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 2bsq_1_E DATA FIRST_RESID 2 DATA SEQUENCE ASVVIRNLSE ATHNAIKFRA RAAGRSTEAE IRLILDNIAK AQQTVRLGSM DATA SEQUENCE LASIGQEIGG VELEDVRGR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.000 2 A C 0.000 177.584 177.584 0.000 0.000 0.000 2 A CA 0.000 52.037 52.037 0.000 0.000 0.000 2 A CB 0.000 19.000 19.000 0.000 0.000 0.000 3 S N 0.462 116.162 115.700 -0.000 0.000 2.568 3 S HA 0.916 5.386 4.470 -0.002 0.000 0.293 3 S C -0.811 173.788 174.600 -0.002 0.000 1.089 3 S CA -0.648 57.551 58.200 -0.001 0.000 0.945 3 S CB 1.852 65.051 63.200 -0.001 0.000 1.077 3 S HN 2.184 nan 8.310 nan 0.000 0.485 4 V N 1.625 121.537 119.914 -0.003 0.000 2.932 4 V HA 0.683 4.802 4.120 -0.002 0.000 0.307 4 V C -1.281 174.808 176.094 -0.008 0.000 1.147 4 V CA -0.564 61.733 62.300 -0.005 0.000 0.951 4 V CB 2.038 33.858 31.823 -0.004 0.000 1.031 4 V HN 0.999 nan 8.190 nan 0.000 0.426 5 V N 6.366 126.274 119.914 -0.010 0.000 2.834 5 V HA 0.642 4.761 4.120 -0.002 0.000 0.313 5 V C -0.595 175.487 176.094 -0.020 0.000 1.060 5 V CA -0.562 61.728 62.300 -0.016 0.000 0.989 5 V CB 1.709 33.522 31.823 -0.016 0.000 1.041 5 V HN 0.715 nan 8.190 nan 0.000 0.459 6 I N 3.060 123.612 120.570 -0.031 0.000 2.493 6 I HA 0.517 4.686 4.170 -0.002 0.000 0.279 6 I C -0.069 176.019 176.117 -0.049 0.000 1.045 6 I CA -0.247 61.032 61.300 -0.035 0.000 1.106 6 I CB 1.389 39.367 38.000 -0.036 0.000 1.216 6 I HN 0.526 nan 8.210 nan 0.000 0.459 7 R N 3.672 124.149 120.500 -0.038 0.000 2.607 7 R HA 0.575 4.914 4.340 -0.002 0.000 0.261 7 R C 0.184 176.461 176.300 -0.037 0.000 1.051 7 R CA -0.943 55.132 56.100 -0.041 0.000 1.110 7 R CB 0.308 30.592 30.300 -0.028 0.000 1.158 7 R HN 0.473 nan 8.270 nan 0.000 0.543 8 N N 0.153 118.832 118.700 -0.036 0.000 2.696 8 N HA -0.197 4.542 4.740 -0.002 0.000 0.256 8 N C -1.382 174.110 175.510 -0.029 0.000 1.031 8 N CA 0.430 53.464 53.050 -0.027 0.000 0.730 8 N CB -0.716 37.761 38.487 -0.017 0.000 0.894 8 N HN 0.262 nan 8.380 nan 0.000 0.544 9 L N 0.626 121.821 121.223 -0.047 0.000 2.272 9 L HA 0.338 4.677 4.340 -0.002 0.000 0.289 9 L C 0.657 177.515 176.870 -0.020 0.000 1.032 9 L CA -0.385 54.429 54.840 -0.044 0.000 0.810 9 L CB 1.601 43.606 42.059 -0.091 0.000 1.205 9 L HN 0.232 nan 8.230 nan 0.000 0.422 10 S N 2.884 118.586 115.700 0.002 0.000 2.715 10 S HA -0.112 4.357 4.470 -0.002 0.000 0.318 10 S C 1.261 175.889 174.600 0.047 0.000 1.242 10 S CA 0.384 58.595 58.200 0.019 0.000 1.044 10 S CB 0.267 63.479 63.200 0.021 0.000 0.760 10 S HN 0.835 nan 8.310 nan 0.000 0.501 11 E N 4.122 124.352 120.200 0.051 0.000 2.204 11 E HA -0.021 4.328 4.350 -0.002 0.000 0.195 11 E C 1.982 178.637 176.600 0.091 0.000 0.990 11 E CA 1.588 58.042 56.400 0.090 0.000 0.821 11 E CB -0.458 29.280 29.700 0.064 0.000 0.750 11 E HN 0.756 nan 8.360 nan 0.000 0.477 12 A N -0.735 122.118 122.820 0.054 0.000 1.897 12 A HA -0.107 4.212 4.320 -0.002 0.000 0.215 12 A C 2.375 179.990 177.584 0.050 0.000 1.181 12 A CA 1.758 53.816 52.037 0.035 0.000 0.620 12 A CB -0.805 18.203 19.000 0.015 0.000 0.821 12 A HN 0.297 nan 8.150 nan 0.000 0.443 13 T N -1.275 113.317 114.554 0.063 0.000 2.746 13 T HA -0.173 4.176 4.350 -0.002 0.000 0.267 13 T C 1.798 176.576 174.700 0.129 0.000 1.039 13 T CA 1.542 63.685 62.100 0.072 0.000 1.142 13 T CB -0.517 68.383 68.868 0.054 0.000 0.866 13 T HN 0.719 nan 8.240 nan 0.000 0.444 14 H N 1.147 120.228 119.070 0.019 0.000 2.265 14 H HA -0.112 4.443 4.556 -0.002 0.000 0.295 14 H C 2.316 177.667 175.328 0.038 0.000 1.084 14 H CA 1.780 57.843 56.048 0.025 0.000 1.261 14 H CB -0.130 29.644 29.762 0.019 0.000 1.360 14 H HN 0.420 nan 8.280 nan 0.000 0.487 15 N N -0.033 118.683 118.700 0.027 0.000 2.104 15 N HA -0.188 4.551 4.740 -0.002 0.000 0.190 15 N C 2.153 177.690 175.510 0.045 0.000 1.024 15 N CA 0.718 53.745 53.050 -0.039 0.000 0.853 15 N CB -0.152 38.321 38.487 -0.023 0.000 1.008 15 N HN 0.369 nan 8.380 nan 0.000 0.424 16 A N 1.528 124.381 122.820 0.055 0.000 1.917 16 A HA -0.168 4.151 4.320 -0.002 0.000 0.219 16 A C 2.020 179.691 177.584 0.144 0.000 1.182 16 A CA 1.255 53.339 52.037 0.077 0.000 0.633 16 A CB -0.477 18.550 19.000 0.044 0.000 0.819 16 A HN 0.183 nan 8.150 nan 0.000 0.448 17 I N -0.485 120.154 120.570 0.116 0.000 2.286 17 I HA -0.140 4.029 4.170 -0.002 0.000 0.245 17 I C 2.304 178.476 176.117 0.090 0.000 1.104 17 I CA 1.529 62.895 61.300 0.110 0.000 1.397 17 I CB -1.260 36.812 38.000 0.122 0.000 1.072 17 I HN 0.397 nan 8.210 nan 0.000 0.417 18 K N 0.490 120.924 120.400 0.056 0.000 2.063 18 K HA -0.237 4.082 4.320 -0.002 0.000 0.208 18 K C 2.297 178.922 176.600 0.042 0.000 1.048 18 K CA 1.512 57.799 56.287 -0.001 0.000 0.928 18 K CB -0.260 32.168 32.500 -0.119 0.000 0.713 18 K HN 0.099 nan 8.250 nan 0.000 0.442 19 F N 1.837 121.762 119.950 -0.041 0.000 2.046 19 F HA -0.224 4.303 4.527 0.000 0.000 0.297 19 F C 2.532 178.323 175.800 -0.015 0.000 1.123 19 F CA 1.914 59.898 58.000 -0.027 0.000 1.199 19 F CB -0.365 38.621 39.000 -0.022 0.000 0.972 19 F HN -0.057 nan 8.300 nan 0.000 0.474 20 R N 0.456 121.030 120.500 0.124 0.000 2.117 20 R HA -0.213 4.126 4.340 -0.002 0.000 0.243 20 R C 2.179 178.429 176.300 -0.083 0.000 1.143 20 R CA 1.497 57.609 56.100 0.020 0.000 0.968 20 R CB -0.680 29.679 30.300 0.099 0.000 0.863 20 R HN 0.432 nan 8.270 nan 0.000 0.444 21 A N 0.914 123.699 122.820 -0.057 0.000 1.873 21 A HA -0.133 4.186 4.320 -0.002 0.000 0.215 21 A C 2.231 179.749 177.584 -0.110 0.000 1.186 21 A CA 1.247 53.248 52.037 -0.059 0.000 0.616 21 A CB -0.544 18.442 19.000 -0.024 0.000 0.823 21 A HN 0.386 nan 8.150 nan 0.000 0.442 22 R N -0.433 119.969 120.500 -0.163 0.000 2.096 22 R HA -0.092 4.247 4.340 -0.002 0.000 0.235 22 R C 2.311 178.463 176.300 -0.248 0.000 1.127 22 R CA 1.259 57.245 56.100 -0.189 0.000 0.968 22 R CB -0.356 29.824 30.300 -0.199 0.000 0.861 22 R HN 0.466 nan 8.270 nan 0.000 0.440 23 A N 0.947 123.539 122.820 -0.380 0.000 1.883 23 A HA 0.012 4.331 4.320 -0.002 0.000 0.217 23 A C 1.282 178.761 177.584 -0.175 0.000 1.186 23 A CA 1.491 53.318 52.037 -0.349 0.000 0.624 23 A CB -0.563 18.184 19.000 -0.421 0.000 0.822 23 A HN 0.496 nan 8.150 nan 0.000 0.444 24 A N -1.379 121.361 122.820 -0.133 0.000 2.259 24 A HA 0.519 4.838 4.320 -0.002 0.000 0.278 24 A C 1.038 178.577 177.584 -0.075 0.000 1.107 24 A CA 0.089 52.079 52.037 -0.078 0.000 0.828 24 A CB -0.004 18.964 19.000 -0.053 0.000 1.111 24 A HN 0.890 nan 8.150 nan 0.000 0.498 25 G N 0.027 108.796 108.800 -0.052 0.000 3.882 25 G HA2 0.444 4.403 3.960 -0.002 0.000 0.283 25 G HA3 0.444 4.403 3.960 -0.002 0.000 0.283 25 G C 0.327 175.205 174.900 -0.037 0.000 1.283 25 G CA -0.364 44.708 45.100 -0.046 0.000 1.402 25 G HN 0.607 nan 8.290 nan 0.000 0.618 26 R N -0.264 120.213 120.500 -0.039 0.000 2.923 26 R HA 0.642 4.981 4.340 -0.002 0.000 0.252 26 R C 0.079 176.364 176.300 -0.024 0.000 1.130 26 R CA -0.676 55.408 56.100 -0.026 0.000 1.043 26 R CB 1.142 31.430 30.300 -0.019 0.000 1.205 26 R HN 0.232 nan 8.270 nan 0.000 0.495 27 S N -0.803 114.889 115.700 -0.012 0.000 2.652 27 S HA 0.101 4.570 4.470 -0.002 0.000 0.270 27 S C 0.875 175.478 174.600 0.004 0.000 1.243 27 S CA -0.574 57.623 58.200 -0.005 0.000 0.999 27 S CB 1.455 64.656 63.200 0.002 0.000 0.973 27 S HN 0.546 nan 8.310 nan 0.000 0.544 28 T N 0.929 115.492 114.554 0.016 0.000 2.746 28 T HA -0.122 4.227 4.350 -0.002 0.000 0.267 28 T C 1.605 176.328 174.700 0.038 0.000 1.039 28 T CA 1.779 63.900 62.100 0.035 0.000 1.142 28 T CB -0.565 68.344 68.868 0.068 0.000 0.866 28 T HN 0.829 nan 8.240 nan 0.000 0.444 29 E N 0.954 121.174 120.200 0.033 0.000 2.077 29 E HA -0.119 4.230 4.350 -0.002 0.000 0.193 29 E C 2.418 179.028 176.600 0.017 0.000 0.989 29 E CA 1.009 57.425 56.400 0.026 0.000 0.800 29 E CB -0.248 29.464 29.700 0.020 0.000 0.746 29 E HN 0.485 nan 8.360 nan 0.000 0.452 30 A N 0.776 123.604 122.820 0.012 0.000 1.933 30 A HA -0.237 4.082 4.320 -0.002 0.000 0.218 30 A C 2.044 179.632 177.584 0.007 0.000 1.175 30 A CA 1.842 53.883 52.037 0.007 0.000 0.628 30 A CB -0.550 18.451 19.000 0.001 0.000 0.814 30 A HN 0.276 nan 8.150 nan 0.000 0.444 31 E N 0.201 120.407 120.200 0.010 0.000 2.106 31 E HA -0.127 4.222 4.350 -0.002 0.000 0.192 31 E C 1.784 178.395 176.600 0.018 0.000 0.984 31 E CA 1.117 57.524 56.400 0.012 0.000 0.806 31 E CB -0.224 29.484 29.700 0.013 0.000 0.750 31 E HN 0.538 nan 8.360 nan 0.000 0.458 32 I N 0.406 120.990 120.570 0.023 0.000 2.142 32 I HA -0.226 3.943 4.170 -0.002 0.000 0.240 32 I C 2.463 178.589 176.117 0.015 0.000 1.078 32 I CA 1.254 62.568 61.300 0.023 0.000 1.343 32 I CB -0.982 37.032 38.000 0.024 0.000 1.046 32 I HN 0.192 nan 8.210 nan 0.000 0.405 33 R N 0.279 120.787 120.500 0.012 0.000 2.113 33 R HA -0.239 4.100 4.340 -0.002 0.000 0.244 33 R C 2.253 178.558 176.300 0.008 0.000 1.142 33 R CA 1.637 57.742 56.100 0.008 0.000 0.953 33 R CB -0.502 29.802 30.300 0.007 0.000 0.860 33 R HN 0.228 nan 8.270 nan 0.000 0.438 34 L N 1.383 122.611 121.223 0.008 0.000 2.109 34 L HA -0.061 4.278 4.340 -0.002 0.000 0.207 34 L C 2.102 178.977 176.870 0.009 0.000 1.086 34 L CA 1.387 56.230 54.840 0.007 0.000 0.760 34 L CB -0.376 41.686 42.059 0.005 0.000 0.910 34 L HN 0.225 nan 8.230 nan 0.000 0.437 35 I N -4.029 116.548 120.570 0.012 0.000 2.614 35 I HA -0.159 4.010 4.170 -0.002 0.000 0.258 35 I C 2.040 178.164 176.117 0.012 0.000 1.189 35 I CA 0.949 62.257 61.300 0.014 0.000 1.462 35 I CB -0.420 37.591 38.000 0.019 0.000 1.092 35 I HN 0.233 nan 8.210 nan 0.000 0.442 36 L N 1.574 122.803 121.223 0.010 0.000 2.071 36 L HA -0.038 4.301 4.340 -0.002 0.000 0.201 36 L C 2.291 179.165 176.870 0.007 0.000 1.076 36 L CA 1.806 56.651 54.840 0.008 0.000 0.755 36 L CB -1.106 40.958 42.059 0.008 0.000 0.915 36 L HN 0.212 nan 8.230 nan 0.000 0.445 37 D N -0.456 119.947 120.400 0.006 0.000 2.172 37 D HA -0.237 4.402 4.640 -0.002 0.000 0.196 37 D C 1.749 178.052 176.300 0.005 0.000 0.999 37 D CA 1.503 55.506 54.000 0.005 0.000 0.856 37 D CB 0.046 40.848 40.800 0.004 0.000 0.934 37 D HN 0.470 nan 8.370 nan 0.000 0.453 38 N N 0.242 118.945 118.700 0.006 0.000 2.084 38 N HA -0.117 4.622 4.740 -0.002 0.000 0.190 38 N C 2.196 177.710 175.510 0.005 0.000 1.030 38 N CA 0.997 54.050 53.050 0.005 0.000 0.849 38 N CB -0.097 38.394 38.487 0.007 0.000 1.012 38 N HN 0.329 nan 8.380 nan 0.000 0.423 39 I N -1.594 118.979 120.570 0.006 0.000 2.439 39 I HA 0.021 4.190 4.170 -0.002 0.000 0.251 39 I C 2.195 178.315 176.117 0.005 0.000 1.139 39 I CA 0.818 62.121 61.300 0.006 0.000 1.438 39 I CB -0.349 37.654 38.000 0.006 0.000 1.085 39 I HN -0.041 nan 8.210 nan 0.000 0.427 40 A N 1.970 124.792 122.820 0.004 0.000 1.877 40 A HA -0.231 4.088 4.320 -0.002 0.000 0.216 40 A C 2.502 180.088 177.584 0.003 0.000 1.186 40 A CA 1.941 53.980 52.037 0.003 0.000 0.620 40 A CB -0.716 18.285 19.000 0.003 0.000 0.822 40 A HN 0.461 nan 8.150 nan 0.000 0.443 41 K N -0.266 120.136 120.400 0.003 0.000 2.280 41 K HA -0.085 4.234 4.320 -0.002 0.000 0.202 41 K C 2.029 178.630 176.600 0.003 0.000 1.047 41 K CA 1.077 57.365 56.287 0.003 0.000 0.942 41 K CB -0.256 32.246 32.500 0.003 0.000 0.739 41 K HN 0.427 nan 8.250 nan 0.000 0.457 42 A N 0.796 123.618 122.820 0.003 0.000 1.897 42 A HA -0.114 4.205 4.320 -0.002 0.000 0.215 42 A C 1.973 179.559 177.584 0.003 0.000 1.181 42 A CA 0.823 52.862 52.037 0.003 0.000 0.620 42 A CB -0.265 18.738 19.000 0.004 0.000 0.821 42 A HN 0.279 nan 8.150 nan 0.000 0.443 43 Q N -0.477 119.324 119.800 0.003 0.000 2.226 43 Q HA -0.144 4.195 4.340 -0.002 0.000 0.204 43 Q C 0.832 176.834 176.000 0.002 0.000 0.975 43 Q CA 0.901 56.706 55.803 0.002 0.000 0.866 43 Q CB -0.302 28.437 28.738 0.002 0.000 0.915 43 Q HN 0.719 nan 8.270 nan 0.000 0.440 44 Q N 1.098 120.899 119.800 0.002 0.000 2.580 44 Q HA -0.007 4.332 4.340 -0.002 0.000 0.232 44 Q C 0.475 176.476 176.000 0.002 0.000 1.326 44 Q CA 0.339 56.143 55.803 0.002 0.000 0.887 44 Q CB 0.043 28.782 28.738 0.002 0.000 1.617 44 Q HN 0.073 nan 8.270 nan 0.000 0.554 45 T N 0.466 115.021 114.554 0.002 0.000 2.857 45 T HA 0.024 4.373 4.350 -0.002 0.000 0.266 45 T C 0.331 175.031 174.700 0.001 0.000 1.048 45 T CA 1.070 63.171 62.100 0.001 0.000 1.139 45 T CB 0.169 69.038 68.868 0.001 0.000 0.874 45 T HN 0.466 nan 8.240 nan 0.000 0.455 46 V N -1.262 118.653 119.914 0.001 0.000 3.012 46 V HA 0.586 4.705 4.120 -0.002 0.000 0.307 46 V C -1.330 174.765 176.094 0.001 0.000 1.166 46 V CA -1.557 60.744 62.300 0.001 0.000 0.974 46 V CB 2.397 34.221 31.823 0.001 0.000 1.040 46 V HN -0.068 nan 8.190 nan 0.000 0.428 47 R N 2.164 122.664 120.500 0.001 0.000 2.278 47 R HA 0.384 4.724 4.340 -0.002 0.000 0.322 47 R C 0.581 176.881 176.300 0.001 0.000 1.058 47 R CA -0.656 55.444 56.100 0.001 0.000 0.991 47 R CB 1.444 31.744 30.300 0.001 0.000 1.140 47 R HN 0.811 nan 8.270 nan 0.000 0.518 48 L N 3.153 124.377 121.223 0.001 0.000 2.021 48 L HA -0.189 4.150 4.340 -0.002 0.000 0.215 48 L C 2.079 178.949 176.870 0.000 0.000 1.074 48 L CA 2.422 57.263 54.840 0.001 0.000 0.760 48 L CB -0.746 41.313 42.059 0.001 0.000 0.889 48 L HN 0.776 nan 8.230 nan 0.000 0.433 49 G N -1.760 107.040 108.800 0.000 0.000 2.639 49 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.216 49 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.216 49 G C 1.563 176.463 174.900 0.000 0.000 1.267 49 G CA 1.127 46.227 45.100 0.000 0.000 0.801 49 G HN 0.479 nan 8.290 nan 0.000 0.592 50 S N 0.121 115.821 115.700 0.000 0.000 2.402 50 S HA -0.137 4.332 4.470 -0.002 0.000 0.233 50 S C 2.266 176.866 174.600 0.000 0.000 1.030 50 S CA 1.325 59.525 58.200 0.000 0.000 1.003 50 S CB -0.239 62.961 63.200 0.000 0.000 0.813 50 S HN 0.266 nan 8.310 nan 0.000 0.477 51 M N 1.286 120.887 119.600 0.000 0.000 2.059 51 M HA -0.007 4.472 4.480 -0.002 0.000 0.259 51 M C 1.962 178.263 176.300 0.000 0.000 1.072 51 M CA 1.631 56.931 55.300 0.000 0.000 1.117 51 M CB -1.149 31.451 32.600 0.001 0.000 1.320 51 M HN 0.312 nan 8.290 nan 0.000 0.408 52 L N -0.342 120.881 121.223 0.000 0.000 2.083 52 L HA -0.178 4.161 4.340 -0.002 0.000 0.209 52 L C 2.604 179.474 176.870 0.000 0.000 1.083 52 L CA 1.061 55.901 54.840 0.000 0.000 0.752 52 L CB -1.000 41.060 42.059 0.000 0.000 0.899 52 L HN 0.315 nan 8.230 nan 0.000 0.433 53 A N -0.305 122.516 122.820 0.000 0.000 1.883 53 A HA -0.227 4.092 4.320 -0.002 0.000 0.217 53 A C 2.526 180.110 177.584 0.000 0.000 1.186 53 A CA 2.208 54.245 52.037 0.000 0.000 0.624 53 A CB -0.740 18.260 19.000 0.000 0.000 0.822 53 A HN 0.377 nan 8.150 nan 0.000 0.444 54 S N 0.147 115.847 115.700 0.000 0.000 2.359 54 S HA -0.190 4.279 4.470 -0.002 0.000 0.222 54 S C 1.826 176.426 174.600 0.000 0.000 1.038 54 S CA 1.631 59.831 58.200 0.000 0.000 1.051 54 S CB -0.530 62.670 63.200 0.000 0.000 0.944 54 S HN 0.487 nan 8.310 nan 0.000 0.433 55 I N 1.767 122.337 120.570 0.000 0.000 2.236 55 I HA -0.220 3.949 4.170 -0.002 0.000 0.249 55 I C 2.592 178.709 176.117 0.000 0.000 1.102 55 I CA 1.728 63.028 61.300 0.000 0.000 1.365 55 I CB -2.088 35.912 38.000 0.000 0.000 1.051 55 I HN 0.394 nan 8.210 nan 0.000 0.420 56 G N 1.309 110.109 108.800 0.000 0.000 2.414 56 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.215 56 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.215 56 G C 1.501 176.401 174.900 0.000 0.000 1.188 56 G CA 0.714 45.814 45.100 0.000 0.000 0.783 56 G HN 0.617 nan 8.290 nan 0.000 0.537 57 Q N 0.362 120.162 119.800 0.000 0.000 2.170 57 Q HA -0.106 4.233 4.340 -0.002 0.000 0.203 57 Q C 2.194 178.194 176.000 0.000 0.000 0.976 57 Q CA 1.638 57.441 55.803 0.000 0.000 0.858 57 Q CB -0.475 28.263 28.738 0.000 0.000 0.907 57 Q HN 0.671 nan 8.270 nan 0.000 0.433 58 E N 2.037 122.237 120.200 0.000 0.000 2.118 58 E HA -0.186 4.163 4.350 -0.002 0.000 0.195 58 E C 1.935 178.535 176.600 0.000 0.000 0.992 58 E CA 1.562 57.962 56.400 0.000 0.000 0.804 58 E CB -0.157 29.543 29.700 0.000 0.000 0.741 58 E HN 0.710 nan 8.360 nan 0.000 0.458 59 I N -4.042 116.528 120.570 0.000 0.000 3.928 59 I HA 0.463 4.632 4.170 -0.002 0.000 0.335 59 I C 1.180 177.297 176.117 0.000 0.000 1.325 59 I CA 0.330 61.630 61.300 0.000 0.000 1.107 59 I CB 0.461 38.461 38.000 0.000 0.000 1.014 59 I HN 0.200 nan 8.210 nan 0.000 0.400 60 G N 1.425 110.225 108.800 0.000 0.000 2.155 60 G HA2 -0.084 3.875 3.960 -0.002 0.000 0.257 60 G HA3 -0.084 3.875 3.960 -0.002 0.000 0.257 60 G C 0.715 175.615 174.900 0.000 0.000 0.983 60 G CA 0.182 45.282 45.100 0.000 0.000 0.676 60 G HN 1.642 nan 8.290 nan 0.000 0.528 61 G N -2.518 106.282 108.800 0.000 0.000 2.767 61 G HA2 0.392 4.351 3.960 -0.002 0.000 0.686 61 G HA3 0.392 4.351 3.960 -0.002 0.000 0.686 61 G C 0.097 174.997 174.900 0.000 0.000 1.213 61 G CA 0.192 45.292 45.100 0.000 0.000 0.803 61 G HN 2.070 nan 8.290 nan 0.000 0.603 62 V N -1.715 118.199 119.914 0.000 0.000 3.158 62 V HA 1.003 5.122 4.120 -0.002 0.000 0.315 62 V C -0.153 175.941 176.094 0.000 0.000 1.148 62 V CA -1.039 61.261 62.300 0.000 0.000 1.042 62 V CB 2.330 34.153 31.823 0.000 0.000 1.101 62 V HN 0.856 nan 8.190 nan 0.000 0.448 63 E N 1.845 122.045 120.200 0.000 0.000 2.761 63 E HA 0.425 4.774 4.350 -0.002 0.000 0.266 63 E C -1.041 175.559 176.600 0.000 0.000 1.097 63 E CA -0.221 56.179 56.400 0.000 0.000 0.773 63 E CB 1.647 31.347 29.700 0.000 0.000 1.453 63 E HN 0.687 nan 8.360 nan 0.000 0.388 64 L N 0.983 122.206 121.223 0.000 0.000 2.467 64 L HA 0.152 4.491 4.340 -0.002 0.000 0.270 64 L C 1.193 178.063 176.870 0.000 0.000 1.205 64 L CA 0.154 54.994 54.840 0.000 0.000 0.828 64 L CB 0.268 42.327 42.059 0.000 0.000 1.101 64 L HN 0.415 nan 8.230 nan 0.000 0.479 65 E N 1.288 121.488 120.200 0.000 0.000 2.409 65 E HA -0.099 4.251 4.350 -0.002 0.000 0.257 65 E C 0.324 176.924 176.600 0.000 0.000 1.150 65 E CA -0.376 56.024 56.400 0.000 0.000 0.942 65 E CB 0.841 30.541 29.700 0.000 0.000 0.979 65 E HN 0.654 nan 8.360 nan 0.000 0.447 66 D N 1.360 121.760 120.400 0.000 0.000 2.077 66 D HA -0.139 4.500 4.640 -0.002 0.000 0.197 66 D C -0.006 176.294 176.300 0.000 0.000 0.983 66 D CA 1.513 55.513 54.000 0.000 0.000 0.841 66 D CB 0.127 40.927 40.800 0.000 0.000 0.992 66 D HN 0.309 nan 8.370 nan 0.000 0.450 67 V N 0.632 120.546 119.914 0.000 0.000 5.406 67 V HA -0.257 3.862 4.120 -0.002 0.000 0.323 67 V C -0.083 176.011 176.094 0.000 0.000 0.668 67 V CA 0.989 63.289 62.300 0.000 0.000 1.227 67 V CB -1.455 30.368 31.823 0.000 0.000 1.455 67 V HN 0.568 nan 8.190 nan 0.000 0.456 68 R N 1.901 122.401 120.500 0.000 0.000 4.706 68 R HA 0.430 4.769 4.340 -0.002 0.000 0.289 68 R C 1.048 177.348 176.300 0.000 0.000 0.971 68 R CA 0.306 56.406 56.100 0.000 0.000 1.370 68 R CB 0.317 30.617 30.300 0.000 0.000 1.266 68 R HN 0.742 nan 8.270 nan 0.000 0.563 69 G N 1.787 110.587 108.800 0.000 0.000 2.480 69 G HA2 0.192 4.151 3.960 -0.002 0.000 0.216 69 G HA3 0.192 4.151 3.960 -0.002 0.000 0.216 69 G C 0.536 175.436 174.900 0.000 0.000 1.200 69 G CA 1.478 46.578 45.100 0.000 0.000 0.782 69 G HN 0.839 nan 8.290 nan 0.000 0.554 70 R N 0.000 120.500 120.500 0.000 0.000 2.786 70 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 70 R CA 0.000 nan 56.100 nan 0.000 0.921 70 R CB 0.000 nan 30.300 nan 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535