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 1frr_1_B DATA FIRST_RESID 1 DATA SEQUENCE AYKTVLKTPS GEFTLDVPEG TTILDAAEEA GYDLPFSCRA GACSSCLGKV DATA SEQUENCE VSGSVDESEG SFLDDGQMEE GFVLTCIAIP ESDLVIETHK EEELF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.264 177.584 -0.534 0.000 1.274 1 A CA 0.000 51.895 52.037 -0.236 0.000 0.836 1 A CB 0.000 18.933 19.000 -0.112 0.000 0.831 2 Y N 0.959 121.269 120.300 0.016 0.000 2.396 2 Y HA 0.470 5.020 4.550 0.001 0.000 0.332 2 Y C 0.163 176.076 175.900 0.021 0.000 1.034 2 Y CA -0.659 57.451 58.100 0.016 0.000 1.057 2 Y CB 2.209 40.678 38.460 0.015 0.000 1.220 2 Y HN 0.708 nan 8.280 nan 0.000 0.440 3 K N 2.770 123.262 120.400 0.153 0.000 2.383 3 K HA 0.313 4.633 4.320 0.000 0.000 0.286 3 K C -0.962 175.701 176.600 0.106 0.000 1.051 3 K CA 0.364 56.713 56.287 0.104 0.000 0.974 3 K CB 0.360 32.900 32.500 0.068 0.000 0.968 3 K HN 0.753 nan 8.250 nan 0.000 0.475 4 T N 3.555 118.166 114.554 0.095 0.000 2.812 4 T HA 0.271 4.621 4.350 0.000 0.000 0.282 4 T C -0.845 173.892 174.700 0.063 0.000 0.990 4 T CA -0.656 61.489 62.100 0.076 0.000 0.960 4 T CB 1.522 70.439 68.868 0.082 0.000 0.948 4 T HN 0.300 nan 8.240 nan 0.000 0.438 5 V N 5.092 125.031 119.914 0.041 0.000 2.394 5 V HA 0.441 4.561 4.120 0.000 0.000 0.282 5 V C -0.124 175.986 176.094 0.027 0.000 1.031 5 V CA -0.841 61.474 62.300 0.025 0.000 0.881 5 V CB 1.120 32.944 31.823 0.002 0.000 0.982 5 V HN 0.725 nan 8.190 nan 0.000 0.451 6 L N 5.347 126.592 121.223 0.036 0.000 2.264 6 L HA 0.509 4.849 4.340 0.000 0.000 0.289 6 L C 0.268 177.162 176.870 0.041 0.000 1.044 6 L CA -0.413 54.460 54.840 0.054 0.000 0.807 6 L CB 1.043 43.143 42.059 0.068 0.000 1.192 6 L HN 0.538 nan 8.230 nan 0.000 0.425 7 K N 3.045 123.466 120.400 0.035 0.000 2.300 7 K HA 0.294 4.614 4.320 0.000 0.000 0.264 7 K C 0.054 176.684 176.600 0.049 0.000 1.083 7 K CA -0.296 55.997 56.287 0.010 0.000 0.958 7 K CB 1.190 33.687 32.500 -0.005 0.000 1.318 7 K HN 0.660 nan 8.250 nan 0.000 0.448 8 T N -1.045 113.546 114.554 0.062 0.000 2.937 8 T HA 0.398 4.748 4.350 0.000 0.000 0.283 8 T C -1.979 172.706 174.700 -0.024 0.000 1.012 8 T CA -2.005 60.126 62.100 0.053 0.000 0.997 8 T CB 1.430 70.379 68.868 0.136 0.000 1.136 8 T HN 0.109 nan 8.240 nan 0.000 0.551 9 P HA 0.214 nan 4.420 nan 0.000 0.242 9 P C 0.757 178.026 177.300 -0.052 0.000 1.197 9 P CA 0.256 63.294 63.100 -0.104 0.000 0.765 9 P CB 0.160 31.756 31.700 -0.173 0.000 0.936 10 S N -1.425 114.278 115.700 0.006 0.000 2.559 10 S HA 0.519 4.989 4.470 0.000 0.000 0.226 10 S C 0.779 175.444 174.600 0.108 0.000 1.000 10 S CA 0.318 58.570 58.200 0.086 0.000 0.948 10 S CB 0.456 63.743 63.200 0.145 0.000 0.870 10 S HN 0.381 nan 8.310 nan 0.000 0.497 11 G N 1.017 109.824 108.800 0.013 0.000 2.351 11 G HA2 0.106 4.066 3.960 0.000 0.000 0.353 11 G HA3 0.106 4.066 3.960 0.000 0.000 0.353 11 G C -1.861 172.804 174.900 -0.392 0.000 1.358 11 G CA -1.028 43.926 45.100 -0.243 0.000 0.995 11 G HN 0.135 nan 8.290 nan 0.000 0.611 12 E N -0.462 119.418 120.200 -0.533 0.000 2.197 12 E HA 0.583 4.933 4.350 0.000 0.000 0.281 12 E C -1.050 175.102 176.600 -0.747 0.000 0.995 12 E CA -0.271 55.877 56.400 -0.420 0.000 0.808 12 E CB 1.102 30.651 29.700 -0.253 0.000 1.093 12 E HN 0.277 nan 8.360 nan 0.000 0.394 13 F N 1.056 120.893 119.950 -0.188 0.000 2.493 13 F HA 0.296 4.823 4.527 0.000 0.000 0.329 13 F C 0.319 176.031 175.800 -0.148 0.000 1.126 13 F CA -0.697 57.146 58.000 -0.262 0.000 0.937 13 F CB 2.064 40.599 39.000 -0.776 0.000 1.146 13 F HN 0.167 nan 8.300 nan 0.000 0.442 14 T N 5.239 119.845 114.554 0.087 0.000 2.829 14 T HA 0.796 5.146 4.350 0.000 0.000 0.282 14 T C -0.602 174.193 174.700 0.159 0.000 0.990 14 T CA -0.557 61.598 62.100 0.091 0.000 1.028 14 T CB 0.974 69.877 68.868 0.057 0.000 0.951 14 T HN 0.554 nan 8.240 nan 0.000 0.460 15 L N -0.020 121.291 121.223 0.147 0.000 2.415 15 L HA 0.777 5.117 4.340 0.000 0.000 0.256 15 L C -1.207 175.733 176.870 0.117 0.000 1.010 15 L CA -1.118 53.821 54.840 0.165 0.000 0.826 15 L CB 2.092 44.286 42.059 0.225 0.000 1.405 15 L HN 0.304 nan 8.230 nan 0.000 0.410 16 D N 1.463 121.922 120.400 0.098 0.000 2.329 16 D HA 0.394 5.035 4.640 0.000 0.000 0.232 16 D C -1.063 175.289 176.300 0.087 0.000 1.088 16 D CA -0.090 53.958 54.000 0.080 0.000 0.835 16 D CB 2.169 42.998 40.800 0.048 0.000 1.078 16 D HN 0.426 nan 8.370 nan 0.000 0.495 17 V N 7.134 127.121 119.914 0.122 0.000 2.333 17 V HA 0.270 4.390 4.120 0.000 0.000 0.274 17 V C -1.812 174.385 176.094 0.172 0.000 1.028 17 V CA -1.428 60.951 62.300 0.132 0.000 0.851 17 V CB 1.265 33.169 31.823 0.136 0.000 1.000 17 V HN 0.469 nan 8.190 nan 0.000 0.456 18 P HA 0.086 nan 4.420 nan 0.000 0.272 18 P C -0.203 177.191 177.300 0.156 0.000 1.230 18 P CA -0.275 62.872 63.100 0.079 0.000 0.788 18 P CB 0.851 32.572 31.700 0.034 0.000 0.949 19 E N 0.953 121.231 120.200 0.131 0.000 2.481 19 E HA 0.170 4.520 4.350 0.000 0.000 0.263 19 E C 1.405 178.083 176.600 0.130 0.000 0.992 19 E CA 1.537 58.070 56.400 0.221 0.000 0.938 19 E CB -0.909 28.858 29.700 0.113 0.000 0.933 19 E HN 0.780 nan 8.360 nan 0.000 0.453 20 G N 3.266 112.134 108.800 0.113 0.000 2.189 20 G HA2 -0.279 3.682 3.960 0.000 0.000 0.267 20 G HA3 -0.279 3.682 3.960 0.000 0.000 0.267 20 G C 0.338 175.263 174.900 0.041 0.000 0.975 20 G CA 0.686 45.822 45.100 0.059 0.000 0.644 20 G HN 0.678 nan 8.290 nan 0.000 0.537 21 T N 1.769 116.355 114.554 0.054 0.000 2.837 21 T HA 0.563 4.913 4.350 0.000 0.000 0.285 21 T C 0.834 175.548 174.700 0.024 0.000 0.984 21 T CA 0.345 62.465 62.100 0.033 0.000 1.049 21 T CB 1.551 70.444 68.868 0.041 0.000 0.947 21 T HN 0.799 nan 8.240 nan 0.000 0.472 22 T N 0.562 115.118 114.554 0.004 0.000 2.868 22 T HA 0.322 4.672 4.350 0.000 0.000 0.292 22 T C 1.721 176.422 174.700 0.003 0.000 1.028 22 T CA -0.733 61.365 62.100 -0.004 0.000 1.059 22 T CB 0.249 69.105 68.868 -0.019 0.000 0.991 22 T HN 0.443 nan 8.240 nan 0.000 0.531 23 I N 1.068 121.642 120.570 0.006 0.000 2.151 23 I HA -0.137 4.033 4.170 0.000 0.000 0.243 23 I C 2.413 178.539 176.117 0.015 0.000 1.080 23 I CA 1.246 62.558 61.300 0.020 0.000 1.339 23 I CB -0.589 37.424 38.000 0.022 0.000 1.039 23 I HN 0.542 nan 8.210 nan 0.000 0.409 24 L N 0.756 121.973 121.223 -0.011 0.000 2.056 24 L HA -0.215 4.125 4.340 0.000 0.000 0.207 24 L C 1.973 178.806 176.870 -0.063 0.000 1.078 24 L CA 1.997 56.813 54.840 -0.041 0.000 0.749 24 L CB -0.761 41.245 42.059 -0.088 0.000 0.901 24 L HN 0.164 nan 8.230 nan 0.000 0.433 25 D N 0.011 120.371 120.400 -0.066 0.000 2.104 25 D HA -0.193 4.447 4.640 0.000 0.000 0.194 25 D C 2.201 178.483 176.300 -0.031 0.000 0.994 25 D CA 1.702 55.663 54.000 -0.065 0.000 0.830 25 D CB -0.348 40.420 40.800 -0.053 0.000 0.959 25 D HN 0.493 nan 8.370 nan 0.000 0.452 26 A N 1.094 123.914 122.820 0.000 0.000 1.877 26 A HA -0.063 4.257 4.320 0.000 0.000 0.216 26 A C 2.337 179.948 177.584 0.044 0.000 1.186 26 A CA 2.473 54.526 52.037 0.026 0.000 0.620 26 A CB -0.879 18.153 19.000 0.054 0.000 0.822 26 A HN 0.238 nan 8.150 nan 0.000 0.443 27 A N -0.096 122.765 122.820 0.068 0.000 1.873 27 A HA -0.249 4.071 4.320 0.000 0.000 0.218 27 A C 1.923 179.537 177.584 0.049 0.000 1.193 27 A CA 1.882 54.002 52.037 0.137 0.000 0.629 27 A CB -0.707 18.371 19.000 0.130 0.000 0.826 27 A HN 0.650 nan 8.150 nan 0.000 0.447 28 E N -0.603 119.594 120.200 -0.005 0.000 2.118 28 E HA -0.219 4.131 4.350 0.000 0.000 0.195 28 E C 2.052 178.602 176.600 -0.082 0.000 0.992 28 E CA 1.388 57.757 56.400 -0.051 0.000 0.804 28 E CB -0.181 29.474 29.700 -0.076 0.000 0.741 28 E HN 0.752 nan 8.360 nan 0.000 0.458 29 E N 0.245 120.404 120.200 -0.068 0.000 2.106 29 E HA -0.141 4.209 4.350 0.000 0.000 0.192 29 E C 1.965 178.495 176.600 -0.116 0.000 0.984 29 E CA 0.826 57.183 56.400 -0.073 0.000 0.806 29 E CB -0.040 29.634 29.700 -0.044 0.000 0.750 29 E HN 0.210 nan 8.360 nan 0.000 0.458 30 A N -0.014 122.720 122.820 -0.145 0.000 2.119 30 A HA 0.099 4.419 4.320 0.000 0.000 0.217 30 A C 1.744 178.978 177.584 -0.582 0.000 1.153 30 A CA 1.183 53.053 52.037 -0.277 0.000 0.692 30 A CB -0.221 18.681 19.000 -0.164 0.000 0.799 30 A HN 0.375 nan 8.150 nan 0.000 0.458 31 G N -3.055 105.458 108.800 -0.479 0.000 2.138 31 G HA2 -0.180 3.781 3.960 0.000 0.000 0.193 31 G HA3 -0.180 3.781 3.960 0.000 0.000 0.193 31 G C -0.243 174.341 174.900 -0.527 0.000 0.998 31 G CA 0.047 44.861 45.100 -0.475 0.000 0.668 31 G HN 0.381 nan 8.290 nan 0.000 0.516 32 Y N 0.821 121.055 120.300 -0.110 0.000 2.457 32 Y HA 0.628 5.178 4.550 0.000 0.000 0.333 32 Y C 0.134 176.002 175.900 -0.053 0.000 1.119 32 Y CA -1.781 56.230 58.100 -0.150 0.000 1.143 32 Y CB 1.156 39.493 38.460 -0.204 0.000 1.230 32 Y HN 0.011 nan 8.280 nan 0.000 0.469 33 D N 3.248 123.735 120.400 0.146 0.000 2.392 33 D HA 0.410 5.050 4.640 0.000 0.000 0.228 33 D C -0.759 175.643 176.300 0.170 0.000 1.074 33 D CA -0.046 54.037 54.000 0.139 0.000 0.838 33 D CB 1.260 42.131 40.800 0.119 0.000 1.067 33 D HN 0.365 nan 8.370 nan 0.000 0.511 34 L N 3.020 124.321 121.223 0.130 0.000 2.342 34 L HA 0.461 4.801 4.340 0.000 0.000 0.271 34 L C -2.135 174.767 176.870 0.053 0.000 1.008 34 L CA -1.976 52.870 54.840 0.012 0.000 0.818 34 L CB 2.238 44.310 42.059 0.022 0.000 1.296 34 L HN 0.062 nan 8.230 nan 0.000 0.427 35 P HA 0.277 nan 4.420 nan 0.000 0.271 35 P C -1.169 176.213 177.300 0.136 0.000 1.218 35 P CA 0.176 63.241 63.100 -0.059 0.000 0.780 35 P CB 0.667 32.257 31.700 -0.183 0.000 0.901 36 F N -1.434 118.467 119.950 -0.082 0.000 2.799 36 F HA 0.517 5.044 4.527 -0.000 0.000 0.316 36 F C -0.299 175.465 175.800 -0.060 0.000 1.155 36 F CA -0.567 57.391 58.000 -0.069 0.000 0.916 36 F CB 0.115 39.083 39.000 -0.053 0.000 1.294 36 F HN 0.340 nan 8.300 nan 0.000 0.447 37 S N -0.174 115.598 115.700 0.120 0.000 4.640 37 S HA 0.068 4.539 4.470 0.000 0.000 0.157 37 S C 1.620 176.312 174.600 0.153 0.000 0.963 37 S CA 0.425 58.618 58.200 -0.012 0.000 1.235 37 S CB -0.279 62.867 63.200 -0.089 0.000 1.848 37 S HN 1.557 nan 8.310 nan 0.000 0.751 38 C N 2.882 122.223 119.300 0.069 0.000 2.425 38 C HA 0.309 4.769 4.460 0.000 0.000 0.277 38 C C 1.569 176.608 174.990 0.081 0.000 1.280 38 C CA 0.884 59.937 59.018 0.058 0.000 1.744 38 C CB -1.748 25.996 27.740 0.006 0.000 1.989 38 C HN 0.711 nan 8.230 nan 0.000 0.491 39 R N -0.461 120.095 120.500 0.094 0.000 3.875 39 R HA -0.212 4.128 4.340 0.000 0.000 0.321 39 R C 0.733 177.038 176.300 0.009 0.000 1.196 39 R CA 0.696 56.814 56.100 0.030 0.000 0.868 39 R CB -2.083 28.203 30.300 -0.023 0.000 1.333 39 R HN 0.851 nan 8.270 nan 0.000 0.522 40 A N -0.454 122.377 122.820 0.018 0.000 2.508 40 A HA 0.514 4.834 4.320 0.000 0.000 0.250 40 A C 1.324 178.924 177.584 0.026 0.000 1.208 40 A CA 0.785 52.833 52.037 0.018 0.000 0.960 40 A CB 0.855 19.867 19.000 0.020 0.000 1.099 40 A HN 0.805 nan 8.150 nan 0.000 0.542 41 G N -1.210 107.606 108.800 0.027 0.000 2.176 41 G HA2 0.038 3.998 3.960 0.000 0.000 0.252 41 G HA3 0.038 3.998 3.960 0.000 0.000 0.252 41 G C 0.662 175.613 174.900 0.084 0.000 1.024 41 G CA 0.404 45.534 45.100 0.050 0.000 0.755 41 G HN 1.661 nan 8.290 nan 0.000 0.507 42 A N -1.118 121.730 122.820 0.046 0.000 2.594 42 A HA 0.682 5.002 4.320 0.000 0.000 0.287 42 A C 1.084 178.613 177.584 -0.092 0.000 1.227 42 A CA 1.184 53.271 52.037 0.083 0.000 0.952 42 A CB -0.382 18.659 19.000 0.069 0.000 1.161 42 A HN 2.057 nan 8.150 nan 0.000 0.524 43 C N -2.918 116.139 119.300 -0.405 0.000 3.292 43 C HA 0.801 5.262 4.460 0.000 0.000 0.369 43 C C 0.940 175.278 174.990 -1.087 0.000 1.664 43 C CA 0.301 58.759 59.018 -0.933 0.000 1.204 43 C CB 1.150 28.641 27.740 -0.415 0.000 1.978 43 C HN 0.631 nan 8.230 nan 0.000 0.435 44 S N -0.236 114.945 115.700 -0.866 0.000 2.650 44 S HA 0.192 4.662 4.470 0.000 0.000 0.240 44 S C 0.935 175.431 174.600 -0.174 0.000 1.007 44 S CA 0.529 58.496 58.200 -0.389 0.000 0.984 44 S CB -0.229 62.850 63.200 -0.201 0.000 0.910 44 S HN 0.830 nan 8.310 nan 0.000 0.509 45 S N 1.919 117.521 115.700 -0.164 0.000 2.370 45 S HA -0.139 4.331 4.470 0.000 0.000 0.226 45 S C 1.853 176.429 174.600 -0.040 0.000 1.033 45 S CA 1.500 59.649 58.200 -0.085 0.000 1.011 45 S CB -0.837 62.312 63.200 -0.085 0.000 0.852 45 S HN 1.000 nan 8.310 nan 0.000 0.457 46 C N 1.310 120.601 119.300 -0.014 0.000 2.480 46 C HA 0.597 5.058 4.460 0.000 0.000 0.317 46 C C 0.547 175.555 174.990 0.030 0.000 1.300 46 C CA -1.483 57.544 59.018 0.015 0.000 1.706 46 C CB -2.217 25.549 27.740 0.044 0.000 1.840 46 C HN 0.347 nan 8.230 nan 0.000 0.596 47 L N 2.731 123.979 121.223 0.042 0.000 2.525 47 L HA 0.549 4.889 4.340 0.000 0.000 0.278 47 L C 0.563 177.519 176.870 0.143 0.000 1.218 47 L CA 1.571 56.478 54.840 0.111 0.000 0.878 47 L CB 0.135 42.257 42.059 0.106 0.000 1.127 47 L HN 0.575 nan 8.230 nan 0.000 0.492 48 G N 3.851 112.764 108.800 0.187 0.000 2.766 48 G HA2 0.520 4.480 3.960 0.000 0.000 0.288 48 G HA3 0.520 4.480 3.960 0.000 0.000 0.288 48 G C -1.726 173.265 174.900 0.152 0.000 1.408 48 G CA -0.762 44.429 45.100 0.153 0.000 0.852 48 G HN 0.639 nan 8.290 nan 0.000 0.487 49 K N 0.206 120.614 120.400 0.013 0.000 2.507 49 K HA 0.539 4.859 4.320 0.000 0.000 0.252 49 K C -0.964 175.558 176.600 -0.130 0.000 0.943 49 K CA -0.572 55.600 56.287 -0.193 0.000 0.808 49 K CB 2.247 34.508 32.500 -0.400 0.000 1.142 49 K HN 0.276 nan 8.250 nan 0.000 0.426 50 V N 5.016 124.852 119.914 -0.130 0.000 2.470 50 V HA 0.025 4.145 4.120 0.000 0.000 0.276 50 V C 1.046 177.079 176.094 -0.102 0.000 1.040 50 V CA -0.171 62.078 62.300 -0.084 0.000 1.008 50 V CB 1.179 32.965 31.823 -0.062 0.000 0.990 50 V HN 0.711 nan 8.190 nan 0.000 0.477 51 V N 3.595 123.465 119.914 -0.073 0.000 2.825 51 V HA 0.105 4.225 4.120 0.000 0.000 0.246 51 V C 0.801 176.865 176.094 -0.050 0.000 1.068 51 V CA 1.315 63.574 62.300 -0.068 0.000 1.088 51 V CB 0.583 32.375 31.823 -0.052 0.000 0.733 51 V HN 0.993 nan 8.190 nan 0.000 0.468 52 S N -1.498 114.179 115.700 -0.039 0.000 2.537 52 S HA 0.715 5.185 4.470 0.000 0.000 0.271 52 S C -0.335 174.250 174.600 -0.025 0.000 1.148 52 S CA -0.053 58.130 58.200 -0.028 0.000 0.868 52 S CB 1.828 65.016 63.200 -0.020 0.000 1.115 52 S HN 1.447 nan 8.310 nan 0.000 0.461 53 G N 0.990 109.776 108.800 -0.023 0.000 2.685 53 G HA2 0.371 4.331 3.960 0.000 0.000 0.387 53 G HA3 0.371 4.331 3.960 0.000 0.000 0.387 53 G C -0.371 174.505 174.900 -0.040 0.000 1.324 53 G CA -0.019 45.065 45.100 -0.027 0.000 0.878 53 G HN 2.396 nan 8.290 nan 0.000 0.527 54 S N -1.811 113.855 115.700 -0.058 0.000 2.588 54 S HA 0.960 5.430 4.470 0.000 0.000 0.275 54 S C -0.301 174.243 174.600 -0.093 0.000 1.130 54 S CA 0.311 58.474 58.200 -0.061 0.000 0.855 54 S CB 1.980 65.152 63.200 -0.046 0.000 1.116 54 S HN 2.431 nan 8.310 nan 0.000 0.472 55 V N -1.391 118.479 119.914 -0.072 0.000 3.102 55 V HA 0.808 4.929 4.120 0.000 0.000 0.312 55 V C -1.558 174.504 176.094 -0.053 0.000 1.135 55 V CA -0.846 61.406 62.300 -0.080 0.000 1.022 55 V CB 1.868 33.661 31.823 -0.052 0.000 1.056 55 V HN 0.994 nan 8.190 nan 0.000 0.436 56 D N 1.686 122.054 120.400 -0.053 0.000 2.427 56 D HA 0.348 4.988 4.640 0.000 0.000 0.226 56 D C 0.290 176.581 176.300 -0.014 0.000 1.076 56 D CA -0.152 53.830 54.000 -0.030 0.000 0.849 56 D CB 1.234 42.016 40.800 -0.030 0.000 1.052 56 D HN 0.915 nan 8.370 nan 0.000 0.515 57 E N 1.577 121.777 120.200 0.000 0.000 2.815 57 E HA 0.102 4.452 4.350 0.000 0.000 0.211 57 E C 0.602 177.215 176.600 0.021 0.000 1.004 57 E CA -0.288 56.121 56.400 0.014 0.000 1.173 57 E CB 0.158 29.875 29.700 0.029 0.000 1.163 57 E HN 0.252 nan 8.360 nan 0.000 0.449 58 S N 0.604 116.312 115.700 0.013 0.000 2.442 58 S HA -0.208 4.262 4.470 0.000 0.000 0.236 58 S C 1.591 176.202 174.600 0.020 0.000 1.007 58 S CA 1.022 59.231 58.200 0.015 0.000 0.965 58 S CB -0.248 62.958 63.200 0.009 0.000 0.773 58 S HN 0.372 nan 8.310 nan 0.000 0.504 59 E N 1.525 121.737 120.200 0.020 0.000 2.274 59 E HA 0.095 4.445 4.350 0.000 0.000 0.194 59 E C 1.196 177.817 176.600 0.035 0.000 0.996 59 E CA 0.311 56.724 56.400 0.023 0.000 0.840 59 E CB -0.380 29.331 29.700 0.018 0.000 0.772 59 E HN 0.689 nan 8.360 nan 0.000 0.491 60 G N 0.552 109.378 108.800 0.044 0.000 2.441 60 G HA2 0.092 4.053 3.960 0.000 0.000 0.243 60 G HA3 0.092 4.053 3.960 0.000 0.000 0.243 60 G C 0.528 175.472 174.900 0.073 0.000 1.281 60 G CA 0.211 45.352 45.100 0.068 0.000 0.854 60 G HN 0.180 nan 8.290 nan 0.000 0.560 61 S N 1.171 116.933 115.700 0.105 0.000 2.728 61 S HA 0.099 4.570 4.470 0.000 0.000 0.257 61 S C 1.388 176.055 174.600 0.111 0.000 1.060 61 S CA -0.161 58.093 58.200 0.089 0.000 1.126 61 S CB -0.032 63.214 63.200 0.078 0.000 1.099 61 S HN 0.441 nan 8.310 nan 0.000 0.617 62 F N 2.872 122.828 119.950 0.010 0.000 2.163 62 F HA 0.443 4.970 4.527 -0.000 0.000 0.297 62 F C 0.658 176.459 175.800 0.001 0.000 1.094 62 F CA 0.443 58.447 58.000 0.006 0.000 1.290 62 F CB -0.075 38.929 39.000 0.007 0.000 1.017 62 F HN 0.120 nan 8.300 nan 0.000 0.483 63 L N 1.365 122.589 121.223 0.002 0.000 2.417 63 L HA 0.168 4.509 4.340 0.000 0.000 0.268 63 L C 0.072 176.884 176.870 -0.096 0.000 1.158 63 L CA -0.761 54.037 54.840 -0.070 0.000 0.819 63 L CB 0.249 42.359 42.059 0.084 0.000 1.112 63 L HN 0.159 nan 8.230 nan 0.000 0.458 64 D N 0.520 120.852 120.400 -0.114 0.000 2.387 64 D HA 0.017 4.657 4.640 0.000 0.000 0.251 64 D C 0.245 176.531 176.300 -0.025 0.000 1.141 64 D CA -0.457 53.493 54.000 -0.083 0.000 0.987 64 D CB 1.168 41.906 40.800 -0.103 0.000 1.116 64 D HN 0.410 nan 8.370 nan 0.000 0.491 65 D N 1.261 121.651 120.400 -0.017 0.000 2.133 65 D HA -0.108 4.532 4.640 0.000 0.000 0.195 65 D C 1.998 178.309 176.300 0.019 0.000 0.997 65 D CA 1.963 55.965 54.000 0.002 0.000 0.840 65 D CB -0.726 40.072 40.800 -0.003 0.000 0.947 65 D HN 0.722 nan 8.370 nan 0.000 0.452 66 G N 0.404 109.211 108.800 0.013 0.000 2.418 66 G HA2 -0.306 3.654 3.960 0.000 0.000 0.217 66 G HA3 -0.306 3.654 3.960 0.000 0.000 0.217 66 G C 1.596 176.542 174.900 0.076 0.000 1.158 66 G CA 0.728 45.846 45.100 0.031 0.000 0.771 66 G HN 0.302 nan 8.290 nan 0.000 0.545 67 Q N -0.501 119.349 119.800 0.082 0.000 2.079 67 Q HA 0.051 4.391 4.340 0.000 0.000 0.200 67 Q C 2.731 178.883 176.000 0.254 0.000 0.974 67 Q CA 1.247 57.169 55.803 0.198 0.000 0.840 67 Q CB -0.213 28.570 28.738 0.075 0.000 0.898 67 Q HN 0.458 nan 8.270 nan 0.000 0.430 68 M N 0.408 120.090 119.600 0.137 0.000 2.067 68 M HA -0.216 4.265 4.480 0.000 0.000 0.260 68 M C 2.314 178.660 176.300 0.077 0.000 1.069 68 M CA 1.472 56.837 55.300 0.108 0.000 1.117 68 M CB -0.511 32.129 32.600 0.068 0.000 1.334 68 M HN 0.273 nan 8.290 nan 0.000 0.407 69 E N 1.251 121.487 120.200 0.060 0.000 2.114 69 E HA -0.268 4.082 4.350 0.000 0.000 0.199 69 E C 1.378 177.993 176.600 0.025 0.000 1.008 69 E CA 1.776 58.197 56.400 0.035 0.000 0.810 69 E CB -0.147 29.572 29.700 0.030 0.000 0.739 69 E HN 0.609 nan 8.360 nan 0.000 0.456 70 E N -1.202 119.034 120.200 0.061 0.000 2.418 70 E HA -0.013 4.337 4.350 0.000 0.000 0.197 70 E C 1.122 177.640 176.600 -0.137 0.000 1.026 70 E CA 0.435 56.845 56.400 0.016 0.000 0.862 70 E CB 0.151 29.929 29.700 0.131 0.000 0.799 70 E HN 0.572 nan 8.360 nan 0.000 0.518 71 G N 0.456 109.198 108.800 -0.097 0.000 2.184 71 G HA2 -0.228 3.732 3.960 0.000 0.000 0.206 71 G HA3 -0.228 3.732 3.960 0.000 0.000 0.206 71 G C -0.034 174.739 174.900 -0.213 0.000 0.995 71 G CA -0.561 44.429 45.100 -0.183 0.000 0.651 71 G HN 0.128 nan 8.290 nan 0.000 0.511 72 F N 0.426 120.386 119.950 0.018 0.000 2.529 72 F HA 0.562 5.091 4.527 0.003 0.000 0.365 72 F C 0.797 176.617 175.800 0.034 0.000 1.102 72 F CA 0.164 58.183 58.000 0.031 0.000 1.271 72 F CB 1.575 40.600 39.000 0.040 0.000 1.120 72 F HN 0.115 nan 8.300 nan 0.000 0.579 73 V N 5.372 125.427 119.914 0.234 0.000 2.925 73 V HA 0.523 4.644 4.120 0.000 0.000 0.311 73 V C -1.085 175.089 176.094 0.134 0.000 1.104 73 V CA -0.987 61.395 62.300 0.137 0.000 0.954 73 V CB 2.171 34.035 31.823 0.068 0.000 1.022 73 V HN 0.579 nan 8.190 nan 0.000 0.427 74 L N 6.073 127.358 121.223 0.103 0.000 2.270 74 L HA 0.317 4.657 4.340 0.000 0.000 0.286 74 L C 1.735 178.636 176.870 0.051 0.000 1.059 74 L CA 0.150 55.039 54.840 0.081 0.000 0.839 74 L CB 1.257 43.366 42.059 0.084 0.000 1.221 74 L HN 0.962 nan 8.230 nan 0.000 0.431 75 T N -2.949 111.632 114.554 0.046 0.000 2.929 75 T HA -0.202 4.148 4.350 0.000 0.000 0.271 75 T C 1.793 176.498 174.700 0.008 0.000 1.085 75 T CA 1.175 63.292 62.100 0.027 0.000 1.125 75 T CB -0.483 68.403 68.868 0.030 0.000 0.874 75 T HN 0.832 nan 8.240 nan 0.000 0.494 76 C N -0.418 118.885 119.300 0.004 0.000 2.448 76 C HA 0.326 4.786 4.460 0.000 0.000 0.280 76 C C 2.150 177.128 174.990 -0.019 0.000 1.398 76 C CA -0.297 58.706 59.018 -0.024 0.000 1.774 76 C CB -1.534 26.194 27.740 -0.020 0.000 1.888 76 C HN 0.413 nan 8.230 nan 0.000 0.519 77 I N 1.002 121.573 120.570 0.001 0.000 4.181 77 I HA 0.404 4.574 4.170 0.000 0.000 0.331 77 I C 1.551 177.670 176.117 0.004 0.000 1.312 77 I CA -0.358 60.945 61.300 0.004 0.000 1.146 77 I CB -0.299 37.713 38.000 0.020 0.000 1.074 77 I HN 0.338 nan 8.210 nan 0.000 0.402 78 A N 1.453 124.276 122.820 0.005 0.000 2.409 78 A HA 0.560 4.881 4.320 0.000 0.000 0.262 78 A C -0.081 177.493 177.584 -0.017 0.000 1.113 78 A CA 0.030 52.065 52.037 -0.003 0.000 0.790 78 A CB -0.179 18.824 19.000 0.004 0.000 1.046 78 A HN 0.194 nan 8.150 nan 0.000 0.496 79 I N 4.544 125.094 120.570 -0.033 0.000 2.404 79 I HA 0.325 4.495 4.170 0.000 0.000 0.293 79 I C -2.108 173.936 176.117 -0.121 0.000 0.992 79 I CA -2.422 58.846 61.300 -0.052 0.000 1.149 79 I CB 2.352 40.335 38.000 -0.029 0.000 1.315 79 I HN 0.464 nan 8.210 nan 0.000 0.446 80 P HA 0.102 nan 4.420 nan 0.000 0.269 80 P C -0.433 176.485 177.300 -0.637 0.000 1.209 80 P CA 0.101 62.974 63.100 -0.378 0.000 0.776 80 P CB 0.841 32.306 31.700 -0.392 0.000 0.876 81 E N -0.269 119.596 120.200 -0.559 0.000 2.514 81 E HA 0.107 4.457 4.350 0.000 0.000 0.215 81 E C 0.453 176.805 176.600 -0.414 0.000 0.946 81 E CA -0.002 56.127 56.400 -0.451 0.000 1.038 81 E CB 0.558 30.154 29.700 -0.173 0.000 1.069 81 E HN 0.580 nan 8.360 nan 0.000 0.503 82 S N -0.443 114.992 115.700 -0.442 0.000 2.757 82 S HA 0.305 4.775 4.470 0.000 0.000 0.285 82 S C -1.333 173.290 174.600 0.039 0.000 1.196 82 S CA -1.103 57.073 58.200 -0.040 0.000 0.856 82 S CB 1.297 64.495 63.200 -0.003 0.000 1.212 82 S HN -0.203 nan 8.310 nan 0.000 0.516 83 D N 0.637 121.135 120.400 0.163 0.000 2.382 83 D HA 0.581 5.221 4.640 0.000 0.000 0.245 83 D C -0.503 175.824 176.300 0.046 0.000 1.120 83 D CA 0.313 54.391 54.000 0.131 0.000 0.890 83 D CB 0.436 41.297 40.800 0.103 0.000 1.201 83 D HN 0.469 nan 8.370 nan 0.000 0.433 84 L N 0.927 122.173 121.223 0.037 0.000 2.350 84 L HA 0.560 4.901 4.340 0.000 0.000 0.260 84 L C -0.810 176.068 176.870 0.012 0.000 1.015 84 L CA -1.109 53.736 54.840 0.008 0.000 0.821 84 L CB 2.363 44.421 42.059 -0.002 0.000 1.370 84 L HN 0.002 nan 8.230 nan 0.000 0.416 85 V N 3.058 122.972 119.914 -0.001 0.000 2.483 85 V HA 0.526 4.647 4.120 0.000 0.000 0.297 85 V C -0.434 175.654 176.094 -0.010 0.000 1.027 85 V CA -0.278 62.020 62.300 -0.004 0.000 0.855 85 V CB 1.953 33.769 31.823 -0.012 0.000 0.995 85 V HN 0.460 nan 8.190 nan 0.000 0.424 86 I N 3.593 124.165 120.570 0.002 0.000 2.582 86 I HA 0.479 4.649 4.170 0.000 0.000 0.292 86 I C -0.240 175.888 176.117 0.018 0.000 1.066 86 I CA -0.622 60.680 61.300 0.004 0.000 1.053 86 I CB 2.702 40.714 38.000 0.020 0.000 1.241 86 I HN 0.544 nan 8.210 nan 0.000 0.421 87 E N 3.518 123.725 120.200 0.011 0.000 2.197 87 E HA 0.354 4.704 4.350 0.000 0.000 0.281 87 E C -0.363 176.289 176.600 0.085 0.000 0.995 87 E CA -0.424 55.999 56.400 0.038 0.000 0.808 87 E CB 1.612 31.323 29.700 0.019 0.000 1.093 87 E HN 0.651 nan 8.360 nan 0.000 0.394 88 T N 0.071 114.709 114.554 0.140 0.000 2.910 88 T HA 0.264 4.614 4.350 0.000 0.000 0.279 88 T C -0.017 174.862 174.700 0.298 0.000 0.989 88 T CA -0.652 61.570 62.100 0.203 0.000 0.968 88 T CB 0.501 69.529 68.868 0.266 0.000 1.135 88 T HN 0.713 nan 8.240 nan 0.000 0.562 89 H N -0.903 118.216 119.070 0.081 0.000 2.770 89 H HA -0.087 4.469 4.556 0.000 0.000 0.309 89 H C 0.758 176.139 175.328 0.089 0.000 1.206 89 H CA 0.682 56.777 56.048 0.078 0.000 1.147 89 H CB -1.415 28.387 29.762 0.067 0.000 1.422 89 H HN 0.470 nan 8.280 nan 0.000 0.420 90 K N 0.282 120.796 120.400 0.189 0.000 2.400 90 K HA -0.015 4.306 4.320 0.000 0.000 0.194 90 K C 1.872 178.562 176.600 0.150 0.000 1.033 90 K CA 0.520 56.927 56.287 0.201 0.000 1.021 90 K CB 0.287 32.969 32.500 0.304 0.000 0.808 90 K HN 0.630 nan 8.250 nan 0.000 0.505 91 E N 1.448 121.713 120.200 0.109 0.000 2.150 91 E HA -0.180 4.170 4.350 0.000 0.000 0.193 91 E C 0.529 177.198 176.600 0.115 0.000 0.985 91 E CA 0.652 57.101 56.400 0.081 0.000 0.814 91 E CB 0.191 29.920 29.700 0.048 0.000 0.752 91 E HN 0.100 nan 8.360 nan 0.000 0.466 92 E N 0.537 120.812 120.200 0.125 0.000 2.780 92 E HA -0.114 4.237 4.350 0.000 0.000 0.234 92 E C 0.455 177.129 176.600 0.123 0.000 1.425 92 E CA 0.331 56.811 56.400 0.133 0.000 1.481 92 E CB -0.056 29.733 29.700 0.148 0.000 1.357 92 E HN 0.358 nan 8.360 nan 0.000 0.431 93 E N -1.284 118.983 120.200 0.111 0.000 2.967 93 E HA -0.115 4.235 4.350 0.000 0.000 0.287 93 E C 1.117 177.679 176.600 -0.062 0.000 1.132 93 E CA -0.095 56.336 56.400 0.052 0.000 2.067 93 E CB -0.808 28.929 29.700 0.061 0.000 2.121 93 E HN 0.241 nan 8.360 nan 0.000 1.046 94 L N 2.642 123.819 121.223 -0.076 0.000 2.129 94 L HA -0.018 4.322 4.340 0.000 0.000 0.212 94 L C 1.150 177.854 176.870 -0.277 0.000 1.087 94 L CA 2.282 56.997 54.840 -0.208 0.000 0.757 94 L CB -1.025 40.905 42.059 -0.214 0.000 0.896 94 L HN 0.510 nan 8.230 nan 0.000 0.434 95 F N 0.000 119.943 119.950 -0.012 0.000 2.286 95 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 95 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 95 F CB 0.000 39.001 39.000 0.002 0.000 1.145 95 F HN 0.000 nan 8.300 nan 0.000 0.574