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 3f6r_1_C DATA FIRST_RESID 2 DATA SEQUENCE SKVLIVFGSS TGNTESIAQK LEELIAAGGH EVTLLNAADA SAENLADGYD DATA SEQUENCE AVLFGCSAWG MEDLEMQDDF LSLFEEFDRI GLAGRKVAAF ASGDQEYEHF DATA SEQUENCE CGAVPAIEER AKELGATIIA EGLKMEGDAS NDPEAVASFA EDVLKQL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.726 174.600 0.209 0.000 1.055 2 S CA 0.000 58.376 58.200 0.293 0.000 1.107 2 S CB 0.000 63.355 63.200 0.258 0.000 0.593 3 K N 1.416 121.872 120.400 0.094 0.000 2.265 3 K HA 0.684 5.041 4.320 0.062 0.000 0.267 3 K C -1.337 175.368 176.600 0.174 0.000 0.994 3 K CA -0.556 55.781 56.287 0.083 0.000 0.860 3 K CB 1.605 34.056 32.500 -0.081 0.000 1.099 3 K HN 0.350 nan 8.250 nan 0.000 0.448 4 V N 4.459 124.495 119.914 0.203 0.000 2.495 4 V HA 0.346 4.504 4.120 0.062 0.000 0.298 4 V C -0.705 175.475 176.094 0.142 0.000 1.031 4 V CA -1.060 61.324 62.300 0.141 0.000 0.871 4 V CB 1.495 33.321 31.823 0.006 0.000 0.988 4 V HN 0.558 nan 8.190 nan 0.000 0.432 5 L N 6.485 127.630 121.223 -0.130 0.000 2.317 5 L HA 0.704 5.082 4.340 0.062 0.000 0.281 5 L C -0.672 176.058 176.870 -0.233 0.000 1.024 5 L CA 0.154 54.731 54.840 -0.437 0.000 0.810 5 L CB 1.214 42.582 42.059 -1.151 0.000 1.240 5 L HN 0.566 nan 8.230 nan 0.000 0.427 6 I N 5.733 126.248 120.570 -0.093 0.000 2.447 6 I HA 0.503 4.711 4.170 0.062 0.000 0.287 6 I C -1.072 175.133 176.117 0.147 0.000 1.023 6 I CA -0.771 60.569 61.300 0.067 0.000 1.083 6 I CB 1.913 40.012 38.000 0.164 0.000 1.245 6 I HN 0.272 nan 8.210 nan 0.000 0.434 7 V N 6.813 126.849 119.914 0.203 0.000 2.656 7 V HA 0.572 4.730 4.120 0.062 0.000 0.307 7 V C -0.676 175.691 176.094 0.454 0.000 1.051 7 V CA -0.657 61.783 62.300 0.234 0.000 0.893 7 V CB 1.795 33.742 31.823 0.206 0.000 0.999 7 V HN 0.605 nan 8.190 nan 0.000 0.426 8 F N 1.346 121.485 119.950 0.315 0.000 2.613 8 F HA 0.997 5.554 4.527 0.050 0.000 0.314 8 F C 0.070 176.047 175.800 0.294 0.000 1.075 8 F CA -1.156 57.008 58.000 0.274 0.000 0.945 8 F CB 1.918 41.036 39.000 0.196 0.000 1.310 8 F HN 0.623 nan 8.300 nan 0.000 0.467 9 G N 0.430 109.513 108.800 0.472 0.000 2.530 9 G HA2 0.532 4.529 3.960 0.062 0.000 0.316 9 G HA3 0.532 4.529 3.960 0.062 0.000 0.316 9 G C -1.794 173.318 174.900 0.353 0.000 1.298 9 G CA -0.918 44.400 45.100 0.363 0.000 0.948 9 G HN 0.818 nan 8.290 nan 0.000 0.486 10 S N 1.012 116.931 115.700 0.365 0.000 2.614 10 S HA 0.512 5.019 4.470 0.062 0.000 0.275 10 S C 0.741 175.469 174.600 0.213 0.000 1.161 10 S CA -0.544 57.822 58.200 0.278 0.000 0.969 10 S CB 1.797 65.146 63.200 0.248 0.000 1.059 10 S HN 0.426 nan 8.310 nan 0.000 0.482 11 S N 1.877 117.708 115.700 0.218 0.000 2.404 11 S HA -0.002 4.505 4.470 0.062 0.000 0.223 11 S C 1.831 176.499 174.600 0.114 0.000 1.040 11 S CA 1.249 59.510 58.200 0.102 0.000 0.957 11 S CB 0.044 63.203 63.200 -0.069 0.000 0.826 11 S HN 0.926 nan 8.310 nan 0.000 0.491 12 T N -2.323 112.341 114.554 0.183 0.000 3.044 12 T HA 0.484 4.871 4.350 0.062 0.000 0.260 12 T C 1.218 175.973 174.700 0.092 0.000 1.019 12 T CA 0.813 62.993 62.100 0.132 0.000 0.921 12 T CB 0.712 69.679 68.868 0.163 0.000 1.053 12 T HN 0.508 nan 8.240 nan 0.000 0.533 13 G N 1.530 110.383 108.800 0.088 0.000 2.179 13 G HA2 -0.261 3.736 3.960 0.062 0.000 0.220 13 G HA3 -0.261 3.736 3.960 0.062 0.000 0.220 13 G C 0.875 175.772 174.900 -0.006 0.000 0.990 13 G CA 0.175 45.299 45.100 0.039 0.000 0.646 13 G HN 0.438 nan 8.290 nan 0.000 0.517 14 N N 0.526 119.232 118.700 0.010 0.000 2.173 14 N HA -0.034 4.743 4.740 0.062 0.000 0.184 14 N C 2.231 177.717 175.510 -0.040 0.000 1.025 14 N CA 1.889 54.929 53.050 -0.016 0.000 0.852 14 N CB -0.508 37.970 38.487 -0.014 0.000 0.998 14 N HN 0.419 nan 8.380 nan 0.000 0.427 15 T N 0.934 115.467 114.554 -0.035 0.000 2.915 15 T HA -0.099 4.288 4.350 0.062 0.000 0.269 15 T C 1.696 176.318 174.700 -0.130 0.000 1.071 15 T CA 0.851 62.940 62.100 -0.018 0.000 1.132 15 T CB 0.051 68.903 68.868 -0.027 0.000 0.878 15 T HN 0.406 nan 8.240 nan 0.000 0.479 16 E N 0.880 120.888 120.200 -0.321 0.000 2.107 16 E HA -0.115 4.272 4.350 0.062 0.000 0.191 16 E C 2.360 178.707 176.600 -0.421 0.000 0.982 16 E CA 1.030 56.960 56.400 -0.784 0.000 0.809 16 E CB -0.133 29.241 29.700 -0.543 0.000 0.756 16 E HN 0.379 nan 8.360 nan 0.000 0.459 17 S N 0.278 115.857 115.700 -0.202 0.000 2.356 17 S HA -0.142 4.365 4.470 0.062 0.000 0.223 17 S C 1.989 176.519 174.600 -0.116 0.000 1.032 17 S CA 1.316 59.444 58.200 -0.120 0.000 1.005 17 S CB -0.339 62.821 63.200 -0.068 0.000 0.867 17 S HN 0.372 nan 8.310 nan 0.000 0.449 18 I N 1.909 122.419 120.570 -0.100 0.000 2.208 18 I HA -0.184 4.024 4.170 0.062 0.000 0.245 18 I C 2.853 178.828 176.117 -0.237 0.000 1.097 18 I CA 1.186 62.409 61.300 -0.128 0.000 1.363 18 I CB -0.639 37.333 38.000 -0.046 0.000 1.051 18 I HN 0.385 nan 8.210 nan 0.000 0.413 19 A N 0.455 123.176 122.820 -0.165 0.000 1.908 19 A HA -0.267 4.090 4.320 0.062 0.000 0.218 19 A C 2.281 179.803 177.584 -0.104 0.000 1.181 19 A CA 1.771 53.731 52.037 -0.129 0.000 0.627 19 A CB -0.635 18.335 19.000 -0.051 0.000 0.818 19 A HN 0.522 nan 8.150 nan 0.000 0.445 20 Q N -1.194 118.538 119.800 -0.113 0.000 2.172 20 Q HA -0.125 4.252 4.340 0.062 0.000 0.200 20 Q C 2.070 178.040 176.000 -0.049 0.000 0.964 20 Q CA 1.399 57.173 55.803 -0.050 0.000 0.855 20 Q CB -0.106 28.605 28.738 -0.046 0.000 0.918 20 Q HN 0.482 nan 8.270 nan 0.000 0.444 21 K N 1.193 121.546 120.400 -0.078 0.000 2.103 21 K HA -0.038 4.319 4.320 0.062 0.000 0.204 21 K C 1.706 178.264 176.600 -0.069 0.000 1.052 21 K CA 0.928 57.176 56.287 -0.064 0.000 0.945 21 K CB -0.178 32.282 32.500 -0.068 0.000 0.722 21 K HN 0.131 nan 8.250 nan 0.000 0.443 22 L N 0.493 121.644 121.223 -0.119 0.000 2.017 22 L HA -0.153 4.224 4.340 0.062 0.000 0.208 22 L C 2.515 179.349 176.870 -0.059 0.000 1.073 22 L CA 1.812 56.581 54.840 -0.118 0.000 0.745 22 L CB -0.527 41.385 42.059 -0.246 0.000 0.894 22 L HN 0.416 nan 8.230 nan 0.000 0.432 23 E N 0.502 120.681 120.200 -0.035 0.000 2.118 23 E HA -0.313 4.074 4.350 0.062 0.000 0.195 23 E C 2.048 178.655 176.600 0.012 0.000 0.992 23 E CA 1.687 58.092 56.400 0.007 0.000 0.804 23 E CB 0.002 29.724 29.700 0.036 0.000 0.741 23 E HN 0.497 nan 8.360 nan 0.000 0.458 24 E N 0.278 120.479 120.200 0.001 0.000 2.072 24 E HA -0.173 4.214 4.350 0.062 0.000 0.191 24 E C 2.277 178.881 176.600 0.007 0.000 0.985 24 E CA 0.833 57.236 56.400 0.006 0.000 0.801 24 E CB -0.043 29.657 29.700 -0.001 0.000 0.750 24 E HN 0.364 nan 8.360 nan 0.000 0.452 25 L N 0.579 121.800 121.223 -0.003 0.000 2.109 25 L HA -0.103 4.274 4.340 0.062 0.000 0.207 25 L C 2.507 179.387 176.870 0.016 0.000 1.086 25 L CA 0.730 55.570 54.840 -0.000 0.000 0.760 25 L CB -0.204 41.847 42.059 -0.013 0.000 0.910 25 L HN 0.241 nan 8.230 nan 0.000 0.437 26 I N -0.298 120.280 120.570 0.015 0.000 2.406 26 I HA -0.163 4.044 4.170 0.062 0.000 0.249 26 I C 2.745 178.929 176.117 0.112 0.000 1.122 26 I CA 0.822 62.151 61.300 0.048 0.000 1.431 26 I CB -0.352 37.641 38.000 -0.011 0.000 1.087 26 I HN 0.148 nan 8.210 nan 0.000 0.424 27 A N 0.938 123.800 122.820 0.071 0.000 1.972 27 A HA -0.127 4.231 4.320 0.062 0.000 0.219 27 A C 2.467 180.078 177.584 0.045 0.000 1.169 27 A CA 1.716 53.793 52.037 0.067 0.000 0.635 27 A CB -0.602 18.426 19.000 0.046 0.000 0.810 27 A HN 0.422 nan 8.150 nan 0.000 0.446 28 A N -0.717 122.125 122.820 0.036 0.000 2.119 28 A HA 0.239 4.596 4.320 0.062 0.000 0.217 28 A C 2.059 179.654 177.584 0.017 0.000 1.153 28 A CA 1.365 53.413 52.037 0.019 0.000 0.692 28 A CB -0.834 18.174 19.000 0.014 0.000 0.799 28 A HN 0.726 nan 8.150 nan 0.000 0.458 29 G N -1.811 107.022 108.800 0.055 0.000 2.985 29 G HA2 0.368 4.365 3.960 0.062 0.000 0.209 29 G HA3 0.368 4.365 3.960 0.062 0.000 0.209 29 G C 1.063 175.895 174.900 -0.114 0.000 1.165 29 G CA 0.453 45.584 45.100 0.051 0.000 0.776 29 G HN 1.561 nan 8.290 nan 0.000 0.541 30 G N -0.545 108.185 108.800 -0.117 0.000 2.141 30 G HA2 -0.217 3.780 3.960 0.062 0.000 0.231 30 G HA3 -0.217 3.780 3.960 0.062 0.000 0.231 30 G C 0.153 174.874 174.900 -0.298 0.000 0.984 30 G CA -0.002 44.971 45.100 -0.212 0.000 0.660 30 G HN 0.612 nan 8.290 nan 0.000 0.525 31 H N 0.107 119.175 119.070 -0.003 0.000 2.525 31 H HA 0.509 5.100 4.556 0.058 0.000 0.340 31 H C -0.068 175.267 175.328 0.012 0.000 1.168 31 H CA -0.339 55.711 56.048 0.003 0.000 1.247 31 H CB 1.614 31.378 29.762 0.003 0.000 1.568 31 H HN 0.383 nan 8.280 nan 0.000 0.536 32 E N 1.993 122.282 120.200 0.150 0.000 2.081 32 E HA 0.327 4.714 4.350 0.062 0.000 0.281 32 E C -1.180 175.497 176.600 0.128 0.000 0.986 32 E CA -0.573 55.886 56.400 0.100 0.000 0.796 32 E CB 0.566 30.300 29.700 0.057 0.000 1.085 32 E HN 0.212 nan 8.360 nan 0.000 0.398 33 V N 4.029 124.012 119.914 0.115 0.000 2.483 33 V HA 0.328 4.485 4.120 0.062 0.000 0.295 33 V C 0.044 176.213 176.094 0.125 0.000 1.035 33 V CA -0.729 61.642 62.300 0.118 0.000 0.896 33 V CB 1.870 33.741 31.823 0.081 0.000 0.986 33 V HN 0.693 nan 8.190 nan 0.000 0.447 34 T N 5.917 120.559 114.554 0.146 0.000 2.779 34 T HA 0.575 4.962 4.350 0.062 0.000 0.280 34 T C -0.721 174.021 174.700 0.070 0.000 0.987 34 T CA -0.239 61.934 62.100 0.121 0.000 0.966 34 T CB 1.230 70.208 68.868 0.183 0.000 0.933 34 T HN 0.422 nan 8.240 nan 0.000 0.442 35 L N 5.276 126.553 121.223 0.092 0.000 2.305 35 L HA 0.684 5.061 4.340 0.062 0.000 0.284 35 L C -1.484 175.453 176.870 0.112 0.000 1.013 35 L CA -0.524 54.397 54.840 0.134 0.000 0.819 35 L CB 0.596 42.759 42.059 0.174 0.000 1.227 35 L HN 0.608 nan 8.230 nan 0.000 0.417 36 L N 4.651 125.916 121.223 0.071 0.000 2.410 36 L HA 0.472 4.849 4.340 0.062 0.000 0.270 36 L C -0.520 176.160 176.870 -0.317 0.000 0.983 36 L CA -0.746 54.060 54.840 -0.057 0.000 0.822 36 L CB 2.049 44.070 42.059 -0.063 0.000 1.285 36 L HN 0.608 nan 8.230 nan 0.000 0.409 37 N N 1.674 120.116 118.700 -0.429 0.000 2.470 37 N HA 0.180 4.957 4.740 0.062 0.000 0.268 37 N C 0.737 176.020 175.510 -0.378 0.000 1.136 37 N CA 0.373 52.965 53.050 -0.763 0.000 0.961 37 N CB 2.008 40.239 38.487 -0.427 0.000 1.067 37 N HN 0.767 nan 8.380 nan 0.000 0.468 38 A N 4.294 126.914 122.820 -0.334 0.000 1.948 38 A HA -0.171 4.187 4.320 0.062 0.000 0.220 38 A C 2.038 179.556 177.584 -0.111 0.000 1.177 38 A CA 2.081 54.030 52.037 -0.146 0.000 0.636 38 A CB -0.932 18.029 19.000 -0.066 0.000 0.815 38 A HN 0.796 nan 8.150 nan 0.000 0.449 39 A N -0.526 122.233 122.820 -0.102 0.000 2.076 39 A HA -0.166 4.192 4.320 0.062 0.000 0.220 39 A C 1.579 179.129 177.584 -0.057 0.000 1.160 39 A CA 1.829 53.830 52.037 -0.061 0.000 0.653 39 A CB -0.353 18.623 19.000 -0.040 0.000 0.801 39 A HN 0.505 nan 8.150 nan 0.000 0.455 40 D N -0.586 119.770 120.400 -0.074 0.000 2.366 40 D HA 0.278 4.955 4.640 0.062 0.000 0.205 40 D C 0.823 177.096 176.300 -0.046 0.000 1.022 40 D CA 0.817 54.786 54.000 -0.051 0.000 0.868 40 D CB -0.053 40.719 40.800 -0.047 0.000 0.953 40 D HN 0.395 nan 8.370 nan 0.000 0.514 41 A N 1.065 123.849 122.820 -0.060 0.000 2.363 41 A HA 0.449 4.806 4.320 0.062 0.000 0.270 41 A C 0.463 178.022 177.584 -0.041 0.000 1.121 41 A CA -0.415 51.592 52.037 -0.050 0.000 0.800 41 A CB 0.460 19.422 19.000 -0.063 0.000 1.052 41 A HN 0.064 nan 8.150 nan 0.000 0.493 42 S N 1.752 117.434 115.700 -0.029 0.000 2.457 42 S HA 0.533 5.040 4.470 0.062 0.000 0.289 42 S C 0.799 175.382 174.600 -0.029 0.000 1.163 42 S CA -0.128 58.057 58.200 -0.026 0.000 1.078 42 S CB 1.538 64.729 63.200 -0.015 0.000 0.987 42 S HN 1.344 nan 8.310 nan 0.000 0.482 43 A N 1.985 124.783 122.820 -0.037 0.000 1.970 43 A HA 0.137 4.494 4.320 0.062 0.000 0.216 43 A C 1.120 178.681 177.584 -0.038 0.000 1.170 43 A CA 0.568 52.576 52.037 -0.048 0.000 0.645 43 A CB -0.765 18.202 19.000 -0.055 0.000 0.816 43 A HN 0.895 nan 8.150 nan 0.000 0.447 44 E N 1.094 121.279 120.200 -0.025 0.000 2.672 44 E HA -0.071 4.316 4.350 0.062 0.000 0.234 44 E C 0.293 176.889 176.600 -0.007 0.000 1.162 44 E CA 0.717 57.107 56.400 -0.017 0.000 0.952 44 E CB -0.941 28.753 29.700 -0.012 0.000 0.987 44 E HN 0.360 nan 8.360 nan 0.000 0.507 45 N N 2.468 121.163 118.700 -0.009 0.000 2.850 45 N HA -0.236 4.541 4.740 0.062 0.000 0.249 45 N C 0.487 176.014 175.510 0.029 0.000 1.060 45 N CA 0.847 53.901 53.050 0.007 0.000 0.825 45 N CB -1.361 37.132 38.487 0.011 0.000 1.132 45 N HN 0.495 nan 8.380 nan 0.000 0.564 46 L N -0.077 121.152 121.223 0.010 0.000 2.129 46 L HA -0.049 4.328 4.340 0.062 0.000 0.212 46 L C 2.058 178.968 176.870 0.067 0.000 1.087 46 L CA 2.652 57.505 54.840 0.022 0.000 0.757 46 L CB -0.644 41.393 42.059 -0.035 0.000 0.896 46 L HN 0.357 nan 8.230 nan 0.000 0.434 47 A N -1.797 121.055 122.820 0.053 0.000 2.169 47 A HA -0.029 4.328 4.320 0.062 0.000 0.212 47 A C 0.840 178.584 177.584 0.268 0.000 1.153 47 A CA 0.214 52.319 52.037 0.113 0.000 0.756 47 A CB -0.645 18.370 19.000 0.025 0.000 0.813 47 A HN 0.458 nan 8.150 nan 0.000 0.471 48 D N -0.448 120.051 120.400 0.165 0.000 2.493 48 D HA 0.334 5.011 4.640 0.062 0.000 0.240 48 D C 1.351 177.665 176.300 0.024 0.000 1.142 48 D CA 1.823 55.875 54.000 0.087 0.000 0.872 48 D CB 0.245 41.069 40.800 0.041 0.000 1.173 48 D HN 0.524 nan 8.370 nan 0.000 0.467 49 G N 2.669 111.431 108.800 -0.064 0.000 2.195 49 G HA2 -0.272 3.725 3.960 0.062 0.000 0.246 49 G HA3 -0.272 3.725 3.960 0.062 0.000 0.246 49 G C -0.018 174.667 174.900 -0.357 0.000 0.984 49 G CA 0.159 45.117 45.100 -0.238 0.000 0.633 49 G HN 0.509 nan 8.290 nan 0.000 0.525 50 Y N 1.463 121.752 120.300 -0.018 0.000 2.328 50 Y HA 0.468 5.039 4.550 0.035 0.000 0.337 50 Y C 1.150 177.033 175.900 -0.028 0.000 1.008 50 Y CA -0.566 57.518 58.100 -0.026 0.000 1.129 50 Y CB 1.313 39.748 38.460 -0.041 0.000 1.185 50 Y HN -0.006 nan 8.280 nan 0.000 0.476 51 D N 2.068 122.530 120.400 0.103 0.000 2.194 51 D HA 0.079 4.756 4.640 0.062 0.000 0.204 51 D C 0.334 176.653 176.300 0.031 0.000 0.964 51 D CA 0.826 54.854 54.000 0.047 0.000 0.846 51 D CB 0.374 41.187 40.800 0.021 0.000 0.962 51 D HN 0.499 nan 8.370 nan 0.000 0.490 52 A N 0.161 123.002 122.820 0.034 0.000 2.475 52 A HA 0.576 4.933 4.320 0.062 0.000 0.301 52 A C -1.102 176.444 177.584 -0.063 0.000 1.059 52 A CA -0.557 51.467 52.037 -0.022 0.000 0.710 52 A CB 2.132 21.091 19.000 -0.069 0.000 1.288 52 A HN -0.101 nan 8.150 nan 0.000 0.408 53 V N 2.592 122.423 119.914 -0.138 0.000 2.483 53 V HA 0.440 4.597 4.120 0.062 0.000 0.297 53 V C -0.566 175.304 176.094 -0.374 0.000 1.027 53 V CA -0.275 61.822 62.300 -0.339 0.000 0.855 53 V CB 1.259 32.791 31.823 -0.485 0.000 0.995 53 V HN 0.739 nan 8.190 nan 0.000 0.424 54 L N 4.982 126.035 121.223 -0.282 0.000 2.295 54 L HA 0.641 5.018 4.340 0.062 0.000 0.285 54 L C -0.934 175.903 176.870 -0.055 0.000 1.035 54 L CA -0.227 54.614 54.840 0.002 0.000 0.806 54 L CB 1.209 43.429 42.059 0.269 0.000 1.214 54 L HN 0.442 nan 8.230 nan 0.000 0.426 55 F N 0.643 120.794 119.950 0.334 0.000 2.444 55 F HA 0.629 5.194 4.527 0.063 0.000 0.342 55 F C 0.765 176.283 175.800 -0.470 0.000 1.121 55 F CA -0.693 57.427 58.000 0.199 0.000 0.997 55 F CB 2.125 41.377 39.000 0.419 0.000 1.130 55 F HN 0.454 nan 8.300 nan 0.000 0.454 56 G N 1.763 110.215 108.800 -0.579 0.000 2.478 56 G HA2 0.538 4.536 3.960 0.062 0.000 0.317 56 G HA3 0.538 4.536 3.960 0.062 0.000 0.317 56 G C -1.946 172.541 174.900 -0.688 0.000 1.259 56 G CA -0.590 43.651 45.100 -1.431 0.000 0.933 56 G HN 0.835 nan 8.290 nan 0.000 0.478 57 C N 2.443 121.294 119.300 -0.749 0.000 2.931 57 C HA 0.729 5.226 4.460 0.062 0.000 0.370 57 C C 0.260 174.981 174.990 -0.449 0.000 1.071 57 C CA -0.644 57.977 59.018 -0.662 0.000 1.266 57 C CB 0.674 27.608 27.740 -1.343 0.000 1.691 57 C HN 1.054 nan 8.230 nan 0.000 0.511 58 S N 4.068 119.623 115.700 -0.242 0.000 2.610 58 S HA 0.826 5.333 4.470 0.062 0.000 0.273 58 S C -0.083 174.317 174.600 -0.334 0.000 1.274 58 S CA -0.163 57.868 58.200 -0.281 0.000 1.023 58 S CB 1.628 64.746 63.200 -0.136 0.000 0.962 58 S HN 1.611 nan 8.310 nan 0.000 0.523 59 A N 1.591 124.058 122.820 -0.589 0.000 2.312 59 A HA 0.751 5.109 4.320 0.062 0.000 0.326 59 A C -0.833 176.258 177.584 -0.821 0.000 1.172 59 A CA -0.901 50.831 52.037 -0.508 0.000 0.821 59 A CB 0.189 18.930 19.000 -0.432 0.000 1.166 59 A HN 0.943 nan 8.150 nan 0.000 0.493 60 W N 0.597 121.770 121.300 -0.210 0.000 4.204 60 W HA 0.639 5.334 4.660 0.059 0.000 0.468 60 W C 0.633 177.075 176.519 -0.128 0.000 1.772 60 W CA 0.237 57.474 57.345 -0.181 0.000 0.971 60 W CB -0.150 29.237 29.460 -0.121 0.000 2.196 60 W HN 1.609 nan 8.180 nan 0.000 0.632 61 G N 0.723 109.656 108.800 0.221 0.000 3.172 61 G HA2 -0.187 3.810 3.960 0.062 0.000 0.686 61 G HA3 -0.187 3.810 3.960 0.062 0.000 0.686 61 G C -0.361 174.618 174.900 0.132 0.000 1.009 61 G CA -0.129 45.042 45.100 0.118 0.000 0.787 61 G HN 0.437 nan 8.290 nan 0.000 0.559 62 M N 1.021 120.693 119.600 0.120 0.000 2.200 62 M HA 0.121 4.638 4.480 0.062 0.000 0.265 62 M C 2.090 178.461 176.300 0.118 0.000 1.066 62 M CA 2.655 58.033 55.300 0.130 0.000 1.127 62 M CB -0.110 32.546 32.600 0.094 0.000 1.379 62 M HN 0.773 nan 8.290 nan 0.000 0.420 63 E N -0.367 119.887 120.200 0.089 0.000 2.430 63 E HA 0.045 4.433 4.350 0.062 0.000 0.253 63 E C 0.213 176.863 176.600 0.083 0.000 0.903 63 E CA 0.016 56.463 56.400 0.079 0.000 1.082 63 E CB -0.514 29.218 29.700 0.053 0.000 1.751 63 E HN 0.379 nan 8.360 nan 0.000 0.530 64 D N 1.509 121.935 120.400 0.045 0.000 2.398 64 D HA 0.035 4.713 4.640 0.062 0.000 0.264 64 D C 0.290 176.579 176.300 -0.018 0.000 1.263 64 D CA -0.439 53.563 54.000 0.003 0.000 1.037 64 D CB 0.800 41.583 40.800 -0.030 0.000 1.101 64 D HN 0.044 nan 8.370 nan 0.000 0.551 65 L N -0.386 120.777 121.223 -0.101 0.000 2.305 65 L HA 0.301 4.678 4.340 0.062 0.000 0.281 65 L C -0.733 176.091 176.870 -0.076 0.000 1.085 65 L CA -0.044 54.729 54.840 -0.112 0.000 0.813 65 L CB 0.172 42.106 42.059 -0.209 0.000 1.157 65 L HN 0.451 nan 8.230 nan 0.000 0.436 66 E N 5.647 125.827 120.200 -0.032 0.000 2.224 66 E HA 0.378 4.765 4.350 0.062 0.000 0.265 66 E C -0.645 175.970 176.600 0.025 0.000 0.878 66 E CA -0.640 55.758 56.400 -0.003 0.000 0.759 66 E CB 2.398 32.120 29.700 0.037 0.000 1.164 66 E HN 0.659 nan 8.360 nan 0.000 0.414 67 M N 1.627 121.208 119.600 -0.033 0.000 2.232 67 M HA 0.039 4.556 4.480 0.062 0.000 0.321 67 M C 0.612 176.975 176.300 0.104 0.000 1.101 67 M CA -0.046 55.233 55.300 -0.034 0.000 1.181 67 M CB 0.413 32.931 32.600 -0.137 0.000 1.432 67 M HN 0.386 nan 8.290 nan 0.000 0.457 68 Q N 1.885 121.787 119.800 0.170 0.000 2.283 68 Q HA -0.114 4.263 4.340 0.062 0.000 0.301 68 Q C -0.093 175.959 176.000 0.087 0.000 1.063 68 Q CA 0.723 56.626 55.803 0.167 0.000 0.952 68 Q CB 0.686 29.556 28.738 0.220 0.000 1.166 68 Q HN 0.732 nan 8.270 nan 0.000 0.381 69 D N 2.481 122.880 120.400 -0.002 0.000 2.144 69 D HA -0.153 4.524 4.640 0.062 0.000 0.200 69 D C 0.644 176.965 176.300 0.034 0.000 0.978 69 D CA 1.327 55.326 54.000 -0.001 0.000 0.833 69 D CB 0.433 41.199 40.800 -0.056 0.000 0.961 69 D HN 0.557 nan 8.370 nan 0.000 0.470 70 D N -0.510 119.918 120.400 0.048 0.000 2.144 70 D HA -0.169 4.508 4.640 0.062 0.000 0.199 70 D C 1.703 178.050 176.300 0.079 0.000 0.984 70 D CA 0.595 54.623 54.000 0.046 0.000 0.834 70 D CB -0.319 40.506 40.800 0.042 0.000 0.955 70 D HN 0.327 nan 8.370 nan 0.000 0.465 71 F N 1.075 121.021 119.950 -0.006 0.000 2.187 71 F HA -0.076 4.486 4.527 0.057 0.000 0.295 71 F C 2.131 177.938 175.800 0.011 0.000 1.091 71 F CA 0.307 58.309 58.000 0.003 0.000 1.308 71 F CB -0.077 38.908 39.000 -0.026 0.000 1.030 71 F HN -0.164 nan 8.300 nan 0.000 0.487 72 L N 0.157 121.501 121.223 0.202 0.000 2.013 72 L HA -0.247 4.130 4.340 0.062 0.000 0.212 72 L C 2.397 179.309 176.870 0.070 0.000 1.073 72 L CA 2.254 57.172 54.840 0.129 0.000 0.753 72 L CB -1.317 40.786 42.059 0.074 0.000 0.890 72 L HN 0.097 nan 8.230 nan 0.000 0.432 73 S N -0.602 115.112 115.700 0.023 0.000 2.387 73 S HA -0.215 4.292 4.470 0.062 0.000 0.230 73 S C 1.836 176.418 174.600 -0.030 0.000 1.035 73 S CA 1.753 59.950 58.200 -0.005 0.000 1.014 73 S CB -0.594 62.597 63.200 -0.015 0.000 0.836 73 S HN 0.501 nan 8.310 nan 0.000 0.466 74 L N 0.281 121.454 121.223 -0.084 0.000 2.109 74 L HA 0.110 4.487 4.340 0.062 0.000 0.207 74 L C 1.902 178.752 176.870 -0.032 0.000 1.086 74 L CA 1.385 56.154 54.840 -0.119 0.000 0.760 74 L CB -0.540 41.358 42.059 -0.267 0.000 0.910 74 L HN 0.224 nan 8.230 nan 0.000 0.437 75 F N 0.967 120.726 119.950 -0.318 0.000 2.126 75 F HA -0.259 4.303 4.527 0.058 0.000 0.299 75 F C 2.543 178.215 175.800 -0.213 0.000 1.096 75 F CA 2.060 59.807 58.000 -0.420 0.000 1.255 75 F CB -0.355 38.406 39.000 -0.399 0.000 0.997 75 F HN 0.356 nan 8.300 nan 0.000 0.479 76 E N -0.221 119.937 120.200 -0.070 0.000 2.265 76 E HA -0.193 4.194 4.350 0.062 0.000 0.196 76 E C 1.084 177.629 176.600 -0.092 0.000 0.996 76 E CA 1.268 57.605 56.400 -0.104 0.000 0.832 76 E CB -0.056 29.624 29.700 -0.034 0.000 0.756 76 E HN 0.400 nan 8.360 nan 0.000 0.491 77 E N -0.389 119.789 120.200 -0.038 0.000 2.501 77 E HA 0.002 4.389 4.350 0.062 0.000 0.200 77 E C 0.773 177.383 176.600 0.018 0.000 1.016 77 E CA -0.257 56.132 56.400 -0.019 0.000 0.921 77 E CB -0.023 29.662 29.700 -0.025 0.000 1.034 77 E HN 0.269 nan 8.360 nan 0.000 0.468 78 F N 2.558 122.348 119.950 -0.266 0.000 2.236 78 F HA -0.201 4.365 4.527 0.065 0.000 0.302 78 F C 1.638 177.340 175.800 -0.162 0.000 1.073 78 F CA 1.238 59.081 58.000 -0.262 0.000 1.336 78 F CB -0.067 38.676 39.000 -0.429 0.000 1.040 78 F HN 0.085 nan 8.300 nan 0.000 0.507 79 D N -0.485 119.921 120.400 0.011 0.000 2.218 79 D HA -0.155 4.522 4.640 0.062 0.000 0.204 79 D C 1.757 178.041 176.300 -0.028 0.000 0.976 79 D CA 0.923 54.913 54.000 -0.017 0.000 0.853 79 D CB -0.256 40.526 40.800 -0.029 0.000 0.939 79 D HN 0.403 nan 8.370 nan 0.000 0.481 80 R N -0.077 120.401 120.500 -0.037 0.000 2.362 80 R HA 0.280 4.657 4.340 0.062 0.000 0.227 80 R C 2.125 178.396 176.300 -0.047 0.000 0.905 80 R CA -0.191 55.888 56.100 -0.035 0.000 1.067 80 R CB 0.570 30.852 30.300 -0.030 0.000 1.078 80 R HN 0.164 nan 8.270 nan 0.000 0.516 81 I N 0.392 120.913 120.570 -0.082 0.000 2.353 81 I HA -0.032 4.175 4.170 0.062 0.000 0.248 81 I C 0.962 177.045 176.117 -0.056 0.000 1.119 81 I CA 1.214 62.452 61.300 -0.104 0.000 1.417 81 I CB -0.027 37.831 38.000 -0.236 0.000 1.078 81 I HN 0.408 nan 8.210 nan 0.000 0.421 82 G N 1.116 109.889 108.800 -0.045 0.000 2.526 82 G HA2 -0.188 3.809 3.960 0.062 0.000 0.225 82 G HA3 -0.188 3.809 3.960 0.062 0.000 0.225 82 G C 0.366 175.264 174.900 -0.003 0.000 1.120 82 G CA -0.337 44.755 45.100 -0.013 0.000 0.904 82 G HN 0.271 nan 8.290 nan 0.000 0.498 83 L N -0.205 121.012 121.223 -0.010 0.000 2.558 83 L HA 0.360 4.738 4.340 0.062 0.000 0.225 83 L C 2.038 178.929 176.870 0.035 0.000 1.128 83 L CA 0.582 55.431 54.840 0.016 0.000 0.868 83 L CB -0.006 42.067 42.059 0.023 0.000 1.006 83 L HN 0.629 nan 8.230 nan 0.000 0.454 84 A N 0.361 123.197 122.820 0.026 0.000 2.524 84 A HA 0.372 4.730 4.320 0.062 0.000 0.250 84 A C 1.482 179.083 177.584 0.029 0.000 1.078 84 A CA 0.640 52.694 52.037 0.029 0.000 0.761 84 A CB -0.281 18.731 19.000 0.020 0.000 1.012 84 A HN 0.558 nan 8.150 nan 0.000 0.500 85 G N 2.184 111.003 108.800 0.033 0.000 2.175 85 G HA2 -0.275 3.722 3.960 0.062 0.000 0.265 85 G HA3 -0.275 3.722 3.960 0.062 0.000 0.265 85 G C 0.445 175.364 174.900 0.031 0.000 0.979 85 G CA 0.947 46.065 45.100 0.029 0.000 0.663 85 G HN 0.941 nan 8.290 nan 0.000 0.533 86 R N -0.097 120.426 120.500 0.039 0.000 2.573 86 R HA 0.556 4.933 4.340 0.062 0.000 0.272 86 R C 0.301 176.627 176.300 0.043 0.000 1.009 86 R CA -0.669 55.455 56.100 0.039 0.000 1.059 86 R CB 0.828 31.154 30.300 0.042 0.000 1.112 86 R HN 0.167 nan 8.270 nan 0.000 0.517 87 K N 1.049 121.467 120.400 0.031 0.000 2.172 87 K HA 0.413 4.770 4.320 0.062 0.000 0.276 87 K C -0.857 175.762 176.600 0.032 0.000 1.013 87 K CA -0.449 55.854 56.287 0.027 0.000 0.913 87 K CB 1.611 34.111 32.500 0.001 0.000 1.055 87 K HN 0.142 nan 8.250 nan 0.000 0.461 88 V N 1.121 121.075 119.914 0.067 0.000 2.971 88 V HA 0.722 4.880 4.120 0.062 0.000 0.309 88 V C -1.175 175.010 176.094 0.150 0.000 1.130 88 V CA -0.801 61.563 62.300 0.108 0.000 0.964 88 V CB 2.044 33.996 31.823 0.216 0.000 1.029 88 V HN 0.965 nan 8.190 nan 0.000 0.427 89 A N 2.356 125.299 122.820 0.205 0.000 2.587 89 A HA 1.034 5.392 4.320 0.062 0.000 0.293 89 A C -0.798 177.048 177.584 0.437 0.000 1.087 89 A CA -0.136 52.096 52.037 0.325 0.000 0.692 89 A CB 1.972 21.168 19.000 0.327 0.000 1.291 89 A HN 1.672 nan 8.150 nan 0.000 0.407 90 A N 0.271 123.339 122.820 0.414 0.000 2.356 90 A HA 0.976 5.334 4.320 0.062 0.000 0.323 90 A C -0.621 177.045 177.584 0.136 0.000 1.119 90 A CA -0.441 51.753 52.037 0.262 0.000 0.790 90 A CB 0.594 19.665 19.000 0.118 0.000 1.273 90 A HN 1.916 nan 8.150 nan 0.000 0.452 91 F N -1.298 118.560 119.950 -0.153 0.000 2.726 91 F HA 0.965 5.524 4.527 0.053 0.000 0.324 91 F C -0.281 175.356 175.800 -0.273 0.000 1.140 91 F CA -0.972 56.800 58.000 -0.379 0.000 0.964 91 F CB 1.278 39.967 39.000 -0.519 0.000 1.399 91 F HN 1.312 nan 8.300 nan 0.000 0.491 92 A N 0.495 123.209 122.820 -0.176 0.000 2.571 92 A HA 0.580 4.937 4.320 0.062 0.000 0.296 92 A C -1.626 175.832 177.584 -0.210 0.000 1.005 92 A CA -0.247 51.620 52.037 -0.284 0.000 0.682 92 A CB 0.757 19.519 19.000 -0.396 0.000 1.292 92 A HN 1.273 nan 8.150 nan 0.000 0.420 93 S N -0.499 115.072 115.700 -0.214 0.000 2.549 93 S HA 0.883 5.390 4.470 0.062 0.000 0.297 93 S C 0.274 174.676 174.600 -0.330 0.000 1.115 93 S CA 0.493 58.569 58.200 -0.207 0.000 1.059 93 S CB 1.344 64.472 63.200 -0.120 0.000 1.046 93 S HN 2.308 nan 8.310 nan 0.000 0.506 94 G N 1.612 110.220 108.800 -0.320 0.000 2.634 94 G HA2 0.482 4.479 3.960 0.062 0.000 0.309 94 G HA3 0.482 4.479 3.960 0.062 0.000 0.309 94 G C -2.188 172.677 174.900 -0.059 0.000 1.299 94 G CA -0.474 44.398 45.100 -0.381 0.000 0.798 94 G HN 0.595 nan 8.290 nan 0.000 0.490 95 D N -0.665 119.797 120.400 0.102 0.000 2.620 95 D HA 0.319 4.996 4.640 0.062 0.000 0.252 95 D C 1.064 177.640 176.300 0.460 0.000 1.207 95 D CA -0.487 53.693 54.000 0.300 0.000 0.884 95 D CB 2.110 43.071 40.800 0.270 0.000 1.262 95 D HN 0.196 nan 8.370 nan 0.000 0.552 96 Q N 1.853 121.794 119.800 0.235 0.000 2.181 96 Q HA -0.146 4.231 4.340 0.062 0.000 0.205 96 Q C 0.605 176.596 176.000 -0.016 0.000 0.980 96 Q CA 1.111 56.835 55.803 -0.132 0.000 0.862 96 Q CB 0.254 28.800 28.738 -0.320 0.000 0.905 96 Q HN 0.648 nan 8.270 nan 0.000 0.429 97 E N -0.585 119.634 120.200 0.031 0.000 2.533 97 E HA -0.079 4.308 4.350 0.062 0.000 0.201 97 E C -0.485 176.032 176.600 -0.138 0.000 1.097 97 E CA 0.129 56.490 56.400 -0.065 0.000 0.887 97 E CB 0.074 29.714 29.700 -0.101 0.000 0.855 97 E HN 0.243 nan 8.360 nan 0.000 0.540 98 Y N -0.081 120.222 120.300 0.005 0.000 2.496 98 Y HA 0.106 4.695 4.550 0.064 0.000 0.331 98 Y C 1.453 177.349 175.900 -0.005 0.000 1.140 98 Y CA -0.577 57.530 58.100 0.011 0.000 1.166 98 Y CB 1.222 39.698 38.460 0.027 0.000 1.249 98 Y HN -0.170 nan 8.280 nan 0.000 0.479 99 E N 0.234 120.506 120.200 0.121 0.000 2.028 99 E HA -0.154 4.234 4.350 0.062 0.000 0.191 99 E C -0.198 176.319 176.600 -0.140 0.000 0.988 99 E CA 0.862 57.218 56.400 -0.074 0.000 0.799 99 E CB 0.047 29.642 29.700 -0.176 0.000 0.755 99 E HN 0.530 nan 8.360 nan 0.000 0.447 100 H N 0.096 119.236 119.070 0.116 0.000 2.821 100 H HA 0.048 4.641 4.556 0.062 0.000 0.262 100 H C -0.875 174.500 175.328 0.079 0.000 1.402 100 H CA -0.475 55.615 56.048 0.071 0.000 1.293 100 H CB -0.509 29.260 29.762 0.011 0.000 1.533 100 H HN 0.094 nan 8.280 nan 0.000 0.528 101 F N 2.392 122.358 119.950 0.027 0.000 2.557 101 F HA 0.002 4.568 4.527 0.064 0.000 0.384 101 F C 0.651 176.414 175.800 -0.062 0.000 1.057 101 F CA -0.459 57.527 58.000 -0.023 0.000 1.169 101 F CB -0.042 38.943 39.000 -0.024 0.000 1.070 101 F HN 0.640 nan 8.300 nan 0.000 0.554 102 C N 4.812 123.742 119.300 -0.618 0.000 3.727 102 C HA -0.183 4.314 4.460 0.062 0.000 0.293 102 C C 1.951 176.745 174.990 -0.328 0.000 1.339 102 C CA 0.602 59.272 59.018 -0.580 0.000 2.150 102 C CB -2.433 24.857 27.740 -0.750 0.000 1.383 102 C HN 1.163 nan 8.230 nan 0.000 0.614 103 G N -0.118 108.539 108.800 -0.238 0.000 2.598 103 G HA2 0.179 4.177 3.960 0.062 0.000 0.215 103 G HA3 0.179 4.177 3.960 0.062 0.000 0.215 103 G C 1.435 176.202 174.900 -0.222 0.000 1.131 103 G CA 0.816 45.819 45.100 -0.162 0.000 0.785 103 G HN 1.061 nan 8.290 nan 0.000 0.539 104 A N 0.131 122.771 122.820 -0.301 0.000 2.014 104 A HA 0.191 4.549 4.320 0.062 0.000 0.218 104 A C 2.508 179.895 177.584 -0.328 0.000 1.163 104 A CA 1.286 53.101 52.037 -0.370 0.000 0.652 104 A CB -0.293 18.425 19.000 -0.470 0.000 0.808 104 A HN 0.198 nan 8.150 nan 0.000 0.449 105 V N 1.276 121.026 119.914 -0.273 0.000 2.233 105 V HA -0.166 3.991 4.120 0.062 0.000 0.247 105 V C -0.086 175.955 176.094 -0.088 0.000 1.050 105 V CA 2.556 64.745 62.300 -0.184 0.000 1.010 105 V CB -1.451 30.267 31.823 -0.174 0.000 0.637 105 V HN 0.441 nan 8.190 nan 0.000 0.444 106 P HA -0.139 nan 4.420 nan 0.000 0.218 106 P C 1.539 178.828 177.300 -0.017 0.000 1.149 106 P CA 2.111 65.200 63.100 -0.019 0.000 0.817 106 P CB -0.073 31.620 31.700 -0.012 0.000 0.785 107 A N -0.098 122.676 122.820 -0.076 0.000 1.930 107 A HA -0.111 4.246 4.320 0.062 0.000 0.217 107 A C 2.340 179.926 177.584 0.003 0.000 1.175 107 A CA 1.144 53.140 52.037 -0.069 0.000 0.627 107 A CB -1.435 17.455 19.000 -0.183 0.000 0.815 107 A HN 0.112 nan 8.150 nan 0.000 0.443 108 I N -0.499 120.041 120.570 -0.051 0.000 2.252 108 I HA -0.233 3.974 4.170 0.062 0.000 0.245 108 I C 2.432 178.684 176.117 0.224 0.000 1.102 108 I CA 1.443 62.806 61.300 0.103 0.000 1.385 108 I CB -0.484 37.554 38.000 0.063 0.000 1.064 108 I HN 0.403 nan 8.210 nan 0.000 0.414 109 E N 0.716 121.014 120.200 0.163 0.000 2.118 109 E HA -0.261 4.127 4.350 0.062 0.000 0.195 109 E C 2.061 178.754 176.600 0.154 0.000 0.992 109 E CA 1.341 57.846 56.400 0.176 0.000 0.804 109 E CB -0.066 29.711 29.700 0.127 0.000 0.741 109 E HN 0.518 nan 8.360 nan 0.000 0.458 110 E N 0.155 120.427 120.200 0.119 0.000 2.107 110 E HA -0.148 4.240 4.350 0.062 0.000 0.191 110 E C 2.126 178.788 176.600 0.103 0.000 0.982 110 E CA 0.459 56.916 56.400 0.096 0.000 0.809 110 E CB 0.070 29.810 29.700 0.067 0.000 0.756 110 E HN -0.049 nan 8.360 nan 0.000 0.459 111 R N 1.123 121.699 120.500 0.127 0.000 2.081 111 R HA -0.094 4.283 4.340 0.062 0.000 0.235 111 R C 1.997 178.389 176.300 0.153 0.000 1.131 111 R CA 1.594 57.734 56.100 0.067 0.000 0.960 111 R CB -0.540 29.698 30.300 -0.103 0.000 0.856 111 R HN 0.136 nan 8.270 nan 0.000 0.436 112 A N 0.678 123.654 122.820 0.261 0.000 1.902 112 A HA -0.177 4.180 4.320 0.062 0.000 0.217 112 A C 1.956 179.646 177.584 0.178 0.000 1.181 112 A CA 1.789 54.002 52.037 0.293 0.000 0.623 112 A CB -0.412 18.808 19.000 0.368 0.000 0.818 112 A HN 0.389 nan 8.150 nan 0.000 0.443 113 K N -0.268 120.218 120.400 0.143 0.000 2.057 113 K HA -0.142 4.215 4.320 0.062 0.000 0.206 113 K C 1.817 178.463 176.600 0.076 0.000 1.050 113 K CA 1.543 57.890 56.287 0.100 0.000 0.935 113 K CB -0.219 32.333 32.500 0.087 0.000 0.715 113 K HN 0.610 nan 8.250 nan 0.000 0.439 114 E N 0.673 120.915 120.200 0.070 0.000 2.265 114 E HA -0.138 4.249 4.350 0.062 0.000 0.196 114 E C 1.333 177.959 176.600 0.044 0.000 0.996 114 E CA 0.715 57.143 56.400 0.046 0.000 0.832 114 E CB 0.015 29.733 29.700 0.029 0.000 0.756 114 E HN 0.258 nan 8.360 nan 0.000 0.491 115 L N -0.807 120.455 121.223 0.065 0.000 2.667 115 L HA 0.251 4.628 4.340 0.062 0.000 0.232 115 L C 1.060 177.961 176.870 0.053 0.000 1.138 115 L CA 0.130 55.004 54.840 0.056 0.000 0.921 115 L CB 0.641 42.747 42.059 0.078 0.000 1.180 115 L HN 0.246 nan 8.230 nan 0.000 0.487 116 G N 0.081 108.915 108.800 0.057 0.000 2.134 116 G HA2 -0.198 3.799 3.960 0.062 0.000 0.209 116 G HA3 -0.198 3.799 3.960 0.062 0.000 0.209 116 G C 0.303 175.238 174.900 0.059 0.000 0.993 116 G CA -0.064 45.065 45.100 0.049 0.000 0.669 116 G HN 0.430 nan 8.290 nan 0.000 0.519 117 A N -0.355 122.514 122.820 0.081 0.000 2.287 117 A HA 0.800 5.158 4.320 0.062 0.000 0.273 117 A C 0.539 178.173 177.584 0.082 0.000 1.091 117 A CA 0.780 52.872 52.037 0.091 0.000 0.817 117 A CB 0.694 19.777 19.000 0.138 0.000 1.069 117 A HN 0.743 nan 8.150 nan 0.000 0.492 118 T N 2.483 117.082 114.554 0.074 0.000 2.770 118 T HA 0.382 4.769 4.350 0.062 0.000 0.283 118 T C -0.051 174.694 174.700 0.075 0.000 0.988 118 T CA -0.224 61.915 62.100 0.065 0.000 0.957 118 T CB 0.429 69.324 68.868 0.045 0.000 0.930 118 T HN 0.380 nan 8.240 nan 0.000 0.443 119 I N 4.915 125.535 120.570 0.084 0.000 2.483 119 I HA 0.118 4.325 4.170 0.062 0.000 0.291 119 I C 1.600 177.758 176.117 0.069 0.000 1.112 119 I CA -0.052 61.306 61.300 0.097 0.000 1.350 119 I CB -0.160 37.906 38.000 0.110 0.000 1.419 119 I HN 0.758 nan 8.210 nan 0.000 0.523 120 I N 4.735 125.338 120.570 0.055 0.000 2.202 120 I HA -0.138 4.069 4.170 0.062 0.000 0.242 120 I C 1.096 177.213 176.117 -0.000 0.000 1.091 120 I CA 1.018 62.323 61.300 0.007 0.000 1.368 120 I CB 0.262 38.239 38.000 -0.039 0.000 1.058 120 I HN 0.694 nan 8.210 nan 0.000 0.410 121 A N 0.208 123.047 122.820 0.033 0.000 2.549 121 A HA 0.414 4.771 4.320 0.062 0.000 0.297 121 A C -0.566 177.134 177.584 0.194 0.000 1.061 121 A CA -0.643 51.427 52.037 0.055 0.000 0.690 121 A CB 0.914 19.855 19.000 -0.099 0.000 1.287 121 A HN 0.138 nan 8.150 nan 0.000 0.402 122 E N 0.751 121.060 120.200 0.181 0.000 2.442 122 E HA 0.271 4.659 4.350 0.062 0.000 0.262 122 E C 0.864 177.629 176.600 0.275 0.000 1.004 122 E CA 0.508 57.020 56.400 0.187 0.000 0.928 122 E CB 0.556 30.337 29.700 0.134 0.000 0.937 122 E HN 0.814 nan 8.360 nan 0.000 0.446 123 G N 2.095 111.003 108.800 0.180 0.000 2.353 123 G HA2 0.113 4.110 3.960 0.062 0.000 0.239 123 G HA3 0.113 4.110 3.960 0.062 0.000 0.239 123 G C -0.391 174.481 174.900 -0.047 0.000 1.295 123 G CA -0.481 44.674 45.100 0.091 0.000 0.884 123 G HN 0.299 nan 8.290 nan 0.000 0.537 124 L N 1.649 122.647 121.223 -0.374 0.000 2.313 124 L HA 0.440 4.817 4.340 0.062 0.000 0.282 124 L C 0.139 176.864 176.870 -0.242 0.000 1.092 124 L CA -0.066 54.527 54.840 -0.411 0.000 0.831 124 L CB 0.380 41.898 42.059 -0.901 0.000 1.159 124 L HN 0.442 nan 8.230 nan 0.000 0.442 125 K N 7.990 128.314 120.400 -0.128 0.000 2.502 125 K HA 0.611 4.968 4.320 0.062 0.000 0.254 125 K C -0.809 175.786 176.600 -0.008 0.000 0.947 125 K CA -0.430 55.755 56.287 -0.169 0.000 0.834 125 K CB 1.588 34.031 32.500 -0.096 0.000 1.112 125 K HN 0.792 nan 8.250 nan 0.000 0.427 126 M N -0.530 119.019 119.600 -0.085 0.000 2.843 126 M HA 0.520 5.037 4.480 0.062 0.000 0.273 126 M C -1.311 175.047 176.300 0.095 0.000 1.286 126 M CA -1.066 54.295 55.300 0.100 0.000 0.807 126 M CB 1.896 34.518 32.600 0.036 0.000 1.684 126 M HN 0.178 nan 8.290 nan 0.000 0.458 127 E N 0.236 120.519 120.200 0.138 0.000 2.207 127 E HA 0.674 5.061 4.350 0.062 0.000 0.270 127 E C 0.013 176.633 176.600 0.033 0.000 0.927 127 E CA -0.222 56.237 56.400 0.098 0.000 0.799 127 E CB 2.027 31.807 29.700 0.133 0.000 1.172 127 E HN 1.012 nan 8.360 nan 0.000 0.404 128 G N 2.719 111.526 108.800 0.011 0.000 2.598 128 G HA2 -0.267 3.730 3.960 0.062 0.000 0.244 128 G HA3 -0.267 3.730 3.960 0.062 0.000 0.244 128 G C -0.438 174.457 174.900 -0.010 0.000 1.302 128 G CA 0.208 45.310 45.100 0.003 0.000 0.903 128 G HN 0.691 nan 8.290 nan 0.000 0.575 129 D N -0.551 119.845 120.400 -0.007 0.000 2.539 129 D HA 0.708 5.385 4.640 0.062 0.000 0.276 129 D C 1.653 177.941 176.300 -0.020 0.000 1.206 129 D CA 0.620 54.609 54.000 -0.017 0.000 1.081 129 D CB 0.218 41.010 40.800 -0.014 0.000 1.142 129 D HN 1.130 nan 8.370 nan 0.000 0.595 130 A N -0.312 122.490 122.820 -0.030 0.000 1.902 130 A HA -0.137 4.220 4.320 0.062 0.000 0.217 130 A C 2.031 179.604 177.584 -0.019 0.000 1.181 130 A CA 1.690 53.708 52.037 -0.032 0.000 0.623 130 A CB -1.168 17.804 19.000 -0.046 0.000 0.818 130 A HN 0.448 nan 8.150 nan 0.000 0.443 131 S N 0.225 115.916 115.700 -0.014 0.000 2.500 131 S HA -0.109 4.399 4.470 0.062 0.000 0.239 131 S C 1.648 176.246 174.600 -0.003 0.000 0.989 131 S CA 0.841 59.036 58.200 -0.008 0.000 0.951 131 S CB -0.449 62.747 63.200 -0.006 0.000 0.759 131 S HN 0.742 nan 8.310 nan 0.000 0.523 132 N N 1.029 119.727 118.700 -0.002 0.000 2.422 132 N HA -0.058 4.719 4.740 0.062 0.000 0.181 132 N C -0.516 174.997 175.510 0.006 0.000 1.080 132 N CA 0.696 53.748 53.050 0.003 0.000 0.893 132 N CB 0.367 38.858 38.487 0.006 0.000 0.973 132 N HN 0.143 nan 8.380 nan 0.000 0.456 133 D N -0.566 119.836 120.400 0.004 0.000 3.595 133 D HA 0.138 4.815 4.640 0.062 0.000 0.253 133 D C -2.061 174.242 176.300 0.005 0.000 1.395 133 D CA -0.806 53.198 54.000 0.008 0.000 0.820 133 D CB 0.678 41.487 40.800 0.016 0.000 1.431 133 D HN 0.048 nan 8.370 nan 0.000 0.690 134 P HA -0.148 nan 4.420 nan 0.000 0.218 134 P C 1.130 178.435 177.300 0.010 0.000 1.148 134 P CA 1.022 64.123 63.100 0.002 0.000 0.822 134 P CB 0.555 32.255 31.700 0.001 0.000 0.784 135 E N 0.816 121.025 120.200 0.014 0.000 2.031 135 E HA -0.138 4.249 4.350 0.062 0.000 0.193 135 E C 2.265 178.885 176.600 0.033 0.000 0.994 135 E CA 1.475 57.888 56.400 0.021 0.000 0.800 135 E CB -1.413 28.299 29.700 0.020 0.000 0.752 135 E HN 0.205 nan 8.360 nan 0.000 0.447 136 A N 1.658 124.498 122.820 0.032 0.000 1.940 136 A HA -0.144 4.213 4.320 0.062 0.000 0.219 136 A C 2.654 180.273 177.584 0.058 0.000 1.176 136 A CA 1.771 53.835 52.037 0.044 0.000 0.631 136 A CB -0.730 18.289 19.000 0.031 0.000 0.814 136 A HN 0.145 nan 8.150 nan 0.000 0.446 137 V N -0.485 119.449 119.914 0.033 0.000 2.323 137 V HA -0.161 3.997 4.120 0.062 0.000 0.244 137 V C 3.003 179.144 176.094 0.078 0.000 1.041 137 V CA 1.785 64.106 62.300 0.035 0.000 1.025 137 V CB -1.256 30.558 31.823 -0.014 0.000 0.656 137 V HN 0.591 nan 8.190 nan 0.000 0.451 138 A N -0.465 122.382 122.820 0.046 0.000 1.930 138 A HA -0.197 4.161 4.320 0.062 0.000 0.217 138 A C 2.548 180.159 177.584 0.045 0.000 1.175 138 A CA 2.074 54.131 52.037 0.034 0.000 0.627 138 A CB -0.643 18.369 19.000 0.019 0.000 0.815 138 A HN 0.481 nan 8.150 nan 0.000 0.443 139 S N -1.502 114.238 115.700 0.068 0.000 2.371 139 S HA -0.129 4.379 4.470 0.062 0.000 0.224 139 S C 1.769 176.426 174.600 0.096 0.000 1.029 139 S CA 1.362 59.603 58.200 0.068 0.000 0.978 139 S CB -0.535 62.708 63.200 0.072 0.000 0.833 139 S HN 0.552 nan 8.310 nan 0.000 0.466 140 F N 2.590 122.531 119.950 -0.015 0.000 2.126 140 F HA -0.016 4.545 4.527 0.057 0.000 0.299 140 F C 2.282 178.062 175.800 -0.033 0.000 1.096 140 F CA 1.283 59.273 58.000 -0.017 0.000 1.255 140 F CB -0.909 38.075 39.000 -0.026 0.000 0.997 140 F HN 0.287 nan 8.300 nan 0.000 0.479 141 A N -0.333 122.458 122.820 -0.048 0.000 1.929 141 A HA -0.136 4.221 4.320 0.062 0.000 0.216 141 A C 2.191 179.689 177.584 -0.144 0.000 1.176 141 A CA 1.496 53.445 52.037 -0.146 0.000 0.628 141 A CB -0.776 18.198 19.000 -0.044 0.000 0.816 141 A HN 0.514 nan 8.150 nan 0.000 0.444 142 E N -0.006 120.146 120.200 -0.080 0.000 2.038 142 E HA -0.218 4.169 4.350 0.062 0.000 0.195 142 E C 1.523 178.067 176.600 -0.092 0.000 1.000 142 E CA 1.414 57.778 56.400 -0.060 0.000 0.803 142 E CB -0.206 29.480 29.700 -0.023 0.000 0.750 142 E HN 0.547 nan 8.360 nan 0.000 0.448 143 D N 0.074 120.403 120.400 -0.119 0.000 2.104 143 D HA -0.151 4.526 4.640 0.062 0.000 0.194 143 D C 2.051 178.234 176.300 -0.194 0.000 0.994 143 D CA 0.868 54.788 54.000 -0.132 0.000 0.830 143 D CB -0.401 40.328 40.800 -0.120 0.000 0.959 143 D HN 0.021 nan 8.370 nan 0.000 0.452 144 V N 0.875 120.591 119.914 -0.330 0.000 2.237 144 V HA -0.219 3.939 4.120 0.062 0.000 0.245 144 V C 2.682 178.650 176.094 -0.211 0.000 1.046 144 V CA 1.192 63.299 62.300 -0.321 0.000 1.007 144 V CB -0.624 30.929 31.823 -0.449 0.000 0.638 144 V HN 0.214 nan 8.190 nan 0.000 0.445 145 L N -0.174 120.939 121.223 -0.182 0.000 2.021 145 L HA -0.254 4.123 4.340 0.062 0.000 0.215 145 L C 2.704 179.536 176.870 -0.063 0.000 1.074 145 L CA 1.603 56.373 54.840 -0.116 0.000 0.760 145 L CB -0.678 41.359 42.059 -0.037 0.000 0.889 145 L HN 0.303 nan 8.230 nan 0.000 0.433 146 K N -0.331 120.034 120.400 -0.058 0.000 2.209 146 K HA -0.125 4.232 4.320 0.062 0.000 0.204 146 K C 1.885 178.466 176.600 -0.031 0.000 1.048 146 K CA 0.971 57.240 56.287 -0.030 0.000 0.940 146 K CB -0.288 32.195 32.500 -0.029 0.000 0.729 146 K HN 0.390 nan 8.250 nan 0.000 0.451 147 Q N 0.137 119.902 119.800 -0.057 0.000 2.360 147 Q HA 0.189 4.566 4.340 0.062 0.000 0.202 147 Q C 0.981 176.953 176.000 -0.046 0.000 0.915 147 Q CA 0.075 55.850 55.803 -0.047 0.000 0.943 147 Q CB 0.178 28.883 28.738 -0.055 0.000 1.064 147 Q HN 0.284 nan 8.270 nan 0.000 0.511 148 L N 0.000 121.188 121.223 -0.059 0.000 2.949 148 L HA 0.000 4.377 4.340 0.062 0.000 0.249 148 L CA 0.000 54.806 54.840 -0.056 0.000 0.813 148 L CB 0.000 41.956 42.059 -0.172 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502