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 2o5q_1_X DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQQV LNVWGKVEAD IAGHGQEVLI RLFTGHPETL EKFDKFKHLK DATA SEQUENCE TEAEMKASED LKKHGTVVLT ALGGILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISDA IIHVLHSKHP GDFGADAQGA MTKALELFRN DIAAKYKELG DATA SEQUENCE FQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.947 3.960 -0.022 0.000 0.244 1 G C 0.000 174.844 174.900 -0.093 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 2 L N 1.303 122.406 121.223 -0.199 0.000 2.343 2 L HA 0.625 4.951 4.340 -0.022 0.000 0.275 2 L C 1.369 178.100 176.870 -0.233 0.000 1.056 2 L CA -0.367 54.197 54.840 -0.459 0.000 0.804 2 L CB 1.609 42.874 42.059 -1.323 0.000 1.203 2 L HN 0.817 nan 8.230 nan 0.000 0.440 3 S N 0.074 115.670 115.700 -0.174 0.000 2.624 3 S HA 0.140 4.597 4.470 -0.022 0.000 0.263 3 S C 0.719 175.350 174.600 0.051 0.000 1.287 3 S CA -0.582 57.602 58.200 -0.027 0.000 0.990 3 S CB 0.628 63.809 63.200 -0.032 0.000 0.950 3 S HN 0.621 nan 8.310 nan 0.000 0.561 4 D N 1.907 122.382 120.400 0.126 0.000 2.116 4 D HA -0.092 4.534 4.640 -0.022 0.000 0.193 4 D C 2.127 178.499 176.300 0.121 0.000 0.998 4 D CA 1.908 56.008 54.000 0.167 0.000 0.836 4 D CB -1.103 39.766 40.800 0.115 0.000 0.951 4 D HN 0.806 nan 8.370 nan 0.000 0.449 5 G N 0.665 109.499 108.800 0.055 0.000 2.442 5 G HA2 -0.284 3.663 3.960 -0.022 0.000 0.219 5 G HA3 -0.284 3.663 3.960 -0.022 0.000 0.219 5 G C 1.581 176.491 174.900 0.018 0.000 1.141 5 G CA 0.789 45.910 45.100 0.034 0.000 0.763 5 G HN 0.321 nan 8.290 nan 0.000 0.554 6 E N -0.478 119.698 120.200 -0.041 0.000 2.047 6 E HA -0.122 4.215 4.350 -0.022 0.000 0.191 6 E C 2.221 178.757 176.600 -0.107 0.000 0.987 6 E CA 0.752 57.072 56.400 -0.132 0.000 0.799 6 E CB -0.223 29.315 29.700 -0.269 0.000 0.752 6 E HN 0.707 nan 8.360 nan 0.000 0.449 7 W N 1.564 122.871 121.300 0.012 0.000 2.342 7 W HA -0.230 4.412 4.660 -0.029 0.000 0.297 7 W C 2.618 179.146 176.519 0.015 0.000 1.213 7 W CA 1.084 58.435 57.345 0.009 0.000 1.251 7 W CB -0.045 29.418 29.460 0.005 0.000 1.136 7 W HN 0.213 nan 8.180 nan 0.000 0.526 8 Q N 0.224 120.169 119.800 0.242 0.000 2.050 8 Q HA -0.258 4.069 4.340 -0.022 0.000 0.202 8 Q C 2.243 178.318 176.000 0.124 0.000 0.980 8 Q CA 1.511 57.407 55.803 0.154 0.000 0.840 8 Q CB -0.337 28.464 28.738 0.105 0.000 0.898 8 Q HN 0.327 nan 8.270 nan 0.000 0.424 9 Q N -0.211 119.647 119.800 0.096 0.000 2.061 9 Q HA -0.155 4.172 4.340 -0.022 0.000 0.204 9 Q C 2.318 178.390 176.000 0.120 0.000 0.984 9 Q CA 1.744 57.596 55.803 0.081 0.000 0.846 9 Q CB -0.281 28.482 28.738 0.041 0.000 0.902 9 Q HN 0.323 nan 8.270 nan 0.000 0.421 10 V N 1.616 121.613 119.914 0.139 0.000 2.282 10 V HA -0.277 3.829 4.120 -0.022 0.000 0.249 10 V C 2.377 178.607 176.094 0.225 0.000 1.057 10 V CA 1.711 64.126 62.300 0.192 0.000 1.032 10 V CB -0.606 31.363 31.823 0.245 0.000 0.645 10 V HN 0.315 nan 8.190 nan 0.000 0.447 11 L N 0.030 121.383 121.223 0.216 0.000 2.217 11 L HA -0.114 4.213 4.340 -0.022 0.000 0.211 11 L C 2.453 179.419 176.870 0.161 0.000 1.107 11 L CA 1.362 56.316 54.840 0.190 0.000 0.783 11 L CB -0.740 41.400 42.059 0.136 0.000 0.919 11 L HN 0.483 nan 8.230 nan 0.000 0.442 12 N N 0.563 119.336 118.700 0.121 0.000 2.106 12 N HA -0.153 4.573 4.740 -0.022 0.000 0.188 12 N C 1.846 177.383 175.510 0.046 0.000 1.029 12 N CA 1.409 54.503 53.050 0.074 0.000 0.848 12 N CB 0.180 38.703 38.487 0.060 0.000 1.007 12 N HN 0.075 nan 8.380 nan 0.000 0.423 13 V N 0.800 120.758 119.914 0.073 0.000 2.332 13 V HA -0.220 3.887 4.120 -0.022 0.000 0.248 13 V C 2.144 178.210 176.094 -0.046 0.000 1.055 13 V CA 1.554 63.855 62.300 0.003 0.000 1.038 13 V CB -0.796 31.078 31.823 0.085 0.000 0.651 13 V HN 0.529 nan 8.190 nan 0.000 0.450 14 W N 1.028 122.265 121.300 -0.105 0.000 2.374 14 W HA -0.143 4.505 4.660 -0.020 0.000 0.288 14 W C 2.195 178.625 176.519 -0.150 0.000 1.218 14 W CA 1.441 58.708 57.345 -0.129 0.000 1.245 14 W CB -0.406 29.011 29.460 -0.073 0.000 1.126 14 W HN 0.401 nan 8.180 nan 0.000 0.545 15 G N 0.999 109.776 108.800 -0.039 0.000 2.469 15 G HA2 -0.330 3.617 3.960 -0.022 0.000 0.220 15 G HA3 -0.330 3.617 3.960 -0.022 0.000 0.220 15 G C 1.557 176.310 174.900 -0.245 0.000 1.136 15 G CA 1.191 46.222 45.100 -0.114 0.000 0.759 15 G HN 0.277 nan 8.290 nan 0.000 0.562 16 K N -0.074 120.133 120.400 -0.322 0.000 2.057 16 K HA 0.019 4.326 4.320 -0.022 0.000 0.206 16 K C 2.538 178.790 176.600 -0.581 0.000 1.050 16 K CA 1.011 57.054 56.287 -0.406 0.000 0.935 16 K CB -0.280 31.831 32.500 -0.650 0.000 0.715 16 K HN 0.227 nan 8.250 nan 0.000 0.439 17 V N 2.029 121.412 119.914 -0.884 0.000 2.343 17 V HA -0.220 3.887 4.120 -0.022 0.000 0.247 17 V C 1.900 177.459 176.094 -0.891 0.000 1.051 17 V CA 1.762 63.269 62.300 -1.322 0.000 1.036 17 V CB -0.443 30.393 31.823 -1.646 0.000 0.654 17 V HN 0.322 nan 8.190 nan 0.000 0.451 18 E N 0.178 119.971 120.200 -0.677 0.000 2.268 18 E HA -0.111 4.226 4.350 -0.022 0.000 0.195 18 E C 2.220 178.693 176.600 -0.211 0.000 0.995 18 E CA 0.962 57.144 56.400 -0.364 0.000 0.836 18 E CB -0.233 29.340 29.700 -0.211 0.000 0.763 18 E HN 0.620 nan 8.360 nan 0.000 0.491 19 A N 1.143 123.841 122.820 -0.202 0.000 2.067 19 A HA -0.123 4.184 4.320 -0.022 0.000 0.219 19 A C 0.944 178.499 177.584 -0.049 0.000 1.158 19 A CA 1.073 53.055 52.037 -0.092 0.000 0.661 19 A CB 0.292 19.259 19.000 -0.055 0.000 0.801 19 A HN 0.103 nan 8.150 nan 0.000 0.452 20 D N -1.674 118.695 120.400 -0.052 0.000 2.668 20 D HA 0.229 4.856 4.640 -0.022 0.000 0.247 20 D C 0.308 176.640 176.300 0.052 0.000 1.268 20 D CA -0.439 53.585 54.000 0.040 0.000 0.842 20 D CB -0.225 40.640 40.800 0.110 0.000 1.399 20 D HN 0.121 nan 8.370 nan 0.000 0.530 21 I N 1.638 122.175 120.570 -0.055 0.000 2.252 21 I HA -0.085 4.071 4.170 -0.022 0.000 0.245 21 I C 2.032 178.142 176.117 -0.011 0.000 1.102 21 I CA 1.445 62.695 61.300 -0.084 0.000 1.385 21 I CB 0.278 38.219 38.000 -0.097 0.000 1.064 21 I HN 0.368 nan 8.210 nan 0.000 0.414 22 A N 0.442 123.261 122.820 -0.001 0.000 1.902 22 A HA -0.135 4.171 4.320 -0.022 0.000 0.217 22 A C 2.341 179.918 177.584 -0.012 0.000 1.181 22 A CA 1.777 53.813 52.037 -0.001 0.000 0.623 22 A CB -1.630 17.372 19.000 0.002 0.000 0.818 22 A HN 0.524 nan 8.150 nan 0.000 0.443 23 G N -1.159 107.635 108.800 -0.009 0.000 2.433 23 G HA2 -0.234 3.712 3.960 -0.022 0.000 0.216 23 G HA3 -0.234 3.712 3.960 -0.022 0.000 0.216 23 G C 1.385 176.218 174.900 -0.113 0.000 1.186 23 G CA 1.318 46.378 45.100 -0.065 0.000 0.779 23 G HN 0.670 nan 8.290 nan 0.000 0.543 24 H N 0.217 119.218 119.070 -0.114 0.000 2.319 24 H HA -0.004 4.539 4.556 -0.023 0.000 0.299 24 H C 2.832 178.091 175.328 -0.114 0.000 1.092 24 H CA 1.577 57.547 56.048 -0.130 0.000 1.302 24 H CB -0.405 29.244 29.762 -0.188 0.000 1.373 24 H HN 0.366 nan 8.280 nan 0.000 0.497 25 G N -0.148 108.660 108.800 0.013 0.000 2.404 25 G HA2 -0.297 3.649 3.960 -0.022 0.000 0.215 25 G HA3 -0.297 3.649 3.960 -0.022 0.000 0.215 25 G C 1.572 176.427 174.900 -0.076 0.000 1.174 25 G CA 0.726 45.811 45.100 -0.025 0.000 0.780 25 G HN 0.426 nan 8.290 nan 0.000 0.537 26 Q N 0.317 120.068 119.800 -0.083 0.000 2.030 26 Q HA -0.175 4.151 4.340 -0.022 0.000 0.204 26 Q C 2.371 178.278 176.000 -0.155 0.000 0.986 26 Q CA 1.855 57.582 55.803 -0.126 0.000 0.843 26 Q CB -0.275 28.404 28.738 -0.100 0.000 0.904 26 Q HN 0.631 nan 8.270 nan 0.000 0.420 27 E N -0.327 119.793 120.200 -0.133 0.000 2.085 27 E HA -0.171 4.166 4.350 -0.022 0.000 0.194 27 E C 2.186 178.718 176.600 -0.113 0.000 0.994 27 E CA 1.393 57.718 56.400 -0.126 0.000 0.801 27 E CB -0.016 29.600 29.700 -0.140 0.000 0.743 27 E HN 0.218 nan 8.360 nan 0.000 0.453 28 V N 1.651 121.507 119.914 -0.097 0.000 2.252 28 V HA -0.300 3.807 4.120 -0.022 0.000 0.249 28 V C 2.372 178.356 176.094 -0.185 0.000 1.056 28 V CA 1.765 64.019 62.300 -0.078 0.000 1.022 28 V CB -0.493 31.314 31.823 -0.025 0.000 0.641 28 V HN 0.266 nan 8.190 nan 0.000 0.445 29 L N -1.023 120.017 121.223 -0.305 0.000 2.093 29 L HA -0.150 4.176 4.340 -0.022 0.000 0.208 29 L C 2.339 178.730 176.870 -0.798 0.000 1.085 29 L CA 1.480 55.923 54.840 -0.661 0.000 0.755 29 L CB -0.468 41.148 42.059 -0.738 0.000 0.904 29 L HN 0.267 nan 8.230 nan 0.000 0.435 30 I N -0.396 119.918 120.570 -0.426 0.000 2.226 30 I HA -0.294 3.863 4.170 -0.022 0.000 0.245 30 I C 2.825 178.840 176.117 -0.170 0.000 1.100 30 I CA 0.944 62.097 61.300 -0.244 0.000 1.374 30 I CB -0.188 37.726 38.000 -0.144 0.000 1.057 30 I HN 0.217 nan 8.210 nan 0.000 0.413 31 R N 1.245 121.654 120.500 -0.153 0.000 2.083 31 R HA -0.214 4.113 4.340 -0.022 0.000 0.237 31 R C 2.130 178.378 176.300 -0.087 0.000 1.137 31 R CA 1.729 57.766 56.100 -0.106 0.000 0.951 31 R CB -0.868 29.400 30.300 -0.053 0.000 0.851 31 R HN 0.248 nan 8.270 nan 0.000 0.434 32 L N -0.409 120.746 121.223 -0.114 0.000 2.017 32 L HA -0.072 4.255 4.340 -0.022 0.000 0.208 32 L C 1.882 178.815 176.870 0.105 0.000 1.073 32 L CA 1.791 56.630 54.840 -0.002 0.000 0.745 32 L CB -0.665 41.333 42.059 -0.102 0.000 0.894 32 L HN 0.146 nan 8.230 nan 0.000 0.432 33 F N -0.188 119.744 119.950 -0.029 0.000 2.186 33 F HA -0.126 4.385 4.527 -0.025 0.000 0.299 33 F C 2.733 178.482 175.800 -0.086 0.000 1.090 33 F CA 1.428 59.396 58.000 -0.054 0.000 1.307 33 F CB -1.940 36.997 39.000 -0.104 0.000 1.019 33 F HN 0.343 nan 8.300 nan 0.000 0.489 34 T N -2.876 111.719 114.554 0.067 0.000 2.896 34 T HA 0.060 4.396 4.350 -0.022 0.000 0.263 34 T C 2.313 176.927 174.700 -0.143 0.000 1.050 34 T CA 1.093 63.170 62.100 -0.037 0.000 1.140 34 T CB -0.952 67.882 68.868 -0.056 0.000 0.877 34 T HN 0.220 nan 8.240 nan 0.000 0.457 35 G N 0.441 109.102 108.800 -0.233 0.000 2.511 35 G HA2 0.030 3.976 3.960 -0.022 0.000 0.217 35 G HA3 0.030 3.976 3.960 -0.022 0.000 0.217 35 G C 0.585 174.932 174.900 -0.923 0.000 1.133 35 G CA 0.063 44.836 45.100 -0.545 0.000 0.792 35 G HN 0.704 nan 8.290 nan 0.000 0.539 36 H N -0.396 118.546 119.070 -0.213 0.000 2.538 36 H HA 0.200 4.747 4.556 -0.014 0.000 0.239 36 H C -2.187 173.084 175.328 -0.095 0.000 1.401 36 H CA -1.340 54.554 56.048 -0.257 0.000 1.499 36 H CB 1.917 31.344 29.762 -0.557 0.000 1.624 36 H HN 0.100 nan 8.280 nan 0.000 0.524 37 P HA -0.165 nan 4.420 nan 0.000 0.225 37 P C 1.804 179.122 177.300 0.031 0.000 1.148 37 P CA 0.876 63.986 63.100 0.017 0.000 0.779 37 P CB 0.423 32.116 31.700 -0.012 0.000 0.780 38 E N 0.309 120.541 120.200 0.052 0.000 2.160 38 E HA -0.207 4.129 4.350 -0.022 0.000 0.195 38 E C 1.447 178.087 176.600 0.066 0.000 0.991 38 E CA 2.219 58.673 56.400 0.091 0.000 0.810 38 E CB -1.728 28.080 29.700 0.180 0.000 0.742 38 E HN 0.318 nan 8.360 nan 0.000 0.466 39 T N -0.128 114.406 114.554 -0.033 0.000 2.788 39 T HA -0.138 4.198 4.350 -0.022 0.000 0.268 39 T C 2.052 176.909 174.700 0.261 0.000 1.044 39 T CA 1.095 63.207 62.100 0.019 0.000 1.139 39 T CB -0.515 68.389 68.868 0.061 0.000 0.867 39 T HN 0.119 nan 8.240 nan 0.000 0.454 40 L N 1.433 122.686 121.223 0.049 0.000 2.127 40 L HA -0.049 4.278 4.340 -0.022 0.000 0.211 40 L C 2.451 179.335 176.870 0.022 0.000 1.089 40 L CA 1.762 56.442 54.840 -0.268 0.000 0.757 40 L CB -0.713 41.097 42.059 -0.415 0.000 0.899 40 L HN 0.171 nan 8.230 nan 0.000 0.434 41 E N -0.372 119.871 120.200 0.071 0.000 2.268 41 E HA -0.144 4.192 4.350 -0.022 0.000 0.195 41 E C 1.928 178.587 176.600 0.099 0.000 0.995 41 E CA 0.470 56.917 56.400 0.080 0.000 0.836 41 E CB -0.160 29.591 29.700 0.084 0.000 0.763 41 E HN 0.452 nan 8.360 nan 0.000 0.491 42 K N 0.011 120.490 120.400 0.132 0.000 2.442 42 K HA -0.025 4.281 4.320 -0.022 0.000 0.198 42 K C 0.164 176.639 176.600 -0.209 0.000 1.042 42 K CA 0.329 56.609 56.287 -0.012 0.000 0.958 42 K CB -0.151 32.343 32.500 -0.010 0.000 0.766 42 K HN 0.083 nan 8.250 nan 0.000 0.474 43 F N 1.303 121.250 119.950 -0.005 0.000 2.366 43 F HA 0.181 4.695 4.527 -0.022 0.000 0.366 43 F C 0.916 176.642 175.800 -0.123 0.000 1.096 43 F CA -0.878 57.067 58.000 -0.091 0.000 1.060 43 F CB 1.245 40.212 39.000 -0.055 0.000 1.282 43 F HN -0.158 nan 8.300 nan 0.000 0.450 44 D N 1.741 122.152 120.400 0.018 0.000 2.221 44 D HA -0.181 4.446 4.640 -0.022 0.000 0.204 44 D C 1.955 178.237 176.300 -0.030 0.000 0.982 44 D CA 1.170 55.170 54.000 -0.000 0.000 0.857 44 D CB 0.105 40.893 40.800 -0.019 0.000 0.934 44 D HN 0.585 nan 8.370 nan 0.000 0.475 45 K N -0.292 120.011 120.400 -0.163 0.000 2.459 45 K HA -0.015 4.291 4.320 -0.022 0.000 0.193 45 K C 0.729 177.172 176.600 -0.261 0.000 1.030 45 K CA 0.571 56.671 56.287 -0.313 0.000 1.026 45 K CB 0.057 32.250 32.500 -0.512 0.000 0.809 45 K HN 0.022 nan 8.250 nan 0.000 0.504 46 F N 1.782 121.781 119.950 0.083 0.000 2.767 46 F HA 0.245 4.757 4.527 -0.025 0.000 0.323 46 F C 1.551 177.194 175.800 -0.261 0.000 1.091 46 F CA -0.790 57.127 58.000 -0.138 0.000 1.192 46 F CB 0.532 39.303 39.000 -0.380 0.000 1.056 46 F HN -0.009 nan 8.300 nan 0.000 0.571 47 K N 0.711 121.144 120.400 0.054 0.000 2.283 47 K HA -0.192 4.115 4.320 -0.022 0.000 0.202 47 K C 1.431 178.023 176.600 -0.014 0.000 1.048 47 K CA 2.078 58.359 56.287 -0.011 0.000 0.948 47 K CB -0.943 31.576 32.500 0.030 0.000 0.742 47 K HN 0.482 nan 8.250 nan 0.000 0.458 48 H N 0.324 119.401 119.070 0.013 0.000 2.546 48 H HA 0.145 4.688 4.556 -0.022 0.000 0.277 48 H C 0.388 175.726 175.328 0.016 0.000 1.004 48 H CA 0.024 56.080 56.048 0.014 0.000 1.231 48 H CB -0.248 29.527 29.762 0.021 0.000 1.382 48 H HN 0.030 nan 8.280 nan 0.000 0.580 49 L N 2.139 122.956 121.223 -0.678 0.000 2.462 49 L HA 0.062 4.389 4.340 -0.022 0.000 0.283 49 L C 0.773 177.522 176.870 -0.203 0.000 1.166 49 L CA -0.340 54.219 54.840 -0.468 0.000 0.964 49 L CB 0.488 42.294 42.059 -0.421 0.000 1.294 49 L HN 0.224 nan 8.230 nan 0.000 0.449 50 K N 0.818 121.152 120.400 -0.111 0.000 2.217 50 K HA 0.020 4.326 4.320 -0.022 0.000 0.202 50 K C 0.900 177.469 176.600 -0.052 0.000 1.051 50 K CA 0.545 56.796 56.287 -0.060 0.000 0.952 50 K CB -0.065 32.422 32.500 -0.023 0.000 0.736 50 K HN 0.661 nan 8.250 nan 0.000 0.453 51 T N -3.495 111.028 114.554 -0.052 0.000 2.906 51 T HA 0.278 4.615 4.350 -0.022 0.000 0.295 51 T C 0.968 175.643 174.700 -0.042 0.000 1.075 51 T CA -0.867 61.210 62.100 -0.039 0.000 1.005 51 T CB 2.453 71.305 68.868 -0.026 0.000 1.136 51 T HN 0.038 nan 8.240 nan 0.000 0.498 52 E N 0.757 120.936 120.200 -0.035 0.000 2.118 52 E HA -0.161 4.176 4.350 -0.022 0.000 0.195 52 E C 2.197 178.776 176.600 -0.034 0.000 0.992 52 E CA 1.472 57.851 56.400 -0.034 0.000 0.804 52 E CB -0.509 29.170 29.700 -0.035 0.000 0.741 52 E HN 0.767 nan 8.360 nan 0.000 0.458 53 A N 1.039 123.842 122.820 -0.028 0.000 1.883 53 A HA -0.265 4.041 4.320 -0.022 0.000 0.217 53 A C 1.978 179.551 177.584 -0.019 0.000 1.186 53 A CA 1.863 53.887 52.037 -0.022 0.000 0.624 53 A CB -0.634 18.357 19.000 -0.015 0.000 0.822 53 A HN 0.369 nan 8.150 nan 0.000 0.444 54 E N -0.701 119.487 120.200 -0.020 0.000 2.085 54 E HA -0.211 4.126 4.350 -0.022 0.000 0.194 54 E C 2.149 178.733 176.600 -0.028 0.000 0.994 54 E CA 1.636 58.028 56.400 -0.013 0.000 0.801 54 E CB -0.291 29.397 29.700 -0.020 0.000 0.743 54 E HN 0.676 nan 8.360 nan 0.000 0.453 55 M N 0.396 119.964 119.600 -0.053 0.000 2.080 55 M HA -0.202 4.265 4.480 -0.022 0.000 0.260 55 M C 2.352 178.613 176.300 -0.065 0.000 1.068 55 M CA 1.378 56.635 55.300 -0.071 0.000 1.109 55 M CB -0.215 32.353 32.600 -0.054 0.000 1.342 55 M HN -0.128 nan 8.290 nan 0.000 0.405 56 K N 0.635 121.004 120.400 -0.052 0.000 2.074 56 K HA -0.117 4.189 4.320 -0.022 0.000 0.209 56 K C 1.689 178.272 176.600 -0.030 0.000 1.048 56 K CA 1.772 58.030 56.287 -0.047 0.000 0.926 56 K CB -0.296 32.179 32.500 -0.040 0.000 0.713 56 K HN 0.356 nan 8.250 nan 0.000 0.444 57 A N -0.474 122.338 122.820 -0.014 0.000 2.238 57 A HA 0.083 4.389 4.320 -0.022 0.000 0.208 57 A C 0.740 178.339 177.584 0.025 0.000 1.177 57 A CA 0.244 52.284 52.037 0.005 0.000 0.804 57 A CB -0.082 18.926 19.000 0.012 0.000 0.823 57 A HN 0.196 nan 8.150 nan 0.000 0.482 58 S N 0.398 116.112 115.700 0.024 0.000 2.448 58 S HA 0.217 4.674 4.470 -0.022 0.000 0.279 58 S C 0.790 175.425 174.600 0.058 0.000 1.195 58 S CA -0.500 57.740 58.200 0.067 0.000 1.051 58 S CB 0.309 63.560 63.200 0.084 0.000 0.948 58 S HN 0.382 nan 8.310 nan 0.000 0.493 59 E N 3.669 123.916 120.200 0.077 0.000 2.216 59 E HA -0.075 4.262 4.350 -0.022 0.000 0.192 59 E C 1.214 177.882 176.600 0.113 0.000 0.988 59 E CA 0.790 57.233 56.400 0.071 0.000 0.834 59 E CB -0.163 29.574 29.700 0.061 0.000 0.772 59 E HN 0.808 nan 8.360 nan 0.000 0.479 60 D N 0.582 121.084 120.400 0.171 0.000 2.149 60 D HA -0.085 4.542 4.640 -0.022 0.000 0.201 60 D C 2.059 178.589 176.300 0.382 0.000 0.972 60 D CA 0.348 54.507 54.000 0.265 0.000 0.835 60 D CB 0.005 40.983 40.800 0.296 0.000 0.966 60 D HN 0.099 nan 8.370 nan 0.000 0.476 61 L N 0.245 121.610 121.223 0.236 0.000 2.017 61 L HA -0.181 4.146 4.340 -0.022 0.000 0.208 61 L C 2.212 179.070 176.870 -0.019 0.000 1.073 61 L CA 1.389 56.140 54.840 -0.150 0.000 0.745 61 L CB -0.186 41.605 42.059 -0.447 0.000 0.894 61 L HN -0.044 nan 8.230 nan 0.000 0.432 62 K N -0.055 120.353 120.400 0.014 0.000 2.032 62 K HA -0.291 4.016 4.320 -0.022 0.000 0.209 62 K C 2.202 178.842 176.600 0.065 0.000 1.048 62 K CA 2.057 58.354 56.287 0.018 0.000 0.927 62 K CB -0.173 32.336 32.500 0.015 0.000 0.712 62 K HN 0.300 nan 8.250 nan 0.000 0.441 63 K N 0.255 120.725 120.400 0.117 0.000 2.063 63 K HA -0.261 4.046 4.320 -0.022 0.000 0.208 63 K C 2.130 178.837 176.600 0.179 0.000 1.048 63 K CA 1.900 58.269 56.287 0.136 0.000 0.928 63 K CB -0.228 32.363 32.500 0.151 0.000 0.713 63 K HN 0.182 nan 8.250 nan 0.000 0.442 64 H N -0.489 118.692 119.070 0.185 0.000 2.387 64 H HA -0.002 4.540 4.556 -0.024 0.000 0.299 64 H C 1.840 177.250 175.328 0.137 0.000 1.090 64 H CA 2.067 58.253 56.048 0.229 0.000 1.332 64 H CB -0.484 29.543 29.762 0.443 0.000 1.386 64 H HN 0.382 nan 8.280 nan 0.000 0.516 65 G N -0.996 107.835 108.800 0.051 0.000 2.440 65 G HA2 -0.298 3.649 3.960 -0.022 0.000 0.218 65 G HA3 -0.298 3.649 3.960 -0.022 0.000 0.218 65 G C 1.753 176.635 174.900 -0.030 0.000 1.154 65 G CA 1.368 46.448 45.100 -0.033 0.000 0.767 65 G HN 0.472 nan 8.290 nan 0.000 0.552 66 T N 0.898 115.453 114.554 0.001 0.000 2.708 66 T HA -0.129 4.208 4.350 -0.022 0.000 0.266 66 T C 2.549 177.255 174.700 0.010 0.000 1.037 66 T CA 1.290 63.398 62.100 0.013 0.000 1.146 66 T CB -0.364 68.522 68.868 0.030 0.000 0.865 66 T HN 0.067 nan 8.240 nan 0.000 0.435 67 V N 1.386 121.293 119.914 -0.010 0.000 2.252 67 V HA -0.198 3.909 4.120 -0.022 0.000 0.249 67 V C 2.688 178.761 176.094 -0.036 0.000 1.056 67 V CA 1.601 63.891 62.300 -0.017 0.000 1.022 67 V CB -0.919 30.901 31.823 -0.005 0.000 0.641 67 V HN 0.320 nan 8.190 nan 0.000 0.445 68 V N -0.128 119.711 119.914 -0.125 0.000 2.231 68 V HA -0.296 3.810 4.120 -0.022 0.000 0.248 68 V C 2.288 178.402 176.094 0.034 0.000 1.054 68 V CA 2.365 64.636 62.300 -0.048 0.000 1.015 68 V CB -0.645 31.136 31.823 -0.070 0.000 0.638 68 V HN 0.451 nan 8.190 nan 0.000 0.444 69 L N -0.495 120.768 121.223 0.067 0.000 2.156 69 L HA -0.123 4.204 4.340 -0.022 0.000 0.208 69 L C 2.611 179.642 176.870 0.268 0.000 1.095 69 L CA 1.651 56.613 54.840 0.203 0.000 0.770 69 L CB -1.090 41.060 42.059 0.152 0.000 0.914 69 L HN 0.381 nan 8.230 nan 0.000 0.439 70 T N 0.309 114.951 114.554 0.146 0.000 2.746 70 T HA -0.184 4.153 4.350 -0.022 0.000 0.267 70 T C 2.078 176.819 174.700 0.068 0.000 1.039 70 T CA 1.434 63.610 62.100 0.127 0.000 1.142 70 T CB -0.201 68.715 68.868 0.078 0.000 0.866 70 T HN 0.452 nan 8.240 nan 0.000 0.444 71 A N 1.211 124.055 122.820 0.040 0.000 1.902 71 A HA -0.009 4.297 4.320 -0.022 0.000 0.217 71 A C 2.245 179.782 177.584 -0.078 0.000 1.181 71 A CA 1.285 53.325 52.037 0.006 0.000 0.623 71 A CB -0.798 18.226 19.000 0.039 0.000 0.818 71 A HN 0.397 nan 8.150 nan 0.000 0.443 72 L N 0.122 121.271 121.223 -0.124 0.000 2.056 72 L HA 0.016 4.343 4.340 -0.022 0.000 0.207 72 L C 2.407 178.945 176.870 -0.553 0.000 1.078 72 L CA 2.265 56.887 54.840 -0.364 0.000 0.749 72 L CB -1.180 40.657 42.059 -0.370 0.000 0.901 72 L HN 0.306 nan 8.230 nan 0.000 0.433 73 G N -0.923 107.591 108.800 -0.477 0.000 2.446 73 G HA2 -0.254 3.693 3.960 -0.022 0.000 0.217 73 G HA3 -0.254 3.693 3.960 -0.022 0.000 0.217 73 G C 1.554 176.207 174.900 -0.411 0.000 1.168 73 G CA 0.722 45.389 45.100 -0.722 0.000 0.771 73 G HN 0.610 nan 8.290 nan 0.000 0.551 74 G N 1.293 109.982 108.800 -0.185 0.000 2.599 74 G HA2 -0.312 3.635 3.960 -0.022 0.000 0.219 74 G HA3 -0.312 3.635 3.960 -0.022 0.000 0.219 74 G C 1.788 176.596 174.900 -0.152 0.000 1.193 74 G CA 1.170 46.196 45.100 -0.123 0.000 0.778 74 G HN 0.456 nan 8.290 nan 0.000 0.589 75 I N 0.491 120.961 120.570 -0.167 0.000 2.127 75 I HA -0.183 3.973 4.170 -0.022 0.000 0.241 75 I C 2.817 178.843 176.117 -0.152 0.000 1.075 75 I CA 0.904 62.134 61.300 -0.118 0.000 1.334 75 I CB -0.358 37.574 38.000 -0.114 0.000 1.040 75 I HN 0.137 nan 8.210 nan 0.000 0.405 76 L N 0.389 121.427 121.223 -0.309 0.000 2.079 76 L HA -0.236 4.091 4.340 -0.022 0.000 0.210 76 L C 2.353 179.022 176.870 -0.335 0.000 1.081 76 L CA 1.549 56.209 54.840 -0.299 0.000 0.752 76 L CB -0.633 41.134 42.059 -0.487 0.000 0.896 76 L HN 0.204 nan 8.230 nan 0.000 0.433 77 K N -0.288 119.924 120.400 -0.312 0.000 2.515 77 K HA -0.092 4.215 4.320 -0.022 0.000 0.196 77 K C 1.631 178.077 176.600 -0.257 0.000 1.038 77 K CA 0.482 56.623 56.287 -0.245 0.000 0.967 77 K CB 0.126 32.525 32.500 -0.168 0.000 0.780 77 K HN 0.089 nan 8.250 nan 0.000 0.483 78 K N 0.762 121.007 120.400 -0.259 0.000 2.426 78 K HA 0.041 4.348 4.320 -0.022 0.000 0.193 78 K C -0.153 176.206 176.600 -0.402 0.000 1.028 78 K CA 0.267 56.420 56.287 -0.224 0.000 1.047 78 K CB 0.244 32.697 32.500 -0.078 0.000 0.821 78 K HN 0.057 nan 8.250 nan 0.000 0.513 79 K N 0.335 120.245 120.400 -0.816 0.000 3.278 79 K HA -0.254 4.052 4.320 -0.022 0.000 0.270 79 K C 0.702 176.713 176.600 -0.981 0.000 0.955 79 K CA 0.294 55.502 56.287 -1.799 0.000 0.723 79 K CB -2.000 29.517 32.500 -1.637 0.000 1.382 79 K HN 0.497 nan 8.250 nan 0.000 0.461 80 G N -0.139 108.292 108.800 -0.614 0.000 2.284 80 G HA2 -0.360 3.587 3.960 -0.022 0.000 0.261 80 G HA3 -0.360 3.587 3.960 -0.022 0.000 0.261 80 G C 0.044 174.485 174.900 -0.765 0.000 0.997 80 G CA 0.777 45.505 45.100 -0.620 0.000 0.621 80 G HN 0.664 nan 8.290 nan 0.000 0.534 81 H N 0.969 119.823 119.070 -0.361 0.000 2.983 81 H HA 0.403 4.948 4.556 -0.018 0.000 0.222 81 H C 1.534 176.783 175.328 -0.132 0.000 1.828 81 H CA 0.715 56.632 56.048 -0.218 0.000 1.309 81 H CB -0.660 29.008 29.762 -0.157 0.000 1.644 81 H HN 0.826 nan 8.280 nan 0.000 0.561 82 H N -1.239 117.813 119.070 -0.029 0.000 2.672 82 H HA 0.102 4.643 4.556 -0.025 0.000 0.277 82 H C 1.483 176.808 175.328 -0.004 0.000 1.074 82 H CA 0.070 56.105 56.048 -0.022 0.000 1.173 82 H CB 0.584 30.331 29.762 -0.026 0.000 1.558 82 H HN 0.381 nan 8.280 nan 0.000 0.539 83 E N 2.712 123.051 120.200 0.231 0.000 2.114 83 E HA -0.216 4.120 4.350 -0.022 0.000 0.199 83 E C 2.283 178.932 176.600 0.081 0.000 1.008 83 E CA 2.053 58.544 56.400 0.152 0.000 0.810 83 E CB -0.257 29.496 29.700 0.087 0.000 0.739 83 E HN 0.532 nan 8.360 nan 0.000 0.456 84 A N -0.129 122.731 122.820 0.067 0.000 1.968 84 A HA -0.104 4.203 4.320 -0.022 0.000 0.217 84 A C 1.938 179.544 177.584 0.036 0.000 1.169 84 A CA 1.562 53.624 52.037 0.042 0.000 0.638 84 A CB -0.397 18.623 19.000 0.033 0.000 0.812 84 A HN 0.288 nan 8.150 nan 0.000 0.446 85 E N -0.655 119.571 120.200 0.043 0.000 2.122 85 E HA 0.053 4.390 4.350 -0.022 0.000 0.190 85 E C 1.859 178.465 176.600 0.010 0.000 0.977 85 E CA 0.633 57.049 56.400 0.027 0.000 0.820 85 E CB -0.191 29.524 29.700 0.026 0.000 0.770 85 E HN 0.558 nan 8.360 nan 0.000 0.462 86 L N 0.665 121.878 121.223 -0.017 0.000 2.102 86 L HA -0.031 4.296 4.340 -0.022 0.000 0.202 86 L C 2.246 179.080 176.870 -0.059 0.000 1.076 86 L CA 1.236 56.023 54.840 -0.089 0.000 0.761 86 L CB -0.069 41.848 42.059 -0.236 0.000 0.921 86 L HN -0.026 nan 8.230 nan 0.000 0.444 87 K N -0.030 120.359 120.400 -0.019 0.000 2.044 87 K HA -0.178 4.129 4.320 -0.022 0.000 0.210 87 K C -0.646 175.960 176.600 0.009 0.000 1.049 87 K CA 1.993 58.276 56.287 -0.006 0.000 0.927 87 K CB -1.043 31.464 32.500 0.011 0.000 0.713 87 K HN 0.305 nan 8.250 nan 0.000 0.443 88 P HA -0.176 nan 4.420 nan 0.000 0.217 88 P C 1.728 179.072 177.300 0.073 0.000 1.150 88 P CA 1.128 64.251 63.100 0.039 0.000 0.832 88 P CB -0.083 31.642 31.700 0.042 0.000 0.787 89 L N -0.407 120.857 121.223 0.070 0.000 1.989 89 L HA -0.205 4.122 4.340 -0.022 0.000 0.211 89 L C 2.665 179.586 176.870 0.085 0.000 1.071 89 L CA 2.141 57.036 54.840 0.093 0.000 0.749 89 L CB -1.274 40.780 42.059 -0.008 0.000 0.890 89 L HN -0.023 nan 8.230 nan 0.000 0.431 90 A N -0.532 122.283 122.820 -0.008 0.000 1.884 90 A HA -0.313 3.994 4.320 -0.022 0.000 0.219 90 A C 2.110 179.798 177.584 0.173 0.000 1.197 90 A CA 2.104 54.172 52.037 0.051 0.000 0.637 90 A CB -0.632 18.351 19.000 -0.028 0.000 0.827 90 A HN 0.570 nan 8.150 nan 0.000 0.450 91 Q N -0.490 119.359 119.800 0.081 0.000 2.079 91 Q HA -0.130 4.197 4.340 -0.022 0.000 0.200 91 Q C 2.558 178.534 176.000 -0.040 0.000 0.974 91 Q CA 1.840 57.651 55.803 0.013 0.000 0.840 91 Q CB -0.295 28.441 28.738 -0.004 0.000 0.898 91 Q HN 0.874 nan 8.270 nan 0.000 0.430 92 S N -0.013 115.704 115.700 0.027 0.000 2.402 92 S HA -0.168 4.289 4.470 -0.022 0.000 0.229 92 S C 1.551 176.071 174.600 -0.133 0.000 1.021 92 S CA 1.130 59.272 58.200 -0.097 0.000 0.974 92 S CB -0.354 62.826 63.200 -0.033 0.000 0.800 92 S HN 0.392 nan 8.310 nan 0.000 0.484 93 H N 1.815 120.904 119.070 0.031 0.000 2.428 93 H HA 0.382 4.924 4.556 -0.023 0.000 0.296 93 H C 2.443 177.607 175.328 -0.274 0.000 1.062 93 H CA 1.078 57.185 56.048 0.098 0.000 1.350 93 H CB -0.653 29.263 29.762 0.255 0.000 1.403 93 H HN 0.586 nan 8.280 nan 0.000 0.533 94 A N -0.153 122.400 122.820 -0.446 0.000 1.840 94 A HA -0.129 4.178 4.320 -0.022 0.000 0.214 94 A C 2.360 179.286 177.584 -1.097 0.000 1.198 94 A CA 2.001 53.158 52.037 -1.467 0.000 0.608 94 A CB -0.779 17.444 19.000 -1.295 0.000 0.839 94 A HN 0.416 nan 8.150 nan 0.000 0.443 95 T N -0.688 113.523 114.554 -0.572 0.000 2.809 95 T HA -0.030 4.306 4.350 -0.022 0.000 0.260 95 T C 2.036 176.537 174.700 -0.333 0.000 1.039 95 T CA 1.607 63.480 62.100 -0.377 0.000 1.141 95 T CB -0.085 68.639 68.868 -0.241 0.000 0.869 95 T HN 0.517 nan 8.240 nan 0.000 0.437 96 K N 0.034 120.192 120.400 -0.402 0.000 2.020 96 K HA -0.018 4.289 4.320 -0.022 0.000 0.206 96 K C 2.235 178.595 176.600 -0.400 0.000 1.038 96 K CA 0.808 56.829 56.287 -0.443 0.000 0.947 96 K CB 0.028 32.146 32.500 -0.637 0.000 0.744 96 K HN 0.304 nan 8.250 nan 0.000 0.442 97 H N 1.231 120.154 119.070 -0.245 0.000 2.544 97 H HA 0.130 4.670 4.556 -0.026 0.000 0.269 97 H C -0.104 175.118 175.328 -0.176 0.000 0.970 97 H CA 0.672 56.573 56.048 -0.245 0.000 1.219 97 H CB 0.386 29.928 29.762 -0.367 0.000 1.421 97 H HN 0.159 nan 8.280 nan 0.000 0.555 98 K N 0.541 120.846 120.400 -0.158 0.000 3.239 98 K HA -0.134 4.172 4.320 -0.022 0.000 0.270 98 K C -0.637 176.065 176.600 0.169 0.000 1.049 98 K CA 0.251 56.511 56.287 -0.045 0.000 0.769 98 K CB -2.048 30.496 32.500 0.074 0.000 1.305 98 K HN 0.217 nan 8.250 nan 0.000 0.469 99 I N 1.877 122.532 120.570 0.141 0.000 2.287 99 I HA 0.182 4.339 4.170 -0.022 0.000 0.290 99 I C -1.737 174.574 176.117 0.323 0.000 1.069 99 I CA -2.891 58.555 61.300 0.242 0.000 1.237 99 I CB 0.170 38.395 38.000 0.375 0.000 1.418 99 I HN -0.066 nan 8.210 nan 0.000 0.481 100 P HA 0.096 nan 4.420 nan 0.000 0.268 100 P C 1.293 178.630 177.300 0.063 0.000 1.208 100 P CA -0.207 62.841 63.100 -0.087 0.000 0.777 100 P CB 1.291 32.702 31.700 -0.480 0.000 0.875 101 I N 2.037 122.715 120.570 0.179 0.000 2.335 101 I HA -0.261 3.896 4.170 -0.022 0.000 0.251 101 I C 2.212 178.285 176.117 -0.074 0.000 1.129 101 I CA 1.794 63.137 61.300 0.072 0.000 1.402 101 I CB -0.337 37.671 38.000 0.014 0.000 1.069 101 I HN 0.322 nan 8.210 nan 0.000 0.424 102 K N -0.462 119.834 120.400 -0.173 0.000 2.113 102 K HA -0.250 4.057 4.320 -0.022 0.000 0.208 102 K C 2.006 178.269 176.600 -0.561 0.000 1.047 102 K CA 1.720 57.782 56.287 -0.375 0.000 0.928 102 K CB -0.273 31.988 32.500 -0.398 0.000 0.716 102 K HN 0.319 nan 8.250 nan 0.000 0.446 103 Y N 0.713 120.769 120.300 -0.407 0.000 2.293 103 Y HA -0.119 4.423 4.550 -0.012 0.000 0.291 103 Y C 1.875 177.778 175.900 0.005 0.000 1.137 103 Y CA 0.716 58.724 58.100 -0.154 0.000 1.202 103 Y CB -0.531 38.024 38.460 0.158 0.000 0.990 103 Y HN 0.037 nan 8.280 nan 0.000 0.537 104 L N -0.248 121.074 121.223 0.165 0.000 2.093 104 L HA -0.169 4.158 4.340 -0.022 0.000 0.208 104 L C 2.467 179.407 176.870 0.116 0.000 1.085 104 L CA 1.565 56.497 54.840 0.154 0.000 0.755 104 L CB -0.541 41.550 42.059 0.053 0.000 0.904 104 L HN 0.177 nan 8.230 nan 0.000 0.435 105 E N 0.583 120.784 120.200 0.002 0.000 2.058 105 E HA -0.243 4.094 4.350 -0.022 0.000 0.194 105 E C 2.226 178.904 176.600 0.130 0.000 0.997 105 E CA 1.514 57.923 56.400 0.016 0.000 0.801 105 E CB -0.067 29.585 29.700 -0.080 0.000 0.746 105 E HN 0.307 nan 8.360 nan 0.000 0.450 106 F N 1.218 121.186 119.950 0.030 0.000 2.065 106 F HA -0.180 4.351 4.527 0.008 0.000 0.298 106 F C 2.492 178.315 175.800 0.038 0.000 1.112 106 F CA 0.950 58.903 58.000 -0.078 0.000 1.212 106 F CB -0.910 37.876 39.000 -0.357 0.000 0.975 106 F HN 0.125 nan 8.300 nan 0.000 0.476 107 I N -0.940 119.804 120.570 0.290 0.000 2.493 107 I HA -0.259 3.898 4.170 -0.022 0.000 0.254 107 I C 2.239 178.471 176.117 0.192 0.000 1.160 107 I CA 0.855 62.287 61.300 0.220 0.000 1.445 107 I CB -0.206 37.932 38.000 0.230 0.000 1.086 107 I HN 0.031 nan 8.210 nan 0.000 0.433 108 S N 0.633 116.454 115.700 0.202 0.000 2.356 108 S HA -0.195 4.262 4.470 -0.022 0.000 0.223 108 S C 1.530 176.240 174.600 0.182 0.000 1.032 108 S CA 1.553 59.861 58.200 0.181 0.000 1.005 108 S CB -0.295 63.013 63.200 0.180 0.000 0.867 108 S HN 0.504 nan 8.310 nan 0.000 0.449 109 D N 1.634 122.155 120.400 0.201 0.000 2.144 109 D HA 0.024 4.650 4.640 -0.022 0.000 0.200 109 D C 2.118 178.546 176.300 0.214 0.000 0.978 109 D CA 1.122 55.249 54.000 0.211 0.000 0.833 109 D CB -0.451 40.485 40.800 0.226 0.000 0.961 109 D HN 0.373 nan 8.370 nan 0.000 0.470 110 A N 0.887 123.821 122.820 0.189 0.000 1.902 110 A HA -0.145 4.162 4.320 -0.022 0.000 0.217 110 A C 2.378 180.058 177.584 0.160 0.000 1.181 110 A CA 0.879 53.011 52.037 0.158 0.000 0.623 110 A CB -0.741 18.321 19.000 0.104 0.000 0.818 110 A HN 0.184 nan 8.150 nan 0.000 0.443 111 I N 0.063 120.715 120.570 0.137 0.000 2.151 111 I HA -0.279 3.877 4.170 -0.022 0.000 0.243 111 I C 2.217 178.393 176.117 0.099 0.000 1.080 111 I CA 1.101 62.465 61.300 0.107 0.000 1.339 111 I CB -0.366 37.701 38.000 0.112 0.000 1.039 111 I HN 0.260 nan 8.210 nan 0.000 0.409 112 I N 0.302 120.974 120.570 0.171 0.000 2.163 112 I HA -0.332 3.825 4.170 -0.022 0.000 0.243 112 I C 2.611 178.902 176.117 0.290 0.000 1.085 112 I CA 1.963 63.413 61.300 0.249 0.000 1.347 112 I CB -1.702 36.491 38.000 0.321 0.000 1.044 112 I HN 0.359 nan 8.210 nan 0.000 0.408 113 H N 0.955 120.145 119.070 0.199 0.000 2.293 113 H HA -0.108 4.435 4.556 -0.023 0.000 0.300 113 H C 2.227 177.629 175.328 0.124 0.000 1.082 113 H CA 2.113 58.272 56.048 0.185 0.000 1.308 113 H CB -0.125 29.704 29.762 0.112 0.000 1.375 113 H HN 0.009 nan 8.280 nan 0.000 0.495 114 V N 0.731 120.705 119.914 0.100 0.000 2.392 114 V HA -0.270 3.837 4.120 -0.022 0.000 0.249 114 V C 2.678 178.720 176.094 -0.087 0.000 1.059 114 V CA 1.873 64.162 62.300 -0.018 0.000 1.051 114 V CB -0.650 31.174 31.823 0.002 0.000 0.658 114 V HN 0.418 nan 8.190 nan 0.000 0.455 115 L N -1.143 120.011 121.223 -0.115 0.000 2.046 115 L HA -0.190 4.136 4.340 -0.022 0.000 0.208 115 L C 2.665 179.455 176.870 -0.134 0.000 1.077 115 L CA 1.552 56.240 54.840 -0.253 0.000 0.747 115 L CB -0.826 40.631 42.059 -1.002 0.000 0.896 115 L HN 0.408 nan 8.230 nan 0.000 0.432 116 H N -1.329 117.754 119.070 0.023 0.000 2.353 116 H HA -0.141 4.401 4.556 -0.023 0.000 0.300 116 H C 2.610 177.895 175.328 -0.073 0.000 1.090 116 H CA 1.744 57.854 56.048 0.103 0.000 1.327 116 H CB -0.095 29.718 29.762 0.086 0.000 1.383 116 H HN 0.239 nan 8.280 nan 0.000 0.508 117 S N 0.290 115.923 115.700 -0.110 0.000 2.368 117 S HA -0.114 4.343 4.470 -0.022 0.000 0.225 117 S C 1.907 176.395 174.600 -0.187 0.000 1.030 117 S CA 1.322 59.415 58.200 -0.179 0.000 0.999 117 S CB 0.101 63.162 63.200 -0.231 0.000 0.844 117 S HN 0.378 nan 8.310 nan 0.000 0.459 118 K N -0.580 119.647 120.400 -0.288 0.000 2.361 118 K HA 0.102 4.409 4.320 -0.022 0.000 0.196 118 K C 0.121 176.250 176.600 -0.785 0.000 1.039 118 K CA 0.518 56.471 56.287 -0.557 0.000 1.001 118 K CB 0.147 32.188 32.500 -0.765 0.000 0.795 118 K HN 0.484 nan 8.250 nan 0.000 0.495 119 H N 0.568 119.615 119.070 -0.039 0.000 2.624 119 H HA 0.189 4.731 4.556 -0.023 0.000 0.233 119 H C -2.639 172.734 175.328 0.076 0.000 1.376 119 H CA -2.058 53.996 56.048 0.009 0.000 1.137 119 H CB 0.182 29.939 29.762 -0.008 0.000 1.867 119 H HN 0.033 nan 8.280 nan 0.000 0.547 120 P HA 0.005 nan 4.420 nan 0.000 0.263 120 P C 1.265 178.642 177.300 0.128 0.000 1.195 120 P CA 1.229 64.403 63.100 0.122 0.000 0.762 120 P CB 0.888 32.615 31.700 0.045 0.000 0.799 121 G N 3.370 112.264 108.800 0.157 0.000 2.220 121 G HA2 -0.296 3.650 3.960 -0.022 0.000 0.269 121 G HA3 -0.296 3.650 3.960 -0.022 0.000 0.269 121 G C 0.618 175.588 174.900 0.116 0.000 0.977 121 G CA 0.653 45.820 45.100 0.112 0.000 0.634 121 G HN 0.579 nan 8.290 nan 0.000 0.539 122 D N -1.150 119.347 120.400 0.161 0.000 2.424 122 D HA 0.377 5.004 4.640 -0.022 0.000 0.220 122 D C -0.041 176.387 176.300 0.213 0.000 1.150 122 D CA -0.536 53.557 54.000 0.154 0.000 0.831 122 D CB -0.122 40.774 40.800 0.159 0.000 0.981 122 D HN 0.242 nan 8.370 nan 0.000 0.500 123 F N 0.407 120.372 119.950 0.025 0.000 2.824 123 F HA 0.598 5.110 4.527 -0.025 0.000 0.375 123 F C 0.175 175.975 175.800 -0.001 0.000 1.190 123 F CA -0.922 57.044 58.000 -0.057 0.000 1.180 123 F CB 0.524 39.414 39.000 -0.182 0.000 1.477 123 F HN -0.115 nan 8.300 nan 0.000 0.542 124 G N 1.877 110.587 108.800 -0.149 0.000 2.621 124 G HA2 0.423 4.370 3.960 -0.022 0.000 0.271 124 G HA3 0.423 4.370 3.960 -0.022 0.000 0.271 124 G C 0.800 175.544 174.900 -0.259 0.000 1.236 124 G CA -0.195 44.821 45.100 -0.140 0.000 0.958 124 G HN 0.869 nan 8.290 nan 0.000 0.512 125 A N -0.035 122.697 122.820 -0.148 0.000 1.902 125 A HA -0.097 4.210 4.320 -0.022 0.000 0.217 125 A C 2.067 179.563 177.584 -0.147 0.000 1.181 125 A CA 2.379 54.334 52.037 -0.136 0.000 0.623 125 A CB -0.611 18.345 19.000 -0.073 0.000 0.818 125 A HN 0.701 nan 8.150 nan 0.000 0.443 126 D N 0.630 120.962 120.400 -0.113 0.000 2.097 126 D HA -0.070 4.556 4.640 -0.022 0.000 0.195 126 D C 1.847 178.083 176.300 -0.106 0.000 0.989 126 D CA 1.737 55.685 54.000 -0.088 0.000 0.827 126 D CB -0.926 39.843 40.800 -0.053 0.000 0.966 126 D HN 0.392 nan 8.370 nan 0.000 0.456 127 A N 0.335 123.070 122.820 -0.143 0.000 1.898 127 A HA -0.239 4.067 4.320 -0.022 0.000 0.216 127 A C 2.309 179.800 177.584 -0.155 0.000 1.181 127 A CA 1.978 53.962 52.037 -0.088 0.000 0.620 127 A CB -0.992 18.005 19.000 -0.006 0.000 0.819 127 A HN 0.361 nan 8.150 nan 0.000 0.442 128 Q N -0.574 118.858 119.800 -0.613 0.000 2.014 128 Q HA -0.175 4.152 4.340 -0.022 0.000 0.207 128 Q C 2.110 178.055 176.000 -0.091 0.000 0.993 128 Q CA 2.153 57.677 55.803 -0.464 0.000 0.850 128 Q CB -0.710 27.738 28.738 -0.483 0.000 0.916 128 Q HN 0.566 nan 8.270 nan 0.000 0.417 129 G N 0.225 108.964 108.800 -0.103 0.000 2.574 129 G HA2 -0.360 3.586 3.960 -0.022 0.000 0.220 129 G HA3 -0.360 3.586 3.960 -0.022 0.000 0.220 129 G C 1.446 176.315 174.900 -0.053 0.000 1.173 129 G CA 1.489 46.553 45.100 -0.059 0.000 0.772 129 G HN 0.567 nan 8.290 nan 0.000 0.585 130 A N -0.212 122.574 122.820 -0.057 0.000 1.873 130 A HA 0.090 4.397 4.320 -0.022 0.000 0.215 130 A C 2.351 179.900 177.584 -0.058 0.000 1.186 130 A CA 2.315 54.298 52.037 -0.090 0.000 0.616 130 A CB -0.383 18.574 19.000 -0.071 0.000 0.823 130 A HN 0.401 nan 8.150 nan 0.000 0.442 131 M N 0.202 119.838 119.600 0.059 0.000 2.159 131 M HA -0.092 4.375 4.480 -0.022 0.000 0.263 131 M C 1.959 178.318 176.300 0.097 0.000 1.063 131 M CA 2.395 57.771 55.300 0.127 0.000 1.110 131 M CB -1.132 31.641 32.600 0.289 0.000 1.374 131 M HN 0.371 nan 8.290 nan 0.000 0.411 132 T N 0.465 115.074 114.554 0.092 0.000 2.684 132 T HA -0.174 4.163 4.350 -0.022 0.000 0.267 132 T C 1.837 176.555 174.700 0.031 0.000 1.036 132 T CA 1.800 63.946 62.100 0.076 0.000 1.148 132 T CB -0.211 68.697 68.868 0.067 0.000 0.863 132 T HN 0.427 nan 8.240 nan 0.000 0.436 133 K N 0.926 121.308 120.400 -0.029 0.000 2.044 133 K HA -0.101 4.206 4.320 -0.022 0.000 0.210 133 K C 2.644 179.195 176.600 -0.082 0.000 1.049 133 K CA 1.384 57.622 56.287 -0.081 0.000 0.927 133 K CB -0.363 32.032 32.500 -0.174 0.000 0.713 133 K HN 0.304 nan 8.250 nan 0.000 0.443 134 A N 1.145 123.898 122.820 -0.111 0.000 1.902 134 A HA -0.152 4.155 4.320 -0.022 0.000 0.217 134 A C 2.101 179.758 177.584 0.121 0.000 1.181 134 A CA 1.356 53.381 52.037 -0.020 0.000 0.623 134 A CB -0.591 18.431 19.000 0.036 0.000 0.818 134 A HN 0.188 nan 8.150 nan 0.000 0.443 135 L N -0.957 120.327 121.223 0.100 0.000 2.109 135 L HA -0.157 4.169 4.340 -0.022 0.000 0.207 135 L C 2.565 179.554 176.870 0.199 0.000 1.086 135 L CA 1.347 56.279 54.840 0.153 0.000 0.760 135 L CB -0.533 41.602 42.059 0.127 0.000 0.910 135 L HN 0.470 nan 8.230 nan 0.000 0.437 136 E N 0.036 120.309 120.200 0.121 0.000 2.077 136 E HA -0.259 4.078 4.350 -0.022 0.000 0.193 136 E C 2.086 178.744 176.600 0.097 0.000 0.989 136 E CA 1.049 57.502 56.400 0.089 0.000 0.800 136 E CB -0.148 29.580 29.700 0.046 0.000 0.746 136 E HN 0.224 nan 8.360 nan 0.000 0.452 137 L N 0.780 122.078 121.223 0.126 0.000 2.012 137 L HA -0.185 4.141 4.340 -0.022 0.000 0.210 137 L C 2.121 179.130 176.870 0.231 0.000 1.073 137 L CA 1.612 56.555 54.840 0.173 0.000 0.748 137 L CB -0.674 41.522 42.059 0.228 0.000 0.891 137 L HN 0.093 nan 8.230 nan 0.000 0.431 138 F N 0.569 120.572 119.950 0.088 0.000 2.043 138 F HA -0.294 4.239 4.527 0.011 0.000 0.297 138 F C 2.787 178.533 175.800 -0.090 0.000 1.121 138 F CA 2.367 60.342 58.000 -0.041 0.000 1.199 138 F CB -0.512 38.459 39.000 -0.049 0.000 0.968 138 F HN 0.082 nan 8.300 nan 0.000 0.478 139 R N 0.088 120.529 120.500 -0.099 0.000 2.081 139 R HA -0.216 4.110 4.340 -0.022 0.000 0.235 139 R C 2.187 178.345 176.300 -0.238 0.000 1.131 139 R CA 1.783 57.734 56.100 -0.248 0.000 0.960 139 R CB -0.599 29.683 30.300 -0.031 0.000 0.856 139 R HN 0.378 nan 8.270 nan 0.000 0.436 140 N N 0.306 118.941 118.700 -0.109 0.000 2.188 140 N HA -0.141 4.586 4.740 -0.022 0.000 0.184 140 N C 0.968 176.415 175.510 -0.105 0.000 1.018 140 N CA 1.697 54.697 53.050 -0.083 0.000 0.858 140 N CB -0.057 38.419 38.487 -0.019 0.000 0.989 140 N HN 0.193 nan 8.380 nan 0.000 0.426 141 D N -0.231 120.109 120.400 -0.100 0.000 2.149 141 D HA -0.015 4.612 4.640 -0.022 0.000 0.201 141 D C 1.895 178.071 176.300 -0.207 0.000 0.972 141 D CA 0.560 54.509 54.000 -0.085 0.000 0.835 141 D CB -0.080 40.757 40.800 0.061 0.000 0.966 141 D HN 0.380 nan 8.370 nan 0.000 0.476 142 I N 1.016 121.350 120.570 -0.394 0.000 2.252 142 I HA -0.223 3.934 4.170 -0.022 0.000 0.245 142 I C 2.419 178.220 176.117 -0.527 0.000 1.102 142 I CA 0.847 61.829 61.300 -0.531 0.000 1.385 142 I CB -0.161 37.357 38.000 -0.802 0.000 1.064 142 I HN -0.080 nan 8.210 nan 0.000 0.414 143 A N 0.863 123.435 122.820 -0.413 0.000 1.908 143 A HA -0.218 4.089 4.320 -0.022 0.000 0.218 143 A C 2.556 180.089 177.584 -0.086 0.000 1.181 143 A CA 1.982 53.865 52.037 -0.256 0.000 0.627 143 A CB -0.871 18.040 19.000 -0.149 0.000 0.818 143 A HN 0.437 nan 8.150 nan 0.000 0.445 144 A N -0.173 122.599 122.820 -0.081 0.000 1.883 144 A HA -0.179 4.127 4.320 -0.022 0.000 0.217 144 A C 2.061 179.657 177.584 0.019 0.000 1.186 144 A CA 1.931 53.956 52.037 -0.021 0.000 0.624 144 A CB -0.371 18.615 19.000 -0.023 0.000 0.822 144 A HN 0.379 nan 8.150 nan 0.000 0.444 145 K N -0.960 119.445 120.400 0.008 0.000 2.097 145 K HA -0.104 4.203 4.320 -0.022 0.000 0.205 145 K C 1.792 178.517 176.600 0.209 0.000 1.050 145 K CA 1.157 57.487 56.287 0.073 0.000 0.938 145 K CB -0.714 31.812 32.500 0.044 0.000 0.718 145 K HN 0.600 nan 8.250 nan 0.000 0.442 146 Y N 1.798 122.105 120.300 0.011 0.000 2.181 146 Y HA -0.135 4.394 4.550 -0.034 0.000 0.288 146 Y C 2.474 178.419 175.900 0.075 0.000 1.146 146 Y CA 0.743 58.893 58.100 0.084 0.000 1.164 146 Y CB -0.584 37.955 38.460 0.132 0.000 0.982 146 Y HN 0.090 nan 8.280 nan 0.000 0.515 147 K N 0.793 121.319 120.400 0.210 0.000 2.063 147 K HA -0.263 4.043 4.320 -0.022 0.000 0.208 147 K C 2.144 178.792 176.600 0.080 0.000 1.048 147 K CA 1.802 58.155 56.287 0.110 0.000 0.928 147 K CB -0.193 32.345 32.500 0.064 0.000 0.713 147 K HN 0.471 nan 8.250 nan 0.000 0.442 148 E N 0.773 121.019 120.200 0.077 0.000 2.097 148 E HA -0.221 4.116 4.350 -0.022 0.000 0.196 148 E C 1.835 178.465 176.600 0.049 0.000 1.000 148 E CA 1.443 57.874 56.400 0.053 0.000 0.804 148 E CB -0.195 29.533 29.700 0.045 0.000 0.740 148 E HN 0.394 nan 8.360 nan 0.000 0.454 149 L N -0.141 121.123 121.223 0.068 0.000 2.478 149 L HA 0.142 4.468 4.340 -0.022 0.000 0.223 149 L C 1.604 178.510 176.870 0.059 0.000 1.140 149 L CA 0.419 55.288 54.840 0.048 0.000 0.842 149 L CB -0.255 41.820 42.059 0.025 0.000 0.953 149 L HN 0.490 nan 8.230 nan 0.000 0.452 150 G N 0.508 109.349 108.800 0.068 0.000 2.198 150 G HA2 -0.353 3.593 3.960 -0.022 0.000 0.260 150 G HA3 -0.353 3.593 3.960 -0.022 0.000 0.260 150 G C 0.080 175.011 174.900 0.051 0.000 1.025 150 G CA -0.038 45.088 45.100 0.043 0.000 0.769 150 G HN 0.259 nan 8.290 nan 0.000 0.507 151 F N 1.004 120.892 119.950 -0.104 0.000 2.438 151 F HA 0.602 5.100 4.527 -0.048 0.000 0.356 151 F C 0.688 176.394 175.800 -0.156 0.000 1.099 151 F CA -0.161 57.718 58.000 -0.200 0.000 1.185 151 F CB 0.811 39.553 39.000 -0.430 0.000 1.115 151 F HN 0.530 nan 8.300 nan 0.000 0.526 152 Q N 0.000 119.257 119.800 -0.905 0.000 2.315 152 Q HA 0.000 4.327 4.340 -0.022 0.000 0.214 152 Q CA 0.000 55.386 55.803 -0.695 0.000 1.022 152 Q CB 0.000 28.274 28.738 -0.773 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481