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 1dk7_1_A DATA FIRST_RESID 191 DATA SEQUENCE EGMQFDRGYL SPYFINKPET GAVELESPFI LLADKKISNI REMLPVLEAV DATA SEQUENCE AKAGKPLLII AEDVEGEALA TLVVNTMRGI VKVAAVKAPG FGDRRKAMLQ DATA SEQUENCE DIATLTGGTV ISEEIGMELE KATLEDLGQA KRVVINKDTT TIIDGV 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 191 E HA 0.000 nan 4.350 nan 0.000 0.291 191 E C 0.000 176.597 176.600 -0.005 0.000 1.382 191 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 191 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 192 G N 0.514 109.315 108.800 0.000 0.000 2.716 192 G HA2 0.175 4.135 3.960 -0.000 0.000 0.686 192 G HA3 0.175 4.135 3.960 -0.000 0.000 0.686 192 G C 0.282 175.192 174.900 0.016 0.000 1.337 192 G CA -0.024 45.079 45.100 0.005 0.000 0.829 192 G HN 1.396 nan 8.290 nan 0.000 0.599 193 M N 1.612 121.233 119.600 0.035 0.000 2.217 193 M HA 0.462 4.942 4.480 -0.000 0.000 0.352 193 M C 0.273 176.622 176.300 0.083 0.000 1.376 193 M CA 0.130 55.471 55.300 0.068 0.000 1.107 193 M CB 0.433 33.088 32.600 0.091 0.000 1.723 193 M HN 0.739 nan 8.290 nan 0.000 0.461 194 Q N 6.244 126.092 119.800 0.080 0.000 2.304 194 Q HA 0.513 4.853 4.340 -0.000 0.000 0.270 194 Q C -2.072 173.990 176.000 0.104 0.000 1.035 194 Q CA -0.787 55.025 55.803 0.016 0.000 0.781 194 Q CB 1.438 30.151 28.738 -0.042 0.000 1.261 194 Q HN 0.726 nan 8.270 nan 0.000 0.444 195 F N 0.292 120.231 119.950 -0.019 0.000 2.556 195 F HA 0.528 5.055 4.527 -0.000 0.000 0.327 195 F C -0.310 175.476 175.800 -0.022 0.000 1.059 195 F CA -1.285 56.705 58.000 -0.017 0.000 0.953 195 F CB 0.938 39.926 39.000 -0.019 0.000 1.227 195 F HN 0.319 nan 8.300 nan 0.000 0.478 196 D N 3.005 123.498 120.400 0.154 0.000 2.688 196 D HA 0.163 4.803 4.640 -0.000 0.000 0.228 196 D C -0.205 176.137 176.300 0.069 0.000 1.116 196 D CA 0.304 54.335 54.000 0.051 0.000 1.023 196 D CB -0.228 40.610 40.800 0.063 0.000 1.100 196 D HN 0.287 nan 8.370 nan 0.000 0.487 197 R N 0.256 120.753 120.500 -0.006 0.000 2.522 197 R HA 0.514 4.854 4.340 -0.000 0.000 0.283 197 R C 0.217 176.436 176.300 -0.136 0.000 1.074 197 R CA -0.659 55.456 56.100 0.024 0.000 0.925 197 R CB 2.142 32.586 30.300 0.241 0.000 1.205 197 R HN 0.240 nan 8.270 nan 0.000 0.436 198 G N 1.089 109.803 108.800 -0.142 0.000 2.642 198 G HA2 0.432 4.392 3.960 -0.000 0.000 0.291 198 G HA3 0.432 4.392 3.960 -0.000 0.000 0.291 198 G C -0.659 174.161 174.900 -0.133 0.000 1.345 198 G CA -0.527 44.409 45.100 -0.273 0.000 1.043 198 G HN 0.435 nan 8.290 nan 0.000 0.528 199 Y N -0.898 119.425 120.300 0.039 0.000 2.702 199 Y HA 0.244 4.794 4.550 0.000 0.000 0.336 199 Y C 1.188 177.183 175.900 0.159 0.000 1.235 199 Y CA -1.054 57.121 58.100 0.126 0.000 1.492 199 Y CB 0.230 38.799 38.460 0.181 0.000 1.308 199 Y HN 0.183 nan 8.280 nan 0.000 0.589 200 L N 1.951 123.458 121.223 0.473 0.000 2.610 200 L HA 0.077 4.417 4.340 -0.000 0.000 0.232 200 L C 0.648 177.696 176.870 0.297 0.000 1.149 200 L CA 0.918 55.966 54.840 0.347 0.000 0.872 200 L CB -0.220 42.026 42.059 0.311 0.000 0.992 200 L HN 0.792 nan 8.230 nan 0.000 0.447 201 S N -1.666 114.218 115.700 0.307 0.000 2.563 201 S HA 0.319 4.789 4.470 -0.000 0.000 0.279 201 S C -2.342 172.000 174.600 -0.430 0.000 1.155 201 S CA -0.842 57.317 58.200 -0.069 0.000 0.928 201 S CB 1.687 64.659 63.200 -0.380 0.000 1.107 201 S HN -0.247 nan 8.310 nan 0.000 0.462 202 P HA 0.028 nan 4.420 nan 0.000 0.223 202 P C 0.347 177.127 177.300 -0.867 0.000 1.151 202 P CA 0.796 63.229 63.100 -1.112 0.000 0.787 202 P CB -0.106 31.136 31.700 -0.762 0.000 0.788 203 Y N -2.749 117.292 120.300 -0.432 0.000 2.619 203 Y HA 0.027 4.577 4.550 -0.000 0.000 0.308 203 Y C 1.425 177.153 175.900 -0.287 0.000 1.192 203 Y CA 0.483 58.382 58.100 -0.335 0.000 1.319 203 Y CB -0.976 37.290 38.460 -0.324 0.000 1.030 203 Y HN -0.060 nan 8.280 nan 0.000 0.517 204 F N -0.667 119.198 119.950 -0.140 0.000 2.698 204 F HA 0.171 4.698 4.527 -0.000 0.000 0.295 204 F C 1.018 176.764 175.800 -0.091 0.000 1.124 204 F CA -0.874 57.084 58.000 -0.069 0.000 1.426 204 F CB -0.304 38.674 39.000 -0.036 0.000 1.120 204 F HN -0.174 nan 8.300 nan 0.000 0.583 205 I N 2.889 123.436 120.570 -0.039 0.000 2.821 205 I HA -0.169 4.001 4.170 -0.000 0.000 0.294 205 I C 0.962 177.082 176.117 0.005 0.000 1.210 205 I CA 0.504 61.776 61.300 -0.048 0.000 1.430 205 I CB 0.298 38.198 38.000 -0.166 0.000 1.356 205 I HN 0.228 nan 8.210 nan 0.000 0.563 206 N N 5.377 124.095 118.700 0.030 0.000 2.159 206 N HA 0.050 4.790 4.740 -0.000 0.000 0.217 206 N C -0.339 175.183 175.510 0.019 0.000 1.223 206 N CA -0.220 52.848 53.050 0.031 0.000 0.896 206 N CB 0.674 39.187 38.487 0.044 0.000 1.064 206 N HN 0.319 nan 8.380 nan 0.000 0.518 207 K N 1.451 121.860 120.400 0.015 0.000 2.592 207 K HA 0.371 4.691 4.320 -0.000 0.000 0.212 207 K C -2.057 174.546 176.600 0.005 0.000 1.013 207 K CA -1.715 54.579 56.287 0.011 0.000 1.034 207 K CB 2.426 34.934 32.500 0.014 0.000 1.292 207 K HN -0.120 nan 8.250 nan 0.000 0.521 208 P HA -0.180 nan 4.420 nan 0.000 0.214 208 P C 0.883 178.182 177.300 -0.002 0.000 1.163 208 P CA 1.241 64.338 63.100 -0.005 0.000 0.889 208 P CB 0.459 32.157 31.700 -0.003 0.000 0.790 209 E N -1.150 119.050 120.200 0.001 0.000 2.333 209 E HA -0.114 4.236 4.350 -0.000 0.000 0.200 209 E C 1.493 178.095 176.600 0.003 0.000 1.010 209 E CA 1.327 57.727 56.400 0.001 0.000 0.841 209 E CB -0.872 28.829 29.700 0.001 0.000 0.757 209 E HN 0.355 nan 8.360 nan 0.000 0.508 210 T N -1.729 112.828 114.554 0.005 0.000 3.026 210 T HA 0.257 4.607 4.350 -0.000 0.000 0.245 210 T C 1.207 175.917 174.700 0.016 0.000 1.004 210 T CA 0.646 62.752 62.100 0.009 0.000 1.069 210 T CB 0.664 69.539 68.868 0.012 0.000 1.005 210 T HN 0.298 nan 8.240 nan 0.000 0.472 211 G N 1.672 110.482 108.800 0.016 0.000 2.149 211 G HA2 0.127 4.087 3.960 -0.000 0.000 0.235 211 G HA3 0.127 4.087 3.960 -0.000 0.000 0.235 211 G C 0.028 174.971 174.900 0.072 0.000 1.018 211 G CA 0.077 45.190 45.100 0.022 0.000 0.728 211 G HN 0.948 nan 8.290 nan 0.000 0.508 212 A N -1.528 121.336 122.820 0.073 0.000 2.564 212 A HA 0.918 5.238 4.320 -0.000 0.000 0.288 212 A C -0.299 177.346 177.584 0.102 0.000 1.164 212 A CA -0.141 51.977 52.037 0.134 0.000 0.712 212 A CB 1.561 20.613 19.000 0.085 0.000 1.303 212 A HN 1.285 nan 8.150 nan 0.000 0.418 213 V N 0.985 120.984 119.914 0.142 0.000 2.509 213 V HA 0.517 4.637 4.120 -0.000 0.000 0.284 213 V C 0.107 176.230 176.094 0.048 0.000 1.047 213 V CA -0.088 62.270 62.300 0.097 0.000 0.952 213 V CB 1.160 33.061 31.823 0.131 0.000 0.988 213 V HN 0.864 nan 8.190 nan 0.000 0.469 214 E N 4.764 124.982 120.200 0.029 0.000 2.283 214 E HA 0.512 4.862 4.350 -0.000 0.000 0.258 214 E C -1.701 174.901 176.600 0.003 0.000 0.893 214 E CA -0.556 55.849 56.400 0.009 0.000 0.798 214 E CB 1.284 30.988 29.700 0.007 0.000 1.242 214 E HN 0.648 nan 8.360 nan 0.000 0.414 215 L N 3.490 124.709 121.223 -0.007 0.000 2.313 215 L HA 0.501 4.841 4.340 -0.000 0.000 0.283 215 L C 0.004 176.859 176.870 -0.025 0.000 1.013 215 L CA -0.986 53.846 54.840 -0.013 0.000 0.816 215 L CB 1.552 43.600 42.059 -0.018 0.000 1.236 215 L HN 0.413 nan 8.230 nan 0.000 0.419 216 E N 1.543 121.727 120.200 -0.027 0.000 2.197 216 E HA 0.236 4.586 4.350 -0.000 0.000 0.281 216 E C 0.054 176.616 176.600 -0.065 0.000 0.995 216 E CA -0.267 56.109 56.400 -0.039 0.000 0.808 216 E CB 1.767 31.450 29.700 -0.028 0.000 1.093 216 E HN 0.606 nan 8.360 nan 0.000 0.394 217 S N 1.594 117.241 115.700 -0.089 0.000 3.559 217 S HA -0.143 4.327 4.470 -0.000 0.000 0.369 217 S C -2.386 172.081 174.600 -0.222 0.000 0.987 217 S CA 0.196 58.306 58.200 -0.151 0.000 1.187 217 S CB -1.364 61.753 63.200 -0.138 0.000 0.914 217 S HN 0.359 nan 8.310 nan 0.000 0.480 218 P HA 0.557 nan 4.420 nan 0.000 0.276 218 P C 0.025 177.186 177.300 -0.233 0.000 1.244 218 P CA -0.539 62.476 63.100 -0.142 0.000 0.801 218 P CB 0.430 32.099 31.700 -0.052 0.000 1.006 219 F N 0.715 120.660 119.950 -0.008 0.000 2.399 219 F HA 0.490 5.017 4.527 -0.000 0.000 0.328 219 F C 0.615 176.409 175.800 -0.009 0.000 1.084 219 F CA -0.181 57.814 58.000 -0.007 0.000 1.053 219 F CB 0.731 39.726 39.000 -0.008 0.000 1.209 219 F HN 0.048 nan 8.300 nan 0.000 0.502 220 I N 3.843 124.533 120.570 0.200 0.000 2.478 220 I HA 0.252 4.422 4.170 -0.000 0.000 0.287 220 I C -1.376 174.792 176.117 0.085 0.000 1.042 220 I CA -0.925 60.438 61.300 0.106 0.000 1.067 220 I CB 1.928 39.970 38.000 0.070 0.000 1.233 220 I HN 0.252 nan 8.210 nan 0.000 0.431 221 L N 8.054 129.309 121.223 0.054 0.000 2.265 221 L HA 0.508 4.848 4.340 -0.000 0.000 0.288 221 L C -1.083 175.794 176.870 0.013 0.000 1.058 221 L CA 0.096 54.953 54.840 0.027 0.000 0.809 221 L CB 0.726 42.792 42.059 0.012 0.000 1.179 221 L HN 0.467 nan 8.230 nan 0.000 0.429 222 L N 6.452 127.677 121.223 0.003 0.000 2.276 222 L HA 0.728 5.068 4.340 -0.000 0.000 0.286 222 L C -0.148 176.710 176.870 -0.021 0.000 1.024 222 L CA -0.482 54.348 54.840 -0.016 0.000 0.826 222 L CB 1.264 43.310 42.059 -0.022 0.000 1.211 222 L HN 0.819 nan 8.230 nan 0.000 0.422 223 A N 1.837 124.641 122.820 -0.026 0.000 2.340 223 A HA 0.348 4.668 4.320 -0.000 0.000 0.297 223 A C -0.561 177.003 177.584 -0.033 0.000 1.195 223 A CA -0.538 51.485 52.037 -0.024 0.000 0.769 223 A CB 0.870 19.861 19.000 -0.015 0.000 1.163 223 A HN 0.645 nan 8.150 nan 0.000 0.472 224 D N 2.925 123.304 120.400 -0.035 0.000 2.688 224 D HA 0.308 4.948 4.640 -0.000 0.000 0.228 224 D C 0.118 176.401 176.300 -0.029 0.000 1.116 224 D CA 0.423 54.399 54.000 -0.040 0.000 1.023 224 D CB -0.533 40.244 40.800 -0.038 0.000 1.100 224 D HN 0.645 nan 8.370 nan 0.000 0.487 225 K N -0.558 119.826 120.400 -0.026 0.000 2.772 225 K HA 0.256 4.576 4.320 -0.000 0.000 0.292 225 K C -1.295 175.298 176.600 -0.011 0.000 1.049 225 K CA -1.127 55.151 56.287 -0.016 0.000 0.846 225 K CB 0.612 33.106 32.500 -0.010 0.000 1.514 225 K HN -0.167 nan 8.250 nan 0.000 0.373 226 K N 1.577 121.975 120.400 -0.004 0.000 2.227 226 K HA 0.391 4.711 4.320 -0.000 0.000 0.280 226 K C -0.515 176.090 176.600 0.009 0.000 1.041 226 K CA -0.482 55.807 56.287 0.004 0.000 0.905 226 K CB 0.845 33.350 32.500 0.008 0.000 1.068 226 K HN 0.358 nan 8.250 nan 0.000 0.470 227 I N 2.791 123.370 120.570 0.015 0.000 2.304 227 I HA -0.005 4.165 4.170 -0.000 0.000 0.291 227 I C 0.994 177.127 176.117 0.027 0.000 1.018 227 I CA 0.048 61.359 61.300 0.019 0.000 1.260 227 I CB 1.236 39.248 38.000 0.021 0.000 1.390 227 I HN 0.736 nan 8.210 nan 0.000 0.475 228 S N 3.135 118.849 115.700 0.023 0.000 2.589 228 S HA 0.169 4.639 4.470 -0.000 0.000 0.235 228 S C 0.475 175.088 174.600 0.023 0.000 1.051 228 S CA -0.372 57.843 58.200 0.025 0.000 0.978 228 S CB 0.260 63.473 63.200 0.020 0.000 0.929 228 S HN 0.608 nan 8.310 nan 0.000 0.523 229 N N 0.998 119.709 118.700 0.019 0.000 2.443 229 N HA 0.387 5.127 4.740 -0.000 0.000 0.269 229 N C 0.124 175.644 175.510 0.017 0.000 0.985 229 N CA -0.327 52.733 53.050 0.016 0.000 0.921 229 N CB 1.620 40.113 38.487 0.011 0.000 1.195 229 N HN 0.121 nan 8.380 nan 0.000 0.492 230 I N 3.806 124.388 120.570 0.019 0.000 2.454 230 I HA -0.121 4.049 4.170 -0.000 0.000 0.254 230 I C 2.269 178.394 176.117 0.013 0.000 1.156 230 I CA 0.943 62.255 61.300 0.020 0.000 1.433 230 I CB -0.046 37.968 38.000 0.024 0.000 1.082 230 I HN 0.524 nan 8.210 nan 0.000 0.432 231 R N 0.943 121.448 120.500 0.009 0.000 2.105 231 R HA -0.234 4.106 4.340 -0.000 0.000 0.239 231 R C 2.183 178.484 176.300 0.002 0.000 1.135 231 R CA 2.023 58.126 56.100 0.005 0.000 0.967 231 R CB -0.589 29.713 30.300 0.004 0.000 0.861 231 R HN 0.582 nan 8.270 nan 0.000 0.442 232 E N -1.152 119.050 120.200 0.003 0.000 2.208 232 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 232 E C 1.282 177.881 176.600 -0.002 0.000 0.988 232 E CA 0.915 57.315 56.400 0.000 0.000 0.828 232 E CB 0.105 29.806 29.700 0.002 0.000 0.763 232 E HN 0.257 nan 8.360 nan 0.000 0.478 233 M N 0.295 119.896 119.600 0.002 0.000 2.447 233 M HA -0.027 4.453 4.480 -0.000 0.000 0.264 233 M C 2.044 178.342 176.300 -0.005 0.000 1.095 233 M CA 0.339 55.640 55.300 0.001 0.000 1.125 233 M CB -0.481 32.126 32.600 0.011 0.000 1.389 233 M HN 0.236 nan 8.290 nan 0.000 0.459 234 L N 1.633 122.854 121.223 -0.003 0.000 2.021 234 L HA -0.143 4.197 4.340 -0.000 0.000 0.215 234 L C -0.806 176.054 176.870 -0.017 0.000 1.074 234 L CA 2.547 57.383 54.840 -0.007 0.000 0.760 234 L CB -1.982 40.074 42.059 -0.005 0.000 0.889 234 L HN 0.081 nan 8.230 nan 0.000 0.433 235 P HA -0.169 nan 4.420 nan 0.000 0.214 235 P C 2.110 179.382 177.300 -0.048 0.000 1.163 235 P CA 1.685 64.765 63.100 -0.032 0.000 0.889 235 P CB -0.029 31.653 31.700 -0.030 0.000 0.790 236 V N -0.717 119.168 119.914 -0.048 0.000 2.295 236 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 236 V C 2.461 178.517 176.094 -0.064 0.000 1.049 236 V CA 1.637 63.896 62.300 -0.068 0.000 1.024 236 V CB -1.248 30.544 31.823 -0.051 0.000 0.648 236 V HN 0.071 nan 8.190 nan 0.000 0.447 237 L N -0.489 120.714 121.223 -0.034 0.000 2.042 237 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 237 L C 2.765 179.620 176.870 -0.025 0.000 1.076 237 L CA 1.462 56.291 54.840 -0.019 0.000 0.749 237 L CB -0.661 41.398 42.059 -0.002 0.000 0.893 237 L HN 0.340 nan 8.230 nan 0.000 0.432 238 E N 0.157 120.339 120.200 -0.030 0.000 2.077 238 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 238 E C 2.275 178.845 176.600 -0.050 0.000 0.989 238 E CA 1.345 57.727 56.400 -0.030 0.000 0.800 238 E CB -0.228 29.456 29.700 -0.028 0.000 0.746 238 E HN 0.471 nan 8.360 nan 0.000 0.452 239 A N 1.496 124.266 122.820 -0.083 0.000 1.851 239 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 239 A C 2.604 180.086 177.584 -0.170 0.000 1.195 239 A CA 2.648 54.602 52.037 -0.138 0.000 0.622 239 A CB -1.160 17.726 19.000 -0.191 0.000 0.831 239 A HN 0.215 nan 8.150 nan 0.000 0.444 240 V N -2.149 117.660 119.914 -0.174 0.000 2.392 240 V HA -0.120 4.000 4.120 -0.000 0.000 0.249 240 V C 2.554 178.661 176.094 0.023 0.000 1.059 240 V CA 2.077 64.319 62.300 -0.097 0.000 1.051 240 V CB -1.655 30.182 31.823 0.023 0.000 0.658 240 V HN 0.590 nan 8.190 nan 0.000 0.455 241 A N 0.285 123.108 122.820 0.006 0.000 1.933 241 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 241 A C 2.420 180.017 177.584 0.022 0.000 1.175 241 A CA 2.126 54.177 52.037 0.024 0.000 0.628 241 A CB -0.609 18.399 19.000 0.013 0.000 0.814 241 A HN 0.628 nan 8.150 nan 0.000 0.444 242 K N -0.466 119.934 120.400 0.000 0.000 2.148 242 K HA 0.025 4.345 4.320 -0.000 0.000 0.204 242 K C 1.874 178.489 176.600 0.025 0.000 1.050 242 K CA 0.963 57.252 56.287 0.003 0.000 0.942 242 K CB -0.219 32.271 32.500 -0.017 0.000 0.724 242 K HN 0.384 nan 8.250 nan 0.000 0.446 243 A N 0.175 123.020 122.820 0.041 0.000 2.167 243 A HA 0.147 4.467 4.320 -0.000 0.000 0.214 243 A C 1.245 178.916 177.584 0.146 0.000 1.151 243 A CA 0.873 52.981 52.037 0.118 0.000 0.735 243 A CB -0.416 18.710 19.000 0.210 0.000 0.802 243 A HN 0.496 nan 8.150 nan 0.000 0.467 244 G N -0.739 108.126 108.800 0.109 0.000 2.198 244 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.257 244 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.257 244 G C -0.098 174.864 174.900 0.103 0.000 1.042 244 G CA 0.616 45.768 45.100 0.088 0.000 0.791 244 G HN 0.424 nan 8.290 nan 0.000 0.502 245 K N 0.106 120.608 120.400 0.170 0.000 2.375 245 K HA 0.578 4.898 4.320 -0.000 0.000 0.249 245 K C -2.313 174.381 176.600 0.157 0.000 0.942 245 K CA -1.988 54.386 56.287 0.146 0.000 0.806 245 K CB 2.735 35.312 32.500 0.128 0.000 1.227 245 K HN 0.104 nan 8.250 nan 0.000 0.430 246 P HA 0.224 nan 4.420 nan 0.000 0.273 246 P C -0.770 176.588 177.300 0.098 0.000 1.250 246 P CA -0.613 62.527 63.100 0.067 0.000 0.793 246 P CB 0.727 32.443 31.700 0.026 0.000 1.011 247 L N 1.003 122.260 121.223 0.058 0.000 2.410 247 L HA 0.527 4.867 4.340 -0.000 0.000 0.270 247 L C -1.348 175.517 176.870 -0.008 0.000 0.983 247 L CA -0.975 53.902 54.840 0.062 0.000 0.822 247 L CB 1.607 43.700 42.059 0.056 0.000 1.285 247 L HN 0.175 nan 8.230 nan 0.000 0.409 248 L N 6.089 127.316 121.223 0.007 0.000 2.296 248 L HA 0.667 5.007 4.340 -0.000 0.000 0.286 248 L C -1.160 175.704 176.870 -0.011 0.000 1.023 248 L CA 0.019 54.842 54.840 -0.027 0.000 0.812 248 L CB 1.154 43.214 42.059 0.002 0.000 1.223 248 L HN 0.580 nan 8.230 nan 0.000 0.421 249 I N 6.383 126.927 120.570 -0.045 0.000 2.378 249 I HA 0.400 4.570 4.170 -0.000 0.000 0.291 249 I C -0.586 175.540 176.117 0.014 0.000 0.992 249 I CA -0.376 60.914 61.300 -0.016 0.000 1.154 249 I CB 1.559 39.540 38.000 -0.032 0.000 1.315 249 I HN 0.520 nan 8.210 nan 0.000 0.448 250 I N 6.180 126.766 120.570 0.026 0.000 2.420 250 I HA 0.630 4.800 4.170 -0.000 0.000 0.282 250 I C -0.074 176.037 176.117 -0.010 0.000 1.019 250 I CA -0.146 61.175 61.300 0.035 0.000 1.130 250 I CB 1.408 39.425 38.000 0.029 0.000 1.262 250 I HN 0.656 nan 8.210 nan 0.000 0.454 251 A N 4.362 127.178 122.820 -0.007 0.000 2.532 251 A HA 0.447 4.767 4.320 -0.000 0.000 0.290 251 A C 0.760 178.321 177.584 -0.038 0.000 1.143 251 A CA -0.541 51.481 52.037 -0.024 0.000 0.728 251 A CB 1.546 20.542 19.000 -0.006 0.000 1.317 251 A HN 0.723 nan 8.150 nan 0.000 0.414 252 E N -0.555 119.616 120.200 -0.048 0.000 2.147 252 E HA -0.195 4.155 4.350 -0.000 0.000 0.199 252 E C -0.385 176.189 176.600 -0.043 0.000 1.005 252 E CA 1.865 58.227 56.400 -0.064 0.000 0.810 252 E CB 0.134 29.805 29.700 -0.048 0.000 0.736 252 E HN 0.584 nan 8.360 nan 0.000 0.460 253 D N -2.272 118.121 120.400 -0.012 0.000 2.766 253 D HA 0.137 4.777 4.640 -0.000 0.000 0.244 253 D C -1.933 174.385 176.300 0.030 0.000 1.198 253 D CA -0.447 53.561 54.000 0.013 0.000 0.739 253 D CB 1.833 42.642 40.800 0.015 0.000 1.379 253 D HN -0.152 nan 8.370 nan 0.000 0.437 254 V N 3.206 123.153 119.914 0.054 0.000 2.409 254 V HA 0.552 4.672 4.120 -0.000 0.000 0.290 254 V C 0.081 176.223 176.094 0.079 0.000 1.017 254 V CA -0.502 61.840 62.300 0.069 0.000 0.841 254 V CB 1.296 33.175 31.823 0.093 0.000 1.003 254 V HN 0.568 nan 8.190 nan 0.000 0.426 255 E N 3.367 123.604 120.200 0.062 0.000 2.433 255 E HA 0.813 5.163 4.350 -0.000 0.000 0.264 255 E C 0.546 177.173 176.600 0.046 0.000 0.960 255 E CA -0.353 56.081 56.400 0.056 0.000 0.866 255 E CB 1.655 31.382 29.700 0.045 0.000 1.615 255 E HN 0.904 nan 8.360 nan 0.000 0.442 256 G N 1.024 109.846 108.800 0.037 0.000 2.614 256 G HA2 -0.437 3.523 3.960 -0.000 0.000 0.303 256 G HA3 -0.437 3.523 3.960 -0.000 0.000 0.303 256 G C 0.844 175.760 174.900 0.026 0.000 1.270 256 G CA 0.749 45.865 45.100 0.027 0.000 0.988 256 G HN 0.732 nan 8.290 nan 0.000 0.551 257 E N 0.948 121.160 120.200 0.021 0.000 2.085 257 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 257 E C 2.954 179.572 176.600 0.028 0.000 0.994 257 E CA 2.364 58.775 56.400 0.018 0.000 0.801 257 E CB -0.724 28.984 29.700 0.014 0.000 0.743 257 E HN 0.979 nan 8.360 nan 0.000 0.453 258 A N 1.380 124.222 122.820 0.036 0.000 1.883 258 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 258 A C 2.291 179.921 177.584 0.076 0.000 1.186 258 A CA 1.658 53.725 52.037 0.050 0.000 0.624 258 A CB -0.821 18.207 19.000 0.047 0.000 0.822 258 A HN 0.357 nan 8.150 nan 0.000 0.444 259 L N -0.370 120.902 121.223 0.083 0.000 2.046 259 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 259 L C 2.704 179.618 176.870 0.073 0.000 1.077 259 L CA 2.190 57.101 54.840 0.119 0.000 0.747 259 L CB -0.839 41.284 42.059 0.107 0.000 0.896 259 L HN 0.365 nan 8.230 nan 0.000 0.432 260 A N -1.476 121.362 122.820 0.031 0.000 1.851 260 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 260 A C 2.287 179.869 177.584 -0.002 0.000 1.195 260 A CA 2.510 54.543 52.037 -0.007 0.000 0.622 260 A CB -1.367 17.626 19.000 -0.011 0.000 0.831 260 A HN 0.487 nan 8.150 nan 0.000 0.444 261 T N 0.125 114.690 114.554 0.018 0.000 2.720 261 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 261 T C 1.800 176.529 174.700 0.049 0.000 1.037 261 T CA 1.571 63.685 62.100 0.023 0.000 1.144 261 T CB -0.364 68.519 68.868 0.026 0.000 0.864 261 T HN 0.190 nan 8.240 nan 0.000 0.444 262 L N 0.869 122.148 121.223 0.093 0.000 1.989 262 L HA -0.058 4.282 4.340 -0.000 0.000 0.211 262 L C 2.610 179.600 176.870 0.200 0.000 1.071 262 L CA 1.426 56.370 54.840 0.174 0.000 0.749 262 L CB -1.040 41.176 42.059 0.262 0.000 0.890 262 L HN 0.120 nan 8.230 nan 0.000 0.431 263 V N -1.387 118.573 119.914 0.077 0.000 2.295 263 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 263 V C 2.468 178.513 176.094 -0.082 0.000 1.049 263 V CA 1.578 63.789 62.300 -0.149 0.000 1.024 263 V CB -0.422 31.204 31.823 -0.327 0.000 0.648 263 V HN 0.264 nan 8.190 nan 0.000 0.447 264 V N 0.560 120.434 119.914 -0.066 0.000 2.343 264 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 264 V C 2.083 178.166 176.094 -0.018 0.000 1.051 264 V CA 2.476 64.737 62.300 -0.065 0.000 1.036 264 V CB -1.037 30.751 31.823 -0.058 0.000 0.654 264 V HN 0.598 nan 8.190 nan 0.000 0.451 265 N N -0.542 118.169 118.700 0.018 0.000 2.396 265 N HA -0.106 4.634 4.740 -0.000 0.000 0.180 265 N C 1.746 177.292 175.510 0.060 0.000 1.028 265 N CA 1.410 54.482 53.050 0.036 0.000 0.893 265 N CB -0.183 38.331 38.487 0.045 0.000 0.967 265 N HN 0.419 nan 8.380 nan 0.000 0.440 266 T N 0.262 114.872 114.554 0.094 0.000 2.851 266 T HA 0.038 4.388 4.350 -0.000 0.000 0.262 266 T C 1.814 176.565 174.700 0.085 0.000 1.043 266 T CA 0.785 62.966 62.100 0.136 0.000 1.140 266 T CB -0.077 68.963 68.868 0.287 0.000 0.872 266 T HN 0.179 nan 8.240 nan 0.000 0.446 267 M N 0.649 120.275 119.600 0.043 0.000 2.159 267 M HA -0.026 4.454 4.480 -0.000 0.000 0.263 267 M C 2.240 178.551 176.300 0.018 0.000 1.063 267 M CA 1.541 56.856 55.300 0.025 0.000 1.110 267 M CB -0.275 32.304 32.600 -0.035 0.000 1.374 267 M HN 0.028 nan 8.290 nan 0.000 0.411 268 R N -0.043 120.463 120.500 0.010 0.000 2.307 268 R HA 0.079 4.419 4.340 -0.000 0.000 0.199 268 R C 1.122 177.434 176.300 0.020 0.000 1.000 268 R CA 0.584 56.689 56.100 0.008 0.000 1.023 268 R CB -0.124 30.177 30.300 0.001 0.000 0.908 268 R HN 0.605 nan 8.270 nan 0.000 0.473 269 G N 1.044 109.864 108.800 0.033 0.000 2.153 269 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.252 269 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.252 269 G C 0.641 175.561 174.900 0.034 0.000 0.994 269 G CA 0.248 45.369 45.100 0.036 0.000 0.698 269 G HN 0.346 nan 8.290 nan 0.000 0.521 270 I N -0.441 120.149 120.570 0.034 0.000 2.703 270 I HA 0.146 4.316 4.170 -0.000 0.000 0.259 270 I C 1.359 177.498 176.117 0.038 0.000 1.151 270 I CA 1.218 62.536 61.300 0.030 0.000 1.470 270 I CB 0.130 38.145 38.000 0.025 0.000 1.112 270 I HN 0.288 nan 8.210 nan 0.000 0.437 271 V N -2.249 117.696 119.914 0.052 0.000 2.914 271 V HA 0.546 4.666 4.120 -0.000 0.000 0.314 271 V C -0.668 175.467 176.094 0.068 0.000 1.084 271 V CA -0.907 61.427 62.300 0.057 0.000 0.963 271 V CB 2.123 33.985 31.823 0.066 0.000 1.025 271 V HN -0.055 nan 8.190 nan 0.000 0.432 272 K N 2.461 122.895 120.400 0.056 0.000 2.484 272 K HA 0.712 5.032 4.320 -0.000 0.000 0.226 272 K C -1.068 175.549 176.600 0.029 0.000 1.031 272 K CA -0.133 56.185 56.287 0.052 0.000 1.026 272 K CB 1.332 33.860 32.500 0.046 0.000 1.412 272 K HN 0.761 nan 8.250 nan 0.000 0.492 273 V N -0.086 119.835 119.914 0.013 0.000 3.159 273 V HA 0.895 5.015 4.120 -0.000 0.000 0.308 273 V C -1.729 174.158 176.094 -0.344 0.000 1.190 273 V CA -0.732 61.506 62.300 -0.103 0.000 1.037 273 V CB 2.360 34.136 31.823 -0.078 0.000 1.060 273 V HN 0.654 nan 8.190 nan 0.000 0.437 274 A N 3.150 125.644 122.820 -0.543 0.000 2.520 274 A HA 1.020 5.340 4.320 -0.000 0.000 0.298 274 A C -0.743 176.413 177.584 -0.714 0.000 1.051 274 A CA -0.078 51.396 52.037 -0.938 0.000 0.690 274 A CB 1.774 20.565 19.000 -0.348 0.000 1.281 274 A HN 2.199 nan 8.150 nan 0.000 0.402 275 A N 0.977 123.323 122.820 -0.790 0.000 2.386 275 A HA 0.881 5.201 4.320 -0.000 0.000 0.311 275 A C -0.352 177.245 177.584 0.021 0.000 1.068 275 A CA -0.080 51.828 52.037 -0.214 0.000 0.743 275 A CB 1.332 20.294 19.000 -0.063 0.000 1.258 275 A HN 2.353 nan 8.150 nan 0.000 0.429 276 V N -0.777 119.174 119.914 0.062 0.000 3.114 276 V HA 0.655 4.775 4.120 -0.000 0.000 0.308 276 V C -0.674 175.492 176.094 0.119 0.000 1.168 276 V CA -1.213 61.158 62.300 0.119 0.000 1.015 276 V CB 1.679 33.583 31.823 0.134 0.000 1.050 276 V HN 0.843 nan 8.190 nan 0.000 0.433 277 K N 1.920 122.389 120.400 0.115 0.000 2.185 277 K HA 0.721 5.041 4.320 -0.000 0.000 0.271 277 K C 0.346 176.974 176.600 0.048 0.000 1.013 277 K CA 0.161 56.480 56.287 0.055 0.000 0.943 277 K CB 1.596 34.106 32.500 0.017 0.000 0.998 277 K HN 1.128 nan 8.250 nan 0.000 0.468 278 A N 4.163 126.942 122.820 -0.069 0.000 2.445 278 A HA 0.231 4.551 4.320 -0.000 0.000 0.242 278 A C -1.996 175.451 177.584 -0.228 0.000 1.075 278 A CA -0.933 50.986 52.037 -0.196 0.000 0.777 278 A CB -0.336 18.545 19.000 -0.197 0.000 1.013 278 A HN 0.480 nan 8.150 nan 0.000 0.493 279 P HA 0.499 nan 4.420 nan 0.000 0.278 279 P C 0.456 177.626 177.300 -0.217 0.000 1.258 279 P CA 1.063 64.047 63.100 -0.193 0.000 0.811 279 P CB 0.823 32.429 31.700 -0.156 0.000 1.063 280 G N -0.267 108.445 108.800 -0.148 0.000 2.828 280 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.463 280 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.463 280 G C -1.333 173.383 174.900 -0.306 0.000 1.394 280 G CA -0.665 44.413 45.100 -0.038 0.000 0.862 280 G HN 0.390 nan 8.290 nan 0.000 0.540 281 F N 0.088 120.031 119.950 -0.012 0.000 2.629 281 F HA 0.746 5.273 4.527 0.000 0.000 0.316 281 F C 1.201 176.995 175.800 -0.011 0.000 1.081 281 F CA 0.762 58.757 58.000 -0.008 0.000 0.954 281 F CB 1.206 40.206 39.000 -0.001 0.000 1.337 281 F HN 2.017 nan 8.300 nan 0.000 0.474 282 G N 1.318 110.220 108.800 0.171 0.000 2.574 282 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.282 282 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.282 282 G C 0.535 175.461 174.900 0.045 0.000 1.257 282 G CA 0.566 45.720 45.100 0.091 0.000 0.956 282 G HN 0.632 nan 8.290 nan 0.000 0.560 283 D N 0.189 120.609 120.400 0.034 0.000 2.263 283 D HA -0.031 4.609 4.640 -0.000 0.000 0.208 283 D C 2.574 178.878 176.300 0.007 0.000 0.971 283 D CA 1.057 55.066 54.000 0.014 0.000 0.867 283 D CB -0.142 40.666 40.800 0.012 0.000 0.929 283 D HN 0.359 nan 8.370 nan 0.000 0.492 284 R N 0.476 120.990 120.500 0.024 0.000 2.096 284 R HA -0.009 4.331 4.340 -0.000 0.000 0.235 284 R C 2.210 178.496 176.300 -0.023 0.000 1.127 284 R CA 0.739 56.848 56.100 0.014 0.000 0.968 284 R CB -0.147 30.184 30.300 0.051 0.000 0.861 284 R HN 0.083 nan 8.270 nan 0.000 0.440 285 R N 0.964 121.442 120.500 -0.036 0.000 2.070 285 R HA -0.159 4.181 4.340 -0.000 0.000 0.233 285 R C 1.633 177.879 176.300 -0.089 0.000 1.137 285 R CA 1.927 57.969 56.100 -0.097 0.000 0.945 285 R CB -0.064 30.165 30.300 -0.119 0.000 0.845 285 R HN 0.153 nan 8.270 nan 0.000 0.430 286 K N -0.030 120.335 120.400 -0.058 0.000 2.032 286 K HA -0.131 4.189 4.320 -0.000 0.000 0.209 286 K C 2.177 178.747 176.600 -0.051 0.000 1.048 286 K CA 1.565 57.821 56.287 -0.051 0.000 0.927 286 K CB -0.244 32.238 32.500 -0.031 0.000 0.712 286 K HN 0.221 nan 8.250 nan 0.000 0.441 287 A N 1.556 124.351 122.820 -0.041 0.000 1.883 287 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 287 A C 2.195 179.747 177.584 -0.054 0.000 1.186 287 A CA 1.714 53.728 52.037 -0.037 0.000 0.624 287 A CB -0.524 18.461 19.000 -0.023 0.000 0.822 287 A HN 0.199 nan 8.150 nan 0.000 0.444 288 M N -0.823 118.732 119.600 -0.076 0.000 2.175 288 M HA -0.053 4.427 4.480 -0.000 0.000 0.264 288 M C 2.116 178.331 176.300 -0.142 0.000 1.063 288 M CA 1.115 56.348 55.300 -0.111 0.000 1.119 288 M CB -0.435 32.077 32.600 -0.147 0.000 1.377 288 M HN 0.365 nan 8.290 nan 0.000 0.415 289 L N -0.196 120.944 121.223 -0.137 0.000 2.046 289 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 289 L C 2.674 179.494 176.870 -0.085 0.000 1.077 289 L CA 1.196 55.957 54.840 -0.131 0.000 0.747 289 L CB -0.480 41.514 42.059 -0.109 0.000 0.896 289 L HN 0.297 nan 8.230 nan 0.000 0.432 290 Q N 0.163 119.925 119.800 -0.063 0.000 2.119 290 Q HA -0.210 4.130 4.340 -0.000 0.000 0.201 290 Q C 1.734 177.711 176.000 -0.037 0.000 0.972 290 Q CA 1.713 57.491 55.803 -0.042 0.000 0.847 290 Q CB -0.135 28.584 28.738 -0.032 0.000 0.903 290 Q HN 0.382 nan 8.270 nan 0.000 0.433 291 D N -0.304 120.069 120.400 -0.044 0.000 2.117 291 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 291 D C 1.860 178.142 176.300 -0.031 0.000 0.987 291 D CA 1.292 55.272 54.000 -0.033 0.000 0.829 291 D CB -0.098 40.681 40.800 -0.035 0.000 0.961 291 D HN 0.377 nan 8.370 nan 0.000 0.460 292 I N 1.186 121.725 120.570 -0.051 0.000 2.315 292 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 292 I C 2.530 178.636 176.117 -0.017 0.000 1.117 292 I CA 0.757 62.035 61.300 -0.036 0.000 1.404 292 I CB -0.207 37.747 38.000 -0.077 0.000 1.071 292 I HN -0.093 nan 8.210 nan 0.000 0.419 293 A N 0.719 123.524 122.820 -0.025 0.000 1.877 293 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 293 A C 2.409 179.991 177.584 -0.002 0.000 1.186 293 A CA 2.548 54.578 52.037 -0.011 0.000 0.620 293 A CB -1.131 17.860 19.000 -0.016 0.000 0.822 293 A HN 0.374 nan 8.150 nan 0.000 0.443 294 T N 0.135 114.685 114.554 -0.007 0.000 2.708 294 T HA -0.151 4.199 4.350 -0.000 0.000 0.266 294 T C 1.861 176.562 174.700 0.002 0.000 1.037 294 T CA 1.528 63.626 62.100 -0.002 0.000 1.146 294 T CB -0.451 68.414 68.868 -0.005 0.000 0.865 294 T HN 0.343 nan 8.240 nan 0.000 0.435 295 L N 1.775 122.999 121.223 0.002 0.000 2.042 295 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 295 L C 2.422 179.297 176.870 0.008 0.000 1.076 295 L CA 2.245 57.088 54.840 0.006 0.000 0.749 295 L CB -0.879 41.187 42.059 0.011 0.000 0.893 295 L HN 0.442 nan 8.230 nan 0.000 0.432 296 T N -4.111 110.450 114.554 0.011 0.000 3.086 296 T HA 0.352 4.702 4.350 -0.000 0.000 0.250 296 T C 1.317 176.030 174.700 0.021 0.000 1.074 296 T CA 0.213 62.322 62.100 0.015 0.000 0.988 296 T CB -0.133 68.749 68.868 0.023 0.000 0.988 296 T HN 0.676 nan 8.240 nan 0.000 0.530 297 G N 0.516 109.327 108.800 0.018 0.000 2.176 297 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.252 297 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.252 297 G C 0.396 175.315 174.900 0.031 0.000 1.024 297 G CA -0.114 44.999 45.100 0.022 0.000 0.755 297 G HN 1.038 nan 8.290 nan 0.000 0.507 298 G N -1.679 107.138 108.800 0.028 0.000 2.557 298 G HA2 0.736 4.696 3.960 -0.000 0.000 0.302 298 G HA3 0.736 4.696 3.960 -0.000 0.000 0.302 298 G C -0.377 174.531 174.900 0.014 0.000 1.311 298 G CA 0.257 45.375 45.100 0.031 0.000 1.030 298 G HN 0.622 nan 8.290 nan 0.000 0.509 299 T N -0.148 114.412 114.554 0.010 0.000 2.848 299 T HA 0.387 4.737 4.350 -0.000 0.000 0.285 299 T C -0.279 174.418 174.700 -0.006 0.000 0.995 299 T CA -0.278 61.822 62.100 -0.000 0.000 0.970 299 T CB 1.805 70.672 68.868 -0.001 0.000 0.976 299 T HN 0.304 nan 8.240 nan 0.000 0.441 300 V N 4.697 124.604 119.914 -0.012 0.000 2.387 300 V HA 0.175 4.295 4.120 -0.000 0.000 0.260 300 V C 0.422 176.506 176.094 -0.017 0.000 1.054 300 V CA -0.527 61.762 62.300 -0.019 0.000 0.967 300 V CB -0.482 31.325 31.823 -0.026 0.000 1.036 300 V HN 0.684 nan 8.190 nan 0.000 0.481 301 I N 5.585 126.145 120.570 -0.016 0.000 2.754 301 I HA 0.305 4.475 4.170 -0.000 0.000 0.285 301 I C 0.780 176.887 176.117 -0.016 0.000 1.166 301 I CA 1.258 62.549 61.300 -0.015 0.000 1.417 301 I CB 1.256 39.248 38.000 -0.014 0.000 1.382 301 I HN 0.927 nan 8.210 nan 0.000 0.588 302 S N 3.324 119.016 115.700 -0.013 0.000 2.843 302 S HA 0.488 4.958 4.470 -0.000 0.000 0.301 302 S C 0.278 174.872 174.600 -0.010 0.000 1.206 302 S CA -0.612 57.580 58.200 -0.013 0.000 0.875 302 S CB 0.963 64.154 63.200 -0.014 0.000 1.248 302 S HN 0.417 nan 8.310 nan 0.000 0.555 303 E N 0.730 120.925 120.200 -0.008 0.000 2.478 303 E HA 0.244 4.594 4.350 -0.000 0.000 0.194 303 E C -0.182 176.415 176.600 -0.005 0.000 1.045 303 E CA 0.206 56.603 56.400 -0.006 0.000 0.868 303 E CB 0.070 29.768 29.700 -0.004 0.000 0.885 303 E HN 0.472 nan 8.360 nan 0.000 0.505 304 E N 0.252 120.448 120.200 -0.006 0.000 2.404 304 E HA 0.038 4.388 4.350 -0.000 0.000 0.261 304 E C 0.248 176.845 176.600 -0.006 0.000 1.074 304 E CA -0.155 56.241 56.400 -0.006 0.000 0.917 304 E CB 0.590 30.286 29.700 -0.006 0.000 0.965 304 E HN 0.196 nan 8.360 nan 0.000 0.433 305 I N 1.162 121.729 120.570 -0.005 0.000 2.742 305 I HA -0.039 4.131 4.170 -0.000 0.000 0.287 305 I C 1.468 177.582 176.117 -0.005 0.000 1.186 305 I CA 1.162 62.459 61.300 -0.005 0.000 1.417 305 I CB -0.240 37.758 38.000 -0.004 0.000 1.377 305 I HN 0.779 nan 8.210 nan 0.000 0.556 306 G N 5.834 114.631 108.800 -0.006 0.000 2.176 306 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.253 306 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.253 306 G C 0.489 175.384 174.900 -0.008 0.000 0.979 306 G CA -0.157 44.939 45.100 -0.007 0.000 0.641 306 G HN 0.504 nan 8.290 nan 0.000 0.530 307 M N 0.317 119.912 119.600 -0.008 0.000 2.502 307 M HA 0.331 4.811 4.480 -0.000 0.000 0.351 307 M C 0.279 176.573 176.300 -0.010 0.000 1.118 307 M CA -0.321 54.974 55.300 -0.009 0.000 0.952 307 M CB 0.278 32.873 32.600 -0.009 0.000 1.424 307 M HN 0.214 nan 8.290 nan 0.000 0.529 308 E N 1.253 121.447 120.200 -0.009 0.000 2.413 308 E HA 0.000 4.350 4.350 -0.000 0.000 0.263 308 E C 1.114 177.707 176.600 -0.011 0.000 1.015 308 E CA -0.057 56.338 56.400 -0.009 0.000 0.916 308 E CB 0.983 30.678 29.700 -0.008 0.000 0.947 308 E HN 0.096 nan 8.360 nan 0.000 0.440 309 L N 3.345 124.562 121.223 -0.010 0.000 2.083 309 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 309 L C 1.705 178.567 176.870 -0.014 0.000 1.083 309 L CA 1.991 56.824 54.840 -0.012 0.000 0.752 309 L CB -0.491 41.563 42.059 -0.008 0.000 0.899 309 L HN 0.722 nan 8.230 nan 0.000 0.433 310 E N -0.880 119.313 120.200 -0.011 0.000 2.338 310 E HA -0.204 4.146 4.350 -0.000 0.000 0.197 310 E C 1.572 178.163 176.600 -0.016 0.000 1.007 310 E CA 1.299 57.692 56.400 -0.012 0.000 0.849 310 E CB -0.319 29.375 29.700 -0.009 0.000 0.774 310 E HN 0.496 nan 8.360 nan 0.000 0.506 311 K N 0.485 120.875 120.400 -0.016 0.000 2.374 311 K HA 0.304 4.624 4.320 -0.000 0.000 0.196 311 K C 0.262 176.849 176.600 -0.023 0.000 1.023 311 K CA 0.136 56.412 56.287 -0.018 0.000 1.103 311 K CB 0.767 33.259 32.500 -0.014 0.000 0.848 311 K HN 0.153 nan 8.250 nan 0.000 0.528 312 A N 2.038 124.843 122.820 -0.025 0.000 2.462 312 A HA 0.193 4.513 4.320 -0.000 0.000 0.243 312 A C 0.569 178.125 177.584 -0.046 0.000 1.076 312 A CA 0.101 52.119 52.037 -0.032 0.000 0.773 312 A CB 0.108 19.089 19.000 -0.031 0.000 1.010 312 A HN 0.288 nan 8.150 nan 0.000 0.493 313 T N -0.496 114.026 114.554 -0.053 0.000 2.858 313 T HA 0.456 4.806 4.350 -0.000 0.000 0.285 313 T C 0.821 175.456 174.700 -0.109 0.000 1.052 313 T CA -0.381 61.675 62.100 -0.073 0.000 1.009 313 T CB 0.570 69.405 68.868 -0.055 0.000 1.241 313 T HN 0.538 nan 8.240 nan 0.000 0.542 314 L N 0.717 121.846 121.223 -0.156 0.000 2.127 314 L HA 0.029 4.369 4.340 -0.000 0.000 0.211 314 L C 2.276 179.063 176.870 -0.138 0.000 1.089 314 L CA 1.949 56.632 54.840 -0.263 0.000 0.757 314 L CB -1.076 40.803 42.059 -0.299 0.000 0.899 314 L HN 0.779 nan 8.230 nan 0.000 0.434 315 E N -0.450 119.712 120.200 -0.063 0.000 2.204 315 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 315 E C 1.727 178.328 176.600 0.003 0.000 0.989 315 E CA 1.106 57.500 56.400 -0.010 0.000 0.824 315 E CB -0.299 29.396 29.700 -0.008 0.000 0.756 315 E HN 0.525 nan 8.360 nan 0.000 0.477 316 D N -0.103 120.287 120.400 -0.016 0.000 2.347 316 D HA -0.019 4.621 4.640 -0.000 0.000 0.215 316 D C 0.262 176.571 176.300 0.014 0.000 0.976 316 D CA 0.314 54.312 54.000 -0.004 0.000 0.884 316 D CB 0.202 40.992 40.800 -0.017 0.000 0.915 316 D HN 0.205 nan 8.370 nan 0.000 0.526 317 L N 0.906 122.144 121.223 0.025 0.000 2.349 317 L HA 0.339 4.679 4.340 -0.000 0.000 0.275 317 L C 1.286 178.252 176.870 0.160 0.000 1.115 317 L CA -0.628 54.267 54.840 0.092 0.000 0.820 317 L CB 1.195 43.311 42.059 0.094 0.000 1.135 317 L HN -0.144 nan 8.230 nan 0.000 0.445 318 G N 2.066 110.945 108.800 0.132 0.000 2.537 318 G HA2 0.490 4.450 3.960 -0.000 0.000 0.273 318 G HA3 0.490 4.450 3.960 -0.000 0.000 0.273 318 G C -0.804 174.162 174.900 0.110 0.000 1.189 318 G CA -0.377 44.783 45.100 0.099 0.000 0.881 318 G HN 0.641 nan 8.290 nan 0.000 0.535 319 Q N -1.057 118.761 119.800 0.031 0.000 2.397 319 Q HA 0.641 4.981 4.340 -0.000 0.000 0.275 319 Q C -0.724 175.234 176.000 -0.070 0.000 1.090 319 Q CA -0.808 54.949 55.803 -0.078 0.000 0.809 319 Q CB 2.613 31.273 28.738 -0.130 0.000 1.362 319 Q HN 0.780 nan 8.270 nan 0.000 0.431 320 A N 0.366 123.124 122.820 -0.104 0.000 2.572 320 A HA 0.667 4.987 4.320 -0.000 0.000 0.295 320 A C 0.168 177.700 177.584 -0.086 0.000 1.072 320 A CA -0.036 51.961 52.037 -0.068 0.000 0.691 320 A CB 1.060 20.039 19.000 -0.035 0.000 1.291 320 A HN 0.690 nan 8.150 nan 0.000 0.404 321 K N 0.335 120.698 120.400 -0.061 0.000 2.057 321 K HA 0.127 4.447 4.320 -0.000 0.000 0.207 321 K C 1.038 177.605 176.600 -0.055 0.000 1.049 321 K CA 2.061 58.312 56.287 -0.059 0.000 0.931 321 K CB -0.087 32.389 32.500 -0.040 0.000 0.714 321 K HN 1.034 nan 8.250 nan 0.000 0.440 322 R N -1.851 118.623 120.500 -0.044 0.000 2.663 322 R HA 0.529 4.869 4.340 -0.000 0.000 0.267 322 R C -2.237 174.044 176.300 -0.031 0.000 1.038 322 R CA -0.489 55.589 56.100 -0.037 0.000 0.886 322 R CB 2.089 32.371 30.300 -0.029 0.000 1.249 322 R HN 0.044 nan 8.270 nan 0.000 0.463 323 V N 3.063 122.959 119.914 -0.029 0.000 2.638 323 V HA 0.525 4.645 4.120 -0.000 0.000 0.306 323 V C -0.923 175.152 176.094 -0.031 0.000 1.052 323 V CA -0.705 61.578 62.300 -0.029 0.000 0.885 323 V CB 2.185 33.994 31.823 -0.023 0.000 0.999 323 V HN 0.532 nan 8.190 nan 0.000 0.424 324 V N 6.182 126.068 119.914 -0.046 0.000 2.487 324 V HA 0.589 4.709 4.120 -0.000 0.000 0.298 324 V C -0.545 175.507 176.094 -0.071 0.000 1.028 324 V CA -0.373 61.901 62.300 -0.043 0.000 0.860 324 V CB 1.826 33.624 31.823 -0.042 0.000 0.991 324 V HN 0.696 nan 8.190 nan 0.000 0.427 325 I N 5.362 125.912 120.570 -0.033 0.000 2.466 325 I HA 0.526 4.696 4.170 -0.000 0.000 0.289 325 I C -0.376 175.738 176.117 -0.005 0.000 1.026 325 I CA -0.488 60.781 61.300 -0.051 0.000 1.078 325 I CB 2.059 40.069 38.000 0.016 0.000 1.249 325 I HN 0.801 nan 8.210 nan 0.000 0.429 326 N N 4.825 123.430 118.700 -0.158 0.000 3.100 326 N HA 0.346 5.086 4.740 -0.000 0.000 0.344 326 N C 0.591 175.669 175.510 -0.721 0.000 1.413 326 N CA -0.847 52.078 53.050 -0.209 0.000 0.752 326 N CB 0.485 38.902 38.487 -0.116 0.000 1.519 326 N HN 0.209 nan 8.380 nan 0.000 0.620 327 K N -0.667 119.330 120.400 -0.672 0.000 2.152 327 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 327 K C -0.170 176.161 176.600 -0.449 0.000 1.048 327 K CA 1.644 57.481 56.287 -0.749 0.000 0.933 327 K CB -0.406 31.947 32.500 -0.245 0.000 0.721 327 K HN 0.632 nan 8.250 nan 0.000 0.447 328 D N -0.770 119.454 120.400 -0.294 0.000 2.422 328 D HA -0.001 4.638 4.640 -0.000 0.000 0.218 328 D C 0.844 177.031 176.300 -0.187 0.000 1.047 328 D CA 0.386 54.274 54.000 -0.188 0.000 0.885 328 D CB 0.752 41.483 40.800 -0.115 0.000 1.035 328 D HN 0.301 nan 8.370 nan 0.000 0.502 329 T N -1.685 112.729 114.554 -0.234 0.000 2.865 329 T HA 0.598 4.948 4.350 -0.000 0.000 0.294 329 T C -0.641 173.839 174.700 -0.367 0.000 1.119 329 T CA -0.566 61.367 62.100 -0.278 0.000 1.007 329 T CB 2.514 71.257 68.868 -0.209 0.000 1.225 329 T HN -0.265 nan 8.240 nan 0.000 0.515 330 T N 1.678 115.876 114.554 -0.593 0.000 2.848 330 T HA 0.668 5.018 4.350 -0.000 0.000 0.285 330 T C -0.919 173.461 174.700 -0.533 0.000 0.995 330 T CA -0.557 61.159 62.100 -0.640 0.000 0.970 330 T CB 1.692 69.911 68.868 -1.082 0.000 0.976 330 T HN 0.819 nan 8.240 nan 0.000 0.441 331 T N 3.484 117.881 114.554 -0.261 0.000 2.841 331 T HA 0.543 4.893 4.350 -0.000 0.000 0.285 331 T C -0.224 174.441 174.700 -0.059 0.000 0.991 331 T CA -0.510 61.509 62.100 -0.135 0.000 0.966 331 T CB 0.647 69.459 68.868 -0.094 0.000 0.962 331 T HN 0.444 nan 8.240 nan 0.000 0.438 332 I N 4.308 124.878 120.570 0.001 0.000 2.312 332 I HA 0.427 4.597 4.170 -0.000 0.000 0.290 332 I C -0.263 175.859 176.117 0.009 0.000 1.008 332 I CA -0.683 60.631 61.300 0.023 0.000 1.226 332 I CB 0.983 39.028 38.000 0.074 0.000 1.371 332 I HN 0.453 nan 8.210 nan 0.000 0.468 333 I N 5.685 126.251 120.570 -0.006 0.000 2.336 333 I HA 0.224 4.394 4.170 -0.000 0.000 0.292 333 I C -0.533 175.576 176.117 -0.013 0.000 0.991 333 I CA -0.589 60.705 61.300 -0.010 0.000 1.227 333 I CB 1.057 39.047 38.000 -0.017 0.000 1.366 333 I HN 0.566 nan 8.210 nan 0.000 0.466 334 D N 4.752 125.146 120.400 -0.009 0.000 3.205 334 D HA -0.129 4.511 4.640 -0.000 0.000 0.227 334 D C 0.267 176.557 176.300 -0.016 0.000 1.171 334 D CA 0.753 54.745 54.000 -0.012 0.000 0.929 334 D CB -0.564 40.225 40.800 -0.018 0.000 0.900 334 D HN 0.862 nan 8.370 nan 0.000 0.404 335 G N 0.253 109.048 108.800 -0.007 0.000 2.370 335 G HA2 0.439 4.399 3.960 -0.000 0.000 0.272 335 G HA3 0.439 4.399 3.960 -0.000 0.000 0.272 335 G C 0.976 175.870 174.900 -0.009 0.000 1.208 335 G CA -0.579 44.517 45.100 -0.007 0.000 0.856 335 G HN 0.295 nan 8.290 nan 0.000 0.500 336 V N 0.000 119.905 119.914 -0.016 0.000 2.409 336 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 336 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 336 V CB 0.000 31.816 31.823 -0.013 0.000 1.184 336 V HN 0.000 nan 8.190 nan 0.000 0.556