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 2x1n_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLDTE TEGVPSTAIR 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 KPVPHL 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 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.453 32.600 -0.246 0.000 1.302 2 E N 1.264 121.451 120.200 -0.021 0.000 2.160 2 E HA -0.050 4.300 4.350 0.000 0.000 0.195 2 E C 1.162 177.713 176.600 -0.082 0.000 0.991 2 E CA 1.417 57.789 56.400 -0.046 0.000 0.810 2 E CB -0.244 29.427 29.700 -0.048 0.000 0.742 2 E HN 0.441 nan 8.360 nan 0.000 0.466 3 N N -0.239 118.367 118.700 -0.156 0.000 2.398 3 N HA 0.056 4.796 4.740 0.000 0.000 0.188 3 N C -0.701 174.525 175.510 -0.474 0.000 1.122 3 N CA 0.288 53.149 53.050 -0.315 0.000 0.866 3 N CB 0.256 38.501 38.487 -0.404 0.000 0.970 3 N HN 0.074 nan 8.380 nan 0.000 0.462 4 F N 0.639 120.533 119.950 -0.093 0.000 2.443 4 F HA 0.354 4.881 4.527 0.001 0.000 0.335 4 F C 0.534 176.282 175.800 -0.088 0.000 1.104 4 F CA -1.040 56.905 58.000 -0.091 0.000 1.013 4 F CB 1.548 40.480 39.000 -0.114 0.000 1.136 4 F HN -0.251 nan 8.300 nan 0.000 0.470 5 Q N 3.593 123.461 119.800 0.114 0.000 2.341 5 Q HA 0.311 4.651 4.340 0.000 0.000 0.268 5 Q C -1.126 174.901 176.000 0.044 0.000 1.013 5 Q CA -0.654 55.173 55.803 0.041 0.000 0.798 5 Q CB 1.085 29.827 28.738 0.007 0.000 1.253 5 Q HN 0.482 nan 8.270 nan 0.000 0.457 6 K N 2.813 123.218 120.400 0.007 0.000 2.416 6 K HA 0.107 4.428 4.320 0.000 0.000 0.283 6 K C 0.163 176.783 176.600 0.032 0.000 1.037 6 K CA -0.090 56.196 56.287 -0.000 0.000 0.995 6 K CB 0.995 33.432 32.500 -0.106 0.000 0.938 6 K HN 0.501 nan 8.250 nan 0.000 0.475 7 V N 2.319 122.271 119.914 0.062 0.000 2.599 7 V HA -0.037 4.083 4.120 0.000 0.000 0.237 7 V C 0.338 176.486 176.094 0.090 0.000 1.081 7 V CA 0.894 63.224 62.300 0.050 0.000 1.107 7 V CB -0.146 31.681 31.823 0.007 0.000 0.808 7 V HN 0.955 nan 8.190 nan 0.000 0.486 8 E N -0.166 120.120 120.200 0.143 0.000 2.401 8 E HA 0.328 4.678 4.350 0.000 0.000 0.280 8 E C -1.019 175.696 176.600 0.192 0.000 1.039 8 E CA -0.888 55.612 56.400 0.166 0.000 0.814 8 E CB 1.707 31.463 29.700 0.092 0.000 1.275 8 E HN 0.122 nan 8.360 nan 0.000 0.448 9 K N 2.298 122.751 120.400 0.088 0.000 2.326 9 K HA 0.224 4.544 4.320 0.000 0.000 0.275 9 K C 0.552 177.087 176.600 -0.109 0.000 1.018 9 K CA -0.068 56.083 56.287 -0.227 0.000 0.962 9 K CB 0.460 32.768 32.500 -0.320 0.000 0.953 9 K HN 0.707 nan 8.250 nan 0.000 0.475 10 I N -0.351 120.141 120.570 -0.130 0.000 4.526 10 I HA 0.420 4.590 4.170 0.000 0.000 0.330 10 I C 0.462 176.540 176.117 -0.066 0.000 1.323 10 I CA -0.509 60.772 61.300 -0.032 0.000 1.218 10 I CB 1.027 39.068 38.000 0.069 0.000 1.233 10 I HN 0.688 nan 8.210 nan 0.000 0.430 11 G N 1.037 109.763 108.800 -0.124 0.000 2.322 11 G HA2 0.354 4.314 3.960 0.000 0.000 0.295 11 G HA3 0.354 4.314 3.960 0.000 0.000 0.295 11 G C -2.084 172.742 174.900 -0.123 0.000 1.369 11 G CA -0.508 44.528 45.100 -0.107 0.000 0.821 11 G HN 0.035 nan 8.290 nan 0.000 0.536 12 E N -0.542 119.599 120.200 -0.099 0.000 2.256 12 E HA 0.591 4.941 4.350 0.000 0.000 0.268 12 E C 0.198 176.742 176.600 -0.092 0.000 0.877 12 E CA -0.388 55.958 56.400 -0.090 0.000 0.757 12 E CB 2.254 31.902 29.700 -0.086 0.000 1.183 12 E HN 0.767 nan 8.360 nan 0.000 0.418 13 G N 0.345 109.095 108.800 -0.082 0.000 2.940 13 G HA2 0.199 4.159 3.960 0.000 0.000 0.164 13 G HA3 0.199 4.159 3.960 0.000 0.000 0.164 13 G C 0.059 174.884 174.900 -0.126 0.000 1.326 13 G CA -0.330 44.717 45.100 -0.088 0.000 1.020 13 G HN 0.395 nan 8.290 nan 0.000 0.586 14 T N -2.820 111.677 114.554 -0.095 0.000 3.607 14 T HA 0.370 4.720 4.350 0.000 0.000 0.225 14 T C -0.405 174.286 174.700 -0.014 0.000 0.904 14 T CA -0.245 61.770 62.100 -0.142 0.000 0.962 14 T CB -0.718 68.119 68.868 -0.051 0.000 1.221 14 T HN 0.598 nan 8.240 nan 0.000 0.641 15 Y N -1.713 118.589 120.300 0.004 0.000 4.911 15 Y HA 0.126 4.676 4.550 -0.000 0.000 0.257 15 Y C 0.593 176.497 175.900 0.008 0.000 1.107 15 Y CA 0.010 58.114 58.100 0.006 0.000 2.103 15 Y CB -1.163 37.303 38.460 0.009 0.000 1.527 15 Y HN 0.847 nan 8.280 nan 0.000 0.713 16 G N -0.385 108.480 108.800 0.109 0.000 2.742 16 G HA2 0.534 4.495 3.960 0.000 0.000 0.296 16 G HA3 0.534 4.495 3.960 0.000 0.000 0.296 16 G C -1.561 173.365 174.900 0.043 0.000 1.436 16 G CA -0.346 44.804 45.100 0.083 0.000 0.928 16 G HN 0.357 nan 8.290 nan 0.000 0.520 17 V N 1.698 121.643 119.914 0.052 0.000 2.530 17 V HA 0.582 4.702 4.120 0.000 0.000 0.282 17 V C -0.103 175.981 176.094 -0.018 0.000 1.048 17 V CA -0.233 62.057 62.300 -0.017 0.000 0.997 17 V CB 1.126 32.937 31.823 -0.022 0.000 0.987 17 V HN 0.563 nan 8.190 nan 0.000 0.477 18 V N 8.196 128.032 119.914 -0.130 0.000 2.394 18 V HA 0.465 4.585 4.120 0.000 0.000 0.282 18 V C -0.708 175.276 176.094 -0.183 0.000 1.031 18 V CA -0.462 61.809 62.300 -0.049 0.000 0.881 18 V CB 1.045 32.853 31.823 -0.026 0.000 0.982 18 V HN 0.840 nan 8.190 nan 0.000 0.451 19 Y N 2.444 122.795 120.300 0.084 0.000 2.468 19 Y HA 0.476 5.026 4.550 0.000 0.000 0.342 19 Y C 0.341 176.291 175.900 0.084 0.000 1.021 19 Y CA -0.961 57.184 58.100 0.076 0.000 1.079 19 Y CB 1.690 40.189 38.460 0.065 0.000 1.226 19 Y HN 0.505 nan 8.280 nan 0.000 0.460 20 K N 2.120 122.648 120.400 0.214 0.000 2.339 20 K HA 0.706 5.027 4.320 0.000 0.000 0.286 20 K C -0.925 175.714 176.600 0.065 0.000 1.050 20 K CA -0.061 56.279 56.287 0.089 0.000 0.956 20 K CB 0.275 32.753 32.500 -0.037 0.000 0.990 20 K HN 0.812 nan 8.250 nan 0.000 0.475 21 A N 4.262 127.097 122.820 0.025 0.000 2.532 21 A HA 0.635 4.955 4.320 0.000 0.000 0.290 21 A C -1.336 176.289 177.584 0.068 0.000 1.143 21 A CA -0.905 51.168 52.037 0.060 0.000 0.728 21 A CB 1.534 20.579 19.000 0.075 0.000 1.317 21 A HN 0.801 nan 8.150 nan 0.000 0.414 22 R N 1.124 121.696 120.500 0.120 0.000 2.513 22 R HA 0.277 4.618 4.340 0.000 0.000 0.301 22 R C -1.036 175.320 176.300 0.092 0.000 0.968 22 R CA -0.610 55.538 56.100 0.081 0.000 0.872 22 R CB 1.040 31.346 30.300 0.009 0.000 1.177 22 R HN 0.803 nan 8.270 nan 0.000 0.444 23 N N 3.695 122.413 118.700 0.031 0.000 2.406 23 N HA -0.014 4.726 4.740 0.000 0.000 0.265 23 N C 0.092 175.498 175.510 -0.174 0.000 1.203 23 N CA 0.402 53.315 53.050 -0.229 0.000 0.945 23 N CB 0.929 39.282 38.487 -0.223 0.000 1.165 23 N HN 0.619 nan 8.380 nan 0.000 0.485 24 K N 3.064 123.345 120.400 -0.198 0.000 2.209 24 K HA -0.079 4.241 4.320 0.000 0.000 0.204 24 K C 1.509 178.036 176.600 -0.121 0.000 1.048 24 K CA 1.036 57.246 56.287 -0.129 0.000 0.940 24 K CB 0.311 32.741 32.500 -0.118 0.000 0.729 24 K HN 0.522 nan 8.250 nan 0.000 0.451 25 L N 0.158 121.287 121.223 -0.157 0.000 2.168 25 L HA -0.072 4.268 4.340 0.000 0.000 0.203 25 L C 2.644 179.459 176.870 -0.092 0.000 1.078 25 L CA 1.294 56.063 54.840 -0.119 0.000 0.780 25 L CB -0.409 41.569 42.059 -0.136 0.000 0.939 25 L HN 0.324 nan 8.230 nan 0.000 0.451 26 T N -4.524 109.970 114.554 -0.100 0.000 3.033 26 T HA 0.212 4.563 4.350 0.000 0.000 0.248 26 T C 1.511 176.183 174.700 -0.047 0.000 1.040 26 T CA 0.759 62.820 62.100 -0.065 0.000 1.133 26 T CB 0.729 69.562 68.868 -0.059 0.000 0.895 26 T HN 0.391 nan 8.240 nan 0.000 0.465 27 G N 1.245 110.013 108.800 -0.052 0.000 2.195 27 G HA2 -0.226 3.734 3.960 0.000 0.000 0.224 27 G HA3 -0.226 3.734 3.960 0.000 0.000 0.224 27 G C -0.124 174.767 174.900 -0.014 0.000 0.990 27 G CA 0.146 45.227 45.100 -0.032 0.000 0.639 27 G HN 0.893 nan 8.290 nan 0.000 0.514 28 E N 0.863 121.062 120.200 -0.003 0.000 2.376 28 E HA 0.408 4.759 4.350 0.000 0.000 0.266 28 E C 0.268 176.892 176.600 0.039 0.000 1.009 28 E CA -0.383 56.033 56.400 0.026 0.000 0.902 28 E CB 0.743 30.470 29.700 0.045 0.000 0.972 28 E HN 0.132 nan 8.360 nan 0.000 0.439 29 V N 6.292 126.215 119.914 0.016 0.000 2.461 29 V HA 0.205 4.325 4.120 0.000 0.000 0.275 29 V C 0.333 176.448 176.094 0.034 0.000 1.047 29 V CA -0.279 61.997 62.300 -0.040 0.000 0.955 29 V CB 0.792 32.494 31.823 -0.201 0.000 0.988 29 V HN 0.574 nan 8.190 nan 0.000 0.471 30 V N 2.558 122.514 119.914 0.070 0.000 3.158 30 V HA 1.020 5.140 4.120 0.000 0.000 0.315 30 V C -0.017 176.180 176.094 0.172 0.000 1.148 30 V CA -1.036 61.352 62.300 0.146 0.000 1.042 30 V CB 2.046 33.947 31.823 0.130 0.000 1.101 30 V HN 0.936 nan 8.190 nan 0.000 0.448 31 A N 2.182 125.151 122.820 0.249 0.000 2.267 31 A HA 0.778 5.099 4.320 0.000 0.000 0.315 31 A C -0.616 177.105 177.584 0.229 0.000 1.297 31 A CA -0.534 51.668 52.037 0.275 0.000 0.865 31 A CB 0.207 19.380 19.000 0.288 0.000 1.165 31 A HN 0.886 nan 8.150 nan 0.000 0.513 32 L N 2.678 124.006 121.223 0.174 0.000 2.265 32 L HA 0.372 4.712 4.340 0.000 0.000 0.288 32 L C 0.443 177.468 176.870 0.258 0.000 1.058 32 L CA -0.274 54.655 54.840 0.148 0.000 0.809 32 L CB 1.338 43.434 42.059 0.061 0.000 1.179 32 L HN 0.692 nan 8.230 nan 0.000 0.429 33 K N 5.219 125.775 120.400 0.259 0.000 2.263 33 K HA 0.291 4.611 4.320 0.000 0.000 0.272 33 K C -0.584 176.102 176.600 0.144 0.000 1.033 33 K CA -0.701 55.724 56.287 0.231 0.000 0.884 33 K CB 0.899 33.584 32.500 0.309 0.000 1.107 33 K HN 0.491 nan 8.250 nan 0.000 0.460 34 K N 4.685 125.149 120.400 0.107 0.000 2.159 34 K HA 0.300 4.620 4.320 0.000 0.000 0.266 34 K C 0.155 176.708 176.600 -0.079 0.000 0.975 34 K CA -0.749 55.467 56.287 -0.118 0.000 0.865 34 K CB 1.158 33.580 32.500 -0.130 0.000 1.087 34 K HN 0.364 nan 8.250 nan 0.000 0.446 35 I N 1.248 121.724 120.570 -0.157 0.000 4.032 35 I HA -0.007 4.164 4.170 0.000 0.000 0.313 35 I C -0.453 175.621 176.117 -0.073 0.000 1.272 35 I CA -0.294 60.968 61.300 -0.063 0.000 1.307 35 I CB -0.720 37.257 38.000 -0.039 0.000 1.155 35 I HN 0.883 nan 8.210 nan 0.000 0.431 36 R N 1.987 122.403 120.500 -0.140 0.000 1.560 36 R HA -0.182 4.159 4.340 0.000 0.000 0.370 36 R C -1.487 174.787 176.300 -0.043 0.000 1.301 36 R CA 0.362 56.408 56.100 -0.090 0.000 1.302 36 R CB -1.619 28.645 30.300 -0.061 0.000 3.629 36 R HN 0.127 nan 8.270 nan 0.000 0.474 37 L N 3.745 124.950 121.223 -0.030 0.000 2.471 37 L HA 0.469 4.809 4.340 0.000 0.000 0.263 37 L C -0.711 176.155 176.870 -0.007 0.000 0.985 37 L CA -0.562 54.271 54.840 -0.013 0.000 0.868 37 L CB 1.304 43.366 42.059 0.006 0.000 1.203 37 L HN 0.977 nan 8.230 nan 0.000 0.429 38 D N 0.550 120.944 120.400 -0.009 0.000 2.340 38 D HA 0.541 5.181 4.640 0.000 0.000 0.243 38 D C 0.124 176.419 176.300 -0.009 0.000 0.988 38 D CA -0.420 53.575 54.000 -0.007 0.000 0.959 38 D CB 1.647 42.444 40.800 -0.006 0.000 1.226 38 D HN 0.339 nan 8.370 nan 0.000 0.509 39 T N -2.131 112.418 114.554 -0.008 0.000 2.882 39 T HA 0.382 4.733 4.350 0.000 0.000 0.287 39 T C -0.058 174.637 174.700 -0.009 0.000 1.014 39 T CA -0.587 61.508 62.100 -0.008 0.000 1.049 39 T CB 0.683 69.547 68.868 -0.007 0.000 1.001 39 T HN 0.538 nan 8.240 nan 0.000 0.525 40 E N 0.463 120.657 120.200 -0.010 0.000 7.527 40 E HA -0.110 4.240 4.350 0.000 0.000 0.353 40 E C 0.020 176.611 176.600 -0.016 0.000 0.656 40 E CA 0.549 56.942 56.400 -0.011 0.000 1.244 40 E CB -1.539 28.155 29.700 -0.009 0.000 0.931 40 E HN 1.199 nan 8.360 nan 0.000 0.262 41 T N 1.342 115.885 114.554 -0.019 0.000 2.608 41 T HA -0.124 4.226 4.350 0.000 0.000 0.107 41 T C -0.027 174.656 174.700 -0.029 0.000 2.901 41 T CA 0.264 62.347 62.100 -0.028 0.000 1.051 41 T CB -0.616 68.232 68.868 -0.034 0.000 2.595 41 T HN 0.512 nan 8.240 nan 0.000 0.230 42 E N 1.576 121.754 120.200 -0.037 0.000 2.714 42 E HA 0.430 4.780 4.350 0.000 0.000 0.219 42 E C 0.951 177.534 176.600 -0.028 0.000 0.979 42 E CA 0.804 57.184 56.400 -0.034 0.000 1.092 42 E CB 0.721 30.393 29.700 -0.047 0.000 1.049 42 E HN 1.165 nan 8.360 nan 0.000 0.487 43 G N 1.354 110.140 108.800 -0.024 0.000 2.547 43 G HA2 -0.342 3.619 3.960 0.000 0.000 0.271 43 G HA3 -0.342 3.619 3.960 0.000 0.000 0.271 43 G C 0.146 175.037 174.900 -0.014 0.000 1.209 43 G CA -0.133 44.960 45.100 -0.012 0.000 0.959 43 G HN 0.106 nan 8.290 nan 0.000 0.563 44 V N 4.513 124.428 119.914 0.002 0.000 2.458 44 V HA 0.316 4.436 4.120 0.000 0.000 0.287 44 V C -0.662 175.423 176.094 -0.015 0.000 1.009 44 V CA 0.031 62.331 62.300 0.000 0.000 1.091 44 V CB 0.530 32.362 31.823 0.014 0.000 0.960 44 V HN 0.727 nan 8.190 nan 0.000 0.476 45 P HA 0.113 nan 4.420 nan 0.000 0.272 45 P C 0.917 178.215 177.300 -0.003 0.000 1.230 45 P CA -0.158 62.918 63.100 -0.040 0.000 0.788 45 P CB 0.838 32.495 31.700 -0.072 0.000 0.949 46 S N 0.358 116.060 115.700 0.004 0.000 2.402 46 S HA -0.162 4.309 4.470 0.000 0.000 0.229 46 S C 1.739 176.374 174.600 0.058 0.000 1.021 46 S CA 1.750 59.969 58.200 0.031 0.000 0.974 46 S CB -1.898 61.322 63.200 0.033 0.000 0.800 46 S HN 0.666 nan 8.310 nan 0.000 0.484 47 T N 0.686 115.289 114.554 0.082 0.000 2.746 47 T HA 0.081 4.431 4.350 0.000 0.000 0.267 47 T C 2.001 176.755 174.700 0.089 0.000 1.039 47 T CA 1.177 63.341 62.100 0.107 0.000 1.142 47 T CB -0.888 68.080 68.868 0.168 0.000 0.866 47 T HN 0.576 nan 8.240 nan 0.000 0.444 48 A N 1.548 124.411 122.820 0.073 0.000 1.929 48 A HA 0.173 4.493 4.320 0.000 0.000 0.216 48 A C 2.395 179.999 177.584 0.033 0.000 1.176 48 A CA 0.849 52.919 52.037 0.055 0.000 0.628 48 A CB -0.590 18.430 19.000 0.033 0.000 0.816 48 A HN 0.440 nan 8.150 nan 0.000 0.444 49 I N 0.057 120.642 120.570 0.025 0.000 2.163 49 I HA -0.235 3.935 4.170 0.000 0.000 0.243 49 I C 2.587 178.720 176.117 0.027 0.000 1.085 49 I CA 1.643 62.951 61.300 0.014 0.000 1.347 49 I CB -1.237 36.773 38.000 0.018 0.000 1.044 49 I HN 0.358 nan 8.210 nan 0.000 0.408 50 R N 0.356 120.886 120.500 0.049 0.000 2.057 50 R HA -0.160 4.180 4.340 0.000 0.000 0.229 50 R C 2.227 178.574 176.300 0.079 0.000 1.136 50 R CA 1.282 57.421 56.100 0.065 0.000 0.952 50 R CB -0.397 29.950 30.300 0.078 0.000 0.848 50 R HN 0.371 nan 8.270 nan 0.000 0.430 51 E N 0.955 121.213 120.200 0.097 0.000 2.097 51 E HA -0.221 4.130 4.350 0.000 0.000 0.196 51 E C 1.788 178.423 176.600 0.059 0.000 1.000 51 E CA 1.380 57.854 56.400 0.124 0.000 0.804 51 E CB -0.020 29.777 29.700 0.161 0.000 0.740 51 E HN 0.307 nan 8.360 nan 0.000 0.454 52 I N 0.582 121.168 120.570 0.027 0.000 2.233 52 I HA -0.226 3.944 4.170 0.000 0.000 0.243 52 I C 2.644 178.741 176.117 -0.033 0.000 1.093 52 I CA 1.173 62.458 61.300 -0.026 0.000 1.380 52 I CB -0.314 37.653 38.000 -0.054 0.000 1.067 52 I HN 0.172 nan 8.210 nan 0.000 0.413 53 S N 1.282 116.975 115.700 -0.013 0.000 2.383 53 S HA -0.050 4.420 4.470 0.000 0.000 0.227 53 S C 1.955 176.549 174.600 -0.009 0.000 1.026 53 S CA 0.795 58.989 58.200 -0.011 0.000 0.981 53 S CB -0.733 62.469 63.200 0.003 0.000 0.818 53 S HN 0.372 nan 8.310 nan 0.000 0.472 54 L N -0.052 121.173 121.223 0.004 0.000 2.068 54 L HA 0.110 4.450 4.340 0.000 0.000 0.204 54 L C 2.457 179.279 176.870 -0.081 0.000 1.076 54 L CA 0.464 55.307 54.840 0.004 0.000 0.753 54 L CB -0.597 41.514 42.059 0.086 0.000 0.910 54 L HN 0.252 nan 8.230 nan 0.000 0.439 55 L N 0.210 121.343 121.223 -0.151 0.000 2.191 55 L HA -0.169 4.172 4.340 0.000 0.000 0.212 55 L C 2.507 179.297 176.870 -0.134 0.000 1.103 55 L CA 1.583 56.282 54.840 -0.234 0.000 0.769 55 L CB -0.825 41.110 42.059 -0.206 0.000 0.908 55 L HN 0.150 nan 8.230 nan 0.000 0.438 56 K N -0.374 119.972 120.400 -0.091 0.000 2.152 56 K HA -0.177 4.143 4.320 0.000 0.000 0.206 56 K C 1.795 178.364 176.600 -0.052 0.000 1.048 56 K CA 1.334 57.580 56.287 -0.069 0.000 0.933 56 K CB 0.070 32.537 32.500 -0.055 0.000 0.721 56 K HN 0.536 nan 8.250 nan 0.000 0.447 57 E N 0.171 120.344 120.200 -0.046 0.000 2.190 57 E HA 0.021 4.371 4.350 0.000 0.000 0.191 57 E C 0.215 176.794 176.600 -0.035 0.000 0.978 57 E CA 0.071 56.451 56.400 -0.032 0.000 0.839 57 E CB 0.193 29.881 29.700 -0.020 0.000 0.787 57 E HN 0.138 nan 8.360 nan 0.000 0.473 58 L N 2.795 123.994 121.223 -0.039 0.000 2.363 58 L HA 0.167 4.507 4.340 0.000 0.000 0.286 58 L C 0.059 176.904 176.870 -0.041 0.000 1.106 58 L CA -0.153 54.705 54.840 0.029 0.000 0.859 58 L CB -0.020 42.032 42.059 -0.012 0.000 1.223 58 L HN 0.039 nan 8.230 nan 0.000 0.446 59 N N 3.554 122.227 118.700 -0.044 0.000 2.518 59 N HA 0.292 5.032 4.740 0.000 0.000 0.254 59 N C -1.393 173.857 175.510 -0.432 0.000 0.979 59 N CA -0.529 52.420 53.050 -0.168 0.000 0.930 59 N CB 0.882 39.319 38.487 -0.083 0.000 1.152 59 N HN 0.643 nan 8.380 nan 0.000 0.505 60 H N 2.868 121.622 119.070 -0.526 0.000 3.112 60 H HA 0.266 4.822 4.556 0.000 0.000 0.347 60 H C -2.143 172.982 175.328 -0.338 0.000 1.188 60 H CA -0.968 54.697 56.048 -0.639 0.000 1.240 60 H CB 1.923 31.042 29.762 -1.072 0.000 1.920 60 H HN 0.281 nan 8.280 nan 0.000 0.535 61 P HA -0.141 nan 4.420 nan 0.000 0.217 61 P C -0.060 177.224 177.300 -0.026 0.000 1.151 61 P CA 1.600 64.579 63.100 -0.202 0.000 0.849 61 P CB 0.153 31.686 31.700 -0.279 0.000 0.787 62 N N -1.314 117.497 118.700 0.186 0.000 2.276 62 N HA 0.188 4.928 4.740 0.000 0.000 0.212 62 N C -0.072 175.454 175.510 0.026 0.000 1.127 62 N CA -0.016 53.090 53.050 0.092 0.000 0.834 62 N CB 0.011 38.538 38.487 0.067 0.000 1.014 62 N HN 0.171 nan 8.380 nan 0.000 0.491 63 I N 0.444 121.029 120.570 0.024 0.000 2.466 63 I HA 0.191 4.361 4.170 0.000 0.000 0.289 63 I C -0.149 175.953 176.117 -0.024 0.000 1.026 63 I CA -1.114 60.187 61.300 0.003 0.000 1.078 63 I CB 2.138 40.115 38.000 -0.038 0.000 1.249 63 I HN -0.188 nan 8.210 nan 0.000 0.429 64 V N 6.732 126.643 119.914 -0.005 0.000 2.788 64 V HA -0.025 4.095 4.120 0.000 0.000 0.307 64 V C 0.324 176.439 176.094 0.035 0.000 1.069 64 V CA 0.474 62.775 62.300 0.002 0.000 1.173 64 V CB 0.859 32.666 31.823 -0.025 0.000 0.925 64 V HN 0.690 nan 8.190 nan 0.000 0.492 65 K N 5.245 125.685 120.400 0.067 0.000 2.253 65 K HA 0.394 4.714 4.320 0.000 0.000 0.277 65 K C -0.751 175.906 176.600 0.095 0.000 1.053 65 K CA -0.731 55.581 56.287 0.042 0.000 0.892 65 K CB 1.047 33.550 32.500 0.006 0.000 1.102 65 K HN 0.614 nan 8.250 nan 0.000 0.469 66 L N 6.370 127.593 121.223 0.001 0.000 2.325 66 L HA 0.148 4.488 4.340 0.000 0.000 0.284 66 L C 0.224 176.992 176.870 -0.170 0.000 1.089 66 L CA 0.455 55.171 54.840 -0.207 0.000 0.836 66 L CB 0.418 42.330 42.059 -0.245 0.000 1.184 66 L HN 0.816 nan 8.230 nan 0.000 0.444 67 L N 2.734 123.849 121.223 -0.179 0.000 2.168 67 L HA 0.279 4.619 4.340 0.000 0.000 0.203 67 L C 0.017 176.836 176.870 -0.085 0.000 1.078 67 L CA 0.476 55.264 54.840 -0.087 0.000 0.780 67 L CB 0.036 42.077 42.059 -0.030 0.000 0.939 67 L HN 0.671 nan 8.230 nan 0.000 0.451 68 D N -1.805 118.520 120.400 -0.126 0.000 2.769 68 D HA 0.304 4.945 4.640 0.000 0.000 0.219 68 D C -1.371 174.858 176.300 -0.117 0.000 1.245 68 D CA -0.242 53.710 54.000 -0.081 0.000 0.801 68 D CB 2.315 43.111 40.800 -0.007 0.000 1.598 68 D HN -0.307 nan 8.370 nan 0.000 0.485 69 V N 3.857 123.723 119.914 -0.081 0.000 2.313 69 V HA 0.462 4.582 4.120 0.000 0.000 0.278 69 V C 0.234 176.328 176.094 -0.000 0.000 1.017 69 V CA -0.599 61.654 62.300 -0.078 0.000 0.823 69 V CB 1.017 32.771 31.823 -0.115 0.000 1.010 69 V HN 0.490 nan 8.190 nan 0.000 0.443 70 I N 4.801 125.404 120.570 0.056 0.000 2.304 70 I HA 0.364 4.534 4.170 0.000 0.000 0.291 70 I C -0.331 175.920 176.117 0.224 0.000 1.018 70 I CA -0.320 61.060 61.300 0.133 0.000 1.260 70 I CB 0.751 38.824 38.000 0.122 0.000 1.390 70 I HN 0.569 nan 8.210 nan 0.000 0.475 71 H N 5.451 124.565 119.070 0.073 0.000 2.551 71 H HA 0.524 5.080 4.556 0.000 0.000 0.321 71 H C -0.462 174.903 175.328 0.061 0.000 1.028 71 H CA -0.626 55.456 56.048 0.056 0.000 1.215 71 H CB 1.054 30.832 29.762 0.028 0.000 1.414 71 H HN 0.697 nan 8.280 nan 0.000 0.480 72 T N -0.132 114.488 114.554 0.110 0.000 2.831 72 T HA 0.258 4.608 4.350 0.000 0.000 0.287 72 T C 1.154 175.815 174.700 -0.065 0.000 1.070 72 T CA -0.815 61.287 62.100 0.004 0.000 1.010 72 T CB 1.842 70.764 68.868 0.090 0.000 1.264 72 T HN 0.525 nan 8.240 nan 0.000 0.532 73 E N 0.805 120.976 120.200 -0.049 0.000 2.033 73 E HA -0.213 4.138 4.350 0.000 0.000 0.199 73 E C 1.296 177.883 176.600 -0.022 0.000 1.011 73 E CA 2.147 58.517 56.400 -0.049 0.000 0.815 73 E CB -0.099 29.586 29.700 -0.026 0.000 0.755 73 E HN 0.733 nan 8.360 nan 0.000 0.451 74 N N -0.636 118.066 118.700 0.004 0.000 2.184 74 N HA 0.113 4.853 4.740 0.000 0.000 0.206 74 N C -0.475 175.036 175.510 0.002 0.000 1.151 74 N CA -0.003 53.050 53.050 0.005 0.000 0.878 74 N CB 1.095 39.587 38.487 0.009 0.000 1.014 74 N HN -0.119 nan 8.380 nan 0.000 0.512 75 K N 0.799 121.208 120.400 0.015 0.000 2.469 75 K HA 0.500 4.821 4.320 0.000 0.000 0.254 75 K C -1.649 174.928 176.600 -0.039 0.000 0.939 75 K CA -0.377 55.871 56.287 -0.066 0.000 0.812 75 K CB 3.046 35.492 32.500 -0.090 0.000 1.301 75 K HN -0.055 nan 8.250 nan 0.000 0.433 76 L N 3.418 124.540 121.223 -0.167 0.000 2.343 76 L HA 0.504 4.844 4.340 0.000 0.000 0.278 76 L C -1.555 175.185 176.870 -0.216 0.000 0.996 76 L CA -0.764 54.039 54.840 -0.061 0.000 0.831 76 L CB 0.679 42.723 42.059 -0.024 0.000 1.232 76 L HN 0.657 nan 8.230 nan 0.000 0.413 77 Y N 5.060 125.363 120.300 0.005 0.000 2.331 77 Y HA 0.420 4.970 4.550 0.001 0.000 0.338 77 Y C -0.127 175.718 175.900 -0.093 0.000 0.976 77 Y CA -0.566 57.511 58.100 -0.037 0.000 1.137 77 Y CB 1.570 39.989 38.460 -0.068 0.000 1.172 77 Y HN 0.333 nan 8.280 nan 0.000 0.478 78 L N 5.070 126.308 121.223 0.026 0.000 2.264 78 L HA 0.453 4.794 4.340 0.000 0.000 0.289 78 L C -0.762 175.971 176.870 -0.228 0.000 1.044 78 L CA -0.977 53.770 54.840 -0.156 0.000 0.807 78 L CB 0.959 42.940 42.059 -0.130 0.000 1.192 78 L HN 0.357 nan 8.230 nan 0.000 0.425 79 V N 4.288 123.997 119.914 -0.341 0.000 2.333 79 V HA 0.352 4.472 4.120 0.000 0.000 0.274 79 V C -0.072 175.815 176.094 -0.344 0.000 1.028 79 V CA -0.290 61.852 62.300 -0.263 0.000 0.851 79 V CB 0.565 32.266 31.823 -0.204 0.000 1.000 79 V HN 0.388 nan 8.190 nan 0.000 0.456 80 F N 2.087 122.031 119.950 -0.010 0.000 2.509 80 F HA 0.499 5.026 4.527 0.000 0.000 0.334 80 F C 0.930 176.745 175.800 0.026 0.000 1.060 80 F CA -1.087 56.913 58.000 -0.000 0.000 0.997 80 F CB 1.035 40.034 39.000 -0.003 0.000 1.271 80 F HN 0.588 nan 8.300 nan 0.000 0.488 81 E N 0.630 120.965 120.200 0.225 0.000 2.398 81 E HA 0.104 4.454 4.350 0.000 0.000 0.263 81 E C -1.184 175.511 176.600 0.159 0.000 1.046 81 E CA -0.393 56.097 56.400 0.149 0.000 0.908 81 E CB 0.700 30.447 29.700 0.079 0.000 0.963 81 E HN 0.513 nan 8.360 nan 0.000 0.431 82 F N 3.037 122.980 119.950 -0.012 0.000 2.410 82 F HA 0.359 4.887 4.527 0.000 0.000 0.348 82 F C -1.050 174.644 175.800 -0.177 0.000 1.106 82 F CA -0.609 57.347 58.000 -0.074 0.000 1.163 82 F CB 0.514 39.465 39.000 -0.081 0.000 1.129 82 F HN 0.375 nan 8.300 nan 0.000 0.516 83 L N 6.225 126.827 121.223 -1.035 0.000 2.333 83 L HA 0.322 4.663 4.340 0.000 0.000 0.269 83 L C 0.980 177.089 176.870 -1.269 0.000 1.010 83 L CA -0.785 53.505 54.840 -0.917 0.000 0.818 83 L CB 1.719 43.502 42.059 -0.459 0.000 1.306 83 L HN 0.639 nan 8.230 nan 0.000 0.430 84 H N 0.904 119.648 119.070 -0.544 0.000 2.428 84 H HA 0.013 4.569 4.556 0.000 0.000 0.296 84 H C 0.023 175.225 175.328 -0.210 0.000 1.062 84 H CA 0.974 56.835 56.048 -0.311 0.000 1.350 84 H CB 0.553 30.259 29.762 -0.092 0.000 1.403 84 H HN 0.651 nan 8.280 nan 0.000 0.533 85 Q N 0.614 120.344 119.800 -0.118 0.000 2.919 85 Q HA 0.186 4.526 4.340 0.000 0.000 0.323 85 Q C -1.804 174.127 176.000 -0.115 0.000 0.829 85 Q CA -0.938 54.810 55.803 -0.093 0.000 0.803 85 Q CB 1.331 30.070 28.738 0.001 0.000 1.423 85 Q HN 0.095 nan 8.270 nan 0.000 0.478 86 D N -0.150 120.208 120.400 -0.070 0.000 2.437 86 D HA 0.286 4.926 4.640 0.000 0.000 0.259 86 D C 0.488 176.783 176.300 -0.009 0.000 1.118 86 D CA -0.794 53.162 54.000 -0.073 0.000 1.017 86 D CB 0.921 41.680 40.800 -0.068 0.000 1.120 86 D HN 0.463 nan 8.370 nan 0.000 0.541 87 L N -0.069 121.144 121.223 -0.016 0.000 2.156 87 L HA 0.026 4.366 4.340 0.000 0.000 0.208 87 L C 2.016 178.966 176.870 0.133 0.000 1.095 87 L CA 1.642 56.532 54.840 0.083 0.000 0.770 87 L CB -0.906 41.162 42.059 0.014 0.000 0.914 87 L HN 0.557 nan 8.230 nan 0.000 0.439 88 K N 0.142 120.579 120.400 0.060 0.000 2.020 88 K HA -0.242 4.078 4.320 0.000 0.000 0.212 88 K C 2.097 178.746 176.600 0.082 0.000 1.050 88 K CA 1.894 58.218 56.287 0.062 0.000 0.929 88 K CB -0.193 32.321 32.500 0.023 0.000 0.714 88 K HN 0.067 nan 8.250 nan 0.000 0.443 89 K N -0.524 119.927 120.400 0.086 0.000 2.057 89 K HA -0.069 4.251 4.320 0.000 0.000 0.207 89 K C 1.918 178.617 176.600 0.164 0.000 1.049 89 K CA 1.418 57.765 56.287 0.100 0.000 0.931 89 K CB -0.504 32.048 32.500 0.088 0.000 0.714 89 K HN 0.179 nan 8.250 nan 0.000 0.440 90 F N 0.893 120.864 119.950 0.035 0.000 2.134 90 F HA -0.142 4.385 4.527 0.000 0.000 0.299 90 F C 1.791 177.629 175.800 0.062 0.000 1.097 90 F CA 1.516 59.551 58.000 0.059 0.000 1.264 90 F CB -0.204 38.845 39.000 0.081 0.000 1.001 90 F HN -0.039 nan 8.300 nan 0.000 0.479 91 M N -0.286 119.316 119.600 0.005 0.000 2.175 91 M HA -0.190 4.291 4.480 0.000 0.000 0.264 91 M C 1.765 178.016 176.300 -0.081 0.000 1.063 91 M CA 1.607 56.848 55.300 -0.097 0.000 1.119 91 M CB -0.521 32.088 32.600 0.015 0.000 1.377 91 M HN -0.024 nan 8.290 nan 0.000 0.415 92 D N 0.588 120.979 120.400 -0.015 0.000 2.117 92 D HA -0.092 4.548 4.640 0.000 0.000 0.197 92 D C 1.984 178.266 176.300 -0.030 0.000 0.987 92 D CA 1.708 55.704 54.000 -0.008 0.000 0.829 92 D CB -0.136 40.677 40.800 0.022 0.000 0.961 92 D HN 0.351 nan 8.370 nan 0.000 0.460 93 A N 0.080 122.883 122.820 -0.028 0.000 2.016 93 A HA -0.007 4.313 4.320 0.000 0.000 0.217 93 A C 2.104 179.627 177.584 -0.102 0.000 1.162 93 A CA 0.877 52.899 52.037 -0.024 0.000 0.662 93 A CB 0.025 19.058 19.000 0.054 0.000 0.812 93 A HN 0.097 nan 8.150 nan 0.000 0.450 94 S N 0.038 115.600 115.700 -0.229 0.000 2.597 94 S HA 0.504 4.974 4.470 0.000 0.000 0.224 94 S C 0.905 175.386 174.600 -0.198 0.000 0.955 94 S CA 0.141 58.164 58.200 -0.295 0.000 0.933 94 S CB -0.286 62.547 63.200 -0.610 0.000 0.788 94 S HN 0.719 nan 8.310 nan 0.000 0.488 95 A N 1.267 124.007 122.820 -0.134 0.000 2.409 95 A HA 0.541 4.861 4.320 0.000 0.000 0.246 95 A C 1.371 178.905 177.584 -0.082 0.000 1.099 95 A CA 0.337 52.319 52.037 -0.092 0.000 0.789 95 A CB -0.281 18.683 19.000 -0.060 0.000 1.053 95 A HN 1.106 nan 8.150 nan 0.000 0.503 96 L N -1.646 119.536 121.223 -0.068 0.000 3.363 96 L HA -0.370 3.971 4.340 0.000 0.000 0.346 96 L C 1.563 178.394 176.870 -0.065 0.000 3.762 96 L CA 3.493 58.297 54.840 -0.060 0.000 1.796 96 L CB -2.364 39.664 42.059 -0.051 0.000 3.000 96 L HN 1.093 nan 8.230 nan 0.000 0.779 97 T N -1.523 112.984 114.554 -0.078 0.000 2.812 97 T HA 0.466 4.817 4.350 0.000 0.000 0.264 97 T C 1.554 176.206 174.700 -0.081 0.000 1.042 97 T CA 1.386 63.438 62.100 -0.080 0.000 1.140 97 T CB -0.750 68.061 68.868 -0.096 0.000 0.870 97 T HN 2.400 nan 8.240 nan 0.000 0.445 98 G N 0.970 109.709 108.800 -0.101 0.000 2.690 98 G HA2 -0.038 3.922 3.960 0.000 0.000 0.686 98 G HA3 -0.038 3.922 3.960 0.000 0.000 0.686 98 G C -0.669 174.162 174.900 -0.114 0.000 1.277 98 G CA -0.605 44.437 45.100 -0.098 0.000 0.799 98 G HN 0.674 nan 8.290 nan 0.000 0.613 99 I N 2.348 122.854 120.570 -0.107 0.000 2.416 99 I HA 0.230 4.400 4.170 0.000 0.000 0.288 99 I C -1.535 174.578 176.117 -0.006 0.000 1.051 99 I CA -1.704 59.553 61.300 -0.071 0.000 1.375 99 I CB 1.131 39.119 38.000 -0.021 0.000 1.407 99 I HN 0.242 nan 8.210 nan 0.000 0.516 100 P HA -0.066 nan 4.420 nan 0.000 0.263 100 P C 0.914 178.230 177.300 0.026 0.000 1.175 100 P CA -0.191 62.916 63.100 0.011 0.000 0.761 100 P CB 0.556 32.263 31.700 0.012 0.000 0.794 101 L N 5.252 126.496 121.223 0.035 0.000 2.021 101 L HA -0.154 4.186 4.340 0.000 0.000 0.215 101 L C -0.614 176.285 176.870 0.049 0.000 1.074 101 L CA 2.876 57.758 54.840 0.070 0.000 0.760 101 L CB -2.520 39.576 42.059 0.062 0.000 0.889 101 L HN 0.409 nan 8.230 nan 0.000 0.433 102 P HA -0.167 nan 4.420 nan 0.000 0.218 102 P C 1.887 179.155 177.300 -0.055 0.000 1.148 102 P CA 0.968 64.046 63.100 -0.036 0.000 0.822 102 P CB 0.025 31.701 31.700 -0.041 0.000 0.784 103 L N -1.030 120.145 121.223 -0.080 0.000 2.131 103 L HA -0.030 4.310 4.340 0.000 0.000 0.206 103 L C 2.154 178.871 176.870 -0.256 0.000 1.087 103 L CA 1.463 56.157 54.840 -0.244 0.000 0.767 103 L CB -1.053 40.868 42.059 -0.229 0.000 0.917 103 L HN -0.139 nan 8.230 nan 0.000 0.441 104 I N -0.342 120.226 120.570 -0.004 0.000 2.163 104 I HA -0.356 3.814 4.170 0.000 0.000 0.243 104 I C 2.543 178.807 176.117 0.244 0.000 1.085 104 I CA 1.728 63.141 61.300 0.188 0.000 1.347 104 I CB -0.416 37.753 38.000 0.281 0.000 1.044 104 I HN 0.307 nan 8.210 nan 0.000 0.408 105 K N 0.550 121.076 120.400 0.211 0.000 2.057 105 K HA -0.226 4.094 4.320 0.000 0.000 0.207 105 K C 2.355 179.124 176.600 0.281 0.000 1.049 105 K CA 1.921 58.359 56.287 0.251 0.000 0.931 105 K CB -0.125 32.364 32.500 -0.020 0.000 0.714 105 K HN 0.146 nan 8.250 nan 0.000 0.440 106 S N -0.619 115.164 115.700 0.137 0.000 2.368 106 S HA -0.133 4.338 4.470 0.000 0.000 0.224 106 S C 1.880 176.665 174.600 0.308 0.000 1.029 106 S CA 0.798 59.099 58.200 0.169 0.000 0.988 106 S CB -0.357 62.865 63.200 0.036 0.000 0.838 106 S HN 0.389 nan 8.310 nan 0.000 0.462 107 Y N 1.239 121.625 120.300 0.144 0.000 2.145 107 Y HA 0.002 4.552 4.550 0.001 0.000 0.286 107 Y C 2.327 178.274 175.900 0.079 0.000 1.145 107 Y CA 0.632 58.792 58.100 0.100 0.000 1.148 107 Y CB -1.331 37.195 38.460 0.109 0.000 0.981 107 Y HN 0.305 nan 8.280 nan 0.000 0.507 108 L N -0.755 120.636 121.223 0.280 0.000 2.083 108 L HA -0.214 4.127 4.340 0.000 0.000 0.209 108 L C 2.239 179.156 176.870 0.078 0.000 1.083 108 L CA 1.498 56.425 54.840 0.145 0.000 0.752 108 L CB -1.130 40.965 42.059 0.060 0.000 0.899 108 L HN 0.139 nan 8.230 nan 0.000 0.433 109 F N 0.149 120.031 119.950 -0.114 0.000 2.102 109 F HA -0.225 4.302 4.527 0.000 0.000 0.298 109 F C 2.459 178.103 175.800 -0.261 0.000 1.105 109 F CA 1.923 59.598 58.000 -0.541 0.000 1.239 109 F CB -0.383 38.326 39.000 -0.485 0.000 0.991 109 F HN 0.221 nan 8.300 nan 0.000 0.474 110 Q N 0.061 119.799 119.800 -0.103 0.000 2.079 110 Q HA -0.166 4.174 4.340 0.000 0.000 0.200 110 Q C 2.358 178.264 176.000 -0.156 0.000 0.974 110 Q CA 1.799 57.517 55.803 -0.141 0.000 0.840 110 Q CB -0.309 28.448 28.738 0.031 0.000 0.898 110 Q HN 0.461 nan 8.270 nan 0.000 0.430 111 L N 0.208 121.364 121.223 -0.111 0.000 2.093 111 L HA -0.195 4.145 4.340 0.000 0.000 0.208 111 L C 2.210 178.982 176.870 -0.163 0.000 1.085 111 L CA 0.859 55.624 54.840 -0.125 0.000 0.755 111 L CB -0.285 41.721 42.059 -0.090 0.000 0.904 111 L HN 0.234 nan 8.230 nan 0.000 0.435 112 L N -0.974 120.136 121.223 -0.188 0.000 2.141 112 L HA -0.197 4.144 4.340 0.000 0.000 0.209 112 L C 2.644 179.373 176.870 -0.235 0.000 1.094 112 L CA 1.037 55.764 54.840 -0.189 0.000 0.763 112 L CB -0.365 41.586 42.059 -0.181 0.000 0.908 112 L HN 0.317 nan 8.230 nan 0.000 0.437 113 Q N -0.479 119.130 119.800 -0.318 0.000 2.079 113 Q HA -0.136 4.205 4.340 0.000 0.000 0.200 113 Q C 2.309 178.119 176.000 -0.317 0.000 0.974 113 Q CA 1.427 57.073 55.803 -0.262 0.000 0.840 113 Q CB -0.319 28.273 28.738 -0.242 0.000 0.898 113 Q HN 0.604 nan 8.270 nan 0.000 0.430 114 G N 0.774 109.370 108.800 -0.340 0.000 2.402 114 G HA2 -0.207 3.753 3.960 0.000 0.000 0.216 114 G HA3 -0.207 3.753 3.960 0.000 0.000 0.216 114 G C 1.369 176.124 174.900 -0.241 0.000 1.162 114 G CA 0.196 45.048 45.100 -0.413 0.000 0.777 114 G HN 0.194 nan 8.290 nan 0.000 0.539 115 L N 0.487 121.574 121.223 -0.227 0.000 2.093 115 L HA -0.001 4.339 4.340 0.000 0.000 0.208 115 L C 3.289 179.942 176.870 -0.362 0.000 1.085 115 L CA 1.152 55.804 54.840 -0.315 0.000 0.755 115 L CB -0.299 41.583 42.059 -0.296 0.000 0.904 115 L HN 0.343 nan 8.230 nan 0.000 0.435 116 A N -0.666 122.044 122.820 -0.184 0.000 1.972 116 A HA -0.279 4.041 4.320 0.000 0.000 0.219 116 A C 2.059 179.656 177.584 0.023 0.000 1.169 116 A CA 1.357 53.359 52.037 -0.058 0.000 0.635 116 A CB -0.726 18.261 19.000 -0.022 0.000 0.810 116 A HN 0.445 nan 8.150 nan 0.000 0.446 117 F N -0.092 119.776 119.950 -0.137 0.000 2.206 117 F HA -0.169 4.358 4.527 0.000 0.000 0.298 117 F C 2.455 178.345 175.800 0.149 0.000 1.090 117 F CA 1.535 59.535 58.000 -0.001 0.000 1.323 117 F CB -0.309 38.551 39.000 -0.232 0.000 1.028 117 F HN 0.298 nan 8.300 nan 0.000 0.492 118 C N -0.328 119.090 119.300 0.198 0.000 2.432 118 C HA -0.192 4.268 4.460 0.000 0.000 0.277 118 C C 2.662 177.829 174.990 0.295 0.000 1.249 118 C CA 1.527 60.689 59.018 0.241 0.000 1.725 118 C CB -1.614 26.252 27.740 0.209 0.000 2.028 118 C HN 0.520 nan 8.230 nan 0.000 0.477 119 H N 0.492 119.681 119.070 0.198 0.000 2.428 119 H HA -0.092 4.465 4.556 0.000 0.000 0.296 119 H C 2.384 177.797 175.328 0.143 0.000 1.062 119 H CA 1.348 57.562 56.048 0.277 0.000 1.350 119 H CB -0.005 29.887 29.762 0.217 0.000 1.403 119 H HN 0.572 nan 8.280 nan 0.000 0.533 120 S N 0.053 115.820 115.700 0.112 0.000 2.515 120 S HA -0.106 4.365 4.470 0.000 0.000 0.231 120 S C 0.765 175.120 174.600 -0.408 0.000 0.987 120 S CA 0.694 58.809 58.200 -0.141 0.000 0.936 120 S CB -0.208 62.858 63.200 -0.224 0.000 0.766 120 S HN 0.494 nan 8.310 nan 0.000 0.528 121 H N 1.633 120.602 119.070 -0.169 0.000 2.472 121 H HA 0.383 4.939 4.556 0.000 0.000 0.287 121 H C 0.259 175.460 175.328 -0.211 0.000 1.112 121 H CA -0.265 55.662 56.048 -0.201 0.000 1.021 121 H CB 0.137 29.760 29.762 -0.232 0.000 1.635 121 H HN 0.470 nan 8.280 nan 0.000 0.559 122 R N -1.296 119.015 120.500 -0.315 0.000 3.301 122 R HA -0.155 4.185 4.340 0.000 0.000 0.249 122 R C -1.562 174.431 176.300 -0.511 0.000 0.964 122 R CA 0.538 56.066 56.100 -0.954 0.000 0.653 122 R CB -3.111 26.660 30.300 -0.881 0.000 1.043 122 R HN 0.112 nan 8.270 nan 0.000 0.454 123 V N 1.369 121.328 119.914 0.075 0.000 2.409 123 V HA 0.433 4.553 4.120 0.000 0.000 0.291 123 V C 0.518 176.956 176.094 0.574 0.000 1.020 123 V CA -0.832 61.660 62.300 0.320 0.000 0.848 123 V CB 1.757 33.757 31.823 0.295 0.000 0.990 123 V HN 0.331 nan 8.190 nan 0.000 0.430 124 L N 4.010 125.523 121.223 0.484 0.000 2.307 124 L HA 0.462 4.802 4.340 0.000 0.000 0.282 124 L C 1.337 178.288 176.870 0.134 0.000 1.051 124 L CA -0.547 54.468 54.840 0.291 0.000 0.804 124 L CB 1.321 43.430 42.059 0.083 0.000 1.197 124 L HN 0.762 nan 8.230 nan 0.000 0.431 125 H N 3.577 122.641 119.070 -0.011 0.000 2.355 125 H HA 0.033 4.589 4.556 0.000 0.000 0.303 125 H C 1.244 176.441 175.328 -0.218 0.000 1.061 125 H CA 1.434 57.338 56.048 -0.240 0.000 1.368 125 H CB 0.579 30.133 29.762 -0.346 0.000 1.412 125 H HN 0.681 nan 8.280 nan 0.000 0.523 126 R N -0.682 119.839 120.500 0.034 0.000 3.749 126 R HA -0.181 4.160 4.340 0.000 0.000 0.476 126 R C -0.611 175.697 176.300 0.014 0.000 0.814 126 R CA 1.376 57.423 56.100 -0.087 0.000 1.494 126 R CB -1.237 28.859 30.300 -0.341 0.000 2.164 126 R HN 0.369 nan 8.270 nan 0.000 0.473 127 D N 0.094 120.617 120.400 0.204 0.000 2.952 127 D HA 0.247 4.887 4.640 0.000 0.000 0.373 127 D C -0.858 175.519 176.300 0.129 0.000 1.360 127 D CA -0.193 53.887 54.000 0.133 0.000 0.788 127 D CB 0.385 41.191 40.800 0.011 0.000 1.192 127 D HN 0.123 nan 8.370 nan 0.000 0.462 128 L N 2.014 123.221 121.223 -0.026 0.000 2.361 128 L HA 0.339 4.679 4.340 0.000 0.000 0.278 128 L C 0.433 177.120 176.870 -0.304 0.000 1.113 128 L CA 0.272 54.946 54.840 -0.277 0.000 0.849 128 L CB 0.359 42.257 42.059 -0.270 0.000 1.155 128 L HN 0.106 nan 8.230 nan 0.000 0.452 129 K N 2.323 122.495 120.400 -0.380 0.000 2.579 129 K HA 0.459 4.780 4.320 0.000 0.000 0.284 129 K C -2.760 173.617 176.600 -0.371 0.000 0.990 129 K CA -1.660 54.266 56.287 -0.601 0.000 0.880 129 K CB 1.397 33.607 32.500 -0.484 0.000 1.488 129 K HN -0.112 nan 8.250 nan 0.000 0.425 130 P HA -0.268 nan 4.420 nan 0.000 0.216 130 P C 0.827 178.060 177.300 -0.112 0.000 1.153 130 P CA 1.459 64.473 63.100 -0.144 0.000 0.858 130 P CB 0.088 31.765 31.700 -0.037 0.000 0.789 131 Q N -1.667 118.067 119.800 -0.110 0.000 2.472 131 Q HA -0.001 4.339 4.340 0.000 0.000 0.208 131 Q C 0.727 176.665 176.000 -0.105 0.000 0.958 131 Q CA 1.028 56.778 55.803 -0.088 0.000 0.932 131 Q CB -0.892 27.801 28.738 -0.075 0.000 1.007 131 Q HN 0.273 nan 8.270 nan 0.000 0.508 132 N N 0.423 119.048 118.700 -0.126 0.000 2.280 132 N HA 0.223 4.963 4.740 0.000 0.000 0.192 132 N C -0.403 175.026 175.510 -0.134 0.000 1.109 132 N CA 0.156 53.138 53.050 -0.113 0.000 0.855 132 N CB 0.571 39.006 38.487 -0.087 0.000 0.974 132 N HN 0.218 nan 8.380 nan 0.000 0.482 133 L N 1.358 122.489 121.223 -0.153 0.000 2.287 133 L HA 0.464 4.804 4.340 0.000 0.000 0.287 133 L C -0.472 176.294 176.870 -0.174 0.000 1.022 133 L CA -0.470 54.268 54.840 -0.170 0.000 0.814 133 L CB 1.502 43.450 42.059 -0.186 0.000 1.217 133 L HN -0.230 nan 8.230 nan 0.000 0.420 134 L N 5.219 126.330 121.223 -0.186 0.000 2.317 134 L HA 0.649 4.989 4.340 0.000 0.000 0.281 134 L C -0.124 176.605 176.870 -0.235 0.000 1.024 134 L CA -0.688 54.031 54.840 -0.201 0.000 0.810 134 L CB 1.965 43.902 42.059 -0.204 0.000 1.240 134 L HN 0.572 nan 8.230 nan 0.000 0.427 135 I N -0.190 120.238 120.570 -0.237 0.000 2.846 135 I HA 0.683 4.853 4.170 0.000 0.000 0.307 135 I C -0.938 175.098 176.117 -0.136 0.000 1.053 135 I CA -0.692 60.464 61.300 -0.239 0.000 1.050 135 I CB 2.192 39.992 38.000 -0.332 0.000 1.239 135 I HN 0.627 nan 8.210 nan 0.000 0.439 136 N N 0.429 119.096 118.700 -0.055 0.000 2.966 136 N HA 0.365 5.105 4.740 0.000 0.000 0.314 136 N C 0.359 175.901 175.510 0.052 0.000 1.397 136 N CA -0.163 52.954 53.050 0.111 0.000 0.776 136 N CB 0.638 39.201 38.487 0.126 0.000 1.576 136 N HN 0.725 nan 8.380 nan 0.000 0.592 137 T N -3.107 111.474 114.554 0.046 0.000 3.023 137 T HA 0.039 4.390 4.350 0.000 0.000 0.266 137 T C 0.707 175.389 174.700 -0.030 0.000 1.093 137 T CA 1.039 63.080 62.100 -0.097 0.000 1.129 137 T CB -0.289 68.444 68.868 -0.226 0.000 0.899 137 T HN 0.557 nan 8.240 nan 0.000 0.491 138 E N 1.092 121.303 120.200 0.020 0.000 2.481 138 E HA 0.358 4.708 4.350 0.000 0.000 0.195 138 E C 1.549 178.170 176.600 0.035 0.000 1.047 138 E CA 0.535 56.948 56.400 0.023 0.000 0.867 138 E CB -0.242 29.478 29.700 0.033 0.000 0.858 138 E HN 0.635 nan 8.360 nan 0.000 0.513 139 G N -0.187 108.646 108.800 0.054 0.000 2.144 139 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 139 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 139 G C 0.319 175.336 174.900 0.195 0.000 0.988 139 G CA -0.141 45.029 45.100 0.115 0.000 0.659 139 G HN 0.478 nan 8.290 nan 0.000 0.522 140 A N -0.289 122.594 122.820 0.105 0.000 2.322 140 A HA 0.826 5.147 4.320 0.000 0.000 0.269 140 A C 0.091 177.658 177.584 -0.029 0.000 1.094 140 A CA 0.158 52.232 52.037 0.062 0.000 0.807 140 A CB 0.900 19.906 19.000 0.010 0.000 1.047 140 A HN 1.378 nan 8.150 nan 0.000 0.487 141 I N 0.492 121.006 120.570 -0.093 0.000 2.647 141 I HA 0.546 4.716 4.170 0.000 0.000 0.295 141 I C -0.920 175.104 176.117 -0.156 0.000 1.078 141 I CA -0.649 60.494 61.300 -0.261 0.000 1.048 141 I CB 1.823 39.506 38.000 -0.529 0.000 1.239 141 I HN 0.708 nan 8.210 nan 0.000 0.421 142 K N 7.287 127.592 120.400 -0.158 0.000 2.464 142 K HA 0.510 4.830 4.320 0.000 0.000 0.253 142 K C -1.470 175.079 176.600 -0.083 0.000 0.933 142 K CA -0.844 55.386 56.287 -0.095 0.000 0.801 142 K CB 2.509 34.965 32.500 -0.075 0.000 1.271 142 K HN 0.499 nan 8.250 nan 0.000 0.430 143 L N 2.312 123.522 121.223 -0.022 0.000 2.410 143 L HA 0.352 4.692 4.340 0.000 0.000 0.273 143 L C 0.228 177.220 176.870 0.205 0.000 1.144 143 L CA -0.070 54.789 54.840 0.031 0.000 0.863 143 L CB 0.647 42.767 42.059 0.101 0.000 1.140 143 L HN 0.760 nan 8.230 nan 0.000 0.463 144 A N 2.202 125.107 122.820 0.143 0.000 2.437 144 A HA 0.581 4.901 4.320 0.000 0.000 0.292 144 A C -0.513 177.216 177.584 0.241 0.000 1.173 144 A CA -0.455 51.683 52.037 0.169 0.000 0.785 144 A CB 1.190 20.159 19.000 -0.052 0.000 1.351 144 A HN 0.713 nan 8.150 nan 0.000 0.431 145 D N -1.464 119.029 120.400 0.154 0.000 3.620 145 D HA -0.145 4.496 4.640 0.000 0.000 0.237 145 D C -0.815 175.503 176.300 0.030 0.000 1.111 145 D CA 0.638 54.686 54.000 0.081 0.000 1.070 145 D CB -1.065 39.730 40.800 -0.010 0.000 0.891 145 D HN 0.401 nan 8.370 nan 0.000 0.412 146 F N 0.436 120.319 119.950 -0.111 0.000 2.660 146 F HA 0.345 4.873 4.527 0.000 0.000 0.297 146 F C 2.226 177.946 175.800 -0.133 0.000 1.132 146 F CA 0.230 58.112 58.000 -0.196 0.000 1.372 146 F CB 0.353 39.309 39.000 -0.072 0.000 1.003 146 F HN 0.354 nan 8.300 nan 0.000 0.524 147 G N 0.136 108.948 108.800 0.020 0.000 2.450 147 G HA2 -0.209 3.752 3.960 0.000 0.000 0.220 147 G HA3 -0.209 3.752 3.960 0.000 0.000 0.220 147 G C 1.454 176.356 174.900 0.004 0.000 1.130 147 G CA 0.691 45.812 45.100 0.034 0.000 0.760 147 G HN 0.416 nan 8.290 nan 0.000 0.557 148 L N 0.607 121.775 121.223 -0.092 0.000 2.667 148 L HA 0.419 4.759 4.340 0.000 0.000 0.232 148 L C 1.447 178.225 176.870 -0.153 0.000 1.138 148 L CA -0.529 54.256 54.840 -0.092 0.000 0.921 148 L CB 0.191 42.177 42.059 -0.120 0.000 1.180 148 L HN 0.181 nan 8.230 nan 0.000 0.487 149 A N 1.038 123.756 122.820 -0.170 0.000 2.462 149 A HA 0.454 4.774 4.320 0.000 0.000 0.243 149 A C 0.095 177.686 177.584 0.012 0.000 1.076 149 A CA 0.125 52.090 52.037 -0.120 0.000 0.773 149 A CB 0.232 19.232 19.000 -0.001 0.000 1.010 149 A HN 0.186 nan 8.150 nan 0.000 0.493 150 R N 0.515 121.040 120.500 0.042 0.000 2.750 150 R HA 0.622 4.962 4.340 0.000 0.000 0.281 150 R C -0.469 175.931 176.300 0.167 0.000 0.972 150 R CA -0.470 55.687 56.100 0.095 0.000 0.912 150 R CB 1.975 32.316 30.300 0.069 0.000 1.187 150 R HN 0.837 nan 8.270 nan 0.000 0.464 151 A N 2.775 125.677 122.820 0.136 0.000 2.320 151 A HA 0.392 4.712 4.320 0.000 0.000 0.287 151 A C 0.101 177.772 177.584 0.145 0.000 1.181 151 A CA -0.431 51.662 52.037 0.092 0.000 0.831 151 A CB -0.404 18.615 19.000 0.032 0.000 1.102 151 A HN 0.655 nan 8.150 nan 0.000 0.513 152 F N 2.017 121.998 119.950 0.051 0.000 2.983 152 F HA 0.484 5.011 4.527 0.000 0.000 0.307 152 F C 1.110 176.926 175.800 0.027 0.000 1.218 152 F CA -0.612 57.414 58.000 0.043 0.000 1.323 152 F CB -0.360 38.660 39.000 0.034 0.000 0.989 152 F HN 0.468 nan 8.300 nan 0.000 0.509 153 G N 0.717 109.483 108.800 -0.057 0.000 2.440 153 G HA2 -0.052 3.909 3.960 0.000 0.000 0.218 153 G HA3 -0.052 3.909 3.960 0.000 0.000 0.218 153 G C 0.460 175.381 174.900 0.035 0.000 1.154 153 G CA 1.015 46.086 45.100 -0.047 0.000 0.767 153 G HN 0.311 nan 8.290 nan 0.000 0.552 154 V N 0.957 120.917 119.914 0.077 0.000 2.581 154 V HA 0.375 4.495 4.120 0.000 0.000 0.303 154 V C -2.195 173.984 176.094 0.141 0.000 1.041 154 V CA -2.106 60.247 62.300 0.088 0.000 0.907 154 V CB 1.882 33.754 31.823 0.081 0.000 0.994 154 V HN -0.060 nan 8.190 nan 0.000 0.442 155 P HA 0.037 nan 4.420 nan 0.000 0.264 155 P C -0.539 176.930 177.300 0.281 0.000 1.183 155 P CA 0.125 63.281 63.100 0.093 0.000 0.763 155 P CB 0.267 31.805 31.700 -0.270 0.000 0.807 156 V N 5.396 125.509 119.914 0.331 0.000 2.408 156 V HA 0.169 4.289 4.120 0.000 0.000 0.267 156 V C 1.011 177.400 176.094 0.491 0.000 1.047 156 V CA -0.249 62.272 62.300 0.369 0.000 0.937 156 V CB -0.001 31.987 31.823 0.275 0.000 0.999 156 V HN 0.457 nan 8.190 nan 0.000 0.472 157 R N 2.835 123.571 120.500 0.393 0.000 2.490 157 R HA 0.407 4.747 4.340 0.000 0.000 0.280 157 R C 0.506 176.988 176.300 0.303 0.000 1.077 157 R CA -0.362 55.857 56.100 0.198 0.000 1.065 157 R CB 0.515 30.852 30.300 0.062 0.000 1.003 157 R HN 0.804 nan 8.270 nan 0.000 0.470 158 T N -0.446 114.160 114.554 0.087 0.000 2.910 158 T HA 0.180 4.530 4.350 0.000 0.000 0.293 158 T C -0.186 174.690 174.700 0.293 0.000 1.015 158 T CA -0.596 61.560 62.100 0.093 0.000 1.094 158 T CB 0.448 69.147 68.868 -0.281 0.000 0.968 158 T HN 0.220 nan 8.240 nan 0.000 0.521 159 Y N 1.754 122.097 120.300 0.071 0.000 2.359 159 Y HA 0.256 4.806 4.550 0.000 0.000 0.334 159 Y C 2.043 177.901 175.900 -0.070 0.000 1.058 159 Y CA -1.317 56.802 58.100 0.033 0.000 1.244 159 Y CB 0.066 38.589 38.460 0.105 0.000 1.187 159 Y HN 0.813 nan 8.280 nan 0.000 0.510 160 T N 1.565 116.085 114.554 -0.056 0.000 2.777 160 T HA -0.116 4.234 4.350 0.000 0.000 0.266 160 T C 0.282 174.817 174.700 -0.275 0.000 1.040 160 T CA 1.296 63.239 62.100 -0.262 0.000 1.141 160 T CB -0.199 68.364 68.868 -0.509 0.000 0.868 160 T HN 0.483 nan 8.240 nan 0.000 0.444 161 H N 1.950 121.082 119.070 0.102 0.000 2.680 161 H HA 0.516 5.073 4.556 0.002 0.000 0.260 161 H C -0.242 175.184 175.328 0.163 0.000 1.328 161 H CA -0.872 55.235 56.048 0.099 0.000 1.269 161 H CB 0.033 29.833 29.762 0.064 0.000 1.446 161 H HN 0.251 nan 8.280 nan 0.000 0.527 162 E N 1.560 121.899 120.200 0.232 0.000 2.502 162 E HA -0.025 4.325 4.350 0.000 0.000 0.261 162 E C 0.403 177.117 176.600 0.189 0.000 0.974 162 E CA 0.076 56.600 56.400 0.207 0.000 0.936 162 E CB 0.905 30.678 29.700 0.121 0.000 0.926 162 E HN 0.375 nan 8.360 nan 0.000 0.459 163 V N 5.430 125.460 119.914 0.192 0.000 3.043 163 V HA 0.206 4.326 4.120 0.000 0.000 0.357 163 V C -0.154 175.984 176.094 0.073 0.000 1.372 163 V CA -0.065 62.318 62.300 0.139 0.000 1.214 163 V CB 0.596 32.530 31.823 0.185 0.000 1.224 163 V HN 0.464 nan 8.190 nan 0.000 0.507 164 V N 1.149 121.099 119.914 0.061 0.000 2.887 164 V HA 0.395 4.515 4.120 0.000 0.000 0.370 164 V C 0.482 176.614 176.094 0.063 0.000 1.322 164 V CA 0.832 63.153 62.300 0.035 0.000 1.267 164 V CB -0.482 31.344 31.823 0.005 0.000 1.344 164 V HN 0.864 nan 8.190 nan 0.000 0.573 165 T N -0.437 114.146 114.554 0.050 0.000 0.541 165 T HA -0.191 4.160 4.350 0.000 0.000 0.774 165 T C 0.028 174.788 174.700 0.100 0.000 0.992 165 T CA 0.980 63.116 62.100 0.060 0.000 4.077 165 T CB -0.281 68.664 68.868 0.128 0.000 2.303 165 T HN 0.259 nan 8.240 nan 0.000 0.398 166 L N 1.465 122.750 121.223 0.103 0.000 2.519 166 L HA 0.438 4.779 4.340 0.000 0.000 0.194 166 L C 1.858 178.913 176.870 0.308 0.000 1.072 166 L CA 0.959 55.909 54.840 0.182 0.000 0.845 166 L CB -0.518 41.659 42.059 0.197 0.000 1.138 166 L HN 0.837 nan 8.230 nan 0.000 0.487 167 W N -0.094 121.181 121.300 -0.041 0.000 2.325 167 W HA -0.195 4.466 4.660 0.000 0.000 0.299 167 W C 1.636 177.985 176.519 -0.285 0.000 1.215 167 W CA 1.003 58.198 57.345 -0.250 0.000 1.244 167 W CB -1.119 27.997 29.460 -0.574 0.000 1.140 167 W HN 0.218 nan 8.180 nan 0.000 0.523 168 Y N -0.835 119.715 120.300 0.416 0.000 2.658 168 Y HA 0.285 4.835 4.550 0.000 0.000 0.276 168 Y C 1.114 177.243 175.900 0.382 0.000 1.167 168 Y CA -0.532 57.798 58.100 0.384 0.000 1.230 168 Y CB -0.439 38.177 38.460 0.261 0.000 1.144 168 Y HN -0.318 nan 8.280 nan 0.000 0.529 169 R N 1.582 122.298 120.500 0.360 0.000 2.349 169 R HA 0.655 4.996 4.340 0.000 0.000 0.299 169 R C -0.019 176.211 176.300 -0.117 0.000 1.027 169 R CA -0.421 55.775 56.100 0.160 0.000 0.958 169 R CB 0.673 31.031 30.300 0.096 0.000 1.047 169 R HN 0.249 nan 8.270 nan 0.000 0.468 170 A N 5.620 128.241 122.820 -0.332 0.000 2.386 170 A HA 0.260 4.580 4.320 0.000 0.000 0.248 170 A C -1.690 175.516 177.584 -0.629 0.000 1.082 170 A CA -1.327 50.157 52.037 -0.921 0.000 0.789 170 A CB 0.257 18.969 19.000 -0.479 0.000 1.025 170 A HN 0.716 nan 8.150 nan 0.000 0.490 171 P HA -0.147 nan 4.420 nan 0.000 0.223 171 P C 0.992 178.332 177.300 0.067 0.000 1.151 171 P CA 1.280 64.240 63.100 -0.234 0.000 0.787 171 P CB 0.133 31.808 31.700 -0.041 0.000 0.788 172 E N 0.819 121.038 120.200 0.030 0.000 2.106 172 E HA -0.126 4.225 4.350 0.000 0.000 0.192 172 E C 2.096 178.730 176.600 0.057 0.000 0.984 172 E CA 0.927 57.470 56.400 0.238 0.000 0.806 172 E CB -1.221 28.574 29.700 0.158 0.000 0.750 172 E HN 0.275 nan 8.360 nan 0.000 0.458 173 I N 1.160 121.684 120.570 -0.077 0.000 2.226 173 I HA -0.247 3.923 4.170 0.000 0.000 0.245 173 I C 2.694 178.766 176.117 -0.076 0.000 1.100 173 I CA 0.922 62.140 61.300 -0.137 0.000 1.374 173 I CB -0.260 37.635 38.000 -0.175 0.000 1.057 173 I HN 0.015 nan 8.210 nan 0.000 0.413 174 L N 0.012 121.203 121.223 -0.054 0.000 2.131 174 L HA -0.182 4.158 4.340 0.000 0.000 0.210 174 L C 2.056 178.937 176.870 0.019 0.000 1.092 174 L CA 1.197 56.016 54.840 -0.034 0.000 0.759 174 L CB -0.307 41.708 42.059 -0.073 0.000 0.903 174 L HN 0.275 nan 8.230 nan 0.000 0.435 175 L N -0.490 120.777 121.223 0.074 0.000 2.611 175 L HA 0.201 4.541 4.340 0.000 0.000 0.229 175 L C 1.042 177.953 176.870 0.069 0.000 1.137 175 L CA 0.324 55.236 54.840 0.120 0.000 0.901 175 L CB -0.133 42.029 42.059 0.171 0.000 1.098 175 L HN 0.393 nan 8.230 nan 0.000 0.456 176 G N -0.377 108.435 108.800 0.021 0.000 2.203 176 G HA2 -0.264 3.697 3.960 0.000 0.000 0.231 176 G HA3 -0.264 3.697 3.960 0.000 0.000 0.231 176 G C 0.156 175.036 174.900 -0.033 0.000 1.058 176 G CA -0.126 44.964 45.100 -0.015 0.000 0.781 176 G HN 0.284 nan 8.290 nan 0.000 0.496 177 C N -0.113 119.166 119.300 -0.034 0.000 2.657 177 C HA 0.433 4.893 4.460 0.000 0.000 0.420 177 C C 2.215 177.129 174.990 -0.126 0.000 1.323 177 C CA 0.748 59.742 59.018 -0.040 0.000 1.894 177 C CB 0.637 28.372 27.740 -0.009 0.000 2.681 177 C HN 0.658 nan 8.230 nan 0.000 0.613 178 K N 1.841 122.157 120.400 -0.141 0.000 2.228 178 K HA 0.064 4.385 4.320 0.000 0.000 0.202 178 K C -0.584 175.678 176.600 -0.563 0.000 1.051 178 K CA 1.112 57.183 56.287 -0.360 0.000 0.960 178 K CB 0.139 32.387 32.500 -0.420 0.000 0.743 178 K HN 0.772 nan 8.250 nan 0.000 0.458 179 Y N -1.503 118.771 120.300 -0.045 0.000 2.545 179 Y HA 0.282 4.833 4.550 0.001 0.000 0.348 179 Y C -0.390 175.460 175.900 -0.083 0.000 1.002 179 Y CA -1.319 56.775 58.100 -0.009 0.000 1.039 179 Y CB 0.889 39.372 38.460 0.038 0.000 1.271 179 Y HN -0.184 nan 8.280 nan 0.000 0.467 180 Y N 0.647 121.032 120.300 0.142 0.000 2.344 180 Y HA 0.556 5.106 4.550 0.000 0.000 0.330 180 Y C 0.653 176.530 175.900 -0.038 0.000 1.330 180 Y CA 0.208 58.322 58.100 0.023 0.000 1.479 180 Y CB 1.385 39.834 38.460 -0.019 0.000 1.428 180 Y HN 0.651 nan 8.280 nan 0.000 0.544 181 S N -2.617 113.122 115.700 0.064 0.000 2.672 181 S HA 0.174 4.644 4.470 0.000 0.000 0.271 181 S C 0.363 174.795 174.600 -0.279 0.000 1.171 181 S CA -0.281 57.820 58.200 -0.166 0.000 0.817 181 S CB 0.782 63.915 63.200 -0.112 0.000 1.150 181 S HN 0.698 nan 8.310 nan 0.000 0.478 182 T N -1.756 112.509 114.554 -0.483 0.000 2.977 182 T HA 0.030 4.380 4.350 0.000 0.000 0.271 182 T C 1.843 176.422 174.700 -0.202 0.000 1.105 182 T CA 1.220 62.948 62.100 -0.619 0.000 1.116 182 T CB -0.847 67.519 68.868 -0.838 0.000 0.878 182 T HN 1.057 nan 8.240 nan 0.000 0.509 183 A N 1.790 124.555 122.820 -0.091 0.000 2.015 183 A HA 0.136 4.456 4.320 0.000 0.000 0.219 183 A C 2.649 180.301 177.584 0.112 0.000 1.163 183 A CA 1.409 53.462 52.037 0.026 0.000 0.646 183 A CB -0.953 18.050 19.000 0.006 0.000 0.806 183 A HN 0.810 nan 8.150 nan 0.000 0.448 184 V N -2.200 117.772 119.914 0.097 0.000 2.626 184 V HA -0.164 3.956 4.120 0.000 0.000 0.252 184 V C 1.560 177.787 176.094 0.223 0.000 1.067 184 V CA 2.371 64.769 62.300 0.165 0.000 1.081 184 V CB -0.693 31.240 31.823 0.183 0.000 0.686 184 V HN 0.360 nan 8.190 nan 0.000 0.468 185 D N 0.532 121.044 120.400 0.187 0.000 2.162 185 D HA 0.014 4.654 4.640 0.000 0.000 0.203 185 D C 2.185 178.602 176.300 0.194 0.000 0.967 185 D CA 1.168 55.286 54.000 0.197 0.000 0.840 185 D CB -0.011 40.958 40.800 0.280 0.000 0.972 185 D HN 0.411 nan 8.370 nan 0.000 0.482 186 I N 0.429 121.127 120.570 0.213 0.000 2.252 186 I HA -0.208 3.962 4.170 0.000 0.000 0.245 186 I C 2.347 178.583 176.117 0.198 0.000 1.102 186 I CA 0.706 62.113 61.300 0.179 0.000 1.385 186 I CB -0.974 37.123 38.000 0.162 0.000 1.064 186 I HN 0.267 nan 8.210 nan 0.000 0.414 187 W N 2.209 123.566 121.300 0.095 0.000 2.355 187 W HA -0.209 4.452 4.660 0.001 0.000 0.309 187 W C 2.551 179.168 176.519 0.163 0.000 1.206 187 W CA 1.812 59.227 57.345 0.115 0.000 1.284 187 W CB -0.369 29.148 29.460 0.095 0.000 1.145 187 W HN 0.101 nan 8.180 nan 0.000 0.502 188 S N 1.258 117.216 115.700 0.430 0.000 2.383 188 S HA -0.231 4.239 4.470 0.000 0.000 0.229 188 S C 1.696 176.402 174.600 0.176 0.000 1.030 188 S CA 1.544 59.950 58.200 0.342 0.000 1.002 188 S CB -0.786 62.568 63.200 0.255 0.000 0.829 188 S HN 0.187 nan 8.310 nan 0.000 0.467 189 L N 1.859 123.146 121.223 0.106 0.000 2.156 189 L HA 0.147 4.487 4.340 0.000 0.000 0.208 189 L C 2.305 179.232 176.870 0.094 0.000 1.095 189 L CA 1.406 56.285 54.840 0.064 0.000 0.770 189 L CB -1.332 40.747 42.059 0.033 0.000 0.914 189 L HN 0.322 nan 8.230 nan 0.000 0.439 190 G N -1.355 107.474 108.800 0.049 0.000 2.440 190 G HA2 -0.281 3.680 3.960 0.000 0.000 0.218 190 G HA3 -0.281 3.680 3.960 0.000 0.000 0.218 190 G C 1.624 176.501 174.900 -0.039 0.000 1.154 190 G CA 1.065 46.171 45.100 0.010 0.000 0.767 190 G HN 0.500 nan 8.290 nan 0.000 0.552 191 C N 0.170 119.431 119.300 -0.066 0.000 2.425 191 C HA 0.102 4.562 4.460 0.000 0.000 0.277 191 C C 2.801 177.860 174.990 0.115 0.000 1.280 191 C CA 0.352 59.360 59.018 -0.018 0.000 1.744 191 C CB -0.887 26.953 27.740 0.167 0.000 1.989 191 C HN 0.465 nan 8.230 nan 0.000 0.491 192 I N -0.217 120.471 120.570 0.196 0.000 2.500 192 I HA -0.122 4.048 4.170 0.000 0.000 0.252 192 I C 2.380 178.615 176.117 0.198 0.000 1.142 192 I CA 1.056 62.465 61.300 0.183 0.000 1.451 192 I CB -0.456 37.589 38.000 0.075 0.000 1.093 192 I HN 0.239 nan 8.210 nan 0.000 0.430 193 F N 2.379 122.334 119.950 0.009 0.000 2.069 193 F HA -0.234 4.293 4.527 0.000 0.000 0.298 193 F C 2.471 178.243 175.800 -0.046 0.000 1.113 193 F CA 1.504 59.505 58.000 0.002 0.000 1.214 193 F CB -0.868 38.116 39.000 -0.027 0.000 0.978 193 F HN 0.024 nan 8.300 nan 0.000 0.474 194 A N -0.284 122.394 122.820 -0.237 0.000 1.972 194 A HA -0.229 4.091 4.320 0.000 0.000 0.219 194 A C 2.271 179.709 177.584 -0.242 0.000 1.169 194 A CA 1.712 53.505 52.037 -0.406 0.000 0.635 194 A CB -1.002 17.723 19.000 -0.458 0.000 0.810 194 A HN 0.601 nan 8.150 nan 0.000 0.446 195 E N -0.734 119.402 120.200 -0.105 0.000 2.106 195 E HA -0.125 4.225 4.350 0.000 0.000 0.192 195 E C 1.986 178.581 176.600 -0.007 0.000 0.984 195 E CA 1.024 57.398 56.400 -0.044 0.000 0.806 195 E CB -0.159 29.587 29.700 0.076 0.000 0.750 195 E HN 0.666 nan 8.360 nan 0.000 0.458 196 M N -0.178 119.452 119.600 0.050 0.000 2.229 196 M HA -0.124 4.356 4.480 0.000 0.000 0.264 196 M C 2.094 178.406 176.300 0.021 0.000 1.063 196 M CA 0.781 56.130 55.300 0.081 0.000 1.114 196 M CB 0.259 32.977 32.600 0.197 0.000 1.387 196 M HN 0.082 nan 8.290 nan 0.000 0.420 197 V N -0.362 119.524 119.914 -0.047 0.000 2.379 197 V HA -0.151 3.969 4.120 0.000 0.000 0.243 197 V C 2.402 178.427 176.094 -0.114 0.000 1.035 197 V CA 2.150 64.395 62.300 -0.093 0.000 1.035 197 V CB -0.805 30.891 31.823 -0.212 0.000 0.673 197 V HN 0.574 nan 8.190 nan 0.000 0.457 198 T N -2.669 111.795 114.554 -0.151 0.000 3.107 198 T HA 0.067 4.417 4.350 0.000 0.000 0.249 198 T C 1.038 175.667 174.700 -0.118 0.000 1.096 198 T CA 0.039 62.048 62.100 -0.152 0.000 1.012 198 T CB -0.177 68.568 68.868 -0.206 0.000 0.977 198 T HN 0.506 nan 8.240 nan 0.000 0.527 199 R N 0.285 120.731 120.500 -0.090 0.000 3.953 199 R HA -0.186 4.154 4.340 0.000 0.000 0.340 199 R C 0.084 176.344 176.300 -0.066 0.000 1.195 199 R CA 1.270 57.329 56.100 -0.069 0.000 0.929 199 R CB -2.153 28.105 30.300 -0.071 0.000 1.402 199 R HN 0.825 nan 8.270 nan 0.000 0.540 200 R N -1.194 119.253 120.500 -0.089 0.000 2.710 200 R HA 0.691 5.031 4.340 0.000 0.000 0.270 200 R C -1.038 175.176 176.300 -0.142 0.000 1.021 200 R CA -0.246 55.795 56.100 -0.098 0.000 0.889 200 R CB 1.195 31.417 30.300 -0.130 0.000 1.243 200 R HN 0.065 nan 8.270 nan 0.000 0.464 201 A N 2.591 125.318 122.820 -0.154 0.000 2.531 201 A HA 0.140 4.460 4.320 0.000 0.000 0.236 201 A C 0.793 178.116 177.584 -0.435 0.000 1.062 201 A CA -0.450 51.431 52.037 -0.260 0.000 0.760 201 A CB 0.131 18.864 19.000 -0.445 0.000 0.995 201 A HN 0.822 nan 8.150 nan 0.000 0.501 202 L N 0.799 121.707 121.223 -0.526 0.000 2.049 202 L HA 0.077 4.418 4.340 0.000 0.000 0.203 202 L C -0.024 176.293 176.870 -0.922 0.000 1.074 202 L CA 1.166 55.508 54.840 -0.830 0.000 0.749 202 L CB -0.072 41.304 42.059 -1.138 0.000 0.907 202 L HN 0.750 nan 8.230 nan 0.000 0.439 203 F N 0.376 120.094 119.950 -0.387 0.000 2.531 203 F HA 0.324 4.851 4.527 0.000 0.000 0.333 203 F C -2.182 173.206 175.800 -0.687 0.000 1.292 203 F CA -2.874 54.893 58.000 -0.389 0.000 1.184 203 F CB 0.122 39.013 39.000 -0.181 0.000 1.426 203 F HN -0.069 nan 8.300 nan 0.000 0.559 204 P HA 0.179 nan 4.420 nan 0.000 0.238 204 P C 0.594 177.497 177.300 -0.662 0.000 1.794 204 P CA 0.288 62.403 63.100 -1.641 0.000 1.088 204 P CB 0.586 31.418 31.700 -1.447 0.000 1.923 205 G N 1.587 110.199 108.800 -0.313 0.000 2.599 205 G HA2 0.150 4.110 3.960 0.000 0.000 0.264 205 G HA3 0.150 4.110 3.960 0.000 0.000 0.264 205 G C 0.237 175.256 174.900 0.199 0.000 1.200 205 G CA -0.345 44.756 45.100 0.002 0.000 0.896 205 G HN 0.233 nan 8.290 nan 0.000 0.536 206 D N -1.367 119.096 120.400 0.105 0.000 2.474 206 D HA 0.161 4.801 4.640 0.000 0.000 0.213 206 D C 0.881 177.219 176.300 0.063 0.000 1.120 206 D CA 0.583 54.650 54.000 0.112 0.000 0.836 206 D CB 0.806 41.650 40.800 0.074 0.000 1.019 206 D HN 0.466 nan 8.370 nan 0.000 0.507 207 S N -1.029 114.689 115.700 0.030 0.000 2.636 207 S HA 0.273 4.743 4.470 0.000 0.000 0.268 207 S C 0.586 175.168 174.600 -0.029 0.000 1.159 207 S CA -0.640 57.560 58.200 0.001 0.000 0.815 207 S CB 2.251 65.436 63.200 -0.026 0.000 1.130 207 S HN -0.291 nan 8.310 nan 0.000 0.471 208 E N 0.348 120.526 120.200 -0.037 0.000 2.049 208 E HA -0.103 4.247 4.350 0.000 0.000 0.198 208 E C 1.686 178.194 176.600 -0.154 0.000 1.007 208 E CA 1.809 58.170 56.400 -0.064 0.000 0.809 208 E CB -0.311 29.365 29.700 -0.040 0.000 0.749 208 E HN 0.585 nan 8.360 nan 0.000 0.450 209 I N 0.679 121.126 120.570 -0.206 0.000 2.394 209 I HA -0.198 3.972 4.170 0.000 0.000 0.251 209 I C 1.666 177.467 176.117 -0.527 0.000 1.136 209 I CA 1.351 62.404 61.300 -0.412 0.000 1.425 209 I CB -0.101 37.648 38.000 -0.418 0.000 1.079 209 I HN 0.039 nan 8.210 nan 0.000 0.425 210 D N -0.469 119.756 120.400 -0.292 0.000 2.144 210 D HA -0.256 4.384 4.640 0.000 0.000 0.200 210 D C 2.132 178.340 176.300 -0.154 0.000 0.978 210 D CA 1.118 55.005 54.000 -0.188 0.000 0.833 210 D CB -0.032 40.721 40.800 -0.080 0.000 0.961 210 D HN 0.344 nan 8.370 nan 0.000 0.470 211 Q N 0.025 119.736 119.800 -0.148 0.000 2.050 211 Q HA -0.060 4.280 4.340 0.000 0.000 0.202 211 Q C 2.247 178.096 176.000 -0.251 0.000 0.980 211 Q CA 1.276 57.001 55.803 -0.131 0.000 0.840 211 Q CB -0.518 28.182 28.738 -0.063 0.000 0.898 211 Q HN 0.391 nan 8.270 nan 0.000 0.424 212 L N -0.707 120.305 121.223 -0.353 0.000 2.042 212 L HA -0.172 4.168 4.340 0.000 0.000 0.210 212 L C 1.964 178.427 176.870 -0.678 0.000 1.076 212 L CA 0.947 55.418 54.840 -0.614 0.000 0.749 212 L CB -0.341 41.302 42.059 -0.694 0.000 0.893 212 L HN 0.290 nan 8.230 nan 0.000 0.432 213 F N -0.048 119.573 119.950 -0.547 0.000 2.325 213 F HA -0.087 4.440 4.527 0.001 0.000 0.299 213 F C 2.614 178.183 175.800 -0.385 0.000 1.090 213 F CA 0.865 58.665 58.000 -0.334 0.000 1.392 213 F CB -0.707 38.260 39.000 -0.054 0.000 1.053 213 F HN 0.004 nan 8.300 nan 0.000 0.521 214 R N -0.153 120.266 120.500 -0.134 0.000 2.115 214 R HA -0.050 4.290 4.340 0.000 0.000 0.226 214 R C 2.221 178.424 176.300 -0.161 0.000 1.100 214 R CA 1.007 57.029 56.100 -0.130 0.000 0.980 214 R CB -0.298 29.974 30.300 -0.048 0.000 0.875 214 R HN 0.257 nan 8.270 nan 0.000 0.445 215 I N -0.045 120.289 120.570 -0.393 0.000 2.202 215 I HA -0.245 3.925 4.170 0.000 0.000 0.242 215 I C 1.637 177.792 176.117 0.062 0.000 1.091 215 I CA 1.091 62.047 61.300 -0.574 0.000 1.368 215 I CB -0.191 37.521 38.000 -0.480 0.000 1.058 215 I HN 0.044 nan 8.210 nan 0.000 0.410 216 F N 0.868 120.823 119.950 0.008 0.000 2.234 216 F HA -0.105 4.423 4.527 0.001 0.000 0.299 216 F C 2.614 178.406 175.800 -0.013 0.000 1.087 216 F CA 1.067 59.156 58.000 0.149 0.000 1.340 216 F CB -1.115 38.051 39.000 0.276 0.000 1.031 216 F HN 0.029 nan 8.300 nan 0.000 0.500 217 R N -0.404 119.979 120.500 -0.195 0.000 2.148 217 R HA -0.093 4.248 4.340 0.000 0.000 0.227 217 R C 1.676 177.884 176.300 -0.154 0.000 1.103 217 R CA 1.643 57.422 56.100 -0.536 0.000 0.983 217 R CB -0.080 29.772 30.300 -0.747 0.000 0.874 217 R HN 0.179 nan 8.270 nan 0.000 0.451 218 T N 0.028 114.597 114.554 0.025 0.000 3.021 218 T HA 0.139 4.489 4.350 0.000 0.000 0.245 218 T C 1.404 176.196 174.700 0.152 0.000 1.028 218 T CA 0.401 62.555 62.100 0.090 0.000 1.139 218 T CB 0.251 69.248 68.868 0.215 0.000 0.884 218 T HN 0.122 nan 8.240 nan 0.000 0.457 219 L N 0.705 122.062 121.223 0.224 0.000 2.607 219 L HA 0.385 4.725 4.340 0.000 0.000 0.228 219 L C 1.145 178.214 176.870 0.332 0.000 1.123 219 L CA -0.244 54.745 54.840 0.247 0.000 0.890 219 L CB -0.470 41.654 42.059 0.109 0.000 1.103 219 L HN 0.431 nan 8.230 nan 0.000 0.468 220 G N 0.453 109.449 108.800 0.326 0.000 2.712 220 G HA2 -0.201 3.759 3.960 0.000 0.000 0.686 220 G HA3 -0.201 3.759 3.960 0.000 0.000 0.686 220 G C -0.240 174.795 174.900 0.226 0.000 1.321 220 G CA -0.801 44.473 45.100 0.289 0.000 0.813 220 G HN -0.019 nan 8.290 nan 0.000 0.599 221 T N 4.397 118.972 114.554 0.034 0.000 2.834 221 T HA 0.490 4.840 4.350 0.000 0.000 0.298 221 T C -1.347 173.123 174.700 -0.383 0.000 0.966 221 T CA 0.150 62.002 62.100 -0.414 0.000 1.141 221 T CB 1.149 69.853 68.868 -0.274 0.000 0.905 221 T HN 0.654 nan 8.240 nan 0.000 0.535 222 P HA 0.369 nan 4.420 nan 0.000 0.278 222 P C -0.946 176.207 177.300 -0.245 0.000 1.238 222 P CA -0.486 62.340 63.100 -0.455 0.000 0.794 222 P CB 0.903 32.200 31.700 -0.673 0.000 0.955 223 D N -0.665 119.650 120.400 -0.141 0.000 2.758 223 D HA 0.184 4.824 4.640 0.000 0.000 0.279 223 D C 0.763 176.996 176.300 -0.111 0.000 1.111 223 D CA -0.616 53.307 54.000 -0.129 0.000 1.109 223 D CB 0.226 40.983 40.800 -0.072 0.000 1.428 223 D HN 0.145 nan 8.370 nan 0.000 0.586 224 E N -0.523 119.607 120.200 -0.117 0.000 2.338 224 E HA -0.034 4.316 4.350 0.000 0.000 0.197 224 E C 1.921 178.518 176.600 -0.006 0.000 1.007 224 E CA 0.447 56.794 56.400 -0.088 0.000 0.849 224 E CB 0.022 29.662 29.700 -0.100 0.000 0.774 224 E HN 0.325 nan 8.360 nan 0.000 0.506 225 V N 0.793 120.712 119.914 0.009 0.000 2.255 225 V HA -0.201 3.919 4.120 0.000 0.000 0.243 225 V C 2.503 178.653 176.094 0.092 0.000 1.038 225 V CA 1.386 63.711 62.300 0.042 0.000 1.008 225 V CB -0.569 31.273 31.823 0.032 0.000 0.645 225 V HN 0.072 nan 8.190 nan 0.000 0.449 226 V N -2.207 117.773 119.914 0.110 0.000 2.548 226 V HA -0.104 4.016 4.120 0.000 0.000 0.249 226 V C 0.842 177.117 176.094 0.303 0.000 1.055 226 V CA 1.131 63.539 62.300 0.179 0.000 1.065 226 V CB -0.347 31.577 31.823 0.169 0.000 0.681 226 V HN 0.734 nan 8.190 nan 0.000 0.462 227 W N 3.016 124.329 121.300 0.023 0.000 2.362 227 W HA 0.452 5.112 4.660 0.000 0.000 0.286 227 W C -3.173 173.331 176.519 -0.025 0.000 1.036 227 W CA -3.271 54.091 57.345 0.029 0.000 1.236 227 W CB 0.723 30.194 29.460 0.017 0.000 1.142 227 W HN -0.011 nan 8.180 nan 0.000 0.317 228 P HA 0.280 nan 4.420 nan 0.000 0.267 228 P C 0.881 178.146 177.300 -0.059 0.000 1.209 228 P CA 1.767 64.889 63.100 0.036 0.000 0.763 228 P CB 1.139 32.882 31.700 0.071 0.000 0.816 229 G N 2.119 110.797 108.800 -0.203 0.000 2.218 229 G HA2 -0.312 3.648 3.960 0.000 0.000 0.216 229 G HA3 -0.312 3.648 3.960 0.000 0.000 0.216 229 G C 0.814 175.420 174.900 -0.490 0.000 0.994 229 G CA 0.157 45.105 45.100 -0.253 0.000 0.637 229 G HN 0.396 nan 8.290 nan 0.000 0.505 230 V N -0.154 119.275 119.914 -0.809 0.000 2.278 230 V HA -0.157 3.963 4.120 0.000 0.000 0.251 230 V C 2.827 178.349 176.094 -0.953 0.000 1.062 230 V CA 3.239 64.884 62.300 -1.091 0.000 1.038 230 V CB -1.920 29.249 31.823 -1.091 0.000 0.646 230 V HN 1.142 nan 8.190 nan 0.000 0.447 231 T N -0.880 113.121 114.554 -0.922 0.000 3.160 231 T HA 0.079 4.429 4.350 0.000 0.000 0.257 231 T C 1.201 175.633 174.700 -0.447 0.000 1.147 231 T CA 0.787 62.252 62.100 -1.059 0.000 1.064 231 T CB -0.417 68.057 68.868 -0.657 0.000 0.949 231 T HN 0.830 nan 8.240 nan 0.000 0.526 232 S N -0.187 115.311 115.700 -0.337 0.000 2.651 232 S HA 0.483 4.953 4.470 0.000 0.000 0.246 232 S C 0.106 174.632 174.600 -0.124 0.000 1.039 232 S CA -0.886 57.214 58.200 -0.167 0.000 1.013 232 S CB -0.369 62.752 63.200 -0.131 0.000 0.861 232 S HN 0.388 nan 8.310 nan 0.000 0.485 233 M N 1.834 121.350 119.600 -0.140 0.000 2.367 233 M HA 0.382 4.863 4.480 0.000 0.000 0.339 233 M C -1.802 174.511 176.300 0.023 0.000 1.177 233 M CA -2.353 52.909 55.300 -0.062 0.000 1.068 233 M CB 1.340 33.880 32.600 -0.101 0.000 1.602 233 M HN -0.067 nan 8.290 nan 0.000 0.457 234 P HA -0.190 nan 4.420 nan 0.000 0.216 234 P C 0.147 177.475 177.300 0.046 0.000 1.157 234 P CA 1.535 64.646 63.100 0.019 0.000 0.880 234 P CB 0.159 31.860 31.700 0.002 0.000 0.791 235 D N -3.401 117.048 120.400 0.081 0.000 2.339 235 D HA 0.014 4.654 4.640 0.000 0.000 0.217 235 D C 0.243 176.661 176.300 0.196 0.000 1.050 235 D CA -0.068 53.997 54.000 0.110 0.000 0.856 235 D CB -0.593 40.270 40.800 0.104 0.000 0.922 235 D HN 0.234 nan 8.370 nan 0.000 0.518 236 Y N 1.904 122.242 120.300 0.064 0.000 2.319 236 Y HA 0.218 4.768 4.550 0.001 0.000 0.328 236 Y C -0.084 175.659 175.900 -0.262 0.000 1.133 236 Y CA -0.143 57.995 58.100 0.063 0.000 1.265 236 Y CB 0.508 38.974 38.460 0.010 0.000 1.218 236 Y HN -0.368 nan 8.280 nan 0.000 0.508 237 K N 8.033 127.465 120.400 -1.613 0.000 2.397 237 K HA 0.256 4.576 4.320 0.000 0.000 0.253 237 K C -2.190 173.523 176.600 -1.479 0.000 0.932 237 K CA -1.948 53.540 56.287 -1.331 0.000 0.795 237 K CB 2.054 33.909 32.500 -1.076 0.000 1.159 237 K HN 0.399 nan 8.250 nan 0.000 0.424 238 P HA -0.152 nan 4.420 nan 0.000 0.231 238 P C 0.667 177.774 177.300 -0.322 0.000 1.158 238 P CA 1.027 63.913 63.100 -0.356 0.000 0.763 238 P CB 0.197 31.811 31.700 -0.142 0.000 0.805 239 S N -2.088 113.378 115.700 -0.391 0.000 2.562 239 S HA 0.026 4.497 4.470 0.000 0.000 0.221 239 S C 0.661 175.195 174.600 -0.111 0.000 0.975 239 S CA -0.475 57.595 58.200 -0.218 0.000 0.918 239 S CB -1.030 62.073 63.200 -0.162 0.000 0.772 239 S HN -0.170 nan 8.310 nan 0.000 0.531 240 F N 3.854 123.706 119.950 -0.163 0.000 2.629 240 F HA 0.296 4.823 4.527 -0.000 0.000 0.377 240 F C -2.006 173.596 175.800 -0.329 0.000 1.101 240 F CA -2.546 55.366 58.000 -0.147 0.000 1.301 240 F CB -0.851 38.104 39.000 -0.075 0.000 1.062 240 F HN 0.072 nan 8.300 nan 0.000 0.583 241 P HA 0.071 nan 4.420 nan 0.000 0.269 241 P C -0.852 176.014 177.300 -0.723 0.000 1.209 241 P CA -0.233 62.414 63.100 -0.755 0.000 0.776 241 P CB 0.421 31.236 31.700 -1.475 0.000 0.876 242 K N 2.558 122.632 120.400 -0.544 0.000 2.244 242 K HA 0.189 4.509 4.320 0.000 0.000 0.263 242 K C -0.298 176.136 176.600 -0.276 0.000 1.103 242 K CA -0.334 55.764 56.287 -0.314 0.000 0.966 242 K CB 0.282 32.676 32.500 -0.177 0.000 1.429 242 K HN 0.465 nan 8.250 nan 0.000 0.434 243 W N 0.874 122.138 121.300 -0.060 0.000 2.213 243 W HA 0.467 5.127 4.660 -0.000 0.000 0.356 243 W C 0.395 176.911 176.519 -0.005 0.000 1.273 243 W CA -1.077 56.255 57.345 -0.023 0.000 1.391 243 W CB 0.879 30.340 29.460 0.003 0.000 1.187 243 W HN 0.337 nan 8.180 nan 0.000 0.649 244 A N 1.539 124.532 122.820 0.288 0.000 2.324 244 A HA 0.520 4.840 4.320 0.000 0.000 0.330 244 A C -0.111 177.570 177.584 0.162 0.000 1.165 244 A CA -0.868 51.271 52.037 0.170 0.000 0.813 244 A CB 0.759 19.834 19.000 0.125 0.000 1.197 244 A HN 0.625 nan 8.150 nan 0.000 0.484 245 R N 2.296 122.880 120.500 0.141 0.000 2.404 245 R HA 0.109 4.449 4.340 0.000 0.000 0.315 245 R C -0.228 176.145 176.300 0.121 0.000 1.032 245 R CA 0.159 56.347 56.100 0.148 0.000 0.992 245 R CB 0.106 30.488 30.300 0.137 0.000 0.959 245 R HN 0.832 nan 8.270 nan 0.000 0.428 246 Q N 2.479 122.349 119.800 0.116 0.000 2.417 246 Q HA -0.011 4.329 4.340 0.000 0.000 0.241 246 Q C -0.633 175.440 176.000 0.120 0.000 1.008 246 Q CA -0.086 55.767 55.803 0.083 0.000 0.901 246 Q CB 0.836 29.595 28.738 0.034 0.000 1.259 246 Q HN 0.590 nan 8.270 nan 0.000 0.489 247 D N -0.095 120.358 120.400 0.089 0.000 2.424 247 D HA -0.020 4.620 4.640 0.000 0.000 0.244 247 D C -0.028 176.361 176.300 0.148 0.000 1.134 247 D CA 0.145 54.213 54.000 0.113 0.000 0.881 247 D CB 0.465 41.301 40.800 0.061 0.000 1.191 247 D HN 0.339 nan 8.370 nan 0.000 0.445 248 F N 1.404 121.326 119.950 -0.047 0.000 2.451 248 F HA -0.105 4.422 4.527 0.000 0.000 0.299 248 F C 2.566 178.315 175.800 -0.085 0.000 1.101 248 F CA 0.898 58.852 58.000 -0.076 0.000 1.436 248 F CB -0.364 38.587 39.000 -0.082 0.000 1.074 248 F HN 0.433 nan 8.300 nan 0.000 0.553 249 S N -1.005 114.740 115.700 0.075 0.000 2.453 249 S HA -0.134 4.337 4.470 0.000 0.000 0.231 249 S C 1.824 176.394 174.600 -0.049 0.000 1.005 249 S CA 0.781 58.984 58.200 0.005 0.000 0.949 249 S CB -0.335 62.875 63.200 0.017 0.000 0.774 249 S HN 0.387 nan 8.310 nan 0.000 0.510 250 K N 0.253 120.617 120.400 -0.059 0.000 2.356 250 K HA 0.270 4.591 4.320 0.000 0.000 0.195 250 K C 1.542 178.056 176.600 -0.144 0.000 1.037 250 K CA 0.386 56.623 56.287 -0.084 0.000 1.014 250 K CB 0.230 32.696 32.500 -0.057 0.000 0.815 250 K HN 0.245 nan 8.250 nan 0.000 0.507 251 V N 0.837 120.623 119.914 -0.214 0.000 2.426 251 V HA -0.065 4.055 4.120 0.000 0.000 0.242 251 V C 1.017 176.902 176.094 -0.349 0.000 1.036 251 V CA 0.877 62.981 62.300 -0.328 0.000 1.044 251 V CB 0.646 32.163 31.823 -0.511 0.000 0.688 251 V HN 0.094 nan 8.190 nan 0.000 0.462 252 V N -2.656 117.056 119.914 -0.337 0.000 2.320 252 V HA 0.434 4.555 4.120 0.000 0.000 0.257 252 V C -1.901 174.085 176.094 -0.181 0.000 0.996 252 V CA -1.567 60.558 62.300 -0.291 0.000 0.928 252 V CB 0.346 31.938 31.823 -0.385 0.000 1.169 252 V HN 0.196 nan 8.190 nan 0.000 0.475 253 P HA -0.050 nan 4.420 nan 0.000 0.215 253 P C -1.265 175.994 177.300 -0.068 0.000 1.163 253 P CA 2.043 65.090 63.100 -0.089 0.000 0.894 253 P CB -0.992 30.658 31.700 -0.083 0.000 0.791 254 P HA 0.012 nan 4.420 nan 0.000 0.239 254 P C 0.086 177.375 177.300 -0.019 0.000 1.184 254 P CA 0.463 63.537 63.100 -0.043 0.000 0.760 254 P CB -0.116 31.556 31.700 -0.046 0.000 0.884 255 L N 1.180 122.381 121.223 -0.037 0.000 2.334 255 L HA 0.231 4.572 4.340 0.000 0.000 0.277 255 L C 0.579 177.473 176.870 0.039 0.000 1.075 255 L CA -0.697 54.143 54.840 0.001 0.000 0.804 255 L CB 0.479 42.480 42.059 -0.097 0.000 1.174 255 L HN -0.110 nan 8.230 nan 0.000 0.438 256 D N 1.658 122.122 120.400 0.106 0.000 2.325 256 D HA 0.030 4.671 4.640 0.000 0.000 0.262 256 D C 0.643 177.000 176.300 0.094 0.000 1.263 256 D CA 0.011 54.071 54.000 0.100 0.000 1.020 256 D CB 0.409 41.285 40.800 0.125 0.000 1.117 256 D HN 0.535 nan 8.370 nan 0.000 0.545 257 E N -0.962 119.292 120.200 0.090 0.000 2.072 257 E HA -0.069 4.281 4.350 0.000 0.000 0.190 257 E C 1.398 178.059 176.600 0.101 0.000 0.982 257 E CA 1.012 57.457 56.400 0.074 0.000 0.803 257 E CB -0.121 29.614 29.700 0.058 0.000 0.755 257 E HN 0.380 nan 8.360 nan 0.000 0.453 258 D N -0.016 120.483 120.400 0.166 0.000 2.144 258 D HA -0.081 4.559 4.640 0.000 0.000 0.199 258 D C 1.993 178.384 176.300 0.153 0.000 0.984 258 D CA 1.360 55.515 54.000 0.258 0.000 0.834 258 D CB -0.567 40.436 40.800 0.339 0.000 0.955 258 D HN 0.285 nan 8.370 nan 0.000 0.465 259 G N 0.388 109.221 108.800 0.054 0.000 2.402 259 G HA2 -0.252 3.708 3.960 0.000 0.000 0.216 259 G HA3 -0.252 3.708 3.960 0.000 0.000 0.216 259 G C 1.692 176.462 174.900 -0.217 0.000 1.162 259 G CA 0.239 45.078 45.100 -0.434 0.000 0.777 259 G HN 0.218 nan 8.290 nan 0.000 0.539 260 R N 0.215 120.684 120.500 -0.052 0.000 2.115 260 R HA 0.016 4.356 4.340 0.000 0.000 0.230 260 R C 2.825 179.105 176.300 -0.033 0.000 1.111 260 R CA 1.130 57.258 56.100 0.046 0.000 0.976 260 R CB -0.306 30.054 30.300 0.101 0.000 0.870 260 R HN 0.400 nan 8.270 nan 0.000 0.445 261 S N 0.989 116.666 115.700 -0.039 0.000 2.368 261 S HA -0.095 4.375 4.470 0.000 0.000 0.224 261 S C 1.870 176.402 174.600 -0.115 0.000 1.029 261 S CA 0.792 58.972 58.200 -0.035 0.000 0.988 261 S CB -0.073 63.204 63.200 0.129 0.000 0.838 261 S HN 0.208 nan 8.310 nan 0.000 0.462 262 L N 1.432 122.469 121.223 -0.309 0.000 2.027 262 L HA 0.118 4.458 4.340 0.000 0.000 0.206 262 L C 2.136 178.910 176.870 -0.160 0.000 1.074 262 L CA 1.653 56.200 54.840 -0.488 0.000 0.745 262 L CB -0.938 40.643 42.059 -0.797 0.000 0.898 262 L HN 0.424 nan 8.230 nan 0.000 0.433 263 L N -0.923 120.279 121.223 -0.035 0.000 2.083 263 L HA -0.162 4.179 4.340 0.000 0.000 0.209 263 L C 2.691 179.621 176.870 0.100 0.000 1.083 263 L CA 2.065 56.968 54.840 0.106 0.000 0.752 263 L CB -0.962 41.150 42.059 0.088 0.000 0.899 263 L HN 0.508 nan 8.230 nan 0.000 0.433 264 S N -1.298 114.371 115.700 -0.051 0.000 2.383 264 S HA -0.219 4.251 4.470 0.000 0.000 0.227 264 S C 1.910 176.451 174.600 -0.099 0.000 1.026 264 S CA 1.404 59.408 58.200 -0.326 0.000 0.981 264 S CB -0.208 62.583 63.200 -0.681 0.000 0.818 264 S HN 0.696 nan 8.310 nan 0.000 0.472 265 Q N -0.412 119.367 119.800 -0.034 0.000 2.311 265 Q HA 0.161 4.501 4.340 0.000 0.000 0.203 265 Q C 2.042 178.079 176.000 0.063 0.000 0.954 265 Q CA 0.895 56.727 55.803 0.049 0.000 0.885 265 Q CB -0.073 28.680 28.738 0.025 0.000 0.963 265 Q HN 0.600 nan 8.270 nan 0.000 0.471 266 M N -0.330 119.290 119.600 0.032 0.000 2.388 266 M HA -0.015 4.465 4.480 0.000 0.000 0.265 266 M C 1.055 177.364 176.300 0.016 0.000 1.088 266 M CA 0.963 56.287 55.300 0.040 0.000 1.134 266 M CB 0.455 33.071 32.600 0.027 0.000 1.384 266 M HN 0.125 nan 8.290 nan 0.000 0.447 267 L N -0.967 120.227 121.223 -0.048 0.000 2.872 267 L HA 0.170 4.510 4.340 0.000 0.000 0.245 267 L C 0.523 177.408 176.870 0.025 0.000 1.211 267 L CA -0.398 54.314 54.840 -0.213 0.000 1.013 267 L CB -0.410 41.451 42.059 -0.330 0.000 1.326 267 L HN 0.196 nan 8.230 nan 0.000 0.525 268 H N -0.496 118.587 119.070 0.021 0.000 2.972 268 H HA -0.087 4.469 4.556 0.000 0.000 0.343 268 H C 0.487 175.845 175.328 0.049 0.000 1.054 268 H CA 0.935 56.993 56.048 0.017 0.000 1.412 268 H CB 0.982 30.750 29.762 0.010 0.000 1.385 268 H HN 0.085 nan 8.280 nan 0.000 0.600 269 Y N 1.176 121.465 120.300 -0.018 0.000 2.163 269 Y HA -0.177 4.373 4.550 0.000 0.000 0.288 269 Y C 1.396 176.784 175.900 -0.853 0.000 1.136 269 Y CA 1.334 59.275 58.100 -0.265 0.000 1.147 269 Y CB -0.071 38.346 38.460 -0.071 0.000 0.987 269 Y HN 0.593 nan 8.280 nan 0.000 0.509 270 D N 0.456 120.640 120.400 -0.359 0.000 2.358 270 D HA 0.038 4.679 4.640 0.000 0.000 0.258 270 D C -1.975 174.170 176.300 -0.258 0.000 1.223 270 D CA -1.974 51.684 54.000 -0.570 0.000 0.886 270 D CB 1.355 42.129 40.800 -0.044 0.000 1.120 270 D HN 0.026 nan 8.370 nan 0.000 0.482 271 P HA -0.094 nan 4.420 nan 0.000 0.219 271 P C 0.851 178.117 177.300 -0.056 0.000 1.146 271 P CA 0.738 63.770 63.100 -0.113 0.000 0.808 271 P CB 0.348 32.003 31.700 -0.074 0.000 0.779 272 N N -0.629 118.046 118.700 -0.042 0.000 2.270 272 N HA -0.077 4.663 4.740 0.000 0.000 0.181 272 N C 1.367 176.842 175.510 -0.059 0.000 1.016 272 N CA 1.010 54.046 53.050 -0.023 0.000 0.870 272 N CB -0.236 38.259 38.487 0.014 0.000 0.979 272 N HN 0.162 nan 8.380 nan 0.000 0.431 273 K N 0.812 121.143 120.400 -0.114 0.000 2.361 273 K HA 0.059 4.379 4.320 0.000 0.000 0.196 273 K C 0.799 177.229 176.600 -0.283 0.000 1.039 273 K CA -0.099 56.033 56.287 -0.260 0.000 1.001 273 K CB 0.304 32.491 32.500 -0.521 0.000 0.795 273 K HN 0.158 nan 8.250 nan 0.000 0.495 274 R N 1.591 122.009 120.500 -0.136 0.000 2.590 274 R HA 0.110 4.450 4.340 0.000 0.000 0.274 274 R C 0.059 176.353 176.300 -0.011 0.000 1.061 274 R CA -0.092 55.991 56.100 -0.029 0.000 1.081 274 R CB 0.232 30.567 30.300 0.059 0.000 0.984 274 R HN 0.035 nan 8.270 nan 0.000 0.448 275 I N 3.597 124.177 120.570 0.018 0.000 2.710 275 I HA -0.072 4.098 4.170 0.000 0.000 0.286 275 I C 0.375 176.532 176.117 0.066 0.000 1.181 275 I CA 0.456 61.780 61.300 0.040 0.000 1.430 275 I CB 0.758 38.793 38.000 0.057 0.000 1.367 275 I HN 0.825 nan 8.210 nan 0.000 0.577 276 S N 5.845 121.587 115.700 0.070 0.000 2.624 276 S HA 0.371 4.841 4.470 0.000 0.000 0.263 276 S C 1.057 175.723 174.600 0.109 0.000 1.287 276 S CA -0.159 58.097 58.200 0.094 0.000 0.990 276 S CB 1.638 64.889 63.200 0.085 0.000 0.950 276 S HN 0.782 nan 8.310 nan 0.000 0.561 277 A N 1.328 124.224 122.820 0.128 0.000 1.898 277 A HA -0.018 4.302 4.320 0.000 0.000 0.216 277 A C 2.192 179.815 177.584 0.064 0.000 1.181 277 A CA 1.372 53.456 52.037 0.079 0.000 0.620 277 A CB -0.846 18.173 19.000 0.030 0.000 0.819 277 A HN 0.903 nan 8.150 nan 0.000 0.442 278 K N -0.266 120.179 120.400 0.075 0.000 2.009 278 K HA -0.126 4.194 4.320 0.000 0.000 0.210 278 K C 2.335 178.992 176.600 0.094 0.000 1.049 278 K CA 1.346 57.674 56.287 0.069 0.000 0.929 278 K CB -0.366 32.175 32.500 0.068 0.000 0.714 278 K HN 0.429 nan 8.250 nan 0.000 0.440 279 A N 1.294 124.176 122.820 0.102 0.000 1.902 279 A HA -0.144 4.176 4.320 0.000 0.000 0.217 279 A C 2.335 180.029 177.584 0.183 0.000 1.181 279 A CA 1.925 54.036 52.037 0.123 0.000 0.623 279 A CB -0.747 18.314 19.000 0.102 0.000 0.818 279 A HN 0.377 nan 8.150 nan 0.000 0.443 280 A N -0.373 122.558 122.820 0.185 0.000 1.972 280 A HA -0.035 4.285 4.320 0.000 0.000 0.219 280 A C 2.094 179.927 177.584 0.416 0.000 1.169 280 A CA 1.438 53.634 52.037 0.265 0.000 0.635 280 A CB -0.557 18.560 19.000 0.195 0.000 0.810 280 A HN 0.485 nan 8.150 nan 0.000 0.446 281 L N -1.055 120.323 121.223 0.259 0.000 2.275 281 L HA -0.124 4.216 4.340 0.000 0.000 0.215 281 L C 2.714 179.805 176.870 0.369 0.000 1.119 281 L CA 0.784 55.767 54.840 0.238 0.000 0.790 281 L CB -0.298 41.788 42.059 0.045 0.000 0.919 281 L HN 0.431 nan 8.230 nan 0.000 0.443 282 A N -2.146 120.853 122.820 0.298 0.000 2.238 282 A HA -0.076 4.244 4.320 0.000 0.000 0.208 282 A C 0.947 178.695 177.584 0.273 0.000 1.177 282 A CA 0.014 52.200 52.037 0.248 0.000 0.804 282 A CB -0.634 18.461 19.000 0.158 0.000 0.823 282 A HN 0.302 nan 8.150 nan 0.000 0.482 283 H N 0.390 119.637 119.070 0.296 0.000 2.732 283 H HA 0.140 4.697 4.556 0.001 0.000 0.351 283 H C -1.805 173.623 175.328 0.168 0.000 1.090 283 H CA -1.421 54.750 56.048 0.204 0.000 1.431 283 H CB 1.269 31.142 29.762 0.186 0.000 1.447 283 H HN -0.001 nan 8.280 nan 0.000 0.582 284 P HA -0.181 nan 4.420 nan 0.000 0.222 284 P C 1.278 178.637 177.300 0.099 0.000 1.142 284 P CA 0.884 63.964 63.100 -0.034 0.000 0.788 284 P CB -0.227 31.384 31.700 -0.148 0.000 0.767 285 F N -0.732 119.285 119.950 0.113 0.000 2.269 285 F HA -0.087 4.440 4.527 0.001 0.000 0.301 285 F C 1.267 176.886 175.800 -0.302 0.000 1.082 285 F CA 1.244 59.161 58.000 -0.139 0.000 1.360 285 F CB -0.428 38.368 39.000 -0.341 0.000 1.041 285 F HN -0.200 nan 8.300 nan 0.000 0.512 286 F N 0.012 119.984 119.950 0.037 0.000 2.645 286 F HA 0.191 4.718 4.527 0.000 0.000 0.300 286 F C 1.992 177.639 175.800 -0.255 0.000 1.115 286 F CA -0.087 57.787 58.000 -0.210 0.000 1.355 286 F CB -0.942 37.981 39.000 -0.128 0.000 1.026 286 F HN -0.024 nan 8.300 nan 0.000 0.536 287 Q N 0.912 120.679 119.800 -0.054 0.000 2.124 287 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 287 Q C 1.038 176.975 176.000 -0.105 0.000 0.977 287 Q CA 1.755 57.523 55.803 -0.058 0.000 0.850 287 Q CB 0.031 28.742 28.738 -0.044 0.000 0.901 287 Q HN 0.382 nan 8.270 nan 0.000 0.429 288 D N -0.720 119.590 120.400 -0.151 0.000 2.738 288 D HA 0.031 4.671 4.640 0.000 0.000 0.246 288 D C -0.304 175.888 176.300 -0.180 0.000 1.270 288 D CA -0.249 53.663 54.000 -0.146 0.000 0.833 288 D CB -0.118 40.603 40.800 -0.132 0.000 1.040 288 D HN 0.014 nan 8.370 nan 0.000 0.487 289 V N 1.617 121.394 119.914 -0.228 0.000 2.572 289 V HA 0.318 4.438 4.120 0.000 0.000 0.291 289 V C 0.455 176.438 176.094 -0.185 0.000 1.039 289 V CA 0.573 62.720 62.300 -0.256 0.000 1.055 289 V CB 0.795 32.316 31.823 -0.503 0.000 0.969 289 V HN 0.585 nan 8.190 nan 0.000 0.482 290 T N 3.259 117.740 114.554 -0.121 0.000 2.762 290 T HA 0.514 4.864 4.350 0.000 0.000 0.272 290 T C -0.336 174.343 174.700 -0.034 0.000 0.982 290 T CA -0.807 61.250 62.100 -0.071 0.000 1.013 290 T CB 1.538 70.372 68.868 -0.058 0.000 1.309 290 T HN 0.583 nan 8.240 nan 0.000 0.572 291 K N 2.097 122.488 120.400 -0.015 0.000 2.877 291 K HA 0.369 4.689 4.320 0.000 0.000 0.176 291 K C -2.510 174.087 176.600 -0.006 0.000 1.075 291 K CA -1.678 54.614 56.287 0.008 0.000 0.939 291 K CB 0.412 32.931 32.500 0.032 0.000 1.237 291 K HN 0.490 nan 8.250 nan 0.000 0.607 292 P HA 0.071 nan 4.420 nan 0.000 0.277 292 P C -0.288 176.994 177.300 -0.029 0.000 1.240 292 P CA -0.571 62.511 63.100 -0.029 0.000 0.798 292 P CB 1.242 32.916 31.700 -0.042 0.000 0.979 293 V N -0.654 119.254 119.914 -0.010 0.000 2.539 293 V HA 0.580 4.701 4.120 0.000 0.000 0.292 293 V C -2.239 173.863 176.094 0.013 0.000 1.045 293 V CA -2.097 60.200 62.300 -0.005 0.000 0.945 293 V CB 0.655 32.472 31.823 -0.011 0.000 0.993 293 V HN 0.485 nan 8.190 nan 0.000 0.464 294 P HA 0.194 nan 4.420 nan 0.000 0.277 294 P C -0.670 176.708 177.300 0.130 0.000 1.240 294 P CA -0.195 62.954 63.100 0.081 0.000 0.798 294 P CB 0.463 32.051 31.700 -0.186 0.000 0.979 295 H N 2.962 122.143 119.070 0.185 0.000 3.157 295 H HA 0.258 4.814 4.556 0.000 0.000 0.260 295 H C -0.369 175.078 175.328 0.197 0.000 1.232 295 H CA 0.180 56.318 56.048 0.149 0.000 1.488 295 H CB -0.523 29.318 29.762 0.132 0.000 1.548 295 H HN 0.319 nan 8.280 nan 0.000 0.487 296 L N 0.000 121.280 121.223 0.095 0.000 2.949 296 L HA 0.000 4.340 4.340 0.000 0.000 0.249 296 L CA 0.000 54.905 54.840 0.109 0.000 0.813 296 L CB 0.000 42.033 42.059 -0.042 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502