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 1fye_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELLLLSNST LPGKAWLEHA LPLIANQLNG RRSAVFIPFA GVTQTWDEYT DATA SEQUENCE DKTAEVLAPL GVNVTGIHRV ADPLAAIEKA EIIIVGGGNT FQLLKESRER DATA SEQUENCE GLLAPMADRV KRGALYIGWS AGANLACPTI RTTNDMPIVD PNGFDALDLF DATA SEQUENCE PLQINPHFTN XXXXXXXXXT REQRIRELLV VAPELTVIGL PEGNWIQVSN DATA SEQUENCE GQAVLGGPNT TWVFKAGEEA VALEAGHRF 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 0.000 176.332 176.300 0.054 0.000 1.140 1 M CA 0.000 55.326 55.300 0.043 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 E N 3.382 123.615 120.200 0.056 0.000 2.186 2 E HA 0.664 5.012 4.350 -0.003 0.000 0.255 2 E C -1.640 175.010 176.600 0.084 0.000 0.881 2 E CA -0.245 56.191 56.400 0.060 0.000 0.752 2 E CB 1.516 31.244 29.700 0.046 0.000 1.176 2 E HN 0.502 nan 8.360 nan 0.000 0.421 3 L N 2.383 123.656 121.223 0.084 0.000 2.370 3 L HA 0.585 4.923 4.340 -0.003 0.000 0.266 3 L C -0.751 176.165 176.870 0.076 0.000 1.002 3 L CA -1.290 53.617 54.840 0.113 0.000 0.818 3 L CB 1.891 43.990 42.059 0.066 0.000 1.325 3 L HN 0.227 nan 8.230 nan 0.000 0.418 4 L N 3.641 124.917 121.223 0.088 0.000 2.404 4 L HA 0.561 4.899 4.340 -0.003 0.000 0.272 4 L C -1.403 175.509 176.870 0.070 0.000 0.980 4 L CA -0.056 54.808 54.840 0.040 0.000 0.836 4 L CB 1.477 43.515 42.059 -0.035 0.000 1.238 4 L HN 0.450 nan 8.230 nan 0.000 0.408 5 L N 6.629 127.889 121.223 0.062 0.000 2.318 5 L HA 0.507 4.845 4.340 -0.003 0.000 0.277 5 L C -0.855 176.092 176.870 0.128 0.000 1.008 5 L CA -0.464 54.412 54.840 0.060 0.000 0.846 5 L CB 1.329 43.328 42.059 -0.099 0.000 1.220 5 L HN 0.515 nan 8.230 nan 0.000 0.423 6 L N 1.398 122.722 121.223 0.169 0.000 2.322 6 L HA 0.342 4.680 4.340 -0.003 0.000 0.279 6 L C 1.425 178.412 176.870 0.195 0.000 1.036 6 L CA 0.045 55.020 54.840 0.226 0.000 0.807 6 L CB 1.920 44.087 42.059 0.180 0.000 1.226 6 L HN 0.523 nan 8.230 nan 0.000 0.433 7 S N 1.548 117.350 115.700 0.169 0.000 2.399 7 S HA -0.050 4.418 4.470 -0.003 0.000 0.231 7 S C 0.460 175.019 174.600 -0.068 0.000 1.022 7 S CA 1.107 59.318 58.200 0.018 0.000 0.983 7 S CB -0.231 62.985 63.200 0.027 0.000 0.803 7 S HN 0.880 nan 8.310 nan 0.000 0.480 8 N N -1.118 117.660 118.700 0.130 0.000 2.961 8 N HA 0.101 4.839 4.740 -0.003 0.000 0.245 8 N C 0.096 175.698 175.510 0.153 0.000 1.404 8 N CA 0.144 53.307 53.050 0.189 0.000 0.880 8 N CB 0.878 39.462 38.487 0.162 0.000 1.461 8 N HN 0.053 nan 8.380 nan 0.000 0.510 9 S N -0.963 114.755 115.700 0.030 0.000 2.458 9 S HA 0.150 4.618 4.470 -0.003 0.000 0.223 9 S C 0.135 174.624 174.600 -0.185 0.000 1.019 9 S CA 0.694 58.620 58.200 -0.456 0.000 0.937 9 S CB -0.269 62.450 63.200 -0.802 0.000 0.788 9 S HN 0.700 nan 8.310 nan 0.000 0.511 10 T N 2.550 117.101 114.554 -0.005 0.000 2.937 10 T HA 0.524 4.872 4.350 -0.003 0.000 0.297 10 T C -0.569 174.088 174.700 -0.071 0.000 0.991 10 T CA -0.684 61.416 62.100 0.000 0.000 0.990 10 T CB 1.536 70.486 68.868 0.135 0.000 0.991 10 T HN 0.195 nan 8.240 nan 0.000 0.440 11 L N 3.639 124.752 121.223 -0.183 0.000 2.436 11 L HA 0.368 4.706 4.340 -0.003 0.000 0.265 11 L C -2.002 174.841 176.870 -0.045 0.000 1.168 11 L CA -2.180 52.561 54.840 -0.166 0.000 0.815 11 L CB -0.026 41.911 42.059 -0.204 0.000 1.109 11 L HN 0.308 nan 8.230 nan 0.000 0.462 12 P HA 0.033 nan 4.420 nan 0.000 0.264 12 P C 0.718 178.022 177.300 0.006 0.000 1.193 12 P CA 0.571 63.674 63.100 0.005 0.000 0.763 12 P CB 0.645 32.350 31.700 0.009 0.000 0.810 13 G N 1.171 109.981 108.800 0.017 0.000 2.175 13 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.265 13 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.265 13 G C 0.296 175.208 174.900 0.020 0.000 0.979 13 G CA 0.251 45.362 45.100 0.018 0.000 0.663 13 G HN 0.519 nan 8.290 nan 0.000 0.533 14 K N -0.247 120.166 120.400 0.021 0.000 2.303 14 K HA 0.846 5.164 4.320 -0.003 0.000 0.233 14 K C 0.452 177.084 176.600 0.053 0.000 1.046 14 K CA -0.051 56.252 56.287 0.027 0.000 0.895 14 K CB 1.550 34.057 32.500 0.012 0.000 1.220 14 K HN 0.539 nan 8.250 nan 0.000 0.470 15 A N 0.151 123.006 122.820 0.059 0.000 2.279 15 A HA 0.293 4.611 4.320 -0.003 0.000 0.303 15 A C -0.992 176.674 177.584 0.137 0.000 1.108 15 A CA -0.505 51.592 52.037 0.101 0.000 0.830 15 A CB 0.102 19.150 19.000 0.081 0.000 1.106 15 A HN 0.711 nan 8.150 nan 0.000 0.493 16 W N 2.064 123.339 121.300 -0.040 0.000 2.264 16 W HA 0.336 4.992 4.660 -0.006 0.000 0.331 16 W C 0.379 176.814 176.519 -0.140 0.000 1.364 16 W CA 0.829 58.128 57.345 -0.077 0.000 1.253 16 W CB -0.098 29.330 29.460 -0.053 0.000 1.215 16 W HN 0.710 nan 8.180 nan 0.000 0.561 17 L N 3.999 124.808 121.223 -0.690 0.000 4.625 17 L HA -0.401 3.938 4.340 -0.003 0.000 0.428 17 L C 1.948 178.586 176.870 -0.387 0.000 1.129 17 L CA 1.224 55.606 54.840 -0.764 0.000 0.978 17 L CB -1.622 39.794 42.059 -1.073 0.000 2.043 17 L HN 0.763 nan 8.230 nan 0.000 0.847 18 E N 1.079 121.199 120.200 -0.134 0.000 2.085 18 E HA -0.247 4.101 4.350 -0.003 0.000 0.194 18 E C 1.786 178.338 176.600 -0.080 0.000 0.994 18 E CA 2.000 58.355 56.400 -0.074 0.000 0.801 18 E CB -0.060 29.641 29.700 0.003 0.000 0.743 18 E HN 0.876 nan 8.360 nan 0.000 0.453 19 H N -1.734 117.224 119.070 -0.187 0.000 2.524 19 H HA 0.213 4.768 4.556 -0.001 0.000 0.282 19 H C 1.711 176.848 175.328 -0.319 0.000 1.016 19 H CA 0.789 56.722 56.048 -0.190 0.000 1.270 19 H CB 0.057 29.753 29.762 -0.109 0.000 1.394 19 H HN 0.199 nan 8.280 nan 0.000 0.568 20 A N 1.582 123.886 122.820 -0.859 0.000 2.021 20 A HA 0.080 4.398 4.320 -0.003 0.000 0.216 20 A C 2.282 179.575 177.584 -0.485 0.000 1.163 20 A CA 0.476 52.044 52.037 -0.783 0.000 0.676 20 A CB -0.513 18.015 19.000 -0.787 0.000 0.818 20 A HN 0.421 nan 8.150 nan 0.000 0.453 21 L N 0.025 121.031 121.223 -0.361 0.000 2.012 21 L HA -0.130 4.208 4.340 -0.003 0.000 0.210 21 L C -0.396 176.346 176.870 -0.213 0.000 1.073 21 L CA 1.640 56.330 54.840 -0.251 0.000 0.748 21 L CB -1.639 40.311 42.059 -0.182 0.000 0.891 21 L HN 0.266 nan 8.230 nan 0.000 0.431 22 P HA -0.148 nan 4.420 nan 0.000 0.217 22 P C 1.953 179.139 177.300 -0.190 0.000 1.150 22 P CA 1.366 64.368 63.100 -0.162 0.000 0.832 22 P CB 0.022 31.642 31.700 -0.132 0.000 0.787 23 L N -1.135 119.912 121.223 -0.294 0.000 2.017 23 L HA -0.145 4.193 4.340 -0.003 0.000 0.208 23 L C 2.666 179.405 176.870 -0.220 0.000 1.073 23 L CA 1.407 56.061 54.840 -0.311 0.000 0.745 23 L CB -0.937 40.788 42.059 -0.557 0.000 0.894 23 L HN -0.125 nan 8.230 nan 0.000 0.432 24 I N 0.096 120.530 120.570 -0.228 0.000 2.179 24 I HA -0.269 3.899 4.170 -0.003 0.000 0.242 24 I C 2.858 178.906 176.117 -0.115 0.000 1.088 24 I CA 1.191 62.395 61.300 -0.160 0.000 1.357 24 I CB -0.515 37.383 38.000 -0.171 0.000 1.051 24 I HN 0.189 nan 8.210 nan 0.000 0.409 25 A N 1.006 123.756 122.820 -0.117 0.000 1.940 25 A HA -0.227 4.091 4.320 -0.003 0.000 0.219 25 A C 2.020 179.564 177.584 -0.066 0.000 1.176 25 A CA 1.999 53.987 52.037 -0.082 0.000 0.631 25 A CB -0.702 18.250 19.000 -0.079 0.000 0.814 25 A HN 0.427 nan 8.150 nan 0.000 0.446 26 N N -0.809 117.848 118.700 -0.073 0.000 2.309 26 N HA -0.135 4.603 4.740 -0.003 0.000 0.182 26 N C 1.706 177.192 175.510 -0.039 0.000 1.018 26 N CA 1.461 54.481 53.050 -0.050 0.000 0.876 26 N CB -0.235 38.223 38.487 -0.048 0.000 0.972 26 N HN 0.785 nan 8.380 nan 0.000 0.434 27 Q N -0.204 119.567 119.800 -0.048 0.000 2.378 27 Q HA 0.233 4.571 4.340 -0.003 0.000 0.216 27 Q C 1.842 177.828 176.000 -0.025 0.000 0.892 27 Q CA -0.142 55.643 55.803 -0.031 0.000 0.931 27 Q CB 0.377 29.093 28.738 -0.037 0.000 1.086 27 Q HN 0.227 nan 8.270 nan 0.000 0.528 28 L N 0.937 122.140 121.223 -0.033 0.000 2.042 28 L HA -0.177 4.161 4.340 -0.003 0.000 0.210 28 L C 1.006 177.867 176.870 -0.016 0.000 1.076 28 L CA 1.323 56.148 54.840 -0.026 0.000 0.749 28 L CB -0.401 41.638 42.059 -0.034 0.000 0.893 28 L HN 0.476 nan 8.230 nan 0.000 0.432 29 N N -0.480 118.210 118.700 -0.016 0.000 2.721 29 N HA -0.250 4.488 4.740 -0.003 0.000 0.249 29 N C 0.810 176.314 175.510 -0.009 0.000 1.072 29 N CA 0.146 53.190 53.050 -0.010 0.000 0.710 29 N CB -0.678 37.806 38.487 -0.004 0.000 0.993 29 N HN 0.649 nan 8.380 nan 0.000 0.547 30 G N -0.593 108.200 108.800 -0.012 0.000 2.176 30 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.253 30 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.253 30 G C 0.157 175.052 174.900 -0.009 0.000 0.979 30 G CA 0.442 45.536 45.100 -0.010 0.000 0.641 30 G HN 0.544 nan 8.290 nan 0.000 0.530 31 R N -0.098 120.396 120.500 -0.009 0.000 2.679 31 R HA 0.526 4.864 4.340 -0.003 0.000 0.268 31 R C 1.386 177.680 176.300 -0.011 0.000 1.044 31 R CA 0.759 56.854 56.100 -0.008 0.000 1.105 31 R CB 0.566 30.862 30.300 -0.006 0.000 0.989 31 R HN 0.446 nan 8.270 nan 0.000 0.447 32 R N 0.581 121.076 120.500 -0.008 0.000 2.428 32 R HA 0.039 4.377 4.340 -0.003 0.000 0.193 32 R C -0.205 176.091 176.300 -0.007 0.000 0.852 32 R CA 0.297 56.392 56.100 -0.009 0.000 1.055 32 R CB 0.416 30.711 30.300 -0.008 0.000 1.343 32 R HN 0.652 nan 8.270 nan 0.000 0.655 33 S N 0.929 116.628 115.700 -0.003 0.000 2.474 33 S HA 0.687 5.155 4.470 -0.003 0.000 0.276 33 S C -0.254 174.346 174.600 0.000 0.000 1.227 33 S CA -0.482 57.718 58.200 -0.001 0.000 1.050 33 S CB 1.703 64.904 63.200 0.002 0.000 0.939 33 S HN 0.379 nan 8.310 nan 0.000 0.490 34 A N 3.142 125.963 122.820 0.002 0.000 2.365 34 A HA 0.755 5.073 4.320 -0.003 0.000 0.318 34 A C -0.102 177.491 177.584 0.015 0.000 1.091 34 A CA -0.873 51.167 52.037 0.005 0.000 0.763 34 A CB 1.425 20.428 19.000 0.006 0.000 1.248 34 A HN 1.701 nan 8.150 nan 0.000 0.442 35 V N -0.083 119.835 119.914 0.007 0.000 2.483 35 V HA 0.771 4.889 4.120 -0.003 0.000 0.295 35 V C -0.485 175.621 176.094 0.020 0.000 1.035 35 V CA -0.735 61.571 62.300 0.009 0.000 0.896 35 V CB 1.024 32.836 31.823 -0.018 0.000 0.986 35 V HN 0.816 nan 8.190 nan 0.000 0.447 36 F N 5.600 125.468 119.950 -0.138 0.000 2.415 36 F HA 0.698 5.223 4.527 -0.004 0.000 0.348 36 F C -0.150 175.457 175.800 -0.323 0.000 1.119 36 F CA -1.051 56.819 58.000 -0.217 0.000 1.069 36 F CB 1.279 40.178 39.000 -0.168 0.000 1.124 36 F HN 0.416 nan 8.300 nan 0.000 0.472 37 I N 9.022 128.933 120.570 -1.098 0.000 2.306 37 I HA 0.231 4.399 4.170 -0.003 0.000 0.288 37 I C -1.948 173.183 176.117 -1.642 0.000 1.036 37 I CA -2.335 58.252 61.300 -1.187 0.000 1.221 37 I CB 0.927 38.486 38.000 -0.737 0.000 1.385 37 I HN 0.483 nan 8.210 nan 0.000 0.472 38 P HA 0.120 nan 4.420 nan 0.000 0.267 38 P C 1.283 178.047 177.300 -0.892 0.000 1.289 38 P CA 0.243 62.659 63.100 -1.140 0.000 0.866 38 P CB 0.164 31.396 31.700 -0.781 0.000 1.309 39 F N 0.863 120.302 119.950 -0.851 0.000 2.451 39 F HA -0.019 4.505 4.527 -0.004 0.000 0.299 39 F C 2.458 178.165 175.800 -0.155 0.000 1.101 39 F CA 0.446 57.999 58.000 -0.744 0.000 1.436 39 F CB -0.753 37.928 39.000 -0.532 0.000 1.074 39 F HN -0.021 nan 8.300 nan 0.000 0.553 40 A N 0.640 123.491 122.820 0.050 0.000 2.067 40 A HA 0.081 4.399 4.320 -0.003 0.000 0.219 40 A C 1.763 179.485 177.584 0.230 0.000 1.158 40 A CA 0.985 53.105 52.037 0.139 0.000 0.661 40 A CB -1.181 17.866 19.000 0.079 0.000 0.801 40 A HN 0.269 nan 8.150 nan 0.000 0.452 41 G N -1.526 107.461 108.800 0.312 0.000 2.432 41 G HA2 0.426 4.384 3.960 -0.003 0.000 0.257 41 G HA3 0.426 4.384 3.960 -0.003 0.000 0.257 41 G C 0.397 175.524 174.900 0.379 0.000 1.238 41 G CA 0.255 45.517 45.100 0.270 0.000 0.838 41 G HN 0.155 nan 8.290 nan 0.000 0.547 42 V N 1.228 121.238 119.914 0.160 0.000 3.161 42 V HA 0.046 4.164 4.120 -0.003 0.000 0.221 42 V C 2.445 178.543 176.094 0.006 0.000 1.296 42 V CA 1.291 63.648 62.300 0.095 0.000 1.306 42 V CB -0.082 31.791 31.823 0.083 0.000 1.171 42 V HN 0.638 nan 8.190 nan 0.000 0.513 43 T N -0.029 114.519 114.554 -0.009 0.000 3.081 43 T HA 0.076 4.424 4.350 -0.003 0.000 0.255 43 T C 0.637 175.306 174.700 -0.051 0.000 1.113 43 T CA 0.582 62.663 62.100 -0.032 0.000 1.082 43 T CB 0.112 68.965 68.868 -0.025 0.000 0.939 43 T HN 0.393 nan 8.240 nan 0.000 0.506 44 Q N 2.053 121.817 119.800 -0.061 0.000 2.306 44 Q HA 0.393 4.731 4.340 -0.003 0.000 0.265 44 Q C -0.231 175.748 176.000 -0.034 0.000 1.022 44 Q CA -0.718 55.049 55.803 -0.060 0.000 0.853 44 Q CB 1.420 30.092 28.738 -0.111 0.000 1.327 44 Q HN 0.313 nan 8.270 nan 0.000 0.449 45 T N -0.072 114.470 114.554 -0.020 0.000 2.860 45 T HA 0.069 4.417 4.350 -0.003 0.000 0.299 45 T C 0.691 175.490 174.700 0.165 0.000 1.045 45 T CA -0.394 61.683 62.100 -0.039 0.000 1.071 45 T CB 0.391 69.252 68.868 -0.012 0.000 0.985 45 T HN 0.699 nan 8.240 nan 0.000 0.537 46 W N 0.733 122.050 121.300 0.028 0.000 2.388 46 W HA 0.051 4.709 4.660 -0.005 0.000 0.294 46 W C 1.619 178.176 176.519 0.063 0.000 1.212 46 W CA 0.593 57.913 57.345 -0.041 0.000 1.271 46 W CB -1.363 27.813 29.460 -0.474 0.000 1.126 46 W HN 0.757 nan 8.180 nan 0.000 0.535 47 D N -0.045 120.611 120.400 0.427 0.000 2.106 47 D HA -0.248 4.390 4.640 -0.003 0.000 0.191 47 D C 1.837 178.315 176.300 0.296 0.000 0.997 47 D CA 2.084 56.369 54.000 0.475 0.000 0.834 47 D CB -0.764 40.229 40.800 0.322 0.000 0.956 47 D HN 0.288 nan 8.370 nan 0.000 0.448 48 E N -0.789 119.541 120.200 0.216 0.000 2.150 48 E HA -0.198 4.150 4.350 -0.003 0.000 0.193 48 E C 2.042 178.754 176.600 0.186 0.000 0.985 48 E CA 0.513 56.999 56.400 0.143 0.000 0.814 48 E CB -0.219 29.525 29.700 0.074 0.000 0.752 48 E HN 0.504 nan 8.360 nan 0.000 0.466 49 Y N 0.694 121.062 120.300 0.113 0.000 2.165 49 Y HA -0.240 4.308 4.550 -0.003 0.000 0.286 49 Y C 2.295 178.192 175.900 -0.005 0.000 1.155 49 Y CA 1.462 59.636 58.100 0.124 0.000 1.164 49 Y CB 0.060 38.731 38.460 0.351 0.000 0.978 49 Y HN 0.129 nan 8.280 nan 0.000 0.513 50 T N 0.042 114.683 114.554 0.145 0.000 2.833 50 T HA -0.182 4.166 4.350 -0.003 0.000 0.269 50 T C 1.079 175.697 174.700 -0.136 0.000 1.054 50 T CA 1.519 63.549 62.100 -0.116 0.000 1.135 50 T CB -0.315 68.717 68.868 0.273 0.000 0.869 50 T HN 0.402 nan 8.240 nan 0.000 0.466 51 D N 1.133 121.517 120.400 -0.026 0.000 2.117 51 D HA -0.021 4.618 4.640 -0.003 0.000 0.198 51 D C 2.180 178.443 176.300 -0.062 0.000 0.982 51 D CA 0.909 54.890 54.000 -0.032 0.000 0.828 51 D CB -0.172 40.626 40.800 -0.004 0.000 0.967 51 D HN 0.345 nan 8.370 nan 0.000 0.464 52 K N 0.155 120.482 120.400 -0.122 0.000 2.020 52 K HA -0.120 4.198 4.320 -0.003 0.000 0.212 52 K C 2.168 178.838 176.600 0.115 0.000 1.050 52 K CA 1.560 57.740 56.287 -0.178 0.000 0.929 52 K CB -0.267 31.785 32.500 -0.746 0.000 0.714 52 K HN 0.095 nan 8.250 nan 0.000 0.443 53 T N 0.998 115.626 114.554 0.124 0.000 2.684 53 T HA -0.180 4.168 4.350 -0.003 0.000 0.267 53 T C 1.980 176.675 174.700 -0.009 0.000 1.036 53 T CA 1.501 63.667 62.100 0.109 0.000 1.148 53 T CB -0.338 68.325 68.868 -0.341 0.000 0.863 53 T HN 0.357 nan 8.240 nan 0.000 0.436 54 A N 1.239 124.022 122.820 -0.062 0.000 1.940 54 A HA -0.171 4.147 4.320 -0.003 0.000 0.219 54 A C 2.208 179.786 177.584 -0.009 0.000 1.176 54 A CA 1.905 53.920 52.037 -0.036 0.000 0.631 54 A CB -0.630 18.350 19.000 -0.033 0.000 0.814 54 A HN 0.579 nan 8.150 nan 0.000 0.446 55 E N -1.049 119.156 120.200 0.009 0.000 2.051 55 E HA -0.123 4.225 4.350 -0.003 0.000 0.192 55 E C 1.890 178.503 176.600 0.020 0.000 0.991 55 E CA 1.322 57.732 56.400 0.015 0.000 0.799 55 E CB -0.130 29.584 29.700 0.024 0.000 0.748 55 E HN 0.366 nan 8.360 nan 0.000 0.449 56 V N 0.416 120.359 119.914 0.048 0.000 3.052 56 V HA -0.042 4.076 4.120 -0.003 0.000 0.254 56 V C 1.606 177.679 176.094 -0.035 0.000 1.100 56 V CA 0.852 63.160 62.300 0.015 0.000 1.112 56 V CB 0.033 31.869 31.823 0.020 0.000 0.738 56 V HN 0.237 nan 8.190 nan 0.000 0.469 57 L N -0.301 120.899 121.223 -0.038 0.000 2.416 57 L HA 0.222 4.560 4.340 -0.003 0.000 0.216 57 L C 2.677 179.524 176.870 -0.038 0.000 1.098 57 L CA 0.875 55.683 54.840 -0.055 0.000 0.840 57 L CB -0.726 41.297 42.059 -0.061 0.000 0.981 57 L HN 0.361 nan 8.230 nan 0.000 0.462 58 A N 1.456 124.261 122.820 -0.026 0.000 1.917 58 A HA -0.141 4.177 4.320 -0.003 0.000 0.219 58 A C -0.083 177.488 177.584 -0.023 0.000 1.182 58 A CA 1.692 53.716 52.037 -0.021 0.000 0.633 58 A CB -1.718 17.273 19.000 -0.014 0.000 0.819 58 A HN 0.274 nan 8.150 nan 0.000 0.448 59 P HA -0.081 nan 4.420 nan 0.000 0.220 59 P C 0.831 178.113 177.300 -0.030 0.000 1.148 59 P CA 0.657 63.743 63.100 -0.024 0.000 0.803 59 P CB -0.057 31.628 31.700 -0.025 0.000 0.782 60 L N -2.009 119.191 121.223 -0.038 0.000 2.610 60 L HA 0.251 4.589 4.340 -0.003 0.000 0.232 60 L C 1.588 178.437 176.870 -0.035 0.000 1.149 60 L CA 1.225 56.039 54.840 -0.043 0.000 0.872 60 L CB -1.299 40.724 42.059 -0.060 0.000 0.992 60 L HN 0.107 nan 8.230 nan 0.000 0.447 61 G N -1.119 107.665 108.800 -0.028 0.000 2.131 61 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.223 61 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.223 61 G C 0.043 174.930 174.900 -0.021 0.000 0.990 61 G CA -0.020 45.067 45.100 -0.022 0.000 0.671 61 G HN 0.090 nan 8.290 nan 0.000 0.521 62 V N 0.767 120.666 119.914 -0.025 0.000 2.394 62 V HA 0.552 4.670 4.120 -0.003 0.000 0.282 62 V C 0.221 176.305 176.094 -0.017 0.000 1.031 62 V CA -0.845 61.441 62.300 -0.022 0.000 0.881 62 V CB 1.676 33.481 31.823 -0.030 0.000 0.982 62 V HN 0.369 nan 8.190 nan 0.000 0.451 63 N N 4.472 123.165 118.700 -0.011 0.000 2.485 63 N HA 0.351 5.089 4.740 -0.003 0.000 0.243 63 N C -0.902 174.606 175.510 -0.002 0.000 0.987 63 N CA -0.183 52.862 53.050 -0.007 0.000 0.940 63 N CB 1.339 39.823 38.487 -0.004 0.000 1.122 63 N HN 0.405 nan 8.380 nan 0.000 0.509 64 V N 3.161 123.072 119.914 -0.004 0.000 2.407 64 V HA 0.413 4.531 4.120 -0.003 0.000 0.278 64 V C 0.200 176.305 176.094 0.018 0.000 1.037 64 V CA -0.398 61.906 62.300 0.006 0.000 0.900 64 V CB 1.225 33.035 31.823 -0.021 0.000 0.983 64 V HN 0.632 nan 8.190 nan 0.000 0.459 65 T N 3.661 118.236 114.554 0.035 0.000 2.807 65 T HA 0.542 4.890 4.350 -0.003 0.000 0.279 65 T C 0.437 175.181 174.700 0.073 0.000 0.993 65 T CA -0.366 61.755 62.100 0.035 0.000 0.970 65 T CB 1.623 70.499 68.868 0.013 0.000 0.950 65 T HN 0.902 nan 8.240 nan 0.000 0.441 66 G N 1.335 110.187 108.800 0.087 0.000 2.380 66 G HA2 0.379 4.337 3.960 -0.003 0.000 0.262 66 G HA3 0.379 4.337 3.960 -0.003 0.000 0.262 66 G C 0.923 175.861 174.900 0.063 0.000 1.243 66 G CA -0.414 44.799 45.100 0.188 0.000 0.865 66 G HN 0.731 nan 8.290 nan 0.000 0.513 67 I N 1.799 122.405 120.570 0.060 0.000 2.676 67 I HA -0.099 4.069 4.170 -0.003 0.000 0.259 67 I C 2.421 178.601 176.117 0.105 0.000 1.194 67 I CA 0.872 62.179 61.300 0.011 0.000 1.473 67 I CB -0.137 37.806 38.000 -0.096 0.000 1.096 67 I HN 0.724 nan 8.210 nan 0.000 0.443 68 H N -0.165 118.919 119.070 0.024 0.000 2.556 68 H HA 0.132 4.686 4.556 -0.003 0.000 0.268 68 H C 1.281 176.710 175.328 0.168 0.000 0.996 68 H CA 0.523 56.685 56.048 0.190 0.000 1.157 68 H CB -0.398 29.569 29.762 0.340 0.000 1.355 68 H HN 0.337 nan 8.280 nan 0.000 0.597 69 R N 0.975 121.271 120.500 -0.340 0.000 2.577 69 R HA 0.232 4.570 4.340 -0.003 0.000 0.344 69 R C -0.159 176.086 176.300 -0.092 0.000 1.037 69 R CA 0.069 56.009 56.100 -0.267 0.000 1.102 69 R CB 1.412 31.502 30.300 -0.351 0.000 1.313 69 R HN 0.190 nan 8.270 nan 0.000 0.561 70 V N -3.762 116.130 119.914 -0.035 0.000 2.815 70 V HA 0.670 4.788 4.120 -0.003 0.000 0.314 70 V C 0.924 177.029 176.094 0.020 0.000 1.064 70 V CA -0.715 61.583 62.300 -0.004 0.000 0.952 70 V CB 1.816 33.641 31.823 0.004 0.000 1.020 70 V HN 0.029 nan 8.190 nan 0.000 0.439 71 A N 1.444 124.275 122.820 0.018 0.000 1.969 71 A HA 0.030 4.348 4.320 -0.003 0.000 0.218 71 A C 1.058 178.660 177.584 0.031 0.000 1.169 71 A CA 1.749 53.801 52.037 0.026 0.000 0.635 71 A CB -0.359 18.653 19.000 0.020 0.000 0.810 71 A HN 0.971 nan 8.150 nan 0.000 0.445 72 D N -1.539 118.878 120.400 0.028 0.000 2.404 72 D HA 0.267 4.905 4.640 -0.003 0.000 0.267 72 D C -2.121 174.199 176.300 0.034 0.000 1.194 72 D CA -1.823 52.195 54.000 0.030 0.000 0.910 72 D CB 1.294 42.107 40.800 0.023 0.000 1.090 72 D HN 0.044 nan 8.370 nan 0.000 0.511 73 P HA -0.123 nan 4.420 nan 0.000 0.218 73 P C 1.695 179.021 177.300 0.043 0.000 1.149 73 P CA 0.168 63.300 63.100 0.053 0.000 0.817 73 P CB 0.698 32.452 31.700 0.089 0.000 0.785 74 L N 0.452 121.698 121.223 0.038 0.000 2.017 74 L HA -0.047 4.291 4.340 -0.003 0.000 0.208 74 L C 2.434 179.319 176.870 0.024 0.000 1.073 74 L CA 2.205 57.063 54.840 0.031 0.000 0.745 74 L CB -1.619 40.456 42.059 0.027 0.000 0.894 74 L HN -0.086 nan 8.230 nan 0.000 0.432 75 A N -0.511 122.323 122.820 0.022 0.000 1.930 75 A HA -0.043 4.275 4.320 -0.003 0.000 0.217 75 A C 2.451 180.045 177.584 0.017 0.000 1.175 75 A CA 1.638 53.686 52.037 0.018 0.000 0.627 75 A CB -1.130 17.880 19.000 0.016 0.000 0.815 75 A HN 0.600 nan 8.150 nan 0.000 0.443 76 A N 0.056 122.887 122.820 0.018 0.000 1.908 76 A HA -0.128 4.190 4.320 -0.003 0.000 0.218 76 A C 2.110 179.702 177.584 0.013 0.000 1.181 76 A CA 1.634 53.679 52.037 0.015 0.000 0.627 76 A CB -0.594 18.415 19.000 0.015 0.000 0.818 76 A HN 0.498 nan 8.150 nan 0.000 0.445 77 I N -0.616 119.964 120.570 0.016 0.000 2.252 77 I HA -0.246 3.922 4.170 -0.003 0.000 0.245 77 I C 2.455 178.583 176.117 0.018 0.000 1.102 77 I CA 1.580 62.890 61.300 0.016 0.000 1.385 77 I CB -0.363 37.650 38.000 0.022 0.000 1.064 77 I HN 0.405 nan 8.210 nan 0.000 0.414 78 E N 0.465 120.675 120.200 0.017 0.000 2.204 78 E HA -0.199 4.149 4.350 -0.003 0.000 0.195 78 E C 1.725 178.333 176.600 0.014 0.000 0.990 78 E CA 0.829 57.238 56.400 0.016 0.000 0.821 78 E CB 0.154 29.862 29.700 0.014 0.000 0.750 78 E HN 0.270 nan 8.360 nan 0.000 0.477 79 K N -0.159 120.248 120.400 0.012 0.000 2.361 79 K HA 0.203 4.521 4.320 -0.003 0.000 0.194 79 K C 0.410 177.016 176.600 0.010 0.000 1.032 79 K CA 0.076 56.369 56.287 0.010 0.000 1.048 79 K CB 0.458 32.964 32.500 0.009 0.000 0.842 79 K HN -0.008 nan 8.250 nan 0.000 0.526 80 A N 1.594 124.421 122.820 0.011 0.000 2.445 80 A HA 0.079 4.397 4.320 -0.003 0.000 0.242 80 A C 0.729 178.320 177.584 0.011 0.000 1.075 80 A CA -0.029 52.013 52.037 0.009 0.000 0.777 80 A CB 0.292 19.296 19.000 0.008 0.000 1.013 80 A HN 0.227 nan 8.150 nan 0.000 0.493 81 E N 0.575 120.779 120.200 0.008 0.000 2.400 81 E HA 0.180 4.528 4.350 -0.003 0.000 0.195 81 E C -0.540 176.066 176.600 0.010 0.000 1.012 81 E CA 0.591 56.996 56.400 0.009 0.000 0.875 81 E CB 0.164 29.867 29.700 0.004 0.000 0.859 81 E HN 0.690 nan 8.360 nan 0.000 0.498 82 I N 1.247 121.819 120.570 0.004 0.000 2.656 82 I HA 0.333 4.501 4.170 -0.003 0.000 0.292 82 I C -0.858 175.248 176.117 -0.018 0.000 1.144 82 I CA -0.674 60.623 61.300 -0.005 0.000 1.038 82 I CB 2.450 40.441 38.000 -0.014 0.000 1.244 82 I HN -0.147 nan 8.210 nan 0.000 0.420 83 I N 6.518 127.064 120.570 -0.040 0.000 2.389 83 I HA 0.488 4.656 4.170 -0.003 0.000 0.288 83 I C -0.693 175.263 176.117 -0.268 0.000 0.999 83 I CA -0.487 60.755 61.300 -0.097 0.000 1.129 83 I CB 1.632 39.631 38.000 -0.001 0.000 1.288 83 I HN 0.342 nan 8.210 nan 0.000 0.444 84 I N 6.922 127.352 120.570 -0.233 0.000 2.389 84 I HA 0.416 4.584 4.170 -0.003 0.000 0.288 84 I C -0.712 175.137 176.117 -0.447 0.000 0.999 84 I CA -0.858 60.293 61.300 -0.248 0.000 1.129 84 I CB 2.045 40.096 38.000 0.085 0.000 1.288 84 I HN 0.161 nan 8.210 nan 0.000 0.444 85 V N 5.320 124.827 119.914 -0.677 0.000 2.376 85 V HA 0.525 4.643 4.120 -0.003 0.000 0.287 85 V C 0.668 176.145 176.094 -1.028 0.000 1.015 85 V CA -0.531 61.308 62.300 -0.769 0.000 0.834 85 V CB 1.351 32.867 31.823 -0.512 0.000 1.001 85 V HN 0.897 nan 8.190 nan 0.000 0.428 86 G N 2.958 111.107 108.800 -1.085 0.000 2.580 86 G HA2 0.582 4.540 3.960 -0.003 0.000 0.278 86 G HA3 0.582 4.540 3.960 -0.003 0.000 0.278 86 G C 0.402 174.965 174.900 -0.561 0.000 1.212 86 G CA 0.058 44.492 45.100 -1.110 0.000 0.939 86 G HN 0.959 nan 8.290 nan 0.000 0.513 87 G N -2.071 106.589 108.800 -0.233 0.000 2.580 87 G HA2 0.663 4.621 3.960 -0.003 0.000 0.278 87 G HA3 0.663 4.621 3.960 -0.003 0.000 0.278 87 G C 0.451 175.514 174.900 0.272 0.000 1.212 87 G CA 0.492 45.678 45.100 0.143 0.000 0.939 87 G HN 1.837 nan 8.290 nan 0.000 0.513 88 G N -0.528 108.398 108.800 0.210 0.000 2.240 88 G HA2 -0.061 3.897 3.960 -0.003 0.000 0.199 88 G HA3 -0.061 3.897 3.960 -0.003 0.000 0.199 88 G C -0.735 174.245 174.900 0.133 0.000 1.342 88 G CA -0.248 44.946 45.100 0.156 0.000 1.145 88 G HN 0.861 nan 8.290 nan 0.000 0.477 89 N N 0.842 119.623 118.700 0.135 0.000 2.422 89 N HA 0.325 5.063 4.740 -0.003 0.000 0.264 89 N C 1.327 176.910 175.510 0.122 0.000 1.063 89 N CA 0.576 53.715 53.050 0.148 0.000 0.959 89 N CB 1.330 39.920 38.487 0.173 0.000 1.087 89 N HN 0.445 nan 8.380 nan 0.000 0.483 90 T N 3.646 118.235 114.554 0.058 0.000 2.788 90 T HA -0.067 4.281 4.350 -0.003 0.000 0.268 90 T C 1.407 176.034 174.700 -0.123 0.000 1.044 90 T CA 1.279 63.328 62.100 -0.085 0.000 1.139 90 T CB -0.171 68.558 68.868 -0.231 0.000 0.867 90 T HN 0.501 nan 8.240 nan 0.000 0.454 91 F N 1.279 121.232 119.950 0.004 0.000 2.146 91 F HA -0.042 4.482 4.527 -0.005 0.000 0.298 91 F C 2.782 178.608 175.800 0.044 0.000 1.096 91 F CA 1.023 59.031 58.000 0.014 0.000 1.275 91 F CB -0.444 38.565 39.000 0.015 0.000 1.008 91 F HN 0.123 nan 8.300 nan 0.000 0.480 92 Q N 0.383 120.332 119.800 0.247 0.000 2.119 92 Q HA -0.198 4.140 4.340 -0.003 0.000 0.201 92 Q C 2.204 178.285 176.000 0.135 0.000 0.972 92 Q CA 1.205 57.118 55.803 0.183 0.000 0.847 92 Q CB -0.252 28.608 28.738 0.203 0.000 0.903 92 Q HN 0.422 nan 8.270 nan 0.000 0.433 93 L N 0.585 121.876 121.223 0.113 0.000 2.012 93 L HA -0.189 4.149 4.340 -0.003 0.000 0.210 93 L C 2.095 178.997 176.870 0.053 0.000 1.073 93 L CA 1.664 56.553 54.840 0.083 0.000 0.748 93 L CB -0.822 41.252 42.059 0.024 0.000 0.891 93 L HN 0.395 nan 8.230 nan 0.000 0.431 94 L N -0.236 121.006 121.223 0.031 0.000 2.056 94 L HA -0.173 4.165 4.340 -0.003 0.000 0.207 94 L C 2.578 179.468 176.870 0.033 0.000 1.078 94 L CA 2.088 56.943 54.840 0.024 0.000 0.749 94 L CB -0.925 41.139 42.059 0.008 0.000 0.901 94 L HN 0.438 nan 8.230 nan 0.000 0.433 95 K N -0.748 119.687 120.400 0.059 0.000 2.009 95 K HA -0.205 4.113 4.320 -0.003 0.000 0.210 95 K C 1.945 178.518 176.600 -0.045 0.000 1.049 95 K CA 1.738 58.049 56.287 0.040 0.000 0.929 95 K CB -0.083 32.462 32.500 0.076 0.000 0.714 95 K HN 0.324 nan 8.250 nan 0.000 0.440 96 E N 0.381 120.511 120.200 -0.116 0.000 2.072 96 E HA -0.109 4.239 4.350 -0.003 0.000 0.191 96 E C 2.190 178.557 176.600 -0.388 0.000 0.985 96 E CA 1.077 57.254 56.400 -0.373 0.000 0.801 96 E CB -0.155 29.114 29.700 -0.717 0.000 0.750 96 E HN 0.275 nan 8.360 nan 0.000 0.452 97 S N 0.862 116.456 115.700 -0.176 0.000 2.368 97 S HA -0.161 4.307 4.470 -0.003 0.000 0.225 97 S C 1.968 176.543 174.600 -0.042 0.000 1.030 97 S CA 1.225 59.400 58.200 -0.042 0.000 0.999 97 S CB -0.113 63.117 63.200 0.051 0.000 0.844 97 S HN 0.219 nan 8.310 nan 0.000 0.459 98 R N 1.189 121.669 120.500 -0.034 0.000 2.062 98 R HA -0.058 4.280 4.340 -0.003 0.000 0.231 98 R C 2.119 178.401 176.300 -0.031 0.000 1.136 98 R CA 1.521 57.611 56.100 -0.016 0.000 0.948 98 R CB -0.188 30.115 30.300 0.005 0.000 0.845 98 R HN 0.421 nan 8.270 nan 0.000 0.430 99 E N -0.156 120.012 120.200 -0.053 0.000 2.153 99 E HA -0.173 4.175 4.350 -0.003 0.000 0.194 99 E C 1.879 178.445 176.600 -0.057 0.000 0.988 99 E CA 0.992 57.362 56.400 -0.050 0.000 0.811 99 E CB 0.085 29.750 29.700 -0.059 0.000 0.746 99 E HN 0.325 nan 8.360 nan 0.000 0.466 100 R N -0.494 119.952 120.500 -0.091 0.000 2.313 100 R HA 0.063 4.401 4.340 -0.003 0.000 0.199 100 R C 1.018 177.308 176.300 -0.017 0.000 0.958 100 R CA 0.468 56.529 56.100 -0.064 0.000 1.047 100 R CB 0.395 30.625 30.300 -0.118 0.000 0.955 100 R HN 0.186 nan 8.270 nan 0.000 0.481 101 G N 1.109 109.901 108.800 -0.013 0.000 2.176 101 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.252 101 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.252 101 G C 0.472 175.381 174.900 0.015 0.000 1.024 101 G CA 0.074 45.175 45.100 0.003 0.000 0.755 101 G HN 0.322 nan 8.290 nan 0.000 0.507 102 L N -1.291 119.945 121.223 0.021 0.000 2.590 102 L HA 0.324 4.662 4.340 -0.003 0.000 0.227 102 L C 2.533 179.425 176.870 0.035 0.000 1.099 102 L CA 0.120 54.985 54.840 0.041 0.000 0.872 102 L CB -0.163 41.946 42.059 0.082 0.000 1.088 102 L HN 0.269 nan 8.230 nan 0.000 0.479 103 L N 1.022 122.259 121.223 0.024 0.000 1.976 103 L HA -0.102 4.236 4.340 -0.003 0.000 0.209 103 L C 2.705 179.582 176.870 0.013 0.000 1.071 103 L CA 2.215 57.067 54.840 0.020 0.000 0.746 103 L CB -0.535 41.532 42.059 0.013 0.000 0.890 103 L HN 0.169 nan 8.230 nan 0.000 0.432 104 A N -0.346 122.479 122.820 0.009 0.000 1.902 104 A HA -0.085 4.233 4.320 -0.003 0.000 0.217 104 A C 0.064 177.654 177.584 0.009 0.000 1.181 104 A CA 1.763 53.803 52.037 0.005 0.000 0.623 104 A CB -2.037 16.965 19.000 0.004 0.000 0.818 104 A HN 0.422 nan 8.150 nan 0.000 0.443 105 P HA -0.183 nan 4.420 nan 0.000 0.216 105 P C 1.690 179.004 177.300 0.024 0.000 1.153 105 P CA 1.450 64.561 63.100 0.019 0.000 0.858 105 P CB -0.179 31.534 31.700 0.022 0.000 0.789 106 M N -1.413 118.206 119.600 0.030 0.000 2.132 106 M HA -0.129 4.349 4.480 -0.003 0.000 0.263 106 M C 2.171 178.491 176.300 0.033 0.000 1.065 106 M CA 1.979 57.307 55.300 0.047 0.000 1.122 106 M CB -0.865 31.776 32.600 0.068 0.000 1.365 106 M HN -0.091 nan 8.290 nan 0.000 0.411 107 A N 0.504 123.327 122.820 0.005 0.000 1.877 107 A HA -0.196 4.122 4.320 -0.003 0.000 0.216 107 A C 1.675 179.255 177.584 -0.006 0.000 1.186 107 A CA 2.075 54.100 52.037 -0.021 0.000 0.620 107 A CB -0.789 18.193 19.000 -0.031 0.000 0.822 107 A HN 0.384 nan 8.150 nan 0.000 0.443 108 D N -0.793 119.609 120.400 0.003 0.000 2.123 108 D HA -0.160 4.479 4.640 -0.003 0.000 0.196 108 D C 2.090 178.398 176.300 0.012 0.000 0.992 108 D CA 1.581 55.584 54.000 0.006 0.000 0.833 108 D CB -0.262 40.542 40.800 0.008 0.000 0.954 108 D HN 0.379 nan 8.370 nan 0.000 0.455 109 R N 0.603 121.115 120.500 0.020 0.000 2.092 109 R HA -0.040 4.298 4.340 -0.003 0.000 0.231 109 R C 2.005 178.325 176.300 0.033 0.000 1.119 109 R CA 0.765 56.881 56.100 0.027 0.000 0.970 109 R CB -0.595 29.724 30.300 0.032 0.000 0.864 109 R HN 0.041 nan 8.270 nan 0.000 0.440 110 V N 1.032 120.970 119.914 0.040 0.000 2.358 110 V HA -0.202 3.916 4.120 -0.003 0.000 0.246 110 V C 2.055 178.163 176.094 0.024 0.000 1.047 110 V CA 1.974 64.300 62.300 0.045 0.000 1.035 110 V CB -0.423 31.425 31.823 0.042 0.000 0.658 110 V HN 0.334 nan 8.190 nan 0.000 0.452 111 K N 0.030 120.436 120.400 0.010 0.000 2.152 111 K HA -0.121 4.197 4.320 -0.003 0.000 0.206 111 K C 2.021 178.629 176.600 0.012 0.000 1.048 111 K CA 1.192 57.483 56.287 0.007 0.000 0.933 111 K CB -0.190 32.310 32.500 0.000 0.000 0.721 111 K HN 0.397 nan 8.250 nan 0.000 0.447 112 R N -0.524 119.985 120.500 0.014 0.000 2.335 112 R HA 0.030 4.368 4.340 -0.003 0.000 0.223 112 R C 0.785 177.096 176.300 0.017 0.000 0.940 112 R CA 0.530 56.638 56.100 0.014 0.000 1.086 112 R CB 0.592 30.900 30.300 0.013 0.000 1.073 112 R HN 0.419 nan 8.270 nan 0.000 0.504 113 G N -0.267 108.546 108.800 0.022 0.000 2.260 113 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.179 113 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.179 113 G C 0.202 175.119 174.900 0.029 0.000 1.002 113 G CA -0.233 44.881 45.100 0.023 0.000 0.677 113 G HN 0.428 nan 8.290 nan 0.000 0.486 114 A N 0.397 123.238 122.820 0.036 0.000 2.425 114 A HA 0.680 4.998 4.320 -0.003 0.000 0.242 114 A C 0.396 178.015 177.584 0.059 0.000 1.077 114 A CA 0.200 52.261 52.037 0.041 0.000 0.781 114 A CB 0.649 19.677 19.000 0.046 0.000 1.020 114 A HN 1.525 nan 8.150 nan 0.000 0.494 115 L N 1.975 123.227 121.223 0.048 0.000 2.367 115 L HA 0.398 4.736 4.340 -0.003 0.000 0.275 115 L C -0.579 176.343 176.870 0.087 0.000 1.129 115 L CA 0.122 54.997 54.840 0.058 0.000 0.839 115 L CB 0.200 42.272 42.059 0.022 0.000 1.133 115 L HN 0.576 nan 8.230 nan 0.000 0.453 116 Y N 5.856 126.148 120.300 -0.013 0.000 2.328 116 Y HA 0.642 5.190 4.550 -0.004 0.000 0.337 116 Y C -0.647 175.240 175.900 -0.021 0.000 1.008 116 Y CA -0.598 57.489 58.100 -0.022 0.000 1.129 116 Y CB 0.893 39.338 38.460 -0.024 0.000 1.185 116 Y HN 0.579 nan 8.280 nan 0.000 0.476 117 I N 6.071 126.396 120.570 -0.409 0.000 2.389 117 I HA 0.607 4.775 4.170 -0.003 0.000 0.288 117 I C 0.044 175.892 176.117 -0.448 0.000 0.999 117 I CA -0.644 60.512 61.300 -0.240 0.000 1.129 117 I CB 1.841 39.789 38.000 -0.087 0.000 1.288 117 I HN 0.809 nan 8.210 nan 0.000 0.444 118 G N 5.220 113.906 108.800 -0.190 0.000 2.638 118 G HA2 0.653 4.611 3.960 -0.003 0.000 0.302 118 G HA3 0.653 4.611 3.960 -0.003 0.000 0.302 118 G C -2.039 172.912 174.900 0.087 0.000 1.365 118 G CA -0.587 44.388 45.100 -0.209 0.000 0.987 118 G HN 0.680 nan 8.290 nan 0.000 0.495 119 W N 1.316 122.607 121.300 -0.014 0.000 2.864 119 W HA 0.775 5.432 4.660 -0.005 0.000 0.343 119 W C 0.653 177.218 176.519 0.077 0.000 1.109 119 W CA -0.492 56.865 57.345 0.021 0.000 1.192 119 W CB 1.361 30.823 29.460 0.003 0.000 1.426 119 W HN 1.241 nan 8.180 nan 0.000 0.529 120 S N 0.919 116.766 115.700 0.246 0.000 4.114 120 S HA -0.440 4.028 4.470 -0.003 0.000 0.618 120 S C 1.672 176.348 174.600 0.127 0.000 1.937 120 S CA 3.289 61.624 58.200 0.225 0.000 4.228 120 S CB -1.690 61.810 63.200 0.499 0.000 0.216 120 S HN 1.931 nan 8.310 nan 0.000 0.528 121 A N 0.981 123.868 122.820 0.112 0.000 1.986 121 A HA 0.082 4.400 4.320 -0.003 0.000 0.220 121 A C 2.532 180.094 177.584 -0.038 0.000 1.171 121 A CA 2.629 54.680 52.037 0.025 0.000 0.640 121 A CB -1.629 17.383 19.000 0.019 0.000 0.811 121 A HN 1.717 nan 8.150 nan 0.000 0.451 122 G N -1.134 107.591 108.800 -0.125 0.000 2.484 122 G HA2 0.129 4.087 3.960 -0.003 0.000 0.218 122 G HA3 0.129 4.087 3.960 -0.003 0.000 0.218 122 G C 1.586 176.516 174.900 0.050 0.000 1.130 122 G CA 1.140 46.166 45.100 -0.124 0.000 0.784 122 G HN 0.760 nan 8.290 nan 0.000 0.543 123 A N 1.351 124.200 122.820 0.048 0.000 1.897 123 A HA -0.009 4.309 4.320 -0.003 0.000 0.215 123 A C 2.111 179.720 177.584 0.042 0.000 1.181 123 A CA 1.608 53.690 52.037 0.074 0.000 0.620 123 A CB -0.512 18.524 19.000 0.060 0.000 0.821 123 A HN 0.444 nan 8.150 nan 0.000 0.443 124 N N -0.433 118.283 118.700 0.026 0.000 2.104 124 N HA -0.171 4.567 4.740 -0.003 0.000 0.190 124 N C 1.532 177.034 175.510 -0.013 0.000 1.024 124 N CA 1.341 54.391 53.050 0.000 0.000 0.853 124 N CB -0.245 38.221 38.487 -0.035 0.000 1.008 124 N HN 0.366 nan 8.380 nan 0.000 0.424 125 L N 0.766 121.987 121.223 -0.004 0.000 2.191 125 L HA -0.024 4.314 4.340 -0.003 0.000 0.212 125 L C 1.965 178.803 176.870 -0.054 0.000 1.103 125 L CA 1.002 55.835 54.840 -0.012 0.000 0.769 125 L CB -0.406 41.672 42.059 0.031 0.000 0.908 125 L HN 0.126 nan 8.230 nan 0.000 0.438 126 A N -1.921 120.849 122.820 -0.084 0.000 2.119 126 A HA -0.020 4.298 4.320 -0.003 0.000 0.217 126 A C 1.397 178.944 177.584 -0.061 0.000 1.153 126 A CA 0.636 52.542 52.037 -0.220 0.000 0.692 126 A CB -1.026 17.817 19.000 -0.263 0.000 0.799 126 A HN 0.474 nan 8.150 nan 0.000 0.458 127 C N -1.380 117.925 119.300 0.008 0.000 2.480 127 C HA 0.323 4.781 4.460 -0.003 0.000 0.344 127 C C -0.727 174.260 174.990 -0.004 0.000 1.380 127 C CA -0.675 58.373 59.018 0.049 0.000 2.386 127 C CB 0.526 28.304 27.740 0.064 0.000 2.210 127 C HN 0.331 nan 8.230 nan 0.000 0.640 128 P HA -0.011 nan 4.420 nan 0.000 0.218 128 P C 0.412 177.712 177.300 0.001 0.000 1.149 128 P CA 1.652 64.742 63.100 -0.017 0.000 0.817 128 P CB 0.054 31.738 31.700 -0.027 0.000 0.785 129 T N -4.239 110.317 114.554 0.005 0.000 2.787 129 T HA 0.448 4.796 4.350 -0.003 0.000 0.297 129 T C 0.380 175.060 174.700 -0.033 0.000 1.221 129 T CA -0.884 61.227 62.100 0.019 0.000 1.006 129 T CB 0.843 69.751 68.868 0.067 0.000 1.328 129 T HN -0.000 nan 8.240 nan 0.000 0.509 130 I N -1.520 118.995 120.570 -0.093 0.000 3.858 130 I HA 0.406 4.574 4.170 -0.003 0.000 0.325 130 I C 1.695 177.642 176.117 -0.283 0.000 1.403 130 I CA -0.710 60.452 61.300 -0.229 0.000 1.169 130 I CB -0.263 37.499 38.000 -0.396 0.000 1.077 130 I HN 0.465 nan 8.210 nan 0.000 0.403 131 R N 1.203 121.618 120.500 -0.142 0.000 2.285 131 R HA -0.023 4.315 4.340 -0.003 0.000 0.213 131 R C 1.211 177.468 176.300 -0.072 0.000 1.068 131 R CA 1.538 57.579 56.100 -0.099 0.000 1.004 131 R CB -0.180 30.140 30.300 0.033 0.000 0.873 131 R HN 0.628 nan 8.270 nan 0.000 0.467 132 T N -3.151 111.367 114.554 -0.060 0.000 3.214 132 T HA 0.076 4.424 4.350 -0.003 0.000 0.264 132 T C 0.507 175.200 174.700 -0.011 0.000 1.012 132 T CA -0.390 61.702 62.100 -0.013 0.000 0.901 132 T CB 0.547 69.431 68.868 0.026 0.000 1.070 132 T HN -0.132 nan 8.240 nan 0.000 0.561 133 T N 1.789 116.294 114.554 -0.081 0.000 2.898 133 T HA 0.159 4.507 4.350 -0.003 0.000 0.301 133 T C 1.110 175.826 174.700 0.026 0.000 1.049 133 T CA -0.449 61.623 62.100 -0.047 0.000 1.095 133 T CB 0.312 69.062 68.868 -0.196 0.000 0.976 133 T HN 0.225 nan 8.240 nan 0.000 0.539 134 N N 2.469 121.214 118.700 0.075 0.000 2.353 134 N HA 0.046 4.784 4.740 -0.003 0.000 0.185 134 N C -0.323 175.244 175.510 0.095 0.000 1.098 134 N CA 0.066 53.165 53.050 0.082 0.000 0.872 134 N CB 0.190 38.727 38.487 0.083 0.000 0.970 134 N HN 0.606 nan 8.380 nan 0.000 0.467 135 D N 0.982 121.462 120.400 0.135 0.000 2.344 135 D HA 0.065 4.703 4.640 -0.003 0.000 0.244 135 D C 0.436 176.896 176.300 0.268 0.000 1.134 135 D CA -0.039 54.076 54.000 0.192 0.000 0.930 135 D CB 1.232 42.170 40.800 0.229 0.000 1.175 135 D HN -0.031 nan 8.370 nan 0.000 0.437 136 M N 2.275 121.962 119.600 0.145 0.000 2.233 136 M HA 0.193 4.671 4.480 -0.003 0.000 0.350 136 M C -2.123 174.054 176.300 -0.205 0.000 1.176 136 M CA -1.365 53.939 55.300 0.006 0.000 1.150 136 M CB 1.273 33.864 32.600 -0.015 0.000 1.530 136 M HN -0.002 nan 8.290 nan 0.000 0.459 137 P HA 0.091 nan 4.420 nan 0.000 0.237 137 P C 0.413 177.386 177.300 -0.545 0.000 1.788 137 P CA 0.152 62.523 63.100 -1.216 0.000 1.061 137 P CB -0.996 30.117 31.700 -0.978 0.000 1.967 138 I N 0.769 121.157 120.570 -0.304 0.000 2.928 138 I HA 0.027 4.195 4.170 -0.003 0.000 0.266 138 I C 0.435 176.512 176.117 -0.066 0.000 1.234 138 I CA 0.264 61.495 61.300 -0.114 0.000 1.483 138 I CB -0.044 37.942 38.000 -0.022 0.000 1.097 138 I HN -0.068 nan 8.210 nan 0.000 0.455 139 V N -1.670 118.217 119.914 -0.046 0.000 3.049 139 V HA 0.523 4.641 4.120 -0.003 0.000 0.309 139 V C -1.291 174.839 176.094 0.061 0.000 1.148 139 V CA -0.859 61.456 62.300 0.024 0.000 0.990 139 V CB 1.909 33.778 31.823 0.076 0.000 1.039 139 V HN 0.065 nan 8.190 nan 0.000 0.430 140 D N 4.597 125.042 120.400 0.075 0.000 2.316 140 D HA 0.446 5.084 4.640 -0.003 0.000 0.245 140 D C -1.550 174.854 176.300 0.173 0.000 1.171 140 D CA -2.047 52.035 54.000 0.137 0.000 0.856 140 D CB 2.047 42.894 40.800 0.077 0.000 1.090 140 D HN 0.544 nan 8.370 nan 0.000 0.476 141 P HA 0.041 nan 4.420 nan 0.000 0.249 141 P C -0.679 176.708 177.300 0.146 0.000 1.229 141 P CA -0.077 63.151 63.100 0.212 0.000 0.788 141 P CB 0.160 32.031 31.700 0.285 0.000 1.072 142 N N 0.299 119.070 118.700 0.118 0.000 2.746 142 N HA -0.128 4.610 4.740 -0.003 0.000 0.250 142 N C 0.418 175.949 175.510 0.034 0.000 1.055 142 N CA 1.788 54.866 53.050 0.046 0.000 0.699 142 N CB -1.857 36.648 38.487 0.030 0.000 0.919 142 N HN 0.548 nan 8.380 nan 0.000 0.548 143 G N -1.271 107.544 108.800 0.026 0.000 2.627 143 G HA2 -0.026 3.932 3.960 -0.003 0.000 0.680 143 G HA3 -0.026 3.932 3.960 -0.003 0.000 0.680 143 G C 0.062 175.098 174.900 0.226 0.000 1.341 143 G CA -0.583 44.523 45.100 0.009 0.000 0.835 143 G HN 0.150 nan 8.290 nan 0.000 0.643 144 F N 0.031 119.996 119.950 0.025 0.000 2.727 144 F HA 0.147 4.673 4.527 -0.002 0.000 0.302 144 F C 0.985 176.774 175.800 -0.017 0.000 1.097 144 F CA -0.611 57.392 58.000 0.004 0.000 1.330 144 F CB 0.476 39.486 39.000 0.016 0.000 1.084 144 F HN 0.274 nan 8.300 nan 0.000 0.578 145 D N 1.195 121.688 120.400 0.155 0.000 2.414 145 D HA 0.322 4.960 4.640 -0.003 0.000 0.242 145 D C 0.225 176.554 176.300 0.048 0.000 1.129 145 D CA 0.342 54.388 54.000 0.076 0.000 0.885 145 D CB 1.522 42.348 40.800 0.042 0.000 1.198 145 D HN 0.182 nan 8.370 nan 0.000 0.437 146 A N 1.684 124.514 122.820 0.018 0.000 3.837 146 A HA 0.438 4.756 4.320 -0.003 0.000 0.167 146 A C 1.183 178.755 177.584 -0.021 0.000 0.997 146 A CA -0.508 51.526 52.037 -0.005 0.000 0.865 146 A CB -0.116 18.871 19.000 -0.022 0.000 1.484 146 A HN 0.505 nan 8.150 nan 0.000 0.688 147 L N -0.805 120.389 121.223 -0.048 0.000 2.291 147 L HA 0.016 4.354 4.340 -0.003 0.000 0.214 147 L C 0.469 177.299 176.870 -0.068 0.000 1.120 147 L CA 1.356 56.153 54.840 -0.071 0.000 0.799 147 L CB -0.297 41.673 42.059 -0.148 0.000 0.925 147 L HN 0.822 nan 8.230 nan 0.000 0.446 148 D N -0.817 119.548 120.400 -0.057 0.000 2.800 148 D HA -0.211 4.427 4.640 -0.003 0.000 0.232 148 D C 0.809 177.077 176.300 -0.053 0.000 1.137 148 D CA 0.541 54.513 54.000 -0.046 0.000 0.718 148 D CB -1.055 39.724 40.800 -0.035 0.000 1.084 148 D HN 0.231 nan 8.370 nan 0.000 0.432 149 L N -1.139 120.044 121.223 -0.066 0.000 2.253 149 L HA 0.201 4.539 4.340 -0.003 0.000 0.205 149 L C 1.228 178.118 176.870 0.034 0.000 1.078 149 L CA 0.255 55.062 54.840 -0.055 0.000 0.805 149 L CB 0.086 42.051 42.059 -0.156 0.000 0.963 149 L HN 0.195 nan 8.230 nan 0.000 0.459 150 F N 2.202 122.077 119.950 -0.125 0.000 2.411 150 F HA 0.350 4.875 4.527 -0.004 0.000 0.352 150 F C -1.725 174.021 175.800 -0.089 0.000 1.123 150 F CA -2.235 55.705 58.000 -0.101 0.000 1.044 150 F CB 1.681 40.614 39.000 -0.112 0.000 1.135 150 F HN -0.227 nan 8.300 nan 0.000 0.461 151 P HA -0.002 nan 4.420 nan 0.000 0.236 151 P C -0.237 176.798 177.300 -0.442 0.000 1.177 151 P CA 0.837 63.686 63.100 -0.418 0.000 0.773 151 P CB 0.430 31.927 31.700 -0.339 0.000 0.878 152 L N -0.344 120.428 121.223 -0.751 0.000 2.375 152 L HA 0.370 4.708 4.340 -0.003 0.000 0.268 152 L C 0.715 177.529 176.870 -0.093 0.000 1.058 152 L CA -1.086 53.523 54.840 -0.384 0.000 0.803 152 L CB 0.516 42.311 42.059 -0.440 0.000 1.212 152 L HN -0.240 nan 8.230 nan 0.000 0.451 153 Q N 2.135 121.925 119.800 -0.017 0.000 2.274 153 Q HA 0.488 4.826 4.340 -0.003 0.000 0.256 153 Q C -0.661 175.389 176.000 0.084 0.000 0.927 153 Q CA -0.133 55.697 55.803 0.044 0.000 0.939 153 Q CB 2.032 30.788 28.738 0.031 0.000 1.201 153 Q HN 0.454 nan 8.270 nan 0.000 0.426 154 I N 2.359 122.988 120.570 0.099 0.000 2.353 154 I HA 0.187 4.355 4.170 -0.003 0.000 0.293 154 I C 0.670 176.840 176.117 0.088 0.000 0.992 154 I CA -0.364 60.989 61.300 0.088 0.000 1.268 154 I CB 0.973 39.010 38.000 0.061 0.000 1.387 154 I HN 0.381 nan 8.210 nan 0.000 0.478 155 N N 8.831 127.604 118.700 0.120 0.000 2.609 155 N HA 0.333 5.071 4.740 -0.003 0.000 0.234 155 N C -2.661 172.973 175.510 0.207 0.000 1.001 155 N CA -1.503 51.646 53.050 0.165 0.000 0.926 155 N CB 1.374 39.988 38.487 0.211 0.000 1.130 155 N HN 0.272 nan 8.380 nan 0.000 0.510 156 P HA 0.127 nan 4.420 nan 0.000 0.279 156 P C -0.571 176.845 177.300 0.194 0.000 1.282 156 P CA 0.319 63.475 63.100 0.093 0.000 0.788 156 P CB 0.580 32.258 31.700 -0.036 0.000 1.139 157 H N -3.356 115.832 119.070 0.198 0.000 2.820 157 H HA -0.206 4.348 4.556 -0.004 0.000 0.295 157 H C -0.080 175.346 175.328 0.163 0.000 1.187 157 H CA 0.274 56.418 56.048 0.161 0.000 1.144 157 H CB -2.319 27.515 29.762 0.120 0.000 1.354 157 H HN 0.383 nan 8.280 nan 0.000 0.395 158 F N 1.663 121.718 119.950 0.175 0.000 2.538 158 F HA 0.358 4.890 4.527 0.009 0.000 0.371 158 F C 0.669 176.565 175.800 0.160 0.000 1.087 158 F CA 0.867 58.970 58.000 0.173 0.000 1.250 158 F CB 1.129 40.258 39.000 0.215 0.000 1.110 158 F HN 0.145 nan 8.300 nan 0.000 0.570 159 T N 5.236 119.263 114.554 -0.878 0.000 3.012 159 T HA 0.292 4.640 4.350 -0.003 0.000 0.330 159 T C -1.246 172.920 174.700 -0.889 0.000 1.321 159 T CA -0.781 60.857 62.100 -0.770 0.000 1.067 159 T CB 0.943 69.658 68.868 -0.254 0.000 1.235 159 T HN 0.769 nan 8.240 nan 0.000 0.479 171 R N 1.563 122.004 120.500 -0.097 0.000 2.075 171 R HA 0.064 4.402 4.340 -0.003 0.000 0.232 171 R C 2.038 178.278 176.300 -0.100 0.000 1.126 171 R CA 2.765 58.814 56.100 -0.085 0.000 0.963 171 R CB -0.279 29.934 30.300 -0.144 0.000 0.858 171 R HN 0.750 nan 8.270 nan 0.000 0.435 172 E N -0.068 120.065 120.200 -0.113 0.000 2.110 172 E HA -0.257 4.091 4.350 -0.003 0.000 0.193 172 E C 1.844 178.325 176.600 -0.198 0.000 0.988 172 E CA 1.387 57.630 56.400 -0.263 0.000 0.804 172 E CB 0.013 29.640 29.700 -0.122 0.000 0.745 172 E HN 0.506 nan 8.360 nan 0.000 0.458 173 Q N -0.103 119.634 119.800 -0.105 0.000 2.124 173 Q HA -0.127 4.211 4.340 -0.003 0.000 0.202 173 Q C 2.281 178.238 176.000 -0.071 0.000 0.977 173 Q CA 1.382 57.142 55.803 -0.072 0.000 0.850 173 Q CB 0.008 28.719 28.738 -0.045 0.000 0.901 173 Q HN 0.223 nan 8.270 nan 0.000 0.429 174 R N 0.142 120.598 120.500 -0.072 0.000 2.081 174 R HA -0.090 4.248 4.340 -0.003 0.000 0.235 174 R C 2.191 178.450 176.300 -0.069 0.000 1.131 174 R CA 1.170 57.239 56.100 -0.051 0.000 0.960 174 R CB -0.294 29.986 30.300 -0.033 0.000 0.856 174 R HN 0.270 nan 8.270 nan 0.000 0.436 175 I N 0.648 121.135 120.570 -0.137 0.000 2.286 175 I HA -0.251 3.917 4.170 -0.003 0.000 0.248 175 I C 2.354 178.402 176.117 -0.115 0.000 1.115 175 I CA 1.107 62.306 61.300 -0.169 0.000 1.392 175 I CB -0.192 37.566 38.000 -0.402 0.000 1.065 175 I HN 0.087 nan 8.210 nan 0.000 0.418 176 R N 0.865 121.296 120.500 -0.116 0.000 2.120 176 R HA -0.149 4.189 4.340 -0.003 0.000 0.234 176 R C 1.964 178.254 176.300 -0.017 0.000 1.123 176 R CA 1.195 57.269 56.100 -0.043 0.000 0.975 176 R CB -0.578 29.704 30.300 -0.030 0.000 0.866 176 R HN 0.539 nan 8.270 nan 0.000 0.446 177 E N 0.678 120.866 120.200 -0.020 0.000 2.077 177 E HA -0.174 4.174 4.350 -0.003 0.000 0.193 177 E C 1.977 178.583 176.600 0.009 0.000 0.989 177 E CA 0.743 57.142 56.400 -0.001 0.000 0.800 177 E CB -0.189 29.511 29.700 0.000 0.000 0.746 177 E HN 0.037 nan 8.360 nan 0.000 0.452 178 L N 1.139 122.366 121.223 0.006 0.000 2.042 178 L HA -0.186 4.152 4.340 -0.003 0.000 0.210 178 L C 2.009 178.892 176.870 0.023 0.000 1.076 178 L CA 1.607 56.459 54.840 0.020 0.000 0.749 178 L CB -0.329 41.739 42.059 0.015 0.000 0.893 178 L HN 0.108 nan 8.230 nan 0.000 0.432 179 L N -1.822 119.413 121.223 0.019 0.000 2.376 179 L HA -0.120 4.218 4.340 -0.003 0.000 0.219 179 L C 2.243 179.129 176.870 0.027 0.000 1.133 179 L CA 0.185 55.043 54.840 0.030 0.000 0.816 179 L CB -0.388 41.696 42.059 0.042 0.000 0.933 179 L HN 0.137 nan 8.230 nan 0.000 0.449 180 V N -0.350 119.577 119.914 0.022 0.000 2.323 180 V HA -0.198 3.920 4.120 -0.003 0.000 0.244 180 V C 2.388 178.495 176.094 0.021 0.000 1.041 180 V CA 1.761 64.073 62.300 0.020 0.000 1.025 180 V CB -0.075 31.758 31.823 0.017 0.000 0.656 180 V HN 0.456 nan 8.190 nan 0.000 0.451 181 V N -1.633 118.296 119.914 0.024 0.000 2.871 181 V HA 0.362 4.480 4.120 -0.003 0.000 0.256 181 V C 1.101 177.211 176.094 0.027 0.000 1.082 181 V CA 1.145 63.460 62.300 0.026 0.000 1.105 181 V CB -0.296 31.547 31.823 0.033 0.000 0.713 181 V HN 0.397 nan 8.190 nan 0.000 0.473 182 A N 1.025 123.862 122.820 0.028 0.000 3.216 182 A HA 0.687 5.005 4.320 -0.003 0.000 0.321 182 A C -1.561 176.038 177.584 0.025 0.000 1.042 182 A CA -0.836 51.217 52.037 0.027 0.000 0.838 182 A CB 0.446 19.465 19.000 0.032 0.000 1.136 182 A HN 0.356 nan 8.150 nan 0.000 0.483 183 P HA -0.135 nan 4.420 nan 0.000 0.230 183 P C 0.967 178.281 177.300 0.023 0.000 1.158 183 P CA 1.015 64.129 63.100 0.024 0.000 0.769 183 P CB 0.302 32.015 31.700 0.021 0.000 0.807 184 E N -0.068 120.142 120.200 0.017 0.000 2.478 184 E HA 0.000 4.348 4.350 -0.003 0.000 0.194 184 E C 0.555 177.161 176.600 0.010 0.000 1.045 184 E CA 0.049 56.455 56.400 0.011 0.000 0.868 184 E CB -0.590 29.113 29.700 0.004 0.000 0.885 184 E HN 0.286 nan 8.360 nan 0.000 0.505 185 L N 1.570 122.804 121.223 0.018 0.000 2.418 185 L HA 0.230 4.568 4.340 -0.003 0.000 0.265 185 L C 0.142 177.030 176.870 0.030 0.000 1.143 185 L CA -0.154 54.695 54.840 0.015 0.000 0.809 185 L CB 1.137 43.210 42.059 0.024 0.000 1.124 185 L HN -0.147 nan 8.230 nan 0.000 0.456 186 T N 2.022 116.585 114.554 0.016 0.000 2.758 186 T HA 0.445 4.793 4.350 -0.003 0.000 0.285 186 T C -0.288 174.444 174.700 0.052 0.000 0.981 186 T CA -0.382 61.740 62.100 0.037 0.000 0.965 186 T CB 1.519 70.392 68.868 0.010 0.000 0.927 186 T HN 0.190 nan 8.240 nan 0.000 0.448 187 V N 5.327 125.315 119.914 0.124 0.000 2.417 187 V HA 0.473 4.591 4.120 -0.003 0.000 0.291 187 V C -0.067 176.152 176.094 0.208 0.000 1.024 187 V CA -0.851 61.545 62.300 0.160 0.000 0.861 187 V CB 1.424 33.360 31.823 0.188 0.000 0.985 187 V HN 0.805 nan 8.190 nan 0.000 0.436 188 I N 4.100 124.747 120.570 0.128 0.000 2.312 188 I HA 0.418 4.587 4.170 -0.003 0.000 0.290 188 I C 1.022 177.189 176.117 0.083 0.000 1.008 188 I CA -0.146 61.204 61.300 0.084 0.000 1.226 188 I CB 1.366 39.385 38.000 0.031 0.000 1.371 188 I HN 0.729 nan 8.210 nan 0.000 0.468 189 G N 7.295 116.088 108.800 -0.011 0.000 2.448 189 G HA2 0.405 4.363 3.960 -0.003 0.000 0.309 189 G HA3 0.405 4.363 3.960 -0.003 0.000 0.309 189 G C -0.716 174.160 174.900 -0.040 0.000 1.027 189 G CA -0.315 44.616 45.100 -0.283 0.000 1.104 189 G HN 0.423 nan 8.290 nan 0.000 0.428 190 L N 6.437 127.756 121.223 0.160 0.000 2.259 190 L HA 0.447 4.785 4.340 -0.003 0.000 0.288 190 L C -1.892 175.119 176.870 0.236 0.000 1.051 190 L CA -2.418 52.513 54.840 0.150 0.000 0.824 190 L CB 1.367 43.482 42.059 0.093 0.000 1.206 190 L HN 0.262 nan 8.230 nan 0.000 0.429 191 P HA 0.071 nan 4.420 nan 0.000 0.274 191 P C -0.649 176.743 177.300 0.153 0.000 1.246 191 P CA -0.402 62.857 63.100 0.265 0.000 0.795 191 P CB 0.656 32.512 31.700 0.260 0.000 1.006 192 E N -0.159 120.125 120.200 0.141 0.000 2.437 192 E HA 0.177 4.525 4.350 -0.003 0.000 0.263 192 E C 1.172 177.820 176.600 0.079 0.000 1.030 192 E CA 1.098 57.560 56.400 0.102 0.000 0.934 192 E CB -0.336 29.438 29.700 0.124 0.000 0.943 192 E HN 0.831 nan 8.360 nan 0.000 0.444 193 G N 2.372 111.209 108.800 0.063 0.000 2.217 193 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.246 193 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.246 193 G C 0.150 175.181 174.900 0.218 0.000 0.990 193 G CA 0.077 45.214 45.100 0.062 0.000 0.627 193 G HN 0.495 nan 8.290 nan 0.000 0.522 194 N N -0.349 118.456 118.700 0.176 0.000 2.471 194 N HA 0.822 5.560 4.740 -0.003 0.000 0.288 194 N C -0.381 175.287 175.510 0.263 0.000 1.220 194 N CA 0.144 53.215 53.050 0.034 0.000 0.893 194 N CB 1.094 39.529 38.487 -0.086 0.000 1.256 194 N HN 0.716 nan 8.380 nan 0.000 0.534 195 W N -1.019 120.320 121.300 0.065 0.000 3.005 195 W HA 0.704 5.362 4.660 -0.004 0.000 0.343 195 W C -1.998 174.542 176.519 0.034 0.000 1.243 195 W CA -0.809 56.558 57.345 0.037 0.000 1.186 195 W CB 0.522 29.996 29.460 0.024 0.000 1.453 195 W HN 0.187 nan 8.180 nan 0.000 0.575 196 I N 2.148 122.865 120.570 0.246 0.000 2.447 196 I HA 0.261 4.429 4.170 -0.003 0.000 0.287 196 I C -0.633 175.604 176.117 0.201 0.000 1.023 196 I CA -0.977 60.413 61.300 0.150 0.000 1.083 196 I CB 1.997 39.927 38.000 -0.116 0.000 1.245 196 I HN 0.579 nan 8.210 nan 0.000 0.434 197 Q N 5.857 125.825 119.800 0.280 0.000 2.348 197 Q HA 0.511 4.849 4.340 -0.003 0.000 0.265 197 Q C -1.612 174.470 176.000 0.137 0.000 0.998 197 Q CA -0.617 55.303 55.803 0.196 0.000 0.831 197 Q CB 1.883 30.760 28.738 0.231 0.000 1.251 197 Q HN 0.534 nan 8.270 nan 0.000 0.456 198 V N 3.223 123.191 119.914 0.091 0.000 2.350 198 V HA 0.542 4.660 4.120 -0.003 0.000 0.276 198 V C -0.343 175.802 176.094 0.085 0.000 1.028 198 V CA -0.346 62.018 62.300 0.106 0.000 0.860 198 V CB 1.180 33.070 31.823 0.111 0.000 0.990 198 V HN 0.714 nan 8.190 nan 0.000 0.453 199 S N 3.963 119.712 115.700 0.081 0.000 2.533 199 S HA 0.485 4.953 4.470 -0.003 0.000 0.271 199 S C 0.211 174.841 174.600 0.050 0.000 1.143 199 S CA -0.528 57.706 58.200 0.058 0.000 0.891 199 S CB 1.119 64.349 63.200 0.049 0.000 1.105 199 S HN 1.007 nan 8.310 nan 0.000 0.468 200 N N 2.357 121.081 118.700 0.039 0.000 2.710 200 N HA -0.187 4.551 4.740 -0.003 0.000 0.249 200 N C 0.400 175.929 175.510 0.032 0.000 1.059 200 N CA 2.449 55.518 53.050 0.030 0.000 0.720 200 N CB -1.399 37.102 38.487 0.024 0.000 0.983 200 N HN 1.867 nan 8.380 nan 0.000 0.544 201 G N -1.072 107.753 108.800 0.042 0.000 2.255 201 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.239 201 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.239 201 G C -0.472 174.459 174.900 0.050 0.000 1.083 201 G CA 0.382 45.507 45.100 0.042 0.000 0.826 201 G HN 0.880 nan 8.290 nan 0.000 0.493 202 Q N -0.941 118.902 119.800 0.072 0.000 2.364 202 Q HA 0.656 4.994 4.340 -0.003 0.000 0.257 202 Q C -0.508 175.572 176.000 0.133 0.000 0.956 202 Q CA 0.196 56.048 55.803 0.081 0.000 0.924 202 Q CB 1.506 30.276 28.738 0.053 0.000 1.413 202 Q HN 1.406 nan 8.270 nan 0.000 0.418 203 A N 3.242 126.182 122.820 0.200 0.000 2.253 203 A HA 0.714 5.032 4.320 -0.003 0.000 0.316 203 A C -0.988 176.787 177.584 0.318 0.000 1.327 203 A CA -0.410 51.820 52.037 0.322 0.000 0.917 203 A CB 0.698 20.021 19.000 0.538 0.000 1.162 203 A HN 0.460 nan 8.150 nan 0.000 0.535 204 V N 3.842 123.899 119.914 0.239 0.000 2.495 204 V HA 0.354 4.472 4.120 -0.003 0.000 0.298 204 V C -0.203 175.986 176.094 0.158 0.000 1.031 204 V CA -0.688 61.692 62.300 0.134 0.000 0.871 204 V CB 1.463 33.341 31.823 0.091 0.000 0.988 204 V HN 0.860 nan 8.190 nan 0.000 0.432 205 L N 4.239 125.494 121.223 0.054 0.000 2.371 205 L HA 0.837 5.175 4.340 -0.003 0.000 0.272 205 L C 0.487 177.189 176.870 -0.281 0.000 1.124 205 L CA 0.891 55.710 54.840 -0.035 0.000 0.816 205 L CB 0.977 43.001 42.059 -0.059 0.000 1.129 205 L HN 0.814 nan 8.230 nan 0.000 0.448 206 G N 1.690 110.036 108.800 -0.757 0.000 2.672 206 G HA2 0.734 4.692 3.960 -0.003 0.000 0.292 206 G HA3 0.734 4.692 3.960 -0.003 0.000 0.292 206 G C -0.733 173.136 174.900 -1.718 0.000 1.375 206 G CA -0.265 44.094 45.100 -1.235 0.000 0.890 206 G HN 1.190 nan 8.290 nan 0.000 0.476 207 G N -0.043 107.972 108.800 -1.309 0.000 2.440 207 G HA2 0.275 4.233 3.960 -0.003 0.000 0.684 207 G HA3 0.275 4.233 3.960 -0.003 0.000 0.684 207 G C -2.191 172.536 174.900 -0.288 0.000 1.309 207 G CA 0.104 44.747 45.100 -0.761 0.000 0.931 207 G HN 0.731 nan 8.290 nan 0.000 0.612 208 P HA 0.141 nan 4.420 nan 0.000 0.257 208 P C 0.204 177.472 177.300 -0.053 0.000 1.241 208 P CA 0.280 63.345 63.100 -0.059 0.000 0.816 208 P CB 0.302 32.003 31.700 0.001 0.000 1.150 209 N N -0.061 118.607 118.700 -0.053 0.000 2.502 209 N HA 0.200 4.938 4.740 -0.003 0.000 0.280 209 N C -0.103 175.379 175.510 -0.048 0.000 1.223 209 N CA -0.080 52.963 53.050 -0.013 0.000 0.966 209 N CB 0.361 38.872 38.487 0.041 0.000 1.203 209 N HN -0.212 nan 8.380 nan 0.000 0.565 210 T N 0.841 115.387 114.554 -0.013 0.000 2.794 210 T HA 0.266 4.614 4.350 -0.003 0.000 0.296 210 T C 0.134 174.744 174.700 -0.149 0.000 0.949 210 T CA 0.000 62.011 62.100 -0.149 0.000 1.101 210 T CB 0.257 69.041 68.868 -0.140 0.000 0.905 210 T HN 0.249 nan 8.240 nan 0.000 0.516 211 T N 3.504 117.864 114.554 -0.323 0.000 2.907 211 T HA 0.465 4.813 4.350 -0.003 0.000 0.284 211 T C -0.653 173.706 174.700 -0.568 0.000 1.004 211 T CA -0.516 61.431 62.100 -0.255 0.000 1.063 211 T CB 0.604 69.371 68.868 -0.169 0.000 0.992 211 T HN 0.528 nan 8.240 nan 0.000 0.483 212 W N 0.883 121.993 121.300 -0.316 0.000 2.761 212 W HA 0.673 5.332 4.660 -0.003 0.000 0.340 212 W C -0.981 175.158 176.519 -0.634 0.000 1.072 212 W CA -0.744 56.285 57.345 -0.528 0.000 1.215 212 W CB 1.399 30.434 29.460 -0.708 0.000 1.420 212 W HN 0.325 nan 8.180 nan 0.000 0.519 213 V N 2.659 122.305 119.914 -0.446 0.000 2.680 213 V HA 0.542 4.660 4.120 -0.003 0.000 0.309 213 V C -1.105 174.632 176.094 -0.595 0.000 1.052 213 V CA -1.103 60.975 62.300 -0.370 0.000 0.908 213 V CB 1.476 33.234 31.823 -0.108 0.000 1.001 213 V HN 0.291 nan 8.190 nan 0.000 0.431 214 F N 3.322 123.292 119.950 0.032 0.000 2.493 214 F HA 0.673 5.197 4.527 -0.006 0.000 0.329 214 F C 0.218 176.034 175.800 0.026 0.000 1.126 214 F CA -0.671 57.347 58.000 0.029 0.000 0.937 214 F CB 1.715 40.721 39.000 0.011 0.000 1.146 214 F HN 0.218 nan 8.300 nan 0.000 0.442 215 K N 1.458 121.958 120.400 0.168 0.000 2.395 215 K HA 0.805 5.123 4.320 -0.003 0.000 0.247 215 K C -0.780 175.881 176.600 0.102 0.000 0.973 215 K CA -1.333 55.020 56.287 0.111 0.000 0.828 215 K CB 2.443 34.984 32.500 0.068 0.000 1.272 215 K HN 0.660 nan 8.250 nan 0.000 0.439 216 A N 0.589 123.454 122.820 0.075 0.000 2.524 216 A HA 0.398 4.716 4.320 -0.003 0.000 0.250 216 A C 1.157 178.773 177.584 0.054 0.000 1.078 216 A CA 1.175 53.249 52.037 0.061 0.000 0.761 216 A CB -0.948 18.078 19.000 0.044 0.000 1.012 216 A HN 0.960 nan 8.150 nan 0.000 0.500 217 G N 1.785 110.617 108.800 0.054 0.000 2.179 217 G HA2 -0.215 3.744 3.960 -0.003 0.000 0.260 217 G HA3 -0.215 3.744 3.960 -0.003 0.000 0.260 217 G C -0.041 174.889 174.900 0.049 0.000 0.977 217 G CA 0.651 45.778 45.100 0.045 0.000 0.641 217 G HN 0.883 nan 8.290 nan 0.000 0.533 218 E N 1.013 121.250 120.200 0.062 0.000 2.183 218 E HA 0.413 4.761 4.350 -0.003 0.000 0.271 218 E C -0.132 176.513 176.600 0.076 0.000 0.919 218 E CA -0.886 55.549 56.400 0.058 0.000 0.781 218 E CB 1.255 30.984 29.700 0.049 0.000 1.140 218 E HN 0.333 nan 8.360 nan 0.000 0.402 219 E N 1.016 121.254 120.200 0.063 0.000 2.436 219 E HA 0.084 4.432 4.350 -0.003 0.000 0.262 219 E C -0.150 176.492 176.600 0.071 0.000 1.063 219 E CA -0.083 56.361 56.400 0.074 0.000 0.944 219 E CB 0.583 30.321 29.700 0.064 0.000 0.950 219 E HN 0.554 nan 8.360 nan 0.000 0.444 220 A N 2.211 125.083 122.820 0.086 0.000 2.511 220 A HA 0.201 4.519 4.320 -0.003 0.000 0.242 220 A C -0.044 177.633 177.584 0.155 0.000 1.069 220 A CA -0.263 51.780 52.037 0.010 0.000 0.763 220 A CB 0.304 19.277 19.000 -0.045 0.000 1.001 220 A HN 0.295 nan 8.150 nan 0.000 0.498 221 V N 2.296 122.235 119.914 0.041 0.000 2.448 221 V HA 0.565 4.683 4.120 -0.003 0.000 0.295 221 V C 0.625 176.562 176.094 -0.262 0.000 1.025 221 V CA -0.265 62.006 62.300 -0.049 0.000 0.859 221 V CB 1.304 33.056 31.823 -0.118 0.000 0.988 221 V HN 1.168 nan 8.190 nan 0.000 0.431 222 A N 6.471 128.962 122.820 -0.548 0.000 2.328 222 A HA 0.793 5.111 4.320 -0.003 0.000 0.284 222 A C -0.536 176.665 177.584 -0.638 0.000 1.160 222 A CA -0.286 51.119 52.037 -1.053 0.000 0.818 222 A CB 0.222 18.519 19.000 -1.172 0.000 1.087 222 A HN 0.807 nan 8.150 nan 0.000 0.504 223 L N 2.618 123.457 121.223 -0.641 0.000 2.334 223 L HA 0.459 4.797 4.340 -0.003 0.000 0.276 223 L C 0.437 177.065 176.870 -0.403 0.000 1.014 223 L CA -0.883 53.630 54.840 -0.545 0.000 0.815 223 L CB 1.670 43.354 42.059 -0.626 0.000 1.268 223 L HN 0.869 nan 8.230 nan 0.000 0.428 224 E N 2.681 122.702 120.200 -0.298 0.000 2.283 224 E HA 0.447 4.795 4.350 -0.003 0.000 0.271 224 E C -0.518 175.980 176.600 -0.171 0.000 1.031 224 E CA -0.750 55.526 56.400 -0.206 0.000 0.868 224 E CB 1.873 31.485 29.700 -0.147 0.000 1.094 224 E HN 0.567 nan 8.360 nan 0.000 0.401 225 A N 1.264 123.982 122.820 -0.170 0.000 2.567 225 A HA 0.388 4.707 4.320 -0.003 0.000 0.240 225 A C 1.308 178.821 177.584 -0.117 0.000 1.053 225 A CA 0.919 52.853 52.037 -0.172 0.000 0.755 225 A CB -0.938 17.960 19.000 -0.169 0.000 0.978 225 A HN 1.409 nan 8.150 nan 0.000 0.507 226 G N 0.924 109.659 108.800 -0.109 0.000 2.195 226 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.246 226 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.246 226 G C 0.278 175.113 174.900 -0.108 0.000 0.984 226 G CA 0.659 45.711 45.100 -0.080 0.000 0.633 226 G HN 1.673 nan 8.290 nan 0.000 0.525 227 H N 1.297 120.224 119.070 -0.238 0.000 3.001 227 H HA 0.517 5.071 4.556 -0.002 0.000 0.334 227 H C 0.809 175.899 175.328 -0.398 0.000 1.034 227 H CA 0.635 56.486 56.048 -0.329 0.000 1.420 227 H CB 0.334 29.840 29.762 -0.427 0.000 1.405 227 H HN 0.416 nan 8.280 nan 0.000 0.593 228 R N 4.595 124.584 120.500 -0.853 0.000 2.338 228 R HA 0.229 4.567 4.340 -0.003 0.000 0.317 228 R C -0.484 175.437 176.300 -0.632 0.000 0.968 228 R CA -0.656 55.121 56.100 -0.539 0.000 0.849 228 R CB 0.986 31.119 30.300 -0.279 0.000 1.128 228 R HN 0.445 nan 8.270 nan 0.000 0.448 229 F N 0.000 119.924 119.950 -0.044 0.000 2.286 229 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 229 F CA 0.000 58.030 58.000 0.050 0.000 1.383 229 F CB 0.000 39.101 39.000 0.168 0.000 1.145 229 F HN 0.000 nan 8.300 nan 0.000 0.574