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 2hl7_1_A DATA FIRST_RESID -4 DATA SEQUENCE GSHMXAIDTY EFASDAERER FRNLTQELRC PKCQNQDIAD SNAPIAADLR DATA SEQUENCE KQIYGQLQQG KSDGEIVDYM VARYGDFVRY KPP 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 -4 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 -4 G C 0.000 174.819 174.900 -0.134 0.000 0.946 -4 G CA 0.000 45.046 45.100 -0.089 0.000 0.502 -3 S N 0.568 116.172 115.700 -0.160 0.000 2.588 -3 S HA 0.722 5.193 4.470 0.003 0.000 0.275 -3 S C -0.791 173.675 174.600 -0.223 0.000 1.130 -3 S CA -0.800 57.298 58.200 -0.169 0.000 0.855 -3 S CB 1.148 64.314 63.200 -0.057 0.000 1.116 -3 S HN 0.592 nan 8.310 nan 0.000 0.472 -2 H N 1.997 121.074 119.070 0.011 0.000 2.505 -2 H HA 0.488 5.046 4.556 0.003 0.000 0.355 -2 H C 0.045 175.391 175.328 0.030 0.000 1.179 -2 H CA -0.071 55.988 56.048 0.017 0.000 1.343 -2 H CB 0.933 30.697 29.762 0.004 0.000 1.501 -2 H HN 0.511 nan 8.280 nan 0.000 0.569 2 I N 1.011 121.785 120.570 0.341 0.000 2.423 2 I HA -0.205 3.967 4.170 0.003 0.000 0.254 2 I C 1.173 177.437 176.117 0.244 0.000 1.151 2 I CA 1.940 63.432 61.300 0.320 0.000 1.421 2 I CB 0.016 38.214 38.000 0.331 0.000 1.079 2 I HN 0.315 nan 8.210 nan 0.000 0.431 3 D N 0.088 120.581 120.400 0.154 0.000 2.350 3 D HA -0.122 4.520 4.640 0.003 0.000 0.216 3 D C 1.948 178.211 176.300 -0.062 0.000 0.968 3 D CA 1.613 55.654 54.000 0.068 0.000 0.894 3 D CB 0.001 40.849 40.800 0.080 0.000 0.909 3 D HN 0.502 nan 8.370 nan 0.000 0.520 4 T N -3.039 111.440 114.554 -0.125 0.000 3.086 4 T HA 0.044 4.396 4.350 0.003 0.000 0.250 4 T C 0.502 174.859 174.700 -0.571 0.000 1.074 4 T CA -0.268 61.626 62.100 -0.343 0.000 0.988 4 T CB -0.120 68.506 68.868 -0.403 0.000 0.988 4 T HN -0.098 nan 8.240 nan 0.000 0.530 5 Y N 1.485 121.505 120.300 -0.466 0.000 2.420 5 Y HA 0.518 5.070 4.550 0.002 0.000 0.334 5 Y C 0.301 175.779 175.900 -0.702 0.000 1.094 5 Y CA -1.301 56.294 58.100 -0.842 0.000 1.126 5 Y CB 1.327 38.872 38.460 -1.525 0.000 1.217 5 Y HN 0.116 nan 8.280 nan 0.000 0.462 6 E N 3.212 123.143 120.200 -0.447 0.000 1.993 6 E HA 0.209 4.561 4.350 0.003 0.000 0.271 6 E C -1.264 175.261 176.600 -0.126 0.000 1.008 6 E CA -0.300 55.982 56.400 -0.196 0.000 0.814 6 E CB 0.319 29.963 29.700 -0.093 0.000 1.098 6 E HN 0.380 nan 8.360 nan 0.000 0.407 7 F N 0.539 120.564 119.950 0.124 0.000 2.382 7 F HA 0.200 4.731 4.527 0.006 0.000 0.331 7 F C 1.514 177.364 175.800 0.082 0.000 1.121 7 F CA -0.327 57.759 58.000 0.143 0.000 1.183 7 F CB 0.939 39.979 39.000 0.067 0.000 1.207 7 F HN 0.463 nan 8.300 nan 0.000 0.555 8 A N 1.118 124.090 122.820 0.254 0.000 2.067 8 A HA 0.182 4.504 4.320 0.003 0.000 0.217 8 A C 0.503 178.152 177.584 0.109 0.000 1.156 8 A CA 1.079 53.193 52.037 0.128 0.000 0.683 8 A CB -0.439 18.604 19.000 0.070 0.000 0.808 8 A HN 0.653 nan 8.150 nan 0.000 0.455 9 S N -2.454 113.325 115.700 0.132 0.000 2.588 9 S HA 0.379 4.850 4.470 0.003 0.000 0.269 9 S C -0.550 174.087 174.600 0.062 0.000 1.157 9 S CA -0.347 57.900 58.200 0.079 0.000 0.824 9 S CB 0.716 63.943 63.200 0.045 0.000 1.126 9 S HN 0.011 nan 8.310 nan 0.000 0.464 10 D N 1.268 121.684 120.400 0.027 0.000 2.178 10 D HA -0.013 4.629 4.640 0.003 0.000 0.201 10 D C 2.137 178.405 176.300 -0.054 0.000 0.980 10 D CA 1.819 55.810 54.000 -0.016 0.000 0.842 10 D CB -0.683 40.114 40.800 -0.006 0.000 0.948 10 D HN 0.697 nan 8.370 nan 0.000 0.472 11 A N 0.913 123.717 122.820 -0.027 0.000 1.902 11 A HA -0.220 4.102 4.320 0.003 0.000 0.217 11 A C 2.135 179.688 177.584 -0.052 0.000 1.181 11 A CA 1.696 53.714 52.037 -0.032 0.000 0.623 11 A CB -0.557 18.437 19.000 -0.011 0.000 0.818 11 A HN 0.251 nan 8.150 nan 0.000 0.443 12 E N -0.399 119.781 120.200 -0.032 0.000 2.077 12 E HA -0.243 4.108 4.350 0.003 0.000 0.193 12 E C 2.282 178.745 176.600 -0.228 0.000 0.989 12 E CA 1.209 57.601 56.400 -0.013 0.000 0.800 12 E CB -0.151 29.622 29.700 0.121 0.000 0.746 12 E HN 0.594 nan 8.360 nan 0.000 0.452 13 R N 0.352 120.530 120.500 -0.537 0.000 2.083 13 R HA -0.178 4.163 4.340 0.003 0.000 0.237 13 R C 2.072 178.070 176.300 -0.504 0.000 1.137 13 R CA 1.825 57.198 56.100 -1.212 0.000 0.951 13 R CB -0.021 29.812 30.300 -0.778 0.000 0.851 13 R HN 0.114 nan 8.270 nan 0.000 0.434 14 E N 0.381 120.437 120.200 -0.241 0.000 2.150 14 E HA -0.157 4.194 4.350 0.003 0.000 0.193 14 E C 2.093 178.661 176.600 -0.054 0.000 0.985 14 E CA 1.009 57.346 56.400 -0.106 0.000 0.814 14 E CB -0.145 29.517 29.700 -0.064 0.000 0.752 14 E HN 0.413 nan 8.360 nan 0.000 0.466 15 R N -0.221 120.249 120.500 -0.049 0.000 2.081 15 R HA -0.109 4.233 4.340 0.003 0.000 0.235 15 R C 2.314 178.635 176.300 0.035 0.000 1.131 15 R CA 1.275 57.374 56.100 -0.002 0.000 0.960 15 R CB -0.489 29.816 30.300 0.008 0.000 0.856 15 R HN 0.147 nan 8.270 nan 0.000 0.436 16 F N 1.820 121.696 119.950 -0.124 0.000 2.095 16 F HA -0.216 4.311 4.527 0.000 0.000 0.298 16 F C 2.573 178.342 175.800 -0.053 0.000 1.104 16 F CA 1.541 59.504 58.000 -0.061 0.000 1.232 16 F CB -0.161 38.815 39.000 -0.041 0.000 0.987 16 F HN -0.170 nan 8.300 nan 0.000 0.475 17 R N 0.308 120.920 120.500 0.185 0.000 2.096 17 R HA -0.225 4.117 4.340 0.003 0.000 0.240 17 R C 2.000 178.296 176.300 -0.008 0.000 1.139 17 R CA 2.093 58.252 56.100 0.099 0.000 0.952 17 R CB -0.454 29.886 30.300 0.065 0.000 0.854 17 R HN 0.317 nan 8.270 nan 0.000 0.436 18 N N 0.504 119.197 118.700 -0.012 0.000 2.142 18 N HA -0.129 4.613 4.740 0.003 0.000 0.186 18 N C 1.859 177.354 175.510 -0.025 0.000 1.023 18 N CA 1.064 54.108 53.050 -0.008 0.000 0.852 18 N CB -0.295 38.195 38.487 0.006 0.000 0.998 18 N HN 0.211 nan 8.380 nan 0.000 0.424 19 L N 0.644 121.826 121.223 -0.069 0.000 2.083 19 L HA -0.139 4.202 4.340 0.003 0.000 0.209 19 L C 2.211 179.005 176.870 -0.127 0.000 1.083 19 L CA 1.516 56.304 54.840 -0.085 0.000 0.752 19 L CB -0.776 41.206 42.059 -0.128 0.000 0.899 19 L HN 0.340 nan 8.230 nan 0.000 0.433 20 T N -4.174 110.230 114.554 -0.250 0.000 3.055 20 T HA -0.101 4.251 4.350 0.003 0.000 0.265 20 T C 1.624 176.271 174.700 -0.087 0.000 1.111 20 T CA 0.540 62.498 62.100 -0.237 0.000 1.118 20 T CB -0.032 68.591 68.868 -0.408 0.000 0.909 20 T HN 0.395 nan 8.240 nan 0.000 0.501 21 Q N 0.618 120.388 119.800 -0.049 0.000 2.302 21 Q HA 0.098 4.439 4.340 0.003 0.000 0.202 21 Q C 1.898 177.904 176.000 0.010 0.000 0.936 21 Q CA 0.848 56.646 55.803 -0.009 0.000 0.886 21 Q CB 0.151 28.889 28.738 0.000 0.000 0.986 21 Q HN 0.692 nan 8.270 nan 0.000 0.487 22 E N 0.299 120.520 120.200 0.035 0.000 2.400 22 E HA 0.103 4.454 4.350 0.003 0.000 0.195 22 E C -0.019 176.667 176.600 0.142 0.000 1.012 22 E CA -0.059 56.388 56.400 0.079 0.000 0.875 22 E CB 0.507 30.300 29.700 0.155 0.000 0.859 22 E HN 0.151 nan 8.360 nan 0.000 0.498 23 L N 2.524 123.822 121.223 0.124 0.000 2.281 23 L HA 0.266 4.607 4.340 0.003 0.000 0.285 23 L C 0.285 177.197 176.870 0.070 0.000 1.074 23 L CA -0.298 54.619 54.840 0.128 0.000 0.817 23 L CB 0.592 42.705 42.059 0.090 0.000 1.168 23 L HN -0.061 nan 8.230 nan 0.000 0.434 24 R N 1.974 122.518 120.500 0.074 0.000 2.892 24 R HA 0.466 4.808 4.340 0.003 0.000 0.265 24 R C -1.161 175.181 176.300 0.071 0.000 1.025 24 R CA -0.674 55.457 56.100 0.052 0.000 0.982 24 R CB 1.995 32.315 30.300 0.033 0.000 1.185 24 R HN 0.566 nan 8.270 nan 0.000 0.484 25 C N 3.171 122.509 119.300 0.064 0.000 2.492 25 C HA 0.408 4.870 4.460 0.003 0.000 0.284 25 C C -1.625 173.415 174.990 0.083 0.000 1.082 25 C CA -2.160 56.913 59.018 0.093 0.000 1.555 25 C CB -0.151 27.641 27.740 0.086 0.000 1.798 25 C HN 0.532 nan 8.230 nan 0.000 0.413 26 P HA -0.080 nan 4.420 nan 0.000 0.222 26 P C 1.210 178.548 177.300 0.063 0.000 1.147 26 P CA 1.347 64.481 63.100 0.056 0.000 0.790 26 P CB 0.110 31.836 31.700 0.044 0.000 0.780 27 K N -1.802 118.657 120.400 0.098 0.000 2.352 27 K HA 0.100 4.422 4.320 0.003 0.000 0.194 27 K C 0.777 177.433 176.600 0.093 0.000 1.038 27 K CA 0.056 56.405 56.287 0.103 0.000 1.023 27 K CB -0.989 31.597 32.500 0.142 0.000 0.840 27 K HN 0.151 nan 8.250 nan 0.000 0.519 28 C N 3.041 122.393 119.300 0.086 0.000 2.692 28 C HA -0.048 4.414 4.460 0.003 0.000 0.409 28 C C 2.427 177.427 174.990 0.018 0.000 1.284 28 C CA 0.031 59.066 59.018 0.027 0.000 1.909 28 C CB 0.313 28.055 27.740 0.005 0.000 2.713 28 C HN 0.582 nan 8.230 nan 0.000 0.649 29 Q N 2.083 121.882 119.800 -0.000 0.000 2.124 29 Q HA -0.182 4.159 4.340 0.003 0.000 0.202 29 Q C 0.535 176.538 176.000 0.004 0.000 0.977 29 Q CA 1.495 57.300 55.803 0.003 0.000 0.850 29 Q CB -0.086 28.648 28.738 -0.005 0.000 0.901 29 Q HN 0.754 nan 8.270 nan 0.000 0.429 30 N N 0.473 119.172 118.700 -0.001 0.000 2.476 30 N HA 0.098 4.840 4.740 0.003 0.000 0.257 30 N C -0.385 175.130 175.510 0.009 0.000 0.970 30 N CA -0.171 52.882 53.050 0.005 0.000 0.938 30 N CB 1.612 40.101 38.487 0.003 0.000 1.144 30 N HN 0.250 nan 8.380 nan 0.000 0.500 31 Q N 0.434 120.243 119.800 0.016 0.000 2.432 31 Q HA 0.014 4.356 4.340 0.003 0.000 0.205 31 Q C -0.439 175.574 176.000 0.021 0.000 0.945 31 Q CA 0.510 56.327 55.803 0.023 0.000 0.924 31 Q CB 0.330 29.083 28.738 0.025 0.000 1.016 31 Q HN 0.487 nan 8.270 nan 0.000 0.503 32 D N 0.606 121.016 120.400 0.017 0.000 2.393 32 D HA 0.091 4.733 4.640 0.003 0.000 0.232 32 D C 0.527 176.838 176.300 0.018 0.000 1.192 32 D CA -0.120 53.890 54.000 0.017 0.000 0.882 32 D CB 0.471 41.282 40.800 0.019 0.000 1.038 32 D HN 0.088 nan 8.370 nan 0.000 0.499 33 I N 2.625 123.203 120.570 0.012 0.000 2.567 33 I HA -0.233 3.939 4.170 0.003 0.000 0.257 33 I C 2.206 178.331 176.117 0.014 0.000 1.184 33 I CA 0.755 62.058 61.300 0.005 0.000 1.451 33 I CB 0.027 38.020 38.000 -0.012 0.000 1.089 33 I HN 0.408 nan 8.210 nan 0.000 0.441 34 A N -0.060 122.770 122.820 0.017 0.000 2.014 34 A HA -0.216 4.106 4.320 0.003 0.000 0.218 34 A C 1.958 179.595 177.584 0.088 0.000 1.163 34 A CA 2.008 54.081 52.037 0.060 0.000 0.652 34 A CB -0.356 18.676 19.000 0.054 0.000 0.808 34 A HN 0.449 nan 8.150 nan 0.000 0.449 35 D N -1.549 118.886 120.400 0.059 0.000 2.422 35 D HA 0.090 4.732 4.640 0.003 0.000 0.218 35 D C 0.895 177.223 176.300 0.048 0.000 1.047 35 D CA 0.542 54.576 54.000 0.057 0.000 0.885 35 D CB 0.219 41.044 40.800 0.041 0.000 1.035 35 D HN 0.226 nan 8.370 nan 0.000 0.502 36 S N -0.171 115.551 115.700 0.037 0.000 2.560 36 S HA 0.020 4.491 4.470 0.003 0.000 0.284 36 S C 0.677 175.294 174.600 0.027 0.000 1.327 36 S CA -0.245 57.968 58.200 0.023 0.000 1.055 36 S CB 0.554 63.759 63.200 0.009 0.000 0.868 36 S HN 0.199 nan 8.310 nan 0.000 0.506 37 N N 2.404 121.113 118.700 0.016 0.000 2.235 37 N HA 0.308 5.049 4.740 0.003 0.000 0.209 37 N C -0.024 175.484 175.510 -0.004 0.000 1.122 37 N CA 0.112 53.170 53.050 0.013 0.000 0.845 37 N CB 0.178 38.673 38.487 0.012 0.000 1.004 37 N HN 0.697 nan 8.380 nan 0.000 0.499 38 A N 0.917 123.728 122.820 -0.015 0.000 2.498 38 A HA 0.185 4.507 4.320 0.003 0.000 0.239 38 A C -1.072 176.489 177.584 -0.039 0.000 1.068 38 A CA -0.713 51.301 52.037 -0.037 0.000 0.766 38 A CB 0.147 19.112 19.000 -0.059 0.000 1.003 38 A HN 0.127 nan 8.150 nan 0.000 0.497 39 P HA -0.219 nan 4.420 nan 0.000 0.216 39 P C 1.518 178.782 177.300 -0.060 0.000 1.154 39 P CA 1.269 64.342 63.100 -0.045 0.000 0.865 39 P CB 0.022 31.692 31.700 -0.051 0.000 0.789 40 I N -1.118 119.395 120.570 -0.096 0.000 2.264 40 I HA -0.296 3.876 4.170 0.003 0.000 0.248 40 I C 1.928 177.994 176.117 -0.086 0.000 1.111 40 I CA 1.655 62.883 61.300 -0.121 0.000 1.382 40 I CB -0.309 37.583 38.000 -0.180 0.000 1.060 40 I HN -0.109 nan 8.210 nan 0.000 0.418 41 A N 0.558 123.347 122.820 -0.051 0.000 1.898 41 A HA -0.106 4.215 4.320 0.003 0.000 0.216 41 A C 2.474 180.074 177.584 0.027 0.000 1.181 41 A CA 1.551 53.581 52.037 -0.012 0.000 0.620 41 A CB -0.971 18.033 19.000 0.006 0.000 0.819 41 A HN 0.557 nan 8.150 nan 0.000 0.442 42 A N 0.132 122.971 122.820 0.032 0.000 1.877 42 A HA -0.218 4.103 4.320 0.003 0.000 0.216 42 A C 1.860 179.487 177.584 0.073 0.000 1.186 42 A CA 2.232 54.312 52.037 0.072 0.000 0.620 42 A CB -0.743 18.281 19.000 0.039 0.000 0.822 42 A HN 0.532 nan 8.150 nan 0.000 0.443 43 D N -0.002 120.404 120.400 0.010 0.000 2.104 43 D HA -0.155 4.487 4.640 0.003 0.000 0.194 43 D C 1.827 178.116 176.300 -0.018 0.000 0.994 43 D CA 1.624 55.615 54.000 -0.014 0.000 0.830 43 D CB -0.274 40.474 40.800 -0.086 0.000 0.959 43 D HN 0.432 nan 8.370 nan 0.000 0.452 44 L N -0.317 120.871 121.223 -0.058 0.000 2.046 44 L HA -0.085 4.257 4.340 0.003 0.000 0.208 44 L C 2.826 179.716 176.870 0.034 0.000 1.077 44 L CA 1.083 55.899 54.840 -0.040 0.000 0.747 44 L CB -0.398 41.628 42.059 -0.055 0.000 0.896 44 L HN 0.002 nan 8.230 nan 0.000 0.432 45 R N 0.271 120.818 120.500 0.078 0.000 2.075 45 R HA -0.185 4.157 4.340 0.003 0.000 0.232 45 R C 2.337 178.804 176.300 0.278 0.000 1.126 45 R CA 1.387 57.581 56.100 0.156 0.000 0.963 45 R CB -0.278 30.227 30.300 0.342 0.000 0.858 45 R HN 0.257 nan 8.270 nan 0.000 0.435 46 K N 0.936 121.507 120.400 0.286 0.000 2.063 46 K HA -0.194 4.128 4.320 0.003 0.000 0.208 46 K C 2.120 178.868 176.600 0.247 0.000 1.048 46 K CA 1.470 57.944 56.287 0.313 0.000 0.928 46 K CB 0.132 32.763 32.500 0.219 0.000 0.713 46 K HN 0.164 nan 8.250 nan 0.000 0.442 47 Q N 0.162 120.060 119.800 0.164 0.000 2.083 47 Q HA -0.105 4.237 4.340 0.003 0.000 0.198 47 Q C 2.261 178.312 176.000 0.085 0.000 0.969 47 Q CA 1.402 57.275 55.803 0.118 0.000 0.838 47 Q CB -0.048 28.779 28.738 0.149 0.000 0.900 47 Q HN 0.414 nan 8.270 nan 0.000 0.436 48 I N 0.014 120.643 120.570 0.100 0.000 2.163 48 I HA -0.328 3.843 4.170 0.003 0.000 0.243 48 I C 2.367 178.584 176.117 0.167 0.000 1.085 48 I CA 1.453 62.796 61.300 0.072 0.000 1.347 48 I CB -0.422 37.549 38.000 -0.048 0.000 1.044 48 I HN 0.190 nan 8.210 nan 0.000 0.408 49 Y N 1.607 122.000 120.300 0.154 0.000 2.114 49 Y HA -0.264 4.287 4.550 0.002 0.000 0.282 49 Y C 2.410 178.339 175.900 0.047 0.000 1.165 49 Y CA 1.834 59.991 58.100 0.096 0.000 1.148 49 Y CB -0.704 37.632 38.460 -0.207 0.000 0.972 49 Y HN 0.113 nan 8.280 nan 0.000 0.504 50 G N -0.433 108.385 108.800 0.031 0.000 2.421 50 G HA2 -0.262 3.699 3.960 0.003 0.000 0.216 50 G HA3 -0.262 3.699 3.960 0.003 0.000 0.216 50 G C 1.408 176.229 174.900 -0.131 0.000 1.171 50 G CA 1.018 46.078 45.100 -0.067 0.000 0.775 50 G HN 0.521 nan 8.290 nan 0.000 0.543 51 Q N -0.231 119.509 119.800 -0.100 0.000 2.119 51 Q HA 0.102 4.444 4.340 0.003 0.000 0.201 51 Q C 2.691 178.632 176.000 -0.098 0.000 0.972 51 Q CA 0.533 56.264 55.803 -0.121 0.000 0.847 51 Q CB -0.219 28.428 28.738 -0.151 0.000 0.903 51 Q HN 0.429 nan 8.270 nan 0.000 0.433 52 L N 0.733 121.909 121.223 -0.078 0.000 2.042 52 L HA -0.252 4.090 4.340 0.003 0.000 0.210 52 L C 2.468 179.271 176.870 -0.113 0.000 1.076 52 L CA 1.358 56.161 54.840 -0.061 0.000 0.749 52 L CB -0.386 41.679 42.059 0.009 0.000 0.893 52 L HN 0.295 nan 8.230 nan 0.000 0.432 53 Q N -0.630 119.039 119.800 -0.218 0.000 2.297 53 Q HA -0.184 4.158 4.340 0.003 0.000 0.204 53 Q C 2.050 177.972 176.000 -0.130 0.000 0.962 53 Q CA 0.875 56.548 55.803 -0.217 0.000 0.879 53 Q CB 0.002 28.512 28.738 -0.381 0.000 0.947 53 Q HN 0.616 nan 8.270 nan 0.000 0.462 54 Q N -0.529 119.201 119.800 -0.115 0.000 2.369 54 Q HA -0.022 4.320 4.340 0.003 0.000 0.206 54 Q C 0.708 176.671 176.000 -0.061 0.000 0.963 54 Q CA 0.684 56.439 55.803 -0.080 0.000 0.894 54 Q CB 0.346 29.034 28.738 -0.084 0.000 0.965 54 Q HN 0.549 nan 8.270 nan 0.000 0.475 55 G N 1.045 109.808 108.800 -0.061 0.000 2.140 55 G HA2 -0.167 3.795 3.960 0.003 0.000 0.211 55 G HA3 -0.167 3.795 3.960 0.003 0.000 0.211 55 G C -0.312 174.566 174.900 -0.038 0.000 1.013 55 G CA -0.410 44.666 45.100 -0.042 0.000 0.705 55 G HN -0.032 nan 8.290 nan 0.000 0.508 56 K N 1.198 121.570 120.400 -0.047 0.000 2.185 56 K HA 0.542 4.864 4.320 0.003 0.000 0.271 56 K C 1.128 177.709 176.600 -0.032 0.000 1.013 56 K CA 0.292 56.554 56.287 -0.042 0.000 0.943 56 K CB 1.393 33.856 32.500 -0.060 0.000 0.998 56 K HN 0.655 nan 8.250 nan 0.000 0.468 57 S N 0.641 116.325 115.700 -0.027 0.000 2.614 57 S HA 0.099 4.571 4.470 0.003 0.000 0.265 57 S C 0.645 175.227 174.600 -0.030 0.000 1.303 57 S CA -0.463 57.723 58.200 -0.024 0.000 1.000 57 S CB 0.784 63.971 63.200 -0.021 0.000 0.935 57 S HN 0.425 nan 8.310 nan 0.000 0.551 58 D N 1.913 122.295 120.400 -0.030 0.000 2.116 58 D HA -0.052 4.590 4.640 0.003 0.000 0.193 58 D C 2.145 178.401 176.300 -0.073 0.000 0.998 58 D CA 1.929 55.904 54.000 -0.043 0.000 0.836 58 D CB -1.127 39.654 40.800 -0.031 0.000 0.951 58 D HN 0.784 nan 8.370 nan 0.000 0.449 59 G N 0.668 109.428 108.800 -0.066 0.000 2.440 59 G HA2 -0.288 3.674 3.960 0.003 0.000 0.218 59 G HA3 -0.288 3.674 3.960 0.003 0.000 0.218 59 G C 1.528 176.384 174.900 -0.073 0.000 1.154 59 G CA 0.800 45.849 45.100 -0.085 0.000 0.767 59 G HN 0.322 nan 8.290 nan 0.000 0.552 60 E N -0.017 120.159 120.200 -0.040 0.000 2.072 60 E HA -0.048 4.303 4.350 0.003 0.000 0.191 60 E C 2.545 179.149 176.600 0.007 0.000 0.985 60 E CA 0.566 56.959 56.400 -0.013 0.000 0.801 60 E CB -0.138 29.556 29.700 -0.009 0.000 0.750 60 E HN 0.495 nan 8.360 nan 0.000 0.452 61 I N 0.685 121.245 120.570 -0.017 0.000 2.179 61 I HA -0.262 3.910 4.170 0.003 0.000 0.242 61 I C 2.406 178.532 176.117 0.014 0.000 1.088 61 I CA 0.825 62.126 61.300 0.001 0.000 1.357 61 I CB -0.317 37.667 38.000 -0.027 0.000 1.051 61 I HN -0.005 nan 8.210 nan 0.000 0.409 62 V N 1.036 120.898 119.914 -0.086 0.000 2.287 62 V HA -0.320 3.801 4.120 0.003 0.000 0.248 62 V C 2.124 178.162 176.094 -0.095 0.000 1.053 62 V CA 2.177 64.373 62.300 -0.174 0.000 1.027 62 V CB -0.699 30.826 31.823 -0.498 0.000 0.646 62 V HN 0.402 nan 8.190 nan 0.000 0.447 63 D N -1.229 119.125 120.400 -0.076 0.000 2.104 63 D HA -0.225 4.417 4.640 0.003 0.000 0.194 63 D C 1.886 178.186 176.300 0.000 0.000 0.994 63 D CA 1.815 55.792 54.000 -0.039 0.000 0.830 63 D CB -0.416 40.367 40.800 -0.029 0.000 0.959 63 D HN 0.591 nan 8.370 nan 0.000 0.452 64 Y N 0.876 121.140 120.300 -0.058 0.000 2.070 64 Y HA -0.274 4.278 4.550 0.002 0.000 0.280 64 Y C 2.299 178.168 175.900 -0.053 0.000 1.148 64 Y CA 1.733 59.801 58.100 -0.053 0.000 1.125 64 Y CB -0.113 38.332 38.460 -0.026 0.000 0.975 64 Y HN -0.142 nan 8.280 nan 0.000 0.492 65 M N -0.833 118.929 119.600 0.270 0.000 2.159 65 M HA -0.183 4.298 4.480 0.003 0.000 0.263 65 M C 2.118 178.501 176.300 0.138 0.000 1.063 65 M CA 1.146 56.626 55.300 0.300 0.000 1.110 65 M CB -1.447 31.338 32.600 0.308 0.000 1.374 65 M HN 0.261 nan 8.290 nan 0.000 0.411 66 V N 0.575 120.519 119.914 0.050 0.000 2.307 66 V HA -0.184 3.938 4.120 0.003 0.000 0.245 66 V C 2.708 178.762 176.094 -0.067 0.000 1.045 66 V CA 1.866 64.180 62.300 0.024 0.000 1.024 66 V CB -1.263 30.575 31.823 0.026 0.000 0.651 66 V HN 0.491 nan 8.190 nan 0.000 0.449 67 A N -0.246 122.487 122.820 -0.146 0.000 2.014 67 A HA -0.165 4.157 4.320 0.003 0.000 0.218 67 A C 2.277 179.659 177.584 -0.337 0.000 1.163 67 A CA 1.767 53.680 52.037 -0.206 0.000 0.652 67 A CB -0.389 18.491 19.000 -0.201 0.000 0.808 67 A HN 0.444 nan 8.150 nan 0.000 0.449 68 R N -1.898 118.266 120.500 -0.561 0.000 2.173 68 R HA 0.095 4.436 4.340 0.003 0.000 0.208 68 R C -0.109 175.647 176.300 -0.907 0.000 1.035 68 R CA 0.988 56.548 56.100 -0.901 0.000 1.004 68 R CB -0.130 29.299 30.300 -1.452 0.000 0.917 68 R HN 0.583 nan 8.270 nan 0.000 0.462 69 Y N -2.151 118.122 120.300 -0.045 0.000 2.696 69 Y HA 0.358 4.909 4.550 0.003 0.000 0.255 69 Y C 1.413 177.325 175.900 0.020 0.000 1.103 69 Y CA -0.367 57.749 58.100 0.026 0.000 1.126 69 Y CB 0.821 39.333 38.460 0.086 0.000 1.197 69 Y HN 0.061 nan 8.280 nan 0.000 0.574 70 G N 0.093 108.916 108.800 0.038 0.000 2.501 70 G HA2 -0.230 3.732 3.960 0.003 0.000 0.220 70 G HA3 -0.230 3.732 3.960 0.003 0.000 0.220 70 G C 1.207 176.078 174.900 -0.049 0.000 1.114 70 G CA 1.146 46.249 45.100 0.004 0.000 0.757 70 G HN 0.307 nan 8.290 nan 0.000 0.559 71 D N -0.386 119.949 120.400 -0.108 0.000 2.269 71 D HA 0.012 4.654 4.640 0.003 0.000 0.208 71 D C 1.442 177.357 176.300 -0.641 0.000 0.963 71 D CA 0.734 54.504 54.000 -0.384 0.000 0.864 71 D CB 0.016 40.521 40.800 -0.492 0.000 0.936 71 D HN 0.516 nan 8.370 nan 0.000 0.505 72 F N -0.688 119.304 119.950 0.069 0.000 2.815 72 F HA 0.135 4.663 4.527 0.002 0.000 0.328 72 F C 0.743 176.578 175.800 0.059 0.000 0.982 72 F CA -0.239 57.794 58.000 0.054 0.000 1.154 72 F CB 0.827 39.852 39.000 0.042 0.000 0.980 72 F HN -0.348 nan 8.300 nan 0.000 0.603 73 V N 1.494 121.547 119.914 0.232 0.000 2.567 73 V HA 0.789 4.910 4.120 0.003 0.000 0.289 73 V C 0.056 176.229 176.094 0.131 0.000 1.049 73 V CA -0.341 62.066 62.300 0.179 0.000 0.969 73 V CB 1.212 33.164 31.823 0.214 0.000 0.995 73 V HN 0.193 nan 8.190 nan 0.000 0.471 74 R N 3.475 124.048 120.500 0.121 0.000 2.564 74 R HA 0.546 4.888 4.340 0.003 0.000 0.284 74 R C -1.229 175.162 176.300 0.151 0.000 1.031 74 R CA -0.803 55.365 56.100 0.112 0.000 0.904 74 R CB 0.892 31.234 30.300 0.070 0.000 1.199 74 R HN 0.755 nan 8.270 nan 0.000 0.443 75 Y N 1.937 122.252 120.300 0.024 0.000 2.436 75 Y HA 0.427 4.979 4.550 0.003 0.000 0.336 75 Y C 0.322 176.228 175.900 0.011 0.000 1.049 75 Y CA -0.233 57.877 58.100 0.017 0.000 1.294 75 Y CB 1.216 39.685 38.460 0.015 0.000 1.179 75 Y HN 0.705 nan 8.280 nan 0.000 0.520 76 K N 9.445 129.658 120.400 -0.312 0.000 2.562 76 K HA 0.382 4.703 4.320 0.003 0.000 0.206 76 K C -2.839 173.480 176.600 -0.468 0.000 1.033 76 K CA -2.155 53.922 56.287 -0.350 0.000 1.029 76 K CB 0.449 32.869 32.500 -0.133 0.000 1.393 76 K HN 0.405 nan 8.250 nan 0.000 0.539 77 P HA 0.051 nan 4.420 nan 0.000 0.267 77 P C -2.260 174.918 177.300 -0.203 0.000 1.200 77 P CA -0.712 62.100 63.100 -0.479 0.000 0.772 77 P CB 0.017 31.456 31.700 -0.434 0.000 0.855 78 P HA 0.000 nan 4.420 nan 0.000 0.216 78 P CA 0.000 63.066 63.100 -0.056 0.000 0.800 78 P CB 0.000 31.686 31.700 -0.023 0.000 0.726