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 1fbs_1_B DATA FIRST_RESID 195 DATA SEQUENCE PAFVNKLWSM VNDKSNEKFI HWSTSGESIV VPNRERFVQE VLAKYFKHSN DATA SEQUENCE FASFVRQLNM YGWHKVQDVK SGSMLSNNDS RWEFENERHA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 195 P C 0.000 177.383 177.300 0.138 0.000 1.155 195 P CA 0.000 63.231 63.100 0.218 0.000 0.800 195 P CB 0.000 31.848 31.700 0.246 0.000 0.726 196 A N 0.122 123.027 122.820 0.141 0.000 1.971 196 A HA -0.283 4.038 4.320 0.001 0.000 0.222 196 A C 1.900 179.544 177.584 0.101 0.000 1.182 196 A CA 2.184 54.285 52.037 0.107 0.000 0.649 196 A CB -0.851 18.218 19.000 0.116 0.000 0.818 196 A HN 0.415 nan 8.150 nan 0.000 0.458 197 F N 0.923 120.889 119.950 0.027 0.000 2.087 197 F HA -0.246 4.282 4.527 0.002 0.000 0.299 197 F C 2.222 177.926 175.800 -0.160 0.000 1.100 197 F CA 2.202 60.217 58.000 0.025 0.000 1.226 197 F CB -0.559 38.432 39.000 -0.014 0.000 0.983 197 F HN 0.053 nan 8.300 nan 0.000 0.479 198 V N 0.906 120.618 119.914 -0.337 0.000 2.252 198 V HA -0.396 3.725 4.120 0.001 0.000 0.249 198 V C 2.490 178.387 176.094 -0.328 0.000 1.056 198 V CA 2.326 64.355 62.300 -0.452 0.000 1.022 198 V CB -1.079 30.635 31.823 -0.182 0.000 0.641 198 V HN 0.501 nan 8.190 nan 0.000 0.445 199 N N 0.194 118.826 118.700 -0.114 0.000 2.104 199 N HA -0.193 4.548 4.740 0.001 0.000 0.190 199 N C 1.904 177.333 175.510 -0.135 0.000 1.024 199 N CA 1.680 54.714 53.050 -0.027 0.000 0.853 199 N CB -0.105 38.385 38.487 0.005 0.000 1.008 199 N HN 0.524 nan 8.380 nan 0.000 0.424 200 K N 0.263 120.514 120.400 -0.248 0.000 2.057 200 K HA -0.124 4.197 4.320 0.001 0.000 0.206 200 K C 1.994 178.310 176.600 -0.473 0.000 1.050 200 K CA 0.620 56.691 56.287 -0.360 0.000 0.935 200 K CB -0.230 31.970 32.500 -0.501 0.000 0.715 200 K HN 0.085 nan 8.250 nan 0.000 0.439 201 L N 0.369 121.215 121.223 -0.628 0.000 1.989 201 L HA -0.173 4.168 4.340 0.001 0.000 0.211 201 L C 1.751 178.215 176.870 -0.677 0.000 1.071 201 L CA 1.854 56.216 54.840 -0.796 0.000 0.749 201 L CB -0.638 40.589 42.059 -1.387 0.000 0.890 201 L HN 0.269 nan 8.230 nan 0.000 0.431 202 W N -1.177 119.972 121.300 -0.251 0.000 2.436 202 W HA -0.081 4.581 4.660 0.002 0.000 0.284 202 W C 2.933 179.355 176.519 -0.160 0.000 1.225 202 W CA 0.664 57.917 57.345 -0.153 0.000 1.271 202 W CB -0.574 28.848 29.460 -0.064 0.000 1.114 202 W HN 0.219 nan 8.180 nan 0.000 0.559 203 S N 0.406 116.094 115.700 -0.019 0.000 2.442 203 S HA -0.196 4.275 4.470 0.001 0.000 0.236 203 S C 1.732 176.161 174.600 -0.286 0.000 1.007 203 S CA 1.522 59.677 58.200 -0.075 0.000 0.965 203 S CB -0.223 62.938 63.200 -0.064 0.000 0.773 203 S HN 0.332 nan 8.310 nan 0.000 0.504 204 M N 0.017 119.291 119.600 -0.544 0.000 2.398 204 M HA 0.068 4.549 4.480 0.001 0.000 0.261 204 M C 1.814 177.937 176.300 -0.294 0.000 1.125 204 M CA 1.174 55.974 55.300 -0.834 0.000 1.183 204 M CB -0.165 31.826 32.600 -1.016 0.000 1.322 204 M HN 0.200 nan 8.290 nan 0.000 0.467 205 V N 1.754 121.566 119.914 -0.171 0.000 2.307 205 V HA -0.224 3.897 4.120 0.001 0.000 0.245 205 V C 1.390 177.556 176.094 0.121 0.000 1.045 205 V CA 1.623 63.897 62.300 -0.044 0.000 1.024 205 V CB -0.979 30.784 31.823 -0.099 0.000 0.651 205 V HN 0.527 nan 8.190 nan 0.000 0.449 206 N N 0.415 119.241 118.700 0.210 0.000 2.362 206 N HA 0.028 4.769 4.740 0.001 0.000 0.211 206 N C 0.070 175.663 175.510 0.137 0.000 1.170 206 N CA 0.227 53.416 53.050 0.231 0.000 0.828 206 N CB -0.070 38.567 38.487 0.251 0.000 1.034 206 N HN 0.451 nan 8.380 nan 0.000 0.475 207 D N 1.496 121.954 120.400 0.096 0.000 2.427 207 D HA 0.031 4.671 4.640 0.001 0.000 0.226 207 D C 1.296 177.659 176.300 0.105 0.000 1.076 207 D CA -0.399 53.654 54.000 0.088 0.000 0.849 207 D CB 1.020 41.868 40.800 0.080 0.000 1.052 207 D HN -0.074 nan 8.370 nan 0.000 0.515 208 K N 2.248 122.707 120.400 0.099 0.000 2.228 208 K HA -0.210 4.111 4.320 0.001 0.000 0.205 208 K C 1.200 177.858 176.600 0.096 0.000 1.045 208 K CA 1.588 57.931 56.287 0.093 0.000 0.931 208 K CB -1.053 31.487 32.500 0.067 0.000 0.727 208 K HN 0.297 nan 8.250 nan 0.000 0.458 209 S N 0.788 116.551 115.700 0.105 0.000 2.469 209 S HA -0.052 4.419 4.470 0.001 0.000 0.238 209 S C 1.152 175.855 174.600 0.173 0.000 0.998 209 S CA 0.759 59.031 58.200 0.119 0.000 0.957 209 S CB -0.306 62.964 63.200 0.116 0.000 0.764 209 S HN 0.378 nan 8.310 nan 0.000 0.514 210 N N 1.131 119.947 118.700 0.194 0.000 2.230 210 N HA 0.122 4.862 4.740 0.001 0.000 0.202 210 N C 1.252 176.908 175.510 0.245 0.000 1.119 210 N CA 0.555 53.776 53.050 0.284 0.000 0.851 210 N CB 0.137 38.776 38.487 0.253 0.000 0.990 210 N HN 0.600 nan 8.380 nan 0.000 0.497 211 E N 2.400 122.692 120.200 0.153 0.000 2.086 211 E HA -0.214 4.137 4.350 0.001 0.000 0.205 211 E C 1.247 177.911 176.600 0.106 0.000 1.027 211 E CA 1.728 58.203 56.400 0.126 0.000 0.830 211 E CB 0.002 29.721 29.700 0.032 0.000 0.751 211 E HN 0.220 nan 8.360 nan 0.000 0.456 212 K N -1.267 119.062 120.400 -0.117 0.000 2.362 212 K HA -0.097 4.224 4.320 0.001 0.000 0.200 212 K C 1.373 177.702 176.600 -0.453 0.000 1.046 212 K CA 1.106 57.174 56.287 -0.366 0.000 0.952 212 K CB -0.090 31.995 32.500 -0.692 0.000 0.753 212 K HN 0.239 nan 8.250 nan 0.000 0.466 213 F N -0.432 119.625 119.950 0.178 0.000 2.694 213 F HA 0.347 4.875 4.527 0.001 0.000 0.292 213 F C 0.616 176.504 175.800 0.146 0.000 1.121 213 F CA -0.294 57.821 58.000 0.192 0.000 1.352 213 F CB 0.779 39.921 39.000 0.237 0.000 1.107 213 F HN -0.178 nan 8.300 nan 0.000 0.597 214 I N 0.267 120.980 120.570 0.237 0.000 2.741 214 I HA 0.337 4.508 4.170 0.001 0.000 0.288 214 I C -1.732 174.404 176.117 0.031 0.000 1.482 214 I CA -0.497 60.802 61.300 -0.002 0.000 1.050 214 I CB 1.528 39.521 38.000 -0.012 0.000 1.388 214 I HN 0.248 nan 8.210 nan 0.000 0.428 215 H N 2.849 121.907 119.070 -0.019 0.000 2.987 215 H HA 0.416 4.973 4.556 0.002 0.000 0.316 215 H C -2.204 173.124 175.328 0.001 0.000 1.380 215 H CA -1.081 54.972 56.048 0.007 0.000 1.160 215 H CB 0.330 30.139 29.762 0.079 0.000 1.865 215 H HN 0.490 nan 8.280 nan 0.000 0.521 216 W N 2.097 123.561 121.300 0.274 0.000 2.210 216 W HA 0.359 5.020 4.660 0.002 0.000 0.330 216 W C 0.603 177.314 176.519 0.321 0.000 1.334 216 W CA 0.501 57.979 57.345 0.221 0.000 1.227 216 W CB 0.819 30.378 29.460 0.166 0.000 1.178 216 W HN 0.741 nan 8.180 nan 0.000 0.560 217 S N 1.048 117.028 115.700 0.466 0.000 2.579 217 S HA 0.058 4.529 4.470 0.001 0.000 0.275 217 S C 0.913 175.694 174.600 0.301 0.000 1.345 217 S CA -0.158 58.256 58.200 0.357 0.000 1.031 217 S CB 1.273 64.622 63.200 0.249 0.000 0.892 217 S HN 0.539 nan 8.310 nan 0.000 0.529 218 T N 1.767 116.453 114.554 0.220 0.000 2.777 218 T HA 0.002 4.353 4.350 0.001 0.000 0.266 218 T C 0.996 175.765 174.700 0.115 0.000 1.040 218 T CA 1.439 63.619 62.100 0.135 0.000 1.141 218 T CB -0.463 68.458 68.868 0.088 0.000 0.868 218 T HN 0.926 nan 8.240 nan 0.000 0.444 219 S N -0.047 115.725 115.700 0.120 0.000 2.501 219 S HA 0.687 5.158 4.470 0.001 0.000 0.301 219 S C 0.340 175.015 174.600 0.124 0.000 1.096 219 S CA -0.179 58.081 58.200 0.099 0.000 1.063 219 S CB 1.888 65.133 63.200 0.076 0.000 1.042 219 S HN 0.786 nan 8.310 nan 0.000 0.494 220 G N 1.873 110.739 108.800 0.110 0.000 2.681 220 G HA2 -0.112 3.849 3.960 0.001 0.000 0.220 220 G HA3 -0.112 3.849 3.960 0.001 0.000 0.220 220 G C -0.964 174.043 174.900 0.179 0.000 1.353 220 G CA -0.413 44.766 45.100 0.131 0.000 0.872 220 G HN 0.897 nan 8.290 nan 0.000 0.557 221 E N 0.610 120.946 120.200 0.228 0.000 2.795 221 E HA 0.536 4.887 4.350 0.001 0.000 0.226 221 E C -0.129 176.777 176.600 0.510 0.000 1.088 221 E CA 0.155 56.751 56.400 0.327 0.000 0.812 221 E CB 1.055 30.888 29.700 0.220 0.000 1.328 221 E HN 0.944 nan 8.360 nan 0.000 0.410 222 S N 0.892 116.950 115.700 0.597 0.000 2.570 222 S HA 0.562 5.033 4.470 0.001 0.000 0.270 222 S C -0.630 174.171 174.600 0.335 0.000 1.149 222 S CA -0.894 57.634 58.200 0.547 0.000 0.837 222 S CB 1.087 64.498 63.200 0.351 0.000 1.124 222 S HN 0.242 nan 8.310 nan 0.000 0.465 223 I N 1.939 122.557 120.570 0.080 0.000 2.336 223 I HA 0.480 4.651 4.170 0.001 0.000 0.292 223 I C -0.839 175.252 176.117 -0.044 0.000 0.991 223 I CA -0.914 60.236 61.300 -0.250 0.000 1.227 223 I CB 1.646 39.285 38.000 -0.603 0.000 1.366 223 I HN 0.439 nan 8.210 nan 0.000 0.466 224 V N 7.247 127.060 119.914 -0.168 0.000 2.483 224 V HA 0.366 4.487 4.120 0.001 0.000 0.295 224 V C -0.061 175.879 176.094 -0.257 0.000 1.035 224 V CA -0.683 61.503 62.300 -0.190 0.000 0.896 224 V CB 2.179 33.861 31.823 -0.236 0.000 0.986 224 V HN 0.386 nan 8.190 nan 0.000 0.447 225 V N 7.022 126.869 119.914 -0.110 0.000 2.289 225 V HA 0.245 4.366 4.120 0.001 0.000 0.272 225 V C -1.660 174.433 176.094 -0.000 0.000 1.026 225 V CA -1.245 60.996 62.300 -0.098 0.000 0.807 225 V CB 1.425 33.199 31.823 -0.081 0.000 1.044 225 V HN 0.733 nan 8.190 nan 0.000 0.443 226 P HA -0.138 nan 4.420 nan 0.000 0.216 226 P C 0.461 177.811 177.300 0.083 0.000 1.154 226 P CA 1.362 64.490 63.100 0.047 0.000 0.865 226 P CB 0.238 31.977 31.700 0.064 0.000 0.789 227 N N -1.907 116.863 118.700 0.116 0.000 2.533 227 N HA 0.075 4.816 4.740 0.001 0.000 0.289 227 N C 0.672 176.244 175.510 0.104 0.000 1.103 227 N CA -0.375 52.744 53.050 0.115 0.000 0.877 227 N CB 1.077 39.640 38.487 0.127 0.000 1.419 227 N HN -0.251 nan 8.380 nan 0.000 0.517 228 R N 2.684 123.172 120.500 -0.020 0.000 2.094 228 R HA -0.201 4.140 4.340 0.001 0.000 0.239 228 R C 0.596 176.814 176.300 -0.136 0.000 1.137 228 R CA 2.145 58.078 56.100 -0.279 0.000 0.943 228 R CB 0.199 30.071 30.300 -0.713 0.000 0.850 228 R HN 0.503 nan 8.270 nan 0.000 0.433 229 E N 0.009 120.155 120.200 -0.090 0.000 2.038 229 E HA -0.157 4.194 4.350 0.001 0.000 0.195 229 E C 2.167 178.761 176.600 -0.010 0.000 1.000 229 E CA 1.306 57.674 56.400 -0.054 0.000 0.803 229 E CB -0.122 29.562 29.700 -0.028 0.000 0.750 229 E HN 0.238 nan 8.360 nan 0.000 0.448 230 R N -0.180 120.360 120.500 0.067 0.000 2.096 230 R HA -0.087 4.254 4.340 0.001 0.000 0.235 230 R C 2.319 178.609 176.300 -0.016 0.000 1.127 230 R CA 0.910 57.060 56.100 0.084 0.000 0.968 230 R CB -0.861 29.617 30.300 0.297 0.000 0.861 230 R HN 0.288 nan 8.270 nan 0.000 0.440 231 F N 1.385 121.320 119.950 -0.024 0.000 2.102 231 F HA -0.186 4.341 4.527 0.001 0.000 0.298 231 F C 2.111 177.821 175.800 -0.151 0.000 1.105 231 F CA 1.194 59.157 58.000 -0.063 0.000 1.239 231 F CB -0.475 38.544 39.000 0.031 0.000 0.991 231 F HN -0.278 nan 8.300 nan 0.000 0.474 232 V N 0.686 120.455 119.914 -0.242 0.000 2.332 232 V HA -0.347 3.774 4.120 0.001 0.000 0.248 232 V C 2.347 178.247 176.094 -0.323 0.000 1.055 232 V CA 2.424 64.528 62.300 -0.327 0.000 1.038 232 V CB -0.917 30.840 31.823 -0.110 0.000 0.651 232 V HN 0.443 nan 8.190 nan 0.000 0.450 233 Q N -0.828 118.819 119.800 -0.255 0.000 2.083 233 Q HA -0.143 4.198 4.340 0.001 0.000 0.198 233 Q C 2.242 178.047 176.000 -0.326 0.000 0.969 233 Q CA 1.348 57.009 55.803 -0.237 0.000 0.838 233 Q CB -0.033 28.603 28.738 -0.170 0.000 0.900 233 Q HN 0.584 nan 8.270 nan 0.000 0.436 234 E N -0.765 119.138 120.200 -0.495 0.000 2.307 234 E HA 0.014 4.365 4.350 0.001 0.000 0.195 234 E C 1.743 178.039 176.600 -0.505 0.000 0.975 234 E CA 0.596 56.630 56.400 -0.609 0.000 0.878 234 E CB 0.732 29.705 29.700 -1.211 0.000 0.845 234 E HN 0.151 nan 8.360 nan 0.000 0.488 235 V N 0.458 120.055 119.914 -0.529 0.000 2.996 235 V HA -0.001 4.120 4.120 0.001 0.000 0.235 235 V C 2.117 178.001 176.094 -0.349 0.000 1.205 235 V CA 0.239 62.348 62.300 -0.318 0.000 1.225 235 V CB -0.251 31.482 31.823 -0.150 0.000 0.995 235 V HN 0.068 nan 8.190 nan 0.000 0.484 236 L N 1.838 122.594 121.223 -0.778 0.000 2.012 236 L HA -0.110 4.231 4.340 0.001 0.000 0.210 236 L C 2.446 179.181 176.870 -0.224 0.000 1.073 236 L CA 2.619 57.136 54.840 -0.538 0.000 0.748 236 L CB -0.773 40.848 42.059 -0.730 0.000 0.891 236 L HN 0.271 nan 8.230 nan 0.000 0.431 237 A N -1.208 121.445 122.820 -0.278 0.000 2.076 237 A HA -0.258 4.062 4.320 0.001 0.000 0.220 237 A C 2.427 179.866 177.584 -0.243 0.000 1.160 237 A CA 1.979 53.888 52.037 -0.213 0.000 0.653 237 A CB -0.566 18.310 19.000 -0.207 0.000 0.801 237 A HN 0.547 nan 8.150 nan 0.000 0.455 238 K N -2.180 118.037 120.400 -0.304 0.000 2.166 238 K HA 0.003 4.324 4.320 0.001 0.000 0.201 238 K C 1.360 177.595 176.600 -0.609 0.000 1.052 238 K CA 0.947 56.961 56.287 -0.455 0.000 0.969 238 K CB -0.090 32.072 32.500 -0.562 0.000 0.761 238 K HN 0.510 nan 8.250 nan 0.000 0.459 239 Y N -1.179 118.919 120.300 -0.337 0.000 2.509 239 Y HA 0.179 4.730 4.550 0.001 0.000 0.270 239 Y C -0.052 175.368 175.900 -0.800 0.000 1.103 239 Y CA 0.071 57.833 58.100 -0.564 0.000 1.278 239 Y CB 0.635 38.694 38.460 -0.668 0.000 1.087 239 Y HN -0.137 nan 8.280 nan 0.000 0.542 240 F N 1.302 121.201 119.950 -0.083 0.000 2.691 240 F HA 0.337 4.865 4.527 0.002 0.000 0.371 240 F C -0.158 175.528 175.800 -0.189 0.000 1.159 240 F CA -1.633 56.315 58.000 -0.087 0.000 1.174 240 F CB 0.488 39.477 39.000 -0.020 0.000 1.419 240 F HN -0.386 nan 8.300 nan 0.000 0.514 241 K N 0.800 121.079 120.400 -0.202 0.000 2.469 241 K HA -0.000 4.321 4.320 0.001 0.000 0.274 241 K C 0.496 176.726 176.600 -0.616 0.000 0.983 241 K CA -0.059 55.946 56.287 -0.471 0.000 0.974 241 K CB -0.160 31.933 32.500 -0.679 0.000 0.913 241 K HN 0.800 nan 8.250 nan 0.000 0.493 242 H N -1.797 117.278 119.070 0.009 0.000 2.284 242 H HA -0.147 4.409 4.556 0.001 0.000 0.322 242 H C -0.427 174.921 175.328 0.033 0.000 0.973 242 H CA 0.729 56.784 56.048 0.012 0.000 1.076 242 H CB -1.416 28.351 29.762 0.008 0.000 1.596 242 H HN 0.402 nan 8.280 nan 0.000 0.361 243 S N 0.559 116.322 115.700 0.105 0.000 2.651 243 S HA 0.714 5.185 4.470 0.001 0.000 0.279 243 S C -0.612 174.019 174.600 0.051 0.000 1.148 243 S CA -0.402 57.857 58.200 0.097 0.000 0.837 243 S CB 1.443 64.713 63.200 0.117 0.000 1.138 243 S HN 0.905 nan 8.310 nan 0.000 0.478 244 N N 0.125 118.854 118.700 0.049 0.000 2.761 244 N HA 0.443 5.184 4.740 0.001 0.000 0.283 244 N C 0.151 175.727 175.510 0.111 0.000 1.377 244 N CA -0.873 52.217 53.050 0.067 0.000 0.791 244 N CB -0.313 38.215 38.487 0.069 0.000 1.540 244 N HN 0.405 nan 8.380 nan 0.000 0.539 245 F N 0.379 120.322 119.950 -0.011 0.000 2.102 245 F HA 0.048 4.575 4.527 0.001 0.000 0.298 245 F C 2.281 178.084 175.800 0.004 0.000 1.105 245 F CA 2.192 60.200 58.000 0.013 0.000 1.239 245 F CB -0.707 38.253 39.000 -0.067 0.000 0.991 245 F HN 0.685 nan 8.300 nan 0.000 0.474 246 A N -1.241 121.601 122.820 0.036 0.000 1.933 246 A HA -0.215 4.106 4.320 0.001 0.000 0.218 246 A C 2.365 179.875 177.584 -0.123 0.000 1.175 246 A CA 1.967 53.968 52.037 -0.060 0.000 0.628 246 A CB -1.364 17.655 19.000 0.030 0.000 0.814 246 A HN 0.448 nan 8.150 nan 0.000 0.444 247 S N -1.622 114.033 115.700 -0.075 0.000 2.383 247 S HA -0.136 4.334 4.470 0.001 0.000 0.227 247 S C 1.760 176.247 174.600 -0.188 0.000 1.026 247 S CA 1.500 59.640 58.200 -0.101 0.000 0.981 247 S CB -0.510 62.668 63.200 -0.037 0.000 0.818 247 S HN 0.583 nan 8.310 nan 0.000 0.472 248 F N 2.323 122.057 119.950 -0.360 0.000 2.084 248 F HA 0.001 4.528 4.527 0.001 0.000 0.296 248 F C 2.126 177.612 175.800 -0.523 0.000 1.111 248 F CA 1.532 59.249 58.000 -0.471 0.000 1.224 248 F CB -0.843 37.897 39.000 -0.434 0.000 0.991 248 F HN 0.062 nan 8.300 nan 0.000 0.471 249 V N 1.321 120.816 119.914 -0.700 0.000 2.469 249 V HA -0.294 3.827 4.120 0.001 0.000 0.251 249 V C 2.592 178.398 176.094 -0.480 0.000 1.064 249 V CA 2.174 64.045 62.300 -0.715 0.000 1.066 249 V CB -0.922 30.578 31.823 -0.538 0.000 0.667 249 V HN 0.370 nan 8.190 nan 0.000 0.461 250 R N -0.258 120.015 120.500 -0.378 0.000 2.092 250 R HA -0.159 4.181 4.340 0.001 0.000 0.231 250 R C 2.364 178.427 176.300 -0.396 0.000 1.119 250 R CA 1.417 57.347 56.100 -0.284 0.000 0.970 250 R CB -0.140 30.035 30.300 -0.208 0.000 0.864 250 R HN 0.520 nan 8.270 nan 0.000 0.440 251 Q N 0.557 119.992 119.800 -0.608 0.000 2.046 251 Q HA -0.151 4.190 4.340 0.001 0.000 0.200 251 Q C 2.357 177.904 176.000 -0.755 0.000 0.975 251 Q CA 1.285 56.548 55.803 -0.899 0.000 0.836 251 Q CB -0.186 27.544 28.738 -1.680 0.000 0.896 251 Q HN 0.423 nan 8.270 nan 0.000 0.428 252 L N 0.949 121.727 121.223 -0.743 0.000 2.013 252 L HA -0.269 4.072 4.340 0.001 0.000 0.212 252 L C 2.094 178.840 176.870 -0.207 0.000 1.073 252 L CA 1.445 56.035 54.840 -0.416 0.000 0.753 252 L CB -0.660 40.936 42.059 -0.771 0.000 0.890 252 L HN 0.355 nan 8.230 nan 0.000 0.432 253 N N -0.310 118.225 118.700 -0.275 0.000 2.069 253 N HA -0.242 4.499 4.740 0.001 0.000 0.191 253 N C 1.927 177.347 175.510 -0.151 0.000 1.031 253 N CA 1.305 54.239 53.050 -0.194 0.000 0.852 253 N CB -0.187 38.292 38.487 -0.014 0.000 1.018 253 N HN 0.300 nan 8.380 nan 0.000 0.423 254 M N -0.213 119.249 119.600 -0.231 0.000 2.260 254 M HA -0.193 4.287 4.480 0.001 0.000 0.261 254 M C 0.559 176.594 176.300 -0.441 0.000 1.066 254 M CA 1.547 56.635 55.300 -0.353 0.000 1.082 254 M CB -0.067 32.218 32.600 -0.524 0.000 1.388 254 M HN 0.248 nan 8.290 nan 0.000 0.419 255 Y N -0.695 119.565 120.300 -0.066 0.000 2.625 255 Y HA 0.334 4.885 4.550 0.001 0.000 0.285 255 Y C 1.412 177.329 175.900 0.028 0.000 1.168 255 Y CA 0.284 58.418 58.100 0.057 0.000 1.250 255 Y CB -0.001 38.576 38.460 0.195 0.000 1.130 255 Y HN 0.399 nan 8.280 nan 0.000 0.526 256 G N -1.384 107.402 108.800 -0.024 0.000 2.199 256 G HA2 -0.293 3.668 3.960 0.001 0.000 0.254 256 G HA3 -0.293 3.668 3.960 0.001 0.000 0.254 256 G C -0.150 174.471 174.900 -0.465 0.000 0.982 256 G CA -0.375 44.630 45.100 -0.159 0.000 0.632 256 G HN 0.317 nan 8.290 nan 0.000 0.529 257 W N 1.916 122.982 121.300 -0.390 0.000 2.351 257 W HA 0.766 5.426 4.660 0.001 0.000 0.311 257 W C 0.597 176.759 176.519 -0.595 0.000 1.168 257 W CA -0.326 56.821 57.345 -0.330 0.000 1.200 257 W CB 0.700 30.029 29.460 -0.218 0.000 1.221 257 W HN 0.131 nan 8.180 nan 0.000 0.519 258 H N 1.370 120.683 119.070 0.404 0.000 2.851 258 H HA 0.223 4.780 4.556 0.001 0.000 0.372 258 H C -0.575 175.010 175.328 0.429 0.000 1.158 258 H CA -1.404 54.859 56.048 0.357 0.000 1.159 258 H CB 1.921 31.791 29.762 0.180 0.000 1.757 258 H HN 0.292 nan 8.280 nan 0.000 0.546 259 K N 1.832 122.535 120.400 0.505 0.000 2.489 259 K HA 0.112 4.433 4.320 0.001 0.000 0.278 259 K C -0.268 176.373 176.600 0.069 0.000 1.000 259 K CA -0.221 56.163 56.287 0.161 0.000 1.012 259 K CB 0.465 32.990 32.500 0.042 0.000 0.903 259 K HN 0.235 nan 8.250 nan 0.000 0.485 260 V N 4.563 124.460 119.914 -0.028 0.000 2.775 260 V HA -0.029 4.092 4.120 0.001 0.000 0.299 260 V C 0.238 176.293 176.094 -0.066 0.000 1.062 260 V CA -0.372 61.924 62.300 -0.007 0.000 1.063 260 V CB 1.268 33.089 31.823 -0.003 0.000 0.994 260 V HN 0.842 nan 8.190 nan 0.000 0.483 261 Q N 2.071 121.851 119.800 -0.034 0.000 2.269 261 Q HA 0.017 4.358 4.340 0.001 0.000 0.300 261 Q C -0.541 175.412 176.000 -0.079 0.000 1.070 261 Q CA 0.150 55.922 55.803 -0.051 0.000 0.957 261 Q CB -0.029 28.693 28.738 -0.026 0.000 1.131 261 Q HN 0.655 nan 8.270 nan 0.000 0.377 262 D N 1.175 121.512 120.400 -0.105 0.000 2.423 262 D HA 0.128 4.769 4.640 0.001 0.000 0.238 262 D C -0.797 175.458 176.300 -0.076 0.000 1.142 262 D CA 0.063 53.992 54.000 -0.118 0.000 0.884 262 D CB 0.765 41.483 40.800 -0.135 0.000 1.199 262 D HN 0.124 nan 8.370 nan 0.000 0.438 263 V N 3.160 123.031 119.914 -0.071 0.000 2.370 263 V HA 0.184 4.305 4.120 0.001 0.000 0.283 263 V C -0.083 175.985 176.094 -0.043 0.000 1.023 263 V CA -0.809 61.463 62.300 -0.046 0.000 0.857 263 V CB 1.382 33.183 31.823 -0.036 0.000 0.985 263 V HN 0.369 nan 8.190 nan 0.000 0.443 264 K N 3.413 123.793 120.400 -0.033 0.000 2.285 264 K HA 0.445 4.766 4.320 0.001 0.000 0.286 264 K C -0.039 176.549 176.600 -0.021 0.000 1.072 264 K CA -0.009 56.261 56.287 -0.028 0.000 0.913 264 K CB 1.315 33.800 32.500 -0.024 0.000 1.067 264 K HN 0.598 nan 8.250 nan 0.000 0.479 265 S N 0.986 116.674 115.700 -0.019 0.000 2.585 265 S HA 0.609 5.079 4.470 0.001 0.000 0.277 265 S C 0.643 175.237 174.600 -0.010 0.000 1.241 265 S CA -0.032 58.160 58.200 -0.013 0.000 1.041 265 S CB 1.328 64.521 63.200 -0.013 0.000 0.987 265 S HN 0.875 nan 8.310 nan 0.000 0.512 266 G N 2.285 111.081 108.800 -0.007 0.000 2.649 266 G HA2 -0.301 3.660 3.960 0.001 0.000 0.281 266 G HA3 -0.301 3.660 3.960 0.001 0.000 0.281 266 G C 1.007 175.904 174.900 -0.005 0.000 1.325 266 G CA 0.171 45.268 45.100 -0.005 0.000 0.916 266 G HN 1.288 nan 8.290 nan 0.000 0.562 267 S N -1.300 114.398 115.700 -0.004 0.000 2.447 267 S HA -0.033 4.438 4.470 0.001 0.000 0.233 267 S C 2.099 176.697 174.600 -0.004 0.000 1.006 267 S CA 2.091 60.289 58.200 -0.003 0.000 0.957 267 S CB -0.052 63.147 63.200 -0.002 0.000 0.773 267 S HN 0.510 nan 8.310 nan 0.000 0.507 268 M N 0.968 120.566 119.600 -0.005 0.000 2.556 268 M HA 0.358 4.839 4.480 0.001 0.000 0.245 268 M C 0.484 176.779 176.300 -0.008 0.000 1.128 268 M CA 0.197 55.494 55.300 -0.005 0.000 1.069 268 M CB -1.142 31.455 32.600 -0.004 0.000 1.469 268 M HN 0.340 nan 8.290 nan 0.000 0.494 269 L N 1.340 122.557 121.223 -0.009 0.000 3.660 269 L HA -0.230 4.111 4.340 0.001 0.000 0.440 269 L C 0.399 177.259 176.870 -0.017 0.000 1.262 269 L CA 0.012 54.844 54.840 -0.013 0.000 0.837 269 L CB -2.426 39.626 42.059 -0.012 0.000 1.689 269 L HN 0.418 nan 8.230 nan 0.000 0.890 270 S N -0.781 114.909 115.700 -0.016 0.000 2.632 270 S HA 0.644 5.115 4.470 0.001 0.000 0.271 270 S C -0.111 174.472 174.600 -0.028 0.000 1.260 270 S CA -0.487 57.703 58.200 -0.018 0.000 1.010 270 S CB 2.706 65.898 63.200 -0.012 0.000 0.965 270 S HN 0.403 nan 8.310 nan 0.000 0.534 271 N N 0.469 119.149 118.700 -0.033 0.000 2.406 271 N HA 0.245 4.986 4.740 0.001 0.000 0.283 271 N C -1.882 173.602 175.510 -0.044 0.000 1.074 271 N CA -0.401 52.618 53.050 -0.051 0.000 0.916 271 N CB 1.430 39.871 38.487 -0.076 0.000 1.639 271 N HN 0.661 nan 8.380 nan 0.000 0.485 272 N N 2.278 120.953 118.700 -0.043 0.000 2.402 272 N HA 0.024 4.765 4.740 0.001 0.000 0.259 272 N C 0.171 175.660 175.510 -0.035 0.000 1.167 272 N CA 0.202 53.239 53.050 -0.022 0.000 0.949 272 N CB 0.831 39.313 38.487 -0.008 0.000 1.212 272 N HN 0.701 nan 8.380 nan 0.000 0.493 273 D N 1.711 122.105 120.400 -0.011 0.000 2.309 273 D HA -0.047 4.594 4.640 0.001 0.000 0.212 273 D C 0.833 177.217 176.300 0.141 0.000 0.968 273 D CA 1.101 55.109 54.000 0.012 0.000 0.882 273 D CB 0.434 41.265 40.800 0.053 0.000 0.918 273 D HN 0.429 nan 8.370 nan 0.000 0.503 274 S N -0.859 114.915 115.700 0.123 0.000 2.501 274 S HA 0.032 4.503 4.470 0.001 0.000 0.220 274 S C 0.957 175.706 174.600 0.248 0.000 0.997 274 S CA -0.275 58.029 58.200 0.174 0.000 0.919 274 S CB 0.120 63.367 63.200 0.080 0.000 0.778 274 S HN 0.227 nan 8.310 nan 0.000 0.523 275 R N 0.645 121.230 120.500 0.142 0.000 2.221 275 R HA 0.214 4.555 4.340 0.001 0.000 0.327 275 R C -1.911 174.419 176.300 0.050 0.000 1.033 275 R CA -0.341 55.820 56.100 0.103 0.000 0.887 275 R CB 0.394 30.698 30.300 0.005 0.000 1.057 275 R HN 0.113 nan 8.270 nan 0.000 0.455 276 W N 2.874 124.090 121.300 -0.141 0.000 2.656 276 W HA 0.357 5.017 4.660 0.001 0.000 0.327 276 W C -0.392 175.859 176.519 -0.448 0.000 1.041 276 W CA -0.566 56.602 57.345 -0.294 0.000 1.229 276 W CB 1.685 31.016 29.460 -0.215 0.000 1.397 276 W HN 0.497 nan 8.180 nan 0.000 0.479 277 E N 2.423 122.382 120.200 -0.401 0.000 2.234 277 E HA 0.547 4.897 4.350 0.001 0.000 0.266 277 E C -1.691 174.672 176.600 -0.395 0.000 0.877 277 E CA -0.692 55.537 56.400 -0.284 0.000 0.758 277 E CB 1.295 30.928 29.700 -0.112 0.000 1.170 277 E HN 0.221 nan 8.360 nan 0.000 0.415 278 F N 1.967 122.016 119.950 0.165 0.000 2.482 278 F HA 0.413 4.941 4.527 0.001 0.000 0.331 278 F C 0.287 176.359 175.800 0.454 0.000 1.115 278 F CA -0.696 57.464 58.000 0.266 0.000 0.955 278 F CB 1.828 40.935 39.000 0.178 0.000 1.136 278 F HN 0.307 nan 8.300 nan 0.000 0.452 279 E N 0.971 121.539 120.200 0.613 0.000 2.227 279 E HA 0.280 4.630 4.350 0.001 0.000 0.268 279 E C -1.293 175.412 176.600 0.174 0.000 0.907 279 E CA -1.203 55.467 56.400 0.451 0.000 0.786 279 E CB 2.372 32.229 29.700 0.261 0.000 1.191 279 E HN 0.524 nan 8.360 nan 0.000 0.411 280 N N 0.959 119.444 118.700 -0.358 0.000 2.456 280 N HA -0.014 4.727 4.740 0.001 0.000 0.288 280 N C 0.867 176.243 175.510 -0.223 0.000 1.059 280 N CA -0.131 52.465 53.050 -0.756 0.000 0.946 280 N CB 0.811 38.503 38.487 -1.324 0.000 1.150 280 N HN 0.530 nan 8.380 nan 0.000 0.479 281 E N 2.523 122.650 120.200 -0.121 0.000 2.267 281 E HA -0.245 4.106 4.350 0.001 0.000 0.197 281 E C 0.781 177.324 176.600 -0.095 0.000 0.998 281 E CA 1.070 57.459 56.400 -0.019 0.000 0.830 281 E CB -0.023 29.708 29.700 0.052 0.000 0.751 281 E HN 0.561 nan 8.360 nan 0.000 0.491 282 R N -0.015 120.379 120.500 -0.177 0.000 2.310 282 R HA 0.093 4.434 4.340 0.001 0.000 0.202 282 R C -0.117 175.785 176.300 -0.663 0.000 0.933 282 R CA 0.420 56.307 56.100 -0.354 0.000 1.054 282 R CB 0.144 30.223 30.300 -0.368 0.000 0.985 282 R HN 0.335 nan 8.270 nan 0.000 0.489 283 H N -0.753 118.279 119.070 -0.064 0.000 2.538 283 H HA 0.333 4.890 4.556 0.001 0.000 0.239 283 H C -0.563 174.770 175.328 0.007 0.000 1.401 283 H CA -0.384 55.652 56.048 -0.020 0.000 1.499 283 H CB 1.043 30.804 29.762 -0.002 0.000 1.624 283 H HN 0.123 nan 8.280 nan 0.000 0.524 284 A N 0.000 122.859 122.820 0.065 0.000 2.254 284 A HA 0.000 4.321 4.320 0.001 0.000 0.244 284 A CA 0.000 52.076 52.037 0.064 0.000 0.836 284 A CB 0.000 19.017 19.000 0.029 0.000 0.831 284 A HN 0.000 nan 8.150 nan 0.000 0.486