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 2v7f_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATVYDVPGDL LVERVAQRLK EIPEIKPPEW APFVKTXXXX XXLPEQEDWW DATA SEQUENCE YYRVASILRR VYLDGPVGIE RLRTYYGGXX XXGHAPERFY KAGGSIIRKA DATA SEQUENCE LQQLEAAGFV EKVPGKGRVI TPKGRSFLDK IATELKKELE EIIPELKKY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.592 177.584 0.013 0.000 1.274 2 A CA 0.000 52.039 52.037 0.003 0.000 0.836 2 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 3 T N -2.080 112.500 114.554 0.043 0.000 2.905 3 T HA 0.573 4.922 4.350 -0.001 0.000 0.283 3 T C 1.072 175.740 174.700 -0.054 0.000 1.031 3 T CA 0.128 62.266 62.100 0.062 0.000 1.002 3 T CB 0.753 69.756 68.868 0.226 0.000 1.200 3 T HN 1.240 nan 8.240 nan 0.000 0.560 4 V N 0.295 120.069 119.914 -0.233 0.000 2.453 4 V HA -0.180 3.940 4.120 -0.001 0.000 0.252 4 V C 2.155 178.056 176.094 -0.321 0.000 1.068 4 V CA 1.839 63.854 62.300 -0.475 0.000 1.070 4 V CB -1.309 29.863 31.823 -1.085 0.000 0.664 4 V HN 0.860 nan 8.190 nan 0.000 0.461 5 Y N -0.055 120.230 120.300 -0.024 0.000 2.509 5 Y HA -0.074 4.476 4.550 -0.001 0.000 0.293 5 Y C 2.022 177.912 175.900 -0.017 0.000 1.133 5 Y CA 0.929 59.029 58.100 -0.000 0.000 1.283 5 Y CB -0.225 38.258 38.460 0.039 0.000 1.001 5 Y HN 0.361 nan 8.280 nan 0.000 0.555 6 D N -0.533 119.919 120.400 0.087 0.000 2.363 6 D HA 0.099 4.738 4.640 -0.001 0.000 0.214 6 D C 0.389 176.688 176.300 -0.002 0.000 1.093 6 D CA 0.185 54.213 54.000 0.047 0.000 0.837 6 D CB 0.438 41.262 40.800 0.040 0.000 0.948 6 D HN 0.076 nan 8.370 nan 0.000 0.507 7 V N -2.934 116.961 119.914 -0.032 0.000 3.078 7 V HA 0.546 4.665 4.120 -0.001 0.000 0.311 7 V C -2.860 173.202 176.094 -0.053 0.000 1.138 7 V CA -2.613 59.657 62.300 -0.050 0.000 1.007 7 V CB 1.507 33.281 31.823 -0.081 0.000 1.045 7 V HN -0.688 nan 8.190 nan 0.000 0.432 8 P HA 0.227 nan 4.420 nan 0.000 0.271 8 P C 1.010 178.279 177.300 -0.052 0.000 1.216 8 P CA 0.537 63.617 63.100 -0.034 0.000 0.776 8 P CB 1.216 32.904 31.700 -0.021 0.000 0.881 9 G N 3.262 112.036 108.800 -0.044 0.000 2.418 9 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.217 9 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.217 9 G C 1.024 175.903 174.900 -0.035 0.000 1.158 9 G CA 0.943 46.011 45.100 -0.054 0.000 0.771 9 G HN 0.586 nan 8.290 nan 0.000 0.545 10 D N 1.142 121.540 120.400 -0.004 0.000 2.097 10 D HA -0.132 4.507 4.640 -0.001 0.000 0.195 10 D C 2.462 178.768 176.300 0.009 0.000 0.989 10 D CA 0.792 54.807 54.000 0.024 0.000 0.827 10 D CB -0.918 39.907 40.800 0.042 0.000 0.966 10 D HN 0.390 nan 8.370 nan 0.000 0.456 11 L N -0.652 120.563 121.223 -0.013 0.000 2.093 11 L HA -0.055 4.284 4.340 -0.001 0.000 0.208 11 L C 2.589 179.413 176.870 -0.077 0.000 1.085 11 L CA 0.382 55.204 54.840 -0.030 0.000 0.755 11 L CB -0.405 41.636 42.059 -0.031 0.000 0.904 11 L HN 0.063 nan 8.230 nan 0.000 0.435 12 L N -0.332 120.831 121.223 -0.100 0.000 2.017 12 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 12 L C 2.399 179.162 176.870 -0.178 0.000 1.073 12 L CA 1.650 56.398 54.840 -0.154 0.000 0.745 12 L CB -0.424 41.527 42.059 -0.181 0.000 0.894 12 L HN -0.098 nan 8.230 nan 0.000 0.432 13 V N 0.051 119.876 119.914 -0.148 0.000 2.392 13 V HA -0.321 3.798 4.120 -0.001 0.000 0.249 13 V C 2.610 178.512 176.094 -0.320 0.000 1.059 13 V CA 1.992 64.182 62.300 -0.183 0.000 1.051 13 V CB -0.689 31.084 31.823 -0.083 0.000 0.658 13 V HN 0.651 nan 8.190 nan 0.000 0.455 14 E N 0.097 120.154 120.200 -0.239 0.000 2.038 14 E HA -0.273 4.076 4.350 -0.001 0.000 0.195 14 E C 2.446 178.859 176.600 -0.311 0.000 1.000 14 E CA 1.383 57.593 56.400 -0.317 0.000 0.803 14 E CB -0.021 29.670 29.700 -0.015 0.000 0.750 14 E HN 0.381 nan 8.360 nan 0.000 0.448 15 R N 0.244 120.616 120.500 -0.213 0.000 2.092 15 R HA -0.048 4.291 4.340 -0.001 0.000 0.231 15 R C 2.470 178.629 176.300 -0.235 0.000 1.119 15 R CA 0.834 56.816 56.100 -0.196 0.000 0.970 15 R CB -0.987 29.211 30.300 -0.170 0.000 0.864 15 R HN 0.208 nan 8.270 nan 0.000 0.440 16 V N 1.563 121.318 119.914 -0.265 0.000 2.343 16 V HA -0.213 3.906 4.120 -0.001 0.000 0.247 16 V C 2.563 178.555 176.094 -0.169 0.000 1.051 16 V CA 1.810 63.964 62.300 -0.242 0.000 1.036 16 V CB -0.955 30.732 31.823 -0.226 0.000 0.654 16 V HN 0.294 nan 8.190 nan 0.000 0.451 17 A N -0.482 122.163 122.820 -0.292 0.000 1.892 17 A HA -0.282 4.037 4.320 -0.001 0.000 0.218 17 A C 2.182 179.631 177.584 -0.226 0.000 1.188 17 A CA 1.869 53.730 52.037 -0.294 0.000 0.631 17 A CB -0.507 18.055 19.000 -0.731 0.000 0.822 17 A HN 0.538 nan 8.150 nan 0.000 0.447 18 Q N -0.488 119.175 119.800 -0.228 0.000 2.084 18 Q HA -0.129 4.210 4.340 -0.001 0.000 0.202 18 Q C 2.160 178.074 176.000 -0.144 0.000 0.978 18 Q CA 1.259 56.957 55.803 -0.176 0.000 0.844 18 Q CB -0.473 28.191 28.738 -0.125 0.000 0.898 18 Q HN 0.556 nan 8.270 nan 0.000 0.426 19 R N 0.442 120.890 120.500 -0.086 0.000 2.115 19 R HA 0.045 4.385 4.340 -0.001 0.000 0.226 19 R C 2.403 178.775 176.300 0.121 0.000 1.100 19 R CA 0.491 56.606 56.100 0.026 0.000 0.980 19 R CB -0.691 29.621 30.300 0.021 0.000 0.875 19 R HN 0.309 nan 8.270 nan 0.000 0.445 20 L N 0.832 122.125 121.223 0.118 0.000 2.265 20 L HA -0.134 4.205 4.340 -0.001 0.000 0.215 20 L C 2.184 179.051 176.870 -0.004 0.000 1.117 20 L CA 1.178 56.108 54.840 0.151 0.000 0.782 20 L CB -0.346 41.851 42.059 0.230 0.000 0.914 20 L HN 0.127 nan 8.230 nan 0.000 0.441 21 K N 0.324 120.507 120.400 -0.361 0.000 2.211 21 K HA -0.185 4.135 4.320 -0.001 0.000 0.204 21 K C 1.559 178.086 176.600 -0.122 0.000 1.047 21 K CA 1.297 57.262 56.287 -0.537 0.000 0.935 21 K CB -0.065 32.091 32.500 -0.574 0.000 0.728 21 K HN 0.455 nan 8.250 nan 0.000 0.452 22 E N 0.376 120.550 120.200 -0.043 0.000 2.489 22 E HA 0.055 4.404 4.350 -0.001 0.000 0.193 22 E C 0.047 176.669 176.600 0.035 0.000 1.057 22 E CA 0.060 56.465 56.400 0.009 0.000 0.866 22 E CB 0.244 29.958 29.700 0.022 0.000 0.916 22 E HN 0.258 nan 8.360 nan 0.000 0.500 23 I N 2.468 123.071 120.570 0.055 0.000 2.312 23 I HA 0.079 4.247 4.170 -0.003 0.000 0.291 23 I C -1.719 174.418 176.117 0.033 0.000 1.031 23 I CA -2.078 59.235 61.300 0.022 0.000 1.293 23 I CB 1.144 39.144 38.000 0.001 0.000 1.403 23 I HN -0.213 nan 8.210 nan 0.000 0.484 24 P HA -0.145 nan 4.420 nan 0.000 0.218 24 P C 0.922 178.232 177.300 0.017 0.000 1.148 24 P CA 1.200 64.309 63.100 0.015 0.000 0.822 24 P CB 0.293 31.987 31.700 -0.009 0.000 0.784 25 E N -0.950 119.240 120.200 -0.016 0.000 2.347 25 E HA -0.030 4.319 4.350 -0.001 0.000 0.196 25 E C 0.487 177.111 176.600 0.041 0.000 1.008 25 E CA 0.493 56.883 56.400 -0.016 0.000 0.852 25 E CB -0.399 29.258 29.700 -0.072 0.000 0.783 25 E HN 0.204 nan 8.360 nan 0.000 0.505 26 I N 2.168 122.797 120.570 0.098 0.000 2.260 26 I HA 0.129 4.298 4.170 -0.001 0.000 0.297 26 I C -0.246 176.002 176.117 0.218 0.000 1.143 26 I CA -0.002 61.421 61.300 0.205 0.000 1.271 26 I CB -0.151 38.012 38.000 0.272 0.000 1.461 26 I HN -0.135 nan 8.210 nan 0.000 0.530 27 K N 7.300 127.764 120.400 0.108 0.000 2.425 27 K HA 0.441 4.760 4.320 -0.001 0.000 0.259 27 K C -2.545 173.851 176.600 -0.340 0.000 0.978 27 K CA -1.681 54.575 56.287 -0.051 0.000 0.883 27 K CB 1.835 34.288 32.500 -0.078 0.000 1.110 27 K HN 0.164 nan 8.250 nan 0.000 0.436 28 P HA -0.034 nan 4.420 nan 0.000 0.264 28 P C -1.924 174.925 177.300 -0.752 0.000 1.193 28 P CA -0.803 61.863 63.100 -0.723 0.000 0.763 28 P CB 0.267 31.791 31.700 -0.295 0.000 0.810 29 P HA -0.026 nan 4.420 nan 0.000 0.249 29 P C 0.016 176.906 177.300 -0.682 0.000 1.229 29 P CA 0.414 62.847 63.100 -1.111 0.000 0.788 29 P CB 0.056 30.443 31.700 -2.188 0.000 1.072 30 E N -1.421 118.558 120.200 -0.368 0.000 2.257 30 E HA -0.172 4.178 4.350 -0.001 0.000 0.217 30 E C -0.466 176.341 176.600 0.344 0.000 1.248 30 E CA -0.226 56.172 56.400 -0.003 0.000 0.691 30 E CB -1.156 28.578 29.700 0.057 0.000 1.185 30 E HN 0.193 nan 8.360 nan 0.000 0.377 31 W N -0.883 120.474 121.300 0.095 0.000 2.922 31 W HA 0.363 5.022 4.660 -0.001 0.000 0.260 31 W C 2.397 178.909 176.519 -0.012 0.000 1.088 31 W CA 0.805 58.203 57.345 0.088 0.000 1.694 31 W CB -1.285 28.189 29.460 0.023 0.000 1.064 31 W HN 0.379 nan 8.180 nan 0.000 0.611 32 A N 1.196 124.014 122.820 -0.004 0.000 1.940 32 A HA -0.147 4.172 4.320 -0.001 0.000 0.219 32 A C -0.231 177.274 177.584 -0.132 0.000 1.176 32 A CA 1.879 53.711 52.037 -0.342 0.000 0.631 32 A CB -1.950 16.654 19.000 -0.659 0.000 0.814 32 A HN 0.117 nan 8.150 nan 0.000 0.446 33 P HA -0.092 nan 4.420 nan 0.000 0.222 33 P C 0.612 177.789 177.300 -0.205 0.000 1.147 33 P CA 0.768 63.771 63.100 -0.162 0.000 0.790 33 P CB -0.158 31.394 31.700 -0.245 0.000 0.780 34 F N -1.660 118.264 119.950 -0.042 0.000 2.811 34 F HA 0.016 4.542 4.527 -0.001 0.000 0.301 34 F C 0.965 176.724 175.800 -0.068 0.000 1.151 34 F CA 0.288 58.262 58.000 -0.042 0.000 1.412 34 F CB -0.289 38.695 39.000 -0.027 0.000 1.113 34 F HN -0.318 nan 8.300 nan 0.000 0.579 35 V N 1.150 121.088 119.914 0.040 0.000 2.427 35 V HA 0.150 4.269 4.120 -0.001 0.000 0.286 35 V C 0.723 176.792 176.094 -0.040 0.000 1.034 35 V CA -0.771 61.514 62.300 -0.026 0.000 0.893 35 V CB 1.712 33.471 31.823 -0.107 0.000 0.982 35 V HN 0.175 nan 8.190 nan 0.000 0.452 36 K N 1.610 121.995 120.400 -0.024 0.000 2.276 36 K HA 0.147 4.467 4.320 -0.001 0.000 0.198 36 K C 0.835 177.420 176.600 -0.025 0.000 1.052 36 K CA 0.217 56.490 56.287 -0.024 0.000 0.984 36 K CB 0.072 32.565 32.500 -0.012 0.000 0.836 36 K HN 0.630 nan 8.250 nan 0.000 0.490 45 P HA -0.202 nan 4.420 nan 0.000 0.217 45 P C 1.284 178.455 177.300 -0.216 0.000 1.151 45 P CA 2.109 65.211 63.100 0.003 0.000 0.849 45 P CB 0.227 31.990 31.700 0.105 0.000 0.787 46 E N -0.120 119.797 120.200 -0.471 0.000 2.268 46 E HA -0.191 4.158 4.350 -0.001 0.000 0.195 46 E C 1.717 178.096 176.600 -0.370 0.000 0.995 46 E CA 0.815 56.597 56.400 -1.030 0.000 0.836 46 E CB -0.545 28.700 29.700 -0.759 0.000 0.763 46 E HN 0.384 nan 8.360 nan 0.000 0.491 47 Q N 0.204 119.934 119.800 -0.117 0.000 2.200 47 Q HA -0.018 4.321 4.340 -0.001 0.000 0.197 47 Q C 2.032 178.090 176.000 0.097 0.000 0.953 47 Q CA 0.498 56.324 55.803 0.038 0.000 0.851 47 Q CB 0.144 28.889 28.738 0.011 0.000 0.938 47 Q HN 0.228 nan 8.270 nan 0.000 0.488 48 E N 1.339 121.578 120.200 0.065 0.000 2.110 48 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 48 E C 0.441 177.160 176.600 0.199 0.000 0.988 48 E CA 1.038 57.502 56.400 0.106 0.000 0.804 48 E CB 0.012 29.762 29.700 0.083 0.000 0.745 48 E HN 0.306 nan 8.360 nan 0.000 0.458 49 D N -0.860 119.684 120.400 0.240 0.000 2.615 49 D HA 0.005 4.644 4.640 -0.001 0.000 0.236 49 D C 0.980 177.564 176.300 0.475 0.000 1.233 49 D CA -0.330 53.925 54.000 0.424 0.000 0.829 49 D CB -0.567 40.549 40.800 0.527 0.000 1.024 49 D HN 0.201 nan 8.370 nan 0.000 0.490 50 W N 0.848 122.252 121.300 0.173 0.000 2.304 50 W HA -0.244 4.415 4.660 -0.001 0.000 0.315 50 W C 2.058 178.717 176.519 0.233 0.000 1.233 50 W CA 1.426 58.863 57.345 0.154 0.000 1.261 50 W CB -0.327 29.209 29.460 0.126 0.000 1.150 50 W HN 0.273 nan 8.180 nan 0.000 0.494 51 W N -0.061 121.276 121.300 0.062 0.000 2.358 51 W HA -0.314 4.345 4.660 -0.001 0.000 0.303 51 W C 1.873 178.186 176.519 -0.345 0.000 1.208 51 W CA 1.945 59.080 57.345 -0.350 0.000 1.274 51 W CB -1.059 28.220 29.460 -0.302 0.000 1.138 51 W HN -0.013 nan 8.180 nan 0.000 0.515 52 Y N -0.378 119.937 120.300 0.025 0.000 2.181 52 Y HA -0.273 4.276 4.550 -0.001 0.000 0.288 52 Y C 2.323 178.094 175.900 -0.214 0.000 1.146 52 Y CA 2.070 60.106 58.100 -0.107 0.000 1.164 52 Y CB -1.513 36.972 38.460 0.042 0.000 0.982 52 Y HN -0.065 nan 8.280 nan 0.000 0.515 53 Y N -0.588 119.651 120.300 -0.102 0.000 2.224 53 Y HA -0.210 4.339 4.550 -0.001 0.000 0.289 53 Y C 2.648 178.336 175.900 -0.353 0.000 1.146 53 Y CA 1.468 59.466 58.100 -0.169 0.000 1.182 53 Y CB -0.440 37.961 38.460 -0.098 0.000 0.983 53 Y HN -0.080 nan 8.280 nan 0.000 0.524 54 R N 0.386 120.586 120.500 -0.500 0.000 2.073 54 R HA -0.116 4.223 4.340 -0.001 0.000 0.234 54 R C 2.086 177.977 176.300 -0.683 0.000 1.134 54 R CA 1.730 57.386 56.100 -0.740 0.000 0.952 54 R CB -1.100 28.450 30.300 -1.250 0.000 0.850 54 R HN 0.194 nan 8.270 nan 0.000 0.433 55 V N 0.867 120.279 119.914 -0.837 0.000 2.358 55 V HA -0.178 3.942 4.120 -0.001 0.000 0.246 55 V C 2.378 178.283 176.094 -0.313 0.000 1.047 55 V CA 1.855 63.772 62.300 -0.639 0.000 1.035 55 V CB -1.006 30.386 31.823 -0.718 0.000 0.658 55 V HN 0.517 nan 8.190 nan 0.000 0.452 56 A N -0.489 122.182 122.820 -0.248 0.000 1.883 56 A HA -0.267 4.052 4.320 -0.001 0.000 0.217 56 A C 2.578 180.081 177.584 -0.136 0.000 1.186 56 A CA 2.393 54.335 52.037 -0.158 0.000 0.624 56 A CB -0.885 17.999 19.000 -0.193 0.000 0.822 56 A HN 0.492 nan 8.150 nan 0.000 0.444 57 S N -0.487 115.135 115.700 -0.131 0.000 2.356 57 S HA -0.132 4.337 4.470 -0.001 0.000 0.223 57 S C 1.908 176.526 174.600 0.030 0.000 1.032 57 S CA 1.527 59.713 58.200 -0.023 0.000 1.005 57 S CB -0.525 62.696 63.200 0.034 0.000 0.867 57 S HN 0.476 nan 8.310 nan 0.000 0.449 58 I N 0.979 121.515 120.570 -0.057 0.000 2.252 58 I HA -0.129 4.040 4.170 -0.001 0.000 0.245 58 I C 2.327 178.442 176.117 -0.004 0.000 1.102 58 I CA 0.770 62.067 61.300 -0.005 0.000 1.385 58 I CB -0.335 37.578 38.000 -0.145 0.000 1.064 58 I HN 0.328 nan 8.210 nan 0.000 0.414 59 L N 1.161 122.358 121.223 -0.043 0.000 2.017 59 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 59 L C 2.639 179.501 176.870 -0.014 0.000 1.073 59 L CA 1.835 56.668 54.840 -0.012 0.000 0.745 59 L CB -0.719 41.330 42.059 -0.017 0.000 0.894 59 L HN 0.120 nan 8.230 nan 0.000 0.432 60 R N -0.937 119.522 120.500 -0.069 0.000 2.081 60 R HA -0.229 4.110 4.340 -0.001 0.000 0.235 60 R C 2.440 178.703 176.300 -0.061 0.000 1.131 60 R CA 1.480 57.502 56.100 -0.129 0.000 0.960 60 R CB -0.235 29.962 30.300 -0.172 0.000 0.856 60 R HN 0.226 nan 8.270 nan 0.000 0.436 61 R N 0.262 120.741 120.500 -0.034 0.000 2.092 61 R HA -0.050 4.289 4.340 -0.001 0.000 0.231 61 R C 2.005 178.284 176.300 -0.035 0.000 1.119 61 R CA 1.577 57.631 56.100 -0.077 0.000 0.970 61 R CB -0.667 29.578 30.300 -0.091 0.000 0.864 61 R HN 0.158 nan 8.270 nan 0.000 0.440 62 V N 0.159 120.083 119.914 0.017 0.000 2.343 62 V HA -0.255 3.864 4.120 -0.001 0.000 0.247 62 V C 1.956 178.094 176.094 0.073 0.000 1.051 62 V CA 1.986 64.307 62.300 0.036 0.000 1.036 62 V CB -0.758 31.093 31.823 0.047 0.000 0.654 62 V HN 0.393 nan 8.190 nan 0.000 0.451 63 Y N 0.379 120.641 120.300 -0.063 0.000 2.114 63 Y HA -0.276 4.273 4.550 -0.002 0.000 0.282 63 Y C 2.265 178.119 175.900 -0.075 0.000 1.165 63 Y CA 1.839 59.895 58.100 -0.074 0.000 1.148 63 Y CB -0.070 38.320 38.460 -0.116 0.000 0.972 63 Y HN 0.149 nan 8.280 nan 0.000 0.504 64 L N -0.513 120.835 121.223 0.207 0.000 2.109 64 L HA -0.145 4.195 4.340 -0.001 0.000 0.207 64 L C 1.273 178.178 176.870 0.060 0.000 1.086 64 L CA 1.331 56.246 54.840 0.124 0.000 0.760 64 L CB -0.272 41.798 42.059 0.018 0.000 0.910 64 L HN 0.202 nan 8.230 nan 0.000 0.437 65 D N -0.777 119.625 120.400 0.003 0.000 2.449 65 D HA 0.105 4.745 4.640 -0.001 0.000 0.210 65 D C 0.997 177.289 176.300 -0.012 0.000 1.094 65 D CA 0.197 54.182 54.000 -0.025 0.000 0.846 65 D CB 0.248 40.991 40.800 -0.094 0.000 1.003 65 D HN 0.118 nan 8.370 nan 0.000 0.504 66 G N 1.898 110.695 108.800 -0.005 0.000 2.491 66 G HA2 0.315 4.274 3.960 -0.001 0.000 0.238 66 G HA3 0.315 4.274 3.960 -0.001 0.000 0.238 66 G C -2.354 172.542 174.900 -0.006 0.000 1.277 66 G CA -0.585 44.514 45.100 -0.003 0.000 0.851 66 G HN -0.055 nan 8.290 nan 0.000 0.573 67 P HA 0.397 nan 4.420 nan 0.000 0.280 67 P C -0.708 176.601 177.300 0.015 0.000 1.244 67 P CA -0.411 62.694 63.100 0.009 0.000 0.784 67 P CB 1.734 33.441 31.700 0.011 0.000 0.913 68 V N 3.689 123.618 119.914 0.024 0.000 2.851 68 V HA 0.300 4.419 4.120 -0.001 0.000 0.307 68 V C 0.372 176.499 176.094 0.056 0.000 1.129 68 V CA -0.530 61.791 62.300 0.034 0.000 0.932 68 V CB 1.537 33.368 31.823 0.013 0.000 1.024 68 V HN -0.013 nan 8.190 nan 0.000 0.426 69 G N 4.332 113.178 108.800 0.078 0.000 2.528 69 G HA2 0.509 4.469 3.960 -0.001 0.000 0.289 69 G HA3 0.509 4.469 3.960 -0.001 0.000 0.289 69 G C 0.508 175.480 174.900 0.120 0.000 1.192 69 G CA -0.929 44.230 45.100 0.098 0.000 0.921 69 G HN -0.005 nan 8.290 nan 0.000 0.512 70 I N -0.543 120.105 120.570 0.130 0.000 2.127 70 I HA -0.189 3.980 4.170 -0.001 0.000 0.241 70 I C 2.665 178.882 176.117 0.166 0.000 1.075 70 I CA 1.763 63.159 61.300 0.159 0.000 1.334 70 I CB -0.034 38.093 38.000 0.212 0.000 1.040 70 I HN 0.597 nan 8.210 nan 0.000 0.405 71 E N 1.122 121.428 120.200 0.176 0.000 2.106 71 E HA -0.238 4.111 4.350 -0.001 0.000 0.192 71 E C 2.225 178.924 176.600 0.165 0.000 0.984 71 E CA 1.212 57.685 56.400 0.122 0.000 0.806 71 E CB -0.167 29.503 29.700 -0.050 0.000 0.750 71 E HN 0.228 nan 8.360 nan 0.000 0.458 72 R N -0.099 120.538 120.500 0.229 0.000 2.081 72 R HA -0.106 4.233 4.340 -0.001 0.000 0.235 72 R C 2.283 178.698 176.300 0.193 0.000 1.131 72 R CA 1.460 57.691 56.100 0.219 0.000 0.960 72 R CB -0.343 30.055 30.300 0.163 0.000 0.856 72 R HN 0.276 nan 8.270 nan 0.000 0.436 73 L N 0.244 121.573 121.223 0.177 0.000 2.046 73 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 73 L C 2.946 180.013 176.870 0.327 0.000 1.077 73 L CA 1.447 56.433 54.840 0.244 0.000 0.747 73 L CB -0.473 41.719 42.059 0.222 0.000 0.896 73 L HN 0.275 nan 8.230 nan 0.000 0.432 74 R N 0.012 120.623 120.500 0.185 0.000 2.073 74 R HA -0.185 4.154 4.340 -0.001 0.000 0.234 74 R C 2.404 178.788 176.300 0.140 0.000 1.134 74 R CA 2.170 58.334 56.100 0.108 0.000 0.952 74 R CB -0.310 29.931 30.300 -0.099 0.000 0.850 74 R HN 0.502 nan 8.270 nan 0.000 0.433 75 T N -2.148 112.491 114.554 0.141 0.000 2.904 75 T HA -0.181 4.168 4.350 -0.001 0.000 0.267 75 T C 1.820 176.590 174.700 0.116 0.000 1.059 75 T CA 1.051 63.225 62.100 0.125 0.000 1.137 75 T CB -0.567 68.393 68.868 0.154 0.000 0.879 75 T HN 0.432 nan 8.240 nan 0.000 0.467 76 Y N 1.092 121.412 120.300 0.033 0.000 2.128 76 Y HA -0.149 4.400 4.550 -0.001 0.000 0.284 76 Y C 1.954 177.787 175.900 -0.113 0.000 1.154 76 Y CA 1.288 59.341 58.100 -0.079 0.000 1.149 76 Y CB -0.457 37.896 38.460 -0.178 0.000 0.976 76 Y HN 0.220 nan 8.280 nan 0.000 0.505 77 Y N 0.193 120.538 120.300 0.075 0.000 2.475 77 Y HA 0.195 4.744 4.550 -0.001 0.000 0.289 77 Y C 1.768 177.651 175.900 -0.028 0.000 1.121 77 Y CA 0.275 58.381 58.100 0.010 0.000 1.257 77 Y CB -0.661 37.876 38.460 0.128 0.000 1.026 77 Y HN 0.075 nan 8.280 nan 0.000 0.555 78 G N 0.099 108.971 108.800 0.120 0.000 2.491 78 G HA2 0.384 4.344 3.960 -0.001 0.000 0.242 78 G HA3 0.384 4.344 3.960 -0.001 0.000 0.242 78 G C 0.516 175.434 174.900 0.031 0.000 1.266 78 G CA 0.087 45.233 45.100 0.077 0.000 0.844 78 G HN 0.337 nan 8.290 nan 0.000 0.571 85 H N 1.230 120.333 119.070 0.056 0.000 2.899 85 H HA 0.559 5.114 4.556 -0.001 0.000 0.303 85 H C 0.433 175.807 175.328 0.076 0.000 1.042 85 H CA 1.236 57.326 56.048 0.070 0.000 1.479 85 H CB 1.072 30.870 29.762 0.061 0.000 1.493 85 H HN 0.903 nan 8.280 nan 0.000 0.534 86 A N 7.171 129.891 122.820 -0.167 0.000 3.277 86 A HA 0.210 4.529 4.320 -0.001 0.000 0.281 86 A C -2.205 175.341 177.584 -0.064 0.000 1.179 86 A CA -0.839 51.169 52.037 -0.048 0.000 0.879 86 A CB 0.521 19.543 19.000 0.037 0.000 1.374 86 A HN 0.671 nan 8.150 nan 0.000 0.590 87 P HA -0.122 nan 4.420 nan 0.000 0.223 87 P C 0.681 177.920 177.300 -0.102 0.000 1.151 87 P CA 1.109 64.151 63.100 -0.096 0.000 0.787 87 P CB 0.423 32.066 31.700 -0.095 0.000 0.788 88 E N -0.412 119.747 120.200 -0.068 0.000 2.442 88 E HA -0.002 4.347 4.350 -0.001 0.000 0.195 88 E C 1.166 177.722 176.600 -0.073 0.000 1.030 88 E CA -0.033 56.317 56.400 -0.083 0.000 0.869 88 E CB 0.070 29.753 29.700 -0.027 0.000 0.857 88 E HN 0.323 nan 8.360 nan 0.000 0.505 89 R N 0.553 121.040 120.500 -0.021 0.000 2.539 89 R HA 0.065 4.405 4.340 -0.001 0.000 0.275 89 R C -0.498 175.848 176.300 0.077 0.000 1.077 89 R CA -0.344 55.795 56.100 0.064 0.000 1.097 89 R CB 0.326 30.691 30.300 0.108 0.000 1.018 89 R HN -0.158 nan 8.270 nan 0.000 0.483 90 F N 5.986 125.940 119.950 0.007 0.000 2.518 90 F HA -0.018 4.508 4.527 -0.001 0.000 0.375 90 F C -0.269 175.609 175.800 0.129 0.000 1.097 90 F CA -0.211 57.795 58.000 0.010 0.000 1.108 90 F CB 0.155 39.157 39.000 0.003 0.000 1.078 90 F HN -0.030 nan 8.300 nan 0.000 0.564 91 Y N 7.308 127.503 120.300 -0.175 0.000 2.729 91 Y HA -0.058 4.491 4.550 -0.001 0.000 0.331 91 Y C 0.158 176.065 175.900 0.011 0.000 1.208 91 Y CA -0.692 57.363 58.100 -0.075 0.000 1.521 91 Y CB 0.270 38.655 38.460 -0.125 0.000 1.233 91 Y HN 0.302 nan 8.280 nan 0.000 0.539 92 K N 4.367 124.867 120.400 0.168 0.000 2.868 92 K HA 0.068 4.432 4.320 0.075 0.000 0.304 92 K C 1.411 177.993 176.600 -0.030 0.000 1.007 92 K CA -0.225 56.099 56.287 0.062 0.000 1.123 92 K CB 0.331 32.855 32.500 0.039 0.000 1.408 92 K HN 0.126 8.470 8.250 0.157 0.000 0.522 93 A N 0.791 123.567 122.820 -0.075 0.000 1.908 93 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 93 A C 2.260 179.817 177.584 -0.046 0.000 1.181 93 A CA 2.514 54.473 52.037 -0.130 0.000 0.627 93 A CB -1.891 17.034 19.000 -0.125 0.000 0.818 93 A HN 0.758 nan 8.150 nan 0.000 0.445 94 G N -0.805 107.974 108.800 -0.035 0.000 2.402 94 G HA2 0.061 4.020 3.960 -0.001 0.000 0.216 94 G HA3 0.061 4.020 3.960 -0.001 0.000 0.216 94 G C 1.532 176.366 174.900 -0.110 0.000 1.162 94 G CA 1.212 46.302 45.100 -0.017 0.000 0.777 94 G HN 0.715 nan 8.290 nan 0.000 0.539 95 G N 0.624 109.219 108.800 -0.341 0.000 2.418 95 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.217 95 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.217 95 G C 2.115 176.956 174.900 -0.099 0.000 1.158 95 G CA 1.412 46.078 45.100 -0.724 0.000 0.771 95 G HN 0.409 nan 8.290 nan 0.000 0.545 96 S N 0.453 116.185 115.700 0.053 0.000 2.382 96 S HA -0.053 4.416 4.470 -0.001 0.000 0.228 96 S C 2.259 177.100 174.600 0.401 0.000 1.027 96 S CA 0.850 59.176 58.200 0.211 0.000 0.991 96 S CB -0.200 63.032 63.200 0.052 0.000 0.823 96 S HN 0.394 nan 8.310 nan 0.000 0.469 97 I N 1.379 122.191 120.570 0.404 0.000 2.142 97 I HA -0.188 3.982 4.170 -0.001 0.000 0.240 97 I C 1.989 178.293 176.117 0.312 0.000 1.078 97 I CA 0.940 62.568 61.300 0.548 0.000 1.343 97 I CB -0.371 37.910 38.000 0.469 0.000 1.046 97 I HN 0.249 nan 8.210 nan 0.000 0.405 98 I N 0.658 121.313 120.570 0.142 0.000 2.163 98 I HA -0.270 3.899 4.170 -0.001 0.000 0.243 98 I C 2.660 178.863 176.117 0.143 0.000 1.085 98 I CA 1.649 63.000 61.300 0.085 0.000 1.347 98 I CB -1.384 36.650 38.000 0.056 0.000 1.044 98 I HN 0.263 nan 8.210 nan 0.000 0.408 99 R N 0.578 121.195 120.500 0.194 0.000 2.083 99 R HA -0.204 4.135 4.340 -0.001 0.000 0.237 99 R C 2.325 178.740 176.300 0.191 0.000 1.137 99 R CA 1.598 57.815 56.100 0.196 0.000 0.951 99 R CB -0.303 30.131 30.300 0.224 0.000 0.851 99 R HN 0.338 nan 8.270 nan 0.000 0.434 100 K N 0.441 120.999 120.400 0.263 0.000 2.057 100 K HA -0.078 4.242 4.320 -0.001 0.000 0.206 100 K C 2.066 178.846 176.600 0.301 0.000 1.050 100 K CA 1.215 57.654 56.287 0.253 0.000 0.935 100 K CB -0.062 32.568 32.500 0.216 0.000 0.715 100 K HN 0.138 nan 8.250 nan 0.000 0.439 101 A N 1.438 124.448 122.820 0.317 0.000 1.883 101 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 101 A C 2.108 179.722 177.584 0.050 0.000 1.186 101 A CA 1.427 53.509 52.037 0.075 0.000 0.624 101 A CB -0.670 18.209 19.000 -0.201 0.000 0.822 101 A HN 0.330 nan 8.150 nan 0.000 0.444 102 L N -1.314 119.949 121.223 0.068 0.000 2.093 102 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 102 L C 2.101 179.005 176.870 0.058 0.000 1.085 102 L CA 0.301 55.175 54.840 0.058 0.000 0.755 102 L CB -0.101 41.998 42.059 0.068 0.000 0.904 102 L HN -0.260 nan 8.230 nan 0.000 0.435 103 Q N -0.438 119.406 119.800 0.074 0.000 2.050 103 Q HA -0.135 4.204 4.340 -0.001 0.000 0.202 103 Q C 1.758 177.779 176.000 0.036 0.000 0.980 103 Q CA 1.020 56.855 55.803 0.053 0.000 0.840 103 Q CB 0.021 28.796 28.738 0.061 0.000 0.898 103 Q HN 0.420 nan 8.270 nan 0.000 0.424 104 Q N 0.181 120.018 119.800 0.061 0.000 2.079 104 Q HA -0.118 4.221 4.340 -0.001 0.000 0.200 104 Q C 2.184 178.179 176.000 -0.009 0.000 0.974 104 Q CA 0.956 56.784 55.803 0.042 0.000 0.840 104 Q CB -0.060 28.750 28.738 0.120 0.000 0.898 104 Q HN 0.382 nan 8.270 nan 0.000 0.430 105 L N 0.585 121.815 121.223 0.011 0.000 2.083 105 L HA -0.201 4.138 4.340 -0.001 0.000 0.209 105 L C 2.156 179.011 176.870 -0.025 0.000 1.083 105 L CA 1.183 56.032 54.840 0.016 0.000 0.752 105 L CB -0.284 41.819 42.059 0.074 0.000 0.899 105 L HN 0.252 nan 8.230 nan 0.000 0.433 106 E N 0.119 120.312 120.200 -0.011 0.000 2.072 106 E HA -0.205 4.138 4.350 -0.010 0.000 0.191 106 E C 2.575 179.133 176.600 -0.069 0.000 0.985 106 E CA 0.222 56.609 56.400 -0.021 0.000 0.801 106 E CB -0.071 29.630 29.700 0.002 0.000 0.750 106 E HN 0.443 nan 8.360 nan 0.000 0.452 107 A N 1.335 124.111 122.820 -0.073 0.000 1.972 107 A HA -0.098 4.221 4.320 -0.001 0.000 0.219 107 A C 2.282 179.761 177.584 -0.176 0.000 1.169 107 A CA 1.586 53.566 52.037 -0.095 0.000 0.635 107 A CB -0.449 18.512 19.000 -0.066 0.000 0.810 107 A HN 0.276 nan 8.150 nan 0.000 0.446 108 A N -1.895 120.757 122.820 -0.281 0.000 2.235 108 A HA 0.396 4.715 4.320 -0.001 0.000 0.208 108 A C 1.824 179.003 177.584 -0.675 0.000 1.172 108 A CA 1.232 52.939 52.037 -0.549 0.000 0.786 108 A CB -0.929 17.579 19.000 -0.820 0.000 0.804 108 A HN 1.898 nan 8.150 nan 0.000 0.479 109 G N -2.235 106.351 108.800 -0.356 0.000 2.143 109 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.249 109 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.249 109 G C 0.376 175.261 174.900 -0.026 0.000 0.981 109 G CA 0.528 45.513 45.100 -0.191 0.000 0.665 109 G HN 0.379 nan 8.290 nan 0.000 0.528 110 F N 0.084 119.991 119.950 -0.071 0.000 2.619 110 F HA 0.399 4.925 4.527 -0.001 0.000 0.293 110 F C 1.306 177.095 175.800 -0.019 0.000 1.119 110 F CA -0.061 57.903 58.000 -0.061 0.000 1.445 110 F CB 0.265 39.198 39.000 -0.112 0.000 1.119 110 F HN 0.311 nan 8.300 nan 0.000 0.573 111 V N 0.574 120.578 119.914 0.151 0.000 3.040 111 V HA 0.607 4.781 4.120 0.089 0.000 0.312 111 V C -0.418 175.707 176.094 0.053 0.000 1.115 111 V CA -1.432 60.922 62.300 0.090 0.000 0.998 111 V CB 1.705 33.576 31.823 0.079 0.000 1.042 111 V HN -0.392 nan 8.190 nan 0.000 0.433 112 E N 2.445 122.669 120.200 0.041 0.000 2.429 112 E HA 0.563 4.912 4.350 -0.001 0.000 0.276 112 E C -0.999 175.617 176.600 0.026 0.000 0.953 112 E CA -0.873 55.543 56.400 0.027 0.000 0.787 112 E CB 1.888 31.601 29.700 0.021 0.000 1.307 112 E HN 0.216 nan 8.360 nan 0.000 0.458 113 K N 0.900 121.314 120.400 0.022 0.000 2.201 113 K HA 0.158 4.494 4.320 0.026 0.000 0.278 113 K C -0.512 176.099 176.600 0.018 0.000 1.027 113 K CA -0.710 55.591 56.287 0.023 0.000 0.909 113 K CB 0.511 33.024 32.500 0.022 0.000 1.062 113 K HN 0.008 nan 8.250 nan 0.000 0.465 114 V N 5.158 125.083 119.914 0.018 0.000 2.357 114 V HA 0.192 4.311 4.120 -0.001 0.000 0.284 114 V C -2.230 173.873 176.094 0.015 0.000 1.018 114 V CA -2.393 59.915 62.300 0.014 0.000 0.841 114 V CB 1.171 33.002 31.823 0.012 0.000 0.991 114 V HN 0.651 nan 8.190 nan 0.000 0.437 115 P HA 0.122 nan 4.420 nan 0.000 0.258 115 P C 1.059 178.368 177.300 0.014 0.000 1.172 115 P CA 1.436 64.544 63.100 0.014 0.000 0.762 115 P CB 0.360 32.067 31.700 0.010 0.000 0.764 116 G N 2.766 111.577 108.800 0.018 0.000 2.184 116 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.264 116 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.264 116 G C 1.062 175.974 174.900 0.020 0.000 0.975 116 G CA 0.385 45.496 45.100 0.019 0.000 0.642 116 G HN 0.496 nan 8.290 nan 0.000 0.536 117 K N -0.611 119.801 120.400 0.021 0.000 2.354 117 K HA 0.529 4.848 4.320 -0.001 0.000 0.210 117 K C 1.273 177.889 176.600 0.026 0.000 1.184 117 K CA 1.292 57.591 56.287 0.019 0.000 0.880 117 K CB 0.502 33.010 32.500 0.013 0.000 1.328 117 K HN 1.512 nan 8.250 nan 0.000 0.466 118 G N 0.593 109.410 108.800 0.029 0.000 2.325 118 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.285 118 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.285 118 G C -1.447 173.472 174.900 0.032 0.000 1.303 118 G CA -0.750 44.371 45.100 0.036 0.000 0.970 118 G HN -0.319 nan 8.290 nan 0.000 0.490 119 R N -0.743 119.780 120.500 0.037 0.000 2.441 119 R HA 0.460 4.799 4.340 -0.001 0.000 0.284 119 R C 0.586 176.903 176.300 0.028 0.000 1.070 119 R CA -0.414 55.707 56.100 0.035 0.000 1.047 119 R CB 0.674 31.001 30.300 0.044 0.000 1.016 119 R HN 0.007 nan 8.270 nan 0.000 0.477 120 V N 2.758 122.686 119.914 0.025 0.000 2.962 120 V HA 0.532 4.652 4.120 -0.001 0.000 0.313 120 V C -0.011 176.098 176.094 0.026 0.000 1.099 120 V CA -1.411 60.898 62.300 0.015 0.000 0.971 120 V CB 1.843 33.668 31.823 0.003 0.000 1.028 120 V HN 0.178 nan 8.190 nan 0.000 0.430 121 I N 2.614 123.194 120.570 0.017 0.000 2.588 121 I HA 0.176 4.345 4.170 -0.001 0.000 0.283 121 I C 0.415 176.548 176.117 0.028 0.000 1.119 121 I CA 0.614 61.936 61.300 0.037 0.000 1.419 121 I CB 0.597 38.622 38.000 0.042 0.000 1.394 121 I HN 0.443 nan 8.210 nan 0.000 0.562 122 T N 3.860 118.452 114.554 0.064 0.000 2.847 122 T HA 0.384 4.733 4.350 -0.001 0.000 0.279 122 T C -1.837 172.897 174.700 0.057 0.000 0.984 122 T CA -1.433 60.702 62.100 0.058 0.000 0.988 122 T CB 1.059 69.977 68.868 0.083 0.000 1.040 122 T HN 0.391 nan 8.240 nan 0.000 0.528 123 P HA -0.077 nan 4.420 nan 0.000 0.216 123 P C 1.491 178.840 177.300 0.081 0.000 1.150 123 P CA 1.086 64.214 63.100 0.047 0.000 0.837 123 P CB 0.078 31.800 31.700 0.036 0.000 0.786 124 K N -0.341 120.127 120.400 0.115 0.000 2.057 124 K HA -0.077 4.242 4.320 -0.001 0.000 0.206 124 K C 2.207 178.922 176.600 0.191 0.000 1.050 124 K CA 1.711 58.104 56.287 0.176 0.000 0.935 124 K CB -0.980 31.642 32.500 0.204 0.000 0.715 124 K HN 0.072 nan 8.250 nan 0.000 0.439 125 G N 1.144 110.055 108.800 0.185 0.000 2.422 125 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.218 125 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.218 125 G C 1.573 176.488 174.900 0.025 0.000 1.146 125 G CA 0.667 45.746 45.100 -0.034 0.000 0.769 125 G HN 0.316 nan 8.290 nan 0.000 0.547 126 R N 0.357 120.915 120.500 0.098 0.000 2.081 126 R HA 0.061 4.401 4.340 -0.001 0.000 0.235 126 R C 2.348 178.730 176.300 0.138 0.000 1.131 126 R CA 1.717 57.913 56.100 0.160 0.000 0.960 126 R CB -0.372 29.958 30.300 0.050 0.000 0.856 126 R HN 0.403 nan 8.270 nan 0.000 0.436 127 S N -0.353 115.405 115.700 0.096 0.000 2.383 127 S HA -0.147 4.323 4.470 -0.001 0.000 0.227 127 S C 1.514 176.150 174.600 0.061 0.000 1.026 127 S CA 0.793 59.038 58.200 0.076 0.000 0.981 127 S CB -0.090 63.159 63.200 0.083 0.000 0.818 127 S HN 0.151 nan 8.310 nan 0.000 0.472 128 F N 3.355 123.233 119.950 -0.119 0.000 2.069 128 F HA -0.186 4.340 4.527 -0.001 0.000 0.298 128 F C 1.731 177.403 175.800 -0.213 0.000 1.113 128 F CA 1.234 59.108 58.000 -0.210 0.000 1.214 128 F CB -0.326 38.376 39.000 -0.497 0.000 0.978 128 F HN -0.032 nan 8.300 nan 0.000 0.474 129 L N -0.141 120.969 121.223 -0.187 0.000 2.046 129 L HA -0.221 4.118 4.340 -0.001 0.000 0.208 129 L C 2.132 178.838 176.870 -0.273 0.000 1.077 129 L CA 1.549 56.198 54.840 -0.318 0.000 0.747 129 L CB -0.867 41.015 42.059 -0.296 0.000 0.896 129 L HN 0.112 nan 8.230 nan 0.000 0.432 130 D N -0.120 120.206 120.400 -0.123 0.000 2.178 130 D HA -0.173 4.466 4.640 -0.001 0.000 0.202 130 D C 2.080 178.315 176.300 -0.108 0.000 0.974 130 D CA 0.931 54.883 54.000 -0.079 0.000 0.841 130 D CB -0.003 40.817 40.800 0.033 0.000 0.953 130 D HN 0.233 nan 8.370 nan 0.000 0.478 131 K N 0.670 120.994 120.400 -0.127 0.000 2.057 131 K HA -0.100 4.219 4.320 -0.001 0.000 0.207 131 K C 2.120 178.612 176.600 -0.180 0.000 1.049 131 K CA 0.858 57.068 56.287 -0.128 0.000 0.931 131 K CB -0.101 32.331 32.500 -0.113 0.000 0.714 131 K HN 0.084 nan 8.250 nan 0.000 0.440 132 I N 1.005 121.404 120.570 -0.285 0.000 2.252 132 I HA -0.212 3.957 4.170 -0.001 0.000 0.245 132 I C 2.518 178.504 176.117 -0.218 0.000 1.102 132 I CA 1.029 62.152 61.300 -0.294 0.000 1.385 132 I CB -0.354 37.379 38.000 -0.445 0.000 1.064 132 I HN 0.246 nan 8.210 nan 0.000 0.414 133 A N 0.478 123.169 122.820 -0.214 0.000 1.908 133 A HA -0.213 4.106 4.320 -0.001 0.000 0.218 133 A C 2.391 179.908 177.584 -0.113 0.000 1.181 133 A CA 2.492 54.429 52.037 -0.165 0.000 0.627 133 A CB -1.110 17.786 19.000 -0.173 0.000 0.818 133 A HN 0.380 nan 8.150 nan 0.000 0.445 134 T N -0.057 114.437 114.554 -0.099 0.000 2.746 134 T HA -0.136 4.213 4.350 -0.001 0.000 0.267 134 T C 1.848 176.507 174.700 -0.069 0.000 1.039 134 T CA 0.429 62.488 62.100 -0.068 0.000 1.142 134 T CB 0.008 68.843 68.868 -0.055 0.000 0.866 134 T HN -0.027 nan 8.240 nan 0.000 0.444 135 E N 0.188 120.336 120.200 -0.086 0.000 2.051 135 E HA -0.097 4.252 4.350 -0.001 0.000 0.192 135 E C 1.677 178.233 176.600 -0.073 0.000 0.991 135 E CA 0.083 56.436 56.400 -0.078 0.000 0.799 135 E CB 0.363 30.007 29.700 -0.093 0.000 0.748 135 E HN 0.092 nan 8.360 nan 0.000 0.449 136 L N 1.548 122.718 121.223 -0.089 0.000 2.046 136 L HA -0.060 4.279 4.340 -0.001 0.000 0.208 136 L C 1.524 178.358 176.870 -0.060 0.000 1.077 136 L CA 0.649 55.442 54.840 -0.078 0.000 0.747 136 L CB -0.280 41.721 42.059 -0.096 0.000 0.896 136 L HN -0.056 nan 8.230 nan 0.000 0.432 137 K N 0.114 120.480 120.400 -0.058 0.000 2.026 137 K HA -0.224 4.072 4.320 -0.039 0.000 0.208 137 K C 1.977 178.556 176.600 -0.035 0.000 1.048 137 K CA 1.324 57.586 56.287 -0.042 0.000 0.929 137 K CB -0.095 32.383 32.500 -0.037 0.000 0.713 137 K HN 0.370 nan 8.250 nan 0.000 0.439 138 K N 0.274 120.652 120.400 -0.037 0.000 2.063 138 K HA -0.196 4.123 4.320 -0.001 0.000 0.208 138 K C 2.195 178.777 176.600 -0.030 0.000 1.048 138 K CA 1.755 58.023 56.287 -0.031 0.000 0.928 138 K CB -0.148 32.333 32.500 -0.032 0.000 0.713 138 K HN 0.364 nan 8.250 nan 0.000 0.442 139 E N 1.207 121.386 120.200 -0.035 0.000 2.051 139 E HA -0.196 4.153 4.350 -0.001 0.000 0.192 139 E C 2.037 178.620 176.600 -0.028 0.000 0.991 139 E CA 0.967 57.348 56.400 -0.032 0.000 0.799 139 E CB -0.013 29.665 29.700 -0.037 0.000 0.748 139 E HN 0.208 nan 8.360 nan 0.000 0.449 140 L N 0.960 122.166 121.223 -0.030 0.000 2.042 140 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 140 L C 2.628 179.485 176.870 -0.022 0.000 1.076 140 L CA 1.122 55.947 54.840 -0.025 0.000 0.749 140 L CB -0.458 41.586 42.059 -0.025 0.000 0.893 140 L HN 0.152 nan 8.230 nan 0.000 0.432 141 E N -0.075 120.112 120.200 -0.022 0.000 2.153 141 E HA -0.261 4.078 4.350 -0.018 0.000 0.194 141 E C 1.970 178.558 176.600 -0.019 0.000 0.988 141 E CA 1.248 57.636 56.400 -0.019 0.000 0.811 141 E CB 0.020 29.709 29.700 -0.018 0.000 0.746 141 E HN 0.572 nan 8.360 nan 0.000 0.466 142 E N 0.282 120.470 120.200 -0.020 0.000 2.060 142 E HA -0.050 4.300 4.350 -0.001 0.000 0.189 142 E C 2.195 178.783 176.600 -0.020 0.000 0.974 142 E CA 0.385 56.774 56.400 -0.020 0.000 0.808 142 E CB 0.091 29.779 29.700 -0.020 0.000 0.768 142 E HN 0.131 nan 8.360 nan 0.000 0.453 143 I N 0.743 121.300 120.570 -0.021 0.000 2.235 143 I HA -0.191 3.979 4.170 -0.001 0.000 0.241 143 I C 2.403 178.506 176.117 -0.023 0.000 1.085 143 I CA 0.712 61.999 61.300 -0.021 0.000 1.378 143 I CB -0.148 37.840 38.000 -0.020 0.000 1.076 143 I HN 0.185 nan 8.210 nan 0.000 0.415 144 I N 1.147 121.703 120.570 -0.023 0.000 2.179 144 I HA -0.190 3.979 4.170 -0.001 0.000 0.242 144 I C -0.426 175.673 176.117 -0.029 0.000 1.088 144 I CA 1.590 62.876 61.300 -0.024 0.000 1.357 144 I CB -1.575 36.412 38.000 -0.021 0.000 1.051 144 I HN 0.171 nan 8.210 nan 0.000 0.409 145 P HA -0.124 nan 4.420 nan 0.000 0.225 145 P C 0.989 178.269 177.300 -0.034 0.000 1.148 145 P CA 1.124 64.207 63.100 -0.029 0.000 0.779 145 P CB 0.021 31.707 31.700 -0.023 0.000 0.780 146 E N -1.001 119.179 120.200 -0.032 0.000 2.474 146 E HA 0.136 4.485 4.350 -0.001 0.000 0.195 146 E C 0.663 177.239 176.600 -0.040 0.000 1.039 146 E CA -0.110 56.270 56.400 -0.033 0.000 0.881 146 E CB -0.106 29.579 29.700 -0.026 0.000 0.970 146 E HN 0.347 nan 8.360 nan 0.000 0.486 147 L N 1.524 122.720 121.223 -0.045 0.000 2.461 147 L HA 0.085 4.424 4.340 -0.001 0.000 0.272 147 L C 0.967 177.792 176.870 -0.075 0.000 1.197 147 L CA -0.005 54.804 54.840 -0.051 0.000 0.836 147 L CB 0.366 42.395 42.059 -0.049 0.000 1.105 147 L HN -0.189 nan 8.230 nan 0.000 0.477 148 K N 2.015 122.371 120.400 -0.074 0.000 2.414 148 K HA -0.010 4.309 4.320 -0.001 0.000 0.272 148 K C 0.727 177.219 176.600 -0.181 0.000 0.993 148 K CA 0.092 56.317 56.287 -0.104 0.000 0.964 148 K CB 0.739 33.201 32.500 -0.064 0.000 0.925 148 K HN 0.483 nan 8.250 nan 0.000 0.487 149 K N 1.907 122.108 120.400 -0.332 0.000 2.044 149 K HA -0.059 4.260 4.320 -0.001 0.000 0.204 149 K C 0.065 176.280 176.600 -0.641 0.000 1.049 149 K CA 1.268 57.157 56.287 -0.664 0.000 0.945 149 K CB 0.044 31.817 32.500 -1.211 0.000 0.724 149 K HN 0.408 nan 8.250 nan 0.000 0.440 150 Y N 0.000 120.300 120.300 0.001 0.000 2.660 150 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 150 Y CA 0.000 58.100 58.100 0.001 0.000 1.940 150 Y CB 0.000 38.460 38.460 0.001 0.000 1.050 150 Y HN 0.000 nan 8.280 nan 0.000 0.758