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 1x9s_1_B DATA FIRST_RESID 3 DATA SEQUENCE KIIHLTDDSF DTDVLKADGA ILVDFWAEWC GPCKMIAPIL DEIADEYQGK DATA SEQUENCE LTVAKLNIDQ NPGTAPKYGI RGIPTLLLFK NGEVAATKVG ALSKGQLKEF DATA SEQUENCE LDANL 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.560 176.600 -0.067 0.000 0.988 3 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 3 K CB 0.000 32.491 32.500 -0.016 0.000 1.064 4 I N 2.188 122.684 120.570 -0.123 0.000 2.385 4 I HA 0.321 4.490 4.170 -0.000 0.000 0.294 4 I C 0.446 176.328 176.117 -0.393 0.000 0.988 4 I CA -0.985 60.165 61.300 -0.250 0.000 1.265 4 I CB 1.429 39.239 38.000 -0.317 0.000 1.388 4 I HN 0.048 nan 8.210 nan 0.000 0.480 5 I N 5.823 126.219 120.570 -0.290 0.000 2.436 5 I HA 0.025 4.195 4.170 -0.000 0.000 0.289 5 I C 0.097 176.036 176.117 -0.296 0.000 1.083 5 I CA -0.061 61.104 61.300 -0.225 0.000 1.372 5 I CB -0.149 37.765 38.000 -0.143 0.000 1.408 5 I HN 0.425 nan 8.210 nan 0.000 0.516 6 H N 7.863 126.934 119.070 0.002 0.000 2.761 6 H HA 0.362 4.918 4.556 -0.000 0.000 0.284 6 H C 0.046 175.392 175.328 0.030 0.000 1.105 6 H CA -0.358 55.711 56.048 0.035 0.000 1.352 6 H CB 0.737 30.528 29.762 0.047 0.000 1.423 6 H HN 0.433 nan 8.280 nan 0.000 0.464 7 L N 2.322 123.610 121.223 0.108 0.000 2.479 7 L HA 0.356 4.696 4.340 -0.000 0.000 0.249 7 L C 1.086 178.021 176.870 0.107 0.000 1.178 7 L CA -0.397 54.495 54.840 0.086 0.000 0.811 7 L CB 0.925 43.031 42.059 0.079 0.000 1.187 7 L HN 0.613 nan 8.230 nan 0.000 0.480 8 T N -5.006 109.615 114.554 0.112 0.000 2.843 8 T HA 0.231 4.580 4.350 -0.000 0.000 0.302 8 T C 0.142 174.916 174.700 0.123 0.000 1.232 8 T CA -0.800 61.355 62.100 0.092 0.000 1.009 8 T CB 1.685 70.594 68.868 0.068 0.000 1.254 8 T HN 0.437 nan 8.240 nan 0.000 0.504 9 D N 0.603 121.051 120.400 0.080 0.000 2.123 9 D HA -0.096 4.544 4.640 -0.000 0.000 0.196 9 D C 1.325 177.689 176.300 0.106 0.000 0.992 9 D CA 1.378 55.421 54.000 0.071 0.000 0.833 9 D CB -0.047 40.769 40.800 0.026 0.000 0.954 9 D HN 0.601 nan 8.370 nan 0.000 0.455 10 D N -0.305 120.143 120.400 0.081 0.000 2.224 10 D HA -0.072 4.567 4.640 -0.000 0.000 0.205 10 D C 1.895 178.245 176.300 0.084 0.000 0.965 10 D CA 0.714 54.758 54.000 0.073 0.000 0.852 10 D CB -0.085 40.744 40.800 0.047 0.000 0.947 10 D HN 0.207 nan 8.370 nan 0.000 0.494 11 S N -0.986 114.770 115.700 0.093 0.000 2.556 11 S HA 0.046 4.516 4.470 -0.000 0.000 0.216 11 S C 1.614 176.252 174.600 0.064 0.000 0.970 11 S CA -0.557 57.680 58.200 0.062 0.000 0.912 11 S CB -0.324 62.899 63.200 0.038 0.000 0.790 11 S HN 0.085 nan 8.310 nan 0.000 0.504 12 F N 3.320 123.258 119.950 -0.020 0.000 2.031 12 F HA -0.100 4.427 4.527 -0.000 0.000 0.295 12 F C 2.371 178.136 175.800 -0.057 0.000 1.133 12 F CA 2.196 60.171 58.000 -0.041 0.000 1.188 12 F CB -0.467 38.533 39.000 0.000 0.000 0.974 12 F HN 0.250 nan 8.300 nan 0.000 0.473 13 D N -0.750 119.778 120.400 0.213 0.000 2.133 13 D HA -0.275 4.365 4.640 -0.000 0.000 0.192 13 D C 2.157 178.432 176.300 -0.041 0.000 1.001 13 D CA 2.255 56.314 54.000 0.098 0.000 0.844 13 D CB -0.492 40.378 40.800 0.117 0.000 0.944 13 D HN 0.422 nan 8.370 nan 0.000 0.447 14 T N -0.684 113.849 114.554 -0.035 0.000 2.851 14 T HA -0.107 4.243 4.350 -0.000 0.000 0.262 14 T C 1.501 176.134 174.700 -0.112 0.000 1.043 14 T CA 1.484 63.551 62.100 -0.056 0.000 1.140 14 T CB -0.142 68.712 68.868 -0.023 0.000 0.872 14 T HN 0.019 nan 8.240 nan 0.000 0.446 15 D N 0.212 120.518 120.400 -0.157 0.000 2.183 15 D HA 0.004 4.644 4.640 -0.000 0.000 0.203 15 D C 2.068 178.188 176.300 -0.300 0.000 0.969 15 D CA 0.939 54.821 54.000 -0.197 0.000 0.842 15 D CB 0.177 40.862 40.800 -0.192 0.000 0.957 15 D HN 0.371 nan 8.370 nan 0.000 0.484 16 V N 0.387 120.004 119.914 -0.494 0.000 2.735 16 V HA -0.006 4.114 4.120 -0.000 0.000 0.234 16 V C 2.535 178.360 176.094 -0.449 0.000 1.121 16 V CA 0.283 62.200 62.300 -0.638 0.000 1.160 16 V CB -0.372 30.651 31.823 -1.334 0.000 0.908 16 V HN 0.038 nan 8.190 nan 0.000 0.495 17 L N 0.847 121.827 121.223 -0.405 0.000 2.083 17 L HA -0.038 4.302 4.340 -0.000 0.000 0.209 17 L C 1.947 178.779 176.870 -0.063 0.000 1.083 17 L CA 1.875 56.627 54.840 -0.148 0.000 0.752 17 L CB -0.673 41.372 42.059 -0.023 0.000 0.899 17 L HN 0.386 nan 8.230 nan 0.000 0.433 18 K N 0.560 120.913 120.400 -0.079 0.000 3.016 18 K HA 0.722 5.042 4.320 -0.000 0.000 0.226 18 K C -0.153 176.416 176.600 -0.053 0.000 1.245 18 K CA 0.362 56.624 56.287 -0.041 0.000 1.174 18 K CB 0.032 32.517 32.500 -0.026 0.000 1.572 18 K HN 0.305 nan 8.250 nan 0.000 0.462 19 A N -0.309 122.476 122.820 -0.058 0.000 2.469 19 A HA 0.823 5.143 4.320 -0.000 0.000 0.299 19 A C -0.301 177.266 177.584 -0.028 0.000 1.098 19 A CA 0.046 52.051 52.037 -0.054 0.000 0.737 19 A CB 0.847 19.795 19.000 -0.087 0.000 1.312 19 A HN 0.673 nan 8.150 nan 0.000 0.414 20 D N -0.337 120.050 120.400 -0.022 0.000 2.210 20 D HA 0.690 5.330 4.640 -0.000 0.000 0.249 20 D C 0.669 176.964 176.300 -0.009 0.000 1.062 20 D CA 0.511 54.505 54.000 -0.010 0.000 0.891 20 D CB 1.174 41.969 40.800 -0.009 0.000 1.186 20 D HN 2.364 nan 8.370 nan 0.000 0.432 21 G N -1.064 107.737 108.800 0.000 0.000 2.756 21 G HA2 0.457 4.417 3.960 -0.000 0.000 0.678 21 G HA3 0.457 4.417 3.960 -0.000 0.000 0.678 21 G C 0.237 175.143 174.900 0.010 0.000 1.349 21 G CA -0.067 45.034 45.100 0.003 0.000 0.847 21 G HN 1.944 nan 8.290 nan 0.000 0.548 22 A N -0.224 122.602 122.820 0.010 0.000 2.363 22 A HA 0.738 5.058 4.320 -0.000 0.000 0.270 22 A C 0.397 177.990 177.584 0.016 0.000 1.121 22 A CA -0.006 52.041 52.037 0.016 0.000 0.800 22 A CB 0.238 19.234 19.000 -0.006 0.000 1.052 22 A HN 1.217 nan 8.150 nan 0.000 0.493 23 I N 2.753 123.352 120.570 0.048 0.000 2.447 23 I HA 0.248 4.418 4.170 -0.000 0.000 0.287 23 I C -0.953 175.225 176.117 0.101 0.000 1.023 23 I CA -0.673 60.648 61.300 0.034 0.000 1.083 23 I CB 1.860 39.845 38.000 -0.025 0.000 1.245 23 I HN 0.566 nan 8.210 nan 0.000 0.434 24 L N 8.546 129.800 121.223 0.051 0.000 2.257 24 L HA 0.533 4.872 4.340 -0.000 0.000 0.290 24 L C -0.684 176.232 176.870 0.077 0.000 1.044 24 L CA -0.177 54.715 54.840 0.086 0.000 0.810 24 L CB 1.329 43.409 42.059 0.035 0.000 1.193 24 L HN 0.308 nan 8.230 nan 0.000 0.425 25 V N 4.157 124.170 119.914 0.165 0.000 2.472 25 V HA 0.374 4.493 4.120 -0.000 0.000 0.290 25 V C -0.628 175.522 176.094 0.093 0.000 1.037 25 V CA -0.611 61.739 62.300 0.084 0.000 0.908 25 V CB 1.664 33.572 31.823 0.142 0.000 0.985 25 V HN 0.792 nan 8.190 nan 0.000 0.454 26 D N 3.477 123.873 120.400 -0.007 0.000 2.441 26 D HA 0.386 5.026 4.640 -0.000 0.000 0.231 26 D C -0.925 175.439 176.300 0.107 0.000 1.073 26 D CA -0.299 53.754 54.000 0.089 0.000 0.850 26 D CB 0.627 41.450 40.800 0.038 0.000 1.062 26 D HN 0.240 nan 8.370 nan 0.000 0.524 27 F N 5.193 125.261 119.950 0.197 0.000 2.421 27 F HA 0.396 4.923 4.527 -0.000 0.000 0.358 27 F C 0.237 176.141 175.800 0.173 0.000 1.115 27 F CA -0.464 57.629 58.000 0.154 0.000 1.160 27 F CB 0.459 39.507 39.000 0.080 0.000 1.123 27 F HN 0.331 nan 8.300 nan 0.000 0.508 28 W N 2.132 123.447 121.300 0.025 0.000 3.165 28 W HA 0.916 5.576 4.660 -0.000 0.000 0.351 28 W C -1.834 174.574 176.519 -0.186 0.000 1.164 28 W CA -1.946 55.347 57.345 -0.087 0.000 1.074 28 W CB 1.288 30.692 29.460 -0.093 0.000 1.499 28 W HN 0.605 nan 8.180 nan 0.000 0.600 29 A N 0.365 122.977 122.820 -0.348 0.000 2.574 29 A HA 0.426 4.746 4.320 -0.000 0.000 0.297 29 A C 0.312 177.627 177.584 -0.448 0.000 1.062 29 A CA -0.082 51.471 52.037 -0.806 0.000 0.686 29 A CB 1.931 20.089 19.000 -1.403 0.000 1.285 29 A HN 0.680 nan 8.150 nan 0.000 0.403 30 E N 0.929 120.903 120.200 -0.377 0.000 2.110 30 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 30 E C 1.472 178.095 176.600 0.038 0.000 0.988 30 E CA 2.708 59.129 56.400 0.036 0.000 0.804 30 E CB -0.086 29.679 29.700 0.107 0.000 0.745 30 E HN 0.789 nan 8.360 nan 0.000 0.458 31 W N -0.209 121.139 121.300 0.080 0.000 2.584 31 W HA 0.188 4.848 4.660 -0.000 0.000 0.264 31 W C 0.767 177.331 176.519 0.074 0.000 1.264 31 W CA -0.120 57.263 57.345 0.064 0.000 1.306 31 W CB -1.614 27.865 29.460 0.033 0.000 1.110 31 W HN 0.044 nan 8.180 nan 0.000 0.606 32 C N 3.481 122.668 119.300 -0.187 0.000 2.657 32 C HA 0.424 4.884 4.460 -0.000 0.000 0.420 32 C C 2.179 177.186 174.990 0.028 0.000 1.323 32 C CA 1.092 60.066 59.018 -0.074 0.000 1.894 32 C CB 0.542 28.115 27.740 -0.278 0.000 2.681 32 C HN 0.496 nan 8.230 nan 0.000 0.613 33 G N 4.993 113.831 108.800 0.065 0.000 2.439 33 G HA2 0.028 3.988 3.960 -0.000 0.000 0.212 33 G HA3 0.028 3.988 3.960 -0.000 0.000 0.212 33 G C -0.766 174.149 174.900 0.026 0.000 1.199 33 G CA 0.613 45.744 45.100 0.052 0.000 0.807 33 G HN 0.637 nan 8.290 nan 0.000 0.537 34 P HA -0.033 nan 4.420 nan 0.000 0.218 34 P C 1.814 179.112 177.300 -0.004 0.000 1.148 34 P CA 0.784 63.888 63.100 0.006 0.000 0.822 34 P CB -0.038 31.667 31.700 0.008 0.000 0.784 35 C N -0.692 118.610 119.300 0.003 0.000 2.442 35 C HA -0.136 4.324 4.460 -0.000 0.000 0.279 35 C C 2.984 177.951 174.990 -0.037 0.000 1.237 35 C CA 2.086 61.111 59.018 0.013 0.000 1.722 35 C CB -1.555 26.239 27.740 0.090 0.000 2.056 35 C HN 0.246 nan 8.230 nan 0.000 0.469 36 K N -0.390 119.999 120.400 -0.018 0.000 2.281 36 K HA -0.113 4.207 4.320 -0.000 0.000 0.203 36 K C 1.590 178.158 176.600 -0.054 0.000 1.046 36 K CA 1.908 58.168 56.287 -0.045 0.000 0.938 36 K CB -0.687 31.812 32.500 -0.001 0.000 0.737 36 K HN 0.670 nan 8.250 nan 0.000 0.458 37 M N -0.920 118.658 119.600 -0.037 0.000 2.134 37 M HA 0.218 4.698 4.480 -0.000 0.000 0.262 37 M C 2.295 178.565 176.300 -0.050 0.000 1.076 37 M CA 1.253 56.532 55.300 -0.034 0.000 1.143 37 M CB 0.127 32.715 32.600 -0.019 0.000 1.346 37 M HN 0.376 nan 8.290 nan 0.000 0.421 38 I N 0.205 120.741 120.570 -0.057 0.000 3.291 38 I HA -0.107 4.063 4.170 -0.000 0.000 0.279 38 I C 2.078 178.135 176.117 -0.100 0.000 1.294 38 I CA 0.298 61.558 61.300 -0.066 0.000 1.428 38 I CB -0.042 37.923 38.000 -0.058 0.000 1.070 38 I HN 0.216 nan 8.210 nan 0.000 0.478 39 A N 2.076 124.814 122.820 -0.136 0.000 1.851 39 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 39 A C -0.095 177.404 177.584 -0.142 0.000 1.195 39 A CA 1.673 53.590 52.037 -0.199 0.000 0.622 39 A CB -1.992 16.852 19.000 -0.261 0.000 0.831 39 A HN 0.325 nan 8.150 nan 0.000 0.444 40 P HA -0.134 nan 4.420 nan 0.000 0.215 40 P C 1.145 178.410 177.300 -0.058 0.000 1.153 40 P CA 0.932 63.989 63.100 -0.072 0.000 0.853 40 P CB -0.120 31.549 31.700 -0.052 0.000 0.788 41 I N -1.221 119.317 120.570 -0.054 0.000 2.194 41 I HA -0.238 3.932 4.170 -0.000 0.000 0.246 41 I C 2.304 178.396 176.117 -0.043 0.000 1.093 41 I CA 1.547 62.824 61.300 -0.038 0.000 1.355 41 I CB -1.226 36.752 38.000 -0.037 0.000 1.046 41 I HN -0.092 nan 8.210 nan 0.000 0.413 42 L N -0.204 120.978 121.223 -0.069 0.000 2.083 42 L HA -0.248 4.092 4.340 -0.000 0.000 0.209 42 L C 2.161 178.993 176.870 -0.064 0.000 1.083 42 L CA 1.303 56.097 54.840 -0.077 0.000 0.752 42 L CB -0.765 41.226 42.059 -0.115 0.000 0.899 42 L HN 0.320 nan 8.230 nan 0.000 0.433 43 D N 0.016 120.378 120.400 -0.064 0.000 2.123 43 D HA -0.196 4.444 4.640 -0.000 0.000 0.196 43 D C 2.005 178.294 176.300 -0.018 0.000 0.992 43 D CA 1.361 55.334 54.000 -0.045 0.000 0.833 43 D CB -0.059 40.716 40.800 -0.042 0.000 0.954 43 D HN 0.480 nan 8.370 nan 0.000 0.455 44 E N 0.437 120.631 120.200 -0.009 0.000 2.028 44 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 44 E C 2.336 178.965 176.600 0.048 0.000 0.988 44 E CA 0.394 56.803 56.400 0.016 0.000 0.799 44 E CB 0.049 29.759 29.700 0.016 0.000 0.755 44 E HN 0.177 nan 8.360 nan 0.000 0.447 45 I N 1.466 122.062 120.570 0.044 0.000 2.194 45 I HA -0.278 3.892 4.170 -0.000 0.000 0.246 45 I C 2.515 178.687 176.117 0.092 0.000 1.093 45 I CA 1.367 62.714 61.300 0.079 0.000 1.355 45 I CB -1.428 36.551 38.000 -0.035 0.000 1.046 45 I HN 0.056 nan 8.210 nan 0.000 0.413 46 A N -0.061 122.773 122.820 0.022 0.000 1.972 46 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 46 A C 2.209 179.818 177.584 0.042 0.000 1.169 46 A CA 1.910 53.956 52.037 0.014 0.000 0.635 46 A CB -0.555 18.425 19.000 -0.033 0.000 0.810 46 A HN 0.459 nan 8.150 nan 0.000 0.446 47 D N -0.759 119.666 120.400 0.041 0.000 2.162 47 D HA -0.087 4.553 4.640 -0.000 0.000 0.203 47 D C 1.849 178.176 176.300 0.046 0.000 0.967 47 D CA 1.041 55.060 54.000 0.032 0.000 0.840 47 D CB 0.026 40.836 40.800 0.017 0.000 0.972 47 D HN 0.613 nan 8.370 nan 0.000 0.482 48 E N -0.494 119.756 120.200 0.083 0.000 2.015 48 E HA -0.167 4.182 4.350 -0.000 0.000 0.191 48 E C 1.330 177.938 176.600 0.014 0.000 0.991 48 E CA 0.768 57.198 56.400 0.050 0.000 0.802 48 E CB -0.180 29.576 29.700 0.094 0.000 0.759 48 E HN 0.347 nan 8.360 nan 0.000 0.447 49 Y N 1.583 121.874 120.300 -0.015 0.000 2.473 49 Y HA -0.021 4.528 4.550 -0.000 0.000 0.329 49 Y C 1.887 177.776 175.900 -0.019 0.000 1.207 49 Y CA 0.216 58.306 58.100 -0.016 0.000 1.266 49 Y CB -0.532 37.920 38.460 -0.014 0.000 1.091 49 Y HN 0.132 nan 8.280 nan 0.000 0.501 50 Q N -0.033 119.818 119.800 0.085 0.000 2.528 50 Q HA -0.162 4.178 4.340 -0.000 0.000 0.217 50 Q C 1.939 177.954 176.000 0.024 0.000 0.988 50 Q CA 1.401 57.229 55.803 0.042 0.000 0.900 50 Q CB -0.111 28.637 28.738 0.017 0.000 0.947 50 Q HN 0.665 nan 8.270 nan 0.000 0.502 51 G N 0.247 109.060 108.800 0.022 0.000 2.768 51 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.201 51 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.201 51 G C 0.589 175.502 174.900 0.021 0.000 1.089 51 G CA 0.029 45.133 45.100 0.007 0.000 0.787 51 G HN 0.354 nan 8.290 nan 0.000 0.547 52 K N -0.440 119.990 120.400 0.050 0.000 2.726 52 K HA 0.650 4.970 4.320 -0.000 0.000 0.209 52 K C -0.719 175.938 176.600 0.096 0.000 1.082 52 K CA -0.451 55.874 56.287 0.063 0.000 1.081 52 K CB 0.587 33.122 32.500 0.058 0.000 0.830 52 K HN 0.215 nan 8.250 nan 0.000 0.470 53 L N -0.592 120.681 121.223 0.082 0.000 2.940 53 L HA 0.253 4.593 4.340 -0.000 0.000 0.247 53 L C -2.097 174.788 176.870 0.026 0.000 0.970 53 L CA 0.035 54.906 54.840 0.053 0.000 1.003 53 L CB 2.226 44.319 42.059 0.058 0.000 1.552 53 L HN 0.133 nan 8.230 nan 0.000 0.432 54 T N 2.936 117.486 114.554 -0.007 0.000 2.807 54 T HA 0.716 5.066 4.350 -0.000 0.000 0.279 54 T C -0.988 173.684 174.700 -0.047 0.000 0.993 54 T CA -0.454 61.628 62.100 -0.030 0.000 0.970 54 T CB 1.831 70.672 68.868 -0.044 0.000 0.950 54 T HN 0.397 nan 8.240 nan 0.000 0.441 55 V N 2.669 122.544 119.914 -0.064 0.000 2.427 55 V HA 0.803 4.923 4.120 -0.000 0.000 0.286 55 V C 0.010 176.031 176.094 -0.121 0.000 1.034 55 V CA -0.632 61.619 62.300 -0.081 0.000 0.893 55 V CB 1.261 33.033 31.823 -0.085 0.000 0.982 55 V HN 1.087 nan 8.190 nan 0.000 0.452 56 A N 5.735 128.486 122.820 -0.114 0.000 2.374 56 A HA 0.786 5.106 4.320 -0.000 0.000 0.305 56 A C -0.591 176.927 177.584 -0.110 0.000 1.053 56 A CA -0.849 51.103 52.037 -0.142 0.000 0.726 56 A CB 1.354 20.262 19.000 -0.153 0.000 1.229 56 A HN 0.692 nan 8.150 nan 0.000 0.431 57 K N 1.381 121.731 120.400 -0.083 0.000 2.164 57 K HA 0.621 4.941 4.320 -0.000 0.000 0.258 57 K C -1.633 175.061 176.600 0.156 0.000 0.951 57 K CA -0.571 55.764 56.287 0.079 0.000 0.844 57 K CB 2.417 34.995 32.500 0.130 0.000 1.099 57 K HN 0.543 nan 8.250 nan 0.000 0.435 58 L N 2.825 124.121 121.223 0.121 0.000 2.415 58 L HA 0.248 4.588 4.340 -0.000 0.000 0.268 58 L C -0.694 176.055 176.870 -0.202 0.000 0.984 58 L CA -0.471 54.341 54.840 -0.046 0.000 0.853 58 L CB 1.241 43.123 42.059 -0.296 0.000 1.215 58 L HN 0.548 nan 8.230 nan 0.000 0.419 59 N N 5.396 123.897 118.700 -0.331 0.000 2.405 59 N HA 0.070 4.810 4.740 -0.000 0.000 0.260 59 N C 1.275 176.536 175.510 -0.414 0.000 1.152 59 N CA -0.107 52.425 53.050 -0.863 0.000 0.948 59 N CB 0.847 38.893 38.487 -0.735 0.000 1.111 59 N HN 0.836 nan 8.380 nan 0.000 0.485 60 I N -0.078 120.287 120.570 -0.342 0.000 3.083 60 I HA -0.064 4.106 4.170 -0.000 0.000 0.273 60 I C 0.316 176.397 176.117 -0.059 0.000 1.297 60 I CA 0.798 62.038 61.300 -0.099 0.000 1.452 60 I CB 0.034 38.040 38.000 0.011 0.000 1.078 60 I HN 0.188 nan 8.210 nan 0.000 0.484 61 D N 1.357 121.692 120.400 -0.109 0.000 2.240 61 D HA -0.066 4.574 4.640 -0.000 0.000 0.206 61 D C 2.181 178.463 176.300 -0.029 0.000 0.963 61 D CA 0.989 54.981 54.000 -0.014 0.000 0.863 61 D CB 0.083 40.904 40.800 0.035 0.000 0.973 61 D HN 0.596 nan 8.370 nan 0.000 0.501 62 Q N -0.060 119.697 119.800 -0.071 0.000 2.354 62 Q HA 0.111 4.451 4.340 -0.000 0.000 0.203 62 Q C 0.093 176.078 176.000 -0.024 0.000 0.933 62 Q CA 0.490 56.269 55.803 -0.040 0.000 0.901 62 Q CB 0.551 29.261 28.738 -0.047 0.000 1.007 62 Q HN 0.075 nan 8.270 nan 0.000 0.495 63 N N 1.473 120.153 118.700 -0.033 0.000 2.844 63 N HA 0.136 4.876 4.740 -0.000 0.000 0.268 63 N C -2.275 173.236 175.510 0.001 0.000 1.574 63 N CA -0.890 52.154 53.050 -0.009 0.000 0.838 63 N CB 1.365 39.852 38.487 -0.002 0.000 1.177 63 N HN 0.111 nan 8.380 nan 0.000 0.495 64 P HA 0.014 nan 4.420 nan 0.000 0.237 64 P C 1.145 178.447 177.300 0.003 0.000 1.178 64 P CA 0.581 63.688 63.100 0.011 0.000 0.766 64 P CB 0.403 32.108 31.700 0.009 0.000 0.876 65 G N -0.240 108.556 108.800 -0.006 0.000 2.539 65 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.215 65 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.215 65 G C 1.300 176.172 174.900 -0.048 0.000 1.141 65 G CA 0.618 45.704 45.100 -0.023 0.000 0.806 65 G HN 0.185 nan 8.290 nan 0.000 0.533 66 T N 1.728 116.250 114.554 -0.053 0.000 2.814 66 T HA 0.153 4.503 4.350 -0.000 0.000 0.254 66 T C 2.863 177.569 174.700 0.010 0.000 1.037 66 T CA 1.126 63.162 62.100 -0.107 0.000 1.143 66 T CB -0.424 68.263 68.868 -0.302 0.000 0.866 66 T HN 0.279 nan 8.240 nan 0.000 0.431 67 A N 2.508 125.390 122.820 0.104 0.000 1.927 67 A HA -0.105 4.215 4.320 -0.000 0.000 0.220 67 A C 0.132 177.673 177.584 -0.073 0.000 1.185 67 A CA 1.672 53.691 52.037 -0.029 0.000 0.639 67 A CB -1.752 17.265 19.000 0.029 0.000 0.820 67 A HN 0.385 nan 8.150 nan 0.000 0.451 68 P HA -0.147 nan 4.420 nan 0.000 0.218 68 P C 0.956 178.180 177.300 -0.126 0.000 1.148 68 P CA 1.430 64.487 63.100 -0.072 0.000 0.822 68 P CB -0.092 31.575 31.700 -0.055 0.000 0.784 69 K N -2.046 118.232 120.400 -0.203 0.000 2.442 69 K HA -0.102 4.218 4.320 -0.000 0.000 0.198 69 K C 0.681 176.940 176.600 -0.569 0.000 1.044 69 K CA 1.067 57.125 56.287 -0.382 0.000 0.948 69 K CB -0.288 31.909 32.500 -0.504 0.000 0.762 69 K HN 0.315 nan 8.250 nan 0.000 0.472 70 Y N -0.544 119.692 120.300 -0.106 0.000 2.557 70 Y HA 0.224 4.774 4.550 -0.000 0.000 0.247 70 Y C 1.178 177.003 175.900 -0.125 0.000 1.164 70 Y CA -0.217 57.817 58.100 -0.111 0.000 1.218 70 Y CB 1.002 39.357 38.460 -0.175 0.000 1.210 70 Y HN 0.137 nan 8.280 nan 0.000 0.529 71 G N 0.925 109.708 108.800 -0.029 0.000 2.179 71 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.257 71 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.257 71 G C 0.133 175.009 174.900 -0.040 0.000 1.010 71 G CA -0.022 45.059 45.100 -0.031 0.000 0.736 71 G HN 0.180 nan 8.290 nan 0.000 0.513 72 I N -0.093 120.430 120.570 -0.078 0.000 2.996 72 I HA 0.157 4.327 4.170 -0.000 0.000 0.310 72 I C 1.603 177.698 176.117 -0.037 0.000 1.225 72 I CA 1.968 63.209 61.300 -0.098 0.000 1.442 72 I CB -0.231 37.677 38.000 -0.154 0.000 1.334 72 I HN 0.580 nan 8.210 nan 0.000 0.550 73 R N 4.529 125.016 120.500 -0.021 0.000 2.541 73 R HA 0.546 4.886 4.340 -0.000 0.000 0.332 73 R C 0.591 176.903 176.300 0.021 0.000 0.951 73 R CA 0.446 56.548 56.100 0.003 0.000 1.136 73 R CB 0.494 30.793 30.300 -0.002 0.000 1.449 73 R HN 0.903 nan 8.270 nan 0.000 0.531 74 G N 0.293 109.104 108.800 0.018 0.000 2.667 74 G HA2 0.563 4.523 3.960 -0.000 0.000 0.294 74 G HA3 0.563 4.523 3.960 -0.000 0.000 0.294 74 G C -1.053 173.865 174.900 0.030 0.000 1.467 74 G CA -0.039 45.080 45.100 0.033 0.000 0.852 74 G HN 0.750 nan 8.290 nan 0.000 0.521 75 I N -1.021 119.570 120.570 0.035 0.000 2.828 75 I HA 0.795 4.965 4.170 -0.000 0.000 0.302 75 I C -2.591 173.537 176.117 0.019 0.000 1.101 75 I CA -2.974 58.343 61.300 0.028 0.000 1.031 75 I CB 2.950 40.943 38.000 -0.011 0.000 1.231 75 I HN 0.310 nan 8.210 nan 0.000 0.427 76 P HA 0.186 nan 4.420 nan 0.000 0.275 76 P C -0.680 176.665 177.300 0.076 0.000 1.227 76 P CA 0.104 63.253 63.100 0.081 0.000 0.781 76 P CB 1.182 32.926 31.700 0.073 0.000 0.906 77 T N 3.755 118.397 114.554 0.146 0.000 2.779 77 T HA 0.437 4.787 4.350 -0.000 0.000 0.280 77 T C 0.075 174.900 174.700 0.208 0.000 0.987 77 T CA -0.422 61.748 62.100 0.115 0.000 0.966 77 T CB 0.390 69.289 68.868 0.051 0.000 0.933 77 T HN 0.214 nan 8.240 nan 0.000 0.442 78 L N 4.240 125.518 121.223 0.091 0.000 2.272 78 L HA 0.533 4.872 4.340 -0.000 0.000 0.289 78 L C -0.894 176.055 176.870 0.133 0.000 1.032 78 L CA -0.930 53.978 54.840 0.112 0.000 0.810 78 L CB 0.927 42.980 42.059 -0.009 0.000 1.205 78 L HN 0.287 nan 8.230 nan 0.000 0.422 79 L N 4.663 126.019 121.223 0.222 0.000 2.333 79 L HA 0.473 4.813 4.340 -0.000 0.000 0.280 79 L C -0.425 176.493 176.870 0.081 0.000 1.004 79 L CA -0.082 54.815 54.840 0.095 0.000 0.820 79 L CB 1.833 43.968 42.059 0.128 0.000 1.247 79 L HN 0.475 nan 8.230 nan 0.000 0.416 80 L N 4.305 125.498 121.223 -0.049 0.000 2.265 80 L HA 0.465 4.805 4.340 -0.000 0.000 0.289 80 L C -1.084 175.674 176.870 -0.185 0.000 1.033 80 L CA -0.312 54.511 54.840 -0.029 0.000 0.814 80 L CB 0.605 42.628 42.059 -0.061 0.000 1.203 80 L HN 0.419 nan 8.230 nan 0.000 0.423 81 F N 2.335 122.280 119.950 -0.009 0.000 2.421 81 F HA 0.387 4.914 4.527 -0.000 0.000 0.337 81 F C 0.203 175.990 175.800 -0.022 0.000 1.105 81 F CA -0.521 57.473 58.000 -0.010 0.000 1.049 81 F CB 1.818 40.803 39.000 -0.025 0.000 1.139 81 F HN 0.082 nan 8.300 nan 0.000 0.479 82 K N 1.698 122.190 120.400 0.153 0.000 2.640 82 K HA 0.310 4.630 4.320 -0.000 0.000 0.245 82 K C -0.752 175.905 176.600 0.094 0.000 0.962 82 K CA -1.309 55.028 56.287 0.082 0.000 0.896 82 K CB 1.021 33.536 32.500 0.026 0.000 1.147 82 K HN 0.722 nan 8.250 nan 0.000 0.445 83 N N 1.449 120.197 118.700 0.080 0.000 2.738 83 N HA -0.213 4.527 4.740 -0.000 0.000 0.249 83 N C 0.607 176.179 175.510 0.104 0.000 1.047 83 N CA 1.473 54.564 53.050 0.069 0.000 0.707 83 N CB -1.218 37.298 38.487 0.050 0.000 0.937 83 N HN 1.199 nan 8.380 nan 0.000 0.545 84 G N -1.582 107.306 108.800 0.146 0.000 2.153 84 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.252 84 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.252 84 G C -0.262 174.842 174.900 0.340 0.000 0.994 84 G CA 0.718 45.940 45.100 0.202 0.000 0.698 84 G HN 0.536 nan 8.290 nan 0.000 0.521 85 E N -1.138 119.270 120.200 0.347 0.000 2.369 85 E HA 0.493 4.843 4.350 -0.000 0.000 0.270 85 E C -0.485 176.141 176.600 0.043 0.000 0.909 85 E CA -0.997 55.551 56.400 0.248 0.000 0.775 85 E CB 2.486 32.261 29.700 0.126 0.000 1.270 85 E HN 0.063 nan 8.360 nan 0.000 0.445 86 V N 2.387 122.214 119.914 -0.145 0.000 2.387 86 V HA 0.070 4.189 4.120 -0.000 0.000 0.260 86 V C 0.990 176.961 176.094 -0.205 0.000 1.054 86 V CA 0.505 62.537 62.300 -0.447 0.000 0.967 86 V CB 0.336 31.929 31.823 -0.383 0.000 1.036 86 V HN 0.857 nan 8.190 nan 0.000 0.481 87 A N 5.034 127.738 122.820 -0.193 0.000 1.840 87 A HA 0.532 4.852 4.320 -0.000 0.000 0.214 87 A C 1.170 178.702 177.584 -0.088 0.000 1.198 87 A CA 1.224 53.197 52.037 -0.107 0.000 0.608 87 A CB -0.025 18.915 19.000 -0.101 0.000 0.839 87 A HN 1.031 nan 8.150 nan 0.000 0.443 88 A N -1.931 120.840 122.820 -0.082 0.000 2.454 88 A HA 0.657 4.977 4.320 -0.000 0.000 0.302 88 A C -0.378 177.327 177.584 0.202 0.000 1.079 88 A CA 0.245 52.315 52.037 0.056 0.000 0.731 88 A CB 1.274 20.231 19.000 -0.071 0.000 1.299 88 A HN 0.812 nan 8.150 nan 0.000 0.413 89 T N -0.606 114.093 114.554 0.242 0.000 2.971 89 T HA 0.754 5.104 4.350 -0.000 0.000 0.304 89 T C -0.904 173.772 174.700 -0.040 0.000 1.038 89 T CA 0.382 62.541 62.100 0.099 0.000 1.007 89 T CB 1.151 70.014 68.868 -0.007 0.000 1.055 89 T HN 1.750 nan 8.240 nan 0.000 0.451 90 K N 2.889 123.155 120.400 -0.223 0.000 2.501 90 K HA 0.800 5.120 4.320 -0.000 0.000 0.252 90 K C -1.037 175.438 176.600 -0.210 0.000 0.934 90 K CA -0.599 55.487 56.287 -0.334 0.000 0.797 90 K CB 1.668 33.709 32.500 -0.765 0.000 1.270 90 K HN 0.778 nan 8.250 nan 0.000 0.431 91 V N 0.672 120.503 119.914 -0.138 0.000 2.732 91 V HA 0.940 5.060 4.120 -0.000 0.000 0.310 91 V C 0.904 176.951 176.094 -0.079 0.000 1.053 91 V CA 0.188 62.440 62.300 -0.079 0.000 0.957 91 V CB 1.179 32.974 31.823 -0.046 0.000 1.018 91 V HN 2.015 nan 8.190 nan 0.000 0.452 92 G N 2.278 111.049 108.800 -0.049 0.000 2.712 92 G HA2 0.303 4.263 3.960 -0.000 0.000 0.686 92 G HA3 0.303 4.263 3.960 -0.000 0.000 0.686 92 G C -0.145 174.724 174.900 -0.051 0.000 1.181 92 G CA -0.401 44.673 45.100 -0.043 0.000 0.762 92 G HN 1.705 nan 8.290 nan 0.000 0.641 93 A N 2.657 125.456 122.820 -0.034 0.000 2.993 93 A HA 0.516 4.836 4.320 -0.000 0.000 0.281 93 A C 1.392 178.950 177.584 -0.044 0.000 1.847 93 A CA 0.239 52.255 52.037 -0.036 0.000 1.470 93 A CB -0.708 18.278 19.000 -0.024 0.000 1.028 93 A HN 1.007 nan 8.150 nan 0.000 0.604 94 L N 1.104 122.289 121.223 -0.063 0.000 2.461 94 L HA 0.147 4.487 4.340 -0.000 0.000 0.259 94 L C 1.310 178.157 176.870 -0.039 0.000 1.248 94 L CA 0.065 54.868 54.840 -0.061 0.000 0.823 94 L CB 0.154 42.158 42.059 -0.092 0.000 1.111 94 L HN 0.730 nan 8.230 nan 0.000 0.516 95 S N -0.701 114.983 115.700 -0.025 0.000 2.687 95 S HA 0.216 4.686 4.470 -0.000 0.000 0.283 95 S C 0.588 175.186 174.600 -0.003 0.000 1.170 95 S CA -0.800 57.393 58.200 -0.013 0.000 1.008 95 S CB 1.899 65.096 63.200 -0.005 0.000 1.026 95 S HN 0.568 nan 8.310 nan 0.000 0.541 96 K N 1.386 121.787 120.400 0.002 0.000 2.127 96 K HA -0.084 4.236 4.320 -0.000 0.000 0.208 96 K C 1.768 178.388 176.600 0.034 0.000 1.047 96 K CA 2.197 58.493 56.287 0.015 0.000 0.927 96 K CB -1.148 31.362 32.500 0.017 0.000 0.716 96 K HN 0.808 nan 8.250 nan 0.000 0.450 97 G N -0.702 108.116 108.800 0.030 0.000 2.492 97 G HA2 -0.133 3.826 3.960 -0.000 0.000 0.214 97 G HA3 -0.133 3.826 3.960 -0.000 0.000 0.214 97 G C 1.217 176.145 174.900 0.047 0.000 1.147 97 G CA 0.176 45.302 45.100 0.043 0.000 0.809 97 G HN 0.397 nan 8.290 nan 0.000 0.533 98 Q N -0.274 119.544 119.800 0.031 0.000 2.167 98 Q HA 0.146 4.486 4.340 -0.000 0.000 0.202 98 Q C 2.457 178.492 176.000 0.059 0.000 0.970 98 Q CA 0.498 56.320 55.803 0.032 0.000 0.855 98 Q CB -0.133 28.605 28.738 -0.001 0.000 0.911 98 Q HN 0.377 nan 8.270 nan 0.000 0.438 99 L N 0.729 121.978 121.223 0.042 0.000 2.027 99 L HA -0.221 4.119 4.340 -0.000 0.000 0.206 99 L C 2.882 179.799 176.870 0.078 0.000 1.074 99 L CA 1.660 56.538 54.840 0.063 0.000 0.745 99 L CB -0.599 41.462 42.059 0.004 0.000 0.898 99 L HN 0.217 nan 8.230 nan 0.000 0.433 100 K N 0.102 120.544 120.400 0.070 0.000 2.074 100 K HA -0.267 4.053 4.320 -0.000 0.000 0.209 100 K C 1.758 178.436 176.600 0.130 0.000 1.048 100 K CA 2.073 58.440 56.287 0.133 0.000 0.926 100 K CB -0.951 31.653 32.500 0.173 0.000 0.713 100 K HN 0.519 nan 8.250 nan 0.000 0.444 101 E N -1.262 119.006 120.200 0.113 0.000 2.028 101 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 101 E C 1.995 178.667 176.600 0.119 0.000 0.988 101 E CA 1.121 57.584 56.400 0.104 0.000 0.799 101 E CB -0.255 29.501 29.700 0.094 0.000 0.755 101 E HN 0.569 nan 8.360 nan 0.000 0.447 102 F N 1.807 121.746 119.950 -0.017 0.000 2.120 102 F HA -0.242 4.285 4.527 -0.000 0.000 0.300 102 F C 1.845 177.619 175.800 -0.044 0.000 1.095 102 F CA 1.422 59.403 58.000 -0.032 0.000 1.249 102 F CB -0.258 38.715 39.000 -0.046 0.000 0.995 102 F HN -0.074 nan 8.300 nan 0.000 0.480 103 L N -0.219 120.940 121.223 -0.106 0.000 1.961 103 L HA -0.224 4.116 4.340 -0.000 0.000 0.209 103 L C 2.362 179.164 176.870 -0.113 0.000 1.075 103 L CA 1.641 56.338 54.840 -0.239 0.000 0.749 103 L CB -1.090 40.747 42.059 -0.371 0.000 0.890 103 L HN 0.013 nan 8.230 nan 0.000 0.433 104 D N 0.411 120.839 120.400 0.047 0.000 2.172 104 D HA -0.222 4.417 4.640 -0.000 0.000 0.196 104 D C 2.067 178.366 176.300 -0.003 0.000 0.999 104 D CA 1.736 55.786 54.000 0.082 0.000 0.856 104 D CB -0.063 40.804 40.800 0.113 0.000 0.934 104 D HN 0.398 nan 8.370 nan 0.000 0.453 105 A N 0.388 123.185 122.820 -0.039 0.000 2.067 105 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 105 A C 1.929 179.444 177.584 -0.115 0.000 1.156 105 A CA 0.869 52.873 52.037 -0.055 0.000 0.683 105 A CB 0.002 18.987 19.000 -0.024 0.000 0.808 105 A HN 0.131 nan 8.150 nan 0.000 0.455 106 N N -0.709 117.860 118.700 -0.218 0.000 2.454 106 N HA 0.187 4.927 4.740 -0.000 0.000 0.177 106 N C 0.658 176.062 175.510 -0.177 0.000 1.049 106 N CA -0.057 52.837 53.050 -0.259 0.000 0.887 106 N CB 0.034 38.209 38.487 -0.520 0.000 1.095 106 N HN 0.347 nan 8.380 nan 0.000 0.446 107 L N 0.000 121.136 121.223 -0.144 0.000 2.949 107 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 107 L CA 0.000 54.796 54.840 -0.073 0.000 0.813 107 L CB 0.000 42.053 42.059 -0.009 0.000 0.961 107 L HN 0.000 nan 8.230 nan 0.000 0.502