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 2vvp_1_D DATA FIRST_RESID 2 DATA SEQUENCE SGMRVYLGAD HAGYELKQRI IEHLKQTGHE PIDCGALRYD ADDDYPAFCI DATA SEQUENCE AAATRTVADP GSLGIVLGGS GNGEQIAANK VPGARCALAW SVQTAALARE DATA SEQUENCE HNNAQLIGIG GRMHTVAEAL AIVDAFVTTP WSKAQRHQRR IDILAEYERT DATA SEQUENCE HEAPPVP 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 0.000 174.610 174.600 0.017 0.000 1.055 2 S CA 0.000 58.200 58.200 0.001 0.000 1.107 2 S CB 0.000 63.183 63.200 -0.029 0.000 0.593 3 G N 3.554 112.321 108.800 -0.056 0.000 2.398 3 G HA2 0.457 4.418 3.960 0.001 0.000 0.246 3 G HA3 0.457 4.418 3.960 0.001 0.000 0.246 3 G C -0.309 174.658 174.900 0.111 0.000 1.289 3 G CA 0.233 45.288 45.100 -0.075 0.000 0.869 3 G HN 0.270 nan 8.290 nan 0.000 0.543 4 M N 1.349 121.158 119.600 0.348 0.000 2.456 4 M HA 0.406 4.887 4.480 0.001 0.000 0.324 4 M C 0.169 176.503 176.300 0.057 0.000 1.124 4 M CA -1.048 54.329 55.300 0.129 0.000 0.959 4 M CB 2.114 34.717 32.600 0.005 0.000 1.692 4 M HN 0.618 nan 8.290 nan 0.000 0.444 5 R N 1.381 121.869 120.500 -0.021 0.000 2.308 5 R HA 0.616 4.957 4.340 0.001 0.000 0.305 5 R C -1.574 174.636 176.300 -0.150 0.000 1.053 5 R CA -0.226 55.808 56.100 -0.111 0.000 0.957 5 R CB 0.648 30.867 30.300 -0.136 0.000 1.022 5 R HN 0.560 nan 8.270 nan 0.000 0.461 6 V N 5.875 125.661 119.914 -0.213 0.000 2.482 6 V HA 0.270 4.391 4.120 0.001 0.000 0.295 6 V C -1.193 174.784 176.094 -0.196 0.000 1.026 6 V CA -0.837 61.393 62.300 -0.116 0.000 0.856 6 V CB 1.295 33.104 31.823 -0.023 0.000 1.001 6 V HN 0.685 nan 8.190 nan 0.000 0.424 7 Y N 5.125 125.465 120.300 0.066 0.000 2.327 7 Y HA 0.649 5.200 4.550 0.001 0.000 0.336 7 Y C -0.045 175.893 175.900 0.064 0.000 1.035 7 Y CA -0.393 57.744 58.100 0.062 0.000 1.165 7 Y CB 1.252 39.749 38.460 0.061 0.000 1.181 7 Y HN 0.467 nan 8.280 nan 0.000 0.494 8 L N 2.990 124.321 121.223 0.181 0.000 2.346 8 L HA 0.859 5.199 4.340 0.001 0.000 0.274 8 L C 0.313 177.259 176.870 0.125 0.000 1.007 8 L CA -0.363 54.549 54.840 0.120 0.000 0.818 8 L CB 2.067 44.161 42.059 0.058 0.000 1.284 8 L HN 0.750 nan 8.230 nan 0.000 0.424 9 G N 1.029 109.895 108.800 0.109 0.000 2.620 9 G HA2 0.871 4.832 3.960 0.001 0.000 0.301 9 G HA3 0.871 4.832 3.960 0.001 0.000 0.301 9 G C -1.861 173.081 174.900 0.070 0.000 1.347 9 G CA -0.348 44.830 45.100 0.130 0.000 0.971 9 G HN 0.821 nan 8.290 nan 0.000 0.488 10 A N 1.488 124.295 122.820 -0.021 0.000 2.594 10 A HA 0.724 5.044 4.320 0.001 0.000 0.296 10 A C -0.797 176.637 177.584 -0.250 0.000 1.061 10 A CA -0.574 51.425 52.037 -0.064 0.000 0.689 10 A CB 1.629 20.599 19.000 -0.050 0.000 1.280 10 A HN 0.941 nan 8.150 nan 0.000 0.406 11 D N 0.063 120.409 120.400 -0.089 0.000 2.478 11 D HA 0.174 4.815 4.640 0.001 0.000 0.274 11 D C 1.423 177.633 176.300 -0.149 0.000 1.234 11 D CA 0.302 54.230 54.000 -0.121 0.000 1.069 11 D CB -0.121 40.695 40.800 0.026 0.000 1.113 11 D HN 0.732 nan 8.370 nan 0.000 0.571 12 H N -1.253 117.777 119.070 -0.065 0.000 2.390 12 H HA -0.127 4.429 4.556 0.001 0.000 0.298 12 H C 1.468 176.880 175.328 0.139 0.000 1.106 12 H CA 1.719 57.706 56.048 -0.101 0.000 1.297 12 H CB -0.678 28.813 29.762 -0.452 0.000 1.375 12 H HN 0.444 nan 8.280 nan 0.000 0.509 13 A N 0.958 123.586 122.820 -0.320 0.000 2.119 13 A HA 0.115 4.435 4.320 0.001 0.000 0.217 13 A C 2.558 180.151 177.584 0.014 0.000 1.153 13 A CA 0.948 52.952 52.037 -0.056 0.000 0.692 13 A CB -0.574 18.329 19.000 -0.162 0.000 0.799 13 A HN 0.610 nan 8.150 nan 0.000 0.458 14 G N -2.819 105.979 108.800 -0.003 0.000 3.159 14 G HA2 0.171 4.132 3.960 0.001 0.000 0.232 14 G HA3 0.171 4.132 3.960 0.001 0.000 0.232 14 G C 1.006 175.936 174.900 0.050 0.000 1.116 14 G CA 0.515 45.625 45.100 0.017 0.000 0.767 14 G HN 0.451 nan 8.290 nan 0.000 0.547 15 Y N 1.730 122.032 120.300 0.003 0.000 2.114 15 Y HA -0.136 4.414 4.550 0.001 0.000 0.284 15 Y C 2.546 178.465 175.900 0.032 0.000 1.143 15 Y CA 2.050 60.159 58.100 0.015 0.000 1.135 15 Y CB 0.250 38.763 38.460 0.087 0.000 0.980 15 Y HN 0.174 nan 8.280 nan 0.000 0.499 16 E N 0.069 120.301 120.200 0.053 0.000 2.077 16 E HA -0.198 4.153 4.350 0.001 0.000 0.193 16 E C 2.200 178.736 176.600 -0.106 0.000 0.989 16 E CA 1.250 57.615 56.400 -0.058 0.000 0.800 16 E CB -0.755 28.983 29.700 0.064 0.000 0.746 16 E HN 0.474 nan 8.360 nan 0.000 0.452 17 L N 1.880 123.073 121.223 -0.051 0.000 2.046 17 L HA -0.153 4.188 4.340 0.001 0.000 0.208 17 L C 2.348 179.171 176.870 -0.079 0.000 1.077 17 L CA 1.873 56.684 54.840 -0.048 0.000 0.747 17 L CB -0.507 41.543 42.059 -0.014 0.000 0.896 17 L HN -0.018 nan 8.230 nan 0.000 0.432 18 K N -1.190 119.144 120.400 -0.111 0.000 2.032 18 K HA -0.240 4.081 4.320 0.001 0.000 0.209 18 K C 2.033 178.546 176.600 -0.146 0.000 1.048 18 K CA 1.743 57.959 56.287 -0.119 0.000 0.927 18 K CB -0.069 32.349 32.500 -0.136 0.000 0.712 18 K HN 0.361 nan 8.250 nan 0.000 0.441 19 Q N 0.601 120.249 119.800 -0.252 0.000 2.084 19 Q HA -0.142 4.199 4.340 0.001 0.000 0.202 19 Q C 2.150 178.090 176.000 -0.100 0.000 0.978 19 Q CA 1.529 57.204 55.803 -0.213 0.000 0.844 19 Q CB -0.324 28.226 28.738 -0.313 0.000 0.898 19 Q HN 0.385 nan 8.270 nan 0.000 0.426 20 R N 0.064 120.514 120.500 -0.083 0.000 2.081 20 R HA -0.024 4.317 4.340 0.001 0.000 0.235 20 R C 2.429 178.734 176.300 0.008 0.000 1.131 20 R CA 1.124 57.205 56.100 -0.033 0.000 0.960 20 R CB -0.352 29.924 30.300 -0.039 0.000 0.856 20 R HN 0.246 nan 8.270 nan 0.000 0.436 21 I N 0.465 121.034 120.570 -0.002 0.000 2.252 21 I HA -0.261 3.910 4.170 0.001 0.000 0.245 21 I C 2.183 178.342 176.117 0.069 0.000 1.102 21 I CA 1.202 62.531 61.300 0.049 0.000 1.385 21 I CB -0.226 37.785 38.000 0.019 0.000 1.064 21 I HN 0.124 nan 8.210 nan 0.000 0.414 22 I N 0.712 121.292 120.570 0.017 0.000 2.118 22 I HA -0.327 3.844 4.170 0.001 0.000 0.241 22 I C 2.652 178.785 176.117 0.027 0.000 1.070 22 I CA 1.562 62.869 61.300 0.012 0.000 1.327 22 I CB -0.316 37.674 38.000 -0.017 0.000 1.034 22 I HN 0.226 nan 8.210 nan 0.000 0.405 23 E N 0.465 120.682 120.200 0.029 0.000 2.077 23 E HA -0.309 4.042 4.350 0.001 0.000 0.193 23 E C 2.098 178.738 176.600 0.066 0.000 0.989 23 E CA 1.753 58.174 56.400 0.036 0.000 0.800 23 E CB -0.263 29.456 29.700 0.031 0.000 0.746 23 E HN 0.522 nan 8.360 nan 0.000 0.452 24 H N -0.221 118.850 119.070 0.002 0.000 2.353 24 H HA -0.030 4.527 4.556 0.001 0.000 0.300 24 H C 1.947 177.301 175.328 0.044 0.000 1.090 24 H CA 2.049 58.107 56.048 0.016 0.000 1.327 24 H CB -0.295 29.473 29.762 0.010 0.000 1.383 24 H HN 0.203 nan 8.280 nan 0.000 0.508 25 L N 0.044 121.272 121.223 0.008 0.000 2.083 25 L HA -0.165 4.175 4.340 0.001 0.000 0.209 25 L C 2.553 179.425 176.870 0.003 0.000 1.083 25 L CA 1.488 56.336 54.840 0.013 0.000 0.752 25 L CB -0.332 41.761 42.059 0.056 0.000 0.899 25 L HN 0.274 nan 8.230 nan 0.000 0.433 26 K N -0.441 119.952 120.400 -0.011 0.000 2.032 26 K HA -0.202 4.118 4.320 0.001 0.000 0.209 26 K C 2.167 178.731 176.600 -0.060 0.000 1.048 26 K CA 1.226 57.497 56.287 -0.027 0.000 0.927 26 K CB -0.127 32.364 32.500 -0.016 0.000 0.712 26 K HN 0.291 nan 8.250 nan 0.000 0.441 27 Q N -0.160 119.597 119.800 -0.071 0.000 2.291 27 Q HA -0.083 4.257 4.340 0.001 0.000 0.205 27 Q C 1.634 177.557 176.000 -0.127 0.000 0.970 27 Q CA 1.581 57.335 55.803 -0.082 0.000 0.876 27 Q CB 0.027 28.733 28.738 -0.053 0.000 0.935 27 Q HN 0.472 nan 8.270 nan 0.000 0.455 28 T N -4.178 110.266 114.554 -0.184 0.000 3.145 28 T HA 0.433 4.783 4.350 0.001 0.000 0.255 28 T C 1.058 175.592 174.700 -0.277 0.000 1.039 28 T CA 0.395 62.381 62.100 -0.190 0.000 0.928 28 T CB 0.636 69.369 68.868 -0.224 0.000 1.029 28 T HN 0.327 nan 8.240 nan 0.000 0.554 29 G N 1.258 109.897 108.800 -0.269 0.000 2.141 29 G HA2 -0.177 3.783 3.960 0.001 0.000 0.231 29 G HA3 -0.177 3.783 3.960 0.001 0.000 0.231 29 G C -0.081 174.538 174.900 -0.468 0.000 0.984 29 G CA -0.179 44.713 45.100 -0.346 0.000 0.660 29 G HN 0.684 nan 8.290 nan 0.000 0.525 30 H N -0.142 118.879 119.070 -0.081 0.000 2.585 30 H HA 0.610 5.166 4.556 0.001 0.000 0.338 30 H C -0.161 175.124 175.328 -0.071 0.000 1.295 30 H CA -0.332 55.672 56.048 -0.073 0.000 1.356 30 H CB 1.391 31.110 29.762 -0.072 0.000 1.736 30 H HN 0.284 nan 8.280 nan 0.000 0.629 31 E N 2.456 122.692 120.200 0.061 0.000 2.489 31 E HA 0.229 4.579 4.350 0.001 0.000 0.232 31 E C -2.662 173.900 176.600 -0.063 0.000 0.990 31 E CA -2.032 54.355 56.400 -0.021 0.000 0.768 31 E CB 0.897 30.568 29.700 -0.048 0.000 1.270 31 E HN 0.293 nan 8.360 nan 0.000 0.423 32 P HA 0.211 nan 4.420 nan 0.000 0.280 32 P C -0.417 176.833 177.300 -0.082 0.000 1.244 32 P CA -0.080 62.984 63.100 -0.059 0.000 0.784 32 P CB 1.154 32.845 31.700 -0.015 0.000 0.913 33 I N 2.372 122.871 120.570 -0.118 0.000 2.410 33 I HA 0.224 4.395 4.170 0.001 0.000 0.286 33 I C 0.082 176.227 176.117 0.047 0.000 1.009 33 I CA -0.636 60.626 61.300 -0.064 0.000 1.111 33 I CB 1.825 39.721 38.000 -0.172 0.000 1.262 33 I HN 0.174 nan 8.210 nan 0.000 0.443 34 D N 5.454 125.893 120.400 0.065 0.000 2.339 34 D HA 0.191 4.831 4.640 0.001 0.000 0.241 34 D C 0.489 176.867 176.300 0.130 0.000 1.183 34 D CA -0.294 53.756 54.000 0.083 0.000 0.859 34 D CB 1.251 42.084 40.800 0.054 0.000 1.067 34 D HN 0.538 nan 8.370 nan 0.000 0.484 35 C N 3.195 122.593 119.300 0.164 0.000 2.626 35 C HA 0.530 4.991 4.460 0.001 0.000 0.266 35 C C 1.222 176.353 174.990 0.235 0.000 1.317 35 C CA 0.387 59.522 59.018 0.195 0.000 1.716 35 C CB -1.424 26.441 27.740 0.209 0.000 1.819 35 C HN 0.852 nan 8.230 nan 0.000 0.578 36 G N 0.103 109.003 108.800 0.166 0.000 2.619 36 G HA2 0.357 4.318 3.960 0.001 0.000 0.686 36 G HA3 0.357 4.318 3.960 0.001 0.000 0.686 36 G C -0.501 174.247 174.900 -0.253 0.000 1.256 36 G CA -0.518 44.644 45.100 0.102 0.000 0.826 36 G HN 0.791 nan 8.290 nan 0.000 0.619 37 A N -0.280 122.092 122.820 -0.747 0.000 2.425 37 A HA 0.664 4.984 4.320 0.001 0.000 0.249 37 A C 1.524 179.132 177.584 0.039 0.000 1.084 37 A CA 0.325 52.066 52.037 -0.494 0.000 0.781 37 A CB 0.400 19.027 19.000 -0.622 0.000 1.019 37 A HN 1.328 nan 8.150 nan 0.000 0.490 38 L N 0.877 122.162 121.223 0.102 0.000 2.509 38 L HA 0.178 4.518 4.340 0.001 0.000 0.222 38 L C 1.390 178.390 176.870 0.216 0.000 1.123 38 L CA 0.626 55.579 54.840 0.188 0.000 0.856 38 L CB -0.170 41.968 42.059 0.131 0.000 0.985 38 L HN 0.707 nan 8.230 nan 0.000 0.456 39 R N -1.140 119.350 120.500 -0.017 0.000 2.774 39 R HA 0.203 4.543 4.340 0.001 0.000 0.272 39 R C -1.543 174.361 176.300 -0.659 0.000 1.000 39 R CA -0.796 55.151 56.100 -0.254 0.000 0.906 39 R CB 2.030 32.282 30.300 -0.080 0.000 1.227 39 R HN -0.194 nan 8.270 nan 0.000 0.468 40 Y N 2.093 121.857 120.300 -0.894 0.000 2.496 40 Y HA 0.084 4.635 4.550 0.001 0.000 0.334 40 Y C -0.638 175.101 175.900 -0.268 0.000 1.080 40 Y CA 0.468 58.192 58.100 -0.627 0.000 1.355 40 Y CB 0.536 38.763 38.460 -0.389 0.000 1.193 40 Y HN 0.405 nan 8.280 nan 0.000 0.523 41 D N 5.287 125.312 120.400 -0.624 0.000 2.473 41 D HA 0.294 4.934 4.640 0.001 0.000 0.253 41 D C 0.426 176.255 176.300 -0.784 0.000 1.233 41 D CA 0.020 53.725 54.000 -0.491 0.000 0.908 41 D CB 1.427 42.100 40.800 -0.212 0.000 1.170 41 D HN 0.736 nan 8.370 nan 0.000 0.558 42 A N 3.492 125.740 122.820 -0.953 0.000 2.084 42 A HA -0.171 4.150 4.320 0.001 0.000 0.221 42 A C 1.311 178.320 177.584 -0.959 0.000 1.161 42 A CA 1.352 52.815 52.037 -0.958 0.000 0.653 42 A CB -0.003 18.826 19.000 -0.284 0.000 0.802 42 A HN 0.552 nan 8.150 nan 0.000 0.457 43 D N -0.064 120.025 120.400 -0.517 0.000 2.349 43 D HA 0.049 4.689 4.640 0.001 0.000 0.214 43 D C -0.049 176.178 176.300 -0.122 0.000 1.063 43 D CA 0.280 54.104 54.000 -0.294 0.000 0.847 43 D CB -0.085 40.624 40.800 -0.152 0.000 0.933 43 D HN 0.681 nan 8.370 nan 0.000 0.513 44 D N 0.311 120.687 120.400 -0.041 0.000 2.371 44 D HA 0.090 4.731 4.640 0.001 0.000 0.242 44 D C -0.189 176.283 176.300 0.287 0.000 1.218 44 D CA -0.089 54.010 54.000 0.165 0.000 0.945 44 D CB 0.817 41.758 40.800 0.235 0.000 1.137 44 D HN -0.305 nan 8.370 nan 0.000 0.464 45 D N -0.268 120.262 120.400 0.217 0.000 2.381 45 D HA 0.086 4.726 4.640 0.001 0.000 0.235 45 D C 0.496 176.846 176.300 0.084 0.000 1.068 45 D CA -0.506 53.535 54.000 0.068 0.000 0.832 45 D CB 0.797 41.544 40.800 -0.088 0.000 1.101 45 D HN 0.532 nan 8.370 nan 0.000 0.515 46 Y N 2.141 122.543 120.300 0.170 0.000 2.256 46 Y HA 0.007 4.558 4.550 0.001 0.000 0.288 46 Y C -1.138 174.844 175.900 0.137 0.000 1.155 46 Y CA 0.700 58.931 58.100 0.219 0.000 1.203 46 Y CB -1.917 36.606 38.460 0.105 0.000 0.980 46 Y HN 0.264 nan 8.280 nan 0.000 0.530 47 P HA -0.240 nan 4.420 nan 0.000 0.215 47 P C 1.839 179.075 177.300 -0.107 0.000 1.157 47 P CA 2.769 65.766 63.100 -0.173 0.000 0.874 47 P CB -0.221 31.295 31.700 -0.306 0.000 0.790 48 A N -1.304 121.356 122.820 -0.268 0.000 1.908 48 A HA -0.215 4.105 4.320 0.001 0.000 0.218 48 A C 2.013 179.445 177.584 -0.252 0.000 1.181 48 A CA 1.730 53.566 52.037 -0.334 0.000 0.627 48 A CB -1.881 16.793 19.000 -0.543 0.000 0.818 48 A HN 0.149 nan 8.150 nan 0.000 0.445 49 F N -0.422 119.549 119.950 0.036 0.000 2.186 49 F HA -0.185 4.343 4.527 0.001 0.000 0.299 49 F C 2.659 178.498 175.800 0.064 0.000 1.090 49 F CA 0.994 59.029 58.000 0.058 0.000 1.307 49 F CB -0.732 38.315 39.000 0.079 0.000 1.019 49 F HN 0.242 nan 8.300 nan 0.000 0.489 50 C N 0.368 119.820 119.300 0.252 0.000 2.466 50 C HA -0.077 4.384 4.460 0.001 0.000 0.278 50 C C 2.734 177.785 174.990 0.101 0.000 1.288 50 C CA 0.290 59.413 59.018 0.175 0.000 1.722 50 C CB -1.079 26.781 27.740 0.200 0.000 2.017 50 C HN 0.419 nan 8.230 nan 0.000 0.488 51 I N 1.894 122.503 120.570 0.064 0.000 2.208 51 I HA -0.236 3.935 4.170 0.001 0.000 0.245 51 I C 2.800 178.922 176.117 0.009 0.000 1.097 51 I CA 1.642 62.954 61.300 0.021 0.000 1.363 51 I CB -0.604 37.389 38.000 -0.012 0.000 1.051 51 I HN 0.290 nan 8.210 nan 0.000 0.413 52 A N 0.845 123.676 122.820 0.018 0.000 1.865 52 A HA -0.226 4.094 4.320 0.001 0.000 0.217 52 A C 2.564 180.150 177.584 0.003 0.000 1.191 52 A CA 2.181 54.226 52.037 0.014 0.000 0.623 52 A CB -1.032 18.002 19.000 0.056 0.000 0.826 52 A HN 0.436 nan 8.150 nan 0.000 0.444 53 A N -0.371 122.485 122.820 0.060 0.000 1.902 53 A HA 0.154 4.474 4.320 0.001 0.000 0.217 53 A C 2.519 180.102 177.584 -0.002 0.000 1.181 53 A CA 2.265 54.341 52.037 0.066 0.000 0.623 53 A CB -1.042 18.041 19.000 0.138 0.000 0.818 53 A HN 1.111 nan 8.150 nan 0.000 0.443 54 A N -1.145 121.683 122.820 0.014 0.000 1.898 54 A HA -0.050 4.271 4.320 0.001 0.000 0.216 54 A C 2.303 179.858 177.584 -0.048 0.000 1.181 54 A CA 2.219 54.256 52.037 0.001 0.000 0.620 54 A CB -1.197 17.816 19.000 0.020 0.000 0.819 54 A HN 0.427 nan 8.150 nan 0.000 0.442 55 T N -0.211 114.305 114.554 -0.062 0.000 2.708 55 T HA -0.129 4.222 4.350 0.001 0.000 0.266 55 T C 2.065 176.672 174.700 -0.154 0.000 1.037 55 T CA 1.543 63.594 62.100 -0.081 0.000 1.146 55 T CB -0.233 68.597 68.868 -0.063 0.000 0.865 55 T HN 0.510 nan 8.240 nan 0.000 0.435 56 R N 0.573 120.915 120.500 -0.262 0.000 2.081 56 R HA -0.052 4.288 4.340 0.001 0.000 0.235 56 R C 2.758 178.686 176.300 -0.620 0.000 1.131 56 R CA 1.572 57.358 56.100 -0.524 0.000 0.960 56 R CB -0.716 29.096 30.300 -0.812 0.000 0.856 56 R HN 0.319 nan 8.270 nan 0.000 0.436 57 T N 0.831 115.122 114.554 -0.439 0.000 2.674 57 T HA -0.111 4.240 4.350 0.001 0.000 0.265 57 T C 2.025 176.698 174.700 -0.045 0.000 1.039 57 T CA 1.459 63.492 62.100 -0.111 0.000 1.150 57 T CB -0.224 68.681 68.868 0.062 0.000 0.864 57 T HN -0.007 nan 8.240 nan 0.000 0.427 58 V N 1.725 121.605 119.914 -0.057 0.000 2.392 58 V HA -0.149 3.971 4.120 0.001 0.000 0.249 58 V C 2.753 178.827 176.094 -0.034 0.000 1.059 58 V CA 1.659 63.940 62.300 -0.033 0.000 1.051 58 V CB -1.062 30.742 31.823 -0.031 0.000 0.658 58 V HN 0.546 nan 8.190 nan 0.000 0.455 59 A N -0.840 121.943 122.820 -0.062 0.000 2.206 59 A HA -0.061 4.260 4.320 0.001 0.000 0.211 59 A C 1.207 178.781 177.584 -0.016 0.000 1.158 59 A CA 1.100 53.111 52.037 -0.044 0.000 0.761 59 A CB -0.210 18.752 19.000 -0.064 0.000 0.801 59 A HN 0.502 nan 8.150 nan 0.000 0.473 60 D N -0.124 120.277 120.400 0.003 0.000 2.502 60 D HA 0.321 4.962 4.640 0.001 0.000 0.301 60 D C -3.022 173.326 176.300 0.080 0.000 1.202 60 D CA -2.352 51.691 54.000 0.072 0.000 0.878 60 D CB 0.662 41.567 40.800 0.174 0.000 1.062 60 D HN 0.015 nan 8.370 nan 0.000 0.499 61 P HA 0.244 nan 4.420 nan 0.000 0.266 61 P C 1.036 178.364 177.300 0.046 0.000 1.195 61 P CA 0.612 63.734 63.100 0.037 0.000 0.768 61 P CB 0.954 32.668 31.700 0.023 0.000 0.838 62 G N 1.398 110.220 108.800 0.037 0.000 2.258 62 G HA2 -0.243 3.718 3.960 0.001 0.000 0.233 62 G HA3 -0.243 3.718 3.960 0.001 0.000 0.233 62 G C 0.435 175.357 174.900 0.037 0.000 1.006 62 G CA 0.276 45.396 45.100 0.033 0.000 0.620 62 G HN 0.840 nan 8.290 nan 0.000 0.511 63 S N 0.374 116.122 115.700 0.080 0.000 2.614 63 S HA 0.784 5.255 4.470 0.001 0.000 0.265 63 S C 0.291 174.949 174.600 0.098 0.000 1.303 63 S CA -0.214 58.053 58.200 0.112 0.000 1.000 63 S CB 1.690 65.066 63.200 0.293 0.000 0.935 63 S HN 0.789 nan 8.310 nan 0.000 0.551 64 L N 0.192 121.474 121.223 0.098 0.000 2.279 64 L HA 0.859 5.200 4.340 0.001 0.000 0.262 64 L C 0.474 177.504 176.870 0.267 0.000 1.019 64 L CA -0.927 53.993 54.840 0.133 0.000 0.823 64 L CB 2.208 44.235 42.059 -0.054 0.000 1.358 64 L HN 0.942 nan 8.230 nan 0.000 0.432 65 G N 0.483 109.491 108.800 0.347 0.000 2.659 65 G HA2 0.773 4.734 3.960 0.001 0.000 0.296 65 G HA3 0.773 4.734 3.960 0.001 0.000 0.296 65 G C -1.593 173.426 174.900 0.198 0.000 1.369 65 G CA -0.368 44.899 45.100 0.278 0.000 0.937 65 G HN 0.378 nan 8.290 nan 0.000 0.485 66 I N 0.999 121.637 120.570 0.113 0.000 2.534 66 I HA 0.428 4.598 4.170 0.001 0.000 0.288 66 I C -0.333 175.793 176.117 0.014 0.000 1.077 66 I CA -1.240 60.055 61.300 -0.008 0.000 1.051 66 I CB 2.320 40.312 38.000 -0.013 0.000 1.234 66 I HN 0.424 nan 8.210 nan 0.000 0.425 67 V N 5.024 124.929 119.914 -0.016 0.000 2.495 67 V HA 0.678 4.798 4.120 0.001 0.000 0.298 67 V C -0.955 175.131 176.094 -0.013 0.000 1.031 67 V CA -0.580 61.729 62.300 0.016 0.000 0.871 67 V CB 1.914 33.762 31.823 0.042 0.000 0.988 67 V HN 0.427 nan 8.190 nan 0.000 0.432 68 L N 4.467 125.688 121.223 -0.004 0.000 2.381 68 L HA 1.049 5.389 4.340 0.001 0.000 0.268 68 L C 0.522 177.371 176.870 -0.035 0.000 0.997 68 L CA 0.190 55.016 54.840 -0.023 0.000 0.818 68 L CB 1.238 43.284 42.059 -0.020 0.000 1.310 68 L HN 1.109 nan 8.230 nan 0.000 0.416 69 G N 0.040 108.801 108.800 -0.065 0.000 2.815 69 G HA2 0.490 4.451 3.960 0.001 0.000 0.305 69 G HA3 0.490 4.451 3.960 0.001 0.000 0.305 69 G C 0.472 175.316 174.900 -0.095 0.000 1.277 69 G CA 0.116 45.150 45.100 -0.110 0.000 0.795 69 G HN 0.678 nan 8.290 nan 0.000 0.528 70 G N -0.090 108.641 108.800 -0.115 0.000 2.459 70 G HA2 -0.027 3.933 3.960 0.001 0.000 0.217 70 G HA3 -0.027 3.933 3.960 0.001 0.000 0.217 70 G C 1.915 176.771 174.900 -0.073 0.000 1.183 70 G CA 2.784 47.841 45.100 -0.072 0.000 0.776 70 G HN 1.489 nan 8.290 nan 0.000 0.552 71 S N -1.687 113.953 115.700 -0.099 0.000 2.506 71 S HA 0.398 4.868 4.470 0.001 0.000 0.219 71 S C 1.934 176.489 174.600 -0.075 0.000 1.031 71 S CA 0.970 59.115 58.200 -0.091 0.000 0.911 71 S CB 0.423 63.562 63.200 -0.102 0.000 0.812 71 S HN 1.651 nan 8.310 nan 0.000 0.497 72 G N 1.916 110.652 108.800 -0.108 0.000 2.199 72 G HA2 -0.313 3.648 3.960 0.001 0.000 0.254 72 G HA3 -0.313 3.648 3.960 0.001 0.000 0.254 72 G C 0.934 175.767 174.900 -0.111 0.000 0.982 72 G CA 0.443 45.487 45.100 -0.092 0.000 0.632 72 G HN 0.452 nan 8.290 nan 0.000 0.529 73 N N 0.891 119.513 118.700 -0.131 0.000 2.173 73 N HA -0.029 4.711 4.740 0.001 0.000 0.184 73 N C 2.432 177.859 175.510 -0.139 0.000 1.025 73 N CA 1.800 54.786 53.050 -0.107 0.000 0.852 73 N CB -0.830 37.605 38.487 -0.087 0.000 0.998 73 N HN 0.499 nan 8.380 nan 0.000 0.427 74 G N 0.988 109.624 108.800 -0.273 0.000 2.450 74 G HA2 -0.230 3.731 3.960 0.001 0.000 0.220 74 G HA3 -0.230 3.731 3.960 0.001 0.000 0.220 74 G C 1.491 176.241 174.900 -0.250 0.000 1.130 74 G CA 0.848 45.740 45.100 -0.347 0.000 0.760 74 G HN 0.313 nan 8.290 nan 0.000 0.557 75 E N 0.580 120.585 120.200 -0.325 0.000 2.028 75 E HA -0.110 4.241 4.350 0.001 0.000 0.191 75 E C 2.626 179.233 176.600 0.012 0.000 0.988 75 E CA 1.604 57.957 56.400 -0.078 0.000 0.799 75 E CB -0.334 29.308 29.700 -0.098 0.000 0.755 75 E HN 0.675 nan 8.360 nan 0.000 0.447 76 Q N 0.727 120.513 119.800 -0.023 0.000 2.124 76 Q HA -0.099 4.241 4.340 0.001 0.000 0.202 76 Q C 1.950 177.966 176.000 0.027 0.000 0.977 76 Q CA 1.467 57.271 55.803 0.001 0.000 0.850 76 Q CB -0.625 28.105 28.738 -0.013 0.000 0.901 76 Q HN 0.319 nan 8.270 nan 0.000 0.429 77 I N 1.122 121.711 120.570 0.031 0.000 2.163 77 I HA -0.290 3.881 4.170 0.001 0.000 0.243 77 I C 2.477 178.643 176.117 0.082 0.000 1.085 77 I CA 1.237 62.570 61.300 0.055 0.000 1.347 77 I CB -0.599 37.438 38.000 0.060 0.000 1.044 77 I HN 0.421 nan 8.210 nan 0.000 0.408 78 A N 0.683 123.578 122.820 0.126 0.000 1.877 78 A HA -0.171 4.149 4.320 0.001 0.000 0.216 78 A C 2.554 180.188 177.584 0.082 0.000 1.186 78 A CA 1.882 53.995 52.037 0.127 0.000 0.620 78 A CB -0.947 18.179 19.000 0.210 0.000 0.822 78 A HN 0.432 nan 8.150 nan 0.000 0.443 79 A N 0.202 123.068 122.820 0.076 0.000 1.908 79 A HA -0.215 4.105 4.320 0.001 0.000 0.218 79 A C 1.867 179.477 177.584 0.043 0.000 1.181 79 A CA 1.778 53.848 52.037 0.054 0.000 0.627 79 A CB -0.653 18.374 19.000 0.045 0.000 0.818 79 A HN 0.550 nan 8.150 nan 0.000 0.445 80 N N -0.281 118.446 118.700 0.045 0.000 2.520 80 N HA -0.069 4.671 4.740 0.001 0.000 0.185 80 N C 1.114 176.655 175.510 0.053 0.000 1.068 80 N CA 0.674 53.750 53.050 0.045 0.000 0.911 80 N CB -0.065 38.449 38.487 0.045 0.000 0.961 80 N HN 0.335 nan 8.380 nan 0.000 0.446 81 K N 0.521 120.953 120.400 0.052 0.000 2.365 81 K HA 0.087 4.408 4.320 0.001 0.000 0.199 81 K C 0.335 176.959 176.600 0.040 0.000 1.045 81 K CA 0.019 56.337 56.287 0.051 0.000 0.962 81 K CB -0.187 32.339 32.500 0.042 0.000 0.759 81 K HN -0.022 nan 8.250 nan 0.000 0.469 82 V N 4.387 124.319 119.914 0.030 0.000 2.521 82 V HA 0.034 4.155 4.120 0.001 0.000 0.286 82 V C -2.217 173.886 176.094 0.016 0.000 1.034 82 V CA -1.441 60.869 62.300 0.016 0.000 1.045 82 V CB 0.330 32.158 31.823 0.007 0.000 0.974 82 V HN 0.041 nan 8.190 nan 0.000 0.480 83 P HA 0.151 nan 4.420 nan 0.000 0.261 83 P C 0.987 178.284 177.300 -0.004 0.000 1.183 83 P CA 1.499 64.603 63.100 0.006 0.000 0.761 83 P CB 0.402 32.103 31.700 0.002 0.000 0.785 84 G N 2.109 110.905 108.800 -0.007 0.000 2.199 84 G HA2 -0.198 3.763 3.960 0.001 0.000 0.254 84 G HA3 -0.198 3.763 3.960 0.001 0.000 0.254 84 G C 0.412 175.304 174.900 -0.013 0.000 0.982 84 G CA 0.007 45.099 45.100 -0.014 0.000 0.632 84 G HN 0.858 nan 8.290 nan 0.000 0.529 85 A N 0.173 122.992 122.820 -0.002 0.000 2.354 85 A HA 0.791 5.111 4.320 0.001 0.000 0.269 85 A C 0.555 178.142 177.584 0.005 0.000 1.109 85 A CA -0.014 52.025 52.037 0.004 0.000 0.800 85 A CB 0.415 19.423 19.000 0.014 0.000 1.045 85 A HN 0.495 nan 8.150 nan 0.000 0.489 86 R N 1.221 121.721 120.500 0.001 0.000 2.422 86 R HA 0.401 4.741 4.340 0.001 0.000 0.307 86 R C -1.572 174.737 176.300 0.015 0.000 1.004 86 R CA -0.231 55.869 56.100 0.000 0.000 0.882 86 R CB 1.529 31.811 30.300 -0.030 0.000 1.164 86 R HN 0.633 nan 8.270 nan 0.000 0.489 87 C N 3.526 122.835 119.300 0.015 0.000 2.293 87 C HA 0.704 5.165 4.460 0.001 0.000 0.323 87 C C 0.589 175.576 174.990 -0.005 0.000 1.240 87 C CA -0.281 58.739 59.018 0.004 0.000 1.497 87 C CB -0.164 27.579 27.740 0.005 0.000 2.171 87 C HN 0.924 nan 8.230 nan 0.000 0.465 88 A N 4.810 127.617 122.820 -0.021 0.000 2.304 88 A HA 0.664 4.985 4.320 0.001 0.000 0.271 88 A C -0.643 176.922 177.584 -0.031 0.000 1.091 88 A CA -0.478 51.551 52.037 -0.014 0.000 0.812 88 A CB 0.431 19.424 19.000 -0.012 0.000 1.056 88 A HN 0.975 nan 8.150 nan 0.000 0.489 89 L N 1.589 122.825 121.223 0.022 0.000 2.257 89 L HA 0.613 4.954 4.340 0.001 0.000 0.290 89 L C 0.317 177.246 176.870 0.098 0.000 1.044 89 L CA 0.072 54.943 54.840 0.052 0.000 0.810 89 L CB 0.742 42.855 42.059 0.091 0.000 1.193 89 L HN 0.708 nan 8.230 nan 0.000 0.425 90 A N 6.604 129.430 122.820 0.011 0.000 2.252 90 A HA 0.479 4.799 4.320 0.001 0.000 0.309 90 A C 0.079 177.697 177.584 0.057 0.000 1.285 90 A CA -0.566 51.441 52.037 -0.051 0.000 0.900 90 A CB 0.009 18.900 19.000 -0.182 0.000 1.157 90 A HN 0.949 nan 8.150 nan 0.000 0.536 91 W N 2.412 123.688 121.300 -0.040 0.000 2.702 91 W HA 0.396 5.056 4.660 0.001 0.000 0.369 91 W C -0.217 176.293 176.519 -0.016 0.000 0.987 91 W CA 0.328 57.699 57.345 0.044 0.000 1.702 91 W CB -1.001 28.534 29.460 0.124 0.000 1.138 91 W HN 0.898 nan 8.180 nan 0.000 0.552 92 S N -1.354 114.087 115.700 -0.433 0.000 2.587 92 S HA 0.338 4.808 4.470 0.001 0.000 0.269 92 S C 0.122 174.516 174.600 -0.343 0.000 1.154 92 S CA -0.385 57.553 58.200 -0.437 0.000 0.824 92 S CB 2.260 65.008 63.200 -0.754 0.000 1.118 92 S HN -0.200 nan 8.310 nan 0.000 0.462 93 V N 1.589 121.360 119.914 -0.239 0.000 2.343 93 V HA -0.190 3.931 4.120 0.001 0.000 0.247 93 V C 2.896 178.882 176.094 -0.180 0.000 1.051 93 V CA 2.501 64.702 62.300 -0.165 0.000 1.036 93 V CB -0.974 30.783 31.823 -0.109 0.000 0.654 93 V HN 0.968 nan 8.190 nan 0.000 0.451 94 Q N 0.128 119.786 119.800 -0.237 0.000 2.061 94 Q HA -0.244 4.097 4.340 0.001 0.000 0.204 94 Q C 2.378 178.226 176.000 -0.254 0.000 0.984 94 Q CA 2.621 58.288 55.803 -0.227 0.000 0.846 94 Q CB -0.210 28.376 28.738 -0.253 0.000 0.902 94 Q HN 0.839 nan 8.270 nan 0.000 0.421 95 T N -1.871 112.451 114.554 -0.385 0.000 2.867 95 T HA 0.024 4.375 4.350 0.001 0.000 0.268 95 T C 1.869 176.459 174.700 -0.184 0.000 1.057 95 T CA 0.969 62.871 62.100 -0.330 0.000 1.136 95 T CB -0.397 68.156 68.868 -0.525 0.000 0.874 95 T HN 0.342 nan 8.240 nan 0.000 0.466 96 A N 2.051 124.771 122.820 -0.165 0.000 1.877 96 A HA 0.297 4.618 4.320 0.001 0.000 0.216 96 A C 2.835 180.448 177.584 0.049 0.000 1.186 96 A CA 1.935 53.951 52.037 -0.035 0.000 0.620 96 A CB -1.437 17.551 19.000 -0.021 0.000 0.822 96 A HN 0.731 nan 8.150 nan 0.000 0.443 97 A N -0.375 122.436 122.820 -0.015 0.000 1.877 97 A HA -0.030 4.291 4.320 0.001 0.000 0.216 97 A C 2.174 179.757 177.584 -0.002 0.000 1.186 97 A CA 1.505 53.543 52.037 0.001 0.000 0.620 97 A CB -0.627 18.355 19.000 -0.031 0.000 0.822 97 A HN 0.462 nan 8.150 nan 0.000 0.443 98 L N -0.742 120.436 121.223 -0.075 0.000 2.141 98 L HA -0.176 4.165 4.340 0.001 0.000 0.209 98 L C 3.070 179.917 176.870 -0.037 0.000 1.094 98 L CA 0.845 55.600 54.840 -0.142 0.000 0.763 98 L CB -0.492 41.402 42.059 -0.274 0.000 0.908 98 L HN 0.448 nan 8.230 nan 0.000 0.437 99 A N -0.015 122.808 122.820 0.005 0.000 1.908 99 A HA -0.208 4.112 4.320 0.001 0.000 0.218 99 A C 2.388 180.039 177.584 0.110 0.000 1.181 99 A CA 1.468 53.542 52.037 0.062 0.000 0.627 99 A CB -0.346 18.702 19.000 0.080 0.000 0.818 99 A HN 0.264 nan 8.150 nan 0.000 0.445 100 R N -0.231 120.354 120.500 0.142 0.000 2.057 100 R HA -0.058 4.283 4.340 0.001 0.000 0.229 100 R C 2.006 178.457 176.300 0.252 0.000 1.136 100 R CA 1.558 57.745 56.100 0.144 0.000 0.952 100 R CB -0.986 29.367 30.300 0.088 0.000 0.848 100 R HN 0.749 nan 8.270 nan 0.000 0.430 101 E N -0.246 120.084 120.200 0.217 0.000 2.058 101 E HA -0.172 4.179 4.350 0.001 0.000 0.194 101 E C 2.048 178.849 176.600 0.336 0.000 0.997 101 E CA 1.232 57.797 56.400 0.276 0.000 0.801 101 E CB -0.103 29.726 29.700 0.214 0.000 0.746 101 E HN 0.575 nan 8.360 nan 0.000 0.450 102 H N -0.695 118.343 119.070 -0.054 0.000 2.388 102 H HA 0.132 4.689 4.556 0.001 0.000 0.304 102 H C 1.256 176.519 175.328 -0.108 0.000 1.049 102 H CA 0.699 56.493 56.048 -0.424 0.000 1.371 102 H CB 0.302 29.847 29.762 -0.363 0.000 1.436 102 H HN 0.113 nan 8.280 nan 0.000 0.544 103 N N 0.735 119.487 118.700 0.087 0.000 2.299 103 N HA -0.077 4.664 4.740 0.001 0.000 0.187 103 N C 0.148 175.529 175.510 -0.215 0.000 1.099 103 N CA -0.088 52.950 53.050 -0.020 0.000 0.867 103 N CB 0.352 38.845 38.487 0.010 0.000 0.974 103 N HN 0.131 nan 8.380 nan 0.000 0.477 104 N N 1.071 119.579 118.700 -0.321 0.000 2.716 104 N HA -0.220 4.521 4.740 0.001 0.000 0.250 104 N C -0.828 174.514 175.510 -0.280 0.000 1.033 104 N CA 0.515 53.202 53.050 -0.605 0.000 0.727 104 N CB -1.146 36.412 38.487 -1.548 0.000 0.950 104 N HN 0.385 nan 8.380 nan 0.000 0.541 105 A N 0.366 123.143 122.820 -0.072 0.000 2.492 105 A HA 0.208 4.528 4.320 0.001 0.000 0.254 105 A C 1.212 178.859 177.584 0.106 0.000 1.091 105 A CA 0.078 52.131 52.037 0.027 0.000 0.768 105 A CB 0.329 19.384 19.000 0.092 0.000 1.028 105 A HN 0.519 nan 8.150 nan 0.000 0.498 106 Q N 1.381 121.225 119.800 0.073 0.000 2.311 106 Q HA 0.223 4.564 4.340 0.001 0.000 0.203 106 Q C -0.458 175.734 176.000 0.320 0.000 0.954 106 Q CA 0.867 56.747 55.803 0.128 0.000 0.885 106 Q CB -0.142 28.632 28.738 0.061 0.000 0.963 106 Q HN 0.703 nan 8.270 nan 0.000 0.471 107 L N 0.190 121.559 121.223 0.244 0.000 2.354 107 L HA 0.562 4.902 4.340 0.001 0.000 0.264 107 L C -0.689 176.102 176.870 -0.133 0.000 1.008 107 L CA -1.087 53.836 54.840 0.138 0.000 0.819 107 L CB 1.985 44.081 42.059 0.062 0.000 1.339 107 L HN 0.041 nan 8.230 nan 0.000 0.420 108 I N -1.627 118.655 120.570 -0.479 0.000 2.689 108 I HA 0.911 5.082 4.170 0.001 0.000 0.299 108 I C 0.109 176.069 176.117 -0.262 0.000 1.059 108 I CA -0.724 60.297 61.300 -0.465 0.000 1.055 108 I CB 2.044 39.562 38.000 -0.803 0.000 1.243 108 I HN 0.529 nan 8.210 nan 0.000 0.425 109 G N 5.104 113.813 108.800 -0.153 0.000 2.400 109 G HA2 0.722 4.683 3.960 0.001 0.000 0.301 109 G HA3 0.722 4.683 3.960 0.001 0.000 0.301 109 G C -0.812 174.042 174.900 -0.076 0.000 1.154 109 G CA -0.667 44.377 45.100 -0.092 0.000 0.852 109 G HN 0.618 nan 8.290 nan 0.000 0.511 110 I N 0.823 121.365 120.570 -0.048 0.000 2.533 110 I HA 0.380 4.551 4.170 0.001 0.000 0.290 110 I C 0.556 176.700 176.117 0.044 0.000 1.056 110 I CA -0.987 60.319 61.300 0.010 0.000 1.057 110 I CB 2.533 40.517 38.000 -0.028 0.000 1.240 110 I HN 0.578 nan 8.210 nan 0.000 0.423 111 G N 3.174 112.042 108.800 0.113 0.000 2.356 111 G HA2 0.365 4.326 3.960 0.001 0.000 0.300 111 G HA3 0.365 4.326 3.960 0.001 0.000 0.300 111 G C 0.914 175.856 174.900 0.071 0.000 1.107 111 G CA -0.198 44.927 45.100 0.041 0.000 0.960 111 G HN 0.926 nan 8.290 nan 0.000 0.418 112 G N 2.125 110.942 108.800 0.029 0.000 2.443 112 G HA2 -0.165 3.796 3.960 0.001 0.000 0.219 112 G HA3 -0.165 3.796 3.960 0.001 0.000 0.219 112 G C 1.601 176.509 174.900 0.013 0.000 1.131 112 G CA 0.116 45.237 45.100 0.036 0.000 0.775 112 G HN 0.608 nan 8.290 nan 0.000 0.547 113 R N -0.574 119.913 120.500 -0.022 0.000 2.310 113 R HA 0.247 4.588 4.340 0.001 0.000 0.202 113 R C 1.572 177.813 176.300 -0.098 0.000 0.933 113 R CA 0.148 56.224 56.100 -0.040 0.000 1.054 113 R CB 0.090 30.371 30.300 -0.032 0.000 0.985 113 R HN 0.277 nan 8.270 nan 0.000 0.489 114 M N -0.639 118.848 119.600 -0.188 0.000 2.367 114 M HA 0.169 4.649 4.480 0.001 0.000 0.256 114 M C -0.061 175.884 176.300 -0.593 0.000 1.091 114 M CA 0.737 55.785 55.300 -0.420 0.000 1.049 114 M CB 0.315 32.547 32.600 -0.613 0.000 1.406 114 M HN 0.006 nan 8.290 nan 0.000 0.498 115 H N -0.330 118.746 119.070 0.010 0.000 2.928 115 H HA 0.369 4.925 4.556 0.001 0.000 0.371 115 H C -0.098 175.229 175.328 -0.002 0.000 1.186 115 H CA -0.631 55.423 56.048 0.011 0.000 1.134 115 H CB 1.220 30.988 29.762 0.011 0.000 1.824 115 H HN 0.028 nan 8.280 nan 0.000 0.554 116 T N -1.713 112.917 114.554 0.126 0.000 2.813 116 T HA 0.132 4.483 4.350 0.001 0.000 0.297 116 T C 1.630 176.357 174.700 0.045 0.000 1.036 116 T CA -0.575 61.561 62.100 0.060 0.000 1.044 116 T CB 0.608 69.498 68.868 0.036 0.000 0.993 116 T HN 0.261 nan 8.240 nan 0.000 0.535 117 V N 2.147 122.066 119.914 0.010 0.000 2.287 117 V HA -0.186 3.935 4.120 0.001 0.000 0.248 117 V C 3.138 179.198 176.094 -0.057 0.000 1.053 117 V CA 2.397 64.683 62.300 -0.024 0.000 1.027 117 V CB -1.775 30.029 31.823 -0.032 0.000 0.646 117 V HN 1.104 nan 8.190 nan 0.000 0.447 118 A N -0.317 122.476 122.820 -0.045 0.000 1.892 118 A HA -0.323 3.998 4.320 0.001 0.000 0.218 118 A C 2.171 179.715 177.584 -0.067 0.000 1.188 118 A CA 2.340 54.341 52.037 -0.060 0.000 0.631 118 A CB -0.600 18.381 19.000 -0.032 0.000 0.822 118 A HN 0.650 nan 8.150 nan 0.000 0.447 119 E N -0.522 119.657 120.200 -0.035 0.000 2.051 119 E HA -0.109 4.242 4.350 0.001 0.000 0.192 119 E C 2.367 178.887 176.600 -0.132 0.000 0.991 119 E CA 1.060 57.430 56.400 -0.050 0.000 0.799 119 E CB -0.321 29.399 29.700 0.032 0.000 0.748 119 E HN 0.630 nan 8.360 nan 0.000 0.449 120 A N 1.107 123.860 122.820 -0.112 0.000 1.902 120 A HA -0.169 4.152 4.320 0.001 0.000 0.217 120 A C 2.194 179.689 177.584 -0.148 0.000 1.181 120 A CA 1.142 53.088 52.037 -0.151 0.000 0.623 120 A CB -0.664 18.297 19.000 -0.064 0.000 0.818 120 A HN 0.142 nan 8.150 nan 0.000 0.443 121 L N -0.932 120.186 121.223 -0.175 0.000 2.141 121 L HA -0.162 4.178 4.340 0.001 0.000 0.209 121 L C 3.035 179.810 176.870 -0.159 0.000 1.094 121 L CA 0.928 55.605 54.840 -0.272 0.000 0.763 121 L CB -0.620 41.113 42.059 -0.543 0.000 0.908 121 L HN 0.442 nan 8.230 nan 0.000 0.437 122 A N 0.449 123.198 122.820 -0.118 0.000 1.930 122 A HA -0.146 4.175 4.320 0.001 0.000 0.217 122 A C 2.225 179.773 177.584 -0.061 0.000 1.175 122 A CA 1.294 53.292 52.037 -0.066 0.000 0.627 122 A CB -0.531 18.429 19.000 -0.066 0.000 0.815 122 A HN 0.326 nan 8.150 nan 0.000 0.443 123 I N -0.451 120.055 120.570 -0.106 0.000 2.179 123 I HA -0.222 3.949 4.170 0.001 0.000 0.242 123 I C 2.356 178.457 176.117 -0.027 0.000 1.088 123 I CA 1.188 62.421 61.300 -0.112 0.000 1.357 123 I CB -0.337 37.538 38.000 -0.209 0.000 1.051 123 I HN 0.155 nan 8.210 nan 0.000 0.409 124 V N 0.834 120.741 119.914 -0.012 0.000 2.287 124 V HA -0.317 3.804 4.120 0.001 0.000 0.248 124 V C 2.084 178.248 176.094 0.117 0.000 1.053 124 V CA 2.081 64.430 62.300 0.082 0.000 1.027 124 V CB -0.731 31.142 31.823 0.082 0.000 0.646 124 V HN 0.406 nan 8.190 nan 0.000 0.447 125 D N 0.468 120.929 120.400 0.101 0.000 2.123 125 D HA -0.149 4.491 4.640 0.001 0.000 0.196 125 D C 2.233 178.566 176.300 0.054 0.000 0.992 125 D CA 1.740 55.799 54.000 0.097 0.000 0.833 125 D CB -0.445 40.426 40.800 0.119 0.000 0.954 125 D HN 0.448 nan 8.370 nan 0.000 0.455 126 A N 0.393 123.242 122.820 0.049 0.000 1.902 126 A HA -0.184 4.137 4.320 0.001 0.000 0.217 126 A C 2.121 179.750 177.584 0.076 0.000 1.181 126 A CA 1.140 53.200 52.037 0.038 0.000 0.623 126 A CB -0.995 18.009 19.000 0.008 0.000 0.818 126 A HN 0.251 nan 8.150 nan 0.000 0.443 127 F N 1.190 121.105 119.950 -0.059 0.000 2.102 127 F HA -0.159 4.369 4.527 0.001 0.000 0.298 127 F C 2.193 177.958 175.800 -0.058 0.000 1.105 127 F CA 2.101 60.067 58.000 -0.057 0.000 1.239 127 F CB -0.310 38.653 39.000 -0.062 0.000 0.991 127 F HN 0.130 nan 8.300 nan 0.000 0.474 128 V N -1.938 117.848 119.914 -0.213 0.000 3.306 128 V HA 0.018 4.138 4.120 0.001 0.000 0.264 128 V C 1.707 177.670 176.094 -0.219 0.000 1.149 128 V CA 1.663 63.734 62.300 -0.381 0.000 1.143 128 V CB -1.324 30.210 31.823 -0.482 0.000 0.767 128 V HN 0.528 nan 8.190 nan 0.000 0.476 129 T N -3.416 111.075 114.554 -0.107 0.000 3.000 129 T HA 0.131 4.481 4.350 0.001 0.000 0.248 129 T C 0.922 175.604 174.700 -0.030 0.000 1.034 129 T CA 0.601 62.682 62.100 -0.032 0.000 1.060 129 T CB -0.392 68.484 68.868 0.013 0.000 0.983 129 T HN 0.427 nan 8.240 nan 0.000 0.482 130 T N 5.297 119.827 114.554 -0.039 0.000 2.779 130 T HA 0.415 4.766 4.350 0.001 0.000 0.296 130 T C -2.566 172.139 174.700 0.007 0.000 0.938 130 T CA -0.883 61.214 62.100 -0.005 0.000 1.119 130 T CB 0.975 69.851 68.868 0.014 0.000 0.891 130 T HN 0.272 nan 8.240 nan 0.000 0.526 131 P HA 0.085 nan 4.420 nan 0.000 0.277 131 P C -0.195 177.201 177.300 0.160 0.000 1.240 131 P CA -0.904 62.239 63.100 0.071 0.000 0.798 131 P CB 0.613 32.336 31.700 0.039 0.000 0.979 132 W N 3.309 124.599 121.300 -0.017 0.000 2.322 132 W HA -0.003 4.657 4.660 0.001 0.000 0.328 132 W C 0.908 177.441 176.519 0.023 0.000 1.395 132 W CA -0.003 57.344 57.345 0.003 0.000 1.267 132 W CB 0.618 30.079 29.460 0.001 0.000 1.259 132 W HN 0.529 nan 8.180 nan 0.000 0.560 133 S N 4.283 119.811 115.700 -0.287 0.000 2.402 133 S HA -0.199 4.272 4.470 0.001 0.000 0.229 133 S C 1.025 175.134 174.600 -0.817 0.000 1.021 133 S CA 1.480 59.412 58.200 -0.447 0.000 0.974 133 S CB -0.230 62.854 63.200 -0.193 0.000 0.800 133 S HN 0.740 nan 8.310 nan 0.000 0.484 134 K N 0.146 119.457 120.400 -1.814 0.000 3.341 134 K HA -0.156 4.164 4.320 0.001 0.000 0.305 134 K C 0.249 176.505 176.600 -0.574 0.000 1.270 134 K CA 0.364 55.905 56.287 -1.244 0.000 0.897 134 K CB -2.687 29.423 32.500 -0.651 0.000 1.264 134 K HN 0.663 nan 8.250 nan 0.000 0.468 135 A N 1.486 124.019 122.820 -0.479 0.000 2.462 135 A HA 0.032 4.352 4.320 0.001 0.000 0.243 135 A C 1.488 178.962 177.584 -0.184 0.000 1.076 135 A CA 0.424 52.305 52.037 -0.260 0.000 0.773 135 A CB 0.638 19.484 19.000 -0.257 0.000 1.010 135 A HN 0.392 nan 8.150 nan 0.000 0.493 136 Q N 1.456 121.167 119.800 -0.149 0.000 2.096 136 Q HA -0.279 4.062 4.340 0.001 0.000 0.208 136 Q C 2.157 178.113 176.000 -0.073 0.000 0.993 136 Q CA 2.475 58.229 55.803 -0.082 0.000 0.862 136 Q CB -0.161 28.531 28.738 -0.077 0.000 0.915 136 Q HN 0.896 nan 8.270 nan 0.000 0.416 137 R N -1.189 119.206 120.500 -0.175 0.000 2.092 137 R HA -0.161 4.180 4.340 0.001 0.000 0.231 137 R C 1.826 178.093 176.300 -0.056 0.000 1.119 137 R CA 1.568 57.573 56.100 -0.157 0.000 0.970 137 R CB -0.696 29.456 30.300 -0.245 0.000 0.864 137 R HN 0.402 nan 8.270 nan 0.000 0.440 138 H N 1.047 120.139 119.070 0.036 0.000 2.326 138 H HA -0.026 4.531 4.556 0.001 0.000 0.301 138 H C 2.062 177.550 175.328 0.266 0.000 1.081 138 H CA 1.600 57.742 56.048 0.157 0.000 1.334 138 H CB -0.333 29.572 29.762 0.238 0.000 1.385 138 H HN 0.381 nan 8.280 nan 0.000 0.504 139 Q N 0.403 120.448 119.800 0.409 0.000 2.096 139 Q HA -0.162 4.178 4.340 0.001 0.000 0.204 139 Q C 2.522 178.630 176.000 0.180 0.000 0.982 139 Q CA 1.430 57.435 55.803 0.338 0.000 0.850 139 Q CB 0.053 28.942 28.738 0.252 0.000 0.901 139 Q HN 0.294 nan 8.270 nan 0.000 0.422 140 R N 0.372 120.944 120.500 0.121 0.000 2.073 140 R HA -0.159 4.181 4.340 0.001 0.000 0.234 140 R C 2.112 178.459 176.300 0.079 0.000 1.134 140 R CA 1.600 57.745 56.100 0.076 0.000 0.952 140 R CB 0.039 30.363 30.300 0.041 0.000 0.850 140 R HN 0.126 nan 8.270 nan 0.000 0.433 141 R N 0.057 120.616 120.500 0.099 0.000 2.073 141 R HA -0.062 4.278 4.340 0.001 0.000 0.234 141 R C 2.381 178.730 176.300 0.082 0.000 1.134 141 R CA 1.753 57.908 56.100 0.092 0.000 0.952 141 R CB -0.380 29.991 30.300 0.119 0.000 0.850 141 R HN 0.277 nan 8.270 nan 0.000 0.433 142 I N 1.097 121.725 120.570 0.096 0.000 2.208 142 I HA -0.291 3.880 4.170 0.001 0.000 0.245 142 I C 1.467 177.610 176.117 0.042 0.000 1.097 142 I CA 1.296 62.625 61.300 0.048 0.000 1.363 142 I CB -0.319 37.689 38.000 0.012 0.000 1.051 142 I HN 0.132 nan 8.210 nan 0.000 0.413 143 D N 0.888 121.323 120.400 0.059 0.000 2.144 143 D HA -0.127 4.513 4.640 0.001 0.000 0.199 143 D C 2.230 178.556 176.300 0.044 0.000 0.984 143 D CA 1.277 55.305 54.000 0.047 0.000 0.834 143 D CB -0.207 40.625 40.800 0.052 0.000 0.955 143 D HN 0.335 nan 8.370 nan 0.000 0.465 144 I N 0.281 120.881 120.570 0.050 0.000 2.179 144 I HA -0.244 3.927 4.170 0.001 0.000 0.242 144 I C 2.290 178.450 176.117 0.071 0.000 1.088 144 I CA 0.571 61.903 61.300 0.053 0.000 1.357 144 I CB -0.132 37.895 38.000 0.045 0.000 1.051 144 I HN 0.018 nan 8.210 nan 0.000 0.409 145 L N 1.101 122.363 121.223 0.065 0.000 2.046 145 L HA -0.131 4.209 4.340 0.001 0.000 0.208 145 L C 2.517 179.442 176.870 0.092 0.000 1.077 145 L CA 2.106 56.998 54.840 0.088 0.000 0.747 145 L CB -0.873 41.221 42.059 0.058 0.000 0.896 145 L HN 0.196 nan 8.230 nan 0.000 0.432 146 A N -0.818 122.028 122.820 0.044 0.000 1.933 146 A HA -0.233 4.088 4.320 0.001 0.000 0.218 146 A C 2.247 179.824 177.584 -0.013 0.000 1.175 146 A CA 1.628 53.670 52.037 0.008 0.000 0.628 146 A CB -0.656 18.343 19.000 -0.001 0.000 0.814 146 A HN 0.533 nan 8.150 nan 0.000 0.444 147 E N -1.030 119.177 120.200 0.012 0.000 2.110 147 E HA -0.214 4.136 4.350 0.001 0.000 0.193 147 E C 1.712 178.292 176.600 -0.032 0.000 0.988 147 E CA 1.631 58.028 56.400 -0.007 0.000 0.804 147 E CB -0.567 29.145 29.700 0.020 0.000 0.745 147 E HN 0.701 nan 8.360 nan 0.000 0.458 148 Y N 0.937 121.189 120.300 -0.080 0.000 2.145 148 Y HA -0.178 4.372 4.550 0.001 0.000 0.286 148 Y C 2.258 177.998 175.900 -0.265 0.000 1.145 148 Y CA 2.269 60.302 58.100 -0.112 0.000 1.148 148 Y CB -0.172 38.252 38.460 -0.060 0.000 0.981 148 Y HN 0.163 nan 8.280 nan 0.000 0.507 149 E N 0.179 120.176 120.200 -0.337 0.000 2.118 149 E HA -0.294 4.056 4.350 0.001 0.000 0.195 149 E C 2.449 178.675 176.600 -0.624 0.000 0.992 149 E CA 1.293 57.386 56.400 -0.512 0.000 0.804 149 E CB -0.216 29.394 29.700 -0.150 0.000 0.741 149 E HN 0.456 nan 8.360 nan 0.000 0.458 150 R N -0.514 119.771 120.500 -0.359 0.000 2.073 150 R HA -0.114 4.226 4.340 0.001 0.000 0.234 150 R C 2.210 178.358 176.300 -0.253 0.000 1.134 150 R CA 2.055 58.015 56.100 -0.234 0.000 0.952 150 R CB -0.146 30.079 30.300 -0.126 0.000 0.850 150 R HN 0.314 nan 8.270 nan 0.000 0.433 151 T N -4.777 109.588 114.554 -0.316 0.000 2.971 151 T HA 0.090 4.440 4.350 0.001 0.000 0.252 151 T C 0.090 174.680 174.700 -0.183 0.000 1.022 151 T CA 0.308 62.299 62.100 -0.181 0.000 0.980 151 T CB 0.044 68.854 68.868 -0.098 0.000 1.044 151 T HN 0.545 nan 8.240 nan 0.000 0.501 152 H N 1.560 120.360 119.070 -0.450 0.000 2.861 152 H HA -0.115 4.442 4.556 0.001 0.000 0.289 152 H C -0.589 174.637 175.328 -0.169 0.000 1.176 152 H CA 1.003 56.675 56.048 -0.627 0.000 1.146 152 H CB -1.987 27.559 29.762 -0.361 0.000 1.330 152 H HN 0.625 nan 8.280 nan 0.000 0.379 153 E N 0.651 120.858 120.200 0.011 0.000 2.081 153 E HA 0.525 4.876 4.350 0.001 0.000 0.281 153 E C 0.219 177.005 176.600 0.309 0.000 0.986 153 E CA -0.049 56.440 56.400 0.149 0.000 0.796 153 E CB 1.186 30.931 29.700 0.075 0.000 1.085 153 E HN 0.462 nan 8.360 nan 0.000 0.398 154 A N 5.717 128.734 122.820 0.329 0.000 2.548 154 A HA 0.164 4.484 4.320 0.001 0.000 0.247 154 A C -1.805 175.846 177.584 0.112 0.000 1.067 154 A CA -0.976 51.184 52.037 0.204 0.000 0.757 154 A CB -0.353 18.696 19.000 0.083 0.000 0.996 154 A HN 0.397 nan 8.150 nan 0.000 0.504 155 P HA 0.349 nan 4.420 nan 0.000 0.279 155 P C -2.535 174.777 177.300 0.021 0.000 1.239 155 P CA -1.104 62.026 63.100 0.050 0.000 0.789 155 P CB 0.117 31.843 31.700 0.043 0.000 0.933 156 P HA 0.061 nan 4.420 nan 0.000 0.271 156 P C 0.027 177.331 177.300 0.007 0.000 1.218 156 P CA -0.220 62.888 63.100 0.014 0.000 0.780 156 P CB 0.381 32.091 31.700 0.016 0.000 0.901 157 V N 0.247 120.163 119.914 0.002 0.000 3.133 157 V HA 0.370 4.491 4.120 0.001 0.000 0.305 157 V C -1.734 174.363 176.094 0.005 0.000 1.084 157 V CA -1.302 60.999 62.300 0.001 0.000 1.089 157 V CB -1.452 30.369 31.823 -0.002 0.000 1.073 157 V HN 0.480 nan 8.190 nan 0.000 0.477 158 P HA 0.000 nan 4.420 nan 0.000 0.216 158 P CA 0.000 63.103 63.100 0.006 0.000 0.800 158 P CB 0.000 31.704 31.700 0.006 0.000 0.726