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 1evt_1_D DATA FIRST_RESID 147 DATA SEQUENCE NRMPVAPYWT SPEKMEKKLH AVPAAKTVKF KcPSSGTPNP TLRWLKNGKE DATA SEQUENCE FKPDHRIGGY KVRYATWSII MDSVVPSDKG NYTcIVENEY GSINHTYQLD DATA SEQUENCE VVERSPHRPI LQAGLPANKT VALGSNVEFM cKVYSDPQPH IQWLKHIXXX DATA SEQUENCE XXXXXXXXXP YVQILKTAXX XXXXXXXEVL HLRNVSFEDA GEYTcLAGNS DATA SEQUENCE IGLSHHSAWL TVL 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 147 N HA 0.000 nan 4.740 nan 0.000 0.220 147 N C 0.000 175.509 175.510 -0.001 0.000 1.280 147 N CA 0.000 53.056 53.050 0.011 0.000 0.885 147 N CB 0.000 38.496 38.487 0.015 0.000 1.341 148 R N 0.991 121.485 120.500 -0.011 0.000 2.856 148 R HA 0.703 5.043 4.340 -0.001 0.000 0.258 148 R C -0.082 176.182 176.300 -0.060 0.000 1.066 148 R CA -0.476 55.610 56.100 -0.024 0.000 1.045 148 R CB -0.028 30.264 30.300 -0.013 0.000 1.178 148 R HN 0.140 nan 8.270 nan 0.000 0.499 149 M N 2.249 121.810 119.600 -0.065 0.000 2.408 149 M HA 0.156 4.636 4.480 -0.001 0.000 0.363 149 M C -2.099 174.101 176.300 -0.168 0.000 1.636 149 M CA -1.809 53.430 55.300 -0.101 0.000 1.029 149 M CB 0.209 32.762 32.600 -0.077 0.000 2.068 149 M HN 0.474 nan 8.290 nan 0.000 0.466 150 P HA 0.104 nan 4.420 nan 0.000 0.265 150 P C -1.338 175.763 177.300 -0.333 0.000 1.187 150 P CA -0.044 62.733 63.100 -0.537 0.000 0.766 150 P CB 0.465 31.544 31.700 -1.034 0.000 0.820 151 V N 2.105 121.864 119.914 -0.259 0.000 2.624 151 V HA 0.440 4.560 4.120 -0.001 0.000 0.294 151 V C 0.056 176.143 176.094 -0.012 0.000 1.077 151 V CA -0.988 61.249 62.300 -0.104 0.000 0.905 151 V CB 1.587 33.390 31.823 -0.033 0.000 1.025 151 V HN 0.706 nan 8.190 nan 0.000 0.440 152 A N 7.678 130.504 122.820 0.010 0.000 2.520 152 A HA 0.561 4.880 4.320 -0.001 0.000 0.235 152 A C -2.017 175.608 177.584 0.068 0.000 1.065 152 A CA -0.687 51.382 52.037 0.052 0.000 0.764 152 A CB -0.117 18.898 19.000 0.024 0.000 1.002 152 A HN 0.599 nan 8.150 nan 0.000 0.502 153 P HA 0.240 nan 4.420 nan 0.000 0.268 153 P C -1.266 175.926 177.300 -0.180 0.000 1.204 153 P CA 0.764 63.795 63.100 -0.114 0.000 0.768 153 P CB 0.170 31.754 31.700 -0.193 0.000 0.842 154 Y N -0.582 119.481 120.300 -0.394 0.000 2.588 154 Y HA 0.582 5.131 4.550 -0.001 0.000 0.343 154 Y C -0.894 174.788 175.900 -0.363 0.000 1.065 154 Y CA -1.993 55.828 58.100 -0.465 0.000 1.038 154 Y CB 0.467 38.771 38.460 -0.259 0.000 1.297 154 Y HN 0.309 nan 8.280 nan 0.000 0.467 155 W N 1.543 122.774 121.300 -0.116 0.000 2.210 155 W HA 0.363 5.022 4.660 -0.001 0.000 0.330 155 W C 0.365 176.781 176.519 -0.172 0.000 1.334 155 W CA -0.193 57.030 57.345 -0.203 0.000 1.227 155 W CB 1.139 30.526 29.460 -0.122 0.000 1.178 155 W HN 0.684 nan 8.180 nan 0.000 0.560 156 T N 0.758 115.335 114.554 0.037 0.000 3.054 156 T HA -0.008 4.342 4.350 -0.001 0.000 0.255 156 T C 0.621 175.344 174.700 0.038 0.000 1.035 156 T CA 0.251 62.345 62.100 -0.010 0.000 0.941 156 T CB 0.188 68.977 68.868 -0.133 0.000 1.026 156 T HN 0.357 nan 8.240 nan 0.000 0.533 157 S N 0.784 116.504 115.700 0.035 0.000 2.646 157 S HA 0.270 4.739 4.470 -0.001 0.000 0.217 157 S C -2.336 172.231 174.600 -0.055 0.000 0.836 157 S CA -0.713 57.490 58.200 0.006 0.000 1.094 157 S CB 0.134 63.337 63.200 0.006 0.000 1.557 157 S HN -0.042 nan 8.310 nan 0.000 0.449 158 P HA -0.202 nan 4.420 nan 0.000 0.219 158 P C 1.740 178.950 177.300 -0.152 0.000 1.153 158 P CA 2.451 65.457 63.100 -0.157 0.000 0.865 158 P CB 0.082 31.787 31.700 0.009 0.000 0.788 159 E N 0.189 120.352 120.200 -0.062 0.000 2.026 159 E HA -0.333 4.017 4.350 -0.001 0.000 0.206 159 E C 2.267 178.843 176.600 -0.040 0.000 1.028 159 E CA 2.858 59.235 56.400 -0.038 0.000 0.845 159 E CB -1.996 27.699 29.700 -0.008 0.000 0.772 159 E HN 0.354 nan 8.360 nan 0.000 0.462 160 K N 0.180 120.567 120.400 -0.022 0.000 2.189 160 K HA -0.142 4.178 4.320 -0.001 0.000 0.207 160 K C 2.294 178.920 176.600 0.043 0.000 1.046 160 K CA 2.296 58.595 56.287 0.020 0.000 0.928 160 K CB -0.957 31.564 32.500 0.036 0.000 0.720 160 K HN 0.612 nan 8.250 nan 0.000 0.458 161 M N 0.011 119.561 119.600 -0.083 0.000 2.557 161 M HA 0.000 4.480 4.480 -0.001 0.000 0.259 161 M C 2.650 178.909 176.300 -0.068 0.000 1.086 161 M CA 1.260 56.466 55.300 -0.157 0.000 1.096 161 M CB -0.208 31.942 32.600 -0.749 0.000 1.424 161 M HN 0.648 nan 8.290 nan 0.000 0.488 162 E N 1.833 122.008 120.200 -0.041 0.000 2.118 162 E HA -0.179 4.170 4.350 -0.001 0.000 0.195 162 E C 1.386 178.015 176.600 0.048 0.000 0.992 162 E CA 1.270 57.667 56.400 -0.006 0.000 0.804 162 E CB -0.507 29.188 29.700 -0.008 0.000 0.741 162 E HN 0.555 nan 8.360 nan 0.000 0.458 163 K N 0.807 121.261 120.400 0.090 0.000 2.165 163 K HA 0.244 4.563 4.320 -0.001 0.000 0.270 163 K C 1.472 178.205 176.600 0.222 0.000 1.091 163 K CA 0.619 56.963 56.287 0.094 0.000 1.019 163 K CB 0.420 32.947 32.500 0.044 0.000 1.101 163 K HN 0.278 nan 8.250 nan 0.000 0.397 164 K N 3.999 124.480 120.400 0.135 0.000 2.044 164 K HA -0.043 4.276 4.320 -0.001 0.000 0.204 164 K C 0.680 177.433 176.600 0.254 0.000 1.049 164 K CA 0.839 57.200 56.287 0.124 0.000 0.945 164 K CB -0.292 32.195 32.500 -0.022 0.000 0.724 164 K HN 0.556 nan 8.250 nan 0.000 0.440 165 L N 2.158 123.477 121.223 0.160 0.000 2.276 165 L HA 0.412 4.751 4.340 -0.001 0.000 0.286 165 L C -1.265 175.701 176.870 0.161 0.000 1.061 165 L CA -0.728 54.220 54.840 0.179 0.000 0.807 165 L CB 0.838 42.949 42.059 0.087 0.000 1.177 165 L HN 0.427 nan 8.230 nan 0.000 0.429 166 H N 4.645 123.827 119.070 0.188 0.000 2.673 166 H HA 0.667 5.222 4.556 -0.001 0.000 0.293 166 H C -0.296 175.095 175.328 0.105 0.000 1.065 166 H CA -0.056 56.094 56.048 0.170 0.000 1.236 166 H CB 1.166 31.098 29.762 0.283 0.000 1.389 166 H HN 0.779 nan 8.280 nan 0.000 0.481 167 A N 3.711 126.596 122.820 0.109 0.000 2.274 167 A HA 0.620 4.939 4.320 -0.001 0.000 0.309 167 A C -0.594 177.019 177.584 0.049 0.000 1.226 167 A CA -0.530 51.553 52.037 0.076 0.000 0.853 167 A CB 0.603 19.630 19.000 0.044 0.000 1.146 167 A HN 0.524 nan 8.150 nan 0.000 0.518 168 V N 4.680 124.618 119.914 0.041 0.000 2.876 168 V HA 0.575 4.695 4.120 -0.001 0.000 0.312 168 V C -2.358 173.740 176.094 0.007 0.000 1.085 168 V CA -1.747 60.560 62.300 0.012 0.000 0.945 168 V CB 2.926 34.743 31.823 -0.010 0.000 1.017 168 V HN 0.867 nan 8.190 nan 0.000 0.428 169 P HA 0.281 nan 4.420 nan 0.000 0.279 169 P C -0.527 176.771 177.300 -0.003 0.000 1.239 169 P CA -0.094 63.006 63.100 0.001 0.000 0.789 169 P CB 1.130 32.826 31.700 -0.006 0.000 0.933 170 A N 3.136 125.959 122.820 0.006 0.000 2.609 170 A HA 0.295 4.615 4.320 -0.001 0.000 0.232 170 A C 1.417 179.000 177.584 -0.002 0.000 1.041 170 A CA 1.096 53.137 52.037 0.006 0.000 0.753 170 A CB -1.273 17.737 19.000 0.017 0.000 0.966 170 A HN 0.928 nan 8.150 nan 0.000 0.510 171 A N -0.501 122.315 122.820 -0.007 0.000 3.708 171 A HA 0.120 4.440 4.320 -0.001 0.000 0.244 171 A C 1.085 178.653 177.584 -0.027 0.000 0.973 171 A CA 1.976 54.005 52.037 -0.013 0.000 1.599 171 A CB -2.674 16.323 19.000 -0.006 0.000 0.936 171 A HN 2.498 nan 8.150 nan 0.000 0.804 172 K N 0.582 120.960 120.400 -0.036 0.000 2.168 172 K HA 0.593 4.913 4.320 -0.001 0.000 0.258 172 K C 0.190 176.742 176.600 -0.080 0.000 1.010 172 K CA 0.746 57.002 56.287 -0.053 0.000 0.929 172 K CB -0.026 32.443 32.500 -0.052 0.000 0.998 172 K HN 0.862 nan 8.250 nan 0.000 0.479 173 T N 1.730 116.228 114.554 -0.093 0.000 2.832 173 T HA 0.413 4.763 4.350 -0.001 0.000 0.296 173 T C -0.402 174.181 174.700 -0.194 0.000 0.968 173 T CA -0.314 61.708 62.100 -0.129 0.000 1.107 173 T CB 0.697 69.498 68.868 -0.112 0.000 0.916 173 T HN 0.377 nan 8.240 nan 0.000 0.517 174 V N 3.415 123.155 119.914 -0.290 0.000 2.459 174 V HA 0.781 4.901 4.120 -0.001 0.000 0.295 174 V C 0.325 176.039 176.094 -0.634 0.000 1.029 174 V CA -0.786 61.229 62.300 -0.475 0.000 0.874 174 V CB 1.347 32.812 31.823 -0.597 0.000 0.985 174 V HN 0.977 nan 8.190 nan 0.000 0.438 175 K N 3.942 123.934 120.400 -0.679 0.000 2.324 175 K HA 0.861 5.181 4.320 -0.001 0.000 0.253 175 K C -1.416 174.684 176.600 -0.832 0.000 0.932 175 K CA -0.448 55.459 56.287 -0.633 0.000 0.799 175 K CB 1.677 33.983 32.500 -0.323 0.000 1.154 175 K HN 0.423 nan 8.250 nan 0.000 0.425 176 F N 0.804 120.459 119.950 -0.493 0.000 2.520 176 F HA 0.748 5.275 4.527 -0.000 0.000 0.322 176 F C 0.665 176.394 175.800 -0.119 0.000 1.103 176 F CA -1.097 56.573 58.000 -0.550 0.000 0.926 176 F CB 2.280 40.854 39.000 -0.709 0.000 1.154 176 F HN 0.718 nan 8.300 nan 0.000 0.453 177 K N 0.246 120.765 120.400 0.199 0.000 2.375 177 K HA 0.820 5.139 4.320 -0.001 0.000 0.249 177 K C -1.195 175.628 176.600 0.371 0.000 0.942 177 K CA -0.617 55.864 56.287 0.323 0.000 0.806 177 K CB 1.357 33.974 32.500 0.197 0.000 1.227 177 K HN 0.836 nan 8.250 nan 0.000 0.430 178 c N 3.572 122.386 118.600 0.357 0.000 3.517 178 c HA 0.355 4.925 4.570 -0.001 0.000 0.202 178 c C -2.602 171.592 174.090 0.173 0.000 1.370 178 c CA -1.359 55.067 56.329 0.161 0.000 1.308 178 c CB 0.180 42.803 42.510 0.190 0.000 1.840 178 c HN 0.792 nan 8.230 nan 0.000 0.525 179 P HA 0.156 nan 4.420 nan 0.000 0.262 179 P C -0.022 177.050 177.300 -0.379 0.000 1.182 179 P CA 1.329 64.376 63.100 -0.088 0.000 0.761 179 P CB 0.616 32.323 31.700 0.011 0.000 0.795 180 S N 1.094 116.087 115.700 -1.178 0.000 2.671 180 S HA 0.760 5.229 4.470 -0.001 0.000 0.277 180 S C -0.866 173.032 174.600 -1.170 0.000 1.165 180 S CA -0.625 56.910 58.200 -1.107 0.000 0.822 180 S CB 2.004 64.525 63.200 -1.132 0.000 1.150 180 S HN 0.409 nan 8.310 nan 0.000 0.479 181 S N -1.069 114.021 115.700 -1.016 0.000 2.656 181 S HA 0.916 5.385 4.470 -0.001 0.000 0.273 181 S C -1.085 173.216 174.600 -0.498 0.000 1.168 181 S CA 0.172 57.965 58.200 -0.680 0.000 0.817 181 S CB 1.468 64.264 63.200 -0.672 0.000 1.146 181 S HN 1.850 nan 8.310 nan 0.000 0.475 182 G N 0.680 109.434 108.800 -0.076 0.000 2.352 182 G HA2 0.411 4.371 3.960 -0.001 0.000 0.303 182 G HA3 0.411 4.371 3.960 -0.001 0.000 0.303 182 G C -0.847 174.101 174.900 0.080 0.000 1.593 182 G CA 0.141 45.294 45.100 0.087 0.000 0.963 182 G HN 1.250 nan 8.290 nan 0.000 0.685 183 T N 0.434 115.022 114.554 0.056 0.000 2.886 183 T HA 0.832 5.182 4.350 -0.001 0.000 0.292 183 T C -2.732 171.955 174.700 -0.022 0.000 1.012 183 T CA -1.653 60.463 62.100 0.027 0.000 0.982 183 T CB 2.869 71.740 68.868 0.006 0.000 1.018 183 T HN 0.507 nan 8.240 nan 0.000 0.451 184 P HA 0.072 nan 4.420 nan 0.000 0.270 184 P C -0.097 177.262 177.300 0.098 0.000 1.223 184 P CA -0.433 62.709 63.100 0.071 0.000 0.785 184 P CB 0.480 32.237 31.700 0.095 0.000 0.923 185 N N 2.480 121.244 118.700 0.107 0.000 2.294 185 N HA -0.001 4.738 4.740 -0.001 0.000 0.263 185 N C -1.751 173.869 175.510 0.183 0.000 1.281 185 N CA -0.360 52.783 53.050 0.155 0.000 0.846 185 N CB -0.062 38.519 38.487 0.157 0.000 1.061 185 N HN 0.321 nan 8.380 nan 0.000 0.478 186 P HA 0.100 nan 4.420 nan 0.000 0.274 186 P C -0.354 177.153 177.300 0.345 0.000 1.237 186 P CA -0.253 62.998 63.100 0.251 0.000 0.793 186 P CB 0.752 32.554 31.700 0.169 0.000 0.977 187 T N 1.340 116.045 114.554 0.251 0.000 2.922 187 T HA 0.427 4.777 4.350 -0.001 0.000 0.285 187 T C -0.191 174.687 174.700 0.296 0.000 1.005 187 T CA -0.360 61.876 62.100 0.226 0.000 1.061 187 T CB 0.207 69.162 68.868 0.145 0.000 1.007 187 T HN 0.264 nan 8.240 nan 0.000 0.502 188 L N 2.478 123.873 121.223 0.285 0.000 2.349 188 L HA 0.802 5.141 4.340 -0.001 0.000 0.278 188 L C -0.059 176.944 176.870 0.221 0.000 0.996 188 L CA -0.619 54.376 54.840 0.258 0.000 0.825 188 L CB 0.846 43.054 42.059 0.250 0.000 1.243 188 L HN 0.793 nan 8.230 nan 0.000 0.412 189 R N 3.427 123.978 120.500 0.086 0.000 2.837 189 R HA 0.733 5.073 4.340 -0.001 0.000 0.271 189 R C -2.308 174.010 176.300 0.031 0.000 0.993 189 R CA -0.486 55.708 56.100 0.156 0.000 0.931 189 R CB 1.536 31.918 30.300 0.136 0.000 1.206 189 R HN 0.678 nan 8.270 nan 0.000 0.474 190 W N 0.804 122.207 121.300 0.171 0.000 2.915 190 W HA 0.747 5.407 4.660 -0.000 0.000 0.337 190 W C -0.585 176.027 176.519 0.155 0.000 1.102 190 W CA -0.515 56.926 57.345 0.161 0.000 1.224 190 W CB 2.140 31.692 29.460 0.153 0.000 1.416 190 W HN 0.503 nan 8.180 nan 0.000 0.503 191 L N 2.382 123.817 121.223 0.354 0.000 2.323 191 L HA 0.644 4.984 4.340 -0.001 0.000 0.265 191 L C -0.483 176.344 176.870 -0.072 0.000 1.012 191 L CA -1.405 53.529 54.840 0.156 0.000 0.820 191 L CB 2.187 44.290 42.059 0.074 0.000 1.334 191 L HN 0.291 nan 8.230 nan 0.000 0.427 192 K N 1.996 122.252 120.400 -0.239 0.000 2.502 192 K HA 0.295 4.614 4.320 -0.001 0.000 0.254 192 K C -0.646 175.758 176.600 -0.328 0.000 0.947 192 K CA -0.475 55.431 56.287 -0.634 0.000 0.834 192 K CB 0.714 32.627 32.500 -0.977 0.000 1.112 192 K HN 0.636 nan 8.250 nan 0.000 0.427 193 N N 3.386 121.900 118.700 -0.310 0.000 2.714 193 N HA -0.239 4.501 4.740 -0.001 0.000 0.252 193 N C 0.611 176.070 175.510 -0.086 0.000 1.014 193 N CA 1.518 54.469 53.050 -0.165 0.000 0.735 193 N CB -1.319 37.084 38.487 -0.141 0.000 0.924 193 N HN 1.117 nan 8.380 nan 0.000 0.540 194 G N -2.545 106.213 108.800 -0.069 0.000 2.417 194 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.233 194 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.233 194 G C 0.351 175.257 174.900 0.010 0.000 1.103 194 G CA 1.617 46.703 45.100 -0.023 0.000 0.647 194 G HN 1.025 nan 8.290 nan 0.000 0.512 195 K N 0.754 121.167 120.400 0.022 0.000 2.098 195 K HA 0.863 5.182 4.320 -0.001 0.000 0.244 195 K C 0.505 177.172 176.600 0.112 0.000 1.014 195 K CA 1.271 57.603 56.287 0.075 0.000 0.917 195 K CB -0.423 32.138 32.500 0.102 0.000 1.072 195 K HN 1.943 nan 8.250 nan 0.000 0.477 196 E N 0.037 120.325 120.200 0.147 0.000 2.398 196 E HA 0.474 4.824 4.350 -0.001 0.000 0.263 196 E C -0.688 176.028 176.600 0.193 0.000 1.046 196 E CA -0.195 56.304 56.400 0.165 0.000 0.908 196 E CB 0.154 29.939 29.700 0.142 0.000 0.963 196 E HN 0.698 nan 8.360 nan 0.000 0.431 197 F N 1.208 121.127 119.950 -0.051 0.000 2.359 197 F HA 0.558 5.084 4.527 -0.001 0.000 0.369 197 F C 0.592 176.269 175.800 -0.205 0.000 1.084 197 F CA -0.667 57.215 58.000 -0.197 0.000 1.096 197 F CB 0.427 39.425 39.000 -0.003 0.000 1.335 197 F HN 0.667 nan 8.300 nan 0.000 0.457 198 K N 6.182 125.967 120.400 -1.025 0.000 2.118 198 K HA 0.407 4.727 4.320 -0.001 0.000 0.267 198 K C -2.283 173.999 176.600 -0.530 0.000 0.991 198 K CA -1.660 54.309 56.287 -0.530 0.000 0.916 198 K CB -0.077 32.314 32.500 -0.181 0.000 1.041 198 K HN 0.449 nan 8.250 nan 0.000 0.455 199 P HA -0.216 nan 4.420 nan 0.000 0.222 199 P C -0.213 176.943 177.300 -0.240 0.000 1.142 199 P CA 1.140 63.842 63.100 -0.664 0.000 0.788 199 P CB 0.236 31.471 31.700 -0.773 0.000 0.767 200 D N -1.453 118.912 120.400 -0.058 0.000 2.355 200 D HA -0.079 4.560 4.640 -0.001 0.000 0.218 200 D C 1.237 177.622 176.300 0.142 0.000 1.004 200 D CA 0.452 54.477 54.000 0.042 0.000 0.880 200 D CB -0.693 40.138 40.800 0.052 0.000 0.911 200 D HN 0.311 nan 8.370 nan 0.000 0.528 201 H N 1.156 120.211 119.070 -0.026 0.000 2.561 201 H HA 0.059 4.614 4.556 -0.001 0.000 0.278 201 H C 0.612 176.050 175.328 0.183 0.000 1.014 201 H CA 0.654 56.769 56.048 0.112 0.000 1.211 201 H CB 0.097 30.005 29.762 0.242 0.000 1.365 201 H HN 0.286 nan 8.280 nan 0.000 0.594 202 R N -0.872 119.770 120.500 0.236 0.000 2.680 202 R HA 0.372 4.711 4.340 -0.001 0.000 0.269 202 R C -1.316 175.053 176.300 0.115 0.000 1.026 202 R CA -0.833 55.395 56.100 0.214 0.000 0.889 202 R CB 1.049 31.549 30.300 0.334 0.000 1.241 202 R HN -0.095 nan 8.270 nan 0.000 0.463 203 I N 1.882 122.507 120.570 0.092 0.000 2.588 203 I HA 0.253 4.423 4.170 -0.001 0.000 0.283 203 I C 1.228 177.373 176.117 0.048 0.000 1.119 203 I CA 1.286 62.617 61.300 0.052 0.000 1.419 203 I CB 1.032 39.058 38.000 0.042 0.000 1.394 203 I HN 1.122 nan 8.210 nan 0.000 0.562 204 G N 3.496 112.308 108.800 0.019 0.000 2.317 204 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.227 204 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.227 204 G C 0.746 175.641 174.900 -0.009 0.000 1.042 204 G CA -0.083 45.022 45.100 0.008 0.000 0.623 204 G HN 1.590 nan 8.290 nan 0.000 0.509 205 G N -0.501 108.299 108.800 -0.000 0.000 2.512 205 G HA2 0.376 4.336 3.960 -0.001 0.000 0.254 205 G HA3 0.376 4.336 3.960 -0.001 0.000 0.254 205 G C 0.010 174.918 174.900 0.013 0.000 1.199 205 G CA 1.456 46.507 45.100 -0.081 0.000 0.941 205 G HN 2.590 nan 8.290 nan 0.000 0.569 206 Y N -3.165 117.059 120.300 -0.127 0.000 2.554 206 Y HA 0.752 5.301 4.550 -0.001 0.000 0.338 206 Y C -0.481 175.338 175.900 -0.135 0.000 1.247 206 Y CA 0.081 58.102 58.100 -0.133 0.000 1.255 206 Y CB -0.099 38.279 38.460 -0.136 0.000 1.346 206 Y HN 1.723 nan 8.280 nan 0.000 0.481 207 K N 1.258 121.731 120.400 0.121 0.000 2.123 207 K HA 0.942 5.262 4.320 -0.001 0.000 0.248 207 K C -1.530 175.106 176.600 0.060 0.000 0.969 207 K CA -0.406 55.909 56.287 0.047 0.000 0.882 207 K CB 1.955 34.445 32.500 -0.016 0.000 1.080 207 K HN 1.014 nan 8.250 nan 0.000 0.441 208 V N 1.615 121.513 119.914 -0.026 0.000 2.419 208 V HA 0.592 4.712 4.120 -0.001 0.000 0.287 208 V C 0.309 176.185 176.094 -0.364 0.000 1.017 208 V CA -0.884 61.282 62.300 -0.223 0.000 0.844 208 V CB 1.037 32.668 31.823 -0.321 0.000 1.011 208 V HN 1.056 nan 8.190 nan 0.000 0.429 209 R N 3.047 123.410 120.500 -0.228 0.000 2.325 209 R HA 0.341 4.680 4.340 -0.001 0.000 0.323 209 R C 0.332 176.487 176.300 -0.241 0.000 1.177 209 R CA -0.162 55.852 56.100 -0.145 0.000 1.018 209 R CB -0.943 29.318 30.300 -0.064 0.000 1.070 209 R HN 0.798 nan 8.270 nan 0.000 0.495 210 Y N 1.313 121.534 120.300 -0.131 0.000 2.384 210 Y HA -0.178 4.371 4.550 -0.001 0.000 0.289 210 Y C 2.635 178.229 175.900 -0.510 0.000 1.152 210 Y CA 1.952 59.858 58.100 -0.323 0.000 1.258 210 Y CB -0.185 38.120 38.460 -0.258 0.000 0.979 210 Y HN 0.711 nan 8.280 nan 0.000 0.549 211 A N -0.781 121.951 122.820 -0.148 0.000 1.968 211 A HA -0.078 4.242 4.320 -0.001 0.000 0.217 211 A C 1.829 179.357 177.584 -0.094 0.000 1.169 211 A CA 1.749 53.711 52.037 -0.126 0.000 0.638 211 A CB -0.663 18.329 19.000 -0.014 0.000 0.812 211 A HN 0.327 nan 8.150 nan 0.000 0.446 212 T N -2.554 111.965 114.554 -0.059 0.000 3.214 212 T HA 0.197 4.547 4.350 -0.001 0.000 0.264 212 T C -0.404 174.433 174.700 0.229 0.000 1.012 212 T CA -0.410 61.757 62.100 0.110 0.000 0.901 212 T CB -0.678 68.237 68.868 0.078 0.000 1.070 212 T HN 0.583 nan 8.240 nan 0.000 0.561 213 W N 2.866 124.229 121.300 0.106 0.000 7.062 213 W HA -0.245 4.415 4.660 -0.001 0.000 0.409 213 W C 0.514 177.171 176.519 0.229 0.000 1.561 213 W CA 0.369 57.805 57.345 0.153 0.000 1.149 213 W CB -2.484 27.063 29.460 0.146 0.000 2.750 213 W HN 0.449 nan 8.180 nan 0.000 1.626 214 S N -0.917 114.934 115.700 0.253 0.000 2.627 214 S HA 0.852 5.321 4.470 -0.001 0.000 0.283 214 S C -0.764 173.840 174.600 0.007 0.000 1.127 214 S CA -1.272 57.059 58.200 0.217 0.000 0.863 214 S CB 3.033 66.281 63.200 0.081 0.000 1.121 214 S HN 0.408 nan 8.310 nan 0.000 0.479 215 I N 0.997 121.412 120.570 -0.257 0.000 2.509 215 I HA 0.626 4.796 4.170 -0.001 0.000 0.293 215 I C -1.750 174.111 176.117 -0.427 0.000 1.020 215 I CA -1.506 59.484 61.300 -0.517 0.000 1.088 215 I CB 1.156 38.419 38.000 -1.228 0.000 1.267 215 I HN 0.739 nan 8.210 nan 0.000 0.430 216 I N 7.933 128.340 120.570 -0.272 0.000 2.418 216 I HA 0.377 4.547 4.170 -0.001 0.000 0.287 216 I C -0.783 175.234 176.117 -0.167 0.000 1.008 216 I CA -0.563 60.593 61.300 -0.240 0.000 1.104 216 I CB 1.854 39.761 38.000 -0.154 0.000 1.264 216 I HN 0.505 nan 8.210 nan 0.000 0.438 217 M N 5.142 124.601 119.600 -0.234 0.000 2.078 217 M HA 0.343 4.823 4.480 -0.001 0.000 0.320 217 M C -1.052 175.173 176.300 -0.126 0.000 0.969 217 M CA -0.695 54.526 55.300 -0.132 0.000 0.929 217 M CB 1.399 33.902 32.600 -0.162 0.000 1.504 217 M HN 0.387 nan 8.290 nan 0.000 0.419 218 D N 1.556 121.915 120.400 -0.068 0.000 2.344 218 D HA 0.097 4.736 4.640 -0.001 0.000 0.244 218 D C 0.313 176.587 176.300 -0.043 0.000 1.134 218 D CA 0.609 54.572 54.000 -0.062 0.000 0.930 218 D CB 0.864 41.638 40.800 -0.043 0.000 1.175 218 D HN 0.692 nan 8.370 nan 0.000 0.437 219 S N 0.242 115.917 115.700 -0.041 0.000 3.339 219 S HA -0.137 4.333 4.470 -0.001 0.000 0.320 219 S C -0.090 174.501 174.600 -0.015 0.000 0.870 219 S CA 0.013 58.199 58.200 -0.024 0.000 1.365 219 S CB -1.299 61.895 63.200 -0.009 0.000 1.157 219 S HN 0.488 nan 8.310 nan 0.000 0.516 220 V N 3.225 123.120 119.914 -0.031 0.000 2.732 220 V HA 0.910 5.030 4.120 -0.001 0.000 0.297 220 V C 0.608 176.706 176.094 0.007 0.000 1.060 220 V CA 0.005 62.294 62.300 -0.018 0.000 1.038 220 V CB 1.476 33.267 31.823 -0.053 0.000 1.003 220 V HN 1.358 nan 8.190 nan 0.000 0.481 221 V N -0.520 119.412 119.914 0.030 0.000 3.159 221 V HA 0.583 4.702 4.120 -0.001 0.000 0.308 221 V C -2.117 174.007 176.094 0.050 0.000 1.190 221 V CA -2.004 60.318 62.300 0.036 0.000 1.037 221 V CB 1.202 33.048 31.823 0.039 0.000 1.060 221 V HN 0.530 nan 8.190 nan 0.000 0.437 222 P HA -0.263 nan 4.420 nan 0.000 0.220 222 P C 1.950 179.287 177.300 0.063 0.000 1.155 222 P CA 2.831 65.963 63.100 0.052 0.000 0.880 222 P CB 0.023 31.748 31.700 0.042 0.000 0.790 223 S N -1.634 114.104 115.700 0.065 0.000 2.440 223 S HA -0.198 4.271 4.470 -0.001 0.000 0.238 223 S C 1.664 176.326 174.600 0.104 0.000 1.010 223 S CA 1.525 59.770 58.200 0.075 0.000 0.972 223 S CB -1.113 62.132 63.200 0.076 0.000 0.774 223 S HN 0.118 nan 8.310 nan 0.000 0.501 224 D N 1.776 122.247 120.400 0.118 0.000 2.277 224 D HA 0.133 4.773 4.640 -0.001 0.000 0.208 224 D C 1.174 177.596 176.300 0.204 0.000 0.962 224 D CA 1.059 55.161 54.000 0.171 0.000 0.865 224 D CB -0.467 40.412 40.800 0.132 0.000 0.939 224 D HN 0.734 nan 8.370 nan 0.000 0.510 225 K N 0.988 121.473 120.400 0.142 0.000 2.561 225 K HA 0.420 4.740 4.320 -0.001 0.000 0.280 225 K C 0.742 177.426 176.600 0.140 0.000 0.975 225 K CA 0.706 57.082 56.287 0.149 0.000 1.024 225 K CB -0.095 32.461 32.500 0.093 0.000 0.883 225 K HN 0.315 nan 8.250 nan 0.000 0.496 226 G N 0.677 109.579 108.800 0.171 0.000 2.359 226 G HA2 0.200 4.159 3.960 -0.001 0.000 0.293 226 G HA3 0.200 4.159 3.960 -0.001 0.000 0.293 226 G C -1.617 173.306 174.900 0.038 0.000 1.300 226 G CA -0.712 44.404 45.100 0.026 0.000 0.888 226 G HN 0.780 nan 8.290 nan 0.000 0.541 227 N N -0.078 118.539 118.700 -0.138 0.000 2.472 227 N HA 0.526 5.265 4.740 -0.001 0.000 0.277 227 N C -1.401 173.929 175.510 -0.300 0.000 1.081 227 N CA 0.165 53.153 53.050 -0.103 0.000 0.973 227 N CB 1.199 39.621 38.487 -0.107 0.000 1.105 227 N HN 0.388 nan 8.380 nan 0.000 0.470 228 Y N 0.139 120.373 120.300 -0.110 0.000 2.341 228 Y HA 0.310 4.860 4.550 -0.000 0.000 0.338 228 Y C 0.337 176.306 175.900 0.115 0.000 0.965 228 Y CA -0.539 57.547 58.100 -0.023 0.000 1.108 228 Y CB 1.799 40.207 38.460 -0.087 0.000 1.180 228 Y HN 0.251 nan 8.280 nan 0.000 0.458 229 T N 3.391 118.104 114.554 0.265 0.000 2.807 229 T HA 0.436 4.785 4.350 -0.001 0.000 0.279 229 T C -0.512 174.156 174.700 -0.053 0.000 0.993 229 T CA -0.685 61.474 62.100 0.098 0.000 0.970 229 T CB 0.198 69.063 68.868 -0.006 0.000 0.950 229 T HN 0.783 nan 8.240 nan 0.000 0.441 230 c N 3.113 121.426 118.600 -0.479 0.000 2.370 230 c HA 0.875 5.444 4.570 -0.001 0.000 0.354 230 c C -0.166 173.716 174.090 -0.347 0.000 1.218 230 c CA -1.020 54.683 56.329 -1.043 0.000 2.154 230 c CB -0.903 40.754 42.510 -1.422 0.000 2.391 230 c HN 0.871 nan 8.230 nan 0.000 0.540 231 I N 2.786 123.196 120.570 -0.265 0.000 2.468 231 I HA 0.394 4.563 4.170 -0.001 0.000 0.285 231 I C -0.684 175.427 176.117 -0.010 0.000 1.039 231 I CA -0.333 60.925 61.300 -0.069 0.000 1.074 231 I CB 1.856 39.839 38.000 -0.028 0.000 1.228 231 I HN 0.575 nan 8.210 nan 0.000 0.436 232 V N 6.393 126.315 119.914 0.013 0.000 2.435 232 V HA 0.577 4.697 4.120 -0.001 0.000 0.290 232 V C -0.263 175.827 176.094 -0.007 0.000 1.030 232 V CA -0.361 61.966 62.300 0.045 0.000 0.881 232 V CB 1.564 33.365 31.823 -0.036 0.000 0.983 232 V HN 0.881 nan 8.190 nan 0.000 0.445 233 E N 3.612 123.842 120.200 0.050 0.000 2.388 233 E HA 0.634 4.984 4.350 -0.001 0.000 0.280 233 E C -1.531 175.111 176.600 0.069 0.000 1.019 233 E CA -1.062 55.356 56.400 0.030 0.000 0.806 233 E CB 2.153 31.865 29.700 0.020 0.000 1.246 233 E HN 0.655 nan 8.360 nan 0.000 0.443 234 N N -0.872 117.870 118.700 0.068 0.000 3.278 234 N HA 0.314 5.053 4.740 -0.001 0.000 0.307 234 N C 0.506 176.065 175.510 0.081 0.000 1.551 234 N CA -0.151 52.961 53.050 0.103 0.000 0.794 234 N CB -0.078 38.501 38.487 0.152 0.000 1.770 234 N HN 0.595 nan 8.380 nan 0.000 0.612 235 E N -1.279 118.980 120.200 0.098 0.000 2.463 235 E HA -0.080 4.270 4.350 -0.001 0.000 0.201 235 E C -0.047 176.311 176.600 -0.405 0.000 1.045 235 E CA 1.241 57.565 56.400 -0.127 0.000 0.872 235 E CB -1.106 28.499 29.700 -0.160 0.000 0.797 235 E HN 0.573 nan 8.360 nan 0.000 0.538 236 Y N -1.555 118.744 120.300 -0.002 0.000 2.588 236 Y HA 0.513 5.062 4.550 -0.001 0.000 0.247 236 Y C 1.099 176.986 175.900 -0.023 0.000 1.157 236 Y CA -0.022 58.071 58.100 -0.011 0.000 1.215 236 Y CB 1.475 39.930 38.460 -0.008 0.000 1.245 236 Y HN 0.421 nan 8.280 nan 0.000 0.534 237 G N -0.664 108.175 108.800 0.066 0.000 2.328 237 G HA2 0.380 4.339 3.960 -0.001 0.000 0.299 237 G HA3 0.380 4.339 3.960 -0.001 0.000 0.299 237 G C -1.717 173.173 174.900 -0.017 0.000 1.435 237 G CA -0.646 44.462 45.100 0.013 0.000 0.865 237 G HN -0.048 nan 8.290 nan 0.000 0.601 238 S N -0.536 115.135 115.700 -0.049 0.000 2.614 238 S HA 0.734 5.203 4.470 -0.001 0.000 0.275 238 S C -0.338 174.196 174.600 -0.110 0.000 1.161 238 S CA -0.439 57.722 58.200 -0.065 0.000 0.969 238 S CB 0.569 63.749 63.200 -0.033 0.000 1.059 238 S HN 1.451 nan 8.310 nan 0.000 0.482 239 I N 2.013 122.473 120.570 -0.184 0.000 3.023 239 I HA 0.863 5.033 4.170 -0.001 0.000 0.312 239 I C -0.806 175.261 176.117 -0.083 0.000 1.056 239 I CA -1.127 60.025 61.300 -0.247 0.000 1.033 239 I CB 2.233 39.827 38.000 -0.678 0.000 1.233 239 I HN 0.762 nan 8.210 nan 0.000 0.462 240 N N 0.207 118.973 118.700 0.110 0.000 2.825 240 N HA 0.609 5.349 4.740 -0.001 0.000 0.253 240 N C -1.404 174.362 175.510 0.427 0.000 1.426 240 N CA -0.761 52.427 53.050 0.230 0.000 0.851 240 N CB 1.329 39.864 38.487 0.080 0.000 1.470 240 N HN 0.923 nan 8.380 nan 0.000 0.517 241 H N -1.834 117.283 119.070 0.080 0.000 3.079 241 H HA 0.665 5.220 4.556 -0.001 0.000 0.356 241 H C -1.727 173.486 175.328 -0.192 0.000 1.221 241 H CA -0.268 55.714 56.048 -0.112 0.000 1.185 241 H CB 2.110 31.658 29.762 -0.357 0.000 1.882 241 H HN 0.716 nan 8.280 nan 0.000 0.543 242 T N 3.729 117.799 114.554 -0.807 0.000 2.861 242 T HA 0.404 4.754 4.350 -0.001 0.000 0.287 242 T C -1.284 172.983 174.700 -0.721 0.000 1.003 242 T CA -0.494 61.296 62.100 -0.516 0.000 0.977 242 T CB 0.490 69.189 68.868 -0.281 0.000 0.996 242 T HN 0.334 nan 8.240 nan 0.000 0.448 243 Y N 0.928 121.002 120.300 -0.377 0.000 2.429 243 Y HA 0.598 5.148 4.550 -0.000 0.000 0.342 243 Y C 0.672 176.437 175.900 -0.225 0.000 1.004 243 Y CA -0.924 56.938 58.100 -0.397 0.000 1.075 243 Y CB 1.252 39.168 38.460 -0.906 0.000 1.214 243 Y HN 0.692 nan 8.280 nan 0.000 0.455 244 Q N 2.820 122.672 119.800 0.086 0.000 2.241 244 Q HA 0.713 5.052 4.340 -0.001 0.000 0.254 244 Q C -1.711 174.424 176.000 0.226 0.000 0.917 244 Q CA -0.823 55.053 55.803 0.122 0.000 0.919 244 Q CB 1.848 30.637 28.738 0.084 0.000 1.237 244 Q HN 0.819 nan 8.270 nan 0.000 0.434 245 L N 1.920 123.298 121.223 0.258 0.000 2.349 245 L HA 0.623 4.962 4.340 -0.001 0.000 0.278 245 L C -1.472 175.511 176.870 0.187 0.000 0.996 245 L CA -0.678 54.331 54.840 0.281 0.000 0.825 245 L CB 2.277 44.513 42.059 0.296 0.000 1.243 245 L HN 0.900 nan 8.230 nan 0.000 0.412 246 D N 3.112 123.602 120.400 0.151 0.000 2.481 246 D HA 0.607 5.247 4.640 -0.001 0.000 0.244 246 D C -1.418 174.929 176.300 0.078 0.000 1.057 246 D CA -0.216 53.845 54.000 0.102 0.000 0.848 246 D CB 2.464 43.314 40.800 0.084 0.000 1.388 246 D HN 0.167 nan 8.370 nan 0.000 0.475 247 V N 3.087 123.038 119.914 0.062 0.000 2.656 247 V HA 0.585 4.704 4.120 -0.001 0.000 0.307 247 V C -0.518 175.600 176.094 0.040 0.000 1.051 247 V CA -0.801 61.525 62.300 0.043 0.000 0.893 247 V CB 1.974 33.821 31.823 0.039 0.000 0.999 247 V HN 0.472 nan 8.190 nan 0.000 0.426 248 V N 3.439 123.372 119.914 0.032 0.000 2.483 248 V HA 0.382 4.502 4.120 -0.001 0.000 0.297 248 V C -0.204 175.908 176.094 0.031 0.000 1.027 248 V CA -0.774 61.546 62.300 0.034 0.000 0.855 248 V CB 1.891 33.732 31.823 0.031 0.000 0.995 248 V HN 0.939 nan 8.190 nan 0.000 0.424 249 E N 4.762 124.985 120.200 0.039 0.000 2.217 249 E HA 0.312 4.661 4.350 -0.001 0.000 0.279 249 E C -0.466 176.161 176.600 0.045 0.000 1.068 249 E CA -0.582 55.841 56.400 0.039 0.000 0.882 249 E CB 0.805 30.532 29.700 0.045 0.000 1.039 249 E HN 0.345 nan 8.360 nan 0.000 0.418 250 R N 1.707 122.221 120.500 0.024 0.000 2.404 250 R HA 0.372 4.711 4.340 -0.001 0.000 0.291 250 R C 0.040 176.333 176.300 -0.013 0.000 1.025 250 R CA -0.503 55.601 56.100 0.007 0.000 0.991 250 R CB 1.165 31.454 30.300 -0.018 0.000 1.053 250 R HN 0.613 nan 8.270 nan 0.000 0.479 251 S N 4.206 119.893 115.700 -0.020 0.000 2.328 251 S HA 0.319 4.789 4.470 -0.001 0.000 0.204 251 S C -1.923 172.480 174.600 -0.328 0.000 1.475 251 S CA -1.439 56.697 58.200 -0.106 0.000 1.148 251 S CB 0.478 63.806 63.200 0.214 0.000 1.077 251 S HN 0.227 nan 8.310 nan 0.000 0.479 252 P HA 0.244 nan 4.420 nan 0.000 0.230 252 P C -1.000 176.034 177.300 -0.444 0.000 1.791 252 P CA 0.194 63.076 63.100 -0.365 0.000 1.020 252 P CB -0.372 31.199 31.700 -0.214 0.000 1.977 253 H N 0.953 120.048 119.070 0.041 0.000 2.949 253 H HA 0.363 4.919 4.556 -0.001 0.000 0.356 253 H C 0.913 176.260 175.328 0.032 0.000 1.212 253 H CA -0.830 55.243 56.048 0.041 0.000 1.136 253 H CB 1.474 31.273 29.762 0.062 0.000 1.869 253 H HN 0.203 nan 8.280 nan 0.000 0.556 254 R N 0.918 121.516 120.500 0.163 0.000 2.726 254 R HA 0.250 4.589 4.340 -0.001 0.000 0.272 254 R C -2.749 173.607 176.300 0.092 0.000 1.097 254 R CA -1.402 54.751 56.100 0.088 0.000 1.198 254 R CB -1.123 29.218 30.300 0.068 0.000 1.114 254 R HN 0.229 nan 8.270 nan 0.000 0.550 255 P HA 0.129 nan 4.420 nan 0.000 0.268 255 P C -0.518 176.815 177.300 0.056 0.000 1.208 255 P CA 0.181 63.297 63.100 0.027 0.000 0.777 255 P CB 0.349 32.036 31.700 -0.021 0.000 0.875 256 I N 2.133 122.756 120.570 0.089 0.000 2.406 256 I HA 0.289 4.458 4.170 -0.001 0.000 0.290 256 I C -0.069 176.054 176.117 0.010 0.000 0.999 256 I CA -0.693 60.655 61.300 0.080 0.000 1.124 256 I CB 0.984 39.073 38.000 0.147 0.000 1.289 256 I HN 0.054 nan 8.210 nan 0.000 0.441 257 L N 4.937 126.098 121.223 -0.103 0.000 2.343 257 L HA 0.386 4.726 4.340 -0.001 0.000 0.275 257 L C 0.040 176.870 176.870 -0.067 0.000 1.056 257 L CA -0.870 53.818 54.840 -0.253 0.000 0.804 257 L CB 1.366 42.911 42.059 -0.855 0.000 1.203 257 L HN 0.520 nan 8.230 nan 0.000 0.440 258 Q N 2.384 122.179 119.800 -0.007 0.000 2.286 258 Q HA 0.294 4.634 4.340 -0.001 0.000 0.267 258 Q C -0.248 175.867 176.000 0.190 0.000 1.028 258 Q CA -0.062 55.793 55.803 0.086 0.000 0.901 258 Q CB 1.196 29.977 28.738 0.071 0.000 1.183 258 Q HN 0.613 nan 8.270 nan 0.000 0.392 259 A N 3.485 126.424 122.820 0.197 0.000 2.531 259 A HA 0.439 4.758 4.320 -0.001 0.000 0.236 259 A C 1.297 178.954 177.584 0.121 0.000 1.062 259 A CA 0.652 52.788 52.037 0.166 0.000 0.760 259 A CB -0.604 18.437 19.000 0.067 0.000 0.995 259 A HN 1.596 nan 8.150 nan 0.000 0.501 260 G N 0.671 109.527 108.800 0.094 0.000 2.258 260 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.233 260 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.233 260 G C 0.066 175.051 174.900 0.141 0.000 1.006 260 G CA 0.304 45.458 45.100 0.090 0.000 0.620 260 G HN 0.927 nan 8.290 nan 0.000 0.511 261 L N 2.877 124.219 121.223 0.200 0.000 2.307 261 L HA 0.508 4.847 4.340 -0.001 0.000 0.284 261 L C -1.814 175.202 176.870 0.243 0.000 1.023 261 L CA -2.299 52.666 54.840 0.209 0.000 0.810 261 L CB 2.046 44.206 42.059 0.170 0.000 1.231 261 L HN -0.009 nan 8.230 nan 0.000 0.423 262 P HA 0.227 nan 4.420 nan 0.000 0.274 262 P C -1.085 176.352 177.300 0.228 0.000 1.237 262 P CA -0.397 62.873 63.100 0.284 0.000 0.793 262 P CB 1.514 33.412 31.700 0.330 0.000 0.977 263 A N 2.121 125.098 122.820 0.261 0.000 2.320 263 A HA 0.435 4.754 4.320 -0.001 0.000 0.334 263 A C 0.233 177.982 177.584 0.276 0.000 1.147 263 A CA -0.755 51.410 52.037 0.213 0.000 0.820 263 A CB 0.088 19.186 19.000 0.163 0.000 1.218 263 A HN 0.517 nan 8.150 nan 0.000 0.482 264 N N 1.434 120.272 118.700 0.230 0.000 2.374 264 N HA 0.174 4.914 4.740 -0.001 0.000 0.241 264 N C -0.441 175.225 175.510 0.259 0.000 1.262 264 N CA 0.611 53.829 53.050 0.280 0.000 0.880 264 N CB 0.268 38.894 38.487 0.231 0.000 1.105 264 N HN 0.518 nan 8.380 nan 0.000 0.438 265 K N 0.460 121.030 120.400 0.283 0.000 2.527 265 K HA 0.401 4.721 4.320 -0.001 0.000 0.260 265 K C -1.171 175.524 176.600 0.159 0.000 0.937 265 K CA -0.586 55.797 56.287 0.159 0.000 0.826 265 K CB 2.142 34.667 32.500 0.042 0.000 1.359 265 K HN 0.410 nan 8.250 nan 0.000 0.434 266 T N 1.279 115.892 114.554 0.099 0.000 2.841 266 T HA 0.552 4.901 4.350 -0.001 0.000 0.285 266 T C -0.466 174.260 174.700 0.043 0.000 0.991 266 T CA -0.734 61.428 62.100 0.103 0.000 0.966 266 T CB 1.353 70.280 68.868 0.098 0.000 0.962 266 T HN 0.449 nan 8.240 nan 0.000 0.438 267 V N -0.229 119.704 119.914 0.032 0.000 3.181 267 V HA 1.043 5.163 4.120 -0.001 0.000 0.308 267 V C -0.504 175.582 176.094 -0.014 0.000 1.214 267 V CA -1.584 60.709 62.300 -0.013 0.000 1.053 267 V CB 1.414 33.201 31.823 -0.060 0.000 1.069 267 V HN 1.026 nan 8.190 nan 0.000 0.441 268 A N 1.328 124.125 122.820 -0.039 0.000 2.293 268 A HA 0.781 5.100 4.320 -0.001 0.000 0.302 268 A C -0.033 177.484 177.584 -0.112 0.000 1.119 268 A CA -0.803 51.199 52.037 -0.059 0.000 0.823 268 A CB 0.381 19.354 19.000 -0.045 0.000 1.097 268 A HN 1.087 nan 8.150 nan 0.000 0.491 269 L N 1.407 122.521 121.223 -0.183 0.000 2.578 269 L HA 0.232 4.571 4.340 -0.001 0.000 0.279 269 L C 1.573 178.352 176.870 -0.152 0.000 1.227 269 L CA 1.672 56.359 54.840 -0.255 0.000 0.900 269 L CB -0.032 41.812 42.059 -0.358 0.000 1.144 269 L HN 1.262 nan 8.230 nan 0.000 0.496 270 G N 1.711 110.431 108.800 -0.133 0.000 2.258 270 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.233 270 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.233 270 G C 0.351 175.205 174.900 -0.077 0.000 1.006 270 G CA 0.081 45.126 45.100 -0.092 0.000 0.620 270 G HN 0.577 nan 8.290 nan 0.000 0.511 271 S N 1.804 117.455 115.700 -0.082 0.000 2.572 271 S HA 0.457 4.926 4.470 -0.001 0.000 0.279 271 S C 0.398 174.953 174.600 -0.076 0.000 1.341 271 S CA -0.321 57.835 58.200 -0.073 0.000 1.043 271 S CB 0.862 64.015 63.200 -0.078 0.000 0.887 271 S HN 0.498 nan 8.310 nan 0.000 0.516 272 N N 0.789 119.454 118.700 -0.058 0.000 2.493 272 N HA 0.560 5.300 4.740 -0.001 0.000 0.275 272 N C -0.515 174.935 175.510 -0.099 0.000 1.186 272 N CA -0.509 52.525 53.050 -0.027 0.000 0.978 272 N CB 1.472 40.003 38.487 0.074 0.000 1.184 272 N HN 0.459 nan 8.380 nan 0.000 0.487 273 V N -0.847 118.987 119.914 -0.133 0.000 3.049 273 V HA 0.535 4.655 4.120 -0.001 0.000 0.309 273 V C -1.445 174.361 176.094 -0.479 0.000 1.148 273 V CA -0.618 61.472 62.300 -0.351 0.000 0.990 273 V CB 2.316 33.853 31.823 -0.477 0.000 1.039 273 V HN 0.671 nan 8.190 nan 0.000 0.430 274 E N 4.047 123.876 120.200 -0.618 0.000 2.275 274 E HA 0.543 4.893 4.350 -0.001 0.000 0.270 274 E C -1.972 174.289 176.600 -0.565 0.000 0.882 274 E CA -0.365 55.682 56.400 -0.590 0.000 0.758 274 E CB 2.448 31.838 29.700 -0.516 0.000 1.195 274 E HN 0.599 nan 8.360 nan 0.000 0.419 275 F N 2.067 121.822 119.950 -0.324 0.000 2.450 275 F HA 0.501 5.028 4.527 -0.000 0.000 0.332 275 F C 0.298 176.056 175.800 -0.070 0.000 1.093 275 F CA -0.610 57.272 58.000 -0.197 0.000 1.003 275 F CB 1.212 40.031 39.000 -0.301 0.000 1.151 275 F HN 0.222 nan 8.300 nan 0.000 0.474 276 M N 2.434 122.240 119.600 0.343 0.000 2.644 276 M HA 0.590 5.069 4.480 -0.001 0.000 0.316 276 M C -1.210 175.353 176.300 0.438 0.000 1.200 276 M CA -0.674 54.817 55.300 0.318 0.000 0.944 276 M CB 2.236 34.942 32.600 0.177 0.000 1.691 276 M HN 0.608 nan 8.290 nan 0.000 0.471 277 c N 1.656 120.459 118.600 0.339 0.000 2.752 277 c HA 0.482 5.051 4.570 -0.001 0.000 0.360 277 c C -1.235 172.911 174.090 0.094 0.000 1.081 277 c CA -0.822 55.612 56.329 0.174 0.000 1.272 277 c CB 1.543 44.081 42.510 0.046 0.000 1.754 277 c HN 0.826 nan 8.230 nan 0.000 0.483 278 K N 4.586 125.012 120.400 0.042 0.000 2.307 278 K HA 0.725 5.045 4.320 -0.001 0.000 0.263 278 K C -1.072 175.529 176.600 0.002 0.000 0.973 278 K CA -0.210 56.101 56.287 0.039 0.000 0.846 278 K CB 1.738 34.273 32.500 0.058 0.000 1.100 278 K HN 0.626 nan 8.250 nan 0.000 0.438 279 V N 4.409 124.327 119.914 0.008 0.000 2.715 279 V HA 0.425 4.545 4.120 -0.001 0.000 0.310 279 V C -1.001 175.130 176.094 0.062 0.000 1.054 279 V CA -1.031 61.265 62.300 -0.005 0.000 0.928 279 V CB 1.700 33.489 31.823 -0.057 0.000 1.007 279 V HN 0.686 nan 8.190 nan 0.000 0.437 280 Y N 2.417 122.707 120.300 -0.018 0.000 2.406 280 Y HA 0.747 5.297 4.550 -0.001 0.000 0.340 280 Y C -0.368 175.538 175.900 0.009 0.000 0.975 280 Y CA -0.324 57.777 58.100 0.003 0.000 1.056 280 Y CB 2.113 40.582 38.460 0.014 0.000 1.210 280 Y HN 0.657 nan 8.280 nan 0.000 0.448 281 S N 4.923 119.981 115.700 -1.070 0.000 2.582 281 S HA 0.143 4.612 4.470 -0.001 0.000 0.287 281 S C -0.354 173.849 174.600 -0.663 0.000 1.146 281 S CA -0.560 57.240 58.200 -0.665 0.000 0.941 281 S CB 0.859 63.896 63.200 -0.270 0.000 1.115 281 S HN 0.959 nan 8.310 nan 0.000 0.458 282 D N 3.665 123.796 120.400 -0.448 0.000 2.077 282 D HA 0.059 4.698 4.640 -0.001 0.000 0.193 282 D C -1.244 174.962 176.300 -0.158 0.000 0.989 282 D CA 1.277 55.141 54.000 -0.227 0.000 0.831 282 D CB -0.858 39.895 40.800 -0.078 0.000 0.979 282 D HN 0.561 nan 8.370 nan 0.000 0.449 283 P HA 0.075 nan 4.420 nan 0.000 0.274 283 P C -0.411 176.838 177.300 -0.086 0.000 1.231 283 P CA -0.244 62.807 63.100 -0.082 0.000 0.790 283 P CB 0.444 32.108 31.700 -0.061 0.000 0.951 284 Q N 2.353 122.119 119.800 -0.057 0.000 2.264 284 Q HA 0.078 4.418 4.340 -0.001 0.000 0.296 284 Q C -1.698 174.285 176.000 -0.028 0.000 1.103 284 Q CA -0.504 55.273 55.803 -0.043 0.000 0.967 284 Q CB -0.466 28.262 28.738 -0.017 0.000 1.090 284 Q HN 0.400 nan 8.270 nan 0.000 0.379 285 P HA 0.159 nan 4.420 nan 0.000 0.286 285 P C -0.828 176.485 177.300 0.021 0.000 1.261 285 P CA -0.335 62.751 63.100 -0.023 0.000 0.821 285 P CB 1.259 32.919 31.700 -0.068 0.000 1.013 286 H N 2.779 121.820 119.070 -0.049 0.000 2.551 286 H HA 0.414 4.969 4.556 -0.001 0.000 0.321 286 H C -1.051 174.244 175.328 -0.055 0.000 1.028 286 H CA -0.674 55.350 56.048 -0.040 0.000 1.215 286 H CB 0.689 30.431 29.762 -0.033 0.000 1.414 286 H HN 0.181 nan 8.280 nan 0.000 0.480 287 I N 4.512 124.815 120.570 -0.445 0.000 2.412 287 I HA 0.226 4.396 4.170 -0.001 0.000 0.296 287 I C -0.125 175.778 176.117 -0.358 0.000 0.987 287 I CA -0.186 60.915 61.300 -0.333 0.000 1.180 287 I CB 1.777 39.639 38.000 -0.231 0.000 1.340 287 I HN 0.534 nan 8.210 nan 0.000 0.455 288 Q N 3.942 123.582 119.800 -0.266 0.000 2.389 288 Q HA 0.435 4.775 4.340 -0.001 0.000 0.277 288 Q C -1.835 174.050 176.000 -0.193 0.000 1.082 288 Q CA -0.775 54.953 55.803 -0.125 0.000 0.810 288 Q CB 2.579 31.308 28.738 -0.015 0.000 1.374 288 Q HN 0.509 nan 8.270 nan 0.000 0.422 289 W N 2.973 124.285 121.300 0.020 0.000 2.478 289 W HA 0.577 5.236 4.660 -0.000 0.000 0.318 289 W C -0.842 175.706 176.519 0.048 0.000 1.062 289 W CA -0.360 57.018 57.345 0.055 0.000 1.210 289 W CB 0.994 30.510 29.460 0.095 0.000 1.325 289 W HN 0.335 nan 8.180 nan 0.000 0.496 290 L N 3.390 124.762 121.223 0.247 0.000 2.365 290 L HA 0.563 4.903 4.340 -0.001 0.000 0.273 290 L C -0.230 176.676 176.870 0.059 0.000 1.000 290 L CA -1.452 53.443 54.840 0.092 0.000 0.819 290 L CB 1.525 43.544 42.059 -0.067 0.000 1.284 290 L HN 0.137 nan 8.230 nan 0.000 0.418 291 K N 1.735 122.103 120.400 -0.053 0.000 2.156 291 K HA 0.387 4.707 4.320 -0.001 0.000 0.271 291 K C -0.589 175.887 176.600 -0.206 0.000 0.995 291 K CA -0.256 55.871 56.287 -0.266 0.000 0.890 291 K CB 0.717 33.061 32.500 -0.259 0.000 1.073 291 K HN 0.440 nan 8.250 nan 0.000 0.454 292 H N 4.049 122.947 119.070 -0.287 0.000 2.525 292 H HA 0.360 4.915 4.556 -0.001 0.000 0.339 292 H C 0.072 175.343 175.328 -0.095 0.000 1.109 292 H CA -0.278 55.696 56.048 -0.125 0.000 1.352 292 H CB 0.948 30.657 29.762 -0.088 0.000 1.461 292 H HN 0.440 nan 8.280 nan 0.000 0.533 307 Y N 0.796 121.077 120.300 -0.032 0.000 2.379 307 Y HA 0.478 5.028 4.550 -0.000 0.000 0.337 307 Y C 1.454 177.274 175.900 -0.134 0.000 1.238 307 Y CA -0.127 57.934 58.100 -0.064 0.000 1.405 307 Y CB 0.900 39.339 38.460 -0.035 0.000 1.310 307 Y HN 0.351 nan 8.280 nan 0.000 0.569 308 V N -0.408 119.514 119.914 0.014 0.000 3.181 308 V HA 0.582 4.702 4.120 -0.001 0.000 0.308 308 V C -1.257 174.808 176.094 -0.048 0.000 1.214 308 V CA -1.173 61.059 62.300 -0.113 0.000 1.053 308 V CB 2.120 33.806 31.823 -0.230 0.000 1.069 308 V HN 0.775 nan 8.190 nan 0.000 0.441 309 Q N 2.019 121.783 119.800 -0.060 0.000 2.337 309 Q HA 0.458 4.798 4.340 -0.001 0.000 0.264 309 Q C -1.125 174.877 176.000 0.004 0.000 1.007 309 Q CA -0.815 54.977 55.803 -0.019 0.000 0.727 309 Q CB 1.614 30.342 28.738 -0.016 0.000 1.256 309 Q HN 0.816 nan 8.270 nan 0.000 0.467 310 I N 4.947 125.528 120.570 0.018 0.000 2.775 310 I HA -0.158 4.012 4.170 -0.001 0.000 0.290 310 I C 1.037 177.202 176.117 0.081 0.000 1.203 310 I CA 0.832 62.163 61.300 0.052 0.000 1.433 310 I CB 0.265 38.295 38.000 0.051 0.000 1.354 310 I HN 0.869 nan 8.210 nan 0.000 0.579 311 L N 4.429 125.732 121.223 0.134 0.000 2.541 311 L HA 0.226 4.566 4.340 -0.001 0.000 0.187 311 L C 0.891 177.843 176.870 0.138 0.000 1.098 311 L CA 0.281 55.207 54.840 0.143 0.000 0.846 311 L CB 0.111 42.294 42.059 0.206 0.000 1.151 311 L HN 0.510 nan 8.230 nan 0.000 0.492 312 K N -0.079 120.440 120.400 0.198 0.000 2.371 312 K HA 0.483 4.803 4.320 -0.001 0.000 0.251 312 K C -1.397 175.302 176.600 0.165 0.000 0.934 312 K CA -0.325 56.069 56.287 0.179 0.000 0.798 312 K CB 2.369 35.003 32.500 0.224 0.000 1.204 312 K HN -0.158 nan 8.250 nan 0.000 0.427 313 T N 1.453 116.070 114.554 0.106 0.000 2.881 313 T HA 0.463 4.813 4.350 -0.001 0.000 0.290 313 T C -0.529 174.179 174.700 0.014 0.000 1.000 313 T CA -0.681 61.456 62.100 0.061 0.000 0.978 313 T CB 1.669 70.610 68.868 0.123 0.000 0.997 313 T HN 0.727 nan 8.240 nan 0.000 0.443 325 V N 0.711 120.768 119.914 0.238 0.000 2.735 325 V HA 0.722 4.841 4.120 -0.001 0.000 0.310 325 V C -1.424 174.502 176.094 -0.281 0.000 1.061 325 V CA -0.990 61.337 62.300 0.044 0.000 0.913 325 V CB 2.108 33.902 31.823 -0.048 0.000 1.005 325 V HN 0.086 nan 8.190 nan 0.000 0.428 326 L N 5.065 125.811 121.223 -0.794 0.000 2.272 326 L HA 0.610 4.949 4.340 -0.001 0.000 0.289 326 L C -0.540 176.077 176.870 -0.422 0.000 1.032 326 L CA 0.003 54.251 54.840 -0.987 0.000 0.810 326 L CB 0.813 41.822 42.059 -1.751 0.000 1.205 326 L HN 0.972 nan 8.230 nan 0.000 0.422 327 H N 5.454 124.318 119.070 -0.343 0.000 2.551 327 H HA 0.532 5.088 4.556 -0.001 0.000 0.321 327 H C -1.232 173.970 175.328 -0.210 0.000 1.028 327 H CA -0.942 54.951 56.048 -0.258 0.000 1.215 327 H CB 1.072 30.725 29.762 -0.181 0.000 1.414 327 H HN 0.652 nan 8.280 nan 0.000 0.480 328 L N 5.074 126.334 121.223 0.061 0.000 2.265 328 L HA 0.422 4.761 4.340 -0.001 0.000 0.289 328 L C 1.341 178.184 176.870 -0.044 0.000 1.033 328 L CA -0.482 54.328 54.840 -0.050 0.000 0.814 328 L CB 1.149 43.131 42.059 -0.128 0.000 1.203 328 L HN 0.747 nan 8.230 nan 0.000 0.423 329 R N 2.704 123.124 120.500 -0.133 0.000 0.865 329 R HA -0.031 4.309 4.340 -0.001 0.000 0.047 329 R C 0.849 177.098 176.300 -0.085 0.000 0.427 329 R CA 0.798 56.807 56.100 -0.151 0.000 2.156 329 R CB -0.616 29.592 30.300 -0.153 0.000 0.472 329 R HN 0.787 nan 8.270 nan 0.000 0.800 330 N N 1.474 120.127 118.700 -0.078 0.000 2.744 330 N HA 0.060 4.800 4.740 -0.001 0.000 0.290 330 N C -0.559 174.912 175.510 -0.065 0.000 1.206 330 N CA -0.011 52.999 53.050 -0.066 0.000 1.119 330 N CB -0.433 38.019 38.487 -0.059 0.000 1.449 330 N HN 0.364 nan 8.380 nan 0.000 0.514 331 V N 1.964 121.835 119.914 -0.071 0.000 2.953 331 V HA -0.085 4.034 4.120 -0.001 0.000 0.304 331 V C 0.963 177.001 176.094 -0.093 0.000 1.138 331 V CA 0.483 62.742 62.300 -0.069 0.000 1.266 331 V CB 0.775 32.550 31.823 -0.081 0.000 0.923 331 V HN 0.733 nan 8.190 nan 0.000 0.505 332 S N 3.306 118.961 115.700 -0.075 0.000 2.811 332 S HA 0.558 5.028 4.470 -0.001 0.000 0.311 332 S C 0.471 175.029 174.600 -0.070 0.000 1.152 332 S CA -0.695 57.427 58.200 -0.129 0.000 0.864 332 S CB 0.932 64.100 63.200 -0.052 0.000 1.226 332 S HN 0.315 nan 8.310 nan 0.000 0.541 333 F N 0.986 120.961 119.950 0.041 0.000 2.126 333 F HA -0.030 4.497 4.527 -0.001 0.000 0.299 333 F C 2.805 178.639 175.800 0.057 0.000 1.096 333 F CA 1.776 59.809 58.000 0.057 0.000 1.255 333 F CB -0.130 38.904 39.000 0.055 0.000 0.997 333 F HN 0.770 nan 8.300 nan 0.000 0.479 334 E N 0.454 120.793 120.200 0.232 0.000 2.219 334 E HA -0.254 4.096 4.350 -0.001 0.000 0.198 334 E C 1.442 178.112 176.600 0.116 0.000 0.998 334 E CA 1.390 57.876 56.400 0.144 0.000 0.818 334 E CB -0.163 29.598 29.700 0.101 0.000 0.741 334 E HN 0.421 nan 8.360 nan 0.000 0.477 335 D N 0.371 120.842 120.400 0.118 0.000 2.264 335 D HA -0.046 4.594 4.640 -0.001 0.000 0.208 335 D C 0.548 176.948 176.300 0.167 0.000 0.966 335 D CA 0.564 54.650 54.000 0.142 0.000 0.864 335 D CB -0.063 40.792 40.800 0.090 0.000 0.933 335 D HN 0.162 nan 8.370 nan 0.000 0.499 336 A N 0.351 123.245 122.820 0.122 0.000 2.466 336 A HA 0.468 4.788 4.320 -0.001 0.000 0.238 336 A C 1.006 178.445 177.584 -0.242 0.000 1.074 336 A CA 0.858 52.914 52.037 0.032 0.000 0.774 336 A CB 0.355 19.469 19.000 0.190 0.000 1.015 336 A HN 0.321 nan 8.150 nan 0.000 0.498 337 G N -0.152 108.098 108.800 -0.917 0.000 2.346 337 G HA2 0.295 4.255 3.960 -0.001 0.000 0.294 337 G HA3 0.295 4.255 3.960 -0.001 0.000 0.294 337 G C -0.795 173.222 174.900 -1.472 0.000 1.294 337 G CA -0.166 44.109 45.100 -1.376 0.000 0.962 337 G HN 1.053 nan 8.290 nan 0.000 0.508 338 E N -0.571 118.999 120.200 -1.050 0.000 2.249 338 E HA 0.650 5.000 4.350 -0.001 0.000 0.280 338 E C -1.226 175.117 176.600 -0.429 0.000 1.016 338 E CA -0.645 55.360 56.400 -0.658 0.000 0.830 338 E CB 0.803 30.191 29.700 -0.519 0.000 1.081 338 E HN 0.419 nan 8.360 nan 0.000 0.395 339 Y N 1.359 121.539 120.300 -0.199 0.000 2.499 339 Y HA 0.405 4.954 4.550 -0.001 0.000 0.347 339 Y C -0.129 175.813 175.900 0.070 0.000 0.987 339 Y CA -0.695 57.386 58.100 -0.031 0.000 1.044 339 Y CB 2.652 40.940 38.460 -0.286 0.000 1.245 339 Y HN 0.371 nan 8.280 nan 0.000 0.461 340 T N 1.432 116.185 114.554 0.331 0.000 2.886 340 T HA 0.308 4.658 4.350 -0.001 0.000 0.292 340 T C -1.497 173.211 174.700 0.012 0.000 1.012 340 T CA -0.563 61.669 62.100 0.220 0.000 0.982 340 T CB 1.181 70.202 68.868 0.254 0.000 1.018 340 T HN 0.756 nan 8.240 nan 0.000 0.451 341 c N 5.668 124.111 118.600 -0.262 0.000 2.251 341 c HA 0.768 5.337 4.570 -0.001 0.000 0.323 341 c C -0.159 173.695 174.090 -0.393 0.000 1.241 341 c CA -0.741 55.093 56.329 -0.825 0.000 1.601 341 c CB -1.727 40.061 42.510 -1.202 0.000 2.251 341 c HN 0.924 nan 8.230 nan 0.000 0.488 342 L N 6.448 127.467 121.223 -0.340 0.000 2.317 342 L HA 0.823 5.163 4.340 -0.001 0.000 0.281 342 L C -0.027 176.734 176.870 -0.182 0.000 1.024 342 L CA 0.003 54.743 54.840 -0.167 0.000 0.810 342 L CB 1.479 43.457 42.059 -0.135 0.000 1.240 342 L HN 0.849 nan 8.230 nan 0.000 0.427 343 A N 3.342 126.096 122.820 -0.110 0.000 2.374 343 A HA 0.870 5.189 4.320 -0.001 0.000 0.305 343 A C -0.611 176.959 177.584 -0.023 0.000 1.053 343 A CA -0.128 51.856 52.037 -0.089 0.000 0.726 343 A CB 1.716 20.645 19.000 -0.118 0.000 1.229 343 A HN 0.820 nan 8.150 nan 0.000 0.431 344 G N 1.203 110.009 108.800 0.010 0.000 2.706 344 G HA2 0.597 4.556 3.960 -0.001 0.000 0.297 344 G HA3 0.597 4.556 3.960 -0.001 0.000 0.297 344 G C -1.149 173.764 174.900 0.023 0.000 1.403 344 G CA -0.568 44.544 45.100 0.021 0.000 0.954 344 G HN 1.164 nan 8.290 nan 0.000 0.500 345 N N -1.823 116.882 118.700 0.008 0.000 3.038 345 N HA 0.453 5.193 4.740 -0.001 0.000 0.307 345 N C 1.372 176.878 175.510 -0.007 0.000 1.441 345 N CA -0.008 53.040 53.050 -0.003 0.000 0.772 345 N CB 0.970 39.446 38.487 -0.018 0.000 1.651 345 N HN 0.519 nan 8.380 nan 0.000 0.593 346 S N -0.821 114.870 115.700 -0.014 0.000 2.419 346 S HA -0.152 4.318 4.470 -0.001 0.000 0.235 346 S C 1.340 175.934 174.600 -0.009 0.000 1.019 346 S CA 0.946 59.136 58.200 -0.015 0.000 0.982 346 S CB -0.632 62.556 63.200 -0.020 0.000 0.789 346 S HN 0.474 nan 8.310 nan 0.000 0.490 347 I N 1.488 122.056 120.570 -0.003 0.000 2.296 347 I HA 0.378 4.548 4.170 -0.001 0.000 0.242 347 I C 1.596 177.723 176.117 0.018 0.000 1.087 347 I CA 0.936 62.241 61.300 0.008 0.000 1.393 347 I CB -0.879 37.132 38.000 0.018 0.000 1.093 347 I HN 0.580 nan 8.210 nan 0.000 0.421 348 G N -0.610 108.203 108.800 0.022 0.000 2.561 348 G HA2 0.601 4.560 3.960 -0.001 0.000 0.310 348 G HA3 0.601 4.560 3.960 -0.001 0.000 0.310 348 G C -2.018 172.899 174.900 0.028 0.000 1.292 348 G CA -0.321 44.796 45.100 0.027 0.000 0.811 348 G HN 0.135 nan 8.290 nan 0.000 0.482 349 L N -2.156 119.089 121.223 0.037 0.000 2.350 349 L HA 0.997 5.337 4.340 -0.001 0.000 0.260 349 L C -0.306 176.610 176.870 0.076 0.000 1.015 349 L CA -1.026 53.839 54.840 0.042 0.000 0.821 349 L CB 1.853 43.929 42.059 0.028 0.000 1.370 349 L HN 0.601 nan 8.230 nan 0.000 0.416 350 S N 0.022 115.770 115.700 0.080 0.000 2.588 350 S HA 0.893 5.363 4.470 -0.001 0.000 0.275 350 S C -1.470 173.227 174.600 0.162 0.000 1.130 350 S CA -0.592 57.675 58.200 0.112 0.000 0.855 350 S CB 1.524 64.742 63.200 0.031 0.000 1.116 350 S HN 1.231 nan 8.310 nan 0.000 0.472 351 H N -0.317 118.764 119.070 0.018 0.000 3.037 351 H HA 0.534 5.090 4.556 -0.001 0.000 0.336 351 H C -1.929 173.545 175.328 0.244 0.000 1.323 351 H CA -0.605 55.447 56.048 0.008 0.000 1.159 351 H CB 0.777 30.535 29.762 -0.007 0.000 1.882 351 H HN 0.814 nan 8.280 nan 0.000 0.535 352 H N 0.571 119.621 119.070 -0.035 0.000 2.768 352 H HA 0.554 5.109 4.556 -0.001 0.000 0.371 352 H C -0.677 174.670 175.328 0.032 0.000 1.151 352 H CA -0.982 55.033 56.048 -0.054 0.000 1.165 352 H CB 2.451 32.190 29.762 -0.038 0.000 1.722 352 H HN 0.621 nan 8.280 nan 0.000 0.543 353 S N 0.541 116.335 115.700 0.156 0.000 2.715 353 S HA 0.878 5.348 4.470 -0.001 0.000 0.307 353 S C -0.856 173.798 174.600 0.091 0.000 1.119 353 S CA -0.724 57.556 58.200 0.132 0.000 0.937 353 S CB 2.212 65.483 63.200 0.119 0.000 1.150 353 S HN 0.773 nan 8.310 nan 0.000 0.521 354 A N 0.120 122.974 122.820 0.056 0.000 2.612 354 A HA 0.699 5.019 4.320 -0.001 0.000 0.293 354 A C -2.505 175.153 177.584 0.125 0.000 1.075 354 A CA -0.674 51.413 52.037 0.083 0.000 0.680 354 A CB 0.868 19.880 19.000 0.020 0.000 1.279 354 A HN 0.734 nan 8.150 nan 0.000 0.411 355 W N 0.811 122.162 121.300 0.085 0.000 2.529 355 W HA 0.624 5.283 4.660 -0.001 0.000 0.321 355 W C -0.839 175.825 176.519 0.241 0.000 1.047 355 W CA -0.305 57.125 57.345 0.143 0.000 1.216 355 W CB 1.940 31.452 29.460 0.087 0.000 1.357 355 W HN 0.645 nan 8.180 nan 0.000 0.489 356 L N 5.436 126.799 121.223 0.234 0.000 2.265 356 L HA 0.566 4.906 4.340 -0.001 0.000 0.289 356 L C -0.153 176.919 176.870 0.338 0.000 1.033 356 L CA 0.193 55.219 54.840 0.310 0.000 0.814 356 L CB 1.023 43.246 42.059 0.274 0.000 1.203 356 L HN 0.277 nan 8.230 nan 0.000 0.423 357 T N 4.455 119.251 114.554 0.403 0.000 2.829 357 T HA 0.657 5.007 4.350 -0.001 0.000 0.282 357 T C -0.546 174.308 174.700 0.256 0.000 0.990 357 T CA -0.460 61.893 62.100 0.421 0.000 1.028 357 T CB 1.511 70.586 68.868 0.345 0.000 0.951 357 T HN 0.362 nan 8.240 nan 0.000 0.460 358 V N 4.248 124.329 119.914 0.279 0.000 2.540 358 V HA 0.577 4.697 4.120 -0.001 0.000 0.302 358 V C -0.269 175.971 176.094 0.244 0.000 1.035 358 V CA -0.847 61.566 62.300 0.189 0.000 0.873 358 V CB 1.408 33.322 31.823 0.151 0.000 0.992 358 V HN 0.734 nan 8.190 nan 0.000 0.428 359 L N 0.000 121.293 121.223 0.117 0.000 2.949 359 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 359 L CA 0.000 54.931 54.840 0.151 0.000 0.813 359 L CB 0.000 42.123 42.059 0.107 0.000 0.961 359 L HN 0.000 nan 8.230 nan 0.000 0.502