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 2voy_1_F DATA FIRST_RESID 214 DATA SEQUENCE EAIKKLVGLQ AKTAVVIRDG KEIAVPVEEV AVGDIVIVRP GEKIPVDGVV DATA SEQUENCE VEGESYVDES MISGEPVPVL KSKGDEVFGA TINNTGVLKI RATRVGGETL DATA SEQUENCE LAQIVKLVED AMG 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 214 E HA 0.000 nan 4.350 nan 0.000 0.291 214 E C 0.000 176.598 176.600 -0.003 0.000 1.382 214 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 214 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 215 A N 3.847 126.665 122.820 -0.004 0.000 5.236 215 A HA -0.332 3.989 4.320 0.000 0.000 0.326 215 A C 1.438 179.019 177.584 -0.005 0.000 1.825 215 A CA 1.765 53.799 52.037 -0.006 0.000 0.710 215 A CB -1.941 17.056 19.000 -0.006 0.000 1.383 215 A HN 0.737 nan 8.150 nan 0.000 0.386 216 I N 0.313 120.880 120.570 -0.005 0.000 2.286 216 I HA -0.111 4.059 4.170 0.000 0.000 0.245 216 I C 2.396 178.512 176.117 -0.002 0.000 1.104 216 I CA 2.294 63.591 61.300 -0.004 0.000 1.397 216 I CB -1.323 36.675 38.000 -0.004 0.000 1.072 216 I HN 0.693 nan 8.210 nan 0.000 0.417 217 K N 1.081 121.480 120.400 -0.001 0.000 2.097 217 K HA -0.219 4.101 4.320 0.000 0.000 0.206 217 K C 2.175 178.776 176.600 0.001 0.000 1.049 217 K CA 1.358 57.645 56.287 0.000 0.000 0.933 217 K CB 0.047 32.547 32.500 0.000 0.000 0.717 217 K HN 0.096 nan 8.250 nan 0.000 0.442 218 K N 0.711 121.111 120.400 0.000 0.000 2.057 218 K HA -0.115 4.205 4.320 0.000 0.000 0.207 218 K C 2.016 178.617 176.600 0.002 0.000 1.049 218 K CA 1.034 57.322 56.287 0.001 0.000 0.931 218 K CB -0.020 32.480 32.500 -0.000 0.000 0.714 218 K HN 0.099 nan 8.250 nan 0.000 0.440 219 L N 0.448 121.671 121.223 0.001 0.000 1.989 219 L HA -0.217 4.123 4.340 0.000 0.000 0.211 219 L C 2.354 179.227 176.870 0.005 0.000 1.071 219 L CA 1.160 56.001 54.840 0.002 0.000 0.749 219 L CB -0.486 41.572 42.059 -0.002 0.000 0.890 219 L HN 0.065 nan 8.230 nan 0.000 0.431 220 V N 0.250 120.167 119.914 0.005 0.000 2.282 220 V HA -0.272 3.848 4.120 0.000 0.000 0.249 220 V C 2.568 178.666 176.094 0.007 0.000 1.057 220 V CA 2.090 64.394 62.300 0.006 0.000 1.032 220 V CB -1.412 30.414 31.823 0.005 0.000 0.645 220 V HN 0.619 nan 8.190 nan 0.000 0.447 221 G N -0.620 108.184 108.800 0.006 0.000 2.470 221 G HA2 -0.156 3.804 3.960 0.000 0.000 0.220 221 G HA3 -0.156 3.804 3.960 0.000 0.000 0.220 221 G C 1.453 176.358 174.900 0.008 0.000 1.121 221 G CA 0.531 45.635 45.100 0.006 0.000 0.766 221 G HN 0.510 nan 8.290 nan 0.000 0.553 222 L N -0.327 120.902 121.223 0.009 0.000 2.492 222 L HA 0.135 4.475 4.340 0.000 0.000 0.223 222 L C 1.304 178.183 176.870 0.016 0.000 1.132 222 L CA -0.066 54.781 54.840 0.012 0.000 0.850 222 L CB -0.177 41.890 42.059 0.012 0.000 0.966 222 L HN 0.258 nan 8.230 nan 0.000 0.454 223 Q N 0.869 120.678 119.800 0.015 0.000 2.361 223 Q HA 0.255 4.595 4.340 0.000 0.000 0.276 223 Q C 0.385 176.395 176.000 0.017 0.000 1.022 223 Q CA -0.333 55.481 55.803 0.018 0.000 0.898 223 Q CB 0.958 29.706 28.738 0.017 0.000 1.246 223 Q HN 0.283 nan 8.270 nan 0.000 0.410 224 A N 2.535 125.366 122.820 0.018 0.000 2.466 224 A HA 0.014 4.334 4.320 0.000 0.000 0.238 224 A C 0.303 177.895 177.584 0.012 0.000 1.074 224 A CA 0.158 52.204 52.037 0.015 0.000 0.774 224 A CB 0.373 19.382 19.000 0.016 0.000 1.015 224 A HN 0.849 nan 8.150 nan 0.000 0.498 225 K N -0.462 119.944 120.400 0.010 0.000 2.367 225 K HA 0.119 4.439 4.320 0.000 0.000 0.195 225 K C 0.222 176.826 176.600 0.007 0.000 1.060 225 K CA 1.076 57.367 56.287 0.008 0.000 1.022 225 K CB 0.517 33.021 32.500 0.007 0.000 0.894 225 K HN 0.897 nan 8.250 nan 0.000 0.540 226 T N -1.904 112.654 114.554 0.007 0.000 2.883 226 T HA 0.814 5.164 4.350 0.000 0.000 0.296 226 T C -1.067 173.636 174.700 0.005 0.000 1.117 226 T CA -1.028 61.076 62.100 0.005 0.000 1.006 226 T CB 2.324 71.195 68.868 0.005 0.000 1.191 226 T HN 0.004 nan 8.240 nan 0.000 0.508 227 A N 0.673 123.495 122.820 0.003 0.000 2.566 227 A HA 0.793 5.113 4.320 0.000 0.000 0.292 227 A C -1.288 176.297 177.584 0.001 0.000 1.112 227 A CA -0.859 51.179 52.037 0.002 0.000 0.707 227 A CB 1.813 20.814 19.000 0.001 0.000 1.302 227 A HN 1.006 nan 8.150 nan 0.000 0.409 228 V N 1.680 121.594 119.914 -0.000 0.000 2.378 228 V HA 0.556 4.676 4.120 0.000 0.000 0.288 228 V C 0.087 176.179 176.094 -0.003 0.000 1.016 228 V CA -0.430 61.869 62.300 -0.001 0.000 0.840 228 V CB 1.006 32.829 31.823 -0.001 0.000 0.994 228 V HN 1.101 nan 8.190 nan 0.000 0.431 229 V N 3.381 123.293 119.914 -0.004 0.000 2.850 229 V HA 0.689 4.809 4.120 0.000 0.000 0.315 229 V C -0.347 175.744 176.094 -0.005 0.000 1.064 229 V CA -0.871 61.425 62.300 -0.005 0.000 0.979 229 V CB 2.095 33.914 31.823 -0.005 0.000 1.039 229 V HN 0.634 nan 8.190 nan 0.000 0.452 230 I N 2.911 123.477 120.570 -0.007 0.000 2.354 230 I HA 0.608 4.778 4.170 0.000 0.000 0.286 230 I C 0.117 176.230 176.117 -0.006 0.000 1.007 230 I CA -0.309 60.987 61.300 -0.006 0.000 1.167 230 I CB 1.123 39.119 38.000 -0.007 0.000 1.320 230 I HN 0.627 nan 8.210 nan 0.000 0.458 231 R N 4.913 125.410 120.500 -0.005 0.000 2.628 231 R HA 0.312 4.652 4.340 0.000 0.000 0.288 231 R C -0.959 175.338 176.300 -0.004 0.000 0.980 231 R CA -0.905 55.192 56.100 -0.005 0.000 0.891 231 R CB 1.738 32.035 30.300 -0.004 0.000 1.188 231 R HN 0.541 nan 8.270 nan 0.000 0.450 232 D N 1.525 121.923 120.400 -0.004 0.000 2.772 232 D HA -0.174 4.466 4.640 0.000 0.000 0.233 232 D C 0.816 177.114 176.300 -0.004 0.000 1.143 232 D CA 1.918 55.915 54.000 -0.004 0.000 0.700 232 D CB -0.937 39.861 40.800 -0.003 0.000 1.076 232 D HN 1.094 nan 8.370 nan 0.000 0.430 233 G N -0.118 108.680 108.800 -0.004 0.000 2.168 233 G HA2 -0.363 3.597 3.960 0.000 0.000 0.263 233 G HA3 -0.363 3.597 3.960 0.000 0.000 0.263 233 G C 0.242 175.140 174.900 -0.004 0.000 0.977 233 G CA 1.210 46.307 45.100 -0.004 0.000 0.659 233 G HN 0.806 nan 8.290 nan 0.000 0.533 234 K N -0.178 120.220 120.400 -0.004 0.000 2.435 234 K HA 0.666 4.986 4.320 0.000 0.000 0.251 234 K C -0.573 176.025 176.600 -0.003 0.000 0.954 234 K CA -1.058 55.227 56.287 -0.003 0.000 0.820 234 K CB 1.957 34.455 32.500 -0.002 0.000 1.292 234 K HN 0.136 nan 8.250 nan 0.000 0.436 235 E N 1.939 122.137 120.200 -0.003 0.000 2.360 235 E HA 0.231 4.581 4.350 0.000 0.000 0.269 235 E C -0.578 176.021 176.600 -0.002 0.000 1.022 235 E CA -0.132 56.267 56.400 -0.003 0.000 0.887 235 E CB 0.790 30.489 29.700 -0.002 0.000 0.990 235 E HN 0.361 nan 8.360 nan 0.000 0.426 236 I N 1.905 122.474 120.570 -0.002 0.000 2.499 236 I HA 0.323 4.493 4.170 0.000 0.000 0.288 236 I C -0.431 175.685 176.117 -0.001 0.000 1.048 236 I CA -0.949 60.351 61.300 -0.001 0.000 1.062 236 I CB 1.957 39.956 38.000 -0.002 0.000 1.238 236 I HN 0.468 nan 8.210 nan 0.000 0.426 237 A N 6.673 129.493 122.820 -0.000 0.000 2.404 237 A HA 0.668 4.988 4.320 0.000 0.000 0.273 237 A C -0.137 177.447 177.584 0.001 0.000 1.144 237 A CA -0.289 51.748 52.037 0.000 0.000 0.806 237 A CB 0.279 19.280 19.000 0.001 0.000 1.080 237 A HN 0.656 nan 8.150 nan 0.000 0.509 238 V N 0.314 120.228 119.914 0.001 0.000 2.962 238 V HA 0.785 4.905 4.120 0.000 0.000 0.313 238 V C -2.901 173.194 176.094 0.002 0.000 1.099 238 V CA -2.725 59.576 62.300 0.001 0.000 0.971 238 V CB 1.787 33.610 31.823 0.000 0.000 1.028 238 V HN 0.676 nan 8.190 nan 0.000 0.430 239 P HA 0.070 nan 4.420 nan 0.000 0.267 239 P C 0.905 178.207 177.300 0.003 0.000 1.200 239 P CA 0.274 63.376 63.100 0.003 0.000 0.772 239 P CB 1.323 33.025 31.700 0.003 0.000 0.855 240 V N 2.396 122.312 119.914 0.004 0.000 2.568 240 V HA -0.252 3.868 4.120 0.000 0.000 0.253 240 V C 1.845 177.941 176.094 0.004 0.000 1.072 240 V CA 2.081 64.383 62.300 0.005 0.000 1.084 240 V CB -1.073 30.755 31.823 0.007 0.000 0.676 240 V HN 0.463 nan 8.190 nan 0.000 0.469 241 E N 0.116 120.319 120.200 0.004 0.000 2.333 241 E HA -0.181 4.169 4.350 0.000 0.000 0.198 241 E C 2.020 178.622 176.600 0.003 0.000 1.007 241 E CA 1.235 57.638 56.400 0.004 0.000 0.845 241 E CB -0.150 29.552 29.700 0.004 0.000 0.766 241 E HN 0.729 nan 8.360 nan 0.000 0.507 242 E N -0.027 120.174 120.200 0.002 0.000 2.478 242 E HA 0.027 4.377 4.350 0.000 0.000 0.194 242 E C -0.215 176.385 176.600 -0.000 0.000 1.045 242 E CA -0.077 56.323 56.400 0.001 0.000 0.868 242 E CB 0.541 30.242 29.700 0.000 0.000 0.885 242 E HN 0.019 nan 8.360 nan 0.000 0.505 243 V N 1.949 121.863 119.914 -0.000 0.000 2.572 243 V HA 0.215 4.335 4.120 0.000 0.000 0.291 243 V C 0.314 176.407 176.094 -0.002 0.000 1.039 243 V CA -0.229 62.070 62.300 -0.002 0.000 1.055 243 V CB 0.958 32.780 31.823 -0.002 0.000 0.969 243 V HN 0.113 nan 8.190 nan 0.000 0.482 244 A N 4.693 127.510 122.820 -0.004 0.000 2.320 244 A HA 0.753 5.073 4.320 0.000 0.000 0.334 244 A C -0.276 177.303 177.584 -0.007 0.000 1.147 244 A CA -0.658 51.376 52.037 -0.005 0.000 0.820 244 A CB 1.236 20.234 19.000 -0.004 0.000 1.218 244 A HN 0.622 nan 8.150 nan 0.000 0.482 245 V N 1.323 121.233 119.914 -0.007 0.000 2.720 245 V HA 0.340 4.460 4.120 0.000 0.000 0.307 245 V C 1.666 177.754 176.094 -0.011 0.000 1.071 245 V CA 2.197 64.491 62.300 -0.010 0.000 1.199 245 V CB 0.215 32.033 31.823 -0.008 0.000 0.900 245 V HN 2.036 nan 8.190 nan 0.000 0.494 246 G N 3.449 112.240 108.800 -0.015 0.000 2.258 246 G HA2 -0.203 3.757 3.960 0.000 0.000 0.233 246 G HA3 -0.203 3.757 3.960 0.000 0.000 0.233 246 G C 0.114 175.005 174.900 -0.015 0.000 1.006 246 G CA 0.107 45.198 45.100 -0.015 0.000 0.620 246 G HN 0.666 nan 8.290 nan 0.000 0.511 247 D N 1.235 121.627 120.400 -0.014 0.000 2.472 247 D HA 0.295 4.935 4.640 0.000 0.000 0.237 247 D C 0.845 177.135 176.300 -0.016 0.000 1.141 247 D CA 0.184 54.176 54.000 -0.013 0.000 0.875 247 D CB 0.480 41.274 40.800 -0.011 0.000 1.192 247 D HN 0.141 nan 8.370 nan 0.000 0.450 248 I N 3.314 123.876 120.570 -0.014 0.000 2.312 248 I HA 0.077 4.247 4.170 0.000 0.000 0.291 248 I C 0.494 176.603 176.117 -0.014 0.000 1.031 248 I CA -0.647 60.643 61.300 -0.016 0.000 1.293 248 I CB 0.567 38.558 38.000 -0.015 0.000 1.403 248 I HN 0.017 nan 8.210 nan 0.000 0.484 249 V N 6.153 126.057 119.914 -0.016 0.000 2.547 249 V HA 0.636 4.756 4.120 0.000 0.000 0.299 249 V C -0.327 175.759 176.094 -0.013 0.000 1.040 249 V CA -0.765 61.527 62.300 -0.013 0.000 0.913 249 V CB 2.365 34.180 31.823 -0.013 0.000 0.992 249 V HN 0.616 nan 8.190 nan 0.000 0.449 250 I N 4.602 125.167 120.570 -0.009 0.000 2.377 250 I HA 0.684 4.854 4.170 0.000 0.000 0.293 250 I C -1.009 175.105 176.117 -0.005 0.000 0.987 250 I CA -0.693 60.602 61.300 -0.008 0.000 1.185 250 I CB 1.681 39.678 38.000 -0.006 0.000 1.341 250 I HN 0.629 nan 8.210 nan 0.000 0.455 251 V N 7.350 127.261 119.914 -0.005 0.000 2.443 251 V HA 0.489 4.609 4.120 0.000 0.000 0.293 251 V C -0.053 176.043 176.094 0.002 0.000 1.021 251 V CA -0.764 61.536 62.300 -0.000 0.000 0.848 251 V CB 1.530 33.353 31.823 -0.000 0.000 0.998 251 V HN 0.707 nan 8.190 nan 0.000 0.424 252 R N 4.604 125.107 120.500 0.005 0.000 2.577 252 R HA 0.491 4.831 4.340 0.000 0.000 0.269 252 R C -2.586 173.721 176.300 0.012 0.000 1.084 252 R CA -1.831 54.273 56.100 0.008 0.000 1.163 252 R CB 0.298 30.602 30.300 0.007 0.000 1.100 252 R HN 0.400 nan 8.270 nan 0.000 0.547 253 P HA 0.023 nan 4.420 nan 0.000 0.264 253 P C 0.267 177.579 177.300 0.020 0.000 1.183 253 P CA 1.125 64.238 63.100 0.022 0.000 0.763 253 P CB 0.600 32.314 31.700 0.023 0.000 0.807 254 G N 1.347 110.161 108.800 0.023 0.000 2.199 254 G HA2 -0.257 3.703 3.960 0.000 0.000 0.254 254 G HA3 -0.257 3.703 3.960 0.000 0.000 0.254 254 G C 0.182 175.093 174.900 0.019 0.000 0.982 254 G CA 0.031 45.143 45.100 0.021 0.000 0.632 254 G HN 0.632 nan 8.290 nan 0.000 0.529 255 E N 0.578 120.789 120.200 0.018 0.000 2.283 255 E HA 0.524 4.874 4.350 0.000 0.000 0.271 255 E C 0.239 176.850 176.600 0.019 0.000 1.031 255 E CA -0.829 55.580 56.400 0.016 0.000 0.868 255 E CB 0.624 30.331 29.700 0.012 0.000 1.094 255 E HN 0.213 nan 8.360 nan 0.000 0.401 256 K N 3.723 124.134 120.400 0.019 0.000 2.368 256 K HA 0.124 4.444 4.320 0.000 0.000 0.282 256 K C -0.310 176.302 176.600 0.021 0.000 1.035 256 K CA -0.228 56.073 56.287 0.022 0.000 0.973 256 K CB 0.377 32.889 32.500 0.021 0.000 0.957 256 K HN 0.462 nan 8.250 nan 0.000 0.474 257 I N 8.539 129.124 120.570 0.026 0.000 2.517 257 I HA 0.018 4.188 4.170 0.000 0.000 0.285 257 I C -1.279 174.851 176.117 0.022 0.000 1.106 257 I CA -1.460 59.852 61.300 0.020 0.000 1.402 257 I CB 1.021 39.035 38.000 0.023 0.000 1.399 257 I HN 0.658 nan 8.210 nan 0.000 0.535 258 P HA -0.009 nan 4.420 nan 0.000 0.226 258 P C 0.087 177.397 177.300 0.016 0.000 1.161 258 P CA 0.794 63.903 63.100 0.015 0.000 0.804 258 P CB 0.332 32.036 31.700 0.008 0.000 0.829 259 V N -4.082 115.838 119.914 0.009 0.000 3.181 259 V HA 0.570 4.690 4.120 0.000 0.000 0.308 259 V C -1.158 174.931 176.094 -0.008 0.000 1.214 259 V CA -1.259 61.045 62.300 0.007 0.000 1.053 259 V CB 1.530 33.351 31.823 -0.003 0.000 1.069 259 V HN -0.330 nan 8.190 nan 0.000 0.441 260 D N 0.943 121.336 120.400 -0.011 0.000 2.382 260 D HA 0.698 5.338 4.640 0.000 0.000 0.245 260 D C 0.411 176.640 176.300 -0.119 0.000 1.120 260 D CA 1.284 55.232 54.000 -0.087 0.000 0.890 260 D CB 1.415 42.179 40.800 -0.059 0.000 1.201 260 D HN 1.252 nan 8.370 nan 0.000 0.433 261 G N -0.696 107.988 108.800 -0.194 0.000 2.490 261 G HA2 0.467 4.427 3.960 0.000 0.000 0.308 261 G HA3 0.467 4.427 3.960 0.000 0.000 0.308 261 G C -1.748 173.048 174.900 -0.173 0.000 1.286 261 G CA -0.559 44.452 45.100 -0.147 0.000 0.825 261 G HN 0.351 nan 8.290 nan 0.000 0.479 262 V N 0.421 120.265 119.914 -0.117 0.000 2.540 262 V HA 0.475 4.595 4.120 0.000 0.000 0.302 262 V C 0.328 176.375 176.094 -0.079 0.000 1.035 262 V CA -0.734 61.503 62.300 -0.104 0.000 0.873 262 V CB 1.596 33.371 31.823 -0.079 0.000 0.992 262 V HN 0.667 nan 8.190 nan 0.000 0.428 263 V N 5.830 125.698 119.914 -0.077 0.000 2.540 263 V HA 0.016 4.136 4.120 0.000 0.000 0.297 263 V C 1.171 177.236 176.094 -0.048 0.000 1.024 263 V CA 0.940 63.204 62.300 -0.060 0.000 1.105 263 V CB 1.104 32.891 31.823 -0.060 0.000 0.938 263 V HN 0.876 nan 8.190 nan 0.000 0.482 264 V N 1.259 121.149 119.914 -0.040 0.000 3.523 264 V HA 0.447 4.567 4.120 0.000 0.000 0.255 264 V C 0.479 176.556 176.094 -0.028 0.000 1.226 264 V CA 0.499 62.780 62.300 -0.033 0.000 1.092 264 V CB 0.199 32.005 31.823 -0.029 0.000 0.817 264 V HN 0.843 nan 8.190 nan 0.000 0.458 265 E N -0.313 119.869 120.200 -0.029 0.000 2.335 265 E HA 0.540 4.890 4.350 0.000 0.000 0.280 265 E C -0.293 176.290 176.600 -0.028 0.000 0.918 265 E CA 0.167 56.552 56.400 -0.026 0.000 0.765 265 E CB 1.805 31.493 29.700 -0.020 0.000 1.218 265 E HN 0.850 nan 8.360 nan 0.000 0.425 266 G N 2.598 111.381 108.800 -0.028 0.000 2.603 266 G HA2 -0.066 3.894 3.960 0.000 0.000 0.686 266 G HA3 -0.066 3.894 3.960 0.000 0.000 0.686 266 G C -1.119 173.755 174.900 -0.043 0.000 1.286 266 G CA -0.251 44.831 45.100 -0.030 0.000 0.871 266 G HN 0.587 nan 8.290 nan 0.000 0.568 267 E N -0.934 119.237 120.200 -0.048 0.000 2.311 267 E HA 0.619 4.969 4.350 0.000 0.000 0.281 267 E C -0.985 175.565 176.600 -0.084 0.000 0.905 267 E CA -0.228 56.124 56.400 -0.079 0.000 0.778 267 E CB 1.752 31.404 29.700 -0.080 0.000 1.240 267 E HN 1.102 nan 8.360 nan 0.000 0.410 268 S N 3.090 118.714 115.700 -0.127 0.000 2.537 268 S HA 0.395 4.865 4.470 0.000 0.000 0.271 268 S C -1.798 172.703 174.600 -0.165 0.000 1.148 268 S CA -0.585 57.563 58.200 -0.087 0.000 0.868 268 S CB 0.600 63.788 63.200 -0.020 0.000 1.115 268 S HN 0.445 nan 8.310 nan 0.000 0.461 269 Y N 1.885 122.190 120.300 0.009 0.000 2.335 269 Y HA 0.471 5.021 4.550 0.000 0.000 0.331 269 Y C 0.379 176.289 175.900 0.016 0.000 1.094 269 Y CA 0.008 58.116 58.100 0.013 0.000 1.253 269 Y CB 1.008 39.475 38.460 0.011 0.000 1.203 269 Y HN 0.385 nan 8.280 nan 0.000 0.508 270 V N 3.582 123.588 119.914 0.154 0.000 2.555 270 V HA 0.171 4.291 4.120 0.000 0.000 0.302 270 V C -0.627 175.536 176.094 0.115 0.000 1.038 270 V CA -1.060 61.304 62.300 0.106 0.000 0.887 270 V CB 1.878 33.744 31.823 0.071 0.000 0.991 270 V HN 0.631 nan 8.190 nan 0.000 0.434 271 D N 3.226 123.678 120.400 0.088 0.000 2.347 271 D HA 0.227 4.867 4.640 0.000 0.000 0.235 271 D C 0.591 176.928 176.300 0.062 0.000 1.149 271 D CA -0.082 53.959 54.000 0.068 0.000 0.850 271 D CB 1.105 41.935 40.800 0.049 0.000 1.061 271 D HN 0.661 nan 8.370 nan 0.000 0.487 272 E N 1.492 121.727 120.200 0.059 0.000 2.501 272 E HA -0.007 4.343 4.350 0.000 0.000 0.201 272 E C 1.637 178.248 176.600 0.017 0.000 1.016 272 E CA -0.012 56.416 56.400 0.047 0.000 0.920 272 E CB 0.377 30.111 29.700 0.056 0.000 1.023 272 E HN 0.529 nan 8.360 nan 0.000 0.474 273 S N 2.252 117.962 115.700 0.018 0.000 2.387 273 S HA -0.258 4.212 4.470 0.000 0.000 0.230 273 S C 2.193 176.792 174.600 -0.002 0.000 1.035 273 S CA 1.225 59.429 58.200 0.006 0.000 1.014 273 S CB -0.343 62.861 63.200 0.008 0.000 0.836 273 S HN 0.349 nan 8.310 nan 0.000 0.466 274 M N 0.515 120.117 119.600 0.003 0.000 2.549 274 M HA 0.189 4.669 4.480 0.000 0.000 0.260 274 M C 1.556 177.848 176.300 -0.014 0.000 1.076 274 M CA 1.313 56.612 55.300 -0.002 0.000 1.090 274 M CB -1.230 31.374 32.600 0.007 0.000 1.418 274 M HN 0.460 nan 8.290 nan 0.000 0.486 275 I N 0.134 120.689 120.570 -0.026 0.000 3.570 275 I HA -0.022 4.148 4.170 0.000 0.000 0.270 275 I C 2.360 178.435 176.117 -0.069 0.000 1.162 275 I CA 0.904 62.170 61.300 -0.057 0.000 1.413 275 I CB -0.126 37.819 38.000 -0.093 0.000 1.437 275 I HN 0.349 nan 8.210 nan 0.000 0.457 276 S N 0.614 116.274 115.700 -0.067 0.000 2.496 276 S HA 0.123 4.593 4.470 0.000 0.000 0.224 276 S C 1.798 176.377 174.600 -0.035 0.000 0.996 276 S CA 0.729 58.892 58.200 -0.061 0.000 0.927 276 S CB 0.279 63.446 63.200 -0.056 0.000 0.774 276 S HN 0.637 nan 8.310 nan 0.000 0.524 277 G N 0.675 109.461 108.800 -0.024 0.000 2.184 277 G HA2 -0.276 3.684 3.960 0.000 0.000 0.264 277 G HA3 -0.276 3.684 3.960 0.000 0.000 0.264 277 G C -0.238 174.657 174.900 -0.008 0.000 0.975 277 G CA 0.313 45.404 45.100 -0.015 0.000 0.642 277 G HN 0.622 nan 8.290 nan 0.000 0.536 278 E N 0.904 121.101 120.200 -0.005 0.000 2.257 278 E HA 0.385 4.735 4.350 0.000 0.000 0.278 278 E C -1.177 175.427 176.600 0.006 0.000 1.049 278 E CA -1.440 54.962 56.400 0.002 0.000 0.876 278 E CB 1.241 30.946 29.700 0.008 0.000 1.035 278 E HN 0.202 nan 8.360 nan 0.000 0.419 279 P HA -0.066 nan 4.420 nan 0.000 0.222 279 P C -0.123 177.178 177.300 0.002 0.000 1.153 279 P CA 0.415 63.516 63.100 0.001 0.000 0.798 279 P CB 0.340 32.037 31.700 -0.004 0.000 0.796 280 V N 3.660 123.577 119.914 0.004 0.000 2.488 280 V HA 0.172 4.292 4.120 0.000 0.000 0.277 280 V C -1.708 174.404 176.094 0.031 0.000 1.046 280 V CA -1.611 60.689 62.300 0.000 0.000 0.986 280 V CB 0.291 32.113 31.823 -0.002 0.000 0.989 280 V HN 0.091 nan 8.190 nan 0.000 0.475 281 P HA 0.219 nan 4.420 nan 0.000 0.272 281 P C -0.861 176.573 177.300 0.223 0.000 1.240 281 P CA -0.125 63.043 63.100 0.115 0.000 0.791 281 P CB 0.947 32.718 31.700 0.119 0.000 0.978 282 V N 2.229 122.289 119.914 0.242 0.000 2.495 282 V HA 0.159 4.279 4.120 0.000 0.000 0.298 282 V C 0.381 176.544 176.094 0.115 0.000 1.031 282 V CA -0.989 61.434 62.300 0.205 0.000 0.871 282 V CB 1.456 33.348 31.823 0.116 0.000 0.988 282 V HN 0.408 nan 8.190 nan 0.000 0.432 283 L N 6.365 127.556 121.223 -0.054 0.000 2.462 283 L HA 0.350 4.690 4.340 0.000 0.000 0.272 283 L C -0.013 176.724 176.870 -0.222 0.000 1.166 283 L CA 0.655 55.205 54.840 -0.483 0.000 0.880 283 L CB 0.022 41.752 42.059 -0.549 0.000 1.142 283 L HN 0.501 nan 8.230 nan 0.000 0.473 284 K N 4.078 124.345 120.400 -0.221 0.000 2.413 284 K HA 0.583 4.903 4.320 0.000 0.000 0.257 284 K C -0.871 175.654 176.600 -0.124 0.000 0.946 284 K CA -0.448 55.766 56.287 -0.120 0.000 0.823 284 K CB 1.762 34.217 32.500 -0.075 0.000 1.109 284 K HN 0.686 nan 8.250 nan 0.000 0.427 285 S N 0.947 116.590 115.700 -0.095 0.000 2.745 285 S HA 0.375 4.845 4.470 0.000 0.000 0.306 285 S C -0.514 174.050 174.600 -0.059 0.000 1.137 285 S CA -0.979 57.174 58.200 -0.079 0.000 0.900 285 S CB 1.738 64.893 63.200 -0.075 0.000 1.176 285 S HN 0.487 nan 8.310 nan 0.000 0.520 286 K N 0.378 120.749 120.400 -0.049 0.000 2.504 286 K HA 0.196 4.516 4.320 0.000 0.000 0.278 286 K C 1.148 177.724 176.600 -0.040 0.000 1.025 286 K CA 1.337 57.599 56.287 -0.042 0.000 1.093 286 K CB -0.579 31.901 32.500 -0.033 0.000 0.873 286 K HN 0.982 nan 8.250 nan 0.000 0.483 287 G N 3.230 112.004 108.800 -0.043 0.000 2.217 287 G HA2 -0.208 3.752 3.960 0.000 0.000 0.246 287 G HA3 -0.208 3.752 3.960 0.000 0.000 0.246 287 G C -0.335 174.536 174.900 -0.047 0.000 0.990 287 G CA 0.177 45.253 45.100 -0.041 0.000 0.627 287 G HN 0.716 nan 8.290 nan 0.000 0.522 288 D N 1.018 121.386 120.400 -0.053 0.000 2.341 288 D HA 0.451 5.091 4.640 0.000 0.000 0.245 288 D C 0.517 176.762 176.300 -0.092 0.000 1.106 288 D CA -0.038 53.927 54.000 -0.057 0.000 0.905 288 D CB 1.141 41.910 40.800 -0.052 0.000 1.202 288 D HN 0.498 nan 8.370 nan 0.000 0.426 289 E N 0.493 120.624 120.200 -0.115 0.000 2.331 289 E HA 0.379 4.729 4.350 0.000 0.000 0.272 289 E C -0.731 175.675 176.600 -0.323 0.000 1.036 289 E CA -0.692 55.559 56.400 -0.249 0.000 0.864 289 E CB 0.927 30.455 29.700 -0.287 0.000 1.035 289 E HN 0.261 nan 8.360 nan 0.000 0.408 290 V N 0.651 120.290 119.914 -0.458 0.000 3.040 290 V HA 0.663 4.783 4.120 0.000 0.000 0.312 290 V C -1.040 174.694 176.094 -0.600 0.000 1.115 290 V CA -0.968 61.114 62.300 -0.362 0.000 0.998 290 V CB 1.319 33.059 31.823 -0.137 0.000 1.042 290 V HN 0.530 nan 8.190 nan 0.000 0.433 291 F N 0.721 120.672 119.950 0.001 0.000 2.508 291 F HA 0.817 5.344 4.527 0.000 0.000 0.325 291 F C 1.130 176.932 175.800 0.003 0.000 1.090 291 F CA -0.284 57.717 58.000 0.002 0.000 0.945 291 F CB 1.972 40.974 39.000 0.003 0.000 1.156 291 F HN 0.919 nan 8.300 nan 0.000 0.463 292 G N 0.646 109.549 108.800 0.171 0.000 2.491 292 G HA2 0.393 4.353 3.960 0.000 0.000 0.238 292 G HA3 0.393 4.353 3.960 0.000 0.000 0.238 292 G C 0.570 175.532 174.900 0.104 0.000 1.277 292 G CA 0.278 45.438 45.100 0.100 0.000 0.851 292 G HN 1.586 nan 8.290 nan 0.000 0.573 293 A N 0.499 123.361 122.820 0.069 0.000 3.553 293 A HA -0.179 4.141 4.320 0.000 0.000 0.261 293 A C 1.322 178.939 177.584 0.055 0.000 1.096 293 A CA 1.893 53.962 52.037 0.052 0.000 1.308 293 A CB -2.658 16.367 19.000 0.042 0.000 1.084 293 A HN 2.307 nan 8.150 nan 0.000 0.914 294 T N -1.216 113.386 114.554 0.079 0.000 2.828 294 T HA 0.663 5.013 4.350 0.000 0.000 0.290 294 T C 0.122 174.856 174.700 0.057 0.000 1.019 294 T CA 0.077 62.222 62.100 0.075 0.000 1.031 294 T CB 1.197 70.132 68.868 0.112 0.000 1.001 294 T HN 0.739 nan 8.240 nan 0.000 0.531 295 I N 2.213 122.814 120.570 0.052 0.000 2.362 295 I HA 0.285 4.455 4.170 0.000 0.000 0.289 295 I C 0.130 176.276 176.117 0.047 0.000 0.994 295 I CA -0.932 60.394 61.300 0.042 0.000 1.158 295 I CB 1.389 39.410 38.000 0.035 0.000 1.315 295 I HN 0.638 nan 8.210 nan 0.000 0.451 296 N N 5.074 123.798 118.700 0.039 0.000 2.475 296 N HA 0.111 4.851 4.740 0.000 0.000 0.267 296 N C 0.384 175.921 175.510 0.045 0.000 1.169 296 N CA 0.362 53.436 53.050 0.040 0.000 0.947 296 N CB 0.679 39.181 38.487 0.025 0.000 1.061 296 N HN 0.445 nan 8.380 nan 0.000 0.466 297 N N 1.039 119.777 118.700 0.064 0.000 2.420 297 N HA -0.024 4.716 4.740 0.000 0.000 0.185 297 N C 1.182 176.731 175.510 0.065 0.000 1.033 297 N CA 1.650 54.740 53.050 0.067 0.000 0.879 297 N CB -0.169 38.371 38.487 0.088 0.000 1.071 297 N HN 0.738 nan 8.380 nan 0.000 0.437 298 T N -3.308 111.297 114.554 0.084 0.000 2.999 298 T HA 0.391 4.741 4.350 0.000 0.000 0.247 298 T C 0.840 175.572 174.700 0.054 0.000 1.012 298 T CA 0.123 62.273 62.100 0.083 0.000 1.048 298 T CB 0.400 69.356 68.868 0.147 0.000 1.020 298 T HN 0.125 nan 8.240 nan 0.000 0.478 299 G N 0.844 109.667 108.800 0.038 0.000 2.612 299 G HA2 0.564 4.524 3.960 0.000 0.000 0.298 299 G HA3 0.564 4.524 3.960 0.000 0.000 0.298 299 G C -1.173 173.732 174.900 0.008 0.000 1.336 299 G CA -0.633 44.478 45.100 0.018 0.000 0.953 299 G HN 0.305 nan 8.290 nan 0.000 0.482 300 V N 1.691 121.607 119.914 0.004 0.000 2.599 300 V HA 0.360 4.480 4.120 0.000 0.000 0.300 300 V C -0.108 175.980 176.094 -0.009 0.000 1.034 300 V CA 0.271 62.571 62.300 -0.001 0.000 1.115 300 V CB 0.024 31.846 31.823 -0.001 0.000 0.934 300 V HN 0.482 nan 8.190 nan 0.000 0.485 301 L N 7.169 128.386 121.223 -0.011 0.000 2.346 301 L HA 0.602 4.942 4.340 0.000 0.000 0.276 301 L C -0.158 176.701 176.870 -0.018 0.000 1.006 301 L CA -0.759 54.070 54.840 -0.019 0.000 0.817 301 L CB 1.944 43.990 42.059 -0.022 0.000 1.272 301 L HN 0.552 nan 8.230 nan 0.000 0.421 302 K N 3.974 124.361 120.400 -0.022 0.000 2.206 302 K HA 0.688 5.008 4.320 0.000 0.000 0.264 302 K C -1.148 175.434 176.600 -0.029 0.000 0.967 302 K CA -0.393 55.881 56.287 -0.022 0.000 0.844 302 K CB 2.067 34.556 32.500 -0.019 0.000 1.099 302 K HN 0.385 nan 8.250 nan 0.000 0.441 303 I N 2.121 122.672 120.570 -0.031 0.000 2.498 303 I HA 0.317 4.487 4.170 0.000 0.000 0.290 303 I C -0.302 175.792 176.117 -0.038 0.000 1.032 303 I CA -0.849 60.426 61.300 -0.041 0.000 1.073 303 I CB 2.056 40.028 38.000 -0.047 0.000 1.251 303 I HN 0.432 nan 8.210 nan 0.000 0.426 304 R N 5.074 125.549 120.500 -0.043 0.000 2.234 304 R HA 0.640 4.980 4.340 0.000 0.000 0.324 304 R C -0.249 176.025 176.300 -0.044 0.000 1.054 304 R CA -0.411 55.667 56.100 -0.037 0.000 0.912 304 R CB 0.979 31.259 30.300 -0.035 0.000 1.030 304 R HN 0.783 nan 8.270 nan 0.000 0.455 305 A N 3.336 126.135 122.820 -0.036 0.000 2.520 305 A HA 0.099 4.419 4.320 0.000 0.000 0.245 305 A C 1.037 178.599 177.584 -0.037 0.000 1.072 305 A CA 0.290 52.305 52.037 -0.036 0.000 0.761 305 A CB 0.380 19.365 19.000 -0.024 0.000 1.004 305 A HN 0.974 nan 8.150 nan 0.000 0.499 306 T N 0.121 114.648 114.554 -0.046 0.000 2.999 306 T HA 0.302 4.652 4.350 0.000 0.000 0.247 306 T C 0.650 175.335 174.700 -0.024 0.000 1.012 306 T CA 0.068 62.144 62.100 -0.039 0.000 1.048 306 T CB 0.151 68.985 68.868 -0.056 0.000 1.020 306 T HN 0.659 nan 8.240 nan 0.000 0.478 307 R N 1.039 121.527 120.500 -0.020 0.000 2.564 307 R HA 0.695 5.035 4.340 0.000 0.000 0.284 307 R C -1.369 174.934 176.300 0.005 0.000 1.031 307 R CA -0.800 55.300 56.100 0.000 0.000 0.904 307 R CB 2.921 33.231 30.300 0.017 0.000 1.199 307 R HN 0.288 nan 8.270 nan 0.000 0.443 308 V N -0.799 119.120 119.914 0.008 0.000 3.141 308 V HA 0.929 5.049 4.120 0.000 0.000 0.312 308 V C 0.655 176.757 176.094 0.013 0.000 1.157 308 V CA 0.202 62.508 62.300 0.010 0.000 1.041 308 V CB 1.351 33.176 31.823 0.004 0.000 1.071 308 V HN 0.917 nan 8.190 nan 0.000 0.441 309 G N 1.456 110.264 108.800 0.013 0.000 2.611 309 G HA2 -0.181 3.779 3.960 0.000 0.000 0.301 309 G HA3 -0.181 3.779 3.960 0.000 0.000 0.301 309 G C 1.027 175.936 174.900 0.016 0.000 1.233 309 G CA 0.715 45.822 45.100 0.013 0.000 0.993 309 G HN 2.352 nan 8.290 nan 0.000 0.553 310 G N -0.099 108.709 108.800 0.014 0.000 2.776 310 G HA2 0.282 4.242 3.960 0.000 0.000 0.209 310 G HA3 0.282 4.242 3.960 0.000 0.000 0.209 310 G C 1.235 176.147 174.900 0.019 0.000 1.145 310 G CA 1.377 46.486 45.100 0.015 0.000 0.791 310 G HN 0.712 nan 8.290 nan 0.000 0.530 311 E N 0.277 120.490 120.200 0.022 0.000 2.472 311 E HA 0.023 4.373 4.350 0.000 0.000 0.196 311 E C 1.137 177.762 176.600 0.042 0.000 1.033 311 E CA 0.010 56.426 56.400 0.027 0.000 0.886 311 E CB 0.283 29.996 29.700 0.021 0.000 0.944 311 E HN 0.456 nan 8.360 nan 0.000 0.492 312 T N -0.624 113.957 114.554 0.046 0.000 2.856 312 T HA -0.005 4.345 4.350 0.000 0.000 0.306 312 T C 1.229 175.981 174.700 0.088 0.000 1.062 312 T CA -0.561 61.583 62.100 0.074 0.000 1.083 312 T CB 1.147 70.056 68.868 0.069 0.000 0.984 312 T HN -0.058 nan 8.240 nan 0.000 0.542 313 L N 1.643 122.954 121.223 0.147 0.000 2.013 313 L HA -0.044 4.296 4.340 0.000 0.000 0.212 313 L C 2.244 179.134 176.870 0.034 0.000 1.073 313 L CA 1.747 56.644 54.840 0.095 0.000 0.753 313 L CB -1.448 40.663 42.059 0.086 0.000 0.890 313 L HN 0.764 nan 8.230 nan 0.000 0.432 314 L N 0.029 121.279 121.223 0.044 0.000 2.012 314 L HA -0.136 4.204 4.340 0.000 0.000 0.210 314 L C 2.524 179.404 176.870 0.017 0.000 1.073 314 L CA 2.239 57.091 54.840 0.021 0.000 0.748 314 L CB -1.365 40.712 42.059 0.030 0.000 0.891 314 L HN 0.348 nan 8.230 nan 0.000 0.431 315 A N -1.438 121.398 122.820 0.027 0.000 1.972 315 A HA -0.236 4.084 4.320 0.000 0.000 0.219 315 A C 2.176 179.769 177.584 0.015 0.000 1.169 315 A CA 1.681 53.730 52.037 0.020 0.000 0.635 315 A CB -0.486 18.527 19.000 0.022 0.000 0.810 315 A HN 0.669 nan 8.150 nan 0.000 0.446 316 Q N -0.590 119.221 119.800 0.018 0.000 2.119 316 Q HA -0.052 4.288 4.340 0.000 0.000 0.201 316 Q C 1.974 177.975 176.000 0.003 0.000 0.972 316 Q CA 1.330 57.141 55.803 0.012 0.000 0.847 316 Q CB -0.278 28.471 28.738 0.018 0.000 0.903 316 Q HN 0.747 nan 8.270 nan 0.000 0.433 317 I N -0.102 120.466 120.570 -0.003 0.000 2.142 317 I HA -0.284 3.886 4.170 0.000 0.000 0.240 317 I C 2.217 178.330 176.117 -0.006 0.000 1.078 317 I CA 0.928 62.222 61.300 -0.011 0.000 1.343 317 I CB -0.379 37.609 38.000 -0.020 0.000 1.046 317 I HN 0.032 nan 8.210 nan 0.000 0.405 318 V N 1.073 120.986 119.914 -0.002 0.000 2.282 318 V HA -0.363 3.758 4.120 0.000 0.000 0.249 318 V C 2.559 178.653 176.094 0.001 0.000 1.057 318 V CA 2.217 64.517 62.300 0.000 0.000 1.032 318 V CB -0.747 31.078 31.823 0.003 0.000 0.645 318 V HN 0.436 nan 8.190 nan 0.000 0.447 319 K N -0.279 120.122 120.400 0.003 0.000 2.057 319 K HA -0.186 4.134 4.320 0.000 0.000 0.207 319 K C 2.268 178.869 176.600 0.001 0.000 1.049 319 K CA 1.673 57.962 56.287 0.003 0.000 0.931 319 K CB -0.251 32.252 32.500 0.005 0.000 0.714 319 K HN 0.432 nan 8.250 nan 0.000 0.440 320 L N 0.959 122.181 121.223 -0.000 0.000 1.971 320 L HA -0.233 4.107 4.340 0.000 0.000 0.215 320 L C 2.210 179.078 176.870 -0.003 0.000 1.072 320 L CA 1.609 56.448 54.840 -0.002 0.000 0.758 320 L CB -0.326 41.731 42.059 -0.004 0.000 0.889 320 L HN 0.090 nan 8.230 nan 0.000 0.433 321 V N 0.033 119.945 119.914 -0.003 0.000 2.261 321 V HA -0.299 3.821 4.120 0.000 0.000 0.246 321 V C 2.403 178.496 176.094 -0.002 0.000 1.047 321 V CA 2.153 64.451 62.300 -0.003 0.000 1.015 321 V CB -0.634 31.186 31.823 -0.004 0.000 0.642 321 V HN 0.492 nan 8.190 nan 0.000 0.446 322 E N -0.053 120.146 120.200 -0.001 0.000 2.058 322 E HA -0.262 4.088 4.350 0.000 0.000 0.194 322 E C 2.025 178.625 176.600 0.000 0.000 0.997 322 E CA 1.645 58.045 56.400 -0.000 0.000 0.801 322 E CB -0.233 29.468 29.700 0.001 0.000 0.746 322 E HN 0.598 nan 8.360 nan 0.000 0.450 323 D N 0.262 120.663 120.400 0.000 0.000 2.092 323 D HA -0.155 4.485 4.640 0.000 0.000 0.193 323 D C 1.860 178.160 176.300 -0.000 0.000 0.994 323 D CA 1.494 55.494 54.000 0.000 0.000 0.828 323 D CB -0.358 40.443 40.800 0.001 0.000 0.963 323 D HN 0.180 nan 8.370 nan 0.000 0.450 324 A N 0.415 123.234 122.820 -0.001 0.000 1.902 324 A HA -0.108 4.212 4.320 0.000 0.000 0.217 324 A C 2.109 179.692 177.584 -0.001 0.000 1.181 324 A CA 1.286 53.322 52.037 -0.001 0.000 0.623 324 A CB -0.450 18.549 19.000 -0.002 0.000 0.818 324 A HN 0.199 nan 8.150 nan 0.000 0.443 325 M N -0.221 119.378 119.600 -0.001 0.000 2.495 325 M HA 0.148 4.628 4.480 0.000 0.000 0.237 325 M C 1.074 177.374 176.300 -0.001 0.000 1.131 325 M CA 0.226 55.525 55.300 -0.001 0.000 1.032 325 M CB 0.088 32.687 32.600 -0.002 0.000 1.513 325 M HN 0.396 nan 8.290 nan 0.000 0.488 326 G N 0.000 108.800 108.800 -0.000 0.000 5.446 326 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 326 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 326 G CA 0.000 45.100 45.100 0.000 0.000 0.502 326 G HN 0.000 nan 8.290 nan 0.000 0.925