0.000 1.063 2 V CA 3.037 65.311 62.300 -0.042 0.000 1.055 2 V CB -0.985 30.815 31.823 -0.038 0.000 0.657 2 V HN 0.789 nan 8.190 nan 0.000 0.455 3 T N 0.147 114.676 114.554 -0.041 0.000 2.788 3 T HA -0.101 4.249 4.350 -0.001 0.000 0.268 3 T C 1.922 176.658 174.700 0.059 0.000 1.044 3 T CA 1.401 63.489 62.100 -0.019 0.000 1.139 3 T CB -0.574 68.254 68.868 -0.067 0.000 0.867 3 T HN 0.623 nan 8.240 nan 0.000 0.454 4 G N 1.044 109.878 108.800 0.057 0.000 2.418 4 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.217 4 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.217 4 G C 1.486 176.362 174.900 -0.041 0.000 1.158 4 G CA 0.456 45.600 45.100 0.073 0.000 0.771 4 G HN 0.428 nan 8.290 nan 0.000 0.545 5 E N 0.050 120.205 120.200 -0.074 0.000 2.051 5 E HA -0.078 4.272 4.350 -0.001 0.000 0.192 5 E C 2.681 179.174 176.600 -0.178 0.000 0.991 5 E CA 0.696 57.027 56.400 -0.115 0.000 0.799 5 E CB -0.199 29.441 29.700 -0.100 0.000 0.748 5 E HN 0.427 nan 8.360 nan 0.000 0.449 6 L N 0.404 121.482 121.223 -0.241 0.000 2.042 6 L HA -0.233 4.107 4.340 -0.001 0.000 0.210 6 L C 2.730 179.311 176.870 -0.482 0.000 1.076 6 L CA 1.216 55.804 54.840 -0.421 0.000 0.749 6 L CB -0.455 41.046 42.059 -0.929 0.000 0.893 6 L HN 0.039 nan 8.230 nan 0.000 0.432 7 R N 0.642 120.859 120.500 -0.471 0.000 2.073 7 R HA -0.132 4.208 4.340 -0.001 0.000 0.234 7 R C 2.341 178.431 176.300 -0.351 0.000 1.134 7 R CA 1.558 57.328 56.100 -0.551 0.000 0.952 7 R CB -0.286 29.682 30.300 -0.553 0.000 0.850 7 R HN 0.187 nan 8.270 nan 0.000 0.433 8 R N -0.285 120.086 120.500 -0.215 0.000 2.073 8 R HA -0.047 4.293 4.340 -0.001 0.000 0.234 8 R C 2.471 178.701 176.300 -0.116 0.000 1.134 8 R CA 2.087 58.101 56.100 -0.143 0.000 0.952 8 R CB -0.306 29.926 30.300 -0.114 0.000 0.850 8 R HN 0.195 nan 8.270 nan 0.000 0.433 9 R N 0.094 120.511 120.500 -0.138 0.000 2.120 9 R HA -0.054 4.286 4.340 -0.001 0.000 0.234 9 R C 1.988 178.328 176.300 0.066 0.000 1.123 9 R CA 1.359 57.368 56.100 -0.151 0.000 0.975 9 R CB -0.184 29.853 30.300 -0.440 0.000 0.866 9 R HN 0.201 nan 8.270 nan 0.000 0.446 10 A N 0.638 123.557 122.820 0.164 0.000 2.238 10 A HA -0.070 4.250 4.320 -0.001 0.000 0.208 10 A C 1.306 178.998 177.584 0.180 0.000 1.177 10 A CA 0.612 52.833 52.037 0.306 0.000 0.804 10 A CB -0.114 19.149 19.000 0.438 0.000 0.823 10 A HN 0.161 nan 8.150 nan 0.000 0.482 11 D N 0.607 121.036 120.400 0.047 0.000 2.158 11 D HA -0.130 4.509 4.640 -0.001 0.000 0.197 11 D C 1.954 178.334 176.300 0.133 0.000 0.995 11 D CA 1.821 55.856 54.000 0.059 0.000 0.846 11 D CB -0.307 40.491 40.800 -0.004 0.000 0.941 11 D HN 0.321 nan 8.370 nan 0.000 0.456 12 G N 0.607 109.480 108.800 0.122 0.000 2.459 12 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.217 12 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.217 12 G C 1.659 176.647 174.900 0.145 0.000 1.183 12 G CA 1.383 46.551 45.100 0.113 0.000 0.776 12 G HN 0.471 nan 8.290 nan 0.000 0.552 13 I N -2.316 118.377 120.570 0.206 0.000 2.286 13 I HA 0.102 4.271 4.170 -0.001 0.000 0.245 13 I C 2.290 178.547 176.117 0.233 0.000 1.104 13 I CA 0.454 61.873 61.300 0.198 0.000 1.397 13 I CB -0.606 37.514 38.000 0.200 0.000 1.072 13 I HN 0.169 nan 8.210 nan 0.000 0.417 14 W N 1.047 122.374 121.300 0.045 0.000 2.363 14 W HA -0.111 4.548 4.660 -0.001 0.000 0.296 14 W C 2.717 179.236 176.519 -0.000 0.000 1.212 14 W CA 1.872 59.227 57.345 0.017 0.000 1.260 14 W CB -0.754 28.704 29.460 -0.003 0.000 1.131 14 W HN 0.248 nan 8.180 nan 0.000 0.530 15 Q N -0.248 119.682 119.800 0.215 0.000 2.297 15 Q HA -0.103 4.236 4.340 -0.001 0.000 0.204 15 Q C 2.180 178.213 176.000 0.054 0.000 0.962 15 Q CA 1.255 57.123 55.803 0.108 0.000 0.879 15 Q CB -0.191 28.594 28.738 0.079 0.000 0.947 15 Q HN 0.173 nan 8.270 nan 0.000 0.462 16 R N -0.774 119.763 120.500 0.061 0.000 2.153 16 R HA 0.073 4.413 4.340 -0.001 0.000 0.218 16 R C 1.699 178.018 176.300 0.032 0.000 1.072 16 R CA 0.682 56.801 56.100 0.033 0.000 0.990 16 R CB 0.037 30.363 30.300 0.044 0.000 0.889 16 R HN 0.286 nan 8.270 nan 0.000 0.452 17 I N 0.287 120.863 120.570 0.011 0.000 2.162 17 I HA -0.267 3.902 4.170 -0.001 0.000 0.238 17 I C 1.855 177.885 176.117 -0.145 0.000 1.076 17 I CA 1.137 62.399 61.300 -0.064 0.000 1.353 17 I CB -0.153 37.755 38.000 -0.153 0.000 1.063 17 I HN 0.185 nan 8.210 nan 0.000 0.408 18 L N 0.579 121.746 121.223 -0.092 0.000 2.187 18 L HA -0.190 4.149 4.340 -0.001 0.000 0.213 18 L C 2.209 179.092 176.870 0.021 0.000 1.100 18 L CA 1.173 55.978 54.840 -0.059 0.000 0.765 18 L CB -0.537 41.524 42.059 0.004 0.000 0.904 18 L HN 0.262 nan 8.230 nan 0.000 0.437 19 A N -2.597 120.219 122.820 -0.007 0.000 2.423 19 A HA 0.017 4.336 4.320 -0.001 0.000 0.246 19 A C 0.646 178.181 177.584 -0.082 0.000 1.278 19 A CA -0.296 51.739 52.037 -0.004 0.000 0.903 19 A CB -0.506 18.479 19.000 -0.026 0.000 0.997 19 A HN 0.258 nan 8.150 nan 0.000 0.510 20 H N 1.095 120.030 119.070 -0.225 0.000 2.886 20 H HA 0.105 4.661 4.556 -0.001 0.000 0.329 20 H C -1.718 173.406 175.328 -0.339 0.000 1.044 20 H CA -1.314 54.563 56.048 -0.285 0.000 1.456 20 H CB 1.221 30.784 29.762 -0.331 0.000 1.464 20 H HN 0.040 nan 8.280 nan 0.000 0.573 21 P HA -0.228 nan 4.420 nan 0.000 0.216 21 P C 1.552 178.774 177.300 -0.131 0.000 1.157 21 P CA 1.329 64.210 63.100 -0.365 0.000 0.880 21 P CB -0.187 31.034 31.700 -0.799 0.000 0.791 22 F N 0.106 119.996 119.950 -0.100 0.000 2.043 22 F HA -0.285 4.241 4.527 -0.001 0.000 0.297 22 F C 2.131 177.782 175.800 -0.247 0.000 1.118 22 F CA 1.597 59.631 58.000 0.057 0.000 1.202 22 F CB -0.811 38.246 39.000 0.094 0.000 0.965 22 F HN -0.289 nan 8.300 nan 0.000 0.482 23 V N 0.351 120.155 119.914 -0.184 0.000 2.295 23 V HA -0.349 3.770 4.120 -0.001 0.000 0.246 23 V C 2.656 178.498 176.094 -0.419 0.000 1.049 23 V CA 1.825 63.852 62.300 -0.456 0.000 1.024 23 V CB -1.495 29.803 31.823 -0.876 0.000 0.648 23 V HN 0.540 nan 8.190 nan 0.000 0.447 24 A N -0.355 122.179 122.820 -0.476 0.000 1.873 24 A HA -0.311 4.008 4.320 -0.001 0.000 0.218 24 A C 2.167 179.660 177.584 -0.152 0.000 1.193 24 A CA 2.293 54.104 52.037 -0.376 0.000 0.629 24 A CB -0.613 18.303 19.000 -0.141 0.000 0.826 24 A HN 0.636 nan 8.150 nan 0.000 0.447 25 E N -0.694 119.423 120.200 -0.138 0.000 2.150 25 E HA -0.111 4.239 4.350 -0.001 0.000 0.193 25 E C 2.003 178.484 176.600 -0.199 0.000 0.985 25 E CA 0.836 57.166 56.400 -0.117 0.000 0.814 25 E CB -0.202 29.441 29.700 -0.094 0.000 0.752 25 E HN 0.641 nan 8.360 nan 0.000 0.466 26 L N -0.158 120.871 121.223 -0.324 0.000 1.988 26 L HA -0.217 4.123 4.340 -0.001 0.000 0.207 26 L C 2.075 178.770 176.870 -0.291 0.000 1.071 26 L CA 1.400 55.910 54.840 -0.551 0.000 0.744 26 L CB -0.175 41.535 42.059 -0.582 0.000 0.893 26 L HN 0.166 nan 8.230 nan 0.000 0.433 27 Y N -0.342 119.866 120.300 -0.155 0.000 2.274 27 Y HA -0.206 4.344 4.550 -0.001 0.000 0.290 27 Y C 2.514 178.434 175.900 0.033 0.000 1.145 27 Y CA 1.170 59.276 58.100 0.010 0.000 1.203 27 Y CB -0.640 37.856 38.460 0.061 0.000 0.984 27 Y HN 0.291 nan 8.280 nan 0.000 0.533 28 A N -0.721 122.186 122.820 0.144 0.000 1.929 28 A HA 0.217 4.537 4.320 -0.001 0.000 0.216 28 A C 2.186 179.826 177.584 0.094 0.000 1.176 28 A CA 1.509 53.610 52.037 0.106 0.000 0.628 28 A CB -1.011 18.029 19.000 0.066 0.000 0.816 28 A HN 0.641 nan 8.150 nan 0.000 0.444 29 G N -2.964 105.900 108.800 0.107 0.000 2.159 29 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.227 29 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.227 29 G C 0.807 175.793 174.900 0.142 0.000 0.986 29 G CA 0.930 46.148 45.100 0.197 0.000 0.651 29 G HN 0.487 nan 8.290 nan 0.000 0.523 30 T N 0.188 114.781 114.554 0.065 0.000 3.014 30 T HA 0.190 4.540 4.350 -0.001 0.000 0.263 30 T C 1.150 175.855 174.700 0.008 0.000 1.078 30 T CA 0.772 62.888 62.100 0.028 0.000 1.135 30 T CB 0.139 69.010 68.868 0.005 0.000 0.895 30 T HN 0.475 nan 8.240 nan 0.000 0.480 31 L N 3.933 125.125 121.223 -0.051 0.000 2.601 31 L HA 0.184 4.524 4.340 -0.001 0.000 0.277 31 L C -2.437 174.417 176.870 -0.026 0.000 1.219 31 L CA -1.974 52.764 54.840 -0.170 0.000 0.915 31 L CB -0.105 41.649 42.059 -0.508 0.000 1.160 31 L HN -0.078 nan 8.230 nan 0.000 0.494 32 P HA 0.010 nan 4.420 nan 0.000 0.267 32 P C 0.488 177.830 177.300 0.070 0.000 1.205 32 P CA -0.097 62.996 63.100 -0.012 0.000 0.765 32 P CB 0.576 32.235 31.700 -0.068 0.000 0.828 33 M N 3.382 123.058 119.600 0.127 0.000 2.195 33 M HA -0.205 4.274 4.480 -0.001 0.000 0.260 33 M C 1.483 177.913 176.300 0.216 0.000 1.066 33 M CA 1.889 57.317 55.300 0.213 0.000 1.089 33 M CB -0.709 31.956 32.600 0.108 0.000 1.377 33 M HN 0.254 nan 8.290 nan 0.000 0.411 34 E N 0.245 120.516 120.200 0.120 0.000 2.110 34 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 34 E C 2.005 178.696 176.600 0.151 0.000 0.988 34 E CA 1.211 57.677 56.400 0.111 0.000 0.804 34 E CB -0.320 29.407 29.700 0.045 0.000 0.745 34 E HN 0.616 nan 8.360 nan 0.000 0.458 35 K N -0.117 120.347 120.400 0.107 0.000 2.057 35 K HA -0.119 4.201 4.320 -0.001 0.000 0.206 35 K C 2.128 178.938 176.600 0.349 0.000 1.050 35 K CA 0.959 57.341 56.287 0.159 0.000 0.935 35 K CB -0.329 32.134 32.500 -0.062 0.000 0.715 35 K HN 0.044 nan 8.250 nan 0.000 0.439 36 F N 2.726 122.743 119.950 0.111 0.000 2.095 36 F HA -0.201 4.326 4.527 -0.001 0.000 0.298 36 F C 1.949 177.934 175.800 0.308 0.000 1.104 36 F CA 1.608 59.727 58.000 0.197 0.000 1.232 36 F CB -0.026 39.047 39.000 0.121 0.000 0.987 36 F HN -0.132 nan 8.300 nan 0.000 0.475 37 K N -1.183 119.374 120.400 0.262 0.000 2.063 37 K HA -0.265 4.054 4.320 -0.001 0.000 0.208 37 K C 2.051 178.731 176.600 0.132 0.000 1.048 37 K CA 1.897 58.272 56.287 0.147 0.000 0.928 37 K CB -0.724 31.882 32.500 0.177 0.000 0.713 37 K HN 0.391 nan 8.250 nan 0.000 0.442 38 Y N 0.382 120.737 120.300 0.093 0.000 2.145 38 Y HA -0.322 4.228 4.550 -0.000 0.000 0.286 38 Y C 2.273 178.224 175.900 0.084 0.000 1.145 38 Y CA 1.518 59.667 58.100 0.083 0.000 1.148 38 Y CB -0.550 37.970 38.460 0.100 0.000 0.981 38 Y HN 0.109 nan 8.280 nan 0.000 0.507 39 Y N 0.303 120.626 120.300 0.039 0.000 2.128 39 Y HA -0.296 4.254 4.550 -0.001 0.000 0.284 39 Y C 2.150 177.949 175.900 -0.169 0.000 1.154 39 Y CA 2.052 60.084 58.100 -0.112 0.000 1.149 39 Y CB -0.709 37.776 38.460 0.042 0.000 0.976 39 Y HN 0.176 nan 8.280 nan 0.000 0.505 40 L N -0.901 120.170 121.223 -0.253 0.000 2.012 40 L HA -0.266 4.074 4.340 -0.001 0.000 0.210 40 L C 2.354 179.223 176.870 -0.001 0.000 1.073 40 L CA 0.864 55.602 54.840 -0.169 0.000 0.748 40 L CB -0.756 41.229 42.059 -0.124 0.000 0.891 40 L HN 0.290 nan 8.230 nan 0.000 0.431 41 L N -0.454 120.735 121.223 -0.056 0.000 2.042 41 L HA -0.227 4.112 4.340 -0.001 0.000 0.210 41 L C 2.696 179.520 176.870 -0.077 0.000 1.076 41 L CA 1.700 56.518 54.840 -0.036 0.000 0.749 41 L CB -1.437 40.575 42.059 -0.078 0.000 0.893 41 L HN 0.369 nan 8.230 nan 0.000 0.432 42 Q N -0.507 119.147 119.800 -0.243 0.000 2.291 42 Q HA -0.162 4.178 4.340 -0.001 0.000 0.205 42 Q C 1.746 177.731 176.000 -0.026 0.000 0.970 42 Q CA 0.909 56.605 55.803 -0.177 0.000 0.876 42 Q CB -0.278 28.250 28.738 -0.351 0.000 0.935 42 Q HN 0.502 nan 8.270 nan 0.000 0.455 43 D N -0.383 119.898 120.400 -0.199 0.000 2.218 43 D HA -0.150 4.490 4.640 -0.001 0.000 0.204 43 D C 1.576 177.663 176.300 -0.355 0.000 0.976 43 D CA 0.593 54.360 54.000 -0.389 0.000 0.853 43 D CB -0.263 40.121 40.800 -0.693 0.000 0.939 43 D HN 0.299 nan 8.370 nan 0.000 0.481 44 Y N 1.524 121.654 120.300 -0.283 0.000 2.097 44 Y HA -0.286 4.263 4.550 -0.001 0.000 0.282 44 Y C 2.077 177.909 175.900 -0.114 0.000 1.152 44 Y CA 1.900 59.900 58.100 -0.167 0.000 1.136 44 Y CB -0.413 38.092 38.460 0.073 0.000 0.975 44 Y HN -0.109 nan 8.280 nan 0.000 0.498 45 N N -0.880 117.839 118.700 0.031 0.000 2.166 45 N HA -0.264 4.475 4.740 -0.001 0.000 0.186 45 N C 1.833 177.267 175.510 -0.126 0.000 1.019 45 N CA 1.610 54.634 53.050 -0.043 0.000 0.856 45 N CB -0.675 37.840 38.487 0.047 0.000 0.993 45 N HN 0.625 nan 8.380 nan 0.000 0.426 46 Y N 0.208 120.343 120.300 -0.275 0.000 2.145 46 Y HA -0.141 4.409 4.550 -0.001 0.000 0.286 46 Y C 2.209 177.868 175.900 -0.401 0.000 1.145 46 Y CA 1.210 59.067 58.100 -0.404 0.000 1.148 46 Y CB -0.173 37.938 38.460 -0.581 0.000 0.981 46 Y HN 0.132 nan 8.280 nan 0.000 0.507 47 L N -0.930 120.188 121.223 -0.174 0.000 2.005 47 L HA -0.196 4.143 4.340 -0.001 0.000 0.207 47 L C 2.227 178.966 176.870 -0.218 0.000 1.072 47 L CA 1.296 55.984 54.840 -0.253 0.000 0.744 47 L CB -0.539 41.265 42.059 -0.425 0.000 0.895 47 L HN 0.125 nan 8.230 nan 0.000 0.433 48 V N 0.503 120.209 119.914 -0.348 0.000 2.255 48 V HA -0.333 3.787 4.120 -0.001 0.000 0.247 48 V C 2.227 178.211 176.094 -0.183 0.000 1.051 48 V CA 2.251 64.366 62.300 -0.308 0.000 1.018 48 V CB -0.872 30.692 31.823 -0.431 0.000 0.641 48 V HN 0.540 nan 8.190 nan 0.000 0.445 49 N N -0.909 117.681 118.700 -0.184 0.000 2.331 49 N HA -0.098 4.642 4.740 -0.001 0.000 0.180 49 N C 1.696 177.095 175.510 -0.186 0.000 1.019 49 N CA 1.185 54.127 53.050 -0.180 0.000 0.881 49 N CB -0.242 38.119 38.487 -0.210 0.000 0.972 49 N HN 0.512 nan 8.380 nan 0.000 0.435 50 F N 1.854 121.615 119.950 -0.314 0.000 2.259 50 F HA -0.015 4.511 4.527 -0.001 0.000 0.298 50 F C 2.277 177.968 175.800 -0.182 0.000 1.088 50 F CA 0.710 58.530 58.000 -0.300 0.000 1.358 50 F CB 0.005 38.822 39.000 -0.305 0.000 1.040 50 F HN -0.020 nan 8.300 nan 0.000 0.505 51 A N 0.053 122.889 122.820 0.026 0.000 1.902 51 A HA -0.195 4.125 4.320 -0.001 0.000 0.217 51 A C 2.242 179.787 177.584 -0.065 0.000 1.181 51 A CA 1.687 53.723 52.037 -0.003 0.000 0.623 51 A CB -0.597 18.390 19.000 -0.021 0.000 0.818 51 A HN 0.356 nan 8.150 nan 0.000 0.443 52 K N -0.358 119.980 120.400 -0.104 0.000 2.032 52 K HA -0.133 4.186 4.320 -0.001 0.000 0.209 52 K C 2.355 178.861 176.600 -0.156 0.000 1.048 52 K CA 1.234 57.452 56.287 -0.116 0.000 0.927 52 K CB -0.377 32.049 32.500 -0.123 0.000 0.712 52 K HN 0.444 nan 8.250 nan 0.000 0.441 53 A N 1.411 124.085 122.820 -0.243 0.000 1.883 53 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 53 A C 2.135 179.559 177.584 -0.266 0.000 1.186 53 A CA 1.465 53.310 52.037 -0.320 0.000 0.624 53 A CB -0.739 17.941 19.000 -0.533 0.000 0.822 53 A HN 0.204 nan 8.150 nan 0.000 0.444 54 L N -0.466 120.616 121.223 -0.235 0.000 2.131 54 L HA -0.152 4.187 4.340 -0.001 0.000 0.210 54 L C 2.814 179.652 176.870 -0.054 0.000 1.092 54 L CA 1.321 56.092 54.840 -0.115 0.000 0.759 54 L CB -0.278 41.776 42.059 -0.009 0.000 0.903 54 L HN 0.339 nan 8.230 nan 0.000 0.435 55 S N -0.107 115.559 115.700 -0.057 0.000 2.368 55 S HA -0.101 4.368 4.470 -0.001 0.000 0.224 55 S C 1.943 176.516 174.600 -0.044 0.000 1.029 55 S CA 1.047 59.226 58.200 -0.034 0.000 0.988 55 S CB -0.209 62.971 63.200 -0.034 0.000 0.838 55 S HN 0.270 nan 8.310 nan 0.000 0.462 56 L N 1.266 122.445 121.223 -0.073 0.000 2.017 56 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 56 L C 2.797 179.639 176.870 -0.047 0.000 1.073 56 L CA 1.221 56.017 54.840 -0.073 0.000 0.745 56 L CB -0.743 41.252 42.059 -0.107 0.000 0.894 56 L HN 0.306 nan 8.230 nan 0.000 0.432 57 A N 0.177 122.965 122.820 -0.054 0.000 1.873 57 A HA -0.276 4.044 4.320 -0.001 0.000 0.218 57 A C 2.550 180.225 177.584 0.151 0.000 1.193 57 A CA 2.165 54.218 52.037 0.027 0.000 0.629 57 A CB -0.998 17.967 19.000 -0.059 0.000 0.826 57 A HN 0.416 nan 8.150 nan 0.000 0.447 58 A N 0.320 123.188 122.820 0.081 0.000 1.917 58 A HA -0.165 4.155 4.320 -0.001 0.000 0.219 58 A C 2.477 180.046 177.584 -0.025 0.000 1.182 58 A CA 2.713 54.773 52.037 0.039 0.000 0.633 58 A CB -1.240 17.767 19.000 0.011 0.000 0.819 58 A HN 1.272 nan 8.150 nan 0.000 0.448 59 S N 0.138 115.824 115.700 -0.023 0.000 2.462 59 S HA -0.170 4.300 4.470 -0.001 0.000 0.243 59 S C 1.185 175.750 174.600 -0.057 0.000 1.003 59 S CA 1.199 59.373 58.200 -0.043 0.000 0.970 59 S CB -0.310 62.867 63.200 -0.038 0.000 0.762 59 S HN 0.739 nan 8.310 nan 0.000 0.510 60 R N 0.325 120.793 120.500 -0.054 0.000 2.648 60 R HA 0.627 4.967 4.340 -0.001 0.000 0.341 60 R C -0.420 175.771 176.300 -0.181 0.000 1.154 60 R CA -0.062 55.990 56.100 -0.081 0.000 1.228 60 R CB -0.335 29.944 30.300 -0.036 0.000 1.311 60 R HN 0.215 nan 8.270 nan 0.000 0.659 61 A N 2.148 124.749 122.820 -0.365 0.000 2.401 61 A HA 0.457 4.776 4.320 -0.001 0.000 0.259 61 A C -1.473 175.759 177.584 -0.587 0.000 1.103 61 A CA -1.235 50.268 52.037 -0.891 0.000 0.789 61 A CB 0.540 19.043 19.000 -0.830 0.000 1.035 61 A HN 0.165 nan 8.150 nan 0.000 0.491 62 P HA -0.066 nan 4.420 nan 0.000 0.219 62 P C 0.551 177.713 177.300 -0.229 0.000 1.146 62 P CA 1.705 64.624 63.100 -0.302 0.000 0.808 62 P CB 0.112 31.689 31.700 -0.206 0.000 0.779 63 S N -2.859 112.668 115.700 -0.288 0.000 2.709 63 S HA 0.362 4.832 4.470 -0.001 0.000 0.302 63 S C 0.930 175.413 174.600 -0.196 0.000 1.127 63 S CA -0.766 57.324 58.200 -0.183 0.000 0.905 63 S CB 1.331 64.458 63.200 -0.121 0.000 1.151 63 S HN -0.219 nan 8.310 nan 0.000 0.510 64 V N 1.089 120.924 119.914 -0.130 0.000 2.407 64 V HA -0.069 4.050 4.120 -0.001 0.000 0.245 64 V C 2.068 178.100 176.094 -0.104 0.000 1.041 64 V CA 1.828 64.061 62.300 -0.111 0.000 1.040 64 V CB -0.847 30.929 31.823 -0.078 0.000 0.671 64 V HN 0.866 nan 8.190 nan 0.000 0.455 65 D N 0.217 120.564 120.400 -0.087 0.000 2.144 65 D HA -0.129 4.510 4.640 -0.001 0.000 0.199 65 D C 2.014 178.270 176.300 -0.074 0.000 0.984 65 D CA 1.086 55.047 54.000 -0.065 0.000 0.834 65 D CB -0.011 40.764 40.800 -0.043 0.000 0.955 65 D HN 0.225 nan 8.370 nan 0.000 0.465 66 L N 0.648 121.795 121.223 -0.126 0.000 2.141 66 L HA -0.044 4.295 4.340 -0.001 0.000 0.209 66 L C 2.364 179.133 176.870 -0.168 0.000 1.094 66 L CA 0.999 55.742 54.840 -0.161 0.000 0.763 66 L CB -0.808 41.011 42.059 -0.401 0.000 0.908 66 L HN 0.075 nan 8.230 nan 0.000 0.437 67 M N -0.832 118.645 119.600 -0.205 0.000 2.067 67 M HA -0.279 4.201 4.480 -0.001 0.000 0.260 67 M C 2.231 178.494 176.300 -0.062 0.000 1.069 67 M CA 1.730 56.947 55.300 -0.139 0.000 1.117 67 M CB -0.103 32.414 32.600 -0.137 0.000 1.334 67 M HN 0.121 nan 8.290 nan 0.000 0.407 68 K N -0.772 119.593 120.400 -0.059 0.000 2.113 68 K HA -0.169 4.151 4.320 -0.001 0.000 0.208 68 K C 1.740 178.334 176.600 -0.011 0.000 1.047 68 K CA 2.044 58.309 56.287 -0.035 0.000 0.928 68 K CB -0.383 32.095 32.500 -0.037 0.000 0.716 68 K HN 0.460 nan 8.250 nan 0.000 0.446 69 T N 0.950 115.503 114.554 -0.002 0.000 2.701 69 T HA -0.144 4.205 4.350 -0.001 0.000 0.263 69 T C 2.025 176.745 174.700 0.035 0.000 1.040 69 T CA 1.393 63.502 62.100 0.015 0.000 1.147 69 T CB -0.311 68.575 68.868 0.030 0.000 0.865 69 T HN 0.340 nan 8.240 nan 0.000 0.426 70 A N 1.510 124.371 122.820 0.069 0.000 1.865 70 A HA -0.065 4.255 4.320 -0.001 0.000 0.217 70 A C 2.229 179.850 177.584 0.061 0.000 1.191 70 A CA 1.355 53.440 52.037 0.081 0.000 0.623 70 A CB -0.951 18.127 19.000 0.129 0.000 0.826 70 A HN 0.325 nan 8.150 nan 0.000 0.444 71 L N 0.536 121.783 121.223 0.040 0.000 2.042 71 L HA -0.211 4.129 4.340 -0.001 0.000 0.210 71 L C 2.650 179.569 176.870 0.082 0.000 1.076 71 L CA 2.478 57.343 54.840 0.041 0.000 0.749 71 L CB -1.063 40.996 42.059 -0.001 0.000 0.893 71 L HN 0.786 nan 8.230 nan 0.000 0.432 72 E N -1.352 118.889 120.200 0.068 0.000 2.106 72 E HA -0.230 4.119 4.350 -0.001 0.000 0.192 72 E C 2.235 178.918 176.600 0.139 0.000 0.984 72 E CA 0.922 57.387 56.400 0.108 0.000 0.806 72 E CB -0.507 29.230 29.700 0.061 0.000 0.750 72 E HN 0.264 nan 8.360 nan 0.000 0.458 73 L N 1.525 122.809 121.223 0.101 0.000 2.005 73 L HA -0.064 4.275 4.340 -0.001 0.000 0.207 73 L C 2.628 179.596 176.870 0.163 0.000 1.072 73 L CA 2.097 57.011 54.840 0.124 0.000 0.744 73 L CB -0.940 41.181 42.059 0.104 0.000 0.895 73 L HN 0.300 nan 8.230 nan 0.000 0.433 74 A N -1.541 121.366 122.820 0.144 0.000 1.892 74 A HA -0.339 3.981 4.320 -0.001 0.000 0.218 74 A C 2.338 180.005 177.584 0.138 0.000 1.188 74 A CA 2.164 54.276 52.037 0.125 0.000 0.631 74 A CB -1.261 17.792 19.000 0.089 0.000 0.822 74 A HN 0.547 nan 8.150 nan 0.000 0.447 75 Y N 0.850 121.169 120.300 0.031 0.000 2.224 75 Y HA -0.032 4.518 4.550 -0.000 0.000 0.289 75 Y C 2.458 178.379 175.900 0.034 0.000 1.146 75 Y CA 1.205 59.319 58.100 0.024 0.000 1.182 75 Y CB -0.792 37.677 38.460 0.016 0.000 0.983 75 Y HN 0.228 nan 8.280 nan 0.000 0.524 76 G N -1.135 107.698 108.800 0.055 0.000 2.421 76 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.216 76 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.216 76 G C 1.694 176.566 174.900 -0.047 0.000 1.171 76 G CA 1.519 46.610 45.100 -0.015 0.000 0.775 76 G HN 0.399 nan 8.290 nan 0.000 0.543 77 T N 0.185 114.748 114.554 0.016 0.000 2.778 77 T HA -0.100 4.250 4.350 -0.001 0.000 0.269 77 T C 2.146 176.804 174.700 -0.070 0.000 1.050 77 T CA 1.263 63.359 62.100 -0.006 0.000 1.137 77 T CB -0.126 68.771 68.868 0.047 0.000 0.860 77 T HN 0.061 nan 8.240 nan 0.000 0.468 78 V N 0.333 120.182 119.914 -0.108 0.000 3.650 78 V HA 0.083 4.203 4.120 -0.001 0.000 0.271 78 V C 1.893 177.870 176.094 -0.195 0.000 1.281 78 V CA 1.019 63.244 62.300 -0.126 0.000 1.120 78 V CB 0.170 31.941 31.823 -0.086 0.000 0.856 78 V HN 0.505 nan 8.190 nan 0.000 0.443 79 T N -1.049 113.324 114.554 -0.302 0.000 3.478 79 T HA 0.189 4.538 4.350 -0.001 0.000 0.223 79 T C 1.746 176.351 174.700 -0.159 0.000 0.958 79 T CA 0.736 62.636 62.100 -0.334 0.000 1.324 79 T CB -0.394 68.032 68.868 -0.737 0.000 1.262 79 T HN 0.361 nan 8.240 nan 0.000 0.379 80 G N 1.174 109.894 108.800 -0.134 0.000 2.453 80 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.215 80 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.215 80 G C 1.393 176.283 174.900 -0.016 0.000 1.201 80 G CA 0.842 45.913 45.100 -0.048 0.000 0.784 80 G HN 0.489 nan 8.290 nan 0.000 0.545 81 E N -0.557 119.632 120.200 -0.018 0.000 2.049 81 E HA -0.233 4.116 4.350 -0.001 0.000 0.198 81 E C 2.405 179.031 176.600 0.044 0.000 1.007 81 E CA 1.526 57.925 56.400 -0.002 0.000 0.809 81 E CB -0.207 29.470 29.700 -0.038 0.000 0.749 81 E HN 0.375 nan 8.360 nan 0.000 0.450 82 M N 0.714 120.333 119.600 0.031 0.000 2.106 82 M HA -0.209 4.270 4.480 -0.001 0.000 0.259 82 M C 2.035 178.407 176.300 0.120 0.000 1.068 82 M CA 1.961 57.327 55.300 0.110 0.000 1.100 82 M CB -0.282 32.350 32.600 0.053 0.000 1.351 82 M HN 0.115 nan 8.290 nan 0.000 0.404 83 A N 0.004 122.856 122.820 0.054 0.000 1.883 83 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 83 A C 1.968 179.588 177.584 0.061 0.000 1.186 83 A CA 2.316 54.378 52.037 0.042 0.000 0.624 83 A CB -1.322 17.689 19.000 0.019 0.000 0.822 83 A HN 0.779 nan 8.150 nan 0.000 0.444 84 N N -1.966 116.777 118.700 0.072 0.000 2.166 84 N HA -0.196 4.543 4.740 -0.001 0.000 0.186 84 N C 1.804 177.407 175.510 0.154 0.000 1.019 84 N CA 1.527 54.629 53.050 0.087 0.000 0.856 84 N CB -0.301 38.218 38.487 0.054 0.000 0.993 84 N HN 0.634 nan 8.380 nan 0.000 0.426 85 Y N 2.308 122.631 120.300 0.038 0.000 2.145 85 Y HA -0.165 4.384 4.550 -0.001 0.000 0.286 85 Y C 2.377 178.318 175.900 0.068 0.000 1.145 85 Y CA 1.418 59.553 58.100 0.058 0.000 1.148 85 Y CB -0.490 37.987 38.460 0.027 0.000 0.981 85 Y HN 0.050 nan 8.280 nan 0.000 0.507 86 E N -0.098 120.039 120.200 -0.106 0.000 2.110 86 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 86 E C 2.199 178.742 176.600 -0.095 0.000 0.988 86 E CA 1.075 57.363 56.400 -0.186 0.000 0.804 86 E CB -0.299 29.363 29.700 -0.062 0.000 0.745 86 E HN 0.552 nan 8.360 nan 0.000 0.458 87 A N 0.461 123.276 122.820 -0.008 0.000 2.015 87 A HA -0.112 4.207 4.320 -0.001 0.000 0.219 87 A C 2.004 179.629 177.584 0.067 0.000 1.163 87 A CA 0.758 52.814 52.037 0.032 0.000 0.646 87 A CB -0.286 18.748 19.000 0.057 0.000 0.806 87 A HN 0.303 nan 8.150 nan 0.000 0.448 88 L N -0.738 120.539 121.223 0.090 0.000 2.162 88 L HA 0.080 4.419 4.340 -0.001 0.000 0.205 88 L C 2.292 179.235 176.870 0.123 0.000 1.086 88 L CA 1.084 56.037 54.840 0.187 0.000 0.778 88 L CB -0.286 41.962 42.059 0.315 0.000 0.928 88 L HN 0.364 nan 8.230 nan 0.000 0.446 89 L N -1.016 120.178 121.223 -0.048 0.000 2.093 89 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 89 L C 2.511 179.365 176.870 -0.027 0.000 1.085 89 L CA 0.943 55.725 54.840 -0.096 0.000 0.755 89 L CB -0.583 41.296 42.059 -0.300 0.000 0.904 89 L HN 0.150 nan 8.230 nan 0.000 0.435 90 K N 0.280 120.665 120.400 -0.025 0.000 2.097 90 K HA -0.173 4.146 4.320 -0.001 0.000 0.206 90 K C 1.884 178.497 176.600 0.023 0.000 1.049 90 K CA 1.263 57.547 56.287 -0.006 0.000 0.933 90 K CB -0.201 32.295 32.500 -0.007 0.000 0.717 90 K HN 0.442 nan 8.250 nan 0.000 0.442 91 E N 0.432 120.666 120.200 0.057 0.000 2.204 91 E HA -0.105 4.245 4.350 -0.001 0.000 0.195 91 E C 1.577 178.221 176.600 0.075 0.000 0.990 91 E CA 0.645 57.087 56.400 0.070 0.000 0.821 91 E CB 0.171 29.948 29.700 0.127 0.000 0.750 91 E HN -0.037 nan 8.360 nan 0.000 0.477 92 V N -0.129 119.846 119.914 0.103 0.000 3.649 92 V HA 0.074 4.193 4.120 -0.001 0.000 0.275 92 V C 1.198 177.332 176.094 0.066 0.000 1.281 92 V CA 0.920 63.290 62.300 0.117 0.000 1.143 92 V CB 0.288 32.236 31.823 0.208 0.000 0.892 92 V HN 0.496 nan 8.190 nan 0.000 0.441 93 G N 0.423 109.244 108.800 0.036 0.000 2.143 93 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.249 93 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.249 93 G C 0.054 174.956 174.900 0.004 0.000 0.981 93 G CA 0.496 45.605 45.100 0.015 0.000 0.665 93 G HN 0.455 nan 8.290 nan 0.000 0.528 94 L N 0.526 121.747 121.223 -0.003 0.000 2.365 94 L HA 0.813 5.153 4.340 -0.001 0.000 0.267 94 L C 0.889 177.720 176.870 -0.065 0.000 1.033 94 L CA -0.326 54.495 54.840 -0.031 0.000 0.802 94 L CB 1.895 43.934 42.059 -0.033 0.000 1.267 94 L HN 0.407 nan 8.230 nan 0.000 0.457 95 S N -0.669 114.980 115.700 -0.085 0.000 2.632 95 S HA 0.466 4.936 4.470 -0.001 0.000 0.289 95 S C 0.556 175.069 174.600 -0.146 0.000 1.115 95 S CA -0.882 57.257 58.200 -0.102 0.000 0.889 95 S CB 1.472 64.628 63.200 -0.072 0.000 1.116 95 S HN 0.572 nan 8.310 nan 0.000 0.486 96 L N 0.800 121.936 121.223 -0.144 0.000 2.079 96 L HA -0.073 4.267 4.340 -0.001 0.000 0.210 96 L C 3.042 179.793 176.870 -0.198 0.000 1.081 96 L CA 1.323 56.070 54.840 -0.155 0.000 0.752 96 L CB -0.359 41.661 42.059 -0.065 0.000 0.896 96 L HN 0.826 nan 8.230 nan 0.000 0.433 97 R N 0.108 120.523 120.500 -0.141 0.000 2.083 97 R HA -0.201 4.139 4.340 -0.001 0.000 0.237 97 R C 1.830 178.037 176.300 -0.156 0.000 1.137 97 R CA 2.016 58.033 56.100 -0.138 0.000 0.951 97 R CB -0.235 30.015 30.300 -0.083 0.000 0.851 97 R HN 0.377 nan 8.270 nan 0.000 0.434 98 D N 0.247 120.571 120.400 -0.127 0.000 2.104 98 D HA -0.178 4.462 4.640 -0.001 0.000 0.194 98 D C 1.757 177.975 176.300 -0.137 0.000 0.994 98 D CA 1.674 55.612 54.000 -0.104 0.000 0.830 98 D CB -0.368 40.388 40.800 -0.074 0.000 0.959 98 D HN 0.379 nan 8.370 nan 0.000 0.452 99 A N 1.274 123.985 122.820 -0.182 0.000 1.865 99 A HA -0.102 4.218 4.320 -0.001 0.000 0.217 99 A C 2.379 179.709 177.584 -0.423 0.000 1.191 99 A CA 2.660 54.584 52.037 -0.188 0.000 0.623 99 A CB -0.926 18.035 19.000 -0.066 0.000 0.826 99 A HN 0.249 nan 8.150 nan 0.000 0.444 100 A N -0.263 122.089 122.820 -0.780 0.000 1.917 100 A HA -0.227 4.092 4.320 -0.001 0.000 0.219 100 A C 1.881 179.302 177.584 -0.271 0.000 1.182 100 A CA 1.874 53.430 52.037 -0.802 0.000 0.633 100 A CB -0.560 18.093 19.000 -0.578 0.000 0.819 100 A HN 0.671 nan 8.150 nan 0.000 0.448 101 E N -0.223 119.864 120.200 -0.188 0.000 2.371 101 E HA 0.253 4.602 4.350 -0.001 0.000 0.194 101 E C 0.849 177.417 176.600 -0.053 0.000 1.012 101 E CA 0.059 56.406 56.400 -0.088 0.000 0.860 101 E CB -0.146 29.512 29.700 -0.071 0.000 0.811 101 E HN 0.612 nan 8.360 nan 0.000 0.502 102 A N 2.075 124.856 122.820 -0.064 0.000 2.511 102 A HA -0.045 4.274 4.320 -0.001 0.000 0.242 102 A C 0.089 177.670 177.584 -0.004 0.000 1.069 102 A CA 0.050 52.070 52.037 -0.029 0.000 0.763 102 A CB 0.124 19.099 19.000 -0.041 0.000 1.001 102 A HN 0.123 nan 8.150 nan 0.000 0.498 103 E N 3.064 123.270 120.200 0.009 0.000 2.180 103 E HA 0.285 4.634 4.350 -0.001 0.000 0.283 103 E C -2.303 174.308 176.600 0.018 0.000 1.061 103 E CA -1.881 54.532 56.400 0.023 0.000 0.861 103 E CB 0.406 30.128 29.700 0.037 0.000 1.056 103 E HN 0.397 nan 8.360 nan 0.000 0.407 104 P HA -0.021 nan 4.420 nan 0.000 0.268 104 P C -0.843 176.479 177.300 0.036 0.000 1.205 104 P CA -0.207 62.908 63.100 0.024 0.000 0.771 104 P CB 0.461 32.188 31.700 0.045 0.000 0.858 105 N N 2.568 121.285 118.700 0.029 0.000 2.327 105 N HA 0.107 4.847 4.740 -0.001 0.000 0.257 105 N C 1.051 176.603 175.510 0.070 0.000 1.281 105 N CA -0.185 52.902 53.050 0.061 0.000 0.942 105 N CB 0.321 38.855 38.487 0.077 0.000 1.199 105 N HN 0.092 nan 8.380 nan 0.000 0.532 106 R N -0.339 120.205 120.500 0.075 0.000 2.073 106 R HA -0.028 4.312 4.340 -0.001 0.000 0.234 106 R C 1.924 178.297 176.300 0.122 0.000 1.134 106 R CA 0.951 57.102 56.100 0.085 0.000 0.952 106 R CB -1.584 28.760 30.300 0.074 0.000 0.850 106 R HN 0.499 nan 8.270 nan 0.000 0.433 107 V N 2.566 122.559 119.914 0.132 0.000 2.287 107 V HA -0.281 3.839 4.120 -0.001 0.000 0.248 107 V C 2.370 178.643 176.094 0.298 0.000 1.053 107 V CA 2.018 64.449 62.300 0.218 0.000 1.027 107 V CB -0.706 31.220 31.823 0.171 0.000 0.646 107 V HN 0.336 nan 8.190 nan 0.000 0.447 108 N N 0.624 119.488 118.700 0.274 0.000 2.018 108 N HA -0.166 4.574 4.740 -0.001 0.000 0.196 108 N C 1.769 177.356 175.510 0.128 0.000 1.043 108 N CA 2.084 55.329 53.050 0.325 0.000 0.856 108 N CB -0.515 38.136 38.487 0.273 0.000 1.042 108 N HN 0.286 nan 8.380 nan 0.000 0.423 109 V N 0.643 120.610 119.914 0.088 0.000 2.287 109 V HA -0.198 3.922 4.120 -0.001 0.000 0.248 109 V C 2.462 178.569 176.094 0.021 0.000 1.053 109 V CA 1.953 64.273 62.300 0.034 0.000 1.027 109 V CB -0.795 31.053 31.823 0.042 0.000 0.646 109 V HN 0.324 nan 8.190 nan 0.000 0.447 110 S N -1.281 114.465 115.700 0.077 0.000 2.382 110 S HA -0.200 4.269 4.470 -0.001 0.000 0.228 110 S C 1.899 176.419 174.600 -0.134 0.000 1.027 110 S CA 1.643 59.895 58.200 0.086 0.000 0.991 110 S CB -0.414 62.942 63.200 0.260 0.000 0.823 110 S HN 0.667 nan 8.310 nan 0.000 0.469 111 Y N 2.051 122.101 120.300 -0.416 0.000 2.220 111 Y HA 0.015 4.565 4.550 -0.000 0.000 0.291 111 Y C 2.015 177.622 175.900 -0.489 0.000 1.129 111 Y CA 1.003 58.603 58.100 -0.834 0.000 1.161 111 Y CB -0.563 37.617 38.460 -0.467 0.000 0.997 111 Y HN 0.124 nan 8.280 nan 0.000 0.522 112 M N 0.044 119.446 119.600 -0.329 0.000 2.175 112 M HA -0.038 4.442 4.480 -0.001 0.000 0.264 112 M C 2.471 178.624 176.300 -0.246 0.000 1.063 112 M CA 1.336 56.407 55.300 -0.381 0.000 1.119 112 M CB -1.956 30.462 32.600 -0.302 0.000 1.377 112 M HN 0.328 nan 8.290 nan 0.000 0.415 113 A N -0.558 122.172 122.820 -0.149 0.000 1.883 113 A HA -0.235 4.085 4.320 -0.001 0.000 0.217 113 A C 2.216 179.754 177.584 -0.077 0.000 1.186 113 A CA 1.694 53.680 52.037 -0.086 0.000 0.624 113 A CB -1.220 17.768 19.000 -0.020 0.000 0.822 113 A HN 0.500 nan 8.150 nan 0.000 0.444 114 Y N 0.542 120.722 120.300 -0.199 0.000 2.145 114 Y HA -0.158 4.391 4.550 -0.001 0.000 0.286 114 Y C 1.975 177.797 175.900 -0.129 0.000 1.145 114 Y CA 1.857 59.875 58.100 -0.137 0.000 1.148 114 Y CB -0.332 38.011 38.460 -0.196 0.000 0.981 114 Y HN 0.217 nan 8.280 nan 0.000 0.507 115 L N 0.015 121.053 121.223 -0.308 0.000 2.017 115 L HA -0.234 4.106 4.340 -0.001 0.000 0.208 115 L C 2.501 179.140 176.870 -0.385 0.000 1.073 115 L CA 1.738 56.329 54.840 -0.415 0.000 0.745 115 L CB -0.591 41.179 42.059 -0.483 0.000 0.894 115 L HN 0.139 nan 8.230 nan 0.000 0.432 116 K N -0.514 119.702 120.400 -0.308 0.000 2.026 116 K HA -0.174 4.145 4.320 -0.001 0.000 0.208 116 K C 2.432 178.909 176.600 -0.204 0.000 1.048 116 K CA 1.642 57.786 56.287 -0.238 0.000 0.929 116 K CB -0.271 32.118 32.500 -0.186 0.000 0.713 116 K HN 0.129 nan 8.250 nan 0.000 0.439 117 S N 0.388 115.974 115.700 -0.191 0.000 2.353 117 S HA -0.167 4.302 4.470 -0.001 0.000 0.222 117 S C 1.969 176.455 174.600 -0.190 0.000 1.035 117 S CA 2.064 60.175 58.200 -0.149 0.000 1.025 117 S CB -0.424 62.718 63.200 -0.097 0.000 0.902 117 S HN 0.285 nan 8.310 nan 0.000 0.440 118 T N 0.814 115.176 114.554 -0.320 0.000 2.699 118 T HA -0.142 4.208 4.350 -0.001 0.000 0.268 118 T C 1.931 176.463 174.700 -0.280 0.000 1.036 118 T CA 1.633 63.531 62.100 -0.337 0.000 1.147 118 T CB -0.722 67.816 68.868 -0.549 0.000 0.862 118 T HN 0.523 nan 8.240 nan 0.000 0.446 119 C N 1.122 120.255 119.300 -0.278 0.000 2.481 119 C HA 0.385 4.845 4.460 -0.001 0.000 0.275 119 C C 2.926 177.820 174.990 -0.159 0.000 1.419 119 C CA -0.004 58.877 59.018 -0.230 0.000 1.773 119 C CB -1.229 26.358 27.740 -0.254 0.000 1.862 119 C HN 0.639 nan 8.230 nan 0.000 0.530 120 A N -0.734 122.002 122.820 -0.141 0.000 2.195 120 A HA 0.352 4.672 4.320 -0.001 0.000 0.210 120 A C 1.663 179.201 177.584 -0.076 0.000 1.165 120 A CA 0.801 52.779 52.037 -0.098 0.000 0.806 120 A CB -0.056 18.890 19.000 -0.090 0.000 0.847 120 A HN 0.587 nan 8.150 nan 0.000 0.482 121 L N -1.552 119.621 121.223 -0.083 0.000 3.017 121 L HA 0.222 4.561 4.340 -0.001 0.000 0.265 121 L C 0.262 177.102 176.870 -0.051 0.000 1.128 121 L CA -0.151 54.657 54.840 -0.053 0.000 0.984 121 L CB 0.030 42.068 42.059 -0.034 0.000 1.464 121 L HN 0.078 nan 8.230 nan 0.000 0.556 122 E N 1.091 121.235 120.200 -0.094 0.000 2.330 122 E HA 0.365 4.715 4.350 -0.001 0.000 0.256 122 E C 0.109 176.648 176.600 -0.101 0.000 1.146 122 E CA -0.273 56.061 56.400 -0.111 0.000 0.945 122 E CB 0.591 30.141 29.700 -0.250 0.000 1.182 122 E HN 0.037 nan 8.360 nan 0.000 0.480 123 G N -0.248 108.498 108.800 -0.089 0.000 2.606 123 G HA2 0.067 4.026 3.960 -0.001 0.000 0.252 123 G HA3 0.067 4.026 3.960 -0.001 0.000 0.252 123 G C 0.348 175.218 174.900 -0.051 0.000 1.206 123 G CA -0.353 44.732 45.100 -0.024 0.000 0.861 123 G HN 0.430 nan 8.290 nan 0.000 0.561 124 F N 0.484 120.338 119.950 -0.160 0.000 2.075 124 F HA -0.109 4.417 4.527 -0.001 0.000 0.297 124 F C 2.336 177.999 175.800 -0.228 0.000 1.113 124 F CA 1.586 59.438 58.000 -0.247 0.000 1.218 124 F CB -0.327 38.452 39.000 -0.368 0.000 0.984 124 F HN 0.498 nan 8.300 nan 0.000 0.472 125 Y N 0.305 120.575 120.300 -0.050 0.000 2.403 125 Y HA -0.231 4.319 4.550 -0.001 0.000 0.291 125 Y C 2.396 178.190 175.900 -0.176 0.000 1.143 125 Y CA 1.186 59.204 58.100 -0.137 0.000 1.257 125 Y CB -0.489 37.999 38.460 0.047 0.000 0.984 125 Y HN 0.214 nan 8.280 nan 0.000 0.550 126 Q N -1.143 118.606 119.800 -0.086 0.000 2.137 126 Q HA -0.133 4.207 4.340 -0.001 0.000 0.198 126 Q C 2.392 178.136 176.000 -0.426 0.000 0.960 126 Q CA 1.502 57.121 55.803 -0.307 0.000 0.847 126 Q CB -0.571 27.824 28.738 -0.571 0.000 0.915 126 Q HN 0.441 nan 8.270 nan 0.000 0.448 127 C N 0.188 119.244 119.300 -0.408 0.000 2.398 127 C HA -0.162 4.298 4.460 -0.001 0.000 0.276 127 C C 2.489 177.296 174.990 -0.305 0.000 1.222 127 C CA 0.769 59.556 59.018 -0.385 0.000 1.746 127 C CB -0.703 26.797 27.740 -0.400 0.000 2.039 127 C HN 0.560 nan 8.230 nan 0.000 0.470 128 M N 0.819 120.198 119.600 -0.368 0.000 2.159 128 M HA -0.093 4.387 4.480 -0.001 0.000 0.263 128 M C 2.451 178.776 176.300 0.041 0.000 1.063 128 M CA 1.936 57.106 55.300 -0.217 0.000 1.110 128 M CB -1.607 30.821 32.600 -0.286 0.000 1.374 128 M HN 0.456 nan 8.290 nan 0.000 0.411 129 A N -0.015 122.862 122.820 0.094 0.000 1.972 129 A HA 0.043 4.362 4.320 -0.001 0.000 0.219 129 A C 2.390 180.186 177.584 0.353 0.000 1.169 129 A CA 1.860 54.087 52.037 0.317 0.000 0.635 129 A CB -0.692 18.514 19.000 0.343 0.000 0.810 129 A HN 0.480 nan 8.150 nan 0.000 0.446 130 A N -0.550 122.388 122.820 0.197 0.000 1.970 130 A HA 0.161 4.481 4.320 -0.001 0.000 0.216 130 A C 1.985 179.676 177.584 0.179 0.000 1.170 130 A CA 1.193 53.359 52.037 0.215 0.000 0.645 130 A CB -0.381 18.653 19.000 0.057 0.000 0.816 130 A HN 0.446 nan 8.150 nan 0.000 0.447 131 L N -0.930 120.360 121.223 0.113 0.000 2.446 131 L HA 0.051 4.391 4.340 -0.001 0.000 0.219 131 L C 2.228 179.377 176.870 0.466 0.000 1.116 131 L CA 0.062 55.013 54.840 0.185 0.000 0.844 131 L CB -0.241 41.840 42.059 0.037 0.000 0.970 131 L HN 0.368 nan 8.230 nan 0.000 0.457 132 L N 1.123 122.609 121.223 0.438 0.000 2.056 132 L HA -0.025 4.315 4.340 -0.001 0.000 0.207 132 L C -0.490 176.752 176.870 0.619 0.000 1.078 132 L CA 1.924 57.108 54.840 0.574 0.000 0.749 132 L CB -1.289 41.134 42.059 0.608 0.000 0.901 132 L HN 0.066 nan 8.230 nan 0.000 0.433 133 P HA -0.191 nan 4.420 nan 0.000 0.216 133 P C 2.155 179.635 177.300 0.300 0.000 1.150 133 P CA 1.639 64.917 63.100 0.296 0.000 0.843 133 P CB -0.335 31.359 31.700 -0.011 0.000 0.787 134 C N -1.543 117.922 119.300 0.276 0.000 2.413 134 C HA -0.197 4.263 4.460 -0.001 0.000 0.277 134 C C 2.439 177.461 174.990 0.053 0.000 1.228 134 C CA 0.964 60.037 59.018 0.092 0.000 1.731 134 C CB -2.011 25.667 27.740 -0.103 0.000 2.042 134 C HN 0.060 nan 8.230 nan 0.000 0.468 135 F N -0.626 119.479 119.950 0.259 0.000 2.084 135 F HA -0.053 4.473 4.527 -0.001 0.000 0.296 135 F C 2.369 178.453 175.800 0.475 0.000 1.111 135 F CA 1.963 60.123 58.000 0.267 0.000 1.224 135 F CB -0.903 38.185 39.000 0.146 0.000 0.991 135 F HN 0.375 nan 8.300 nan 0.000 0.471 136 W N 1.707 123.320 121.300 0.522 0.000 2.381 136 W HA -0.181 4.479 4.660 -0.000 0.000 0.301 136 W C 2.886 179.700 176.519 0.493 0.000 1.205 136 W CA 1.846 59.516 57.345 0.541 0.000 1.285 136 W CB -1.077 28.794 29.460 0.685 0.000 1.133 136 W HN 0.136 nan 8.180 nan 0.000 0.521 137 S N -0.841 115.084 115.700 0.375 0.000 2.368 137 S HA -0.286 4.184 4.470 -0.001 0.000 0.225 137 S C 1.912 176.556 174.600 0.073 0.000 1.030 137 S CA 1.495 59.569 58.200 -0.210 0.000 0.999 137 S CB -1.439 61.397 63.200 -0.605 0.000 0.844 137 S HN 0.232 nan 8.310 nan 0.000 0.459 138 Y N 2.443 122.770 120.300 0.046 0.000 2.207 138 Y HA 0.059 4.609 4.550 -0.000 0.000 0.287 138 Y C 2.979 178.894 175.900 0.026 0.000 1.156 138 Y CA 0.431 58.460 58.100 -0.119 0.000 1.182 138 Y CB -1.031 37.102 38.460 -0.544 0.000 0.979 138 Y HN 0.427 nan 8.280 nan 0.000 0.521 139 A N -0.310 122.821 122.820 0.519 0.000 1.902 139 A HA -0.231 4.089 4.320 -0.001 0.000 0.217 139 A C 2.175 179.984 177.584 0.375 0.000 1.181 139 A CA 1.904 54.282 52.037 0.569 0.000 0.623 139 A CB -0.612 18.840 19.000 0.754 0.000 0.818 139 A HN 0.502 nan 8.150 nan 0.000 0.443 140 E N -0.532 119.870 120.200 0.338 0.000 2.216 140 E HA -0.040 4.309 4.350 -0.001 0.000 0.192 140 E C 1.818 178.468 176.600 0.084 0.000 0.988 140 E CA 0.429 56.966 56.400 0.228 0.000 0.834 140 E CB -0.143 29.711 29.700 0.257 0.000 0.772 140 E HN 0.665 nan 8.360 nan 0.000 0.479 141 I N 0.941 121.514 120.570 0.005 0.000 2.163 141 I HA -0.304 3.865 4.170 -0.001 0.000 0.243 141 I C 2.511 178.525 176.117 -0.172 0.000 1.085 141 I CA 1.232 62.465 61.300 -0.112 0.000 1.347 141 I CB -0.300 37.563 38.000 -0.228 0.000 1.044 141 I HN 0.166 nan 8.210 nan 0.000 0.408 142 A N -0.084 122.726 122.820 -0.016 0.000 1.933 142 A HA -0.264 4.056 4.320 -0.001 0.000 0.218 142 A C 2.299 179.909 177.584 0.044 0.000 1.175 142 A CA 1.833 53.914 52.037 0.074 0.000 0.628 142 A CB -0.633 18.557 19.000 0.317 0.000 0.814 142 A HN 0.492 nan 8.150 nan 0.000 0.444 143 E N -0.656 119.593 120.200 0.082 0.000 2.110 143 E HA -0.252 4.097 4.350 -0.001 0.000 0.193 143 E C 2.235 178.829 176.600 -0.011 0.000 0.988 143 E CA 1.361 57.806 56.400 0.075 0.000 0.804 143 E CB -0.035 29.739 29.700 0.124 0.000 0.745 143 E HN 0.517 nan 8.360 nan 0.000 0.458 144 R N -0.118 120.336 120.500 -0.077 0.000 2.055 144 R HA -0.074 4.265 4.340 -0.001 0.000 0.228 144 R C 1.884 177.977 176.300 -0.345 0.000 1.143 144 R CA 1.862 57.834 56.100 -0.213 0.000 0.945 144 R CB -0.231 29.919 30.300 -0.250 0.000 0.841 144 R HN 0.280 nan 8.270 nan 0.000 0.429 145 H N -1.128 117.747 119.070 -0.325 0.000 2.551 145 H HA 0.210 4.766 4.556 -0.001 0.000 0.271 145 H C 1.461 176.686 175.328 -0.172 0.000 0.984 145 H CA 0.522 56.364 56.048 -0.343 0.000 1.164 145 H CB 0.553 29.928 29.762 -0.645 0.000 1.437 145 H HN 0.499 nan 8.280 nan 0.000 0.550 146 G N 0.908 109.706 108.800 -0.003 0.000 2.469 146 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.220 146 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.220 146 G C 1.934 176.929 174.900 0.157 0.000 1.136 146 G CA 0.818 46.021 45.100 0.171 0.000 0.759 146 G HN 0.456 nan 8.290 nan 0.000 0.562 147 G N 0.460 109.310 108.800 0.083 0.000 2.448 147 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.219 147 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.219 147 G C 1.754 176.709 174.900 0.091 0.000 1.127 147 G CA 0.955 46.097 45.100 0.070 0.000 0.766 147 G HN 0.488 nan 8.290 nan 0.000 0.552 148 K N -0.155 120.319 120.400 0.124 0.000 2.365 148 K HA 0.160 4.480 4.320 -0.001 0.000 0.199 148 K C 2.297 178.991 176.600 0.156 0.000 1.045 148 K CA 0.139 56.510 56.287 0.139 0.000 0.962 148 K CB -0.138 32.466 32.500 0.172 0.000 0.759 148 K HN 0.305 nan 8.250 nan 0.000 0.469 149 L N 0.605 121.943 121.223 0.192 0.000 2.131 149 L HA -0.170 4.169 4.340 -0.001 0.000 0.210 149 L C 2.598 179.525 176.870 0.096 0.000 1.092 149 L CA 1.008 55.941 54.840 0.155 0.000 0.759 149 L CB -0.449 41.712 42.059 0.170 0.000 0.903 149 L HN 0.189 nan 8.230 nan 0.000 0.435 150 R N 0.510 121.062 120.500 0.086 0.000 2.103 150 R HA -0.190 4.150 4.340 -0.001 0.000 0.242 150 R C 1.782 178.112 176.300 0.051 0.000 1.142 150 R CA 1.610 57.746 56.100 0.060 0.000 0.960 150 R CB -0.004 30.329 30.300 0.054 0.000 0.858 150 R HN 0.286 nan 8.270 nan 0.000 0.439 151 E N 0.368 120.601 120.200 0.054 0.000 2.479 151 E HA -0.010 4.340 4.350 -0.001 0.000 0.193 151 E C -0.297 176.330 176.600 0.044 0.000 1.049 151 E CA -0.081 56.345 56.400 0.043 0.000 0.870 151 E CB -0.131 29.594 29.700 0.041 0.000 0.944 151 E HN 0.261 nan 8.360 nan 0.000 0.492 152 N N 2.747 121.481 118.700 0.057 0.000 2.431 152 N HA 0.006 4.746 4.740 -0.001 0.000 0.265 152 N C -1.729 173.795 175.510 0.024 0.000 1.184 152 N CA -1.152 51.932 53.050 0.057 0.000 0.943 152 N CB 1.271 39.811 38.487 0.087 0.000 1.080 152 N HN -0.108 nan 8.380 nan 0.000 0.477 153 P HA 0.046 nan 4.420 nan 0.000 0.255 153 P C -0.248 177.009 177.300 -0.073 0.000 1.248 153 P CA 0.198 63.282 63.100 -0.026 0.000 0.807 153 P CB 0.440 32.122 31.700 -0.030 0.000 1.150 154 V N 2.670 122.499 119.914 -0.141 0.000 2.368 154 V HA 0.063 4.183 4.120 -0.001 0.000 0.266 154 V C 2.050 178.040 176.094 -0.172 0.000 1.045 154 V CA -0.387 61.727 62.300 -0.310 0.000 0.899 154 V CB 0.130 31.421 31.823 -0.888 0.000 1.006 154 V HN 0.210 nan 8.190 nan 0.000 0.470 155 H N 4.743 123.716 119.070 -0.162 0.000 2.289 155 H HA -0.141 4.414 4.556 -0.001 0.000 0.296 155 H C 1.798 177.102 175.328 -0.039 0.000 1.091 155 H CA 2.682 58.686 56.048 -0.072 0.000 1.274 155 H CB 0.385 30.116 29.762 -0.051 0.000 1.364 155 H HN 0.442 nan 8.280 nan 0.000 0.490 156 V N 1.166 121.124 119.914 0.073 0.000 2.324 156 V HA -0.294 3.826 4.120 -0.001 0.000 0.250 156 V C 2.562 178.698 176.094 0.071 0.000 1.060 156 V CA 1.928 64.285 62.300 0.095 0.000 1.042 156 V CB -0.989 30.893 31.823 0.100 0.000 0.650 156 V HN 0.417 nan 8.190 nan 0.000 0.450 157 Y N 0.729 120.860 120.300 -0.283 0.000 2.181 157 Y HA -0.158 4.392 4.550 -0.001 0.000 0.288 157 Y C 2.462 178.308 175.900 -0.090 0.000 1.146 157 Y CA 0.986 58.885 58.100 -0.334 0.000 1.164 157 Y CB -0.810 37.429 38.460 -0.368 0.000 0.982 157 Y HN 0.300 nan 8.280 nan 0.000 0.515 158 K N 0.134 120.563 120.400 0.049 0.000 2.057 158 K HA -0.168 4.152 4.320 -0.001 0.000 0.206 158 K C 2.207 178.791 176.600 -0.027 0.000 1.050 158 K CA 1.190 57.471 56.287 -0.010 0.000 0.935 158 K CB -0.134 32.322 32.500 -0.073 0.000 0.715 158 K HN 0.146 nan 8.250 nan 0.000 0.439 159 K N 0.290 120.634 120.400 -0.093 0.000 2.063 159 K HA -0.219 4.100 4.320 -0.001 0.000 0.208 159 K C 1.960 178.600 176.600 0.067 0.000 1.048 159 K CA 1.553 57.800 56.287 -0.067 0.000 0.928 159 K CB -0.202 32.249 32.500 -0.082 0.000 0.713 159 K HN 0.228 nan 8.250 nan 0.000 0.442 160 W N 1.035 122.343 121.300 0.013 0.000 2.333 160 W HA -0.233 4.427 4.660 -0.000 0.000 0.316 160 W C 1.961 178.463 176.519 -0.029 0.000 1.215 160 W CA 2.592 59.995 57.345 0.097 0.000 1.278 160 W CB -0.519 29.132 29.460 0.319 0.000 1.154 160 W HN 0.160 nan 8.180 nan 0.000 0.486 161 A N 0.290 123.176 122.820 0.110 0.000 1.969 161 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 161 A C 2.103 179.572 177.584 -0.192 0.000 1.169 161 A CA 2.465 54.425 52.037 -0.130 0.000 0.635 161 A CB -1.533 17.384 19.000 -0.138 0.000 0.810 161 A HN 0.456 nan 8.150 nan 0.000 0.445 162 S N 0.091 115.697 115.700 -0.158 0.000 2.380 162 S HA -0.209 4.261 4.470 -0.001 0.000 0.229 162 S C 1.744 176.207 174.600 -0.227 0.000 1.043 162 S CA 1.654 59.777 58.200 -0.129 0.000 1.038 162 S CB -1.257 61.888 63.200 -0.092 0.000 0.872 162 S HN 0.301 nan 8.310 nan 0.000 0.456 163 V N 1.320 120.956 119.914 -0.462 0.000 2.250 163 V HA -0.258 3.861 4.120 -0.001 0.000 0.250 163 V C 2.356 178.107 176.094 -0.571 0.000 1.060 163 V CA 2.361 64.315 62.300 -0.576 0.000 1.030 163 V CB -1.206 30.036 31.823 -0.969 0.000 0.643 163 V HN 0.658 nan 8.190 nan 0.000 0.445 164 Y N -1.378 118.672 120.300 -0.417 0.000 2.439 164 Y HA -0.062 4.487 4.550 -0.001 0.000 0.292 164 Y C 2.221 178.079 175.900 -0.070 0.000 1.130 164 Y CA 0.198 57.990 58.100 -0.513 0.000 1.254 164 Y CB -0.087 38.137 38.460 -0.394 0.000 1.000 164 Y HN 0.157 nan 8.280 nan 0.000 0.554 165 L N -0.231 121.043 121.223 0.085 0.000 2.270 165 L HA -0.001 4.339 4.340 -0.001 0.000 0.210 165 L C 1.285 178.231 176.870 0.127 0.000 1.104 165 L CA 0.676 55.599 54.840 0.138 0.000 0.804 165 L CB -1.216 40.915 42.059 0.120 0.000 0.937 165 L HN 0.162 nan 8.230 nan 0.000 0.450 166 S N 1.209 116.962 115.700 0.090 0.000 2.558 166 S HA 0.071 4.540 4.470 -0.001 0.000 0.288 166 S C -1.167 173.520 174.600 0.144 0.000 1.318 166 S CA -0.848 57.410 58.200 0.096 0.000 1.056 166 S CB 0.731 63.971 63.200 0.066 0.000 0.853 166 S HN 0.079 nan 8.310 nan 0.000 0.505 167 P HA -0.093 nan 4.420 nan 0.000 0.219 167 P C 0.816 178.177 177.300 0.101 0.000 1.146 167 P CA 1.178 64.339 63.100 0.102 0.000 0.808 167 P CB 0.046 31.789 31.700 0.071 0.000 0.779 168 E N -0.963 119.298 120.200 0.102 0.000 2.072 168 E HA -0.175 4.174 4.350 -0.001 0.000 0.191 168 E C 2.100 178.768 176.600 0.113 0.000 0.985 168 E CA 0.995 57.448 56.400 0.087 0.000 0.801 168 E CB -1.161 28.586 29.700 0.078 0.000 0.750 168 E HN 0.306 nan 8.360 nan 0.000 0.452 169 Y N 1.169 121.508 120.300 0.065 0.000 2.200 169 Y HA -0.143 4.406 4.550 -0.001 0.000 0.290 169 Y C 2.054 178.030 175.900 0.127 0.000 1.137 169 Y CA 1.576 59.742 58.100 0.109 0.000 1.163 169 Y CB 0.148 38.697 38.460 0.147 0.000 0.988 169 Y HN -0.131 nan 8.280 nan 0.000 0.518 170 R N -0.570 120.075 120.500 0.242 0.000 2.081 170 R HA -0.122 4.218 4.340 -0.001 0.000 0.235 170 R C 2.575 178.890 176.300 0.024 0.000 1.131 170 R CA 1.161 57.360 56.100 0.164 0.000 0.960 170 R CB -0.976 29.441 30.300 0.194 0.000 0.856 170 R HN 0.499 nan 8.270 nan 0.000 0.436 171 G N 1.458 110.268 108.800 0.017 0.000 2.442 171 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.219 171 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.219 171 G C 1.336 176.184 174.900 -0.086 0.000 1.141 171 G CA 0.548 45.633 45.100 -0.024 0.000 0.763 171 G HN 0.197 nan 8.290 nan 0.000 0.554 172 L N 0.780 121.920 121.223 -0.138 0.000 2.056 172 L HA 0.022 4.362 4.340 -0.001 0.000 0.207 172 L C 2.887 179.583 176.870 -0.289 0.000 1.078 172 L CA 1.427 56.128 54.840 -0.232 0.000 0.749 172 L CB -0.586 41.284 42.059 -0.316 0.000 0.901 172 L HN 0.073 nan 8.230 nan 0.000 0.433 173 V N -0.018 119.728 119.914 -0.279 0.000 2.287 173 V HA -0.314 3.806 4.120 -0.001 0.000 0.248 173 V C 2.544 178.489 176.094 -0.248 0.000 1.053 173 V CA 2.153 64.311 62.300 -0.236 0.000 1.027 173 V CB -0.709 31.047 31.823 -0.112 0.000 0.646 173 V HN 0.508 nan 8.190 nan 0.000 0.447 174 E N -0.364 119.727 120.200 -0.182 0.000 2.085 174 E HA -0.234 4.115 4.350 -0.001 0.000 0.194 174 E C 2.481 178.995 176.600 -0.144 0.000 0.994 174 E CA 1.275 57.579 56.400 -0.159 0.000 0.801 174 E CB -0.199 29.449 29.700 -0.087 0.000 0.743 174 E HN 0.474 nan 8.360 nan 0.000 0.453 175 R N -0.046 120.375 120.500 -0.131 0.000 2.075 175 R HA -0.125 4.215 4.340 -0.001 0.000 0.232 175 R C 2.103 178.336 176.300 -0.112 0.000 1.126 175 R CA 0.830 56.866 56.100 -0.106 0.000 0.963 175 R CB -0.134 30.106 30.300 -0.101 0.000 0.858 175 R HN 0.095 nan 8.270 nan 0.000 0.435 176 L N 0.609 121.732 121.223 -0.167 0.000 2.093 176 L HA -0.121 4.218 4.340 -0.001 0.000 0.208 176 L C 2.313 179.123 176.870 -0.100 0.000 1.085 176 L CA 1.615 56.371 54.840 -0.140 0.000 0.755 176 L CB -0.516 41.419 42.059 -0.207 0.000 0.904 176 L HN 0.074 nan 8.230 nan 0.000 0.435 177 R N -0.753 119.638 120.500 -0.181 0.000 2.066 177 R HA -0.090 4.250 4.340 -0.001 0.000 0.232 177 R C 2.238 178.472 176.300 -0.111 0.000 1.131 177 R CA 1.259 57.234 56.100 -0.208 0.000 0.955 177 R CB -0.737 29.331 30.300 -0.387 0.000 0.851 177 R HN 0.366 nan 8.270 nan 0.000 0.432 178 A N 1.225 123.988 122.820 -0.095 0.000 1.869 178 A HA -0.202 4.117 4.320 -0.001 0.000 0.218 178 A C 2.441 180.025 177.584 -0.000 0.000 1.203 178 A CA 2.164 54.172 52.037 -0.047 0.000 0.638 178 A CB -1.011 17.964 19.000 -0.041 0.000 0.831 178 A HN 0.130 nan 8.150 nan 0.000 0.450 179 V N -0.188 119.745 119.914 0.032 0.000 2.317 179 V HA -0.322 3.798 4.120 -0.001 0.000 0.251 179 V C 2.566 178.769 176.094 0.182 0.000 1.065 179 V CA 2.273 64.656 62.300 0.138 0.000 1.049 179 V CB -0.751 31.165 31.823 0.156 0.000 0.651 179 V HN 0.557 nan 8.190 nan 0.000 0.450 180 L N -0.740 120.540 121.223 0.096 0.000 2.049 180 L HA -0.093 4.247 4.340 -0.001 0.000 0.203 180 L C 2.450 179.291 176.870 -0.048 0.000 1.074 180 L CA 1.471 56.343 54.840 0.054 0.000 0.749 180 L CB -0.761 41.338 42.059 0.066 0.000 0.907 180 L HN 0.290 nan 8.230 nan 0.000 0.439 181 D N 0.073 120.447 120.400 -0.042 0.000 2.172 181 D HA -0.185 4.454 4.640 -0.001 0.000 0.196 181 D C 1.976 178.234 176.300 -0.069 0.000 0.999 181 D CA 1.903 55.868 54.000 -0.057 0.000 0.856 181 D CB -0.094 40.674 40.800 -0.053 0.000 0.934 181 D HN 0.361 nan 8.370 nan 0.000 0.453 182 S N -0.575 115.088 115.700 -0.061 0.000 2.597 182 S HA 0.065 4.535 4.470 -0.001 0.000 0.224 182 S C 1.591 176.114 174.600 -0.129 0.000 0.955 182 S CA 0.287 58.449 58.200 -0.063 0.000 0.933 182 S CB 0.266 63.455 63.200 -0.018 0.000 0.788 182 S HN 0.168 nan 8.310 nan 0.000 0.488 183 S N 1.171 116.699 115.700 -0.285 0.000 2.489 183 S HA 0.298 4.768 4.470 -0.001 0.000 0.228 183 S C 1.790 176.135 174.600 -0.424 0.000 0.995 183 S CA 0.702 58.489 58.200 -0.690 0.000 0.934 183 S CB -0.937 61.382 63.200 -1.468 0.000 0.771 183 S HN 1.511 nan 8.310 nan 0.000 0.522 184 G N 0.733 109.393 108.800 -0.233 0.000 2.143 184 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.248 184 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.248 184 G C -0.110 174.720 174.900 -0.117 0.000 0.991 184 G CA 0.514 45.533 45.100 -0.135 0.000 0.689 184 G HN 0.553 nan 8.290 nan 0.000 0.522 185 L N 0.350 121.483 121.223 -0.151 0.000 2.334 185 L HA 0.632 4.971 4.340 -0.001 0.000 0.270 185 L C 0.646 177.496 176.870 -0.034 0.000 1.018 185 L CA -0.885 53.910 54.840 -0.075 0.000 0.811 185 L CB 1.817 43.834 42.059 -0.070 0.000 1.271 185 L HN 0.095 nan 8.230 nan 0.000 0.443 186 S N 0.550 116.255 115.700 0.008 0.000 2.523 186 S HA 0.231 4.701 4.470 -0.001 0.000 0.275 186 S C 1.009 175.637 174.600 0.047 0.000 1.281 186 S CA -0.205 58.007 58.200 0.019 0.000 1.050 186 S CB 1.698 64.915 63.200 0.029 0.000 0.937 186 S HN 0.736 nan 8.310 nan 0.000 0.492 187 A N 2.737 125.571 122.820 0.024 0.000 1.958 187 A HA -0.179 4.140 4.320 -0.001 0.000 0.221 187 A C 2.101 179.742 177.584 0.094 0.000 1.178 187 A CA 1.554 53.613 52.037 0.036 0.000 0.642 187 A CB -0.439 18.546 19.000 -0.024 0.000 0.816 187 A HN 0.797 nan 8.150 nan 0.000 0.453 188 E N 0.114 120.350 120.200 0.060 0.000 2.106 188 E HA -0.163 4.187 4.350 -0.001 0.000 0.192 188 E C 1.426 178.132 176.600 0.176 0.000 0.984 188 E CA 1.414 57.863 56.400 0.082 0.000 0.806 188 E CB -0.140 29.575 29.700 0.024 0.000 0.750 188 E HN 0.797 nan 8.360 nan 0.000 0.458 189 E N -0.480 119.813 120.200 0.155 0.000 2.474 189 E HA 0.005 4.355 4.350 -0.001 0.000 0.195 189 E C 1.181 177.929 176.600 0.247 0.000 1.039 189 E CA -0.199 56.309 56.400 0.180 0.000 0.881 189 E CB 0.433 30.213 29.700 0.132 0.000 0.970 189 E HN 0.034 nan 8.360 nan 0.000 0.486 190 L N -0.858 120.524 121.223 0.265 0.000 2.731 190 L HA 0.203 4.543 4.340 -0.001 0.000 0.240 190 L C 1.262 178.374 176.870 0.404 0.000 1.120 190 L CA 0.167 55.203 54.840 0.327 0.000 0.913 190 L CB 0.212 42.403 42.059 0.220 0.000 1.213 190 L HN 0.188 nan 8.230 nan 0.000 0.515 191 W N 2.413 123.813 121.300 0.166 0.000 2.409 191 W HA -0.008 4.652 4.660 -0.001 0.000 0.299 191 W C -0.748 175.881 176.519 0.183 0.000 1.203 191 W CA 1.134 58.580 57.345 0.168 0.000 1.298 191 W CB -1.167 28.340 29.460 0.078 0.000 1.127 191 W HN 0.059 nan 8.180 nan 0.000 0.528 192 P HA -0.210 nan 4.420 nan 0.000 0.223 192 P C 0.614 177.636 177.300 -0.464 0.000 1.144 192 P CA 1.815 64.620 63.100 -0.492 0.000 0.783 192 P CB -0.394 31.078 31.700 -0.380 0.000 0.771 193 Y N -2.538 117.798 120.300 0.060 0.000 2.396 193 Y HA 0.114 4.664 4.550 -0.000 0.000 0.292 193 Y C 2.404 178.433 175.900 0.215 0.000 1.128 193 Y CA 0.127 58.350 58.100 0.205 0.000 1.194 193 Y CB -0.989 37.586 38.460 0.191 0.000 1.124 193 Y HN -0.191 nan 8.280 nan 0.000 0.543 194 F N 1.513 121.593 119.950 0.217 0.000 2.216 194 F HA -0.155 4.371 4.527 -0.001 0.000 0.300 194 F C 2.347 178.195 175.800 0.081 0.000 1.085 194 F CA 1.475 59.605 58.000 0.217 0.000 1.326 194 F CB -0.051 39.112 39.000 0.272 0.000 1.027 194 F HN -0.137 nan 8.300 nan 0.000 0.497 195 K N 0.325 120.672 120.400 -0.088 0.000 1.973 195 K HA -0.171 4.149 4.320 -0.001 0.000 0.210 195 K C 2.014 178.487 176.600 -0.213 0.000 1.045 195 K CA 1.618 57.718 56.287 -0.313 0.000 0.937 195 K CB -0.325 31.469 32.500 -1.176 0.000 0.721 195 K HN 0.141 nan 8.250 nan 0.000 0.438 196 E N 0.537 120.570 120.200 -0.279 0.000 2.097 196 E HA -0.210 4.139 4.350 -0.001 0.000 0.196 196 E C 1.949 178.459 176.600 -0.150 0.000 1.000 196 E CA 1.307 57.515 56.400 -0.320 0.000 0.804 196 E CB -0.280 29.104 29.700 -0.526 0.000 0.740 196 E HN 0.463 nan 8.360 nan 0.000 0.454 197 A N 1.184 124.031 122.820 0.044 0.000 1.877 197 A HA -0.166 4.154 4.320 -0.001 0.000 0.216 197 A C 2.524 180.075 177.584 -0.055 0.000 1.186 197 A CA 1.873 53.994 52.037 0.139 0.000 0.620 197 A CB -0.567 18.592 19.000 0.265 0.000 0.822 197 A HN 0.206 nan 8.150 nan 0.000 0.443 198 S N 0.158 115.816 115.700 -0.071 0.000 2.374 198 S HA -0.159 4.310 4.470 -0.001 0.000 0.227 198 S C 1.814 176.353 174.600 -0.102 0.000 1.037 198 S CA 1.630 59.795 58.200 -0.058 0.000 1.024 198 S CB -0.546 62.764 63.200 0.184 0.000 0.861 198 S HN 0.505 nan 8.310 nan 0.000 0.456 199 L N -0.537 120.602 121.223 -0.140 0.000 2.083 199 L HA -0.131 4.209 4.340 -0.001 0.000 0.209 199 L C 2.259 178.950 176.870 -0.299 0.000 1.083 199 L CA 1.441 56.152 54.840 -0.215 0.000 0.752 199 L CB -0.597 41.277 42.059 -0.309 0.000 0.899 199 L HN 0.321 nan 8.230 nan 0.000 0.433 200 Y N -0.045 120.017 120.300 -0.398 0.000 2.242 200 Y HA -0.192 4.358 4.550 -0.001 0.000 0.291 200 Y C 2.777 178.329 175.900 -0.580 0.000 1.137 200 Y CA 0.787 58.523 58.100 -0.606 0.000 1.181 200 Y CB 0.056 37.826 38.460 -1.150 0.000 0.989 200 Y HN 0.129 nan 8.280 nan 0.000 0.527 201 E N -0.009 119.981 120.200 -0.351 0.000 2.051 201 E HA -0.211 4.138 4.350 -0.001 0.000 0.192 201 E C 2.178 178.769 176.600 -0.014 0.000 0.991 201 E CA 0.904 57.209 56.400 -0.158 0.000 0.799 201 E CB -0.570 29.076 29.700 -0.089 0.000 0.748 201 E HN 0.351 nan 8.360 nan 0.000 0.449 202 L N 1.827 123.050 121.223 -0.001 0.000 2.046 202 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 202 L C 1.932 178.845 176.870 0.071 0.000 1.077 202 L CA 1.820 56.711 54.840 0.086 0.000 0.747 202 L CB -0.402 41.680 42.059 0.039 0.000 0.896 202 L HN 0.062 nan 8.230 nan 0.000 0.432 203 E N -1.673 118.531 120.200 0.006 0.000 2.204 203 E HA -0.242 4.108 4.350 -0.001 0.000 0.194 203 E C 1.987 178.624 176.600 0.061 0.000 0.989 203 E CA 1.088 57.502 56.400 0.024 0.000 0.824 203 E CB -0.203 29.486 29.700 -0.019 0.000 0.756 203 E HN 0.505 nan 8.360 nan 0.000 0.477 204 F N -0.382 119.514 119.950 -0.089 0.000 2.163 204 F HA -0.097 4.430 4.527 -0.000 0.000 0.297 204 F C 1.577 177.257 175.800 -0.199 0.000 1.094 204 F CA 1.184 59.115 58.000 -0.115 0.000 1.290 204 F CB -0.125 38.798 39.000 -0.129 0.000 1.017 204 F HN 0.019 nan 8.300 nan 0.000 0.483 205 W N 0.220 121.473 121.300 -0.078 0.000 2.354 205 W HA -0.225 4.434 4.660 -0.001 0.000 0.315 205 W C 2.648 178.895 176.519 -0.453 0.000 1.206 205 W CA 1.154 58.222 57.345 -0.461 0.000 1.290 205 W CB -0.869 28.168 29.460 -0.704 0.000 1.152 205 W HN -0.014 nan 8.180 nan 0.000 0.489 206 Q N 0.834 120.601 119.800 -0.055 0.000 2.135 206 Q HA -0.163 4.176 4.340 -0.001 0.000 0.204 206 Q C 2.118 178.223 176.000 0.174 0.000 0.981 206 Q CA 2.329 58.248 55.803 0.193 0.000 0.856 206 Q CB -0.663 28.236 28.738 0.270 0.000 0.902 206 Q HN 0.202 nan 8.270 nan 0.000 0.425 207 A N -0.059 122.787 122.820 0.045 0.000 1.930 207 A HA -0.007 4.313 4.320 -0.001 0.000 0.217 207 A C 2.244 179.896 177.584 0.114 0.000 1.175 207 A CA 1.672 53.730 52.037 0.036 0.000 0.627 207 A CB -1.014 17.947 19.000 -0.065 0.000 0.815 207 A HN 0.496 nan 8.150 nan 0.000 0.443 208 A N -1.996 120.859 122.820 0.059 0.000 1.969 208 A HA -0.064 4.255 4.320 -0.001 0.000 0.218 208 A C 2.076 179.934 177.584 0.455 0.000 1.169 208 A CA 1.464 53.661 52.037 0.266 0.000 0.635 208 A CB -0.663 18.274 19.000 -0.105 0.000 0.810 208 A HN 0.655 nan 8.150 nan 0.000 0.445 209 Y N 0.476 120.987 120.300 0.351 0.000 2.439 209 Y HA -0.033 4.517 4.550 -0.001 0.000 0.292 209 Y C 1.973 177.975 175.900 0.171 0.000 1.130 209 Y CA 1.778 60.132 58.100 0.424 0.000 1.254 209 Y CB 0.108 38.861 38.460 0.488 0.000 1.000 209 Y HN 0.463 nan 8.280 nan 0.000 0.554 210 E N -1.478 118.829 120.200 0.179 0.000 2.415 210 E HA 0.162 4.511 4.350 -0.001 0.000 0.197 210 E C 1.549 178.064 176.600 -0.143 0.000 1.007 210 E CA 0.507 56.923 56.400 0.027 0.000 0.890 210 E CB 0.261 30.008 29.700 0.078 0.000 0.891 210 E HN 0.464 nan 8.360 nan 0.000 0.496 211 G N 0.186 108.817 108.800 -0.282 0.000 2.162 211 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.260 211 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.260 211 G C 0.083 174.563 174.900 -0.700 0.000 0.976 211 G CA 0.719 45.305 45.100 -0.857 0.000 0.655 211 G HN 0.706 nan 8.290 nan 0.000 0.533 212 H N 0.000 118.941 119.070 -0.215 0.000 2.539 212 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 212 H CA 0.000 56.033 56.048 -0.024 0.000 1.023 212 H CB 0.000 nan 29.762 nan 0.000 1.292 212 H HN 0.000 nan 8.280 nan 0.000 0.496