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_B 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 32.615 32.600 0.025 0.000 0.000 2 S N 5.129 120.846 115.700 0.028 0.000 2.430 2 S HA 0.627 5.098 4.470 0.002 0.000 0.289 2 S C -0.432 174.193 174.600 0.041 0.000 1.143 2 S CA -0.442 57.775 58.200 0.028 0.000 1.067 2 S CB 0.286 63.497 63.200 0.019 0.000 0.964 2 S HN 0.573 nan 8.310 nan 0.000 0.485 3 I N 3.717 124.319 120.570 0.053 0.000 2.353 3 I HA 0.309 4.480 4.170 0.002 0.000 0.293 3 I C 0.065 176.212 176.117 0.050 0.000 0.992 3 I CA -0.296 61.042 61.300 0.063 0.000 1.268 3 I CB 1.727 39.779 38.000 0.086 0.000 1.387 3 I HN 0.375 nan 8.210 nan 0.000 0.478 4 T N 7.145 121.707 114.554 0.014 0.000 2.833 4 T HA 0.356 4.707 4.350 0.002 0.000 0.297 4 T C -0.547 174.070 174.700 -0.139 0.000 1.015 4 T CA -0.367 61.668 62.100 -0.107 0.000 0.963 4 T CB 1.145 69.891 68.868 -0.204 0.000 0.955 4 T HN 0.226 nan 8.240 nan 0.000 0.449 5 L N 5.027 126.171 121.223 -0.132 0.000 2.268 5 L HA 0.446 4.787 4.340 0.002 0.000 0.289 5 L C -1.201 175.568 176.870 -0.167 0.000 1.064 5 L CA -0.553 54.227 54.840 -0.101 0.000 0.824 5 L CB -0.276 41.722 42.059 -0.102 0.000 1.202 5 L HN 0.557 nan 8.230 nan 0.000 0.433 6 Y N 4.136 124.440 120.300 0.006 0.000 2.486 6 Y HA 0.376 4.927 4.550 0.002 0.000 0.348 6 Y C 1.043 176.942 175.900 -0.002 0.000 1.000 6 Y CA 0.158 58.267 58.100 0.017 0.000 1.253 6 Y CB 0.845 39.333 38.460 0.046 0.000 1.140 6 Y HN 0.652 nan 8.280 nan 0.000 0.526 7 T N 3.278 117.893 114.554 0.102 0.000 2.844 7 T HA 0.644 4.996 4.350 0.002 0.000 0.274 7 T C -1.225 173.513 174.700 0.063 0.000 0.991 7 T CA -0.815 61.320 62.100 0.058 0.000 0.983 7 T CB 1.259 70.146 68.868 0.032 0.000 1.310 7 T HN 0.628 nan 8.240 nan 0.000 0.596 8 K N 1.012 121.437 120.400 0.042 0.000 2.589 8 K HA 0.419 4.741 4.320 0.002 0.000 0.265 8 K C -2.962 173.654 176.600 0.028 0.000 0.935 8 K CA -1.427 54.883 56.287 0.038 0.000 0.850 8 K CB 1.744 34.267 32.500 0.038 0.000 1.372 8 K HN 0.337 nan 8.250 nan 0.000 0.420 9 P HA 0.123 nan 4.420 nan 0.000 0.272 9 P C -0.550 176.761 177.300 0.019 0.000 1.230 9 P CA 0.442 63.554 63.100 0.021 0.000 0.788 9 P CB 0.783 32.494 31.700 0.019 0.000 0.949 10 A N -0.189 122.641 122.820 0.017 0.000 2.791 10 A HA -0.173 4.148 4.320 0.002 0.000 0.292 10 A C 0.306 177.899 177.584 0.016 0.000 1.487 10 A CA 0.673 52.719 52.037 0.016 0.000 0.760 10 A CB -2.191 16.819 19.000 0.017 0.000 1.031 10 A HN 0.717 nan 8.150 nan 0.000 0.503 11 C N 0.375 119.683 119.300 0.014 0.000 2.386 11 C HA 0.580 5.041 4.460 0.002 0.000 0.318 11 C C 1.631 176.624 174.990 0.006 0.000 1.128 11 C CA 0.060 59.085 59.018 0.011 0.000 1.438 11 C CB 0.074 27.821 27.740 0.012 0.000 1.987 11 C HN 0.808 nan 8.230 nan 0.000 0.426 12 V N 4.927 124.844 119.914 0.005 0.000 2.548 12 V HA -0.135 3.986 4.120 0.002 0.000 0.249 12 V C 2.294 178.385 176.094 -0.004 0.000 1.055 12 V CA 1.885 64.186 62.300 0.002 0.000 1.065 12 V CB -0.576 31.249 31.823 0.003 0.000 0.681 12 V HN 0.886 nan 8.190 nan 0.000 0.462 13 Q N -0.854 118.942 119.800 -0.007 0.000 2.224 13 Q HA -0.134 4.207 4.340 0.002 0.000 0.203 13 Q C 2.268 178.253 176.000 -0.026 0.000 0.970 13 Q CA 1.868 57.661 55.803 -0.016 0.000 0.865 13 Q CB -0.538 28.191 28.738 -0.016 0.000 0.922 13 Q HN 0.673 nan 8.270 nan 0.000 0.445 14 C N -0.667 118.621 119.300 -0.020 0.000 2.466 14 C HA -0.076 4.386 4.460 0.002 0.000 0.278 14 C C 2.597 177.570 174.990 -0.029 0.000 1.288 14 C CA 1.095 60.098 59.018 -0.026 0.000 1.722 14 C CB -0.938 26.798 27.740 -0.007 0.000 2.017 14 C HN 0.532 nan 8.230 nan 0.000 0.488 15 T N 1.331 115.877 114.554 -0.013 0.000 2.821 15 T HA -0.084 4.268 4.350 0.002 0.000 0.267 15 T C 2.094 176.783 174.700 -0.017 0.000 1.046 15 T CA 1.577 63.672 62.100 -0.007 0.000 1.139 15 T CB -0.363 68.506 68.868 0.002 0.000 0.871 15 T HN 0.627 nan 8.240 nan 0.000 0.454 16 A N 1.080 123.887 122.820 -0.021 0.000 1.969 16 A HA -0.082 4.239 4.320 0.002 0.000 0.218 16 A C 2.499 180.056 177.584 -0.045 0.000 1.169 16 A CA 1.770 53.792 52.037 -0.025 0.000 0.635 16 A CB -0.973 18.015 19.000 -0.020 0.000 0.810 16 A HN 0.452 nan 8.150 nan 0.000 0.445 17 T N -0.289 114.224 114.554 -0.068 0.000 2.857 17 T HA -0.059 4.293 4.350 0.002 0.000 0.266 17 T C 1.902 176.496 174.700 -0.177 0.000 1.048 17 T CA 1.544 63.576 62.100 -0.114 0.000 1.139 17 T CB -0.101 68.692 68.868 -0.126 0.000 0.874 17 T HN 0.531 nan 8.240 nan 0.000 0.455 18 K N 0.993 121.304 120.400 -0.148 0.000 2.097 18 K HA 0.012 4.333 4.320 0.002 0.000 0.205 18 K C 2.356 178.940 176.600 -0.026 0.000 1.050 18 K CA 1.017 57.222 56.287 -0.137 0.000 0.938 18 K CB 0.009 32.518 32.500 0.014 0.000 0.718 18 K HN 0.223 nan 8.250 nan 0.000 0.442 19 K N 0.263 120.655 120.400 -0.013 0.000 2.103 19 K HA -0.040 4.281 4.320 0.002 0.000 0.204 19 K C 2.090 178.690 176.600 -0.000 0.000 1.052 19 K CA 1.087 57.380 56.287 0.010 0.000 0.945 19 K CB -0.007 32.496 32.500 0.005 0.000 0.722 19 K HN 0.095 nan 8.250 nan 0.000 0.443 20 A N 0.961 123.763 122.820 -0.029 0.000 2.014 20 A HA -0.042 4.279 4.320 0.002 0.000 0.218 20 A C 1.987 179.554 177.584 -0.028 0.000 1.163 20 A CA 0.978 52.998 52.037 -0.028 0.000 0.652 20 A CB -0.331 18.645 19.000 -0.041 0.000 0.808 20 A HN 0.132 nan 8.150 nan 0.000 0.449 21 L N -0.839 120.350 121.223 -0.057 0.000 2.162 21 L HA -0.070 4.271 4.340 0.002 0.000 0.205 21 L C 1.714 178.642 176.870 0.097 0.000 1.086 21 L CA 0.930 55.753 54.840 -0.029 0.000 0.778 21 L CB -0.334 41.582 42.059 -0.238 0.000 0.928 21 L HN 0.260 nan 8.230 nan 0.000 0.446 22 D N -0.179 120.298 120.400 0.129 0.000 2.224 22 D HA -0.148 4.493 4.640 0.002 0.000 0.205 22 D C 2.205 178.544 176.300 0.065 0.000 0.965 22 D CA 0.841 54.917 54.000 0.128 0.000 0.852 22 D CB 0.082 40.955 40.800 0.123 0.000 0.947 22 D HN 0.152 nan 8.370 nan 0.000 0.494 23 R N 0.564 121.090 120.500 0.043 0.000 2.115 23 R HA 0.055 4.396 4.340 0.002 0.000 0.226 23 R C 1.909 178.223 176.300 0.024 0.000 1.100 23 R CA 1.002 57.117 56.100 0.026 0.000 0.980 23 R CB 0.017 30.326 30.300 0.016 0.000 0.875 23 R HN 0.023 nan 8.270 nan 0.000 0.445 24 A N -0.522 122.315 122.820 0.027 0.000 2.206 24 A HA 0.199 4.521 4.320 0.002 0.000 0.211 24 A C 1.338 178.941 177.584 0.032 0.000 1.158 24 A CA 0.725 52.777 52.037 0.024 0.000 0.761 24 A CB -0.315 18.696 19.000 0.018 0.000 0.801 24 A HN 0.499 nan 8.150 nan 0.000 0.473 25 G N -1.188 107.638 108.800 0.043 0.000 2.160 25 G HA2 -0.223 3.738 3.960 0.002 0.000 0.251 25 G HA3 -0.223 3.738 3.960 0.002 0.000 0.251 25 G C -0.009 174.922 174.900 0.051 0.000 1.008 25 G CA 0.407 45.531 45.100 0.040 0.000 0.724 25 G HN 0.464 nan 8.290 nan 0.000 0.514 26 L N 0.528 121.799 121.223 0.081 0.000 2.312 26 L HA 0.696 5.037 4.340 0.002 0.000 0.281 26 L C 0.948 177.913 176.870 0.158 0.000 1.070 26 L CA -0.312 54.589 54.840 0.102 0.000 0.805 26 L CB 1.594 43.713 42.059 0.100 0.000 1.174 26 L HN 0.295 nan 8.230 nan 0.000 0.434 27 A N 3.754 126.630 122.820 0.093 0.000 2.331 27 A HA 0.625 4.947 4.320 0.002 0.000 0.283 27 A C -0.943 176.708 177.584 0.111 0.000 1.142 27 A CA -0.172 51.881 52.037 0.027 0.000 0.812 27 A CB 0.179 19.165 19.000 -0.024 0.000 1.074 27 A HN 0.670 nan 8.150 nan 0.000 0.497 28 Y N 0.113 120.396 120.300 -0.030 0.000 2.625 28 Y HA 0.624 5.174 4.550 0.001 0.000 0.338 28 Y C -0.719 175.146 175.900 -0.057 0.000 1.123 28 Y CA -1.374 56.701 58.100 -0.042 0.000 1.046 28 Y CB 1.434 39.869 38.460 -0.041 0.000 1.299 28 Y HN 0.615 nan 8.280 nan 0.000 0.464 29 N N 0.970 119.712 118.700 0.069 0.000 2.407 29 N HA 0.353 5.094 4.740 0.002 0.000 0.277 29 N C -1.413 174.101 175.510 0.006 0.000 0.995 29 N CA -0.369 52.659 53.050 -0.037 0.000 0.903 29 N CB 1.540 39.984 38.487 -0.072 0.000 1.218 29 N HN 0.812 nan 8.380 nan 0.000 0.487 30 T N 2.004 116.564 114.554 0.009 0.000 2.856 30 T HA 0.285 4.636 4.350 0.002 0.000 0.292 30 T C -0.132 174.523 174.700 -0.076 0.000 0.980 30 T CA -0.221 61.887 62.100 0.013 0.000 1.091 30 T CB 1.282 70.194 68.868 0.072 0.000 0.936 30 T HN 0.259 nan 8.240 nan 0.000 0.503 31 V N 3.472 123.313 119.914 -0.121 0.000 2.398 31 V HA 0.218 4.339 4.120 0.002 0.000 0.282 31 V C -0.267 175.823 176.094 -0.006 0.000 1.014 31 V CA -1.057 61.179 62.300 -0.108 0.000 0.838 31 V CB 1.517 33.187 31.823 -0.255 0.000 1.018 31 V HN 0.819 nan 8.190 nan 0.000 0.432 32 D N 4.183 124.593 120.400 0.017 0.000 2.346 32 D HA 0.139 4.780 4.640 0.002 0.000 0.260 32 D C 1.340 177.682 176.300 0.069 0.000 1.252 32 D CA -0.087 53.940 54.000 0.043 0.000 0.895 32 D CB 1.163 41.980 40.800 0.028 0.000 1.097 32 D HN 0.650 nan 8.370 nan 0.000 0.489 33 I N 1.248 121.878 120.570 0.099 0.000 2.928 33 I HA -0.107 4.065 4.170 0.002 0.000 0.266 33 I C 1.611 177.770 176.117 0.070 0.000 1.234 33 I CA 0.375 61.741 61.300 0.110 0.000 1.483 33 I CB -0.189 37.894 38.000 0.138 0.000 1.097 33 I HN 0.198 nan 8.210 nan 0.000 0.455 34 S N 1.945 117.678 115.700 0.054 0.000 2.447 34 S HA 0.015 4.486 4.470 0.002 0.000 0.233 34 S C 1.800 176.420 174.600 0.032 0.000 1.006 34 S CA 0.720 58.943 58.200 0.038 0.000 0.957 34 S CB -0.589 62.630 63.200 0.031 0.000 0.773 34 S HN 0.630 nan 8.310 nan 0.000 0.507 35 L N 0.255 121.498 121.223 0.034 0.000 2.513 35 L HA 0.394 4.735 4.340 0.002 0.000 0.222 35 L C 0.281 177.170 176.870 0.030 0.000 1.096 35 L CA 0.114 54.970 54.840 0.027 0.000 0.857 35 L CB 0.009 42.081 42.059 0.021 0.000 1.026 35 L HN 0.205 nan 8.230 nan 0.000 0.469 36 D N 0.204 120.630 120.400 0.043 0.000 2.440 36 D HA 0.026 4.667 4.640 0.002 0.000 0.239 36 D C 0.313 176.647 176.300 0.057 0.000 1.084 36 D CA -0.100 53.929 54.000 0.048 0.000 0.843 36 D CB 1.618 42.453 40.800 0.059 0.000 1.097 36 D HN 0.028 nan 8.370 nan 0.000 0.531 37 D N 2.867 123.294 120.400 0.045 0.000 2.117 37 D HA -0.164 4.477 4.640 0.002 0.000 0.198 37 D C 1.144 177.478 176.300 0.056 0.000 0.982 37 D CA 0.740 54.766 54.000 0.044 0.000 0.828 37 D CB 0.451 41.270 40.800 0.031 0.000 0.967 37 D HN 0.578 nan 8.370 nan 0.000 0.464 38 E N -0.130 120.105 120.200 0.057 0.000 2.118 38 E HA -0.177 4.175 4.350 0.002 0.000 0.195 38 E C 1.982 178.646 176.600 0.107 0.000 0.992 38 E CA 1.054 57.496 56.400 0.070 0.000 0.804 38 E CB -0.037 29.694 29.700 0.052 0.000 0.741 38 E HN 0.340 nan 8.360 nan 0.000 0.458 39 A N 0.521 123.412 122.820 0.118 0.000 2.016 39 A HA -0.077 4.244 4.320 0.002 0.000 0.217 39 A C 1.967 179.644 177.584 0.154 0.000 1.162 39 A CA 0.692 52.838 52.037 0.181 0.000 0.662 39 A CB -0.153 18.991 19.000 0.240 0.000 0.812 39 A HN 0.095 nan 8.150 nan 0.000 0.450 40 R N -0.531 120.033 120.500 0.108 0.000 2.075 40 R HA -0.125 4.216 4.340 0.002 0.000 0.232 40 R C 1.897 178.233 176.300 0.060 0.000 1.126 40 R CA 1.569 57.713 56.100 0.074 0.000 0.963 40 R CB -0.357 29.975 30.300 0.054 0.000 0.858 40 R HN 0.665 nan 8.270 nan 0.000 0.435 41 D N -0.346 120.097 120.400 0.070 0.000 2.178 41 D HA -0.212 4.429 4.640 0.002 0.000 0.201 41 D C 1.709 178.044 176.300 0.059 0.000 0.980 41 D CA 0.910 54.942 54.000 0.054 0.000 0.842 41 D CB 0.020 40.856 40.800 0.060 0.000 0.948 41 D HN 0.213 nan 8.370 nan 0.000 0.472 42 Y N 0.284 120.559 120.300 -0.042 0.000 2.130 42 Y HA -0.109 4.442 4.550 0.002 0.000 0.287 42 Y C 2.149 177.978 175.900 -0.118 0.000 1.124 42 Y CA 1.299 59.351 58.100 -0.080 0.000 1.118 42 Y CB -0.564 37.834 38.460 -0.103 0.000 0.994 42 Y HN -0.112 nan 8.280 nan 0.000 0.497 43 V N 0.858 120.725 119.914 -0.078 0.000 2.392 43 V HA -0.369 3.752 4.120 0.002 0.000 0.249 43 V C 2.530 178.593 176.094 -0.052 0.000 1.059 43 V CA 2.234 64.471 62.300 -0.105 0.000 1.051 43 V CB -0.638 31.164 31.823 -0.035 0.000 0.658 43 V HN 0.550 nan 8.190 nan 0.000 0.455 44 M N -0.363 119.209 119.600 -0.048 0.000 2.200 44 M HA -0.080 4.401 4.480 0.002 0.000 0.265 44 M C 2.151 178.389 176.300 -0.104 0.000 1.066 44 M CA 2.099 57.371 55.300 -0.047 0.000 1.127 44 M CB -0.537 32.048 32.600 -0.024 0.000 1.379 44 M HN 0.376 nan 8.290 nan 0.000 0.420 45 A N 0.052 122.788 122.820 -0.139 0.000 2.014 45 A HA -0.064 4.257 4.320 0.002 0.000 0.218 45 A C 1.906 179.355 177.584 -0.225 0.000 1.163 45 A CA 0.882 52.823 52.037 -0.160 0.000 0.652 45 A CB -0.671 18.240 19.000 -0.148 0.000 0.808 45 A HN 0.556 nan 8.150 nan 0.000 0.449 46 L N -1.400 119.640 121.223 -0.304 0.000 2.599 46 L HA 0.197 4.538 4.340 0.002 0.000 0.230 46 L C 1.564 178.140 176.870 -0.489 0.000 1.141 46 L CA 0.599 55.227 54.840 -0.352 0.000 0.877 46 L CB -0.077 41.782 42.059 -0.334 0.000 1.009 46 L HN 0.567 nan 8.230 nan 0.000 0.447 47 G N -1.246 107.317 108.800 -0.396 0.000 2.148 47 G HA2 -0.299 3.662 3.960 0.002 0.000 0.203 47 G HA3 -0.299 3.662 3.960 0.002 0.000 0.203 47 G C 0.148 174.813 174.900 -0.392 0.000 0.993 47 G CA -0.470 44.394 45.100 -0.392 0.000 0.661 47 G HN 0.378 nan 8.290 nan 0.000 0.518 48 Y N 0.225 120.479 120.300 -0.076 0.000 2.718 48 Y HA 0.501 5.052 4.550 0.002 0.000 0.322 48 Y C 0.720 176.599 175.900 -0.035 0.000 1.122 48 Y CA -0.400 57.669 58.100 -0.052 0.000 1.348 48 Y CB 0.886 39.309 38.460 -0.062 0.000 1.174 48 Y HN 0.107 nan 8.280 nan 0.000 0.523 49 V N 0.965 120.914 119.914 0.058 0.000 2.349 49 V HA 0.146 4.267 4.120 0.002 0.000 0.284 49 V C -0.342 175.768 176.094 0.026 0.000 1.014 49 V CA -1.274 61.051 62.300 0.042 0.000 0.826 49 V CB 1.234 33.067 31.823 0.017 0.000 1.009 49 V HN 0.269 nan 8.190 nan 0.000 0.431 50 Q N 3.181 123.008 119.800 0.045 0.000 2.339 50 Q HA 0.357 4.699 4.340 0.002 0.000 0.308 50 Q C 0.256 176.275 176.000 0.032 0.000 1.097 50 Q CA 0.537 56.368 55.803 0.046 0.000 1.007 50 Q CB 0.546 29.323 28.738 0.064 0.000 1.051 50 Q HN 0.903 nan 8.270 nan 0.000 0.381 51 A N 4.661 127.498 122.820 0.027 0.000 2.401 51 A HA 0.798 5.120 4.320 0.002 0.000 0.310 51 A C -2.354 175.259 177.584 0.049 0.000 1.075 51 A CA -1.367 50.683 52.037 0.021 0.000 0.746 51 A CB 0.905 19.904 19.000 -0.001 0.000 1.277 51 A HN 0.576 nan 8.150 nan 0.000 0.425 52 P HA 0.564 nan 4.420 nan 0.000 0.278 52 P C -1.037 176.265 177.300 0.002 0.000 1.266 52 P CA -0.378 62.737 63.100 0.025 0.000 0.807 52 P CB 1.065 32.788 31.700 0.038 0.000 1.094 53 V N 0.849 120.727 119.914 -0.061 0.000 2.444 53 V HA 0.218 4.339 4.120 0.002 0.000 0.294 53 V C 0.259 176.203 176.094 -0.250 0.000 1.022 53 V CA -0.668 61.555 62.300 -0.129 0.000 0.850 53 V CB 1.738 33.503 31.823 -0.096 0.000 0.992 53 V HN 0.277 nan 8.190 nan 0.000 0.426 54 V N 4.038 123.640 119.914 -0.519 0.000 2.617 54 V HA 0.579 4.701 4.120 0.002 0.000 0.298 54 V C -0.072 175.648 176.094 -0.622 0.000 1.048 54 V CA -0.547 61.348 62.300 -0.675 0.000 0.964 54 V CB 1.793 32.928 31.823 -1.146 0.000 1.004 54 V HN 0.985 nan 8.190 nan 0.000 0.466 55 E N 2.604 122.568 120.200 -0.393 0.000 2.302 55 E HA 0.584 4.936 4.350 0.002 0.000 0.263 55 E C -2.038 174.481 176.600 -0.136 0.000 0.897 55 E CA -0.424 55.851 56.400 -0.208 0.000 0.809 55 E CB 1.970 31.589 29.700 -0.136 0.000 1.270 55 E HN 0.482 nan 8.360 nan 0.000 0.410 56 V N 3.838 123.709 119.914 -0.073 0.000 2.444 56 V HA 0.278 4.399 4.120 0.002 0.000 0.294 56 V C -0.314 175.806 176.094 0.044 0.000 1.022 56 V CA -0.874 61.428 62.300 0.003 0.000 0.850 56 V CB 1.599 33.457 31.823 0.058 0.000 0.992 56 V HN 0.881 nan 8.190 nan 0.000 0.426 57 D N 4.129 124.548 120.400 0.033 0.000 2.701 57 D HA -0.207 4.434 4.640 0.002 0.000 0.235 57 D C 1.351 177.682 176.300 0.051 0.000 1.155 57 D CA 1.859 55.882 54.000 0.038 0.000 0.649 57 D CB -1.118 39.707 40.800 0.042 0.000 1.050 57 D HN 1.459 nan 8.370 nan 0.000 0.425 58 G N -0.320 108.517 108.800 0.062 0.000 2.383 58 G HA2 -0.381 3.581 3.960 0.002 0.000 0.229 58 G HA3 -0.381 3.581 3.960 0.002 0.000 0.229 58 G C 0.256 175.252 174.900 0.160 0.000 1.089 58 G CA 0.473 45.630 45.100 0.095 0.000 0.640 58 G HN 0.606 nan 8.290 nan 0.000 0.510 59 E N 1.961 122.225 120.200 0.107 0.000 2.418 59 E HA 0.416 4.768 4.350 0.002 0.000 0.261 59 E C 0.311 176.990 176.600 0.131 0.000 1.070 59 E CA 0.209 56.655 56.400 0.077 0.000 0.931 59 E CB 0.143 29.913 29.700 0.116 0.000 0.954 59 E HN 0.754 nan 8.360 nan 0.000 0.439 60 H N 0.772 119.894 119.070 0.086 0.000 3.037 60 H HA 0.404 4.962 4.556 0.002 0.000 0.336 60 H C -1.542 173.886 175.328 0.167 0.000 1.323 60 H CA -1.039 54.996 56.048 -0.022 0.000 1.159 60 H CB 0.253 29.957 29.762 -0.097 0.000 1.882 60 H HN 0.689 nan 8.280 nan 0.000 0.535 61 W N 1.331 122.704 121.300 0.122 0.000 2.988 61 W HA 0.682 5.343 4.660 0.002 0.000 0.355 61 W C -1.513 175.055 176.519 0.082 0.000 1.233 61 W CA -0.588 56.794 57.345 0.062 0.000 1.176 61 W CB 0.870 30.334 29.460 0.006 0.000 1.477 61 W HN 0.870 nan 8.180 nan 0.000 0.582 62 S N 0.989 116.899 115.700 0.350 0.000 2.667 62 S HA 0.902 5.374 4.470 0.002 0.000 0.292 62 S C 0.104 174.876 174.600 0.287 0.000 1.126 62 S CA -0.224 58.111 58.200 0.225 0.000 0.881 62 S CB 1.068 64.349 63.200 0.136 0.000 1.132 62 S HN 2.560 nan 8.310 nan 0.000 0.492 63 G N 0.383 109.311 108.800 0.213 0.000 2.828 63 G HA2 -0.033 3.928 3.960 0.002 0.000 0.463 63 G HA3 -0.033 3.928 3.960 0.002 0.000 0.463 63 G C -0.746 174.340 174.900 0.311 0.000 1.394 63 G CA -0.279 44.951 45.100 0.217 0.000 0.862 63 G HN 1.679 nan 8.290 nan 0.000 0.540 64 F N 2.271 122.293 119.950 0.120 0.000 2.438 64 F HA 0.666 5.194 4.527 0.002 0.000 0.360 64 F C 1.035 176.888 175.800 0.088 0.000 1.118 64 F CA -0.841 57.229 58.000 0.116 0.000 1.164 64 F CB 0.383 39.422 39.000 0.066 0.000 1.131 64 F HN 0.401 nan 8.300 nan 0.000 0.527 65 R N 8.384 128.682 120.500 -0.337 0.000 2.443 65 R HA 0.208 4.550 4.340 0.002 0.000 0.287 65 R C -2.150 173.791 176.300 -0.599 0.000 1.425 65 R CA -1.496 54.294 56.100 -0.518 0.000 1.300 65 R CB 1.080 31.076 30.300 -0.507 0.000 1.129 65 R HN 0.414 nan 8.270 nan 0.000 0.577 66 P HA -0.125 nan 4.420 nan 0.000 0.223 66 P C 0.223 177.349 177.300 -0.290 0.000 1.151 66 P CA 1.106 63.924 63.100 -0.470 0.000 0.787 66 P CB 0.554 31.995 31.700 -0.431 0.000 0.788 67 E N 0.467 120.469 120.200 -0.329 0.000 2.047 67 E HA -0.120 4.231 4.350 0.002 0.000 0.191 67 E C 2.242 178.663 176.600 -0.297 0.000 0.987 67 E CA 0.992 57.235 56.400 -0.261 0.000 0.799 67 E CB -0.825 28.726 29.700 -0.248 0.000 0.752 67 E HN 0.174 nan 8.360 nan 0.000 0.449 68 R N 0.338 120.553 120.500 -0.473 0.000 2.115 68 R HA 0.041 4.383 4.340 0.002 0.000 0.230 68 R C 2.363 178.443 176.300 -0.367 0.000 1.111 68 R CA 0.925 56.646 56.100 -0.633 0.000 0.976 68 R CB -0.377 29.035 30.300 -1.480 0.000 0.870 68 R HN 0.293 nan 8.270 nan 0.000 0.445 69 I N 1.022 121.473 120.570 -0.199 0.000 2.315 69 I HA -0.237 3.934 4.170 0.002 0.000 0.248 69 I C 2.168 178.287 176.117 0.004 0.000 1.117 69 I CA 1.186 62.503 61.300 0.028 0.000 1.404 69 I CB -0.129 37.927 38.000 0.093 0.000 1.071 69 I HN -0.016 nan 8.210 nan 0.000 0.419 70 K N 0.638 121.007 120.400 -0.050 0.000 2.155 70 K HA -0.132 4.189 4.320 0.002 0.000 0.203 70 K C 1.981 178.561 176.600 -0.033 0.000 1.052 70 K CA 1.091 57.358 56.287 -0.033 0.000 0.948 70 K CB -0.265 32.206 32.500 -0.049 0.000 0.728 70 K HN 0.484 nan 8.250 nan 0.000 0.448 71 Q N 0.534 120.297 119.800 -0.062 0.000 2.291 71 Q HA -0.009 4.332 4.340 0.002 0.000 0.205 71 Q C 2.078 178.075 176.000 -0.005 0.000 0.970 71 Q CA 0.698 56.472 55.803 -0.048 0.000 0.876 71 Q CB -0.061 28.625 28.738 -0.087 0.000 0.935 71 Q HN 0.270 nan 8.270 nan 0.000 0.455 72 L N 0.203 121.442 121.223 0.025 0.000 2.217 72 L HA -0.155 4.186 4.340 0.002 0.000 0.211 72 L C 2.237 179.133 176.870 0.043 0.000 1.107 72 L CA 0.810 55.687 54.840 0.062 0.000 0.783 72 L CB -0.356 41.773 42.059 0.117 0.000 0.919 72 L HN 0.261 nan 8.230 nan 0.000 0.442 73 Q N 0.446 120.265 119.800 0.031 0.000 2.226 73 Q HA -0.067 4.274 4.340 0.002 0.000 0.204 73 Q C 1.239 177.248 176.000 0.016 0.000 0.975 73 Q CA 0.883 56.700 55.803 0.023 0.000 0.866 73 Q CB -0.145 28.604 28.738 0.018 0.000 0.915 73 Q HN 0.537 nan 8.270 nan 0.000 0.440 74 A N 0.000 122.826 122.820 0.010 0.000 0.000 74 A HA 0.000 4.321 4.320 0.002 0.000 0.000 74 A CA 0.000 52.041 52.037 0.006 0.000 0.000 74 A CB 0.000 18.999 19.000 -0.002 0.000 0.000 74 A HN 0.000 nan 8.150 nan 0.000 0.000