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 2dry_1_B DATA FIRST_RESID 131 DATA SEQUENCE PKFFYIKSEL NGKVLDIGGQ NPAPGSKIIT WDQKKGPTAV NQLWYTDQQG DATA SEQUENCE VIRSKLNDFA IDASHEQIET QPFDPNNPKR AWIVSGNTIA QLSDRDNVLG DATA SEQUENCE VIKSDKGASA HICAWKQHGG PNQKFIIESE 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 131 P HA 0.000 nan 4.420 nan 0.000 0.216 131 P C 0.000 176.947 177.300 -0.589 0.000 1.155 131 P CA 0.000 62.882 63.100 -0.364 0.000 0.800 131 P CB 0.000 31.496 31.700 -0.340 0.000 0.726 132 K N 0.152 120.287 120.400 -0.442 0.000 2.138 132 K HA 0.653 4.971 4.320 -0.003 0.000 0.263 132 K C -0.670 175.668 176.600 -0.437 0.000 0.965 132 K CA -0.171 55.909 56.287 -0.345 0.000 0.868 132 K CB 0.709 33.191 32.500 -0.030 0.000 1.083 132 K HN 0.342 nan 8.250 nan 0.000 0.443 133 F N 2.769 122.791 119.950 0.120 0.000 2.458 133 F HA 0.549 5.074 4.527 -0.003 0.000 0.330 133 F C 0.195 176.067 175.800 0.120 0.000 1.082 133 F CA -0.889 57.119 58.000 0.013 0.000 0.995 133 F CB 0.909 39.850 39.000 -0.097 0.000 1.170 133 F HN 0.434 nan 8.300 nan 0.000 0.478 134 F N -0.459 119.640 119.950 0.247 0.000 2.686 134 F HA 0.719 5.248 4.527 0.003 0.000 0.311 134 F C -2.094 173.837 175.800 0.219 0.000 1.128 134 F CA -2.032 56.096 58.000 0.213 0.000 0.946 134 F CB 0.873 39.998 39.000 0.210 0.000 1.336 134 F HN 0.294 nan 8.300 nan 0.000 0.457 135 Y N 1.322 121.925 120.300 0.504 0.000 2.453 135 Y HA 0.704 5.252 4.550 -0.005 0.000 0.326 135 Y C -0.044 176.147 175.900 0.485 0.000 1.186 135 Y CA -1.063 57.301 58.100 0.439 0.000 1.200 135 Y CB 1.647 40.282 38.460 0.292 0.000 1.247 135 Y HN 0.478 nan 8.280 nan 0.000 0.482 136 I N 2.792 123.695 120.570 0.555 0.000 2.405 136 I HA 0.268 4.436 4.170 -0.003 0.000 0.280 136 I C -0.537 175.789 176.117 0.350 0.000 1.027 136 I CA -0.698 60.798 61.300 0.327 0.000 1.161 136 I CB 1.061 39.060 38.000 -0.002 0.000 1.300 136 I HN 0.419 nan 8.210 nan 0.000 0.463 137 K N 4.772 125.381 120.400 0.348 0.000 2.211 137 K HA 0.342 4.660 4.320 -0.003 0.000 0.275 137 K C -0.049 176.741 176.600 0.316 0.000 1.024 137 K CA -0.302 56.161 56.287 0.293 0.000 0.887 137 K CB 1.461 34.065 32.500 0.174 0.000 1.084 137 K HN 0.526 nan 8.250 nan 0.000 0.463 138 S N 3.297 119.147 115.700 0.249 0.000 2.510 138 S HA 0.045 4.513 4.470 -0.003 0.000 0.279 138 S C 0.703 175.234 174.600 -0.115 0.000 1.284 138 S CA -0.144 58.030 58.200 -0.044 0.000 1.059 138 S CB 0.685 63.895 63.200 0.018 0.000 0.901 138 S HN 0.729 nan 8.310 nan 0.000 0.491 139 E N 3.322 123.380 120.200 -0.236 0.000 2.274 139 E HA -0.104 4.244 4.350 -0.003 0.000 0.194 139 E C 1.607 178.137 176.600 -0.117 0.000 0.996 139 E CA 0.491 56.808 56.400 -0.139 0.000 0.840 139 E CB -0.086 29.526 29.700 -0.146 0.000 0.772 139 E HN 0.676 nan 8.360 nan 0.000 0.491 140 L N 2.285 123.417 121.223 -0.151 0.000 2.017 140 L HA -0.197 4.140 4.340 -0.003 0.000 0.208 140 L C 1.463 178.299 176.870 -0.057 0.000 1.073 140 L CA 2.006 56.789 54.840 -0.095 0.000 0.745 140 L CB -0.077 41.926 42.059 -0.094 0.000 0.894 140 L HN 0.175 nan 8.230 nan 0.000 0.432 141 N N -2.159 116.514 118.700 -0.045 0.000 2.143 141 N HA 0.200 4.938 4.740 -0.003 0.000 0.222 141 N C 1.135 176.632 175.510 -0.022 0.000 1.264 141 N CA 0.559 53.592 53.050 -0.028 0.000 0.897 141 N CB 0.307 38.784 38.487 -0.017 0.000 1.092 141 N HN 0.272 nan 8.380 nan 0.000 0.516 142 G N 0.175 108.966 108.800 -0.015 0.000 2.162 142 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.260 142 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.260 142 G C -0.236 174.672 174.900 0.013 0.000 0.976 142 G CA 0.648 45.744 45.100 -0.006 0.000 0.655 142 G HN 0.502 nan 8.290 nan 0.000 0.533 143 K N -0.348 120.075 120.400 0.039 0.000 2.106 143 K HA 0.718 5.036 4.320 -0.003 0.000 0.246 143 K C 0.534 177.230 176.600 0.159 0.000 0.987 143 K CA -0.323 56.010 56.287 0.075 0.000 0.904 143 K CB 2.300 34.841 32.500 0.068 0.000 1.071 143 K HN 0.558 nan 8.250 nan 0.000 0.453 144 V N -1.308 118.737 119.914 0.219 0.000 2.769 144 V HA 0.424 4.542 4.120 -0.003 0.000 0.312 144 V C -0.054 176.246 176.094 0.344 0.000 1.058 144 V CA -1.255 61.227 62.300 0.304 0.000 0.952 144 V CB 1.042 33.083 31.823 0.363 0.000 1.019 144 V HN 0.585 nan 8.190 nan 0.000 0.445 145 L N 3.091 124.524 121.223 0.350 0.000 2.540 145 L HA 0.270 4.607 4.340 -0.003 0.000 0.276 145 L C 0.039 177.185 176.870 0.460 0.000 1.212 145 L CA 0.897 55.941 54.840 0.339 0.000 0.893 145 L CB 0.112 42.280 42.059 0.181 0.000 1.138 145 L HN 0.905 nan 8.230 nan 0.000 0.491 146 D N 3.914 124.533 120.400 0.365 0.000 2.947 146 D HA 0.220 4.858 4.640 -0.003 0.000 0.224 146 D C -0.779 175.616 176.300 0.158 0.000 1.230 146 D CA -0.567 53.583 54.000 0.250 0.000 0.871 146 D CB 2.036 42.984 40.800 0.246 0.000 1.671 146 D HN 0.094 nan 8.370 nan 0.000 0.507 147 I N 2.665 123.263 120.570 0.046 0.000 2.421 147 I HA 0.205 4.373 4.170 -0.003 0.000 0.291 147 I C 1.563 177.644 176.117 -0.060 0.000 1.089 147 I CA -0.286 61.019 61.300 0.009 0.000 1.354 147 I CB -0.070 37.886 38.000 -0.074 0.000 1.413 147 I HN 0.424 nan 8.210 nan 0.000 0.513 148 G N 4.554 113.333 108.800 -0.035 0.000 2.178 148 G HA2 0.228 4.186 3.960 -0.003 0.000 0.244 148 G HA3 0.228 4.186 3.960 -0.003 0.000 0.244 148 G C 1.116 175.933 174.900 -0.138 0.000 1.213 148 G CA 0.264 45.304 45.100 -0.100 0.000 0.912 148 G HN 1.218 nan 8.290 nan 0.000 0.474 149 G N 1.710 110.374 108.800 -0.227 0.000 2.187 149 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.261 149 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.261 149 G C 0.783 175.586 174.900 -0.161 0.000 1.000 149 G CA 0.832 45.817 45.100 -0.192 0.000 0.718 149 G HN 1.566 nan 8.290 nan 0.000 0.519 150 Q N -2.158 117.538 119.800 -0.173 0.000 2.439 150 Q HA -0.252 4.086 4.340 -0.003 0.000 0.247 150 Q C 0.518 176.439 176.000 -0.132 0.000 0.899 150 Q CA 0.874 56.583 55.803 -0.157 0.000 1.201 150 Q CB -1.337 27.310 28.738 -0.151 0.000 1.608 150 Q HN 0.667 nan 8.270 nan 0.000 0.563 151 N N 1.811 120.448 118.700 -0.105 0.000 2.434 151 N HA 0.015 4.753 4.740 -0.003 0.000 0.268 151 N C -1.352 174.103 175.510 -0.093 0.000 1.256 151 N CA -1.128 51.876 53.050 -0.078 0.000 0.914 151 N CB 0.840 39.302 38.487 -0.042 0.000 1.088 151 N HN 0.111 nan 8.380 nan 0.000 0.478 152 P HA 0.080 nan 4.420 nan 0.000 0.251 152 P C -0.131 177.073 177.300 -0.161 0.000 1.223 152 P CA 0.076 63.057 63.100 -0.198 0.000 0.796 152 P CB 0.243 31.821 31.700 -0.203 0.000 1.068 153 A N 2.469 125.277 122.820 -0.020 0.000 2.366 153 A HA 0.447 4.765 4.320 -0.003 0.000 0.249 153 A C -2.105 175.637 177.584 0.263 0.000 1.084 153 A CA -1.418 50.679 52.037 0.099 0.000 0.794 153 A CB -0.829 18.210 19.000 0.066 0.000 1.034 153 A HN 0.067 nan 8.150 nan 0.000 0.491 154 P HA 0.257 nan 4.420 nan 0.000 0.272 154 P C 0.613 178.000 177.300 0.146 0.000 1.223 154 P CA 1.273 64.552 63.100 0.299 0.000 0.784 154 P CB 0.769 32.534 31.700 0.109 0.000 0.923 155 G N 1.049 109.910 108.800 0.101 0.000 2.176 155 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.252 155 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.252 155 G C 0.037 174.988 174.900 0.085 0.000 1.024 155 G CA -0.112 45.030 45.100 0.070 0.000 0.755 155 G HN 0.578 nan 8.290 nan 0.000 0.507 156 S N 0.633 116.398 115.700 0.108 0.000 2.489 156 S HA 0.465 4.933 4.470 -0.003 0.000 0.277 156 S C 0.709 175.358 174.600 0.082 0.000 1.230 156 S CA -0.299 57.951 58.200 0.083 0.000 1.053 156 S CB 1.053 64.297 63.200 0.074 0.000 0.955 156 S HN 0.758 nan 8.310 nan 0.000 0.488 157 K N 2.849 123.289 120.400 0.067 0.000 2.436 157 K HA 0.235 4.553 4.320 -0.003 0.000 0.275 157 K C -0.827 175.826 176.600 0.088 0.000 0.999 157 K CA 0.083 56.414 56.287 0.074 0.000 0.980 157 K CB 0.233 32.774 32.500 0.068 0.000 0.919 157 K HN 0.471 nan 8.250 nan 0.000 0.484 158 I N 4.881 125.514 120.570 0.104 0.000 2.339 158 I HA 0.290 4.458 4.170 -0.003 0.000 0.290 158 I C 0.319 176.522 176.117 0.143 0.000 0.994 158 I CA -0.939 60.444 61.300 0.137 0.000 1.191 158 I CB 0.886 38.965 38.000 0.132 0.000 1.343 158 I HN 0.677 nan 8.210 nan 0.000 0.458 159 I N 2.295 122.966 120.570 0.168 0.000 3.436 159 I HA 0.705 4.873 4.170 -0.003 0.000 0.296 159 I C -0.076 176.187 176.117 0.245 0.000 1.143 159 I CA -0.646 60.775 61.300 0.201 0.000 1.009 159 I CB 2.220 40.347 38.000 0.212 0.000 1.301 159 I HN 0.469 nan 8.210 nan 0.000 0.503 160 T N -0.692 114.021 114.554 0.265 0.000 2.794 160 T HA 0.459 4.807 4.350 -0.003 0.000 0.280 160 T C -0.968 173.951 174.700 0.365 0.000 0.987 160 T CA -0.425 61.840 62.100 0.276 0.000 0.993 160 T CB 1.371 70.359 68.868 0.200 0.000 0.939 160 T HN 0.766 nan 8.240 nan 0.000 0.449 161 W N 1.964 123.333 121.300 0.114 0.000 3.062 161 W HA 0.304 4.962 4.660 -0.004 0.000 0.336 161 W C -1.240 175.328 176.519 0.082 0.000 1.224 161 W CA -0.728 56.670 57.345 0.088 0.000 1.159 161 W CB 1.838 31.349 29.460 0.086 0.000 1.454 161 W HN 0.642 nan 8.180 nan 0.000 0.569 162 D N 2.839 123.025 120.400 -0.356 0.000 2.525 162 D HA -0.095 4.543 4.640 -0.003 0.000 0.235 162 D C 0.180 176.549 176.300 0.116 0.000 1.137 162 D CA 0.891 54.791 54.000 -0.166 0.000 0.868 162 D CB 0.868 41.480 40.800 -0.314 0.000 1.180 162 D HN 0.245 nan 8.370 nan 0.000 0.465 163 Q N 2.380 122.218 119.800 0.064 0.000 2.289 163 Q HA 0.043 4.381 4.340 -0.003 0.000 0.273 163 Q C -0.473 175.577 176.000 0.083 0.000 1.029 163 Q CA 0.242 56.081 55.803 0.061 0.000 0.896 163 Q CB 0.561 29.224 28.738 -0.124 0.000 1.182 163 Q HN 0.227 nan 8.270 nan 0.000 0.385 164 K N 2.669 123.180 120.400 0.184 0.000 2.288 164 K HA 0.553 4.871 4.320 -0.003 0.000 0.234 164 K C -0.867 175.841 176.600 0.179 0.000 1.037 164 K CA -1.012 55.376 56.287 0.169 0.000 0.914 164 K CB 1.072 33.684 32.500 0.188 0.000 1.197 164 K HN 0.384 nan 8.250 nan 0.000 0.471 165 K N 0.235 120.715 120.400 0.134 0.000 2.469 165 K HA 0.540 4.858 4.320 -0.003 0.000 0.254 165 K C -0.045 176.605 176.600 0.084 0.000 0.939 165 K CA -0.469 55.898 56.287 0.135 0.000 0.812 165 K CB 1.732 34.283 32.500 0.086 0.000 1.301 165 K HN 0.871 nan 8.250 nan 0.000 0.433 166 G N 2.420 111.261 108.800 0.067 0.000 2.587 166 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.212 166 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.212 166 G C -2.114 172.768 174.900 -0.031 0.000 1.327 166 G CA -0.543 44.565 45.100 0.013 0.000 0.898 166 G HN 0.371 nan 8.290 nan 0.000 0.551 167 P HA -0.045 nan 4.420 nan 0.000 0.218 167 P C 2.180 179.425 177.300 -0.092 0.000 1.148 167 P CA 2.994 66.040 63.100 -0.089 0.000 0.822 167 P CB -0.208 31.447 31.700 -0.075 0.000 0.784 168 T N -3.517 111.004 114.554 -0.055 0.000 3.035 168 T HA 0.040 4.388 4.350 -0.003 0.000 0.268 168 T C 1.681 176.350 174.700 -0.051 0.000 1.109 168 T CA 0.870 62.939 62.100 -0.053 0.000 1.119 168 T CB -0.851 68.005 68.868 -0.019 0.000 0.900 168 T HN 0.008 nan 8.240 nan 0.000 0.503 169 A N 0.767 123.567 122.820 -0.033 0.000 2.238 169 A HA 0.411 4.729 4.320 -0.003 0.000 0.208 169 A C 2.261 179.745 177.584 -0.166 0.000 1.177 169 A CA 0.384 52.414 52.037 -0.011 0.000 0.804 169 A CB -0.745 18.321 19.000 0.109 0.000 0.823 169 A HN 0.397 nan 8.150 nan 0.000 0.482 170 V N 1.802 121.589 119.914 -0.212 0.000 2.594 170 V HA -0.197 3.921 4.120 -0.003 0.000 0.253 170 V C 1.901 177.768 176.094 -0.378 0.000 1.069 170 V CA 2.338 64.450 62.300 -0.314 0.000 1.082 170 V CB -0.721 30.935 31.823 -0.278 0.000 0.680 170 V HN 0.887 nan 8.190 nan 0.000 0.469 171 N N -0.518 118.001 118.700 -0.302 0.000 2.383 171 N HA -0.043 4.695 4.740 -0.003 0.000 0.192 171 N C 1.230 176.529 175.510 -0.352 0.000 1.141 171 N CA 0.460 53.306 53.050 -0.340 0.000 0.851 171 N CB 0.153 38.502 38.487 -0.230 0.000 0.976 171 N HN 0.681 nan 8.380 nan 0.000 0.465 172 Q N 0.040 119.650 119.800 -0.317 0.000 2.149 172 Q HA 0.376 4.714 4.340 -0.003 0.000 0.221 172 Q C -0.368 175.402 176.000 -0.383 0.000 0.807 172 Q CA -0.092 55.635 55.803 -0.127 0.000 1.000 172 Q CB 1.342 30.198 28.738 0.198 0.000 1.157 172 Q HN 0.276 nan 8.270 nan 0.000 0.487 173 L N 0.595 121.364 121.223 -0.757 0.000 2.334 173 L HA 0.571 4.909 4.340 -0.003 0.000 0.276 173 L C -1.180 175.134 176.870 -0.926 0.000 1.014 173 L CA -0.807 53.591 54.840 -0.737 0.000 0.815 173 L CB 0.995 42.703 42.059 -0.584 0.000 1.268 173 L HN 0.027 nan 8.230 nan 0.000 0.428 174 W N 1.444 122.486 121.300 -0.430 0.000 3.047 174 W HA 0.632 5.290 4.660 -0.002 0.000 0.341 174 W C -0.905 175.237 176.519 -0.629 0.000 1.225 174 W CA -0.766 56.301 57.345 -0.463 0.000 1.150 174 W CB 0.910 30.043 29.460 -0.546 0.000 1.470 174 W HN 0.331 nan 8.180 nan 0.000 0.578 175 Y N -1.628 118.579 120.300 -0.155 0.000 2.655 175 Y HA 0.853 5.401 4.550 -0.004 0.000 0.336 175 Y C -0.533 175.441 175.900 0.124 0.000 1.154 175 Y CA -1.764 56.287 58.100 -0.083 0.000 1.055 175 Y CB 1.098 39.463 38.460 -0.159 0.000 1.295 175 Y HN 0.416 nan 8.280 nan 0.000 0.465 176 T N -0.602 114.101 114.554 0.247 0.000 2.829 176 T HA 0.526 4.874 4.350 -0.003 0.000 0.280 176 T C -0.596 174.166 174.700 0.103 0.000 0.999 176 T CA -0.636 61.525 62.100 0.103 0.000 0.983 176 T CB 1.382 70.338 68.868 0.148 0.000 0.968 176 T HN 0.797 nan 8.240 nan 0.000 0.446 177 D N 2.302 122.697 120.400 -0.008 0.000 2.348 177 D HA 0.103 4.741 4.640 -0.003 0.000 0.272 177 D C 1.436 177.732 176.300 -0.006 0.000 1.237 177 D CA -0.428 53.580 54.000 0.015 0.000 1.042 177 D CB 0.299 41.047 40.800 -0.086 0.000 1.117 177 D HN 0.323 nan 8.370 nan 0.000 0.548 178 Q N -1.260 118.527 119.800 -0.020 0.000 2.170 178 Q HA -0.124 4.214 4.340 -0.003 0.000 0.203 178 Q C 1.830 177.812 176.000 -0.030 0.000 0.976 178 Q CA 1.414 57.206 55.803 -0.018 0.000 0.858 178 Q CB -0.391 28.339 28.738 -0.013 0.000 0.907 178 Q HN 0.502 nan 8.270 nan 0.000 0.433 179 Q N -1.040 118.726 119.800 -0.058 0.000 2.425 179 Q HA 0.198 4.536 4.340 -0.003 0.000 0.204 179 Q C 0.973 176.942 176.000 -0.051 0.000 0.933 179 Q CA 0.819 56.590 55.803 -0.053 0.000 0.939 179 Q CB 0.327 29.026 28.738 -0.065 0.000 1.044 179 Q HN 0.518 nan 8.270 nan 0.000 0.513 180 G N -0.874 107.897 108.800 -0.049 0.000 2.175 180 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.244 180 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.244 180 G C 0.033 174.912 174.900 -0.035 0.000 0.982 180 G CA 0.064 45.147 45.100 -0.029 0.000 0.641 180 G HN 0.207 nan 8.290 nan 0.000 0.527 181 V N 2.112 121.971 119.914 -0.093 0.000 2.585 181 V HA 0.290 4.408 4.120 -0.003 0.000 0.296 181 V C 1.445 177.485 176.094 -0.090 0.000 1.035 181 V CA -0.025 62.212 62.300 -0.104 0.000 1.084 181 V CB 1.050 32.714 31.823 -0.264 0.000 0.953 181 V HN 0.337 nan 8.190 nan 0.000 0.483 182 I N 6.525 127.096 120.570 0.002 0.000 2.588 182 I HA 0.276 4.444 4.170 -0.003 0.000 0.283 182 I C 0.477 176.567 176.117 -0.044 0.000 1.119 182 I CA 0.198 61.501 61.300 0.005 0.000 1.419 182 I CB 0.208 38.218 38.000 0.017 0.000 1.394 182 I HN 0.538 nan 8.210 nan 0.000 0.562 183 R N 3.610 124.004 120.500 -0.177 0.000 2.771 183 R HA 0.408 4.746 4.340 -0.003 0.000 0.274 183 R C -0.881 175.412 176.300 -0.012 0.000 0.987 183 R CA -0.944 55.032 56.100 -0.206 0.000 0.908 183 R CB 1.840 31.710 30.300 -0.717 0.000 1.213 183 R HN 0.574 nan 8.270 nan 0.000 0.468 184 S N 0.422 116.197 115.700 0.125 0.000 2.565 184 S HA 0.099 4.566 4.470 -0.003 0.000 0.274 184 S C 1.000 175.571 174.600 -0.050 0.000 1.309 184 S CA -0.342 57.760 58.200 -0.164 0.000 1.043 184 S CB 0.772 63.803 63.200 -0.283 0.000 0.939 184 S HN 0.602 nan 8.310 nan 0.000 0.504 185 K N 2.985 123.283 120.400 -0.171 0.000 2.439 185 K HA -0.010 4.308 4.320 -0.003 0.000 0.197 185 K C 1.534 178.015 176.600 -0.199 0.000 1.041 185 K CA 0.559 56.815 56.287 -0.051 0.000 0.970 185 K CB -0.105 32.208 32.500 -0.311 0.000 0.773 185 K HN 0.636 nan 8.250 nan 0.000 0.479 186 L N 1.552 122.606 121.223 -0.282 0.000 2.095 186 L HA -0.047 4.291 4.340 -0.003 0.000 0.204 186 L C 0.496 177.209 176.870 -0.261 0.000 1.080 186 L CA 1.698 56.368 54.840 -0.284 0.000 0.759 186 L CB -0.033 41.828 42.059 -0.330 0.000 0.914 186 L HN 0.360 nan 8.230 nan 0.000 0.439 187 N N -3.770 114.761 118.700 -0.282 0.000 2.142 187 N HA 0.076 4.814 4.740 -0.003 0.000 0.233 187 N C -0.379 175.064 175.510 -0.111 0.000 1.335 187 N CA 0.428 53.260 53.050 -0.363 0.000 0.837 187 N CB -0.086 37.843 38.487 -0.931 0.000 1.238 187 N HN 0.152 nan 8.380 nan 0.000 0.501 188 D N -0.707 119.745 120.400 0.086 0.000 3.076 188 D HA -0.186 4.452 4.640 -0.003 0.000 0.218 188 D C -0.887 175.636 176.300 0.371 0.000 1.156 188 D CA 0.727 54.889 54.000 0.269 0.000 0.921 188 D CB -1.529 39.455 40.800 0.306 0.000 1.113 188 D HN 0.211 nan 8.370 nan 0.000 0.418 189 F N 1.105 121.104 119.950 0.083 0.000 2.459 189 F HA 0.513 5.037 4.527 -0.004 0.000 0.346 189 F C 1.448 177.342 175.800 0.156 0.000 1.128 189 F CA -1.104 56.965 58.000 0.114 0.000 1.268 189 F CB 0.405 39.459 39.000 0.090 0.000 1.161 189 F HN -0.049 nan 8.300 nan 0.000 0.583 190 A N 3.593 126.616 122.820 0.339 0.000 2.252 190 A HA 0.631 4.949 4.320 -0.003 0.000 0.305 190 A C -0.121 177.622 177.584 0.264 0.000 1.097 190 A CA -0.668 51.553 52.037 0.306 0.000 0.849 190 A CB 0.302 19.554 19.000 0.420 0.000 1.142 190 A HN 0.632 nan 8.150 nan 0.000 0.499 191 I N 1.270 121.967 120.570 0.213 0.000 2.441 191 I HA 0.155 4.323 4.170 -0.003 0.000 0.287 191 I C -0.169 176.020 176.117 0.119 0.000 1.049 191 I CA 0.081 61.403 61.300 0.036 0.000 1.381 191 I CB 0.853 38.670 38.000 -0.305 0.000 1.409 191 I HN 0.618 nan 8.210 nan 0.000 0.523 192 D N 5.958 126.376 120.400 0.030 0.000 2.502 192 D HA 0.439 5.077 4.640 -0.003 0.000 0.249 192 D C -0.602 175.706 176.300 0.013 0.000 1.092 192 D CA -0.456 53.587 54.000 0.072 0.000 0.839 192 D CB 2.178 42.968 40.800 -0.018 0.000 1.264 192 D HN 0.608 nan 8.370 nan 0.000 0.511 193 A N 2.992 125.906 122.820 0.156 0.000 2.793 193 A HA 0.261 4.579 4.320 -0.003 0.000 0.301 193 A C 1.215 178.878 177.584 0.132 0.000 1.172 193 A CA -0.343 51.776 52.037 0.137 0.000 0.973 193 A CB 0.155 19.348 19.000 0.321 0.000 1.164 193 A HN 0.435 nan 8.150 nan 0.000 0.542 194 S N -0.137 115.572 115.700 0.014 0.000 2.428 194 S HA 0.010 4.477 4.470 -0.003 0.000 0.230 194 S C 0.696 175.410 174.600 0.189 0.000 1.014 194 S CA 0.789 59.008 58.200 0.032 0.000 0.957 194 S CB -0.202 62.940 63.200 -0.096 0.000 0.784 194 S HN 0.838 nan 8.310 nan 0.000 0.499 195 H N -0.193 118.914 119.070 0.062 0.000 2.676 195 H HA 0.321 4.875 4.556 -0.003 0.000 0.352 195 H C 0.833 176.198 175.328 0.062 0.000 1.193 195 H CA -0.963 55.114 56.048 0.049 0.000 1.243 195 H CB 1.144 30.925 29.762 0.032 0.000 1.751 195 H HN 0.028 nan 8.280 nan 0.000 0.567 196 E N 0.724 121.037 120.200 0.189 0.000 2.058 196 E HA -0.160 4.188 4.350 -0.003 0.000 0.194 196 E C -0.028 176.657 176.600 0.141 0.000 0.997 196 E CA 1.081 57.565 56.400 0.140 0.000 0.801 196 E CB 0.121 29.875 29.700 0.091 0.000 0.746 196 E HN 0.464 nan 8.360 nan 0.000 0.450 197 Q N 1.266 121.141 119.800 0.125 0.000 2.267 197 Q HA 0.249 4.587 4.340 -0.003 0.000 0.255 197 Q C 0.207 176.255 176.000 0.079 0.000 0.923 197 Q CA -0.316 55.555 55.803 0.112 0.000 0.925 197 Q CB 1.286 30.066 28.738 0.071 0.000 1.195 197 Q HN 0.282 nan 8.270 nan 0.000 0.417 198 I N -0.196 120.397 120.570 0.038 0.000 2.696 198 I HA 0.238 4.405 4.170 -0.003 0.000 0.284 198 I C 0.022 176.139 176.117 0.001 0.000 1.129 198 I CA -0.134 61.145 61.300 -0.036 0.000 1.410 198 I CB 0.537 38.443 38.000 -0.158 0.000 1.399 198 I HN 0.674 nan 8.210 nan 0.000 0.579 199 E N 2.842 123.034 120.200 -0.012 0.000 2.445 199 E HA 0.457 4.805 4.350 -0.003 0.000 0.279 199 E C -1.155 175.482 176.600 0.061 0.000 1.018 199 E CA -1.059 55.363 56.400 0.036 0.000 0.816 199 E CB 1.395 31.111 29.700 0.027 0.000 1.356 199 E HN 0.731 nan 8.360 nan 0.000 0.462 200 T N -0.279 114.355 114.554 0.133 0.000 2.909 200 T HA 0.494 4.842 4.350 -0.003 0.000 0.289 200 T C -0.195 174.582 174.700 0.128 0.000 1.005 200 T CA -0.688 61.544 62.100 0.218 0.000 1.084 200 T CB 1.159 70.246 68.868 0.364 0.000 0.975 200 T HN 0.395 nan 8.240 nan 0.000 0.509 201 Q N 1.145 120.949 119.800 0.007 0.000 2.426 201 Q HA 0.377 4.715 4.340 -0.003 0.000 0.278 201 Q C -3.058 172.604 176.000 -0.562 0.000 1.007 201 Q CA -1.908 53.716 55.803 -0.298 0.000 0.850 201 Q CB 2.237 30.874 28.738 -0.169 0.000 1.427 201 Q HN 0.455 nan 8.270 nan 0.000 0.391 202 P HA 0.033 nan 4.420 nan 0.000 0.266 202 P C -0.349 176.841 177.300 -0.184 0.000 1.195 202 P CA -0.072 62.619 63.100 -0.682 0.000 0.768 202 P CB 0.216 31.597 31.700 -0.532 0.000 0.838 203 F N 3.135 123.021 119.950 -0.106 0.000 2.595 203 F HA 0.146 4.671 4.527 -0.003 0.000 0.359 203 F C 0.480 176.252 175.800 -0.046 0.000 1.147 203 F CA 0.713 58.690 58.000 -0.038 0.000 1.341 203 F CB 0.195 39.203 39.000 0.013 0.000 1.104 203 F HN 0.213 nan 8.300 nan 0.000 0.603 204 D N 7.325 127.057 120.400 -1.113 0.000 2.602 204 D HA 0.277 4.915 4.640 -0.003 0.000 0.245 204 D C -2.029 173.671 176.300 -0.999 0.000 1.325 204 D CA -1.968 51.576 54.000 -0.760 0.000 0.952 204 D CB 1.779 42.344 40.800 -0.392 0.000 1.317 204 D HN 0.201 nan 8.370 nan 0.000 0.577 205 P HA -0.114 nan 4.420 nan 0.000 0.223 205 P C 0.305 177.479 177.300 -0.210 0.000 1.144 205 P CA 0.904 63.815 63.100 -0.315 0.000 0.783 205 P CB 0.326 32.016 31.700 -0.017 0.000 0.771 206 N N -0.970 117.602 118.700 -0.214 0.000 2.336 206 N HA -0.007 4.731 4.740 -0.003 0.000 0.189 206 N C 0.502 175.927 175.510 -0.142 0.000 1.113 206 N CA -0.187 52.781 53.050 -0.137 0.000 0.858 206 N CB -0.069 38.356 38.487 -0.102 0.000 0.970 206 N HN 0.019 nan 8.380 nan 0.000 0.471 207 N N 1.347 119.924 118.700 -0.205 0.000 2.546 207 N HA 0.197 4.935 4.740 -0.003 0.000 0.238 207 N C -2.095 173.327 175.510 -0.147 0.000 0.984 207 N CA -2.055 50.901 53.050 -0.156 0.000 0.935 207 N CB 1.593 39.980 38.487 -0.167 0.000 1.122 207 N HN -0.103 nan 8.380 nan 0.000 0.510 208 P HA -0.056 nan 4.420 nan 0.000 0.220 208 P C 0.687 177.892 177.300 -0.159 0.000 1.148 208 P CA 0.998 64.022 63.100 -0.127 0.000 0.803 208 P CB 0.451 32.090 31.700 -0.101 0.000 0.782 209 K N -0.705 119.659 120.400 -0.059 0.000 2.525 209 K HA 0.079 4.397 4.320 -0.003 0.000 0.192 209 K C 1.301 178.049 176.600 0.246 0.000 1.029 209 K CA 0.466 56.801 56.287 0.079 0.000 1.029 209 K CB -0.006 32.579 32.500 0.141 0.000 0.814 209 K HN 0.275 nan 8.250 nan 0.000 0.503 210 R N -0.280 120.267 120.500 0.079 0.000 2.472 210 R HA 0.237 4.575 4.340 -0.003 0.000 0.279 210 R C -0.048 176.427 176.300 0.292 0.000 0.953 210 R CA -0.067 56.156 56.100 0.204 0.000 1.088 210 R CB 1.032 31.331 30.300 -0.001 0.000 1.197 210 R HN -0.094 nan 8.270 nan 0.000 0.536 211 A N 0.906 123.726 122.820 -0.001 0.000 2.316 211 A HA 0.447 4.765 4.320 -0.003 0.000 0.324 211 A C -1.518 175.809 177.584 -0.428 0.000 1.375 211 A CA -0.450 51.597 52.037 0.018 0.000 0.882 211 A CB 0.058 19.088 19.000 0.051 0.000 1.152 211 A HN 0.230 nan 8.150 nan 0.000 0.512 212 W N 2.657 123.971 121.300 0.022 0.000 2.702 212 W HA 0.667 5.323 4.660 -0.007 0.000 0.331 212 W C -0.001 176.482 176.519 -0.060 0.000 1.049 212 W CA -0.566 56.754 57.345 -0.042 0.000 1.230 212 W CB 1.455 30.860 29.460 -0.092 0.000 1.408 212 W HN 0.681 nan 8.180 nan 0.000 0.492 213 I N -0.405 120.226 120.570 0.101 0.000 3.067 213 I HA 0.816 4.984 4.170 -0.003 0.000 0.312 213 I C -0.970 175.162 176.117 0.025 0.000 1.073 213 I CA -1.529 59.794 61.300 0.039 0.000 1.016 213 I CB 1.667 39.659 38.000 -0.013 0.000 1.227 213 I HN -0.006 nan 8.210 nan 0.000 0.456 214 V N 2.449 122.353 119.914 -0.017 0.000 2.383 214 V HA 0.384 4.502 4.120 -0.003 0.000 0.275 214 V C 0.156 176.216 176.094 -0.056 0.000 1.036 214 V CA -0.072 62.189 62.300 -0.066 0.000 0.889 214 V CB 0.992 32.712 31.823 -0.171 0.000 0.985 214 V HN 0.768 nan 8.190 nan 0.000 0.459 215 S N 4.161 119.839 115.700 -0.036 0.000 2.524 215 S HA 0.614 5.082 4.470 -0.003 0.000 0.227 215 S C 0.528 175.118 174.600 -0.018 0.000 1.304 215 S CA 0.494 58.678 58.200 -0.027 0.000 1.185 215 S CB 0.269 63.459 63.200 -0.016 0.000 1.104 215 S HN 1.641 nan 8.310 nan 0.000 0.475 216 G N 4.868 113.650 108.800 -0.029 0.000 2.601 216 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.306 216 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.306 216 G C 0.373 175.272 174.900 -0.001 0.000 1.172 216 G CA 0.427 45.517 45.100 -0.017 0.000 0.966 216 G HN 0.656 nan 8.290 nan 0.000 0.542 217 N N 1.800 120.514 118.700 0.024 0.000 2.275 217 N HA 0.253 4.991 4.740 -0.003 0.000 0.236 217 N C -0.407 175.177 175.510 0.124 0.000 1.154 217 N CA 0.668 53.757 53.050 0.064 0.000 0.866 217 N CB 0.991 39.499 38.487 0.036 0.000 1.093 217 N HN 0.488 nan 8.380 nan 0.000 0.515 218 T N 1.233 115.840 114.554 0.088 0.000 2.841 218 T HA 0.448 4.796 4.350 -0.003 0.000 0.283 218 T C -0.100 174.635 174.700 0.058 0.000 1.000 218 T CA -0.398 61.766 62.100 0.106 0.000 0.977 218 T CB 2.060 70.958 68.868 0.050 0.000 0.979 218 T HN -0.108 nan 8.240 nan 0.000 0.446 219 I N 3.066 123.660 120.570 0.039 0.000 2.337 219 I HA 0.552 4.720 4.170 -0.003 0.000 0.285 219 I C 0.380 176.601 176.117 0.173 0.000 1.041 219 I CA -0.767 60.524 61.300 -0.014 0.000 1.199 219 I CB 0.143 37.969 38.000 -0.289 0.000 1.370 219 I HN 0.702 nan 8.210 nan 0.000 0.470 220 A N 6.090 129.025 122.820 0.192 0.000 2.337 220 A HA 0.530 4.848 4.320 -0.003 0.000 0.331 220 A C -0.083 177.501 177.584 0.001 0.000 1.137 220 A CA -0.637 51.504 52.037 0.174 0.000 0.807 220 A CB 1.341 20.362 19.000 0.034 0.000 1.250 220 A HN 0.680 nan 8.150 nan 0.000 0.468 221 Q N 1.015 120.591 119.800 -0.374 0.000 2.293 221 Q HA 0.187 4.524 4.340 -0.003 0.000 0.263 221 Q C 0.688 176.419 176.000 -0.449 0.000 1.002 221 Q CA -0.448 54.781 55.803 -0.958 0.000 0.910 221 Q CB 0.638 28.799 28.738 -0.961 0.000 1.185 221 Q HN 0.771 nan 8.270 nan 0.000 0.401 222 L N 4.177 125.161 121.223 -0.398 0.000 2.021 222 L HA -0.263 4.075 4.340 -0.003 0.000 0.215 222 L C 1.925 178.695 176.870 -0.166 0.000 1.074 222 L CA 2.819 57.533 54.840 -0.210 0.000 0.760 222 L CB -0.632 41.334 42.059 -0.155 0.000 0.889 222 L HN 0.815 nan 8.230 nan 0.000 0.433 223 S N -2.602 112.985 115.700 -0.188 0.000 2.593 223 S HA 0.063 4.531 4.470 -0.003 0.000 0.217 223 S C 0.561 175.091 174.600 -0.118 0.000 0.966 223 S CA 0.248 58.371 58.200 -0.128 0.000 0.914 223 S CB -0.198 62.934 63.200 -0.113 0.000 0.776 223 S HN 0.562 nan 8.310 nan 0.000 0.523 224 D N 0.631 120.942 120.400 -0.149 0.000 2.823 224 D HA 0.274 4.912 4.640 -0.003 0.000 0.255 224 D C 0.767 177.008 176.300 -0.098 0.000 1.257 224 D CA -0.352 53.585 54.000 -0.104 0.000 0.803 224 D CB 0.361 41.104 40.800 -0.095 0.000 1.384 224 D HN -0.124 nan 8.370 nan 0.000 0.541 225 R N 0.382 120.836 120.500 -0.078 0.000 2.211 225 R HA -0.103 4.235 4.340 -0.003 0.000 0.240 225 R C 0.685 176.968 176.300 -0.029 0.000 1.144 225 R CA 0.838 56.905 56.100 -0.056 0.000 0.992 225 R CB -0.133 30.141 30.300 -0.044 0.000 0.869 225 R HN 0.408 nan 8.270 nan 0.000 0.462 226 D N 0.324 120.711 120.400 -0.021 0.000 2.347 226 D HA -0.054 4.584 4.640 -0.003 0.000 0.215 226 D C 0.023 176.332 176.300 0.015 0.000 0.976 226 D CA 0.418 54.415 54.000 -0.006 0.000 0.884 226 D CB -0.183 40.617 40.800 -0.001 0.000 0.915 226 D HN 0.077 nan 8.370 nan 0.000 0.526 227 N N 0.582 119.298 118.700 0.027 0.000 2.439 227 N HA 0.214 4.952 4.740 -0.003 0.000 0.249 227 N C -0.794 174.812 175.510 0.161 0.000 1.003 227 N CA -0.393 52.711 53.050 0.091 0.000 0.942 227 N CB 0.974 39.521 38.487 0.100 0.000 1.115 227 N HN -0.207 nan 8.380 nan 0.000 0.505 228 V N 1.249 121.224 119.914 0.102 0.000 3.040 228 V HA 0.608 4.726 4.120 -0.003 0.000 0.312 228 V C -0.061 175.992 176.094 -0.068 0.000 1.115 228 V CA -1.136 61.235 62.300 0.119 0.000 0.998 228 V CB 1.329 33.151 31.823 -0.003 0.000 1.042 228 V HN 0.346 nan 8.190 nan 0.000 0.433 229 L N 2.125 123.296 121.223 -0.086 0.000 2.452 229 L HA 0.773 5.111 4.340 -0.003 0.000 0.267 229 L C 0.823 177.638 176.870 -0.092 0.000 1.188 229 L CA 0.722 55.445 54.840 -0.195 0.000 0.821 229 L CB 0.814 42.650 42.059 -0.371 0.000 1.102 229 L HN 1.094 nan 8.230 nan 0.000 0.470 230 G N 0.946 109.724 108.800 -0.037 0.000 2.698 230 G HA2 0.550 4.508 3.960 -0.003 0.000 0.293 230 G HA3 0.550 4.508 3.960 -0.003 0.000 0.293 230 G C -1.751 173.368 174.900 0.366 0.000 1.437 230 G CA -0.429 44.677 45.100 0.010 0.000 0.852 230 G HN 0.303 nan 8.290 nan 0.000 0.499 231 V N 1.353 121.430 119.914 0.273 0.000 2.547 231 V HA 0.601 4.719 4.120 -0.003 0.000 0.299 231 V C -0.435 175.726 176.094 0.112 0.000 1.040 231 V CA -0.827 61.575 62.300 0.171 0.000 0.913 231 V CB 1.646 33.514 31.823 0.076 0.000 0.992 231 V HN 0.578 nan 8.190 nan 0.000 0.449 232 I N 2.907 123.434 120.570 -0.073 0.000 2.465 232 I HA 0.434 4.602 4.170 -0.003 0.000 0.291 232 I C 0.322 176.328 176.117 -0.184 0.000 1.014 232 I CA -1.133 60.066 61.300 -0.168 0.000 1.093 232 I CB 1.513 39.320 38.000 -0.322 0.000 1.267 232 I HN 0.609 nan 8.210 nan 0.000 0.431 233 K N 2.321 122.662 120.400 -0.099 0.000 2.542 233 K HA 0.024 4.342 4.320 -0.003 0.000 0.276 233 K C 0.557 177.121 176.600 -0.059 0.000 0.963 233 K CA 0.306 56.556 56.287 -0.063 0.000 0.975 233 K CB 0.548 33.024 32.500 -0.040 0.000 0.901 233 K HN 0.649 nan 8.250 nan 0.000 0.506 234 S N 0.303 115.995 115.700 -0.013 0.000 2.693 234 S HA 0.125 4.593 4.470 -0.003 0.000 0.276 234 S C -0.094 174.526 174.600 0.034 0.000 1.192 234 S CA -0.542 57.679 58.200 0.036 0.000 0.994 234 S CB 0.872 64.107 63.200 0.058 0.000 1.012 234 S HN 0.529 nan 8.310 nan 0.000 0.550 235 D N 0.426 120.858 120.400 0.054 0.000 2.753 235 D HA 0.161 4.799 4.640 -0.003 0.000 0.291 235 D C 0.976 177.297 176.300 0.034 0.000 1.075 235 D CA 0.212 54.233 54.000 0.036 0.000 0.946 235 D CB -0.201 40.620 40.800 0.036 0.000 1.376 235 D HN 0.546 nan 8.370 nan 0.000 0.482 236 K N 0.660 121.087 120.400 0.045 0.000 2.589 236 K HA 0.056 4.374 4.320 -0.003 0.000 0.192 236 K C 0.943 177.568 176.600 0.041 0.000 1.029 236 K CA 0.780 57.091 56.287 0.039 0.000 1.031 236 K CB -0.079 32.446 32.500 0.043 0.000 0.821 236 K HN 0.222 nan 8.250 nan 0.000 0.502 237 G N -0.117 108.707 108.800 0.040 0.000 2.212 237 G HA2 -0.349 3.609 3.960 -0.003 0.000 0.266 237 G HA3 -0.349 3.609 3.960 -0.003 0.000 0.266 237 G C 0.208 175.138 174.900 0.051 0.000 0.978 237 G CA 0.414 45.535 45.100 0.035 0.000 0.632 237 G HN 0.593 nan 8.290 nan 0.000 0.537 238 A N 0.182 123.045 122.820 0.071 0.000 2.287 238 A HA 0.748 5.066 4.320 -0.003 0.000 0.273 238 A C 1.037 178.693 177.584 0.121 0.000 1.091 238 A CA 0.786 52.883 52.037 0.100 0.000 0.817 238 A CB 0.365 19.426 19.000 0.101 0.000 1.069 238 A HN 1.196 nan 8.150 nan 0.000 0.492 239 S N 0.721 116.520 115.700 0.164 0.000 2.626 239 S HA 0.291 4.759 4.470 -0.003 0.000 0.303 239 S C 0.827 175.531 174.600 0.175 0.000 1.256 239 S CA 0.222 58.533 58.200 0.185 0.000 1.069 239 S CB -0.191 63.184 63.200 0.291 0.000 0.807 239 S HN 1.219 nan 8.310 nan 0.000 0.500 240 A N 4.225 127.119 122.820 0.125 0.000 2.492 240 A HA 0.299 4.617 4.320 -0.003 0.000 0.236 240 A C 0.518 178.177 177.584 0.125 0.000 1.078 240 A CA -0.220 51.863 52.037 0.076 0.000 0.773 240 A CB 0.011 19.007 19.000 -0.006 0.000 1.023 240 A HN 0.945 nan 8.150 nan 0.000 0.504 241 H N -0.245 118.880 119.070 0.092 0.000 2.615 241 H HA 0.699 5.253 4.556 -0.002 0.000 0.346 241 H C -1.073 174.329 175.328 0.123 0.000 1.200 241 H CA -1.277 54.831 56.048 0.100 0.000 1.264 241 H CB 0.721 30.530 29.762 0.078 0.000 1.699 241 H HN 0.365 nan 8.280 nan 0.000 0.567 242 I N 1.112 121.815 120.570 0.222 0.000 2.441 242 I HA 0.308 4.476 4.170 -0.003 0.000 0.295 242 I C 0.154 176.393 176.117 0.204 0.000 0.994 242 I CA -0.555 60.852 61.300 0.177 0.000 1.144 242 I CB 0.919 38.975 38.000 0.093 0.000 1.314 242 I HN 0.629 nan 8.210 nan 0.000 0.445 243 C N 3.303 122.773 119.300 0.284 0.000 3.259 243 C HA 0.930 5.388 4.460 -0.003 0.000 0.328 243 C C 0.108 175.296 174.990 0.330 0.000 1.425 243 C CA -0.630 58.573 59.018 0.309 0.000 1.465 243 C CB 1.985 29.947 27.740 0.369 0.000 1.890 243 C HN 0.891 nan 8.230 nan 0.000 0.450 244 A N 0.247 123.271 122.820 0.341 0.000 2.371 244 A HA 0.953 5.271 4.320 -0.003 0.000 0.311 244 A C -1.290 176.596 177.584 0.503 0.000 1.068 244 A CA -0.334 51.871 52.037 0.280 0.000 0.744 244 A CB 0.770 19.916 19.000 0.243 0.000 1.239 244 A HN 1.319 nan 8.150 nan 0.000 0.435 245 W N 1.607 122.996 121.300 0.148 0.000 2.959 245 W HA 0.617 5.277 4.660 0.000 0.000 0.358 245 W C -0.645 175.977 176.519 0.172 0.000 1.228 245 W CA -0.948 56.481 57.345 0.141 0.000 1.183 245 W CB 0.686 30.205 29.460 0.098 0.000 1.467 245 W HN 0.728 nan 8.180 nan 0.000 0.578 246 K N 2.001 122.629 120.400 0.379 0.000 2.524 246 K HA -0.070 4.248 4.320 -0.003 0.000 0.279 246 K C 0.306 177.005 176.600 0.166 0.000 0.993 246 K CA 0.036 56.461 56.287 0.230 0.000 1.030 246 K CB 0.695 33.350 32.500 0.259 0.000 0.891 246 K HN 0.639 nan 8.250 nan 0.000 0.488 247 Q N 2.584 122.387 119.800 0.005 0.000 2.263 247 Q HA -0.095 4.243 4.340 -0.003 0.000 0.289 247 Q C -0.619 175.379 176.000 -0.003 0.000 1.061 247 Q CA 0.949 56.726 55.803 -0.042 0.000 0.927 247 Q CB 0.484 29.192 28.738 -0.050 0.000 1.154 247 Q HN 0.712 nan 8.270 nan 0.000 0.378 248 H N 2.628 121.695 119.070 -0.005 0.000 3.046 248 H HA 0.277 4.831 4.556 -0.004 0.000 0.262 248 H C 1.018 176.369 175.328 0.038 0.000 1.044 248 H CA 0.582 56.675 56.048 0.075 0.000 1.209 248 H CB 1.234 31.114 29.762 0.196 0.000 1.507 248 H HN 0.927 nan 8.280 nan 0.000 0.507 249 G N 0.560 109.414 108.800 0.091 0.000 2.155 249 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.257 249 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.257 249 G C 0.911 175.837 174.900 0.043 0.000 0.983 249 G CA 0.428 45.553 45.100 0.040 0.000 0.676 249 G HN 0.732 nan 8.290 nan 0.000 0.528 250 G N -0.097 108.749 108.800 0.076 0.000 2.494 250 G HA2 0.549 4.507 3.960 -0.003 0.000 0.270 250 G HA3 0.549 4.507 3.960 -0.003 0.000 0.270 250 G C -0.599 174.301 174.900 -0.000 0.000 1.423 250 G CA 0.081 45.210 45.100 0.050 0.000 1.055 250 G HN 0.143 nan 8.290 nan 0.000 0.536 251 P HA 0.011 nan 4.420 nan 0.000 0.227 251 P C 1.255 178.479 177.300 -0.126 0.000 1.161 251 P CA 0.607 63.663 63.100 -0.074 0.000 0.788 251 P CB 0.123 31.787 31.700 -0.061 0.000 0.822 252 N N 0.102 118.775 118.700 -0.045 0.000 2.091 252 N HA -0.200 4.538 4.740 -0.003 0.000 0.193 252 N C 1.244 176.662 175.510 -0.152 0.000 1.021 252 N CA 1.298 54.341 53.050 -0.012 0.000 0.862 252 N CB -0.718 37.902 38.487 0.222 0.000 1.018 252 N HN 0.319 nan 8.380 nan 0.000 0.429 253 Q N -0.432 119.265 119.800 -0.173 0.000 2.212 253 Q HA 0.199 4.537 4.340 -0.003 0.000 0.213 253 Q C -0.601 175.263 176.000 -0.227 0.000 0.874 253 Q CA 0.117 55.782 55.803 -0.231 0.000 0.965 253 Q CB 0.510 29.078 28.738 -0.283 0.000 1.074 253 Q HN 0.247 nan 8.270 nan 0.000 0.473 254 K N 0.666 120.813 120.400 -0.421 0.000 2.206 254 K HA 0.475 4.793 4.320 -0.003 0.000 0.264 254 K C -1.021 175.200 176.600 -0.631 0.000 0.967 254 K CA -0.284 55.810 56.287 -0.322 0.000 0.844 254 K CB 1.139 33.530 32.500 -0.182 0.000 1.099 254 K HN -0.097 nan 8.250 nan 0.000 0.441 255 F N 1.883 121.819 119.950 -0.024 0.000 2.603 255 F HA 0.546 5.070 4.527 -0.006 0.000 0.317 255 F C -0.049 175.751 175.800 -0.001 0.000 1.066 255 F CA -1.007 56.989 58.000 -0.008 0.000 0.941 255 F CB 1.452 40.443 39.000 -0.016 0.000 1.291 255 F HN 0.167 nan 8.300 nan 0.000 0.472 256 I N 3.518 124.219 120.570 0.219 0.000 2.466 256 I HA 0.335 4.503 4.170 -0.003 0.000 0.289 256 I C -1.000 175.211 176.117 0.157 0.000 1.026 256 I CA -0.769 60.611 61.300 0.132 0.000 1.078 256 I CB 1.647 39.698 38.000 0.086 0.000 1.249 256 I HN 0.258 nan 8.210 nan 0.000 0.429 257 I N 5.240 125.867 120.570 0.096 0.000 2.395 257 I HA 0.282 4.450 4.170 -0.003 0.000 0.289 257 I C 0.148 176.352 176.117 0.146 0.000 1.023 257 I CA -0.012 61.344 61.300 0.093 0.000 1.350 257 I CB 1.079 38.998 38.000 -0.136 0.000 1.409 257 I HN 0.691 nan 8.210 nan 0.000 0.507 258 E N 4.300 124.673 120.200 0.288 0.000 2.241 258 E HA 0.356 4.704 4.350 -0.003 0.000 0.263 258 E C -0.966 175.893 176.600 0.431 0.000 0.882 258 E CA -0.442 56.131 56.400 0.289 0.000 0.769 258 E CB 1.480 31.319 29.700 0.232 0.000 1.185 258 E HN 0.581 nan 8.360 nan 0.000 0.415 259 S N 2.622 118.513 115.700 0.318 0.000 2.573 259 S HA -0.032 4.436 4.470 -0.003 0.000 0.277 259 S C 0.356 175.180 174.600 0.375 0.000 1.346 259 S CA -0.242 58.157 58.200 0.333 0.000 1.034 259 S CB 0.874 64.204 63.200 0.216 0.000 0.879 259 S HN 0.641 nan 8.310 nan 0.000 0.528 260 E N 0.000 120.392 120.200 0.321 0.000 2.725 260 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 260 E CA 0.000 56.567 56.400 0.279 0.000 0.976 260 E CB 0.000 29.803 29.700 0.171 0.000 0.812 260 E HN 0.000 nan 8.360 nan 0.000 0.440