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_C 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 XXXXXXXNLP YVQILXXXXX 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 0.000 175.521 175.510 0.018 0.000 1.280 147 N CA 0.000 53.067 53.050 0.028 0.000 0.885 147 N CB 0.000 38.504 38.487 0.029 0.000 1.341 148 R N 1.038 121.548 120.500 0.017 0.000 2.902 148 R HA 0.698 5.039 4.340 0.003 0.000 0.258 148 R C -0.186 176.096 176.300 -0.030 0.000 1.071 148 R CA -0.427 55.673 56.100 -0.001 0.000 1.024 148 R CB 0.002 30.306 30.300 0.007 0.000 1.184 148 R HN 0.169 nan 8.270 nan 0.000 0.492 149 M N 2.251 121.821 119.600 -0.050 0.000 2.408 149 M HA 0.171 4.652 4.480 0.003 0.000 0.363 149 M C -2.084 174.117 176.300 -0.165 0.000 1.636 149 M CA -1.401 53.840 55.300 -0.098 0.000 1.029 149 M CB 0.352 32.900 32.600 -0.087 0.000 2.068 149 M HN 0.457 nan 8.290 nan 0.000 0.466 150 P HA 0.075 nan 4.420 nan 0.000 0.265 150 P C -1.385 175.670 177.300 -0.409 0.000 1.187 150 P CA 0.023 62.773 63.100 -0.582 0.000 0.766 150 P CB 0.424 31.365 31.700 -1.266 0.000 0.820 151 V N 2.016 121.747 119.914 -0.305 0.000 2.624 151 V HA 0.453 4.574 4.120 0.003 0.000 0.294 151 V C 0.086 176.142 176.094 -0.063 0.000 1.077 151 V CA -1.065 61.130 62.300 -0.176 0.000 0.905 151 V CB 1.519 33.271 31.823 -0.117 0.000 1.025 151 V HN 0.688 nan 8.190 nan 0.000 0.440 152 A N 7.420 130.204 122.820 -0.059 0.000 2.483 152 A HA 0.570 4.892 4.320 0.003 0.000 0.238 152 A C -1.971 175.630 177.584 0.027 0.000 1.070 152 A CA -0.729 51.316 52.037 0.013 0.000 0.770 152 A CB -0.125 18.863 19.000 -0.019 0.000 1.008 152 A HN 0.618 nan 8.150 nan 0.000 0.497 153 P HA 0.221 nan 4.420 nan 0.000 0.268 153 P C -1.286 175.956 177.300 -0.096 0.000 1.204 153 P CA 0.752 63.832 63.100 -0.033 0.000 0.768 153 P CB 0.173 31.787 31.700 -0.143 0.000 0.842 154 Y N -0.399 119.669 120.300 -0.387 0.000 2.588 154 Y HA 0.573 5.125 4.550 0.003 0.000 0.343 154 Y C -0.896 174.797 175.900 -0.345 0.000 1.065 154 Y CA -2.433 55.401 58.100 -0.445 0.000 1.038 154 Y CB 0.342 38.658 38.460 -0.240 0.000 1.297 154 Y HN 0.328 nan 8.280 nan 0.000 0.467 155 W N 1.485 122.682 121.300 -0.171 0.000 2.210 155 W HA 0.378 5.039 4.660 0.003 0.000 0.330 155 W C 0.421 176.752 176.519 -0.312 0.000 1.334 155 W CA -0.215 56.967 57.345 -0.271 0.000 1.227 155 W CB 1.171 30.536 29.460 -0.159 0.000 1.178 155 W HN 0.675 nan 8.180 nan 0.000 0.560 156 T N 0.915 115.425 114.554 -0.073 0.000 3.054 156 T HA -0.008 4.343 4.350 0.003 0.000 0.255 156 T C 0.615 175.299 174.700 -0.027 0.000 1.035 156 T CA 0.301 62.326 62.100 -0.125 0.000 0.941 156 T CB 0.142 68.876 68.868 -0.224 0.000 1.026 156 T HN 0.351 nan 8.240 nan 0.000 0.533 157 S N 0.744 116.436 115.700 -0.015 0.000 2.589 157 S HA 0.267 4.738 4.470 0.003 0.000 0.210 157 S C -2.322 172.232 174.600 -0.077 0.000 0.803 157 S CA -0.706 57.479 58.200 -0.025 0.000 1.061 157 S CB 0.133 63.322 63.200 -0.018 0.000 1.637 157 S HN -0.024 nan 8.310 nan 0.000 0.462 158 P HA -0.206 nan 4.420 nan 0.000 0.220 158 P C 1.726 178.936 177.300 -0.149 0.000 1.155 158 P CA 2.452 65.460 63.100 -0.154 0.000 0.880 158 P CB 0.086 31.789 31.700 0.005 0.000 0.790 159 E N 0.190 120.351 120.200 -0.065 0.000 2.026 159 E HA -0.326 4.025 4.350 0.003 0.000 0.206 159 E C 2.273 178.846 176.600 -0.045 0.000 1.028 159 E CA 2.839 59.215 56.400 -0.040 0.000 0.845 159 E CB -2.001 27.692 29.700 -0.013 0.000 0.772 159 E HN 0.356 nan 8.360 nan 0.000 0.462 160 K N 0.451 120.831 120.400 -0.032 0.000 2.189 160 K HA -0.159 4.163 4.320 0.003 0.000 0.207 160 K C 2.278 178.892 176.600 0.024 0.000 1.046 160 K CA 2.317 58.607 56.287 0.005 0.000 0.928 160 K CB -1.030 31.481 32.500 0.018 0.000 0.720 160 K HN 0.645 nan 8.250 nan 0.000 0.458 161 M N -0.154 119.385 119.600 -0.102 0.000 2.562 161 M HA 0.019 4.501 4.480 0.003 0.000 0.257 161 M C 2.586 178.847 176.300 -0.066 0.000 1.099 161 M CA 1.283 56.473 55.300 -0.184 0.000 1.099 161 M CB -0.378 31.744 32.600 -0.796 0.000 1.427 161 M HN 0.624 nan 8.290 nan 0.000 0.489 162 E N 2.187 122.369 120.200 -0.031 0.000 2.118 162 E HA -0.168 4.183 4.350 0.003 0.000 0.195 162 E C 1.424 178.067 176.600 0.071 0.000 0.992 162 E CA 1.292 57.699 56.400 0.011 0.000 0.804 162 E CB -0.495 29.207 29.700 0.003 0.000 0.741 162 E HN 0.580 nan 8.360 nan 0.000 0.458 163 K N 0.837 121.305 120.400 0.113 0.000 2.165 163 K HA 0.232 4.553 4.320 0.003 0.000 0.270 163 K C 1.480 178.253 176.600 0.288 0.000 1.091 163 K CA 0.628 56.996 56.287 0.135 0.000 1.019 163 K CB 0.386 32.935 32.500 0.081 0.000 1.101 163 K HN 0.279 nan 8.250 nan 0.000 0.397 164 K N 4.006 124.523 120.400 0.196 0.000 2.044 164 K HA -0.051 4.270 4.320 0.003 0.000 0.204 164 K C 0.705 177.488 176.600 0.305 0.000 1.049 164 K CA 0.887 57.291 56.287 0.194 0.000 0.945 164 K CB -0.327 32.190 32.500 0.027 0.000 0.724 164 K HN 0.562 nan 8.250 nan 0.000 0.440 165 L N 2.167 123.517 121.223 0.212 0.000 2.290 165 L HA 0.414 4.756 4.340 0.003 0.000 0.284 165 L C -1.263 175.754 176.870 0.246 0.000 1.078 165 L CA -0.725 54.245 54.840 0.217 0.000 0.815 165 L CB 0.744 42.870 42.059 0.111 0.000 1.162 165 L HN 0.419 nan 8.230 nan 0.000 0.435 166 H N 4.688 123.855 119.070 0.161 0.000 2.673 166 H HA 0.671 5.228 4.556 0.003 0.000 0.293 166 H C -0.302 175.079 175.328 0.089 0.000 1.065 166 H CA -0.037 56.098 56.048 0.145 0.000 1.236 166 H CB 1.156 31.070 29.762 0.254 0.000 1.389 166 H HN 0.792 nan 8.280 nan 0.000 0.481 167 A N 3.728 126.608 122.820 0.101 0.000 2.274 167 A HA 0.621 4.943 4.320 0.003 0.000 0.309 167 A C -0.594 177.012 177.584 0.036 0.000 1.226 167 A CA -0.523 51.554 52.037 0.067 0.000 0.853 167 A CB 0.599 19.623 19.000 0.039 0.000 1.146 167 A HN 0.521 nan 8.150 nan 0.000 0.518 168 V N 4.726 124.658 119.914 0.030 0.000 2.925 168 V HA 0.563 4.684 4.120 0.003 0.000 0.311 168 V C -2.377 173.717 176.094 -0.001 0.000 1.104 168 V CA -1.741 60.560 62.300 0.002 0.000 0.954 168 V CB 2.921 34.732 31.823 -0.020 0.000 1.022 168 V HN 0.862 nan 8.190 nan 0.000 0.427 169 P HA 0.276 nan 4.420 nan 0.000 0.279 169 P C -0.523 176.773 177.300 -0.006 0.000 1.239 169 P CA -0.091 63.007 63.100 -0.003 0.000 0.789 169 P CB 1.073 32.768 31.700 -0.009 0.000 0.933 170 A N 3.114 125.936 122.820 0.004 0.000 2.587 170 A HA 0.306 4.628 4.320 0.003 0.000 0.233 170 A C 1.398 178.979 177.584 -0.005 0.000 1.049 170 A CA 1.047 53.086 52.037 0.003 0.000 0.754 170 A CB -1.247 17.762 19.000 0.015 0.000 0.977 170 A HN 0.909 nan 8.150 nan 0.000 0.509 171 A N -0.580 122.233 122.820 -0.011 0.000 3.614 171 A HA 0.122 4.444 4.320 0.003 0.000 0.246 171 A C 1.043 178.608 177.584 -0.031 0.000 1.044 171 A CA 1.996 54.024 52.037 -0.016 0.000 1.548 171 A CB -2.680 16.315 19.000 -0.008 0.000 0.974 171 A HN 2.483 nan 8.150 nan 0.000 0.844 172 K N 0.527 120.903 120.400 -0.040 0.000 2.168 172 K HA 0.604 4.926 4.320 0.003 0.000 0.258 172 K C 0.187 176.737 176.600 -0.083 0.000 1.010 172 K CA 0.704 56.957 56.287 -0.056 0.000 0.929 172 K CB -0.013 32.453 32.500 -0.057 0.000 0.998 172 K HN 0.865 nan 8.250 nan 0.000 0.479 173 T N 1.729 116.226 114.554 -0.095 0.000 2.794 173 T HA 0.400 4.751 4.350 0.003 0.000 0.296 173 T C -0.362 174.223 174.700 -0.190 0.000 0.949 173 T CA -0.334 61.688 62.100 -0.129 0.000 1.101 173 T CB 0.716 69.518 68.868 -0.109 0.000 0.905 173 T HN 0.375 nan 8.240 nan 0.000 0.516 174 V N 3.405 123.146 119.914 -0.287 0.000 2.435 174 V HA 0.761 4.883 4.120 0.003 0.000 0.290 174 V C 0.342 176.066 176.094 -0.616 0.000 1.030 174 V CA -0.766 61.257 62.300 -0.463 0.000 0.881 174 V CB 1.293 32.751 31.823 -0.608 0.000 0.983 174 V HN 0.982 nan 8.190 nan 0.000 0.445 175 K N 4.159 124.191 120.400 -0.613 0.000 2.324 175 K HA 0.853 5.174 4.320 0.003 0.000 0.253 175 K C -1.385 174.799 176.600 -0.692 0.000 0.932 175 K CA -0.448 55.500 56.287 -0.566 0.000 0.799 175 K CB 1.629 33.963 32.500 -0.277 0.000 1.154 175 K HN 0.419 nan 8.250 nan 0.000 0.425 176 F N 0.854 120.511 119.950 -0.487 0.000 2.520 176 F HA 0.750 5.278 4.527 0.003 0.000 0.322 176 F C 0.666 176.383 175.800 -0.139 0.000 1.103 176 F CA -1.197 56.456 58.000 -0.578 0.000 0.926 176 F CB 2.185 40.697 39.000 -0.813 0.000 1.154 176 F HN 0.722 nan 8.300 nan 0.000 0.453 177 K N 0.269 120.799 120.400 0.216 0.000 2.375 177 K HA 0.823 5.144 4.320 0.003 0.000 0.249 177 K C -1.202 175.642 176.600 0.407 0.000 0.942 177 K CA -0.617 55.882 56.287 0.353 0.000 0.806 177 K CB 1.371 33.999 32.500 0.214 0.000 1.227 177 K HN 0.827 nan 8.250 nan 0.000 0.430 178 c N 3.468 122.301 118.600 0.389 0.000 3.517 178 c HA 0.358 4.929 4.570 0.003 0.000 0.202 178 c C -2.596 171.588 174.090 0.158 0.000 1.370 178 c CA -1.349 55.074 56.329 0.157 0.000 1.308 178 c CB 0.169 42.799 42.510 0.199 0.000 1.840 178 c HN 0.789 nan 8.230 nan 0.000 0.525 179 P HA 0.163 nan 4.420 nan 0.000 0.262 179 P C 0.031 177.069 177.300 -0.437 0.000 1.182 179 P CA 1.331 64.359 63.100 -0.120 0.000 0.761 179 P CB 0.635 32.333 31.700 -0.003 0.000 0.795 180 S N 1.070 116.004 115.700 -1.277 0.000 2.671 180 S HA 0.750 5.222 4.470 0.003 0.000 0.277 180 S C -0.895 173.040 174.600 -1.108 0.000 1.165 180 S CA -0.568 56.953 58.200 -1.131 0.000 0.822 180 S CB 1.964 64.481 63.200 -1.139 0.000 1.150 180 S HN 0.403 nan 8.310 nan 0.000 0.479 181 S N -1.006 114.165 115.700 -0.881 0.000 2.656 181 S HA 0.918 5.390 4.470 0.003 0.000 0.273 181 S C -1.088 173.424 174.600 -0.147 0.000 1.168 181 S CA 0.190 58.104 58.200 -0.477 0.000 0.817 181 S CB 1.501 64.376 63.200 -0.541 0.000 1.146 181 S HN 1.760 nan 8.310 nan 0.000 0.475 182 G N 0.712 109.615 108.800 0.171 0.000 2.352 182 G HA2 0.413 4.375 3.960 0.003 0.000 0.303 182 G HA3 0.413 4.375 3.960 0.003 0.000 0.303 182 G C -0.852 174.140 174.900 0.154 0.000 1.593 182 G CA 0.133 45.367 45.100 0.224 0.000 0.963 182 G HN 1.265 nan 8.290 nan 0.000 0.685 183 T N 0.257 114.874 114.554 0.106 0.000 2.886 183 T HA 0.837 5.189 4.350 0.003 0.000 0.292 183 T C -2.739 172.018 174.700 0.096 0.000 1.012 183 T CA -1.697 60.455 62.100 0.087 0.000 0.982 183 T CB 2.978 71.873 68.868 0.045 0.000 1.018 183 T HN 0.519 nan 8.240 nan 0.000 0.451 184 P HA 0.083 nan 4.420 nan 0.000 0.270 184 P C -0.101 177.283 177.300 0.139 0.000 1.223 184 P CA -0.469 62.709 63.100 0.131 0.000 0.785 184 P CB 0.509 32.288 31.700 0.132 0.000 0.923 185 N N 2.498 121.279 118.700 0.134 0.000 2.301 185 N HA -0.007 4.735 4.740 0.003 0.000 0.267 185 N C -1.742 173.883 175.510 0.191 0.000 1.304 185 N CA -0.350 52.805 53.050 0.175 0.000 0.851 185 N CB -0.069 38.515 38.487 0.162 0.000 1.070 185 N HN 0.316 nan 8.380 nan 0.000 0.483 186 P HA 0.105 nan 4.420 nan 0.000 0.274 186 P C -0.246 177.248 177.300 0.322 0.000 1.246 186 P CA -0.300 62.949 63.100 0.248 0.000 0.795 186 P CB 0.771 32.581 31.700 0.182 0.000 1.006 187 T N 0.915 115.606 114.554 0.229 0.000 2.922 187 T HA 0.451 4.802 4.350 0.003 0.000 0.285 187 T C -0.359 174.507 174.700 0.277 0.000 1.005 187 T CA -0.474 61.746 62.100 0.201 0.000 1.061 187 T CB 0.125 69.061 68.868 0.114 0.000 1.007 187 T HN 0.240 nan 8.240 nan 0.000 0.502 188 L N 2.751 124.135 121.223 0.270 0.000 2.349 188 L HA 0.818 5.160 4.340 0.003 0.000 0.278 188 L C -0.119 176.871 176.870 0.200 0.000 0.996 188 L CA -0.626 54.367 54.840 0.255 0.000 0.825 188 L CB 0.896 43.139 42.059 0.307 0.000 1.243 188 L HN 0.803 nan 8.230 nan 0.000 0.412 189 R N 3.479 124.005 120.500 0.044 0.000 2.837 189 R HA 0.730 5.072 4.340 0.003 0.000 0.271 189 R C -2.315 173.953 176.300 -0.054 0.000 0.993 189 R CA -0.486 55.680 56.100 0.110 0.000 0.931 189 R CB 1.505 31.875 30.300 0.117 0.000 1.206 189 R HN 0.687 nan 8.270 nan 0.000 0.474 190 W N 0.738 122.159 121.300 0.201 0.000 2.915 190 W HA 0.752 5.414 4.660 0.003 0.000 0.337 190 W C -0.544 176.083 176.519 0.179 0.000 1.102 190 W CA -0.557 56.904 57.345 0.194 0.000 1.224 190 W CB 2.137 31.718 29.460 0.201 0.000 1.416 190 W HN 0.496 nan 8.180 nan 0.000 0.503 191 L N 2.314 123.772 121.223 0.391 0.000 2.323 191 L HA 0.640 4.981 4.340 0.003 0.000 0.265 191 L C -0.486 176.356 176.870 -0.047 0.000 1.012 191 L CA -1.396 53.551 54.840 0.178 0.000 0.820 191 L CB 2.147 44.261 42.059 0.092 0.000 1.334 191 L HN 0.295 nan 8.230 nan 0.000 0.427 192 K N 2.083 122.345 120.400 -0.231 0.000 2.535 192 K HA 0.297 4.618 4.320 0.003 0.000 0.253 192 K C -0.597 175.805 176.600 -0.330 0.000 0.953 192 K CA -0.456 55.453 56.287 -0.629 0.000 0.863 192 K CB 0.672 32.598 32.500 -0.957 0.000 1.111 192 K HN 0.634 nan 8.250 nan 0.000 0.431 193 N N 3.458 121.974 118.700 -0.306 0.000 2.725 193 N HA -0.241 4.500 4.740 0.003 0.000 0.251 193 N C 0.592 176.052 175.510 -0.084 0.000 1.031 193 N CA 1.459 54.412 53.050 -0.161 0.000 0.720 193 N CB -1.206 37.198 38.487 -0.139 0.000 0.930 193 N HN 1.121 nan 8.380 nan 0.000 0.543 194 G N -2.403 106.358 108.800 -0.065 0.000 2.417 194 G HA2 -0.346 3.615 3.960 0.003 0.000 0.233 194 G HA3 -0.346 3.615 3.960 0.003 0.000 0.233 194 G C 0.352 175.258 174.900 0.010 0.000 1.103 194 G CA 1.653 46.741 45.100 -0.021 0.000 0.647 194 G HN 1.008 nan 8.290 nan 0.000 0.512 195 K N 0.747 121.159 120.400 0.020 0.000 2.102 195 K HA 0.855 5.177 4.320 0.003 0.000 0.244 195 K C 0.501 177.160 176.600 0.100 0.000 1.021 195 K CA 1.280 57.608 56.287 0.069 0.000 0.913 195 K CB -0.424 32.136 32.500 0.099 0.000 1.062 195 K HN 1.936 nan 8.250 nan 0.000 0.485 196 E N 0.049 120.328 120.200 0.132 0.000 2.398 196 E HA 0.492 4.844 4.350 0.003 0.000 0.263 196 E C -0.703 175.985 176.600 0.146 0.000 1.046 196 E CA -0.275 56.212 56.400 0.145 0.000 0.908 196 E CB 0.222 29.997 29.700 0.125 0.000 0.963 196 E HN 0.691 nan 8.360 nan 0.000 0.431 197 F N 1.180 121.084 119.950 -0.077 0.000 2.359 197 F HA 0.558 5.087 4.527 0.002 0.000 0.369 197 F C 0.591 176.291 175.800 -0.166 0.000 1.084 197 F CA -0.700 57.164 58.000 -0.226 0.000 1.096 197 F CB 0.409 39.404 39.000 -0.009 0.000 1.335 197 F HN 0.664 nan 8.300 nan 0.000 0.457 198 K N 6.116 126.009 120.400 -0.845 0.000 2.118 198 K HA 0.410 4.731 4.320 0.003 0.000 0.267 198 K C -2.315 174.024 176.600 -0.435 0.000 0.991 198 K CA -1.708 54.336 56.287 -0.405 0.000 0.916 198 K CB -0.083 32.365 32.500 -0.086 0.000 1.041 198 K HN 0.439 nan 8.250 nan 0.000 0.455 199 P HA -0.206 nan 4.420 nan 0.000 0.222 199 P C -0.211 176.961 177.300 -0.213 0.000 1.142 199 P CA 1.102 63.818 63.100 -0.640 0.000 0.788 199 P CB 0.250 31.497 31.700 -0.754 0.000 0.767 200 D N -1.658 118.718 120.400 -0.040 0.000 2.349 200 D HA -0.070 4.572 4.640 0.003 0.000 0.215 200 D C 1.261 177.647 176.300 0.144 0.000 1.016 200 D CA 0.400 54.428 54.000 0.046 0.000 0.870 200 D CB -0.666 40.162 40.800 0.046 0.000 0.917 200 D HN 0.296 nan 8.370 nan 0.000 0.524 201 H N 1.181 120.261 119.070 0.017 0.000 2.545 201 H HA 0.045 4.602 4.556 0.003 0.000 0.282 201 H C 0.572 176.034 175.328 0.223 0.000 1.020 201 H CA 0.725 56.871 56.048 0.163 0.000 1.243 201 H CB 0.131 30.099 29.762 0.342 0.000 1.377 201 H HN 0.276 nan 8.280 nan 0.000 0.581 202 R N -0.938 119.725 120.500 0.272 0.000 2.680 202 R HA 0.359 4.701 4.340 0.003 0.000 0.269 202 R C -1.309 175.070 176.300 0.131 0.000 1.026 202 R CA -0.833 55.407 56.100 0.234 0.000 0.889 202 R CB 1.055 31.570 30.300 0.358 0.000 1.241 202 R HN -0.098 nan 8.270 nan 0.000 0.463 203 I N 1.855 122.485 120.570 0.100 0.000 2.588 203 I HA 0.242 4.413 4.170 0.003 0.000 0.283 203 I C 1.207 177.356 176.117 0.054 0.000 1.119 203 I CA 1.330 62.665 61.300 0.058 0.000 1.419 203 I CB 1.022 39.049 38.000 0.046 0.000 1.394 203 I HN 1.128 nan 8.210 nan 0.000 0.562 204 G N 3.575 112.391 108.800 0.026 0.000 2.317 204 G HA2 -0.116 3.845 3.960 0.003 0.000 0.227 204 G HA3 -0.116 3.845 3.960 0.003 0.000 0.227 204 G C 0.736 175.637 174.900 0.001 0.000 1.042 204 G CA -0.083 45.026 45.100 0.015 0.000 0.623 204 G HN 1.573 nan 8.290 nan 0.000 0.509 205 G N -0.507 108.302 108.800 0.015 0.000 2.512 205 G HA2 0.380 4.342 3.960 0.003 0.000 0.254 205 G HA3 0.380 4.342 3.960 0.003 0.000 0.254 205 G C 0.011 174.934 174.900 0.038 0.000 1.199 205 G CA 1.449 46.513 45.100 -0.060 0.000 0.941 205 G HN 2.598 nan 8.290 nan 0.000 0.569 206 Y N -3.216 117.012 120.300 -0.121 0.000 2.554 206 Y HA 0.744 5.296 4.550 0.002 0.000 0.338 206 Y C -0.484 175.338 175.900 -0.131 0.000 1.247 206 Y CA 0.108 58.131 58.100 -0.127 0.000 1.255 206 Y CB -0.126 38.256 38.460 -0.130 0.000 1.346 206 Y HN 1.729 nan 8.280 nan 0.000 0.481 207 K N 1.271 121.740 120.400 0.114 0.000 2.123 207 K HA 0.942 5.263 4.320 0.003 0.000 0.248 207 K C -1.477 175.157 176.600 0.056 0.000 0.969 207 K CA -0.384 55.921 56.287 0.031 0.000 0.882 207 K CB 1.912 34.395 32.500 -0.028 0.000 1.080 207 K HN 1.045 nan 8.250 nan 0.000 0.441 208 V N 1.478 121.357 119.914 -0.059 0.000 2.380 208 V HA 0.605 4.727 4.120 0.003 0.000 0.286 208 V C 0.337 176.174 176.094 -0.429 0.000 1.015 208 V CA -0.929 61.234 62.300 -0.227 0.000 0.834 208 V CB 0.984 32.616 31.823 -0.319 0.000 1.009 208 V HN 1.050 nan 8.190 nan 0.000 0.428 209 R N 2.839 123.187 120.500 -0.254 0.000 2.325 209 R HA 0.359 4.700 4.340 0.003 0.000 0.323 209 R C 0.310 176.452 176.300 -0.263 0.000 1.177 209 R CA -0.168 55.819 56.100 -0.187 0.000 1.018 209 R CB -0.943 29.310 30.300 -0.079 0.000 1.070 209 R HN 0.815 nan 8.270 nan 0.000 0.495 210 Y N 1.304 121.533 120.300 -0.117 0.000 2.384 210 Y HA -0.164 4.387 4.550 0.003 0.000 0.289 210 Y C 2.645 178.246 175.900 -0.499 0.000 1.152 210 Y CA 1.850 59.767 58.100 -0.306 0.000 1.258 210 Y CB -0.109 38.203 38.460 -0.247 0.000 0.979 210 Y HN 0.712 nan 8.280 nan 0.000 0.549 211 A N -0.678 122.053 122.820 -0.150 0.000 1.968 211 A HA -0.088 4.234 4.320 0.003 0.000 0.217 211 A C 1.836 179.348 177.584 -0.120 0.000 1.169 211 A CA 1.783 53.738 52.037 -0.136 0.000 0.638 211 A CB -0.679 18.308 19.000 -0.023 0.000 0.812 211 A HN 0.327 nan 8.150 nan 0.000 0.446 212 T N -2.751 111.757 114.554 -0.076 0.000 3.176 212 T HA 0.201 4.552 4.350 0.003 0.000 0.263 212 T C -0.370 174.461 174.700 0.218 0.000 1.021 212 T CA -0.381 61.775 62.100 0.093 0.000 0.905 212 T CB -0.670 68.241 68.868 0.073 0.000 1.057 212 T HN 0.587 nan 8.240 nan 0.000 0.558 213 W N 2.813 124.190 121.300 0.128 0.000 6.554 213 W HA -0.252 4.409 4.660 0.002 0.000 0.398 213 W C 0.350 177.024 176.519 0.259 0.000 1.492 213 W CA 0.291 57.745 57.345 0.182 0.000 1.078 213 W CB -2.489 27.072 29.460 0.168 0.000 2.653 213 W HN 0.424 nan 8.180 nan 0.000 1.591 214 S N -0.856 115.016 115.700 0.288 0.000 2.627 214 S HA 0.837 5.309 4.470 0.003 0.000 0.283 214 S C -0.747 173.897 174.600 0.074 0.000 1.127 214 S CA -1.284 57.069 58.200 0.255 0.000 0.863 214 S CB 3.050 66.317 63.200 0.111 0.000 1.121 214 S HN 0.343 nan 8.310 nan 0.000 0.479 215 I N 0.997 121.464 120.570 -0.171 0.000 2.509 215 I HA 0.610 4.782 4.170 0.003 0.000 0.293 215 I C -1.785 174.106 176.117 -0.376 0.000 1.020 215 I CA -1.524 59.534 61.300 -0.404 0.000 1.088 215 I CB 1.117 38.492 38.000 -1.041 0.000 1.267 215 I HN 0.726 nan 8.210 nan 0.000 0.430 216 I N 7.953 128.380 120.570 -0.237 0.000 2.410 216 I HA 0.365 4.536 4.170 0.003 0.000 0.286 216 I C -0.732 175.290 176.117 -0.158 0.000 1.009 216 I CA -0.517 60.650 61.300 -0.222 0.000 1.111 216 I CB 1.807 39.724 38.000 -0.140 0.000 1.262 216 I HN 0.497 nan 8.210 nan 0.000 0.443 217 M N 5.177 124.634 119.600 -0.238 0.000 2.043 217 M HA 0.336 4.818 4.480 0.003 0.000 0.322 217 M C -1.011 175.210 176.300 -0.131 0.000 0.962 217 M CA -0.704 54.512 55.300 -0.140 0.000 0.927 217 M CB 1.247 33.734 32.600 -0.188 0.000 1.466 217 M HN 0.385 nan 8.290 nan 0.000 0.412 218 D N 1.505 121.862 120.400 -0.071 0.000 2.357 218 D HA 0.072 4.713 4.640 0.003 0.000 0.242 218 D C 0.352 176.624 176.300 -0.046 0.000 1.153 218 D CA 0.619 54.581 54.000 -0.063 0.000 0.918 218 D CB 0.845 41.619 40.800 -0.042 0.000 1.181 218 D HN 0.680 nan 8.370 nan 0.000 0.435 219 S N 0.172 115.845 115.700 -0.045 0.000 3.242 219 S HA -0.134 4.337 4.470 0.003 0.000 0.357 219 S C -0.078 174.510 174.600 -0.020 0.000 0.897 219 S CA 0.031 58.214 58.200 -0.028 0.000 1.349 219 S CB -1.246 61.947 63.200 -0.012 0.000 0.981 219 S HN 0.447 nan 8.310 nan 0.000 0.558 220 V N 3.141 123.032 119.914 -0.039 0.000 2.732 220 V HA 0.907 5.029 4.120 0.003 0.000 0.297 220 V C 0.610 176.703 176.094 -0.002 0.000 1.060 220 V CA 0.027 62.310 62.300 -0.029 0.000 1.038 220 V CB 1.484 33.265 31.823 -0.071 0.000 1.003 220 V HN 1.266 nan 8.190 nan 0.000 0.481 221 V N -0.548 119.378 119.914 0.021 0.000 3.159 221 V HA 0.585 4.706 4.120 0.003 0.000 0.308 221 V C -2.109 174.010 176.094 0.042 0.000 1.190 221 V CA -1.981 60.336 62.300 0.029 0.000 1.037 221 V CB 1.175 33.017 31.823 0.032 0.000 1.060 221 V HN 0.528 nan 8.190 nan 0.000 0.437 222 P HA -0.272 nan 4.420 nan 0.000 0.219 222 P C 1.930 179.264 177.300 0.057 0.000 1.158 222 P CA 2.917 66.045 63.100 0.046 0.000 0.895 222 P CB -0.009 31.715 31.700 0.039 0.000 0.792 223 S N -1.701 114.034 115.700 0.058 0.000 2.440 223 S HA -0.189 4.283 4.470 0.003 0.000 0.238 223 S C 1.580 176.236 174.600 0.093 0.000 1.010 223 S CA 1.507 59.748 58.200 0.068 0.000 0.972 223 S CB -1.100 62.142 63.200 0.068 0.000 0.774 223 S HN 0.130 nan 8.310 nan 0.000 0.501 224 D N 1.817 122.281 120.400 0.106 0.000 2.317 224 D HA 0.150 4.792 4.640 0.003 0.000 0.211 224 D C 1.143 177.558 176.300 0.192 0.000 0.966 224 D CA 0.998 55.091 54.000 0.155 0.000 0.876 224 D CB -0.474 40.397 40.800 0.119 0.000 0.927 224 D HN 0.731 nan 8.370 nan 0.000 0.519 225 K N 1.039 121.519 120.400 0.133 0.000 2.527 225 K HA 0.434 4.756 4.320 0.003 0.000 0.278 225 K C 0.766 177.453 176.600 0.145 0.000 0.981 225 K CA 0.668 57.042 56.287 0.144 0.000 1.009 225 K CB -0.091 32.462 32.500 0.089 0.000 0.895 225 K HN 0.313 nan 8.250 nan 0.000 0.493 226 G N 0.626 109.537 108.800 0.184 0.000 2.369 226 G HA2 0.187 4.148 3.960 0.003 0.000 0.293 226 G HA3 0.187 4.148 3.960 0.003 0.000 0.293 226 G C -1.597 173.348 174.900 0.074 0.000 1.301 226 G CA -0.735 44.392 45.100 0.045 0.000 0.913 226 G HN 0.771 nan 8.290 nan 0.000 0.540 227 N N -0.018 118.618 118.700 -0.107 0.000 2.472 227 N HA 0.508 5.249 4.740 0.003 0.000 0.277 227 N C -1.374 173.990 175.510 -0.245 0.000 1.081 227 N CA 0.224 53.232 53.050 -0.071 0.000 0.973 227 N CB 1.098 39.531 38.487 -0.090 0.000 1.105 227 N HN 0.383 nan 8.380 nan 0.000 0.470 228 Y N 0.192 120.445 120.300 -0.079 0.000 2.341 228 Y HA 0.304 4.855 4.550 0.003 0.000 0.338 228 Y C 0.326 176.328 175.900 0.170 0.000 0.965 228 Y CA -0.566 57.538 58.100 0.007 0.000 1.108 228 Y CB 1.730 40.157 38.460 -0.055 0.000 1.180 228 Y HN 0.248 nan 8.280 nan 0.000 0.458 229 T N 3.257 118.029 114.554 0.363 0.000 2.792 229 T HA 0.445 4.796 4.350 0.003 0.000 0.280 229 T C -0.456 174.302 174.700 0.096 0.000 0.990 229 T CA -0.710 61.517 62.100 0.211 0.000 0.960 229 T CB 0.173 69.070 68.868 0.047 0.000 0.939 229 T HN 0.774 nan 8.240 nan 0.000 0.439 230 c N 2.945 121.305 118.600 -0.399 0.000 2.370 230 c HA 0.863 5.434 4.570 0.003 0.000 0.354 230 c C -0.106 173.768 174.090 -0.359 0.000 1.218 230 c CA -1.044 54.613 56.329 -1.120 0.000 2.154 230 c CB -0.813 40.755 42.510 -1.570 0.000 2.391 230 c HN 0.874 nan 8.230 nan 0.000 0.540 231 I N 2.724 123.120 120.570 -0.290 0.000 2.468 231 I HA 0.394 4.566 4.170 0.003 0.000 0.285 231 I C -0.717 175.385 176.117 -0.026 0.000 1.039 231 I CA -0.324 60.926 61.300 -0.082 0.000 1.074 231 I CB 1.840 39.818 38.000 -0.038 0.000 1.228 231 I HN 0.563 nan 8.210 nan 0.000 0.436 232 V N 6.666 126.581 119.914 0.002 0.000 2.459 232 V HA 0.558 4.679 4.120 0.003 0.000 0.295 232 V C -0.291 175.795 176.094 -0.014 0.000 1.029 232 V CA -0.319 62.003 62.300 0.038 0.000 0.874 232 V CB 1.743 33.545 31.823 -0.035 0.000 0.985 232 V HN 0.880 nan 8.190 nan 0.000 0.438 233 E N 3.768 123.992 120.200 0.041 0.000 2.401 233 E HA 0.614 4.966 4.350 0.003 0.000 0.280 233 E C -1.609 175.023 176.600 0.053 0.000 1.039 233 E CA -1.050 55.362 56.400 0.020 0.000 0.814 233 E CB 2.216 31.919 29.700 0.006 0.000 1.275 233 E HN 0.636 nan 8.360 nan 0.000 0.448 234 N N -0.867 117.860 118.700 0.044 0.000 3.278 234 N HA 0.290 5.032 4.740 0.003 0.000 0.307 234 N C 0.573 176.076 175.510 -0.010 0.000 1.551 234 N CA -0.101 52.982 53.050 0.056 0.000 0.794 234 N CB -0.129 38.433 38.487 0.126 0.000 1.770 234 N HN 0.602 nan 8.380 nan 0.000 0.612 235 E N -1.152 118.999 120.200 -0.082 0.000 2.396 235 E HA -0.097 4.255 4.350 0.003 0.000 0.200 235 E C 0.165 176.412 176.600 -0.589 0.000 1.023 235 E CA 1.329 57.520 56.400 -0.350 0.000 0.857 235 E CB -1.122 28.284 29.700 -0.490 0.000 0.775 235 E HN 0.593 nan 8.360 nan 0.000 0.525 236 Y N -1.548 118.746 120.300 -0.010 0.000 2.557 236 Y HA 0.505 5.057 4.550 0.003 0.000 0.247 236 Y C 1.161 177.041 175.900 -0.033 0.000 1.164 236 Y CA 0.128 58.216 58.100 -0.021 0.000 1.218 236 Y CB 1.598 40.045 38.460 -0.022 0.000 1.210 236 Y HN 0.443 nan 8.280 nan 0.000 0.529 237 G N -0.568 108.267 108.800 0.057 0.000 2.328 237 G HA2 0.366 4.327 3.960 0.003 0.000 0.299 237 G HA3 0.366 4.327 3.960 0.003 0.000 0.299 237 G C -1.759 173.128 174.900 -0.022 0.000 1.435 237 G CA -0.634 44.472 45.100 0.010 0.000 0.865 237 G HN -0.060 nan 8.290 nan 0.000 0.601 238 S N -0.584 115.084 115.700 -0.052 0.000 2.614 238 S HA 0.739 5.210 4.470 0.003 0.000 0.275 238 S C -0.370 174.162 174.600 -0.113 0.000 1.161 238 S CA -0.399 57.760 58.200 -0.069 0.000 0.969 238 S CB 0.610 63.787 63.200 -0.038 0.000 1.059 238 S HN 1.500 nan 8.310 nan 0.000 0.482 239 I N 1.942 122.400 120.570 -0.186 0.000 3.067 239 I HA 0.867 5.039 4.170 0.003 0.000 0.312 239 I C -0.852 175.212 176.117 -0.088 0.000 1.073 239 I CA -1.139 60.012 61.300 -0.249 0.000 1.016 239 I CB 2.257 39.856 38.000 -0.668 0.000 1.227 239 I HN 0.772 nan 8.210 nan 0.000 0.456 240 N N 0.217 118.983 118.700 0.110 0.000 2.825 240 N HA 0.609 5.350 4.740 0.003 0.000 0.253 240 N C -1.427 174.340 175.510 0.428 0.000 1.426 240 N CA -0.779 52.411 53.050 0.232 0.000 0.851 240 N CB 1.319 39.853 38.487 0.079 0.000 1.470 240 N HN 0.926 nan 8.380 nan 0.000 0.517 241 H N -1.837 117.284 119.070 0.084 0.000 3.079 241 H HA 0.652 5.209 4.556 0.003 0.000 0.356 241 H C -1.727 173.482 175.328 -0.198 0.000 1.221 241 H CA -0.261 55.716 56.048 -0.120 0.000 1.185 241 H CB 2.099 31.631 29.762 -0.383 0.000 1.882 241 H HN 0.712 nan 8.280 nan 0.000 0.543 242 T N 3.896 117.962 114.554 -0.812 0.000 2.861 242 T HA 0.389 4.740 4.350 0.003 0.000 0.287 242 T C -1.250 173.036 174.700 -0.690 0.000 1.003 242 T CA -0.489 61.311 62.100 -0.500 0.000 0.977 242 T CB 0.487 69.195 68.868 -0.267 0.000 0.996 242 T HN 0.341 nan 8.240 nan 0.000 0.448 243 Y N 0.959 121.053 120.300 -0.343 0.000 2.409 243 Y HA 0.590 5.142 4.550 0.003 0.000 0.339 243 Y C 0.715 176.477 175.900 -0.231 0.000 1.033 243 Y CA -0.954 56.901 58.100 -0.408 0.000 1.094 243 Y CB 1.217 39.081 38.460 -0.994 0.000 1.210 243 Y HN 0.686 nan 8.280 nan 0.000 0.456 244 Q N 3.047 122.893 119.800 0.077 0.000 2.230 244 Q HA 0.696 5.038 4.340 0.003 0.000 0.253 244 Q C -1.665 174.463 176.000 0.213 0.000 0.919 244 Q CA -0.801 55.074 55.803 0.121 0.000 0.908 244 Q CB 1.814 30.605 28.738 0.089 0.000 1.245 244 Q HN 0.814 nan 8.270 nan 0.000 0.437 245 L N 1.907 123.281 121.223 0.252 0.000 2.376 245 L HA 0.632 4.974 4.340 0.003 0.000 0.275 245 L C -1.560 175.416 176.870 0.176 0.000 0.987 245 L CA -0.701 54.297 54.840 0.264 0.000 0.828 245 L CB 2.282 44.499 42.059 0.262 0.000 1.249 245 L HN 0.882 nan 8.230 nan 0.000 0.409 246 D N 3.102 123.586 120.400 0.139 0.000 2.481 246 D HA 0.609 5.251 4.640 0.003 0.000 0.244 246 D C -1.358 174.984 176.300 0.069 0.000 1.057 246 D CA -0.182 53.874 54.000 0.094 0.000 0.848 246 D CB 2.509 43.357 40.800 0.080 0.000 1.388 246 D HN 0.182 nan 8.370 nan 0.000 0.475 247 V N 2.953 122.900 119.914 0.054 0.000 2.604 247 V HA 0.600 4.721 4.120 0.003 0.000 0.305 247 V C -0.488 175.627 176.094 0.035 0.000 1.043 247 V CA -0.823 61.499 62.300 0.036 0.000 0.888 247 V CB 1.968 33.809 31.823 0.031 0.000 0.995 247 V HN 0.450 nan 8.190 nan 0.000 0.429 248 V N 3.229 123.160 119.914 0.028 0.000 2.483 248 V HA 0.384 4.505 4.120 0.003 0.000 0.297 248 V C -0.235 175.878 176.094 0.031 0.000 1.027 248 V CA -0.758 61.562 62.300 0.033 0.000 0.855 248 V CB 1.861 33.702 31.823 0.030 0.000 0.995 248 V HN 0.946 nan 8.190 nan 0.000 0.424 249 E N 4.730 124.955 120.200 0.041 0.000 2.217 249 E HA 0.331 4.682 4.350 0.003 0.000 0.279 249 E C -0.431 176.203 176.600 0.057 0.000 1.068 249 E CA -0.587 55.840 56.400 0.045 0.000 0.882 249 E CB 0.827 30.557 29.700 0.049 0.000 1.039 249 E HN 0.354 nan 8.360 nan 0.000 0.418 250 R N 1.637 122.160 120.500 0.039 0.000 2.457 250 R HA 0.434 4.775 4.340 0.003 0.000 0.284 250 R C 0.015 176.336 176.300 0.035 0.000 1.024 250 R CA -0.548 55.569 56.100 0.029 0.000 1.025 250 R CB 1.153 31.450 30.300 -0.006 0.000 1.063 250 R HN 0.616 nan 8.270 nan 0.000 0.493 251 S N 3.736 119.460 115.700 0.040 0.000 2.399 251 S HA 0.335 4.807 4.470 0.003 0.000 0.215 251 S C -2.048 172.425 174.600 -0.213 0.000 1.456 251 S CA -1.418 56.800 58.200 0.029 0.000 1.199 251 S CB 0.626 64.029 63.200 0.338 0.000 1.063 251 S HN 0.234 nan 8.310 nan 0.000 0.476 252 P HA 0.276 nan 4.420 nan 0.000 0.231 252 P C -1.051 175.885 177.300 -0.607 0.000 1.811 252 P CA 0.166 63.014 63.100 -0.421 0.000 1.051 252 P CB -0.340 31.202 31.700 -0.264 0.000 1.951 253 H N 1.104 120.199 119.070 0.042 0.000 2.949 253 H HA 0.346 4.903 4.556 0.002 0.000 0.356 253 H C 0.854 176.201 175.328 0.032 0.000 1.212 253 H CA -0.821 55.251 56.048 0.041 0.000 1.136 253 H CB 1.630 31.428 29.762 0.060 0.000 1.869 253 H HN 0.225 nan 8.280 nan 0.000 0.556 254 R N 0.994 121.586 120.500 0.153 0.000 2.801 254 R HA 0.243 4.585 4.340 0.003 0.000 0.273 254 R C -2.749 173.604 176.300 0.089 0.000 1.080 254 R CA -1.358 54.791 56.100 0.082 0.000 1.197 254 R CB -1.031 29.305 30.300 0.061 0.000 1.109 254 R HN 0.219 nan 8.270 nan 0.000 0.535 255 P HA 0.124 nan 4.420 nan 0.000 0.269 255 P C -0.533 176.796 177.300 0.049 0.000 1.217 255 P CA 0.170 63.287 63.100 0.027 0.000 0.783 255 P CB 0.358 32.043 31.700 -0.024 0.000 0.898 256 I N 1.732 122.351 120.570 0.082 0.000 2.406 256 I HA 0.294 4.466 4.170 0.003 0.000 0.290 256 I C -0.164 175.954 176.117 0.001 0.000 0.999 256 I CA -0.642 60.698 61.300 0.068 0.000 1.124 256 I CB 1.036 39.119 38.000 0.138 0.000 1.289 256 I HN 0.049 nan 8.210 nan 0.000 0.441 257 L N 4.971 126.127 121.223 -0.112 0.000 2.322 257 L HA 0.387 4.729 4.340 0.003 0.000 0.279 257 L C 0.028 176.877 176.870 -0.035 0.000 1.036 257 L CA -0.880 53.814 54.840 -0.244 0.000 0.807 257 L CB 1.481 43.032 42.059 -0.846 0.000 1.226 257 L HN 0.520 nan 8.230 nan 0.000 0.433 258 Q N 2.499 122.315 119.800 0.027 0.000 2.271 258 Q HA 0.275 4.617 4.340 0.003 0.000 0.273 258 Q C -0.217 175.921 176.000 0.229 0.000 1.051 258 Q CA -0.045 55.825 55.803 0.112 0.000 0.901 258 Q CB 1.141 29.931 28.738 0.088 0.000 1.174 258 Q HN 0.602 nan 8.270 nan 0.000 0.385 259 A N 3.541 126.487 122.820 0.211 0.000 2.561 259 A HA 0.432 4.753 4.320 0.003 0.000 0.234 259 A C 1.313 178.956 177.584 0.099 0.000 1.055 259 A CA 0.654 52.775 52.037 0.141 0.000 0.756 259 A CB -0.583 18.444 19.000 0.045 0.000 0.986 259 A HN 1.591 nan 8.150 nan 0.000 0.505 260 G N 0.633 109.465 108.800 0.053 0.000 2.268 260 G HA2 -0.193 3.768 3.960 0.003 0.000 0.240 260 G HA3 -0.193 3.768 3.960 0.003 0.000 0.240 260 G C 0.069 175.053 174.900 0.139 0.000 1.010 260 G CA 0.309 45.453 45.100 0.073 0.000 0.618 260 G HN 0.924 nan 8.290 nan 0.000 0.516 261 L N 2.817 124.165 121.223 0.208 0.000 2.307 261 L HA 0.507 4.848 4.340 0.003 0.000 0.284 261 L C -1.820 175.224 176.870 0.290 0.000 1.023 261 L CA -2.267 52.716 54.840 0.237 0.000 0.810 261 L CB 2.050 44.227 42.059 0.196 0.000 1.231 261 L HN -0.004 nan 8.230 nan 0.000 0.423 262 P HA 0.258 nan 4.420 nan 0.000 0.276 262 P C -1.107 176.366 177.300 0.288 0.000 1.252 262 P CA -0.414 62.896 63.100 0.350 0.000 0.802 262 P CB 1.586 33.567 31.700 0.469 0.000 1.035 263 A N 1.891 124.898 122.820 0.311 0.000 2.320 263 A HA 0.462 4.784 4.320 0.003 0.000 0.334 263 A C 0.157 177.931 177.584 0.316 0.000 1.147 263 A CA -0.747 51.436 52.037 0.244 0.000 0.820 263 A CB 0.065 19.167 19.000 0.170 0.000 1.218 263 A HN 0.520 nan 8.150 nan 0.000 0.482 264 N N 1.394 120.250 118.700 0.260 0.000 2.374 264 N HA 0.202 4.943 4.740 0.003 0.000 0.241 264 N C -0.461 175.204 175.510 0.257 0.000 1.262 264 N CA 0.599 53.832 53.050 0.306 0.000 0.880 264 N CB 0.236 38.869 38.487 0.244 0.000 1.105 264 N HN 0.523 nan 8.380 nan 0.000 0.438 265 K N 0.379 120.945 120.400 0.277 0.000 2.527 265 K HA 0.406 4.727 4.320 0.003 0.000 0.260 265 K C -1.183 175.509 176.600 0.154 0.000 0.937 265 K CA -0.597 55.772 56.287 0.137 0.000 0.826 265 K CB 2.157 34.646 32.500 -0.020 0.000 1.359 265 K HN 0.397 nan 8.250 nan 0.000 0.434 266 T N 1.377 115.988 114.554 0.095 0.000 2.848 266 T HA 0.569 4.921 4.350 0.003 0.000 0.285 266 T C -0.577 174.149 174.700 0.044 0.000 0.995 266 T CA -0.709 61.453 62.100 0.104 0.000 0.970 266 T CB 1.394 70.324 68.868 0.103 0.000 0.976 266 T HN 0.445 nan 8.240 nan 0.000 0.441 267 V N -0.220 119.716 119.914 0.037 0.000 3.181 267 V HA 1.041 5.162 4.120 0.003 0.000 0.308 267 V C -0.495 175.593 176.094 -0.009 0.000 1.214 267 V CA -1.586 60.709 62.300 -0.008 0.000 1.053 267 V CB 1.408 33.200 31.823 -0.053 0.000 1.069 267 V HN 1.014 nan 8.190 nan 0.000 0.441 268 A N 1.287 124.086 122.820 -0.034 0.000 2.293 268 A HA 0.780 5.101 4.320 0.003 0.000 0.302 268 A C -0.044 177.474 177.584 -0.109 0.000 1.119 268 A CA -0.785 51.221 52.037 -0.052 0.000 0.823 268 A CB 0.398 19.375 19.000 -0.038 0.000 1.097 268 A HN 1.064 nan 8.150 nan 0.000 0.491 269 L N 1.387 122.501 121.223 -0.182 0.000 2.578 269 L HA 0.241 4.583 4.340 0.003 0.000 0.279 269 L C 1.576 178.353 176.870 -0.155 0.000 1.227 269 L CA 1.664 56.345 54.840 -0.264 0.000 0.900 269 L CB 0.048 41.877 42.059 -0.382 0.000 1.144 269 L HN 1.260 nan 8.230 nan 0.000 0.496 270 G N 1.820 110.538 108.800 -0.137 0.000 2.258 270 G HA2 -0.265 3.696 3.960 0.003 0.000 0.233 270 G HA3 -0.265 3.696 3.960 0.003 0.000 0.233 270 G C 0.405 175.259 174.900 -0.076 0.000 1.006 270 G CA 0.076 45.120 45.100 -0.093 0.000 0.620 270 G HN 0.558 nan 8.290 nan 0.000 0.511 271 S N 1.933 117.585 115.700 -0.080 0.000 2.562 271 S HA 0.436 4.907 4.470 0.003 0.000 0.281 271 S C 0.474 175.031 174.600 -0.071 0.000 1.333 271 S CA -0.287 57.871 58.200 -0.070 0.000 1.052 271 S CB 0.662 63.818 63.200 -0.073 0.000 0.884 271 S HN 0.507 nan 8.310 nan 0.000 0.506 272 N N 0.929 119.597 118.700 -0.054 0.000 2.493 272 N HA 0.551 5.292 4.740 0.003 0.000 0.275 272 N C -0.450 175.010 175.510 -0.085 0.000 1.186 272 N CA -0.495 52.540 53.050 -0.026 0.000 0.978 272 N CB 1.456 39.980 38.487 0.062 0.000 1.184 272 N HN 0.426 nan 8.380 nan 0.000 0.487 273 V N -1.008 118.840 119.914 -0.109 0.000 3.114 273 V HA 0.555 4.677 4.120 0.003 0.000 0.308 273 V C -1.486 174.358 176.094 -0.416 0.000 1.168 273 V CA -0.618 61.496 62.300 -0.310 0.000 1.015 273 V CB 2.414 33.980 31.823 -0.428 0.000 1.050 273 V HN 0.690 nan 8.190 nan 0.000 0.433 274 E N 3.561 123.412 120.200 -0.583 0.000 2.275 274 E HA 0.545 4.897 4.350 0.003 0.000 0.270 274 E C -1.990 174.259 176.600 -0.585 0.000 0.882 274 E CA -0.316 55.748 56.400 -0.561 0.000 0.758 274 E CB 2.487 31.885 29.700 -0.504 0.000 1.195 274 E HN 0.602 nan 8.360 nan 0.000 0.419 275 F N 1.968 121.723 119.950 -0.326 0.000 2.492 275 F HA 0.518 5.046 4.527 0.003 0.000 0.327 275 F C 0.299 176.064 175.800 -0.060 0.000 1.079 275 F CA -0.661 57.229 58.000 -0.184 0.000 0.967 275 F CB 1.258 40.110 39.000 -0.246 0.000 1.169 275 F HN 0.196 nan 8.300 nan 0.000 0.472 276 M N 2.330 122.142 119.600 0.355 0.000 2.644 276 M HA 0.603 5.084 4.480 0.003 0.000 0.316 276 M C -1.241 175.339 176.300 0.466 0.000 1.200 276 M CA -0.684 54.817 55.300 0.336 0.000 0.944 276 M CB 2.236 34.946 32.600 0.183 0.000 1.691 276 M HN 0.614 nan 8.290 nan 0.000 0.471 277 c N 1.569 120.384 118.600 0.358 0.000 2.752 277 c HA 0.488 5.060 4.570 0.003 0.000 0.360 277 c C -1.269 172.882 174.090 0.101 0.000 1.081 277 c CA -0.814 55.624 56.329 0.182 0.000 1.272 277 c CB 1.596 44.111 42.510 0.009 0.000 1.754 277 c HN 0.833 nan 8.230 nan 0.000 0.483 278 K N 4.563 124.995 120.400 0.053 0.000 2.307 278 K HA 0.720 5.042 4.320 0.003 0.000 0.263 278 K C -1.058 175.546 176.600 0.008 0.000 0.973 278 K CA -0.207 56.108 56.287 0.047 0.000 0.846 278 K CB 1.735 34.275 32.500 0.066 0.000 1.100 278 K HN 0.631 nan 8.250 nan 0.000 0.438 279 V N 4.290 124.210 119.914 0.010 0.000 2.715 279 V HA 0.423 4.544 4.120 0.003 0.000 0.310 279 V C -0.985 175.146 176.094 0.062 0.000 1.054 279 V CA -1.075 61.223 62.300 -0.004 0.000 0.928 279 V CB 1.703 33.490 31.823 -0.060 0.000 1.007 279 V HN 0.680 nan 8.190 nan 0.000 0.437 280 Y N 2.315 122.603 120.300 -0.020 0.000 2.391 280 Y HA 0.755 5.306 4.550 0.002 0.000 0.341 280 Y C -0.352 175.552 175.900 0.006 0.000 0.965 280 Y CA -0.290 57.810 58.100 -0.000 0.000 1.067 280 Y CB 2.113 40.579 38.460 0.010 0.000 1.199 280 Y HN 0.660 nan 8.280 nan 0.000 0.450 281 S N 4.842 119.931 115.700 -1.019 0.000 2.584 281 S HA 0.139 4.611 4.470 0.003 0.000 0.280 281 S C -0.315 173.891 174.600 -0.657 0.000 1.162 281 S CA -0.576 57.238 58.200 -0.643 0.000 0.951 281 S CB 0.874 63.922 63.200 -0.254 0.000 1.108 281 S HN 0.965 nan 8.310 nan 0.000 0.464 282 D N 3.696 123.832 120.400 -0.440 0.000 2.077 282 D HA 0.060 4.702 4.640 0.003 0.000 0.193 282 D C -1.269 174.939 176.300 -0.154 0.000 0.989 282 D CA 1.296 55.162 54.000 -0.223 0.000 0.831 282 D CB -0.821 39.942 40.800 -0.061 0.000 0.979 282 D HN 0.535 nan 8.370 nan 0.000 0.449 283 P HA 0.079 nan 4.420 nan 0.000 0.274 283 P C -0.416 176.833 177.300 -0.084 0.000 1.237 283 P CA -0.240 62.812 63.100 -0.080 0.000 0.793 283 P CB 0.408 32.073 31.700 -0.059 0.000 0.977 284 Q N 2.284 122.051 119.800 -0.056 0.000 2.262 284 Q HA 0.066 4.408 4.340 0.003 0.000 0.298 284 Q C -1.696 174.288 176.000 -0.027 0.000 1.083 284 Q CA -0.423 55.355 55.803 -0.042 0.000 0.962 284 Q CB -0.421 28.306 28.738 -0.017 0.000 1.104 284 Q HN 0.397 nan 8.270 nan 0.000 0.376 285 P HA 0.163 nan 4.420 nan 0.000 0.286 285 P C -0.871 176.444 177.300 0.024 0.000 1.261 285 P CA -0.337 62.750 63.100 -0.021 0.000 0.821 285 P CB 1.270 32.931 31.700 -0.066 0.000 1.013 286 H N 2.717 121.758 119.070 -0.048 0.000 2.551 286 H HA 0.407 4.965 4.556 0.002 0.000 0.321 286 H C -1.052 174.244 175.328 -0.053 0.000 1.028 286 H CA -0.706 55.318 56.048 -0.039 0.000 1.215 286 H CB 0.757 30.499 29.762 -0.032 0.000 1.414 286 H HN 0.187 nan 8.280 nan 0.000 0.480 287 I N 4.681 124.969 120.570 -0.470 0.000 2.377 287 I HA 0.202 4.373 4.170 0.003 0.000 0.293 287 I C -0.210 175.680 176.117 -0.377 0.000 0.987 287 I CA -0.130 60.958 61.300 -0.353 0.000 1.185 287 I CB 1.711 39.575 38.000 -0.227 0.000 1.341 287 I HN 0.548 nan 8.210 nan 0.000 0.455 288 Q N 4.290 123.917 119.800 -0.290 0.000 2.359 288 Q HA 0.429 4.771 4.340 0.003 0.000 0.274 288 Q C -1.787 174.109 176.000 -0.174 0.000 1.074 288 Q CA -0.765 54.953 55.803 -0.142 0.000 0.810 288 Q CB 2.546 31.250 28.738 -0.055 0.000 1.342 288 Q HN 0.503 nan 8.270 nan 0.000 0.427 289 W N 2.858 124.154 121.300 -0.007 0.000 2.520 289 W HA 0.574 5.235 4.660 0.002 0.000 0.323 289 W C -0.826 175.703 176.519 0.017 0.000 1.062 289 W CA -0.365 56.996 57.345 0.027 0.000 1.215 289 W CB 1.030 30.529 29.460 0.065 0.000 1.340 289 W HN 0.326 nan 8.180 nan 0.000 0.516 290 L N 3.616 124.970 121.223 0.217 0.000 2.362 290 L HA 0.513 4.854 4.340 0.003 0.000 0.275 290 L C -0.192 176.673 176.870 -0.008 0.000 0.998 290 L CA -1.415 53.453 54.840 0.046 0.000 0.820 290 L CB 1.580 43.569 42.059 -0.116 0.000 1.270 290 L HN 0.147 nan 8.230 nan 0.000 0.415 291 K N 2.043 122.372 120.400 -0.118 0.000 2.156 291 K HA 0.373 4.695 4.320 0.003 0.000 0.271 291 K C -0.571 175.856 176.600 -0.288 0.000 0.995 291 K CA -0.246 55.831 56.287 -0.349 0.000 0.890 291 K CB 0.698 33.007 32.500 -0.318 0.000 1.073 291 K HN 0.408 nan 8.250 nan 0.000 0.454 292 H N 4.063 122.939 119.070 -0.324 0.000 2.525 292 H HA 0.360 4.917 4.556 0.002 0.000 0.339 292 H C 0.059 175.318 175.328 -0.115 0.000 1.109 292 H CA -0.212 55.745 56.048 -0.153 0.000 1.352 292 H CB 0.932 30.624 29.762 -0.118 0.000 1.461 292 H HN 0.455 nan 8.280 nan 0.000 0.533 305 L N 1.011 122.169 121.223 -0.108 0.000 2.322 305 L HA 0.775 5.117 4.340 0.003 0.000 0.269 305 L C -1.602 175.145 176.870 -0.206 0.000 1.012 305 L CA -1.601 53.173 54.840 -0.109 0.000 0.815 305 L CB 1.047 43.045 42.059 -0.101 0.000 1.295 305 L HN 0.080 nan 8.230 nan 0.000 0.438 306 P HA 0.261 nan 4.420 nan 0.000 0.279 306 P C -1.581 175.584 177.300 -0.226 0.000 1.252 306 P CA -0.445 62.567 63.100 -0.147 0.000 0.811 306 P CB 0.594 32.357 31.700 0.106 0.000 1.035 307 Y N 0.027 120.313 120.300 -0.023 0.000 2.319 307 Y HA 0.365 4.916 4.550 0.000 0.000 0.328 307 Y C 1.117 176.935 175.900 -0.137 0.000 1.133 307 Y CA -0.420 57.642 58.100 -0.064 0.000 1.265 307 Y CB 0.777 39.215 38.460 -0.037 0.000 1.218 307 Y HN 0.189 nan 8.280 nan 0.000 0.508 308 V N 0.261 120.158 119.914 -0.030 0.000 3.155 308 V HA 0.623 4.745 4.120 0.003 0.000 0.313 308 V C -1.006 175.040 176.094 -0.081 0.000 1.162 308 V CA -1.170 61.029 62.300 -0.168 0.000 1.048 308 V CB 2.161 33.801 31.823 -0.305 0.000 1.092 308 V HN 0.764 nan 8.190 nan 0.000 0.447 309 Q N 1.694 121.436 119.800 -0.097 0.000 2.337 309 Q HA 0.427 4.768 4.340 0.003 0.000 0.264 309 Q C -1.158 174.831 176.000 -0.019 0.000 1.007 309 Q CA -0.790 54.988 55.803 -0.043 0.000 0.727 309 Q CB 1.606 30.322 28.738 -0.036 0.000 1.256 309 Q HN 0.806 nan 8.270 nan 0.000 0.467 310 I N 4.266 124.835 120.570 -0.001 0.000 2.880 310 I HA -0.043 4.128 4.170 0.003 0.000 0.296 310 I C 0.528 176.682 176.117 0.063 0.000 1.220 310 I CA 0.782 62.102 61.300 0.034 0.000 1.435 310 I CB -0.285 37.738 38.000 0.037 0.000 1.339 310 I HN 0.665 nan 8.210 nan 0.000 0.583 325 V N 0.935 120.997 119.914 0.246 0.000 2.735 325 V HA 0.703 4.824 4.120 0.003 0.000 0.310 325 V C -1.471 174.447 176.094 -0.292 0.000 1.061 325 V CA -0.965 61.361 62.300 0.044 0.000 0.913 325 V CB 2.076 33.869 31.823 -0.050 0.000 1.005 325 V HN 0.090 nan 8.190 nan 0.000 0.428 326 L N 5.334 126.068 121.223 -0.816 0.000 2.272 326 L HA 0.598 4.940 4.340 0.003 0.000 0.289 326 L C -0.505 176.119 176.870 -0.409 0.000 1.032 326 L CA 0.048 54.288 54.840 -1.000 0.000 0.810 326 L CB 0.772 41.776 42.059 -1.758 0.000 1.205 326 L HN 0.955 nan 8.230 nan 0.000 0.422 327 H N 5.564 124.437 119.070 -0.328 0.000 2.551 327 H HA 0.515 5.072 4.556 0.002 0.000 0.321 327 H C -1.188 174.026 175.328 -0.190 0.000 1.028 327 H CA -0.933 54.974 56.048 -0.235 0.000 1.215 327 H CB 1.006 30.668 29.762 -0.167 0.000 1.414 327 H HN 0.624 nan 8.280 nan 0.000 0.480 328 L N 5.059 126.330 121.223 0.079 0.000 2.265 328 L HA 0.416 4.758 4.340 0.003 0.000 0.289 328 L C 1.334 178.183 176.870 -0.035 0.000 1.033 328 L CA -0.530 54.289 54.840 -0.034 0.000 0.814 328 L CB 1.099 43.101 42.059 -0.096 0.000 1.203 328 L HN 0.747 nan 8.230 nan 0.000 0.423 329 R N 2.793 123.219 120.500 -0.124 0.000 0.865 329 R HA -0.037 4.305 4.340 0.003 0.000 0.047 329 R C 0.869 177.119 176.300 -0.082 0.000 0.427 329 R CA 0.773 56.786 56.100 -0.144 0.000 2.156 329 R CB -0.619 29.589 30.300 -0.152 0.000 0.472 329 R HN 0.776 nan 8.270 nan 0.000 0.800 330 N N 1.471 120.125 118.700 -0.076 0.000 2.892 330 N HA 0.054 4.795 4.740 0.003 0.000 0.300 330 N C -0.564 174.906 175.510 -0.065 0.000 1.211 330 N CA 0.016 53.026 53.050 -0.066 0.000 1.158 330 N CB -0.542 37.910 38.487 -0.059 0.000 1.455 330 N HN 0.360 nan 8.380 nan 0.000 0.524 331 V N 1.868 121.741 119.914 -0.069 0.000 2.928 331 V HA -0.061 4.061 4.120 0.003 0.000 0.307 331 V C 0.919 176.952 176.094 -0.102 0.000 1.105 331 V CA 0.403 62.662 62.300 -0.068 0.000 1.223 331 V CB 0.903 32.685 31.823 -0.069 0.000 0.930 331 V HN 0.725 nan 8.190 nan 0.000 0.499 332 S N 2.931 118.578 115.700 -0.089 0.000 2.811 332 S HA 0.563 5.035 4.470 0.003 0.000 0.311 332 S C 0.427 174.960 174.600 -0.111 0.000 1.152 332 S CA -0.706 57.402 58.200 -0.154 0.000 0.864 332 S CB 0.958 64.124 63.200 -0.056 0.000 1.226 332 S HN 0.312 nan 8.310 nan 0.000 0.541 333 F N 1.038 121.015 119.950 0.044 0.000 2.134 333 F HA -0.025 4.505 4.527 0.004 0.000 0.299 333 F C 2.809 178.644 175.800 0.058 0.000 1.097 333 F CA 1.752 59.787 58.000 0.059 0.000 1.264 333 F CB -0.133 38.901 39.000 0.057 0.000 1.001 333 F HN 0.779 nan 8.300 nan 0.000 0.479 334 E N 0.526 120.861 120.200 0.225 0.000 2.209 334 E HA -0.247 4.104 4.350 0.003 0.000 0.196 334 E C 1.356 178.021 176.600 0.109 0.000 0.993 334 E CA 1.437 57.921 56.400 0.140 0.000 0.819 334 E CB -0.168 29.591 29.700 0.099 0.000 0.745 334 E HN 0.420 nan 8.360 nan 0.000 0.477 335 D N 0.486 120.951 120.400 0.109 0.000 2.264 335 D HA -0.039 4.602 4.640 0.003 0.000 0.208 335 D C 0.617 177.011 176.300 0.156 0.000 0.966 335 D CA 0.624 54.705 54.000 0.134 0.000 0.864 335 D CB -0.120 40.731 40.800 0.086 0.000 0.933 335 D HN 0.176 nan 8.370 nan 0.000 0.499 336 A N 0.342 123.232 122.820 0.117 0.000 2.466 336 A HA 0.480 4.802 4.320 0.003 0.000 0.238 336 A C 1.028 178.461 177.584 -0.251 0.000 1.074 336 A CA 0.836 52.892 52.037 0.033 0.000 0.774 336 A CB 0.321 19.439 19.000 0.196 0.000 1.015 336 A HN 0.328 nan 8.150 nan 0.000 0.498 337 G N -0.305 107.933 108.800 -0.937 0.000 2.346 337 G HA2 0.294 4.255 3.960 0.003 0.000 0.294 337 G HA3 0.294 4.255 3.960 0.003 0.000 0.294 337 G C -0.774 173.205 174.900 -1.534 0.000 1.294 337 G CA -0.161 44.078 45.100 -1.435 0.000 0.962 337 G HN 1.069 nan 8.290 nan 0.000 0.508 338 E N -0.527 119.016 120.200 -1.095 0.000 2.249 338 E HA 0.642 4.993 4.350 0.003 0.000 0.280 338 E C -1.219 175.123 176.600 -0.430 0.000 1.016 338 E CA -0.635 55.369 56.400 -0.660 0.000 0.830 338 E CB 0.758 30.186 29.700 -0.454 0.000 1.081 338 E HN 0.421 nan 8.360 nan 0.000 0.395 339 Y N 1.570 121.752 120.300 -0.197 0.000 2.485 339 Y HA 0.403 4.955 4.550 0.003 0.000 0.345 339 Y C -0.077 175.856 175.900 0.055 0.000 0.998 339 Y CA -0.664 57.395 58.100 -0.068 0.000 1.059 339 Y CB 2.663 40.899 38.460 -0.374 0.000 1.234 339 Y HN 0.381 nan 8.280 nan 0.000 0.461 340 T N 1.625 116.358 114.554 0.298 0.000 2.886 340 T HA 0.293 4.644 4.350 0.003 0.000 0.292 340 T C -1.521 173.183 174.700 0.007 0.000 1.012 340 T CA -0.551 61.668 62.100 0.198 0.000 0.982 340 T CB 1.088 70.092 68.868 0.227 0.000 1.018 340 T HN 0.754 nan 8.240 nan 0.000 0.451 341 c N 5.900 124.345 118.600 -0.258 0.000 2.251 341 c HA 0.783 5.354 4.570 0.003 0.000 0.323 341 c C -0.179 173.673 174.090 -0.397 0.000 1.241 341 c CA -0.744 55.099 56.329 -0.810 0.000 1.601 341 c CB -1.751 40.061 42.510 -1.163 0.000 2.251 341 c HN 0.917 nan 8.230 nan 0.000 0.488 342 L N 6.556 127.570 121.223 -0.348 0.000 2.307 342 L HA 0.841 5.182 4.340 0.003 0.000 0.284 342 L C -0.071 176.684 176.870 -0.192 0.000 1.023 342 L CA 0.027 54.763 54.840 -0.174 0.000 0.810 342 L CB 1.487 43.459 42.059 -0.143 0.000 1.231 342 L HN 0.842 nan 8.230 nan 0.000 0.423 343 A N 3.329 126.077 122.820 -0.119 0.000 2.393 343 A HA 0.887 5.209 4.320 0.003 0.000 0.306 343 A C -0.619 176.948 177.584 -0.028 0.000 1.050 343 A CA -0.096 51.882 52.037 -0.100 0.000 0.724 343 A CB 1.732 20.656 19.000 -0.128 0.000 1.248 343 A HN 0.838 nan 8.150 nan 0.000 0.424 344 G N 1.056 109.861 108.800 0.008 0.000 2.706 344 G HA2 0.596 4.558 3.960 0.003 0.000 0.297 344 G HA3 0.596 4.558 3.960 0.003 0.000 0.297 344 G C -1.172 173.745 174.900 0.028 0.000 1.403 344 G CA -0.528 44.587 45.100 0.025 0.000 0.954 344 G HN 1.206 nan 8.290 nan 0.000 0.500 345 N N -1.906 116.801 118.700 0.011 0.000 3.038 345 N HA 0.456 5.197 4.740 0.003 0.000 0.307 345 N C 1.312 176.819 175.510 -0.006 0.000 1.441 345 N CA 0.002 53.052 53.050 -0.000 0.000 0.772 345 N CB 1.060 39.537 38.487 -0.017 0.000 1.651 345 N HN 0.524 nan 8.380 nan 0.000 0.593 346 S N -0.870 114.821 115.700 -0.015 0.000 2.440 346 S HA -0.131 4.341 4.470 0.003 0.000 0.238 346 S C 1.266 175.859 174.600 -0.012 0.000 1.010 346 S CA 0.857 59.047 58.200 -0.017 0.000 0.972 346 S CB -0.660 62.527 63.200 -0.023 0.000 0.774 346 S HN 0.482 nan 8.310 nan 0.000 0.501 347 I N 1.352 121.917 120.570 -0.008 0.000 2.429 347 I HA 0.394 4.566 4.170 0.003 0.000 0.247 347 I C 1.571 177.696 176.117 0.013 0.000 1.099 347 I CA 0.932 62.232 61.300 0.000 0.000 1.422 347 I CB -0.741 37.260 38.000 0.002 0.000 1.112 347 I HN 0.565 nan 8.210 nan 0.000 0.430 348 G N -0.515 108.296 108.800 0.019 0.000 2.554 348 G HA2 0.605 4.567 3.960 0.003 0.000 0.306 348 G HA3 0.605 4.567 3.960 0.003 0.000 0.306 348 G C -2.018 172.899 174.900 0.028 0.000 1.320 348 G CA -0.362 44.753 45.100 0.025 0.000 0.800 348 G HN 0.128 nan 8.290 nan 0.000 0.481 349 L N -2.195 119.051 121.223 0.038 0.000 2.376 349 L HA 1.001 5.343 4.340 0.003 0.000 0.258 349 L C -0.276 176.634 176.870 0.067 0.000 1.013 349 L CA -0.968 53.899 54.840 0.045 0.000 0.822 349 L CB 1.901 43.987 42.059 0.045 0.000 1.388 349 L HN 0.644 nan 8.230 nan 0.000 0.413 350 S N -0.274 115.464 115.700 0.064 0.000 2.588 350 S HA 0.877 5.349 4.470 0.003 0.000 0.275 350 S C -1.472 173.183 174.600 0.093 0.000 1.130 350 S CA -0.633 57.599 58.200 0.053 0.000 0.855 350 S CB 1.511 64.699 63.200 -0.020 0.000 1.116 350 S HN 1.219 nan 8.310 nan 0.000 0.472 351 H N -0.409 118.648 119.070 -0.022 0.000 3.042 351 H HA 0.546 5.103 4.556 0.002 0.000 0.346 351 H C -1.906 173.525 175.328 0.172 0.000 1.294 351 H CA -0.630 55.396 56.048 -0.037 0.000 1.141 351 H CB 0.879 30.624 29.762 -0.027 0.000 1.872 351 H HN 0.823 nan 8.280 nan 0.000 0.541 352 H N 0.471 119.556 119.070 0.025 0.000 2.768 352 H HA 0.537 5.095 4.556 0.003 0.000 0.371 352 H C -0.687 174.687 175.328 0.078 0.000 1.151 352 H CA -0.966 55.086 56.048 0.006 0.000 1.165 352 H CB 2.456 32.214 29.762 -0.006 0.000 1.722 352 H HN 0.599 nan 8.280 nan 0.000 0.543 353 S N 0.584 116.404 115.700 0.201 0.000 2.715 353 S HA 0.877 5.349 4.470 0.003 0.000 0.307 353 S C -0.846 173.831 174.600 0.128 0.000 1.119 353 S CA -0.704 57.591 58.200 0.158 0.000 0.937 353 S CB 2.163 65.436 63.200 0.122 0.000 1.150 353 S HN 0.766 nan 8.310 nan 0.000 0.521 354 A N 0.138 123.019 122.820 0.102 0.000 2.612 354 A HA 0.710 5.031 4.320 0.003 0.000 0.293 354 A C -2.489 175.206 177.584 0.185 0.000 1.075 354 A CA -0.670 51.456 52.037 0.149 0.000 0.680 354 A CB 0.891 19.975 19.000 0.141 0.000 1.279 354 A HN 0.743 nan 8.150 nan 0.000 0.411 355 W N 0.776 122.151 121.300 0.126 0.000 2.529 355 W HA 0.619 5.280 4.660 0.002 0.000 0.321 355 W C -0.896 175.781 176.519 0.263 0.000 1.047 355 W CA -0.347 57.096 57.345 0.164 0.000 1.216 355 W CB 1.964 31.485 29.460 0.102 0.000 1.357 355 W HN 0.638 nan 8.180 nan 0.000 0.489 356 L N 5.435 126.842 121.223 0.307 0.000 2.265 356 L HA 0.581 4.922 4.340 0.003 0.000 0.289 356 L C -0.206 176.904 176.870 0.400 0.000 1.033 356 L CA 0.164 55.225 54.840 0.368 0.000 0.814 356 L CB 1.031 43.291 42.059 0.336 0.000 1.203 356 L HN 0.282 nan 8.230 nan 0.000 0.423 357 T N 4.440 119.254 114.554 0.434 0.000 2.867 357 T HA 0.690 5.041 4.350 0.003 0.000 0.282 357 T C -0.562 174.298 174.700 0.266 0.000 1.000 357 T CA -0.474 61.890 62.100 0.439 0.000 1.042 357 T CB 1.581 70.659 68.868 0.351 0.000 0.973 357 T HN 0.369 nan 8.240 nan 0.000 0.465 358 V N 4.099 124.184 119.914 0.284 0.000 2.656 358 V HA 0.605 4.726 4.120 0.003 0.000 0.307 358 V C -0.343 175.903 176.094 0.254 0.000 1.051 358 V CA -0.846 61.567 62.300 0.188 0.000 0.893 358 V CB 1.472 33.363 31.823 0.113 0.000 0.999 358 V HN 0.729 nan 8.190 nan 0.000 0.426 359 L N 0.000 121.305 121.223 0.136 0.000 2.949 359 L HA 0.000 4.342 4.340 0.003 0.000 0.249 359 L CA 0.000 54.952 54.840 0.187 0.000 0.813 359 L CB 0.000 42.136 42.059 0.128 0.000 0.961 359 L HN 0.000 nan 8.230 nan 0.000 0.502