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 3k2v_1_B DATA FIRST_RESID 203 DATA SEQUENCE ALGRKLLLRV NDIXHTGDEI PHVGLQATLR DALLEITRKN LGXTAICDDD DATA SEQUENCE XNIIGIFTDG DLRRVFDTGV DXRDASIADV XTRGGIRIRP GTLAVDALNL DATA SEQUENCE XQSRHITCVL VADGDHLLGV VHXHDLLR 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 203 A HA 0.000 nan 4.320 nan 0.000 0.244 203 A C 0.000 177.586 177.584 0.003 0.000 1.274 203 A CA 0.000 52.038 52.037 0.003 0.000 0.836 203 A CB 0.000 19.002 19.000 0.003 0.000 0.831 204 L N 1.681 122.906 121.223 0.004 0.000 2.013 204 L HA 0.009 4.349 4.340 -0.000 0.000 0.212 204 L C 2.283 179.155 176.870 0.003 0.000 1.073 204 L CA 3.314 58.157 54.840 0.005 0.000 0.753 204 L CB -0.960 41.102 42.059 0.005 0.000 0.890 204 L HN 0.578 nan 8.230 nan 0.000 0.432 205 G N -1.215 107.586 108.800 0.001 0.000 2.442 205 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.219 205 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.219 205 G C 1.818 176.718 174.900 -0.001 0.000 1.141 205 G CA 0.803 45.903 45.100 -0.000 0.000 0.763 205 G HN 0.388 nan 8.290 nan 0.000 0.554 206 R N -0.194 120.306 120.500 -0.000 0.000 2.062 206 R HA 0.021 4.361 4.340 -0.000 0.000 0.229 206 R C 2.549 178.848 176.300 -0.002 0.000 1.128 206 R CA 1.368 57.467 56.100 -0.001 0.000 0.960 206 R CB -0.172 30.128 30.300 -0.001 0.000 0.855 206 R HN 0.212 nan 8.270 nan 0.000 0.432 207 K N 1.019 121.419 120.400 -0.000 0.000 2.097 207 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 207 K C 1.844 178.443 176.600 -0.001 0.000 1.049 207 K CA 1.168 57.455 56.287 0.000 0.000 0.933 207 K CB -0.209 32.294 32.500 0.004 0.000 0.717 207 K HN 0.091 nan 8.250 nan 0.000 0.442 208 L N 0.158 121.380 121.223 -0.001 0.000 2.275 208 L HA -0.090 4.250 4.340 -0.000 0.000 0.215 208 L C 1.656 178.522 176.870 -0.006 0.000 1.119 208 L CA 0.721 55.559 54.840 -0.003 0.000 0.790 208 L CB -0.183 41.874 42.059 -0.003 0.000 0.919 208 L HN 0.164 nan 8.230 nan 0.000 0.443 209 L N -0.443 120.777 121.223 -0.005 0.000 2.592 209 L HA 0.102 4.442 4.340 -0.000 0.000 0.227 209 L C 0.648 177.513 176.870 -0.008 0.000 1.127 209 L CA -0.246 54.590 54.840 -0.007 0.000 0.884 209 L CB -0.010 42.046 42.059 -0.005 0.000 1.065 209 L HN 0.162 nan 8.230 nan 0.000 0.457 210 L N 0.481 121.699 121.223 -0.008 0.000 2.439 210 L HA 0.163 4.503 4.340 -0.000 0.000 0.269 210 L C 0.649 177.511 176.870 -0.013 0.000 1.179 210 L CA -0.226 54.608 54.840 -0.011 0.000 0.828 210 L CB 0.416 42.468 42.059 -0.012 0.000 1.106 210 L HN 0.153 nan 8.230 nan 0.000 0.467 211 R N 0.721 121.212 120.500 -0.014 0.000 2.490 211 R HA 0.059 4.399 4.340 -0.000 0.000 0.280 211 R C 1.184 177.471 176.300 -0.021 0.000 1.077 211 R CA -0.320 55.770 56.100 -0.016 0.000 1.065 211 R CB 1.010 31.301 30.300 -0.015 0.000 1.003 211 R HN 0.633 nan 8.270 nan 0.000 0.470 212 V N 0.325 120.225 119.914 -0.022 0.000 2.594 212 V HA -0.241 3.879 4.120 -0.000 0.000 0.253 212 V C 1.747 177.821 176.094 -0.034 0.000 1.069 212 V CA 1.992 64.275 62.300 -0.027 0.000 1.082 212 V CB -0.676 31.133 31.823 -0.024 0.000 0.680 212 V HN 0.743 nan 8.190 nan 0.000 0.469 213 N N 1.826 120.509 118.700 -0.029 0.000 2.132 213 N HA -0.229 4.511 4.740 -0.000 0.000 0.191 213 N C 1.295 176.785 175.510 -0.033 0.000 1.015 213 N CA 2.221 55.254 53.050 -0.029 0.000 0.864 213 N CB -0.463 38.010 38.487 -0.023 0.000 1.006 213 N HN 0.640 nan 8.380 nan 0.000 0.430 214 D N -0.505 119.877 120.400 -0.031 0.000 2.355 214 D HA 0.095 4.735 4.640 -0.000 0.000 0.218 214 D C 0.838 177.111 176.300 -0.046 0.000 1.004 214 D CA 0.260 54.241 54.000 -0.032 0.000 0.880 214 D CB 0.164 40.950 40.800 -0.023 0.000 0.911 214 D HN 0.539 nan 8.370 nan 0.000 0.528 218 T N -1.253 113.380 114.554 0.132 0.000 2.831 218 T HA 0.702 5.052 4.350 -0.000 0.000 0.287 218 T C 0.870 175.623 174.700 0.089 0.000 1.070 218 T CA 0.068 62.217 62.100 0.082 0.000 1.010 218 T CB 2.520 71.412 68.868 0.039 0.000 1.264 218 T HN 0.996 nan 8.240 nan 0.000 0.532 219 G N 1.229 110.074 108.800 0.076 0.000 2.611 219 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.301 219 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.301 219 G C 0.432 175.394 174.900 0.104 0.000 1.233 219 G CA 0.792 45.941 45.100 0.082 0.000 0.993 219 G HN 0.830 nan 8.290 nan 0.000 0.553 220 D N 1.177 121.624 120.400 0.079 0.000 2.309 220 D HA 0.080 4.720 4.640 -0.000 0.000 0.212 220 D C 2.298 178.625 176.300 0.045 0.000 0.968 220 D CA 1.428 55.465 54.000 0.060 0.000 0.882 220 D CB -0.172 40.649 40.800 0.036 0.000 0.918 220 D HN 0.539 nan 8.370 nan 0.000 0.503 221 E N -0.090 120.147 120.200 0.061 0.000 2.427 221 E HA 0.088 4.438 4.350 -0.000 0.000 0.196 221 E C 0.528 177.155 176.600 0.045 0.000 1.028 221 E CA 0.022 56.446 56.400 0.039 0.000 0.864 221 E CB 0.147 29.898 29.700 0.085 0.000 0.813 221 E HN 0.353 nan 8.360 nan 0.000 0.514 222 I N 3.414 124.047 120.570 0.105 0.000 2.471 222 I HA 0.101 4.271 4.170 -0.000 0.000 0.286 222 I C -2.094 174.104 176.117 0.135 0.000 1.079 222 I CA -2.018 59.370 61.300 0.146 0.000 1.398 222 I CB 0.723 38.845 38.000 0.204 0.000 1.403 222 I HN -0.176 nan 8.210 nan 0.000 0.530 223 P HA 0.225 nan 4.420 nan 0.000 0.287 223 P C -1.386 175.989 177.300 0.126 0.000 1.307 223 P CA -0.027 63.100 63.100 0.045 0.000 0.777 223 P CB 0.329 32.053 31.700 0.040 0.000 0.883 224 H N 1.048 120.138 119.070 0.034 0.000 3.046 224 H HA 0.715 5.271 4.556 -0.000 0.000 0.363 224 H C -0.883 174.461 175.328 0.028 0.000 1.203 224 H CA -1.208 54.861 56.048 0.036 0.000 1.169 224 H CB 1.295 31.080 29.762 0.038 0.000 1.851 224 H HN 0.246 nan 8.280 nan 0.000 0.546 225 V N -0.181 119.804 119.914 0.117 0.000 3.141 225 V HA 0.976 5.096 4.120 -0.000 0.000 0.312 225 V C 0.434 176.593 176.094 0.108 0.000 1.157 225 V CA -0.483 61.857 62.300 0.066 0.000 1.041 225 V CB 1.613 33.444 31.823 0.013 0.000 1.071 225 V HN 1.202 nan 8.190 nan 0.000 0.441 226 G N -0.425 108.417 108.800 0.071 0.000 2.528 226 G HA2 0.463 4.423 3.960 -0.000 0.000 0.289 226 G HA3 0.463 4.423 3.960 -0.000 0.000 0.289 226 G C 0.239 175.158 174.900 0.032 0.000 1.192 226 G CA -0.240 44.895 45.100 0.059 0.000 0.921 226 G HN 1.093 nan 8.290 nan 0.000 0.512 227 L N -0.502 120.736 121.223 0.026 0.000 2.191 227 L HA -0.044 4.296 4.340 -0.000 0.000 0.212 227 L C 2.319 179.190 176.870 0.003 0.000 1.103 227 L CA 1.683 56.532 54.840 0.015 0.000 0.769 227 L CB -0.178 41.889 42.059 0.014 0.000 0.908 227 L HN 0.418 nan 8.230 nan 0.000 0.438 228 Q N 0.091 119.892 119.800 0.003 0.000 2.365 228 Q HA 0.328 4.668 4.340 -0.000 0.000 0.203 228 Q C 0.736 176.728 176.000 -0.013 0.000 0.929 228 Q CA 0.551 56.351 55.803 -0.005 0.000 0.948 228 Q CB -0.584 28.153 28.738 -0.002 0.000 1.043 228 Q HN 0.517 nan 8.270 nan 0.000 0.505 229 A N 1.654 124.465 122.820 -0.015 0.000 2.425 229 A HA 0.309 4.629 4.320 -0.000 0.000 0.242 229 A C 0.715 178.272 177.584 -0.045 0.000 1.077 229 A CA -0.027 51.994 52.037 -0.026 0.000 0.781 229 A CB 0.129 19.115 19.000 -0.025 0.000 1.020 229 A HN 0.312 nan 8.150 nan 0.000 0.494 230 T N 0.017 114.544 114.554 -0.046 0.000 2.849 230 T HA 0.314 4.664 4.350 -0.000 0.000 0.284 230 T C 1.136 175.780 174.700 -0.093 0.000 1.004 230 T CA -0.052 62.013 62.100 -0.059 0.000 1.021 230 T CB 0.553 69.397 68.868 -0.041 0.000 1.013 230 T HN 0.785 nan 8.240 nan 0.000 0.527 231 L N 1.036 122.188 121.223 -0.119 0.000 2.042 231 L HA -0.014 4.326 4.340 -0.000 0.000 0.210 231 L C 2.839 179.647 176.870 -0.104 0.000 1.076 231 L CA 1.660 56.394 54.840 -0.178 0.000 0.749 231 L CB -0.830 41.126 42.059 -0.172 0.000 0.893 231 L HN 0.711 nan 8.230 nan 0.000 0.432 232 R N -0.347 120.121 120.500 -0.054 0.000 2.091 232 R HA -0.168 4.171 4.340 -0.000 0.000 0.238 232 R C 1.953 178.237 176.300 -0.026 0.000 1.136 232 R CA 1.593 57.679 56.100 -0.024 0.000 0.959 232 R CB -0.672 29.621 30.300 -0.011 0.000 0.856 232 R HN 0.489 nan 8.270 nan 0.000 0.437 233 D N 0.583 120.962 120.400 -0.035 0.000 2.104 233 D HA -0.159 4.481 4.640 -0.000 0.000 0.194 233 D C 1.822 178.103 176.300 -0.032 0.000 0.994 233 D CA 1.603 55.585 54.000 -0.031 0.000 0.830 233 D CB -0.288 40.492 40.800 -0.032 0.000 0.959 233 D HN 0.250 nan 8.370 nan 0.000 0.452 234 A N 0.743 123.532 122.820 -0.051 0.000 1.902 234 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 234 A C 2.438 180.029 177.584 0.012 0.000 1.181 234 A CA 0.981 52.995 52.037 -0.039 0.000 0.623 234 A CB -0.774 18.153 19.000 -0.121 0.000 0.818 234 A HN 0.211 nan 8.150 nan 0.000 0.443 235 L N -0.676 120.555 121.223 0.013 0.000 2.141 235 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 235 L C 2.454 179.343 176.870 0.032 0.000 1.094 235 L CA 0.689 55.563 54.840 0.057 0.000 0.763 235 L CB -0.497 41.600 42.059 0.063 0.000 0.908 235 L HN 0.357 nan 8.230 nan 0.000 0.437 236 L N -0.331 120.897 121.223 0.009 0.000 2.093 236 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 236 L C 2.597 179.462 176.870 -0.007 0.000 1.085 236 L CA 0.977 55.816 54.840 -0.001 0.000 0.755 236 L CB -0.388 41.666 42.059 -0.008 0.000 0.904 236 L HN 0.258 nan 8.230 nan 0.000 0.435 237 E N 1.062 121.255 120.200 -0.011 0.000 2.072 237 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 237 E C 2.085 178.683 176.600 -0.004 0.000 0.985 237 E CA 1.274 57.660 56.400 -0.024 0.000 0.801 237 E CB -0.157 29.520 29.700 -0.038 0.000 0.750 237 E HN 0.389 nan 8.360 nan 0.000 0.452 238 I N 0.178 120.764 120.570 0.027 0.000 2.163 238 I HA -0.301 3.869 4.170 -0.000 0.000 0.243 238 I C 2.208 178.334 176.117 0.016 0.000 1.085 238 I CA 1.687 63.011 61.300 0.041 0.000 1.347 238 I CB -0.500 37.550 38.000 0.083 0.000 1.044 238 I HN 0.178 nan 8.210 nan 0.000 0.408 239 T N 0.243 114.805 114.554 0.012 0.000 2.746 239 T HA -0.231 4.119 4.350 -0.000 0.000 0.267 239 T C 1.997 176.687 174.700 -0.017 0.000 1.039 239 T CA 1.475 63.574 62.100 -0.002 0.000 1.142 239 T CB -0.321 68.547 68.868 0.000 0.000 0.866 239 T HN 0.341 nan 8.240 nan 0.000 0.444 240 R N 0.937 121.425 120.500 -0.020 0.000 2.081 240 R HA -0.063 4.277 4.340 -0.000 0.000 0.235 240 R C 1.651 177.927 176.300 -0.040 0.000 1.131 240 R CA 1.160 57.242 56.100 -0.030 0.000 0.960 240 R CB 0.049 30.330 30.300 -0.032 0.000 0.856 240 R HN 0.127 nan 8.270 nan 0.000 0.436 241 K N 0.252 120.626 120.400 -0.043 0.000 2.393 241 K HA 0.017 4.337 4.320 -0.000 0.000 0.193 241 K C 0.345 176.894 176.600 -0.086 0.000 1.026 241 K CA 0.221 56.470 56.287 -0.063 0.000 1.064 241 K CB -0.151 32.317 32.500 -0.052 0.000 0.833 241 K HN 0.213 nan 8.250 nan 0.000 0.521 242 N N 0.338 119.001 118.700 -0.062 0.000 2.776 242 N HA -0.171 4.569 4.740 -0.000 0.000 0.250 242 N C -0.214 175.241 175.510 -0.091 0.000 1.112 242 N CA 0.450 53.456 53.050 -0.074 0.000 0.733 242 N CB -1.407 37.023 38.487 -0.093 0.000 1.097 242 N HN 0.226 nan 8.380 nan 0.000 0.558 243 L N -1.414 119.783 121.223 -0.043 0.000 2.858 243 L HA 0.434 4.774 4.340 -0.000 0.000 0.251 243 L C 1.367 178.311 176.870 0.122 0.000 1.149 243 L CA 0.199 55.050 54.840 0.019 0.000 0.955 243 L CB 0.211 42.297 42.059 0.044 0.000 1.289 243 L HN 0.382 nan 8.230 nan 0.000 0.542 247 A N 2.766 125.665 122.820 0.132 0.000 2.304 247 A HA 0.797 5.116 4.320 -0.000 0.000 0.271 247 A C -0.553 177.110 177.584 0.133 0.000 1.091 247 A CA -0.401 51.712 52.037 0.127 0.000 0.812 247 A CB 0.113 19.184 19.000 0.117 0.000 1.056 247 A HN 0.674 nan 8.150 nan 0.000 0.489 248 I N 0.601 121.235 120.570 0.107 0.000 2.389 248 I HA 0.392 4.562 4.170 -0.000 0.000 0.288 248 I C -0.422 175.739 176.117 0.074 0.000 0.999 248 I CA 0.192 61.546 61.300 0.089 0.000 1.129 248 I CB 1.257 39.297 38.000 0.066 0.000 1.288 248 I HN 0.539 nan 8.210 nan 0.000 0.444 249 C N 4.006 123.352 119.300 0.076 0.000 2.707 249 C HA 0.641 5.101 4.460 -0.000 0.000 0.313 249 C C -0.073 174.938 174.990 0.036 0.000 1.209 249 C CA -0.605 58.438 59.018 0.042 0.000 1.635 249 C CB 1.702 29.440 27.740 -0.004 0.000 2.206 249 C HN 0.876 nan 8.230 nan 0.000 0.485 250 D N 0.443 120.855 120.400 0.019 0.000 2.447 250 D HA 0.121 4.761 4.640 -0.000 0.000 0.265 250 D C 0.474 176.778 176.300 0.006 0.000 1.250 250 D CA -0.232 53.776 54.000 0.014 0.000 1.046 250 D CB 0.325 41.129 40.800 0.007 0.000 1.095 250 D HN 0.441 nan 8.370 nan 0.000 0.555 251 D N -0.982 119.421 120.400 0.004 0.000 2.350 251 D HA -0.018 4.622 4.640 -0.000 0.000 0.216 251 D C -0.098 176.192 176.300 -0.018 0.000 0.968 251 D CA 0.721 54.721 54.000 0.001 0.000 0.894 251 D CB -0.027 40.774 40.800 0.002 0.000 0.909 251 D HN 0.347 nan 8.370 nan 0.000 0.520 255 I N 2.593 123.186 120.570 0.039 0.000 2.517 255 I HA 0.139 4.309 4.170 -0.000 0.000 0.285 255 I C 1.584 177.722 176.117 0.034 0.000 1.106 255 I CA 0.105 61.427 61.300 0.036 0.000 1.402 255 I CB 0.483 38.504 38.000 0.035 0.000 1.399 255 I HN 0.561 nan 8.210 nan 0.000 0.535 256 I N 4.508 125.100 120.570 0.037 0.000 2.729 256 I HA 0.258 4.428 4.170 -0.000 0.000 0.256 256 I C 1.264 177.406 176.117 0.043 0.000 1.115 256 I CA 0.336 61.657 61.300 0.036 0.000 1.446 256 I CB -0.047 37.973 38.000 0.033 0.000 1.176 256 I HN 0.721 nan 8.210 nan 0.000 0.446 257 G N 0.421 109.254 108.800 0.055 0.000 2.619 257 G HA2 0.617 4.577 3.960 -0.000 0.000 0.305 257 G HA3 0.617 4.577 3.960 -0.000 0.000 0.305 257 G C -1.903 173.049 174.900 0.086 0.000 1.330 257 G CA -0.350 44.790 45.100 0.068 0.000 0.789 257 G HN -0.007 nan 8.290 nan 0.000 0.487 258 I N -1.120 119.514 120.570 0.108 0.000 2.802 258 I HA 0.826 4.996 4.170 -0.000 0.000 0.298 258 I C -2.109 174.132 176.117 0.207 0.000 1.176 258 I CA -1.254 60.121 61.300 0.125 0.000 1.025 258 I CB 2.396 40.440 38.000 0.073 0.000 1.243 258 I HN 0.496 nan 8.210 nan 0.000 0.424 259 F N 5.411 125.380 119.950 0.031 0.000 2.557 259 F HA 0.626 5.153 4.527 0.000 0.000 0.316 259 F C -0.408 175.410 175.800 0.029 0.000 1.141 259 F CA -0.093 57.925 58.000 0.029 0.000 0.922 259 F CB 1.903 40.921 39.000 0.030 0.000 1.194 259 F HN 0.557 nan 8.300 nan 0.000 0.443 260 T N 0.740 115.012 114.554 -0.470 0.000 2.940 260 T HA 0.324 4.674 4.350 -0.000 0.000 0.288 260 T C 0.499 174.967 174.700 -0.386 0.000 1.045 260 T CA -0.690 61.240 62.100 -0.282 0.000 1.018 260 T CB 1.563 70.316 68.868 -0.192 0.000 1.151 260 T HN 0.448 nan 8.240 nan 0.000 0.529 261 D N 1.097 121.403 120.400 -0.156 0.000 2.149 261 D HA -0.026 4.614 4.640 -0.000 0.000 0.198 261 D C 2.282 178.491 176.300 -0.152 0.000 0.990 261 D CA 1.856 55.790 54.000 -0.108 0.000 0.839 261 D CB -0.879 39.898 40.800 -0.038 0.000 0.948 261 D HN 0.824 nan 8.370 nan 0.000 0.460 262 G N 0.987 109.694 108.800 -0.155 0.000 2.442 262 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.219 262 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.219 262 G C 1.311 176.100 174.900 -0.186 0.000 1.141 262 G CA 0.862 45.881 45.100 -0.136 0.000 0.763 262 G HN 0.163 nan 8.290 nan 0.000 0.554 263 D N 0.101 120.283 120.400 -0.364 0.000 2.144 263 D HA -0.093 4.547 4.640 -0.000 0.000 0.199 263 D C 2.391 178.514 176.300 -0.295 0.000 0.984 263 D CA 0.560 54.285 54.000 -0.458 0.000 0.834 263 D CB -0.264 39.952 40.800 -0.973 0.000 0.955 263 D HN 0.265 nan 8.370 nan 0.000 0.465 264 L N 1.329 122.374 121.223 -0.297 0.000 2.017 264 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 264 L C 2.369 179.316 176.870 0.128 0.000 1.073 264 L CA 1.646 56.573 54.840 0.145 0.000 0.745 264 L CB -0.434 41.738 42.059 0.188 0.000 0.894 264 L HN -0.126 nan 8.230 nan 0.000 0.432 265 R N -0.672 119.841 120.500 0.022 0.000 2.091 265 R HA -0.187 4.153 4.340 -0.000 0.000 0.238 265 R C 2.424 178.784 176.300 0.099 0.000 1.136 265 R CA 1.751 57.877 56.100 0.042 0.000 0.959 265 R CB -0.267 30.024 30.300 -0.014 0.000 0.856 265 R HN 0.348 nan 8.270 nan 0.000 0.437 266 R N 0.233 120.766 120.500 0.055 0.000 2.073 266 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 266 R C 2.441 178.804 176.300 0.105 0.000 1.134 266 R CA 1.783 57.920 56.100 0.061 0.000 0.952 266 R CB -0.408 29.905 30.300 0.022 0.000 0.850 266 R HN 0.334 nan 8.270 nan 0.000 0.433 267 V N -1.750 118.251 119.914 0.146 0.000 2.358 267 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 267 V C 1.952 178.142 176.094 0.161 0.000 1.047 267 V CA 1.467 63.861 62.300 0.157 0.000 1.035 267 V CB -0.903 31.044 31.823 0.207 0.000 0.658 267 V HN 0.132 nan 8.190 nan 0.000 0.452 268 F N 2.419 122.408 119.950 0.065 0.000 2.161 268 F HA -0.127 4.400 4.527 -0.000 0.000 0.300 268 F C 1.952 177.770 175.800 0.031 0.000 1.089 268 F CA 2.256 60.284 58.000 0.047 0.000 1.282 268 F CB -0.345 38.682 39.000 0.046 0.000 1.010 268 F HN 0.309 nan 8.300 nan 0.000 0.485 269 D N -0.798 119.751 120.400 0.248 0.000 2.363 269 D HA -0.081 4.559 4.640 -0.000 0.000 0.226 269 D C 2.045 178.374 176.300 0.049 0.000 1.020 269 D CA 1.150 55.241 54.000 0.151 0.000 0.892 269 D CB -0.208 40.675 40.800 0.137 0.000 0.900 269 D HN 0.391 nan 8.370 nan 0.000 0.531 270 T N -4.121 110.445 114.554 0.019 0.000 3.035 270 T HA 0.107 4.457 4.350 -0.000 0.000 0.268 270 T C 1.877 176.548 174.700 -0.048 0.000 1.109 270 T CA 0.875 62.970 62.100 -0.008 0.000 1.119 270 T CB -0.093 68.773 68.868 -0.003 0.000 0.900 270 T HN 0.163 nan 8.240 nan 0.000 0.503 271 G N 0.507 109.241 108.800 -0.109 0.000 2.176 271 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.253 271 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.253 271 G C 0.105 174.910 174.900 -0.159 0.000 0.979 271 G CA 0.001 45.011 45.100 -0.151 0.000 0.641 271 G HN 0.743 nan 8.290 nan 0.000 0.530 272 V N 1.678 121.512 119.914 -0.134 0.000 2.614 272 V HA 0.411 4.531 4.120 -0.000 0.000 0.291 272 V C 1.107 177.109 176.094 -0.153 0.000 1.049 272 V CA -0.106 62.129 62.300 -0.108 0.000 1.038 272 V CB 1.510 33.295 31.823 -0.063 0.000 0.980 272 V HN 0.425 nan 8.190 nan 0.000 0.481 276 D N 1.415 121.810 120.400 -0.008 0.000 2.388 276 D HA 0.256 4.896 4.640 -0.000 0.000 0.221 276 D C 0.108 176.394 176.300 -0.023 0.000 1.133 276 D CA 0.167 54.158 54.000 -0.014 0.000 0.831 276 D CB 0.798 41.591 40.800 -0.013 0.000 0.962 276 D HN 0.255 nan 8.370 nan 0.000 0.502 277 A N 0.853 123.656 122.820 -0.028 0.000 2.406 277 A HA 0.410 4.730 4.320 -0.000 0.000 0.243 277 A C 0.796 178.345 177.584 -0.058 0.000 1.082 277 A CA -0.300 51.713 52.037 -0.040 0.000 0.786 277 A CB 0.387 19.362 19.000 -0.042 0.000 1.029 277 A HN 0.160 nan 8.150 nan 0.000 0.495 278 S N 0.759 116.424 115.700 -0.058 0.000 2.578 278 S HA 0.388 4.858 4.470 -0.000 0.000 0.283 278 S C 0.821 175.358 174.600 -0.104 0.000 1.195 278 S CA -0.423 57.737 58.200 -0.067 0.000 1.050 278 S CB 0.957 64.132 63.200 -0.042 0.000 1.012 278 S HN 0.738 nan 8.310 nan 0.000 0.511 279 I N 2.737 123.231 120.570 -0.126 0.000 2.361 279 I HA -0.049 4.121 4.170 -0.000 0.000 0.251 279 I C 2.441 178.498 176.117 -0.100 0.000 1.133 279 I CA 1.668 62.860 61.300 -0.181 0.000 1.413 279 I CB -1.077 36.823 38.000 -0.167 0.000 1.073 279 I HN 0.925 nan 8.210 nan 0.000 0.424 280 A N -0.342 122.447 122.820 -0.052 0.000 1.978 280 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 280 A C 1.921 179.500 177.584 -0.008 0.000 1.170 280 A CA 2.112 54.138 52.037 -0.018 0.000 0.636 280 A CB -0.724 18.270 19.000 -0.010 0.000 0.810 280 A HN 0.485 nan 8.150 nan 0.000 0.448 281 D N -0.964 119.423 120.400 -0.020 0.000 2.347 281 D HA 0.097 4.737 4.640 -0.000 0.000 0.213 281 D C 1.006 177.315 176.300 0.015 0.000 0.985 281 D CA 1.138 55.136 54.000 -0.004 0.000 0.879 281 D CB 0.155 40.948 40.800 -0.011 0.000 0.919 281 D HN 0.450 nan 8.370 nan 0.000 0.526 285 R N 1.528 122.063 120.500 0.058 0.000 2.543 285 R HA 0.537 4.877 4.340 -0.000 0.000 0.277 285 R C 1.469 177.792 176.300 0.037 0.000 1.074 285 R CA 1.318 57.446 56.100 0.046 0.000 1.076 285 R CB 0.481 30.803 30.300 0.037 0.000 0.993 285 R HN 1.013 nan 8.270 nan 0.000 0.459 286 G N 1.265 110.086 108.800 0.034 0.000 3.675 286 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.275 286 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.275 286 G C 0.323 175.239 174.900 0.026 0.000 1.648 286 G CA -0.149 44.967 45.100 0.026 0.000 1.093 286 G HN 1.328 nan 8.290 nan 0.000 0.617 287 G N -0.985 107.827 108.800 0.021 0.000 2.662 287 G HA2 0.368 4.328 3.960 -0.000 0.000 0.686 287 G HA3 0.368 4.328 3.960 -0.000 0.000 0.686 287 G C -0.605 174.299 174.900 0.007 0.000 1.271 287 G CA 0.216 45.326 45.100 0.016 0.000 0.816 287 G HN 2.031 nan 8.290 nan 0.000 0.608 288 I N 0.360 120.930 120.570 -0.000 0.000 2.385 288 I HA 0.864 5.034 4.170 -0.000 0.000 0.294 288 I C 0.367 176.479 176.117 -0.008 0.000 0.988 288 I CA -0.831 60.464 61.300 -0.008 0.000 1.265 288 I CB 1.243 39.231 38.000 -0.019 0.000 1.388 288 I HN 0.730 nan 8.210 nan 0.000 0.480 289 R N 6.860 127.355 120.500 -0.009 0.000 2.867 289 R HA 0.763 5.103 4.340 -0.000 0.000 0.268 289 R C -1.032 175.260 176.300 -0.014 0.000 1.014 289 R CA -0.762 55.333 56.100 -0.009 0.000 0.946 289 R CB 1.661 31.959 30.300 -0.004 0.000 1.208 289 R HN 0.663 nan 8.270 nan 0.000 0.477 290 I N -2.711 117.849 120.570 -0.016 0.000 2.892 290 I HA 0.629 4.798 4.170 -0.000 0.000 0.306 290 I C -0.558 175.548 176.117 -0.018 0.000 1.078 290 I CA -1.375 59.915 61.300 -0.018 0.000 1.032 290 I CB 2.271 40.259 38.000 -0.020 0.000 1.229 290 I HN 0.295 nan 8.210 nan 0.000 0.435 291 R N 2.766 123.256 120.500 -0.017 0.000 2.582 291 R HA 0.302 4.642 4.340 -0.000 0.000 0.271 291 R C -1.638 174.650 176.300 -0.021 0.000 1.078 291 R CA -1.354 54.736 56.100 -0.018 0.000 1.127 291 R CB 0.513 30.805 30.300 -0.013 0.000 1.038 291 R HN 0.514 nan 8.270 nan 0.000 0.500 292 P HA -0.106 nan 4.420 nan 0.000 0.225 292 P C 0.829 178.117 177.300 -0.020 0.000 1.148 292 P CA 1.148 64.233 63.100 -0.026 0.000 0.779 292 P CB 0.163 31.845 31.700 -0.030 0.000 0.780 293 G N -0.742 108.048 108.800 -0.016 0.000 2.985 293 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.209 293 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.209 293 G C 0.363 175.255 174.900 -0.014 0.000 1.165 293 G CA 0.071 45.163 45.100 -0.014 0.000 0.776 293 G HN 0.181 nan 8.290 nan 0.000 0.541 294 T N 2.076 116.621 114.554 -0.016 0.000 2.902 294 T HA 0.231 4.581 4.350 -0.000 0.000 0.301 294 T C 0.646 175.336 174.700 -0.016 0.000 1.012 294 T CA -0.046 62.045 62.100 -0.016 0.000 1.151 294 T CB 1.058 69.915 68.868 -0.018 0.000 0.946 294 T HN 0.000 nan 8.240 nan 0.000 0.542 295 L N 2.513 123.727 121.223 -0.015 0.000 2.439 295 L HA 0.224 4.564 4.340 -0.000 0.000 0.269 295 L C 1.929 178.789 176.870 -0.016 0.000 1.179 295 L CA -0.688 54.143 54.840 -0.014 0.000 0.828 295 L CB 0.149 42.201 42.059 -0.012 0.000 1.106 295 L HN 0.808 nan 8.230 nan 0.000 0.467 296 A N 2.958 125.769 122.820 -0.014 0.000 1.917 296 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 296 A C 2.144 179.719 177.584 -0.015 0.000 1.182 296 A CA 2.058 54.087 52.037 -0.014 0.000 0.633 296 A CB -0.614 18.380 19.000 -0.010 0.000 0.819 296 A HN 0.653 nan 8.150 nan 0.000 0.448 297 V N 0.405 120.311 119.914 -0.013 0.000 2.407 297 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 297 V C 1.883 177.966 176.094 -0.018 0.000 1.055 297 V CA 2.799 65.090 62.300 -0.014 0.000 1.049 297 V CB -0.637 31.179 31.823 -0.011 0.000 0.662 297 V HN 0.586 nan 8.190 nan 0.000 0.455 298 D N 0.213 120.602 120.400 -0.019 0.000 2.149 298 D HA -0.029 4.610 4.640 -0.000 0.000 0.201 298 D C 2.220 178.503 176.300 -0.028 0.000 0.972 298 D CA 1.430 55.416 54.000 -0.022 0.000 0.835 298 D CB -0.279 40.509 40.800 -0.020 0.000 0.966 298 D HN 0.548 nan 8.370 nan 0.000 0.476 299 A N 0.957 123.761 122.820 -0.027 0.000 1.908 299 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 299 A C 2.169 179.729 177.584 -0.040 0.000 1.181 299 A CA 0.962 52.980 52.037 -0.032 0.000 0.627 299 A CB -0.684 18.299 19.000 -0.028 0.000 0.818 299 A HN 0.180 nan 8.150 nan 0.000 0.445 300 L N 0.370 121.572 121.223 -0.035 0.000 2.017 300 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 300 L C 1.984 178.828 176.870 -0.044 0.000 1.073 300 L CA 1.986 56.803 54.840 -0.039 0.000 0.745 300 L CB -0.758 41.285 42.059 -0.027 0.000 0.894 300 L HN 0.343 nan 8.230 nan 0.000 0.432 301 N N -0.465 118.212 118.700 -0.039 0.000 2.120 301 N HA -0.119 4.621 4.740 -0.000 0.000 0.188 301 N C 0.952 176.427 175.510 -0.059 0.000 1.024 301 N CA 0.614 53.639 53.050 -0.043 0.000 0.852 301 N CB -0.548 37.918 38.487 -0.034 0.000 1.003 301 N HN 0.187 nan 8.380 nan 0.000 0.424 305 S N 0.368 115.951 115.700 -0.196 0.000 2.399 305 S HA -0.046 4.424 4.470 -0.000 0.000 0.231 305 S C 1.527 175.867 174.600 -0.434 0.000 1.022 305 S CA 0.997 59.037 58.200 -0.267 0.000 0.983 305 S CB -0.158 62.952 63.200 -0.150 0.000 0.803 305 S HN 0.355 nan 8.310 nan 0.000 0.480 306 R N 0.209 120.518 120.500 -0.318 0.000 2.334 306 R HA 0.138 4.478 4.340 -0.000 0.000 0.216 306 R C -0.305 175.870 176.300 -0.208 0.000 0.905 306 R CA 0.264 56.213 56.100 -0.252 0.000 1.064 306 R CB -0.445 29.784 30.300 -0.118 0.000 1.046 306 R HN 0.594 nan 8.270 nan 0.000 0.508 307 H N 0.306 119.352 119.070 -0.040 0.000 2.756 307 H HA -0.148 4.407 4.556 -0.000 0.000 0.315 307 H C 0.235 175.528 175.328 -0.057 0.000 1.210 307 H CA 1.227 57.248 56.048 -0.045 0.000 1.150 307 H CB -2.434 27.307 29.762 -0.036 0.000 1.463 307 H HN 0.398 nan 8.280 nan 0.000 0.427 308 I N -3.373 117.193 120.570 -0.008 0.000 3.002 308 I HA 0.623 4.793 4.170 -0.000 0.000 0.310 308 I C 1.135 177.188 176.117 -0.107 0.000 1.087 308 I CA -0.433 60.837 61.300 -0.050 0.000 1.017 308 I CB 2.548 40.513 38.000 -0.058 0.000 1.226 308 I HN 0.006 nan 8.210 nan 0.000 0.443 309 T N -1.206 113.246 114.554 -0.170 0.000 3.091 309 T HA 0.339 4.689 4.350 -0.000 0.000 0.277 309 T C -0.079 174.295 174.700 -0.544 0.000 0.996 309 T CA -0.314 61.586 62.100 -0.332 0.000 0.897 309 T CB -0.606 68.056 68.868 -0.345 0.000 1.109 309 T HN 0.735 nan 8.240 nan 0.000 0.534 310 C N 0.772 119.893 119.300 -0.298 0.000 3.090 310 C HA 0.820 5.280 4.460 -0.000 0.000 0.347 310 C C -1.417 173.524 174.990 -0.081 0.000 1.147 310 C CA -0.434 58.463 59.018 -0.203 0.000 1.305 310 C CB 1.128 28.814 27.740 -0.089 0.000 1.692 310 C HN 0.419 nan 8.230 nan 0.000 0.506 311 V N 6.288 126.181 119.914 -0.035 0.000 2.971 311 V HA 0.609 4.729 4.120 -0.000 0.000 0.309 311 V C -0.827 175.273 176.094 0.010 0.000 1.130 311 V CA -0.577 61.712 62.300 -0.018 0.000 0.964 311 V CB 2.249 34.053 31.823 -0.033 0.000 1.029 311 V HN 0.905 nan 8.190 nan 0.000 0.427 312 L N 5.392 126.621 121.223 0.010 0.000 2.371 312 L HA 0.556 4.896 4.340 -0.000 0.000 0.272 312 L C -0.542 176.328 176.870 -0.000 0.000 1.124 312 L CA -0.561 54.288 54.840 0.015 0.000 0.816 312 L CB 1.449 43.518 42.059 0.016 0.000 1.129 312 L HN 0.389 nan 8.230 nan 0.000 0.448 313 V N 2.150 122.060 119.914 -0.007 0.000 2.384 313 V HA 0.794 4.914 4.120 -0.000 0.000 0.287 313 V C 0.108 176.172 176.094 -0.049 0.000 1.020 313 V CA -0.369 61.916 62.300 -0.025 0.000 0.850 313 V CB 1.209 33.017 31.823 -0.026 0.000 0.987 313 V HN 0.909 nan 8.190 nan 0.000 0.436 314 A N 3.361 126.153 122.820 -0.046 0.000 2.556 314 A HA 0.772 5.091 4.320 -0.000 0.000 0.294 314 A C -1.411 176.148 177.584 -0.040 0.000 1.091 314 A CA -0.591 51.411 52.037 -0.058 0.000 0.704 314 A CB 1.946 20.932 19.000 -0.023 0.000 1.300 314 A HN 0.748 nan 8.150 nan 0.000 0.406 315 D N 0.486 120.866 120.400 -0.032 0.000 2.460 315 D HA 0.504 5.144 4.640 -0.000 0.000 0.232 315 D C 1.053 177.383 176.300 0.050 0.000 1.079 315 D CA 1.280 55.289 54.000 0.015 0.000 0.864 315 D CB 0.415 41.238 40.800 0.037 0.000 1.048 315 D HN 1.498 nan 8.370 nan 0.000 0.523 316 G N 4.569 113.388 108.800 0.031 0.000 2.596 316 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.304 316 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.304 316 G C 0.736 175.660 174.900 0.039 0.000 1.189 316 G CA 0.439 45.560 45.100 0.034 0.000 0.986 316 G HN 0.541 nan 8.290 nan 0.000 0.548 317 D N 0.968 121.399 120.400 0.053 0.000 2.350 317 D HA 0.093 4.733 4.640 -0.000 0.000 0.213 317 D C 1.030 177.389 176.300 0.098 0.000 1.031 317 D CA 0.412 54.445 54.000 0.055 0.000 0.861 317 D CB -0.166 40.658 40.800 0.040 0.000 0.926 317 D HN 0.580 nan 8.370 nan 0.000 0.520 318 H N 1.298 120.362 119.070 -0.011 0.000 2.878 318 H HA 0.123 4.679 4.556 -0.000 0.000 0.290 318 H C -0.252 175.066 175.328 -0.018 0.000 1.065 318 H CA -0.901 55.136 56.048 -0.018 0.000 1.477 318 H CB 0.540 30.292 29.762 -0.016 0.000 1.484 318 H HN -0.093 nan 8.280 nan 0.000 0.504 319 L N 6.749 127.966 121.223 -0.011 0.000 2.369 319 L HA 0.035 4.375 4.340 -0.000 0.000 0.279 319 L C -0.097 176.590 176.870 -0.305 0.000 1.108 319 L CA 0.365 55.133 54.840 -0.120 0.000 0.852 319 L CB 0.335 42.368 42.059 -0.043 0.000 1.169 319 L HN 0.771 nan 8.230 nan 0.000 0.452 320 L N 4.778 125.838 121.223 -0.271 0.000 2.470 320 L HA 0.516 4.856 4.340 -0.000 0.000 0.219 320 L C 1.021 177.832 176.870 -0.098 0.000 1.071 320 L CA 0.395 55.088 54.840 -0.245 0.000 0.850 320 L CB -0.101 41.829 42.059 -0.216 0.000 1.040 320 L HN 0.826 nan 8.230 nan 0.000 0.475 321 G N -0.834 107.935 108.800 -0.050 0.000 2.340 321 G HA2 0.464 4.424 3.960 -0.000 0.000 0.299 321 G HA3 0.464 4.424 3.960 -0.000 0.000 0.299 321 G C -2.043 172.882 174.900 0.042 0.000 1.291 321 G CA -0.411 44.697 45.100 0.012 0.000 0.841 321 G HN -0.315 nan 8.290 nan 0.000 0.500 322 V N -0.556 119.413 119.914 0.092 0.000 2.808 322 V HA 0.716 4.836 4.120 -0.000 0.000 0.308 322 V C -0.905 175.285 176.094 0.160 0.000 1.099 322 V CA -0.749 61.623 62.300 0.121 0.000 0.920 322 V CB 1.754 33.667 31.823 0.151 0.000 1.014 322 V HN 1.138 nan 8.190 nan 0.000 0.425 323 V N 4.475 124.458 119.914 0.115 0.000 2.531 323 V HA 0.580 4.700 4.120 -0.000 0.000 0.301 323 V C -0.453 175.718 176.094 0.128 0.000 1.034 323 V CA -0.199 62.168 62.300 0.111 0.000 0.865 323 V CB 1.490 33.329 31.823 0.026 0.000 0.995 323 V HN 0.994 nan 8.190 nan 0.000 0.424 327 D N 1.635 122.198 120.400 0.271 0.000 2.178 327 D HA -0.017 4.623 4.640 -0.000 0.000 0.202 327 D C 2.081 178.426 176.300 0.075 0.000 0.974 327 D CA 0.669 54.753 54.000 0.140 0.000 0.841 327 D CB 0.349 41.207 40.800 0.095 0.000 0.953 327 D HN 0.312 nan 8.370 nan 0.000 0.478 328 L N -0.039 121.228 121.223 0.073 0.000 2.313 328 L HA 0.019 4.359 4.340 -0.000 0.000 0.214 328 L C 1.853 178.746 176.870 0.039 0.000 1.119 328 L CA 0.424 55.285 54.840 0.035 0.000 0.809 328 L CB 0.029 42.097 42.059 0.015 0.000 0.933 328 L HN -0.054 nan 8.230 nan 0.000 0.449 329 L N -0.834 120.429 121.223 0.066 0.000 2.818 329 L HA 0.160 4.499 4.340 -0.000 0.000 0.243 329 L C 0.828 177.734 176.870 0.060 0.000 1.185 329 L CA -0.312 54.565 54.840 0.061 0.000 0.988 329 L CB 0.079 42.184 42.059 0.076 0.000 1.292 329 L HN 0.092 nan 8.230 nan 0.000 0.519 330 R N 0.000 120.532 120.500 0.054 0.000 2.786 330 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 330 R CA 0.000 56.121 56.100 0.035 0.000 0.921 330 R CB 0.000 30.318 30.300 0.030 0.000 0.687 330 R HN 0.000 nan 8.270 nan 0.000 0.535