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 1r7h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSITLYTKPA CVQCTATKKA LDRAGLAYNT VDISLDDEAR DYVMALGYVQ DATA SEQUENCE APVVEVDGEH WSGFRPERIK QLQA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.316 176.300 0.026 0.000 0.000 1 M CA 0.000 55.314 55.300 0.023 0.000 0.000 1 M CB 0.000 32.614 32.600 0.024 0.000 0.000 2 S N 5.164 120.880 115.700 0.028 0.000 2.430 2 S HA 0.632 5.102 4.470 0.000 0.000 0.289 2 S C -0.445 174.179 174.600 0.041 0.000 1.143 2 S CA -0.448 57.769 58.200 0.027 0.000 1.067 2 S CB 0.315 63.526 63.200 0.019 0.000 0.964 2 S HN 0.573 nan 8.310 nan 0.000 0.485 3 I N 3.682 124.283 120.570 0.052 0.000 2.353 3 I HA 0.307 4.477 4.170 0.000 0.000 0.293 3 I C 0.064 176.210 176.117 0.049 0.000 0.992 3 I CA -0.298 61.039 61.300 0.061 0.000 1.268 3 I CB 1.736 39.786 38.000 0.083 0.000 1.387 3 I HN 0.376 nan 8.210 nan 0.000 0.478 4 T N 7.151 121.713 114.554 0.013 0.000 2.815 4 T HA 0.362 4.712 4.350 0.000 0.000 0.289 4 T C -0.540 174.078 174.700 -0.137 0.000 1.000 4 T CA -0.371 61.665 62.100 -0.107 0.000 0.958 4 T CB 1.170 69.916 68.868 -0.204 0.000 0.944 4 T HN 0.225 nan 8.240 nan 0.000 0.442 5 L N 5.046 126.189 121.223 -0.133 0.000 2.268 5 L HA 0.444 4.785 4.340 0.000 0.000 0.289 5 L C -1.205 175.561 176.870 -0.174 0.000 1.064 5 L CA -0.555 54.223 54.840 -0.104 0.000 0.824 5 L CB -0.265 41.731 42.059 -0.105 0.000 1.202 5 L HN 0.559 nan 8.230 nan 0.000 0.433 6 Y N 4.138 124.441 120.300 0.005 0.000 2.486 6 Y HA 0.378 4.929 4.550 0.001 0.000 0.348 6 Y C 1.039 176.935 175.900 -0.007 0.000 1.000 6 Y CA 0.164 58.272 58.100 0.014 0.000 1.253 6 Y CB 0.852 39.338 38.460 0.043 0.000 1.140 6 Y HN 0.650 nan 8.280 nan 0.000 0.526 7 T N 3.310 117.923 114.554 0.097 0.000 2.844 7 T HA 0.642 4.992 4.350 0.000 0.000 0.274 7 T C -1.234 173.500 174.700 0.057 0.000 0.991 7 T CA -0.825 61.307 62.100 0.053 0.000 0.983 7 T CB 1.267 70.152 68.868 0.028 0.000 1.310 7 T HN 0.626 nan 8.240 nan 0.000 0.596 8 K N 1.038 121.459 120.400 0.035 0.000 2.589 8 K HA 0.429 4.750 4.320 0.000 0.000 0.265 8 K C -2.952 173.660 176.600 0.019 0.000 0.935 8 K CA -1.470 54.835 56.287 0.030 0.000 0.850 8 K CB 1.775 34.291 32.500 0.028 0.000 1.372 8 K HN 0.331 nan 8.250 nan 0.000 0.420 9 P HA 0.116 nan 4.420 nan 0.000 0.272 9 P C -0.541 176.764 177.300 0.009 0.000 1.230 9 P CA 0.446 63.553 63.100 0.012 0.000 0.788 9 P CB 0.765 32.471 31.700 0.011 0.000 0.949 10 A N -0.224 122.601 122.820 0.007 0.000 2.822 10 A HA -0.176 4.144 4.320 0.000 0.000 0.287 10 A C 0.316 177.903 177.584 0.004 0.000 1.479 10 A CA 0.693 52.733 52.037 0.005 0.000 0.779 10 A CB -2.195 16.808 19.000 0.004 0.000 1.022 10 A HN 0.710 nan 8.150 nan 0.000 0.532 11 C N 0.378 119.680 119.300 0.004 0.000 2.386 11 C HA 0.576 5.036 4.460 0.000 0.000 0.318 11 C C 1.655 176.643 174.990 -0.002 0.000 1.128 11 C CA 0.054 59.073 59.018 0.001 0.000 1.438 11 C CB -0.013 27.728 27.740 0.002 0.000 1.987 11 C HN 0.791 nan 8.230 nan 0.000 0.426 12 V N 4.749 124.661 119.914 -0.003 0.000 2.453 12 V HA -0.157 3.963 4.120 0.000 0.000 0.247 12 V C 2.355 178.443 176.094 -0.010 0.000 1.048 12 V CA 1.901 64.198 62.300 -0.005 0.000 1.049 12 V CB -0.609 31.213 31.823 -0.003 0.000 0.672 12 V HN 0.883 nan 8.190 nan 0.000 0.457 13 Q N -1.185 118.607 119.800 -0.013 0.000 2.297 13 Q HA -0.146 4.195 4.340 0.000 0.000 0.204 13 Q C 2.330 178.311 176.000 -0.031 0.000 0.962 13 Q CA 1.579 57.369 55.803 -0.022 0.000 0.879 13 Q CB -0.272 28.453 28.738 -0.021 0.000 0.947 13 Q HN 0.681 nan 8.270 nan 0.000 0.462 14 C N -0.464 118.820 119.300 -0.026 0.000 2.476 14 C HA -0.069 4.391 4.460 0.000 0.000 0.278 14 C C 2.679 177.649 174.990 -0.034 0.000 1.274 14 C CA 0.887 59.886 59.018 -0.031 0.000 1.713 14 C CB -0.836 26.896 27.740 -0.013 0.000 2.039 14 C HN 0.515 nan 8.230 nan 0.000 0.484 15 T N 1.324 115.867 114.554 -0.018 0.000 2.821 15 T HA -0.078 4.272 4.350 0.000 0.000 0.267 15 T C 2.096 176.784 174.700 -0.021 0.000 1.046 15 T CA 1.555 63.648 62.100 -0.011 0.000 1.139 15 T CB -0.365 68.501 68.868 -0.002 0.000 0.871 15 T HN 0.621 nan 8.240 nan 0.000 0.454 16 A N 1.097 123.902 122.820 -0.025 0.000 1.972 16 A HA -0.093 4.228 4.320 0.000 0.000 0.219 16 A C 2.500 180.055 177.584 -0.048 0.000 1.169 16 A CA 1.822 53.842 52.037 -0.028 0.000 0.635 16 A CB -1.002 17.984 19.000 -0.024 0.000 0.810 16 A HN 0.454 nan 8.150 nan 0.000 0.446 17 T N -0.301 114.211 114.554 -0.071 0.000 2.857 17 T HA -0.062 4.288 4.350 0.000 0.000 0.266 17 T C 1.900 176.494 174.700 -0.178 0.000 1.048 17 T CA 1.560 63.590 62.100 -0.116 0.000 1.139 17 T CB -0.105 68.686 68.868 -0.129 0.000 0.874 17 T HN 0.536 nan 8.240 nan 0.000 0.455 18 K N 0.969 121.279 120.400 -0.149 0.000 2.097 18 K HA 0.016 4.336 4.320 0.000 0.000 0.205 18 K C 2.351 178.933 176.600 -0.030 0.000 1.050 18 K CA 1.003 57.206 56.287 -0.139 0.000 0.938 18 K CB 0.012 32.518 32.500 0.010 0.000 0.718 18 K HN 0.221 nan 8.250 nan 0.000 0.442 19 K N 0.242 120.632 120.400 -0.017 0.000 2.155 19 K HA -0.033 4.288 4.320 0.000 0.000 0.203 19 K C 2.079 178.677 176.600 -0.003 0.000 1.052 19 K CA 1.050 57.341 56.287 0.007 0.000 0.948 19 K CB 0.013 32.514 32.500 0.002 0.000 0.728 19 K HN 0.094 nan 8.250 nan 0.000 0.448 20 A N 0.965 123.766 122.820 -0.032 0.000 2.014 20 A HA -0.041 4.279 4.320 0.000 0.000 0.218 20 A C 1.987 179.553 177.584 -0.031 0.000 1.163 20 A CA 0.972 52.990 52.037 -0.031 0.000 0.652 20 A CB -0.327 18.646 19.000 -0.044 0.000 0.808 20 A HN 0.131 nan 8.150 nan 0.000 0.449 21 L N -0.815 120.371 121.223 -0.061 0.000 2.131 21 L HA -0.074 4.266 4.340 0.000 0.000 0.206 21 L C 1.728 178.653 176.870 0.091 0.000 1.087 21 L CA 0.944 55.763 54.840 -0.035 0.000 0.767 21 L CB -0.331 41.581 42.059 -0.245 0.000 0.917 21 L HN 0.268 nan 8.230 nan 0.000 0.441 22 D N 0.016 120.490 120.400 0.123 0.000 2.183 22 D HA -0.102 4.538 4.640 0.000 0.000 0.203 22 D C 2.240 178.578 176.300 0.063 0.000 0.969 22 D CA 0.877 54.952 54.000 0.124 0.000 0.842 22 D CB 0.046 40.919 40.800 0.120 0.000 0.957 22 D HN 0.245 nan 8.370 nan 0.000 0.484 23 R N 0.430 120.954 120.500 0.041 0.000 2.193 23 R HA 0.107 4.447 4.340 0.000 0.000 0.213 23 R C 1.912 178.225 176.300 0.022 0.000 1.055 23 R CA 0.735 56.849 56.100 0.025 0.000 0.995 23 R CB 0.090 30.398 30.300 0.014 0.000 0.893 23 R HN 0.015 nan 8.270 nan 0.000 0.459 24 A N 0.059 122.894 122.820 0.025 0.000 2.218 24 A HA 0.202 4.522 4.320 0.000 0.000 0.209 24 A C 1.375 178.978 177.584 0.031 0.000 1.168 24 A CA 0.716 52.766 52.037 0.022 0.000 0.804 24 A CB -0.016 18.994 19.000 0.016 0.000 0.834 24 A HN 0.400 nan 8.150 nan 0.000 0.482 25 G N -1.021 107.804 108.800 0.041 0.000 2.160 25 G HA2 -0.220 3.741 3.960 0.000 0.000 0.251 25 G HA3 -0.220 3.741 3.960 0.000 0.000 0.251 25 G C -0.013 174.918 174.900 0.050 0.000 1.008 25 G CA 0.409 45.533 45.100 0.039 0.000 0.724 25 G HN 0.456 nan 8.290 nan 0.000 0.514 26 L N 0.510 121.781 121.223 0.080 0.000 2.312 26 L HA 0.697 5.038 4.340 0.000 0.000 0.281 26 L C 0.938 177.903 176.870 0.157 0.000 1.070 26 L CA -0.319 54.581 54.840 0.101 0.000 0.805 26 L CB 1.611 43.728 42.059 0.097 0.000 1.174 26 L HN 0.295 nan 8.230 nan 0.000 0.434 27 A N 3.767 126.644 122.820 0.094 0.000 2.328 27 A HA 0.623 4.943 4.320 0.000 0.000 0.284 27 A C -0.968 176.684 177.584 0.113 0.000 1.160 27 A CA -0.188 51.868 52.037 0.031 0.000 0.818 27 A CB 0.170 19.156 19.000 -0.022 0.000 1.087 27 A HN 0.664 nan 8.150 nan 0.000 0.504 28 Y N 0.742 121.024 120.300 -0.031 0.000 2.615 28 Y HA 0.688 5.238 4.550 0.001 0.000 0.341 28 Y C -0.647 175.218 175.900 -0.058 0.000 1.089 28 Y CA -1.614 56.460 58.100 -0.044 0.000 1.049 28 Y CB 1.461 39.895 38.460 -0.043 0.000 1.296 28 Y HN 0.607 nan 8.280 nan 0.000 0.470 29 N N 0.892 119.619 118.700 0.044 0.000 2.443 29 N HA 0.277 5.018 4.740 0.000 0.000 0.269 29 N C -1.256 174.248 175.510 -0.010 0.000 0.985 29 N CA -0.488 52.532 53.050 -0.051 0.000 0.921 29 N CB 1.965 40.405 38.487 -0.078 0.000 1.195 29 N HN 0.746 nan 8.380 nan 0.000 0.492 30 T N 1.033 115.589 114.554 0.003 0.000 2.897 30 T HA 0.312 4.662 4.350 0.000 0.000 0.294 30 T C 0.049 174.701 174.700 -0.080 0.000 1.004 30 T CA -0.197 61.910 62.100 0.011 0.000 1.106 30 T CB 0.973 69.883 68.868 0.069 0.000 0.949 30 T HN 0.373 nan 8.240 nan 0.000 0.520 31 V N 3.501 123.342 119.914 -0.123 0.000 2.445 31 V HA 0.225 4.346 4.120 0.000 0.000 0.283 31 V C -0.231 175.859 176.094 -0.008 0.000 1.014 31 V CA -1.018 61.216 62.300 -0.110 0.000 0.852 31 V CB 1.619 33.288 31.823 -0.257 0.000 1.021 31 V HN 0.868 nan 8.190 nan 0.000 0.435 32 D N 4.503 124.913 120.400 0.016 0.000 2.339 32 D HA 0.192 4.833 4.640 0.000 0.000 0.256 32 D C 1.318 177.658 176.300 0.066 0.000 1.214 32 D CA -0.184 53.841 54.000 0.042 0.000 0.877 32 D CB 1.438 42.253 40.800 0.026 0.000 1.111 32 D HN 0.684 nan 8.370 nan 0.000 0.478 33 I N 1.360 121.988 120.570 0.096 0.000 3.111 33 I HA -0.113 4.058 4.170 0.000 0.000 0.272 33 I C 1.735 177.891 176.117 0.066 0.000 1.268 33 I CA 0.244 61.608 61.300 0.106 0.000 1.467 33 I CB -0.134 37.946 38.000 0.134 0.000 1.087 33 I HN 0.152 nan 8.210 nan 0.000 0.467 34 S N 1.869 117.598 115.700 0.048 0.000 2.453 34 S HA 0.029 4.499 4.470 0.000 0.000 0.231 34 S C 1.792 176.409 174.600 0.029 0.000 1.005 34 S CA 0.644 58.864 58.200 0.033 0.000 0.949 34 S CB -0.547 62.668 63.200 0.024 0.000 0.774 34 S HN 0.628 nan 8.310 nan 0.000 0.510 35 L N 0.244 121.486 121.223 0.031 0.000 2.463 35 L HA 0.386 4.726 4.340 0.000 0.000 0.219 35 L C 0.318 177.206 176.870 0.029 0.000 1.088 35 L CA 0.156 55.011 54.840 0.025 0.000 0.849 35 L CB -0.008 42.063 42.059 0.019 0.000 1.012 35 L HN 0.206 nan 8.230 nan 0.000 0.468 36 D N -0.141 120.284 120.400 0.042 0.000 2.453 36 D HA 0.111 4.752 4.640 0.000 0.000 0.238 36 D C 0.068 176.402 176.300 0.056 0.000 1.088 36 D CA -0.213 53.815 54.000 0.047 0.000 0.854 36 D CB 1.596 42.431 40.800 0.057 0.000 1.076 36 D HN -0.107 nan 8.370 nan 0.000 0.533 37 D N 2.295 122.721 120.400 0.044 0.000 2.117 37 D HA -0.126 4.515 4.640 0.000 0.000 0.198 37 D C 1.453 177.786 176.300 0.056 0.000 0.982 37 D CA 1.014 55.041 54.000 0.044 0.000 0.828 37 D CB 0.337 41.156 40.800 0.032 0.000 0.967 37 D HN 0.534 nan 8.370 nan 0.000 0.464 38 E N 0.096 120.331 120.200 0.057 0.000 2.153 38 E HA -0.092 4.259 4.350 0.000 0.000 0.194 38 E C 1.957 178.621 176.600 0.106 0.000 0.988 38 E CA 1.081 57.523 56.400 0.070 0.000 0.811 38 E CB -0.030 29.701 29.700 0.053 0.000 0.746 38 E HN 0.229 nan 8.360 nan 0.000 0.466 39 A N 0.809 123.699 122.820 0.117 0.000 1.929 39 A HA -0.138 4.182 4.320 0.000 0.000 0.216 39 A C 2.059 179.736 177.584 0.156 0.000 1.176 39 A CA 1.031 53.177 52.037 0.181 0.000 0.628 39 A CB -0.308 18.835 19.000 0.238 0.000 0.816 39 A HN 0.054 nan 8.150 nan 0.000 0.444 40 R N 0.035 120.602 120.500 0.111 0.000 2.073 40 R HA -0.173 4.167 4.340 0.000 0.000 0.234 40 R C 1.167 177.504 176.300 0.062 0.000 1.134 40 R CA 2.027 58.173 56.100 0.077 0.000 0.952 40 R CB -0.460 29.874 30.300 0.057 0.000 0.850 40 R HN 0.438 nan 8.270 nan 0.000 0.433 41 D N -0.533 119.908 120.400 0.069 0.000 2.144 41 D HA -0.173 4.467 4.640 0.000 0.000 0.200 41 D C 1.619 177.951 176.300 0.053 0.000 0.978 41 D CA 0.976 55.007 54.000 0.052 0.000 0.833 41 D CB -0.480 40.353 40.800 0.055 0.000 0.961 41 D HN 0.288 nan 8.370 nan 0.000 0.470 42 Y N 1.700 121.973 120.300 -0.045 0.000 2.097 42 Y HA -0.254 4.296 4.550 0.001 0.000 0.282 42 Y C 2.246 178.073 175.900 -0.122 0.000 1.152 42 Y CA 1.302 59.353 58.100 -0.082 0.000 1.136 42 Y CB -0.470 37.928 38.460 -0.103 0.000 0.975 42 Y HN -0.212 nan 8.280 nan 0.000 0.498 43 V N 0.769 120.631 119.914 -0.087 0.000 2.332 43 V HA -0.402 3.718 4.120 0.000 0.000 0.248 43 V C 2.351 178.414 176.094 -0.051 0.000 1.055 43 V CA 2.537 64.770 62.300 -0.112 0.000 1.038 43 V CB -0.641 31.157 31.823 -0.043 0.000 0.651 43 V HN 0.525 nan 8.190 nan 0.000 0.450 44 M N -0.523 119.050 119.600 -0.045 0.000 2.254 44 M HA -0.041 4.439 4.480 0.000 0.000 0.265 44 M C 2.261 178.499 176.300 -0.102 0.000 1.066 44 M CA 1.715 56.989 55.300 -0.044 0.000 1.123 44 M CB -0.474 32.114 32.600 -0.020 0.000 1.388 44 M HN 0.358 nan 8.290 nan 0.000 0.425 45 A N 0.384 123.122 122.820 -0.136 0.000 1.969 45 A HA -0.038 4.282 4.320 0.000 0.000 0.218 45 A C 1.987 179.438 177.584 -0.223 0.000 1.169 45 A CA 1.117 53.059 52.037 -0.158 0.000 0.635 45 A CB -0.758 18.154 19.000 -0.146 0.000 0.810 45 A HN 0.472 nan 8.150 nan 0.000 0.445 46 L N -1.449 119.592 121.223 -0.304 0.000 2.552 46 L HA 0.171 4.511 4.340 0.000 0.000 0.227 46 L C 1.614 178.196 176.870 -0.480 0.000 1.146 46 L CA 0.626 55.254 54.840 -0.354 0.000 0.858 46 L CB -0.112 41.744 42.059 -0.339 0.000 0.969 46 L HN 0.581 nan 8.230 nan 0.000 0.451 47 G N -1.381 107.183 108.800 -0.393 0.000 2.168 47 G HA2 -0.296 3.664 3.960 0.000 0.000 0.197 47 G HA3 -0.296 3.664 3.960 0.000 0.000 0.197 47 G C 0.200 174.868 174.900 -0.388 0.000 0.997 47 G CA -0.435 44.433 45.100 -0.387 0.000 0.658 47 G HN 0.373 nan 8.290 nan 0.000 0.513 48 Y N -0.045 120.208 120.300 -0.079 0.000 2.583 48 Y HA 0.536 5.086 4.550 0.000 0.000 0.294 48 Y C 1.197 177.072 175.900 -0.041 0.000 1.170 48 Y CA -0.170 57.897 58.100 -0.056 0.000 1.265 48 Y CB 0.992 39.413 38.460 -0.066 0.000 1.119 48 Y HN 0.195 nan 8.280 nan 0.000 0.522 49 V N 1.442 121.385 119.914 0.048 0.000 2.427 49 V HA 0.255 4.376 4.120 0.000 0.000 0.286 49 V C -0.459 175.649 176.094 0.024 0.000 1.034 49 V CA -0.673 61.646 62.300 0.032 0.000 0.893 49 V CB 1.457 33.283 31.823 0.005 0.000 0.982 49 V HN 0.255 nan 8.190 nan 0.000 0.452 50 Q N 5.274 125.096 119.800 0.036 0.000 2.307 50 Q HA 0.612 4.952 4.340 0.000 0.000 0.261 50 Q C -0.160 175.859 176.000 0.031 0.000 1.051 50 Q CA 0.111 55.937 55.803 0.039 0.000 0.911 50 Q CB 1.289 30.058 28.738 0.051 0.000 1.227 50 Q HN 0.899 nan 8.270 nan 0.000 0.418 51 A N 4.177 127.014 122.820 0.030 0.000 2.401 51 A HA 0.818 5.139 4.320 0.000 0.000 0.310 51 A C -2.373 175.244 177.584 0.055 0.000 1.075 51 A CA -1.381 50.672 52.037 0.028 0.000 0.746 51 A CB 0.827 19.832 19.000 0.008 0.000 1.277 51 A HN 0.543 nan 8.150 nan 0.000 0.425 52 P HA 0.552 nan 4.420 nan 0.000 0.278 52 P C -1.028 176.281 177.300 0.015 0.000 1.266 52 P CA -0.373 62.748 63.100 0.035 0.000 0.807 52 P CB 1.062 32.791 31.700 0.047 0.000 1.094 53 V N 0.908 120.801 119.914 -0.035 0.000 2.378 53 V HA 0.213 4.333 4.120 0.000 0.000 0.288 53 V C 0.250 176.225 176.094 -0.199 0.000 1.016 53 V CA -0.673 61.576 62.300 -0.086 0.000 0.840 53 V CB 1.736 33.542 31.823 -0.028 0.000 0.994 53 V HN 0.273 nan 8.190 nan 0.000 0.431 54 V N 3.808 123.430 119.914 -0.487 0.000 2.617 54 V HA 0.581 4.701 4.120 0.000 0.000 0.298 54 V C -0.002 175.684 176.094 -0.680 0.000 1.048 54 V CA -0.523 61.369 62.300 -0.681 0.000 0.964 54 V CB 1.851 32.968 31.823 -1.177 0.000 1.004 54 V HN 0.874 nan 8.190 nan 0.000 0.466 55 E N 3.027 122.913 120.200 -0.523 0.000 2.265 55 E HA 0.496 4.846 4.350 0.000 0.000 0.262 55 E C -2.112 174.255 176.600 -0.388 0.000 0.889 55 E CA -0.331 55.722 56.400 -0.578 0.000 0.789 55 E CB 2.101 31.504 29.700 -0.495 0.000 1.221 55 E HN 0.467 nan 8.360 nan 0.000 0.414 56 V N 3.737 123.454 119.914 -0.328 0.000 2.483 56 V HA 0.258 4.378 4.120 0.000 0.000 0.297 56 V C -0.213 175.814 176.094 -0.110 0.000 1.027 56 V CA -0.877 61.332 62.300 -0.152 0.000 0.855 56 V CB 1.610 33.409 31.823 -0.041 0.000 0.995 56 V HN 0.751 nan 8.190 nan 0.000 0.424 57 D N 4.041 124.391 120.400 -0.084 0.000 2.708 57 D HA -0.207 4.433 4.640 0.000 0.000 0.236 57 D C 1.350 177.621 176.300 -0.048 0.000 1.146 57 D CA 1.919 55.890 54.000 -0.047 0.000 0.662 57 D CB -1.129 39.662 40.800 -0.016 0.000 1.059 57 D HN 1.478 nan 8.370 nan 0.000 0.428 58 G N -0.312 108.433 108.800 -0.092 0.000 2.383 58 G HA2 -0.375 3.585 3.960 0.000 0.000 0.229 58 G HA3 -0.375 3.585 3.960 0.000 0.000 0.229 58 G C 0.241 175.099 174.900 -0.070 0.000 1.089 58 G CA 0.443 45.511 45.100 -0.055 0.000 0.640 58 G HN 0.603 nan 8.290 nan 0.000 0.510 59 E N 0.948 121.110 120.200 -0.063 0.000 2.418 59 E HA 0.438 4.788 4.350 0.000 0.000 0.261 59 E C -0.226 176.272 176.600 -0.169 0.000 1.070 59 E CA 0.025 56.426 56.400 0.002 0.000 0.931 59 E CB 0.190 29.941 29.700 0.086 0.000 0.954 59 E HN 0.627 nan 8.360 nan 0.000 0.439 60 H N 1.132 120.256 119.070 0.091 0.000 2.961 60 H HA 0.509 5.066 4.556 0.001 0.000 0.371 60 H C -1.297 174.155 175.328 0.206 0.000 1.190 60 H CA -0.584 55.472 56.048 0.012 0.000 1.138 60 H CB 1.066 30.827 29.762 -0.002 0.000 1.816 60 H HN 0.583 nan 8.280 nan 0.000 0.551 61 W N 0.991 122.382 121.300 0.150 0.000 3.005 61 W HA 0.691 5.351 4.660 -0.001 0.000 0.343 61 W C -1.626 174.941 176.519 0.079 0.000 1.243 61 W CA -0.872 56.525 57.345 0.087 0.000 1.186 61 W CB 0.466 29.948 29.460 0.038 0.000 1.453 61 W HN 0.650 nan 8.180 nan 0.000 0.575 62 S N 1.179 117.086 115.700 0.345 0.000 2.667 62 S HA 0.910 5.380 4.470 0.000 0.000 0.292 62 S C 0.127 174.899 174.600 0.286 0.000 1.126 62 S CA -0.202 58.130 58.200 0.219 0.000 0.881 62 S CB 1.105 64.377 63.200 0.119 0.000 1.132 62 S HN 2.612 nan 8.310 nan 0.000 0.492 63 G N 0.386 109.313 108.800 0.212 0.000 2.828 63 G HA2 -0.033 3.927 3.960 0.000 0.000 0.463 63 G HA3 -0.033 3.927 3.960 0.000 0.000 0.463 63 G C -0.754 174.333 174.900 0.312 0.000 1.394 63 G CA -0.272 44.958 45.100 0.217 0.000 0.862 63 G HN 1.667 nan 8.290 nan 0.000 0.540 64 F N 2.285 122.308 119.950 0.121 0.000 2.438 64 F HA 0.673 5.200 4.527 -0.000 0.000 0.360 64 F C 1.027 176.880 175.800 0.089 0.000 1.118 64 F CA -0.858 57.212 58.000 0.116 0.000 1.164 64 F CB 0.398 39.438 39.000 0.066 0.000 1.131 64 F HN 0.402 nan 8.300 nan 0.000 0.527 65 R N 8.374 128.670 120.500 -0.341 0.000 2.443 65 R HA 0.209 4.549 4.340 0.000 0.000 0.287 65 R C -2.152 173.786 176.300 -0.604 0.000 1.425 65 R CA -1.499 54.288 56.100 -0.521 0.000 1.300 65 R CB 1.097 31.093 30.300 -0.507 0.000 1.129 65 R HN 0.412 nan 8.270 nan 0.000 0.577 66 P HA -0.127 nan 4.420 nan 0.000 0.223 66 P C 0.225 177.351 177.300 -0.290 0.000 1.151 66 P CA 1.118 63.937 63.100 -0.469 0.000 0.787 66 P CB 0.552 31.997 31.700 -0.425 0.000 0.788 67 E N 0.449 120.452 120.200 -0.329 0.000 2.047 67 E HA -0.120 4.230 4.350 0.000 0.000 0.191 67 E C 2.242 178.664 176.600 -0.297 0.000 0.987 67 E CA 0.987 57.231 56.400 -0.260 0.000 0.799 67 E CB -0.822 28.731 29.700 -0.244 0.000 0.752 67 E HN 0.176 nan 8.360 nan 0.000 0.449 68 R N 0.340 120.556 120.500 -0.474 0.000 2.115 68 R HA 0.038 4.379 4.340 0.000 0.000 0.230 68 R C 2.362 178.438 176.300 -0.373 0.000 1.111 68 R CA 0.938 56.658 56.100 -0.635 0.000 0.976 68 R CB -0.378 29.033 30.300 -1.482 0.000 0.870 68 R HN 0.294 nan 8.270 nan 0.000 0.445 69 I N 0.902 121.349 120.570 -0.205 0.000 2.315 69 I HA -0.246 3.925 4.170 0.000 0.000 0.248 69 I C 2.149 178.263 176.117 -0.004 0.000 1.117 69 I CA 1.318 62.629 61.300 0.018 0.000 1.404 69 I CB -0.147 37.904 38.000 0.086 0.000 1.071 69 I HN 0.072 nan 8.210 nan 0.000 0.419 70 K N 0.492 120.858 120.400 -0.056 0.000 2.097 70 K HA -0.195 4.125 4.320 0.000 0.000 0.206 70 K C 2.099 178.676 176.600 -0.038 0.000 1.049 70 K CA 1.232 57.495 56.287 -0.040 0.000 0.933 70 K CB -0.134 32.332 32.500 -0.057 0.000 0.717 70 K HN 0.401 nan 8.250 nan 0.000 0.442 71 Q N 0.497 120.258 119.800 -0.066 0.000 2.291 71 Q HA -0.066 4.274 4.340 0.000 0.000 0.205 71 Q C 1.972 177.966 176.000 -0.011 0.000 0.970 71 Q CA 0.820 56.592 55.803 -0.051 0.000 0.876 71 Q CB 0.010 28.695 28.738 -0.089 0.000 0.935 71 Q HN 0.328 nan 8.270 nan 0.000 0.455 72 L N 0.178 121.411 121.223 0.017 0.000 2.156 72 L HA -0.165 4.175 4.340 0.000 0.000 0.208 72 L C 2.304 179.194 176.870 0.033 0.000 1.095 72 L CA 0.892 55.762 54.840 0.050 0.000 0.770 72 L CB -0.364 41.755 42.059 0.101 0.000 0.914 72 L HN 0.267 nan 8.230 nan 0.000 0.439 73 Q N 0.313 120.127 119.800 0.023 0.000 2.124 73 Q HA -0.047 4.293 4.340 0.000 0.000 0.202 73 Q C 1.139 177.145 176.000 0.010 0.000 0.977 73 Q CA 1.107 56.920 55.803 0.017 0.000 0.850 73 Q CB -0.058 28.688 28.738 0.013 0.000 0.901 73 Q HN 0.530 nan 8.270 nan 0.000 0.429 74 A N 0.000 122.822 122.820 0.003 0.000 0.000 74 A HA 0.000 4.320 4.320 0.000 0.000 0.000 74 A CA 0.000 52.036 52.037 -0.001 0.000 0.000 74 A CB 0.000 18.994 19.000 -0.010 0.000 0.000 74 A HN 0.000 nan 8.150 nan 0.000 0.000