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 1sct_1_D DATA FIRST_RESID 2 DATA SEQUENCE KVAELANAVV SNADQKDLLR MSWGVLSVDM EGTGLMLMAN LFKTSPSAKG DATA SEQUENCE KFARLGDVSA GKDNSKLRGH SITLMYALQN FVDALDDVER LKCVVEKFAV DATA SEQUENCE NHINRQISAD EFGEIVGPLR QTLKARMGNY FDEDTVAAWA SLVAVVQASL 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.580 176.600 -0.033 0.000 0.988 2 K CA 0.000 56.271 56.287 -0.026 0.000 0.838 2 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 3 V N 1.139 121.031 119.914 -0.036 0.000 2.392 3 V HA -0.265 3.855 4.120 -0.000 0.000 0.249 3 V C 2.439 178.509 176.094 -0.039 0.000 1.059 3 V CA 2.466 64.740 62.300 -0.043 0.000 1.051 3 V CB -1.103 30.696 31.823 -0.040 0.000 0.658 3 V HN 0.861 nan 8.190 nan 0.000 0.455 4 A N -0.546 122.255 122.820 -0.031 0.000 1.855 4 A HA -0.234 4.086 4.320 -0.000 0.000 0.215 4 A C 2.332 179.898 177.584 -0.030 0.000 1.191 4 A CA 1.794 53.814 52.037 -0.028 0.000 0.613 4 A CB -0.530 18.457 19.000 -0.022 0.000 0.829 4 A HN 0.540 nan 8.150 nan 0.000 0.442 5 E N -0.110 120.072 120.200 -0.029 0.000 2.038 5 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 5 E C 2.039 178.619 176.600 -0.035 0.000 1.000 5 E CA 1.474 57.857 56.400 -0.028 0.000 0.803 5 E CB -0.234 29.451 29.700 -0.024 0.000 0.750 5 E HN 0.636 nan 8.360 nan 0.000 0.448 6 L N 0.144 121.343 121.223 -0.040 0.000 2.046 6 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 6 L C 2.684 179.517 176.870 -0.062 0.000 1.077 6 L CA 1.040 55.850 54.840 -0.051 0.000 0.747 6 L CB -0.498 41.528 42.059 -0.055 0.000 0.896 6 L HN 0.148 nan 8.230 nan 0.000 0.432 7 A N 0.174 122.958 122.820 -0.061 0.000 1.933 7 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 7 A C 2.036 179.586 177.584 -0.057 0.000 1.175 7 A CA 2.188 54.185 52.037 -0.066 0.000 0.628 7 A CB -0.776 18.193 19.000 -0.052 0.000 0.814 7 A HN 0.469 nan 8.150 nan 0.000 0.444 8 N N -0.359 118.313 118.700 -0.046 0.000 2.188 8 N HA -0.029 4.711 4.740 -0.000 0.000 0.184 8 N C 1.799 177.283 175.510 -0.042 0.000 1.018 8 N CA 1.189 54.215 53.050 -0.039 0.000 0.858 8 N CB -0.214 38.254 38.487 -0.032 0.000 0.989 8 N HN 0.429 nan 8.380 nan 0.000 0.426 9 A N -0.119 122.674 122.820 -0.046 0.000 1.898 9 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 9 A C 2.258 179.807 177.584 -0.060 0.000 1.181 9 A CA 1.197 53.205 52.037 -0.048 0.000 0.620 9 A CB -0.714 18.257 19.000 -0.047 0.000 0.819 9 A HN 0.149 nan 8.150 nan 0.000 0.442 10 V N -0.468 119.401 119.914 -0.075 0.000 2.358 10 V HA -0.196 3.923 4.120 -0.000 0.000 0.246 10 V C 2.544 178.587 176.094 -0.085 0.000 1.047 10 V CA 1.867 64.110 62.300 -0.095 0.000 1.035 10 V CB -0.716 31.030 31.823 -0.127 0.000 0.658 10 V HN 0.352 nan 8.190 nan 0.000 0.452 11 V N -0.100 119.771 119.914 -0.070 0.000 2.407 11 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 11 V C 2.451 178.516 176.094 -0.049 0.000 1.055 11 V CA 2.269 64.535 62.300 -0.058 0.000 1.049 11 V CB -0.497 31.298 31.823 -0.046 0.000 0.662 11 V HN 0.556 nan 8.190 nan 0.000 0.455 12 S N -0.241 115.432 115.700 -0.045 0.000 2.489 12 S HA -0.016 4.454 4.470 -0.000 0.000 0.228 12 S C 1.149 175.725 174.600 -0.040 0.000 0.995 12 S CA 0.300 58.477 58.200 -0.038 0.000 0.934 12 S CB -0.316 62.864 63.200 -0.033 0.000 0.771 12 S HN 0.576 nan 8.310 nan 0.000 0.522 13 N N 1.556 120.226 118.700 -0.049 0.000 2.645 13 N HA 0.398 5.137 4.740 -0.000 0.000 0.233 13 N C 0.654 176.132 175.510 -0.053 0.000 1.058 13 N CA -0.062 52.958 53.050 -0.049 0.000 0.942 13 N CB 0.964 39.417 38.487 -0.056 0.000 1.210 13 N HN 0.117 nan 8.380 nan 0.000 0.512 14 A N 3.221 126.016 122.820 -0.041 0.000 1.908 14 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 14 A C 1.650 179.210 177.584 -0.040 0.000 1.181 14 A CA 1.450 53.464 52.037 -0.038 0.000 0.627 14 A CB -0.227 18.756 19.000 -0.028 0.000 0.818 14 A HN 0.585 nan 8.150 nan 0.000 0.445 15 D N -0.979 119.398 120.400 -0.038 0.000 2.104 15 D HA -0.187 4.453 4.640 -0.000 0.000 0.194 15 D C 2.090 178.361 176.300 -0.049 0.000 0.994 15 D CA 1.658 55.637 54.000 -0.036 0.000 0.830 15 D CB -0.373 40.408 40.800 -0.031 0.000 0.959 15 D HN 0.705 nan 8.370 nan 0.000 0.452 16 Q N 0.471 120.233 119.800 -0.064 0.000 2.119 16 Q HA -0.151 4.188 4.340 -0.000 0.000 0.201 16 Q C 1.811 177.742 176.000 -0.116 0.000 0.972 16 Q CA 1.164 56.912 55.803 -0.092 0.000 0.847 16 Q CB 0.121 28.799 28.738 -0.100 0.000 0.903 16 Q HN 0.120 nan 8.270 nan 0.000 0.433 17 K N 0.324 120.663 120.400 -0.101 0.000 2.097 17 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 17 K C 1.668 178.225 176.600 -0.071 0.000 1.049 17 K CA 1.502 57.727 56.287 -0.102 0.000 0.933 17 K CB 0.078 32.532 32.500 -0.076 0.000 0.717 17 K HN 0.272 nan 8.250 nan 0.000 0.442 18 D N 0.770 121.141 120.400 -0.047 0.000 2.117 18 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 18 D C 1.846 178.138 176.300 -0.012 0.000 0.987 18 D CA 1.053 55.040 54.000 -0.021 0.000 0.829 18 D CB -0.089 40.702 40.800 -0.016 0.000 0.961 18 D HN 0.136 nan 8.370 nan 0.000 0.460 19 L N 0.182 121.385 121.223 -0.033 0.000 2.093 19 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 19 L C 2.506 179.377 176.870 0.002 0.000 1.085 19 L CA 0.486 55.319 54.840 -0.012 0.000 0.755 19 L CB -0.230 41.808 42.059 -0.034 0.000 0.904 19 L HN 0.023 nan 8.230 nan 0.000 0.435 20 L N -0.814 120.342 121.223 -0.110 0.000 2.056 20 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 20 L C 2.794 179.717 176.870 0.087 0.000 1.078 20 L CA 1.203 55.931 54.840 -0.187 0.000 0.749 20 L CB -0.411 41.359 42.059 -0.482 0.000 0.901 20 L HN 0.163 nan 8.230 nan 0.000 0.433 21 R N -0.554 119.987 120.500 0.069 0.000 2.075 21 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 21 R C 2.321 178.742 176.300 0.202 0.000 1.126 21 R CA 1.377 57.573 56.100 0.160 0.000 0.963 21 R CB -0.306 30.045 30.300 0.085 0.000 0.858 21 R HN 0.316 nan 8.270 nan 0.000 0.435 22 M N 0.972 120.650 119.600 0.130 0.000 2.086 22 M HA -0.179 4.301 4.480 -0.000 0.000 0.261 22 M C 2.052 178.441 176.300 0.149 0.000 1.067 22 M CA 2.338 57.702 55.300 0.107 0.000 1.116 22 M CB -0.075 32.563 32.600 0.064 0.000 1.348 22 M HN 0.177 nan 8.290 nan 0.000 0.407 23 S N -0.558 115.276 115.700 0.224 0.000 2.428 23 S HA -0.188 4.282 4.470 -0.000 0.000 0.230 23 S C 1.894 176.678 174.600 0.307 0.000 1.014 23 S CA 0.683 59.041 58.200 0.263 0.000 0.957 23 S CB -1.326 62.101 63.200 0.379 0.000 0.784 23 S HN 0.813 nan 8.310 nan 0.000 0.499 24 W N 2.756 124.206 121.300 0.250 0.000 2.342 24 W HA -0.121 4.538 4.660 -0.000 0.000 0.297 24 W C 2.085 178.658 176.519 0.091 0.000 1.213 24 W CA 1.154 58.625 57.345 0.210 0.000 1.251 24 W CB -0.746 28.846 29.460 0.218 0.000 1.136 24 W HN 0.473 nan 8.180 nan 0.000 0.526 25 G N 0.386 109.196 108.800 0.017 0.000 2.462 25 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 25 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 25 G C 1.263 176.055 174.900 -0.180 0.000 1.121 25 G CA 1.421 46.462 45.100 -0.100 0.000 0.758 25 G HN 0.262 nan 8.290 nan 0.000 0.559 26 V N 0.164 119.991 119.914 -0.145 0.000 2.949 26 V HA 0.147 4.267 4.120 -0.000 0.000 0.245 26 V C 2.647 178.606 176.094 -0.226 0.000 1.086 26 V CA 0.523 62.740 62.300 -0.138 0.000 1.097 26 V CB 0.049 31.844 31.823 -0.047 0.000 0.762 26 V HN 0.309 nan 8.190 nan 0.000 0.470 27 L N 0.919 121.953 121.223 -0.315 0.000 2.217 27 L HA -0.044 4.296 4.340 -0.000 0.000 0.211 27 L C 2.301 178.800 176.870 -0.618 0.000 1.107 27 L CA 1.576 56.175 54.840 -0.403 0.000 0.783 27 L CB -0.475 41.359 42.059 -0.375 0.000 0.919 27 L HN 0.508 nan 8.230 nan 0.000 0.442 28 S N -1.854 113.313 115.700 -0.888 0.000 2.575 28 S HA 0.048 4.518 4.470 -0.000 0.000 0.215 28 S C 1.647 175.985 174.600 -0.438 0.000 0.966 28 S CA -0.166 57.507 58.200 -0.878 0.000 0.911 28 S CB 0.054 62.509 63.200 -1.242 0.000 0.780 28 S HN 0.091 nan 8.310 nan 0.000 0.514 29 V N 1.627 121.351 119.914 -0.317 0.000 2.358 29 V HA -0.025 4.095 4.120 -0.000 0.000 0.246 29 V C 0.844 176.845 176.094 -0.155 0.000 1.047 29 V CA 1.866 64.052 62.300 -0.190 0.000 1.035 29 V CB -0.451 31.288 31.823 -0.141 0.000 0.658 29 V HN 0.542 nan 8.190 nan 0.000 0.452 30 D N -1.012 119.287 120.400 -0.168 0.000 2.432 30 D HA 0.265 4.904 4.640 -0.000 0.000 0.265 30 D C 1.021 177.231 176.300 -0.150 0.000 1.160 30 D CA -0.248 53.677 54.000 -0.125 0.000 0.911 30 D CB 0.705 41.448 40.800 -0.095 0.000 1.052 30 D HN -0.082 nan 8.370 nan 0.000 0.508 31 M N 0.979 120.487 119.600 -0.152 0.000 2.080 31 M HA -0.122 4.358 4.480 -0.000 0.000 0.260 31 M C 1.807 178.049 176.300 -0.097 0.000 1.068 31 M CA 1.404 56.605 55.300 -0.165 0.000 1.109 31 M CB -0.619 31.884 32.600 -0.162 0.000 1.342 31 M HN 0.530 nan 8.290 nan 0.000 0.405 32 E N -0.082 120.090 120.200 -0.047 0.000 2.051 32 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 32 E C 2.080 178.654 176.600 -0.043 0.000 0.991 32 E CA 1.400 57.786 56.400 -0.023 0.000 0.799 32 E CB -0.180 29.520 29.700 0.000 0.000 0.748 32 E HN 0.531 nan 8.360 nan 0.000 0.449 33 G N -0.300 108.467 108.800 -0.054 0.000 2.418 33 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 33 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 33 G C 1.598 176.451 174.900 -0.077 0.000 1.158 33 G CA 1.288 46.353 45.100 -0.058 0.000 0.771 33 G HN 0.267 nan 8.290 nan 0.000 0.545 34 T N 0.831 115.322 114.554 -0.105 0.000 2.857 34 T HA 0.031 4.381 4.350 -0.000 0.000 0.266 34 T C 2.500 177.128 174.700 -0.122 0.000 1.048 34 T CA 1.215 63.239 62.100 -0.127 0.000 1.139 34 T CB -0.422 68.342 68.868 -0.173 0.000 0.874 34 T HN 0.334 nan 8.240 nan 0.000 0.455 35 G N 1.841 110.575 108.800 -0.109 0.000 2.446 35 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.217 35 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.217 35 G C 1.415 176.260 174.900 -0.092 0.000 1.168 35 G CA 0.495 45.534 45.100 -0.102 0.000 0.771 35 G HN 0.303 nan 8.290 nan 0.000 0.551 36 L N 0.264 121.449 121.223 -0.063 0.000 2.042 36 L HA 0.042 4.382 4.340 -0.000 0.000 0.210 36 L C 2.826 179.659 176.870 -0.062 0.000 1.076 36 L CA 1.724 56.538 54.840 -0.042 0.000 0.749 36 L CB -0.781 41.264 42.059 -0.022 0.000 0.893 36 L HN 0.331 nan 8.230 nan 0.000 0.432 37 M N -1.797 117.757 119.600 -0.078 0.000 2.159 37 M HA -0.220 4.260 4.480 -0.000 0.000 0.263 37 M C 2.124 178.353 176.300 -0.118 0.000 1.063 37 M CA 1.552 56.800 55.300 -0.086 0.000 1.110 37 M CB -0.039 32.507 32.600 -0.089 0.000 1.374 37 M HN 0.264 nan 8.290 nan 0.000 0.411 38 L N 0.546 121.684 121.223 -0.143 0.000 2.056 38 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 38 L C 2.162 178.882 176.870 -0.251 0.000 1.078 38 L CA 1.719 56.450 54.840 -0.182 0.000 0.749 38 L CB -0.519 41.430 42.059 -0.182 0.000 0.901 38 L HN 0.334 nan 8.230 nan 0.000 0.433 39 M N -0.868 118.572 119.600 -0.268 0.000 2.132 39 M HA -0.085 4.395 4.480 -0.000 0.000 0.263 39 M C 2.420 178.411 176.300 -0.515 0.000 1.065 39 M CA 1.612 56.623 55.300 -0.482 0.000 1.122 39 M CB -1.488 30.933 32.600 -0.299 0.000 1.365 39 M HN 0.408 nan 8.290 nan 0.000 0.411 40 A N 1.077 123.805 122.820 -0.152 0.000 1.883 40 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 40 A C 1.988 179.547 177.584 -0.042 0.000 1.186 40 A CA 1.999 54.042 52.037 0.010 0.000 0.624 40 A CB -0.834 18.168 19.000 0.004 0.000 0.822 40 A HN 0.493 nan 8.150 nan 0.000 0.444 41 N N -0.380 118.253 118.700 -0.113 0.000 2.188 41 N HA -0.115 4.625 4.740 -0.000 0.000 0.184 41 N C 1.592 177.014 175.510 -0.147 0.000 1.018 41 N CA 1.410 54.397 53.050 -0.106 0.000 0.858 41 N CB -0.560 37.859 38.487 -0.114 0.000 0.989 41 N HN 0.435 nan 8.380 nan 0.000 0.426 42 L N 0.184 121.234 121.223 -0.288 0.000 2.046 42 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 42 L C 1.594 178.330 176.870 -0.224 0.000 1.077 42 L CA 1.529 56.171 54.840 -0.331 0.000 0.747 42 L CB -0.630 41.094 42.059 -0.557 0.000 0.896 42 L HN -0.064 nan 8.230 nan 0.000 0.432 43 F N -0.219 119.688 119.950 -0.073 0.000 2.325 43 F HA -0.050 4.477 4.527 -0.000 0.000 0.299 43 F C 2.400 178.183 175.800 -0.028 0.000 1.090 43 F CA 0.920 58.892 58.000 -0.048 0.000 1.392 43 F CB -0.827 38.131 39.000 -0.070 0.000 1.053 43 F HN 0.052 nan 8.300 nan 0.000 0.521 44 K N -0.291 120.186 120.400 0.129 0.000 2.026 44 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 44 K C 2.178 178.805 176.600 0.046 0.000 1.048 44 K CA 1.808 58.136 56.287 0.067 0.000 0.929 44 K CB -0.518 31.997 32.500 0.025 0.000 0.713 44 K HN 0.047 nan 8.250 nan 0.000 0.439 45 T N -1.175 113.396 114.554 0.029 0.000 3.009 45 T HA 0.077 4.427 4.350 -0.000 0.000 0.258 45 T C 0.150 174.869 174.700 0.032 0.000 1.063 45 T CA 0.514 62.623 62.100 0.015 0.000 1.139 45 T CB 0.139 68.998 68.868 -0.014 0.000 0.890 45 T HN 0.076 nan 8.240 nan 0.000 0.471 46 S N 1.838 117.571 115.700 0.055 0.000 2.667 46 S HA 0.349 4.819 4.470 -0.000 0.000 0.304 46 S C -1.792 172.887 174.600 0.130 0.000 1.135 46 S CA -1.830 56.418 58.200 0.080 0.000 1.125 46 S CB 1.458 64.705 63.200 0.078 0.000 0.996 46 S HN 0.034 nan 8.310 nan 0.000 0.474 47 P HA -0.099 nan 4.420 nan 0.000 0.215 47 P C 1.150 178.514 177.300 0.107 0.000 1.157 47 P CA 1.276 64.431 63.100 0.091 0.000 0.868 47 P CB -0.068 31.665 31.700 0.056 0.000 0.788 48 S N 0.115 115.876 115.700 0.102 0.000 2.515 48 S HA 0.074 4.544 4.470 -0.000 0.000 0.231 48 S C 2.157 176.851 174.600 0.158 0.000 0.987 48 S CA 0.839 59.100 58.200 0.102 0.000 0.936 48 S CB -0.787 62.459 63.200 0.076 0.000 0.766 48 S HN 0.209 nan 8.310 nan 0.000 0.528 49 A N 2.122 125.087 122.820 0.240 0.000 1.969 49 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 49 A C 2.025 179.951 177.584 0.571 0.000 1.169 49 A CA 1.581 53.855 52.037 0.396 0.000 0.635 49 A CB -0.453 18.803 19.000 0.428 0.000 0.810 49 A HN 0.469 nan 8.150 nan 0.000 0.445 50 K N -0.194 120.442 120.400 0.394 0.000 2.209 50 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 50 K C 1.860 178.534 176.600 0.123 0.000 1.048 50 K CA 1.370 57.750 56.287 0.156 0.000 0.940 50 K CB -0.526 31.915 32.500 -0.098 0.000 0.729 50 K HN 0.331 nan 8.250 nan 0.000 0.451 51 G N 1.001 109.865 108.800 0.106 0.000 2.432 51 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.219 51 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.219 51 G C 1.308 176.227 174.900 0.033 0.000 1.135 51 G CA 0.457 45.589 45.100 0.052 0.000 0.767 51 G HN 0.166 nan 8.290 nan 0.000 0.550 52 K N 0.003 120.422 120.400 0.032 0.000 2.217 52 K HA 0.075 4.395 4.320 -0.000 0.000 0.202 52 K C 0.905 177.330 176.600 -0.292 0.000 1.051 52 K CA 0.298 56.495 56.287 -0.150 0.000 0.952 52 K CB -0.175 32.180 32.500 -0.241 0.000 0.736 52 K HN 0.432 nan 8.250 nan 0.000 0.453 53 F N 0.683 120.662 119.950 0.048 0.000 2.798 53 F HA 0.227 4.754 4.527 -0.000 0.000 0.291 53 F C 1.654 177.426 175.800 -0.046 0.000 1.174 53 F CA -0.446 57.559 58.000 0.009 0.000 1.392 53 F CB -0.301 38.755 39.000 0.093 0.000 0.966 53 F HN -0.093 nan 8.300 nan 0.000 0.509 54 A N 0.699 123.552 122.820 0.055 0.000 1.903 54 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 54 A C 2.551 180.145 177.584 0.016 0.000 1.191 54 A CA 1.942 53.990 52.037 0.017 0.000 0.638 54 A CB -0.617 18.381 19.000 -0.004 0.000 0.823 54 A HN 0.429 nan 8.150 nan 0.000 0.451 55 R N -0.170 120.342 120.500 0.021 0.000 2.127 55 R HA -0.105 4.235 4.340 -0.000 0.000 0.238 55 R C 1.670 177.991 176.300 0.034 0.000 1.134 55 R CA 1.589 57.703 56.100 0.023 0.000 0.975 55 R CB -0.431 29.882 30.300 0.022 0.000 0.865 55 R HN 0.601 nan 8.270 nan 0.000 0.447 56 L N 0.069 121.324 121.223 0.055 0.000 2.551 56 L HA 0.081 4.421 4.340 -0.000 0.000 0.228 56 L C 1.473 178.349 176.870 0.010 0.000 1.153 56 L CA 0.503 55.371 54.840 0.047 0.000 0.851 56 L CB -0.771 41.330 42.059 0.070 0.000 0.959 56 L HN 0.517 nan 8.230 nan 0.000 0.451 57 G N 0.983 109.779 108.800 -0.006 0.000 2.512 57 G HA2 -0.369 3.590 3.960 -0.000 0.000 0.254 57 G HA3 -0.369 3.590 3.960 -0.000 0.000 0.254 57 G C -0.253 174.615 174.900 -0.053 0.000 1.199 57 G CA 0.157 45.244 45.100 -0.022 0.000 0.941 57 G HN 0.356 nan 8.290 nan 0.000 0.569 58 D N 0.428 120.796 120.400 -0.052 0.000 2.416 58 D HA 0.409 5.048 4.640 -0.000 0.000 0.240 58 D C 1.515 177.753 176.300 -0.103 0.000 1.250 58 D CA 0.525 54.479 54.000 -0.076 0.000 0.967 58 D CB 0.767 41.536 40.800 -0.053 0.000 1.059 58 D HN 0.428 nan 8.370 nan 0.000 0.512 59 V N 2.847 122.648 119.914 -0.188 0.000 3.026 59 V HA -0.173 3.947 4.120 -0.000 0.000 0.265 59 V C 1.888 177.859 176.094 -0.205 0.000 1.121 59 V CA 1.570 63.699 62.300 -0.285 0.000 1.142 59 V CB -0.259 31.193 31.823 -0.619 0.000 0.730 59 V HN 0.523 nan 8.190 nan 0.000 0.503 60 S N 0.348 115.962 115.700 -0.144 0.000 2.489 60 S HA 0.021 4.491 4.470 -0.000 0.000 0.228 60 S C 2.051 176.628 174.600 -0.037 0.000 0.995 60 S CA 0.863 59.017 58.200 -0.076 0.000 0.934 60 S CB -0.123 63.039 63.200 -0.063 0.000 0.771 60 S HN 0.662 nan 8.310 nan 0.000 0.522 61 A N 1.368 124.166 122.820 -0.038 0.000 2.209 61 A HA 0.446 4.766 4.320 -0.000 0.000 0.212 61 A C 1.679 179.261 177.584 -0.004 0.000 1.158 61 A CA 0.909 52.935 52.037 -0.018 0.000 0.742 61 A CB -1.183 17.807 19.000 -0.018 0.000 0.790 61 A HN 0.685 nan 8.150 nan 0.000 0.472 62 G N 0.754 109.557 108.800 0.005 0.000 2.611 62 G HA2 -0.472 3.487 3.960 -0.000 0.000 0.301 62 G HA3 -0.472 3.487 3.960 -0.000 0.000 0.301 62 G C 0.926 175.838 174.900 0.020 0.000 1.233 62 G CA 1.175 46.288 45.100 0.021 0.000 0.993 62 G HN 1.128 nan 8.290 nan 0.000 0.553 63 K N 0.276 120.685 120.400 0.014 0.000 2.515 63 K HA 0.133 4.453 4.320 -0.000 0.000 0.196 63 K C 1.286 177.893 176.600 0.013 0.000 1.038 63 K CA 1.869 58.165 56.287 0.015 0.000 0.967 63 K CB 0.122 32.627 32.500 0.009 0.000 0.780 63 K HN 0.335 nan 8.250 nan 0.000 0.483 64 D N 0.953 121.358 120.400 0.008 0.000 2.355 64 D HA -0.050 4.590 4.640 -0.000 0.000 0.218 64 D C -0.334 175.970 176.300 0.007 0.000 1.004 64 D CA 0.376 54.379 54.000 0.006 0.000 0.880 64 D CB 0.004 40.805 40.800 0.001 0.000 0.911 64 D HN 0.250 nan 8.370 nan 0.000 0.528 65 N N 0.553 119.259 118.700 0.010 0.000 2.426 65 N HA -0.013 4.727 4.740 -0.000 0.000 0.257 65 N C 0.981 176.506 175.510 0.026 0.000 1.002 65 N CA -0.050 53.008 53.050 0.012 0.000 0.942 65 N CB 1.438 39.928 38.487 0.005 0.000 1.112 65 N HN -0.209 nan 8.380 nan 0.000 0.499 66 S N 3.713 119.429 115.700 0.027 0.000 2.446 66 S HA 0.010 4.480 4.470 -0.000 0.000 0.225 66 S C 1.335 175.966 174.600 0.052 0.000 1.016 66 S CA 0.564 58.785 58.200 0.036 0.000 0.943 66 S CB 0.002 63.219 63.200 0.029 0.000 0.786 66 S HN 0.586 nan 8.310 nan 0.000 0.508 67 K N 0.571 121.004 120.400 0.055 0.000 2.097 67 K HA 0.083 4.403 4.320 -0.000 0.000 0.205 67 K C 2.010 178.680 176.600 0.117 0.000 1.050 67 K CA 1.146 57.480 56.287 0.078 0.000 0.938 67 K CB -0.372 32.167 32.500 0.065 0.000 0.718 67 K HN 0.299 nan 8.250 nan 0.000 0.442 68 L N 1.430 122.712 121.223 0.098 0.000 2.056 68 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 68 L C 2.299 179.251 176.870 0.137 0.000 1.078 68 L CA 1.546 56.464 54.840 0.131 0.000 0.749 68 L CB -0.352 41.760 42.059 0.088 0.000 0.901 68 L HN 0.013 nan 8.230 nan 0.000 0.433 69 R N -0.641 119.912 120.500 0.088 0.000 2.073 69 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 69 R C 2.187 178.532 176.300 0.075 0.000 1.134 69 R CA 1.448 57.589 56.100 0.067 0.000 0.952 69 R CB -0.846 29.482 30.300 0.046 0.000 0.850 69 R HN 0.538 nan 8.270 nan 0.000 0.433 70 G N -0.529 108.322 108.800 0.086 0.000 2.440 70 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.218 70 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.218 70 G C 1.270 176.235 174.900 0.108 0.000 1.154 70 G CA 1.470 46.622 45.100 0.087 0.000 0.767 70 G HN 0.547 nan 8.290 nan 0.000 0.552 71 H N 0.625 119.738 119.070 0.072 0.000 2.363 71 H HA 0.062 4.618 4.556 -0.000 0.000 0.301 71 H C 2.700 178.067 175.328 0.065 0.000 1.074 71 H CA 1.870 57.970 56.048 0.087 0.000 1.354 71 H CB -0.035 29.797 29.762 0.117 0.000 1.397 71 H HN 0.275 nan 8.280 nan 0.000 0.516 72 S N -0.104 115.570 115.700 -0.043 0.000 2.383 72 S HA -0.079 4.391 4.470 -0.000 0.000 0.227 72 S C 2.217 176.769 174.600 -0.081 0.000 1.026 72 S CA 1.283 59.424 58.200 -0.098 0.000 0.981 72 S CB -0.159 63.039 63.200 -0.004 0.000 0.818 72 S HN 0.395 nan 8.310 nan 0.000 0.472 73 I N 1.427 121.996 120.570 -0.003 0.000 2.252 73 I HA -0.153 4.017 4.170 -0.000 0.000 0.245 73 I C 2.403 178.615 176.117 0.157 0.000 1.102 73 I CA 1.084 62.431 61.300 0.077 0.000 1.385 73 I CB -0.629 37.444 38.000 0.121 0.000 1.064 73 I HN 0.237 nan 8.210 nan 0.000 0.414 74 T N 1.573 116.176 114.554 0.082 0.000 2.867 74 T HA -0.094 4.256 4.350 -0.000 0.000 0.268 74 T C 1.968 176.672 174.700 0.006 0.000 1.057 74 T CA 0.773 62.937 62.100 0.106 0.000 1.136 74 T CB -0.167 68.721 68.868 0.033 0.000 0.874 74 T HN 0.258 nan 8.240 nan 0.000 0.466 75 L N 0.685 121.809 121.223 -0.165 0.000 2.083 75 L HA -0.036 4.304 4.340 -0.000 0.000 0.209 75 L C 1.984 178.771 176.870 -0.138 0.000 1.083 75 L CA 1.838 56.554 54.840 -0.206 0.000 0.752 75 L CB -0.815 41.073 42.059 -0.284 0.000 0.899 75 L HN 0.227 nan 8.230 nan 0.000 0.433 76 M N -0.854 118.697 119.600 -0.082 0.000 2.213 76 M HA -0.219 4.261 4.480 -0.000 0.000 0.263 76 M C 2.186 178.417 176.300 -0.114 0.000 1.062 76 M CA 1.471 56.742 55.300 -0.049 0.000 1.105 76 M CB -1.286 31.250 32.600 -0.107 0.000 1.385 76 M HN 0.278 nan 8.290 nan 0.000 0.417 77 Y N -0.089 120.222 120.300 0.019 0.000 2.457 77 Y HA 0.043 4.593 4.550 -0.000 0.000 0.292 77 Y C 2.483 178.318 175.900 -0.108 0.000 1.125 77 Y CA 0.982 59.090 58.100 0.013 0.000 1.254 77 Y CB -0.658 37.817 38.460 0.024 0.000 1.012 77 Y HN 0.251 nan 8.280 nan 0.000 0.555 78 A N 0.009 122.735 122.820 -0.157 0.000 1.898 78 A HA -0.108 4.211 4.320 -0.000 0.000 0.216 78 A C 2.143 179.291 177.584 -0.725 0.000 1.181 78 A CA 1.237 52.942 52.037 -0.553 0.000 0.620 78 A CB -0.884 17.518 19.000 -0.997 0.000 0.819 78 A HN 0.448 nan 8.150 nan 0.000 0.442 79 L N -0.987 119.966 121.223 -0.450 0.000 2.093 79 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 79 L C 2.841 179.401 176.870 -0.517 0.000 1.085 79 L CA 1.678 56.345 54.840 -0.289 0.000 0.755 79 L CB -0.490 41.541 42.059 -0.046 0.000 0.904 79 L HN 0.496 nan 8.230 nan 0.000 0.435 80 Q N 0.716 120.159 119.800 -0.595 0.000 2.124 80 Q HA -0.241 4.099 4.340 -0.000 0.000 0.202 80 Q C 1.952 177.781 176.000 -0.286 0.000 0.977 80 Q CA 1.840 57.285 55.803 -0.595 0.000 0.850 80 Q CB -0.275 28.402 28.738 -0.101 0.000 0.901 80 Q HN 0.329 nan 8.270 nan 0.000 0.429 81 N N -0.640 117.962 118.700 -0.163 0.000 2.084 81 N HA -0.139 4.601 4.740 -0.000 0.000 0.190 81 N C 1.293 176.826 175.510 0.038 0.000 1.030 81 N CA 1.305 54.334 53.050 -0.035 0.000 0.849 81 N CB -0.329 38.175 38.487 0.029 0.000 1.012 81 N HN 0.240 nan 8.380 nan 0.000 0.423 82 F N 0.951 120.883 119.950 -0.030 0.000 2.095 82 F HA -0.088 4.439 4.527 -0.000 0.000 0.298 82 F C 2.572 178.281 175.800 -0.152 0.000 1.104 82 F CA 0.507 58.476 58.000 -0.051 0.000 1.232 82 F CB -1.151 37.830 39.000 -0.031 0.000 0.987 82 F HN -0.125 nan 8.300 nan 0.000 0.475 83 V N 0.141 120.007 119.914 -0.080 0.000 2.392 83 V HA -0.275 3.845 4.120 -0.000 0.000 0.249 83 V C 1.797 177.815 176.094 -0.128 0.000 1.059 83 V CA 2.128 64.294 62.300 -0.224 0.000 1.051 83 V CB -0.568 30.914 31.823 -0.568 0.000 0.658 83 V HN 0.214 nan 8.190 nan 0.000 0.455 84 D N -0.036 120.311 120.400 -0.088 0.000 2.363 84 D HA 0.061 4.701 4.640 -0.000 0.000 0.220 84 D C 1.676 177.978 176.300 0.004 0.000 0.994 84 D CA 1.077 55.061 54.000 -0.027 0.000 0.890 84 D CB 0.092 40.890 40.800 -0.003 0.000 0.906 84 D HN 0.480 nan 8.370 nan 0.000 0.530 85 A N -0.029 122.807 122.820 0.026 0.000 2.379 85 A HA 0.187 4.507 4.320 -0.000 0.000 0.236 85 A C 1.802 179.387 177.584 0.002 0.000 1.272 85 A CA -0.206 51.851 52.037 0.034 0.000 0.886 85 A CB -0.318 18.735 19.000 0.089 0.000 0.962 85 A HN 0.148 nan 8.150 nan 0.000 0.504 86 L N -0.809 120.398 121.223 -0.026 0.000 2.465 86 L HA -0.039 4.301 4.340 -0.000 0.000 0.224 86 L C 0.796 177.641 176.870 -0.041 0.000 1.145 86 L CA 0.650 55.459 54.840 -0.052 0.000 0.834 86 L CB -0.053 41.958 42.059 -0.080 0.000 0.944 86 L HN 0.240 nan 8.230 nan 0.000 0.451 87 D N -0.811 119.574 120.400 -0.025 0.000 2.363 87 D HA 0.057 4.697 4.640 -0.000 0.000 0.214 87 D C -0.063 176.228 176.300 -0.015 0.000 1.093 87 D CA 0.446 54.434 54.000 -0.020 0.000 0.837 87 D CB 0.554 41.346 40.800 -0.013 0.000 0.948 87 D HN 0.104 nan 8.370 nan 0.000 0.507 88 D N 0.363 120.755 120.400 -0.013 0.000 2.478 88 D HA 0.043 4.683 4.640 -0.000 0.000 0.240 88 D C 1.300 177.594 176.300 -0.010 0.000 1.364 88 D CA -0.466 53.529 54.000 -0.009 0.000 0.987 88 D CB 1.786 42.585 40.800 -0.002 0.000 1.328 88 D HN -0.298 nan 8.370 nan 0.000 0.584 89 V N 3.391 123.296 119.914 -0.016 0.000 2.392 89 V HA -0.172 3.947 4.120 -0.000 0.000 0.249 89 V C 2.140 178.227 176.094 -0.012 0.000 1.059 89 V CA 1.324 63.612 62.300 -0.019 0.000 1.051 89 V CB -0.246 31.564 31.823 -0.022 0.000 0.658 89 V HN 0.510 nan 8.190 nan 0.000 0.455 90 E N 0.235 120.430 120.200 -0.008 0.000 2.106 90 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 90 E C 2.280 178.881 176.600 0.002 0.000 0.984 90 E CA 1.123 57.520 56.400 -0.005 0.000 0.806 90 E CB -0.311 29.386 29.700 -0.005 0.000 0.750 90 E HN 0.618 nan 8.360 nan 0.000 0.458 91 R N 0.595 121.099 120.500 0.007 0.000 2.066 91 R HA -0.023 4.317 4.340 -0.000 0.000 0.232 91 R C 2.518 178.840 176.300 0.037 0.000 1.131 91 R CA 0.789 56.900 56.100 0.019 0.000 0.955 91 R CB -0.355 29.956 30.300 0.019 0.000 0.851 91 R HN 0.140 nan 8.270 nan 0.000 0.432 92 L N 0.972 122.214 121.223 0.032 0.000 2.012 92 L HA -0.229 4.110 4.340 -0.000 0.000 0.210 92 L C 2.443 179.338 176.870 0.042 0.000 1.073 92 L CA 1.743 56.610 54.840 0.044 0.000 0.748 92 L CB -0.340 41.714 42.059 -0.010 0.000 0.891 92 L HN 0.307 nan 8.230 nan 0.000 0.431 93 K N -0.489 119.918 120.400 0.011 0.000 2.001 93 K HA -0.283 4.037 4.320 -0.000 0.000 0.214 93 K C 2.212 178.822 176.600 0.016 0.000 1.050 93 K CA 2.109 58.398 56.287 0.004 0.000 0.934 93 K CB -0.426 32.069 32.500 -0.007 0.000 0.718 93 K HN 0.634 nan 8.250 nan 0.000 0.443 94 C N 0.012 119.319 119.300 0.011 0.000 2.435 94 C HA -0.005 4.455 4.460 -0.000 0.000 0.279 94 C C 2.603 177.590 174.990 -0.004 0.000 1.321 94 C CA 0.446 59.462 59.018 -0.003 0.000 1.752 94 C CB -1.234 26.498 27.740 -0.012 0.000 1.959 94 C HN 0.363 nan 8.230 nan 0.000 0.500 95 V N 0.176 120.117 119.914 0.045 0.000 2.591 95 V HA 0.021 4.141 4.120 -0.000 0.000 0.249 95 V C 2.365 178.593 176.094 0.224 0.000 1.053 95 V CA 1.862 64.198 62.300 0.059 0.000 1.068 95 V CB -1.250 30.684 31.823 0.185 0.000 0.689 95 V HN 0.401 nan 8.190 nan 0.000 0.462 96 V N 0.720 120.789 119.914 0.259 0.000 2.343 96 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 96 V C 2.763 178.951 176.094 0.158 0.000 1.051 96 V CA 2.573 65.023 62.300 0.250 0.000 1.036 96 V CB -0.687 31.163 31.823 0.045 0.000 0.654 96 V HN 0.604 nan 8.190 nan 0.000 0.451 97 E N 0.204 120.442 120.200 0.063 0.000 2.051 97 E HA -0.262 4.088 4.350 -0.000 0.000 0.192 97 E C 2.142 178.743 176.600 0.001 0.000 0.991 97 E CA 1.698 58.110 56.400 0.020 0.000 0.799 97 E CB -0.215 29.482 29.700 -0.005 0.000 0.748 97 E HN 0.562 nan 8.360 nan 0.000 0.449 98 K N -0.368 119.984 120.400 -0.079 0.000 2.026 98 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 98 K C 1.620 178.140 176.600 -0.132 0.000 1.048 98 K CA 1.484 57.660 56.287 -0.185 0.000 0.929 98 K CB -0.421 31.850 32.500 -0.381 0.000 0.713 98 K HN 0.080 nan 8.250 nan 0.000 0.439 99 F N 0.698 120.745 119.950 0.162 0.000 2.407 99 F HA 0.167 4.694 4.527 -0.000 0.000 0.299 99 F C 2.268 178.254 175.800 0.311 0.000 1.097 99 F CA 0.616 58.769 58.000 0.254 0.000 1.422 99 F CB -0.823 38.387 39.000 0.349 0.000 1.067 99 F HN 0.169 nan 8.300 nan 0.000 0.539 100 A N -0.092 122.909 122.820 0.302 0.000 1.855 100 A HA -0.117 4.203 4.320 -0.000 0.000 0.215 100 A C 2.461 180.141 177.584 0.159 0.000 1.191 100 A CA 1.770 53.906 52.037 0.166 0.000 0.613 100 A CB -1.245 17.782 19.000 0.044 0.000 0.829 100 A HN 0.127 nan 8.150 nan 0.000 0.442 101 V N 1.002 120.976 119.914 0.099 0.000 2.278 101 V HA -0.386 3.733 4.120 -0.000 0.000 0.251 101 V C 2.213 178.345 176.094 0.064 0.000 1.062 101 V CA 2.620 64.956 62.300 0.060 0.000 1.038 101 V CB -1.175 30.661 31.823 0.022 0.000 0.646 101 V HN 0.721 nan 8.190 nan 0.000 0.447 102 N N -1.174 117.567 118.700 0.070 0.000 2.192 102 N HA -0.211 4.529 4.740 -0.000 0.000 0.188 102 N C 1.657 177.096 175.510 -0.120 0.000 1.013 102 N CA 1.609 54.649 53.050 -0.017 0.000 0.863 102 N CB -0.219 38.256 38.487 -0.019 0.000 0.990 102 N HN 0.658 nan 8.380 nan 0.000 0.430 103 H N -0.337 118.825 119.070 0.154 0.000 2.465 103 H HA 0.196 4.752 4.556 -0.000 0.000 0.289 103 H C 1.798 177.179 175.328 0.088 0.000 1.022 103 H CA 0.528 56.667 56.048 0.152 0.000 1.340 103 H CB 0.235 30.139 29.762 0.237 0.000 1.437 103 H HN 0.140 nan 8.280 nan 0.000 0.539 104 I N 0.638 121.293 120.570 0.141 0.000 2.315 104 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 104 I C 1.552 177.698 176.117 0.048 0.000 1.117 104 I CA 0.800 62.149 61.300 0.082 0.000 1.404 104 I CB -0.090 37.943 38.000 0.055 0.000 1.071 104 I HN 0.313 nan 8.210 nan 0.000 0.419 105 N N 1.004 119.722 118.700 0.031 0.000 2.166 105 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 105 N C 1.555 177.066 175.510 0.001 0.000 1.019 105 N CA 1.108 54.163 53.050 0.010 0.000 0.856 105 N CB -0.281 38.205 38.487 -0.002 0.000 0.993 105 N HN 0.143 nan 8.380 nan 0.000 0.426 106 R N 1.159 121.657 120.500 -0.004 0.000 2.391 106 R HA 0.161 4.501 4.340 -0.000 0.000 0.249 106 R C -0.397 175.906 176.300 0.005 0.000 0.957 106 R CA -0.149 55.939 56.100 -0.020 0.000 1.093 106 R CB -0.604 29.658 30.300 -0.064 0.000 1.156 106 R HN 0.175 nan 8.270 nan 0.000 0.526 107 Q N 0.007 119.825 119.800 0.030 0.000 2.423 107 Q HA -0.200 4.140 4.340 -0.000 0.000 0.332 107 Q C -0.651 175.389 176.000 0.067 0.000 1.355 107 Q CA 0.714 56.543 55.803 0.044 0.000 0.947 107 Q CB -1.134 27.619 28.738 0.025 0.000 1.189 107 Q HN 0.189 nan 8.270 nan 0.000 0.418 108 I N 0.908 121.550 120.570 0.120 0.000 2.342 108 I HA 0.214 4.384 4.170 -0.000 0.000 0.291 108 I C 1.134 177.345 176.117 0.155 0.000 1.010 108 I CA -0.203 61.198 61.300 0.168 0.000 1.308 108 I CB 1.096 39.280 38.000 0.308 0.000 1.400 108 I HN 0.391 nan 8.210 nan 0.000 0.488 109 S N 4.847 120.625 115.700 0.129 0.000 2.693 109 S HA 0.542 5.011 4.470 -0.000 0.000 0.276 109 S C 1.225 175.900 174.600 0.126 0.000 1.192 109 S CA -0.099 58.160 58.200 0.099 0.000 0.994 109 S CB 1.700 64.944 63.200 0.074 0.000 1.012 109 S HN 0.687 nan 8.310 nan 0.000 0.550 110 A N 1.050 123.917 122.820 0.078 0.000 1.892 110 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 110 A C 1.750 179.409 177.584 0.126 0.000 1.188 110 A CA 2.041 54.124 52.037 0.077 0.000 0.631 110 A CB -1.310 17.708 19.000 0.030 0.000 0.822 110 A HN 0.881 nan 8.150 nan 0.000 0.447 111 D N -0.260 120.198 120.400 0.096 0.000 2.097 111 D HA -0.133 4.507 4.640 -0.000 0.000 0.195 111 D C 1.967 178.328 176.300 0.103 0.000 0.989 111 D CA 1.624 55.677 54.000 0.088 0.000 0.827 111 D CB -0.472 40.366 40.800 0.063 0.000 0.966 111 D HN 0.697 nan 8.370 nan 0.000 0.456 112 E N -0.464 119.805 120.200 0.115 0.000 2.150 112 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 112 E C 1.882 178.551 176.600 0.116 0.000 0.985 112 E CA 0.289 56.754 56.400 0.108 0.000 0.814 112 E CB -0.184 29.584 29.700 0.112 0.000 0.752 112 E HN 0.225 nan 8.360 nan 0.000 0.466 113 F N 1.317 121.279 119.950 0.019 0.000 2.186 113 F HA -0.031 4.496 4.527 -0.000 0.000 0.299 113 F C 2.251 178.052 175.800 0.001 0.000 1.090 113 F CA 1.526 59.521 58.000 -0.009 0.000 1.307 113 F CB -0.324 38.651 39.000 -0.042 0.000 1.019 113 F HN -0.022 nan 8.300 nan 0.000 0.489 114 G N -0.571 108.355 108.800 0.210 0.000 2.535 114 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 114 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 114 G C 1.359 176.281 174.900 0.036 0.000 1.122 114 G CA 0.605 45.781 45.100 0.127 0.000 0.769 114 G HN 0.447 nan 8.290 nan 0.000 0.549 115 E N -0.695 119.505 120.200 0.000 0.000 2.516 115 E HA 0.013 4.363 4.350 -0.000 0.000 0.199 115 E C 1.831 178.388 176.600 -0.071 0.000 1.069 115 E CA -0.144 56.243 56.400 -0.021 0.000 0.876 115 E CB 0.079 29.775 29.700 -0.007 0.000 0.843 115 E HN 0.497 nan 8.360 nan 0.000 0.530 116 I N -0.320 120.174 120.570 -0.126 0.000 3.419 116 I HA -0.124 4.046 4.170 -0.000 0.000 0.286 116 I C 1.640 177.705 176.117 -0.086 0.000 1.268 116 I CA 0.489 61.695 61.300 -0.157 0.000 1.414 116 I CB 0.431 38.270 38.000 -0.269 0.000 1.074 116 I HN -0.115 nan 8.210 nan 0.000 0.457 117 V N 0.697 120.593 119.914 -0.029 0.000 2.358 117 V HA -0.139 3.981 4.120 -0.000 0.000 0.246 117 V C 2.556 178.655 176.094 0.008 0.000 1.047 117 V CA 1.904 64.215 62.300 0.019 0.000 1.035 117 V CB -1.588 30.268 31.823 0.057 0.000 0.658 117 V HN 0.541 nan 8.190 nan 0.000 0.452 118 G N 0.587 109.385 108.800 -0.004 0.000 2.459 118 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.217 118 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.217 118 G C -0.165 174.712 174.900 -0.038 0.000 1.183 118 G CA 1.142 46.236 45.100 -0.009 0.000 0.776 118 G HN 0.488 nan 8.290 nan 0.000 0.552 119 P HA -0.120 nan 4.420 nan 0.000 0.216 119 P C 1.999 179.235 177.300 -0.108 0.000 1.157 119 P CA 0.663 63.702 63.100 -0.102 0.000 0.880 119 P CB -0.095 31.520 31.700 -0.141 0.000 0.791 120 L N -0.512 120.649 121.223 -0.105 0.000 2.093 120 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 120 L C 2.486 179.316 176.870 -0.067 0.000 1.085 120 L CA 1.731 56.491 54.840 -0.133 0.000 0.755 120 L CB -1.110 40.867 42.059 -0.136 0.000 0.904 120 L HN -0.181 nan 8.230 nan 0.000 0.435 121 R N -1.279 119.223 120.500 0.003 0.000 2.073 121 R HA -0.169 4.171 4.340 -0.000 0.000 0.234 121 R C 2.136 178.418 176.300 -0.030 0.000 1.134 121 R CA 1.392 57.539 56.100 0.078 0.000 0.952 121 R CB -0.054 30.303 30.300 0.095 0.000 0.850 121 R HN 0.407 nan 8.270 nan 0.000 0.433 122 Q N -0.250 119.500 119.800 -0.084 0.000 2.119 122 Q HA -0.094 4.246 4.340 -0.000 0.000 0.201 122 Q C 2.059 177.985 176.000 -0.123 0.000 0.972 122 Q CA 2.026 57.750 55.803 -0.131 0.000 0.847 122 Q CB -0.445 28.229 28.738 -0.107 0.000 0.903 122 Q HN 0.391 nan 8.270 nan 0.000 0.433 123 T N 1.875 116.366 114.554 -0.105 0.000 2.708 123 T HA -0.062 4.288 4.350 -0.000 0.000 0.266 123 T C 2.113 176.770 174.700 -0.073 0.000 1.037 123 T CA 0.807 62.844 62.100 -0.106 0.000 1.146 123 T CB -0.274 68.511 68.868 -0.138 0.000 0.865 123 T HN 0.145 nan 8.240 nan 0.000 0.435 124 L N 0.709 121.918 121.223 -0.024 0.000 2.079 124 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 124 L C 2.716 179.692 176.870 0.177 0.000 1.081 124 L CA 1.342 56.246 54.840 0.107 0.000 0.752 124 L CB -0.424 41.775 42.059 0.234 0.000 0.896 124 L HN 0.198 nan 8.230 nan 0.000 0.433 125 K N 0.092 120.455 120.400 -0.062 0.000 2.155 125 K HA -0.128 4.192 4.320 -0.000 0.000 0.203 125 K C 2.072 178.590 176.600 -0.136 0.000 1.052 125 K CA 1.069 57.152 56.287 -0.340 0.000 0.948 125 K CB 0.034 32.041 32.500 -0.823 0.000 0.728 125 K HN 0.283 nan 8.250 nan 0.000 0.448 126 A N 1.356 124.112 122.820 -0.105 0.000 1.968 126 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 126 A C 1.884 179.449 177.584 -0.031 0.000 1.169 126 A CA 0.823 52.817 52.037 -0.072 0.000 0.638 126 A CB -0.134 18.819 19.000 -0.079 0.000 0.812 126 A HN 0.221 nan 8.150 nan 0.000 0.446 127 R N -1.414 119.079 120.500 -0.011 0.000 2.189 127 R HA 0.272 4.611 4.340 -0.000 0.000 0.203 127 R C 1.519 177.849 176.300 0.051 0.000 1.012 127 R CA 0.739 56.837 56.100 -0.002 0.000 1.015 127 R CB -0.254 30.026 30.300 -0.033 0.000 0.938 127 R HN 0.497 nan 8.270 nan 0.000 0.472 128 M N 0.173 119.843 119.600 0.116 0.000 2.509 128 M HA 0.117 4.597 4.480 -0.000 0.000 0.250 128 M C 1.026 177.457 176.300 0.220 0.000 1.132 128 M CA 0.516 55.925 55.300 0.183 0.000 1.080 128 M CB 0.368 33.118 32.600 0.250 0.000 1.408 128 M HN 0.332 nan 8.290 nan 0.000 0.484 129 G N 1.619 110.508 108.800 0.148 0.000 2.629 129 G HA2 -0.370 3.589 3.960 -0.000 0.000 0.313 129 G HA3 -0.370 3.589 3.960 -0.000 0.000 0.313 129 G C 0.484 175.438 174.900 0.090 0.000 1.217 129 G CA 0.664 45.824 45.100 0.100 0.000 0.994 129 G HN 0.464 nan 8.290 nan 0.000 0.549 130 N N 0.458 119.158 118.700 -0.000 0.000 2.521 130 N HA 0.101 4.841 4.740 -0.000 0.000 0.188 130 N C 1.086 176.338 175.510 -0.430 0.000 1.146 130 N CA 0.954 53.868 53.050 -0.226 0.000 0.893 130 N CB -0.054 38.205 38.487 -0.381 0.000 0.975 130 N HN 0.565 nan 8.380 nan 0.000 0.451 131 Y N -0.962 119.392 120.300 0.089 0.000 2.584 131 Y HA 0.249 4.799 4.550 -0.000 0.000 0.254 131 Y C 0.254 176.199 175.900 0.075 0.000 1.177 131 Y CA -1.059 57.080 58.100 0.065 0.000 1.216 131 Y CB -0.292 38.194 38.460 0.042 0.000 1.172 131 Y HN -0.105 nan 8.280 nan 0.000 0.529 132 F N 3.561 123.562 119.950 0.086 0.000 2.518 132 F HA 0.266 4.793 4.527 -0.000 0.000 0.359 132 F C 0.145 175.976 175.800 0.052 0.000 1.118 132 F CA -0.186 57.853 58.000 0.065 0.000 1.287 132 F CB 0.513 39.530 39.000 0.029 0.000 1.132 132 F HN 0.235 nan 8.300 nan 0.000 0.587 133 D N 3.613 123.362 120.400 -1.085 0.000 2.803 133 D HA 0.087 4.727 4.640 -0.000 0.000 0.218 133 D C 0.018 175.801 176.300 -0.861 0.000 1.245 133 D CA -0.461 53.073 54.000 -0.777 0.000 0.821 133 D CB 1.483 42.116 40.800 -0.279 0.000 1.626 133 D HN 0.535 nan 8.370 nan 0.000 0.487 134 E N 1.004 120.918 120.200 -0.477 0.000 2.171 134 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 134 E C 1.002 177.535 176.600 -0.112 0.000 0.997 134 E CA 1.650 57.932 56.400 -0.197 0.000 0.810 134 E CB 0.077 29.753 29.700 -0.040 0.000 0.738 134 E HN 0.407 nan 8.360 nan 0.000 0.467 135 D N -1.106 119.226 120.400 -0.112 0.000 2.178 135 D HA -0.095 4.545 4.640 -0.000 0.000 0.202 135 D C 1.668 177.946 176.300 -0.036 0.000 0.974 135 D CA 1.359 55.325 54.000 -0.057 0.000 0.841 135 D CB -0.251 40.517 40.800 -0.054 0.000 0.953 135 D HN 0.217 nan 8.370 nan 0.000 0.478 136 T N 0.682 115.203 114.554 -0.055 0.000 2.777 136 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 136 T C 2.303 177.110 174.700 0.178 0.000 1.040 136 T CA 0.625 62.754 62.100 0.048 0.000 1.141 136 T CB -0.227 68.668 68.868 0.045 0.000 0.868 136 T HN -0.018 nan 8.240 nan 0.000 0.444 137 V N 1.804 121.788 119.914 0.117 0.000 2.343 137 V HA -0.175 3.944 4.120 -0.000 0.000 0.247 137 V C 2.879 179.076 176.094 0.173 0.000 1.051 137 V CA 1.702 64.124 62.300 0.203 0.000 1.036 137 V CB -1.196 30.733 31.823 0.175 0.000 0.654 137 V HN 0.531 nan 8.190 nan 0.000 0.451 138 A N -0.128 122.744 122.820 0.087 0.000 1.930 138 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 138 A C 2.425 180.026 177.584 0.028 0.000 1.175 138 A CA 1.796 53.865 52.037 0.052 0.000 0.627 138 A CB -0.660 18.351 19.000 0.018 0.000 0.815 138 A HN 0.549 nan 8.150 nan 0.000 0.443 139 A N -1.108 121.710 122.820 -0.003 0.000 1.877 139 A HA -0.169 4.150 4.320 -0.000 0.000 0.216 139 A C 1.987 179.463 177.584 -0.179 0.000 1.186 139 A CA 1.409 53.376 52.037 -0.117 0.000 0.620 139 A CB -0.955 17.942 19.000 -0.171 0.000 0.822 139 A HN 0.731 nan 8.150 nan 0.000 0.443 140 W N -0.348 120.961 121.300 0.015 0.000 2.363 140 W HA -0.044 4.616 4.660 -0.000 0.000 0.296 140 W C 2.764 179.291 176.519 0.013 0.000 1.212 140 W CA 1.434 58.794 57.345 0.024 0.000 1.260 140 W CB -0.146 29.345 29.460 0.052 0.000 1.131 140 W HN 0.398 nan 8.180 nan 0.000 0.530 141 A N -0.562 122.388 122.820 0.216 0.000 1.972 141 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 141 A C 1.987 179.606 177.584 0.058 0.000 1.169 141 A CA 2.097 54.213 52.037 0.132 0.000 0.635 141 A CB -1.013 18.049 19.000 0.102 0.000 0.810 141 A HN 0.176 nan 8.150 nan 0.000 0.446 142 S N -0.381 115.320 115.700 0.001 0.000 2.399 142 S HA -0.047 4.423 4.470 -0.000 0.000 0.231 142 S C 1.805 176.358 174.600 -0.078 0.000 1.022 142 S CA 1.044 59.218 58.200 -0.044 0.000 0.983 142 S CB -0.334 62.821 63.200 -0.076 0.000 0.803 142 S HN 0.523 nan 8.310 nan 0.000 0.480 143 L N 1.036 122.196 121.223 -0.104 0.000 2.027 143 L HA -0.088 4.252 4.340 -0.000 0.000 0.206 143 L C 2.277 179.078 176.870 -0.114 0.000 1.074 143 L CA 1.210 55.946 54.840 -0.173 0.000 0.745 143 L CB -0.617 41.315 42.059 -0.213 0.000 0.898 143 L HN 0.226 nan 8.230 nan 0.000 0.433 144 V N 0.129 120.071 119.914 0.048 0.000 2.392 144 V HA -0.308 3.812 4.120 -0.000 0.000 0.249 144 V C 2.736 178.877 176.094 0.079 0.000 1.059 144 V CA 1.707 64.102 62.300 0.159 0.000 1.051 144 V CB -0.973 30.990 31.823 0.234 0.000 0.658 144 V HN 0.516 nan 8.190 nan 0.000 0.455 145 A N -0.158 122.678 122.820 0.026 0.000 1.933 145 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 145 A C 2.364 179.913 177.584 -0.058 0.000 1.175 145 A CA 1.995 54.029 52.037 -0.005 0.000 0.628 145 A CB -0.607 18.388 19.000 -0.008 0.000 0.814 145 A HN 0.374 nan 8.150 nan 0.000 0.444 146 V N -0.289 119.568 119.914 -0.095 0.000 2.515 146 V HA -0.205 3.915 4.120 -0.000 0.000 0.250 146 V C 2.495 178.504 176.094 -0.141 0.000 1.058 146 V CA 1.912 64.142 62.300 -0.118 0.000 1.064 146 V CB -0.680 31.053 31.823 -0.150 0.000 0.675 146 V HN 0.397 nan 8.190 nan 0.000 0.461 147 V N -0.680 119.120 119.914 -0.189 0.000 2.407 147 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 147 V C 2.365 178.253 176.094 -0.344 0.000 1.041 147 V CA 1.559 63.694 62.300 -0.274 0.000 1.040 147 V CB -0.750 30.842 31.823 -0.385 0.000 0.671 147 V HN 0.513 nan 8.190 nan 0.000 0.455 148 Q N 0.259 119.893 119.800 -0.277 0.000 2.170 148 Q HA -0.138 4.201 4.340 -0.000 0.000 0.203 148 Q C 2.236 178.167 176.000 -0.116 0.000 0.976 148 Q CA 1.597 57.286 55.803 -0.189 0.000 0.858 148 Q CB -0.362 28.356 28.738 -0.034 0.000 0.907 148 Q HN 0.674 nan 8.270 nan 0.000 0.433 149 A N 0.582 123.346 122.820 -0.094 0.000 2.239 149 A HA -0.062 4.258 4.320 -0.000 0.000 0.209 149 A C 1.751 179.297 177.584 -0.062 0.000 1.171 149 A CA 1.149 53.148 52.037 -0.063 0.000 0.768 149 A CB -0.017 18.951 19.000 -0.054 0.000 0.790 149 A HN 0.343 nan 8.150 nan 0.000 0.478 150 S N -1.363 114.286 115.700 -0.085 0.000 2.578 150 S HA 0.508 4.978 4.470 -0.000 0.000 0.231 150 S C 0.328 174.893 174.600 -0.059 0.000 0.994 150 S CA -0.504 57.658 58.200 -0.063 0.000 0.956 150 S CB -0.268 62.898 63.200 -0.058 0.000 0.870 150 S HN 0.321 nan 8.310 nan 0.000 0.494 151 L N 0.000 121.177 121.223 -0.077 0.000 2.949 151 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 151 L CA 0.000 54.812 54.840 -0.047 0.000 0.813 151 L CB 0.000 42.013 42.059 -0.077 0.000 0.961 151 L HN 0.000 nan 8.230 nan 0.000 0.502