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 1e1v_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIXXXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.259 55.300 -0.069 0.000 0.988 1 M CB 0.000 32.402 32.600 -0.330 0.000 1.302 2 E N 0.382 120.564 120.200 -0.031 0.000 2.396 2 E HA -0.131 4.222 4.350 0.006 0.000 0.200 2 E C 0.568 177.109 176.600 -0.098 0.000 1.023 2 E CA 1.516 57.883 56.400 -0.053 0.000 0.857 2 E CB -0.608 29.060 29.700 -0.052 0.000 0.775 2 E HN 0.643 nan 8.360 nan 0.000 0.525 3 N N -0.566 118.040 118.700 -0.158 0.000 2.461 3 N HA 0.084 4.827 4.740 0.006 0.000 0.188 3 N C -0.773 174.296 175.510 -0.735 0.000 1.134 3 N CA 0.231 53.048 53.050 -0.389 0.000 0.878 3 N CB 0.099 38.322 38.487 -0.440 0.000 0.972 3 N HN 0.039 nan 8.380 nan 0.000 0.456 4 F N 0.329 120.217 119.950 -0.104 0.000 2.507 4 F HA 0.355 4.886 4.527 0.005 0.000 0.325 4 F C 0.006 175.736 175.800 -0.116 0.000 1.116 4 F CA -1.046 56.891 58.000 -0.105 0.000 0.930 4 F CB 1.747 40.677 39.000 -0.116 0.000 1.146 4 F HN -0.230 nan 8.300 nan 0.000 0.447 5 Q N 3.575 123.406 119.800 0.052 0.000 2.325 5 Q HA 0.352 4.695 4.340 0.006 0.000 0.262 5 Q C -0.948 175.044 176.000 -0.013 0.000 0.968 5 Q CA -0.772 55.023 55.803 -0.013 0.000 0.877 5 Q CB 1.025 29.739 28.738 -0.040 0.000 1.253 5 Q HN 0.503 nan 8.270 nan 0.000 0.448 6 K N 2.585 122.931 120.400 -0.089 0.000 2.368 6 K HA 0.065 4.388 4.320 0.006 0.000 0.282 6 K C 0.176 176.728 176.600 -0.081 0.000 1.035 6 K CA -0.263 55.934 56.287 -0.151 0.000 0.973 6 K CB 1.148 33.390 32.500 -0.431 0.000 0.957 6 K HN 0.478 nan 8.250 nan 0.000 0.474 7 V N 2.328 122.222 119.914 -0.033 0.000 2.521 7 V HA -0.073 4.050 4.120 0.006 0.000 0.239 7 V C 0.501 176.608 176.094 0.021 0.000 1.053 7 V CA 1.124 63.411 62.300 -0.021 0.000 1.073 7 V CB -0.190 31.602 31.823 -0.052 0.000 0.746 7 V HN 0.955 nan 8.190 nan 0.000 0.476 8 E N -0.339 119.910 120.200 0.081 0.000 2.437 8 E HA 0.364 4.717 4.350 0.006 0.000 0.280 8 E C -1.004 175.769 176.600 0.289 0.000 1.044 8 E CA -0.932 55.552 56.400 0.141 0.000 0.826 8 E CB 1.749 31.509 29.700 0.101 0.000 1.358 8 E HN 0.083 nan 8.360 nan 0.000 0.459 9 K N 1.741 122.306 120.400 0.275 0.000 2.258 9 K HA 0.291 4.615 4.320 0.006 0.000 0.284 9 K C 0.123 176.779 176.600 0.093 0.000 1.051 9 K CA -0.322 56.082 56.287 0.195 0.000 0.923 9 K CB 0.630 33.211 32.500 0.134 0.000 1.046 9 K HN 0.634 nan 8.250 nan 0.000 0.474 10 I N 2.361 122.961 120.570 0.049 0.000 2.585 10 I HA 0.159 4.332 4.170 0.006 0.000 0.254 10 I C 1.139 177.264 176.117 0.013 0.000 1.129 10 I CA 0.522 61.864 61.300 0.069 0.000 1.455 10 I CB 0.366 38.427 38.000 0.101 0.000 1.111 10 I HN 0.878 nan 8.210 nan 0.000 0.433 11 G N 0.343 109.118 108.800 -0.042 0.000 2.340 11 G HA2 0.249 4.213 3.960 0.006 0.000 0.299 11 G HA3 0.249 4.213 3.960 0.006 0.000 0.299 11 G C -1.593 173.280 174.900 -0.045 0.000 1.291 11 G CA -0.674 44.405 45.100 -0.036 0.000 0.841 11 G HN 0.043 nan 8.290 nan 0.000 0.500 12 E N 0.032 120.228 120.200 -0.008 0.000 2.102 12 E HA 0.511 4.864 4.350 0.006 0.000 0.263 12 E C 0.524 177.153 176.600 0.048 0.000 0.894 12 E CA -0.454 55.997 56.400 0.085 0.000 0.746 12 E CB 1.608 31.322 29.700 0.023 0.000 1.129 12 E HN 0.706 nan 8.360 nan 0.000 0.416 13 G N 1.300 110.117 108.800 0.029 0.000 2.543 13 G HA2 0.054 4.017 3.960 0.006 0.000 0.290 13 G HA3 0.054 4.017 3.960 0.006 0.000 0.290 13 G C 0.948 175.796 174.900 -0.086 0.000 1.310 13 G CA -0.328 44.743 45.100 -0.048 0.000 1.025 13 G HN 0.406 nan 8.290 nan 0.000 0.502 14 T N -0.440 113.954 114.554 -0.267 0.000 2.635 14 T HA -0.209 4.145 4.350 0.006 0.000 0.267 14 T C 1.884 176.244 174.700 -0.568 0.000 1.040 14 T CA 2.105 63.899 62.100 -0.510 0.000 1.156 14 T CB -0.438 67.955 68.868 -0.792 0.000 0.863 14 T HN 0.486 nan 8.240 nan 0.000 0.430 15 Y N 1.289 121.544 120.300 -0.076 0.000 2.523 15 Y HA 0.463 5.017 4.550 0.006 0.000 0.279 15 Y C 1.526 177.201 175.900 -0.375 0.000 1.139 15 Y CA -0.162 57.823 58.100 -0.192 0.000 1.296 15 Y CB 0.379 38.678 38.460 -0.268 0.000 1.045 15 Y HN 0.430 nan 8.280 nan 0.000 0.538 16 G N -0.769 107.793 108.800 -0.398 0.000 2.313 16 G HA2 0.237 4.200 3.960 0.006 0.000 0.296 16 G HA3 0.237 4.200 3.960 0.006 0.000 0.296 16 G C -1.813 172.673 174.900 -0.690 0.000 1.356 16 G CA -0.850 43.646 45.100 -1.008 0.000 0.833 16 G HN -0.132 nan 8.290 nan 0.000 0.552 17 V N -0.387 119.117 119.914 -0.683 0.000 2.843 17 V HA 0.504 4.628 4.120 0.006 0.000 0.305 17 V C 0.176 176.052 176.094 -0.363 0.000 1.065 17 V CA -0.075 62.012 62.300 -0.356 0.000 1.116 17 V CB 1.199 32.789 31.823 -0.388 0.000 0.968 17 V HN 0.794 nan 8.190 nan 0.000 0.487 18 V N 7.670 127.394 119.914 -0.316 0.000 2.384 18 V HA 0.463 4.586 4.120 0.006 0.000 0.287 18 V C -0.747 175.193 176.094 -0.256 0.000 1.020 18 V CA -0.535 61.654 62.300 -0.185 0.000 0.850 18 V CB 1.206 32.997 31.823 -0.053 0.000 0.987 18 V HN 0.819 nan 8.190 nan 0.000 0.436 19 Y N 2.534 122.868 120.300 0.057 0.000 2.446 19 Y HA 0.484 5.036 4.550 0.004 0.000 0.338 19 Y C 0.394 176.327 175.900 0.055 0.000 1.055 19 Y CA -0.778 57.350 58.100 0.047 0.000 1.101 19 Y CB 1.860 40.334 38.460 0.022 0.000 1.221 19 Y HN 0.470 nan 8.280 nan 0.000 0.460 20 K N 2.146 122.678 120.400 0.221 0.000 2.234 20 K HA 0.745 5.068 4.320 0.006 0.000 0.282 20 K C -1.122 175.492 176.600 0.023 0.000 1.039 20 K CA -0.189 56.122 56.287 0.039 0.000 0.928 20 K CB 0.479 32.916 32.500 -0.105 0.000 1.039 20 K HN 0.794 nan 8.250 nan 0.000 0.470 21 A N 4.081 126.897 122.820 -0.006 0.000 2.527 21 A HA 0.555 4.878 4.320 0.006 0.000 0.293 21 A C -1.404 176.212 177.584 0.053 0.000 1.117 21 A CA -0.922 51.142 52.037 0.045 0.000 0.723 21 A CB 1.491 20.555 19.000 0.107 0.000 1.313 21 A HN 0.821 nan 8.150 nan 0.000 0.411 22 R N 1.406 121.949 120.500 0.073 0.000 2.437 22 R HA 0.267 4.610 4.340 0.006 0.000 0.310 22 R C -0.947 175.366 176.300 0.022 0.000 0.955 22 R CA -0.644 55.477 56.100 0.034 0.000 0.851 22 R CB 0.889 31.171 30.300 -0.031 0.000 1.161 22 R HN 0.809 nan 8.270 nan 0.000 0.446 23 N N 3.959 122.646 118.700 -0.022 0.000 2.416 23 N HA -0.026 4.717 4.740 0.006 0.000 0.265 23 N C 0.124 175.471 175.510 -0.271 0.000 1.195 23 N CA 0.482 53.334 53.050 -0.330 0.000 0.943 23 N CB 1.008 39.366 38.487 -0.216 0.000 1.115 23 N HN 0.643 nan 8.380 nan 0.000 0.481 24 K N 2.495 122.697 120.400 -0.331 0.000 2.103 24 K HA -0.148 4.176 4.320 0.006 0.000 0.207 24 K C 1.206 177.702 176.600 -0.174 0.000 1.048 24 K CA 1.090 57.252 56.287 -0.208 0.000 0.930 24 K CB 0.113 32.497 32.500 -0.194 0.000 0.716 24 K HN 0.348 nan 8.250 nan 0.000 0.444 25 L N -0.163 120.938 121.223 -0.204 0.000 2.607 25 L HA 0.078 4.422 4.340 0.006 0.000 0.228 25 L C 1.297 178.102 176.870 -0.108 0.000 1.123 25 L CA 1.313 56.071 54.840 -0.137 0.000 0.890 25 L CB 0.502 42.485 42.059 -0.127 0.000 1.103 25 L HN -0.048 nan 8.230 nan 0.000 0.468 26 T N -1.772 112.713 114.554 -0.115 0.000 2.971 26 T HA 0.308 4.661 4.350 0.006 0.000 0.252 26 T C 1.291 175.961 174.700 -0.049 0.000 1.022 26 T CA 0.580 62.641 62.100 -0.067 0.000 0.980 26 T CB 0.372 69.210 68.868 -0.051 0.000 1.044 26 T HN 0.419 nan 8.240 nan 0.000 0.501 27 G N 1.988 110.751 108.800 -0.061 0.000 2.267 27 G HA2 -0.267 3.696 3.960 0.006 0.000 0.257 27 G HA3 -0.267 3.696 3.960 0.006 0.000 0.257 27 G C 0.075 174.961 174.900 -0.024 0.000 0.998 27 G CA 0.432 45.508 45.100 -0.041 0.000 0.620 27 G HN 0.584 nan 8.290 nan 0.000 0.529 28 E N 0.408 120.602 120.200 -0.010 0.000 2.414 28 E HA 0.369 4.722 4.350 0.006 0.000 0.263 28 E C 0.022 176.638 176.600 0.026 0.000 1.000 28 E CA -0.189 56.224 56.400 0.022 0.000 0.914 28 E CB 0.620 30.347 29.700 0.045 0.000 0.948 28 E HN 0.151 nan 8.360 nan 0.000 0.444 29 V N 6.057 125.977 119.914 0.010 0.000 2.370 29 V HA 0.301 4.425 4.120 0.006 0.000 0.279 29 V C 0.099 176.188 176.094 -0.007 0.000 1.029 29 V CA -0.343 61.915 62.300 -0.070 0.000 0.870 29 V CB 1.022 32.739 31.823 -0.176 0.000 0.984 29 V HN 0.547 nan 8.190 nan 0.000 0.451 30 V N 2.476 122.401 119.914 0.018 0.000 3.158 30 V HA 1.026 5.149 4.120 0.006 0.000 0.311 30 V C -0.141 176.049 176.094 0.159 0.000 1.181 30 V CA -1.096 61.288 62.300 0.140 0.000 1.054 30 V CB 2.069 33.990 31.823 0.162 0.000 1.085 30 V HN 0.939 nan 8.190 nan 0.000 0.446 31 A N 1.908 124.889 122.820 0.269 0.000 2.271 31 A HA 0.812 5.135 4.320 0.006 0.000 0.317 31 A C -0.929 176.770 177.584 0.191 0.000 1.245 31 A CA -0.450 51.761 52.037 0.289 0.000 0.857 31 A CB 0.811 20.007 19.000 0.327 0.000 1.175 31 A HN 1.256 nan 8.150 nan 0.000 0.512 32 L N 2.707 124.009 121.223 0.132 0.000 2.287 32 L HA 0.499 4.843 4.340 0.006 0.000 0.287 32 L C -0.388 176.563 176.870 0.134 0.000 1.022 32 L CA -0.065 54.801 54.840 0.044 0.000 0.814 32 L CB 1.154 43.184 42.059 -0.049 0.000 1.217 32 L HN 0.621 nan 8.230 nan 0.000 0.420 33 K N 5.357 125.842 120.400 0.141 0.000 2.339 33 K HA 0.320 4.644 4.320 0.006 0.000 0.264 33 K C -0.791 175.844 176.600 0.059 0.000 0.986 33 K CA -0.709 55.646 56.287 0.114 0.000 0.866 33 K CB 1.865 34.486 32.500 0.201 0.000 1.103 33 K HN 0.444 nan 8.250 nan 0.000 0.441 34 K N 5.216 125.618 120.400 0.003 0.000 2.276 34 K HA 0.185 4.508 4.320 0.006 0.000 0.285 34 K C -0.123 176.309 176.600 -0.280 0.000 1.062 34 K CA -0.479 55.715 56.287 -0.155 0.000 0.918 34 K CB 0.543 33.023 32.500 -0.034 0.000 1.055 34 K HN 0.417 nan 8.250 nan 0.000 0.477 45 P HA 0.198 nan 4.420 nan 0.000 0.271 45 P C 1.111 178.383 177.300 -0.048 0.000 1.216 45 P CA 0.300 63.398 63.100 -0.003 0.000 0.771 45 P CB 1.450 33.154 31.700 0.006 0.000 0.864 46 S N 1.664 117.347 115.700 -0.028 0.000 2.387 46 S HA -0.225 4.248 4.470 0.006 0.000 0.230 46 S C 1.922 176.481 174.600 -0.068 0.000 1.035 46 S CA 2.064 60.242 58.200 -0.037 0.000 1.014 46 S CB -1.389 61.806 63.200 -0.009 0.000 0.836 46 S HN 0.634 nan 8.310 nan 0.000 0.466 47 T N 1.387 115.899 114.554 -0.069 0.000 2.684 47 T HA -0.016 4.337 4.350 0.006 0.000 0.267 47 T C 1.956 176.563 174.700 -0.156 0.000 1.036 47 T CA 1.912 63.959 62.100 -0.089 0.000 1.148 47 T CB -0.998 67.830 68.868 -0.068 0.000 0.863 47 T HN 0.668 nan 8.240 nan 0.000 0.436 48 A N 1.245 123.938 122.820 -0.211 0.000 1.969 48 A HA 0.067 4.390 4.320 0.006 0.000 0.218 48 A C 2.308 179.690 177.584 -0.336 0.000 1.169 48 A CA 1.212 53.007 52.037 -0.404 0.000 0.635 48 A CB -0.552 18.108 19.000 -0.567 0.000 0.810 48 A HN 0.563 nan 8.150 nan 0.000 0.445 49 I N -0.479 119.958 120.570 -0.220 0.000 2.252 49 I HA -0.162 4.012 4.170 0.006 0.000 0.245 49 I C 2.550 178.591 176.117 -0.127 0.000 1.102 49 I CA 1.420 62.612 61.300 -0.180 0.000 1.385 49 I CB -1.159 36.743 38.000 -0.163 0.000 1.064 49 I HN 0.315 nan 8.210 nan 0.000 0.414 50 R N 0.508 120.945 120.500 -0.104 0.000 2.092 50 R HA -0.194 4.150 4.340 0.006 0.000 0.231 50 R C 2.181 178.428 176.300 -0.089 0.000 1.119 50 R CA 1.153 57.208 56.100 -0.075 0.000 0.970 50 R CB -0.226 30.042 30.300 -0.054 0.000 0.864 50 R HN 0.272 nan 8.270 nan 0.000 0.440 51 E N 0.645 120.767 120.200 -0.130 0.000 2.051 51 E HA -0.146 4.208 4.350 0.006 0.000 0.192 51 E C 1.653 178.185 176.600 -0.114 0.000 0.991 51 E CA 1.134 57.459 56.400 -0.125 0.000 0.799 51 E CB -0.019 29.572 29.700 -0.182 0.000 0.748 51 E HN 0.065 nan 8.360 nan 0.000 0.449 52 I N 0.818 121.291 120.570 -0.162 0.000 2.208 52 I HA -0.244 3.930 4.170 0.006 0.000 0.245 52 I C 2.205 178.281 176.117 -0.068 0.000 1.097 52 I CA 1.316 62.544 61.300 -0.120 0.000 1.363 52 I CB -1.356 36.556 38.000 -0.146 0.000 1.051 52 I HN 0.067 nan 8.210 nan 0.000 0.413 53 S N 0.807 116.468 115.700 -0.065 0.000 2.399 53 S HA -0.069 4.405 4.470 0.006 0.000 0.231 53 S C 2.081 176.664 174.600 -0.027 0.000 1.022 53 S CA 0.861 59.038 58.200 -0.038 0.000 0.983 53 S CB -0.295 62.886 63.200 -0.031 0.000 0.803 53 S HN 0.406 nan 8.310 nan 0.000 0.480 54 L N 1.035 122.240 121.223 -0.030 0.000 2.083 54 L HA -0.068 4.276 4.340 0.006 0.000 0.209 54 L C 2.115 178.979 176.870 -0.010 0.000 1.083 54 L CA 0.932 55.760 54.840 -0.020 0.000 0.752 54 L CB -0.661 41.385 42.059 -0.021 0.000 0.899 54 L HN 0.295 nan 8.230 nan 0.000 0.433 55 L N -0.237 120.986 121.223 -0.000 0.000 2.141 55 L HA -0.186 4.158 4.340 0.006 0.000 0.209 55 L C 2.526 179.416 176.870 0.033 0.000 1.094 55 L CA 1.208 56.069 54.840 0.035 0.000 0.763 55 L CB -0.538 41.560 42.059 0.065 0.000 0.908 55 L HN 0.266 nan 8.230 nan 0.000 0.437 56 K N 0.315 120.718 120.400 0.004 0.000 2.211 56 K HA -0.183 4.141 4.320 0.006 0.000 0.204 56 K C 1.681 178.284 176.600 0.006 0.000 1.047 56 K CA 1.290 57.575 56.287 -0.004 0.000 0.935 56 K CB -0.057 32.432 32.500 -0.019 0.000 0.728 56 K HN 0.460 nan 8.250 nan 0.000 0.452 57 E N 0.501 120.703 120.200 0.003 0.000 2.400 57 E HA -0.029 4.324 4.350 0.006 0.000 0.195 57 E C 0.056 176.665 176.600 0.015 0.000 1.012 57 E CA -0.166 56.236 56.400 0.003 0.000 0.875 57 E CB 0.223 29.919 29.700 -0.006 0.000 0.859 57 E HN 0.016 nan 8.360 nan 0.000 0.498 58 L N 2.803 124.042 121.223 0.026 0.000 2.449 58 L HA 0.051 4.394 4.340 0.006 0.000 0.266 58 L C -1.021 175.944 176.870 0.159 0.000 1.321 58 L CA 0.614 55.521 54.840 0.112 0.000 1.194 58 L CB -0.909 41.188 42.059 0.064 0.000 1.384 58 L HN -0.087 nan 8.230 nan 0.000 0.438 59 N N 2.379 121.114 118.700 0.057 0.000 2.408 59 N HA 0.536 5.279 4.740 0.006 0.000 0.280 59 N C -1.181 174.070 175.510 -0.432 0.000 1.002 59 N CA -0.637 52.345 53.050 -0.115 0.000 0.907 59 N CB 0.925 39.364 38.487 -0.080 0.000 1.161 59 N HN 0.530 nan 8.380 nan 0.000 0.488 60 H N 1.152 119.922 119.070 -0.500 0.000 3.079 60 H HA 0.245 4.804 4.556 0.005 0.000 0.356 60 H C -2.310 172.816 175.328 -0.337 0.000 1.221 60 H CA -1.508 54.134 56.048 -0.677 0.000 1.185 60 H CB 1.883 30.881 29.762 -1.274 0.000 1.882 60 H HN 0.297 nan 8.280 nan 0.000 0.543 61 P HA -0.044 nan 4.420 nan 0.000 0.225 61 P C -0.277 176.961 177.300 -0.103 0.000 1.148 61 P CA 1.086 63.994 63.100 -0.321 0.000 0.779 61 P CB 0.189 31.680 31.700 -0.348 0.000 0.780 62 N N -0.798 117.990 118.700 0.147 0.000 2.275 62 N HA 0.149 4.892 4.740 0.006 0.000 0.236 62 N C -0.442 175.108 175.510 0.067 0.000 1.154 62 N CA -0.143 52.965 53.050 0.098 0.000 0.866 62 N CB 0.391 38.934 38.487 0.093 0.000 1.093 62 N HN 0.003 nan 8.380 nan 0.000 0.515 63 I N 1.511 122.115 120.570 0.056 0.000 2.418 63 I HA 0.228 4.402 4.170 0.006 0.000 0.287 63 I C 0.143 176.291 176.117 0.052 0.000 1.008 63 I CA -0.965 60.358 61.300 0.039 0.000 1.104 63 I CB 1.593 39.588 38.000 -0.008 0.000 1.264 63 I HN -0.217 nan 8.210 nan 0.000 0.438 64 V N 6.672 126.625 119.914 0.065 0.000 2.506 64 V HA -0.103 4.020 4.120 0.006 0.000 0.296 64 V C 1.040 177.255 176.094 0.202 0.000 1.004 64 V CA 0.152 62.496 62.300 0.075 0.000 1.150 64 V CB -0.223 31.584 31.823 -0.027 0.000 0.911 64 V HN 0.669 nan 8.190 nan 0.000 0.476 65 K N 4.410 124.913 120.400 0.173 0.000 2.412 65 K HA 0.168 4.491 4.320 0.006 0.000 0.281 65 K C -0.341 176.419 176.600 0.265 0.000 1.027 65 K CA -0.649 55.737 56.287 0.166 0.000 0.989 65 K CB 0.482 33.033 32.500 0.086 0.000 0.935 65 K HN 0.527 nan 8.250 nan 0.000 0.475 66 L N 7.318 128.641 121.223 0.166 0.000 2.282 66 L HA 0.151 4.494 4.340 0.006 0.000 0.287 66 L C 0.379 177.182 176.870 -0.113 0.000 1.075 66 L CA 0.284 55.066 54.840 -0.097 0.000 0.839 66 L CB 0.329 42.332 42.059 -0.094 0.000 1.219 66 L HN 0.805 nan 8.230 nan 0.000 0.434 67 L N 2.648 123.795 121.223 -0.127 0.000 2.044 67 L HA 0.152 4.495 4.340 0.006 0.000 0.205 67 L C 0.349 177.183 176.870 -0.060 0.000 1.075 67 L CA 0.785 55.597 54.840 -0.047 0.000 0.747 67 L CB -0.242 41.825 42.059 0.013 0.000 0.903 67 L HN 0.586 nan 8.230 nan 0.000 0.435 68 D N -1.681 118.650 120.400 -0.115 0.000 2.654 68 D HA 0.331 4.974 4.640 0.006 0.000 0.231 68 D C -1.429 174.805 176.300 -0.109 0.000 1.239 68 D CA -0.275 53.688 54.000 -0.061 0.000 0.790 68 D CB 3.652 44.469 40.800 0.029 0.000 1.480 68 D HN -0.358 nan 8.370 nan 0.000 0.442 69 V N 2.410 122.295 119.914 -0.048 0.000 2.334 69 V HA 0.442 4.565 4.120 0.006 0.000 0.281 69 V C 0.135 176.262 176.094 0.054 0.000 1.016 69 V CA -0.539 61.744 62.300 -0.029 0.000 0.832 69 V CB 1.137 32.942 31.823 -0.030 0.000 0.999 69 V HN 0.343 nan 8.190 nan 0.000 0.439 70 I N 4.690 125.322 120.570 0.103 0.000 2.312 70 I HA 0.341 4.514 4.170 0.006 0.000 0.290 70 I C -0.240 176.045 176.117 0.280 0.000 1.008 70 I CA -0.448 60.964 61.300 0.187 0.000 1.226 70 I CB 0.884 39.000 38.000 0.194 0.000 1.371 70 I HN 0.579 nan 8.210 nan 0.000 0.468 71 H N 5.891 125.024 119.070 0.105 0.000 2.746 71 H HA 0.506 5.065 4.556 0.005 0.000 0.269 71 H C -1.064 174.325 175.328 0.101 0.000 1.248 71 H CA -0.497 55.604 56.048 0.089 0.000 1.258 71 H CB 0.324 30.115 29.762 0.050 0.000 1.441 71 H HN 0.565 nan 8.280 nan 0.000 0.508 72 T N 3.840 118.489 114.554 0.158 0.000 2.906 72 T HA 0.197 4.551 4.350 0.006 0.000 0.295 72 T C -0.460 174.286 174.700 0.077 0.000 1.061 72 T CA -0.946 61.183 62.100 0.049 0.000 1.000 72 T CB 1.693 70.628 68.868 0.110 0.000 1.103 72 T HN 0.599 nan 8.240 nan 0.000 0.486 73 E N 1.510 121.718 120.200 0.014 0.000 2.269 73 E HA -0.327 4.027 4.350 0.006 0.000 0.223 73 E C -0.430 176.191 176.600 0.036 0.000 1.244 73 E CA 0.768 57.185 56.400 0.028 0.000 0.713 73 E CB -2.516 27.221 29.700 0.062 0.000 1.178 73 E HN 0.835 nan 8.360 nan 0.000 0.370 74 N N -0.981 117.720 118.700 0.002 0.000 2.713 74 N HA -0.203 4.540 4.740 0.006 0.000 0.251 74 N C -0.682 174.908 175.510 0.133 0.000 1.117 74 N CA 2.068 55.187 53.050 0.114 0.000 0.770 74 N CB -0.886 37.643 38.487 0.070 0.000 1.137 74 N HN 0.695 nan 8.380 nan 0.000 0.566 75 K N -0.268 120.220 120.400 0.147 0.000 2.375 75 K HA 0.638 4.962 4.320 0.006 0.000 0.249 75 K C -1.009 175.579 176.600 -0.019 0.000 0.942 75 K CA -0.924 55.350 56.287 -0.022 0.000 0.806 75 K CB 2.381 34.862 32.500 -0.032 0.000 1.227 75 K HN -0.012 nan 8.250 nan 0.000 0.430 76 L N 2.782 123.817 121.223 -0.313 0.000 2.349 76 L HA 0.464 4.808 4.340 0.006 0.000 0.278 76 L C -1.932 174.622 176.870 -0.527 0.000 0.996 76 L CA -0.364 54.335 54.840 -0.236 0.000 0.825 76 L CB 0.856 42.840 42.059 -0.125 0.000 1.243 76 L HN 0.502 nan 8.230 nan 0.000 0.412 77 Y N 5.397 125.689 120.300 -0.014 0.000 2.350 77 Y HA 0.621 5.174 4.550 0.005 0.000 0.338 77 Y C -0.575 175.265 175.900 -0.100 0.000 0.961 77 Y CA -0.755 57.305 58.100 -0.066 0.000 1.100 77 Y CB 1.673 40.076 38.460 -0.096 0.000 1.179 77 Y HN 0.389 nan 8.280 nan 0.000 0.454 78 L N 4.365 125.591 121.223 0.004 0.000 2.307 78 L HA 0.696 5.039 4.340 0.006 0.000 0.284 78 L C -0.763 175.968 176.870 -0.231 0.000 1.023 78 L CA -1.193 53.548 54.840 -0.165 0.000 0.810 78 L CB 1.386 43.321 42.059 -0.207 0.000 1.231 78 L HN 0.299 nan 8.230 nan 0.000 0.423 79 V N 3.257 122.958 119.914 -0.355 0.000 2.370 79 V HA 0.463 4.586 4.120 0.006 0.000 0.283 79 V C -0.353 175.532 176.094 -0.348 0.000 1.023 79 V CA -0.288 61.856 62.300 -0.259 0.000 0.857 79 V CB 1.298 33.014 31.823 -0.179 0.000 0.985 79 V HN 0.423 nan 8.190 nan 0.000 0.443 80 F N 1.513 121.486 119.950 0.038 0.000 2.575 80 F HA 0.461 4.991 4.527 0.005 0.000 0.330 80 F C 0.638 176.487 175.800 0.081 0.000 1.056 80 F CA -0.821 57.213 58.000 0.056 0.000 0.964 80 F CB 1.401 40.433 39.000 0.054 0.000 1.258 80 F HN 0.555 nan 8.300 nan 0.000 0.484 81 E N 1.357 121.742 120.200 0.308 0.000 2.415 81 E HA 0.025 4.378 4.350 0.006 0.000 0.262 81 E C -1.516 175.220 176.600 0.227 0.000 1.038 81 E CA -0.253 56.275 56.400 0.214 0.000 0.921 81 E CB 0.673 30.465 29.700 0.153 0.000 0.950 81 E HN 0.464 nan 8.360 nan 0.000 0.438 82 F N 4.410 124.382 119.950 0.037 0.000 2.415 82 F HA 0.388 4.918 4.527 0.004 0.000 0.348 82 F C -1.127 174.630 175.800 -0.071 0.000 1.119 82 F CA -0.625 57.355 58.000 -0.034 0.000 1.069 82 F CB 0.656 39.601 39.000 -0.092 0.000 1.124 82 F HN 0.424 nan 8.300 nan 0.000 0.472 83 L N 4.647 125.422 121.223 -0.746 0.000 2.335 83 L HA 0.367 4.710 4.340 0.006 0.000 0.268 83 L C 0.208 176.592 176.870 -0.810 0.000 1.016 83 L CA -0.476 54.047 54.840 -0.528 0.000 0.805 83 L CB 1.363 43.233 42.059 -0.315 0.000 1.311 83 L HN 0.625 nan 8.230 nan 0.000 0.456 84 H N -1.561 117.263 119.070 -0.411 0.000 2.622 84 H HA 0.340 4.899 4.556 0.005 0.000 0.269 84 H C -0.473 174.712 175.328 -0.239 0.000 0.977 84 H CA -0.024 55.821 56.048 -0.338 0.000 1.179 84 H CB 0.554 30.291 29.762 -0.043 0.000 1.458 84 H HN 0.355 nan 8.280 nan 0.000 0.531 85 Q N 0.867 120.580 119.800 -0.144 0.000 2.472 85 Q HA 0.218 4.561 4.340 0.006 0.000 0.281 85 Q C -1.637 174.278 176.000 -0.141 0.000 0.997 85 Q CA -1.020 54.721 55.803 -0.105 0.000 0.828 85 Q CB 2.072 30.784 28.738 -0.043 0.000 1.443 85 Q HN 0.340 nan 8.270 nan 0.000 0.390 86 D N 0.912 121.256 120.400 -0.094 0.000 2.294 86 D HA 0.170 4.813 4.640 0.006 0.000 0.250 86 D C 0.673 176.950 176.300 -0.039 0.000 1.058 86 D CA -0.666 53.275 54.000 -0.099 0.000 0.950 86 D CB 0.948 41.697 40.800 -0.086 0.000 1.158 86 D HN 0.462 nan 8.370 nan 0.000 0.453 87 L N 0.525 121.711 121.223 -0.062 0.000 2.275 87 L HA -0.047 4.296 4.340 0.006 0.000 0.215 87 L C 1.965 178.891 176.870 0.093 0.000 1.119 87 L CA 1.605 56.462 54.840 0.030 0.000 0.790 87 L CB -0.688 41.355 42.059 -0.026 0.000 0.919 87 L HN 0.548 nan 8.230 nan 0.000 0.443 88 K N 0.088 120.509 120.400 0.035 0.000 2.025 88 K HA -0.150 4.173 4.320 0.006 0.000 0.207 88 K C 1.977 178.624 176.600 0.078 0.000 1.049 88 K CA 1.659 57.978 56.287 0.054 0.000 0.933 88 K CB -0.148 32.363 32.500 0.020 0.000 0.714 88 K HN 0.255 nan 8.250 nan 0.000 0.438 89 K N -0.587 119.857 120.400 0.073 0.000 2.063 89 K HA -0.169 4.155 4.320 0.006 0.000 0.208 89 K C 2.221 178.903 176.600 0.136 0.000 1.048 89 K CA 1.784 58.121 56.287 0.085 0.000 0.928 89 K CB -0.403 32.140 32.500 0.071 0.000 0.713 89 K HN 0.210 nan 8.250 nan 0.000 0.442 90 F N 1.456 121.407 119.950 0.002 0.000 2.186 90 F HA -0.159 4.371 4.527 0.005 0.000 0.299 90 F C 2.363 178.199 175.800 0.059 0.000 1.090 90 F CA 1.066 59.075 58.000 0.015 0.000 1.307 90 F CB 0.045 39.063 39.000 0.029 0.000 1.019 90 F HN -0.052 nan 8.300 nan 0.000 0.489 91 M N -0.080 119.574 119.600 0.090 0.000 2.099 91 M HA -0.228 4.256 4.480 0.006 0.000 0.262 91 M C 1.734 178.010 176.300 -0.040 0.000 1.067 91 M CA 1.627 56.917 55.300 -0.016 0.000 1.124 91 M CB -0.558 32.087 32.600 0.076 0.000 1.353 91 M HN 0.056 nan 8.290 nan 0.000 0.410 92 D N 0.615 121.021 120.400 0.010 0.000 2.104 92 D HA -0.127 4.516 4.640 0.006 0.000 0.194 92 D C 1.894 178.189 176.300 -0.009 0.000 0.994 92 D CA 1.745 55.752 54.000 0.013 0.000 0.830 92 D CB -0.188 40.631 40.800 0.033 0.000 0.959 92 D HN 0.342 nan 8.370 nan 0.000 0.452 93 A N 0.201 123.009 122.820 -0.019 0.000 2.015 93 A HA -0.076 4.248 4.320 0.006 0.000 0.219 93 A C 2.121 179.688 177.584 -0.029 0.000 1.163 93 A CA 1.280 53.309 52.037 -0.014 0.000 0.646 93 A CB -0.075 18.921 19.000 -0.007 0.000 0.806 93 A HN 0.143 nan 8.150 nan 0.000 0.448 94 S N -0.456 115.164 115.700 -0.133 0.000 2.577 94 S HA 0.397 4.871 4.470 0.006 0.000 0.219 94 S C 1.751 176.299 174.600 -0.087 0.000 0.962 94 S CA 0.314 58.443 58.200 -0.118 0.000 0.921 94 S CB 0.233 63.255 63.200 -0.296 0.000 0.789 94 S HN 0.719 nan 8.310 nan 0.000 0.497 95 A N 1.681 124.467 122.820 -0.058 0.000 1.948 95 A HA -0.109 4.214 4.320 0.006 0.000 0.220 95 A C 1.982 179.540 177.584 -0.043 0.000 1.177 95 A CA 1.282 53.294 52.037 -0.041 0.000 0.636 95 A CB -0.522 18.465 19.000 -0.022 0.000 0.815 95 A HN 0.444 nan 8.150 nan 0.000 0.449 96 L N -0.154 121.043 121.223 -0.043 0.000 2.056 96 L HA -0.075 4.269 4.340 0.006 0.000 0.207 96 L C 2.603 179.441 176.870 -0.055 0.000 1.078 96 L CA 2.655 57.469 54.840 -0.044 0.000 0.749 96 L CB -0.505 41.530 42.059 -0.039 0.000 0.901 96 L HN 0.616 nan 8.230 nan 0.000 0.433 97 T N -4.263 110.248 114.554 -0.072 0.000 3.010 97 T HA 0.505 4.859 4.350 0.006 0.000 0.257 97 T C 0.902 175.562 174.700 -0.066 0.000 1.020 97 T CA 0.206 62.263 62.100 -0.073 0.000 0.938 97 T CB -0.096 68.719 68.868 -0.088 0.000 1.049 97 T HN 0.540 nan 8.240 nan 0.000 0.522 98 G N 1.734 110.494 108.800 -0.068 0.000 2.819 98 G HA2 -0.129 3.834 3.960 0.006 0.000 0.682 98 G HA3 -0.129 3.834 3.960 0.006 0.000 0.682 98 G C -0.496 174.373 174.900 -0.052 0.000 1.481 98 G CA -0.561 44.505 45.100 -0.055 0.000 0.904 98 G HN 0.664 nan 8.290 nan 0.000 0.563 99 I N 2.555 123.110 120.570 -0.025 0.000 2.533 99 I HA 0.172 4.345 4.170 0.006 0.000 0.284 99 I C -1.456 174.688 176.117 0.046 0.000 1.109 99 I CA -1.457 59.859 61.300 0.028 0.000 1.412 99 I CB 0.813 38.882 38.000 0.115 0.000 1.396 99 I HN 0.250 nan 8.210 nan 0.000 0.543 100 P HA -0.062 nan 4.420 nan 0.000 0.266 100 P C 0.571 177.897 177.300 0.044 0.000 1.195 100 P CA -0.280 62.836 63.100 0.028 0.000 0.768 100 P CB 0.691 32.403 31.700 0.020 0.000 0.838 101 L N 6.211 127.462 121.223 0.046 0.000 2.012 101 L HA -0.103 4.240 4.340 0.006 0.000 0.210 101 L C -0.893 176.014 176.870 0.062 0.000 1.073 101 L CA 2.590 57.480 54.840 0.083 0.000 0.748 101 L CB -2.122 39.989 42.059 0.086 0.000 0.891 101 L HN 0.401 nan 8.230 nan 0.000 0.431 102 P HA -0.155 nan 4.420 nan 0.000 0.219 102 P C 1.821 179.091 177.300 -0.049 0.000 1.146 102 P CA 1.005 64.084 63.100 -0.035 0.000 0.808 102 P CB -0.023 31.651 31.700 -0.044 0.000 0.779 103 L N -0.832 120.354 121.223 -0.062 0.000 2.072 103 L HA -0.039 4.304 4.340 0.006 0.000 0.205 103 L C 2.140 178.887 176.870 -0.205 0.000 1.079 103 L CA 1.521 56.234 54.840 -0.211 0.000 0.752 103 L CB -1.133 40.814 42.059 -0.187 0.000 0.906 103 L HN -0.147 nan 8.230 nan 0.000 0.436 104 I N -0.254 120.339 120.570 0.038 0.000 2.151 104 I HA -0.373 3.800 4.170 0.006 0.000 0.243 104 I C 2.564 178.866 176.117 0.308 0.000 1.080 104 I CA 1.807 63.250 61.300 0.239 0.000 1.339 104 I CB -0.459 37.735 38.000 0.323 0.000 1.039 104 I HN 0.316 nan 8.210 nan 0.000 0.409 105 K N 0.466 121.018 120.400 0.254 0.000 2.057 105 K HA -0.210 4.114 4.320 0.006 0.000 0.207 105 K C 2.376 179.157 176.600 0.301 0.000 1.049 105 K CA 1.782 58.237 56.287 0.279 0.000 0.931 105 K CB -0.101 32.358 32.500 -0.067 0.000 0.714 105 K HN 0.150 nan 8.250 nan 0.000 0.440 106 S N -0.557 115.218 115.700 0.126 0.000 2.368 106 S HA -0.137 4.336 4.470 0.006 0.000 0.224 106 S C 1.868 176.633 174.600 0.276 0.000 1.029 106 S CA 0.883 59.167 58.200 0.139 0.000 0.988 106 S CB -0.332 62.861 63.200 -0.013 0.000 0.838 106 S HN 0.374 nan 8.310 nan 0.000 0.462 107 Y N 1.260 121.655 120.300 0.159 0.000 2.181 107 Y HA 0.020 4.573 4.550 0.006 0.000 0.288 107 Y C 2.291 178.255 175.900 0.106 0.000 1.146 107 Y CA 0.518 58.686 58.100 0.113 0.000 1.164 107 Y CB -1.291 37.240 38.460 0.120 0.000 0.982 107 Y HN 0.298 nan 8.280 nan 0.000 0.515 108 L N -0.595 120.833 121.223 0.342 0.000 2.042 108 L HA -0.234 4.110 4.340 0.006 0.000 0.210 108 L C 2.268 179.212 176.870 0.123 0.000 1.076 108 L CA 1.621 56.584 54.840 0.204 0.000 0.749 108 L CB -1.229 40.901 42.059 0.118 0.000 0.893 108 L HN 0.191 nan 8.230 nan 0.000 0.432 109 F N -0.234 119.684 119.950 -0.053 0.000 2.134 109 F HA -0.248 4.282 4.527 0.005 0.000 0.299 109 F C 2.442 178.085 175.800 -0.262 0.000 1.097 109 F CA 1.785 59.485 58.000 -0.500 0.000 1.264 109 F CB -0.013 38.668 39.000 -0.531 0.000 1.001 109 F HN 0.217 nan 8.300 nan 0.000 0.479 110 Q N 0.131 119.881 119.800 -0.083 0.000 2.187 110 Q HA -0.103 4.240 4.340 0.006 0.000 0.199 110 Q C 2.260 178.180 176.000 -0.133 0.000 0.957 110 Q CA 1.335 57.060 55.803 -0.130 0.000 0.857 110 Q CB -0.113 28.659 28.738 0.056 0.000 0.929 110 Q HN 0.477 nan 8.270 nan 0.000 0.453 111 L N 0.290 121.472 121.223 -0.069 0.000 2.083 111 L HA -0.211 4.133 4.340 0.006 0.000 0.209 111 L C 2.213 179.014 176.870 -0.115 0.000 1.083 111 L CA 0.974 55.778 54.840 -0.061 0.000 0.752 111 L CB -0.376 41.675 42.059 -0.015 0.000 0.899 111 L HN 0.241 nan 8.230 nan 0.000 0.433 112 L N -0.863 120.252 121.223 -0.179 0.000 2.046 112 L HA -0.234 4.109 4.340 0.006 0.000 0.208 112 L C 2.730 179.430 176.870 -0.283 0.000 1.077 112 L CA 1.294 56.009 54.840 -0.207 0.000 0.747 112 L CB -0.445 41.477 42.059 -0.229 0.000 0.896 112 L HN 0.299 nan 8.230 nan 0.000 0.432 113 Q N -0.374 119.191 119.800 -0.393 0.000 2.061 113 Q HA -0.182 4.162 4.340 0.006 0.000 0.204 113 Q C 2.315 178.098 176.000 -0.362 0.000 0.984 113 Q CA 1.601 57.205 55.803 -0.332 0.000 0.846 113 Q CB -0.550 28.033 28.738 -0.259 0.000 0.902 113 Q HN 0.614 nan 8.270 nan 0.000 0.421 114 G N 1.102 109.713 108.800 -0.316 0.000 2.491 114 G HA2 -0.268 3.695 3.960 0.006 0.000 0.218 114 G HA3 -0.268 3.695 3.960 0.006 0.000 0.218 114 G C 1.399 176.078 174.900 -0.367 0.000 1.180 114 G CA 0.854 45.728 45.100 -0.378 0.000 0.774 114 G HN 0.185 nan 8.290 nan 0.000 0.562 115 L N 0.649 121.711 121.223 -0.269 0.000 2.012 115 L HA -0.154 4.190 4.340 0.006 0.000 0.210 115 L C 3.480 180.042 176.870 -0.514 0.000 1.073 115 L CA 1.295 55.880 54.840 -0.424 0.000 0.748 115 L CB -0.628 41.212 42.059 -0.364 0.000 0.891 115 L HN 0.340 nan 8.230 nan 0.000 0.431 116 A N -0.148 122.502 122.820 -0.283 0.000 1.908 116 A HA -0.287 4.036 4.320 0.006 0.000 0.218 116 A C 2.185 179.694 177.584 -0.125 0.000 1.181 116 A CA 1.783 53.735 52.037 -0.141 0.000 0.627 116 A CB -0.898 18.043 19.000 -0.098 0.000 0.818 116 A HN 0.425 nan 8.150 nan 0.000 0.445 117 F N 0.440 120.194 119.950 -0.326 0.000 2.046 117 F HA -0.278 4.252 4.527 0.005 0.000 0.297 117 F C 2.542 178.271 175.800 -0.117 0.000 1.123 117 F CA 2.151 59.997 58.000 -0.258 0.000 1.199 117 F CB -0.643 38.004 39.000 -0.589 0.000 0.972 117 F HN 0.303 nan 8.300 nan 0.000 0.474 118 C N 0.445 119.505 119.300 -0.400 0.000 2.432 118 C HA -0.191 4.272 4.460 0.006 0.000 0.277 118 C C 2.613 177.558 174.990 -0.075 0.000 1.249 118 C CA 1.522 60.302 59.018 -0.397 0.000 1.725 118 C CB -1.868 25.446 27.740 -0.710 0.000 2.028 118 C HN 0.578 nan 8.230 nan 0.000 0.477 119 H N 1.130 120.159 119.070 -0.069 0.000 2.387 119 H HA -0.153 4.406 4.556 0.005 0.000 0.299 119 H C 2.425 177.702 175.328 -0.085 0.000 1.099 119 H CA 1.519 57.562 56.048 -0.009 0.000 1.315 119 H CB -0.151 29.634 29.762 0.038 0.000 1.380 119 H HN 0.621 nan 8.280 nan 0.000 0.513 120 S N 0.346 116.009 115.700 -0.062 0.000 2.474 120 S HA -0.152 4.321 4.470 0.006 0.000 0.235 120 S C 1.158 175.527 174.600 -0.385 0.000 0.997 120 S CA 1.106 59.178 58.200 -0.212 0.000 0.949 120 S CB -0.243 62.792 63.200 -0.275 0.000 0.766 120 S HN 0.544 nan 8.310 nan 0.000 0.517 121 H N 0.883 119.809 119.070 -0.239 0.000 2.520 121 H HA 0.460 5.019 4.556 0.006 0.000 0.284 121 H C 0.247 175.520 175.328 -0.091 0.000 1.037 121 H CA -0.301 55.627 56.048 -0.199 0.000 1.168 121 H CB 0.297 29.874 29.762 -0.308 0.000 1.497 121 H HN 0.031 nan 8.280 nan 0.000 0.547 122 R N -0.263 120.257 120.500 0.033 0.000 3.656 122 R HA -0.115 4.229 4.340 0.006 0.000 0.297 122 R C -1.171 175.189 176.300 0.099 0.000 1.166 122 R CA 0.228 56.360 56.100 0.052 0.000 0.799 122 R CB -2.618 27.694 30.300 0.019 0.000 1.285 122 R HN 0.135 nan 8.270 nan 0.000 0.477 123 V N 2.090 122.103 119.914 0.165 0.000 2.384 123 V HA 0.454 4.577 4.120 0.006 0.000 0.287 123 V C 0.990 177.346 176.094 0.436 0.000 1.020 123 V CA -0.566 61.876 62.300 0.236 0.000 0.850 123 V CB 2.040 33.974 31.823 0.185 0.000 0.987 123 V HN 0.106 nan 8.190 nan 0.000 0.436 124 L N 2.993 124.424 121.223 0.347 0.000 2.358 124 L HA 0.515 4.859 4.340 0.006 0.000 0.268 124 L C 1.216 178.200 176.870 0.190 0.000 1.032 124 L CA -0.660 54.422 54.840 0.403 0.000 0.805 124 L CB 1.448 43.650 42.059 0.238 0.000 1.253 124 L HN 0.711 nan 8.230 nan 0.000 0.452 125 H N 0.679 119.591 119.070 -0.263 0.000 2.287 125 H HA 0.071 4.630 4.556 0.005 0.000 0.309 125 H C 1.269 176.491 175.328 -0.176 0.000 1.059 125 H CA 1.422 57.071 56.048 -0.664 0.000 1.357 125 H CB 0.414 29.497 29.762 -1.132 0.000 1.409 125 H HN 0.549 nan 8.280 nan 0.000 0.515 126 R N -0.879 119.722 120.500 0.168 0.000 3.489 126 R HA -0.172 4.171 4.340 0.006 0.000 0.489 126 R C -0.826 175.562 176.300 0.146 0.000 0.770 126 R CA 1.171 57.362 56.100 0.151 0.000 1.404 126 R CB -1.471 28.931 30.300 0.171 0.000 2.091 126 R HN 0.561 nan 8.270 nan 0.000 0.456 127 D N 0.038 120.591 120.400 0.254 0.000 2.881 127 D HA 0.224 4.868 4.640 0.006 0.000 0.325 127 D C -0.250 175.960 176.300 -0.150 0.000 1.621 127 D CA -0.178 53.901 54.000 0.133 0.000 0.785 127 D CB 0.301 41.207 40.800 0.176 0.000 1.233 127 D HN 0.164 nan 8.370 nan 0.000 0.447 128 L N 1.706 122.681 121.223 -0.413 0.000 2.525 128 L HA 0.152 4.495 4.340 0.006 0.000 0.278 128 L C 0.744 177.373 176.870 -0.401 0.000 1.218 128 L CA 0.770 55.251 54.840 -0.598 0.000 0.878 128 L CB 0.337 42.160 42.059 -0.393 0.000 1.127 128 L HN 0.127 nan 8.230 nan 0.000 0.492 129 K N 1.962 122.081 120.400 -0.468 0.000 2.615 129 K HA 0.402 4.725 4.320 0.006 0.000 0.291 129 K C -2.856 173.461 176.600 -0.471 0.000 1.017 129 K CA -1.597 54.293 56.287 -0.662 0.000 0.882 129 K CB 1.374 33.643 32.500 -0.384 0.000 1.522 129 K HN -0.056 nan 8.250 nan 0.000 0.412 130 P HA -0.131 nan 4.420 nan 0.000 0.216 130 P C 1.030 178.236 177.300 -0.156 0.000 1.150 130 P CA 1.377 64.350 63.100 -0.212 0.000 0.837 130 P CB 0.190 31.836 31.700 -0.089 0.000 0.786 131 Q N -0.631 119.081 119.800 -0.148 0.000 2.364 131 Q HA -0.120 4.223 4.340 0.006 0.000 0.209 131 Q C 1.134 177.058 176.000 -0.127 0.000 0.977 131 Q CA 1.083 56.816 55.803 -0.115 0.000 0.885 131 Q CB -0.535 28.141 28.738 -0.103 0.000 0.941 131 Q HN 0.564 nan 8.270 nan 0.000 0.464 132 N N -0.637 117.972 118.700 -0.151 0.000 2.238 132 N HA 0.109 4.853 4.740 0.006 0.000 0.222 132 N C -0.501 174.928 175.510 -0.135 0.000 1.133 132 N CA -0.126 52.850 53.050 -0.123 0.000 0.854 132 N CB 0.455 38.910 38.487 -0.053 0.000 1.041 132 N HN 0.064 nan 8.380 nan 0.000 0.510 133 L N 1.832 122.960 121.223 -0.159 0.000 2.294 133 L HA 0.497 4.840 4.340 0.006 0.000 0.283 133 L C -0.657 176.095 176.870 -0.196 0.000 1.015 133 L CA -0.616 54.122 54.840 -0.169 0.000 0.831 133 L CB 1.597 43.546 42.059 -0.182 0.000 1.217 133 L HN 0.034 nan 8.230 nan 0.000 0.420 134 L N 5.247 126.350 121.223 -0.201 0.000 2.322 134 L HA 0.620 4.964 4.340 0.006 0.000 0.281 134 L C -0.030 176.680 176.870 -0.266 0.000 1.014 134 L CA -0.690 54.017 54.840 -0.222 0.000 0.815 134 L CB 1.973 43.910 42.059 -0.204 0.000 1.247 134 L HN 0.547 nan 8.230 nan 0.000 0.421 135 I N -0.047 120.345 120.570 -0.298 0.000 2.707 135 I HA 0.623 4.797 4.170 0.006 0.000 0.309 135 I C -0.595 175.400 176.117 -0.203 0.000 1.001 135 I CA -0.712 60.393 61.300 -0.324 0.000 1.129 135 I CB 1.847 39.560 38.000 -0.478 0.000 1.308 135 I HN 0.595 nan 8.210 nan 0.000 0.466 136 N N 0.745 119.365 118.700 -0.133 0.000 2.619 136 N HA 0.319 5.062 4.740 0.006 0.000 0.294 136 N C 0.559 176.029 175.510 -0.066 0.000 1.279 136 N CA -0.261 52.748 53.050 -0.068 0.000 0.867 136 N CB 0.657 39.132 38.487 -0.021 0.000 1.329 136 N HN 0.751 nan 8.380 nan 0.000 0.557 137 T N -3.597 110.929 114.554 -0.047 0.000 3.035 137 T HA 0.002 4.356 4.350 0.006 0.000 0.268 137 T C 0.515 175.203 174.700 -0.021 0.000 1.109 137 T CA 0.742 62.813 62.100 -0.049 0.000 1.119 137 T CB -0.259 68.576 68.868 -0.056 0.000 0.900 137 T HN 0.471 nan 8.240 nan 0.000 0.503 138 E N 1.213 121.409 120.200 -0.007 0.000 2.502 138 E HA 0.239 4.592 4.350 0.006 0.000 0.194 138 E C 1.704 178.317 176.600 0.022 0.000 1.062 138 E CA 0.593 56.996 56.400 0.006 0.000 0.867 138 E CB -0.277 29.428 29.700 0.008 0.000 0.888 138 E HN 0.742 nan 8.360 nan 0.000 0.510 139 G N 0.578 109.403 108.800 0.042 0.000 2.163 139 G HA2 -0.209 3.754 3.960 0.006 0.000 0.213 139 G HA3 -0.209 3.754 3.960 0.006 0.000 0.213 139 G C 0.470 175.474 174.900 0.174 0.000 0.991 139 G CA 0.057 45.213 45.100 0.094 0.000 0.653 139 G HN 0.540 nan 8.290 nan 0.000 0.518 140 A N -0.430 122.449 122.820 0.099 0.000 2.271 140 A HA 0.896 5.219 4.320 0.006 0.000 0.288 140 A C -0.026 177.565 177.584 0.011 0.000 1.094 140 A CA 0.144 52.224 52.037 0.073 0.000 0.828 140 A CB 1.076 20.082 19.000 0.010 0.000 1.091 140 A HN 1.540 nan 8.150 nan 0.000 0.493 141 I N -0.377 120.160 120.570 -0.056 0.000 2.656 141 I HA 0.533 4.706 4.170 0.006 0.000 0.292 141 I C -1.094 174.942 176.117 -0.136 0.000 1.144 141 I CA -0.477 60.669 61.300 -0.257 0.000 1.038 141 I CB 1.808 39.454 38.000 -0.589 0.000 1.244 141 I HN 0.693 nan 8.210 nan 0.000 0.420 142 K N 6.671 126.986 120.400 -0.142 0.000 2.477 142 K HA 0.556 4.879 4.320 0.006 0.000 0.255 142 K C -1.636 174.936 176.600 -0.048 0.000 0.952 142 K CA -0.865 55.383 56.287 -0.065 0.000 0.826 142 K CB 2.595 35.062 32.500 -0.054 0.000 1.331 142 K HN 0.455 nan 8.250 nan 0.000 0.437 143 L N 2.124 123.372 121.223 0.042 0.000 2.281 143 L HA 0.377 4.721 4.340 0.006 0.000 0.285 143 L C 0.103 177.059 176.870 0.144 0.000 1.074 143 L CA -0.270 54.652 54.840 0.137 0.000 0.817 143 L CB 1.214 43.511 42.059 0.397 0.000 1.168 143 L HN 0.662 nan 8.230 nan 0.000 0.434 144 A N 1.848 124.694 122.820 0.043 0.000 2.282 144 A HA 0.577 4.901 4.320 0.006 0.000 0.319 144 A C 0.166 177.745 177.584 -0.008 0.000 1.121 144 A CA -0.422 51.556 52.037 -0.098 0.000 0.836 144 A CB 0.536 19.404 19.000 -0.220 0.000 1.146 144 A HN 0.847 nan 8.150 nan 0.000 0.494 145 D N -1.378 118.890 120.400 -0.221 0.000 3.041 145 D HA -0.167 4.477 4.640 0.006 0.000 0.220 145 D C -0.425 175.700 176.300 -0.292 0.000 1.157 145 D CA 1.170 55.083 54.000 -0.146 0.000 0.876 145 D CB -1.963 38.819 40.800 -0.030 0.000 1.107 145 D HN 0.453 nan 8.370 nan 0.000 0.422 146 F N 0.663 120.505 119.950 -0.180 0.000 2.578 146 F HA 0.342 4.873 4.527 0.006 0.000 0.376 146 F C 1.965 177.694 175.800 -0.118 0.000 1.085 146 F CA 2.074 59.966 58.000 -0.181 0.000 1.260 146 F CB 0.765 39.798 39.000 0.055 0.000 1.095 146 F HN 0.197 nan 8.300 nan 0.000 0.573 147 G N 4.067 112.868 108.800 0.001 0.000 2.234 147 G HA2 -0.319 3.645 3.960 0.006 0.000 0.260 147 G HA3 -0.319 3.645 3.960 0.006 0.000 0.260 147 G C 1.075 175.957 174.900 -0.030 0.000 0.987 147 G CA 0.415 45.553 45.100 0.063 0.000 0.625 147 G HN 0.625 nan 8.290 nan 0.000 0.532 148 L N 0.180 121.365 121.223 -0.064 0.000 2.141 148 L HA 0.044 4.387 4.340 0.006 0.000 0.209 148 L C 3.312 180.181 176.870 -0.002 0.000 1.094 148 L CA 1.762 56.575 54.840 -0.046 0.000 0.763 148 L CB -0.849 41.214 42.059 0.007 0.000 0.908 148 L HN 0.448 nan 8.230 nan 0.000 0.437 149 A N 0.398 123.257 122.820 0.065 0.000 1.883 149 A HA -0.256 4.068 4.320 0.006 0.000 0.217 149 A C 2.467 180.108 177.584 0.095 0.000 1.186 149 A CA 1.824 53.956 52.037 0.158 0.000 0.624 149 A CB -0.588 18.497 19.000 0.142 0.000 0.822 149 A HN 0.344 nan 8.150 nan 0.000 0.444 150 R N -0.584 119.938 120.500 0.036 0.000 2.148 150 R HA -0.014 4.329 4.340 0.006 0.000 0.227 150 R C 2.107 178.356 176.300 -0.085 0.000 1.103 150 R CA 1.197 57.300 56.100 0.005 0.000 0.983 150 R CB -0.275 30.031 30.300 0.011 0.000 0.874 150 R HN 0.457 nan 8.270 nan 0.000 0.451 151 A N -0.565 122.146 122.820 -0.182 0.000 1.975 151 A HA 0.030 4.354 4.320 0.006 0.000 0.215 151 A C 1.017 178.274 177.584 -0.544 0.000 1.170 151 A CA 0.721 52.489 52.037 -0.447 0.000 0.656 151 A CB 0.105 18.722 19.000 -0.638 0.000 0.821 151 A HN 0.391 nan 8.150 nan 0.000 0.449 152 F N -1.339 118.545 119.950 -0.110 0.000 2.880 152 F HA 0.444 4.975 4.527 0.007 0.000 0.328 152 F C 1.056 176.889 175.800 0.056 0.000 1.146 152 F CA 0.196 58.146 58.000 -0.084 0.000 1.135 152 F CB 0.647 39.491 39.000 -0.260 0.000 1.151 152 F HN 0.410 nan 8.300 nan 0.000 0.523 153 G N 1.021 109.961 108.800 0.234 0.000 2.819 153 G HA2 -0.086 3.878 3.960 0.006 0.000 0.682 153 G HA3 -0.086 3.878 3.960 0.006 0.000 0.682 153 G C -1.102 173.973 174.900 0.292 0.000 1.481 153 G CA -0.838 44.394 45.100 0.220 0.000 0.904 153 G HN 0.110 nan 8.290 nan 0.000 0.563 154 V N 3.502 123.526 119.914 0.183 0.000 2.334 154 V HA 0.567 4.691 4.120 0.006 0.000 0.281 154 V C -0.887 175.247 176.094 0.066 0.000 1.016 154 V CA -0.725 61.643 62.300 0.112 0.000 0.832 154 V CB 1.176 33.045 31.823 0.077 0.000 0.999 154 V HN 0.915 nan 8.190 nan 0.000 0.439 155 P HA 0.359 nan 4.420 nan 0.000 0.276 155 P C 0.894 178.194 177.300 -0.000 0.000 1.252 155 P CA -0.319 62.796 63.100 0.025 0.000 0.802 155 P CB 1.856 33.564 31.700 0.013 0.000 1.035 156 V N 0.008 119.925 119.914 0.006 0.000 2.283 156 V HA -0.061 4.062 4.120 0.006 0.000 0.243 156 V C 1.285 177.368 176.094 -0.019 0.000 1.039 156 V CA 1.546 63.843 62.300 -0.006 0.000 1.016 156 V CB -0.611 31.213 31.823 0.001 0.000 0.650 156 V HN 0.530 nan 8.190 nan 0.000 0.449 157 R N 0.707 121.204 120.500 -0.006 0.000 2.668 157 R HA 0.465 4.809 4.340 0.006 0.000 0.279 157 R C 0.264 176.541 176.300 -0.038 0.000 0.976 157 R CA -0.096 55.995 56.100 -0.014 0.000 0.978 157 R CB 0.906 31.231 30.300 0.042 0.000 1.133 157 R HN 0.487 nan 8.270 nan 0.000 0.484 158 T N -1.377 113.127 114.554 -0.083 0.000 2.729 158 T HA 0.017 4.370 4.350 0.006 0.000 0.298 158 T C 1.429 176.069 174.700 -0.100 0.000 1.013 158 T CA -0.125 61.928 62.100 -0.077 0.000 0.957 158 T CB 0.065 68.882 68.868 -0.086 0.000 1.130 158 T HN 0.643 nan 8.240 nan 0.000 0.526 159 Y N -0.586 119.596 120.300 -0.196 0.000 2.497 159 Y HA 0.095 4.650 4.550 0.008 0.000 0.292 159 Y C 2.164 177.830 175.900 -0.390 0.000 1.137 159 Y CA 0.833 58.794 58.100 -0.232 0.000 1.285 159 Y CB -1.602 36.761 38.460 -0.161 0.000 0.991 159 Y HN 0.718 nan 8.280 nan 0.000 0.556 160 T N -3.643 110.233 114.554 -1.129 0.000 3.086 160 T HA 0.116 4.469 4.350 0.006 0.000 0.250 160 T C 0.381 174.685 174.700 -0.661 0.000 1.074 160 T CA 0.465 61.984 62.100 -0.967 0.000 0.988 160 T CB -0.633 67.768 68.868 -0.778 0.000 0.988 160 T HN 0.673 nan 8.240 nan 0.000 0.530 161 H N -0.760 118.183 119.070 -0.211 0.000 3.642 161 H HA -0.141 4.417 4.556 0.003 0.000 0.185 161 H C 0.242 175.497 175.328 -0.122 0.000 0.992 161 H CA 1.078 57.050 56.048 -0.127 0.000 1.216 161 H CB -1.868 27.837 29.762 -0.096 0.000 1.055 161 H HN 0.741 nan 8.280 nan 0.000 0.351 162 E N 2.003 122.130 120.200 -0.122 0.000 2.502 162 E HA 0.239 4.592 4.350 0.006 0.000 0.261 162 E C -0.006 176.543 176.600 -0.086 0.000 0.974 162 E CA 0.052 56.388 56.400 -0.106 0.000 0.936 162 E CB 0.713 30.328 29.700 -0.142 0.000 0.926 162 E HN 0.120 nan 8.360 nan 0.000 0.459 163 V N 5.670 125.538 119.914 -0.077 0.000 2.455 163 V HA 0.022 4.145 4.120 0.006 0.000 0.273 163 V C 0.154 176.181 176.094 -0.112 0.000 1.045 163 V CA -0.452 61.803 62.300 -0.075 0.000 0.976 163 V CB 1.216 33.003 31.823 -0.060 0.000 0.993 163 V HN 0.499 nan 8.190 nan 0.000 0.475 164 V N 4.831 124.686 119.914 -0.097 0.000 2.585 164 V HA 0.033 4.156 4.120 0.006 0.000 0.296 164 V C 0.985 177.001 176.094 -0.130 0.000 1.035 164 V CA 0.326 62.559 62.300 -0.112 0.000 1.084 164 V CB 1.272 33.041 31.823 -0.090 0.000 0.953 164 V HN 1.003 nan 8.190 nan 0.000 0.483 165 T N 5.273 119.716 114.554 -0.184 0.000 2.930 165 T HA 0.243 4.596 4.350 0.006 0.000 0.306 165 T C 0.782 175.416 174.700 -0.110 0.000 1.045 165 T CA -0.029 61.895 62.100 -0.294 0.000 1.134 165 T CB 0.113 68.723 68.868 -0.430 0.000 0.961 165 T HN 0.537 nan 8.240 nan 0.000 0.545 166 L N 3.647 124.841 121.223 -0.048 0.000 2.693 166 L HA 0.205 4.549 4.340 0.006 0.000 0.235 166 L C 1.459 178.428 176.870 0.165 0.000 1.127 166 L CA -0.383 54.500 54.840 0.071 0.000 0.914 166 L CB 0.007 42.113 42.059 0.078 0.000 1.193 166 L HN 0.687 nan 8.230 nan 0.000 0.502 167 W N -0.100 121.102 121.300 -0.163 0.000 2.364 167 W HA -0.163 4.500 4.660 0.005 0.000 0.281 167 W C 1.570 177.781 176.519 -0.513 0.000 1.219 167 W CA 0.566 57.667 57.345 -0.406 0.000 1.220 167 W CB -0.986 28.063 29.460 -0.685 0.000 1.127 167 W HN 0.235 nan 8.180 nan 0.000 0.556 168 Y N -0.816 119.702 120.300 0.363 0.000 2.507 168 Y HA 0.257 4.810 4.550 0.005 0.000 0.254 168 Y C 1.307 177.413 175.900 0.344 0.000 1.171 168 Y CA -0.734 57.568 58.100 0.336 0.000 1.238 168 Y CB -0.535 38.041 38.460 0.193 0.000 1.148 168 Y HN -0.297 nan 8.280 nan 0.000 0.525 169 R N 1.838 122.500 120.500 0.270 0.000 2.438 169 R HA 0.532 4.875 4.340 0.006 0.000 0.287 169 R C 0.210 176.443 176.300 -0.112 0.000 1.077 169 R CA -0.197 55.958 56.100 0.093 0.000 1.034 169 R CB 0.467 30.770 30.300 0.005 0.000 0.993 169 R HN 0.216 nan 8.270 nan 0.000 0.459 170 A N 6.264 128.897 122.820 -0.311 0.000 2.483 170 A HA 0.173 4.496 4.320 0.006 0.000 0.238 170 A C -1.547 175.649 177.584 -0.646 0.000 1.070 170 A CA -1.209 50.306 52.037 -0.871 0.000 0.770 170 A CB 0.111 18.862 19.000 -0.415 0.000 1.008 170 A HN 0.775 nan 8.150 nan 0.000 0.497 171 P HA -0.215 nan 4.420 nan 0.000 0.216 171 P C 1.031 178.419 177.300 0.148 0.000 1.150 171 P CA 1.634 64.614 63.100 -0.200 0.000 0.837 171 P CB 0.026 31.737 31.700 0.018 0.000 0.786 172 E N 0.494 120.824 120.200 0.216 0.000 2.204 172 E HA -0.130 4.224 4.350 0.006 0.000 0.194 172 E C 2.132 178.836 176.600 0.173 0.000 0.989 172 E CA 0.930 57.571 56.400 0.402 0.000 0.824 172 E CB -1.164 28.800 29.700 0.440 0.000 0.756 172 E HN 0.324 nan 8.360 nan 0.000 0.477 173 I N 0.833 121.389 120.570 -0.024 0.000 2.333 173 I HA -0.183 3.990 4.170 0.006 0.000 0.246 173 I C 2.566 178.665 176.117 -0.030 0.000 1.106 173 I CA 0.616 61.848 61.300 -0.113 0.000 1.411 173 I CB -0.188 37.597 38.000 -0.359 0.000 1.082 173 I HN 0.003 nan 8.210 nan 0.000 0.420 174 L N 0.261 121.462 121.223 -0.037 0.000 2.131 174 L HA -0.169 4.174 4.340 0.006 0.000 0.210 174 L C 2.141 179.044 176.870 0.055 0.000 1.092 174 L CA 1.108 55.936 54.840 -0.019 0.000 0.759 174 L CB -0.341 41.676 42.059 -0.070 0.000 0.903 174 L HN 0.274 nan 8.230 nan 0.000 0.435 175 L N -0.220 121.076 121.223 0.122 0.000 2.599 175 L HA 0.121 4.464 4.340 0.006 0.000 0.230 175 L C 1.299 178.243 176.870 0.124 0.000 1.141 175 L CA 0.426 55.367 54.840 0.169 0.000 0.877 175 L CB -0.484 41.689 42.059 0.190 0.000 1.009 175 L HN 0.489 nan 8.230 nan 0.000 0.447 176 G N -0.070 108.790 108.800 0.100 0.000 2.160 176 G HA2 -0.322 3.642 3.960 0.006 0.000 0.244 176 G HA3 -0.322 3.642 3.960 0.006 0.000 0.244 176 G C 0.308 175.262 174.900 0.090 0.000 1.022 176 G CA 0.132 45.281 45.100 0.080 0.000 0.741 176 G HN 0.405 nan 8.290 nan 0.000 0.508 177 C N 0.581 119.969 119.300 0.146 0.000 2.648 177 C HA 0.594 5.057 4.460 0.006 0.000 0.415 177 C C 1.926 177.007 174.990 0.151 0.000 1.366 177 C CA -0.094 59.023 59.018 0.165 0.000 1.756 177 C CB 0.412 28.311 27.740 0.264 0.000 2.549 177 C HN 0.416 nan 8.230 nan 0.000 0.597 178 K N 3.728 124.053 120.400 -0.124 0.000 2.186 178 K HA 0.031 4.354 4.320 0.006 0.000 0.202 178 K C 0.549 176.699 176.600 -0.750 0.000 1.052 178 K CA 1.555 57.571 56.287 -0.451 0.000 0.965 178 K CB -0.178 31.774 32.500 -0.914 0.000 0.746 178 K HN 0.898 nan 8.250 nan 0.000 0.457 179 Y N 1.143 121.347 120.300 -0.160 0.000 2.746 179 Y HA 0.104 4.657 4.550 0.006 0.000 0.312 179 Y C -0.087 175.655 175.900 -0.263 0.000 1.117 179 Y CA -1.412 56.537 58.100 -0.250 0.000 1.324 179 Y CB -0.623 37.785 38.460 -0.088 0.000 1.173 179 Y HN -0.050 nan 8.280 nan 0.000 0.529 180 Y N -0.653 119.724 120.300 0.129 0.000 2.511 180 Y HA 0.316 4.870 4.550 0.006 0.000 0.347 180 Y C 0.807 176.763 175.900 0.094 0.000 1.257 180 Y CA -1.129 57.038 58.100 0.112 0.000 1.469 180 Y CB 0.180 38.690 38.460 0.082 0.000 1.353 180 Y HN 0.094 nan 8.280 nan 0.000 0.617 181 S N -0.667 115.182 115.700 0.249 0.000 2.713 181 S HA 0.270 4.744 4.470 0.006 0.000 0.296 181 S C 1.122 175.773 174.600 0.086 0.000 1.114 181 S CA -0.208 58.065 58.200 0.122 0.000 0.997 181 S CB 0.623 63.871 63.200 0.079 0.000 1.249 181 S HN 0.905 nan 8.310 nan 0.000 0.534 182 T N -1.742 112.761 114.554 -0.085 0.000 2.977 182 T HA -0.002 4.352 4.350 0.006 0.000 0.271 182 T C 1.889 176.496 174.700 -0.155 0.000 1.105 182 T CA 1.055 62.920 62.100 -0.391 0.000 1.116 182 T CB -1.047 67.296 68.868 -0.874 0.000 0.878 182 T HN 0.893 nan 8.240 nan 0.000 0.509 183 A N 1.927 124.753 122.820 0.010 0.000 2.024 183 A HA 0.045 4.368 4.320 0.006 0.000 0.220 183 A C 2.684 180.367 177.584 0.165 0.000 1.164 183 A CA 1.653 53.753 52.037 0.106 0.000 0.643 183 A CB -1.102 17.960 19.000 0.103 0.000 0.806 183 A HN 0.812 nan 8.150 nan 0.000 0.451 184 V N -1.913 118.090 119.914 0.149 0.000 2.490 184 V HA -0.205 3.919 4.120 0.006 0.000 0.250 184 V C 1.626 177.851 176.094 0.218 0.000 1.061 184 V CA 2.374 64.760 62.300 0.144 0.000 1.064 184 V CB -0.802 31.044 31.823 0.039 0.000 0.670 184 V HN 0.421 nan 8.190 nan 0.000 0.461 185 D N 0.651 121.188 120.400 0.229 0.000 2.178 185 D HA -0.039 4.604 4.640 0.006 0.000 0.202 185 D C 2.217 178.672 176.300 0.258 0.000 0.974 185 D CA 1.383 55.535 54.000 0.254 0.000 0.841 185 D CB -0.059 40.973 40.800 0.386 0.000 0.953 185 D HN 0.436 nan 8.370 nan 0.000 0.478 186 I N 0.308 121.047 120.570 0.282 0.000 2.353 186 I HA -0.185 3.989 4.170 0.006 0.000 0.248 186 I C 2.347 178.600 176.117 0.226 0.000 1.119 186 I CA 0.616 62.051 61.300 0.226 0.000 1.417 186 I CB -0.798 37.326 38.000 0.207 0.000 1.078 186 I HN 0.261 nan 8.210 nan 0.000 0.421 187 W N 2.114 123.473 121.300 0.098 0.000 2.355 187 W HA -0.205 4.458 4.660 0.005 0.000 0.309 187 W C 2.503 179.109 176.519 0.145 0.000 1.206 187 W CA 1.678 59.083 57.345 0.101 0.000 1.284 187 W CB -0.215 29.294 29.460 0.081 0.000 1.145 187 W HN 0.072 nan 8.180 nan 0.000 0.502 188 S N 1.365 117.331 115.700 0.443 0.000 2.359 188 S HA -0.245 4.228 4.470 0.006 0.000 0.224 188 S C 1.711 176.421 174.600 0.183 0.000 1.035 188 S CA 1.665 60.080 58.200 0.358 0.000 1.018 188 S CB -0.953 62.379 63.200 0.219 0.000 0.876 188 S HN 0.252 nan 8.310 nan 0.000 0.448 189 L N 2.127 123.421 121.223 0.117 0.000 2.093 189 L HA 0.077 4.420 4.340 0.006 0.000 0.208 189 L C 2.222 179.148 176.870 0.093 0.000 1.085 189 L CA 1.814 56.698 54.840 0.072 0.000 0.755 189 L CB -1.347 40.746 42.059 0.057 0.000 0.904 189 L HN 0.302 nan 8.230 nan 0.000 0.435 190 G N -1.220 107.607 108.800 0.046 0.000 2.440 190 G HA2 -0.280 3.683 3.960 0.006 0.000 0.218 190 G HA3 -0.280 3.683 3.960 0.006 0.000 0.218 190 G C 1.593 176.484 174.900 -0.015 0.000 1.154 190 G CA 1.039 46.153 45.100 0.022 0.000 0.767 190 G HN 0.527 nan 8.290 nan 0.000 0.552 191 C N 0.227 119.489 119.300 -0.064 0.000 2.425 191 C HA 0.083 4.546 4.460 0.006 0.000 0.277 191 C C 2.822 177.890 174.990 0.130 0.000 1.280 191 C CA 0.366 59.368 59.018 -0.027 0.000 1.744 191 C CB -0.934 26.911 27.740 0.175 0.000 1.989 191 C HN 0.470 nan 8.230 nan 0.000 0.491 192 I N -0.082 120.619 120.570 0.219 0.000 2.315 192 I HA -0.197 3.976 4.170 0.006 0.000 0.248 192 I C 2.343 178.581 176.117 0.203 0.000 1.117 192 I CA 1.543 62.954 61.300 0.184 0.000 1.404 192 I CB -0.473 37.550 38.000 0.039 0.000 1.071 192 I HN 0.364 nan 8.210 nan 0.000 0.419 193 F N 1.669 121.629 119.950 0.015 0.000 2.069 193 F HA -0.311 4.219 4.527 0.005 0.000 0.298 193 F C 2.599 178.378 175.800 -0.035 0.000 1.113 193 F CA 1.400 59.408 58.000 0.013 0.000 1.214 193 F CB -0.029 38.961 39.000 -0.016 0.000 0.978 193 F HN 0.037 nan 8.300 nan 0.000 0.474 194 A N 0.049 122.763 122.820 -0.177 0.000 1.908 194 A HA -0.307 4.017 4.320 0.006 0.000 0.218 194 A C 2.092 179.535 177.584 -0.234 0.000 1.181 194 A CA 2.017 53.838 52.037 -0.360 0.000 0.627 194 A CB -1.067 17.705 19.000 -0.380 0.000 0.818 194 A HN 0.647 nan 8.150 nan 0.000 0.445 195 E N -0.703 119.435 120.200 -0.103 0.000 2.106 195 E HA -0.177 4.176 4.350 0.006 0.000 0.192 195 E C 2.043 178.640 176.600 -0.005 0.000 0.984 195 E CA 1.205 57.579 56.400 -0.043 0.000 0.806 195 E CB -0.211 29.533 29.700 0.073 0.000 0.750 195 E HN 0.655 nan 8.360 nan 0.000 0.458 196 M N 0.108 119.737 119.600 0.049 0.000 2.108 196 M HA -0.173 4.310 4.480 0.006 0.000 0.261 196 M C 2.311 178.622 176.300 0.018 0.000 1.066 196 M CA 1.159 56.513 55.300 0.090 0.000 1.107 196 M CB -0.073 32.653 32.600 0.209 0.000 1.356 196 M HN 0.117 nan 8.290 nan 0.000 0.406 197 V N 0.052 119.924 119.914 -0.071 0.000 2.307 197 V HA -0.213 3.910 4.120 0.006 0.000 0.245 197 V C 2.501 178.525 176.094 -0.118 0.000 1.045 197 V CA 2.334 64.559 62.300 -0.125 0.000 1.024 197 V CB -0.944 30.703 31.823 -0.294 0.000 0.651 197 V HN 0.634 nan 8.190 nan 0.000 0.449 198 T N -2.979 111.490 114.554 -0.142 0.000 3.057 198 T HA 0.063 4.416 4.350 0.006 0.000 0.254 198 T C 0.992 175.632 174.700 -0.100 0.000 1.094 198 T CA 0.218 62.237 62.100 -0.135 0.000 1.088 198 T CB -0.053 68.705 68.868 -0.183 0.000 0.934 198 T HN 0.516 nan 8.240 nan 0.000 0.497 199 R N 0.080 120.536 120.500 -0.074 0.000 3.656 199 R HA -0.107 4.237 4.340 0.006 0.000 0.297 199 R C -0.201 176.066 176.300 -0.055 0.000 1.166 199 R CA 0.447 56.519 56.100 -0.046 0.000 0.799 199 R CB -2.159 28.116 30.300 -0.042 0.000 1.285 199 R HN 0.444 nan 8.270 nan 0.000 0.477 200 R N -0.007 120.442 120.500 -0.085 0.000 2.548 200 R HA 0.550 4.893 4.340 0.006 0.000 0.280 200 R C -0.597 175.609 176.300 -0.157 0.000 1.061 200 R CA -0.043 55.986 56.100 -0.119 0.000 0.915 200 R CB 1.807 32.014 30.300 -0.155 0.000 1.210 200 R HN 0.205 nan 8.270 nan 0.000 0.442 201 A N 2.793 125.507 122.820 -0.177 0.000 2.555 201 A HA -0.026 4.298 4.320 0.006 0.000 0.233 201 A C 0.921 178.269 177.584 -0.394 0.000 1.060 201 A CA -0.069 51.822 52.037 -0.244 0.000 0.759 201 A CB 0.257 18.952 19.000 -0.508 0.000 0.995 201 A HN 0.705 nan 8.150 nan 0.000 0.506 202 L N 1.261 122.204 121.223 -0.465 0.000 2.049 202 L HA 0.235 4.578 4.340 0.006 0.000 0.203 202 L C 0.465 176.856 176.870 -0.798 0.000 1.074 202 L CA 1.701 56.083 54.840 -0.764 0.000 0.749 202 L CB -0.330 41.116 42.059 -1.022 0.000 0.907 202 L HN 0.617 nan 8.230 nan 0.000 0.439 203 F N 1.450 121.188 119.950 -0.352 0.000 2.550 203 F HA 0.375 4.905 4.527 0.005 0.000 0.348 203 F C -2.053 173.380 175.800 -0.613 0.000 1.219 203 F CA -1.654 56.131 58.000 -0.358 0.000 1.203 203 F CB 0.667 39.569 39.000 -0.163 0.000 1.436 203 F HN 0.021 nan 8.300 nan 0.000 0.541 204 P HA 0.123 nan 4.420 nan 0.000 0.225 204 P C 0.468 177.358 177.300 -0.683 0.000 1.813 204 P CA 0.221 62.243 63.100 -1.796 0.000 1.013 204 P CB 0.390 31.016 31.700 -1.789 0.000 1.961 205 G N 2.246 110.916 108.800 -0.217 0.000 2.442 205 G HA2 0.153 4.117 3.960 0.006 0.000 0.249 205 G HA3 0.153 4.117 3.960 0.006 0.000 0.249 205 G C 0.476 175.493 174.900 0.194 0.000 1.263 205 G CA -0.374 44.730 45.100 0.006 0.000 0.846 205 G HN 0.337 nan 8.290 nan 0.000 0.555 206 D N -1.112 119.346 120.400 0.096 0.000 2.462 206 D HA 0.146 4.789 4.640 0.006 0.000 0.221 206 D C 0.613 176.933 176.300 0.034 0.000 1.173 206 D CA 0.084 54.151 54.000 0.113 0.000 0.831 206 D CB 0.134 40.992 40.800 0.096 0.000 1.001 206 D HN 0.428 nan 8.370 nan 0.000 0.499 207 S N -1.754 113.942 115.700 -0.007 0.000 2.588 207 S HA 0.299 4.773 4.470 0.006 0.000 0.269 207 S C 0.537 175.086 174.600 -0.084 0.000 1.157 207 S CA -0.837 57.335 58.200 -0.047 0.000 0.824 207 S CB 1.780 64.936 63.200 -0.072 0.000 1.126 207 S HN -0.128 nan 8.310 nan 0.000 0.464 208 E N -0.158 119.982 120.200 -0.099 0.000 2.085 208 E HA -0.131 4.223 4.350 0.006 0.000 0.194 208 E C 1.505 177.962 176.600 -0.240 0.000 0.994 208 E CA 1.355 57.677 56.400 -0.130 0.000 0.801 208 E CB -0.237 29.401 29.700 -0.103 0.000 0.743 208 E HN 0.562 nan 8.360 nan 0.000 0.453 209 I N 1.521 121.907 120.570 -0.306 0.000 2.252 209 I HA -0.221 3.953 4.170 0.006 0.000 0.245 209 I C 1.934 177.687 176.117 -0.605 0.000 1.102 209 I CA 1.488 62.440 61.300 -0.580 0.000 1.385 209 I CB -0.132 37.512 38.000 -0.593 0.000 1.064 209 I HN -0.012 nan 8.210 nan 0.000 0.414 210 D N -0.759 119.445 120.400 -0.327 0.000 2.117 210 D HA -0.273 4.371 4.640 0.006 0.000 0.197 210 D C 2.153 178.336 176.300 -0.195 0.000 0.987 210 D CA 1.159 55.037 54.000 -0.203 0.000 0.829 210 D CB -0.046 40.689 40.800 -0.109 0.000 0.961 210 D HN 0.280 nan 8.370 nan 0.000 0.460 211 Q N -0.288 119.402 119.800 -0.184 0.000 2.050 211 Q HA -0.099 4.245 4.340 0.006 0.000 0.202 211 Q C 1.991 177.821 176.000 -0.282 0.000 0.980 211 Q CA 1.141 56.848 55.803 -0.160 0.000 0.840 211 Q CB -0.613 28.066 28.738 -0.097 0.000 0.898 211 Q HN 0.388 nan 8.270 nan 0.000 0.424 212 L N -0.540 120.450 121.223 -0.388 0.000 2.017 212 L HA -0.038 4.305 4.340 0.006 0.000 0.208 212 L C 2.053 178.469 176.870 -0.757 0.000 1.073 212 L CA 1.712 56.176 54.840 -0.627 0.000 0.745 212 L CB -0.615 41.010 42.059 -0.724 0.000 0.894 212 L HN 0.380 nan 8.230 nan 0.000 0.432 213 F N -0.943 118.580 119.950 -0.712 0.000 2.234 213 F HA -0.203 4.327 4.527 0.006 0.000 0.299 213 F C 2.566 178.025 175.800 -0.568 0.000 1.087 213 F CA 0.297 57.945 58.000 -0.587 0.000 1.340 213 F CB -0.165 38.663 39.000 -0.287 0.000 1.031 213 F HN 0.073 nan 8.300 nan 0.000 0.500 214 R N 0.674 121.017 120.500 -0.261 0.000 2.073 214 R HA -0.150 4.194 4.340 0.006 0.000 0.234 214 R C 2.125 178.247 176.300 -0.295 0.000 1.134 214 R CA 1.439 57.401 56.100 -0.230 0.000 0.952 214 R CB -0.438 29.789 30.300 -0.122 0.000 0.850 214 R HN 0.291 nan 8.270 nan 0.000 0.433 215 I N 0.060 120.316 120.570 -0.523 0.000 2.127 215 I HA -0.328 3.845 4.170 0.006 0.000 0.241 215 I C 2.082 178.246 176.117 0.078 0.000 1.075 215 I CA 1.691 62.624 61.300 -0.611 0.000 1.334 215 I CB -0.413 37.373 38.000 -0.356 0.000 1.040 215 I HN 0.156 nan 8.210 nan 0.000 0.405 216 F N 0.502 120.446 119.950 -0.009 0.000 2.171 216 F HA -0.203 4.328 4.527 0.006 0.000 0.300 216 F C 2.814 178.617 175.800 0.004 0.000 1.090 216 F CA 0.608 58.693 58.000 0.143 0.000 1.293 216 F CB -0.380 38.752 39.000 0.219 0.000 1.013 216 F HN -0.019 nan 8.300 nan 0.000 0.486 217 R N -0.192 120.196 120.500 -0.187 0.000 2.120 217 R HA -0.099 4.245 4.340 0.006 0.000 0.234 217 R C 2.000 178.245 176.300 -0.093 0.000 1.123 217 R CA 1.737 57.559 56.100 -0.462 0.000 0.975 217 R CB -0.404 29.430 30.300 -0.776 0.000 0.866 217 R HN 0.204 nan 8.270 nan 0.000 0.446 218 T N 0.434 115.015 114.554 0.045 0.000 2.953 218 T HA 0.103 4.456 4.350 0.006 0.000 0.247 218 T C 1.531 176.333 174.700 0.170 0.000 1.029 218 T CA 0.592 62.759 62.100 0.112 0.000 1.144 218 T CB 0.181 69.204 68.868 0.259 0.000 0.870 218 T HN 0.092 nan 8.240 nan 0.000 0.446 219 L N 0.776 122.163 121.223 0.272 0.000 2.607 219 L HA 0.389 4.733 4.340 0.006 0.000 0.228 219 L C 1.014 178.166 176.870 0.469 0.000 1.123 219 L CA -0.315 54.739 54.840 0.356 0.000 0.890 219 L CB -0.431 41.799 42.059 0.285 0.000 1.103 219 L HN 0.426 nan 8.230 nan 0.000 0.468 220 G N 0.269 109.305 108.800 0.392 0.000 2.895 220 G HA2 -0.190 3.774 3.960 0.006 0.000 0.686 220 G HA3 -0.190 3.774 3.960 0.006 0.000 0.686 220 G C -0.228 174.805 174.900 0.221 0.000 1.108 220 G CA -0.889 44.403 45.100 0.319 0.000 0.761 220 G HN -0.048 nan 8.290 nan 0.000 0.611 221 T N 5.346 119.945 114.554 0.075 0.000 2.829 221 T HA 0.419 4.773 4.350 0.006 0.000 0.293 221 T C -1.224 173.208 174.700 -0.447 0.000 0.970 221 T CA 0.349 62.202 62.100 -0.413 0.000 1.168 221 T CB 0.910 69.640 68.868 -0.231 0.000 0.911 221 T HN 0.629 nan 8.240 nan 0.000 0.535 222 P HA 0.239 nan 4.420 nan 0.000 0.271 222 P C -0.826 176.324 177.300 -0.251 0.000 1.218 222 P CA -0.308 62.430 63.100 -0.604 0.000 0.780 222 P CB 0.740 31.979 31.700 -0.769 0.000 0.901 223 D N -0.175 120.153 120.400 -0.120 0.000 2.732 223 D HA 0.181 4.824 4.640 0.006 0.000 0.292 223 D C 0.778 177.032 176.300 -0.076 0.000 1.135 223 D CA -0.594 53.348 54.000 -0.096 0.000 1.071 223 D CB 0.164 40.934 40.800 -0.051 0.000 1.457 223 D HN 0.121 nan 8.370 nan 0.000 0.547 224 E N -0.491 119.653 120.200 -0.093 0.000 2.268 224 E HA -0.033 4.320 4.350 0.006 0.000 0.195 224 E C 1.959 178.562 176.600 0.006 0.000 0.995 224 E CA 0.486 56.846 56.400 -0.068 0.000 0.836 224 E CB -0.029 29.617 29.700 -0.090 0.000 0.763 224 E HN 0.328 nan 8.360 nan 0.000 0.491 225 V N 0.708 120.632 119.914 0.016 0.000 2.270 225 V HA -0.156 3.968 4.120 0.006 0.000 0.245 225 V C 2.373 178.512 176.094 0.074 0.000 1.043 225 V CA 1.436 63.758 62.300 0.037 0.000 1.014 225 V CB -0.388 31.453 31.823 0.030 0.000 0.645 225 V HN 0.116 nan 8.190 nan 0.000 0.447 226 V N -1.637 118.340 119.914 0.106 0.000 3.129 226 V HA -0.002 4.121 4.120 0.006 0.000 0.259 226 V C 0.314 176.557 176.094 0.248 0.000 1.116 226 V CA 0.826 63.220 62.300 0.157 0.000 1.127 226 V CB 0.308 32.256 31.823 0.208 0.000 0.742 226 V HN 0.739 nan 8.190 nan 0.000 0.474 227 W N 1.758 123.061 121.300 0.006 0.000 2.183 227 W HA 0.448 5.111 4.660 0.005 0.000 0.289 227 W C -3.218 173.284 176.519 -0.028 0.000 1.029 227 W CA -3.117 54.237 57.345 0.015 0.000 1.264 227 W CB 0.585 30.057 29.460 0.021 0.000 1.232 227 W HN 0.094 nan 8.180 nan 0.000 0.311 228 P HA 0.224 nan 4.420 nan 0.000 0.260 228 P C 0.870 178.183 177.300 0.022 0.000 1.185 228 P CA 2.730 65.886 63.100 0.095 0.000 0.763 228 P CB 0.674 32.438 31.700 0.106 0.000 0.776 229 G N 2.051 110.766 108.800 -0.142 0.000 2.213 229 G HA2 -0.302 3.662 3.960 0.006 0.000 0.226 229 G HA3 -0.302 3.662 3.960 0.006 0.000 0.226 229 G C 1.064 175.692 174.900 -0.454 0.000 0.992 229 G CA 0.112 45.087 45.100 -0.208 0.000 0.632 229 G HN 0.474 nan 8.290 nan 0.000 0.511 230 V N 2.046 121.516 119.914 -0.740 0.000 2.282 230 V HA -0.196 3.928 4.120 0.006 0.000 0.249 230 V C 3.136 178.690 176.094 -0.901 0.000 1.057 230 V CA 4.204 65.862 62.300 -1.069 0.000 1.032 230 V CB -0.639 30.506 31.823 -1.131 0.000 0.645 230 V HN 1.146 nan 8.190 nan 0.000 0.447 231 T N -2.135 111.856 114.554 -0.938 0.000 3.051 231 T HA -0.095 4.258 4.350 0.006 0.000 0.269 231 T C 1.443 175.767 174.700 -0.627 0.000 1.127 231 T CA 1.294 62.615 62.100 -1.298 0.000 1.107 231 T CB -0.408 67.966 68.868 -0.823 0.000 0.898 231 T HN 0.716 nan 8.240 nan 0.000 0.517 232 S N 0.280 115.744 115.700 -0.392 0.000 2.602 232 S HA 0.406 4.879 4.470 0.006 0.000 0.240 232 S C 0.558 175.077 174.600 -0.135 0.000 0.992 232 S CA -0.916 57.170 58.200 -0.191 0.000 0.971 232 S CB -0.568 62.543 63.200 -0.148 0.000 0.855 232 S HN 0.397 nan 8.310 nan 0.000 0.481 233 M N 1.617 121.117 119.600 -0.167 0.000 2.245 233 M HA 0.228 4.711 4.480 0.006 0.000 0.330 233 M C -1.624 174.689 176.300 0.022 0.000 1.098 233 M CA -1.527 53.734 55.300 -0.065 0.000 1.172 233 M CB -0.133 32.422 32.600 -0.076 0.000 1.467 233 M HN -0.022 nan 8.290 nan 0.000 0.454 234 P HA -0.152 nan 4.420 nan 0.000 0.215 234 P C 0.146 177.482 177.300 0.059 0.000 1.153 234 P CA 1.410 64.534 63.100 0.041 0.000 0.853 234 P CB 0.201 31.923 31.700 0.037 0.000 0.788 235 D N -3.010 117.449 120.400 0.098 0.000 2.463 235 D HA 0.054 4.697 4.640 0.006 0.000 0.224 235 D C 0.014 176.420 176.300 0.177 0.000 1.174 235 D CA -0.265 53.806 54.000 0.118 0.000 0.829 235 D CB -0.401 40.475 40.800 0.127 0.000 0.993 235 D HN 0.227 nan 8.370 nan 0.000 0.497 236 Y N 1.881 122.179 120.300 -0.002 0.000 2.304 236 Y HA 0.222 4.776 4.550 0.006 0.000 0.327 236 Y C -0.097 175.540 175.900 -0.438 0.000 1.209 236 Y CA -0.069 57.961 58.100 -0.116 0.000 1.299 236 Y CB 0.666 39.054 38.460 -0.118 0.000 1.249 236 Y HN -0.370 nan 8.280 nan 0.000 0.519 237 K N 6.863 126.175 120.400 -1.813 0.000 2.443 237 K HA 0.255 4.578 4.320 0.006 0.000 0.252 237 K C -2.441 173.358 176.600 -1.335 0.000 0.933 237 K CA -1.845 53.743 56.287 -1.165 0.000 0.792 237 K CB 1.850 33.824 32.500 -0.876 0.000 1.185 237 K HN 0.397 nan 8.250 nan 0.000 0.425 238 P HA -0.192 nan 4.420 nan 0.000 0.218 238 P C 1.071 178.218 177.300 -0.256 0.000 1.146 238 P CA 1.322 64.279 63.100 -0.238 0.000 0.813 238 P CB 0.278 31.930 31.700 -0.080 0.000 0.778 239 S N -2.501 113.035 115.700 -0.274 0.000 2.555 239 S HA -0.040 4.433 4.470 0.006 0.000 0.230 239 S C 0.610 175.181 174.600 -0.050 0.000 0.978 239 S CA -0.017 58.103 58.200 -0.135 0.000 0.934 239 S CB -1.180 61.974 63.200 -0.075 0.000 0.766 239 S HN -0.125 nan 8.310 nan 0.000 0.533 240 F N 3.576 123.433 119.950 -0.155 0.000 2.607 240 F HA 0.334 4.864 4.527 0.006 0.000 0.374 240 F C -1.947 173.664 175.800 -0.315 0.000 1.104 240 F CA -2.701 55.226 58.000 -0.122 0.000 1.296 240 F CB -0.872 38.124 39.000 -0.007 0.000 1.085 240 F HN 0.049 nan 8.300 nan 0.000 0.584 241 P HA 0.056 nan 4.420 nan 0.000 0.268 241 P C -0.915 175.990 177.300 -0.657 0.000 1.208 241 P CA -0.131 62.509 63.100 -0.767 0.000 0.777 241 P CB 0.447 31.219 31.700 -1.547 0.000 0.875 242 K N 2.207 122.289 120.400 -0.531 0.000 2.354 242 K HA 0.241 4.564 4.320 0.006 0.000 0.257 242 K C -0.676 175.766 176.600 -0.263 0.000 1.062 242 K CA -0.291 55.833 56.287 -0.271 0.000 0.971 242 K CB 0.709 33.114 32.500 -0.157 0.000 1.305 242 K HN 0.484 nan 8.250 nan 0.000 0.449 243 W N 1.310 122.593 121.300 -0.029 0.000 2.449 243 W HA 0.413 5.077 4.660 0.006 0.000 0.331 243 W C 0.398 176.935 176.519 0.030 0.000 1.119 243 W CA -1.058 56.291 57.345 0.006 0.000 1.240 243 W CB 1.342 30.820 29.460 0.030 0.000 1.251 243 W HN 0.470 nan 8.180 nan 0.000 0.576 244 A N 3.081 126.071 122.820 0.285 0.000 2.351 244 A HA 0.418 4.741 4.320 0.006 0.000 0.257 244 A C 0.216 177.924 177.584 0.206 0.000 1.087 244 A CA -0.498 51.654 52.037 0.191 0.000 0.798 244 A CB 0.385 19.468 19.000 0.139 0.000 1.033 244 A HN 0.692 nan 8.150 nan 0.000 0.488 245 R N 0.911 121.524 120.500 0.187 0.000 2.490 245 R HA 0.220 4.564 4.340 0.006 0.000 0.280 245 R C -0.542 175.854 176.300 0.161 0.000 1.077 245 R CA -0.317 55.906 56.100 0.206 0.000 1.065 245 R CB 0.400 30.840 30.300 0.233 0.000 1.003 245 R HN 0.754 nan 8.270 nan 0.000 0.470 246 Q N 1.932 121.817 119.800 0.142 0.000 2.227 246 Q HA 0.180 4.523 4.340 0.006 0.000 0.245 246 Q C -0.838 175.238 176.000 0.126 0.000 0.926 246 Q CA -0.486 55.371 55.803 0.090 0.000 0.895 246 Q CB 1.269 30.019 28.738 0.020 0.000 1.230 246 Q HN 0.585 nan 8.270 nan 0.000 0.450 247 D N 0.830 121.292 120.400 0.103 0.000 2.382 247 D HA 0.049 4.692 4.640 0.006 0.000 0.245 247 D C 0.643 177.033 176.300 0.151 0.000 1.120 247 D CA 0.088 54.182 54.000 0.157 0.000 0.890 247 D CB 0.492 41.349 40.800 0.095 0.000 1.201 247 D HN 0.436 nan 8.370 nan 0.000 0.433 248 F N 0.676 120.608 119.950 -0.031 0.000 2.365 248 F HA -0.196 4.334 4.527 0.006 0.000 0.300 248 F C 2.614 178.362 175.800 -0.086 0.000 1.090 248 F CA 0.690 58.648 58.000 -0.071 0.000 1.408 248 F CB 0.139 39.089 39.000 -0.083 0.000 1.060 248 F HN 0.328 nan 8.300 nan 0.000 0.534 249 S N -0.111 115.650 115.700 0.103 0.000 2.419 249 S HA -0.248 4.226 4.470 0.006 0.000 0.233 249 S C 1.946 176.526 174.600 -0.032 0.000 1.016 249 S CA 1.174 59.387 58.200 0.022 0.000 0.974 249 S CB -0.400 62.817 63.200 0.029 0.000 0.786 249 S HN 0.438 nan 8.310 nan 0.000 0.492 250 K N 0.530 120.903 120.400 -0.045 0.000 2.262 250 K HA 0.137 4.460 4.320 0.006 0.000 0.200 250 K C 1.776 178.289 176.600 -0.144 0.000 1.049 250 K CA 0.802 57.043 56.287 -0.077 0.000 0.979 250 K CB 0.005 32.469 32.500 -0.060 0.000 0.773 250 K HN 0.356 nan 8.250 nan 0.000 0.474 251 V N 0.930 120.713 119.914 -0.218 0.000 2.488 251 V HA -0.110 4.014 4.120 0.006 0.000 0.246 251 V C 1.480 177.377 176.094 -0.327 0.000 1.046 251 V CA 1.349 63.448 62.300 -0.336 0.000 1.053 251 V CB 0.589 32.073 31.823 -0.566 0.000 0.679 251 V HN 0.305 nan 8.190 nan 0.000 0.458 252 V N -3.930 115.816 119.914 -0.281 0.000 2.771 252 V HA 0.423 4.547 4.120 0.006 0.000 0.355 252 V C -1.316 174.670 176.094 -0.180 0.000 1.289 252 V CA -1.382 60.763 62.300 -0.258 0.000 1.231 252 V CB 0.145 31.770 31.823 -0.330 0.000 1.396 252 V HN 0.260 nan 8.190 nan 0.000 0.628 253 P HA -0.291 nan 4.420 nan 0.000 0.231 253 P C -1.206 176.047 177.300 -0.078 0.000 0.982 253 P CA 3.312 66.357 63.100 -0.092 0.000 1.072 253 P CB -1.765 29.887 31.700 -0.081 0.000 0.706 254 P HA -0.095 nan 4.420 nan 0.000 0.216 254 P C 0.890 178.155 177.300 -0.058 0.000 1.150 254 P CA 0.718 63.778 63.100 -0.067 0.000 0.843 254 P CB -0.408 31.249 31.700 -0.072 0.000 0.787 255 L N 1.549 122.715 121.223 -0.095 0.000 2.455 255 L HA 0.061 4.404 4.340 0.006 0.000 0.272 255 L C 0.531 177.375 176.870 -0.042 0.000 1.174 255 L CA -0.310 54.473 54.840 -0.095 0.000 0.869 255 L CB -0.342 41.581 42.059 -0.226 0.000 1.130 255 L HN -0.052 nan 8.230 nan 0.000 0.474 256 D N 1.845 122.257 120.400 0.020 0.000 2.384 256 D HA 0.009 4.652 4.640 0.006 0.000 0.244 256 D C 0.828 177.142 176.300 0.023 0.000 1.251 256 D CA -0.164 53.863 54.000 0.044 0.000 0.961 256 D CB 0.429 41.288 40.800 0.100 0.000 1.116 256 D HN 0.586 nan 8.370 nan 0.000 0.484 257 E N -0.419 119.805 120.200 0.040 0.000 2.110 257 E HA -0.205 4.149 4.350 0.006 0.000 0.193 257 E C 1.097 177.726 176.600 0.047 0.000 0.988 257 E CA 1.507 57.924 56.400 0.029 0.000 0.804 257 E CB -0.360 29.360 29.700 0.033 0.000 0.745 257 E HN 0.474 nan 8.360 nan 0.000 0.458 258 D N -0.450 120.024 120.400 0.123 0.000 2.117 258 D HA -0.098 4.545 4.640 0.006 0.000 0.197 258 D C 1.832 178.115 176.300 -0.029 0.000 0.987 258 D CA 1.483 55.629 54.000 0.243 0.000 0.829 258 D CB -0.682 40.360 40.800 0.404 0.000 0.961 258 D HN 0.386 nan 8.370 nan 0.000 0.460 259 G N 1.053 109.686 108.800 -0.277 0.000 2.459 259 G HA2 -0.293 3.670 3.960 0.006 0.000 0.217 259 G HA3 -0.293 3.670 3.960 0.006 0.000 0.217 259 G C 1.704 176.365 174.900 -0.399 0.000 1.183 259 G CA 0.570 45.138 45.100 -0.886 0.000 0.776 259 G HN 0.253 nan 8.290 nan 0.000 0.552 260 R N 0.313 120.693 120.500 -0.202 0.000 2.092 260 R HA -0.002 4.342 4.340 0.006 0.000 0.231 260 R C 2.906 179.111 176.300 -0.158 0.000 1.119 260 R CA 1.242 57.286 56.100 -0.093 0.000 0.970 260 R CB -0.462 29.838 30.300 0.001 0.000 0.864 260 R HN 0.433 nan 8.270 nan 0.000 0.440 261 S N 1.334 116.963 115.700 -0.118 0.000 2.348 261 S HA -0.147 4.326 4.470 0.006 0.000 0.221 261 S C 1.966 176.494 174.600 -0.119 0.000 1.033 261 S CA 1.140 59.307 58.200 -0.056 0.000 1.010 261 S CB -0.209 63.087 63.200 0.160 0.000 0.891 261 S HN 0.246 nan 8.310 nan 0.000 0.442 262 L N 1.352 122.362 121.223 -0.354 0.000 2.012 262 L HA 0.050 4.393 4.340 0.006 0.000 0.210 262 L C 2.262 178.976 176.870 -0.259 0.000 1.073 262 L CA 1.946 56.434 54.840 -0.587 0.000 0.748 262 L CB -1.096 40.356 42.059 -1.012 0.000 0.891 262 L HN 0.503 nan 8.230 nan 0.000 0.431 263 L N -0.603 120.541 121.223 -0.132 0.000 2.131 263 L HA -0.146 4.197 4.340 0.006 0.000 0.210 263 L C 2.656 179.484 176.870 -0.070 0.000 1.092 263 L CA 2.018 56.866 54.840 0.014 0.000 0.759 263 L CB -0.766 41.335 42.059 0.070 0.000 0.903 263 L HN 0.589 nan 8.230 nan 0.000 0.435 264 S N -1.827 113.698 115.700 -0.290 0.000 2.428 264 S HA -0.189 4.284 4.470 0.006 0.000 0.230 264 S C 1.843 176.073 174.600 -0.618 0.000 1.014 264 S CA 0.881 58.737 58.200 -0.573 0.000 0.957 264 S CB -0.556 62.038 63.200 -1.010 0.000 0.784 264 S HN 0.655 nan 8.310 nan 0.000 0.499 265 Q N 0.161 119.663 119.800 -0.496 0.000 2.297 265 Q HA 0.196 4.539 4.340 0.006 0.000 0.204 265 Q C 2.033 177.837 176.000 -0.326 0.000 0.962 265 Q CA 0.985 56.442 55.803 -0.576 0.000 0.879 265 Q CB -0.277 28.379 28.738 -0.136 0.000 0.947 265 Q HN 0.619 nan 8.270 nan 0.000 0.462 266 M N -0.218 119.262 119.600 -0.200 0.000 2.447 266 M HA -0.021 4.462 4.480 0.006 0.000 0.264 266 M C 1.033 177.275 176.300 -0.098 0.000 1.095 266 M CA 0.922 56.176 55.300 -0.076 0.000 1.125 266 M CB 0.433 33.003 32.600 -0.050 0.000 1.389 266 M HN 0.129 nan 8.290 nan 0.000 0.459 267 L N -1.048 120.049 121.223 -0.210 0.000 2.791 267 L HA 0.185 4.529 4.340 0.006 0.000 0.239 267 L C -0.123 176.747 176.870 -0.001 0.000 1.203 267 L CA -0.372 54.300 54.840 -0.280 0.000 1.002 267 L CB -0.707 41.119 42.059 -0.388 0.000 1.295 267 L HN 0.204 nan 8.230 nan 0.000 0.504 268 H N -1.367 117.750 119.070 0.079 0.000 2.928 268 H HA -0.050 4.509 4.556 0.006 0.000 0.338 268 H C 0.577 175.937 175.328 0.054 0.000 1.047 268 H CA 0.088 56.172 56.048 0.060 0.000 1.435 268 H CB 0.933 30.713 29.762 0.030 0.000 1.428 268 H HN 0.079 nan 8.280 nan 0.000 0.590 269 Y N 0.676 121.074 120.300 0.163 0.000 2.114 269 Y HA -0.213 4.340 4.550 0.005 0.000 0.284 269 Y C 1.515 176.816 175.900 -0.998 0.000 1.143 269 Y CA 1.104 59.063 58.100 -0.235 0.000 1.135 269 Y CB 0.196 38.667 38.460 0.019 0.000 0.980 269 Y HN 0.645 nan 8.280 nan 0.000 0.499 270 D N 0.354 120.389 120.400 -0.609 0.000 2.343 270 D HA 0.021 4.665 4.640 0.006 0.000 0.255 270 D C -2.000 174.070 176.300 -0.383 0.000 1.187 270 D CA -2.088 51.391 54.000 -0.869 0.000 0.875 270 D CB 1.331 41.958 40.800 -0.288 0.000 1.136 270 D HN 0.004 nan 8.370 nan 0.000 0.469 271 P HA -0.074 nan 4.420 nan 0.000 0.218 271 P C 0.517 177.824 177.300 0.012 0.000 1.149 271 P CA 1.050 64.107 63.100 -0.070 0.000 0.817 271 P CB 0.246 31.961 31.700 0.025 0.000 0.785 272 N N -0.763 117.948 118.700 0.018 0.000 2.396 272 N HA -0.091 4.653 4.740 0.006 0.000 0.180 272 N C 1.422 176.952 175.510 0.034 0.000 1.028 272 N CA 0.752 53.828 53.050 0.042 0.000 0.893 272 N CB -0.214 38.308 38.487 0.058 0.000 0.967 272 N HN -0.000 nan 8.380 nan 0.000 0.440 273 K N 0.690 121.093 120.400 0.005 0.000 2.314 273 K HA 0.062 4.386 4.320 0.006 0.000 0.198 273 K C 0.504 177.190 176.600 0.143 0.000 1.045 273 K CA 0.101 56.391 56.287 0.005 0.000 0.988 273 K CB -0.057 32.344 32.500 -0.164 0.000 0.783 273 K HN 0.186 nan 8.250 nan 0.000 0.484 274 R N 1.543 122.139 120.500 0.161 0.000 2.585 274 R HA 0.045 4.388 4.340 0.006 0.000 0.275 274 R C 0.113 176.520 176.300 0.179 0.000 1.018 274 R CA -0.043 56.190 56.100 0.220 0.000 1.072 274 R CB 0.078 30.484 30.300 0.177 0.000 0.953 274 R HN 0.075 nan 8.270 nan 0.000 0.419 275 I N 3.498 124.166 120.570 0.164 0.000 2.752 275 I HA -0.087 4.087 4.170 0.006 0.000 0.287 275 I C 0.320 176.518 176.117 0.135 0.000 1.188 275 I CA 0.500 61.885 61.300 0.141 0.000 1.427 275 I CB 0.739 38.813 38.000 0.123 0.000 1.365 275 I HN 0.851 nan 8.210 nan 0.000 0.585 276 S N 5.840 121.618 115.700 0.131 0.000 2.614 276 S HA 0.356 4.829 4.470 0.006 0.000 0.265 276 S C 1.092 175.778 174.600 0.143 0.000 1.303 276 S CA -0.183 58.100 58.200 0.138 0.000 1.000 276 S CB 1.628 64.898 63.200 0.116 0.000 0.935 276 S HN 0.823 nan 8.310 nan 0.000 0.551 277 A N 2.026 124.945 122.820 0.165 0.000 1.902 277 A HA -0.089 4.234 4.320 0.006 0.000 0.217 277 A C 2.160 179.777 177.584 0.054 0.000 1.181 277 A CA 1.571 53.665 52.037 0.095 0.000 0.623 277 A CB -0.830 18.195 19.000 0.042 0.000 0.818 277 A HN 0.926 nan 8.150 nan 0.000 0.443 278 K N -0.336 120.100 120.400 0.062 0.000 2.097 278 K HA 0.024 4.348 4.320 0.006 0.000 0.205 278 K C 2.236 178.887 176.600 0.086 0.000 1.050 278 K CA 1.040 57.356 56.287 0.048 0.000 0.938 278 K CB -0.279 32.248 32.500 0.045 0.000 0.718 278 K HN 0.426 nan 8.250 nan 0.000 0.442 279 A N 1.542 124.426 122.820 0.107 0.000 1.968 279 A HA -0.002 4.321 4.320 0.006 0.000 0.217 279 A C 2.361 180.059 177.584 0.190 0.000 1.169 279 A CA 1.460 53.576 52.037 0.132 0.000 0.638 279 A CB -0.520 18.555 19.000 0.125 0.000 0.812 279 A HN 0.298 nan 8.150 nan 0.000 0.446 280 A N -0.087 122.847 122.820 0.190 0.000 1.972 280 A HA -0.028 4.296 4.320 0.006 0.000 0.219 280 A C 2.040 179.865 177.584 0.402 0.000 1.169 280 A CA 1.375 53.576 52.037 0.273 0.000 0.635 280 A CB -0.572 18.548 19.000 0.199 0.000 0.810 280 A HN 0.473 nan 8.150 nan 0.000 0.446 281 L N -1.078 120.278 121.223 0.221 0.000 2.275 281 L HA -0.123 4.221 4.340 0.006 0.000 0.215 281 L C 2.558 179.647 176.870 0.365 0.000 1.119 281 L CA 0.819 55.771 54.840 0.187 0.000 0.790 281 L CB -0.253 41.794 42.059 -0.020 0.000 0.919 281 L HN 0.422 nan 8.230 nan 0.000 0.443 282 A N -2.367 120.635 122.820 0.303 0.000 2.275 282 A HA -0.015 4.308 4.320 0.006 0.000 0.212 282 A C 0.822 178.583 177.584 0.295 0.000 1.201 282 A CA -0.214 51.979 52.037 0.259 0.000 0.843 282 A CB -0.579 18.517 19.000 0.161 0.000 0.873 282 A HN 0.280 nan 8.150 nan 0.000 0.492 283 H N 0.757 120.015 119.070 0.314 0.000 2.815 283 H HA 0.084 4.644 4.556 0.006 0.000 0.350 283 H C -1.723 173.713 175.328 0.180 0.000 1.080 283 H CA -1.038 55.140 56.048 0.216 0.000 1.433 283 H CB 1.189 31.063 29.762 0.187 0.000 1.432 283 H HN 0.024 nan 8.280 nan 0.000 0.592 284 P HA -0.177 nan 4.420 nan 0.000 0.218 284 P C 1.513 178.933 177.300 0.200 0.000 1.146 284 P CA 1.030 64.169 63.100 0.065 0.000 0.813 284 P CB -0.239 31.425 31.700 -0.060 0.000 0.778 285 F N -0.608 119.484 119.950 0.236 0.000 2.141 285 F HA -0.252 4.278 4.527 0.005 0.000 0.300 285 F C 1.395 177.011 175.800 -0.306 0.000 1.079 285 F CA 1.349 59.255 58.000 -0.156 0.000 1.264 285 F CB -0.347 38.343 39.000 -0.516 0.000 1.011 285 F HN -0.175 nan 8.300 nan 0.000 0.487 286 F N 0.180 120.146 119.950 0.027 0.000 2.797 286 F HA 0.036 4.566 4.527 0.005 0.000 0.302 286 F C 2.041 177.695 175.800 -0.242 0.000 1.130 286 F CA 0.210 58.083 58.000 -0.212 0.000 1.387 286 F CB -1.085 37.876 39.000 -0.065 0.000 1.107 286 F HN 0.030 nan 8.300 nan 0.000 0.577 287 Q N 1.587 121.383 119.800 -0.006 0.000 2.077 287 Q HA -0.226 4.118 4.340 0.006 0.000 0.206 287 Q C 1.265 177.214 176.000 -0.085 0.000 0.989 287 Q CA 2.270 58.057 55.803 -0.027 0.000 0.853 287 Q CB -0.385 28.344 28.738 -0.015 0.000 0.907 287 Q HN 0.441 nan 8.270 nan 0.000 0.418 288 D N -1.038 119.287 120.400 -0.126 0.000 2.395 288 D HA 0.052 4.695 4.640 0.006 0.000 0.226 288 D C 0.016 176.214 176.300 -0.169 0.000 1.146 288 D CA -0.300 53.623 54.000 -0.128 0.000 0.830 288 D CB -0.502 40.230 40.800 -0.113 0.000 0.958 288 D HN 0.113 nan 8.370 nan 0.000 0.501 289 V N 1.209 120.988 119.914 -0.225 0.000 2.872 289 V HA 0.341 4.464 4.120 0.006 0.000 0.307 289 V C 0.423 176.386 176.094 -0.218 0.000 1.072 289 V CA 0.856 62.993 62.300 -0.272 0.000 1.148 289 V CB 0.828 32.342 31.823 -0.516 0.000 0.954 289 V HN 0.632 nan 8.190 nan 0.000 0.490 290 T N 3.232 117.695 114.554 -0.152 0.000 2.716 290 T HA 0.490 4.843 4.350 0.006 0.000 0.286 290 T C -0.686 173.977 174.700 -0.062 0.000 1.052 290 T CA -0.887 61.156 62.100 -0.096 0.000 1.024 290 T CB 1.644 70.469 68.868 -0.072 0.000 1.349 290 T HN 0.662 nan 8.240 nan 0.000 0.525 291 K N 1.918 122.298 120.400 -0.034 0.000 2.592 291 K HA 0.462 4.785 4.320 0.006 0.000 0.212 291 K C -2.712 173.875 176.600 -0.022 0.000 1.013 291 K CA -1.684 54.595 56.287 -0.013 0.000 1.034 291 K CB 0.578 33.087 32.500 0.015 0.000 1.292 291 K HN 0.418 nan 8.250 nan 0.000 0.521 292 P HA 0.050 nan 4.420 nan 0.000 0.276 292 P C -0.802 176.483 177.300 -0.025 0.000 1.252 292 P CA -0.779 62.302 63.100 -0.033 0.000 0.802 292 P CB 0.930 32.604 31.700 -0.043 0.000 1.035 293 V N 0.161 120.076 119.914 0.001 0.000 2.439 293 V HA 0.544 4.667 4.120 0.006 0.000 0.282 293 V C -2.314 173.809 176.094 0.048 0.000 1.039 293 V CA -1.972 60.338 62.300 0.017 0.000 0.913 293 V CB 0.641 32.477 31.823 0.022 0.000 0.983 293 V HN 0.468 nan 8.190 nan 0.000 0.460 294 P HA 0.228 nan 4.420 nan 0.000 0.274 294 P C -0.749 176.667 177.300 0.193 0.000 1.237 294 P CA -0.038 63.154 63.100 0.154 0.000 0.793 294 P CB 0.380 32.044 31.700 -0.060 0.000 0.977 295 H N 2.499 121.722 119.070 0.254 0.000 2.911 295 H HA 0.319 4.878 4.556 0.005 0.000 0.273 295 H C -1.193 174.303 175.328 0.280 0.000 1.157 295 H CA -0.390 55.769 56.048 0.185 0.000 1.402 295 H CB -0.196 29.641 29.762 0.125 0.000 1.463 295 H HN 0.291 nan 8.280 nan 0.000 0.475 296 L N 5.191 126.406 121.223 -0.013 0.000 2.353 296 L HA 0.354 4.698 4.340 0.006 0.000 0.270 296 L C 0.210 177.079 176.870 -0.001 0.000 1.003 296 L CA -0.495 54.328 54.840 -0.029 0.000 0.862 296 L CB 1.388 43.420 42.059 -0.045 0.000 1.221 296 L HN 0.556 nan 8.230 nan 0.000 0.430 297 R N 3.471 123.979 120.500 0.014 0.000 2.308 297 R HA 0.625 4.968 4.340 0.006 0.000 0.305 297 R C -0.790 175.529 176.300 0.032 0.000 1.053 297 R CA -0.212 55.908 56.100 0.033 0.000 0.957 297 R CB 0.905 31.237 30.300 0.053 0.000 1.022 297 R HN 0.529 nan 8.270 nan 0.000 0.461 298 L N 0.000 121.236 121.223 0.022 0.000 2.949 298 L HA 0.000 4.343 4.340 0.006 0.000 0.249 298 L CA 0.000 54.862 54.840 0.036 0.000 0.813 298 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502