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 3f0y_1_D DATA FIRST_RESID 128 DATA SEQUENCE DDNINTLWTG VNPTEANCQM MDSSESNDCK LILTLVKTGA LVTAFVYVIG DATA SEQUENCE VSNNFNMLTT YRNINFTAEL FFDSAGNLLT SLSSLKTPLN HKSGQNMATG DATA SEQUENCE AITNAKSFMP STTAYPFNNN SREKENYIYG TCHYTASDHT AFPIDISVML DATA SEQUENCE NQRAIRADTS YCIRITWSWN TGDAPEGQTS ATTLVTSPFT FYYIREDD 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 128 D HA 0.000 nan 4.640 nan 0.000 0.175 128 D C 0.000 176.241 176.300 -0.099 0.000 2.045 128 D CA 0.000 53.958 54.000 -0.071 0.000 0.868 128 D CB 0.000 40.760 40.800 -0.068 0.000 0.688 129 D N 2.069 122.412 120.400 -0.094 0.000 2.263 129 D HA -0.097 4.543 4.640 0.000 0.000 0.208 129 D C 1.298 177.511 176.300 -0.146 0.000 0.971 129 D CA 0.926 54.860 54.000 -0.110 0.000 0.867 129 D CB 0.312 41.054 40.800 -0.097 0.000 0.929 129 D HN 0.319 nan 8.370 nan 0.000 0.492 130 N N 0.439 119.050 118.700 -0.148 0.000 2.205 130 N HA -0.149 4.591 4.740 0.000 0.000 0.186 130 N C 1.967 177.317 175.510 -0.267 0.000 1.015 130 N CA 1.096 54.039 53.050 -0.179 0.000 0.862 130 N CB -0.368 38.052 38.487 -0.112 0.000 0.986 130 N HN 0.577 nan 8.380 nan 0.000 0.429 131 I N -2.145 118.205 120.570 -0.368 0.000 3.291 131 I HA 0.047 4.217 4.170 0.000 0.000 0.279 131 I C 0.676 176.637 176.117 -0.261 0.000 1.294 131 I CA 0.838 61.687 61.300 -0.750 0.000 1.428 131 I CB -0.146 37.486 38.000 -0.613 0.000 1.070 131 I HN -0.158 nan 8.210 nan 0.000 0.478 132 N N 1.385 120.015 118.700 -0.116 0.000 2.461 132 N HA 0.056 4.796 4.740 0.000 0.000 0.188 132 N C -0.018 175.594 175.510 0.170 0.000 1.134 132 N CA 0.429 53.484 53.050 0.008 0.000 0.878 132 N CB 0.262 38.696 38.487 -0.088 0.000 0.972 132 N HN 0.365 nan 8.380 nan 0.000 0.456 133 T N 1.083 115.669 114.554 0.053 0.000 2.823 133 T HA 0.451 4.801 4.350 0.000 0.000 0.279 133 T C -0.714 173.898 174.700 -0.147 0.000 0.998 133 T CA -0.458 61.597 62.100 -0.075 0.000 0.994 133 T CB 2.016 70.625 68.868 -0.432 0.000 0.960 133 T HN -0.128 nan 8.240 nan 0.000 0.448 134 L N 5.997 126.999 121.223 -0.368 0.000 2.372 134 L HA 0.803 5.143 4.340 0.000 0.000 0.274 134 L C -1.540 175.311 176.870 -0.032 0.000 0.988 134 L CA -0.266 54.292 54.840 -0.470 0.000 0.833 134 L CB 0.781 42.066 42.059 -1.289 0.000 1.236 134 L HN 0.790 nan 8.230 nan 0.000 0.410 135 W N 2.779 124.002 121.300 -0.128 0.000 2.988 135 W HA 0.506 5.167 4.660 0.000 0.000 0.355 135 W C -0.015 176.488 176.519 -0.027 0.000 1.233 135 W CA -0.475 56.845 57.345 -0.043 0.000 1.176 135 W CB 0.350 29.807 29.460 -0.004 0.000 1.477 135 W HN 0.473 nan 8.180 nan 0.000 0.582 136 T N -0.558 113.951 114.554 -0.075 0.000 3.100 136 T HA 0.447 4.797 4.350 0.000 0.000 0.253 136 T C 0.978 175.349 174.700 -0.549 0.000 1.118 136 T CA 0.826 62.781 62.100 -0.242 0.000 1.058 136 T CB -0.699 68.065 68.868 -0.173 0.000 0.953 136 T HN 1.947 nan 8.240 nan 0.000 0.515 137 G N 0.703 108.710 108.800 -1.320 0.000 2.781 137 G HA2 -0.059 3.901 3.960 0.000 0.000 0.683 137 G HA3 -0.059 3.901 3.960 0.000 0.000 0.683 137 G C -0.686 173.620 174.900 -0.990 0.000 1.390 137 G CA -0.633 43.607 45.100 -1.434 0.000 0.850 137 G HN 0.620 nan 8.290 nan 0.000 0.557 138 V N 1.322 120.802 119.914 -0.724 0.000 2.465 138 V HA 0.463 4.584 4.120 0.000 0.000 0.279 138 V C 1.072 177.056 176.094 -0.182 0.000 1.045 138 V CA 0.596 62.700 62.300 -0.327 0.000 0.938 138 V CB 1.309 33.048 31.823 -0.139 0.000 0.986 138 V HN 1.644 nan 8.190 nan 0.000 0.467 139 N N 4.074 122.710 118.700 -0.107 0.000 2.691 139 N HA -0.142 4.599 4.740 0.000 0.000 0.277 139 N C -2.466 172.991 175.510 -0.088 0.000 1.029 139 N CA 0.018 53.029 53.050 -0.064 0.000 0.798 139 N CB -0.589 37.897 38.487 -0.002 0.000 0.922 139 N HN 0.488 nan 8.380 nan 0.000 0.562 140 P HA 0.006 nan 4.420 nan 0.000 0.265 140 P C 0.956 178.211 177.300 -0.075 0.000 1.187 140 P CA -0.077 62.957 63.100 -0.110 0.000 0.766 140 P CB 0.510 32.134 31.700 -0.126 0.000 0.820 141 T N 0.234 114.752 114.554 -0.060 0.000 2.684 141 T HA -0.108 4.242 4.350 0.000 0.000 0.267 141 T C 0.678 175.351 174.700 -0.045 0.000 1.036 141 T CA 1.462 63.537 62.100 -0.043 0.000 1.148 141 T CB -0.204 68.644 68.868 -0.034 0.000 0.863 141 T HN 0.471 nan 8.240 nan 0.000 0.436 142 E N 0.376 120.544 120.200 -0.054 0.000 2.222 142 E HA 0.636 4.986 4.350 0.000 0.000 0.267 142 E C -0.396 176.158 176.600 -0.075 0.000 0.963 142 E CA -0.761 55.605 56.400 -0.057 0.000 0.837 142 E CB 1.304 30.974 29.700 -0.051 0.000 1.183 142 E HN 0.277 nan 8.360 nan 0.000 0.403 143 A N 2.214 124.985 122.820 -0.082 0.000 2.546 143 A HA -0.015 4.305 4.320 0.000 0.000 0.243 143 A C 0.750 178.269 177.584 -0.108 0.000 1.063 143 A CA 0.027 51.996 52.037 -0.112 0.000 0.757 143 A CB -0.336 18.590 19.000 -0.125 0.000 0.991 143 A HN 0.625 nan 8.150 nan 0.000 0.503 144 N N 0.622 119.249 118.700 -0.123 0.000 2.184 144 N HA 0.114 4.854 4.740 0.000 0.000 0.206 144 N C -0.364 175.082 175.510 -0.107 0.000 1.151 144 N CA 0.174 53.161 53.050 -0.106 0.000 0.878 144 N CB 0.047 38.471 38.487 -0.106 0.000 1.014 144 N HN 0.503 nan 8.380 nan 0.000 0.512 145 C N 0.544 119.761 119.300 -0.139 0.000 2.686 145 C HA 0.484 4.944 4.460 0.000 0.000 0.318 145 C C -1.196 173.691 174.990 -0.171 0.000 1.160 145 C CA -0.642 58.291 59.018 -0.143 0.000 1.396 145 C CB 1.015 28.656 27.740 -0.165 0.000 1.924 145 C HN 0.472 nan 8.230 nan 0.000 0.471 146 Q N 4.735 124.461 119.800 -0.123 0.000 2.509 146 Q HA 0.313 4.653 4.340 0.000 0.000 0.236 146 Q C 0.376 176.318 176.000 -0.098 0.000 1.073 146 Q CA -0.388 55.345 55.803 -0.116 0.000 0.867 146 Q CB 1.076 29.775 28.738 -0.065 0.000 1.181 146 Q HN 0.906 nan 8.270 nan 0.000 0.526 147 M N 3.063 122.558 119.600 -0.175 0.000 2.216 147 M HA 0.152 4.632 4.480 0.000 0.000 0.264 147 M C 0.090 176.406 176.300 0.026 0.000 1.080 147 M CA 1.464 56.709 55.300 -0.092 0.000 1.153 147 M CB 0.443 32.869 32.600 -0.291 0.000 1.356 147 M HN 0.575 nan 8.290 nan 0.000 0.432 148 M N 1.029 120.634 119.600 0.008 0.000 2.235 148 M HA 0.072 4.553 4.480 0.000 0.000 0.351 148 M C 0.601 176.924 176.300 0.039 0.000 1.178 148 M CA -0.382 54.958 55.300 0.067 0.000 1.143 148 M CB 0.633 33.282 32.600 0.082 0.000 1.530 148 M HN 0.103 nan 8.290 nan 0.000 0.461 149 D N 0.612 121.040 120.400 0.047 0.000 2.144 149 D HA -0.113 4.527 4.640 0.000 0.000 0.200 149 D C 1.939 178.248 176.300 0.016 0.000 0.978 149 D CA 1.713 55.732 54.000 0.031 0.000 0.833 149 D CB -0.140 40.679 40.800 0.031 0.000 0.961 149 D HN 0.714 nan 8.370 nan 0.000 0.470 150 S N 0.072 115.781 115.700 0.014 0.000 2.447 150 S HA -0.048 4.423 4.470 0.000 0.000 0.233 150 S C 1.241 175.844 174.600 0.005 0.000 1.006 150 S CA 0.071 58.274 58.200 0.005 0.000 0.957 150 S CB -0.171 63.029 63.200 0.001 0.000 0.773 150 S HN -0.085 nan 8.310 nan 0.000 0.507 151 S N 2.039 117.742 115.700 0.006 0.000 2.549 151 S HA 0.388 4.858 4.470 0.000 0.000 0.283 151 S C 0.266 174.861 174.600 -0.009 0.000 1.320 151 S CA -0.257 57.939 58.200 -0.006 0.000 1.058 151 S CB 0.258 63.445 63.200 -0.022 0.000 0.882 151 S HN 0.691 nan 8.310 nan 0.000 0.498 152 E N 0.259 120.452 120.200 -0.012 0.000 2.877 152 E HA -0.165 4.185 4.350 0.000 0.000 0.247 152 E C -0.553 176.033 176.600 -0.023 0.000 1.237 152 E CA 0.550 56.941 56.400 -0.015 0.000 1.624 152 E CB -1.436 28.256 29.700 -0.013 0.000 2.003 152 E HN 0.711 nan 8.360 nan 0.000 0.595 153 S N 0.122 115.804 115.700 -0.030 0.000 2.713 153 S HA 0.579 5.049 4.470 0.000 0.000 0.296 153 S C -0.047 174.517 174.600 -0.060 0.000 1.114 153 S CA -0.650 57.526 58.200 -0.039 0.000 0.997 153 S CB 0.526 63.705 63.200 -0.036 0.000 1.249 153 S HN 0.461 nan 8.310 nan 0.000 0.534 154 N N 2.555 121.213 118.700 -0.071 0.000 2.357 154 N HA 0.117 4.857 4.740 0.000 0.000 0.257 154 N C -0.087 175.345 175.510 -0.130 0.000 1.250 154 N CA 0.350 53.337 53.050 -0.106 0.000 0.862 154 N CB 0.234 38.661 38.487 -0.101 0.000 1.066 154 N HN 0.776 nan 8.380 nan 0.000 0.468 155 D N -1.133 119.144 120.400 -0.204 0.000 2.469 155 D HA 0.120 4.760 4.640 0.000 0.000 0.213 155 D C 0.285 176.335 176.300 -0.416 0.000 1.135 155 D CA -0.339 53.516 54.000 -0.241 0.000 0.834 155 D CB -0.495 40.182 40.800 -0.205 0.000 1.009 155 D HN 0.493 nan 8.370 nan 0.000 0.507 156 C N -1.271 117.764 119.300 -0.442 0.000 3.295 156 C HA 0.686 5.146 4.460 0.000 0.000 0.341 156 C C -1.586 173.221 174.990 -0.305 0.000 1.418 156 C CA -1.309 57.420 59.018 -0.482 0.000 1.240 156 C CB 1.311 28.471 27.740 -0.967 0.000 1.562 156 C HN -0.022 nan 8.230 nan 0.000 0.457 157 K N 1.234 121.489 120.400 -0.242 0.000 2.292 157 K HA 0.554 4.874 4.320 0.000 0.000 0.270 157 K C -0.960 175.506 176.600 -0.224 0.000 1.062 157 K CA -0.378 55.792 56.287 -0.196 0.000 0.916 157 K CB 1.451 33.862 32.500 -0.147 0.000 1.166 157 K HN 0.579 nan 8.250 nan 0.000 0.458 158 L N 5.349 126.452 121.223 -0.200 0.000 2.315 158 L HA 0.220 4.560 4.340 0.000 0.000 0.283 158 L C -0.722 176.032 176.870 -0.193 0.000 1.089 158 L CA -0.168 54.574 54.840 -0.163 0.000 0.833 158 L CB 0.257 42.275 42.059 -0.068 0.000 1.170 158 L HN 0.474 nan 8.230 nan 0.000 0.442 159 I N 6.930 127.301 120.570 -0.332 0.000 2.304 159 I HA 0.299 4.470 4.170 0.000 0.000 0.291 159 I C -0.448 175.582 176.117 -0.145 0.000 1.018 159 I CA -0.481 60.590 61.300 -0.381 0.000 1.260 159 I CB 0.936 38.400 38.000 -0.895 0.000 1.390 159 I HN 0.487 nan 8.210 nan 0.000 0.475 160 L N 6.855 128.094 121.223 0.026 0.000 2.409 160 L HA 0.603 4.943 4.340 0.000 0.000 0.272 160 L C -0.569 176.462 176.870 0.267 0.000 0.980 160 L CA 0.205 55.148 54.840 0.172 0.000 0.826 160 L CB 2.098 44.258 42.059 0.169 0.000 1.268 160 L HN 0.533 nan 8.230 nan 0.000 0.407 161 T N 6.267 121.032 114.554 0.353 0.000 2.847 161 T HA 0.568 4.918 4.350 0.000 0.000 0.291 161 T C -0.606 174.196 174.700 0.169 0.000 0.998 161 T CA -0.283 62.033 62.100 0.361 0.000 0.967 161 T CB 0.863 70.011 68.868 0.467 0.000 0.954 161 T HN 0.415 nan 8.240 nan 0.000 0.441 162 L N 3.523 124.799 121.223 0.088 0.000 2.287 162 L HA 0.704 5.044 4.340 0.000 0.000 0.287 162 L C -0.561 176.351 176.870 0.069 0.000 1.022 162 L CA -1.047 53.809 54.840 0.025 0.000 0.814 162 L CB 1.439 43.538 42.059 0.067 0.000 1.217 162 L HN 0.322 nan 8.230 nan 0.000 0.420 163 V N 3.293 123.195 119.914 -0.021 0.000 2.487 163 V HA 0.283 4.403 4.120 0.000 0.000 0.298 163 V C 0.048 176.096 176.094 -0.076 0.000 1.028 163 V CA -1.007 61.284 62.300 -0.015 0.000 0.860 163 V CB 1.970 33.725 31.823 -0.113 0.000 0.991 163 V HN 0.633 nan 8.190 nan 0.000 0.427 164 K N 3.010 123.366 120.400 -0.073 0.000 2.383 164 K HA 0.367 4.687 4.320 0.000 0.000 0.286 164 K C 0.145 176.659 176.600 -0.144 0.000 1.051 164 K CA 0.104 56.269 56.287 -0.204 0.000 0.974 164 K CB 0.554 32.854 32.500 -0.333 0.000 0.968 164 K HN 0.890 nan 8.250 nan 0.000 0.475 165 T N 0.429 114.909 114.554 -0.124 0.000 3.068 165 T HA 0.455 4.805 4.350 0.000 0.000 0.364 165 T C 0.688 175.362 174.700 -0.043 0.000 1.161 165 T CA -0.307 61.758 62.100 -0.059 0.000 1.155 165 T CB 1.078 69.951 68.868 0.008 0.000 1.060 165 T HN 0.797 nan 8.240 nan 0.000 0.513 166 G N 3.136 111.901 108.800 -0.058 0.000 2.611 166 G HA2 -0.163 3.797 3.960 0.000 0.000 0.301 166 G HA3 -0.163 3.797 3.960 0.000 0.000 0.301 166 G C 1.237 176.103 174.900 -0.057 0.000 1.233 166 G CA 0.383 45.453 45.100 -0.050 0.000 0.993 166 G HN 1.777 nan 8.290 nan 0.000 0.553 167 A N -0.331 122.468 122.820 -0.035 0.000 2.209 167 A HA 0.546 4.866 4.320 0.000 0.000 0.212 167 A C 1.258 178.831 177.584 -0.018 0.000 1.158 167 A CA 1.421 53.442 52.037 -0.027 0.000 0.742 167 A CB -0.307 18.687 19.000 -0.010 0.000 0.790 167 A HN 0.718 nan 8.150 nan 0.000 0.472 168 L N -1.105 120.105 121.223 -0.022 0.000 2.313 168 L HA 0.542 4.882 4.340 0.000 0.000 0.268 168 L C -0.623 176.146 176.870 -0.169 0.000 1.010 168 L CA -1.043 53.782 54.840 -0.025 0.000 0.814 168 L CB 1.886 44.017 42.059 0.121 0.000 1.304 168 L HN -0.138 nan 8.230 nan 0.000 0.441 169 V N 0.057 119.730 119.914 -0.400 0.000 2.435 169 V HA 0.274 4.394 4.120 0.000 0.000 0.290 169 V C -0.003 175.645 176.094 -0.742 0.000 1.030 169 V CA -0.414 61.530 62.300 -0.593 0.000 0.881 169 V CB 1.800 33.069 31.823 -0.922 0.000 0.983 169 V HN 0.750 nan 8.190 nan 0.000 0.445 170 T N 5.063 119.219 114.554 -0.662 0.000 2.723 170 T HA 0.527 4.877 4.350 0.000 0.000 0.297 170 T C 0.179 174.476 174.700 -0.673 0.000 0.925 170 T CA -0.107 61.420 62.100 -0.953 0.000 1.030 170 T CB 0.804 69.269 68.868 -0.671 0.000 0.905 170 T HN 0.847 nan 8.240 nan 0.000 0.502 171 A N 3.995 126.289 122.820 -0.876 0.000 2.260 171 A HA 0.710 5.030 4.320 0.000 0.000 0.314 171 A C -0.805 176.495 177.584 -0.472 0.000 1.257 171 A CA -0.657 50.927 52.037 -0.754 0.000 0.871 171 A CB 0.174 18.302 19.000 -1.455 0.000 1.166 171 A HN 0.810 nan 8.150 nan 0.000 0.522 172 F N 3.646 123.461 119.950 -0.225 0.000 2.460 172 F HA 0.617 5.144 4.527 0.000 0.000 0.341 172 F C -0.844 175.077 175.800 0.202 0.000 1.130 172 F CA -0.679 57.321 58.000 -0.000 0.000 0.962 172 F CB 1.618 40.641 39.000 0.038 0.000 1.171 172 F HN 0.469 nan 8.300 nan 0.000 0.436 173 V N 8.180 128.091 119.914 -0.005 0.000 2.808 173 V HA 0.724 4.845 4.120 0.000 0.000 0.308 173 V C -1.909 174.428 176.094 0.405 0.000 1.099 173 V CA -0.438 62.009 62.300 0.244 0.000 0.920 173 V CB 2.025 34.131 31.823 0.472 0.000 1.014 173 V HN 0.801 nan 8.190 nan 0.000 0.425 174 Y N 3.543 123.961 120.300 0.197 0.000 2.725 174 Y HA 0.870 5.421 4.550 0.000 0.000 0.333 174 Y C -1.579 174.366 175.900 0.076 0.000 1.242 174 Y CA -1.348 56.881 58.100 0.214 0.000 1.059 174 Y CB 1.402 39.921 38.460 0.098 0.000 1.306 174 Y HN 0.381 nan 8.280 nan 0.000 0.454 175 V N 2.273 122.219 119.914 0.054 0.000 2.680 175 V HA 0.556 4.676 4.120 0.000 0.000 0.309 175 V C -0.584 175.553 176.094 0.073 0.000 1.052 175 V CA -0.871 61.364 62.300 -0.109 0.000 0.908 175 V CB 1.865 33.529 31.823 -0.266 0.000 1.001 175 V HN 0.688 nan 8.190 nan 0.000 0.431 176 I N 3.042 123.614 120.570 0.003 0.000 2.382 176 I HA 0.501 4.671 4.170 0.000 0.000 0.285 176 I C 0.936 177.072 176.117 0.033 0.000 1.007 176 I CA -0.337 61.010 61.300 0.077 0.000 1.142 176 I CB 1.618 39.657 38.000 0.064 0.000 1.289 176 I HN 0.773 nan 8.210 nan 0.000 0.453 177 G N 4.149 113.055 108.800 0.176 0.000 2.491 177 G HA2 0.378 4.338 3.960 0.000 0.000 0.242 177 G HA3 0.378 4.338 3.960 0.000 0.000 0.242 177 G C 0.503 175.461 174.900 0.097 0.000 1.266 177 G CA -0.150 45.109 45.100 0.265 0.000 0.844 177 G HN 0.444 nan 8.290 nan 0.000 0.571 178 V N 1.215 121.147 119.914 0.030 0.000 3.102 178 V HA 0.102 4.223 4.120 0.000 0.000 0.225 178 V C 1.639 177.746 176.094 0.022 0.000 1.301 178 V CA 1.062 63.360 62.300 -0.004 0.000 1.308 178 V CB -0.122 31.661 31.823 -0.068 0.000 1.129 178 V HN 0.893 nan 8.190 nan 0.000 0.502 179 S N 1.317 117.029 115.700 0.020 0.000 2.572 179 S HA 0.079 4.549 4.470 0.000 0.000 0.279 179 S C 0.922 175.567 174.600 0.076 0.000 1.341 179 S CA -0.100 58.122 58.200 0.038 0.000 1.043 179 S CB 0.572 63.788 63.200 0.026 0.000 0.887 179 S HN 0.376 nan 8.310 nan 0.000 0.516 180 N N 2.627 121.355 118.700 0.047 0.000 2.104 180 N HA -0.165 4.576 4.740 0.000 0.000 0.190 180 N C 1.604 177.144 175.510 0.050 0.000 1.024 180 N CA 1.495 54.569 53.050 0.040 0.000 0.853 180 N CB -0.976 37.525 38.487 0.024 0.000 1.008 180 N HN 0.857 nan 8.380 nan 0.000 0.424 181 N N -0.275 118.463 118.700 0.063 0.000 2.120 181 N HA -0.163 4.577 4.740 0.000 0.000 0.188 181 N C 1.644 177.205 175.510 0.084 0.000 1.024 181 N CA 0.723 53.816 53.050 0.071 0.000 0.852 181 N CB -0.135 38.389 38.487 0.061 0.000 1.003 181 N HN 0.122 nan 8.380 nan 0.000 0.424 182 F N 2.211 122.129 119.950 -0.052 0.000 2.146 182 F HA -0.021 4.506 4.527 0.000 0.000 0.298 182 F C 2.130 177.882 175.800 -0.081 0.000 1.096 182 F CA 1.120 59.058 58.000 -0.104 0.000 1.275 182 F CB -0.436 38.464 39.000 -0.167 0.000 1.008 182 F HN 0.029 nan 8.300 nan 0.000 0.480 183 N N 0.301 118.995 118.700 -0.010 0.000 2.223 183 N HA -0.160 4.580 4.740 0.000 0.000 0.185 183 N C 1.720 177.146 175.510 -0.141 0.000 1.016 183 N CA 1.480 54.476 53.050 -0.089 0.000 0.863 183 N CB -0.379 38.119 38.487 0.018 0.000 0.983 183 N HN 0.395 nan 8.380 nan 0.000 0.429 184 M N 0.192 119.747 119.600 -0.075 0.000 2.618 184 M HA 0.083 4.563 4.480 0.000 0.000 0.240 184 M C 1.493 177.801 176.300 0.014 0.000 1.123 184 M CA 0.158 55.426 55.300 -0.054 0.000 1.060 184 M CB 0.052 32.656 32.600 0.007 0.000 1.535 184 M HN 0.056 nan 8.290 nan 0.000 0.507 185 L N 0.117 121.337 121.223 -0.005 0.000 2.127 185 L HA -0.204 4.136 4.340 0.000 0.000 0.211 185 L C 2.610 179.632 176.870 0.254 0.000 1.089 185 L CA 1.724 56.673 54.840 0.182 0.000 0.757 185 L CB -1.062 40.970 42.059 -0.045 0.000 0.899 185 L HN 0.465 nan 8.230 nan 0.000 0.434 186 T N -4.706 109.783 114.554 -0.110 0.000 3.051 186 T HA -0.131 4.219 4.350 0.000 0.000 0.269 186 T C 1.658 176.142 174.700 -0.360 0.000 1.127 186 T CA 1.212 63.059 62.100 -0.421 0.000 1.107 186 T CB -0.674 67.698 68.868 -0.826 0.000 0.898 186 T HN 0.484 nan 8.240 nan 0.000 0.517 187 T N -1.817 112.554 114.554 -0.306 0.000 3.113 187 T HA 0.177 4.527 4.350 0.000 0.000 0.256 187 T C 0.145 174.562 174.700 -0.471 0.000 1.131 187 T CA -0.343 61.496 62.100 -0.435 0.000 1.074 187 T CB -0.642 67.894 68.868 -0.554 0.000 0.944 187 T HN 0.523 nan 8.240 nan 0.000 0.516 188 Y N 1.368 121.685 120.300 0.028 0.000 2.457 188 Y HA 0.533 5.083 4.550 0.000 0.000 0.333 188 Y C 1.632 177.664 175.900 0.219 0.000 1.119 188 Y CA -1.620 56.537 58.100 0.095 0.000 1.143 188 Y CB 1.533 40.047 38.460 0.090 0.000 1.230 188 Y HN -0.045 nan 8.280 nan 0.000 0.469 189 R N 0.035 120.733 120.500 0.330 0.000 2.223 189 R HA 0.095 4.435 4.340 0.000 0.000 0.198 189 R C -0.610 175.904 176.300 0.356 0.000 0.984 189 R CA 0.539 56.829 56.100 0.317 0.000 1.018 189 R CB -0.043 30.369 30.300 0.187 0.000 0.945 189 R HN 0.582 nan 8.270 nan 0.000 0.479 190 N N 1.414 120.232 118.700 0.196 0.000 2.804 190 N HA 0.243 4.983 4.740 0.000 0.000 0.251 190 N C -1.254 174.156 175.510 -0.167 0.000 1.250 190 N CA -0.553 52.510 53.050 0.021 0.000 0.820 190 N CB 0.953 39.452 38.487 0.020 0.000 1.156 190 N HN 0.014 nan 8.380 nan 0.000 0.512 191 I N 1.540 121.793 120.570 -0.527 0.000 2.689 191 I HA 0.475 4.645 4.170 0.000 0.000 0.299 191 I C -0.731 174.908 176.117 -0.795 0.000 1.059 191 I CA -0.527 60.381 61.300 -0.654 0.000 1.055 191 I CB 2.137 39.696 38.000 -0.735 0.000 1.243 191 I HN 0.588 nan 8.210 nan 0.000 0.425 192 N N 4.979 123.413 118.700 -0.443 0.000 2.264 192 N HA 0.612 5.352 4.740 0.000 0.000 0.288 192 N C -1.656 173.790 175.510 -0.106 0.000 1.094 192 N CA -0.445 52.376 53.050 -0.381 0.000 0.817 192 N CB 3.010 41.344 38.487 -0.254 0.000 1.604 192 N HN 0.378 nan 8.380 nan 0.000 0.473 193 F N -1.687 118.253 119.950 -0.017 0.000 2.601 193 F HA 0.713 5.240 4.527 0.000 0.000 0.309 193 F C -1.119 174.819 175.800 0.229 0.000 1.089 193 F CA -0.761 57.304 58.000 0.108 0.000 0.940 193 F CB 2.051 41.158 39.000 0.177 0.000 1.273 193 F HN 0.255 nan 8.300 nan 0.000 0.450 194 T N 1.906 116.688 114.554 0.381 0.000 2.848 194 T HA 0.717 5.067 4.350 0.000 0.000 0.285 194 T C -0.637 174.247 174.700 0.307 0.000 0.995 194 T CA -0.617 61.645 62.100 0.269 0.000 0.970 194 T CB 1.605 70.534 68.868 0.101 0.000 0.976 194 T HN 0.948 nan 8.240 nan 0.000 0.441 195 A N 3.223 126.252 122.820 0.348 0.000 2.279 195 A HA 0.500 4.820 4.320 0.000 0.000 0.306 195 A C 0.143 177.749 177.584 0.036 0.000 1.300 195 A CA -0.532 51.643 52.037 0.230 0.000 0.925 195 A CB 0.109 19.325 19.000 0.360 0.000 1.152 195 A HN 0.811 nan 8.150 nan 0.000 0.544 196 E N 2.659 122.824 120.200 -0.059 0.000 2.109 196 E HA 0.408 4.758 4.350 0.000 0.000 0.278 196 E C -1.196 175.097 176.600 -0.513 0.000 0.954 196 E CA -0.186 56.023 56.400 -0.318 0.000 0.779 196 E CB 1.263 30.828 29.700 -0.225 0.000 1.093 196 E HN 0.615 nan 8.360 nan 0.000 0.401 197 L N 4.585 125.455 121.223 -0.588 0.000 2.298 197 L HA 0.482 4.822 4.340 0.000 0.000 0.284 197 L C -0.734 175.711 176.870 -0.708 0.000 1.013 197 L CA -0.628 53.898 54.840 -0.524 0.000 0.824 197 L CB 0.425 42.402 42.059 -0.138 0.000 1.221 197 L HN 0.428 nan 8.230 nan 0.000 0.418 198 F N 2.683 122.417 119.950 -0.359 0.000 2.469 198 F HA 0.622 5.149 4.527 0.000 0.000 0.332 198 F C -0.250 175.299 175.800 -0.419 0.000 1.103 198 F CA -0.579 57.311 58.000 -0.183 0.000 0.979 198 F CB 1.660 40.620 39.000 -0.068 0.000 1.137 198 F HN 0.151 nan 8.300 nan 0.000 0.463 199 F N 0.897 121.046 119.950 0.331 0.000 2.563 199 F HA 0.349 4.876 4.527 0.000 0.000 0.316 199 F C -0.002 175.961 175.800 0.271 0.000 1.076 199 F CA -1.255 56.912 58.000 0.278 0.000 0.921 199 F CB 1.259 40.438 39.000 0.298 0.000 1.209 199 F HN 0.432 nan 8.300 nan 0.000 0.462 200 D N -0.426 120.198 120.400 0.373 0.000 2.414 200 D HA 0.107 4.747 4.640 0.000 0.000 0.259 200 D C 1.227 177.711 176.300 0.307 0.000 1.269 200 D CA -0.090 54.054 54.000 0.241 0.000 1.028 200 D CB 0.256 41.146 40.800 0.151 0.000 1.093 200 D HN 0.457 nan 8.370 nan 0.000 0.545 201 S N -1.129 114.679 115.700 0.181 0.000 2.419 201 S HA -0.146 4.324 4.470 0.000 0.000 0.235 201 S C 1.765 176.542 174.600 0.294 0.000 1.019 201 S CA 0.822 59.142 58.200 0.200 0.000 0.982 201 S CB -0.764 62.487 63.200 0.086 0.000 0.789 201 S HN 0.687 nan 8.310 nan 0.000 0.490 202 A N 0.505 123.462 122.820 0.227 0.000 2.275 202 A HA 0.600 4.920 4.320 0.000 0.000 0.212 202 A C 1.642 179.341 177.584 0.192 0.000 1.201 202 A CA 0.398 52.546 52.037 0.184 0.000 0.843 202 A CB -0.957 18.122 19.000 0.132 0.000 0.873 202 A HN 1.520 nan 8.150 nan 0.000 0.492 203 G N -0.308 108.650 108.800 0.264 0.000 2.136 203 G HA2 -0.218 3.742 3.960 0.000 0.000 0.242 203 G HA3 -0.218 3.742 3.960 0.000 0.000 0.242 203 G C -0.261 174.820 174.900 0.302 0.000 0.989 203 G CA 0.015 45.236 45.100 0.203 0.000 0.682 203 G HN 0.467 nan 8.290 nan 0.000 0.522 204 N N 0.216 119.100 118.700 0.307 0.000 2.472 204 N HA 0.400 5.140 4.740 0.000 0.000 0.277 204 N C 0.328 176.020 175.510 0.303 0.000 1.081 204 N CA -0.491 52.717 53.050 0.263 0.000 0.973 204 N CB 1.736 40.314 38.487 0.151 0.000 1.105 204 N HN 0.315 nan 8.380 nan 0.000 0.470 205 L N 2.771 124.124 121.223 0.216 0.000 2.513 205 L HA 0.058 4.398 4.340 0.000 0.000 0.272 205 L C -0.249 176.577 176.870 -0.073 0.000 1.187 205 L CA 0.355 55.117 54.840 -0.130 0.000 0.895 205 L CB 0.063 42.042 42.059 -0.135 0.000 1.147 205 L HN 0.411 nan 8.230 nan 0.000 0.483 206 L N 6.146 127.307 121.223 -0.104 0.000 2.375 206 L HA 0.154 4.494 4.340 0.000 0.000 0.276 206 L C 1.543 178.400 176.870 -0.022 0.000 1.162 206 L CA 0.057 54.887 54.840 -0.018 0.000 0.991 206 L CB 0.026 42.102 42.059 0.028 0.000 1.315 206 L HN 0.908 nan 8.230 nan 0.000 0.431 207 T N -3.269 111.267 114.554 -0.029 0.000 2.833 207 T HA -0.200 4.150 4.350 0.000 0.000 0.269 207 T C 1.971 176.667 174.700 -0.006 0.000 1.054 207 T CA 1.405 63.489 62.100 -0.027 0.000 1.135 207 T CB -0.182 68.671 68.868 -0.027 0.000 0.869 207 T HN 0.618 nan 8.240 nan 0.000 0.466 208 S N 1.928 117.626 115.700 -0.003 0.000 2.399 208 S HA 0.065 4.535 4.470 0.000 0.000 0.231 208 S C 1.971 176.578 174.600 0.012 0.000 1.022 208 S CA 0.826 59.025 58.200 -0.002 0.000 0.983 208 S CB -0.769 62.424 63.200 -0.011 0.000 0.803 208 S HN 0.568 nan 8.310 nan 0.000 0.480 209 L N 0.808 122.051 121.223 0.033 0.000 2.513 209 L HA 0.270 4.610 4.340 0.000 0.000 0.222 209 L C 0.622 177.648 176.870 0.260 0.000 1.096 209 L CA -0.037 54.844 54.840 0.069 0.000 0.857 209 L CB -0.095 41.935 42.059 -0.048 0.000 1.026 209 L HN 0.184 nan 8.230 nan 0.000 0.469 210 S N -1.070 114.741 115.700 0.185 0.000 2.651 210 S HA 0.237 4.707 4.470 0.000 0.000 0.291 210 S C 1.141 175.762 174.600 0.035 0.000 1.141 210 S CA -0.609 57.660 58.200 0.115 0.000 1.027 210 S CB 2.067 65.237 63.200 -0.051 0.000 1.043 210 S HN 0.005 nan 8.310 nan 0.000 0.530 211 S N 0.749 116.449 115.700 0.000 0.000 2.368 211 S HA -0.056 4.414 4.470 0.000 0.000 0.224 211 S C 0.678 175.259 174.600 -0.032 0.000 1.029 211 S CA 0.573 58.771 58.200 -0.003 0.000 0.988 211 S CB -0.295 62.916 63.200 0.017 0.000 0.838 211 S HN 0.530 nan 8.310 nan 0.000 0.462 212 L N 2.730 123.927 121.223 -0.044 0.000 2.361 212 L HA 0.220 4.560 4.340 0.000 0.000 0.278 212 L C 0.621 177.458 176.870 -0.054 0.000 1.113 212 L CA 0.279 55.087 54.840 -0.052 0.000 0.849 212 L CB 0.412 42.445 42.059 -0.043 0.000 1.155 212 L HN -0.192 nan 8.230 nan 0.000 0.452 213 K N 2.668 123.036 120.400 -0.053 0.000 2.358 213 K HA 0.250 4.570 4.320 0.000 0.000 0.197 213 K C -0.085 176.490 176.600 -0.042 0.000 1.025 213 K CA 0.163 56.424 56.287 -0.044 0.000 1.104 213 K CB 0.215 32.688 32.500 -0.044 0.000 0.855 213 K HN 0.590 nan 8.250 nan 0.000 0.531 214 T N 3.561 118.087 114.554 -0.046 0.000 2.779 214 T HA 0.351 4.701 4.350 0.000 0.000 0.280 214 T C -2.670 172.011 174.700 -0.031 0.000 0.987 214 T CA -1.712 60.363 62.100 -0.040 0.000 0.966 214 T CB 2.203 71.040 68.868 -0.051 0.000 0.933 214 T HN -0.130 nan 8.240 nan 0.000 0.442 215 P HA 0.187 nan 4.420 nan 0.000 0.269 215 P C -0.277 177.026 177.300 0.004 0.000 1.215 215 P CA -0.414 62.684 63.100 -0.003 0.000 0.780 215 P CB 0.485 32.186 31.700 0.002 0.000 0.898 216 L N 2.053 123.295 121.223 0.031 0.000 2.453 216 L HA 0.370 4.710 4.340 0.000 0.000 0.261 216 L C 0.959 177.820 176.870 -0.015 0.000 1.179 216 L CA 0.125 54.984 54.840 0.032 0.000 0.813 216 L CB 0.147 42.240 42.059 0.056 0.000 1.110 216 L HN 0.498 nan 8.230 nan 0.000 0.466 217 N N -1.641 117.067 118.700 0.013 0.000 3.243 217 N HA 0.302 5.042 4.740 0.000 0.000 0.280 217 N C -1.126 174.395 175.510 0.017 0.000 1.545 217 N CA -0.707 52.291 53.050 -0.086 0.000 0.854 217 N CB 1.183 39.649 38.487 -0.035 0.000 1.612 217 N HN 0.543 nan 8.380 nan 0.000 0.577 218 H N 0.496 119.597 119.070 0.051 0.000 2.581 218 H HA 0.161 4.718 4.556 0.000 0.000 0.369 218 H C 0.143 175.467 175.328 -0.007 0.000 1.351 218 H CA -0.250 55.776 56.048 -0.037 0.000 1.434 218 H CB 0.932 30.676 29.762 -0.030 0.000 1.558 218 H HN 0.262 nan 8.280 nan 0.000 0.608 219 K N 1.130 121.443 120.400 -0.144 0.000 2.416 219 K HA 0.042 4.362 4.320 0.000 0.000 0.283 219 K C -0.641 176.002 176.600 0.072 0.000 1.037 219 K CA 0.076 56.215 56.287 -0.246 0.000 0.995 219 K CB 0.419 32.568 32.500 -0.584 0.000 0.938 219 K HN 0.453 nan 8.250 nan 0.000 0.475 220 S N 3.777 119.625 115.700 0.246 0.000 2.395 220 S HA 0.418 4.889 4.470 0.000 0.000 0.207 220 S C 0.236 174.952 174.600 0.194 0.000 1.454 220 S CA 0.196 58.499 58.200 0.172 0.000 1.211 220 S CB 0.120 63.415 63.200 0.158 0.000 1.093 220 S HN 1.099 nan 8.310 nan 0.000 0.472 221 G N 4.241 113.129 108.800 0.146 0.000 2.591 221 G HA2 -0.295 3.665 3.960 0.000 0.000 0.298 221 G HA3 -0.295 3.665 3.960 0.000 0.000 0.298 221 G C 0.421 175.497 174.900 0.295 0.000 1.195 221 G CA 0.538 45.731 45.100 0.155 0.000 0.989 221 G HN 0.613 nan 8.290 nan 0.000 0.551 222 Q N 1.787 121.737 119.800 0.251 0.000 2.360 222 Q HA 0.183 4.523 4.340 0.000 0.000 0.202 222 Q C 0.729 176.804 176.000 0.125 0.000 0.915 222 Q CA 0.436 56.398 55.803 0.265 0.000 0.943 222 Q CB 0.156 28.967 28.738 0.121 0.000 1.064 222 Q HN 0.549 nan 8.270 nan 0.000 0.511 223 N N -0.065 118.762 118.700 0.212 0.000 2.619 223 N HA 0.423 5.163 4.740 0.000 0.000 0.294 223 N C -0.192 175.474 175.510 0.260 0.000 1.279 223 N CA -0.595 52.496 53.050 0.068 0.000 0.867 223 N CB 0.899 39.419 38.487 0.054 0.000 1.329 223 N HN -0.024 nan 8.380 nan 0.000 0.557 224 M N 1.087 120.759 119.600 0.119 0.000 2.235 224 M HA 0.361 4.841 4.480 0.000 0.000 0.351 224 M C 0.642 177.049 176.300 0.179 0.000 1.178 224 M CA -0.495 54.947 55.300 0.237 0.000 1.143 224 M CB 0.973 33.619 32.600 0.076 0.000 1.530 224 M HN 0.556 nan 8.290 nan 0.000 0.461 225 A N 1.467 124.403 122.820 0.193 0.000 2.429 225 A HA 0.296 4.616 4.320 0.000 0.000 0.242 225 A C 0.943 178.567 177.584 0.066 0.000 1.088 225 A CA 0.086 52.195 52.037 0.121 0.000 0.784 225 A CB -0.012 19.070 19.000 0.138 0.000 1.038 225 A HN 0.946 nan 8.150 nan 0.000 0.501 226 T N -1.775 112.808 114.554 0.049 0.000 3.040 226 T HA 0.441 4.791 4.350 0.000 0.000 0.266 226 T C 0.850 175.562 174.700 0.020 0.000 1.005 226 T CA 0.477 62.594 62.100 0.028 0.000 0.906 226 T CB -0.114 68.770 68.868 0.026 0.000 1.082 226 T HN 1.012 nan 8.240 nan 0.000 0.531 227 G N 1.339 110.155 108.800 0.027 0.000 2.574 227 G HA2 0.652 4.612 3.960 0.000 0.000 0.248 227 G HA3 0.652 4.612 3.960 0.000 0.000 0.248 227 G C 0.030 174.936 174.900 0.011 0.000 1.422 227 G CA -0.545 44.571 45.100 0.028 0.000 1.051 227 G HN 0.593 nan 8.290 nan 0.000 0.560 228 A N -1.033 121.803 122.820 0.027 0.000 2.386 228 A HA 0.532 4.852 4.320 0.000 0.000 0.248 228 A C 0.070 177.659 177.584 0.008 0.000 1.082 228 A CA -0.215 51.836 52.037 0.022 0.000 0.789 228 A CB -0.015 19.011 19.000 0.044 0.000 1.025 228 A HN 0.468 nan 8.150 nan 0.000 0.490 229 I N 1.542 122.097 120.570 -0.025 0.000 2.342 229 I HA 0.169 4.340 4.170 0.000 0.000 0.291 229 I C 0.216 176.426 176.117 0.154 0.000 1.010 229 I CA -0.046 61.208 61.300 -0.077 0.000 1.308 229 I CB 1.356 39.271 38.000 -0.141 0.000 1.400 229 I HN 0.548 nan 8.210 nan 0.000 0.488 230 T N 5.352 120.139 114.554 0.388 0.000 2.794 230 T HA 0.146 4.496 4.350 0.000 0.000 0.296 230 T C 0.393 175.266 174.700 0.289 0.000 0.949 230 T CA -0.182 62.085 62.100 0.278 0.000 1.101 230 T CB -0.100 68.893 68.868 0.209 0.000 0.905 230 T HN 0.741 nan 8.240 nan 0.000 0.516 231 N N 0.980 119.784 118.700 0.174 0.000 2.725 231 N HA -0.240 4.501 4.740 0.000 0.000 0.251 231 N C 1.139 176.785 175.510 0.226 0.000 1.031 231 N CA 0.177 53.303 53.050 0.127 0.000 0.720 231 N CB -0.635 37.870 38.487 0.030 0.000 0.930 231 N HN 0.771 nan 8.380 nan 0.000 0.543 232 A N 0.465 123.439 122.820 0.256 0.000 1.933 232 A HA -0.199 4.121 4.320 0.000 0.000 0.218 232 A C 2.036 179.745 177.584 0.209 0.000 1.175 232 A CA 1.763 53.986 52.037 0.311 0.000 0.628 232 A CB -0.240 18.859 19.000 0.165 0.000 0.814 232 A HN 0.489 nan 8.150 nan 0.000 0.444 233 K N 0.485 120.940 120.400 0.091 0.000 2.147 233 K HA -0.126 4.194 4.320 0.000 0.000 0.205 233 K C 1.768 178.304 176.600 -0.107 0.000 1.049 233 K CA 1.584 57.856 56.287 -0.025 0.000 0.936 233 K CB -0.150 32.375 32.500 0.041 0.000 0.722 233 K HN 0.609 nan 8.250 nan 0.000 0.446 234 S N -0.747 114.904 115.700 -0.082 0.000 2.631 234 S HA 0.042 4.512 4.470 0.000 0.000 0.217 234 S C 1.079 175.513 174.600 -0.278 0.000 0.958 234 S CA -0.209 57.889 58.200 -0.170 0.000 0.920 234 S CB -0.278 62.806 63.200 -0.192 0.000 0.776 234 S HN 0.210 nan 8.310 nan 0.000 0.517 235 F N 1.223 121.108 119.950 -0.109 0.000 2.743 235 F HA 0.394 4.921 4.527 0.000 0.000 0.297 235 F C 1.270 177.009 175.800 -0.103 0.000 1.131 235 F CA -0.177 57.761 58.000 -0.103 0.000 1.426 235 F CB -0.030 38.910 39.000 -0.100 0.000 1.116 235 F HN 0.194 nan 8.300 nan 0.000 0.583 236 M N 1.855 121.388 119.600 -0.112 0.000 2.255 236 M HA 0.221 4.701 4.480 0.000 0.000 0.336 236 M C -2.343 173.911 176.300 -0.077 0.000 1.135 236 M CA -2.489 52.596 55.300 -0.358 0.000 1.145 236 M CB -0.138 31.807 32.600 -1.091 0.000 1.473 236 M HN -0.273 nan 8.290 nan 0.000 0.462 237 P HA 0.024 nan 4.420 nan 0.000 0.271 237 P C -0.177 177.284 177.300 0.268 0.000 1.233 237 P CA -0.058 63.002 63.100 -0.068 0.000 0.764 237 P CB 0.276 31.691 31.700 -0.474 0.000 0.825 238 S N 2.787 118.714 115.700 0.379 0.000 2.575 238 S HA -0.000 4.470 4.470 0.000 0.000 0.295 238 S C 1.643 176.396 174.600 0.256 0.000 1.267 238 S CA 0.336 58.691 58.200 0.259 0.000 1.074 238 S CB -0.377 62.893 63.200 0.117 0.000 0.829 238 S HN 0.588 nan 8.310 nan 0.000 0.497 239 T N 2.305 117.025 114.554 0.277 0.000 3.035 239 T HA -0.056 4.295 4.350 0.000 0.000 0.268 239 T C 1.673 176.429 174.700 0.094 0.000 1.109 239 T CA 1.342 63.574 62.100 0.221 0.000 1.119 239 T CB -0.575 68.460 68.868 0.277 0.000 0.900 239 T HN 0.629 nan 8.240 nan 0.000 0.503 240 T N 1.952 116.534 114.554 0.048 0.000 2.770 240 T HA 0.229 4.579 4.350 0.000 0.000 0.263 240 T C 2.473 177.102 174.700 -0.118 0.000 1.039 240 T CA 1.032 63.123 62.100 -0.015 0.000 1.142 240 T CB -0.603 68.260 68.868 -0.008 0.000 0.868 240 T HN 0.574 nan 8.240 nan 0.000 0.435 241 A N 0.498 123.163 122.820 -0.259 0.000 1.930 241 A HA 0.123 4.443 4.320 0.000 0.000 0.215 241 A C 0.348 177.470 177.584 -0.770 0.000 1.176 241 A CA 0.667 52.340 52.037 -0.607 0.000 0.632 241 A CB -0.356 18.073 19.000 -0.952 0.000 0.819 241 A HN 0.625 nan 8.150 nan 0.000 0.445 242 Y N 0.442 120.730 120.300 -0.021 0.000 2.749 242 Y HA 0.368 4.918 4.550 0.000 0.000 0.343 242 Y C -2.608 173.196 175.900 -0.159 0.000 1.015 242 Y CA -2.974 55.061 58.100 -0.108 0.000 1.270 242 Y CB 0.909 39.277 38.460 -0.154 0.000 1.097 242 Y HN 0.150 nan 8.280 nan 0.000 0.571 243 P HA 0.155 nan 4.420 nan 0.000 0.276 243 P C -0.758 176.456 177.300 -0.142 0.000 1.261 243 P CA -0.211 62.876 63.100 -0.021 0.000 0.800 243 P CB 1.240 32.951 31.700 0.018 0.000 1.066 244 F N 0.127 120.090 119.950 0.022 0.000 2.421 244 F HA 0.278 4.806 4.527 0.000 0.000 0.337 244 F C 1.296 177.102 175.800 0.011 0.000 1.105 244 F CA 0.018 58.025 58.000 0.012 0.000 1.049 244 F CB 0.314 39.312 39.000 -0.002 0.000 1.139 244 F HN 0.319 nan 8.300 nan 0.000 0.479 245 N N 1.549 120.360 118.700 0.186 0.000 2.708 245 N HA -0.274 4.466 4.740 0.000 0.000 0.249 245 N C -0.863 174.696 175.510 0.081 0.000 1.097 245 N CA 0.465 53.588 53.050 0.121 0.000 0.710 245 N CB -1.259 37.300 38.487 0.120 0.000 1.032 245 N HN 0.474 nan 8.380 nan 0.000 0.551 246 N N 0.683 119.421 118.700 0.064 0.000 2.707 246 N HA 0.256 4.997 4.740 0.000 0.000 0.235 246 N C 0.592 176.129 175.510 0.046 0.000 1.028 246 N CA -0.325 52.754 53.050 0.050 0.000 0.906 246 N CB 0.064 38.577 38.487 0.043 0.000 1.131 246 N HN 0.192 nan 8.380 nan 0.000 0.509 247 N N 0.129 118.858 118.700 0.048 0.000 2.223 247 N HA -0.182 4.558 4.740 0.000 0.000 0.185 247 N C 1.601 177.141 175.510 0.050 0.000 1.016 247 N CA 1.403 54.484 53.050 0.052 0.000 0.863 247 N CB 0.214 38.728 38.487 0.045 0.000 0.983 247 N HN 0.538 nan 8.380 nan 0.000 0.429 248 S N 0.434 116.159 115.700 0.041 0.000 2.453 248 S HA 0.012 4.482 4.470 0.000 0.000 0.231 248 S C 1.507 176.132 174.600 0.042 0.000 1.005 248 S CA 0.541 58.764 58.200 0.038 0.000 0.949 248 S CB 0.100 63.318 63.200 0.030 0.000 0.774 248 S HN 0.255 nan 8.310 nan 0.000 0.510 249 R N 0.846 121.372 120.500 0.044 0.000 2.543 249 R HA 0.209 4.549 4.340 0.000 0.000 0.323 249 R C 1.717 178.055 176.300 0.063 0.000 1.002 249 R CA 0.508 56.635 56.100 0.045 0.000 1.106 249 R CB 0.127 30.443 30.300 0.027 0.000 1.280 249 R HN 0.778 nan 8.270 nan 0.000 0.549 250 E N 1.671 121.920 120.200 0.082 0.000 2.160 250 E HA -0.208 4.142 4.350 0.000 0.000 0.195 250 E C 1.061 177.796 176.600 0.224 0.000 0.991 250 E CA 1.111 57.580 56.400 0.115 0.000 0.810 250 E CB -0.039 29.748 29.700 0.146 0.000 0.742 250 E HN 0.161 nan 8.360 nan 0.000 0.466 251 K N 0.715 121.251 120.400 0.227 0.000 2.209 251 K HA -0.133 4.187 4.320 0.000 0.000 0.204 251 K C 1.848 178.626 176.600 0.296 0.000 1.048 251 K CA 1.534 58.001 56.287 0.300 0.000 0.940 251 K CB -0.040 32.561 32.500 0.169 0.000 0.729 251 K HN 0.321 nan 8.250 nan 0.000 0.451 252 E N 0.539 120.845 120.200 0.178 0.000 2.418 252 E HA -0.097 4.253 4.350 0.000 0.000 0.197 252 E C 0.923 177.635 176.600 0.187 0.000 1.026 252 E CA 0.583 57.080 56.400 0.162 0.000 0.862 252 E CB -0.064 29.691 29.700 0.092 0.000 0.799 252 E HN 0.354 nan 8.360 nan 0.000 0.518 253 N N -0.484 118.228 118.700 0.019 0.000 2.461 253 N HA -0.014 4.726 4.740 0.000 0.000 0.188 253 N C -0.681 174.544 175.510 -0.476 0.000 1.134 253 N CA 0.385 53.294 53.050 -0.235 0.000 0.878 253 N CB 0.241 38.440 38.487 -0.480 0.000 0.972 253 N HN 0.112 nan 8.380 nan 0.000 0.456 254 Y N 0.139 120.391 120.300 -0.081 0.000 2.360 254 Y HA 0.536 5.086 4.550 0.000 0.000 0.337 254 Y C -0.041 175.676 175.900 -0.306 0.000 1.039 254 Y CA -0.835 57.104 58.100 -0.269 0.000 1.109 254 Y CB 1.360 39.692 38.460 -0.214 0.000 1.201 254 Y HN -0.206 nan 8.280 nan 0.000 0.458 255 I N 3.054 123.390 120.570 -0.391 0.000 2.608 255 I HA 0.430 4.600 4.170 0.000 0.000 0.295 255 I C -1.344 174.443 176.117 -0.550 0.000 1.049 255 I CA -0.922 60.217 61.300 -0.269 0.000 1.063 255 I CB 2.031 39.947 38.000 -0.140 0.000 1.248 255 I HN 0.509 nan 8.210 nan 0.000 0.424 256 Y N 2.504 122.831 120.300 0.045 0.000 2.545 256 Y HA 0.863 5.413 4.550 0.000 0.000 0.348 256 Y C 0.453 176.358 175.900 0.009 0.000 1.002 256 Y CA -0.716 57.358 58.100 -0.044 0.000 1.039 256 Y CB 2.339 40.769 38.460 -0.049 0.000 1.271 256 Y HN 0.631 nan 8.280 nan 0.000 0.467 257 G N -0.215 108.545 108.800 -0.067 0.000 2.490 257 G HA2 0.564 4.524 3.960 0.000 0.000 0.308 257 G HA3 0.564 4.524 3.960 0.000 0.000 0.308 257 G C -1.374 173.338 174.900 -0.313 0.000 1.286 257 G CA -0.474 44.555 45.100 -0.118 0.000 0.825 257 G HN 0.765 nan 8.290 nan 0.000 0.479 258 T N -2.970 111.452 114.554 -0.221 0.000 2.896 258 T HA 0.719 5.069 4.350 0.000 0.000 0.297 258 T C 0.048 174.701 174.700 -0.078 0.000 1.108 258 T CA -0.035 61.949 62.100 -0.193 0.000 1.004 258 T CB 1.104 69.895 68.868 -0.129 0.000 1.159 258 T HN 2.026 nan 8.240 nan 0.000 0.499 259 C N 0.300 119.566 119.300 -0.057 0.000 3.308 259 C HA 0.957 5.417 4.460 0.000 0.000 0.360 259 C C -1.092 173.860 174.990 -0.062 0.000 1.695 259 C CA -0.885 58.212 59.018 0.131 0.000 1.366 259 C CB 0.331 28.253 27.740 0.304 0.000 2.121 259 C HN 1.150 nan 8.230 nan 0.000 0.442 260 H N -1.276 117.907 119.070 0.187 0.000 2.717 260 H HA 0.559 5.115 4.556 0.000 0.000 0.366 260 H C -1.514 173.943 175.328 0.215 0.000 1.132 260 H CA -0.054 56.097 56.048 0.172 0.000 1.180 260 H CB 1.404 31.226 29.762 0.100 0.000 1.678 260 H HN 0.795 nan 8.280 nan 0.000 0.537 261 Y N 1.662 122.090 120.300 0.214 0.000 2.326 261 Y HA 0.325 4.875 4.550 0.000 0.000 0.337 261 Y C -0.413 175.555 175.900 0.113 0.000 1.023 261 Y CA -0.631 57.537 58.100 0.113 0.000 1.143 261 Y CB 0.997 39.446 38.460 -0.019 0.000 1.183 261 Y HN 0.593 nan 8.280 nan 0.000 0.485 262 T N 7.332 121.544 114.554 -0.571 0.000 2.723 262 T HA 0.578 4.928 4.350 0.000 0.000 0.297 262 T C 0.223 174.320 174.700 -1.005 0.000 0.925 262 T CA -0.225 61.561 62.100 -0.524 0.000 1.030 262 T CB 0.036 68.754 68.868 -0.250 0.000 0.905 262 T HN 0.842 nan 8.240 nan 0.000 0.502 263 A N 2.894 125.301 122.820 -0.688 0.000 2.327 263 A HA 0.445 4.765 4.320 0.000 0.000 0.255 263 A C 1.851 179.213 177.584 -0.369 0.000 1.099 263 A CA -0.116 51.635 52.037 -0.478 0.000 0.801 263 A CB 0.022 18.958 19.000 -0.108 0.000 1.062 263 A HN 0.895 nan 8.150 nan 0.000 0.496 264 S N -0.050 115.510 115.700 -0.233 0.000 2.419 264 S HA -0.186 4.285 4.470 0.000 0.000 0.235 264 S C 0.877 175.239 174.600 -0.397 0.000 1.019 264 S CA 1.569 59.602 58.200 -0.278 0.000 0.982 264 S CB -0.498 62.619 63.200 -0.139 0.000 0.789 264 S HN 0.829 nan 8.310 nan 0.000 0.490 265 D N 0.161 120.413 120.400 -0.247 0.000 2.319 265 D HA 0.022 4.662 4.640 0.000 0.000 0.230 265 D C 0.129 176.397 176.300 -0.054 0.000 1.094 265 D CA 0.103 54.024 54.000 -0.132 0.000 0.856 265 D CB -1.202 39.578 40.800 -0.032 0.000 0.915 265 D HN 0.656 nan 8.370 nan 0.000 0.517 266 H N -1.569 117.460 119.070 -0.069 0.000 3.080 266 H HA -0.172 4.385 4.556 0.000 0.000 0.254 266 H C -0.033 175.257 175.328 -0.063 0.000 1.179 266 H CA 1.089 57.092 56.048 -0.076 0.000 1.144 266 H CB -2.505 27.225 29.762 -0.053 0.000 1.261 266 H HN 0.439 nan 8.280 nan 0.000 0.333 267 T N -1.976 112.587 114.554 0.015 0.000 2.913 267 T HA 0.725 5.075 4.350 0.000 0.000 0.287 267 T C 0.650 175.362 174.700 0.021 0.000 1.008 267 T CA -0.455 61.662 62.100 0.029 0.000 1.067 267 T CB 2.218 71.117 68.868 0.051 0.000 0.996 267 T HN 0.552 nan 8.240 nan 0.000 0.513 268 A N 2.398 125.247 122.820 0.049 0.000 2.252 268 A HA 0.593 4.914 4.320 0.000 0.000 0.309 268 A C -0.747 177.001 177.584 0.273 0.000 1.285 268 A CA -0.774 51.323 52.037 0.100 0.000 0.900 268 A CB -0.272 18.695 19.000 -0.054 0.000 1.157 268 A HN 0.839 nan 8.150 nan 0.000 0.536 269 F N 6.347 126.398 119.950 0.168 0.000 2.404 269 F HA 0.520 5.047 4.527 0.000 0.000 0.354 269 F C -2.076 173.789 175.800 0.108 0.000 1.122 269 F CA -2.427 55.656 58.000 0.139 0.000 1.080 269 F CB 1.701 40.758 39.000 0.095 0.000 1.131 269 F HN 0.362 nan 8.300 nan 0.000 0.471 270 P HA 0.216 nan 4.420 nan 0.000 0.276 270 P C -0.781 176.339 177.300 -0.299 0.000 1.235 270 P CA 0.252 63.029 63.100 -0.538 0.000 0.772 270 P CB 1.274 32.707 31.700 -0.446 0.000 0.871 271 I N 2.873 123.370 120.570 -0.121 0.000 2.465 271 I HA 0.257 4.427 4.170 0.000 0.000 0.291 271 I C 0.190 176.328 176.117 0.035 0.000 1.014 271 I CA -0.834 60.561 61.300 0.157 0.000 1.093 271 I CB 1.854 40.081 38.000 0.378 0.000 1.267 271 I HN 0.116 nan 8.210 nan 0.000 0.431 272 D N 6.889 127.314 120.400 0.042 0.000 2.345 272 D HA 0.457 5.097 4.640 0.000 0.000 0.247 272 D C -0.278 175.908 176.300 -0.189 0.000 1.108 272 D CA 0.283 54.234 54.000 -0.082 0.000 0.894 272 D CB 1.813 42.580 40.800 -0.055 0.000 1.203 272 D HN 0.257 nan 8.370 nan 0.000 0.430 273 I N 0.906 121.259 120.570 -0.361 0.000 2.436 273 I HA 0.163 4.334 4.170 0.000 0.000 0.289 273 I C -0.095 175.743 176.117 -0.466 0.000 1.010 273 I CA -0.579 60.352 61.300 -0.615 0.000 1.098 273 I CB 1.946 39.302 38.000 -1.073 0.000 1.266 273 I HN 0.094 nan 8.210 nan 0.000 0.434 274 S N 5.472 120.912 115.700 -0.433 0.000 2.519 274 S HA 0.668 5.138 4.470 0.000 0.000 0.309 274 S C -0.893 173.429 174.600 -0.464 0.000 1.100 274 S CA -0.474 57.503 58.200 -0.371 0.000 1.059 274 S CB 1.253 64.349 63.200 -0.173 0.000 1.008 274 S HN 0.305 nan 8.310 nan 0.000 0.478 275 V N 6.479 126.075 119.914 -0.530 0.000 2.417 275 V HA 0.526 4.646 4.120 0.000 0.000 0.291 275 V C -0.077 175.751 176.094 -0.443 0.000 1.024 275 V CA -0.600 61.384 62.300 -0.527 0.000 0.861 275 V CB 1.540 32.906 31.823 -0.761 0.000 0.985 275 V HN 0.945 nan 8.190 nan 0.000 0.436 276 M N 5.961 125.335 119.600 -0.377 0.000 2.227 276 M HA 0.597 5.077 4.480 0.000 0.000 0.335 276 M C -1.568 174.482 176.300 -0.417 0.000 1.053 276 M CA -0.533 54.496 55.300 -0.451 0.000 0.973 276 M CB 1.301 33.666 32.600 -0.392 0.000 1.623 276 M HN 0.517 nan 8.290 nan 0.000 0.434 277 L N 5.761 126.687 121.223 -0.495 0.000 2.295 277 L HA 0.469 4.809 4.340 0.000 0.000 0.285 277 L C 0.441 177.060 176.870 -0.420 0.000 1.035 277 L CA -0.761 53.792 54.840 -0.478 0.000 0.806 277 L CB 1.151 42.747 42.059 -0.773 0.000 1.214 277 L HN 0.924 nan 8.230 nan 0.000 0.426 278 N N 1.901 120.380 118.700 -0.367 0.000 1.241 278 N HA -0.374 4.366 4.740 0.000 0.000 0.135 278 N C 1.011 176.083 175.510 -0.730 0.000 0.723 278 N CA 1.440 54.032 53.050 -0.764 0.000 0.950 278 N CB -0.631 37.215 38.487 -1.068 0.000 1.215 278 N HN 0.827 nan 8.380 nan 0.000 0.520 279 Q N 0.118 119.399 119.800 -0.866 0.000 2.540 279 Q HA -0.281 4.059 4.340 0.000 0.000 0.186 279 Q C 0.079 176.050 176.000 -0.048 0.000 2.876 279 Q CA 2.526 58.113 55.803 -0.361 0.000 0.213 279 Q CB -0.709 27.858 28.738 -0.284 0.000 0.199 279 Q HN 0.806 nan 8.270 nan 0.000 0.403 280 R N 0.371 120.922 120.500 0.086 0.000 2.473 280 R HA 0.698 5.039 4.340 0.000 0.000 0.303 280 R C -0.951 175.592 176.300 0.406 0.000 1.002 280 R CA 0.520 56.774 56.100 0.256 0.000 0.884 280 R CB 1.291 31.674 30.300 0.139 0.000 1.173 280 R HN 0.309 nan 8.270 nan 0.000 0.464 281 A N 4.387 127.436 122.820 0.381 0.000 2.316 281 A HA 0.319 4.639 4.320 0.000 0.000 0.284 281 A C 1.008 178.599 177.584 0.012 0.000 1.115 281 A CA -0.684 51.447 52.037 0.156 0.000 0.812 281 A CB 0.202 19.106 19.000 -0.160 0.000 1.064 281 A HN 0.952 nan 8.150 nan 0.000 0.489 282 I N -1.918 118.565 120.570 -0.145 0.000 3.941 282 I HA 0.443 4.613 4.170 0.000 0.000 0.321 282 I C 0.675 176.663 176.117 -0.215 0.000 1.284 282 I CA 0.116 61.282 61.300 -0.223 0.000 1.226 282 I CB 0.095 37.834 38.000 -0.435 0.000 1.045 282 I HN 0.550 nan 8.210 nan 0.000 0.420 283 R N -0.029 120.340 120.500 -0.218 0.000 2.710 283 R HA 0.619 4.959 4.340 0.000 0.000 0.270 283 R C 0.581 176.788 176.300 -0.155 0.000 1.021 283 R CA 0.104 56.102 56.100 -0.170 0.000 0.889 283 R CB 1.678 31.869 30.300 -0.181 0.000 1.243 283 R HN -0.007 nan 8.270 nan 0.000 0.464 284 A N 0.819 123.564 122.820 -0.124 0.000 2.024 284 A HA -0.194 4.127 4.320 0.000 0.000 0.220 284 A C 0.966 178.473 177.584 -0.130 0.000 1.164 284 A CA 2.113 54.076 52.037 -0.123 0.000 0.643 284 A CB -0.410 18.537 19.000 -0.089 0.000 0.806 284 A HN 0.785 nan 8.150 nan 0.000 0.451 285 D N -0.770 119.566 120.400 -0.107 0.000 2.349 285 D HA -0.019 4.621 4.640 0.000 0.000 0.214 285 D C 0.607 176.868 176.300 -0.065 0.000 1.063 285 D CA 0.796 54.749 54.000 -0.078 0.000 0.847 285 D CB -1.164 39.610 40.800 -0.043 0.000 0.933 285 D HN 0.330 nan 8.370 nan 0.000 0.513 286 T N -1.499 112.995 114.554 -0.100 0.000 3.185 286 T HA 0.303 4.653 4.350 0.000 0.000 0.287 286 T C 0.821 175.451 174.700 -0.116 0.000 1.051 286 T CA -0.562 61.524 62.100 -0.023 0.000 1.051 286 T CB 0.708 69.553 68.868 -0.038 0.000 1.034 286 T HN -0.155 nan 8.240 nan 0.000 0.685 287 S N 2.296 117.925 115.700 -0.117 0.000 2.470 287 S HA 0.170 4.640 4.470 0.000 0.000 0.225 287 S C -0.313 173.963 174.600 -0.541 0.000 1.006 287 S CA 0.264 58.194 58.200 -0.450 0.000 0.934 287 S CB -0.253 62.660 63.200 -0.478 0.000 0.778 287 S HN 0.838 nan 8.310 nan 0.000 0.517 288 Y N -0.875 119.661 120.300 0.393 0.000 2.524 288 Y HA 0.539 5.089 4.550 0.000 0.000 0.347 288 Y C -0.523 175.715 175.900 0.563 0.000 1.005 288 Y CA -1.338 57.059 58.100 0.495 0.000 1.025 288 Y CB 1.301 39.928 38.460 0.278 0.000 1.275 288 Y HN -0.108 nan 8.280 nan 0.000 0.460 289 C N 3.220 122.845 119.300 0.543 0.000 2.609 289 C HA 0.705 5.165 4.460 0.000 0.000 0.313 289 C C -0.580 174.465 174.990 0.091 0.000 1.175 289 C CA -1.007 58.205 59.018 0.324 0.000 1.434 289 C CB 0.675 28.596 27.740 0.303 0.000 2.005 289 C HN 0.662 nan 8.230 nan 0.000 0.471 290 I N 2.793 123.397 120.570 0.057 0.000 2.439 290 I HA 0.437 4.607 4.170 0.000 0.000 0.283 290 I C -0.194 175.845 176.117 -0.130 0.000 1.023 290 I CA -0.344 60.931 61.300 -0.042 0.000 1.100 290 I CB 0.934 38.994 38.000 0.101 0.000 1.238 290 I HN 0.562 nan 8.210 nan 0.000 0.445 291 R N 6.976 127.364 120.500 -0.187 0.000 2.265 291 R HA 0.667 5.007 4.340 0.000 0.000 0.328 291 R C -0.939 175.230 176.300 -0.220 0.000 0.969 291 R CA -0.617 55.372 56.100 -0.185 0.000 0.832 291 R CB 1.944 32.152 30.300 -0.154 0.000 1.139 291 R HN 0.543 nan 8.270 nan 0.000 0.457 292 I N 2.400 122.851 120.570 -0.199 0.000 2.382 292 I HA 0.243 4.413 4.170 0.000 0.000 0.286 292 I C -0.261 175.612 176.117 -0.406 0.000 1.002 292 I CA -0.480 60.583 61.300 -0.396 0.000 1.135 292 I CB 2.201 39.942 38.000 -0.430 0.000 1.288 292 I HN 0.424 nan 8.210 nan 0.000 0.448 293 T N 5.243 119.511 114.554 -0.478 0.000 2.772 293 T HA 0.337 4.687 4.350 0.000 0.000 0.288 293 T C -0.578 173.823 174.700 -0.499 0.000 0.994 293 T CA -0.426 61.477 62.100 -0.328 0.000 0.951 293 T CB 0.648 69.390 68.868 -0.211 0.000 0.933 293 T HN 0.334 nan 8.240 nan 0.000 0.447 294 W N 3.177 124.192 121.300 -0.475 0.000 2.365 294 W HA 0.540 5.200 4.660 0.000 0.000 0.316 294 W C 0.577 176.707 176.519 -0.648 0.000 1.164 294 W CA -0.677 56.330 57.345 -0.564 0.000 1.204 294 W CB 1.201 30.180 29.460 -0.802 0.000 1.213 294 W HN 0.691 nan 8.180 nan 0.000 0.539 295 S N 2.382 117.989 115.700 -0.156 0.000 2.550 295 S HA 0.745 5.215 4.470 0.000 0.000 0.270 295 S C -1.677 172.962 174.600 0.066 0.000 1.145 295 S CA -0.950 57.093 58.200 -0.260 0.000 0.852 295 S CB 1.697 64.766 63.200 -0.219 0.000 1.119 295 S HN 0.497 nan 8.310 nan 0.000 0.465 296 W N 0.769 122.090 121.300 0.035 0.000 3.274 296 W HA 0.804 5.464 4.660 0.000 0.000 0.327 296 W C -0.999 175.570 176.519 0.083 0.000 1.172 296 W CA -0.741 56.661 57.345 0.095 0.000 1.217 296 W CB 1.012 30.628 29.460 0.259 0.000 1.376 296 W HN 0.696 nan 8.180 nan 0.000 0.507 297 N N 1.361 120.213 118.700 0.254 0.000 2.620 297 N HA 0.046 4.786 4.740 0.000 0.000 0.277 297 N C 0.593 176.199 175.510 0.160 0.000 1.726 297 N CA 0.525 53.673 53.050 0.163 0.000 0.840 297 N CB 0.375 38.889 38.487 0.046 0.000 1.379 297 N HN 0.591 nan 8.380 nan 0.000 0.506 298 T N -2.847 111.850 114.554 0.237 0.000 3.054 298 T HA 0.368 4.718 4.350 0.000 0.000 0.259 298 T C 0.958 175.750 174.700 0.154 0.000 1.092 298 T CA 0.520 62.720 62.100 0.166 0.000 1.121 298 T CB -0.111 68.858 68.868 0.169 0.000 0.912 298 T HN 0.491 nan 8.240 nan 0.000 0.489 299 G N 1.155 110.067 108.800 0.188 0.000 2.721 299 G HA2 0.228 4.188 3.960 0.000 0.000 0.686 299 G HA3 0.228 4.188 3.960 0.000 0.000 0.686 299 G C -1.060 173.945 174.900 0.175 0.000 1.236 299 G CA -0.569 44.620 45.100 0.148 0.000 0.786 299 G HN 0.770 nan 8.290 nan 0.000 0.616 300 D N -1.929 118.544 120.400 0.122 0.000 9.995 300 D HA 0.329 4.969 4.640 0.000 0.000 0.302 300 D C 0.707 177.016 176.300 0.015 0.000 2.824 300 D CA 1.812 55.859 54.000 0.078 0.000 2.571 300 D CB -0.744 40.124 40.800 0.114 0.000 1.084 300 D HN 1.926 nan 8.370 nan 0.000 0.817 301 A N 3.953 126.704 122.820 -0.116 0.000 2.386 301 A HA 0.514 4.834 4.320 0.000 0.000 0.248 301 A C -1.094 176.016 177.584 -0.790 0.000 1.082 301 A CA -0.738 51.115 52.037 -0.307 0.000 0.789 301 A CB 0.258 19.117 19.000 -0.236 0.000 1.025 301 A HN 0.410 nan 8.150 nan 0.000 0.490 302 P HA -0.122 nan 4.420 nan 0.000 0.216 302 P C 0.271 177.123 177.300 -0.747 0.000 1.153 302 P CA 1.628 63.635 63.100 -1.821 0.000 0.858 302 P CB 0.257 30.908 31.700 -1.749 0.000 0.789 303 E N -0.908 118.957 120.200 -0.558 0.000 2.141 303 E HA 0.458 4.808 4.350 0.000 0.000 0.259 303 E C 0.726 177.190 176.600 -0.225 0.000 0.883 303 E CA -0.524 55.730 56.400 -0.243 0.000 0.744 303 E CB 0.119 29.701 29.700 -0.197 0.000 1.150 303 E HN -0.023 nan 8.360 nan 0.000 0.420 304 G N 3.069 111.774 108.800 -0.158 0.000 3.126 304 G HA2 -0.041 3.919 3.960 0.000 0.000 0.224 304 G HA3 -0.041 3.919 3.960 0.000 0.000 0.224 304 G C 0.688 175.533 174.900 -0.092 0.000 1.142 304 G CA 0.003 45.027 45.100 -0.126 0.000 0.759 304 G HN 0.499 nan 8.290 nan 0.000 0.550 305 Q N -0.586 119.165 119.800 -0.081 0.000 2.317 305 Q HA 0.208 4.548 4.340 0.000 0.000 0.220 305 Q C 0.344 176.307 176.000 -0.062 0.000 0.873 305 Q CA 0.336 56.102 55.803 -0.061 0.000 0.936 305 Q CB 1.155 29.862 28.738 -0.052 0.000 1.105 305 Q HN 0.254 nan 8.270 nan 0.000 0.520 306 T N -1.406 113.104 114.554 -0.074 0.000 2.830 306 T HA 0.167 4.517 4.350 0.000 0.000 0.322 306 T C -0.294 174.355 174.700 -0.086 0.000 1.501 306 T CA -0.315 61.744 62.100 -0.068 0.000 1.036 306 T CB 1.428 70.265 68.868 -0.051 0.000 1.379 306 T HN 0.011 nan 8.240 nan 0.000 0.493 307 S N 0.915 116.570 115.700 -0.076 0.000 2.540 307 S HA 0.500 4.970 4.470 0.000 0.000 0.218 307 S C 0.750 175.317 174.600 -0.055 0.000 0.977 307 S CA 0.156 58.307 58.200 -0.082 0.000 0.918 307 S CB 0.368 63.523 63.200 -0.075 0.000 0.806 307 S HN 1.048 nan 8.310 nan 0.000 0.496 308 A N 1.227 124.022 122.820 -0.041 0.000 3.105 308 A HA 0.692 5.012 4.320 0.000 0.000 0.336 308 A C -0.133 177.441 177.584 -0.016 0.000 1.042 308 A CA -0.421 51.601 52.037 -0.024 0.000 0.851 308 A CB 0.384 19.373 19.000 -0.019 0.000 1.068 308 A HN 0.259 nan 8.150 nan 0.000 0.477 309 T N 0.025 114.573 114.554 -0.010 0.000 2.923 309 T HA 0.517 4.867 4.350 0.000 0.000 0.311 309 T C -0.404 174.321 174.700 0.041 0.000 1.183 309 T CA -0.126 61.983 62.100 0.015 0.000 1.020 309 T CB 1.291 70.175 68.868 0.027 0.000 1.165 309 T HN 0.255 nan 8.240 nan 0.000 0.482 310 T N 4.017 118.610 114.554 0.066 0.000 2.851 310 T HA 0.334 4.684 4.350 0.000 0.000 0.298 310 T C -0.021 174.776 174.700 0.162 0.000 0.977 310 T CA -0.411 61.743 62.100 0.091 0.000 1.126 310 T CB 0.420 69.338 68.868 0.082 0.000 0.916 310 T HN 0.435 nan 8.240 nan 0.000 0.529 311 L N 6.617 127.908 121.223 0.113 0.000 2.433 311 L HA 0.369 4.709 4.340 0.000 0.000 0.284 311 L C -0.757 176.242 176.870 0.214 0.000 1.120 311 L CA 0.039 54.938 54.840 0.098 0.000 0.879 311 L CB -0.498 41.442 42.059 -0.199 0.000 1.232 311 L HN 0.389 nan 8.230 nan 0.000 0.454 312 V N 4.109 124.205 119.914 0.302 0.000 2.448 312 V HA 0.531 4.651 4.120 0.000 0.000 0.295 312 V C 0.364 176.631 176.094 0.289 0.000 1.025 312 V CA -0.454 61.997 62.300 0.251 0.000 0.859 312 V CB 1.902 33.829 31.823 0.172 0.000 0.988 312 V HN 0.825 nan 8.190 nan 0.000 0.431 313 T N 1.181 115.896 114.554 0.269 0.000 2.875 313 T HA 0.551 4.901 4.350 0.000 0.000 0.284 313 T C 0.248 175.093 174.700 0.242 0.000 0.995 313 T CA -0.461 61.811 62.100 0.287 0.000 1.060 313 T CB 1.454 70.484 68.868 0.269 0.000 0.967 313 T HN 0.806 nan 8.240 nan 0.000 0.476 314 S N 2.506 118.333 115.700 0.212 0.000 2.585 314 S HA 0.385 4.856 4.470 0.000 0.000 0.273 314 S C -2.666 172.003 174.600 0.115 0.000 1.339 314 S CA -1.173 57.084 58.200 0.096 0.000 1.028 314 S CB -0.378 62.914 63.200 0.154 0.000 0.906 314 S HN 0.608 nan 8.310 nan 0.000 0.528 315 P HA 0.203 nan 4.420 nan 0.000 0.265 315 P C -1.010 176.378 177.300 0.147 0.000 1.193 315 P CA -0.040 62.973 63.100 -0.146 0.000 0.765 315 P CB 0.039 31.473 31.700 -0.443 0.000 0.823 316 F N 3.362 123.348 119.950 0.061 0.000 2.444 316 F HA 0.468 4.995 4.527 0.000 0.000 0.342 316 F C -0.517 175.393 175.800 0.184 0.000 1.121 316 F CA -0.330 57.769 58.000 0.164 0.000 0.997 316 F CB 1.100 40.228 39.000 0.214 0.000 1.130 316 F HN 0.080 nan 8.300 nan 0.000 0.454 317 T N 8.060 122.367 114.554 -0.411 0.000 2.779 317 T HA 0.595 4.946 4.350 0.000 0.000 0.280 317 T C -0.892 173.450 174.700 -0.597 0.000 0.987 317 T CA -0.217 61.669 62.100 -0.357 0.000 0.966 317 T CB 0.524 69.391 68.868 -0.001 0.000 0.933 317 T HN 0.463 nan 8.240 nan 0.000 0.442 318 F N 0.650 120.236 119.950 -0.607 0.000 2.640 318 F HA 0.851 5.378 4.527 0.000 0.000 0.324 318 F C -1.617 174.065 175.800 -0.196 0.000 1.077 318 F CA -1.702 56.110 58.000 -0.313 0.000 0.965 318 F CB 1.293 40.142 39.000 -0.252 0.000 1.351 318 F HN 0.390 nan 8.300 nan 0.000 0.487 319 Y N 0.607 120.948 120.300 0.068 0.000 2.462 319 Y HA 0.596 5.146 4.550 0.000 0.000 0.346 319 Y C -1.059 174.937 175.900 0.160 0.000 0.976 319 Y CA -0.954 57.115 58.100 -0.051 0.000 1.044 319 Y CB 2.207 40.654 38.460 -0.022 0.000 1.230 319 Y HN 0.682 nan 8.280 nan 0.000 0.455 320 Y N -0.311 120.101 120.300 0.187 0.000 2.571 320 Y HA 0.689 5.239 4.550 0.000 0.000 0.341 320 Y C -1.409 174.647 175.900 0.259 0.000 1.076 320 Y CA -2.159 56.087 58.100 0.243 0.000 1.029 320 Y CB 0.640 39.131 38.460 0.053 0.000 1.308 320 Y HN 0.440 nan 8.280 nan 0.000 0.461 321 I N 4.748 125.689 120.570 0.617 0.000 2.533 321 I HA 0.234 4.404 4.170 0.000 0.000 0.284 321 I C 0.464 176.827 176.117 0.409 0.000 1.109 321 I CA -0.245 61.259 61.300 0.340 0.000 1.412 321 I CB 0.484 38.574 38.000 0.150 0.000 1.396 321 I HN 0.706 nan 8.210 nan 0.000 0.543 322 R N 4.793 125.411 120.500 0.197 0.000 2.457 322 R HA 0.407 4.747 4.340 0.000 0.000 0.284 322 R C -0.289 176.067 176.300 0.094 0.000 1.024 322 R CA -0.777 55.423 56.100 0.166 0.000 1.025 322 R CB 1.168 31.466 30.300 -0.003 0.000 1.063 322 R HN 0.465 nan 8.270 nan 0.000 0.493 323 E N 1.267 121.509 120.200 0.071 0.000 2.422 323 E HA -0.015 4.335 4.350 0.000 0.000 0.260 323 E C -0.758 175.842 176.600 0.000 0.000 1.108 323 E CA 0.170 56.597 56.400 0.046 0.000 0.943 323 E CB 0.652 30.347 29.700 -0.009 0.000 0.961 323 E HN 0.487 nan 8.360 nan 0.000 0.443 324 D N 2.057 122.470 120.400 0.022 0.000 2.294 324 D HA 0.153 4.793 4.640 0.000 0.000 0.250 324 D C -0.367 175.938 176.300 0.009 0.000 1.058 324 D CA -0.346 53.654 54.000 0.001 0.000 0.950 324 D CB 0.772 41.579 40.800 0.011 0.000 1.158 324 D HN 0.430 nan 8.370 nan 0.000 0.453 325 D N 0.000 120.396 120.400 -0.007 0.000 6.856 325 D HA 0.000 4.640 4.640 0.000 0.000 0.175 325 D CA 0.000 54.006 54.000 0.010 0.000 0.868 325 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 325 D HN 0.000 nan 8.370 nan 0.000 0.683