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 2ogb_1_A DATA FIRST_RESID 195 DATA SEQUENCE EYNEILEWVN SLQPARVTRW GGXISTPDAV LQAVIKRSLV ESGCPASIVN DATA SEQUENCE ELIENAHERS WPQGLATLET RQXNRRYYEN YVAKRIPGKQ AVVVXACENQ DATA SEQUENCE HXGDDXVQEP GLVXIFAHGV EEI 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 195 E HA 0.000 nan 4.350 nan 0.000 0.291 195 E C 0.000 176.672 176.600 0.120 0.000 1.382 195 E CA 0.000 56.452 56.400 0.086 0.000 0.976 195 E CB 0.000 29.747 29.700 0.078 0.000 0.812 196 Y N 2.271 122.593 120.300 0.036 0.000 2.128 196 Y HA -0.124 4.423 4.550 -0.005 0.000 0.284 196 Y C 1.543 177.476 175.900 0.054 0.000 1.154 196 Y CA 2.772 60.899 58.100 0.045 0.000 1.149 196 Y CB -0.251 38.231 38.460 0.036 0.000 0.976 196 Y HN 0.083 nan 8.280 nan 0.000 0.505 197 N N -0.123 118.632 118.700 0.092 0.000 2.188 197 N HA -0.139 4.598 4.740 -0.005 0.000 0.184 197 N C 1.654 177.153 175.510 -0.018 0.000 1.018 197 N CA 1.243 54.291 53.050 -0.003 0.000 0.858 197 N CB -0.121 38.420 38.487 0.091 0.000 0.989 197 N HN 0.485 nan 8.380 nan 0.000 0.426 198 E N 0.792 121.005 120.200 0.022 0.000 2.021 198 E HA -0.207 4.140 4.350 -0.005 0.000 0.200 198 E C 1.900 178.540 176.600 0.067 0.000 1.015 198 E CA 1.167 57.590 56.400 0.038 0.000 0.824 198 E CB -0.173 29.542 29.700 0.025 0.000 0.762 198 E HN 0.379 nan 8.360 nan 0.000 0.454 199 I N 0.704 121.300 120.570 0.044 0.000 2.163 199 I HA -0.268 3.899 4.170 -0.005 0.000 0.243 199 I C 2.605 178.754 176.117 0.054 0.000 1.085 199 I CA 0.583 61.950 61.300 0.111 0.000 1.347 199 I CB -0.288 37.751 38.000 0.064 0.000 1.044 199 I HN 0.143 nan 8.210 nan 0.000 0.408 200 L N 1.137 122.263 121.223 -0.163 0.000 2.012 200 L HA -0.237 4.100 4.340 -0.005 0.000 0.210 200 L C 2.407 179.224 176.870 -0.087 0.000 1.073 200 L CA 1.967 56.673 54.840 -0.223 0.000 0.748 200 L CB -0.658 41.140 42.059 -0.435 0.000 0.891 200 L HN 0.217 nan 8.230 nan 0.000 0.431 201 E N -1.698 118.484 120.200 -0.029 0.000 2.106 201 E HA -0.266 4.081 4.350 -0.005 0.000 0.192 201 E C 1.837 178.467 176.600 0.050 0.000 0.984 201 E CA 1.347 57.753 56.400 0.010 0.000 0.806 201 E CB -0.463 29.257 29.700 0.034 0.000 0.750 201 E HN 0.696 nan 8.360 nan 0.000 0.458 202 W N 1.560 122.829 121.300 -0.051 0.000 2.355 202 W HA -0.203 4.454 4.660 -0.004 0.000 0.309 202 W C 1.970 178.469 176.519 -0.033 0.000 1.206 202 W CA 1.176 58.500 57.345 -0.035 0.000 1.284 202 W CB -0.561 28.880 29.460 -0.032 0.000 1.145 202 W HN -0.211 nan 8.180 nan 0.000 0.502 203 V N 1.984 121.713 119.914 -0.309 0.000 2.287 203 V HA -0.385 3.732 4.120 -0.005 0.000 0.248 203 V C 2.243 178.119 176.094 -0.362 0.000 1.053 203 V CA 2.412 64.407 62.300 -0.508 0.000 1.027 203 V CB -1.190 30.500 31.823 -0.223 0.000 0.646 203 V HN 0.233 nan 8.190 nan 0.000 0.447 204 N N 0.725 119.301 118.700 -0.206 0.000 2.289 204 N HA -0.116 4.621 4.740 -0.005 0.000 0.184 204 N C 2.022 177.444 175.510 -0.147 0.000 1.016 204 N CA 1.652 54.616 53.050 -0.144 0.000 0.872 204 N CB -0.342 38.094 38.487 -0.085 0.000 0.973 204 N HN 0.683 nan 8.380 nan 0.000 0.433 205 S N -0.184 115.412 115.700 -0.174 0.000 2.522 205 S HA 0.067 4.534 4.470 -0.005 0.000 0.227 205 S C 0.883 175.380 174.600 -0.173 0.000 0.986 205 S CA -0.057 58.063 58.200 -0.133 0.000 0.929 205 S CB -0.237 62.919 63.200 -0.075 0.000 0.769 205 S HN 0.121 nan 8.310 nan 0.000 0.529 206 L N 1.888 122.939 121.223 -0.287 0.000 2.395 206 L HA 0.319 4.656 4.340 -0.005 0.000 0.269 206 L C 0.434 177.201 176.870 -0.171 0.000 1.133 206 L CA -0.575 54.104 54.840 -0.268 0.000 0.812 206 L CB 0.621 42.424 42.059 -0.426 0.000 1.125 206 L HN 0.242 nan 8.230 nan 0.000 0.452 207 Q N 3.419 123.146 119.800 -0.122 0.000 2.293 207 Q HA 0.242 4.579 4.340 -0.005 0.000 0.251 207 Q C -2.205 173.744 176.000 -0.085 0.000 0.930 207 Q CA -1.840 53.910 55.803 -0.088 0.000 0.893 207 Q CB 0.637 29.337 28.738 -0.064 0.000 1.215 207 Q HN 0.324 nan 8.270 nan 0.000 0.425 208 P HA 0.057 nan 4.420 nan 0.000 0.271 208 P C -1.396 175.871 177.300 -0.054 0.000 1.226 208 P CA 0.088 63.156 63.100 -0.054 0.000 0.765 208 P CB 0.750 32.428 31.700 -0.037 0.000 0.835 209 A N 4.168 126.953 122.820 -0.058 0.000 2.312 209 A HA 0.609 4.927 4.320 -0.005 0.000 0.326 209 A C 0.056 177.589 177.584 -0.084 0.000 1.172 209 A CA -0.765 51.222 52.037 -0.084 0.000 0.821 209 A CB 0.621 19.555 19.000 -0.108 0.000 1.166 209 A HN 0.465 nan 8.150 nan 0.000 0.493 210 R N 2.169 122.599 120.500 -0.117 0.000 2.275 210 R HA 0.488 4.825 4.340 -0.005 0.000 0.326 210 R C -1.519 174.628 176.300 -0.255 0.000 0.973 210 R CA -0.199 55.832 56.100 -0.115 0.000 0.854 210 R CB 0.821 31.077 30.300 -0.073 0.000 1.156 210 R HN 0.439 nan 8.270 nan 0.000 0.487 211 V N 5.086 124.769 119.914 -0.385 0.000 2.405 211 V HA 0.097 4.214 4.120 -0.005 0.000 0.264 211 V C 1.305 177.034 176.094 -0.608 0.000 1.048 211 V CA 0.345 62.147 62.300 -0.830 0.000 0.966 211 V CB 0.911 31.742 31.823 -1.654 0.000 1.015 211 V HN 1.024 nan 8.190 nan 0.000 0.477 212 T N 2.003 116.285 114.554 -0.453 0.000 3.057 212 T HA 0.145 4.492 4.350 -0.005 0.000 0.254 212 T C 0.792 175.381 174.700 -0.184 0.000 1.094 212 T CA 0.016 61.985 62.100 -0.218 0.000 1.088 212 T CB 0.226 69.022 68.868 -0.120 0.000 0.934 212 T HN 0.404 nan 8.240 nan 0.000 0.497 213 R N 0.249 120.548 120.500 -0.336 0.000 2.513 213 R HA 0.274 4.611 4.340 -0.005 0.000 0.283 213 R C -0.678 175.543 176.300 -0.133 0.000 1.535 213 R CA -0.770 55.240 56.100 -0.148 0.000 1.315 213 R CB -0.339 29.902 30.300 -0.098 0.000 1.163 213 R HN 0.383 nan 8.270 nan 0.000 0.573 214 W N 0.811 122.190 121.300 0.131 0.000 2.421 214 W HA -0.037 4.620 4.660 -0.005 0.000 0.270 214 W C 1.963 178.653 176.519 0.285 0.000 1.233 214 W CA 1.405 58.938 57.345 0.313 0.000 1.226 214 W CB 0.144 29.800 29.460 0.327 0.000 1.121 214 W HN 0.648 nan 8.180 nan 0.000 0.579 215 G N 0.058 109.065 108.800 0.344 0.000 2.534 215 G HA2 0.099 4.056 3.960 -0.005 0.000 0.217 215 G HA3 0.099 4.056 3.960 -0.005 0.000 0.217 215 G C 0.974 175.973 174.900 0.165 0.000 1.128 215 G CA 0.474 45.718 45.100 0.239 0.000 0.784 215 G HN 0.270 nan 8.290 nan 0.000 0.542 219 S N 1.180 116.801 115.700 -0.132 0.000 2.453 219 S HA -0.041 4.426 4.470 -0.005 0.000 0.231 219 S C 0.969 175.127 174.600 -0.737 0.000 1.005 219 S CA 1.159 59.165 58.200 -0.323 0.000 0.949 219 S CB -0.320 62.814 63.200 -0.111 0.000 0.774 219 S HN 0.701 nan 8.310 nan 0.000 0.510 220 T N 0.708 114.960 114.554 -0.504 0.000 3.410 220 T HA 0.463 4.811 4.350 -0.005 0.000 0.328 220 T C -2.945 171.654 174.700 -0.167 0.000 1.567 220 T CA -1.732 60.030 62.100 -0.562 0.000 1.626 220 T CB 1.004 69.714 68.868 -0.264 0.000 0.939 220 T HN 0.136 nan 8.240 nan 0.000 0.656 221 P HA 0.245 nan 4.420 nan 0.000 0.271 221 P C -0.302 177.024 177.300 0.045 0.000 1.216 221 P CA -0.104 62.985 63.100 -0.018 0.000 0.771 221 P CB 0.909 32.596 31.700 -0.022 0.000 0.864 222 D N 1.760 122.171 120.400 0.018 0.000 2.414 222 D HA 0.148 4.785 4.640 -0.005 0.000 0.251 222 D C 1.442 177.744 176.300 0.003 0.000 1.252 222 D CA -0.498 53.510 54.000 0.013 0.000 0.999 222 D CB -0.174 40.629 40.800 0.005 0.000 1.093 222 D HN 0.293 nan 8.370 nan 0.000 0.515 223 A N -0.178 122.637 122.820 -0.009 0.000 1.940 223 A HA -0.133 4.184 4.320 -0.005 0.000 0.219 223 A C 2.262 179.840 177.584 -0.009 0.000 1.176 223 A CA 1.850 53.877 52.037 -0.017 0.000 0.631 223 A CB -1.008 17.979 19.000 -0.022 0.000 0.814 223 A HN 0.394 nan 8.150 nan 0.000 0.446 224 V N -0.499 119.413 119.914 -0.004 0.000 2.307 224 V HA -0.199 3.918 4.120 -0.005 0.000 0.245 224 V C 2.447 178.543 176.094 0.003 0.000 1.045 224 V CA 1.825 64.124 62.300 -0.001 0.000 1.024 224 V CB -0.743 31.081 31.823 0.001 0.000 0.651 224 V HN 0.571 nan 8.190 nan 0.000 0.449 225 L N 0.066 121.293 121.223 0.006 0.000 2.079 225 L HA -0.208 4.129 4.340 -0.005 0.000 0.210 225 L C 2.433 179.311 176.870 0.012 0.000 1.081 225 L CA 1.899 56.745 54.840 0.010 0.000 0.752 225 L CB -0.833 41.232 42.059 0.009 0.000 0.896 225 L HN 0.380 nan 8.230 nan 0.000 0.433 226 Q N -0.979 118.826 119.800 0.008 0.000 2.084 226 Q HA -0.164 4.173 4.340 -0.005 0.000 0.202 226 Q C 2.261 178.265 176.000 0.005 0.000 0.978 226 Q CA 1.663 57.470 55.803 0.007 0.000 0.844 226 Q CB -0.358 28.377 28.738 -0.005 0.000 0.898 226 Q HN 0.670 nan 8.270 nan 0.000 0.426 227 A N 0.348 123.169 122.820 0.000 0.000 1.902 227 A HA -0.136 4.181 4.320 -0.005 0.000 0.217 227 A C 2.338 179.926 177.584 0.006 0.000 1.181 227 A CA 1.264 53.301 52.037 -0.001 0.000 0.623 227 A CB -0.696 18.302 19.000 -0.004 0.000 0.818 227 A HN 0.210 nan 8.150 nan 0.000 0.443 228 V N 0.602 120.522 119.914 0.010 0.000 2.295 228 V HA -0.253 3.864 4.120 -0.005 0.000 0.246 228 V C 2.429 178.538 176.094 0.024 0.000 1.049 228 V CA 1.847 64.156 62.300 0.016 0.000 1.024 228 V CB -0.625 31.208 31.823 0.018 0.000 0.648 228 V HN 0.522 nan 8.190 nan 0.000 0.447 229 I N 0.119 120.706 120.570 0.029 0.000 2.315 229 I HA -0.210 3.957 4.170 -0.005 0.000 0.248 229 I C 2.410 178.552 176.117 0.040 0.000 1.117 229 I CA 1.683 63.009 61.300 0.043 0.000 1.404 229 I CB -1.209 36.821 38.000 0.051 0.000 1.071 229 I HN 0.402 nan 8.210 nan 0.000 0.419 230 K N 1.222 121.637 120.400 0.024 0.000 2.057 230 K HA -0.218 4.099 4.320 -0.005 0.000 0.207 230 K C 2.365 178.969 176.600 0.006 0.000 1.049 230 K CA 1.362 57.655 56.287 0.010 0.000 0.931 230 K CB -0.064 32.434 32.500 -0.004 0.000 0.714 230 K HN 0.094 nan 8.250 nan 0.000 0.440 231 R N 0.239 120.745 120.500 0.009 0.000 2.091 231 R HA -0.104 4.233 4.340 -0.005 0.000 0.238 231 R C 2.093 178.405 176.300 0.021 0.000 1.136 231 R CA 2.010 58.115 56.100 0.008 0.000 0.959 231 R CB -0.193 30.112 30.300 0.009 0.000 0.856 231 R HN 0.131 nan 8.270 nan 0.000 0.437 232 S N 0.825 116.546 115.700 0.035 0.000 2.368 232 S HA -0.086 4.381 4.470 -0.005 0.000 0.225 232 S C 1.860 176.509 174.600 0.080 0.000 1.030 232 S CA 1.159 59.392 58.200 0.055 0.000 0.999 232 S CB -0.162 63.075 63.200 0.061 0.000 0.844 232 S HN 0.278 nan 8.310 nan 0.000 0.459 233 L N 0.963 122.233 121.223 0.078 0.000 2.017 233 L HA -0.099 4.238 4.340 -0.005 0.000 0.208 233 L C 2.385 179.259 176.870 0.006 0.000 1.073 233 L CA 0.970 55.867 54.840 0.096 0.000 0.745 233 L CB -0.817 41.269 42.059 0.045 0.000 0.894 233 L HN 0.191 nan 8.230 nan 0.000 0.432 234 V N 0.024 119.919 119.914 -0.031 0.000 2.282 234 V HA -0.312 3.805 4.120 -0.005 0.000 0.249 234 V C 2.345 178.426 176.094 -0.022 0.000 1.057 234 V CA 1.992 64.257 62.300 -0.059 0.000 1.032 234 V CB -0.525 31.272 31.823 -0.043 0.000 0.645 234 V HN 0.482 nan 8.190 nan 0.000 0.447 235 E N 0.378 120.588 120.200 0.017 0.000 2.274 235 E HA -0.132 4.215 4.350 -0.005 0.000 0.194 235 E C 2.157 178.798 176.600 0.069 0.000 0.996 235 E CA 1.268 57.688 56.400 0.033 0.000 0.840 235 E CB -0.167 29.553 29.700 0.034 0.000 0.772 235 E HN 0.750 nan 8.360 nan 0.000 0.491 236 S N -0.600 115.174 115.700 0.123 0.000 2.603 236 S HA 0.120 4.587 4.470 -0.005 0.000 0.220 236 S C 1.490 176.264 174.600 0.290 0.000 0.967 236 S CA 0.370 58.706 58.200 0.227 0.000 0.920 236 S CB 0.340 63.748 63.200 0.348 0.000 0.773 236 S HN 0.328 nan 8.310 nan 0.000 0.529 237 G N 0.239 109.100 108.800 0.101 0.000 2.132 237 G HA2 -0.270 3.687 3.960 -0.005 0.000 0.228 237 G HA3 -0.270 3.687 3.960 -0.005 0.000 0.228 237 G C 0.220 174.901 174.900 -0.365 0.000 1.000 237 G CA -0.281 44.820 45.100 0.001 0.000 0.693 237 G HN 0.850 nan 8.290 nan 0.000 0.515 238 C N 1.644 120.511 119.300 -0.721 0.000 2.596 238 C HA 0.469 4.926 4.460 -0.005 0.000 0.414 238 C C -0.898 173.609 174.990 -0.804 0.000 1.396 238 C CA -1.005 57.085 59.018 -1.546 0.000 1.698 238 C CB -0.177 26.857 27.740 -1.176 0.000 2.572 238 C HN 0.444 nan 8.230 nan 0.000 0.604 239 P HA 0.158 nan 4.420 nan 0.000 0.268 239 P C 0.216 177.353 177.300 -0.272 0.000 1.204 239 P CA 0.434 63.328 63.100 -0.342 0.000 0.768 239 P CB 0.625 32.191 31.700 -0.223 0.000 0.842 240 A N 3.240 125.955 122.820 -0.174 0.000 2.024 240 A HA -0.187 4.130 4.320 -0.005 0.000 0.220 240 A C 2.068 179.593 177.584 -0.099 0.000 1.164 240 A CA 2.100 54.061 52.037 -0.126 0.000 0.643 240 A CB -1.476 17.472 19.000 -0.086 0.000 0.806 240 A HN 0.596 nan 8.150 nan 0.000 0.451 241 S N -0.134 115.514 115.700 -0.086 0.000 2.474 241 S HA -0.046 4.421 4.470 -0.005 0.000 0.235 241 S C 1.437 176.007 174.600 -0.051 0.000 0.997 241 S CA 1.234 59.403 58.200 -0.053 0.000 0.949 241 S CB -0.611 62.571 63.200 -0.030 0.000 0.766 241 S HN 1.040 nan 8.310 nan 0.000 0.517 242 I N -3.701 116.817 120.570 -0.086 0.000 4.655 242 I HA 0.419 4.587 4.170 -0.005 0.000 0.333 242 I C 1.672 177.736 176.117 -0.089 0.000 1.312 242 I CA -0.231 61.030 61.300 -0.065 0.000 1.270 242 I CB 0.199 38.176 38.000 -0.039 0.000 1.318 242 I HN 0.080 nan 8.210 nan 0.000 0.456 243 V N 3.087 122.911 119.914 -0.149 0.000 2.324 243 V HA -0.322 3.795 4.120 -0.005 0.000 0.250 243 V C 2.033 178.088 176.094 -0.066 0.000 1.060 243 V CA 3.050 65.264 62.300 -0.143 0.000 1.042 243 V CB -0.792 30.926 31.823 -0.175 0.000 0.650 243 V HN 0.627 nan 8.190 nan 0.000 0.450 244 N N -0.692 117.976 118.700 -0.053 0.000 2.244 244 N HA -0.148 4.589 4.740 -0.005 0.000 0.183 244 N C 1.693 177.196 175.510 -0.012 0.000 1.016 244 N CA 1.407 54.439 53.050 -0.030 0.000 0.866 244 N CB -0.081 38.388 38.487 -0.030 0.000 0.980 244 N HN 0.638 nan 8.380 nan 0.000 0.430 245 E N 0.813 121.010 120.200 -0.005 0.000 2.107 245 E HA -0.088 4.259 4.350 -0.005 0.000 0.191 245 E C 1.872 178.495 176.600 0.038 0.000 0.982 245 E CA 0.626 57.035 56.400 0.016 0.000 0.809 245 E CB -0.023 29.689 29.700 0.020 0.000 0.756 245 E HN 0.357 nan 8.360 nan 0.000 0.459 246 L N 0.905 122.152 121.223 0.041 0.000 2.046 246 L HA -0.195 4.142 4.340 -0.005 0.000 0.208 246 L C 2.408 179.325 176.870 0.078 0.000 1.077 246 L CA 0.652 55.537 54.840 0.075 0.000 0.747 246 L CB -0.415 41.695 42.059 0.085 0.000 0.896 246 L HN 0.199 nan 8.230 nan 0.000 0.432 247 I N 0.101 120.698 120.570 0.045 0.000 2.252 247 I HA -0.224 3.943 4.170 -0.005 0.000 0.245 247 I C 2.454 178.587 176.117 0.026 0.000 1.102 247 I CA 1.465 62.787 61.300 0.036 0.000 1.385 247 I CB -1.004 37.002 38.000 0.011 0.000 1.064 247 I HN 0.364 nan 8.210 nan 0.000 0.414 248 E N 0.886 121.096 120.200 0.016 0.000 2.160 248 E HA -0.187 4.160 4.350 -0.005 0.000 0.195 248 E C 0.769 177.381 176.600 0.019 0.000 0.991 248 E CA 0.851 57.249 56.400 -0.003 0.000 0.810 248 E CB -0.148 29.551 29.700 -0.002 0.000 0.742 248 E HN 0.470 nan 8.360 nan 0.000 0.466 249 N N -0.044 118.704 118.700 0.081 0.000 2.466 249 N HA 0.118 4.856 4.740 -0.005 0.000 0.251 249 N C -0.097 175.589 175.510 0.294 0.000 1.164 249 N CA 0.129 53.287 53.050 0.180 0.000 0.888 249 N CB 1.134 39.748 38.487 0.211 0.000 1.177 249 N HN 0.062 nan 8.380 nan 0.000 0.498 250 A N -0.544 122.357 122.820 0.136 0.000 2.470 250 A HA 0.065 4.382 4.320 -0.005 0.000 0.251 250 A C 0.231 177.725 177.584 -0.149 0.000 1.245 250 A CA 0.058 52.203 52.037 0.181 0.000 0.932 250 A CB 0.319 19.385 19.000 0.111 0.000 1.037 250 A HN 0.275 nan 8.150 nan 0.000 0.522 251 H N -0.205 118.487 119.070 -0.630 0.000 2.768 251 H HA 0.322 4.876 4.556 -0.003 0.000 0.371 251 H C 0.308 174.833 175.328 -1.339 0.000 1.151 251 H CA -0.247 55.256 56.048 -0.909 0.000 1.165 251 H CB 1.491 30.989 29.762 -0.439 0.000 1.722 251 H HN 0.267 nan 8.280 nan 0.000 0.543 252 E N 2.697 122.090 120.200 -1.345 0.000 2.068 252 E HA -0.309 4.038 4.350 -0.005 0.000 0.207 252 E C 1.961 178.482 176.600 -0.132 0.000 1.032 252 E CA 2.182 58.188 56.400 -0.656 0.000 0.839 252 E CB 0.001 29.479 29.700 -0.370 0.000 0.758 252 E HN 0.633 nan 8.360 nan 0.000 0.457 253 R N 0.249 120.811 120.500 0.105 0.000 2.294 253 R HA -0.135 4.202 4.340 -0.005 0.000 0.250 253 R C 2.010 178.314 176.300 0.007 0.000 1.181 253 R CA 1.775 57.899 56.100 0.040 0.000 1.016 253 R CB -0.314 29.957 30.300 -0.048 0.000 0.869 253 R HN -0.039 nan 8.270 nan 0.000 0.476 254 S N -1.113 114.575 115.700 -0.020 0.000 2.578 254 S HA 0.161 4.628 4.470 -0.005 0.000 0.228 254 S C -0.428 174.281 174.600 0.183 0.000 1.022 254 S CA -0.898 57.326 58.200 0.039 0.000 0.967 254 S CB 0.191 63.394 63.200 0.004 0.000 0.914 254 S HN 0.338 nan 8.310 nan 0.000 0.515 255 W N 4.170 125.500 121.300 0.049 0.000 2.150 255 W HA 0.353 5.011 4.660 -0.003 0.000 0.341 255 W C -2.340 174.202 176.519 0.038 0.000 1.276 255 W CA -2.745 54.620 57.345 0.033 0.000 1.238 255 W CB -0.437 29.035 29.460 0.020 0.000 1.128 255 W HN 0.115 nan 8.180 nan 0.000 0.581 256 P HA 0.005 nan 4.420 nan 0.000 0.272 256 P C 0.257 177.644 177.300 0.145 0.000 1.223 256 P CA 0.283 63.473 63.100 0.149 0.000 0.784 256 P CB 0.861 32.617 31.700 0.093 0.000 0.923 257 Q N 1.712 121.576 119.800 0.107 0.000 2.290 257 Q HA -0.174 4.163 4.340 -0.005 0.000 0.211 257 Q C 2.151 178.209 176.000 0.096 0.000 0.991 257 Q CA 2.062 57.922 55.803 0.095 0.000 0.893 257 Q CB -0.872 27.903 28.738 0.062 0.000 0.913 257 Q HN 0.733 nan 8.270 nan 0.000 0.428 258 G N -0.105 108.746 108.800 0.085 0.000 2.559 258 G HA2 -0.064 3.893 3.960 -0.005 0.000 0.216 258 G HA3 -0.064 3.893 3.960 -0.005 0.000 0.216 258 G C 1.085 176.083 174.900 0.162 0.000 1.126 258 G CA 0.338 45.495 45.100 0.094 0.000 0.778 258 G HN 0.234 nan 8.290 nan 0.000 0.543 259 L N -0.685 120.628 121.223 0.150 0.000 3.086 259 L HA 0.337 4.674 4.340 -0.005 0.000 0.274 259 L C 2.646 179.703 176.870 0.313 0.000 1.184 259 L CA 0.328 55.259 54.840 0.151 0.000 1.002 259 L CB 0.396 42.355 42.059 -0.167 0.000 1.383 259 L HN 0.156 nan 8.230 nan 0.000 0.582 260 A N 0.508 123.484 122.820 0.260 0.000 1.859 260 A HA -0.148 4.169 4.320 -0.005 0.000 0.217 260 A C 1.386 179.089 177.584 0.198 0.000 1.198 260 A CA 2.351 54.532 52.037 0.239 0.000 0.629 260 A CB -0.740 18.354 19.000 0.156 0.000 0.830 260 A HN 0.416 nan 8.150 nan 0.000 0.446 261 T N -4.455 110.194 114.554 0.159 0.000 2.950 261 T HA 0.499 4.847 4.350 -0.005 0.000 0.288 261 T C 0.802 175.583 174.700 0.136 0.000 1.035 261 T CA -0.137 62.037 62.100 0.124 0.000 1.028 261 T CB 1.260 70.181 68.868 0.088 0.000 1.109 261 T HN 0.329 nan 8.240 nan 0.000 0.514 262 L N 0.706 121.994 121.223 0.108 0.000 2.056 262 L HA 0.086 4.423 4.340 -0.005 0.000 0.207 262 L C 2.425 179.355 176.870 0.101 0.000 1.078 262 L CA 1.771 56.677 54.840 0.109 0.000 0.749 262 L CB -1.093 41.015 42.059 0.081 0.000 0.901 262 L HN 0.866 nan 8.230 nan 0.000 0.433 263 E N -1.086 119.161 120.200 0.078 0.000 2.106 263 E HA -0.178 4.170 4.350 -0.005 0.000 0.192 263 E C 1.921 178.560 176.600 0.065 0.000 0.984 263 E CA 1.677 58.114 56.400 0.062 0.000 0.806 263 E CB -0.212 29.517 29.700 0.048 0.000 0.750 263 E HN 0.540 nan 8.360 nan 0.000 0.458 264 T N 0.857 115.460 114.554 0.081 0.000 2.737 264 T HA -0.107 4.240 4.350 -0.005 0.000 0.265 264 T C 1.804 176.567 174.700 0.104 0.000 1.038 264 T CA 0.885 63.035 62.100 0.084 0.000 1.144 264 T CB -0.116 68.812 68.868 0.100 0.000 0.866 264 T HN 0.109 nan 8.240 nan 0.000 0.434 265 R N 0.927 121.528 120.500 0.169 0.000 2.105 265 R HA -0.004 4.333 4.340 -0.005 0.000 0.239 265 R C 1.445 177.837 176.300 0.153 0.000 1.135 265 R CA 0.877 57.138 56.100 0.269 0.000 0.967 265 R CB -0.205 30.276 30.300 0.300 0.000 0.861 265 R HN 0.572 nan 8.270 nan 0.000 0.442 269 R N 1.963 122.015 120.500 -0.747 0.000 2.103 269 R HA -0.127 4.210 4.340 -0.005 0.000 0.242 269 R C 2.074 177.939 176.300 -0.725 0.000 1.142 269 R CA 2.180 57.840 56.100 -0.733 0.000 0.960 269 R CB 0.078 30.228 30.300 -0.249 0.000 0.858 269 R HN 0.324 nan 8.270 nan 0.000 0.439 270 R N -1.079 119.039 120.500 -0.637 0.000 2.127 270 R HA -0.182 4.155 4.340 -0.005 0.000 0.238 270 R C 1.582 177.487 176.300 -0.659 0.000 1.134 270 R CA 1.963 57.695 56.100 -0.613 0.000 0.975 270 R CB -0.787 29.105 30.300 -0.681 0.000 0.865 270 R HN 0.384 nan 8.270 nan 0.000 0.447 271 Y N -0.160 119.842 120.300 -0.496 0.000 2.475 271 Y HA 0.029 4.577 4.550 -0.005 0.000 0.289 271 Y C 1.785 177.393 175.900 -0.488 0.000 1.121 271 Y CA 0.460 58.297 58.100 -0.437 0.000 1.257 271 Y CB -0.150 38.061 38.460 -0.415 0.000 1.026 271 Y HN 0.008 nan 8.280 nan 0.000 0.555 272 Y N 1.126 121.079 120.300 -0.579 0.000 2.274 272 Y HA -0.269 4.278 4.550 -0.004 0.000 0.290 272 Y C 2.323 177.884 175.900 -0.565 0.000 1.145 272 Y CA 0.820 58.370 58.100 -0.916 0.000 1.203 272 Y CB -0.350 37.029 38.460 -1.801 0.000 0.984 272 Y HN 0.341 nan 8.280 nan 0.000 0.533 273 E N 0.338 120.398 120.200 -0.234 0.000 2.267 273 E HA -0.211 4.137 4.350 -0.005 0.000 0.197 273 E C 1.084 177.748 176.600 0.108 0.000 0.998 273 E CA 1.341 57.780 56.400 0.065 0.000 0.830 273 E CB -0.319 29.387 29.700 0.011 0.000 0.751 273 E HN 0.421 nan 8.360 nan 0.000 0.491 274 N N -0.131 118.586 118.700 0.028 0.000 2.398 274 N HA 0.010 4.747 4.740 -0.005 0.000 0.188 274 N C -0.458 175.205 175.510 0.254 0.000 1.122 274 N CA 0.179 53.293 53.050 0.106 0.000 0.866 274 N CB -0.015 38.525 38.487 0.089 0.000 0.970 274 N HN 0.262 nan 8.380 nan 0.000 0.462 275 Y N 0.497 120.917 120.300 0.200 0.000 2.597 275 Y HA 0.020 4.567 4.550 -0.005 0.000 0.336 275 Y C 0.831 176.859 175.900 0.212 0.000 1.216 275 Y CA -0.255 57.961 58.100 0.193 0.000 1.463 275 Y CB 0.886 39.452 38.460 0.176 0.000 1.303 275 Y HN -0.277 nan 8.280 nan 0.000 0.576 276 V N 4.514 124.668 119.914 0.400 0.000 2.320 276 V HA 0.438 4.555 4.120 -0.005 0.000 0.265 276 V C -0.008 176.181 176.094 0.158 0.000 1.048 276 V CA -0.497 61.946 62.300 0.238 0.000 0.865 276 V CB 0.192 32.148 31.823 0.221 0.000 1.043 276 V HN 0.773 nan 8.190 nan 0.000 0.474 277 A N 6.567 129.460 122.820 0.120 0.000 2.330 277 A HA 0.837 5.154 4.320 -0.005 0.000 0.327 277 A C -0.299 177.276 177.584 -0.016 0.000 1.155 277 A CA -0.791 51.272 52.037 0.044 0.000 0.803 277 A CB 1.076 20.114 19.000 0.062 0.000 1.208 277 A HN 0.539 nan 8.150 nan 0.000 0.477 278 K N 1.427 121.793 120.400 -0.056 0.000 2.182 278 K HA 0.383 4.700 4.320 -0.005 0.000 0.262 278 K C -0.328 176.219 176.600 -0.089 0.000 0.957 278 K CA -0.853 55.372 56.287 -0.103 0.000 0.842 278 K CB 1.848 34.235 32.500 -0.187 0.000 1.099 278 K HN 0.740 nan 8.250 nan 0.000 0.438 279 R N 2.270 122.717 120.500 -0.088 0.000 2.491 279 R HA 0.209 4.546 4.340 -0.005 0.000 0.283 279 R C -0.263 176.014 176.300 -0.038 0.000 1.072 279 R CA 0.078 56.141 56.100 -0.062 0.000 1.048 279 R CB -0.037 30.226 30.300 -0.062 0.000 0.983 279 R HN 0.580 nan 8.270 nan 0.000 0.450 280 I N 8.068 128.641 120.570 0.005 0.000 2.312 280 I HA 0.238 4.405 4.170 -0.005 0.000 0.291 280 I C -1.806 174.333 176.117 0.037 0.000 1.031 280 I CA -2.300 59.030 61.300 0.051 0.000 1.293 280 I CB 1.449 39.498 38.000 0.082 0.000 1.403 280 I HN 0.485 nan 8.210 nan 0.000 0.484 281 P HA -0.070 nan 4.420 nan 0.000 0.259 281 P C 0.856 178.174 177.300 0.030 0.000 1.163 281 P CA 0.877 63.995 63.100 0.029 0.000 0.760 281 P CB 0.379 32.105 31.700 0.043 0.000 0.762 282 G N 1.430 110.241 108.800 0.018 0.000 2.168 282 G HA2 -0.231 3.727 3.960 -0.005 0.000 0.263 282 G HA3 -0.231 3.727 3.960 -0.005 0.000 0.263 282 G C 0.118 175.031 174.900 0.022 0.000 0.977 282 G CA 0.104 45.215 45.100 0.018 0.000 0.659 282 G HN 0.518 nan 8.290 nan 0.000 0.533 283 K N -0.783 119.631 120.400 0.024 0.000 2.480 283 K HA 0.475 4.792 4.320 -0.005 0.000 0.258 283 K C -0.229 176.389 176.600 0.030 0.000 0.990 283 K CA -0.888 55.418 56.287 0.033 0.000 0.857 283 K CB 1.100 33.627 32.500 0.045 0.000 1.384 283 K HN 0.022 nan 8.250 nan 0.000 0.446 284 Q N 0.869 120.697 119.800 0.047 0.000 3.150 284 Q HA 0.410 4.748 4.340 -0.005 0.000 0.297 284 Q C -0.816 175.260 176.000 0.128 0.000 1.382 284 Q CA -0.204 55.631 55.803 0.055 0.000 1.059 284 Q CB 0.335 29.117 28.738 0.074 0.000 1.559 284 Q HN 0.587 nan 8.270 nan 0.000 0.548 285 A N 0.131 123.010 122.820 0.098 0.000 2.594 285 A HA 0.769 5.086 4.320 -0.005 0.000 0.295 285 A C -0.807 176.829 177.584 0.086 0.000 1.071 285 A CA -0.623 51.505 52.037 0.152 0.000 0.685 285 A CB 1.491 20.560 19.000 0.115 0.000 1.285 285 A HN 0.192 nan 8.150 nan 0.000 0.405 286 V N -1.059 118.921 119.914 0.111 0.000 3.102 286 V HA 0.951 5.068 4.120 -0.005 0.000 0.312 286 V C -0.330 175.792 176.094 0.047 0.000 1.135 286 V CA -0.555 61.769 62.300 0.041 0.000 1.022 286 V CB 1.368 33.187 31.823 -0.006 0.000 1.056 286 V HN 1.832 nan 8.190 nan 0.000 0.436 287 V N 0.324 120.248 119.914 0.016 0.000 2.555 287 V HA 0.937 5.054 4.120 -0.005 0.000 0.302 287 V C -0.243 175.834 176.094 -0.028 0.000 1.038 287 V CA -0.440 61.877 62.300 0.029 0.000 0.887 287 V CB 0.996 32.871 31.823 0.087 0.000 0.991 287 V HN 0.884 nan 8.190 nan 0.000 0.434 291 C N 1.646 120.991 119.300 0.075 0.000 2.485 291 C HA 0.277 4.734 4.460 -0.005 0.000 0.283 291 C C 1.206 176.249 174.990 0.089 0.000 1.478 291 C CA 1.233 60.303 59.018 0.088 0.000 1.741 291 C CB -1.674 26.125 27.740 0.099 0.000 1.675 291 C HN 0.661 nan 8.230 nan 0.000 0.573 292 E N -0.613 119.639 120.200 0.087 0.000 2.810 292 E HA 0.200 4.547 4.350 -0.005 0.000 0.214 292 E C -0.080 176.627 176.600 0.178 0.000 0.980 292 E CA -0.242 56.227 56.400 0.115 0.000 1.159 292 E CB -0.331 29.419 29.700 0.083 0.000 1.047 292 E HN 0.532 nan 8.360 nan 0.000 0.484 293 N N 1.249 120.011 118.700 0.103 0.000 2.451 293 N HA 0.062 4.799 4.740 -0.005 0.000 0.271 293 N C 0.251 175.653 175.510 -0.181 0.000 1.410 293 N CA 0.143 53.152 53.050 -0.069 0.000 0.884 293 N CB 1.105 39.585 38.487 -0.012 0.000 1.332 293 N HN 0.095 nan 8.380 nan 0.000 0.498 294 Q N 0.039 119.845 119.800 0.009 0.000 2.291 294 Q HA -0.107 4.230 4.340 -0.005 0.000 0.206 294 Q C 0.534 176.525 176.000 -0.015 0.000 0.976 294 Q CA 1.177 56.986 55.803 0.009 0.000 0.875 294 Q CB -0.332 28.445 28.738 0.065 0.000 0.927 294 Q HN 0.659 nan 8.270 nan 0.000 0.450 298 D N -0.492 119.881 120.400 -0.045 0.000 2.363 298 D HA -0.016 4.621 4.640 -0.005 0.000 0.220 298 D C 0.457 176.755 176.300 -0.003 0.000 0.994 298 D CA 0.795 54.785 54.000 -0.016 0.000 0.890 298 D CB -0.061 40.734 40.800 -0.009 0.000 0.906 298 D HN 0.500 nan 8.370 nan 0.000 0.530 302 Q N 1.572 121.400 119.800 0.048 0.000 2.462 302 Q HA 0.651 4.988 4.340 -0.005 0.000 0.285 302 Q C -1.396 174.637 176.000 0.055 0.000 1.035 302 Q CA -1.013 54.822 55.803 0.053 0.000 0.799 302 Q CB 2.703 31.483 28.738 0.070 0.000 1.452 302 Q HN 0.721 nan 8.270 nan 0.000 0.404 303 E N 2.090 122.321 120.200 0.052 0.000 2.360 303 E HA 0.089 4.436 4.350 -0.005 0.000 0.269 303 E C -1.571 175.063 176.600 0.057 0.000 1.022 303 E CA -1.537 54.896 56.400 0.055 0.000 0.887 303 E CB 0.724 30.453 29.700 0.049 0.000 0.990 303 E HN 0.464 nan 8.360 nan 0.000 0.426 304 P HA 0.080 nan 4.420 nan 0.000 0.240 304 P C 0.197 177.545 177.300 0.080 0.000 1.190 304 P CA 0.364 63.506 63.100 0.071 0.000 0.781 304 P CB 0.739 32.481 31.700 0.070 0.000 0.931 305 G N -0.181 108.664 108.800 0.076 0.000 2.317 305 G HA2 0.444 4.401 3.960 -0.005 0.000 0.293 305 G HA3 0.444 4.401 3.960 -0.005 0.000 0.293 305 G C -2.274 172.668 174.900 0.070 0.000 1.287 305 G CA -0.558 44.583 45.100 0.068 0.000 0.850 305 G HN 0.264 nan 8.290 nan 0.000 0.515 306 L N -2.627 118.621 121.223 0.042 0.000 2.409 306 L HA 0.998 5.335 4.340 -0.005 0.000 0.255 306 L C -0.467 176.441 176.870 0.063 0.000 1.027 306 L CA -1.176 53.707 54.840 0.073 0.000 0.834 306 L CB 1.291 43.358 42.059 0.013 0.000 1.426 306 L HN 0.701 nan 8.230 nan 0.000 0.411 310 F N 1.998 121.914 119.950 -0.058 0.000 2.593 310 F HA 0.686 5.211 4.527 -0.004 0.000 0.320 310 F C 1.045 176.797 175.800 -0.080 0.000 1.060 310 F CA -0.491 57.444 58.000 -0.109 0.000 0.940 310 F CB 1.853 40.720 39.000 -0.221 0.000 1.268 310 F HN 0.480 nan 8.300 nan 0.000 0.475 311 A N 0.070 122.940 122.820 0.084 0.000 2.016 311 A HA 0.135 4.452 4.320 -0.005 0.000 0.217 311 A C 0.292 178.001 177.584 0.208 0.000 1.162 311 A CA 1.476 53.595 52.037 0.137 0.000 0.662 311 A CB -0.710 18.417 19.000 0.211 0.000 0.812 311 A HN 0.852 nan 8.150 nan 0.000 0.450 312 H N -6.596 112.533 119.070 0.099 0.000 2.868 312 H HA 0.372 4.925 4.556 -0.005 0.000 0.278 312 H C 0.507 175.812 175.328 -0.037 0.000 1.454 312 H CA -0.209 55.854 56.048 0.026 0.000 1.145 312 H CB 0.170 29.941 29.762 0.015 0.000 1.808 312 H HN 1.146 nan 8.280 nan 0.000 0.500 313 G N -0.446 108.352 108.800 -0.003 0.000 2.175 313 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.244 313 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.244 313 G C -0.179 174.552 174.900 -0.283 0.000 0.982 313 G CA 0.184 45.203 45.100 -0.135 0.000 0.641 313 G HN 0.640 nan 8.290 nan 0.000 0.527 314 V N 2.288 122.034 119.914 -0.280 0.000 2.368 314 V HA 0.579 4.696 4.120 -0.005 0.000 0.266 314 V C 0.413 176.401 176.094 -0.175 0.000 1.045 314 V CA 0.340 62.447 62.300 -0.322 0.000 0.899 314 V CB 0.901 32.535 31.823 -0.316 0.000 1.006 314 V HN 0.648 nan 8.190 nan 0.000 0.470 315 E N 3.224 123.326 120.200 -0.163 0.000 2.423 315 E HA 0.651 4.998 4.350 -0.005 0.000 0.269 315 E C -1.047 175.499 176.600 -0.089 0.000 0.948 315 E CA -1.174 55.166 56.400 -0.100 0.000 0.802 315 E CB 1.891 31.546 29.700 -0.075 0.000 1.339 315 E HN 0.552 nan 8.360 nan 0.000 0.445 316 E N 0.682 120.845 120.200 -0.062 0.000 2.366 316 E HA 0.219 4.566 4.350 -0.005 0.000 0.266 316 E C 0.038 176.611 176.600 -0.045 0.000 1.051 316 E CA -0.286 56.083 56.400 -0.052 0.000 0.884 316 E CB 1.016 30.693 29.700 -0.040 0.000 1.006 316 E HN 0.307 nan 8.360 nan 0.000 0.417 317 I N 0.000 120.546 120.570 -0.040 0.000 2.984 317 I HA 0.000 4.167 4.170 -0.005 0.000 0.288 317 I CA 0.000 61.282 61.300 -0.029 0.000 1.566 317 I CB 0.000 37.986 38.000 -0.023 0.000 1.214 317 I HN 0.000 nan 8.210 nan 0.000 0.494