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 3m6c_1_A DATA FIRST_RESID 184 DATA SEQUENCE ELEFTEGIGF DKGFLSAYFV TDFDNQQAVL EDALILLHQD KISSLPDLLP DATA SEQUENCE LLEKVAGTGK PLLIVAEDVE GEALATLVVN AIRKTLKAVA VKGPYFGDRR DATA SEQUENCE KAFLEDLAVV TGGQVVNPDA GMVLREVGLE VLGSARRVVV SKDDTVIVDG DATA SEQUENCE GGTAEAVANR AKHLRAEIDK SDSDWDREKL GERLAKLAGG VAVI 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 184 E HA 0.000 nan 4.350 nan 0.000 0.291 184 E C 0.000 176.637 176.600 0.061 0.000 1.382 184 E CA 0.000 56.426 56.400 0.043 0.000 0.976 184 E CB 0.000 29.729 29.700 0.048 0.000 0.812 185 L N 0.624 121.891 121.223 0.074 0.000 2.513 185 L HA 0.300 4.620 4.340 -0.032 0.000 0.222 185 L C 0.437 177.425 176.870 0.197 0.000 1.096 185 L CA 0.033 54.936 54.840 0.105 0.000 0.857 185 L CB 0.039 42.146 42.059 0.080 0.000 1.026 185 L HN 0.341 nan 8.230 nan 0.000 0.469 186 E N 1.495 121.787 120.200 0.153 0.000 2.373 186 E HA 0.401 4.731 4.350 -0.032 0.000 0.263 186 E C -0.746 176.004 176.600 0.250 0.000 1.073 186 E CA -0.087 56.398 56.400 0.141 0.000 0.894 186 E CB 1.162 30.885 29.700 0.038 0.000 1.008 186 E HN 0.041 nan 8.360 nan 0.000 0.420 187 F N -2.724 117.232 119.950 0.011 0.000 2.719 187 F HA 0.408 4.916 4.527 -0.031 0.000 0.309 187 F C -0.737 175.072 175.800 0.015 0.000 1.138 187 F CA -1.245 56.764 58.000 0.015 0.000 0.943 187 F CB 0.758 39.768 39.000 0.017 0.000 1.304 187 F HN 0.166 nan 8.300 nan 0.000 0.445 188 T N -0.748 113.837 114.554 0.051 0.000 2.771 188 T HA 0.319 4.650 4.350 -0.032 0.000 0.291 188 T C -0.311 174.447 174.700 0.097 0.000 0.954 188 T CA -0.637 61.440 62.100 -0.038 0.000 1.045 188 T CB 1.454 70.334 68.868 0.020 0.000 0.917 188 T HN 0.972 nan 8.240 nan 0.000 0.484 189 E N 2.117 122.308 120.200 -0.015 0.000 2.481 189 E HA 0.339 4.670 4.350 -0.032 0.000 0.263 189 E C 0.981 177.663 176.600 0.137 0.000 0.992 189 E CA 0.840 57.314 56.400 0.124 0.000 0.938 189 E CB -0.321 29.399 29.700 0.033 0.000 0.933 189 E HN 1.214 nan 8.360 nan 0.000 0.453 190 G N 2.955 111.854 108.800 0.165 0.000 2.888 190 G HA2 -0.282 3.659 3.960 -0.032 0.000 0.441 190 G HA3 -0.282 3.659 3.960 -0.032 0.000 0.441 190 G C -0.496 174.484 174.900 0.133 0.000 1.461 190 G CA -0.196 44.974 45.100 0.117 0.000 0.897 190 G HN 0.754 nan 8.290 nan 0.000 0.547 191 I N 1.249 121.898 120.570 0.130 0.000 2.377 191 I HA 0.739 4.889 4.170 -0.032 0.000 0.293 191 I C 0.757 177.008 176.117 0.224 0.000 0.987 191 I CA 0.033 61.444 61.300 0.186 0.000 1.185 191 I CB 1.116 39.226 38.000 0.183 0.000 1.341 191 I HN 1.107 nan 8.210 nan 0.000 0.455 192 G N 6.114 115.063 108.800 0.248 0.000 2.642 192 G HA2 0.739 4.680 3.960 -0.032 0.000 0.293 192 G HA3 0.739 4.680 3.960 -0.032 0.000 0.293 192 G C -1.594 173.479 174.900 0.288 0.000 1.341 192 G CA -0.657 44.540 45.100 0.161 0.000 0.916 192 G HN 0.658 nan 8.290 nan 0.000 0.474 193 F N -1.774 118.183 119.950 0.011 0.000 2.645 193 F HA 0.497 5.007 4.527 -0.029 0.000 0.310 193 F C -0.774 174.957 175.800 -0.115 0.000 1.102 193 F CA -1.420 56.505 58.000 -0.126 0.000 0.952 193 F CB 1.631 40.460 39.000 -0.284 0.000 1.326 193 F HN 0.243 nan 8.300 nan 0.000 0.456 194 D N 2.470 122.874 120.400 0.008 0.000 2.934 194 D HA 0.152 4.773 4.640 -0.032 0.000 0.237 194 D C -0.453 175.830 176.300 -0.028 0.000 1.158 194 D CA 0.412 54.385 54.000 -0.045 0.000 0.971 194 D CB 0.096 40.886 40.800 -0.018 0.000 1.123 194 D HN 0.247 nan 8.370 nan 0.000 0.467 195 K N 0.165 120.534 120.400 -0.052 0.000 2.482 195 K HA 0.560 4.861 4.320 -0.032 0.000 0.251 195 K C 0.256 176.776 176.600 -0.133 0.000 0.936 195 K CA -0.708 55.577 56.287 -0.003 0.000 0.791 195 K CB 2.761 35.401 32.500 0.232 0.000 1.213 195 K HN 0.172 nan 8.250 nan 0.000 0.428 196 G N 0.931 109.638 108.800 -0.155 0.000 2.887 196 G HA2 0.576 4.517 3.960 -0.032 0.000 0.277 196 G HA3 0.576 4.517 3.960 -0.032 0.000 0.277 196 G C -0.528 174.283 174.900 -0.149 0.000 1.346 196 G CA -0.777 44.163 45.100 -0.266 0.000 1.058 196 G HN 0.389 nan 8.290 nan 0.000 0.535 197 F N -0.910 119.059 119.950 0.033 0.000 2.563 197 F HA 0.325 4.832 4.527 -0.034 0.000 0.363 197 F C 1.098 176.987 175.800 0.148 0.000 1.123 197 F CA -0.937 57.129 58.000 0.109 0.000 1.307 197 F CB 0.295 39.389 39.000 0.156 0.000 1.115 197 F HN 0.131 nan 8.300 nan 0.000 0.592 198 L N 1.146 122.663 121.223 0.491 0.000 2.492 198 L HA 0.107 4.428 4.340 -0.032 0.000 0.223 198 L C 0.808 177.897 176.870 0.365 0.000 1.132 198 L CA 0.688 55.746 54.840 0.363 0.000 0.850 198 L CB -0.329 41.918 42.059 0.313 0.000 0.966 198 L HN 0.814 nan 8.230 nan 0.000 0.454 199 S N -1.772 114.198 115.700 0.450 0.000 2.533 199 S HA 0.562 5.013 4.470 -0.032 0.000 0.271 199 S C 0.457 174.960 174.600 -0.162 0.000 1.143 199 S CA -0.163 58.073 58.200 0.060 0.000 0.891 199 S CB 1.837 64.866 63.200 -0.285 0.000 1.105 199 S HN 0.054 nan 8.310 nan 0.000 0.468 200 A N 3.037 125.685 122.820 -0.286 0.000 2.119 200 A HA 0.105 4.405 4.320 -0.032 0.000 0.217 200 A C 1.029 178.345 177.584 -0.446 0.000 1.153 200 A CA 1.084 52.840 52.037 -0.467 0.000 0.692 200 A CB -0.745 18.102 19.000 -0.256 0.000 0.799 200 A HN 0.870 nan 8.150 nan 0.000 0.458 201 Y N -1.531 118.575 120.300 -0.324 0.000 2.574 201 Y HA -0.069 4.462 4.550 -0.033 0.000 0.294 201 Y C 1.408 177.143 175.900 -0.276 0.000 1.142 201 Y CA 0.595 58.527 58.100 -0.280 0.000 1.314 201 Y CB -0.503 37.739 38.460 -0.364 0.000 0.991 201 Y HN 0.381 nan 8.280 nan 0.000 0.555 202 F N -1.488 118.397 119.950 -0.108 0.000 2.743 202 F HA 0.078 4.587 4.527 -0.029 0.000 0.297 202 F C 0.995 176.605 175.800 -0.316 0.000 1.131 202 F CA -0.717 57.187 58.000 -0.161 0.000 1.426 202 F CB -0.841 38.079 39.000 -0.133 0.000 1.116 202 F HN -0.377 nan 8.300 nan 0.000 0.583 203 V N 1.639 121.313 119.914 -0.401 0.000 2.540 203 V HA -0.054 4.047 4.120 -0.032 0.000 0.297 203 V C 1.443 177.205 176.094 -0.553 0.000 1.024 203 V CA 1.183 63.082 62.300 -0.669 0.000 1.105 203 V CB 0.547 31.656 31.823 -1.191 0.000 0.938 203 V HN 0.478 nan 8.190 nan 0.000 0.482 204 T N -0.174 114.152 114.554 -0.379 0.000 3.015 204 T HA 0.104 4.435 4.350 -0.032 0.000 0.250 204 T C 0.377 174.955 174.700 -0.202 0.000 1.057 204 T CA 0.426 62.405 62.100 -0.203 0.000 1.066 204 T CB 0.139 68.952 68.868 -0.092 0.000 0.959 204 T HN 0.600 nan 8.240 nan 0.000 0.488 205 D N -0.004 120.217 120.400 -0.298 0.000 2.389 205 D HA 0.373 4.994 4.640 -0.032 0.000 0.256 205 D C -0.219 175.949 176.300 -0.219 0.000 1.239 205 D CA -0.898 53.008 54.000 -0.157 0.000 0.925 205 D CB 0.267 41.025 40.800 -0.069 0.000 1.145 205 D HN 0.060 nan 8.370 nan 0.000 0.542 206 F N 1.149 121.097 119.950 -0.005 0.000 2.604 206 F HA 0.038 4.546 4.527 -0.031 0.000 0.298 206 F C 1.693 177.499 175.800 0.010 0.000 1.131 206 F CA 0.391 58.389 58.000 -0.003 0.000 1.457 206 F CB 0.040 39.031 39.000 -0.015 0.000 1.095 206 F HN 0.349 nan 8.300 nan 0.000 0.574 207 D N 0.105 120.588 120.400 0.138 0.000 2.097 207 D HA -0.130 4.491 4.640 -0.032 0.000 0.197 207 D C 1.456 177.792 176.300 0.060 0.000 0.984 207 D CA 1.319 55.373 54.000 0.090 0.000 0.826 207 D CB -0.339 40.498 40.800 0.062 0.000 0.973 207 D HN 0.197 nan 8.370 nan 0.000 0.460 208 N N 0.118 118.838 118.700 0.034 0.000 2.280 208 N HA 0.095 4.816 4.740 -0.032 0.000 0.192 208 N C -0.634 174.893 175.510 0.029 0.000 1.109 208 N CA -0.020 53.044 53.050 0.024 0.000 0.855 208 N CB 0.319 38.811 38.487 0.008 0.000 0.974 208 N HN 0.028 nan 8.380 nan 0.000 0.482 209 Q N 0.413 120.227 119.800 0.023 0.000 2.443 209 Q HA -0.247 4.074 4.340 -0.032 0.000 0.337 209 Q C -0.887 175.171 176.000 0.096 0.000 1.401 209 Q CA 0.621 56.449 55.803 0.041 0.000 0.943 209 Q CB -1.587 27.230 28.738 0.132 0.000 1.177 209 Q HN 0.618 nan 8.270 nan 0.000 0.394 210 Q N -1.882 117.905 119.800 -0.022 0.000 2.482 210 Q HA 0.837 5.158 4.340 -0.032 0.000 0.286 210 Q C -1.539 174.416 176.000 -0.074 0.000 1.007 210 Q CA -0.717 55.115 55.803 0.047 0.000 0.801 210 Q CB 1.801 30.560 28.738 0.036 0.000 1.455 210 Q HN 0.211 nan 8.270 nan 0.000 0.398 211 A N 1.367 124.182 122.820 -0.008 0.000 2.271 211 A HA 0.640 4.941 4.320 -0.032 0.000 0.317 211 A C -0.775 176.795 177.584 -0.024 0.000 1.245 211 A CA -0.615 51.392 52.037 -0.050 0.000 0.857 211 A CB 1.087 20.075 19.000 -0.019 0.000 1.175 211 A HN 0.421 nan 8.150 nan 0.000 0.512 212 V N 3.968 123.861 119.914 -0.035 0.000 2.417 212 V HA 0.457 4.557 4.120 -0.032 0.000 0.291 212 V C -0.801 175.281 176.094 -0.020 0.000 1.024 212 V CA -0.468 61.818 62.300 -0.023 0.000 0.861 212 V CB 1.149 32.959 31.823 -0.021 0.000 0.985 212 V HN 0.731 nan 8.190 nan 0.000 0.436 213 L N 4.598 125.810 121.223 -0.017 0.000 2.346 213 L HA 0.621 4.942 4.340 -0.032 0.000 0.276 213 L C 0.060 176.924 176.870 -0.009 0.000 1.006 213 L CA -0.299 54.532 54.840 -0.015 0.000 0.817 213 L CB 1.855 43.902 42.059 -0.020 0.000 1.272 213 L HN 0.554 nan 8.230 nan 0.000 0.421 214 E N 2.363 122.560 120.200 -0.006 0.000 2.171 214 E HA 0.178 4.509 4.350 -0.032 0.000 0.271 214 E C -0.836 175.763 176.600 -0.002 0.000 0.916 214 E CA -0.454 55.944 56.400 -0.003 0.000 0.774 214 E CB 1.619 31.318 29.700 -0.001 0.000 1.128 214 E HN 0.535 nan 8.360 nan 0.000 0.403 215 D N 1.813 122.213 120.400 -0.001 0.000 2.803 215 D HA -0.191 4.430 4.640 -0.032 0.000 0.233 215 D C -0.944 175.354 176.300 -0.003 0.000 1.182 215 D CA 0.670 54.670 54.000 -0.001 0.000 0.726 215 D CB -0.482 40.318 40.800 -0.000 0.000 0.987 215 D HN 0.532 nan 8.370 nan 0.000 0.412 216 A N 1.469 124.287 122.820 -0.003 0.000 2.269 216 A HA 0.754 5.054 4.320 -0.032 0.000 0.319 216 A C 0.315 177.895 177.584 -0.005 0.000 1.110 216 A CA -0.543 51.490 52.037 -0.006 0.000 0.847 216 A CB 0.981 19.976 19.000 -0.009 0.000 1.161 216 A HN 0.343 nan 8.150 nan 0.000 0.497 217 L N 0.763 121.981 121.223 -0.008 0.000 2.334 217 L HA 0.549 4.870 4.340 -0.032 0.000 0.275 217 L C -0.773 176.092 176.870 -0.007 0.000 1.036 217 L CA -0.290 54.546 54.840 -0.007 0.000 0.807 217 L CB 1.425 43.480 42.059 -0.007 0.000 1.231 217 L HN 0.549 nan 8.230 nan 0.000 0.438 218 I N 3.632 124.199 120.570 -0.004 0.000 2.447 218 I HA 0.282 4.433 4.170 -0.032 0.000 0.287 218 I C -0.956 175.162 176.117 0.002 0.000 1.023 218 I CA -0.636 60.663 61.300 -0.000 0.000 1.083 218 I CB 2.256 40.259 38.000 0.004 0.000 1.245 218 I HN 0.302 nan 8.210 nan 0.000 0.434 219 L N 8.130 129.357 121.223 0.008 0.000 2.272 219 L HA 0.559 4.880 4.340 -0.032 0.000 0.289 219 L C -1.154 175.737 176.870 0.035 0.000 1.032 219 L CA -0.065 54.789 54.840 0.022 0.000 0.810 219 L CB 0.957 43.032 42.059 0.027 0.000 1.205 219 L HN 0.450 nan 8.230 nan 0.000 0.422 220 L N 5.692 126.932 121.223 0.028 0.000 2.280 220 L HA 0.459 4.779 4.340 -0.032 0.000 0.287 220 L C -0.915 175.989 176.870 0.058 0.000 1.023 220 L CA -0.554 54.299 54.840 0.022 0.000 0.819 220 L CB 1.132 43.171 42.059 -0.032 0.000 1.212 220 L HN 0.646 nan 8.230 nan 0.000 0.420 221 H N 1.269 120.331 119.070 -0.014 0.000 2.589 221 H HA 0.175 4.717 4.556 -0.022 0.000 0.335 221 H C 0.524 175.850 175.328 -0.003 0.000 1.019 221 H CA -0.479 55.565 56.048 -0.006 0.000 1.213 221 H CB 1.821 31.586 29.762 0.004 0.000 1.472 221 H HN 0.603 nan 8.280 nan 0.000 0.508 222 Q N 2.615 122.296 119.800 -0.199 0.000 2.061 222 Q HA -0.092 4.229 4.340 -0.032 0.000 0.204 222 Q C -0.184 175.840 176.000 0.040 0.000 0.984 222 Q CA 2.083 57.835 55.803 -0.085 0.000 0.846 222 Q CB 0.157 28.811 28.738 -0.140 0.000 0.902 222 Q HN 0.776 nan 8.270 nan 0.000 0.421 223 D N -0.671 119.800 120.400 0.118 0.000 2.475 223 D HA 0.251 4.872 4.640 -0.032 0.000 0.286 223 D C -0.563 175.915 176.300 0.297 0.000 1.205 223 D CA -0.375 53.758 54.000 0.222 0.000 1.092 223 D CB 0.483 41.398 40.800 0.190 0.000 1.147 223 D HN -0.039 nan 8.370 nan 0.000 0.575 224 K N 0.291 120.791 120.400 0.166 0.000 2.172 224 K HA 0.486 4.787 4.320 -0.032 0.000 0.276 224 K C -0.505 176.081 176.600 -0.024 0.000 1.013 224 K CA -0.364 55.966 56.287 0.072 0.000 0.913 224 K CB 1.299 33.834 32.500 0.058 0.000 1.055 224 K HN 0.255 nan 8.250 nan 0.000 0.461 225 I N 1.792 122.300 120.570 -0.103 0.000 2.321 225 I HA 0.052 4.203 4.170 -0.032 0.000 0.291 225 I C 0.804 176.886 176.117 -0.060 0.000 0.998 225 I CA 0.133 61.328 61.300 -0.174 0.000 1.227 225 I CB 1.635 39.489 38.000 -0.243 0.000 1.368 225 I HN 0.714 nan 8.210 nan 0.000 0.466 226 S N 3.280 118.956 115.700 -0.040 0.000 2.918 226 S HA 0.047 4.497 4.470 -0.032 0.000 0.264 226 S C 0.691 175.289 174.600 -0.005 0.000 1.078 226 S CA -0.041 58.155 58.200 -0.007 0.000 0.918 226 S CB 0.341 63.545 63.200 0.007 0.000 0.882 226 S HN 0.586 nan 8.310 nan 0.000 0.466 227 S N 2.250 117.945 115.700 -0.009 0.000 2.510 227 S HA 0.296 4.746 4.470 -0.032 0.000 0.279 227 S C 0.957 175.554 174.600 -0.006 0.000 1.284 227 S CA -0.468 57.731 58.200 -0.002 0.000 1.059 227 S CB 0.900 64.102 63.200 0.003 0.000 0.901 227 S HN 0.448 nan 8.310 nan 0.000 0.491 228 L N 7.667 128.890 121.223 0.000 0.000 2.072 228 L HA 0.269 4.590 4.340 -0.032 0.000 0.205 228 L C -1.189 175.682 176.870 0.002 0.000 1.079 228 L CA 1.437 56.278 54.840 0.001 0.000 0.752 228 L CB -1.299 40.762 42.059 0.004 0.000 0.906 228 L HN 0.496 nan 8.230 nan 0.000 0.436 229 P HA -0.160 nan 4.420 nan 0.000 0.216 229 P C 1.000 178.304 177.300 0.007 0.000 1.150 229 P CA 1.644 64.748 63.100 0.005 0.000 0.837 229 P CB 0.025 31.729 31.700 0.007 0.000 0.786 230 D N -1.438 118.967 120.400 0.007 0.000 2.183 230 D HA -0.115 4.506 4.640 -0.032 0.000 0.203 230 D C 1.604 177.909 176.300 0.008 0.000 0.969 230 D CA 0.682 54.690 54.000 0.012 0.000 0.842 230 D CB -0.470 40.340 40.800 0.016 0.000 0.957 230 D HN -0.039 nan 8.370 nan 0.000 0.484 231 L N -0.345 120.876 121.223 -0.004 0.000 2.307 231 L HA 0.163 4.484 4.340 -0.032 0.000 0.211 231 L C 1.821 178.692 176.870 0.001 0.000 1.099 231 L CA 0.627 55.462 54.840 -0.008 0.000 0.816 231 L CB -0.453 41.591 42.059 -0.025 0.000 0.952 231 L HN 0.043 nan 8.230 nan 0.000 0.455 232 L N 0.762 121.987 121.223 0.003 0.000 2.021 232 L HA -0.150 4.171 4.340 -0.032 0.000 0.215 232 L C -0.497 176.376 176.870 0.006 0.000 1.074 232 L CA 2.332 57.175 54.840 0.005 0.000 0.760 232 L CB -1.712 40.350 42.059 0.005 0.000 0.889 232 L HN 0.177 nan 8.230 nan 0.000 0.433 233 P HA -0.203 nan 4.420 nan 0.000 0.215 233 P C 1.909 179.214 177.300 0.008 0.000 1.157 233 P CA 1.372 64.477 63.100 0.008 0.000 0.874 233 P CB -0.100 31.605 31.700 0.009 0.000 0.790 234 L N -1.287 119.941 121.223 0.010 0.000 2.109 234 L HA -0.076 4.245 4.340 -0.032 0.000 0.207 234 L C 2.152 179.026 176.870 0.006 0.000 1.086 234 L CA 1.616 56.462 54.840 0.010 0.000 0.760 234 L CB -1.235 40.833 42.059 0.015 0.000 0.910 234 L HN -0.117 nan 8.230 nan 0.000 0.437 235 L N -0.685 120.541 121.223 0.006 0.000 2.083 235 L HA -0.211 4.109 4.340 -0.032 0.000 0.209 235 L C 2.500 179.373 176.870 0.005 0.000 1.083 235 L CA 1.516 56.358 54.840 0.005 0.000 0.752 235 L CB -0.595 41.468 42.059 0.007 0.000 0.899 235 L HN 0.382 nan 8.230 nan 0.000 0.433 236 E N 0.122 120.325 120.200 0.005 0.000 2.077 236 E HA -0.220 4.110 4.350 -0.032 0.000 0.193 236 E C 2.163 178.765 176.600 0.004 0.000 0.989 236 E CA 1.013 57.416 56.400 0.005 0.000 0.800 236 E CB -0.001 29.702 29.700 0.005 0.000 0.746 236 E HN 0.461 nan 8.360 nan 0.000 0.452 237 K N 0.608 121.011 120.400 0.004 0.000 2.026 237 K HA -0.113 4.187 4.320 -0.032 0.000 0.208 237 K C 2.283 178.884 176.600 0.002 0.000 1.048 237 K CA 1.183 57.472 56.287 0.003 0.000 0.929 237 K CB -0.188 32.315 32.500 0.004 0.000 0.713 237 K HN -0.020 nan 8.250 nan 0.000 0.439 238 V N 1.649 121.564 119.914 0.002 0.000 2.287 238 V HA -0.278 3.823 4.120 -0.032 0.000 0.248 238 V C 2.419 178.514 176.094 0.001 0.000 1.053 238 V CA 2.087 64.387 62.300 0.001 0.000 1.027 238 V CB -0.797 31.026 31.823 -0.001 0.000 0.646 238 V HN 0.377 nan 8.190 nan 0.000 0.447 239 A N 0.525 123.347 122.820 0.003 0.000 1.986 239 A HA -0.163 4.138 4.320 -0.032 0.000 0.220 239 A C 2.335 179.922 177.584 0.003 0.000 1.171 239 A CA 2.015 54.055 52.037 0.004 0.000 0.640 239 A CB -1.141 17.863 19.000 0.006 0.000 0.811 239 A HN 0.584 nan 8.150 nan 0.000 0.451 240 G N -1.000 107.801 108.800 0.003 0.000 2.534 240 G HA2 -0.059 3.881 3.960 -0.032 0.000 0.217 240 G HA3 -0.059 3.881 3.960 -0.032 0.000 0.217 240 G C 1.550 176.451 174.900 0.002 0.000 1.128 240 G CA 1.714 46.816 45.100 0.002 0.000 0.784 240 G HN 0.711 nan 8.290 nan 0.000 0.542 241 T N -3.150 111.405 114.554 0.001 0.000 3.043 241 T HA 0.325 4.656 4.350 -0.032 0.000 0.263 241 T C 2.106 176.806 174.700 0.001 0.000 1.094 241 T CA 1.067 63.167 62.100 0.001 0.000 1.127 241 T CB -0.026 68.841 68.868 -0.000 0.000 0.905 241 T HN 1.225 nan 8.240 nan 0.000 0.490 242 G N 1.571 110.372 108.800 0.001 0.000 2.179 242 G HA2 -0.249 3.691 3.960 -0.032 0.000 0.260 242 G HA3 -0.249 3.691 3.960 -0.032 0.000 0.260 242 G C 0.010 174.911 174.900 0.001 0.000 0.977 242 G CA 0.321 45.422 45.100 0.002 0.000 0.641 242 G HN 0.717 nan 8.290 nan 0.000 0.533 243 K N 1.580 121.980 120.400 -0.001 0.000 2.098 243 K HA 0.535 4.836 4.320 -0.032 0.000 0.261 243 K C -2.260 174.337 176.600 -0.005 0.000 0.987 243 K CA -1.688 54.598 56.287 -0.003 0.000 0.916 243 K CB 1.664 34.162 32.500 -0.003 0.000 1.039 243 K HN 0.128 nan 8.250 nan 0.000 0.455 244 P HA 0.156 nan 4.420 nan 0.000 0.276 244 P C -1.187 176.100 177.300 -0.022 0.000 1.252 244 P CA -0.567 62.524 63.100 -0.014 0.000 0.802 244 P CB 0.732 32.422 31.700 -0.015 0.000 1.035 245 L N 2.094 123.295 121.223 -0.036 0.000 2.385 245 L HA 0.546 4.867 4.340 -0.032 0.000 0.273 245 L C -1.279 175.548 176.870 -0.072 0.000 0.990 245 L CA -0.972 53.842 54.840 -0.043 0.000 0.821 245 L CB 1.595 43.632 42.059 -0.037 0.000 1.279 245 L HN 0.196 nan 8.230 nan 0.000 0.412 246 L N 6.023 127.216 121.223 -0.050 0.000 2.307 246 L HA 0.664 4.985 4.340 -0.032 0.000 0.284 246 L C -1.202 175.648 176.870 -0.034 0.000 1.023 246 L CA 0.025 54.834 54.840 -0.053 0.000 0.810 246 L CB 1.187 43.240 42.059 -0.010 0.000 1.231 246 L HN 0.583 nan 8.230 nan 0.000 0.423 247 I N 5.803 126.342 120.570 -0.050 0.000 2.406 247 I HA 0.423 4.573 4.170 -0.032 0.000 0.290 247 I C -0.982 175.152 176.117 0.029 0.000 0.999 247 I CA -0.838 60.453 61.300 -0.015 0.000 1.124 247 I CB 1.933 39.909 38.000 -0.040 0.000 1.289 247 I HN 0.287 nan 8.210 nan 0.000 0.441 248 V N 6.014 125.962 119.914 0.057 0.000 2.376 248 V HA 0.781 4.881 4.120 -0.032 0.000 0.287 248 V C 0.109 176.246 176.094 0.072 0.000 1.015 248 V CA -0.252 62.097 62.300 0.081 0.000 0.834 248 V CB 1.110 32.981 31.823 0.079 0.000 1.001 248 V HN 0.877 nan 8.190 nan 0.000 0.428 249 A N 3.072 125.940 122.820 0.080 0.000 2.504 249 A HA 0.701 5.002 4.320 -0.032 0.000 0.285 249 A C 0.895 178.532 177.584 0.088 0.000 1.261 249 A CA -0.271 51.829 52.037 0.104 0.000 0.741 249 A CB 1.309 20.367 19.000 0.096 0.000 1.327 249 A HN 0.672 nan 8.150 nan 0.000 0.441 250 E N -0.699 119.565 120.200 0.106 0.000 2.085 250 E HA -0.120 4.211 4.350 -0.032 0.000 0.194 250 E C -0.358 176.289 176.600 0.078 0.000 0.994 250 E CA 1.752 58.205 56.400 0.088 0.000 0.801 250 E CB 0.097 29.856 29.700 0.099 0.000 0.743 250 E HN 0.603 nan 8.360 nan 0.000 0.453 251 D N -2.228 118.217 120.400 0.076 0.000 2.783 251 D HA 0.177 4.798 4.640 -0.032 0.000 0.253 251 D C -2.006 174.327 176.300 0.055 0.000 1.206 251 D CA -0.486 53.555 54.000 0.070 0.000 0.740 251 D CB 1.748 42.587 40.800 0.065 0.000 1.313 251 D HN -0.117 nan 8.370 nan 0.000 0.427 252 V N 2.417 122.371 119.914 0.068 0.000 2.531 252 V HA 0.740 4.841 4.120 -0.032 0.000 0.301 252 V C -0.070 176.071 176.094 0.078 0.000 1.034 252 V CA -0.384 61.952 62.300 0.060 0.000 0.865 252 V CB 1.430 33.302 31.823 0.081 0.000 0.995 252 V HN 0.692 nan 8.190 nan 0.000 0.424 253 E N 2.959 123.193 120.200 0.056 0.000 2.269 253 E HA 0.734 5.065 4.350 -0.032 0.000 0.243 253 E C 0.430 177.055 176.600 0.042 0.000 1.114 253 E CA -0.439 55.996 56.400 0.058 0.000 0.896 253 E CB 0.892 30.622 29.700 0.051 0.000 1.811 253 E HN 1.169 nan 8.360 nan 0.000 0.472 254 G N 0.801 109.623 108.800 0.036 0.000 2.574 254 G HA2 -0.427 3.514 3.960 -0.032 0.000 0.282 254 G HA3 -0.427 3.514 3.960 -0.032 0.000 0.282 254 G C 0.698 175.613 174.900 0.023 0.000 1.257 254 G CA 0.963 46.079 45.100 0.026 0.000 0.956 254 G HN 0.735 nan 8.290 nan 0.000 0.560 255 E N 0.436 120.645 120.200 0.016 0.000 2.265 255 E HA 0.170 4.501 4.350 -0.032 0.000 0.196 255 E C 2.760 179.370 176.600 0.017 0.000 0.996 255 E CA 2.431 58.838 56.400 0.012 0.000 0.832 255 E CB -0.679 29.026 29.700 0.007 0.000 0.756 255 E HN 1.093 nan 8.360 nan 0.000 0.491 256 A N 0.377 123.208 122.820 0.019 0.000 1.873 256 A HA -0.103 4.198 4.320 -0.032 0.000 0.215 256 A C 2.147 179.763 177.584 0.053 0.000 1.186 256 A CA 1.386 53.437 52.037 0.023 0.000 0.616 256 A CB -0.814 18.189 19.000 0.005 0.000 0.823 256 A HN 0.389 nan 8.150 nan 0.000 0.442 257 L N -0.090 121.174 121.223 0.068 0.000 2.042 257 L HA -0.086 4.235 4.340 -0.032 0.000 0.210 257 L C 2.615 179.539 176.870 0.091 0.000 1.076 257 L CA 2.201 57.113 54.840 0.119 0.000 0.749 257 L CB -0.788 41.340 42.059 0.115 0.000 0.893 257 L HN 0.355 nan 8.230 nan 0.000 0.432 258 A N -0.957 121.887 122.820 0.039 0.000 1.865 258 A HA -0.276 4.025 4.320 -0.032 0.000 0.217 258 A C 2.449 180.029 177.584 -0.006 0.000 1.191 258 A CA 2.734 54.768 52.037 -0.004 0.000 0.623 258 A CB -1.540 17.452 19.000 -0.013 0.000 0.826 258 A HN 0.624 nan 8.150 nan 0.000 0.444 259 T N -2.380 112.182 114.554 0.014 0.000 2.915 259 T HA -0.082 4.249 4.350 -0.032 0.000 0.269 259 T C 1.712 176.440 174.700 0.047 0.000 1.071 259 T CA 1.511 63.620 62.100 0.015 0.000 1.132 259 T CB -0.344 68.532 68.868 0.014 0.000 0.878 259 T HN 0.074 nan 8.240 nan 0.000 0.479 260 L N 1.048 122.329 121.223 0.096 0.000 2.027 260 L HA 0.097 4.417 4.340 -0.032 0.000 0.206 260 L C 2.881 179.908 176.870 0.262 0.000 1.074 260 L CA 1.195 56.148 54.840 0.188 0.000 0.745 260 L CB -0.991 41.228 42.059 0.267 0.000 0.898 260 L HN 0.184 nan 8.230 nan 0.000 0.433 261 V N -1.349 118.652 119.914 0.144 0.000 2.255 261 V HA -0.300 3.801 4.120 -0.032 0.000 0.247 261 V C 2.490 178.537 176.094 -0.079 0.000 1.051 261 V CA 1.671 63.927 62.300 -0.073 0.000 1.018 261 V CB -0.478 31.186 31.823 -0.266 0.000 0.641 261 V HN 0.250 nan 8.190 nan 0.000 0.445 262 V N 0.702 120.561 119.914 -0.092 0.000 2.252 262 V HA -0.299 3.802 4.120 -0.032 0.000 0.249 262 V C 2.217 178.295 176.094 -0.027 0.000 1.056 262 V CA 2.393 64.640 62.300 -0.089 0.000 1.022 262 V CB -0.850 30.930 31.823 -0.072 0.000 0.641 262 V HN 0.610 nan 8.190 nan 0.000 0.445 263 N N -0.065 118.643 118.700 0.014 0.000 2.453 263 N HA -0.049 4.672 4.740 -0.032 0.000 0.183 263 N C 1.742 177.285 175.510 0.054 0.000 1.041 263 N CA 1.310 54.378 53.050 0.029 0.000 0.900 263 N CB -0.067 38.440 38.487 0.034 0.000 0.961 263 N HN 0.533 nan 8.380 nan 0.000 0.443 264 A N 0.893 123.771 122.820 0.096 0.000 1.970 264 A HA 0.063 4.363 4.320 -0.032 0.000 0.216 264 A C 2.220 179.858 177.584 0.091 0.000 1.170 264 A CA 0.409 52.529 52.037 0.138 0.000 0.645 264 A CB -0.221 18.966 19.000 0.312 0.000 0.816 264 A HN 0.117 nan 8.150 nan 0.000 0.447 265 I N -0.786 119.812 120.570 0.047 0.000 2.233 265 I HA -0.199 3.952 4.170 -0.032 0.000 0.243 265 I C 2.599 178.730 176.117 0.024 0.000 1.093 265 I CA 1.019 62.337 61.300 0.029 0.000 1.380 265 I CB -0.313 37.668 38.000 -0.032 0.000 1.067 265 I HN 0.254 nan 8.210 nan 0.000 0.413 266 R N 0.938 121.445 120.500 0.010 0.000 2.148 266 R HA -0.123 4.198 4.340 -0.032 0.000 0.227 266 R C 0.887 177.198 176.300 0.019 0.000 1.103 266 R CA 0.543 56.649 56.100 0.009 0.000 0.983 266 R CB -0.138 30.163 30.300 0.001 0.000 0.874 266 R HN 0.090 nan 8.270 nan 0.000 0.451 267 K N -0.263 120.155 120.400 0.029 0.000 3.338 267 K HA -0.128 4.173 4.320 -0.032 0.000 0.292 267 K C 0.661 177.275 176.600 0.023 0.000 1.268 267 K CA 1.194 57.500 56.287 0.031 0.000 0.853 267 K CB -1.925 30.591 32.500 0.028 0.000 1.342 267 K HN 0.449 nan 8.250 nan 0.000 0.501 268 T N -2.063 112.503 114.554 0.021 0.000 3.067 268 T HA 0.177 4.508 4.350 -0.032 0.000 0.261 268 T C 0.545 175.255 174.700 0.017 0.000 1.110 268 T CA 0.706 62.815 62.100 0.015 0.000 1.113 268 T CB 0.224 69.098 68.868 0.011 0.000 0.917 268 T HN 0.245 nan 8.240 nan 0.000 0.499 269 L N 0.721 121.959 121.223 0.024 0.000 2.564 269 L HA 0.418 4.739 4.340 -0.032 0.000 0.259 269 L C -0.720 176.169 176.870 0.031 0.000 1.101 269 L CA -0.971 53.882 54.840 0.022 0.000 0.900 269 L CB 1.296 43.368 42.059 0.021 0.000 1.110 269 L HN 0.012 nan 8.230 nan 0.000 0.468 270 K N 3.280 123.694 120.400 0.023 0.000 2.395 270 K HA 0.622 4.923 4.320 -0.032 0.000 0.283 270 K C -0.479 176.119 176.600 -0.003 0.000 1.068 270 K CA 0.792 57.094 56.287 0.025 0.000 1.039 270 K CB 0.341 32.850 32.500 0.015 0.000 0.924 270 K HN 0.748 nan 8.250 nan 0.000 0.468 271 A N 3.170 125.983 122.820 -0.012 0.000 2.583 271 A HA 0.728 5.029 4.320 -0.032 0.000 0.289 271 A C -1.542 175.819 177.584 -0.372 0.000 1.151 271 A CA -0.758 51.199 52.037 -0.134 0.000 0.695 271 A CB 1.941 20.869 19.000 -0.119 0.000 1.290 271 A HN 0.391 nan 8.150 nan 0.000 0.419 272 V N -0.367 119.210 119.914 -0.561 0.000 2.891 272 V HA 0.705 4.806 4.120 -0.032 0.000 0.304 272 V C -0.117 175.569 176.094 -0.681 0.000 1.171 272 V CA -0.174 61.573 62.300 -0.921 0.000 0.943 272 V CB 1.673 33.291 31.823 -0.342 0.000 1.037 272 V HN 1.699 nan 8.190 nan 0.000 0.427 273 A N 3.839 126.193 122.820 -0.776 0.000 2.318 273 A HA 0.954 5.255 4.320 -0.032 0.000 0.324 273 A C -0.896 176.703 177.584 0.025 0.000 1.170 273 A CA -0.542 51.373 52.037 -0.204 0.000 0.810 273 A CB 1.569 20.553 19.000 -0.027 0.000 1.198 273 A HN 0.773 nan 8.150 nan 0.000 0.484 274 V N 1.692 121.648 119.914 0.071 0.000 3.040 274 V HA 0.472 4.572 4.120 -0.032 0.000 0.312 274 V C -0.082 176.103 176.094 0.151 0.000 1.115 274 V CA -0.839 61.546 62.300 0.141 0.000 0.998 274 V CB 2.240 34.172 31.823 0.182 0.000 1.042 274 V HN 0.990 nan 8.190 nan 0.000 0.433 275 K N 1.130 121.624 120.400 0.157 0.000 2.110 275 K HA 0.643 4.944 4.320 -0.032 0.000 0.263 275 K C 0.368 177.036 176.600 0.112 0.000 0.975 275 K CA -0.179 56.179 56.287 0.118 0.000 0.895 275 K CB 1.372 33.928 32.500 0.093 0.000 1.060 275 K HN 0.954 nan 8.250 nan 0.000 0.448 276 G N 3.575 112.394 108.800 0.032 0.000 2.432 276 G HA2 0.054 3.995 3.960 -0.032 0.000 0.239 276 G HA3 0.054 3.995 3.960 -0.032 0.000 0.239 276 G C -1.518 173.298 174.900 -0.141 0.000 1.291 276 G CA -1.079 43.970 45.100 -0.085 0.000 0.863 276 G HN 0.572 nan 8.290 nan 0.000 0.560 277 P HA -0.140 nan 4.420 nan 0.000 0.213 277 P C 0.240 177.246 177.300 -0.490 0.000 1.170 277 P CA 1.336 64.097 63.100 -0.565 0.000 0.893 277 P CB 0.106 31.088 31.700 -1.196 0.000 0.784 278 Y N 0.047 120.289 120.300 -0.096 0.000 2.896 278 Y HA 0.442 4.972 4.550 -0.034 0.000 0.444 278 Y C 1.320 177.303 175.900 0.138 0.000 1.328 278 Y CA -0.726 57.372 58.100 -0.003 0.000 1.741 278 Y CB -0.915 37.465 38.460 -0.133 0.000 1.633 278 Y HN -0.023 nan 8.280 nan 0.000 0.748 279 F N -1.990 118.082 119.950 0.203 0.000 2.685 279 F HA 0.729 5.237 4.527 -0.031 0.000 0.315 279 F C 0.234 176.090 175.800 0.093 0.000 1.126 279 F CA -1.043 57.024 58.000 0.112 0.000 0.950 279 F CB 0.854 39.909 39.000 0.092 0.000 1.360 279 F HN 0.756 nan 8.300 nan 0.000 0.469 280 G N 1.640 110.585 108.800 0.241 0.000 2.594 280 G HA2 -0.328 3.612 3.960 -0.032 0.000 0.297 280 G HA3 -0.328 3.612 3.960 -0.032 0.000 0.297 280 G C 0.399 175.269 174.900 -0.050 0.000 1.273 280 G CA 0.749 45.897 45.100 0.081 0.000 0.974 280 G HN 0.916 nan 8.290 nan 0.000 0.552 281 D N 0.221 120.568 120.400 -0.089 0.000 2.123 281 D HA -0.082 4.539 4.640 -0.032 0.000 0.196 281 D C 2.534 178.783 176.300 -0.085 0.000 0.992 281 D CA 1.162 55.122 54.000 -0.067 0.000 0.833 281 D CB -0.188 40.578 40.800 -0.058 0.000 0.954 281 D HN 0.358 nan 8.370 nan 0.000 0.455 282 R N 0.714 121.099 120.500 -0.192 0.000 2.105 282 R HA -0.104 4.216 4.340 -0.032 0.000 0.239 282 R C 2.284 178.611 176.300 0.046 0.000 1.135 282 R CA 0.684 56.690 56.100 -0.158 0.000 0.967 282 R CB -0.238 29.833 30.300 -0.381 0.000 0.861 282 R HN 0.213 nan 8.270 nan 0.000 0.442 283 R N 1.146 121.668 120.500 0.036 0.000 2.062 283 R HA -0.117 4.203 4.340 -0.032 0.000 0.231 283 R C 1.992 178.355 176.300 0.105 0.000 1.136 283 R CA 1.645 57.819 56.100 0.125 0.000 0.948 283 R CB 0.027 30.388 30.300 0.102 0.000 0.845 283 R HN 0.100 nan 8.270 nan 0.000 0.430 284 K N -0.091 120.339 120.400 0.050 0.000 2.097 284 K HA -0.054 4.247 4.320 -0.032 0.000 0.205 284 K C 2.054 178.663 176.600 0.015 0.000 1.050 284 K CA 1.273 57.572 56.287 0.021 0.000 0.938 284 K CB -0.097 32.405 32.500 0.003 0.000 0.718 284 K HN 0.206 nan 8.250 nan 0.000 0.442 285 A N 0.838 123.678 122.820 0.034 0.000 1.969 285 A HA -0.138 4.162 4.320 -0.032 0.000 0.218 285 A C 1.927 179.547 177.584 0.060 0.000 1.169 285 A CA 0.971 53.024 52.037 0.027 0.000 0.635 285 A CB -0.528 18.491 19.000 0.032 0.000 0.810 285 A HN 0.317 nan 8.150 nan 0.000 0.445 286 F N 0.341 120.284 119.950 -0.011 0.000 2.206 286 F HA 0.019 4.531 4.527 -0.024 0.000 0.298 286 F C 1.834 177.579 175.800 -0.090 0.000 1.090 286 F CA 1.002 58.992 58.000 -0.017 0.000 1.323 286 F CB -0.155 38.866 39.000 0.034 0.000 1.028 286 F HN 0.114 nan 8.300 nan 0.000 0.492 287 L N -0.152 121.007 121.223 -0.107 0.000 2.131 287 L HA -0.202 4.119 4.340 -0.032 0.000 0.210 287 L C 2.215 178.958 176.870 -0.211 0.000 1.092 287 L CA 1.520 56.249 54.840 -0.185 0.000 0.759 287 L CB -0.667 41.342 42.059 -0.083 0.000 0.903 287 L HN 0.178 nan 8.230 nan 0.000 0.435 288 E N -0.118 119.985 120.200 -0.163 0.000 2.106 288 E HA -0.200 4.131 4.350 -0.032 0.000 0.192 288 E C 1.635 178.117 176.600 -0.198 0.000 0.984 288 E CA 1.064 57.372 56.400 -0.154 0.000 0.806 288 E CB -0.017 29.610 29.700 -0.123 0.000 0.750 288 E HN 0.457 nan 8.360 nan 0.000 0.458 289 D N 0.964 121.203 120.400 -0.267 0.000 2.097 289 D HA -0.129 4.492 4.640 -0.032 0.000 0.195 289 D C 2.064 178.158 176.300 -0.343 0.000 0.989 289 D CA 0.812 54.632 54.000 -0.301 0.000 0.827 289 D CB -0.234 40.332 40.800 -0.390 0.000 0.966 289 D HN 0.127 nan 8.370 nan 0.000 0.456 290 L N 0.567 121.498 121.223 -0.488 0.000 2.046 290 L HA -0.165 4.155 4.340 -0.032 0.000 0.208 290 L C 2.478 179.233 176.870 -0.192 0.000 1.077 290 L CA 1.170 55.798 54.840 -0.353 0.000 0.747 290 L CB -0.434 41.399 42.059 -0.377 0.000 0.896 290 L HN -0.003 nan 8.230 nan 0.000 0.432 291 A N -0.472 122.243 122.820 -0.175 0.000 1.933 291 A HA -0.131 4.169 4.320 -0.032 0.000 0.218 291 A C 2.325 179.848 177.584 -0.102 0.000 1.175 291 A CA 1.565 53.533 52.037 -0.115 0.000 0.628 291 A CB -0.703 18.234 19.000 -0.106 0.000 0.814 291 A HN 0.197 nan 8.150 nan 0.000 0.444 292 V N 0.296 120.139 119.914 -0.119 0.000 2.261 292 V HA -0.248 3.853 4.120 -0.032 0.000 0.246 292 V C 2.746 178.792 176.094 -0.079 0.000 1.047 292 V CA 2.141 64.383 62.300 -0.097 0.000 1.015 292 V CB -0.865 30.895 31.823 -0.104 0.000 0.642 292 V HN 0.607 nan 8.190 nan 0.000 0.446 293 V N -0.710 119.151 119.914 -0.088 0.000 2.667 293 V HA -0.108 3.993 4.120 -0.032 0.000 0.252 293 V C 2.200 178.267 176.094 -0.045 0.000 1.065 293 V CA 2.088 64.351 62.300 -0.061 0.000 1.083 293 V CB -1.204 30.585 31.823 -0.056 0.000 0.692 293 V HN 0.687 nan 8.190 nan 0.000 0.468 294 T N -3.166 111.357 114.554 -0.052 0.000 3.060 294 T HA 0.405 4.735 4.350 -0.032 0.000 0.249 294 T C 1.640 176.320 174.700 -0.033 0.000 1.079 294 T CA 0.718 62.797 62.100 -0.034 0.000 1.013 294 T CB 0.163 69.013 68.868 -0.031 0.000 0.975 294 T HN 1.639 nan 8.240 nan 0.000 0.518 295 G N 0.540 109.315 108.800 -0.042 0.000 2.160 295 G HA2 0.009 3.949 3.960 -0.032 0.000 0.244 295 G HA3 0.009 3.949 3.960 -0.032 0.000 0.244 295 G C 0.369 175.248 174.900 -0.035 0.000 1.022 295 G CA -0.099 44.979 45.100 -0.037 0.000 0.741 295 G HN 1.019 nan 8.290 nan 0.000 0.508 296 G N -1.617 107.158 108.800 -0.042 0.000 2.795 296 G HA2 0.708 4.649 3.960 -0.032 0.000 0.267 296 G HA3 0.708 4.649 3.960 -0.032 0.000 0.267 296 G C -0.426 174.446 174.900 -0.045 0.000 1.362 296 G CA 0.098 45.176 45.100 -0.037 0.000 1.048 296 G HN 0.630 nan 8.290 nan 0.000 0.547 297 Q N -0.647 119.128 119.800 -0.042 0.000 2.305 297 Q HA 0.460 4.780 4.340 -0.032 0.000 0.271 297 Q C -1.241 174.728 176.000 -0.051 0.000 1.046 297 Q CA -0.611 55.163 55.803 -0.048 0.000 0.798 297 Q CB 2.615 31.329 28.738 -0.039 0.000 1.286 297 Q HN 0.331 nan 8.270 nan 0.000 0.435 298 V N 3.568 123.442 119.914 -0.066 0.000 2.521 298 V HA 0.078 4.179 4.120 -0.032 0.000 0.286 298 V C 0.047 176.087 176.094 -0.090 0.000 1.034 298 V CA -0.143 62.112 62.300 -0.076 0.000 1.045 298 V CB 1.125 32.896 31.823 -0.086 0.000 0.974 298 V HN 0.556 nan 8.190 nan 0.000 0.480 299 V N 5.315 125.161 119.914 -0.112 0.000 2.389 299 V HA 0.231 4.332 4.120 -0.032 0.000 0.264 299 V C 0.342 176.249 176.094 -0.311 0.000 1.049 299 V CA -0.236 61.967 62.300 -0.161 0.000 0.932 299 V CB 0.835 32.604 31.823 -0.091 0.000 1.011 299 V HN 0.898 nan 8.190 nan 0.000 0.475 300 N N 7.329 125.906 118.700 -0.205 0.000 2.626 300 N HA 0.408 5.129 4.740 -0.032 0.000 0.249 300 N C -1.980 173.451 175.510 -0.131 0.000 1.021 300 N CA -2.200 50.736 53.050 -0.189 0.000 0.886 300 N CB 2.359 40.777 38.487 -0.115 0.000 1.149 300 N HN 0.145 nan 8.380 nan 0.000 0.517 301 P HA -0.055 nan 4.420 nan 0.000 0.218 301 P C 0.452 177.735 177.300 -0.028 0.000 1.148 301 P CA 0.929 64.000 63.100 -0.048 0.000 0.822 301 P CB 0.459 32.158 31.700 -0.001 0.000 0.784 302 D N -0.955 119.425 120.400 -0.033 0.000 2.218 302 D HA -0.070 4.551 4.640 -0.032 0.000 0.204 302 D C 1.809 178.097 176.300 -0.019 0.000 0.976 302 D CA 1.106 55.096 54.000 -0.016 0.000 0.853 302 D CB -0.470 40.322 40.800 -0.013 0.000 0.939 302 D HN 0.087 nan 8.370 nan 0.000 0.481 303 A N -0.901 121.901 122.820 -0.031 0.000 2.178 303 A HA 0.439 4.740 4.320 -0.032 0.000 0.211 303 A C 1.765 179.336 177.584 -0.022 0.000 1.157 303 A CA 1.171 53.192 52.037 -0.028 0.000 0.780 303 A CB 0.172 19.149 19.000 -0.038 0.000 0.828 303 A HN 0.252 nan 8.150 nan 0.000 0.476 304 G N -1.886 106.901 108.800 -0.021 0.000 2.192 304 G HA2 -0.182 3.759 3.960 -0.032 0.000 0.193 304 G HA3 -0.182 3.759 3.960 -0.032 0.000 0.193 304 G C 0.218 175.109 174.900 -0.013 0.000 0.999 304 G CA 0.037 45.129 45.100 -0.013 0.000 0.659 304 G HN 0.316 nan 8.290 nan 0.000 0.503 305 M N 0.622 120.208 119.600 -0.024 0.000 2.226 305 M HA 0.522 4.983 4.480 -0.032 0.000 0.324 305 M C 0.446 176.743 176.300 -0.005 0.000 1.112 305 M CA -0.108 55.180 55.300 -0.021 0.000 1.176 305 M CB 1.710 34.286 32.600 -0.041 0.000 1.430 305 M HN 0.445 nan 8.290 nan 0.000 0.462 306 V N 4.055 123.974 119.914 0.008 0.000 2.447 306 V HA 0.164 4.265 4.120 -0.032 0.000 0.292 306 V C 0.203 176.322 176.094 0.042 0.000 1.021 306 V CA -0.709 61.608 62.300 0.028 0.000 0.850 306 V CB 1.436 33.272 31.823 0.022 0.000 1.005 306 V HN 0.929 nan 8.190 nan 0.000 0.426 307 L N 5.853 127.124 121.223 0.079 0.000 2.021 307 L HA -0.120 4.201 4.340 -0.032 0.000 0.215 307 L C 2.519 179.421 176.870 0.053 0.000 1.074 307 L CA 2.906 57.803 54.840 0.095 0.000 0.760 307 L CB -0.825 41.322 42.059 0.146 0.000 0.889 307 L HN 0.941 nan 8.230 nan 0.000 0.433 308 R N -0.061 120.463 120.500 0.041 0.000 2.154 308 R HA -0.227 4.094 4.340 -0.032 0.000 0.248 308 R C 1.721 178.034 176.300 0.020 0.000 1.155 308 R CA 1.946 58.062 56.100 0.026 0.000 0.979 308 R CB -0.265 30.048 30.300 0.022 0.000 0.869 308 R HN 0.802 nan 8.270 nan 0.000 0.452 309 E N 0.094 120.306 120.200 0.020 0.000 2.481 309 E HA 0.052 4.383 4.350 -0.032 0.000 0.198 309 E C 0.289 176.896 176.600 0.012 0.000 1.027 309 E CA -0.115 56.293 56.400 0.014 0.000 0.900 309 E CB 0.457 30.164 29.700 0.010 0.000 0.993 309 E HN 0.207 nan 8.360 nan 0.000 0.482 310 V N -1.112 118.812 119.914 0.017 0.000 2.732 310 V HA 0.712 4.812 4.120 -0.032 0.000 0.297 310 V C 0.589 176.690 176.094 0.012 0.000 1.060 310 V CA -0.124 62.184 62.300 0.014 0.000 1.038 310 V CB 1.399 33.233 31.823 0.019 0.000 1.003 310 V HN 0.135 nan 8.190 nan 0.000 0.481 311 G N 1.471 110.275 108.800 0.007 0.000 2.938 311 G HA2 0.489 4.429 3.960 -0.032 0.000 0.258 311 G HA3 0.489 4.429 3.960 -0.032 0.000 0.258 311 G C 0.327 175.229 174.900 0.004 0.000 1.356 311 G CA -0.952 44.150 45.100 0.005 0.000 1.052 311 G HN 0.825 nan 8.290 nan 0.000 0.550 312 L N 0.729 121.953 121.223 0.001 0.000 2.261 312 L HA -0.072 4.249 4.340 -0.032 0.000 0.216 312 L C 2.968 179.836 176.870 -0.003 0.000 1.114 312 L CA 1.362 56.202 54.840 -0.000 0.000 0.777 312 L CB -0.225 41.833 42.059 -0.001 0.000 0.910 312 L HN 0.728 nan 8.230 nan 0.000 0.440 313 E N 0.126 120.323 120.200 -0.004 0.000 2.160 313 E HA -0.214 4.117 4.350 -0.032 0.000 0.195 313 E C 2.082 178.676 176.600 -0.010 0.000 0.991 313 E CA 1.431 57.826 56.400 -0.008 0.000 0.810 313 E CB -0.722 28.973 29.700 -0.008 0.000 0.742 313 E HN 0.357 nan 8.360 nan 0.000 0.466 314 V N 1.047 120.957 119.914 -0.008 0.000 3.217 314 V HA 0.042 4.143 4.120 -0.032 0.000 0.264 314 V C 1.201 177.288 176.094 -0.010 0.000 1.135 314 V CA 0.290 62.584 62.300 -0.010 0.000 1.142 314 V CB -0.284 31.537 31.823 -0.004 0.000 0.754 314 V HN 0.132 nan 8.190 nan 0.000 0.484 315 L N 0.578 121.796 121.223 -0.007 0.000 2.326 315 L HA 0.522 4.843 4.340 -0.032 0.000 0.278 315 L C 0.952 177.814 176.870 -0.013 0.000 1.092 315 L CA 0.219 55.054 54.840 -0.007 0.000 0.810 315 L CB 0.778 42.834 42.059 -0.003 0.000 1.153 315 L HN 0.224 nan 8.230 nan 0.000 0.439 316 G N 1.212 110.003 108.800 -0.014 0.000 2.535 316 G HA2 0.600 4.541 3.960 -0.032 0.000 0.303 316 G HA3 0.600 4.541 3.960 -0.032 0.000 0.303 316 G C -0.653 174.240 174.900 -0.011 0.000 1.237 316 G CA -0.258 44.831 45.100 -0.018 0.000 0.986 316 G HN 0.646 nan 8.290 nan 0.000 0.494 317 S N -2.153 113.541 115.700 -0.010 0.000 2.588 317 S HA 0.850 5.301 4.470 -0.032 0.000 0.275 317 S C -0.693 173.906 174.600 -0.002 0.000 1.130 317 S CA -0.179 58.018 58.200 -0.006 0.000 0.855 317 S CB 1.973 65.170 63.200 -0.006 0.000 1.116 317 S HN 2.021 nan 8.310 nan 0.000 0.472 318 A N 1.113 123.934 122.820 0.002 0.000 2.547 318 A HA 0.732 5.033 4.320 -0.032 0.000 0.297 318 A C 0.441 178.029 177.584 0.006 0.000 1.056 318 A CA -0.802 51.239 52.037 0.006 0.000 0.688 318 A CB 1.474 20.482 19.000 0.013 0.000 1.282 318 A HN 0.956 nan 8.150 nan 0.000 0.400 319 R N 0.222 120.727 120.500 0.008 0.000 2.092 319 R HA 0.009 4.330 4.340 -0.032 0.000 0.231 319 R C 0.714 177.018 176.300 0.006 0.000 1.119 319 R CA 1.648 57.752 56.100 0.007 0.000 0.970 319 R CB 0.108 30.414 30.300 0.010 0.000 0.864 319 R HN 0.675 nan 8.270 nan 0.000 0.440 320 R N -0.332 120.173 120.500 0.008 0.000 2.626 320 R HA 0.331 4.652 4.340 -0.032 0.000 0.274 320 R C -2.022 174.281 176.300 0.005 0.000 1.031 320 R CA -0.620 55.483 56.100 0.005 0.000 0.898 320 R CB 2.265 32.568 30.300 0.005 0.000 1.222 320 R HN -0.019 nan 8.270 nan 0.000 0.455 321 V N 3.675 123.587 119.914 -0.002 0.000 2.638 321 V HA 0.510 4.610 4.120 -0.032 0.000 0.306 321 V C -0.891 175.193 176.094 -0.016 0.000 1.052 321 V CA -0.766 61.530 62.300 -0.007 0.000 0.885 321 V CB 2.106 33.925 31.823 -0.006 0.000 0.999 321 V HN 0.515 nan 8.190 nan 0.000 0.424 322 V N 5.230 125.129 119.914 -0.026 0.000 2.447 322 V HA 0.451 4.552 4.120 -0.032 0.000 0.292 322 V C -0.462 175.607 176.094 -0.042 0.000 1.021 322 V CA -0.521 61.763 62.300 -0.027 0.000 0.850 322 V CB 1.990 33.797 31.823 -0.026 0.000 1.005 322 V HN 0.618 nan 8.190 nan 0.000 0.426 323 V N 4.283 124.195 119.914 -0.004 0.000 2.370 323 V HA 0.545 4.646 4.120 -0.032 0.000 0.283 323 V C 0.400 176.552 176.094 0.097 0.000 1.023 323 V CA -0.025 62.284 62.300 0.014 0.000 0.857 323 V CB 1.716 33.590 31.823 0.086 0.000 0.985 323 V HN 0.881 nan 8.190 nan 0.000 0.443 324 S N 2.937 118.626 115.700 -0.019 0.000 2.718 324 S HA 0.353 4.804 4.470 -0.032 0.000 0.292 324 S C 1.204 175.603 174.600 -0.334 0.000 1.125 324 S CA -0.716 57.464 58.200 -0.033 0.000 1.013 324 S CB 1.314 64.467 63.200 -0.078 0.000 1.192 324 S HN 0.807 nan 8.310 nan 0.000 0.535 325 K N 0.657 120.818 120.400 -0.399 0.000 2.097 325 K HA -0.148 4.153 4.320 -0.032 0.000 0.206 325 K C 0.103 176.369 176.600 -0.557 0.000 1.049 325 K CA 2.037 57.858 56.287 -0.776 0.000 0.933 325 K CB -0.150 32.161 32.500 -0.315 0.000 0.717 325 K HN 0.687 nan 8.250 nan 0.000 0.442 326 D N -0.827 119.387 120.400 -0.311 0.000 2.620 326 D HA 0.099 4.720 4.640 -0.032 0.000 0.260 326 D C -1.023 175.169 176.300 -0.179 0.000 1.367 326 D CA -0.561 53.309 54.000 -0.217 0.000 0.805 326 D CB 0.365 41.080 40.800 -0.141 0.000 1.096 326 D HN 0.333 nan 8.370 nan 0.000 0.488 327 D N -2.212 118.059 120.400 -0.215 0.000 2.654 327 D HA 0.494 5.115 4.640 -0.032 0.000 0.231 327 D C -1.254 174.856 176.300 -0.317 0.000 1.239 327 D CA -0.627 53.229 54.000 -0.240 0.000 0.790 327 D CB 1.539 42.237 40.800 -0.170 0.000 1.480 327 D HN -0.173 nan 8.370 nan 0.000 0.442 328 T N 0.582 114.813 114.554 -0.539 0.000 2.886 328 T HA 0.626 4.957 4.350 -0.032 0.000 0.292 328 T C -1.114 173.287 174.700 -0.498 0.000 1.012 328 T CA -0.651 61.093 62.100 -0.594 0.000 0.982 328 T CB 1.669 69.950 68.868 -0.978 0.000 1.018 328 T HN 0.393 nan 8.240 nan 0.000 0.451 329 V N 3.946 123.716 119.914 -0.240 0.000 2.638 329 V HA 0.588 4.689 4.120 -0.032 0.000 0.306 329 V C -0.753 175.321 176.094 -0.034 0.000 1.052 329 V CA -0.797 61.442 62.300 -0.101 0.000 0.885 329 V CB 1.900 33.689 31.823 -0.057 0.000 0.999 329 V HN 0.789 nan 8.190 nan 0.000 0.424 330 I N 4.434 125.024 120.570 0.033 0.000 2.436 330 I HA 0.553 4.704 4.170 -0.032 0.000 0.289 330 I C -0.785 175.363 176.117 0.052 0.000 1.010 330 I CA -0.839 60.492 61.300 0.050 0.000 1.098 330 I CB 2.142 40.196 38.000 0.091 0.000 1.266 330 I HN 0.264 nan 8.210 nan 0.000 0.434 331 V N 4.811 124.747 119.914 0.036 0.000 2.459 331 V HA 0.322 4.422 4.120 -0.032 0.000 0.295 331 V C -0.546 175.568 176.094 0.033 0.000 1.029 331 V CA -0.621 61.703 62.300 0.040 0.000 0.874 331 V CB 1.492 33.334 31.823 0.032 0.000 0.985 331 V HN 0.814 nan 8.190 nan 0.000 0.438 332 D N 3.128 123.550 120.400 0.037 0.000 3.133 332 D HA -0.125 4.495 4.640 -0.032 0.000 0.239 332 D C 0.578 176.887 176.300 0.015 0.000 1.136 332 D CA 1.297 55.313 54.000 0.026 0.000 0.898 332 D CB -0.309 40.505 40.800 0.024 0.000 0.959 332 D HN 0.879 nan 8.370 nan 0.000 0.415 333 G N -0.097 108.710 108.800 0.011 0.000 2.539 333 G HA2 0.466 4.407 3.960 -0.032 0.000 0.258 333 G HA3 0.466 4.407 3.960 -0.032 0.000 0.258 333 G C 1.178 176.074 174.900 -0.006 0.000 1.202 333 G CA -0.165 44.935 45.100 0.001 0.000 0.851 333 G HN 0.344 nan 8.290 nan 0.000 0.556 334 G N -0.242 108.552 108.800 -0.010 0.000 3.327 334 G HA2 0.417 4.357 3.960 -0.032 0.000 0.240 334 G HA3 0.417 4.357 3.960 -0.032 0.000 0.240 334 G C 0.846 175.735 174.900 -0.019 0.000 1.222 334 G CA 0.364 45.456 45.100 -0.012 0.000 0.871 334 G HN 0.858 nan 8.290 nan 0.000 0.525 335 G N 0.299 109.085 108.800 -0.024 0.000 2.636 335 G HA2 0.409 4.350 3.960 -0.032 0.000 0.246 335 G HA3 0.409 4.350 3.960 -0.032 0.000 0.246 335 G C 0.556 175.440 174.900 -0.027 0.000 1.216 335 G CA 0.378 45.460 45.100 -0.030 0.000 0.854 335 G HN 0.401 nan 8.290 nan 0.000 0.572 336 T N -1.983 112.554 114.554 -0.029 0.000 2.899 336 T HA 0.505 4.836 4.350 -0.032 0.000 0.284 336 T C 1.599 176.282 174.700 -0.027 0.000 1.004 336 T CA 0.259 62.343 62.100 -0.026 0.000 1.043 336 T CB 1.610 70.462 68.868 -0.025 0.000 1.013 336 T HN 0.838 nan 8.240 nan 0.000 0.518 337 A N 0.617 123.423 122.820 -0.024 0.000 1.902 337 A HA -0.056 4.244 4.320 -0.032 0.000 0.217 337 A C 2.267 179.836 177.584 -0.025 0.000 1.181 337 A CA 1.816 53.838 52.037 -0.025 0.000 0.623 337 A CB -1.092 17.896 19.000 -0.021 0.000 0.818 337 A HN 1.040 nan 8.150 nan 0.000 0.443 338 E N -0.265 119.921 120.200 -0.024 0.000 2.106 338 E HA -0.051 4.280 4.350 -0.032 0.000 0.192 338 E C 2.076 178.660 176.600 -0.028 0.000 0.984 338 E CA 0.904 57.290 56.400 -0.023 0.000 0.806 338 E CB -0.242 29.446 29.700 -0.020 0.000 0.750 338 E HN 0.530 nan 8.360 nan 0.000 0.458 339 A N 0.424 123.224 122.820 -0.033 0.000 1.877 339 A HA -0.130 4.171 4.320 -0.032 0.000 0.216 339 A C 2.382 179.940 177.584 -0.044 0.000 1.186 339 A CA 1.444 53.455 52.037 -0.043 0.000 0.620 339 A CB -0.662 18.310 19.000 -0.048 0.000 0.822 339 A HN 0.219 nan 8.150 nan 0.000 0.443 340 V N -0.125 119.765 119.914 -0.041 0.000 2.295 340 V HA -0.231 3.870 4.120 -0.032 0.000 0.246 340 V C 3.074 179.150 176.094 -0.031 0.000 1.049 340 V CA 1.941 64.217 62.300 -0.040 0.000 1.024 340 V CB -1.287 30.512 31.823 -0.040 0.000 0.648 340 V HN 0.612 nan 8.190 nan 0.000 0.447 341 A N 0.340 123.143 122.820 -0.027 0.000 1.908 341 A HA -0.256 4.045 4.320 -0.032 0.000 0.218 341 A C 2.048 179.626 177.584 -0.010 0.000 1.181 341 A CA 2.290 54.314 52.037 -0.020 0.000 0.627 341 A CB -0.745 18.243 19.000 -0.020 0.000 0.818 341 A HN 0.585 nan 8.150 nan 0.000 0.445 342 N N -0.674 118.019 118.700 -0.012 0.000 2.120 342 N HA -0.140 4.580 4.740 -0.032 0.000 0.188 342 N C 1.825 177.345 175.510 0.016 0.000 1.024 342 N CA 1.507 54.556 53.050 -0.001 0.000 0.852 342 N CB -0.390 38.088 38.487 -0.015 0.000 1.003 342 N HN 0.439 nan 8.380 nan 0.000 0.424 343 R N 1.010 121.503 120.500 -0.012 0.000 2.096 343 R HA 0.094 4.415 4.340 -0.032 0.000 0.235 343 R C 1.842 178.171 176.300 0.049 0.000 1.127 343 R CA 1.467 57.561 56.100 -0.010 0.000 0.968 343 R CB -0.831 29.437 30.300 -0.053 0.000 0.861 343 R HN 0.214 nan 8.270 nan 0.000 0.440 344 A N 0.827 123.659 122.820 0.020 0.000 1.902 344 A HA -0.189 4.112 4.320 -0.032 0.000 0.217 344 A C 2.097 179.698 177.584 0.027 0.000 1.181 344 A CA 1.773 53.820 52.037 0.017 0.000 0.623 344 A CB -0.607 18.389 19.000 -0.007 0.000 0.818 344 A HN 0.434 nan 8.150 nan 0.000 0.443 345 K N -1.056 119.362 120.400 0.030 0.000 2.097 345 K HA -0.252 4.049 4.320 -0.032 0.000 0.206 345 K C 2.083 178.707 176.600 0.040 0.000 1.049 345 K CA 1.609 57.911 56.287 0.024 0.000 0.933 345 K CB -0.446 32.067 32.500 0.021 0.000 0.717 345 K HN 0.708 nan 8.250 nan 0.000 0.442 346 H N 1.115 120.170 119.070 -0.026 0.000 2.321 346 H HA -0.102 4.439 4.556 -0.023 0.000 0.300 346 H C 2.083 177.394 175.328 -0.027 0.000 1.087 346 H CA 1.855 57.888 56.048 -0.026 0.000 1.319 346 H CB -0.085 29.660 29.762 -0.028 0.000 1.379 346 H HN 0.219 nan 8.280 nan 0.000 0.501 347 L N 0.293 121.562 121.223 0.077 0.000 2.046 347 L HA -0.158 4.163 4.340 -0.032 0.000 0.208 347 L C 3.140 179.976 176.870 -0.057 0.000 1.077 347 L CA 1.099 55.943 54.840 0.006 0.000 0.747 347 L CB -0.315 41.771 42.059 0.046 0.000 0.896 347 L HN 0.206 nan 8.230 nan 0.000 0.432 348 R N -0.288 120.188 120.500 -0.039 0.000 2.096 348 R HA -0.138 4.182 4.340 -0.032 0.000 0.235 348 R C 2.399 178.658 176.300 -0.068 0.000 1.127 348 R CA 1.300 57.373 56.100 -0.045 0.000 0.968 348 R CB -0.417 29.866 30.300 -0.029 0.000 0.861 348 R HN 0.365 nan 8.270 nan 0.000 0.440 349 A N 1.221 123.984 122.820 -0.095 0.000 1.898 349 A HA -0.151 4.149 4.320 -0.032 0.000 0.216 349 A C 1.870 179.372 177.584 -0.137 0.000 1.181 349 A CA 1.197 53.167 52.037 -0.111 0.000 0.620 349 A CB -0.197 18.726 19.000 -0.129 0.000 0.819 349 A HN 0.141 nan 8.150 nan 0.000 0.442 350 E N 0.081 120.163 120.200 -0.197 0.000 2.153 350 E HA -0.137 4.194 4.350 -0.032 0.000 0.194 350 E C 1.913 178.450 176.600 -0.105 0.000 0.988 350 E CA 0.932 57.227 56.400 -0.175 0.000 0.811 350 E CB -0.403 29.172 29.700 -0.208 0.000 0.746 350 E HN 0.745 nan 8.360 nan 0.000 0.466 351 I N 0.964 121.481 120.570 -0.088 0.000 2.315 351 I HA -0.244 3.907 4.170 -0.032 0.000 0.248 351 I C 1.369 177.455 176.117 -0.050 0.000 1.117 351 I CA 1.228 62.490 61.300 -0.063 0.000 1.404 351 I CB -0.161 37.807 38.000 -0.054 0.000 1.071 351 I HN -0.053 nan 8.210 nan 0.000 0.419 352 D N 0.539 120.908 120.400 -0.051 0.000 2.277 352 D HA -0.083 4.538 4.640 -0.032 0.000 0.208 352 D C 1.689 177.966 176.300 -0.037 0.000 0.962 352 D CA 0.839 54.816 54.000 -0.039 0.000 0.865 352 D CB 0.084 40.861 40.800 -0.037 0.000 0.939 352 D HN 0.166 nan 8.370 nan 0.000 0.510 353 K N -0.068 120.303 120.400 -0.048 0.000 2.387 353 K HA 0.155 4.456 4.320 -0.032 0.000 0.198 353 K C 0.207 176.786 176.600 -0.035 0.000 1.022 353 K CA -0.078 56.184 56.287 -0.042 0.000 1.128 353 K CB 0.730 33.198 32.500 -0.052 0.000 0.853 353 K HN -0.080 nan 8.250 nan 0.000 0.523 354 S N 1.169 116.848 115.700 -0.034 0.000 2.475 354 S HA 0.070 4.521 4.470 -0.032 0.000 0.281 354 S C -0.110 174.485 174.600 -0.010 0.000 1.198 354 S CA -0.544 57.641 58.200 -0.025 0.000 1.063 354 S CB 1.066 64.245 63.200 -0.033 0.000 0.972 354 S HN 0.118 nan 8.310 nan 0.000 0.486 355 D N 2.991 123.391 120.400 0.000 0.000 2.525 355 D HA 0.254 4.875 4.640 -0.032 0.000 0.229 355 D C -0.454 175.860 176.300 0.023 0.000 1.202 355 D CA 0.034 54.039 54.000 0.009 0.000 0.828 355 D CB 0.272 41.076 40.800 0.007 0.000 1.008 355 D HN 0.343 nan 8.370 nan 0.000 0.493 356 S N -0.649 115.070 115.700 0.032 0.000 2.647 356 S HA 0.238 4.689 4.470 -0.032 0.000 0.300 356 S C 0.375 175.019 174.600 0.074 0.000 1.129 356 S CA -0.725 57.513 58.200 0.064 0.000 1.029 356 S CB 1.359 64.611 63.200 0.087 0.000 1.007 356 S HN -0.076 nan 8.310 nan 0.000 0.484 357 D N 3.483 123.940 120.400 0.094 0.000 2.117 357 D HA -0.073 4.547 4.640 -0.032 0.000 0.197 357 D C 1.439 177.826 176.300 0.145 0.000 0.987 357 D CA 1.148 55.205 54.000 0.096 0.000 0.829 357 D CB -0.050 40.811 40.800 0.101 0.000 0.961 357 D HN 0.775 nan 8.370 nan 0.000 0.460 358 W N 1.507 122.798 121.300 -0.015 0.000 2.333 358 W HA -0.213 4.429 4.660 -0.031 0.000 0.316 358 W C 1.265 177.764 176.519 -0.032 0.000 1.215 358 W CA 1.187 58.521 57.345 -0.018 0.000 1.278 358 W CB -0.027 29.426 29.460 -0.010 0.000 1.154 358 W HN -0.057 nan 8.180 nan 0.000 0.486 359 D N -0.245 120.172 120.400 0.027 0.000 2.097 359 D HA -0.175 4.446 4.640 -0.032 0.000 0.195 359 D C 2.222 178.433 176.300 -0.149 0.000 0.989 359 D CA 1.618 55.554 54.000 -0.107 0.000 0.827 359 D CB -0.553 40.237 40.800 -0.016 0.000 0.966 359 D HN 0.170 nan 8.370 nan 0.000 0.456 360 R N 0.434 120.885 120.500 -0.081 0.000 2.091 360 R HA -0.146 4.175 4.340 -0.032 0.000 0.238 360 R C 2.227 178.455 176.300 -0.121 0.000 1.136 360 R CA 1.319 57.370 56.100 -0.080 0.000 0.959 360 R CB -0.176 30.101 30.300 -0.037 0.000 0.856 360 R HN 0.321 nan 8.270 nan 0.000 0.437 361 E N 0.592 120.699 120.200 -0.156 0.000 2.110 361 E HA -0.192 4.138 4.350 -0.032 0.000 0.193 361 E C 1.482 177.916 176.600 -0.277 0.000 0.988 361 E CA 1.048 57.330 56.400 -0.196 0.000 0.804 361 E CB 0.259 29.830 29.700 -0.216 0.000 0.745 361 E HN 0.091 nan 8.360 nan 0.000 0.458 362 K N 0.474 120.634 120.400 -0.400 0.000 2.057 362 K HA -0.112 4.189 4.320 -0.032 0.000 0.206 362 K C 2.311 178.748 176.600 -0.270 0.000 1.050 362 K CA 0.791 56.824 56.287 -0.424 0.000 0.935 362 K CB -0.464 31.719 32.500 -0.529 0.000 0.715 362 K HN 0.277 nan 8.250 nan 0.000 0.439 363 L N 0.230 121.331 121.223 -0.204 0.000 2.046 363 L HA -0.118 4.203 4.340 -0.032 0.000 0.208 363 L C 2.538 179.357 176.870 -0.085 0.000 1.077 363 L CA 1.460 56.226 54.840 -0.123 0.000 0.747 363 L CB -0.957 41.042 42.059 -0.101 0.000 0.896 363 L HN 0.279 nan 8.230 nan 0.000 0.432 364 G N 0.580 109.325 108.800 -0.093 0.000 2.418 364 G HA2 -0.278 3.663 3.960 -0.032 0.000 0.217 364 G HA3 -0.278 3.663 3.960 -0.032 0.000 0.217 364 G C 1.399 176.273 174.900 -0.043 0.000 1.158 364 G CA 0.935 45.999 45.100 -0.060 0.000 0.771 364 G HN 0.639 nan 8.290 nan 0.000 0.545 365 E N 0.171 120.330 120.200 -0.069 0.000 2.150 365 E HA -0.053 4.278 4.350 -0.032 0.000 0.193 365 E C 2.428 179.041 176.600 0.023 0.000 0.985 365 E CA 0.486 56.867 56.400 -0.031 0.000 0.814 365 E CB -0.285 29.376 29.700 -0.066 0.000 0.752 365 E HN 0.354 nan 8.360 nan 0.000 0.466 366 R N 0.118 120.626 120.500 0.014 0.000 2.092 366 R HA -0.067 4.254 4.340 -0.032 0.000 0.231 366 R C 2.428 178.782 176.300 0.090 0.000 1.119 366 R CA 1.129 57.293 56.100 0.107 0.000 0.970 366 R CB -0.316 30.039 30.300 0.092 0.000 0.864 366 R HN 0.209 nan 8.270 nan 0.000 0.440 367 L N 0.570 121.816 121.223 0.038 0.000 2.046 367 L HA -0.070 4.250 4.340 -0.032 0.000 0.208 367 L C 2.145 179.030 176.870 0.025 0.000 1.077 367 L CA 1.955 56.809 54.840 0.024 0.000 0.747 367 L CB -0.608 41.452 42.059 0.002 0.000 0.896 367 L HN 0.106 nan 8.230 nan 0.000 0.432 368 A N -0.588 122.251 122.820 0.032 0.000 1.902 368 A HA -0.201 4.100 4.320 -0.032 0.000 0.217 368 A C 2.323 179.948 177.584 0.068 0.000 1.181 368 A CA 1.846 53.908 52.037 0.041 0.000 0.623 368 A CB -0.471 18.559 19.000 0.051 0.000 0.818 368 A HN 0.503 nan 8.150 nan 0.000 0.443 369 K N -0.860 119.604 120.400 0.106 0.000 2.026 369 K HA -0.111 4.190 4.320 -0.032 0.000 0.208 369 K C 1.957 178.626 176.600 0.115 0.000 1.048 369 K CA 1.319 57.698 56.287 0.153 0.000 0.929 369 K CB -0.519 32.131 32.500 0.250 0.000 0.713 369 K HN 0.367 nan 8.250 nan 0.000 0.439 370 L N 1.516 122.791 121.223 0.087 0.000 1.991 370 L HA -0.306 4.014 4.340 -0.032 0.000 0.221 370 L C 2.330 179.198 176.870 -0.004 0.000 1.079 370 L CA 2.271 57.128 54.840 0.029 0.000 0.778 370 L CB -0.720 41.346 42.059 0.011 0.000 0.893 370 L HN 0.212 nan 8.230 nan 0.000 0.437 371 A N -0.796 122.007 122.820 -0.028 0.000 1.917 371 A HA -0.179 4.122 4.320 -0.032 0.000 0.219 371 A C 2.250 179.763 177.584 -0.118 0.000 1.182 371 A CA 1.876 53.858 52.037 -0.091 0.000 0.633 371 A CB -1.642 17.274 19.000 -0.140 0.000 0.819 371 A HN 0.597 nan 8.150 nan 0.000 0.448 372 G N -1.433 107.332 108.800 -0.060 0.000 2.744 372 G HA2 0.220 4.161 3.960 -0.032 0.000 0.211 372 G HA3 0.220 4.161 3.960 -0.032 0.000 0.211 372 G C 1.193 176.138 174.900 0.075 0.000 1.143 372 G CA 0.990 46.103 45.100 0.021 0.000 0.788 372 G HN 0.718 nan 8.290 nan 0.000 0.534 373 G N -0.469 108.359 108.800 0.047 0.000 2.683 373 G HA2 0.230 4.171 3.960 -0.032 0.000 0.213 373 G HA3 0.230 4.171 3.960 -0.032 0.000 0.213 373 G C 0.458 175.372 174.900 0.023 0.000 1.142 373 G CA 0.190 45.320 45.100 0.049 0.000 0.793 373 G HN 0.316 nan 8.290 nan 0.000 0.534 374 V N 0.907 120.821 119.914 0.001 0.000 2.743 374 V HA 0.700 4.801 4.120 -0.032 0.000 0.301 374 V C 0.430 176.526 176.094 0.002 0.000 1.057 374 V CA -0.701 61.595 62.300 -0.007 0.000 1.006 374 V CB 1.413 33.221 31.823 -0.025 0.000 1.024 374 V HN 0.363 nan 8.190 nan 0.000 0.473 375 A N 5.462 128.284 122.820 0.003 0.000 2.388 375 A HA 0.620 4.921 4.320 -0.032 0.000 0.257 375 A C -0.557 177.029 177.584 0.004 0.000 1.095 375 A CA -0.230 51.812 52.037 0.009 0.000 0.791 375 A CB 0.518 19.522 19.000 0.007 0.000 1.029 375 A HN 0.854 nan 8.150 nan 0.000 0.489 376 V N 4.490 124.412 119.914 0.012 0.000 2.555 376 V HA 0.542 4.643 4.120 -0.032 0.000 0.302 376 V C 0.443 176.544 176.094 0.011 0.000 1.038 376 V CA 0.097 62.402 62.300 0.008 0.000 0.887 376 V CB 0.618 32.449 31.823 0.013 0.000 0.991 376 V HN 1.405 nan 8.190 nan 0.000 0.434 377 I N 0.000 120.574 120.570 0.006 0.000 2.984 377 I HA 0.000 4.151 4.170 -0.032 0.000 0.288 377 I CA 0.000 61.304 61.300 0.006 0.000 1.566 377 I CB 0.000 38.005 38.000 0.009 0.000 1.214 377 I HN 0.000 nan 8.210 nan 0.000 0.494