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 2c41_1_A DATA FIRST_RESID 4 DATA SEQUENCE TTTLKEQVLT TLKREQANAV VMYLNYKKYH WLTYGPLFRD LHLLFEEQGS DATA SEQUENCE EVFAMIDELA ERSLMLDGQP VADPADYLKV ATVTPSSGQL TVKQMIEEAI DATA SEQUENCE ANHELIITEM HQDAEIATEA GDIGTADLYT RLVQTHQKHR WFLKEFLAKG DATA SEQUENCE DGLVS 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.701 174.700 0.002 0.000 1.109 4 T CA 0.000 62.101 62.100 0.002 0.000 1.349 4 T CB 0.000 68.869 68.868 0.002 0.000 0.612 5 T N 2.644 117.200 114.554 0.003 0.000 2.895 5 T HA 0.653 5.003 4.350 -0.000 0.000 0.283 5 T C 0.399 175.102 174.700 0.005 0.000 1.014 5 T CA 0.008 62.110 62.100 0.004 0.000 1.037 5 T CB 1.543 70.414 68.868 0.005 0.000 1.006 5 T HN 0.673 nan 8.240 nan 0.000 0.468 6 T N 0.821 115.378 114.554 0.005 0.000 2.802 6 T HA 0.200 4.550 4.350 -0.000 0.000 0.305 6 T C 1.577 176.282 174.700 0.008 0.000 1.053 6 T CA -0.365 61.738 62.100 0.005 0.000 1.058 6 T CB 0.066 68.937 68.868 0.004 0.000 0.988 6 T HN 0.685 nan 8.240 nan 0.000 0.539 7 L N -0.642 120.587 121.223 0.008 0.000 2.217 7 L HA 0.257 4.597 4.340 -0.000 0.000 0.211 7 L C 2.450 179.329 176.870 0.014 0.000 1.107 7 L CA 1.039 55.886 54.840 0.012 0.000 0.783 7 L CB -1.188 40.879 42.059 0.012 0.000 0.919 7 L HN 0.657 nan 8.230 nan 0.000 0.442 8 K N 1.115 121.521 120.400 0.010 0.000 2.020 8 K HA -0.238 4.082 4.320 -0.000 0.000 0.212 8 K C 2.048 178.655 176.600 0.012 0.000 1.050 8 K CA 2.119 58.412 56.287 0.009 0.000 0.929 8 K CB -0.285 32.217 32.500 0.004 0.000 0.714 8 K HN 0.542 nan 8.250 nan 0.000 0.443 9 E N -0.114 120.092 120.200 0.011 0.000 2.077 9 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 9 E C 2.244 178.854 176.600 0.017 0.000 0.989 9 E CA 1.601 58.008 56.400 0.011 0.000 0.800 9 E CB -0.032 29.672 29.700 0.007 0.000 0.746 9 E HN 0.432 nan 8.360 nan 0.000 0.452 10 Q N 0.165 119.976 119.800 0.019 0.000 2.050 10 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 10 Q C 2.408 178.431 176.000 0.038 0.000 0.980 10 Q CA 1.432 57.249 55.803 0.024 0.000 0.840 10 Q CB -0.110 28.640 28.738 0.021 0.000 0.898 10 Q HN 0.165 nan 8.270 nan 0.000 0.424 11 V N 1.374 121.315 119.914 0.045 0.000 2.295 11 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 11 V C 2.240 178.377 176.094 0.072 0.000 1.049 11 V CA 1.547 63.890 62.300 0.071 0.000 1.024 11 V CB -0.536 31.321 31.823 0.056 0.000 0.648 11 V HN 0.330 nan 8.190 nan 0.000 0.447 12 L N -0.365 120.884 121.223 0.043 0.000 2.083 12 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 12 L C 2.637 179.532 176.870 0.042 0.000 1.083 12 L CA 1.908 56.770 54.840 0.035 0.000 0.752 12 L CB -0.914 41.156 42.059 0.018 0.000 0.899 12 L HN 0.364 nan 8.230 nan 0.000 0.433 13 T N -1.140 113.437 114.554 0.037 0.000 2.720 13 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 13 T C 1.947 176.676 174.700 0.048 0.000 1.037 13 T CA 2.014 64.134 62.100 0.033 0.000 1.144 13 T CB -0.405 68.476 68.868 0.022 0.000 0.864 13 T HN 0.605 nan 8.240 nan 0.000 0.444 14 T N 1.216 115.811 114.554 0.068 0.000 2.746 14 T HA -0.000 4.350 4.350 -0.000 0.000 0.267 14 T C 2.040 176.832 174.700 0.153 0.000 1.039 14 T CA 0.897 63.047 62.100 0.083 0.000 1.142 14 T CB -0.745 68.177 68.868 0.089 0.000 0.866 14 T HN 0.291 nan 8.240 nan 0.000 0.444 15 L N 0.415 121.747 121.223 0.181 0.000 2.083 15 L HA -0.013 4.327 4.340 -0.000 0.000 0.209 15 L C 3.110 180.048 176.870 0.114 0.000 1.083 15 L CA 1.467 56.410 54.840 0.172 0.000 0.752 15 L CB -0.437 41.673 42.059 0.085 0.000 0.899 15 L HN 0.250 nan 8.230 nan 0.000 0.433 16 K N -0.227 120.220 120.400 0.078 0.000 2.026 16 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 16 K C 2.263 178.909 176.600 0.076 0.000 1.048 16 K CA 1.474 57.798 56.287 0.062 0.000 0.929 16 K CB -0.196 32.322 32.500 0.030 0.000 0.713 16 K HN 0.192 nan 8.250 nan 0.000 0.439 17 R N 1.274 121.813 120.500 0.065 0.000 2.073 17 R HA -0.138 4.202 4.340 -0.000 0.000 0.234 17 R C 1.963 178.304 176.300 0.068 0.000 1.134 17 R CA 1.451 57.584 56.100 0.055 0.000 0.952 17 R CB 0.071 30.387 30.300 0.027 0.000 0.850 17 R HN 0.142 nan 8.270 nan 0.000 0.433 18 E N 0.512 120.764 120.200 0.087 0.000 2.077 18 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 18 E C 1.910 178.582 176.600 0.120 0.000 0.989 18 E CA 1.153 57.618 56.400 0.108 0.000 0.800 18 E CB -0.188 29.642 29.700 0.217 0.000 0.746 18 E HN 0.531 nan 8.360 nan 0.000 0.452 19 Q N 0.600 120.475 119.800 0.125 0.000 2.050 19 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 19 Q C 2.116 178.199 176.000 0.139 0.000 0.980 19 Q CA 1.571 57.444 55.803 0.116 0.000 0.840 19 Q CB -0.093 28.718 28.738 0.121 0.000 0.898 19 Q HN 0.185 nan 8.270 nan 0.000 0.424 20 A N 1.056 123.992 122.820 0.194 0.000 1.902 20 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 20 A C 1.722 179.376 177.584 0.118 0.000 1.181 20 A CA 1.736 53.928 52.037 0.259 0.000 0.623 20 A CB -0.875 18.279 19.000 0.257 0.000 0.818 20 A HN 0.624 nan 8.150 nan 0.000 0.443 21 N N 0.003 118.755 118.700 0.086 0.000 2.104 21 N HA -0.119 4.621 4.740 -0.000 0.000 0.190 21 N C 1.979 177.528 175.510 0.064 0.000 1.024 21 N CA 1.000 54.081 53.050 0.053 0.000 0.853 21 N CB -0.248 38.257 38.487 0.031 0.000 1.008 21 N HN 0.516 nan 8.380 nan 0.000 0.424 22 A N 0.837 123.707 122.820 0.083 0.000 1.902 22 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 22 A C 2.417 180.040 177.584 0.064 0.000 1.181 22 A CA 1.192 53.290 52.037 0.100 0.000 0.623 22 A CB -0.755 18.288 19.000 0.072 0.000 0.818 22 A HN 0.097 nan 8.150 nan 0.000 0.443 23 V N -0.399 119.495 119.914 -0.033 0.000 2.261 23 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 23 V C 2.580 178.660 176.094 -0.023 0.000 1.047 23 V CA 2.036 64.266 62.300 -0.117 0.000 1.015 23 V CB -0.856 30.654 31.823 -0.522 0.000 0.642 23 V HN 0.371 nan 8.190 nan 0.000 0.446 24 V N -0.743 119.151 119.914 -0.034 0.000 2.343 24 V HA -0.320 3.800 4.120 -0.000 0.000 0.247 24 V C 2.359 178.421 176.094 -0.054 0.000 1.051 24 V CA 2.442 64.722 62.300 -0.035 0.000 1.036 24 V CB -0.650 31.164 31.823 -0.014 0.000 0.654 24 V HN 0.517 nan 8.190 nan 0.000 0.451 25 M N -0.628 118.969 119.600 -0.005 0.000 2.117 25 M HA -0.182 4.298 4.480 -0.000 0.000 0.262 25 M C 2.049 178.376 176.300 0.045 0.000 1.065 25 M CA 1.885 57.174 55.300 -0.019 0.000 1.114 25 M CB -0.781 31.866 32.600 0.078 0.000 1.361 25 M HN 0.477 nan 8.290 nan 0.000 0.408 26 Y N 0.155 120.472 120.300 0.029 0.000 2.145 26 Y HA -0.205 4.345 4.550 -0.000 0.000 0.286 26 Y C 1.726 177.579 175.900 -0.078 0.000 1.145 26 Y CA 2.030 60.160 58.100 0.051 0.000 1.148 26 Y CB -0.574 37.935 38.460 0.082 0.000 0.981 26 Y HN 0.244 nan 8.280 nan 0.000 0.507 27 L N 0.208 121.260 121.223 -0.286 0.000 2.083 27 L HA -0.246 4.094 4.340 -0.000 0.000 0.209 27 L C 2.167 178.734 176.870 -0.505 0.000 1.083 27 L CA 1.730 56.324 54.840 -0.410 0.000 0.752 27 L CB -0.756 41.209 42.059 -0.157 0.000 0.899 27 L HN 0.351 nan 8.230 nan 0.000 0.433 28 N N -0.839 117.571 118.700 -0.484 0.000 2.069 28 N HA -0.248 4.492 4.740 -0.000 0.000 0.191 28 N C 1.904 176.643 175.510 -1.285 0.000 1.031 28 N CA 1.299 53.869 53.050 -0.799 0.000 0.852 28 N CB -0.183 37.906 38.487 -0.664 0.000 1.018 28 N HN 0.187 nan 8.380 nan 0.000 0.423 29 Y N 1.626 121.416 120.300 -0.851 0.000 2.207 29 Y HA -0.126 4.424 4.550 -0.000 0.000 0.287 29 Y C 2.228 177.661 175.900 -0.779 0.000 1.156 29 Y CA 1.078 58.764 58.100 -0.691 0.000 1.182 29 Y CB -0.001 38.258 38.460 -0.335 0.000 0.979 29 Y HN -0.066 nan 8.280 nan 0.000 0.521 30 K N 0.426 120.328 120.400 -0.830 0.000 2.057 30 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 30 K C 2.073 177.963 176.600 -1.183 0.000 1.049 30 K CA 1.346 56.892 56.287 -1.235 0.000 0.931 30 K CB -0.536 31.036 32.500 -1.546 0.000 0.714 30 K HN 0.320 nan 8.250 nan 0.000 0.440 31 K N 0.207 120.150 120.400 -0.762 0.000 2.020 31 K HA -0.205 4.115 4.320 -0.000 0.000 0.212 31 K C 2.109 178.587 176.600 -0.203 0.000 1.050 31 K CA 1.651 57.743 56.287 -0.325 0.000 0.929 31 K CB -0.214 32.090 32.500 -0.326 0.000 0.714 31 K HN -0.001 nan 8.250 nan 0.000 0.443 32 Y N 0.014 120.063 120.300 -0.419 0.000 2.145 32 Y HA -0.185 4.365 4.550 -0.000 0.000 0.286 32 Y C 2.524 178.224 175.900 -0.334 0.000 1.145 32 Y CA 1.574 59.270 58.100 -0.673 0.000 1.148 32 Y CB -1.512 35.971 38.460 -1.629 0.000 0.981 32 Y HN 0.393 nan 8.280 nan 0.000 0.507 33 H N -0.762 118.203 119.070 -0.176 0.000 2.321 33 H HA -0.235 4.321 4.556 -0.000 0.000 0.295 33 H C 1.713 177.192 175.328 0.252 0.000 1.102 33 H CA 2.547 58.589 56.048 -0.010 0.000 1.266 33 H CB -0.418 29.113 29.762 -0.386 0.000 1.363 33 H HN 0.222 nan 8.280 nan 0.000 0.492 34 W N -0.092 121.296 121.300 0.146 0.000 2.453 34 W HA 0.063 4.723 4.660 -0.000 0.000 0.289 34 W C 1.841 178.472 176.519 0.187 0.000 1.215 34 W CA 0.489 57.912 57.345 0.130 0.000 1.297 34 W CB -0.531 28.986 29.460 0.095 0.000 1.113 34 W HN 0.257 nan 8.180 nan 0.000 0.551 35 L N -0.312 121.146 121.223 0.393 0.000 2.640 35 L HA 0.138 4.478 4.340 -0.000 0.000 0.230 35 L C 1.173 178.299 176.870 0.428 0.000 1.123 35 L CA 0.134 55.178 54.840 0.339 0.000 0.900 35 L CB -0.547 41.666 42.059 0.256 0.000 1.146 35 L HN -0.315 nan 8.230 nan 0.000 0.484 36 T N 0.494 115.306 114.554 0.431 0.000 2.900 36 T HA 0.186 4.536 4.350 -0.000 0.000 0.307 36 T C -0.624 174.449 174.700 0.622 0.000 1.065 36 T CA 0.229 62.592 62.100 0.438 0.000 1.105 36 T CB 0.353 69.471 68.868 0.417 0.000 0.979 36 T HN 0.280 nan 8.240 nan 0.000 0.544 37 Y N -0.418 120.090 120.300 0.346 0.000 2.689 37 Y HA 0.643 5.193 4.550 -0.000 0.000 0.333 37 Y C -0.088 175.935 175.900 0.205 0.000 1.208 37 Y CA -0.610 57.648 58.100 0.264 0.000 1.055 37 Y CB 0.572 39.103 38.460 0.119 0.000 1.304 37 Y HN 1.126 nan 8.280 nan 0.000 0.455 38 G N 0.345 109.296 108.800 0.252 0.000 2.631 38 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.504 38 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.504 38 G C -2.586 172.389 174.900 0.125 0.000 1.306 38 G CA -0.530 44.651 45.100 0.135 0.000 0.897 38 G HN 0.662 nan 8.290 nan 0.000 0.520 39 P HA 0.100 nan 4.420 nan 0.000 0.231 39 P C 1.491 178.847 177.300 0.093 0.000 1.158 39 P CA 0.805 63.954 63.100 0.082 0.000 0.763 39 P CB -0.018 31.714 31.700 0.055 0.000 0.805 40 L N -3.007 118.270 121.223 0.091 0.000 2.653 40 L HA 0.186 4.526 4.340 -0.000 0.000 0.231 40 L C 1.746 178.673 176.870 0.094 0.000 1.153 40 L CA -0.258 54.632 54.840 0.082 0.000 0.933 40 L CB -0.628 41.470 42.059 0.065 0.000 1.175 40 L HN -0.097 nan 8.230 nan 0.000 0.473 41 F N 1.752 121.712 119.950 0.016 0.000 2.043 41 F HA -0.292 4.235 4.527 -0.000 0.000 0.297 41 F C 2.780 178.612 175.800 0.052 0.000 1.121 41 F CA 1.994 60.011 58.000 0.029 0.000 1.199 41 F CB -0.103 38.905 39.000 0.013 0.000 0.968 41 F HN 0.007 nan 8.300 nan 0.000 0.478 42 R N 0.132 120.663 120.500 0.051 0.000 2.083 42 R HA -0.219 4.121 4.340 -0.000 0.000 0.237 42 R C 2.122 178.372 176.300 -0.083 0.000 1.137 42 R CA 2.170 58.245 56.100 -0.042 0.000 0.951 42 R CB -0.881 29.477 30.300 0.098 0.000 0.851 42 R HN 0.367 nan 8.270 nan 0.000 0.434 43 D N 0.170 120.548 120.400 -0.037 0.000 2.104 43 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 43 D C 2.007 178.223 176.300 -0.140 0.000 0.994 43 D CA 1.370 55.350 54.000 -0.032 0.000 0.830 43 D CB -0.060 40.765 40.800 0.041 0.000 0.959 43 D HN 0.269 nan 8.370 nan 0.000 0.452 44 L N -0.953 120.131 121.223 -0.231 0.000 2.072 44 L HA -0.107 4.233 4.340 -0.000 0.000 0.205 44 L C 2.392 179.014 176.870 -0.413 0.000 1.079 44 L CA 0.913 55.452 54.840 -0.502 0.000 0.752 44 L CB -0.490 41.308 42.059 -0.435 0.000 0.906 44 L HN 0.195 nan 8.230 nan 0.000 0.436 45 H N 0.453 119.268 119.070 -0.425 0.000 2.319 45 H HA -0.209 4.347 4.556 -0.000 0.000 0.297 45 H C 2.132 177.441 175.328 -0.033 0.000 1.097 45 H CA 1.971 57.815 56.048 -0.340 0.000 1.285 45 H CB -0.065 29.150 29.762 -0.911 0.000 1.368 45 H HN 0.148 nan 8.280 nan 0.000 0.495 46 L N -0.858 120.302 121.223 -0.105 0.000 2.027 46 L HA -0.129 4.211 4.340 -0.000 0.000 0.206 46 L C 2.520 179.282 176.870 -0.181 0.000 1.074 46 L CA 0.982 55.754 54.840 -0.113 0.000 0.745 46 L CB -0.486 41.537 42.059 -0.060 0.000 0.898 46 L HN 0.292 nan 8.230 nan 0.000 0.433 47 L N -0.236 120.831 121.223 -0.261 0.000 1.990 47 L HA -0.263 4.077 4.340 -0.000 0.000 0.213 47 L C 2.344 179.008 176.870 -0.343 0.000 1.072 47 L CA 2.022 56.656 54.840 -0.343 0.000 0.755 47 L CB -0.581 41.146 42.059 -0.552 0.000 0.889 47 L HN 0.044 nan 8.230 nan 0.000 0.432 48 F N -0.594 119.270 119.950 -0.142 0.000 2.186 48 F HA -0.196 4.331 4.527 -0.000 0.000 0.299 48 F C 2.547 178.136 175.800 -0.352 0.000 1.090 48 F CA 0.972 58.913 58.000 -0.099 0.000 1.307 48 F CB -0.278 38.792 39.000 0.116 0.000 1.019 48 F HN 0.204 nan 8.300 nan 0.000 0.489 49 E N 0.888 120.946 120.200 -0.238 0.000 2.072 49 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 49 E C 1.832 178.210 176.600 -0.370 0.000 0.985 49 E CA 1.515 57.617 56.400 -0.497 0.000 0.801 49 E CB -0.118 29.210 29.700 -0.620 0.000 0.750 49 E HN 0.400 nan 8.360 nan 0.000 0.452 50 E N -0.028 119.982 120.200 -0.316 0.000 2.031 50 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 50 E C 2.294 178.669 176.600 -0.374 0.000 0.994 50 E CA 1.378 57.608 56.400 -0.282 0.000 0.800 50 E CB -0.114 29.446 29.700 -0.233 0.000 0.752 50 E HN 0.373 nan 8.360 nan 0.000 0.447 51 Q N -0.066 119.374 119.800 -0.600 0.000 2.079 51 Q HA -0.091 4.249 4.340 -0.000 0.000 0.200 51 Q C 2.424 177.847 176.000 -0.962 0.000 0.974 51 Q CA 1.172 56.362 55.803 -1.021 0.000 0.840 51 Q CB -0.263 27.648 28.738 -1.378 0.000 0.898 51 Q HN 0.338 nan 8.270 nan 0.000 0.430 52 G N 0.795 108.998 108.800 -0.996 0.000 2.469 52 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.219 52 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.219 52 G C 1.551 176.451 174.900 -0.001 0.000 1.150 52 G CA 1.085 45.928 45.100 -0.428 0.000 0.763 52 G HN 0.253 nan 8.290 nan 0.000 0.561 53 S N 0.284 115.917 115.700 -0.111 0.000 2.383 53 S HA -0.056 4.414 4.470 -0.000 0.000 0.227 53 S C 2.166 176.792 174.600 0.042 0.000 1.026 53 S CA 1.249 59.428 58.200 -0.035 0.000 0.981 53 S CB -0.152 62.978 63.200 -0.117 0.000 0.818 53 S HN 0.578 nan 8.310 nan 0.000 0.472 54 E N 0.476 120.674 120.200 -0.003 0.000 2.106 54 E HA -0.078 4.272 4.350 -0.000 0.000 0.192 54 E C 2.086 178.735 176.600 0.080 0.000 0.984 54 E CA 1.003 57.431 56.400 0.048 0.000 0.806 54 E CB -0.127 29.635 29.700 0.103 0.000 0.750 54 E HN 0.278 nan 8.360 nan 0.000 0.458 55 V N 1.224 121.221 119.914 0.138 0.000 2.358 55 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 55 V C 2.016 178.175 176.094 0.110 0.000 1.047 55 V CA 1.660 64.061 62.300 0.169 0.000 1.035 55 V CB -0.548 31.463 31.823 0.313 0.000 0.658 55 V HN 0.248 nan 8.190 nan 0.000 0.452 56 F N 1.851 121.756 119.950 -0.076 0.000 2.091 56 F HA -0.273 4.254 4.527 -0.000 0.000 0.299 56 F C 2.307 177.976 175.800 -0.218 0.000 1.103 56 F CA 1.827 59.620 58.000 -0.345 0.000 1.228 56 F CB -0.441 38.188 39.000 -0.619 0.000 0.984 56 F HN 0.088 nan 8.300 nan 0.000 0.477 57 A N 0.451 123.224 122.820 -0.077 0.000 2.024 57 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 57 A C 2.199 179.667 177.584 -0.193 0.000 1.164 57 A CA 1.883 53.834 52.037 -0.142 0.000 0.643 57 A CB -0.846 18.151 19.000 -0.005 0.000 0.806 57 A HN 0.585 nan 8.150 nan 0.000 0.451 58 M N -0.807 118.713 119.600 -0.133 0.000 2.296 58 M HA -0.035 4.445 4.480 -0.000 0.000 0.265 58 M C 1.870 178.096 176.300 -0.123 0.000 1.064 58 M CA 1.051 56.304 55.300 -0.078 0.000 1.109 58 M CB -0.546 32.068 32.600 0.023 0.000 1.396 58 M HN 0.394 nan 8.290 nan 0.000 0.430 59 I N 0.590 121.015 120.570 -0.242 0.000 2.127 59 I HA -0.323 3.847 4.170 -0.000 0.000 0.241 59 I C 2.088 178.088 176.117 -0.196 0.000 1.075 59 I CA 1.718 62.874 61.300 -0.240 0.000 1.334 59 I CB -0.524 37.233 38.000 -0.406 0.000 1.040 59 I HN 0.281 nan 8.210 nan 0.000 0.405 60 D N 0.515 120.756 120.400 -0.265 0.000 2.144 60 D HA -0.174 4.466 4.640 -0.000 0.000 0.200 60 D C 2.124 178.357 176.300 -0.112 0.000 0.978 60 D CA 1.135 55.031 54.000 -0.174 0.000 0.833 60 D CB 0.101 40.788 40.800 -0.189 0.000 0.961 60 D HN 0.300 nan 8.370 nan 0.000 0.470 61 E N -0.248 119.885 120.200 -0.112 0.000 2.051 61 E HA -0.159 4.190 4.350 -0.000 0.000 0.192 61 E C 2.324 178.879 176.600 -0.075 0.000 0.991 61 E CA 0.723 57.073 56.400 -0.085 0.000 0.799 61 E CB -0.096 29.557 29.700 -0.078 0.000 0.748 61 E HN 0.389 nan 8.360 nan 0.000 0.449 62 L N 0.466 121.654 121.223 -0.059 0.000 2.109 62 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 62 L C 2.556 179.413 176.870 -0.022 0.000 1.086 62 L CA 0.833 55.652 54.840 -0.035 0.000 0.760 62 L CB -0.357 41.717 42.059 0.025 0.000 0.910 62 L HN 0.107 nan 8.230 nan 0.000 0.437 63 A N -0.065 122.743 122.820 -0.020 0.000 1.873 63 A HA -0.184 4.136 4.320 -0.000 0.000 0.215 63 A C 2.171 179.742 177.584 -0.020 0.000 1.186 63 A CA 1.438 53.472 52.037 -0.005 0.000 0.616 63 A CB -0.368 18.633 19.000 0.000 0.000 0.823 63 A HN 0.421 nan 8.150 nan 0.000 0.442 64 E N -0.940 119.238 120.200 -0.037 0.000 2.274 64 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 64 E C 2.162 178.737 176.600 -0.042 0.000 0.996 64 E CA 0.743 57.121 56.400 -0.037 0.000 0.840 64 E CB -0.098 29.577 29.700 -0.042 0.000 0.772 64 E HN 0.429 nan 8.360 nan 0.000 0.491 65 R N 1.197 121.664 120.500 -0.055 0.000 2.091 65 R HA -0.103 4.237 4.340 -0.000 0.000 0.238 65 R C 2.231 178.503 176.300 -0.048 0.000 1.136 65 R CA 1.689 57.749 56.100 -0.068 0.000 0.959 65 R CB -0.587 29.647 30.300 -0.110 0.000 0.856 65 R HN -0.061 nan 8.270 nan 0.000 0.437 66 S N 0.264 115.945 115.700 -0.032 0.000 2.370 66 S HA -0.104 4.366 4.470 -0.000 0.000 0.226 66 S C 1.605 176.195 174.600 -0.018 0.000 1.033 66 S CA 1.203 59.393 58.200 -0.017 0.000 1.011 66 S CB -0.259 62.938 63.200 -0.005 0.000 0.852 66 S HN 0.173 nan 8.310 nan 0.000 0.457 67 L N 1.128 122.340 121.223 -0.019 0.000 2.083 67 L HA 0.049 4.389 4.340 -0.000 0.000 0.209 67 L C 2.193 179.051 176.870 -0.019 0.000 1.083 67 L CA 1.642 56.472 54.840 -0.017 0.000 0.752 67 L CB -1.356 40.693 42.059 -0.017 0.000 0.899 67 L HN 0.405 nan 8.230 nan 0.000 0.433 68 M N -1.228 118.357 119.600 -0.025 0.000 2.460 68 M HA -0.141 4.339 4.480 -0.000 0.000 0.263 68 M C 1.403 177.689 176.300 -0.024 0.000 1.071 68 M CA 1.094 56.378 55.300 -0.026 0.000 1.096 68 M CB -0.080 32.500 32.600 -0.034 0.000 1.408 68 M HN 0.129 nan 8.290 nan 0.000 0.463 69 L N -0.259 120.950 121.223 -0.022 0.000 2.741 69 L HA 0.093 4.433 4.340 -0.000 0.000 0.237 69 L C -0.267 176.596 176.870 -0.012 0.000 1.178 69 L CA -0.307 54.522 54.840 -0.017 0.000 0.973 69 L CB -0.129 41.919 42.059 -0.017 0.000 1.255 69 L HN 0.230 nan 8.230 nan 0.000 0.498 70 D N -0.066 120.326 120.400 -0.012 0.000 3.012 70 D HA -0.146 4.494 4.640 -0.000 0.000 0.222 70 D C 0.639 176.934 176.300 -0.008 0.000 1.167 70 D CA 1.178 55.172 54.000 -0.010 0.000 0.854 70 D CB -1.098 39.697 40.800 -0.008 0.000 1.107 70 D HN 0.527 nan 8.370 nan 0.000 0.421 71 G N -1.056 107.738 108.800 -0.009 0.000 2.938 71 G HA2 0.666 4.626 3.960 -0.000 0.000 0.258 71 G HA3 0.666 4.626 3.960 -0.000 0.000 0.258 71 G C -0.521 174.373 174.900 -0.009 0.000 1.356 71 G CA -0.478 44.617 45.100 -0.007 0.000 1.052 71 G HN 0.040 nan 8.290 nan 0.000 0.550 72 Q N 0.110 119.905 119.800 -0.009 0.000 2.394 72 Q HA 0.389 4.729 4.340 -0.000 0.000 0.273 72 Q C -2.456 173.538 176.000 -0.011 0.000 1.089 72 Q CA -1.627 54.169 55.803 -0.012 0.000 0.812 72 Q CB 3.173 31.902 28.738 -0.016 0.000 1.353 72 Q HN 0.372 nan 8.270 nan 0.000 0.438 73 P HA 0.117 nan 4.420 nan 0.000 0.277 73 P C -0.438 176.845 177.300 -0.028 0.000 1.271 73 P CA -0.421 62.678 63.100 -0.002 0.000 0.795 73 P CB 0.636 32.344 31.700 0.012 0.000 1.101 74 V N 0.151 120.043 119.914 -0.036 0.000 2.673 74 V HA 0.250 4.370 4.120 -0.000 0.000 0.303 74 V C 1.378 177.362 176.094 -0.184 0.000 1.046 74 V CA 1.357 63.564 62.300 -0.155 0.000 1.126 74 V CB -0.128 31.564 31.823 -0.217 0.000 0.934 74 V HN 0.899 nan 8.190 nan 0.000 0.487 75 A N 2.743 125.408 122.820 -0.258 0.000 1.827 75 A HA 0.260 4.580 4.320 -0.000 0.000 0.196 75 A C 0.435 177.924 177.584 -0.157 0.000 1.833 75 A CA -0.211 51.744 52.037 -0.137 0.000 1.363 75 A CB 0.077 19.047 19.000 -0.049 0.000 1.439 75 A HN 0.668 nan 8.150 nan 0.000 0.391 76 D N 1.876 122.157 120.400 -0.199 0.000 2.401 76 D HA 0.313 4.953 4.640 -0.000 0.000 0.254 76 D C -1.752 174.442 176.300 -0.176 0.000 1.192 76 D CA -1.369 52.552 54.000 -0.131 0.000 0.885 76 D CB 1.066 41.803 40.800 -0.105 0.000 1.147 76 D HN 0.059 nan 8.370 nan 0.000 0.478 77 P HA -0.193 nan 4.420 nan 0.000 0.217 77 P C 1.059 178.422 177.300 0.105 0.000 1.148 77 P CA 1.321 64.514 63.100 0.156 0.000 0.828 77 P CB 0.250 32.052 31.700 0.170 0.000 0.783 78 A N -0.558 122.276 122.820 0.023 0.000 2.070 78 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 78 A C 1.796 179.371 177.584 -0.015 0.000 1.159 78 A CA 1.782 53.829 52.037 0.017 0.000 0.656 78 A CB -1.101 17.902 19.000 0.005 0.000 0.800 78 A HN 0.097 nan 8.150 nan 0.000 0.453 79 D N -1.672 118.664 120.400 -0.108 0.000 2.234 79 D HA -0.030 4.609 4.640 -0.000 0.000 0.205 79 D C 1.362 177.598 176.300 -0.106 0.000 0.962 79 D CA 0.756 54.669 54.000 -0.144 0.000 0.855 79 D CB -0.291 40.367 40.800 -0.237 0.000 0.951 79 D HN 0.548 nan 8.370 nan 0.000 0.500 80 Y N 0.433 120.743 120.300 0.017 0.000 2.128 80 Y HA -0.147 4.403 4.550 -0.000 0.000 0.284 80 Y C 2.087 177.996 175.900 0.015 0.000 1.154 80 Y CA 0.662 58.773 58.100 0.019 0.000 1.149 80 Y CB -0.430 38.046 38.460 0.027 0.000 0.976 80 Y HN -0.016 nan 8.280 nan 0.000 0.505 81 L N 0.096 121.419 121.223 0.167 0.000 2.376 81 L HA -0.100 4.240 4.340 -0.000 0.000 0.219 81 L C 1.761 178.665 176.870 0.057 0.000 1.133 81 L CA 1.397 56.294 54.840 0.095 0.000 0.816 81 L CB -0.810 41.293 42.059 0.074 0.000 0.933 81 L HN 0.210 nan 8.230 nan 0.000 0.449 82 K N -1.768 118.658 120.400 0.043 0.000 2.314 82 K HA 0.075 4.395 4.320 -0.000 0.000 0.198 82 K C 1.744 178.355 176.600 0.019 0.000 1.045 82 K CA 0.474 56.773 56.287 0.020 0.000 0.988 82 K CB 0.402 32.904 32.500 0.003 0.000 0.783 82 K HN 0.132 nan 8.250 nan 0.000 0.484 83 V N 0.907 120.839 119.914 0.031 0.000 3.212 83 V HA 0.145 4.265 4.120 -0.000 0.000 0.244 83 V C 0.794 176.916 176.094 0.046 0.000 1.151 83 V CA 0.107 62.425 62.300 0.031 0.000 1.119 83 V CB 0.388 32.225 31.823 0.024 0.000 0.838 83 V HN 0.167 nan 8.190 nan 0.000 0.470 84 A N 1.111 123.972 122.820 0.068 0.000 2.498 84 A HA 0.312 4.632 4.320 -0.000 0.000 0.239 84 A C 1.386 178.988 177.584 0.031 0.000 1.068 84 A CA 0.850 52.922 52.037 0.059 0.000 0.766 84 A CB 0.129 19.171 19.000 0.070 0.000 1.003 84 A HN 0.544 nan 8.150 nan 0.000 0.497 85 T N -0.503 114.062 114.554 0.018 0.000 3.014 85 T HA 0.239 4.589 4.350 -0.000 0.000 0.250 85 T C 0.677 175.376 174.700 -0.001 0.000 1.060 85 T CA 0.532 62.635 62.100 0.006 0.000 1.040 85 T CB -1.157 67.709 68.868 -0.002 0.000 0.971 85 T HN 1.257 nan 8.240 nan 0.000 0.497 86 V N 1.335 121.246 119.914 -0.004 0.000 2.963 86 V HA 0.389 4.508 4.120 -0.000 0.000 0.306 86 V C 0.134 176.220 176.094 -0.012 0.000 1.077 86 V CA -0.618 61.673 62.300 -0.016 0.000 1.124 86 V CB 0.147 31.952 31.823 -0.030 0.000 0.987 86 V HN 0.244 nan 8.190 nan 0.000 0.487 87 T N 6.727 121.271 114.554 -0.017 0.000 2.752 87 T HA 0.318 4.668 4.350 -0.000 0.000 0.295 87 T C -2.197 172.490 174.700 -0.023 0.000 0.923 87 T CA -0.365 61.728 62.100 -0.012 0.000 1.112 87 T CB 0.594 69.458 68.868 -0.006 0.000 0.884 87 T HN 0.838 nan 8.240 nan 0.000 0.525 88 P HA 0.125 nan 4.420 nan 0.000 0.271 88 P C -0.041 177.241 177.300 -0.030 0.000 1.220 88 P CA -0.322 62.758 63.100 -0.033 0.000 0.768 88 P CB 0.691 32.383 31.700 -0.013 0.000 0.848 89 S N 2.255 117.923 115.700 -0.055 0.000 2.549 89 S HA 0.230 4.700 4.470 -0.000 0.000 0.283 89 S C 0.114 174.711 174.600 -0.004 0.000 1.320 89 S CA 0.065 58.253 58.200 -0.019 0.000 1.058 89 S CB -0.392 62.785 63.200 -0.038 0.000 0.882 89 S HN 0.505 nan 8.310 nan 0.000 0.498 90 S N 3.023 118.733 115.700 0.017 0.000 2.614 90 S HA 0.713 5.183 4.470 -0.000 0.000 0.288 90 S C -0.058 174.558 174.600 0.026 0.000 1.137 90 S CA 0.426 58.636 58.200 0.017 0.000 0.992 90 S CB 0.451 63.659 63.200 0.013 0.000 1.026 90 S HN 1.749 nan 8.310 nan 0.000 0.486 91 G N 3.798 112.614 108.800 0.027 0.000 2.796 91 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.571 91 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.571 91 G C -1.207 173.716 174.900 0.038 0.000 1.370 91 G CA -0.817 44.300 45.100 0.027 0.000 0.856 91 G HN 0.766 nan 8.290 nan 0.000 0.538 92 Q N -0.443 119.376 119.800 0.032 0.000 2.313 92 Q HA 0.556 4.896 4.340 -0.000 0.000 0.266 92 Q C 0.388 176.419 176.000 0.053 0.000 0.989 92 Q CA 0.334 56.160 55.803 0.038 0.000 0.890 92 Q CB 1.180 29.926 28.738 0.014 0.000 1.200 92 Q HN 0.512 nan 8.270 nan 0.000 0.396 93 L N 1.272 122.545 121.223 0.084 0.000 2.370 93 L HA 0.434 4.774 4.340 -0.000 0.000 0.266 93 L C 0.622 177.592 176.870 0.166 0.000 1.002 93 L CA -0.981 53.913 54.840 0.090 0.000 0.818 93 L CB 2.137 44.233 42.059 0.062 0.000 1.325 93 L HN 0.640 nan 8.230 nan 0.000 0.418 94 T N -1.665 112.980 114.554 0.151 0.000 2.828 94 T HA 0.209 4.559 4.350 -0.000 0.000 0.290 94 T C 1.245 175.992 174.700 0.079 0.000 1.019 94 T CA -0.732 61.502 62.100 0.222 0.000 1.031 94 T CB 1.271 70.225 68.868 0.144 0.000 1.001 94 T HN 0.253 nan 8.240 nan 0.000 0.531 95 V N 1.508 121.382 119.914 -0.067 0.000 2.332 95 V HA -0.147 3.973 4.120 -0.000 0.000 0.248 95 V C 2.863 178.909 176.094 -0.080 0.000 1.055 95 V CA 2.272 64.497 62.300 -0.126 0.000 1.038 95 V CB -1.038 30.641 31.823 -0.240 0.000 0.651 95 V HN 1.033 nan 8.190 nan 0.000 0.450 96 K N -0.160 120.211 120.400 -0.050 0.000 2.044 96 K HA -0.279 4.041 4.320 -0.000 0.000 0.210 96 K C 2.274 178.848 176.600 -0.043 0.000 1.049 96 K CA 2.017 58.289 56.287 -0.024 0.000 0.927 96 K CB -0.177 32.324 32.500 0.002 0.000 0.713 96 K HN 0.538 nan 8.250 nan 0.000 0.443 97 Q N -0.124 119.653 119.800 -0.040 0.000 2.124 97 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 97 Q C 2.215 178.128 176.000 -0.145 0.000 0.977 97 Q CA 1.882 57.653 55.803 -0.054 0.000 0.850 97 Q CB -0.078 28.651 28.738 -0.014 0.000 0.901 97 Q HN 0.411 nan 8.270 nan 0.000 0.429 98 M N -0.004 119.447 119.600 -0.247 0.000 2.080 98 M HA -0.202 4.278 4.480 -0.000 0.000 0.260 98 M C 2.132 178.032 176.300 -0.666 0.000 1.068 98 M CA 1.521 56.428 55.300 -0.656 0.000 1.109 98 M CB -0.328 31.766 32.600 -0.842 0.000 1.342 98 M HN 0.217 nan 8.290 nan 0.000 0.405 99 I N -0.057 120.326 120.570 -0.311 0.000 2.226 99 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 99 I C 2.231 178.306 176.117 -0.070 0.000 1.100 99 I CA 1.437 62.660 61.300 -0.128 0.000 1.374 99 I CB -0.450 37.533 38.000 -0.028 0.000 1.057 99 I HN 0.338 nan 8.210 nan 0.000 0.413 100 E N 0.478 120.641 120.200 -0.062 0.000 2.085 100 E HA -0.297 4.053 4.350 -0.000 0.000 0.194 100 E C 2.088 178.675 176.600 -0.022 0.000 0.994 100 E CA 1.453 57.843 56.400 -0.017 0.000 0.801 100 E CB -0.115 29.579 29.700 -0.011 0.000 0.743 100 E HN 0.467 nan 8.360 nan 0.000 0.453 101 E N 0.512 120.668 120.200 -0.074 0.000 2.077 101 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 101 E C 2.055 178.636 176.600 -0.031 0.000 0.989 101 E CA 0.981 57.352 56.400 -0.048 0.000 0.800 101 E CB -0.065 29.605 29.700 -0.050 0.000 0.746 101 E HN 0.226 nan 8.360 nan 0.000 0.452 102 A N 1.063 123.833 122.820 -0.084 0.000 1.883 102 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 102 A C 2.171 179.843 177.584 0.147 0.000 1.186 102 A CA 1.536 53.560 52.037 -0.022 0.000 0.624 102 A CB -0.711 18.263 19.000 -0.043 0.000 0.822 102 A HN 0.343 nan 8.150 nan 0.000 0.444 103 I N -0.221 120.451 120.570 0.171 0.000 2.163 103 I HA -0.315 3.854 4.170 -0.000 0.000 0.243 103 I C 2.998 179.217 176.117 0.170 0.000 1.085 103 I CA 1.175 62.608 61.300 0.221 0.000 1.347 103 I CB -0.372 37.721 38.000 0.154 0.000 1.044 103 I HN 0.366 nan 8.210 nan 0.000 0.408 104 A N 0.758 123.634 122.820 0.092 0.000 1.883 104 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 104 A C 2.060 179.675 177.584 0.052 0.000 1.186 104 A CA 2.423 54.498 52.037 0.062 0.000 0.624 104 A CB -1.128 17.892 19.000 0.033 0.000 0.822 104 A HN 0.517 nan 8.150 nan 0.000 0.444 105 N N -1.644 117.069 118.700 0.022 0.000 2.120 105 N HA -0.162 4.578 4.740 -0.000 0.000 0.188 105 N C 1.675 177.179 175.510 -0.009 0.000 1.024 105 N CA 1.298 54.331 53.050 -0.028 0.000 0.852 105 N CB -0.298 38.131 38.487 -0.097 0.000 1.003 105 N HN 0.716 nan 8.380 nan 0.000 0.424 106 H N 0.583 119.720 119.070 0.112 0.000 2.352 106 H HA -0.058 4.498 4.556 -0.000 0.000 0.299 106 H C 1.741 177.120 175.328 0.085 0.000 1.097 106 H CA 1.233 57.382 56.048 0.168 0.000 1.311 106 H CB 0.191 30.122 29.762 0.282 0.000 1.377 106 H HN 0.311 nan 8.280 nan 0.000 0.504 107 E N 0.296 120.615 120.200 0.198 0.000 2.106 107 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 107 E C 2.188 178.824 176.600 0.059 0.000 0.984 107 E CA 0.769 57.240 56.400 0.120 0.000 0.806 107 E CB -0.037 29.722 29.700 0.098 0.000 0.750 107 E HN 0.412 nan 8.360 nan 0.000 0.458 108 L N 1.028 122.272 121.223 0.035 0.000 2.017 108 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 108 L C 2.260 179.113 176.870 -0.029 0.000 1.073 108 L CA 1.299 56.139 54.840 0.000 0.000 0.745 108 L CB -0.119 41.935 42.059 -0.008 0.000 0.894 108 L HN 0.113 nan 8.230 nan 0.000 0.432 109 I N -0.140 120.391 120.570 -0.066 0.000 2.226 109 I HA -0.346 3.824 4.170 -0.000 0.000 0.245 109 I C 2.414 178.451 176.117 -0.134 0.000 1.100 109 I CA 1.596 62.794 61.300 -0.169 0.000 1.374 109 I CB -0.287 37.478 38.000 -0.392 0.000 1.057 109 I HN 0.277 nan 8.210 nan 0.000 0.413 110 I N 0.267 120.816 120.570 -0.035 0.000 2.179 110 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 110 I C 2.571 178.786 176.117 0.164 0.000 1.088 110 I CA 1.625 62.984 61.300 0.098 0.000 1.357 110 I CB -0.603 37.491 38.000 0.156 0.000 1.051 110 I HN 0.227 nan 8.210 nan 0.000 0.409 111 T N 0.117 114.710 114.554 0.065 0.000 2.684 111 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 111 T C 1.776 176.490 174.700 0.023 0.000 1.036 111 T CA 1.522 63.643 62.100 0.036 0.000 1.148 111 T CB -0.287 68.581 68.868 -0.000 0.000 0.863 111 T HN 0.413 nan 8.240 nan 0.000 0.436 112 E N 0.587 120.768 120.200 -0.033 0.000 2.077 112 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 112 E C 2.280 178.769 176.600 -0.185 0.000 0.989 112 E CA 0.977 57.319 56.400 -0.096 0.000 0.800 112 E CB -0.206 29.428 29.700 -0.109 0.000 0.746 112 E HN 0.493 nan 8.360 nan 0.000 0.452 113 M N -0.045 119.443 119.600 -0.186 0.000 2.175 113 M HA -0.141 4.339 4.480 -0.000 0.000 0.264 113 M C 2.124 178.272 176.300 -0.254 0.000 1.063 113 M CA 1.188 56.296 55.300 -0.320 0.000 1.119 113 M CB -0.347 32.145 32.600 -0.179 0.000 1.377 113 M HN 0.218 nan 8.290 nan 0.000 0.415 114 H N 0.071 119.078 119.070 -0.104 0.000 2.321 114 H HA -0.135 4.421 4.556 -0.000 0.000 0.300 114 H C 2.049 177.335 175.328 -0.070 0.000 1.087 114 H CA 1.567 57.582 56.048 -0.056 0.000 1.319 114 H CB -0.237 29.509 29.762 -0.028 0.000 1.379 114 H HN 0.537 nan 8.280 nan 0.000 0.501 115 Q N 0.357 120.171 119.800 0.023 0.000 2.050 115 Q HA -0.136 4.203 4.340 -0.000 0.000 0.202 115 Q C 1.818 177.775 176.000 -0.072 0.000 0.980 115 Q CA 1.445 57.234 55.803 -0.022 0.000 0.840 115 Q CB 0.093 28.810 28.738 -0.036 0.000 0.898 115 Q HN 0.445 nan 8.270 nan 0.000 0.424 116 D N 0.230 120.510 120.400 -0.199 0.000 2.183 116 D HA -0.076 4.564 4.640 -0.000 0.000 0.203 116 D C 1.730 177.984 176.300 -0.077 0.000 0.969 116 D CA 1.130 54.963 54.000 -0.279 0.000 0.842 116 D CB -0.168 40.157 40.800 -0.792 0.000 0.957 116 D HN 0.248 nan 8.370 nan 0.000 0.484 117 A N 0.919 123.709 122.820 -0.051 0.000 1.902 117 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 117 A C 2.141 179.774 177.584 0.081 0.000 1.181 117 A CA 1.738 53.854 52.037 0.133 0.000 0.623 117 A CB -0.427 18.609 19.000 0.061 0.000 0.818 117 A HN 0.110 nan 8.150 nan 0.000 0.443 118 E N 0.388 120.612 120.200 0.040 0.000 2.072 118 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 118 E C 1.692 178.315 176.600 0.038 0.000 0.985 118 E CA 1.346 57.769 56.400 0.038 0.000 0.801 118 E CB -0.425 29.294 29.700 0.032 0.000 0.750 118 E HN 0.639 nan 8.360 nan 0.000 0.452 119 I N 0.380 120.971 120.570 0.036 0.000 2.163 119 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 119 I C 2.386 178.538 176.117 0.058 0.000 1.085 119 I CA 1.239 62.563 61.300 0.040 0.000 1.347 119 I CB -0.481 37.539 38.000 0.034 0.000 1.044 119 I HN 0.194 nan 8.210 nan 0.000 0.408 120 A N 0.222 123.099 122.820 0.095 0.000 1.902 120 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 120 A C 2.387 180.002 177.584 0.053 0.000 1.181 120 A CA 2.505 54.596 52.037 0.089 0.000 0.623 120 A CB -1.130 17.950 19.000 0.133 0.000 0.818 120 A HN 0.393 nan 8.150 nan 0.000 0.443 121 T N -0.014 114.572 114.554 0.052 0.000 2.746 121 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 121 T C 1.732 176.447 174.700 0.026 0.000 1.039 121 T CA 1.673 63.793 62.100 0.034 0.000 1.142 121 T CB -0.281 68.608 68.868 0.034 0.000 0.866 121 T HN 0.654 nan 8.240 nan 0.000 0.444 122 E N 0.891 121.107 120.200 0.027 0.000 2.153 122 E HA -0.018 4.332 4.350 -0.000 0.000 0.194 122 E C 2.220 178.832 176.600 0.018 0.000 0.988 122 E CA 0.837 57.250 56.400 0.021 0.000 0.811 122 E CB -0.113 29.599 29.700 0.020 0.000 0.746 122 E HN 0.453 nan 8.360 nan 0.000 0.466 123 A N 0.191 123.024 122.820 0.022 0.000 2.238 123 A HA 0.209 4.529 4.320 -0.000 0.000 0.208 123 A C 1.757 179.349 177.584 0.013 0.000 1.177 123 A CA 0.824 52.871 52.037 0.018 0.000 0.804 123 A CB -0.297 18.717 19.000 0.023 0.000 0.823 123 A HN 0.330 nan 8.150 nan 0.000 0.482 124 G N -0.312 108.496 108.800 0.013 0.000 2.148 124 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.254 124 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.254 124 G C 0.075 174.978 174.900 0.005 0.000 0.981 124 G CA 0.414 45.519 45.100 0.008 0.000 0.670 124 G HN 0.567 nan 8.290 nan 0.000 0.528 125 D N 1.005 121.410 120.400 0.007 0.000 2.558 125 D HA 0.324 4.964 4.640 -0.000 0.000 0.221 125 D C 2.162 178.458 176.300 -0.006 0.000 1.143 125 D CA -0.171 53.828 54.000 -0.002 0.000 1.010 125 D CB -0.651 40.149 40.800 0.001 0.000 1.068 125 D HN 0.555 nan 8.370 nan 0.000 0.511 126 I N -0.210 120.355 120.570 -0.009 0.000 2.361 126 I HA 0.006 4.176 4.170 -0.000 0.000 0.251 126 I C 1.919 178.020 176.117 -0.025 0.000 1.133 126 I CA 0.964 62.257 61.300 -0.010 0.000 1.413 126 I CB -0.345 37.650 38.000 -0.008 0.000 1.073 126 I HN 0.210 nan 8.210 nan 0.000 0.424 127 G N 1.168 109.946 108.800 -0.037 0.000 2.421 127 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.216 127 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.216 127 G C 1.567 176.408 174.900 -0.098 0.000 1.171 127 G CA 1.439 46.504 45.100 -0.059 0.000 0.775 127 G HN 0.418 nan 8.290 nan 0.000 0.543 128 T N 1.650 116.137 114.554 -0.112 0.000 2.777 128 T HA 0.069 4.419 4.350 -0.000 0.000 0.266 128 T C 2.822 177.400 174.700 -0.203 0.000 1.040 128 T CA 1.382 63.352 62.100 -0.216 0.000 1.141 128 T CB -0.361 68.406 68.868 -0.168 0.000 0.868 128 T HN 0.364 nan 8.240 nan 0.000 0.444 129 A N 1.684 124.482 122.820 -0.037 0.000 1.908 129 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 129 A C 2.075 179.668 177.584 0.014 0.000 1.181 129 A CA 2.270 54.337 52.037 0.049 0.000 0.627 129 A CB -0.932 18.094 19.000 0.043 0.000 0.818 129 A HN 0.563 nan 8.150 nan 0.000 0.445 130 D N -0.929 119.452 120.400 -0.031 0.000 2.117 130 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 130 D C 1.782 178.051 176.300 -0.052 0.000 0.987 130 D CA 1.281 55.261 54.000 -0.033 0.000 0.829 130 D CB -0.163 40.614 40.800 -0.038 0.000 0.961 130 D HN 0.243 nan 8.370 nan 0.000 0.460 131 L N -0.186 120.964 121.223 -0.122 0.000 1.989 131 L HA -0.195 4.145 4.340 -0.000 0.000 0.211 131 L C 1.944 178.763 176.870 -0.086 0.000 1.071 131 L CA 1.792 56.536 54.840 -0.159 0.000 0.749 131 L CB -1.122 40.759 42.059 -0.296 0.000 0.890 131 L HN 0.279 nan 8.230 nan 0.000 0.431 132 Y N -0.800 119.484 120.300 -0.028 0.000 2.224 132 Y HA -0.256 4.294 4.550 -0.000 0.000 0.289 132 Y C 2.470 178.329 175.900 -0.069 0.000 1.146 132 Y CA 1.299 59.374 58.100 -0.041 0.000 1.182 132 Y CB -0.642 37.786 38.460 -0.053 0.000 0.983 132 Y HN 0.231 nan 8.280 nan 0.000 0.524 133 T N -0.162 114.438 114.554 0.077 0.000 2.746 133 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 133 T C 1.842 176.543 174.700 0.002 0.000 1.039 133 T CA 1.526 63.625 62.100 -0.001 0.000 1.142 133 T CB -0.236 68.630 68.868 -0.003 0.000 0.866 133 T HN 0.311 nan 8.240 nan 0.000 0.444 134 R N 0.675 121.180 120.500 0.009 0.000 2.062 134 R HA 0.065 4.405 4.340 -0.000 0.000 0.231 134 R C 2.366 178.677 176.300 0.019 0.000 1.136 134 R CA 1.089 57.191 56.100 0.003 0.000 0.948 134 R CB -0.409 29.885 30.300 -0.011 0.000 0.845 134 R HN 0.325 nan 8.270 nan 0.000 0.430 135 L N 0.413 121.666 121.223 0.050 0.000 2.131 135 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 135 L C 2.504 179.467 176.870 0.155 0.000 1.092 135 L CA 0.769 55.664 54.840 0.093 0.000 0.759 135 L CB -0.465 41.686 42.059 0.152 0.000 0.903 135 L HN 0.180 nan 8.230 nan 0.000 0.435 136 V N -0.095 119.897 119.914 0.131 0.000 2.490 136 V HA -0.295 3.825 4.120 -0.000 0.000 0.250 136 V C 2.397 178.564 176.094 0.120 0.000 1.061 136 V CA 1.723 64.106 62.300 0.138 0.000 1.064 136 V CB -0.142 31.669 31.823 -0.019 0.000 0.670 136 V HN 0.545 nan 8.190 nan 0.000 0.461 137 Q N -0.961 118.871 119.800 0.054 0.000 2.119 137 Q HA -0.167 4.173 4.340 -0.000 0.000 0.201 137 Q C 2.211 178.193 176.000 -0.030 0.000 0.972 137 Q CA 2.085 57.905 55.803 0.028 0.000 0.847 137 Q CB -0.316 28.429 28.738 0.012 0.000 0.903 137 Q HN 0.620 nan 8.270 nan 0.000 0.433 138 T N -0.168 114.323 114.554 -0.105 0.000 2.708 138 T HA -0.171 4.179 4.350 -0.000 0.000 0.266 138 T C 1.330 175.697 174.700 -0.555 0.000 1.037 138 T CA 1.593 63.489 62.100 -0.339 0.000 1.146 138 T CB -0.324 68.326 68.868 -0.364 0.000 0.865 138 T HN 0.403 nan 8.240 nan 0.000 0.435 139 H N 1.027 119.970 119.070 -0.212 0.000 2.387 139 H HA -0.036 4.520 4.556 -0.000 0.000 0.299 139 H C 2.628 177.908 175.328 -0.080 0.000 1.099 139 H CA 1.453 57.452 56.048 -0.082 0.000 1.315 139 H CB -0.036 29.826 29.762 0.166 0.000 1.380 139 H HN 0.412 nan 8.280 nan 0.000 0.513 140 Q N 0.216 120.082 119.800 0.110 0.000 2.119 140 Q HA -0.154 4.186 4.340 -0.000 0.000 0.201 140 Q C 2.209 178.309 176.000 0.166 0.000 0.972 140 Q CA 1.174 57.057 55.803 0.134 0.000 0.847 140 Q CB 0.066 28.881 28.738 0.128 0.000 0.903 140 Q HN 0.384 nan 8.270 nan 0.000 0.433 141 K N 0.349 120.809 120.400 0.101 0.000 2.026 141 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 141 K C 1.705 178.447 176.600 0.236 0.000 1.048 141 K CA 1.510 57.943 56.287 0.243 0.000 0.929 141 K CB -0.095 32.446 32.500 0.070 0.000 0.713 141 K HN 0.400 nan 8.250 nan 0.000 0.439 142 H N -0.549 118.468 119.070 -0.088 0.000 2.352 142 H HA -0.138 4.418 4.556 -0.000 0.000 0.299 142 H C 2.426 177.702 175.328 -0.087 0.000 1.097 142 H CA 1.398 57.320 56.048 -0.210 0.000 1.311 142 H CB 0.029 29.503 29.762 -0.479 0.000 1.377 142 H HN 0.213 nan 8.280 nan 0.000 0.504 143 R N 0.553 121.076 120.500 0.038 0.000 2.081 143 R HA -0.193 4.147 4.340 -0.000 0.000 0.235 143 R C 2.266 178.742 176.300 0.293 0.000 1.131 143 R CA 1.734 57.927 56.100 0.155 0.000 0.960 143 R CB -0.407 29.998 30.300 0.174 0.000 0.856 143 R HN 0.421 nan 8.270 nan 0.000 0.436 144 W N 0.993 122.396 121.300 0.172 0.000 2.333 144 W HA -0.203 4.457 4.660 -0.000 0.000 0.316 144 W C 1.558 178.226 176.519 0.248 0.000 1.215 144 W CA 1.298 58.755 57.345 0.187 0.000 1.278 144 W CB -0.953 28.616 29.460 0.181 0.000 1.154 144 W HN 0.044 nan 8.180 nan 0.000 0.486 145 F N 0.422 120.209 119.950 -0.272 0.000 2.065 145 F HA -0.265 4.262 4.527 -0.000 0.000 0.298 145 F C 2.349 178.150 175.800 0.001 0.000 1.112 145 F CA 1.825 59.607 58.000 -0.363 0.000 1.212 145 F CB -1.481 37.402 39.000 -0.195 0.000 0.975 145 F HN -0.155 nan 8.300 nan 0.000 0.476 146 L N 0.157 121.552 121.223 0.286 0.000 2.017 146 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 146 L C 2.246 179.255 176.870 0.231 0.000 1.073 146 L CA 1.730 56.722 54.840 0.253 0.000 0.745 146 L CB -1.265 40.930 42.059 0.226 0.000 0.894 146 L HN 0.105 nan 8.230 nan 0.000 0.432 147 K N -0.754 119.760 120.400 0.190 0.000 2.103 147 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 147 K C 1.894 178.561 176.600 0.112 0.000 1.048 147 K CA 1.094 57.475 56.287 0.158 0.000 0.930 147 K CB -0.027 32.584 32.500 0.186 0.000 0.716 147 K HN 0.249 nan 8.250 nan 0.000 0.444 148 E N 0.292 120.515 120.200 0.038 0.000 2.118 148 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 148 E C 1.831 178.356 176.600 -0.125 0.000 0.992 148 E CA 1.178 57.520 56.400 -0.097 0.000 0.804 148 E CB -0.277 29.224 29.700 -0.331 0.000 0.741 148 E HN 0.303 nan 8.360 nan 0.000 0.458 149 F N 0.096 119.988 119.950 -0.097 0.000 2.333 149 F HA -0.144 4.383 4.527 -0.000 0.000 0.300 149 F C 1.923 177.697 175.800 -0.044 0.000 1.083 149 F CA 0.497 58.449 58.000 -0.080 0.000 1.395 149 F CB 0.036 38.989 39.000 -0.079 0.000 1.056 149 F HN 0.033 nan 8.300 nan 0.000 0.529 150 L N -0.731 120.574 121.223 0.137 0.000 2.567 150 L HA 0.269 4.609 4.340 -0.000 0.000 0.225 150 L C 1.314 178.210 176.870 0.043 0.000 1.119 150 L CA -0.124 54.767 54.840 0.084 0.000 0.871 150 L CB -1.502 40.607 42.059 0.083 0.000 1.036 150 L HN -0.080 nan 8.230 nan 0.000 0.459 151 A N -0.050 122.781 122.820 0.018 0.000 2.407 151 A HA 0.368 4.687 4.320 -0.000 0.000 0.248 151 A C 0.530 178.108 177.584 -0.010 0.000 1.082 151 A CA -0.003 52.034 52.037 0.001 0.000 0.785 151 A CB 0.255 19.245 19.000 -0.017 0.000 1.020 151 A HN 0.240 nan 8.150 nan 0.000 0.489 152 K N -0.306 120.091 120.400 -0.005 0.000 2.313 152 K HA 0.651 4.971 4.320 -0.000 0.000 0.235 152 K C 0.602 177.194 176.600 -0.013 0.000 1.035 152 K CA -0.229 56.053 56.287 -0.009 0.000 0.868 152 K CB 1.569 34.069 32.500 0.001 0.000 1.232 152 K HN 1.503 nan 8.250 nan 0.000 0.459 153 G N 1.862 110.654 108.800 -0.014 0.000 2.149 153 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.235 153 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.235 153 G C 0.249 175.137 174.900 -0.021 0.000 1.018 153 G CA 0.748 45.840 45.100 -0.014 0.000 0.728 153 G HN 0.852 nan 8.290 nan 0.000 0.508 154 D N -0.995 119.387 120.400 -0.031 0.000 2.264 154 D HA 0.294 4.934 4.640 -0.000 0.000 0.208 154 D C 2.081 178.362 176.300 -0.032 0.000 0.966 154 D CA 1.471 55.447 54.000 -0.040 0.000 0.864 154 D CB -0.476 40.288 40.800 -0.061 0.000 0.933 154 D HN 1.633 nan 8.370 nan 0.000 0.499 155 G N -0.513 108.273 108.800 -0.024 0.000 2.176 155 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.253 155 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.253 155 G C 0.837 175.726 174.900 -0.018 0.000 0.979 155 G CA 0.574 45.663 45.100 -0.018 0.000 0.641 155 G HN 0.426 nan 8.290 nan 0.000 0.530 156 L N -0.708 120.501 121.223 -0.023 0.000 2.515 156 L HA 0.345 4.685 4.340 -0.000 0.000 0.202 156 L C 2.347 179.207 176.870 -0.016 0.000 1.056 156 L CA 1.136 55.964 54.840 -0.021 0.000 0.847 156 L CB 0.247 42.289 42.059 -0.028 0.000 1.131 156 L HN 0.536 nan 8.230 nan 0.000 0.484 157 V N -4.845 115.057 119.914 -0.019 0.000 3.382 157 V HA 0.397 4.517 4.120 -0.000 0.000 0.296 157 V C 0.328 176.417 176.094 -0.009 0.000 1.529 157 V CA 0.234 62.527 62.300 -0.012 0.000 1.048 157 V CB 0.181 31.998 31.823 -0.011 0.000 0.878 157 V HN 0.316 nan 8.190 nan 0.000 0.442 158 S N 0.000 115.691 115.700 -0.014 0.000 2.498 158 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 158 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 158 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 158 S HN 0.000 nan 8.310 nan 0.000 0.517