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 1jx7_1_B DATA FIRST_RESID 202 DATA SEQUENCE QKIVIVANGA PYGSESLFNS LRLAIALREQ ESNLDLRLFL XSDAVTAGLR DATA SEQUENCE GQKPGEGYNI QQXLEILTAQ NVPVKLCKTC TDGRGISTLP LIDGVEIGTL DATA SEQUENCE VELAQWTLSA DKVLTF 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 202 Q C 0.000 175.975 176.000 -0.042 0.000 1.003 202 Q CA 0.000 55.785 55.803 -0.030 0.000 1.022 202 Q CB 0.000 28.723 28.738 -0.026 0.000 1.108 203 K N 4.507 124.880 120.400 -0.045 0.000 2.425 203 K HA 0.571 4.891 4.320 -0.000 0.000 0.259 203 K C -0.756 175.808 176.600 -0.059 0.000 0.978 203 K CA -0.325 55.923 56.287 -0.066 0.000 0.883 203 K CB 1.390 33.849 32.500 -0.069 0.000 1.110 203 K HN 0.431 nan 8.250 nan 0.000 0.436 204 I N 2.825 123.354 120.570 -0.068 0.000 2.441 204 I HA 0.378 4.547 4.170 -0.000 0.000 0.295 204 I C -0.606 175.477 176.117 -0.057 0.000 0.994 204 I CA -1.333 59.941 61.300 -0.044 0.000 1.144 204 I CB 2.039 40.024 38.000 -0.025 0.000 1.314 204 I HN 0.205 nan 8.210 nan 0.000 0.445 205 V N 7.126 127.036 119.914 -0.008 0.000 2.531 205 V HA 0.478 4.598 4.120 -0.000 0.000 0.301 205 V C -0.271 175.883 176.094 0.099 0.000 1.034 205 V CA -0.451 61.875 62.300 0.042 0.000 0.865 205 V CB 2.188 34.084 31.823 0.122 0.000 0.995 205 V HN 0.469 nan 8.190 nan 0.000 0.424 206 I N 5.429 126.084 120.570 0.142 0.000 2.406 206 I HA 0.537 4.707 4.170 -0.000 0.000 0.290 206 I C -0.408 175.850 176.117 0.236 0.000 0.999 206 I CA -0.913 60.499 61.300 0.187 0.000 1.124 206 I CB 2.065 40.185 38.000 0.201 0.000 1.289 206 I HN 0.522 nan 8.210 nan 0.000 0.441 207 V N 3.704 123.748 119.914 0.218 0.000 2.417 207 V HA 0.914 5.034 4.120 -0.000 0.000 0.291 207 V C -0.112 176.110 176.094 0.213 0.000 1.024 207 V CA -0.351 62.095 62.300 0.243 0.000 0.861 207 V CB 1.332 33.276 31.823 0.203 0.000 0.985 207 V HN 0.744 nan 8.190 nan 0.000 0.436 208 A N 3.788 126.728 122.820 0.199 0.000 2.317 208 A HA 0.695 5.015 4.320 -0.000 0.000 0.327 208 A C 0.432 178.091 177.584 0.124 0.000 1.178 208 A CA -0.756 51.379 52.037 0.164 0.000 0.817 208 A CB 1.415 20.486 19.000 0.118 0.000 1.189 208 A HN 0.864 nan 8.150 nan 0.000 0.489 209 N N 1.366 120.133 118.700 0.111 0.000 2.397 209 N HA 0.064 4.804 4.740 -0.000 0.000 0.190 209 N C 0.889 176.440 175.510 0.068 0.000 1.099 209 N CA 0.711 53.811 53.050 0.084 0.000 0.876 209 N CB 0.584 39.118 38.487 0.078 0.000 1.143 209 N HN 0.803 nan 8.380 nan 0.000 0.468 210 G N 0.696 109.541 108.800 0.074 0.000 2.441 210 G HA2 0.428 4.387 3.960 -0.000 0.000 0.243 210 G HA3 0.428 4.387 3.960 -0.000 0.000 0.243 210 G C -0.121 174.805 174.900 0.044 0.000 1.281 210 G CA -0.144 44.994 45.100 0.063 0.000 0.854 210 G HN 0.236 nan 8.290 nan 0.000 0.560 211 A N 4.056 126.903 122.820 0.045 0.000 2.440 211 A HA 0.581 4.901 4.320 -0.000 0.000 0.251 211 A C -1.937 175.663 177.584 0.027 0.000 1.089 211 A CA -1.080 50.979 52.037 0.038 0.000 0.779 211 A CB 0.245 19.275 19.000 0.049 0.000 1.022 211 A HN 0.527 nan 8.150 nan 0.000 0.492 212 P HA 0.169 nan 4.420 nan 0.000 0.265 212 P C -0.346 176.911 177.300 -0.072 0.000 1.193 212 P CA 0.720 63.723 63.100 -0.161 0.000 0.765 212 P CB -0.057 31.509 31.700 -0.223 0.000 0.823 213 Y N 0.819 121.217 120.300 0.162 0.000 4.138 213 Y HA -0.298 4.252 4.550 -0.000 0.000 0.347 213 Y C 1.989 177.916 175.900 0.046 0.000 1.116 213 Y CA 1.967 60.104 58.100 0.061 0.000 2.132 213 Y CB -2.549 35.878 38.460 -0.054 0.000 0.967 213 Y HN 0.527 nan 8.280 nan 0.000 0.470 214 G N -1.496 107.405 108.800 0.168 0.000 2.545 214 G HA2 0.217 4.177 3.960 -0.000 0.000 0.212 214 G HA3 0.217 4.177 3.960 -0.000 0.000 0.212 214 G C 0.493 175.454 174.900 0.103 0.000 1.144 214 G CA 0.810 45.979 45.100 0.115 0.000 0.813 214 G HN 0.367 nan 8.290 nan 0.000 0.531 215 S N -0.200 115.565 115.700 0.108 0.000 2.498 215 S HA 0.295 4.765 4.470 -0.000 0.000 0.317 215 S C 0.716 175.399 174.600 0.138 0.000 1.090 215 S CA -0.471 57.792 58.200 0.105 0.000 1.089 215 S CB 1.806 65.057 63.200 0.085 0.000 0.997 215 S HN 0.356 nan 8.310 nan 0.000 0.470 216 E N 3.406 123.696 120.200 0.149 0.000 2.333 216 E HA -0.090 4.259 4.350 -0.000 0.000 0.198 216 E C 1.684 178.373 176.600 0.148 0.000 1.007 216 E CA 0.989 57.509 56.400 0.201 0.000 0.845 216 E CB -0.015 29.795 29.700 0.183 0.000 0.766 216 E HN 0.648 nan 8.360 nan 0.000 0.507 217 S N 0.263 116.024 115.700 0.102 0.000 2.353 217 S HA -0.159 4.311 4.470 -0.000 0.000 0.222 217 S C 1.841 176.437 174.600 -0.005 0.000 1.035 217 S CA 1.102 59.346 58.200 0.073 0.000 1.025 217 S CB -0.318 62.952 63.200 0.118 0.000 0.902 217 S HN 0.466 nan 8.310 nan 0.000 0.440 218 L N 0.530 121.765 121.223 0.020 0.000 2.083 218 L HA -0.022 4.318 4.340 -0.000 0.000 0.209 218 L C 2.087 178.888 176.870 -0.116 0.000 1.083 218 L CA 2.020 56.842 54.840 -0.030 0.000 0.752 218 L CB -1.404 40.650 42.059 -0.008 0.000 0.899 218 L HN 0.513 nan 8.230 nan 0.000 0.433 219 F N 1.462 121.253 119.950 -0.265 0.000 2.146 219 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 219 F C 2.315 177.874 175.800 -0.403 0.000 1.096 219 F CA 1.615 59.335 58.000 -0.466 0.000 1.275 219 F CB -0.470 38.104 39.000 -0.710 0.000 1.008 219 F HN 0.208 nan 8.300 nan 0.000 0.480 220 N N -0.065 118.297 118.700 -0.563 0.000 2.188 220 N HA -0.176 4.564 4.740 -0.000 0.000 0.184 220 N C 2.199 177.229 175.510 -0.800 0.000 1.018 220 N CA 1.262 53.896 53.050 -0.695 0.000 0.858 220 N CB -0.731 37.490 38.487 -0.444 0.000 0.989 220 N HN 0.341 nan 8.380 nan 0.000 0.426 221 S N 1.208 116.443 115.700 -0.774 0.000 2.365 221 S HA -0.048 4.422 4.470 -0.000 0.000 0.221 221 S C 2.010 176.335 174.600 -0.459 0.000 1.037 221 S CA 0.961 58.707 58.200 -0.756 0.000 1.060 221 S CB -0.335 62.669 63.200 -0.327 0.000 0.974 221 S HN 0.237 nan 8.310 nan 0.000 0.427 222 L N 0.609 121.615 121.223 -0.362 0.000 2.191 222 L HA -0.063 4.277 4.340 -0.000 0.000 0.212 222 L C 2.837 179.516 176.870 -0.320 0.000 1.103 222 L CA 1.097 55.775 54.840 -0.269 0.000 0.769 222 L CB -0.459 41.475 42.059 -0.207 0.000 0.908 222 L HN 0.283 nan 8.230 nan 0.000 0.438 223 R N -0.267 119.937 120.500 -0.492 0.000 2.090 223 R HA -0.086 4.254 4.340 -0.000 0.000 0.228 223 R C 2.317 178.429 176.300 -0.312 0.000 1.110 223 R CA 0.939 56.766 56.100 -0.455 0.000 0.973 223 R CB -0.137 29.765 30.300 -0.663 0.000 0.869 223 R HN 0.333 nan 8.270 nan 0.000 0.440 224 L N 0.182 121.204 121.223 -0.335 0.000 2.005 224 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 224 L C 2.413 179.203 176.870 -0.132 0.000 1.072 224 L CA 1.378 56.091 54.840 -0.212 0.000 0.744 224 L CB -0.507 41.424 42.059 -0.212 0.000 0.895 224 L HN 0.218 nan 8.230 nan 0.000 0.433 225 A N 0.413 123.153 122.820 -0.133 0.000 1.873 225 A HA -0.271 4.048 4.320 -0.000 0.000 0.218 225 A C 2.088 179.625 177.584 -0.078 0.000 1.193 225 A CA 2.032 54.022 52.037 -0.079 0.000 0.629 225 A CB -0.857 18.101 19.000 -0.070 0.000 0.826 225 A HN 0.478 nan 8.150 nan 0.000 0.447 226 I N -0.529 119.981 120.570 -0.100 0.000 2.286 226 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 226 I C 2.934 179.009 176.117 -0.070 0.000 1.115 226 I CA 1.031 62.283 61.300 -0.080 0.000 1.392 226 I CB -0.360 37.586 38.000 -0.091 0.000 1.065 226 I HN 0.411 nan 8.210 nan 0.000 0.418 227 A N 0.957 123.727 122.820 -0.084 0.000 1.854 227 A HA -0.123 4.197 4.320 -0.000 0.000 0.214 227 A C 2.277 179.831 177.584 -0.049 0.000 1.192 227 A CA 1.084 53.081 52.037 -0.067 0.000 0.611 227 A CB -0.866 18.087 19.000 -0.079 0.000 0.832 227 A HN 0.329 nan 8.150 nan 0.000 0.442 228 L N -0.936 120.258 121.223 -0.047 0.000 2.081 228 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 228 L C 2.913 179.763 176.870 -0.033 0.000 1.080 228 L CA 1.264 56.084 54.840 -0.033 0.000 0.754 228 L CB -0.455 41.589 42.059 -0.026 0.000 0.893 228 L HN 0.334 nan 8.230 nan 0.000 0.433 229 R N 0.415 120.892 120.500 -0.038 0.000 2.070 229 R HA -0.159 4.181 4.340 -0.000 0.000 0.233 229 R C 2.094 178.376 176.300 -0.030 0.000 1.137 229 R CA 1.642 57.721 56.100 -0.035 0.000 0.945 229 R CB -0.375 29.903 30.300 -0.037 0.000 0.845 229 R HN 0.501 nan 8.270 nan 0.000 0.430 230 E N -0.057 120.126 120.200 -0.029 0.000 2.031 230 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 230 E C 2.125 178.713 176.600 -0.021 0.000 0.994 230 E CA 0.862 57.247 56.400 -0.024 0.000 0.800 230 E CB -0.060 29.626 29.700 -0.024 0.000 0.752 230 E HN 0.252 nan 8.360 nan 0.000 0.447 231 Q N 0.714 120.501 119.800 -0.022 0.000 1.935 231 Q HA -0.193 4.146 4.340 -0.000 0.000 0.212 231 Q C 0.927 176.917 176.000 -0.018 0.000 1.008 231 Q CA 1.412 57.204 55.803 -0.019 0.000 0.868 231 Q CB -0.395 28.332 28.738 -0.019 0.000 0.946 231 Q HN 0.087 nan 8.270 nan 0.000 0.418 232 E N 0.550 120.738 120.200 -0.020 0.000 2.136 232 E HA 0.118 4.468 4.350 -0.000 0.000 0.246 232 E C 0.571 177.157 176.600 -0.023 0.000 1.017 232 E CA 0.009 56.397 56.400 -0.020 0.000 0.883 232 E CB 0.371 30.059 29.700 -0.020 0.000 1.199 232 E HN 0.164 nan 8.360 nan 0.000 0.447 233 S N 3.571 119.259 115.700 -0.021 0.000 2.374 233 S HA -0.191 4.279 4.470 -0.000 0.000 0.227 233 S C 0.794 175.379 174.600 -0.024 0.000 1.037 233 S CA 1.278 59.465 58.200 -0.022 0.000 1.024 233 S CB -0.172 63.018 63.200 -0.018 0.000 0.861 233 S HN 0.495 nan 8.310 nan 0.000 0.456 234 N N 1.373 120.059 118.700 -0.023 0.000 3.124 234 N HA 0.369 5.109 4.740 -0.000 0.000 0.284 234 N C -1.072 174.420 175.510 -0.030 0.000 1.209 234 N CA 0.091 53.126 53.050 -0.025 0.000 1.149 234 N CB 0.331 38.805 38.487 -0.021 0.000 1.434 234 N HN 0.368 nan 8.380 nan 0.000 0.529 235 L N 0.467 121.668 121.223 -0.036 0.000 2.410 235 L HA 0.383 4.723 4.340 -0.000 0.000 0.270 235 L C -0.991 175.844 176.870 -0.058 0.000 0.983 235 L CA -0.839 53.975 54.840 -0.043 0.000 0.822 235 L CB 1.839 43.874 42.059 -0.039 0.000 1.285 235 L HN 0.117 nan 8.230 nan 0.000 0.409 236 D N 4.949 125.307 120.400 -0.070 0.000 2.483 236 D HA 0.217 4.857 4.640 -0.000 0.000 0.220 236 D C -0.827 175.394 176.300 -0.131 0.000 1.173 236 D CA -0.069 53.870 54.000 -0.102 0.000 0.964 236 D CB 0.365 41.101 40.800 -0.107 0.000 1.046 236 D HN 0.292 nan 8.370 nan 0.000 0.517 237 L N 3.884 125.031 121.223 -0.126 0.000 2.295 237 L HA 0.555 4.895 4.340 -0.000 0.000 0.285 237 L C -0.511 176.242 176.870 -0.195 0.000 1.035 237 L CA -0.287 54.475 54.840 -0.131 0.000 0.806 237 L CB 0.954 42.967 42.059 -0.077 0.000 1.214 237 L HN 0.201 nan 8.230 nan 0.000 0.426 238 R N 4.593 124.934 120.500 -0.265 0.000 2.888 238 R HA 0.811 5.151 4.340 -0.000 0.000 0.266 238 R C -1.526 174.720 176.300 -0.090 0.000 1.020 238 R CA -0.762 55.097 56.100 -0.402 0.000 0.963 238 R CB 1.827 31.405 30.300 -1.202 0.000 1.197 238 R HN 0.552 nan 8.270 nan 0.000 0.481 239 L N 1.618 122.918 121.223 0.128 0.000 2.436 239 L HA 0.534 4.874 4.340 -0.000 0.000 0.268 239 L C -1.427 175.777 176.870 0.558 0.000 0.974 239 L CA -0.644 54.378 54.840 0.304 0.000 0.826 239 L CB 1.859 44.007 42.059 0.149 0.000 1.291 239 L HN 0.498 nan 8.230 nan 0.000 0.406 240 F N 3.746 123.898 119.950 0.337 0.000 2.477 240 F HA 0.629 5.156 4.527 -0.000 0.000 0.335 240 F C -0.677 175.186 175.800 0.105 0.000 1.130 240 F CA -0.348 57.767 58.000 0.191 0.000 0.948 240 F CB 1.227 40.288 39.000 0.101 0.000 1.154 240 F HN 0.217 nan 8.300 nan 0.000 0.439 244 D N 2.479 122.896 120.400 0.028 0.000 2.158 244 D HA -0.081 4.559 4.640 -0.000 0.000 0.197 244 D C 1.809 178.121 176.300 0.021 0.000 0.995 244 D CA 1.442 55.458 54.000 0.027 0.000 0.846 244 D CB -0.508 40.312 40.800 0.034 0.000 0.941 244 D HN 0.450 nan 8.370 nan 0.000 0.456 245 A N 1.050 123.882 122.820 0.021 0.000 2.076 245 A HA -0.127 4.193 4.320 -0.000 0.000 0.220 245 A C 2.521 180.100 177.584 -0.009 0.000 1.160 245 A CA 0.807 52.849 52.037 0.010 0.000 0.653 245 A CB -0.663 18.351 19.000 0.022 0.000 0.801 245 A HN 0.155 nan 8.150 nan 0.000 0.455 246 V N 0.688 120.592 119.914 -0.016 0.000 2.469 246 V HA -0.259 3.861 4.120 -0.000 0.000 0.251 246 V C 2.905 178.987 176.094 -0.020 0.000 1.064 246 V CA 2.335 64.612 62.300 -0.038 0.000 1.066 246 V CB -1.471 30.324 31.823 -0.045 0.000 0.667 246 V HN 0.871 nan 8.190 nan 0.000 0.461 247 T N -1.402 113.152 114.554 -0.000 0.000 2.977 247 T HA -0.068 4.282 4.350 -0.000 0.000 0.271 247 T C 1.786 176.498 174.700 0.021 0.000 1.105 247 T CA 1.137 63.246 62.100 0.015 0.000 1.116 247 T CB -0.355 68.532 68.868 0.032 0.000 0.878 247 T HN 0.479 nan 8.240 nan 0.000 0.509 248 A N 1.466 124.289 122.820 0.005 0.000 2.070 248 A HA 0.294 4.614 4.320 -0.000 0.000 0.220 248 A C 2.455 180.046 177.584 0.012 0.000 1.159 248 A CA 1.108 53.146 52.037 0.001 0.000 0.656 248 A CB -1.234 17.750 19.000 -0.027 0.000 0.800 248 A HN 0.626 nan 8.150 nan 0.000 0.453 249 G N -0.852 107.949 108.800 0.002 0.000 3.026 249 G HA2 0.326 4.286 3.960 -0.000 0.000 0.208 249 G HA3 0.326 4.286 3.960 -0.000 0.000 0.208 249 G C 0.413 175.322 174.900 0.014 0.000 1.169 249 G CA -0.323 44.778 45.100 0.003 0.000 0.788 249 G HN 0.405 nan 8.290 nan 0.000 0.533 250 L N 0.941 122.180 121.223 0.027 0.000 2.380 250 L HA 0.308 4.648 4.340 -0.000 0.000 0.273 250 L C 1.022 177.915 176.870 0.038 0.000 1.138 250 L CA -0.659 54.199 54.840 0.031 0.000 0.832 250 L CB 0.946 43.027 42.059 0.036 0.000 1.124 250 L HN 0.082 nan 8.230 nan 0.000 0.454 251 R N 1.274 121.791 120.500 0.029 0.000 2.707 251 R HA 0.219 4.559 4.340 -0.000 0.000 0.270 251 R C 0.879 177.198 176.300 0.032 0.000 1.083 251 R CA 0.724 56.842 56.100 0.030 0.000 1.182 251 R CB 0.516 30.829 30.300 0.021 0.000 1.084 251 R HN 0.924 nan 8.270 nan 0.000 0.528 252 G N 1.276 110.094 108.800 0.031 0.000 2.147 252 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.244 252 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.244 252 G C -0.189 174.728 174.900 0.029 0.000 1.005 252 G CA -0.005 45.110 45.100 0.025 0.000 0.713 252 G HN 0.585 nan 8.290 nan 0.000 0.515 253 Q N -0.371 119.460 119.800 0.053 0.000 2.281 253 Q HA 0.429 4.769 4.340 -0.000 0.000 0.267 253 Q C 0.013 176.029 176.000 0.027 0.000 1.053 253 Q CA 0.257 56.099 55.803 0.067 0.000 0.905 253 Q CB 0.543 29.377 28.738 0.160 0.000 1.195 253 Q HN 0.077 nan 8.270 nan 0.000 0.398 254 K N 3.770 124.152 120.400 -0.029 0.000 2.602 254 K HA 0.290 4.609 4.320 -0.000 0.000 0.201 254 K C -2.490 174.038 176.600 -0.120 0.000 1.070 254 K CA -1.781 54.474 56.287 -0.052 0.000 1.026 254 K CB 0.580 33.053 32.500 -0.044 0.000 1.534 254 K HN 0.379 nan 8.250 nan 0.000 0.560 255 P HA 0.124 nan 4.420 nan 0.000 0.271 255 P C 0.846 178.041 177.300 -0.176 0.000 1.220 255 P CA -0.145 62.794 63.100 -0.268 0.000 0.768 255 P CB 1.484 33.024 31.700 -0.268 0.000 0.848 256 G N 1.730 110.418 108.800 -0.188 0.000 2.545 256 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.212 256 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.212 256 G C 1.021 175.845 174.900 -0.127 0.000 1.144 256 G CA 0.060 45.083 45.100 -0.128 0.000 0.813 256 G HN 0.578 nan 8.290 nan 0.000 0.531 257 E N 0.730 120.825 120.200 -0.175 0.000 2.148 257 E HA 0.097 4.447 4.350 -0.000 0.000 0.259 257 E C 1.782 178.301 176.600 -0.136 0.000 0.874 257 E CA 1.533 57.832 56.400 -0.168 0.000 1.367 257 E CB -0.587 28.970 29.700 -0.238 0.000 0.891 257 E HN 0.180 nan 8.360 nan 0.000 0.598 258 G N -0.637 108.058 108.800 -0.175 0.000 2.543 258 G HA2 0.093 4.053 3.960 -0.000 0.000 0.202 258 G HA3 0.093 4.053 3.960 -0.000 0.000 0.202 258 G C -0.293 174.586 174.900 -0.036 0.000 1.897 258 G CA 0.219 45.265 45.100 -0.089 0.000 0.726 258 G HN 0.523 nan 8.290 nan 0.000 0.804 259 Y N 1.256 121.518 120.300 -0.062 0.000 2.683 259 Y HA 0.456 5.006 4.550 -0.000 0.000 0.340 259 Y C -0.216 175.757 175.900 0.121 0.000 1.245 259 Y CA -1.103 56.995 58.100 -0.003 0.000 1.485 259 Y CB 0.101 38.456 38.460 -0.173 0.000 1.328 259 Y HN 0.305 nan 8.280 nan 0.000 0.603 260 N N 4.396 123.363 118.700 0.444 0.000 2.483 260 N HA 0.322 5.062 4.740 -0.000 0.000 0.267 260 N C 0.237 175.967 175.510 0.368 0.000 0.998 260 N CA -0.555 52.723 53.050 0.381 0.000 0.918 260 N CB 0.634 39.244 38.487 0.205 0.000 1.215 260 N HN 0.864 nan 8.380 nan 0.000 0.500 261 I N 2.118 122.909 120.570 0.367 0.000 2.361 261 I HA -0.259 3.911 4.170 -0.000 0.000 0.251 261 I C 2.401 178.584 176.117 0.111 0.000 1.133 261 I CA 1.039 62.429 61.300 0.151 0.000 1.413 261 I CB -0.069 37.885 38.000 -0.077 0.000 1.073 261 I HN 0.753 nan 8.210 nan 0.000 0.424 262 Q N 1.029 120.915 119.800 0.143 0.000 2.050 262 Q HA -0.218 4.122 4.340 -0.000 0.000 0.202 262 Q C 1.549 177.596 176.000 0.078 0.000 0.980 262 Q CA 1.125 56.986 55.803 0.095 0.000 0.840 262 Q CB -0.010 28.787 28.738 0.099 0.000 0.898 262 Q HN 0.469 nan 8.270 nan 0.000 0.424 266 E N 1.175 121.387 120.200 0.019 0.000 2.153 266 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 266 E C 1.936 178.543 176.600 0.011 0.000 0.988 266 E CA 1.490 57.900 56.400 0.017 0.000 0.811 266 E CB 0.154 29.868 29.700 0.024 0.000 0.746 266 E HN 0.512 nan 8.360 nan 0.000 0.466 267 I N 0.890 121.465 120.570 0.009 0.000 2.361 267 I HA -0.259 3.910 4.170 -0.000 0.000 0.251 267 I C 2.209 178.322 176.117 -0.007 0.000 1.133 267 I CA 0.930 62.231 61.300 0.002 0.000 1.413 267 I CB -0.110 37.890 38.000 -0.001 0.000 1.073 267 I HN 0.108 nan 8.210 nan 0.000 0.424 268 L N -0.010 121.207 121.223 -0.009 0.000 2.034 268 L HA -0.074 4.266 4.340 -0.000 0.000 0.203 268 L C 1.659 178.525 176.870 -0.007 0.000 1.074 268 L CA 1.190 56.021 54.840 -0.014 0.000 0.748 268 L CB -0.598 41.450 42.059 -0.018 0.000 0.905 268 L HN 0.275 nan 8.230 nan 0.000 0.439 269 T N -1.866 112.689 114.554 0.001 0.000 4.313 269 T HA 0.509 4.859 4.350 -0.000 0.000 0.272 269 T C 0.284 174.987 174.700 0.005 0.000 1.298 269 T CA 0.272 62.375 62.100 0.005 0.000 1.124 269 T CB 0.460 69.335 68.868 0.012 0.000 1.352 269 T HN 0.348 nan 8.240 nan 0.000 1.013 270 A N 1.835 124.655 122.820 0.001 0.000 2.590 270 A HA 0.200 4.520 4.320 -0.000 0.000 0.153 270 A C 1.331 178.913 177.584 -0.003 0.000 1.705 270 A CA -0.336 51.702 52.037 0.001 0.000 1.228 270 A CB 0.242 19.244 19.000 0.003 0.000 1.463 270 A HN 0.531 nan 8.150 nan 0.000 0.425 271 Q N 0.679 120.475 119.800 -0.007 0.000 2.194 271 Q HA 0.246 4.586 4.340 -0.000 0.000 0.214 271 Q C -0.601 175.390 176.000 -0.015 0.000 0.838 271 Q CA -0.292 55.504 55.803 -0.012 0.000 0.972 271 Q CB 0.482 29.210 28.738 -0.016 0.000 1.131 271 Q HN 0.521 nan 8.270 nan 0.000 0.498 272 N N 0.404 119.097 118.700 -0.012 0.000 2.814 272 N HA -0.112 4.628 4.740 -0.000 0.000 0.247 272 N C -1.247 174.249 175.510 -0.024 0.000 1.089 272 N CA 0.394 53.436 53.050 -0.013 0.000 0.682 272 N CB -1.286 37.192 38.487 -0.015 0.000 0.970 272 N HN 0.020 nan 8.380 nan 0.000 0.554 273 V N 1.146 121.047 119.914 -0.022 0.000 2.333 273 V HA 0.311 4.431 4.120 -0.000 0.000 0.274 273 V C -1.816 174.268 176.094 -0.017 0.000 1.028 273 V CA -1.370 60.908 62.300 -0.037 0.000 0.851 273 V CB 1.565 33.368 31.823 -0.034 0.000 1.000 273 V HN -0.016 nan 8.190 nan 0.000 0.456 274 P HA 0.116 nan 4.420 nan 0.000 0.264 274 P C -0.722 176.645 177.300 0.111 0.000 1.193 274 P CA 0.238 63.366 63.100 0.045 0.000 0.763 274 P CB 0.561 32.266 31.700 0.007 0.000 0.810 275 V N 5.371 125.368 119.914 0.140 0.000 2.447 275 V HA 0.297 4.417 4.120 -0.000 0.000 0.292 275 V C -0.022 176.135 176.094 0.105 0.000 1.021 275 V CA -0.560 61.817 62.300 0.129 0.000 0.850 275 V CB 1.505 33.360 31.823 0.053 0.000 1.005 275 V HN 0.391 nan 8.190 nan 0.000 0.426 276 K N 4.730 125.189 120.400 0.098 0.000 2.208 276 K HA 0.747 5.067 4.320 -0.000 0.000 0.247 276 K C -0.980 175.342 176.600 -0.464 0.000 0.953 276 K CA -0.624 55.578 56.287 -0.141 0.000 0.837 276 K CB 2.749 35.166 32.500 -0.138 0.000 1.131 276 K HN 0.484 nan 8.250 nan 0.000 0.431 277 L N 0.951 121.906 121.223 -0.446 0.000 2.333 277 L HA 0.356 4.696 4.340 -0.000 0.000 0.280 277 L C 0.159 176.735 176.870 -0.490 0.000 1.004 277 L CA -1.085 53.486 54.840 -0.447 0.000 0.820 277 L CB 1.934 43.868 42.059 -0.208 0.000 1.247 277 L HN 0.595 nan 8.230 nan 0.000 0.416 278 C N 3.192 122.172 119.300 -0.533 0.000 2.523 278 C HA -0.065 4.395 4.460 -0.000 0.000 0.406 278 C C 1.983 176.928 174.990 -0.074 0.000 1.449 278 C CA 0.015 58.926 59.018 -0.179 0.000 1.588 278 C CB -0.095 27.679 27.740 0.056 0.000 2.514 278 C HN 0.959 nan 8.230 nan 0.000 0.606 279 K N 3.154 123.542 120.400 -0.020 0.000 2.009 279 K HA -0.145 4.175 4.320 -0.000 0.000 0.210 279 K C 2.198 178.795 176.600 -0.004 0.000 1.049 279 K CA 2.862 59.140 56.287 -0.015 0.000 0.929 279 K CB -0.491 32.010 32.500 0.002 0.000 0.714 279 K HN 0.931 nan 8.250 nan 0.000 0.440 280 T N -1.840 112.721 114.554 0.012 0.000 2.881 280 T HA -0.162 4.188 4.350 -0.000 0.000 0.270 280 T C 2.197 176.901 174.700 0.007 0.000 1.068 280 T CA 1.478 63.584 62.100 0.011 0.000 1.131 280 T CB -1.043 67.835 68.868 0.018 0.000 0.871 280 T HN 0.310 nan 8.240 nan 0.000 0.479 281 C N 2.219 121.523 119.300 0.006 0.000 2.486 281 C HA 0.070 4.530 4.460 -0.000 0.000 0.279 281 C C 3.354 178.339 174.990 -0.009 0.000 1.302 281 C CA 0.936 59.955 59.018 0.002 0.000 1.720 281 C CB -1.313 26.428 27.740 0.002 0.000 2.030 281 C HN 0.839 nan 8.230 nan 0.000 0.490 282 T N -0.890 113.650 114.554 -0.022 0.000 2.904 282 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 282 T C 1.218 175.911 174.700 -0.012 0.000 1.059 282 T CA 1.781 63.868 62.100 -0.023 0.000 1.137 282 T CB -0.438 68.408 68.868 -0.037 0.000 0.879 282 T HN 0.344 nan 8.240 nan 0.000 0.467 283 D N 1.596 121.991 120.400 -0.009 0.000 2.144 283 D HA 0.046 4.686 4.640 -0.000 0.000 0.200 283 D C 2.366 178.666 176.300 -0.001 0.000 0.978 283 D CA 1.366 55.363 54.000 -0.004 0.000 0.833 283 D CB -0.814 39.984 40.800 -0.002 0.000 0.961 283 D HN 0.593 nan 8.370 nan 0.000 0.470 284 G N 0.803 109.604 108.800 0.001 0.000 2.403 284 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.216 284 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.216 284 G C 1.342 176.245 174.900 0.004 0.000 1.154 284 G CA 0.050 45.152 45.100 0.004 0.000 0.784 284 G HN 0.242 nan 8.290 nan 0.000 0.538 285 R N 0.599 121.101 120.500 0.004 0.000 2.356 285 R HA 0.219 4.559 4.340 -0.000 0.000 0.234 285 R C 1.290 177.593 176.300 0.004 0.000 0.929 285 R CA 0.383 56.486 56.100 0.006 0.000 1.084 285 R CB -0.185 30.120 30.300 0.007 0.000 1.105 285 R HN 0.292 nan 8.270 nan 0.000 0.515 286 G N 2.208 111.010 108.800 0.002 0.000 2.323 286 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.292 286 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.292 286 G C 0.487 175.388 174.900 0.001 0.000 1.040 286 G CA 0.308 45.409 45.100 0.002 0.000 0.942 286 G HN 0.475 nan 8.290 nan 0.000 0.506 287 I N -0.342 120.227 120.570 -0.002 0.000 4.082 287 I HA 0.024 4.194 4.170 -0.000 0.000 0.337 287 I C 2.273 178.386 176.117 -0.007 0.000 1.352 287 I CA 0.596 61.894 61.300 -0.003 0.000 1.097 287 I CB 0.207 38.205 38.000 -0.004 0.000 1.048 287 I HN 0.193 nan 8.210 nan 0.000 0.393 288 S N 1.088 116.783 115.700 -0.008 0.000 2.370 288 S HA -0.182 4.288 4.470 -0.000 0.000 0.226 288 S C 2.173 176.770 174.600 -0.006 0.000 1.033 288 S CA 2.341 60.535 58.200 -0.010 0.000 1.011 288 S CB -0.363 62.831 63.200 -0.009 0.000 0.852 288 S HN 0.634 nan 8.310 nan 0.000 0.457 289 T N 0.068 114.620 114.554 -0.003 0.000 3.054 289 T HA 0.270 4.620 4.350 -0.000 0.000 0.259 289 T C 0.705 175.405 174.700 0.001 0.000 1.092 289 T CA 0.012 62.111 62.100 -0.001 0.000 1.121 289 T CB -0.464 68.404 68.868 0.000 0.000 0.912 289 T HN 0.152 nan 8.240 nan 0.000 0.489 290 L N 1.680 122.904 121.223 0.001 0.000 2.464 290 L HA 0.343 4.683 4.340 -0.000 0.000 0.264 290 L C -2.252 174.621 176.870 0.004 0.000 1.199 290 L CA -2.279 52.563 54.840 0.003 0.000 0.818 290 L CB -0.328 41.734 42.059 0.005 0.000 1.102 290 L HN -0.049 nan 8.230 nan 0.000 0.473 291 P HA 0.151 nan 4.420 nan 0.000 0.265 291 P C -0.802 176.503 177.300 0.009 0.000 1.222 291 P CA 0.278 63.382 63.100 0.007 0.000 0.767 291 P CB 0.330 32.035 31.700 0.009 0.000 0.801 292 L N 3.651 124.878 121.223 0.007 0.000 2.352 292 L HA 0.456 4.796 4.340 -0.000 0.000 0.269 292 L C 1.044 177.921 176.870 0.011 0.000 1.034 292 L CA -1.324 53.520 54.840 0.007 0.000 0.806 292 L CB 0.827 42.885 42.059 -0.000 0.000 1.244 292 L HN 0.236 nan 8.230 nan 0.000 0.447 293 I N 1.148 121.726 120.570 0.013 0.000 3.094 293 I HA -0.163 4.007 4.170 -0.000 0.000 0.291 293 I C 1.352 177.478 176.117 0.014 0.000 1.250 293 I CA 0.203 61.513 61.300 0.017 0.000 1.401 293 I CB 0.337 38.349 38.000 0.020 0.000 1.343 293 I HN 0.721 nan 8.210 nan 0.000 0.599 294 D N 4.139 124.548 120.400 0.015 0.000 2.286 294 D HA -0.194 4.445 4.640 -0.000 0.000 0.197 294 D C 1.684 177.994 176.300 0.016 0.000 1.015 294 D CA 2.146 56.154 54.000 0.014 0.000 0.871 294 D CB -0.406 40.402 40.800 0.014 0.000 1.044 294 D HN 0.836 nan 8.370 nan 0.000 0.459 295 G N 0.244 109.055 108.800 0.017 0.000 3.061 295 G HA2 0.154 4.114 3.960 -0.000 0.000 0.208 295 G HA3 0.154 4.114 3.960 -0.000 0.000 0.208 295 G C 0.365 175.281 174.900 0.026 0.000 1.175 295 G CA -0.079 45.034 45.100 0.022 0.000 0.812 295 G HN 0.084 nan 8.290 nan 0.000 0.523 296 V N 0.793 120.718 119.914 0.019 0.000 2.465 296 V HA 0.396 4.516 4.120 -0.000 0.000 0.279 296 V C -0.169 175.929 176.094 0.007 0.000 1.045 296 V CA -0.462 61.845 62.300 0.012 0.000 0.938 296 V CB 1.219 33.043 31.823 0.001 0.000 0.986 296 V HN 0.362 nan 8.190 nan 0.000 0.467 297 E N 3.636 123.839 120.200 0.003 0.000 2.416 297 E HA 0.561 4.911 4.350 -0.000 0.000 0.273 297 E C -1.172 175.404 176.600 -0.041 0.000 0.935 297 E CA -1.045 55.353 56.400 -0.003 0.000 0.784 297 E CB 2.797 32.511 29.700 0.024 0.000 1.301 297 E HN 0.458 nan 8.360 nan 0.000 0.454 298 I N 1.328 121.874 120.570 -0.040 0.000 2.529 298 I HA 0.357 4.527 4.170 -0.000 0.000 0.284 298 I C 0.599 176.678 176.117 -0.063 0.000 1.082 298 I CA 0.276 61.535 61.300 -0.067 0.000 1.406 298 I CB 0.852 38.827 38.000 -0.041 0.000 1.405 298 I HN 0.531 nan 8.210 nan 0.000 0.548 299 G N 3.240 111.972 108.800 -0.113 0.000 2.798 299 G HA2 0.712 4.671 3.960 -0.000 0.000 0.286 299 G HA3 0.712 4.671 3.960 -0.000 0.000 0.286 299 G C -0.862 174.073 174.900 0.059 0.000 1.389 299 G CA -0.422 44.656 45.100 -0.037 0.000 0.894 299 G HN 0.557 nan 8.290 nan 0.000 0.488 300 T N -2.087 112.551 114.554 0.140 0.000 2.940 300 T HA 0.451 4.801 4.350 -0.000 0.000 0.288 300 T C 1.128 175.884 174.700 0.094 0.000 1.045 300 T CA -0.506 61.668 62.100 0.123 0.000 1.018 300 T CB 1.595 70.470 68.868 0.012 0.000 1.151 300 T HN 0.652 nan 8.240 nan 0.000 0.529 301 L N 1.549 122.773 121.223 0.002 0.000 2.141 301 L HA 0.096 4.436 4.340 -0.000 0.000 0.209 301 L C 2.338 179.055 176.870 -0.256 0.000 1.094 301 L CA 1.519 56.256 54.840 -0.172 0.000 0.763 301 L CB -0.921 41.089 42.059 -0.083 0.000 0.908 301 L HN 0.680 nan 8.230 nan 0.000 0.437 302 V N -0.056 119.762 119.914 -0.159 0.000 2.343 302 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 302 V C 2.602 178.569 176.094 -0.212 0.000 1.051 302 V CA 2.045 64.256 62.300 -0.149 0.000 1.036 302 V CB -0.679 31.092 31.823 -0.087 0.000 0.654 302 V HN 0.619 nan 8.190 nan 0.000 0.451 303 E N -0.134 119.904 120.200 -0.270 0.000 2.072 303 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 303 E C 2.289 178.469 176.600 -0.699 0.000 0.985 303 E CA 1.005 57.167 56.400 -0.397 0.000 0.801 303 E CB -0.132 29.333 29.700 -0.391 0.000 0.750 303 E HN 0.449 nan 8.360 nan 0.000 0.452 304 L N 0.775 121.465 121.223 -0.889 0.000 2.079 304 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 304 L C 2.239 178.827 176.870 -0.469 0.000 1.081 304 L CA 2.087 56.293 54.840 -1.056 0.000 0.752 304 L CB -1.083 40.002 42.059 -1.623 0.000 0.896 304 L HN 0.224 nan 8.230 nan 0.000 0.433 305 A N -0.580 122.038 122.820 -0.338 0.000 1.873 305 A HA -0.259 4.061 4.320 -0.000 0.000 0.215 305 A C 2.120 179.655 177.584 -0.082 0.000 1.186 305 A CA 1.521 53.456 52.037 -0.169 0.000 0.616 305 A CB -0.550 18.370 19.000 -0.134 0.000 0.823 305 A HN 0.580 nan 8.150 nan 0.000 0.442 306 Q N -1.482 118.269 119.800 -0.082 0.000 2.077 306 Q HA -0.252 4.088 4.340 -0.000 0.000 0.206 306 Q C 1.951 178.054 176.000 0.172 0.000 0.989 306 Q CA 1.978 57.799 55.803 0.029 0.000 0.853 306 Q CB -0.246 28.512 28.738 0.033 0.000 0.907 306 Q HN 0.868 nan 8.270 nan 0.000 0.418 307 W N 0.122 121.385 121.300 -0.062 0.000 2.355 307 W HA -0.125 4.534 4.660 -0.000 0.000 0.309 307 W C 2.377 178.866 176.519 -0.050 0.000 1.206 307 W CA 1.333 58.652 57.345 -0.045 0.000 1.284 307 W CB -1.212 28.222 29.460 -0.043 0.000 1.145 307 W HN 0.132 nan 8.180 nan 0.000 0.502 308 T N 1.097 115.751 114.554 0.168 0.000 2.652 308 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 308 T C 2.096 176.823 174.700 0.045 0.000 1.039 308 T CA 1.605 63.747 62.100 0.069 0.000 1.153 308 T CB -0.723 68.145 68.868 0.001 0.000 0.863 308 T HN 0.006 nan 8.240 nan 0.000 0.428 309 L N 0.605 121.850 121.223 0.035 0.000 2.201 309 L HA -0.042 4.298 4.340 -0.000 0.000 0.212 309 L C 2.727 179.615 176.870 0.029 0.000 1.105 309 L CA 0.855 55.709 54.840 0.022 0.000 0.775 309 L CB -0.293 41.774 42.059 0.013 0.000 0.913 309 L HN 0.253 nan 8.230 nan 0.000 0.440 310 S N -0.793 114.937 115.700 0.051 0.000 2.458 310 S HA 0.192 4.662 4.470 -0.000 0.000 0.223 310 S C 1.099 175.710 174.600 0.018 0.000 1.019 310 S CA 0.258 58.481 58.200 0.039 0.000 0.937 310 S CB 0.028 63.264 63.200 0.060 0.000 0.788 310 S HN 0.314 nan 8.310 nan 0.000 0.511 311 A N 1.344 124.178 122.820 0.024 0.000 2.406 311 A HA 0.280 4.600 4.320 -0.000 0.000 0.243 311 A C 0.640 178.222 177.584 -0.004 0.000 1.082 311 A CA -0.056 51.981 52.037 0.000 0.000 0.786 311 A CB 0.131 19.139 19.000 0.013 0.000 1.029 311 A HN 0.454 nan 8.150 nan 0.000 0.495 312 D N 0.107 120.500 120.400 -0.013 0.000 2.262 312 D HA 0.086 4.726 4.640 -0.000 0.000 0.212 312 D C -0.044 176.249 176.300 -0.011 0.000 0.964 312 D CA 1.200 55.193 54.000 -0.012 0.000 0.875 312 D CB 0.254 41.044 40.800 -0.016 0.000 0.996 312 D HN 0.517 nan 8.370 nan 0.000 0.497 313 K N 0.941 121.334 120.400 -0.012 0.000 2.541 313 K HA 0.462 4.782 4.320 -0.000 0.000 0.250 313 K C -1.280 175.316 176.600 -0.006 0.000 0.950 313 K CA -0.457 55.823 56.287 -0.011 0.000 0.805 313 K CB 3.403 35.896 32.500 -0.011 0.000 1.166 313 K HN -0.257 nan 8.250 nan 0.000 0.430 314 V N 4.998 124.907 119.914 -0.009 0.000 2.334 314 V HA 0.387 4.507 4.120 -0.000 0.000 0.281 314 V C -0.289 175.788 176.094 -0.030 0.000 1.016 314 V CA -0.881 61.419 62.300 0.000 0.000 0.832 314 V CB 0.998 32.825 31.823 0.007 0.000 0.999 314 V HN 0.579 nan 8.190 nan 0.000 0.439 315 L N 4.880 126.088 121.223 -0.025 0.000 2.295 315 L HA 0.674 5.014 4.340 -0.000 0.000 0.285 315 L C 0.339 177.114 176.870 -0.158 0.000 1.035 315 L CA -0.357 54.411 54.840 -0.121 0.000 0.806 315 L CB 1.857 43.886 42.059 -0.050 0.000 1.214 315 L HN 0.724 nan 8.230 nan 0.000 0.426 316 T N -0.763 113.602 114.554 -0.315 0.000 2.791 316 T HA 0.667 5.017 4.350 -0.000 0.000 0.288 316 T C -0.500 173.957 174.700 -0.405 0.000 0.999 316 T CA -0.474 61.492 62.100 -0.224 0.000 0.952 316 T CB 0.741 69.538 68.868 -0.119 0.000 0.938 316 T HN 0.145 nan 8.240 nan 0.000 0.444 317 F N 0.000 119.963 119.950 0.022 0.000 2.286 317 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 317 F CA 0.000 58.007 58.000 0.012 0.000 1.383 317 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 317 F HN 0.000 nan 8.300 nan 0.000 0.574