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 3jv6_1_B DATA FIRST_RESID 225 DATA SEQUENCE ASNLKISRMD KTAGSVRGGD EVYLLCDKVQ KDDIEVRFYE DDENGWQAFG DATA SEQUENCE DFSPTDVHKQ YAIVFRTPPY HKMKIERPVT VFLQLKRKRG GDVSDSKQFT DATA SEQUENCE YYPVVED 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 225 A HA 0.000 nan 4.320 nan 0.000 0.244 225 A C 0.000 177.589 177.584 0.008 0.000 1.274 225 A CA 0.000 52.040 52.037 0.005 0.000 0.836 225 A CB 0.000 19.002 19.000 0.004 0.000 0.831 226 S N 1.435 117.140 115.700 0.009 0.000 2.626 226 S HA 0.199 4.669 4.470 -0.001 0.000 0.303 226 S C -0.045 174.563 174.600 0.014 0.000 1.256 226 S CA 0.069 58.278 58.200 0.015 0.000 1.069 226 S CB -0.771 62.438 63.200 0.015 0.000 0.807 226 S HN 0.470 nan 8.310 nan 0.000 0.500 227 N N 3.696 122.407 118.700 0.019 0.000 2.514 227 N HA 0.300 5.040 4.740 -0.001 0.000 0.277 227 N C -0.534 174.989 175.510 0.021 0.000 1.126 227 N CA -0.200 52.860 53.050 0.018 0.000 0.978 227 N CB 0.558 39.056 38.487 0.018 0.000 1.106 227 N HN 0.568 nan 8.380 nan 0.000 0.461 228 L N 1.949 123.183 121.223 0.017 0.000 2.331 228 L HA 0.361 4.701 4.340 -0.001 0.000 0.278 228 L C 0.613 177.497 176.870 0.022 0.000 1.106 228 L CA 0.013 54.864 54.840 0.018 0.000 0.824 228 L CB 0.464 42.531 42.059 0.013 0.000 1.142 228 L HN 0.377 nan 8.230 nan 0.000 0.443 229 K N 4.294 124.712 120.400 0.029 0.000 2.498 229 K HA 0.495 4.814 4.320 -0.001 0.000 0.254 229 K C -1.361 175.258 176.600 0.033 0.000 0.933 229 K CA -0.657 55.647 56.287 0.029 0.000 0.806 229 K CB 2.347 34.866 32.500 0.032 0.000 1.301 229 K HN 0.507 nan 8.250 nan 0.000 0.432 230 I N 3.467 124.052 120.570 0.025 0.000 2.291 230 I HA 0.062 4.231 4.170 -0.001 0.000 0.290 230 I C 1.104 177.241 176.117 0.033 0.000 1.050 230 I CA -0.095 61.223 61.300 0.029 0.000 1.245 230 I CB 1.624 39.634 38.000 0.017 0.000 1.405 230 I HN 0.657 nan 8.210 nan 0.000 0.478 231 S N 5.847 121.574 115.700 0.045 0.000 2.335 231 S HA 0.105 4.575 4.470 -0.001 0.000 0.217 231 S C 0.826 175.447 174.600 0.035 0.000 1.032 231 S CA 0.993 59.216 58.200 0.038 0.000 0.985 231 S CB 0.155 63.381 63.200 0.044 0.000 0.896 231 S HN 0.596 nan 8.310 nan 0.000 0.445 232 R N -1.055 119.475 120.500 0.050 0.000 2.831 232 R HA 0.660 4.999 4.340 -0.001 0.000 0.266 232 R C -1.325 175.018 176.300 0.071 0.000 1.051 232 R CA -0.527 55.602 56.100 0.048 0.000 0.943 232 R CB 1.531 31.856 30.300 0.042 0.000 1.228 232 R HN 0.145 nan 8.270 nan 0.000 0.467 233 M N 1.642 121.284 119.600 0.069 0.000 2.164 233 M HA 0.103 4.583 4.480 -0.001 0.000 0.260 233 M C -0.381 175.970 176.300 0.084 0.000 0.974 233 M CA -0.245 55.114 55.300 0.098 0.000 1.020 233 M CB 1.558 34.225 32.600 0.111 0.000 1.903 233 M HN 0.750 nan 8.290 nan 0.000 0.469 234 D N 3.665 124.123 120.400 0.096 0.000 2.973 234 D HA -0.256 4.383 4.640 -0.001 0.000 0.203 234 D C 0.021 176.343 176.300 0.037 0.000 1.096 234 D CA 2.583 56.618 54.000 0.059 0.000 0.876 234 D CB 0.303 41.169 40.800 0.109 0.000 0.979 234 D HN 0.670 nan 8.370 nan 0.000 0.495 235 K N -3.014 117.429 120.400 0.072 0.000 2.512 235 K HA 0.527 4.847 4.320 -0.001 0.000 0.263 235 K C -1.038 175.634 176.600 0.121 0.000 0.966 235 K CA -0.330 55.995 56.287 0.063 0.000 0.851 235 K CB 2.012 34.549 32.500 0.061 0.000 1.395 235 K HN 0.009 nan 8.250 nan 0.000 0.440 236 T N -1.622 112.944 114.554 0.020 0.000 3.415 236 T HA 0.623 4.973 4.350 -0.001 0.000 0.282 236 T C -0.392 173.977 174.700 -0.551 0.000 1.007 236 T CA -0.220 61.850 62.100 -0.049 0.000 0.958 236 T CB 0.271 69.110 68.868 -0.049 0.000 1.171 236 T HN 0.804 nan 8.240 nan 0.000 0.500 237 A N -0.377 122.042 122.820 -0.669 0.000 2.599 237 A HA 0.945 5.265 4.320 -0.001 0.000 0.294 237 A C -0.335 177.052 177.584 -0.329 0.000 1.055 237 A CA -0.365 51.127 52.037 -0.908 0.000 0.683 237 A CB 1.160 19.932 19.000 -0.380 0.000 1.278 237 A HN 1.020 nan 8.150 nan 0.000 0.412 238 G N -0.559 108.173 108.800 -0.114 0.000 2.550 238 G HA2 0.644 4.604 3.960 -0.001 0.000 0.293 238 G HA3 0.644 4.604 3.960 -0.001 0.000 0.293 238 G C -0.360 174.544 174.900 0.007 0.000 1.402 238 G CA 0.337 45.619 45.100 0.304 0.000 0.784 238 G HN 1.551 nan 8.290 nan 0.000 0.482 239 S N -1.573 113.987 115.700 -0.234 0.000 2.589 239 S HA 0.224 4.694 4.470 -0.001 0.000 0.265 239 S C 1.957 176.498 174.600 -0.099 0.000 1.342 239 S CA 0.154 57.928 58.200 -0.709 0.000 1.005 239 S CB 1.047 64.012 63.200 -0.392 0.000 0.909 239 S HN 1.541 nan 8.310 nan 0.000 0.555 240 V N 2.737 122.583 119.914 -0.113 0.000 2.759 240 V HA 0.009 4.128 4.120 -0.001 0.000 0.256 240 V C 2.171 178.298 176.094 0.055 0.000 1.080 240 V CA 1.206 63.543 62.300 0.063 0.000 1.101 240 V CB -0.895 30.893 31.823 -0.058 0.000 0.698 240 V HN 0.791 nan 8.190 nan 0.000 0.477 241 R N 1.392 121.900 120.500 0.012 0.000 2.285 241 R HA 0.221 4.561 4.340 -0.001 0.000 0.213 241 R C 1.450 177.795 176.300 0.075 0.000 1.068 241 R CA 0.682 56.798 56.100 0.028 0.000 1.004 241 R CB -0.632 29.674 30.300 0.010 0.000 0.873 241 R HN 0.762 nan 8.270 nan 0.000 0.467 242 G N -0.702 108.179 108.800 0.135 0.000 2.749 242 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.242 242 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.242 242 G C 0.589 175.538 174.900 0.082 0.000 1.364 242 G CA 0.096 45.283 45.100 0.145 0.000 0.888 242 G HN 0.499 nan 8.290 nan 0.000 0.566 243 G N -1.871 106.962 108.800 0.056 0.000 2.176 243 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.232 243 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.232 243 G C 0.116 175.041 174.900 0.042 0.000 0.986 243 G CA 0.979 46.108 45.100 0.049 0.000 0.643 243 G HN 1.307 nan 8.290 nan 0.000 0.522 244 D N 1.249 121.679 120.400 0.049 0.000 2.425 244 D HA 0.248 4.887 4.640 -0.001 0.000 0.247 244 D C 0.529 176.816 176.300 -0.022 0.000 1.147 244 D CA 0.226 54.260 54.000 0.056 0.000 0.879 244 D CB 1.116 41.997 40.800 0.136 0.000 1.179 244 D HN 0.519 nan 8.370 nan 0.000 0.456 245 E N 1.399 121.593 120.200 -0.010 0.000 2.324 245 E HA 0.218 4.567 4.350 -0.001 0.000 0.271 245 E C -1.077 175.468 176.600 -0.092 0.000 1.028 245 E CA -0.316 56.047 56.400 -0.061 0.000 0.890 245 E CB 0.832 30.560 29.700 0.046 0.000 1.004 245 E HN 0.089 nan 8.360 nan 0.000 0.431 246 V N 5.409 125.112 119.914 -0.352 0.000 2.588 246 V HA 0.218 4.338 4.120 -0.001 0.000 0.304 246 V C -1.217 174.758 176.094 -0.199 0.000 1.042 246 V CA -0.776 61.335 62.300 -0.315 0.000 0.877 246 V CB 1.297 32.724 31.823 -0.659 0.000 0.996 246 V HN 0.586 nan 8.190 nan 0.000 0.425 247 Y N 4.896 125.112 120.300 -0.139 0.000 2.367 247 Y HA 0.623 5.172 4.550 -0.001 0.000 0.342 247 Y C -0.023 175.894 175.900 0.029 0.000 0.979 247 Y CA -0.621 57.455 58.100 -0.040 0.000 1.161 247 Y CB 1.556 40.005 38.460 -0.017 0.000 1.155 247 Y HN 0.522 nan 8.280 nan 0.000 0.503 248 L N 5.407 126.737 121.223 0.178 0.000 2.356 248 L HA 0.626 4.965 4.340 -0.001 0.000 0.277 248 L C -1.599 175.353 176.870 0.136 0.000 0.996 248 L CA -0.628 54.322 54.840 0.183 0.000 0.822 248 L CB 0.959 43.177 42.059 0.266 0.000 1.256 248 L HN 0.551 nan 8.230 nan 0.000 0.413 249 L N 5.513 126.812 121.223 0.126 0.000 2.307 249 L HA 0.651 4.991 4.340 -0.001 0.000 0.282 249 L C -0.209 176.723 176.870 0.103 0.000 1.051 249 L CA -0.502 54.410 54.840 0.120 0.000 0.804 249 L CB 1.467 43.591 42.059 0.108 0.000 1.197 249 L HN 0.869 nan 8.230 nan 0.000 0.431 250 C N -0.882 118.493 119.300 0.125 0.000 3.314 250 C HA 0.495 4.955 4.460 -0.001 0.000 0.344 250 C C -0.776 174.329 174.990 0.191 0.000 1.461 250 C CA -1.079 58.007 59.018 0.113 0.000 1.249 250 C CB 1.708 29.487 27.740 0.065 0.000 1.632 250 C HN 0.710 nan 8.230 nan 0.000 0.452 251 D N 0.700 121.191 120.400 0.152 0.000 2.312 251 D HA 0.236 4.875 4.640 -0.001 0.000 0.248 251 D C -0.326 176.041 176.300 0.112 0.000 1.086 251 D CA 0.090 54.220 54.000 0.217 0.000 0.948 251 D CB 1.242 42.120 40.800 0.129 0.000 1.162 251 D HN 0.708 nan 8.370 nan 0.000 0.446 252 K N 1.382 121.828 120.400 0.077 0.000 2.356 252 K HA -0.103 4.217 4.320 -0.001 0.000 0.252 252 K C -0.615 175.871 176.600 -0.191 0.000 1.187 252 K CA 0.331 56.430 56.287 -0.314 0.000 1.227 252 K CB -0.479 31.941 32.500 -0.134 0.000 0.758 252 K HN 0.217 nan 8.250 nan 0.000 0.510 253 V N 0.812 120.585 119.914 -0.236 0.000 3.158 253 V HA 0.588 4.708 4.120 -0.001 0.000 0.315 253 V C -0.783 175.241 176.094 -0.116 0.000 1.148 253 V CA -1.009 61.221 62.300 -0.116 0.000 1.042 253 V CB 2.059 33.843 31.823 -0.064 0.000 1.101 253 V HN 0.605 nan 8.190 nan 0.000 0.448 254 Q N 1.286 121.055 119.800 -0.052 0.000 2.357 254 Q HA 0.339 4.679 4.340 -0.001 0.000 0.266 254 Q C 0.956 176.960 176.000 0.006 0.000 1.021 254 Q CA -0.366 55.415 55.803 -0.036 0.000 0.784 254 Q CB 1.992 30.713 28.738 -0.028 0.000 1.243 254 Q HN 1.028 nan 8.270 nan 0.000 0.465 255 K N 2.223 122.632 120.400 0.015 0.000 2.169 255 K HA -0.272 4.047 4.320 -0.001 0.000 0.213 255 K C 0.070 176.709 176.600 0.064 0.000 1.050 255 K CA 2.272 58.597 56.287 0.063 0.000 0.935 255 K CB 0.107 32.634 32.500 0.045 0.000 0.722 255 K HN 0.405 nan 8.250 nan 0.000 0.468 256 D N 0.352 120.765 120.400 0.022 0.000 2.262 256 D HA -0.067 4.573 4.640 -0.001 0.000 0.212 256 D C 1.413 177.710 176.300 -0.005 0.000 0.964 256 D CA 0.976 54.974 54.000 -0.004 0.000 0.875 256 D CB -0.196 40.593 40.800 -0.018 0.000 0.996 256 D HN 0.305 nan 8.370 nan 0.000 0.497 257 D N -0.023 120.380 120.400 0.005 0.000 2.371 257 D HA -0.051 4.589 4.640 -0.001 0.000 0.221 257 D C 0.340 176.658 176.300 0.031 0.000 0.986 257 D CA 0.070 54.073 54.000 0.006 0.000 0.899 257 D CB 0.243 41.042 40.800 -0.000 0.000 0.902 257 D HN 0.034 nan 8.370 nan 0.000 0.530 258 I N 0.531 121.143 120.570 0.069 0.000 2.676 258 I HA 0.383 4.552 4.170 -0.001 0.000 0.309 258 I C -0.741 175.511 176.117 0.225 0.000 0.990 258 I CA -0.738 60.635 61.300 0.121 0.000 1.168 258 I CB 1.425 39.493 38.000 0.113 0.000 1.343 258 I HN 0.073 nan 8.210 nan 0.000 0.482 259 E N 4.482 124.827 120.200 0.241 0.000 2.412 259 E HA 0.557 4.907 4.350 -0.001 0.000 0.279 259 E C -1.870 174.879 176.600 0.249 0.000 0.984 259 E CA -0.988 55.627 56.400 0.358 0.000 0.788 259 E CB 1.824 31.703 29.700 0.299 0.000 1.277 259 E HN 0.235 nan 8.360 nan 0.000 0.455 260 V N 1.385 121.454 119.914 0.259 0.000 2.378 260 V HA 0.437 4.557 4.120 -0.001 0.000 0.288 260 V C -0.327 175.773 176.094 0.010 0.000 1.016 260 V CA -0.598 61.684 62.300 -0.030 0.000 0.840 260 V CB 1.260 32.809 31.823 -0.457 0.000 0.994 260 V HN 0.614 nan 8.190 nan 0.000 0.431 261 R N 4.370 124.794 120.500 -0.126 0.000 2.387 261 R HA 0.590 4.930 4.340 -0.001 0.000 0.314 261 R C -1.592 174.651 176.300 -0.095 0.000 0.958 261 R CA -0.448 55.441 56.100 -0.352 0.000 0.846 261 R CB 0.969 30.988 30.300 -0.469 0.000 1.147 261 R HN 0.447 nan 8.270 nan 0.000 0.447 262 F N 5.241 124.972 119.950 -0.364 0.000 2.422 262 F HA 0.463 4.990 4.527 -0.001 0.000 0.333 262 F C -0.249 175.318 175.800 -0.388 0.000 1.095 262 F CA -0.281 57.584 58.000 -0.226 0.000 1.038 262 F CB 1.234 40.193 39.000 -0.067 0.000 1.156 262 F HN 0.519 nan 8.300 nan 0.000 0.483 263 Y N -1.016 119.254 120.300 -0.050 0.000 2.779 263 Y HA 0.612 5.162 4.550 -0.001 0.000 0.340 263 Y C -1.972 174.039 175.900 0.184 0.000 1.252 263 Y CA -1.852 56.200 58.100 -0.080 0.000 1.072 263 Y CB 1.095 39.447 38.460 -0.180 0.000 1.343 263 Y HN 0.536 nan 8.280 nan 0.000 0.450 264 E N 0.342 120.751 120.200 0.348 0.000 2.255 264 E HA 0.191 4.540 4.350 -0.001 0.000 0.256 264 E C -1.291 175.388 176.600 0.132 0.000 0.887 264 E CA -0.775 55.676 56.400 0.085 0.000 0.782 264 E CB 2.118 31.978 29.700 0.267 0.000 1.214 264 E HN 0.645 nan 8.360 nan 0.000 0.417 265 D N 2.576 122.960 120.400 -0.026 0.000 2.400 265 D HA -0.082 4.557 4.640 -0.001 0.000 0.242 265 D C 0.126 176.442 176.300 0.027 0.000 1.077 265 D CA 0.555 54.576 54.000 0.035 0.000 0.943 265 D CB -0.034 40.776 40.800 0.017 0.000 0.882 265 D HN 0.553 nan 8.370 nan 0.000 0.529 266 D N -1.006 119.419 120.400 0.043 0.000 2.325 266 D HA -0.046 4.594 4.640 -0.001 0.000 0.262 266 D C 1.446 177.778 176.300 0.054 0.000 1.263 266 D CA -0.359 53.673 54.000 0.053 0.000 1.020 266 D CB 0.234 41.076 40.800 0.070 0.000 1.117 266 D HN -0.189 nan 8.370 nan 0.000 0.545 267 E N -0.382 119.846 120.200 0.047 0.000 2.051 267 E HA -0.256 4.093 4.350 -0.001 0.000 0.192 267 E C 1.612 178.233 176.600 0.035 0.000 0.991 267 E CA 1.601 58.021 56.400 0.034 0.000 0.799 267 E CB -0.610 29.106 29.700 0.027 0.000 0.748 267 E HN 0.489 nan 8.360 nan 0.000 0.449 268 N N -0.197 118.528 118.700 0.042 0.000 2.055 268 N HA -0.228 4.512 4.740 -0.001 0.000 0.200 268 N C 1.073 176.615 175.510 0.055 0.000 1.037 268 N CA 3.288 56.357 53.050 0.032 0.000 0.881 268 N CB -0.594 37.915 38.487 0.037 0.000 1.075 268 N HN 0.399 nan 8.380 nan 0.000 0.470 269 G N -2.490 106.373 108.800 0.105 0.000 2.131 269 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.201 269 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.201 269 G C -0.229 174.759 174.900 0.147 0.000 1.000 269 G CA 0.132 45.290 45.100 0.098 0.000 0.680 269 G HN 0.567 nan 8.290 nan 0.000 0.514 270 W N 1.775 123.103 121.300 0.047 0.000 2.187 270 W HA 0.513 5.173 4.660 -0.001 0.000 0.348 270 W C 0.494 177.101 176.519 0.147 0.000 1.282 270 W CA 0.960 58.354 57.345 0.082 0.000 1.271 270 W CB 0.465 30.035 29.460 0.183 0.000 1.170 270 W HN 0.770 nan 8.180 nan 0.000 0.583 271 Q N 3.935 123.171 119.800 -0.940 0.000 2.438 271 Q HA 0.738 5.078 4.340 -0.001 0.000 0.272 271 Q C -1.884 173.515 176.000 -1.002 0.000 0.994 271 Q CA -1.011 54.207 55.803 -0.975 0.000 0.887 271 Q CB 1.388 29.898 28.738 -0.379 0.000 1.432 271 Q HN 0.758 nan 8.270 nan 0.000 0.392 272 A N 1.650 123.929 122.820 -0.901 0.000 2.552 272 A HA 0.940 5.259 4.320 -0.001 0.000 0.288 272 A C -1.871 175.474 177.584 -0.399 0.000 1.193 272 A CA -0.790 51.034 52.037 -0.355 0.000 0.713 272 A CB 1.428 20.343 19.000 -0.141 0.000 1.305 272 A HN 0.581 nan 8.150 nan 0.000 0.424 273 F N -0.626 119.297 119.950 -0.045 0.000 2.588 273 F HA 0.578 5.104 4.527 -0.001 0.000 0.310 273 F C 0.912 176.720 175.800 0.012 0.000 1.082 273 F CA -0.297 57.716 58.000 0.021 0.000 0.929 273 F CB 2.367 41.371 39.000 0.006 0.000 1.254 273 F HN 0.794 nan 8.300 nan 0.000 0.455 274 G N 1.072 110.018 108.800 0.243 0.000 2.378 274 G HA2 0.184 4.144 3.960 -0.001 0.000 0.255 274 G HA3 0.184 4.144 3.960 -0.001 0.000 0.255 274 G C -0.967 174.189 174.900 0.428 0.000 1.270 274 G CA -0.288 44.957 45.100 0.242 0.000 0.876 274 G HN 0.537 nan 8.290 nan 0.000 0.521 275 D N 1.716 122.359 120.400 0.405 0.000 2.325 275 D HA 0.468 5.108 4.640 -0.001 0.000 0.251 275 D C -0.402 176.177 176.300 0.466 0.000 1.196 275 D CA 0.193 54.375 54.000 0.303 0.000 0.866 275 D CB 0.413 41.325 40.800 0.188 0.000 1.101 275 D HN 0.259 nan 8.370 nan 0.000 0.476 276 F N -0.032 119.982 119.950 0.107 0.000 2.725 276 F HA 0.374 4.901 4.527 -0.000 0.000 0.311 276 F C -1.343 174.486 175.800 0.049 0.000 1.121 276 F CA -1.061 56.995 58.000 0.094 0.000 0.978 276 F CB 0.310 39.397 39.000 0.146 0.000 1.274 276 F HN -0.012 nan 8.300 nan 0.000 0.440 277 S N 2.397 118.140 115.700 0.071 0.000 2.687 277 S HA 0.465 4.935 4.470 -0.001 0.000 0.283 277 S C -2.097 172.551 174.600 0.079 0.000 1.170 277 S CA -1.224 56.957 58.200 -0.032 0.000 1.008 277 S CB 1.693 64.900 63.200 0.012 0.000 1.026 277 S HN 0.624 nan 8.310 nan 0.000 0.541 278 P HA -0.075 nan 4.420 nan 0.000 0.220 278 P C 1.017 178.383 177.300 0.110 0.000 1.144 278 P CA 1.173 64.319 63.100 0.075 0.000 0.800 278 P CB -0.093 31.617 31.700 0.018 0.000 0.772 279 T N -1.053 113.559 114.554 0.096 0.000 2.904 279 T HA -0.082 4.268 4.350 -0.001 0.000 0.267 279 T C 0.995 175.764 174.700 0.115 0.000 1.059 279 T CA 1.189 63.343 62.100 0.090 0.000 1.137 279 T CB -0.604 68.303 68.868 0.065 0.000 0.879 279 T HN 0.200 nan 8.240 nan 0.000 0.467 280 D N 1.296 121.793 120.400 0.160 0.000 2.336 280 D HA 0.072 4.712 4.640 -0.001 0.000 0.229 280 D C -0.072 176.300 176.300 0.120 0.000 1.061 280 D CA 0.206 54.287 54.000 0.135 0.000 0.875 280 D CB 0.175 41.083 40.800 0.180 0.000 0.904 280 D HN 0.217 nan 8.370 nan 0.000 0.525 281 V N 2.023 122.031 119.914 0.157 0.000 2.270 281 V HA 0.014 4.133 4.120 -0.001 0.000 0.263 281 V C -0.073 176.095 176.094 0.124 0.000 1.066 281 V CA -0.714 61.654 62.300 0.114 0.000 0.857 281 V CB 0.226 32.131 31.823 0.136 0.000 1.099 281 V HN 0.091 nan 8.190 nan 0.000 0.476 282 H N 5.427 124.510 119.070 0.021 0.000 2.955 282 H HA 0.187 4.742 4.556 -0.001 0.000 0.290 282 H C 1.002 176.364 175.328 0.056 0.000 1.047 282 H CA -0.014 56.058 56.048 0.041 0.000 1.484 282 H CB 0.083 29.875 29.762 0.050 0.000 1.501 282 H HN 0.597 nan 8.280 nan 0.000 0.521 283 K N 4.570 124.791 120.400 -0.298 0.000 3.034 283 K HA -0.386 3.934 4.320 -0.001 0.000 0.255 283 K C 0.142 176.635 176.600 -0.177 0.000 0.903 283 K CA 1.183 57.318 56.287 -0.254 0.000 0.667 283 K CB -0.769 31.500 32.500 -0.384 0.000 1.335 283 K HN 0.952 nan 8.250 nan 0.000 0.479 284 Q N -4.191 115.482 119.800 -0.212 0.000 2.324 284 Q HA -0.272 4.068 4.340 -0.001 0.000 0.200 284 Q C -0.192 175.433 176.000 -0.625 0.000 0.645 284 Q CA 1.930 57.483 55.803 -0.417 0.000 1.377 284 Q CB -1.296 27.091 28.738 -0.585 0.000 1.486 284 Q HN 0.634 nan 8.270 nan 0.000 0.796 285 Y N -1.528 118.757 120.300 -0.025 0.000 2.675 285 Y HA 0.649 5.199 4.550 -0.000 0.000 0.248 285 Y C 0.451 176.370 175.900 0.031 0.000 1.161 285 Y CA 0.318 58.418 58.100 0.000 0.000 1.203 285 Y CB 1.556 40.012 38.460 -0.007 0.000 1.262 285 Y HN 0.239 nan 8.280 nan 0.000 0.544 286 A N 0.273 123.174 122.820 0.135 0.000 2.604 286 A HA 0.809 5.129 4.320 -0.001 0.000 0.295 286 A C -1.685 175.929 177.584 0.049 0.000 1.067 286 A CA -0.507 51.604 52.037 0.124 0.000 0.683 286 A CB 1.157 20.275 19.000 0.196 0.000 1.281 286 A HN 0.129 nan 8.150 nan 0.000 0.407 287 I N 1.244 121.815 120.570 0.002 0.000 2.534 287 I HA 0.411 4.581 4.170 -0.001 0.000 0.288 287 I C -1.057 175.019 176.117 -0.068 0.000 1.077 287 I CA -0.864 60.374 61.300 -0.104 0.000 1.051 287 I CB 2.271 40.100 38.000 -0.285 0.000 1.234 287 I HN 0.354 nan 8.210 nan 0.000 0.425 288 V N 7.164 126.986 119.914 -0.153 0.000 2.347 288 V HA 0.518 4.638 4.120 -0.001 0.000 0.280 288 V C -0.393 175.681 176.094 -0.033 0.000 1.021 288 V CA -0.399 61.729 62.300 -0.286 0.000 0.847 288 V CB 0.807 32.291 31.823 -0.565 0.000 0.990 288 V HN 0.601 nan 8.190 nan 0.000 0.444 289 F N 3.018 122.888 119.950 -0.134 0.000 2.824 289 F HA 0.844 5.371 4.527 -0.001 0.000 0.330 289 F C -0.551 175.277 175.800 0.046 0.000 1.175 289 F CA -1.780 56.229 58.000 0.014 0.000 0.974 289 F CB 1.700 40.704 39.000 0.007 0.000 1.430 289 F HN 0.147 nan 8.300 nan 0.000 0.507 290 R N 0.896 121.535 120.500 0.231 0.000 2.476 290 R HA 0.415 4.755 4.340 -0.001 0.000 0.305 290 R C -0.995 175.399 176.300 0.157 0.000 0.965 290 R CA -0.771 55.365 56.100 0.059 0.000 0.867 290 R CB 1.945 32.290 30.300 0.075 0.000 1.176 290 R HN 0.942 nan 8.270 nan 0.000 0.447 291 T N 1.464 116.003 114.554 -0.025 0.000 2.933 291 T HA 0.093 4.443 4.350 -0.001 0.000 0.306 291 T C -1.864 172.735 174.700 -0.169 0.000 1.045 291 T CA -0.983 60.982 62.100 -0.226 0.000 1.143 291 T CB 0.462 69.082 68.868 -0.414 0.000 1.003 291 T HN 0.301 nan 8.240 nan 0.000 0.540 292 P HA 0.336 nan 4.420 nan 0.000 0.282 292 P C -2.554 174.813 177.300 0.112 0.000 1.249 292 P CA -2.152 60.915 63.100 -0.056 0.000 0.806 292 P CB 0.279 31.931 31.700 -0.079 0.000 0.984 293 P HA 0.018 nan 4.420 nan 0.000 0.269 293 P C -0.533 176.817 177.300 0.084 0.000 1.215 293 P CA 0.096 63.275 63.100 0.131 0.000 0.780 293 P CB 0.333 32.073 31.700 0.066 0.000 0.898 294 Y N 2.458 122.494 120.300 -0.441 0.000 2.326 294 Y HA 0.009 4.559 4.550 -0.001 0.000 0.333 294 Y C 2.385 177.883 175.900 -0.670 0.000 1.240 294 Y CA -0.158 57.350 58.100 -0.986 0.000 1.365 294 Y CB 0.270 37.820 38.460 -1.516 0.000 1.289 294 Y HN 0.522 nan 8.280 nan 0.000 0.548 295 H N 2.059 120.208 119.070 -1.536 0.000 2.489 295 H HA -0.039 4.517 4.556 -0.001 0.000 0.293 295 H C -0.180 174.716 175.328 -0.720 0.000 1.066 295 H CA 0.969 56.437 56.048 -0.967 0.000 1.305 295 H CB 0.346 29.457 29.762 -1.086 0.000 1.386 295 H HN 0.350 nan 8.280 nan 0.000 0.551 296 K N 0.232 120.066 120.400 -0.943 0.000 2.358 296 K HA 0.190 4.509 4.320 -0.001 0.000 0.260 296 K C 0.153 176.640 176.600 -0.188 0.000 0.956 296 K CA -0.641 55.449 56.287 -0.329 0.000 0.834 296 K CB 1.684 34.054 32.500 -0.216 0.000 1.102 296 K HN -0.039 nan 8.250 nan 0.000 0.431 297 M N 2.723 122.260 119.600 -0.106 0.000 2.486 297 M HA 0.125 4.604 4.480 -0.001 0.000 0.264 297 M C 0.407 176.686 176.300 -0.035 0.000 1.125 297 M CA 1.315 56.576 55.300 -0.064 0.000 1.144 297 M CB 0.411 32.981 32.600 -0.050 0.000 1.353 297 M HN 0.410 nan 8.290 nan 0.000 0.466 298 K N 1.655 122.039 120.400 -0.026 0.000 2.994 298 K HA 0.263 4.582 4.320 -0.001 0.000 0.231 298 K C -0.185 176.414 176.600 -0.002 0.000 1.174 298 K CA -0.189 56.092 56.287 -0.011 0.000 1.221 298 K CB -0.694 31.802 32.500 -0.007 0.000 1.166 298 K HN 0.423 nan 8.250 nan 0.000 0.453 299 I N -2.523 118.046 120.570 -0.001 0.000 2.882 299 I HA 0.075 4.245 4.170 -0.001 0.000 0.286 299 I C 0.788 176.908 176.117 0.006 0.000 1.139 299 I CA -0.223 61.080 61.300 0.006 0.000 1.379 299 I CB 0.906 38.901 38.000 -0.009 0.000 1.410 299 I HN 0.006 nan 8.210 nan 0.000 0.594 300 E N 2.533 122.739 120.200 0.010 0.000 2.244 300 E HA 0.086 4.435 4.350 -0.001 0.000 0.196 300 E C 0.134 176.744 176.600 0.017 0.000 0.939 300 E CA 0.465 56.874 56.400 0.015 0.000 0.884 300 E CB 0.272 29.980 29.700 0.014 0.000 0.850 300 E HN 0.653 nan 8.360 nan 0.000 0.481 301 R N 0.934 121.441 120.500 0.011 0.000 2.778 301 R HA 0.504 4.844 4.340 -0.001 0.000 0.277 301 R C -2.889 173.412 176.300 0.002 0.000 0.977 301 R CA -2.653 53.453 56.100 0.011 0.000 0.950 301 R CB -0.641 29.664 30.300 0.008 0.000 1.165 301 R HN -0.308 nan 8.270 nan 0.000 0.474 302 P HA -0.034 nan 4.420 nan 0.000 0.250 302 P C -0.390 176.894 177.300 -0.027 0.000 1.161 302 P CA 0.179 63.283 63.100 0.005 0.000 0.863 302 P CB 0.131 31.835 31.700 0.007 0.000 0.827 303 V N 4.531 124.401 119.914 -0.073 0.000 2.530 303 V HA 0.170 4.290 4.120 -0.001 0.000 0.282 303 V C 0.757 176.823 176.094 -0.046 0.000 1.048 303 V CA 0.221 62.439 62.300 -0.137 0.000 0.997 303 V CB 0.956 32.498 31.823 -0.469 0.000 0.987 303 V HN 0.406 nan 8.190 nan 0.000 0.477 304 T N 4.880 119.444 114.554 0.016 0.000 2.779 304 T HA 0.653 5.003 4.350 -0.001 0.000 0.280 304 T C -0.162 174.672 174.700 0.224 0.000 0.987 304 T CA -0.436 61.721 62.100 0.095 0.000 0.966 304 T CB 1.543 70.456 68.868 0.074 0.000 0.933 304 T HN 0.762 nan 8.240 nan 0.000 0.442 305 V N 0.443 120.558 119.914 0.334 0.000 3.164 305 V HA 0.801 4.921 4.120 -0.001 0.000 0.313 305 V C -1.098 175.310 176.094 0.522 0.000 1.188 305 V CA -1.396 61.168 62.300 0.440 0.000 1.058 305 V CB 1.577 33.751 31.823 0.584 0.000 1.110 305 V HN 0.828 nan 8.190 nan 0.000 0.453 306 F N 1.111 120.901 119.950 -0.267 0.000 2.497 306 F HA 0.856 5.383 4.527 -0.000 0.000 0.331 306 F C -0.157 175.254 175.800 -0.649 0.000 1.060 306 F CA -1.148 56.574 58.000 -0.463 0.000 0.989 306 F CB 1.971 40.594 39.000 -0.628 0.000 1.245 306 F HN 0.694 nan 8.300 nan 0.000 0.486 307 L N 0.970 122.018 121.223 -0.291 0.000 2.466 307 L HA 0.657 4.997 4.340 -0.001 0.000 0.258 307 L C -1.527 175.269 176.870 -0.125 0.000 0.973 307 L CA -0.773 53.805 54.840 -0.437 0.000 0.826 307 L CB 2.388 43.839 42.059 -1.014 0.000 1.372 307 L HN 0.775 nan 8.230 nan 0.000 0.409 308 Q N 2.322 122.097 119.800 -0.042 0.000 2.391 308 Q HA 0.598 4.938 4.340 -0.001 0.000 0.279 308 Q C -1.805 174.179 176.000 -0.026 0.000 1.028 308 Q CA -1.013 54.800 55.803 0.016 0.000 0.836 308 Q CB 2.401 31.217 28.738 0.129 0.000 1.414 308 Q HN 0.788 nan 8.270 nan 0.000 0.397 309 L N 1.969 123.179 121.223 -0.022 0.000 2.416 309 L HA 0.465 4.805 4.340 -0.001 0.000 0.272 309 L C -0.122 176.756 176.870 0.013 0.000 1.161 309 L CA -0.031 54.800 54.840 -0.016 0.000 0.845 309 L CB 0.623 42.674 42.059 -0.014 0.000 1.119 309 L HN 0.697 nan 8.230 nan 0.000 0.464 310 K N 3.182 123.606 120.400 0.039 0.000 2.498 310 K HA 0.454 4.773 4.320 -0.001 0.000 0.254 310 K C -0.979 175.657 176.600 0.061 0.000 0.933 310 K CA -0.812 55.504 56.287 0.048 0.000 0.806 310 K CB 1.917 34.455 32.500 0.063 0.000 1.301 310 K HN 0.505 nan 8.250 nan 0.000 0.432 311 R N 2.251 122.774 120.500 0.038 0.000 2.500 311 R HA 0.220 4.559 4.340 -0.001 0.000 0.275 311 R C 0.653 176.970 176.300 0.029 0.000 1.051 311 R CA -0.280 55.838 56.100 0.031 0.000 1.088 311 R CB 0.973 31.282 30.300 0.015 0.000 1.063 311 R HN 0.596 nan 8.270 nan 0.000 0.511 312 K N 1.175 121.584 120.400 0.016 0.000 2.166 312 K HA -0.066 4.254 4.320 -0.001 0.000 0.201 312 K C 1.991 178.586 176.600 -0.008 0.000 1.052 312 K CA 0.700 56.986 56.287 -0.002 0.000 0.969 312 K CB 0.120 32.607 32.500 -0.022 0.000 0.761 312 K HN 0.265 nan 8.250 nan 0.000 0.459 313 R N 1.111 121.607 120.500 -0.007 0.000 2.064 313 R HA -0.061 4.279 4.340 -0.001 0.000 0.228 313 R C 2.135 178.431 176.300 -0.007 0.000 1.144 313 R CA 2.148 58.242 56.100 -0.009 0.000 0.932 313 R CB -1.027 29.268 30.300 -0.009 0.000 0.833 313 R HN 0.202 nan 8.270 nan 0.000 0.429 314 G N -2.214 106.584 108.800 -0.003 0.000 2.411 314 G HA2 0.178 4.138 3.960 -0.001 0.000 0.213 314 G HA3 0.178 4.138 3.960 -0.001 0.000 0.213 314 G C 1.032 175.931 174.900 -0.003 0.000 1.166 314 G CA 0.625 45.723 45.100 -0.003 0.000 0.802 314 G HN 0.761 nan 8.290 nan 0.000 0.533 315 G N -0.131 108.670 108.800 0.002 0.000 2.179 315 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.220 315 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.220 315 G C -0.039 174.860 174.900 -0.002 0.000 0.990 315 G CA 0.221 45.321 45.100 0.001 0.000 0.646 315 G HN 0.521 nan 8.290 nan 0.000 0.517 316 D N -0.003 120.397 120.400 0.001 0.000 2.364 316 D HA 0.472 5.111 4.640 -0.001 0.000 0.236 316 D C 1.043 177.345 176.300 0.003 0.000 1.221 316 D CA 0.983 54.983 54.000 0.001 0.000 0.891 316 D CB 1.445 42.247 40.800 0.004 0.000 1.190 316 D HN 1.157 nan 8.370 nan 0.000 0.449 317 V N -3.014 116.902 119.914 0.003 0.000 3.103 317 V HA 0.846 4.965 4.120 -0.001 0.000 0.311 317 V C -0.690 175.413 176.094 0.014 0.000 1.322 317 V CA -0.897 61.408 62.300 0.007 0.000 1.063 317 V CB 1.616 33.439 31.823 -0.001 0.000 1.090 317 V HN 0.657 nan 8.190 nan 0.000 0.462 318 S N -0.922 114.790 115.700 0.020 0.000 2.566 318 S HA 0.524 4.994 4.470 -0.001 0.000 0.298 318 S C -0.752 173.868 174.600 0.033 0.000 1.083 318 S CA -0.634 57.579 58.200 0.022 0.000 0.978 318 S CB 1.621 64.831 63.200 0.016 0.000 1.073 318 S HN 0.831 nan 8.310 nan 0.000 0.491 319 D N 3.245 123.662 120.400 0.028 0.000 2.426 319 D HA 0.091 4.731 4.640 -0.001 0.000 0.261 319 D C 0.707 177.027 176.300 0.032 0.000 1.245 319 D CA 0.625 54.645 54.000 0.033 0.000 0.917 319 D CB 0.555 41.365 40.800 0.017 0.000 1.123 319 D HN 0.725 nan 8.370 nan 0.000 0.508 320 S N 3.161 118.906 115.700 0.074 0.000 2.569 320 S HA 0.112 4.581 4.470 -0.001 0.000 0.274 320 S C 0.385 174.964 174.600 -0.035 0.000 1.353 320 S CA -0.205 58.037 58.200 0.071 0.000 1.023 320 S CB 1.792 65.140 63.200 0.247 0.000 0.876 320 S HN 0.272 nan 8.310 nan 0.000 0.540 321 K N 0.894 121.250 120.400 -0.073 0.000 2.331 321 K HA 0.439 4.759 4.320 -0.001 0.000 0.238 321 K C -0.391 176.113 176.600 -0.160 0.000 1.058 321 K CA -0.777 55.441 56.287 -0.115 0.000 0.871 321 K CB 1.114 33.577 32.500 -0.061 0.000 1.292 321 K HN 0.762 nan 8.250 nan 0.000 0.470 322 Q N -0.019 119.697 119.800 -0.140 0.000 2.241 322 Q HA 0.586 4.926 4.340 -0.001 0.000 0.262 322 Q C -1.329 174.698 176.000 0.044 0.000 1.014 322 Q CA -0.803 54.942 55.803 -0.097 0.000 0.885 322 Q CB 1.817 30.456 28.738 -0.165 0.000 1.311 322 Q HN 0.420 nan 8.270 nan 0.000 0.461 323 F N -0.097 119.813 119.950 -0.068 0.000 2.604 323 F HA 0.373 4.900 4.527 -0.001 0.000 0.316 323 F C -1.358 174.392 175.800 -0.083 0.000 1.136 323 F CA -0.280 57.682 58.000 -0.063 0.000 0.989 323 F CB 2.020 41.001 39.000 -0.031 0.000 1.258 323 F HN 0.377 nan 8.300 nan 0.000 0.451 324 T N 5.247 119.335 114.554 -0.778 0.000 2.794 324 T HA 0.386 4.735 4.350 -0.001 0.000 0.280 324 T C -1.338 173.040 174.700 -0.537 0.000 0.987 324 T CA -0.216 61.612 62.100 -0.453 0.000 0.993 324 T CB 0.662 69.372 68.868 -0.264 0.000 0.939 324 T HN 0.356 nan 8.240 nan 0.000 0.449 325 Y N 3.229 123.446 120.300 -0.140 0.000 2.404 325 Y HA 0.367 4.917 4.550 -0.001 0.000 0.344 325 Y C 0.237 176.074 175.900 -0.104 0.000 0.970 325 Y CA -1.291 56.750 58.100 -0.098 0.000 1.180 325 Y CB 0.200 38.547 38.460 -0.189 0.000 1.138 325 Y HN 0.638 nan 8.280 nan 0.000 0.510 326 Y N 2.861 123.182 120.300 0.036 0.000 2.309 326 Y HA 0.612 5.162 4.550 -0.001 0.000 0.327 326 Y C -2.818 173.106 175.900 0.040 0.000 1.172 326 Y CA -4.164 53.940 58.100 0.007 0.000 1.280 326 Y CB 0.153 38.600 38.460 -0.023 0.000 1.234 326 Y HN 0.412 nan 8.280 nan 0.000 0.512 327 P HA -0.108 nan 4.420 nan 0.000 0.262 327 P C -0.337 176.988 177.300 0.041 0.000 1.182 327 P CA -0.114 63.010 63.100 0.039 0.000 0.761 327 P CB 0.658 32.398 31.700 0.067 0.000 0.795 328 V N 6.667 126.563 119.914 -0.029 0.000 2.442 328 V HA -0.044 4.075 4.120 -0.001 0.000 0.272 328 V C 0.511 176.646 176.094 0.068 0.000 0.989 328 V CA 0.171 62.466 62.300 -0.009 0.000 1.123 328 V CB -0.281 31.530 31.823 -0.020 0.000 1.008 328 V HN 0.322 nan 8.190 nan 0.000 0.469 329 V N 8.134 128.136 119.914 0.147 0.000 3.032 329 V HA 0.156 4.275 4.120 -0.001 0.000 0.307 329 V C 1.076 177.214 176.094 0.074 0.000 1.097 329 V CA -0.248 62.124 62.300 0.121 0.000 1.191 329 V CB 0.924 32.832 31.823 0.142 0.000 0.964 329 V HN 1.021 nan 8.190 nan 0.000 0.494 330 E N 3.807 124.038 120.200 0.052 0.000 2.683 330 E HA 0.250 4.600 4.350 -0.001 0.000 0.266 330 E C -0.302 176.320 176.600 0.036 0.000 1.434 330 E CA 0.339 56.761 56.400 0.037 0.000 1.137 330 E CB 0.307 30.024 29.700 0.028 0.000 0.992 330 E HN 0.905 nan 8.360 nan 0.000 0.607 331 D N 0.000 120.416 120.400 0.027 0.000 6.856 331 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 331 D CA 0.000 54.015 54.000 0.024 0.000 0.868 331 D CB 0.000 40.817 40.800 0.029 0.000 0.688 331 D HN 0.000 nan 8.370 nan 0.000 0.683