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 2bt4_1_B DATA FIRST_RESID 202 DATA SEQUENCE RSLANAPIMI LNGPNLNLLG QRQPEIYGSD TLADVEALCV KAAAAHGGTV DATA SEQUENCE DFRQSNHEGE LVDWIHEARL NHCGIVINPA AYSHTSVAIL DALNTCDGLP DATA SEQUENCE VVEVHISNIH QREPFRHHSY VSQRADGVVA GCGVQGYVFG VERIAALAG 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 202 R HA 0.000 nan 4.340 nan 0.000 0.208 202 R C 0.000 176.311 176.300 0.019 0.000 0.893 202 R CA 0.000 56.110 56.100 0.016 0.000 0.921 202 R CB 0.000 30.309 30.300 0.015 0.000 0.687 203 S N 0.482 116.191 115.700 0.014 0.000 2.713 203 S HA 0.343 4.814 4.470 0.002 0.000 0.283 203 S C 0.970 175.582 174.600 0.020 0.000 1.161 203 S CA -0.802 57.409 58.200 0.018 0.000 0.999 203 S CB 1.274 64.483 63.200 0.015 0.000 1.039 203 S HN 0.546 nan 8.310 nan 0.000 0.548 204 L N 1.231 122.470 121.223 0.027 0.000 2.127 204 L HA -0.012 4.329 4.340 0.002 0.000 0.211 204 L C 2.740 179.625 176.870 0.026 0.000 1.089 204 L CA 2.186 57.047 54.840 0.034 0.000 0.757 204 L CB -1.090 40.998 42.059 0.049 0.000 0.899 204 L HN 0.980 nan 8.230 nan 0.000 0.434 205 A N -0.429 122.404 122.820 0.020 0.000 2.014 205 A HA -0.132 4.189 4.320 0.002 0.000 0.218 205 A C 1.979 179.565 177.584 0.003 0.000 1.163 205 A CA 1.458 53.503 52.037 0.014 0.000 0.652 205 A CB -0.531 18.477 19.000 0.013 0.000 0.808 205 A HN 0.638 nan 8.150 nan 0.000 0.449 206 N N -0.570 118.129 118.700 -0.001 0.000 2.220 206 N HA 0.358 5.099 4.740 0.002 0.000 0.195 206 N C -0.036 175.456 175.510 -0.030 0.000 1.123 206 N CA 0.893 53.936 53.050 -0.012 0.000 0.874 206 N CB 0.489 38.971 38.487 -0.009 0.000 0.995 206 N HN 0.365 nan 8.380 nan 0.000 0.498 207 A N 0.701 123.502 122.820 -0.031 0.000 2.604 207 A HA 0.642 4.963 4.320 0.002 0.000 0.295 207 A C -3.054 174.500 177.584 -0.051 0.000 1.067 207 A CA -1.100 50.894 52.037 -0.072 0.000 0.683 207 A CB 1.459 20.410 19.000 -0.081 0.000 1.281 207 A HN 0.041 nan 8.150 nan 0.000 0.407 208 P HA 0.444 nan 4.420 nan 0.000 0.274 208 P C -0.594 176.773 177.300 0.112 0.000 1.237 208 P CA -0.089 63.014 63.100 0.004 0.000 0.793 208 P CB 0.438 32.136 31.700 -0.003 0.000 0.977 209 I N 1.842 122.491 120.570 0.131 0.000 2.416 209 I HA 0.172 4.343 4.170 0.002 0.000 0.288 209 I C 0.982 177.204 176.117 0.176 0.000 1.051 209 I CA -0.548 60.840 61.300 0.147 0.000 1.375 209 I CB 0.487 38.553 38.000 0.109 0.000 1.407 209 I HN 0.276 nan 8.210 nan 0.000 0.516 210 M N 8.382 128.060 119.600 0.130 0.000 2.162 210 M HA 0.392 4.873 4.480 0.002 0.000 0.356 210 M C -0.863 175.422 176.300 -0.024 0.000 1.303 210 M CA 0.543 55.825 55.300 -0.030 0.000 1.116 210 M CB 0.250 32.668 32.600 -0.304 0.000 1.632 210 M HN 0.360 nan 8.290 nan 0.000 0.469 211 I N 7.206 127.746 120.570 -0.052 0.000 2.382 211 I HA 0.333 4.504 4.170 0.002 0.000 0.285 211 I C -1.163 174.788 176.117 -0.276 0.000 1.007 211 I CA -0.494 60.752 61.300 -0.091 0.000 1.142 211 I CB 0.822 38.827 38.000 0.009 0.000 1.289 211 I HN 0.621 nan 8.210 nan 0.000 0.453 212 L N 6.631 127.760 121.223 -0.157 0.000 2.329 212 L HA 0.554 4.895 4.340 0.002 0.000 0.279 212 L C -0.346 176.468 176.870 -0.093 0.000 1.014 212 L CA -0.642 54.132 54.840 -0.112 0.000 0.814 212 L CB 1.511 43.588 42.059 0.031 0.000 1.257 212 L HN 0.563 nan 8.230 nan 0.000 0.424 213 N N 1.563 120.213 118.700 -0.084 0.000 2.346 213 N HA 0.400 5.141 4.740 0.002 0.000 0.289 213 N C -0.189 175.353 175.510 0.053 0.000 1.027 213 N CA -0.282 52.757 53.050 -0.019 0.000 0.864 213 N CB 2.762 41.203 38.487 -0.078 0.000 1.370 213 N HN 0.774 nan 8.380 nan 0.000 0.481 214 G N 1.462 110.291 108.800 0.049 0.000 2.509 214 G HA2 0.368 4.329 3.960 0.002 0.000 0.269 214 G HA3 0.368 4.329 3.960 0.002 0.000 0.269 214 G C -2.505 172.379 174.900 -0.027 0.000 1.416 214 G CA -0.906 44.223 45.100 0.048 0.000 1.052 214 G HN 0.271 nan 8.290 nan 0.000 0.542 215 P HA 0.027 nan 4.420 nan 0.000 0.269 215 P C -0.202 177.021 177.300 -0.129 0.000 1.209 215 P CA 0.228 63.221 63.100 -0.178 0.000 0.776 215 P CB 0.778 32.234 31.700 -0.407 0.000 0.876 216 N N -0.083 118.562 118.700 -0.091 0.000 2.967 216 N HA -0.168 4.573 4.740 0.002 0.000 0.218 216 N C 1.034 176.503 175.510 -0.068 0.000 0.870 216 N CA 0.935 53.938 53.050 -0.079 0.000 1.030 216 N CB -1.684 36.744 38.487 -0.099 0.000 1.027 216 N HN 0.407 nan 8.380 nan 0.000 0.603 217 L N 1.964 123.160 121.223 -0.045 0.000 2.465 217 L HA -0.042 4.298 4.340 0.002 0.000 0.224 217 L C 2.113 178.986 176.870 0.006 0.000 1.145 217 L CA 1.002 55.828 54.840 -0.024 0.000 0.834 217 L CB -0.388 41.686 42.059 0.025 0.000 0.944 217 L HN 0.332 nan 8.230 nan 0.000 0.451 218 N N 1.008 119.718 118.700 0.016 0.000 2.272 218 N HA -0.223 4.518 4.740 0.002 0.000 0.185 218 N C 1.433 176.947 175.510 0.008 0.000 1.014 218 N CA 1.379 54.448 53.050 0.030 0.000 0.870 218 N CB -0.350 38.158 38.487 0.035 0.000 0.975 218 N HN 0.424 nan 8.380 nan 0.000 0.433 219 L N 0.365 121.578 121.223 -0.017 0.000 2.628 219 L HA 0.255 4.596 4.340 0.002 0.000 0.229 219 L C 0.489 177.337 176.870 -0.037 0.000 1.137 219 L CA -0.648 54.177 54.840 -0.025 0.000 0.909 219 L CB -0.144 41.893 42.059 -0.035 0.000 1.137 219 L HN 0.073 nan 8.230 nan 0.000 0.470 220 L N 0.893 122.092 121.223 -0.039 0.000 2.525 220 L HA 0.223 4.564 4.340 0.002 0.000 0.278 220 L C 1.184 178.050 176.870 -0.007 0.000 1.218 220 L CA 1.584 56.400 54.840 -0.039 0.000 0.878 220 L CB 0.537 42.591 42.059 -0.009 0.000 1.127 220 L HN 0.317 nan 8.230 nan 0.000 0.492 221 G N 2.453 111.261 108.800 0.013 0.000 2.254 221 G HA2 -0.266 3.695 3.960 0.002 0.000 0.225 221 G HA3 -0.266 3.695 3.960 0.002 0.000 0.225 221 G C 0.809 175.723 174.900 0.023 0.000 1.003 221 G CA 0.414 45.529 45.100 0.025 0.000 0.622 221 G HN 0.638 nan 8.290 nan 0.000 0.507 222 Q N 0.009 119.817 119.800 0.012 0.000 2.425 222 Q HA 0.198 4.539 4.340 0.002 0.000 0.204 222 Q C 1.166 177.180 176.000 0.022 0.000 0.933 222 Q CA 1.024 56.834 55.803 0.012 0.000 0.939 222 Q CB 0.381 29.121 28.738 0.003 0.000 1.044 222 Q HN 0.820 nan 8.270 nan 0.000 0.513 223 R N -1.666 118.856 120.500 0.038 0.000 2.728 223 R HA 0.158 4.499 4.340 0.002 0.000 0.274 223 R C -1.214 175.153 176.300 0.110 0.000 1.032 223 R CA -0.725 55.408 56.100 0.056 0.000 0.866 223 R CB 0.582 30.908 30.300 0.043 0.000 1.263 223 R HN -0.099 nan 8.270 nan 0.000 0.475 224 Q N -0.086 119.782 119.800 0.114 0.000 2.435 224 Q HA -0.112 4.229 4.340 0.002 0.000 0.312 224 Q C -1.518 174.576 176.000 0.158 0.000 1.333 224 Q CA 0.500 56.393 55.803 0.150 0.000 0.883 224 Q CB -0.665 28.229 28.738 0.260 0.000 1.170 224 Q HN 0.575 nan 8.270 nan 0.000 0.443 225 P HA -0.182 nan 4.420 nan 0.000 0.219 225 P C 0.498 177.825 177.300 0.045 0.000 1.146 225 P CA 1.421 64.572 63.100 0.084 0.000 0.808 225 P CB 0.199 31.932 31.700 0.054 0.000 0.779 226 E N -0.541 119.670 120.200 0.018 0.000 2.338 226 E HA -0.046 4.305 4.350 0.002 0.000 0.197 226 E C 2.041 178.604 176.600 -0.063 0.000 1.007 226 E CA 0.787 57.179 56.400 -0.015 0.000 0.849 226 E CB -0.761 28.928 29.700 -0.017 0.000 0.774 226 E HN 0.359 nan 8.360 nan 0.000 0.506 227 I N -1.453 119.050 120.570 -0.112 0.000 2.947 227 I HA -0.020 4.151 4.170 0.002 0.000 0.263 227 I C 1.066 176.966 176.117 -0.363 0.000 1.130 227 I CA 0.653 61.761 61.300 -0.322 0.000 1.448 227 I CB 0.187 37.848 38.000 -0.565 0.000 1.222 227 I HN 0.041 nan 8.210 nan 0.000 0.453 228 Y N 1.013 121.330 120.300 0.029 0.000 2.481 228 Y HA 0.447 4.997 4.550 0.001 0.000 0.247 228 Y C 1.172 177.096 175.900 0.039 0.000 1.151 228 Y CA 0.225 58.350 58.100 0.041 0.000 1.238 228 Y CB 0.712 39.200 38.460 0.047 0.000 1.179 228 Y HN 0.209 nan 8.280 nan 0.000 0.524 229 G N 0.170 109.058 108.800 0.145 0.000 2.757 229 G HA2 -0.212 3.749 3.960 0.002 0.000 0.638 229 G HA3 -0.212 3.749 3.960 0.002 0.000 0.638 229 G C 0.335 175.288 174.900 0.088 0.000 1.344 229 G CA -0.139 45.017 45.100 0.094 0.000 0.855 229 G HN 0.088 nan 8.290 nan 0.000 0.537 230 S N 0.144 115.876 115.700 0.054 0.000 2.539 230 S HA 0.230 4.701 4.470 0.002 0.000 0.221 230 S C 0.338 174.952 174.600 0.025 0.000 0.987 230 S CA 0.193 58.416 58.200 0.039 0.000 0.929 230 S CB 0.264 63.480 63.200 0.026 0.000 0.832 230 S HN 0.641 nan 8.310 nan 0.000 0.492 231 D N 3.763 124.177 120.400 0.024 0.000 2.414 231 D HA 0.167 4.808 4.640 0.002 0.000 0.242 231 D C 0.808 177.109 176.300 0.001 0.000 1.129 231 D CA 0.462 54.464 54.000 0.003 0.000 0.885 231 D CB 0.948 41.745 40.800 -0.006 0.000 1.198 231 D HN 0.302 nan 8.370 nan 0.000 0.437 232 T N -0.856 113.686 114.554 -0.020 0.000 2.788 232 T HA 0.120 4.471 4.350 0.002 0.000 0.280 232 T C 1.322 175.996 174.700 -0.042 0.000 0.984 232 T CA -0.801 61.285 62.100 -0.024 0.000 0.972 232 T CB 0.759 69.610 68.868 -0.029 0.000 1.039 232 T HN 0.140 nan 8.240 nan 0.000 0.530 233 L N 1.104 122.313 121.223 -0.022 0.000 2.131 233 L HA 0.135 4.476 4.340 0.002 0.000 0.210 233 L C 2.769 179.562 176.870 -0.127 0.000 1.092 233 L CA 2.081 56.913 54.840 -0.013 0.000 0.759 233 L CB -1.404 40.703 42.059 0.081 0.000 0.903 233 L HN 0.943 nan 8.230 nan 0.000 0.435 234 A N -0.967 121.782 122.820 -0.118 0.000 1.933 234 A HA -0.216 4.105 4.320 0.002 0.000 0.218 234 A C 1.980 179.433 177.584 -0.218 0.000 1.175 234 A CA 1.844 53.773 52.037 -0.180 0.000 0.628 234 A CB -0.672 18.262 19.000 -0.110 0.000 0.814 234 A HN 0.478 nan 8.150 nan 0.000 0.444 235 D N -0.200 120.106 120.400 -0.157 0.000 2.117 235 D HA -0.105 4.536 4.640 0.002 0.000 0.197 235 D C 2.079 178.257 176.300 -0.202 0.000 0.987 235 D CA 1.482 55.394 54.000 -0.146 0.000 0.829 235 D CB -0.408 40.339 40.800 -0.089 0.000 0.961 235 D HN 0.239 nan 8.370 nan 0.000 0.460 236 V N 0.994 120.760 119.914 -0.247 0.000 2.343 236 V HA -0.214 3.907 4.120 0.002 0.000 0.247 236 V C 2.456 178.232 176.094 -0.531 0.000 1.051 236 V CA 1.674 63.773 62.300 -0.335 0.000 1.036 236 V CB -0.480 31.127 31.823 -0.361 0.000 0.654 236 V HN 0.208 nan 8.190 nan 0.000 0.451 237 E N 0.396 120.061 120.200 -0.891 0.000 2.085 237 E HA -0.264 4.087 4.350 0.002 0.000 0.194 237 E C 2.213 178.499 176.600 -0.524 0.000 0.994 237 E CA 1.543 57.208 56.400 -1.224 0.000 0.801 237 E CB -0.240 28.732 29.700 -1.212 0.000 0.743 237 E HN 0.580 nan 8.360 nan 0.000 0.453 238 A N 1.080 123.689 122.820 -0.351 0.000 1.930 238 A HA -0.134 4.187 4.320 0.002 0.000 0.217 238 A C 2.225 179.723 177.584 -0.144 0.000 1.175 238 A CA 0.864 52.781 52.037 -0.199 0.000 0.627 238 A CB -0.604 18.303 19.000 -0.155 0.000 0.815 238 A HN 0.373 nan 8.150 nan 0.000 0.443 239 L N -0.548 120.586 121.223 -0.148 0.000 2.042 239 L HA -0.258 4.083 4.340 0.002 0.000 0.210 239 L C 2.628 179.468 176.870 -0.051 0.000 1.076 239 L CA 1.807 56.595 54.840 -0.087 0.000 0.749 239 L CB -0.503 41.502 42.059 -0.089 0.000 0.893 239 L HN 0.540 nan 8.230 nan 0.000 0.432 240 C N -1.489 117.766 119.300 -0.076 0.000 2.440 240 C HA -0.102 4.359 4.460 0.002 0.000 0.278 240 C C 2.757 177.758 174.990 0.019 0.000 1.295 240 C CA 0.228 59.254 59.018 0.015 0.000 1.738 240 C CB -0.482 27.303 27.740 0.076 0.000 1.987 240 C HN 0.363 nan 8.230 nan 0.000 0.492 241 V N 1.173 121.066 119.914 -0.035 0.000 2.287 241 V HA -0.253 3.868 4.120 0.002 0.000 0.248 241 V C 2.456 178.550 176.094 -0.001 0.000 1.053 241 V CA 1.928 64.218 62.300 -0.018 0.000 1.027 241 V CB -0.578 31.212 31.823 -0.054 0.000 0.646 241 V HN 0.574 nan 8.190 nan 0.000 0.447 242 K N -0.045 120.347 120.400 -0.014 0.000 2.097 242 K HA -0.049 4.272 4.320 0.002 0.000 0.205 242 K C 2.291 178.902 176.600 0.020 0.000 1.050 242 K CA 1.315 57.598 56.287 -0.007 0.000 0.938 242 K CB -0.365 32.124 32.500 -0.019 0.000 0.718 242 K HN 0.470 nan 8.250 nan 0.000 0.442 243 A N 1.463 124.315 122.820 0.054 0.000 1.930 243 A HA -0.083 4.238 4.320 0.002 0.000 0.217 243 A C 2.341 180.045 177.584 0.200 0.000 1.175 243 A CA 1.728 53.838 52.037 0.122 0.000 0.627 243 A CB -0.576 18.509 19.000 0.140 0.000 0.815 243 A HN 0.318 nan 8.150 nan 0.000 0.443 244 A N -0.067 122.842 122.820 0.149 0.000 1.898 244 A HA 0.184 4.505 4.320 0.002 0.000 0.216 244 A C 2.484 180.139 177.584 0.118 0.000 1.181 244 A CA 1.958 54.091 52.037 0.159 0.000 0.620 244 A CB -0.982 18.083 19.000 0.108 0.000 0.819 244 A HN 1.046 nan 8.150 nan 0.000 0.442 245 A N -0.152 122.699 122.820 0.052 0.000 1.972 245 A HA 0.189 4.510 4.320 0.002 0.000 0.219 245 A C 2.383 179.947 177.584 -0.035 0.000 1.169 245 A CA 1.801 53.846 52.037 0.012 0.000 0.635 245 A CB -0.875 18.123 19.000 -0.005 0.000 0.810 245 A HN 1.099 nan 8.150 nan 0.000 0.446 246 A N -1.404 121.363 122.820 -0.089 0.000 2.125 246 A HA -0.131 4.190 4.320 0.002 0.000 0.219 246 A C 1.485 178.764 177.584 -0.507 0.000 1.156 246 A CA 1.312 53.184 52.037 -0.274 0.000 0.671 246 A CB -0.595 18.213 19.000 -0.318 0.000 0.794 246 A HN 0.684 nan 8.150 nan 0.000 0.459 247 H N -1.942 117.145 119.070 0.027 0.000 2.567 247 H HA 0.324 4.881 4.556 0.002 0.000 0.267 247 H C 1.321 176.663 175.328 0.023 0.000 1.148 247 H CA 0.307 56.372 56.048 0.027 0.000 1.031 247 H CB 0.046 29.829 29.762 0.036 0.000 1.691 247 H HN 0.574 nan 8.280 nan 0.000 0.588 248 G N 1.003 109.844 108.800 0.068 0.000 2.143 248 G HA2 -0.232 3.729 3.960 0.002 0.000 0.248 248 G HA3 -0.232 3.729 3.960 0.002 0.000 0.248 248 G C 0.585 175.519 174.900 0.056 0.000 0.991 248 G CA 0.240 45.370 45.100 0.049 0.000 0.689 248 G HN 0.733 nan 8.290 nan 0.000 0.522 249 G N -1.461 107.384 108.800 0.076 0.000 2.932 249 G HA2 0.992 4.953 3.960 0.002 0.000 0.283 249 G HA3 0.992 4.953 3.960 0.002 0.000 0.283 249 G C -0.101 174.831 174.900 0.053 0.000 1.336 249 G CA 0.580 45.720 45.100 0.066 0.000 1.056 249 G HN 1.403 nan 8.290 nan 0.000 0.522 250 T N -3.183 111.400 114.554 0.049 0.000 2.865 250 T HA 0.736 5.087 4.350 0.002 0.000 0.294 250 T C -0.530 174.208 174.700 0.063 0.000 1.119 250 T CA -0.284 61.841 62.100 0.043 0.000 1.007 250 T CB 1.351 70.232 68.868 0.021 0.000 1.225 250 T HN 1.644 nan 8.240 nan 0.000 0.515 251 V N -1.558 118.397 119.914 0.069 0.000 3.040 251 V HA 0.868 4.989 4.120 0.002 0.000 0.312 251 V C -1.756 174.401 176.094 0.105 0.000 1.115 251 V CA -0.849 61.514 62.300 0.106 0.000 0.998 251 V CB 2.101 34.005 31.823 0.136 0.000 1.042 251 V HN 1.058 nan 8.190 nan 0.000 0.433 252 D N 2.085 122.563 120.400 0.131 0.000 2.389 252 D HA 0.365 5.006 4.640 0.002 0.000 0.256 252 D C -1.584 174.759 176.300 0.071 0.000 1.239 252 D CA -0.188 53.871 54.000 0.098 0.000 0.925 252 D CB 1.194 42.091 40.800 0.162 0.000 1.145 252 D HN 0.601 nan 8.370 nan 0.000 0.542 253 F N 3.921 123.827 119.950 -0.073 0.000 2.415 253 F HA 0.536 5.064 4.527 0.002 0.000 0.348 253 F C -0.175 175.551 175.800 -0.123 0.000 1.119 253 F CA -0.433 57.520 58.000 -0.079 0.000 1.069 253 F CB 0.654 39.614 39.000 -0.066 0.000 1.124 253 F HN 0.136 nan 8.300 nan 0.000 0.472 254 R N 4.344 124.609 120.500 -0.391 0.000 2.740 254 R HA 0.392 4.733 4.340 0.002 0.000 0.273 254 R C -1.551 174.655 176.300 -0.157 0.000 0.998 254 R CA -1.161 54.765 56.100 -0.288 0.000 0.900 254 R CB 2.423 32.322 30.300 -0.669 0.000 1.223 254 R HN 0.531 nan 8.270 nan 0.000 0.466 255 Q N 1.402 121.268 119.800 0.109 0.000 2.397 255 Q HA 0.522 4.863 4.340 0.002 0.000 0.275 255 Q C -1.686 174.534 176.000 0.367 0.000 1.090 255 Q CA -0.299 55.619 55.803 0.192 0.000 0.809 255 Q CB 2.736 31.549 28.738 0.125 0.000 1.362 255 Q HN 0.624 nan 8.270 nan 0.000 0.431 256 S N 2.230 118.089 115.700 0.265 0.000 2.537 256 S HA 0.440 4.911 4.470 0.002 0.000 0.270 256 S C -0.474 174.183 174.600 0.096 0.000 1.142 256 S CA -0.510 57.791 58.200 0.168 0.000 0.870 256 S CB 1.001 64.161 63.200 -0.068 0.000 1.112 256 S HN 0.690 nan 8.310 nan 0.000 0.466 257 N N 1.707 120.441 118.700 0.057 0.000 2.398 257 N HA 0.096 4.837 4.740 0.002 0.000 0.188 257 N C -0.555 174.911 175.510 -0.074 0.000 1.122 257 N CA 0.401 53.410 53.050 -0.069 0.000 0.866 257 N CB -0.048 38.327 38.487 -0.186 0.000 0.970 257 N HN 0.584 nan 8.380 nan 0.000 0.462 258 H N 0.365 119.464 119.070 0.049 0.000 2.541 258 H HA 0.093 4.651 4.556 0.002 0.000 0.316 258 H C 0.827 176.073 175.328 -0.136 0.000 1.043 258 H CA -0.237 55.797 56.048 -0.022 0.000 1.232 258 H CB 2.159 31.844 29.762 -0.129 0.000 1.406 258 H HN 0.202 nan 8.280 nan 0.000 0.469 259 E N 3.239 123.325 120.200 -0.191 0.000 2.085 259 E HA -0.140 4.211 4.350 0.002 0.000 0.194 259 E C 1.958 178.357 176.600 -0.335 0.000 0.994 259 E CA 1.351 57.428 56.400 -0.539 0.000 0.801 259 E CB -0.097 29.097 29.700 -0.843 0.000 0.743 259 E HN 0.884 nan 8.360 nan 0.000 0.453 260 G N 0.491 109.143 108.800 -0.246 0.000 2.422 260 G HA2 -0.288 3.673 3.960 0.002 0.000 0.218 260 G HA3 -0.288 3.673 3.960 0.002 0.000 0.218 260 G C 1.410 176.108 174.900 -0.336 0.000 1.140 260 G CA 0.730 45.679 45.100 -0.251 0.000 0.775 260 G HN 0.398 nan 8.290 nan 0.000 0.545 261 E N -0.043 119.918 120.200 -0.399 0.000 2.106 261 E HA -0.031 4.320 4.350 0.002 0.000 0.192 261 E C 2.429 178.462 176.600 -0.944 0.000 0.984 261 E CA 0.402 56.368 56.400 -0.723 0.000 0.806 261 E CB -0.171 29.051 29.700 -0.798 0.000 0.750 261 E HN 0.444 nan 8.360 nan 0.000 0.458 262 L N 0.110 120.980 121.223 -0.589 0.000 2.046 262 L HA -0.175 4.166 4.340 0.002 0.000 0.208 262 L C 2.486 179.210 176.870 -0.243 0.000 1.077 262 L CA 0.705 55.350 54.840 -0.326 0.000 0.747 262 L CB -0.302 41.675 42.059 -0.136 0.000 0.896 262 L HN 0.108 nan 8.230 nan 0.000 0.432 263 V N -0.262 119.467 119.914 -0.308 0.000 2.343 263 V HA -0.294 3.827 4.120 0.002 0.000 0.247 263 V C 2.132 177.908 176.094 -0.530 0.000 1.051 263 V CA 1.862 63.945 62.300 -0.362 0.000 1.036 263 V CB -0.537 31.075 31.823 -0.353 0.000 0.654 263 V HN 0.436 nan 8.190 nan 0.000 0.451 264 D N -0.816 119.320 120.400 -0.440 0.000 2.116 264 D HA -0.201 4.440 4.640 0.002 0.000 0.193 264 D C 1.939 178.235 176.300 -0.006 0.000 0.998 264 D CA 1.353 55.183 54.000 -0.284 0.000 0.836 264 D CB -0.274 40.385 40.800 -0.236 0.000 0.951 264 D HN 0.528 nan 8.370 nan 0.000 0.449 265 W N 0.914 122.133 121.300 -0.136 0.000 2.402 265 W HA 0.089 4.750 4.660 0.002 0.000 0.286 265 W C 2.342 178.797 176.519 -0.106 0.000 1.221 265 W CA -0.158 57.126 57.345 -0.102 0.000 1.257 265 W CB -1.029 28.371 29.460 -0.099 0.000 1.120 265 W HN 0.036 nan 8.180 nan 0.000 0.551 266 I N -0.822 119.812 120.570 0.107 0.000 2.252 266 I HA -0.313 3.858 4.170 0.002 0.000 0.245 266 I C 2.330 178.547 176.117 0.165 0.000 1.102 266 I CA 1.444 62.790 61.300 0.076 0.000 1.385 266 I CB -0.660 37.363 38.000 0.038 0.000 1.064 266 I HN 0.037 nan 8.210 nan 0.000 0.414 267 H N -0.114 118.985 119.070 0.048 0.000 2.352 267 H HA -0.235 4.321 4.556 0.001 0.000 0.299 267 H C 2.200 177.564 175.328 0.060 0.000 1.097 267 H CA 1.422 57.496 56.048 0.044 0.000 1.311 267 H CB 0.037 29.821 29.762 0.037 0.000 1.377 267 H HN 0.404 nan 8.280 nan 0.000 0.504 268 E N 1.005 121.333 120.200 0.213 0.000 2.077 268 E HA -0.166 4.185 4.350 0.002 0.000 0.193 268 E C 2.433 179.120 176.600 0.145 0.000 0.989 268 E CA 0.811 57.308 56.400 0.162 0.000 0.800 268 E CB -0.035 29.756 29.700 0.151 0.000 0.746 268 E HN 0.444 nan 8.360 nan 0.000 0.452 269 A N 1.531 124.360 122.820 0.015 0.000 1.933 269 A HA -0.193 4.128 4.320 0.002 0.000 0.218 269 A C 2.191 179.852 177.584 0.127 0.000 1.175 269 A CA 1.497 53.509 52.037 -0.042 0.000 0.628 269 A CB -0.614 18.278 19.000 -0.181 0.000 0.814 269 A HN 0.269 nan 8.150 nan 0.000 0.444 270 R N -0.400 120.162 120.500 0.103 0.000 2.117 270 R HA -0.130 4.211 4.340 0.002 0.000 0.243 270 R C 1.557 177.911 176.300 0.090 0.000 1.143 270 R CA 1.901 58.054 56.100 0.088 0.000 0.968 270 R CB -0.284 30.062 30.300 0.076 0.000 0.863 270 R HN 0.548 nan 8.270 nan 0.000 0.444 271 L N -0.789 120.499 121.223 0.110 0.000 2.408 271 L HA 0.110 4.450 4.340 0.002 0.000 0.215 271 L C 1.177 178.104 176.870 0.096 0.000 1.081 271 L CA 0.303 55.194 54.840 0.086 0.000 0.840 271 L CB 0.049 42.152 42.059 0.073 0.000 1.002 271 L HN 0.188 nan 8.230 nan 0.000 0.468 272 N N -1.841 116.965 118.700 0.178 0.000 2.166 272 N HA 0.108 4.849 4.740 0.002 0.000 0.213 272 N C -0.232 175.224 175.510 -0.091 0.000 1.222 272 N CA 0.121 53.225 53.050 0.090 0.000 0.900 272 N CB 0.932 39.493 38.487 0.123 0.000 1.055 272 N HN 0.283 nan 8.380 nan 0.000 0.515 273 H N -1.026 118.055 119.070 0.019 0.000 2.834 273 H HA 0.260 4.817 4.556 0.002 0.000 0.369 273 H C 0.958 176.299 175.328 0.021 0.000 1.174 273 H CA -0.978 55.080 56.048 0.018 0.000 1.165 273 H CB 1.322 31.094 29.762 0.017 0.000 1.820 273 H HN 0.047 nan 8.280 nan 0.000 0.558 274 C N -0.682 118.695 119.300 0.128 0.000 2.697 274 C HA 0.737 5.198 4.460 0.002 0.000 0.267 274 C C 0.941 175.978 174.990 0.078 0.000 1.278 274 C CA 0.426 59.491 59.018 0.079 0.000 1.708 274 C CB -1.182 26.589 27.740 0.051 0.000 1.860 274 C HN 0.916 nan 8.230 nan 0.000 0.589 275 G N -0.148 108.712 108.800 0.099 0.000 2.356 275 G HA2 0.530 4.491 3.960 0.002 0.000 0.294 275 G HA3 0.530 4.491 3.960 0.002 0.000 0.294 275 G C -1.938 172.999 174.900 0.062 0.000 1.423 275 G CA -0.667 44.475 45.100 0.069 0.000 0.806 275 G HN 0.251 nan 8.290 nan 0.000 0.527 276 I N 0.320 120.913 120.570 0.039 0.000 2.499 276 I HA 0.454 4.625 4.170 0.002 0.000 0.288 276 I C -0.532 175.597 176.117 0.021 0.000 1.048 276 I CA -1.111 60.201 61.300 0.020 0.000 1.062 276 I CB 2.345 40.350 38.000 0.009 0.000 1.238 276 I HN 0.229 nan 8.210 nan 0.000 0.426 277 V N 7.219 127.148 119.914 0.026 0.000 2.370 277 V HA 0.471 4.592 4.120 0.002 0.000 0.283 277 V C -0.254 175.839 176.094 -0.002 0.000 1.023 277 V CA -0.517 61.797 62.300 0.024 0.000 0.857 277 V CB 1.977 33.849 31.823 0.083 0.000 0.985 277 V HN 0.524 nan 8.190 nan 0.000 0.443 278 I N 4.683 125.227 120.570 -0.044 0.000 2.447 278 I HA 0.504 4.675 4.170 0.002 0.000 0.287 278 I C -0.716 175.320 176.117 -0.136 0.000 1.023 278 I CA -0.460 60.807 61.300 -0.055 0.000 1.083 278 I CB 1.695 39.679 38.000 -0.027 0.000 1.245 278 I HN 0.608 nan 8.210 nan 0.000 0.434 279 N N 9.444 128.079 118.700 -0.107 0.000 2.609 279 N HA 0.419 5.160 4.740 0.002 0.000 0.234 279 N C -2.247 173.219 175.510 -0.074 0.000 1.001 279 N CA -2.440 50.502 53.050 -0.180 0.000 0.926 279 N CB 1.450 39.867 38.487 -0.116 0.000 1.130 279 N HN 0.314 nan 8.380 nan 0.000 0.510 280 P HA 0.111 nan 4.420 nan 0.000 0.241 280 P C 0.487 177.807 177.300 0.033 0.000 1.191 280 P CA 0.494 63.614 63.100 0.034 0.000 0.771 280 P CB 0.148 31.885 31.700 0.062 0.000 0.929 281 A N 0.794 123.627 122.820 0.022 0.000 5.584 281 A HA -0.307 4.014 4.320 0.002 0.000 0.303 281 A C 2.026 179.585 177.584 -0.041 0.000 1.923 281 A CA 1.794 53.840 52.037 0.014 0.000 0.717 281 A CB -2.140 16.831 19.000 -0.048 0.000 1.281 281 A HN 0.283 nan 8.150 nan 0.000 0.379 282 A N -2.393 120.368 122.820 -0.099 0.000 1.978 282 A HA -0.011 4.310 4.320 0.002 0.000 0.220 282 A C 1.839 179.426 177.584 0.005 0.000 1.170 282 A CA 2.365 54.392 52.037 -0.016 0.000 0.636 282 A CB -0.852 18.079 19.000 -0.114 0.000 0.810 282 A HN 1.018 nan 8.150 nan 0.000 0.448 283 Y N 0.438 120.751 120.300 0.023 0.000 2.497 283 Y HA -0.146 4.404 4.550 0.000 0.000 0.292 283 Y C 2.770 178.679 175.900 0.015 0.000 1.137 283 Y CA 0.352 58.466 58.100 0.023 0.000 1.285 283 Y CB -0.169 38.291 38.460 -0.000 0.000 0.991 283 Y HN 0.309 nan 8.280 nan 0.000 0.556 284 S N -0.575 115.144 115.700 0.033 0.000 2.380 284 S HA -0.233 4.238 4.470 0.002 0.000 0.229 284 S C 1.338 175.952 174.600 0.022 0.000 1.043 284 S CA 1.619 59.787 58.200 -0.052 0.000 1.038 284 S CB -0.359 62.675 63.200 -0.276 0.000 0.872 284 S HN 0.588 nan 8.310 nan 0.000 0.456 285 H N 0.278 119.507 119.070 0.266 0.000 2.547 285 H HA 0.154 4.711 4.556 0.003 0.000 0.272 285 H C 2.368 177.919 175.328 0.371 0.000 0.971 285 H CA 1.630 57.832 56.048 0.257 0.000 1.245 285 H CB -0.326 29.587 29.762 0.251 0.000 1.440 285 H HN 0.631 nan 8.280 nan 0.000 0.540 286 T N -3.149 111.670 114.554 0.441 0.000 2.969 286 T HA 0.103 4.454 4.350 0.002 0.000 0.250 286 T C 1.076 175.874 174.700 0.163 0.000 1.021 286 T CA -0.120 62.196 62.100 0.359 0.000 1.003 286 T CB 0.050 69.078 68.868 0.267 0.000 1.040 286 T HN 0.031 nan 8.240 nan 0.000 0.492 287 S N 1.542 117.319 115.700 0.130 0.000 2.464 287 S HA 0.419 4.890 4.470 0.002 0.000 0.313 287 S C 1.151 175.618 174.600 -0.222 0.000 1.078 287 S CA -0.641 57.511 58.200 -0.080 0.000 1.096 287 S CB 0.238 63.389 63.200 -0.082 0.000 1.032 287 S HN 0.253 nan 8.310 nan 0.000 0.498 288 V N 5.164 124.813 119.914 -0.442 0.000 2.626 288 V HA -0.133 3.988 4.120 0.002 0.000 0.252 288 V C 2.670 178.643 176.094 -0.201 0.000 1.067 288 V CA 2.058 64.100 62.300 -0.430 0.000 1.081 288 V CB -1.154 30.394 31.823 -0.459 0.000 0.686 288 V HN 0.883 nan 8.190 nan 0.000 0.468 289 A N 0.001 122.714 122.820 -0.178 0.000 1.930 289 A HA -0.131 4.190 4.320 0.002 0.000 0.217 289 A C 2.178 179.698 177.584 -0.106 0.000 1.175 289 A CA 1.694 53.651 52.037 -0.134 0.000 0.627 289 A CB -0.433 18.471 19.000 -0.159 0.000 0.815 289 A HN 0.507 nan 8.150 nan 0.000 0.443 290 I N -0.818 119.685 120.570 -0.112 0.000 2.353 290 I HA -0.163 4.008 4.170 0.002 0.000 0.248 290 I C 2.372 178.481 176.117 -0.015 0.000 1.119 290 I CA 0.801 62.062 61.300 -0.065 0.000 1.417 290 I CB -0.179 37.789 38.000 -0.053 0.000 1.078 290 I HN 0.412 nan 8.210 nan 0.000 0.421 291 L N 0.995 122.215 121.223 -0.006 0.000 2.012 291 L HA -0.259 4.082 4.340 0.002 0.000 0.210 291 L C 1.900 178.782 176.870 0.019 0.000 1.073 291 L CA 2.099 56.956 54.840 0.029 0.000 0.748 291 L CB -0.809 41.280 42.059 0.050 0.000 0.891 291 L HN 0.160 nan 8.230 nan 0.000 0.431 292 D N -0.064 120.332 120.400 -0.005 0.000 2.144 292 D HA -0.136 4.505 4.640 0.002 0.000 0.199 292 D C 2.218 178.542 176.300 0.041 0.000 0.984 292 D CA 1.469 55.475 54.000 0.010 0.000 0.834 292 D CB -0.230 40.565 40.800 -0.007 0.000 0.955 292 D HN 0.537 nan 8.370 nan 0.000 0.465 293 A N 0.737 123.587 122.820 0.050 0.000 1.877 293 A HA -0.142 4.179 4.320 0.002 0.000 0.216 293 A C 2.372 180.013 177.584 0.096 0.000 1.186 293 A CA 1.002 53.107 52.037 0.112 0.000 0.620 293 A CB -0.852 18.170 19.000 0.037 0.000 0.822 293 A HN 0.230 nan 8.150 nan 0.000 0.443 294 L N -0.275 120.983 121.223 0.058 0.000 2.131 294 L HA -0.188 4.153 4.340 0.002 0.000 0.210 294 L C 2.088 178.987 176.870 0.047 0.000 1.092 294 L CA 1.003 55.875 54.840 0.053 0.000 0.759 294 L CB -0.652 41.433 42.059 0.044 0.000 0.903 294 L HN 0.349 nan 8.230 nan 0.000 0.435 295 N N -0.302 118.424 118.700 0.043 0.000 2.289 295 N HA -0.140 4.601 4.740 0.002 0.000 0.184 295 N C 1.913 177.440 175.510 0.028 0.000 1.016 295 N CA 1.778 54.848 53.050 0.034 0.000 0.872 295 N CB -0.349 38.156 38.487 0.030 0.000 0.973 295 N HN 0.442 nan 8.380 nan 0.000 0.433 296 T N -3.014 111.559 114.554 0.031 0.000 3.072 296 T HA -0.005 4.346 4.350 0.002 0.000 0.266 296 T C 1.240 175.949 174.700 0.015 0.000 1.127 296 T CA 0.261 62.368 62.100 0.011 0.000 1.107 296 T CB -0.680 68.177 68.868 -0.019 0.000 0.910 296 T HN 0.078 nan 8.240 nan 0.000 0.513 297 C N 3.330 122.650 119.300 0.033 0.000 3.057 297 C HA 0.323 4.784 4.460 0.002 0.000 0.563 297 C C 0.076 175.083 174.990 0.028 0.000 1.129 297 C CA -1.572 57.467 59.018 0.036 0.000 1.284 297 C CB -2.518 25.249 27.740 0.046 0.000 1.532 297 C HN 0.532 nan 8.230 nan 0.000 0.631 298 D N 0.665 121.077 120.400 0.020 0.000 2.493 298 D HA 0.382 5.023 4.640 0.002 0.000 0.240 298 D C 1.379 177.691 176.300 0.020 0.000 1.142 298 D CA 1.743 55.753 54.000 0.018 0.000 0.872 298 D CB 0.385 41.192 40.800 0.012 0.000 1.173 298 D HN 0.652 nan 8.370 nan 0.000 0.467 299 G N 1.536 110.348 108.800 0.020 0.000 2.189 299 G HA2 -0.300 3.661 3.960 0.002 0.000 0.267 299 G HA3 -0.300 3.661 3.960 0.002 0.000 0.267 299 G C 0.171 175.085 174.900 0.024 0.000 0.975 299 G CA -0.142 44.970 45.100 0.020 0.000 0.644 299 G HN 0.458 nan 8.290 nan 0.000 0.537 300 L N 2.662 123.903 121.223 0.029 0.000 2.305 300 L HA 0.593 4.934 4.340 0.002 0.000 0.281 300 L C -1.653 175.236 176.870 0.032 0.000 1.085 300 L CA -2.319 52.542 54.840 0.035 0.000 0.813 300 L CB 0.604 42.688 42.059 0.042 0.000 1.157 300 L HN -0.046 nan 8.230 nan 0.000 0.436 301 P HA 0.169 nan 4.420 nan 0.000 0.271 301 P C -1.303 176.014 177.300 0.029 0.000 1.220 301 P CA -0.064 63.052 63.100 0.027 0.000 0.768 301 P CB 0.932 32.646 31.700 0.024 0.000 0.848 302 V N 4.332 124.261 119.914 0.025 0.000 2.577 302 V HA 0.325 4.446 4.120 0.002 0.000 0.303 302 V C -0.104 176.000 176.094 0.017 0.000 1.042 302 V CA -0.686 61.627 62.300 0.023 0.000 0.872 302 V CB 2.428 34.266 31.823 0.025 0.000 0.998 302 V HN 0.235 nan 8.190 nan 0.000 0.423 303 V N 3.819 123.739 119.914 0.010 0.000 2.487 303 V HA 0.452 4.572 4.120 0.002 0.000 0.298 303 V C -0.078 175.997 176.094 -0.033 0.000 1.028 303 V CA -0.609 61.691 62.300 0.000 0.000 0.860 303 V CB 1.875 33.705 31.823 0.010 0.000 0.991 303 V HN 0.968 nan 8.190 nan 0.000 0.427 304 E N 3.800 123.974 120.200 -0.044 0.000 2.249 304 E HA 0.613 4.964 4.350 0.002 0.000 0.280 304 E C -1.572 174.913 176.600 -0.191 0.000 1.016 304 E CA -0.383 55.949 56.400 -0.113 0.000 0.830 304 E CB 1.788 31.455 29.700 -0.054 0.000 1.081 304 E HN 0.472 nan 8.360 nan 0.000 0.395 305 V N 5.261 124.953 119.914 -0.371 0.000 2.588 305 V HA 0.283 4.404 4.120 0.002 0.000 0.304 305 V C -0.801 174.906 176.094 -0.645 0.000 1.042 305 V CA -0.836 61.203 62.300 -0.436 0.000 0.877 305 V CB 1.751 33.215 31.823 -0.599 0.000 0.996 305 V HN 0.705 nan 8.190 nan 0.000 0.425 306 H N 4.863 123.866 119.070 -0.111 0.000 2.539 306 H HA 0.473 5.031 4.556 0.003 0.000 0.332 306 H C 0.822 176.138 175.328 -0.020 0.000 1.031 306 H CA -0.482 55.538 56.048 -0.047 0.000 1.206 306 H CB 2.390 32.143 29.762 -0.014 0.000 1.446 306 H HN 0.521 nan 8.280 nan 0.000 0.496 307 I N 1.447 122.103 120.570 0.144 0.000 2.226 307 I HA -0.218 3.953 4.170 0.002 0.000 0.245 307 I C 1.353 177.540 176.117 0.115 0.000 1.100 307 I CA 1.091 62.488 61.300 0.163 0.000 1.374 307 I CB 0.038 38.230 38.000 0.320 0.000 1.057 307 I HN 0.405 nan 8.210 nan 0.000 0.413 308 S N 0.810 116.578 115.700 0.113 0.000 2.646 308 S HA 0.178 4.649 4.470 0.002 0.000 0.276 308 S C 0.114 174.706 174.600 -0.014 0.000 1.222 308 S CA -0.789 57.382 58.200 -0.049 0.000 1.014 308 S CB 1.295 64.378 63.200 -0.194 0.000 0.991 308 S HN 0.210 nan 8.310 nan 0.000 0.533 309 N N 1.493 120.159 118.700 -0.057 0.000 2.555 309 N HA 0.116 4.857 4.740 0.002 0.000 0.244 309 N C 1.084 176.511 175.510 -0.139 0.000 1.114 309 N CA -0.818 52.204 53.050 -0.046 0.000 0.963 309 N CB -0.440 38.036 38.487 -0.017 0.000 1.276 309 N HN 0.773 nan 8.380 nan 0.000 0.510 310 I N 0.066 120.487 120.570 -0.248 0.000 2.657 310 I HA -0.175 3.996 4.170 0.002 0.000 0.261 310 I C 0.959 176.790 176.117 -0.475 0.000 1.212 310 I CA 1.073 62.160 61.300 -0.355 0.000 1.453 310 I CB -0.317 37.399 38.000 -0.473 0.000 1.092 310 I HN 0.350 nan 8.210 nan 0.000 0.452 311 H N 1.361 120.254 119.070 -0.295 0.000 2.555 311 H HA 0.075 4.630 4.556 -0.001 0.000 0.269 311 H C 1.179 176.196 175.328 -0.519 0.000 0.988 311 H CA 0.798 56.515 56.048 -0.552 0.000 1.178 311 H CB 0.038 29.581 29.762 -0.365 0.000 1.373 311 H HN 0.649 nan 8.280 nan 0.000 0.588 312 Q N 0.164 119.842 119.800 -0.204 0.000 2.219 312 Q HA 0.168 4.509 4.340 0.002 0.000 0.209 312 Q C 0.588 176.540 176.000 -0.080 0.000 0.854 312 Q CA -0.108 55.622 55.803 -0.122 0.000 0.960 312 Q CB 1.060 29.748 28.738 -0.084 0.000 1.116 312 Q HN 0.315 nan 8.270 nan 0.000 0.500 313 R N 0.149 120.603 120.500 -0.077 0.000 2.917 313 R HA 0.331 4.672 4.340 0.002 0.000 0.220 313 R C -0.358 175.917 176.300 -0.041 0.000 1.485 313 R CA -0.931 55.123 56.100 -0.076 0.000 1.037 313 R CB 0.411 30.623 30.300 -0.147 0.000 1.929 313 R HN -0.026 nan 8.270 nan 0.000 0.526 314 E N 1.707 121.755 120.200 -0.254 0.000 2.415 314 E HA -0.016 4.334 4.350 0.002 0.000 0.262 314 E C -1.825 174.366 176.600 -0.681 0.000 1.038 314 E CA -0.861 55.298 56.400 -0.402 0.000 0.921 314 E CB 0.205 29.564 29.700 -0.567 0.000 0.950 314 E HN 0.243 nan 8.360 nan 0.000 0.438 315 P HA -0.210 nan 4.420 nan 0.000 0.216 315 P C 0.846 177.713 177.300 -0.721 0.000 1.150 315 P CA 1.214 63.718 63.100 -0.994 0.000 0.843 315 P CB -0.056 31.386 31.700 -0.429 0.000 0.787 316 F N -0.806 118.937 119.950 -0.344 0.000 2.365 316 F HA 0.019 4.543 4.527 -0.005 0.000 0.300 316 F C 1.745 177.291 175.800 -0.422 0.000 1.090 316 F CA 0.683 58.543 58.000 -0.234 0.000 1.408 316 F CB -1.240 37.673 39.000 -0.145 0.000 1.060 316 F HN -0.241 nan 8.300 nan 0.000 0.534 317 R N -0.052 119.789 120.500 -1.099 0.000 2.307 317 R HA 0.012 4.353 4.340 0.002 0.000 0.199 317 R C 1.515 177.517 176.300 -0.497 0.000 1.000 317 R CA 0.841 56.297 56.100 -1.072 0.000 1.023 317 R CB -0.744 29.085 30.300 -0.785 0.000 0.908 317 R HN 0.575 nan 8.270 nan 0.000 0.473 318 H N -0.797 117.894 119.070 -0.632 0.000 2.495 318 H HA 0.019 4.577 4.556 0.003 0.000 0.287 318 H C 0.133 175.131 175.328 -0.550 0.000 1.033 318 H CA 0.147 55.816 56.048 -0.633 0.000 1.307 318 H CB 0.251 29.625 29.762 -0.647 0.000 1.401 318 H HN 0.188 nan 8.280 nan 0.000 0.555 319 H N 0.057 119.164 119.070 0.062 0.000 2.472 319 H HA 0.355 4.913 4.556 0.004 0.000 0.338 319 H C -0.453 174.949 175.328 0.124 0.000 1.133 319 H CA -0.463 55.618 56.048 0.054 0.000 1.216 319 H CB 2.187 31.932 29.762 -0.029 0.000 1.497 319 H HN 0.001 nan 8.280 nan 0.000 0.500 320 S N 2.176 117.969 115.700 0.156 0.000 2.672 320 S HA 0.212 4.683 4.470 0.002 0.000 0.291 320 S C 0.221 174.864 174.600 0.073 0.000 1.145 320 S CA -0.604 57.665 58.200 0.114 0.000 1.013 320 S CB 0.543 63.817 63.200 0.122 0.000 1.017 320 S HN 0.530 nan 8.310 nan 0.000 0.487 321 Y N 3.156 123.531 120.300 0.126 0.000 2.293 321 Y HA -0.084 4.468 4.550 0.003 0.000 0.291 321 Y C 2.358 178.303 175.900 0.076 0.000 1.137 321 Y CA 1.312 59.467 58.100 0.091 0.000 1.202 321 Y CB -0.018 38.487 38.460 0.075 0.000 0.990 321 Y HN 0.598 nan 8.280 nan 0.000 0.537 322 V N -1.104 118.944 119.914 0.223 0.000 2.490 322 V HA -0.276 3.845 4.120 0.002 0.000 0.250 322 V C 2.051 178.217 176.094 0.120 0.000 1.061 322 V CA 2.030 64.417 62.300 0.144 0.000 1.064 322 V CB -0.680 31.210 31.823 0.112 0.000 0.670 322 V HN 0.338 nan 8.190 nan 0.000 0.461 323 S N -0.302 115.475 115.700 0.128 0.000 2.469 323 S HA -0.242 4.229 4.470 0.002 0.000 0.238 323 S C 1.834 176.489 174.600 0.093 0.000 0.998 323 S CA 1.109 59.374 58.200 0.109 0.000 0.957 323 S CB -0.313 62.960 63.200 0.121 0.000 0.764 323 S HN 0.718 nan 8.310 nan 0.000 0.514 324 Q N 0.074 119.936 119.800 0.104 0.000 2.369 324 Q HA 0.021 4.362 4.340 0.002 0.000 0.206 324 Q C 2.163 178.208 176.000 0.075 0.000 0.963 324 Q CA 0.807 56.664 55.803 0.092 0.000 0.894 324 Q CB 0.012 28.820 28.738 0.117 0.000 0.965 324 Q HN 0.229 nan 8.270 nan 0.000 0.475 325 R N 0.476 121.020 120.500 0.073 0.000 2.350 325 R HA 0.250 4.591 4.340 0.002 0.000 0.199 325 R C -0.151 176.178 176.300 0.048 0.000 0.876 325 R CA 0.631 56.765 56.100 0.057 0.000 1.062 325 R CB -0.138 30.195 30.300 0.055 0.000 1.263 325 R HN 0.056 nan 8.270 nan 0.000 0.641 326 A N 1.695 124.546 122.820 0.051 0.000 2.565 326 A HA 0.016 4.337 4.320 0.002 0.000 0.237 326 A C 0.255 177.861 177.584 0.037 0.000 1.053 326 A CA 0.552 52.613 52.037 0.040 0.000 0.755 326 A CB 0.058 19.083 19.000 0.041 0.000 0.980 326 A HN 0.487 nan 8.150 nan 0.000 0.506 327 D N 1.880 122.297 120.400 0.029 0.000 2.103 327 D HA 0.012 4.653 4.640 0.002 0.000 0.199 327 D C 1.064 177.378 176.300 0.024 0.000 0.978 327 D CA 1.888 55.903 54.000 0.025 0.000 0.829 327 D CB 0.067 40.880 40.800 0.020 0.000 0.981 327 D HN 0.676 nan 8.370 nan 0.000 0.464 328 G N -0.243 108.571 108.800 0.023 0.000 2.498 328 G HA2 0.513 4.474 3.960 0.002 0.000 0.312 328 G HA3 0.513 4.474 3.960 0.002 0.000 0.312 328 G C -1.214 173.705 174.900 0.032 0.000 1.230 328 G CA -0.337 44.778 45.100 0.025 0.000 0.968 328 G HN -0.036 nan 8.290 nan 0.000 0.481 329 V N 0.883 120.824 119.914 0.045 0.000 2.569 329 V HA 0.461 4.582 4.120 0.002 0.000 0.301 329 V C -0.561 175.580 176.094 0.078 0.000 1.044 329 V CA -0.654 61.685 62.300 0.065 0.000 0.874 329 V CB 1.661 33.546 31.823 0.102 0.000 1.002 329 V HN 0.573 nan 8.190 nan 0.000 0.424 330 V N 3.996 123.951 119.914 0.068 0.000 2.448 330 V HA 0.901 5.022 4.120 0.002 0.000 0.295 330 V C 0.213 176.372 176.094 0.108 0.000 1.025 330 V CA -0.291 62.067 62.300 0.097 0.000 0.859 330 V CB 1.689 33.582 31.823 0.118 0.000 0.988 330 V HN 1.017 nan 8.190 nan 0.000 0.431 331 A N 3.181 126.084 122.820 0.139 0.000 2.414 331 A HA 0.793 5.114 4.320 0.002 0.000 0.306 331 A C 0.800 178.449 177.584 0.109 0.000 1.054 331 A CA -0.015 52.112 52.037 0.150 0.000 0.724 331 A CB 1.590 20.691 19.000 0.169 0.000 1.267 331 A HN 2.006 nan 8.150 nan 0.000 0.418 332 G N -0.252 108.597 108.800 0.082 0.000 2.155 332 G HA2 -0.262 3.699 3.960 0.002 0.000 0.257 332 G HA3 -0.262 3.699 3.960 0.002 0.000 0.257 332 G C 0.640 175.574 174.900 0.057 0.000 0.983 332 G CA 0.526 45.655 45.100 0.049 0.000 0.676 332 G HN 1.267 nan 8.290 nan 0.000 0.528 333 C N 1.157 120.500 119.300 0.072 0.000 2.525 333 C HA 0.611 5.072 4.460 0.002 0.000 0.313 333 C C 2.045 177.036 174.990 0.002 0.000 1.311 333 C CA 0.189 59.247 59.018 0.066 0.000 1.725 333 C CB -1.481 26.346 27.740 0.145 0.000 1.926 333 C HN 1.899 nan 8.230 nan 0.000 0.595 334 G N 1.438 110.254 108.800 0.027 0.000 2.601 334 G HA2 -0.258 3.703 3.960 0.002 0.000 0.261 334 G HA3 -0.258 3.703 3.960 0.002 0.000 0.261 334 G C 0.778 175.723 174.900 0.076 0.000 1.289 334 G CA 0.528 45.657 45.100 0.048 0.000 0.920 334 G HN 1.028 nan 8.290 nan 0.000 0.571 335 V N -1.851 118.131 119.914 0.114 0.000 2.913 335 V HA 0.007 4.128 4.120 0.002 0.000 0.260 335 V C 2.418 178.583 176.094 0.119 0.000 1.098 335 V CA 2.833 65.265 62.300 0.219 0.000 1.121 335 V CB -0.460 31.450 31.823 0.145 0.000 0.714 335 V HN 0.856 nan 8.190 nan 0.000 0.487 336 Q N 1.275 121.032 119.800 -0.071 0.000 2.297 336 Q HA -0.102 4.239 4.340 0.002 0.000 0.208 336 Q C 2.136 177.791 176.000 -0.574 0.000 0.981 336 Q CA 1.777 57.387 55.803 -0.320 0.000 0.876 336 Q CB -0.593 27.902 28.738 -0.405 0.000 0.921 336 Q HN 0.748 nan 8.270 nan 0.000 0.446 337 G N -0.559 108.040 108.800 -0.335 0.000 2.432 337 G HA2 -0.264 3.697 3.960 0.002 0.000 0.219 337 G HA3 -0.264 3.697 3.960 0.002 0.000 0.219 337 G C 0.753 175.566 174.900 -0.145 0.000 1.135 337 G CA 0.738 45.685 45.100 -0.255 0.000 0.767 337 G HN 0.427 nan 8.290 nan 0.000 0.550 338 Y N 0.339 120.590 120.300 -0.081 0.000 2.224 338 Y HA -0.102 4.450 4.550 0.002 0.000 0.289 338 Y C 2.993 178.891 175.900 -0.003 0.000 1.146 338 Y CA 0.861 58.958 58.100 -0.005 0.000 1.182 338 Y CB -0.311 38.175 38.460 0.043 0.000 0.983 338 Y HN 0.061 nan 8.280 nan 0.000 0.524 339 V N -0.365 119.596 119.914 0.078 0.000 2.295 339 V HA -0.318 3.803 4.120 0.002 0.000 0.246 339 V C 2.041 178.234 176.094 0.165 0.000 1.049 339 V CA 1.830 64.171 62.300 0.068 0.000 1.024 339 V CB -0.866 30.941 31.823 -0.027 0.000 0.648 339 V HN 0.404 nan 8.190 nan 0.000 0.447 340 F N 0.887 120.880 119.950 0.072 0.000 2.126 340 F HA -0.137 4.390 4.527 0.001 0.000 0.299 340 F C 2.518 178.326 175.800 0.013 0.000 1.096 340 F CA 0.902 58.921 58.000 0.032 0.000 1.255 340 F CB -0.858 38.154 39.000 0.020 0.000 0.997 340 F HN 0.299 nan 8.300 nan 0.000 0.479 341 G N 0.267 109.184 108.800 0.194 0.000 2.446 341 G HA2 -0.225 3.736 3.960 0.002 0.000 0.217 341 G HA3 -0.225 3.736 3.960 0.002 0.000 0.217 341 G C 1.690 176.645 174.900 0.091 0.000 1.168 341 G CA 1.103 46.266 45.100 0.105 0.000 0.771 341 G HN 0.211 nan 8.290 nan 0.000 0.551 342 V N 0.740 120.722 119.914 0.113 0.000 2.287 342 V HA -0.206 3.915 4.120 0.002 0.000 0.248 342 V C 2.700 178.795 176.094 0.001 0.000 1.053 342 V CA 2.345 64.695 62.300 0.084 0.000 1.027 342 V CB -0.548 31.350 31.823 0.125 0.000 0.646 342 V HN 0.484 nan 8.190 nan 0.000 0.447 343 E N -0.433 119.767 120.200 0.000 0.000 2.118 343 E HA -0.274 4.077 4.350 0.002 0.000 0.195 343 E C 2.420 178.950 176.600 -0.116 0.000 0.992 343 E CA 1.251 57.561 56.400 -0.150 0.000 0.804 343 E CB -0.149 29.553 29.700 0.004 0.000 0.741 343 E HN 0.275 nan 8.360 nan 0.000 0.458 344 R N 1.040 121.526 120.500 -0.023 0.000 2.075 344 R HA -0.074 4.267 4.340 0.002 0.000 0.232 344 R C 2.027 178.313 176.300 -0.023 0.000 1.126 344 R CA 1.100 57.188 56.100 -0.021 0.000 0.963 344 R CB -0.441 29.864 30.300 0.009 0.000 0.858 344 R HN 0.134 nan 8.270 nan 0.000 0.435 345 I N 0.668 121.233 120.570 -0.008 0.000 2.226 345 I HA -0.175 3.996 4.170 0.002 0.000 0.245 345 I C 2.187 178.295 176.117 -0.015 0.000 1.100 345 I CA 1.525 62.827 61.300 0.002 0.000 1.374 345 I CB -1.470 36.545 38.000 0.026 0.000 1.057 345 I HN 0.220 nan 8.210 nan 0.000 0.413 346 A N 1.040 123.827 122.820 -0.056 0.000 1.940 346 A HA -0.119 4.202 4.320 0.002 0.000 0.219 346 A C 2.574 180.124 177.584 -0.057 0.000 1.176 346 A CA 1.996 53.990 52.037 -0.071 0.000 0.631 346 A CB -0.675 18.206 19.000 -0.198 0.000 0.814 346 A HN 0.431 nan 8.150 nan 0.000 0.446 347 A N -0.562 122.214 122.820 -0.073 0.000 1.930 347 A HA 0.068 4.389 4.320 0.002 0.000 0.217 347 A C 2.125 179.699 177.584 -0.016 0.000 1.175 347 A CA 1.377 53.391 52.037 -0.040 0.000 0.627 347 A CB -0.433 18.541 19.000 -0.044 0.000 0.815 347 A HN 0.465 nan 8.150 nan 0.000 0.443 348 L N -1.485 119.731 121.223 -0.012 0.000 2.209 348 L HA 0.027 4.368 4.340 0.002 0.000 0.207 348 L C 2.523 179.397 176.870 0.007 0.000 1.094 348 L CA 0.887 55.727 54.840 -0.000 0.000 0.790 348 L CB -0.217 41.844 42.059 0.004 0.000 0.932 348 L HN 0.389 nan 8.230 nan 0.000 0.447 349 A N -0.364 122.461 122.820 0.009 0.000 2.345 349 A HA 0.463 4.783 4.320 0.002 0.000 0.225 349 A C 0.876 178.470 177.584 0.017 0.000 1.243 349 A CA 0.416 52.462 52.037 0.016 0.000 0.875 349 A CB -0.272 18.742 19.000 0.023 0.000 0.929 349 A HN 0.322 nan 8.150 nan 0.000 0.502 350 G N 0.000 108.808 108.800 0.014 0.000 5.446 350 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 350 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 350 G CA 0.000 45.111 45.100 0.018 0.000 0.502 350 G HN 0.000 nan 8.290 nan 0.000 0.925