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 1my7_1_B DATA FIRST_RESID 191 DATA SEQUENCE TAELKICRVN RRSGSCLGGD EIFLLCDKVQ KEDIEVYFTG PGWEARGSFS DATA SEQUENCE QADVHRQVAI VFRTPPYADP SLQAPVRVSM QLRRPSDREL SEPMEFQYLP DATA SEQUENCE DT 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 191 T HA 0.000 nan 4.350 nan 0.000 0.228 191 T C 0.000 174.695 174.700 -0.008 0.000 1.109 191 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 191 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 192 A N 2.378 125.194 122.820 -0.007 0.000 6.507 192 A HA 0.029 4.350 4.320 0.000 0.000 0.242 192 A C -0.352 177.227 177.584 -0.008 0.000 2.201 192 A CA 0.467 52.500 52.037 -0.006 0.000 0.699 192 A CB -0.665 18.332 19.000 -0.005 0.000 0.971 192 A HN 0.777 nan 8.150 nan 0.000 0.369 193 E N -1.651 118.545 120.200 -0.007 0.000 2.366 193 E HA 0.601 4.951 4.350 0.000 0.000 0.278 193 E C -1.235 175.360 176.600 -0.009 0.000 0.923 193 E CA -0.839 55.555 56.400 -0.010 0.000 0.761 193 E CB 1.641 31.336 29.700 -0.009 0.000 1.231 193 E HN 0.622 nan 8.360 nan 0.000 0.443 194 L N 2.170 123.385 121.223 -0.013 0.000 2.326 194 L HA 0.472 4.813 4.340 0.000 0.000 0.278 194 L C -0.063 176.801 176.870 -0.010 0.000 1.092 194 L CA -0.174 54.658 54.840 -0.012 0.000 0.810 194 L CB 0.597 42.644 42.059 -0.020 0.000 1.153 194 L HN 0.319 nan 8.230 nan 0.000 0.439 195 K N 4.189 124.586 120.400 -0.005 0.000 2.535 195 K HA 0.484 4.804 4.320 0.000 0.000 0.250 195 K C -1.321 175.282 176.600 0.005 0.000 0.948 195 K CA -0.563 55.724 56.287 -0.001 0.000 0.796 195 K CB 1.735 34.237 32.500 0.003 0.000 1.216 195 K HN 0.504 nan 8.250 nan 0.000 0.432 196 I N 4.823 125.397 120.570 0.007 0.000 2.352 196 I HA 0.083 4.254 4.170 0.000 0.000 0.290 196 I C 0.825 176.956 176.117 0.024 0.000 1.036 196 I CA -0.662 60.649 61.300 0.018 0.000 1.336 196 I CB 0.946 38.958 38.000 0.019 0.000 1.407 196 I HN 0.780 nan 8.210 nan 0.000 0.497 197 C N 4.817 124.135 119.300 0.030 0.000 2.541 197 C HA 0.244 4.704 4.460 0.000 0.000 0.284 197 C C 1.168 176.180 174.990 0.036 0.000 1.341 197 C CA 0.080 59.116 59.018 0.030 0.000 1.732 197 C CB -0.286 27.472 27.740 0.030 0.000 2.126 197 C HN 0.707 nan 8.230 nan 0.000 0.505 198 R N -0.181 120.347 120.500 0.047 0.000 2.663 198 R HA 0.551 4.891 4.340 0.000 0.000 0.267 198 R C -1.841 174.501 176.300 0.070 0.000 1.038 198 R CA -0.066 56.064 56.100 0.050 0.000 0.886 198 R CB 2.044 32.368 30.300 0.041 0.000 1.249 198 R HN 0.218 nan 8.270 nan 0.000 0.463 199 V N 0.678 120.635 119.914 0.071 0.000 3.102 199 V HA 0.473 4.593 4.120 0.000 0.000 0.312 199 V C 0.404 176.539 176.094 0.069 0.000 1.135 199 V CA -0.786 61.570 62.300 0.093 0.000 1.022 199 V CB 2.069 33.963 31.823 0.118 0.000 1.056 199 V HN 0.975 nan 8.190 nan 0.000 0.436 200 N N 1.176 119.921 118.700 0.075 0.000 2.416 200 N HA 0.018 4.758 4.740 0.000 0.000 0.177 200 N C 0.429 175.953 175.510 0.024 0.000 1.036 200 N CA 0.546 53.609 53.050 0.022 0.000 0.901 200 N CB 0.161 38.642 38.487 -0.009 0.000 0.976 200 N HN 0.969 nan 8.380 nan 0.000 0.444 201 R N -1.491 119.047 120.500 0.064 0.000 2.629 201 R HA 0.443 4.783 4.340 0.000 0.000 0.266 201 R C -0.861 175.509 176.300 0.117 0.000 1.051 201 R CA -0.791 55.342 56.100 0.056 0.000 0.895 201 R CB 1.148 31.475 30.300 0.045 0.000 1.246 201 R HN -0.196 nan 8.270 nan 0.000 0.459 202 R N 0.647 121.153 120.500 0.010 0.000 2.577 202 R HA 0.216 4.557 4.340 0.000 0.000 0.344 202 R C -0.518 175.454 176.300 -0.547 0.000 1.037 202 R CA 0.137 56.215 56.100 -0.036 0.000 1.102 202 R CB 1.146 31.430 30.300 -0.026 0.000 1.313 202 R HN 0.811 nan 8.270 nan 0.000 0.561 203 S N -1.542 113.775 115.700 -0.638 0.000 2.588 203 S HA 0.852 5.322 4.470 0.000 0.000 0.269 203 S C -0.431 173.864 174.600 -0.509 0.000 1.157 203 S CA -0.588 57.015 58.200 -0.995 0.000 0.824 203 S CB 2.612 65.510 63.200 -0.504 0.000 1.126 203 S HN 0.165 nan 8.310 nan 0.000 0.464 204 G N 0.077 108.650 108.800 -0.379 0.000 2.495 204 G HA2 0.547 4.507 3.960 0.000 0.000 0.294 204 G HA3 0.547 4.507 3.960 0.000 0.000 0.294 204 G C -0.990 173.952 174.900 0.070 0.000 1.397 204 G CA -0.132 44.963 45.100 -0.008 0.000 0.790 204 G HN 1.210 nan 8.290 nan 0.000 0.486 205 S N -1.282 114.497 115.700 0.132 0.000 2.572 205 S HA 0.180 4.650 4.470 0.000 0.000 0.279 205 S C 1.934 176.722 174.600 0.313 0.000 1.341 205 S CA 0.131 58.425 58.200 0.158 0.000 1.043 205 S CB -0.009 63.253 63.200 0.105 0.000 0.887 205 S HN 1.607 nan 8.310 nan 0.000 0.516 206 C N 4.750 124.186 119.300 0.227 0.000 2.449 206 C HA 0.173 4.633 4.460 0.000 0.000 0.283 206 C C 1.961 176.979 174.990 0.046 0.000 1.453 206 C CA -0.134 58.964 59.018 0.133 0.000 1.779 206 C CB -1.882 25.882 27.740 0.040 0.000 1.779 206 C HN 0.826 nan 8.230 nan 0.000 0.546 207 L N 1.415 122.688 121.223 0.084 0.000 2.554 207 L HA 0.299 4.639 4.340 0.000 0.000 0.226 207 L C 1.750 178.667 176.870 0.079 0.000 1.137 207 L CA 0.793 55.664 54.840 0.051 0.000 0.863 207 L CB -1.158 40.928 42.059 0.045 0.000 0.985 207 L HN 0.708 nan 8.230 nan 0.000 0.451 208 G N -0.082 108.812 108.800 0.155 0.000 2.750 208 G HA2 -0.031 3.929 3.960 0.000 0.000 0.228 208 G HA3 -0.031 3.929 3.960 0.000 0.000 0.228 208 G C 0.653 175.621 174.900 0.113 0.000 1.367 208 G CA -0.284 44.918 45.100 0.170 0.000 0.871 208 G HN 0.631 nan 8.290 nan 0.000 0.560 209 G N -1.642 107.214 108.800 0.093 0.000 2.175 209 G HA2 -0.159 3.801 3.960 0.000 0.000 0.244 209 G HA3 -0.159 3.801 3.960 0.000 0.000 0.244 209 G C 0.069 175.005 174.900 0.060 0.000 0.982 209 G CA 1.092 46.235 45.100 0.071 0.000 0.641 209 G HN 1.245 nan 8.290 nan 0.000 0.527 210 D N 0.821 121.259 120.400 0.064 0.000 2.304 210 D HA 0.367 5.008 4.640 0.000 0.000 0.250 210 D C 0.400 176.694 176.300 -0.010 0.000 1.107 210 D CA -0.075 53.952 54.000 0.045 0.000 0.885 210 D CB 1.385 42.232 40.800 0.078 0.000 1.192 210 D HN 0.489 nan 8.370 nan 0.000 0.436 211 E N 2.246 122.440 120.200 -0.009 0.000 2.259 211 E HA 0.183 4.533 4.350 0.000 0.000 0.281 211 E C -0.598 175.945 176.600 -0.095 0.000 1.037 211 E CA -0.532 55.833 56.400 -0.057 0.000 0.854 211 E CB 0.520 30.245 29.700 0.042 0.000 1.051 211 E HN 0.252 nan 8.360 nan 0.000 0.409 212 I N 4.881 125.216 120.570 -0.391 0.000 2.441 212 I HA 0.286 4.456 4.170 0.000 0.000 0.295 212 I C -0.569 175.343 176.117 -0.342 0.000 0.994 212 I CA -0.652 60.398 61.300 -0.418 0.000 1.144 212 I CB 0.824 38.258 38.000 -0.943 0.000 1.314 212 I HN 0.515 nan 8.210 nan 0.000 0.445 213 F N 6.017 125.838 119.950 -0.215 0.000 2.411 213 F HA 0.501 5.028 4.527 0.000 0.000 0.352 213 F C 0.024 175.795 175.800 -0.050 0.000 1.123 213 F CA -0.581 57.349 58.000 -0.116 0.000 1.044 213 F CB 1.468 40.422 39.000 -0.077 0.000 1.135 213 F HN 0.228 nan 8.300 nan 0.000 0.461 214 L N 5.860 127.132 121.223 0.082 0.000 2.343 214 L HA 0.564 4.904 4.340 0.000 0.000 0.278 214 L C -1.505 175.413 176.870 0.080 0.000 0.996 214 L CA -0.537 54.371 54.840 0.114 0.000 0.831 214 L CB 0.994 43.164 42.059 0.185 0.000 1.232 214 L HN 0.479 nan 8.230 nan 0.000 0.413 215 L N 5.416 126.690 121.223 0.085 0.000 2.292 215 L HA 0.560 4.900 4.340 0.000 0.000 0.284 215 L C -0.152 176.747 176.870 0.049 0.000 1.065 215 L CA -0.599 54.283 54.840 0.070 0.000 0.806 215 L CB 1.189 43.292 42.059 0.074 0.000 1.175 215 L HN 0.755 nan 8.230 nan 0.000 0.431 216 C N -0.717 118.606 119.300 0.038 0.000 3.318 216 C HA 0.619 5.079 4.460 0.000 0.000 0.329 216 C C -0.370 174.633 174.990 0.021 0.000 1.449 216 C CA -1.092 57.941 59.018 0.024 0.000 1.397 216 C CB 1.711 29.458 27.740 0.011 0.000 1.810 216 C HN 0.627 nan 8.230 nan 0.000 0.449 217 D N 0.745 121.153 120.400 0.014 0.000 2.358 217 D HA 0.227 4.867 4.640 0.000 0.000 0.244 217 D C -0.133 176.172 176.300 0.009 0.000 1.163 217 D CA -0.029 53.977 54.000 0.011 0.000 0.945 217 D CB 0.615 41.419 40.800 0.007 0.000 1.152 217 D HN 0.698 nan 8.370 nan 0.000 0.451 218 K N 0.614 121.018 120.400 0.007 0.000 2.513 218 K HA 0.047 4.367 4.320 0.000 0.000 0.275 218 K C -0.561 176.042 176.600 0.005 0.000 1.025 218 K CA 0.183 56.473 56.287 0.005 0.000 1.125 218 K CB -0.087 32.414 32.500 0.002 0.000 0.843 218 K HN 0.276 nan 8.250 nan 0.000 0.486 219 V N 0.923 120.841 119.914 0.008 0.000 3.102 219 V HA 0.393 4.513 4.120 0.000 0.000 0.312 219 V C -1.132 174.973 176.094 0.018 0.000 1.135 219 V CA -1.130 61.178 62.300 0.013 0.000 1.022 219 V CB 1.897 33.731 31.823 0.018 0.000 1.056 219 V HN 0.772 nan 8.190 nan 0.000 0.436 220 Q N 1.418 121.232 119.800 0.023 0.000 2.340 220 Q HA 0.343 4.684 4.340 0.000 0.000 0.259 220 Q C 0.767 176.794 176.000 0.046 0.000 0.964 220 Q CA -0.537 55.281 55.803 0.025 0.000 0.900 220 Q CB 2.045 30.793 28.738 0.016 0.000 1.228 220 Q HN 0.911 nan 8.270 nan 0.000 0.449 221 K N 1.466 121.897 120.400 0.053 0.000 2.286 221 K HA -0.232 4.088 4.320 0.000 0.000 0.203 221 K C 0.412 177.056 176.600 0.073 0.000 1.045 221 K CA 1.739 58.078 56.287 0.087 0.000 0.935 221 K CB 0.122 32.668 32.500 0.078 0.000 0.737 221 K HN 0.516 nan 8.250 nan 0.000 0.460 222 E N 0.481 120.704 120.200 0.039 0.000 2.478 222 E HA -0.026 4.324 4.350 0.000 0.000 0.194 222 E C -0.059 176.548 176.600 0.011 0.000 1.045 222 E CA 0.326 56.736 56.400 0.017 0.000 0.868 222 E CB 0.301 30.006 29.700 0.008 0.000 0.885 222 E HN 0.245 nan 8.360 nan 0.000 0.505 223 D N 0.586 121.001 120.400 0.025 0.000 2.945 223 D HA 0.234 4.874 4.640 0.000 0.000 0.340 223 D C -1.505 174.818 176.300 0.038 0.000 1.240 223 D CA -0.327 53.684 54.000 0.019 0.000 0.749 223 D CB 0.161 40.966 40.800 0.009 0.000 1.217 223 D HN -0.048 nan 8.370 nan 0.000 0.514 224 I N 0.239 120.851 120.570 0.070 0.000 2.775 224 I HA 0.467 4.637 4.170 0.000 0.000 0.295 224 I C -1.379 174.856 176.117 0.196 0.000 1.287 224 I CA -0.300 61.072 61.300 0.121 0.000 1.029 224 I CB 1.972 40.056 38.000 0.141 0.000 1.282 224 I HN -0.043 nan 8.210 nan 0.000 0.426 225 E N 4.278 124.598 120.200 0.200 0.000 2.429 225 E HA 0.707 5.057 4.350 0.000 0.000 0.276 225 E C -1.734 174.979 176.600 0.188 0.000 0.953 225 E CA -0.959 55.582 56.400 0.234 0.000 0.787 225 E CB 2.745 32.558 29.700 0.188 0.000 1.307 225 E HN 0.270 nan 8.360 nan 0.000 0.458 226 V N 2.054 122.034 119.914 0.109 0.000 2.444 226 V HA 0.368 4.488 4.120 0.000 0.000 0.294 226 V C -1.382 174.657 176.094 -0.092 0.000 1.022 226 V CA -0.682 61.524 62.300 -0.158 0.000 0.850 226 V CB 0.703 32.107 31.823 -0.698 0.000 0.992 226 V HN 0.543 nan 8.190 nan 0.000 0.426 227 Y N 3.821 123.963 120.300 -0.263 0.000 2.446 227 Y HA 0.711 5.261 4.550 0.000 0.000 0.338 227 Y C -0.466 175.229 175.900 -0.342 0.000 1.055 227 Y CA -0.965 57.026 58.100 -0.181 0.000 1.101 227 Y CB 1.997 40.374 38.460 -0.139 0.000 1.221 227 Y HN 0.513 nan 8.280 nan 0.000 0.460 228 F N 1.011 120.961 119.950 -0.001 0.000 2.493 228 F HA 0.601 5.129 4.527 0.000 0.000 0.329 228 F C -0.233 175.587 175.800 0.033 0.000 1.126 228 F CA -0.686 57.384 58.000 0.117 0.000 0.937 228 F CB 2.074 41.258 39.000 0.307 0.000 1.146 228 F HN 0.240 nan 8.300 nan 0.000 0.442 229 T N 1.624 116.388 114.554 0.350 0.000 2.912 229 T HA 0.810 5.161 4.350 0.000 0.000 0.299 229 T C -0.286 174.692 174.700 0.462 0.000 1.052 229 T CA -1.013 61.265 62.100 0.297 0.000 0.996 229 T CB 1.991 70.959 68.868 0.168 0.000 1.070 229 T HN 0.869 nan 8.240 nan 0.000 0.465 230 G N 1.590 110.705 108.800 0.524 0.000 2.708 230 G HA2 0.703 4.663 3.960 0.000 0.000 0.289 230 G HA3 0.703 4.663 3.960 0.000 0.000 0.289 230 G C -3.251 171.860 174.900 0.352 0.000 1.416 230 G CA -1.508 43.872 45.100 0.466 0.000 0.829 230 G HN 0.467 nan 8.290 nan 0.000 0.480 231 P HA 0.261 nan 4.420 nan 0.000 0.263 231 P C 0.937 178.370 177.300 0.221 0.000 1.195 231 P CA 1.656 64.874 63.100 0.196 0.000 0.762 231 P CB 0.877 32.669 31.700 0.154 0.000 0.799 232 G N 1.139 110.046 108.800 0.177 0.000 2.203 232 G HA2 -0.229 3.732 3.960 0.000 0.000 0.263 232 G HA3 -0.229 3.732 3.960 0.000 0.000 0.263 232 G C -0.518 174.535 174.900 0.254 0.000 1.012 232 G CA 0.056 45.256 45.100 0.167 0.000 0.749 232 G HN 0.573 nan 8.290 nan 0.000 0.512 233 W N 0.099 121.441 121.300 0.071 0.000 3.372 233 W HA 0.600 5.260 4.660 -0.000 0.000 0.315 233 W C -0.846 175.748 176.519 0.124 0.000 1.223 233 W CA -0.490 56.891 57.345 0.059 0.000 1.202 233 W CB 1.095 30.574 29.460 0.031 0.000 1.367 233 W HN 0.515 nan 8.180 nan 0.000 0.531 234 E N 4.000 123.663 120.200 -0.896 0.000 2.352 234 E HA 0.811 5.161 4.350 0.000 0.000 0.280 234 E C -1.797 174.148 176.600 -1.091 0.000 0.930 234 E CA -1.034 54.855 56.400 -0.853 0.000 0.765 234 E CB 1.782 31.355 29.700 -0.213 0.000 1.219 234 E HN 0.827 nan 8.360 nan 0.000 0.434 235 A N 2.637 124.883 122.820 -0.958 0.000 2.605 235 A HA 0.660 4.980 4.320 0.000 0.000 0.294 235 A C -1.246 176.086 177.584 -0.420 0.000 1.062 235 A CA -0.912 50.761 52.037 -0.607 0.000 0.682 235 A CB 1.575 20.329 19.000 -0.409 0.000 1.278 235 A HN 0.602 nan 8.150 nan 0.000 0.410 236 R N 0.363 120.615 120.500 -0.412 0.000 2.536 236 R HA 0.559 4.899 4.340 0.000 0.000 0.279 236 R C 0.669 176.950 176.300 -0.033 0.000 1.001 236 R CA -0.091 55.802 56.100 -0.346 0.000 1.027 236 R CB 1.521 31.542 30.300 -0.464 0.000 1.096 236 R HN 0.922 nan 8.270 nan 0.000 0.502 237 G N 0.227 109.067 108.800 0.066 0.000 2.483 237 G HA2 0.071 4.031 3.960 0.000 0.000 0.248 237 G HA3 0.071 4.031 3.960 0.000 0.000 0.248 237 G C -0.434 174.596 174.900 0.216 0.000 1.248 237 G CA -0.255 44.950 45.100 0.176 0.000 0.838 237 G HN 0.373 nan 8.290 nan 0.000 0.566 238 S N 1.010 116.904 115.700 0.323 0.000 2.452 238 S HA 0.744 5.215 4.470 0.000 0.000 0.284 238 S C -0.640 174.198 174.600 0.396 0.000 1.171 238 S CA -0.747 57.584 58.200 0.219 0.000 1.064 238 S CB -0.413 62.871 63.200 0.139 0.000 0.967 238 S HN 0.842 nan 8.310 nan 0.000 0.484 239 F N 1.282 121.268 119.950 0.060 0.000 2.770 239 F HA 0.715 5.242 4.527 0.000 0.000 0.313 239 F C -0.641 175.173 175.800 0.025 0.000 1.154 239 F CA -1.050 56.988 58.000 0.062 0.000 0.923 239 F CB 0.587 39.648 39.000 0.101 0.000 1.301 239 F HN 0.423 nan 8.300 nan 0.000 0.449 240 S N 0.187 115.994 115.700 0.177 0.000 2.704 240 S HA 0.388 4.858 4.470 0.000 0.000 0.305 240 S C 0.250 174.949 174.600 0.165 0.000 1.107 240 S CA -0.624 57.603 58.200 0.046 0.000 0.993 240 S CB 1.879 65.107 63.200 0.045 0.000 1.110 240 S HN 0.843 nan 8.310 nan 0.000 0.534 241 Q N 0.264 120.113 119.800 0.080 0.000 2.181 241 Q HA -0.127 4.214 4.340 0.000 0.000 0.205 241 Q C 2.234 178.308 176.000 0.123 0.000 0.980 241 Q CA 1.532 57.404 55.803 0.115 0.000 0.862 241 Q CB -0.624 28.146 28.738 0.053 0.000 0.905 241 Q HN 0.893 nan 8.270 nan 0.000 0.429 242 A N 1.274 124.154 122.820 0.099 0.000 2.121 242 A HA -0.158 4.162 4.320 0.000 0.000 0.218 242 A C 1.287 178.930 177.584 0.099 0.000 1.154 242 A CA 1.233 53.320 52.037 0.085 0.000 0.679 242 A CB -0.047 18.992 19.000 0.065 0.000 0.795 242 A HN 0.205 nan 8.150 nan 0.000 0.458 243 D N -0.485 119.998 120.400 0.138 0.000 2.340 243 D HA 0.098 4.738 4.640 0.000 0.000 0.220 243 D C -0.068 176.262 176.300 0.051 0.000 1.039 243 D CA 0.368 54.427 54.000 0.097 0.000 0.866 243 D CB 0.287 41.180 40.800 0.154 0.000 0.913 243 D HN 0.170 nan 8.370 nan 0.000 0.523 244 V N 1.654 121.627 119.914 0.098 0.000 2.348 244 V HA 0.055 4.175 4.120 0.000 0.000 0.270 244 V C -0.124 176.019 176.094 0.082 0.000 1.037 244 V CA -0.659 61.677 62.300 0.061 0.000 0.872 244 V CB 0.693 32.572 31.823 0.094 0.000 1.002 244 V HN 0.075 nan 8.190 nan 0.000 0.464 245 H N 6.907 125.966 119.070 -0.018 0.000 2.782 245 H HA 0.348 4.904 4.556 0.000 0.000 0.285 245 H C 0.836 176.168 175.328 0.008 0.000 1.093 245 H CA -0.367 55.680 56.048 -0.001 0.000 1.410 245 H CB 0.115 29.875 29.762 -0.003 0.000 1.439 245 H HN 0.521 nan 8.280 nan 0.000 0.469 246 R N 4.323 124.613 120.500 -0.349 0.000 3.502 246 R HA -0.308 4.032 4.340 0.000 0.000 0.266 246 R C 0.284 176.522 176.300 -0.104 0.000 1.077 246 R CA 1.159 57.097 56.100 -0.269 0.000 0.718 246 R CB -2.488 27.568 30.300 -0.406 0.000 1.120 246 R HN 1.067 nan 8.270 nan 0.000 0.457 247 Q N -3.036 116.735 119.800 -0.048 0.000 2.284 247 Q HA -0.267 4.073 4.340 0.000 0.000 0.205 247 Q C 0.840 176.843 176.000 0.004 0.000 0.682 247 Q CA 1.712 57.508 55.803 -0.011 0.000 1.401 247 Q CB -1.495 27.235 28.738 -0.014 0.000 1.643 247 Q HN 0.584 nan 8.270 nan 0.000 0.717 248 V N -5.075 114.849 119.914 0.016 0.000 3.252 248 V HA 0.817 4.937 4.120 0.000 0.000 0.320 248 V C 0.045 176.175 176.094 0.061 0.000 1.459 248 V CA 0.363 62.685 62.300 0.037 0.000 1.095 248 V CB 1.078 32.925 31.823 0.040 0.000 0.997 248 V HN 0.378 nan 8.190 nan 0.000 0.469 249 A N 0.605 123.465 122.820 0.067 0.000 2.574 249 A HA 0.896 5.216 4.320 0.000 0.000 0.297 249 A C -1.289 176.286 177.584 -0.015 0.000 1.062 249 A CA -0.524 51.546 52.037 0.055 0.000 0.686 249 A CB 1.769 20.838 19.000 0.115 0.000 1.285 249 A HN 0.348 nan 8.150 nan 0.000 0.403 250 I N 1.493 122.009 120.570 -0.091 0.000 2.533 250 I HA 0.484 4.654 4.170 0.000 0.000 0.290 250 I C -0.998 174.971 176.117 -0.247 0.000 1.056 250 I CA -1.041 60.129 61.300 -0.218 0.000 1.057 250 I CB 2.249 40.023 38.000 -0.376 0.000 1.240 250 I HN 0.318 nan 8.210 nan 0.000 0.423 251 V N 6.805 126.517 119.914 -0.337 0.000 2.378 251 V HA 0.547 4.667 4.120 0.000 0.000 0.288 251 V C -0.562 175.423 176.094 -0.183 0.000 1.016 251 V CA -0.470 61.527 62.300 -0.505 0.000 0.840 251 V CB 1.127 32.484 31.823 -0.776 0.000 0.994 251 V HN 0.617 nan 8.190 nan 0.000 0.431 252 F N 3.496 123.314 119.950 -0.219 0.000 2.692 252 F HA 0.833 5.360 4.527 0.000 0.000 0.320 252 F C -0.684 175.137 175.800 0.035 0.000 1.123 252 F CA -1.377 56.605 58.000 -0.029 0.000 0.961 252 F CB 1.520 40.520 39.000 -0.000 0.000 1.383 252 F HN 0.137 nan 8.300 nan 0.000 0.483 253 R N 1.391 122.080 120.500 0.315 0.000 2.460 253 R HA 0.388 4.728 4.340 0.000 0.000 0.303 253 R C -0.584 175.896 176.300 0.300 0.000 0.968 253 R CA -0.465 55.736 56.100 0.167 0.000 0.889 253 R CB 1.687 32.068 30.300 0.134 0.000 1.123 253 R HN 0.970 nan 8.270 nan 0.000 0.455 254 T N 0.719 115.345 114.554 0.120 0.000 2.926 254 T HA 0.271 4.621 4.350 0.000 0.000 0.307 254 T C -1.935 172.779 174.700 0.025 0.000 1.059 254 T CA -1.168 60.926 62.100 -0.011 0.000 1.122 254 T CB 0.799 69.567 68.868 -0.168 0.000 0.972 254 T HN 0.320 nan 8.240 nan 0.000 0.545 255 P HA 0.414 nan 4.420 nan 0.000 0.278 255 P C -2.886 174.502 177.300 0.147 0.000 1.258 255 P CA -2.244 60.904 63.100 0.079 0.000 0.811 255 P CB -0.133 31.620 31.700 0.088 0.000 1.063 256 P HA 0.135 nan 4.420 nan 0.000 0.271 256 P C -0.398 176.859 177.300 -0.071 0.000 1.216 256 P CA 0.159 63.276 63.100 0.028 0.000 0.776 256 P CB 0.065 31.776 31.700 0.019 0.000 0.881 257 Y N 2.837 122.770 120.300 -0.612 0.000 2.281 257 Y HA 0.339 4.889 4.550 0.001 0.000 0.337 257 Y C 1.657 177.133 175.900 -0.708 0.000 1.304 257 Y CA -0.255 57.153 58.100 -1.153 0.000 1.465 257 Y CB 0.442 37.980 38.460 -1.536 0.000 1.350 257 Y HN 0.500 nan 8.280 nan 0.000 0.575 258 A N 1.278 122.820 122.820 -2.130 0.000 2.019 258 A HA -0.103 4.217 4.320 0.000 0.000 0.219 258 A C 0.367 177.539 177.584 -0.687 0.000 1.164 258 A CA 1.754 53.094 52.037 -1.160 0.000 0.644 258 A CB -0.542 17.756 19.000 -1.170 0.000 0.805 258 A HN 0.650 nan 8.150 nan 0.000 0.449 259 D N -1.334 118.673 120.400 -0.656 0.000 2.440 259 D HA 0.309 4.949 4.640 0.000 0.000 0.239 259 D C -2.198 174.057 176.300 -0.075 0.000 1.084 259 D CA -2.071 51.809 54.000 -0.199 0.000 0.843 259 D CB 1.742 42.519 40.800 -0.038 0.000 1.097 259 D HN 0.046 nan 8.370 nan 0.000 0.531 260 P HA 0.036 nan 4.420 nan 0.000 0.249 260 P C 0.002 177.295 177.300 -0.013 0.000 1.229 260 P CA 0.133 63.210 63.100 -0.039 0.000 0.788 260 P CB 0.179 31.854 31.700 -0.042 0.000 1.072 261 S N -0.676 115.018 115.700 -0.009 0.000 2.422 261 S HA 0.284 4.754 4.470 0.000 0.000 0.226 261 S C -0.001 174.603 174.600 0.006 0.000 1.242 261 S CA -0.772 57.427 58.200 -0.002 0.000 1.231 261 S CB -0.607 62.589 63.200 -0.007 0.000 1.067 261 S HN -0.169 nan 8.310 nan 0.000 0.462 262 L N 2.342 123.574 121.223 0.015 0.000 2.490 262 L HA 0.289 4.629 4.340 0.000 0.000 0.274 262 L C 1.315 178.188 176.870 0.004 0.000 1.201 262 L CA 0.917 55.765 54.840 0.014 0.000 0.869 262 L CB 0.278 42.342 42.059 0.008 0.000 1.123 262 L HN 0.465 nan 8.230 nan 0.000 0.484 263 Q N 2.958 122.759 119.800 0.002 0.000 2.352 263 Q HA 0.455 4.796 4.340 0.000 0.000 0.212 263 Q C -0.185 175.811 176.000 -0.007 0.000 0.888 263 Q CA 0.485 56.287 55.803 -0.002 0.000 0.934 263 Q CB 0.791 29.529 28.738 0.000 0.000 1.093 263 Q HN 0.692 nan 8.270 nan 0.000 0.523 264 A N 0.895 123.709 122.820 -0.011 0.000 2.610 264 A HA 0.657 4.977 4.320 0.000 0.000 0.291 264 A C -2.800 174.765 177.584 -0.031 0.000 1.086 264 A CA -1.339 50.687 52.037 -0.018 0.000 0.677 264 A CB 0.874 19.866 19.000 -0.013 0.000 1.278 264 A HN -0.159 nan 8.150 nan 0.000 0.414 265 P HA 0.351 nan 4.420 nan 0.000 0.269 265 P C -0.607 176.653 177.300 -0.066 0.000 1.215 265 P CA 0.018 63.082 63.100 -0.061 0.000 0.780 265 P CB 0.679 32.340 31.700 -0.066 0.000 0.898 266 V N 0.387 120.240 119.914 -0.102 0.000 2.656 266 V HA 0.596 4.716 4.120 0.000 0.000 0.307 266 V C -0.427 175.628 176.094 -0.065 0.000 1.051 266 V CA -1.051 61.181 62.300 -0.112 0.000 0.893 266 V CB 2.111 33.769 31.823 -0.275 0.000 0.999 266 V HN 0.411 nan 8.190 nan 0.000 0.426 267 R N 3.114 123.615 120.500 0.002 0.000 2.312 267 R HA 0.816 5.157 4.340 0.000 0.000 0.311 267 R C -0.702 175.693 176.300 0.158 0.000 1.004 267 R CA -0.124 56.014 56.100 0.063 0.000 0.902 267 R CB 1.748 32.082 30.300 0.057 0.000 1.073 267 R HN 1.132 nan 8.270 nan 0.000 0.457 268 V N -0.227 119.846 119.914 0.265 0.000 3.158 268 V HA 0.659 4.779 4.120 0.000 0.000 0.311 268 V C -0.694 175.605 176.094 0.341 0.000 1.181 268 V CA -0.918 61.618 62.300 0.393 0.000 1.054 268 V CB 2.132 34.365 31.823 0.683 0.000 1.085 268 V HN 0.712 nan 8.190 nan 0.000 0.446 269 S N 1.766 117.649 115.700 0.304 0.000 2.501 269 S HA 0.736 5.206 4.470 0.000 0.000 0.301 269 S C -0.595 174.043 174.600 0.064 0.000 1.096 269 S CA -0.531 57.773 58.200 0.173 0.000 1.063 269 S CB 1.377 64.645 63.200 0.114 0.000 1.042 269 S HN 0.942 nan 8.310 nan 0.000 0.494 270 M N 3.026 122.584 119.600 -0.070 0.000 2.311 270 M HA 0.452 4.932 4.480 0.000 0.000 0.325 270 M C -1.535 174.631 176.300 -0.223 0.000 1.061 270 M CA -0.215 54.840 55.300 -0.408 0.000 0.957 270 M CB 1.102 33.408 32.600 -0.491 0.000 1.646 270 M HN 0.694 nan 8.290 nan 0.000 0.434 271 Q N 3.401 123.059 119.800 -0.237 0.000 2.418 271 Q HA 0.543 4.883 4.340 0.000 0.000 0.282 271 Q C -1.580 174.351 176.000 -0.116 0.000 1.044 271 Q CA -0.875 54.853 55.803 -0.126 0.000 0.813 271 Q CB 3.129 31.817 28.738 -0.084 0.000 1.428 271 Q HN 0.723 nan 8.270 nan 0.000 0.402 272 L N 1.508 122.683 121.223 -0.080 0.000 2.395 272 L HA 0.533 4.873 4.340 0.000 0.000 0.269 272 L C -0.078 176.763 176.870 -0.048 0.000 1.133 272 L CA -0.074 54.733 54.840 -0.055 0.000 0.812 272 L CB 0.674 42.709 42.059 -0.039 0.000 1.125 272 L HN 0.458 nan 8.230 nan 0.000 0.452 273 R N 2.283 122.770 120.500 -0.020 0.000 2.548 273 R HA 0.411 4.751 4.340 0.000 0.000 0.280 273 R C -1.315 174.972 176.300 -0.023 0.000 1.061 273 R CA -0.766 55.294 56.100 -0.067 0.000 0.915 273 R CB 1.439 31.629 30.300 -0.184 0.000 1.210 273 R HN 0.583 nan 8.270 nan 0.000 0.442 274 R N 5.274 125.749 120.500 -0.042 0.000 2.198 274 R HA 0.236 4.576 4.340 0.000 0.000 0.339 274 R C -1.757 174.522 176.300 -0.035 0.000 1.020 274 R CA -1.877 54.211 56.100 -0.020 0.000 0.864 274 R CB 1.631 31.919 30.300 -0.020 0.000 1.105 274 R HN 0.460 nan 8.270 nan 0.000 0.463 275 P HA -0.187 nan 4.420 nan 0.000 0.222 275 P C 1.057 178.342 177.300 -0.026 0.000 1.147 275 P CA 1.181 64.268 63.100 -0.020 0.000 0.790 275 P CB 0.343 32.045 31.700 0.002 0.000 0.780 276 S N 1.526 117.213 115.700 -0.021 0.000 2.348 276 S HA -0.164 4.306 4.470 0.000 0.000 0.221 276 S C 1.553 176.138 174.600 -0.026 0.000 1.033 276 S CA 1.747 59.935 58.200 -0.020 0.000 1.010 276 S CB -1.239 61.952 63.200 -0.015 0.000 0.891 276 S HN 0.228 nan 8.310 nan 0.000 0.442 277 D N -0.177 120.205 120.400 -0.031 0.000 2.433 277 D HA 0.155 4.796 4.640 0.000 0.000 0.211 277 D C 0.525 176.795 176.300 -0.049 0.000 1.114 277 D CA -0.246 53.733 54.000 -0.035 0.000 0.837 277 D CB -0.472 40.310 40.800 -0.029 0.000 0.984 277 D HN 0.485 nan 8.370 nan 0.000 0.505 278 R N -0.465 119.997 120.500 -0.064 0.000 3.774 278 R HA -0.172 4.168 4.340 0.000 0.000 0.320 278 R C -0.435 175.806 176.300 -0.099 0.000 1.175 278 R CA 0.665 56.706 56.100 -0.098 0.000 0.849 278 R CB -2.274 27.966 30.300 -0.099 0.000 1.365 278 R HN 0.229 nan 8.270 nan 0.000 0.502 279 E N 1.046 121.201 120.200 -0.075 0.000 2.383 279 E HA 0.400 4.750 4.350 0.000 0.000 0.264 279 E C -0.330 176.221 176.600 -0.081 0.000 1.050 279 E CA 0.193 56.553 56.400 -0.065 0.000 0.896 279 E CB 0.616 30.289 29.700 -0.044 0.000 0.982 279 E HN 0.263 nan 8.360 nan 0.000 0.424 280 L N 2.162 123.340 121.223 -0.075 0.000 2.371 280 L HA 0.467 4.808 4.340 0.000 0.000 0.262 280 L C -0.062 176.776 176.870 -0.054 0.000 1.006 280 L CA -1.061 53.730 54.840 -0.080 0.000 0.818 280 L CB 2.073 44.073 42.059 -0.098 0.000 1.354 280 L HN 0.650 nan 8.230 nan 0.000 0.415 281 S N -0.257 115.413 115.700 -0.050 0.000 2.669 281 S HA 0.378 4.848 4.470 0.000 0.000 0.270 281 S C -0.249 174.334 174.600 -0.029 0.000 1.225 281 S CA -0.670 57.510 58.200 -0.034 0.000 0.991 281 S CB 1.615 64.797 63.200 -0.030 0.000 0.987 281 S HN 0.575 nan 8.310 nan 0.000 0.552 282 E N 1.861 122.050 120.200 -0.017 0.000 2.415 282 E HA 0.269 4.619 4.350 0.000 0.000 0.262 282 E C -2.188 174.406 176.600 -0.009 0.000 1.038 282 E CA -1.355 55.039 56.400 -0.009 0.000 0.921 282 E CB 0.304 30.003 29.700 -0.002 0.000 0.950 282 E HN 0.504 nan 8.360 nan 0.000 0.438 283 P HA 0.110 nan 4.420 nan 0.000 0.282 283 P C -1.000 176.312 177.300 0.020 0.000 1.249 283 P CA -0.316 62.787 63.100 0.004 0.000 0.806 283 P CB 0.881 32.591 31.700 0.017 0.000 0.984 284 M N 1.657 121.273 119.600 0.027 0.000 2.311 284 M HA 0.274 4.754 4.480 0.000 0.000 0.325 284 M C 0.056 176.414 176.300 0.097 0.000 1.061 284 M CA -0.788 54.545 55.300 0.055 0.000 0.957 284 M CB 1.803 34.439 32.600 0.060 0.000 1.646 284 M HN 0.341 nan 8.290 nan 0.000 0.434 285 E N 3.740 123.997 120.200 0.095 0.000 2.415 285 E HA 0.107 4.457 4.350 0.000 0.000 0.263 285 E C -2.032 174.674 176.600 0.176 0.000 0.995 285 E CA 0.109 56.579 56.400 0.117 0.000 0.915 285 E CB 0.660 30.398 29.700 0.063 0.000 0.951 285 E HN 0.579 nan 8.360 nan 0.000 0.449 286 F N 3.144 123.128 119.950 0.057 0.000 2.556 286 F HA 0.303 4.831 4.527 0.000 0.000 0.314 286 F C -1.045 174.753 175.800 -0.003 0.000 1.106 286 F CA -0.602 57.427 58.000 0.048 0.000 0.911 286 F CB 1.829 40.919 39.000 0.150 0.000 1.190 286 F HN 0.409 nan 8.300 nan 0.000 0.448 287 Q N 5.243 124.635 119.800 -0.680 0.000 2.333 287 Q HA 0.291 4.632 4.340 0.000 0.000 0.268 287 Q C -1.661 174.018 176.000 -0.536 0.000 1.007 287 Q CA -0.819 54.737 55.803 -0.411 0.000 0.810 287 Q CB 2.411 30.977 28.738 -0.286 0.000 1.264 287 Q HN 0.661 nan 8.270 nan 0.000 0.452 288 Y N 2.122 122.295 120.300 -0.212 0.000 2.304 288 Y HA 0.354 4.904 4.550 0.000 0.000 0.328 288 Y C 0.025 175.807 175.900 -0.196 0.000 1.123 288 Y CA -0.202 57.793 58.100 -0.174 0.000 1.218 288 Y CB 0.813 39.079 38.460 -0.324 0.000 1.207 288 Y HN 0.390 nan 8.280 nan 0.000 0.495 289 L N 4.837 126.082 121.223 0.037 0.000 2.301 289 L HA 0.562 4.902 4.340 0.000 0.000 0.264 289 L C -2.560 174.320 176.870 0.017 0.000 1.016 289 L CA -2.675 52.158 54.840 -0.011 0.000 0.821 289 L CB 1.767 43.798 42.059 -0.047 0.000 1.346 289 L HN 0.358 nan 8.230 nan 0.000 0.429 290 P HA 0.005 nan 4.420 nan 0.000 0.268 290 P C -0.474 176.834 177.300 0.012 0.000 1.205 290 P CA 0.189 63.293 63.100 0.006 0.000 0.771 290 P CB 0.931 32.629 31.700 -0.003 0.000 0.858 291 D N 1.255 121.666 120.400 0.018 0.000 2.154 291 D HA -0.051 4.589 4.640 0.000 0.000 0.211 291 D C 0.441 176.748 176.300 0.011 0.000 0.977 291 D CA 1.146 55.158 54.000 0.020 0.000 0.869 291 D CB -0.284 40.530 40.800 0.025 0.000 1.022 291 D HN 0.471 nan 8.370 nan 0.000 0.461 292 T N 0.000 114.559 114.554 0.008 0.000 3.816 292 T HA 0.000 4.350 4.350 0.000 0.000 0.228 292 T CA 0.000 62.102 62.100 0.004 0.000 1.349 292 T CB 0.000 68.869 68.868 0.001 0.000 0.612 292 T HN 0.000 nan 8.240 nan 0.000 0.658