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 1upg_1_B DATA FIRST_RESID 2 DATA SEQUENCE ELEDANVTKK VELRPLIGLT RGLPPTDLET ITIDAIRTHR RLVEKADELF DATA SEQUENCE QALPETYKTG QACGGPQHIR YIEASIEXHA QXSALNTLYS ILGFIPKVV 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.649 176.600 0.081 0.000 1.382 2 E CA 0.000 56.422 56.400 0.037 0.000 0.976 2 E CB 0.000 29.724 29.700 0.041 0.000 0.812 3 L N 1.955 123.183 121.223 0.009 0.000 2.309 3 L HA 0.552 4.892 4.340 -0.000 0.000 0.282 3 L C 0.690 177.593 176.870 0.056 0.000 1.036 3 L CA -0.182 54.685 54.840 0.044 0.000 0.806 3 L CB 1.467 43.430 42.059 -0.160 0.000 1.220 3 L HN 0.735 nan 8.230 nan 0.000 0.429 4 E N 1.946 122.200 120.200 0.090 0.000 2.079 4 E HA 0.046 4.395 4.350 -0.000 0.000 0.191 4 E C -0.647 175.958 176.600 0.009 0.000 0.961 4 E CA 0.570 56.989 56.400 0.031 0.000 0.823 4 E CB 0.445 30.150 29.700 0.010 0.000 0.789 4 E HN 0.664 nan 8.360 nan 0.000 0.459 5 D N -0.438 119.968 120.400 0.010 0.000 2.936 5 D HA 0.477 5.117 4.640 -0.000 0.000 0.238 5 D C -1.363 174.954 176.300 0.028 0.000 1.248 5 D CA -0.468 53.528 54.000 -0.007 0.000 0.903 5 D CB 1.639 42.409 40.800 -0.051 0.000 1.544 5 D HN 0.187 nan 8.370 nan 0.000 0.543 6 A N 3.011 125.842 122.820 0.019 0.000 2.264 6 A HA 0.559 4.879 4.320 -0.000 0.000 0.304 6 A C 0.290 177.892 177.584 0.030 0.000 1.100 6 A CA -0.431 51.627 52.037 0.036 0.000 0.839 6 A CB 0.280 19.276 19.000 -0.007 0.000 1.121 6 A HN 0.715 nan 8.150 nan 0.000 0.496 7 N N -0.724 118.003 118.700 0.046 0.000 2.669 7 N HA -0.131 4.608 4.740 -0.000 0.000 0.266 7 N C -0.207 175.315 175.510 0.020 0.000 1.024 7 N CA 0.876 53.946 53.050 0.032 0.000 0.766 7 N CB -1.437 37.060 38.487 0.016 0.000 0.898 7 N HN 0.460 nan 8.380 nan 0.000 0.548 8 V N 0.499 120.425 119.914 0.021 0.000 3.051 8 V HA 0.163 4.283 4.120 -0.000 0.000 0.306 8 V C 1.489 177.591 176.094 0.013 0.000 1.083 8 V CA -0.081 62.219 62.300 0.000 0.000 1.104 8 V CB 1.278 33.089 31.823 -0.020 0.000 1.027 8 V HN 0.564 nan 8.190 nan 0.000 0.483 9 T N 1.026 115.586 114.554 0.011 0.000 2.992 9 T HA 0.272 4.622 4.350 -0.000 0.000 0.299 9 T C -0.057 174.659 174.700 0.026 0.000 1.027 9 T CA -0.762 61.348 62.100 0.017 0.000 1.001 9 T CB -0.513 68.363 68.868 0.013 0.000 1.005 9 T HN 0.580 nan 8.240 nan 0.000 0.599 10 K N 2.699 123.116 120.400 0.028 0.000 2.402 10 K HA 0.074 4.394 4.320 -0.000 0.000 0.279 10 K C 0.108 176.723 176.600 0.025 0.000 1.082 10 K CA -0.158 56.149 56.287 0.033 0.000 1.080 10 K CB 0.304 32.821 32.500 0.028 0.000 0.899 10 K HN 0.343 nan 8.250 nan 0.000 0.469 11 K N 3.545 123.962 120.400 0.027 0.000 2.404 11 K HA 0.133 4.453 4.320 -0.000 0.000 0.257 11 K C -1.033 175.568 176.600 0.003 0.000 1.026 11 K CA -0.643 55.652 56.287 0.013 0.000 0.951 11 K CB 0.934 33.442 32.500 0.013 0.000 1.203 11 K HN 0.214 nan 8.250 nan 0.000 0.446 12 V N 5.666 125.579 119.914 -0.001 0.000 2.397 12 V HA 0.099 4.219 4.120 -0.000 0.000 0.262 12 V C 0.916 177.001 176.094 -0.015 0.000 1.047 12 V CA 0.225 62.518 62.300 -0.010 0.000 1.003 12 V CB 0.630 32.449 31.823 -0.008 0.000 1.037 12 V HN 0.812 nan 8.190 nan 0.000 0.480 13 E N 3.756 123.942 120.200 -0.024 0.000 2.340 13 E HA 0.269 4.618 4.350 -0.000 0.000 0.198 13 E C 0.187 176.771 176.600 -0.027 0.000 0.961 13 E CA 0.183 56.569 56.400 -0.025 0.000 0.905 13 E CB 0.595 30.278 29.700 -0.029 0.000 0.884 13 E HN 0.525 nan 8.360 nan 0.000 0.491 14 L N 1.776 122.980 121.223 -0.033 0.000 2.433 14 L HA 0.326 4.666 4.340 -0.000 0.000 0.256 14 L C 1.106 177.959 176.870 -0.028 0.000 1.063 14 L CA -0.286 54.535 54.840 -0.032 0.000 0.922 14 L CB 0.953 42.988 42.059 -0.040 0.000 1.238 14 L HN 0.013 nan 8.230 nan 0.000 0.466 15 R N 2.558 123.045 120.500 -0.021 0.000 2.113 15 R HA -0.172 4.168 4.340 -0.000 0.000 0.244 15 R C -0.805 175.485 176.300 -0.018 0.000 1.142 15 R CA 1.939 58.029 56.100 -0.017 0.000 0.953 15 R CB -0.590 29.702 30.300 -0.013 0.000 0.860 15 R HN 0.386 nan 8.270 nan 0.000 0.438 16 P HA -0.126 nan 4.420 nan 0.000 0.221 16 P C 0.900 178.188 177.300 -0.020 0.000 1.145 16 P CA 0.865 63.955 63.100 -0.017 0.000 0.795 16 P CB 0.002 31.692 31.700 -0.017 0.000 0.775 17 L N -1.355 119.852 121.223 -0.026 0.000 2.201 17 L HA -0.131 4.208 4.340 -0.000 0.000 0.212 17 L C 2.141 178.997 176.870 -0.024 0.000 1.105 17 L CA 1.442 56.264 54.840 -0.030 0.000 0.775 17 L CB -1.074 40.960 42.059 -0.042 0.000 0.913 17 L HN -0.036 nan 8.230 nan 0.000 0.440 18 I N -0.578 119.980 120.570 -0.020 0.000 2.163 18 I HA -0.157 4.013 4.170 -0.000 0.000 0.240 18 I C 2.557 178.667 176.117 -0.011 0.000 1.081 18 I CA 1.629 62.920 61.300 -0.014 0.000 1.353 18 I CB -2.023 35.971 38.000 -0.010 0.000 1.054 18 I HN 0.275 nan 8.210 nan 0.000 0.407 19 G N 0.871 109.665 108.800 -0.010 0.000 2.422 19 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.218 19 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.218 19 G C 1.885 176.780 174.900 -0.009 0.000 1.146 19 G CA 0.335 45.430 45.100 -0.008 0.000 0.769 19 G HN 0.311 nan 8.290 nan 0.000 0.547 20 L N 0.982 122.197 121.223 -0.012 0.000 2.079 20 L HA -0.081 4.259 4.340 -0.000 0.000 0.210 20 L C 3.011 179.874 176.870 -0.012 0.000 1.081 20 L CA 1.772 56.604 54.840 -0.013 0.000 0.752 20 L CB -0.389 41.660 42.059 -0.017 0.000 0.896 20 L HN 0.453 nan 8.230 nan 0.000 0.433 21 T N -3.985 110.561 114.554 -0.012 0.000 3.069 21 T HA 0.060 4.410 4.350 -0.000 0.000 0.252 21 T C 0.892 175.589 174.700 -0.005 0.000 1.053 21 T CA -0.490 61.604 62.100 -0.010 0.000 0.964 21 T CB -0.043 68.816 68.868 -0.015 0.000 1.005 21 T HN -0.006 nan 8.240 nan 0.000 0.532 22 R N 1.346 121.844 120.500 -0.004 0.000 2.538 22 R HA 0.418 4.757 4.340 -0.000 0.000 0.282 22 R C 1.532 177.833 176.300 0.002 0.000 1.009 22 R CA 1.502 57.602 56.100 -0.000 0.000 1.063 22 R CB -0.587 29.713 30.300 -0.001 0.000 0.945 22 R HN 0.420 nan 8.270 nan 0.000 0.414 23 G N 3.217 112.020 108.800 0.005 0.000 2.199 23 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.254 23 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.254 23 G C 0.106 175.010 174.900 0.007 0.000 0.982 23 G CA 0.126 45.229 45.100 0.006 0.000 0.632 23 G HN 0.516 nan 8.290 nan 0.000 0.529 24 L N 1.650 122.877 121.223 0.006 0.000 2.483 24 L HA 0.279 4.619 4.340 -0.000 0.000 0.276 24 L C -1.306 175.571 176.870 0.012 0.000 1.213 24 L CA -1.486 53.358 54.840 0.007 0.000 0.843 24 L CB 0.238 42.300 42.059 0.005 0.000 1.107 24 L HN -0.022 nan 8.230 nan 0.000 0.487 25 P HA 0.017 nan 4.420 nan 0.000 0.265 25 P C -1.953 175.361 177.300 0.024 0.000 1.193 25 P CA -0.954 62.157 63.100 0.017 0.000 0.765 25 P CB 0.062 31.771 31.700 0.015 0.000 0.823 26 P HA -0.226 nan 4.420 nan 0.000 0.216 26 P C 1.495 178.823 177.300 0.047 0.000 1.150 26 P CA 1.715 64.843 63.100 0.046 0.000 0.843 26 P CB -0.288 31.446 31.700 0.056 0.000 0.787 27 T N -1.167 113.410 114.554 0.039 0.000 2.833 27 T HA -0.134 4.216 4.350 -0.000 0.000 0.269 27 T C 1.403 176.121 174.700 0.030 0.000 1.054 27 T CA 1.684 63.807 62.100 0.038 0.000 1.135 27 T CB -0.718 68.168 68.868 0.030 0.000 0.869 27 T HN -0.054 nan 8.240 nan 0.000 0.466 28 D N 0.611 121.025 120.400 0.022 0.000 2.149 28 D HA 0.002 4.642 4.640 -0.000 0.000 0.201 28 D C 1.954 178.260 176.300 0.010 0.000 0.972 28 D CA 0.569 54.577 54.000 0.014 0.000 0.835 28 D CB -0.438 40.368 40.800 0.010 0.000 0.966 28 D HN 0.351 nan 8.370 nan 0.000 0.476 29 L N 1.248 122.479 121.223 0.013 0.000 2.141 29 L HA -0.075 4.265 4.340 -0.000 0.000 0.209 29 L C 1.768 178.638 176.870 -0.000 0.000 1.094 29 L CA 1.659 56.501 54.840 0.002 0.000 0.763 29 L CB -0.350 41.712 42.059 0.005 0.000 0.908 29 L HN -0.058 nan 8.230 nan 0.000 0.437 30 E N -1.036 119.178 120.200 0.023 0.000 2.072 30 E HA -0.180 4.169 4.350 -0.000 0.000 0.191 30 E C 1.932 178.546 176.600 0.023 0.000 0.985 30 E CA 1.694 58.113 56.400 0.032 0.000 0.801 30 E CB -0.220 29.526 29.700 0.077 0.000 0.750 30 E HN 0.518 nan 8.360 nan 0.000 0.452 31 T N 1.586 116.153 114.554 0.021 0.000 2.720 31 T HA -0.170 4.179 4.350 -0.000 0.000 0.268 31 T C 1.967 176.670 174.700 0.004 0.000 1.037 31 T CA 1.029 63.139 62.100 0.015 0.000 1.144 31 T CB -0.227 68.649 68.868 0.013 0.000 0.864 31 T HN 0.118 nan 8.240 nan 0.000 0.444 32 I N 1.077 121.645 120.570 -0.004 0.000 2.163 32 I HA -0.203 3.967 4.170 -0.000 0.000 0.243 32 I C 2.710 178.810 176.117 -0.028 0.000 1.085 32 I CA 1.277 62.566 61.300 -0.018 0.000 1.347 32 I CB -0.668 37.317 38.000 -0.025 0.000 1.044 32 I HN 0.267 nan 8.210 nan 0.000 0.408 33 T N 1.001 115.536 114.554 -0.032 0.000 2.777 33 T HA -0.085 4.264 4.350 -0.000 0.000 0.266 33 T C 1.929 176.624 174.700 -0.009 0.000 1.040 33 T CA 1.214 63.287 62.100 -0.044 0.000 1.141 33 T CB -0.255 68.585 68.868 -0.046 0.000 0.868 33 T HN 0.225 nan 8.240 nan 0.000 0.444 34 I N 1.398 121.976 120.570 0.013 0.000 2.163 34 I HA -0.195 3.975 4.170 -0.000 0.000 0.243 34 I C 2.244 178.374 176.117 0.022 0.000 1.085 34 I CA 1.284 62.602 61.300 0.030 0.000 1.347 34 I CB -0.328 37.692 38.000 0.033 0.000 1.044 34 I HN 0.117 nan 8.210 nan 0.000 0.408 35 D N 0.800 121.206 120.400 0.009 0.000 2.178 35 D HA -0.109 4.531 4.640 -0.000 0.000 0.202 35 D C 2.184 178.485 176.300 0.002 0.000 0.974 35 D CA 1.332 55.335 54.000 0.006 0.000 0.841 35 D CB -0.092 40.709 40.800 0.000 0.000 0.953 35 D HN 0.356 nan 8.370 nan 0.000 0.478 36 A N 0.306 123.117 122.820 -0.015 0.000 1.929 36 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 36 A C 2.295 179.880 177.584 0.002 0.000 1.176 36 A CA 0.556 52.574 52.037 -0.032 0.000 0.628 36 A CB -0.507 18.439 19.000 -0.090 0.000 0.816 36 A HN 0.166 nan 8.150 nan 0.000 0.444 37 I N -0.642 119.941 120.570 0.020 0.000 2.179 37 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 37 I C 2.666 178.842 176.117 0.098 0.000 1.088 37 I CA 1.087 62.438 61.300 0.085 0.000 1.357 37 I CB -0.256 37.809 38.000 0.110 0.000 1.051 37 I HN 0.228 nan 8.210 nan 0.000 0.409 38 R N 0.167 120.700 120.500 0.056 0.000 2.096 38 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 38 R C 2.260 178.576 176.300 0.028 0.000 1.127 38 R CA 1.642 57.764 56.100 0.037 0.000 0.968 38 R CB -1.219 29.096 30.300 0.024 0.000 0.861 38 R HN 0.354 nan 8.270 nan 0.000 0.440 39 T N 0.384 114.957 114.554 0.032 0.000 2.684 39 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 39 T C 1.704 176.422 174.700 0.031 0.000 1.036 39 T CA 2.007 64.122 62.100 0.023 0.000 1.148 39 T CB -0.434 68.444 68.868 0.016 0.000 0.863 39 T HN 0.448 nan 8.240 nan 0.000 0.436 40 H N 1.543 120.593 119.070 -0.033 0.000 2.319 40 H HA 0.026 4.582 4.556 -0.000 0.000 0.299 40 H C 2.360 177.672 175.328 -0.026 0.000 1.092 40 H CA 1.666 57.691 56.048 -0.038 0.000 1.302 40 H CB -0.163 29.576 29.762 -0.037 0.000 1.373 40 H HN 0.210 nan 8.280 nan 0.000 0.497 41 R N -0.507 119.894 120.500 -0.166 0.000 2.127 41 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 41 R C 2.468 178.666 176.300 -0.169 0.000 1.134 41 R CA 1.451 57.417 56.100 -0.224 0.000 0.975 41 R CB -0.117 30.141 30.300 -0.069 0.000 0.865 41 R HN 0.232 nan 8.270 nan 0.000 0.447 42 R N 1.090 121.527 120.500 -0.104 0.000 2.073 42 R HA -0.007 4.332 4.340 -0.000 0.000 0.229 42 R C 2.007 178.264 176.300 -0.073 0.000 1.120 42 R CA 1.221 57.283 56.100 -0.064 0.000 0.967 42 R CB -0.410 29.871 30.300 -0.032 0.000 0.862 42 R HN 0.148 nan 8.270 nan 0.000 0.436 43 L N -0.291 120.880 121.223 -0.087 0.000 2.093 43 L HA -0.126 4.213 4.340 -0.000 0.000 0.208 43 L C 2.253 179.056 176.870 -0.111 0.000 1.085 43 L CA 0.927 55.720 54.840 -0.078 0.000 0.755 43 L CB -0.466 41.561 42.059 -0.053 0.000 0.904 43 L HN 0.054 nan 8.230 nan 0.000 0.435 44 V N 0.070 119.862 119.914 -0.204 0.000 2.295 44 V HA -0.323 3.797 4.120 -0.000 0.000 0.246 44 V C 2.506 178.546 176.094 -0.090 0.000 1.049 44 V CA 2.107 64.294 62.300 -0.188 0.000 1.024 44 V CB -0.492 31.146 31.823 -0.308 0.000 0.648 44 V HN 0.514 nan 8.190 nan 0.000 0.447 45 E N 0.343 120.493 120.200 -0.083 0.000 2.070 45 E HA -0.322 4.027 4.350 -0.000 0.000 0.197 45 E C 2.335 178.934 176.600 -0.001 0.000 1.004 45 E CA 2.015 58.394 56.400 -0.034 0.000 0.805 45 E CB -0.153 29.526 29.700 -0.035 0.000 0.744 45 E HN 0.587 nan 8.360 nan 0.000 0.451 46 K N -0.021 120.376 120.400 -0.005 0.000 2.026 46 K HA -0.139 4.180 4.320 -0.000 0.000 0.208 46 K C 2.085 178.726 176.600 0.068 0.000 1.048 46 K CA 1.249 57.550 56.287 0.024 0.000 0.929 46 K CB -0.230 32.275 32.500 0.008 0.000 0.713 46 K HN 0.155 nan 8.250 nan 0.000 0.439 47 A N 1.439 124.297 122.820 0.064 0.000 1.933 47 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 47 A C 1.656 179.400 177.584 0.266 0.000 1.175 47 A CA 1.989 54.119 52.037 0.155 0.000 0.628 47 A CB -0.553 18.473 19.000 0.043 0.000 0.814 47 A HN 0.422 nan 8.150 nan 0.000 0.444 48 D N -0.205 120.280 120.400 0.142 0.000 2.117 48 D HA -0.101 4.538 4.640 -0.000 0.000 0.198 48 D C 1.959 178.356 176.300 0.162 0.000 0.982 48 D CA 1.142 55.226 54.000 0.139 0.000 0.828 48 D CB -0.243 40.591 40.800 0.057 0.000 0.967 48 D HN 0.404 nan 8.370 nan 0.000 0.464 49 E N 0.401 120.667 120.200 0.109 0.000 2.077 49 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 49 E C 2.465 179.116 176.600 0.085 0.000 0.989 49 E CA 0.330 56.778 56.400 0.080 0.000 0.800 49 E CB -0.274 29.455 29.700 0.049 0.000 0.746 49 E HN 0.366 nan 8.360 nan 0.000 0.452 50 L N -0.188 121.118 121.223 0.138 0.000 2.093 50 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 50 L C 2.439 179.343 176.870 0.057 0.000 1.085 50 L CA 0.685 55.606 54.840 0.135 0.000 0.755 50 L CB -0.388 41.820 42.059 0.249 0.000 0.904 50 L HN 0.037 nan 8.230 nan 0.000 0.435 51 F N 0.862 120.763 119.950 -0.081 0.000 2.102 51 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 51 F C 2.697 178.376 175.800 -0.202 0.000 1.105 51 F CA 1.576 59.359 58.000 -0.361 0.000 1.239 51 F CB -0.103 38.711 39.000 -0.310 0.000 0.991 51 F HN 0.043 nan 8.300 nan 0.000 0.474 52 Q N 0.132 119.924 119.800 -0.012 0.000 2.291 52 Q HA -0.026 4.314 4.340 -0.000 0.000 0.205 52 Q C 2.236 178.151 176.000 -0.141 0.000 0.970 52 Q CA 1.180 56.946 55.803 -0.062 0.000 0.876 52 Q CB -0.801 27.960 28.738 0.039 0.000 0.935 52 Q HN 0.532 nan 8.270 nan 0.000 0.455 53 A N -0.070 122.673 122.820 -0.129 0.000 2.169 53 A HA 0.111 4.431 4.320 -0.000 0.000 0.212 53 A C 1.035 178.502 177.584 -0.194 0.000 1.153 53 A CA -0.079 51.884 52.037 -0.124 0.000 0.756 53 A CB -0.138 18.818 19.000 -0.074 0.000 0.813 53 A HN 0.221 nan 8.150 nan 0.000 0.471 54 L N 0.565 121.603 121.223 -0.308 0.000 2.467 54 L HA 0.178 4.518 4.340 -0.000 0.000 0.270 54 L C -2.213 174.492 176.870 -0.276 0.000 1.205 54 L CA -1.827 52.795 54.840 -0.363 0.000 0.828 54 L CB 0.160 41.910 42.059 -0.515 0.000 1.101 54 L HN 0.041 nan 8.230 nan 0.000 0.479 55 P HA -0.009 nan 4.420 nan 0.000 0.268 55 P C 0.155 177.417 177.300 -0.064 0.000 1.205 55 P CA -0.153 62.889 63.100 -0.097 0.000 0.771 55 P CB 0.479 32.168 31.700 -0.019 0.000 0.858 56 E N 1.313 121.474 120.200 -0.065 0.000 2.171 56 E HA -0.169 4.181 4.350 -0.000 0.000 0.197 56 E C 1.695 178.267 176.600 -0.047 0.000 0.997 56 E CA 1.973 58.330 56.400 -0.071 0.000 0.810 56 E CB -1.074 28.596 29.700 -0.050 0.000 0.738 56 E HN 0.616 nan 8.360 nan 0.000 0.467 57 T N -1.568 112.980 114.554 -0.009 0.000 2.803 57 T HA -0.189 4.161 4.350 -0.000 0.000 0.269 57 T C 1.873 176.501 174.700 -0.120 0.000 1.052 57 T CA 1.073 63.143 62.100 -0.049 0.000 1.136 57 T CB -0.459 68.378 68.868 -0.051 0.000 0.864 57 T HN 0.112 nan 8.240 nan 0.000 0.467 58 Y N 1.838 122.018 120.300 -0.200 0.000 2.243 58 Y HA 0.226 4.776 4.550 -0.001 0.000 0.293 58 Y C 2.656 178.397 175.900 -0.265 0.000 1.124 58 Y CA 0.565 58.499 58.100 -0.278 0.000 1.159 58 Y CB -0.120 38.111 38.460 -0.382 0.000 1.008 58 Y HN 0.163 nan 8.280 nan 0.000 0.527 59 K N -0.529 119.770 120.400 -0.168 0.000 2.097 59 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 59 K C 1.980 178.577 176.600 -0.006 0.000 1.049 59 K CA 1.926 58.073 56.287 -0.234 0.000 0.933 59 K CB -0.501 31.779 32.500 -0.367 0.000 0.717 59 K HN 0.409 nan 8.250 nan 0.000 0.442 60 T N -2.820 111.716 114.554 -0.030 0.000 3.023 60 T HA 0.090 4.440 4.350 -0.000 0.000 0.266 60 T C 1.513 176.209 174.700 -0.006 0.000 1.093 60 T CA 0.830 62.929 62.100 -0.002 0.000 1.129 60 T CB 0.177 69.034 68.868 -0.020 0.000 0.899 60 T HN 0.388 nan 8.240 nan 0.000 0.491 61 G N 0.946 109.719 108.800 -0.045 0.000 2.176 61 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.232 61 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.232 61 G C 0.659 175.495 174.900 -0.107 0.000 0.986 61 G CA 0.488 45.554 45.100 -0.056 0.000 0.643 61 G HN 0.612 nan 8.290 nan 0.000 0.522 62 Q N 0.162 119.887 119.800 -0.124 0.000 2.364 62 Q HA 0.420 4.760 4.340 -0.000 0.000 0.207 62 Q C 1.085 176.958 176.000 -0.212 0.000 0.970 62 Q CA 1.603 57.329 55.803 -0.129 0.000 0.888 62 Q CB -0.097 28.583 28.738 -0.097 0.000 0.951 62 Q HN 1.335 nan 8.270 nan 0.000 0.469 63 A N -0.618 121.972 122.820 -0.383 0.000 2.539 63 A HA 0.652 4.972 4.320 -0.000 0.000 0.296 63 A C -0.991 176.059 177.584 -0.891 0.000 1.073 63 A CA -0.374 51.285 52.037 -0.629 0.000 0.700 63 A CB 1.302 19.816 19.000 -0.810 0.000 1.296 63 A HN 0.439 nan 8.150 nan 0.000 0.405 64 C N -1.130 117.791 119.300 -0.633 0.000 3.332 64 C HA 1.022 5.482 4.460 -0.000 0.000 0.329 64 C C 0.502 175.577 174.990 0.140 0.000 1.434 64 C CA -0.211 58.667 59.018 -0.234 0.000 1.314 64 C CB 0.882 28.673 27.740 0.085 0.000 1.664 64 C HN 3.037 nan 8.230 nan 0.000 0.457 65 G N -0.376 108.774 108.800 0.583 0.000 2.730 65 G HA2 0.601 4.561 3.960 -0.000 0.000 0.686 65 G HA3 0.601 4.561 3.960 -0.000 0.000 0.686 65 G C 0.340 175.481 174.900 0.400 0.000 1.343 65 G CA 0.517 45.849 45.100 0.388 0.000 0.826 65 G HN 3.466 nan 8.290 nan 0.000 0.582 66 G N -0.225 108.714 108.800 0.232 0.000 2.663 66 G HA2 0.313 4.273 3.960 -0.000 0.000 0.686 66 G HA3 0.313 4.273 3.960 -0.000 0.000 0.686 66 G C -1.164 173.811 174.900 0.126 0.000 1.288 66 G CA 0.438 45.633 45.100 0.158 0.000 0.836 66 G HN 1.084 nan 8.290 nan 0.000 0.584 67 P HA -0.071 nan 4.420 nan 0.000 0.215 67 P C 1.867 179.193 177.300 0.043 0.000 1.157 67 P CA 1.823 64.951 63.100 0.046 0.000 0.863 67 P CB 0.014 31.729 31.700 0.024 0.000 0.787 68 Q N -1.214 118.590 119.800 0.006 0.000 2.077 68 Q HA -0.304 4.035 4.340 -0.000 0.000 0.206 68 Q C 2.296 178.335 176.000 0.065 0.000 0.989 68 Q CA 1.719 57.509 55.803 -0.022 0.000 0.853 68 Q CB -0.538 28.114 28.738 -0.144 0.000 0.907 68 Q HN 0.232 nan 8.270 nan 0.000 0.418 69 H N 0.234 119.271 119.070 -0.055 0.000 2.353 69 H HA -0.086 4.470 4.556 -0.000 0.000 0.300 69 H C 1.836 177.264 175.328 0.167 0.000 1.090 69 H CA 1.889 58.000 56.048 0.106 0.000 1.327 69 H CB -0.317 29.597 29.762 0.253 0.000 1.383 69 H HN 0.325 nan 8.280 nan 0.000 0.508 70 I N -0.012 120.634 120.570 0.126 0.000 2.208 70 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 70 I C 2.669 178.805 176.117 0.032 0.000 1.097 70 I CA 1.310 62.618 61.300 0.013 0.000 1.363 70 I CB -0.257 37.752 38.000 0.015 0.000 1.051 70 I HN 0.217 nan 8.210 nan 0.000 0.413 71 R N -0.269 120.273 120.500 0.071 0.000 2.091 71 R HA -0.247 4.093 4.340 -0.000 0.000 0.238 71 R C 2.419 178.778 176.300 0.099 0.000 1.136 71 R CA 2.000 58.138 56.100 0.064 0.000 0.959 71 R CB -0.650 29.686 30.300 0.060 0.000 0.856 71 R HN 0.385 nan 8.270 nan 0.000 0.437 72 Y N 1.581 121.924 120.300 0.072 0.000 2.181 72 Y HA -0.191 4.359 4.550 -0.000 0.000 0.288 72 Y C 1.967 177.929 175.900 0.104 0.000 1.146 72 Y CA 1.217 59.384 58.100 0.112 0.000 1.164 72 Y CB -0.186 38.389 38.460 0.192 0.000 0.982 72 Y HN -0.105 nan 8.280 nan 0.000 0.515 73 I N 0.933 121.337 120.570 -0.276 0.000 2.163 73 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 73 I C 2.261 178.236 176.117 -0.236 0.000 1.085 73 I CA 1.853 62.940 61.300 -0.355 0.000 1.347 73 I CB -1.343 36.540 38.000 -0.196 0.000 1.044 73 I HN 0.399 nan 8.210 nan 0.000 0.408 74 E N 0.995 121.118 120.200 -0.129 0.000 2.085 74 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 74 E C 2.330 178.879 176.600 -0.086 0.000 0.994 74 E CA 1.431 57.783 56.400 -0.081 0.000 0.801 74 E CB -0.170 29.505 29.700 -0.042 0.000 0.743 74 E HN 0.509 nan 8.360 nan 0.000 0.453 75 A N 0.952 123.716 122.820 -0.094 0.000 1.933 75 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 75 A C 2.341 179.851 177.584 -0.124 0.000 1.175 75 A CA 1.682 53.673 52.037 -0.077 0.000 0.628 75 A CB -0.421 18.567 19.000 -0.021 0.000 0.814 75 A HN 0.112 nan 8.150 nan 0.000 0.444 76 S N -0.316 115.248 115.700 -0.227 0.000 2.368 76 S HA -0.074 4.396 4.470 -0.000 0.000 0.224 76 S C 1.797 176.358 174.600 -0.065 0.000 1.029 76 S CA 1.306 59.376 58.200 -0.216 0.000 0.988 76 S CB -0.457 62.533 63.200 -0.350 0.000 0.838 76 S HN 0.548 nan 8.310 nan 0.000 0.462 77 I N 1.290 121.838 120.570 -0.037 0.000 2.163 77 I HA -0.154 4.016 4.170 -0.000 0.000 0.243 77 I C 1.707 177.834 176.117 0.016 0.000 1.085 77 I CA 0.896 62.214 61.300 0.029 0.000 1.347 77 I CB -0.280 37.712 38.000 -0.014 0.000 1.044 77 I HN 0.386 nan 8.210 nan 0.000 0.408 81 A N 2.084 124.962 122.820 0.097 0.000 1.902 81 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 81 A C 1.659 179.242 177.584 -0.001 0.000 1.181 81 A CA 1.414 53.471 52.037 0.034 0.000 0.623 81 A CB -0.279 18.731 19.000 0.016 0.000 0.818 81 A HN 0.280 nan 8.150 nan 0.000 0.443 85 A N 2.155 124.912 122.820 -0.105 0.000 1.865 85 A HA 0.023 4.343 4.320 -0.000 0.000 0.217 85 A C 2.036 179.496 177.584 -0.206 0.000 1.191 85 A CA 2.042 54.003 52.037 -0.125 0.000 0.623 85 A CB -1.017 17.924 19.000 -0.099 0.000 0.826 85 A HN 0.765 nan 8.150 nan 0.000 0.444 86 L N 0.447 121.502 121.223 -0.280 0.000 2.056 86 L HA -0.134 4.205 4.340 -0.000 0.000 0.207 86 L C 1.816 178.286 176.870 -0.667 0.000 1.078 86 L CA 2.371 56.913 54.840 -0.495 0.000 0.749 86 L CB -1.094 40.638 42.059 -0.546 0.000 0.901 86 L HN 0.496 nan 8.230 nan 0.000 0.433 87 N N -1.654 116.799 118.700 -0.411 0.000 2.223 87 N HA -0.181 4.559 4.740 -0.000 0.000 0.185 87 N C 1.447 176.883 175.510 -0.124 0.000 1.016 87 N CA 1.637 54.564 53.050 -0.207 0.000 0.863 87 N CB -0.048 38.397 38.487 -0.069 0.000 0.983 87 N HN 0.406 nan 8.380 nan 0.000 0.429 88 T N 1.037 115.508 114.554 -0.139 0.000 2.777 88 T HA -0.041 4.309 4.350 -0.000 0.000 0.266 88 T C 1.919 176.562 174.700 -0.095 0.000 1.040 88 T CA 0.719 62.766 62.100 -0.088 0.000 1.141 88 T CB -0.206 68.613 68.868 -0.081 0.000 0.868 88 T HN 0.149 nan 8.240 nan 0.000 0.444 89 L N -0.350 120.771 121.223 -0.169 0.000 2.046 89 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 89 L C 2.375 179.203 176.870 -0.071 0.000 1.077 89 L CA 1.562 56.314 54.840 -0.147 0.000 0.747 89 L CB -0.754 41.187 42.059 -0.197 0.000 0.896 89 L HN 0.372 nan 8.230 nan 0.000 0.432 90 Y N -0.454 119.770 120.300 -0.127 0.000 2.165 90 Y HA -0.269 4.281 4.550 -0.001 0.000 0.286 90 Y C 2.910 178.746 175.900 -0.108 0.000 1.155 90 Y CA 0.702 58.712 58.100 -0.150 0.000 1.164 90 Y CB -0.238 38.153 38.460 -0.115 0.000 0.978 90 Y HN 0.171 nan 8.280 nan 0.000 0.513 91 S N 0.454 116.207 115.700 0.088 0.000 2.382 91 S HA -0.171 4.299 4.470 -0.000 0.000 0.228 91 S C 1.857 176.470 174.600 0.023 0.000 1.027 91 S CA 1.275 59.501 58.200 0.043 0.000 0.991 91 S CB -0.377 62.837 63.200 0.023 0.000 0.823 91 S HN 0.351 nan 8.310 nan 0.000 0.469 92 I N 1.020 121.592 120.570 0.004 0.000 2.233 92 I HA -0.127 4.042 4.170 -0.000 0.000 0.243 92 I C 2.081 178.200 176.117 0.003 0.000 1.093 92 I CA 0.994 62.294 61.300 -0.002 0.000 1.380 92 I CB -0.298 37.691 38.000 -0.017 0.000 1.067 92 I HN 0.217 nan 8.210 nan 0.000 0.413 93 L N 0.265 121.467 121.223 -0.034 0.000 2.056 93 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 93 L C 1.833 178.737 176.870 0.058 0.000 1.078 93 L CA 1.440 56.240 54.840 -0.067 0.000 0.749 93 L CB -0.668 41.157 42.059 -0.389 0.000 0.901 93 L HN 0.563 nan 8.230 nan 0.000 0.433 94 G N -0.495 108.332 108.800 0.045 0.000 2.176 94 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.232 94 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.232 94 G C 0.095 175.120 174.900 0.207 0.000 0.986 94 G CA 0.120 45.296 45.100 0.126 0.000 0.643 94 G HN 0.387 nan 8.290 nan 0.000 0.522 95 F N -1.395 118.552 119.950 -0.005 0.000 2.686 95 F HA 0.793 5.319 4.527 -0.000 0.000 0.311 95 F C -0.670 175.051 175.800 -0.131 0.000 1.128 95 F CA -2.170 55.794 58.000 -0.059 0.000 0.946 95 F CB 0.932 39.907 39.000 -0.041 0.000 1.336 95 F HN 0.009 nan 8.300 nan 0.000 0.457 96 I N 3.120 123.587 120.570 -0.171 0.000 2.315 96 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 96 I C -2.384 173.705 176.117 -0.048 0.000 1.006 96 I CA -2.042 58.985 61.300 -0.456 0.000 1.265 96 I CB 1.368 38.994 38.000 -0.623 0.000 1.387 96 I HN 0.309 nan 8.210 nan 0.000 0.475 97 P HA 0.103 nan 4.420 nan 0.000 0.274 97 P C -0.868 176.496 177.300 0.107 0.000 1.231 97 P CA -0.569 62.634 63.100 0.171 0.000 0.790 97 P CB 0.658 32.419 31.700 0.102 0.000 0.951 98 K N 1.554 122.024 120.400 0.116 0.000 2.201 98 K HA 0.366 4.686 4.320 -0.000 0.000 0.278 98 K C -0.230 176.412 176.600 0.069 0.000 1.027 98 K CA -0.429 55.901 56.287 0.072 0.000 0.909 98 K CB 0.528 33.063 32.500 0.057 0.000 1.062 98 K HN 0.162 nan 8.250 nan 0.000 0.465 99 V N 3.120 123.070 119.914 0.060 0.000 3.415 99 V HA 0.353 4.473 4.120 -0.000 0.000 0.204 99 V C 0.206 176.326 176.094 0.044 0.000 1.365 99 V CA 0.726 63.059 62.300 0.055 0.000 1.310 99 V CB 0.648 32.509 31.823 0.064 0.000 1.231 99 V HN 0.746 nan 8.190 nan 0.000 0.538 100 V N 0.000 119.941 119.914 0.044 0.000 2.409 100 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 100 V CA 0.000 nan 62.300 nan 0.000 1.235 100 V CB 0.000 nan 31.823 nan 0.000 1.184 100 V HN 0.000 nan 8.190 nan 0.000 0.556