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 1fdb_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFVVTDNCIK CKYTDCVEVC PVDCFYEGPN FLVIHPDECI DCALCEPECP DATA SEQUENCE AQAIFSEDEV PEDMQEFIQL NAELAEVWPN ITEKKDPLPD AEDWDGVKGK DATA SEQUENCE LQHLER 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 0.000 177.629 177.584 0.075 0.000 1.274 1 A CA 0.000 52.111 52.037 0.124 0.000 0.836 1 A CB 0.000 19.040 19.000 0.066 0.000 0.831 2 F N 0.708 120.670 119.950 0.019 0.000 2.377 2 F HA 0.650 5.170 4.527 -0.011 0.000 0.328 2 F C 0.448 176.268 175.800 0.033 0.000 1.094 2 F CA -0.202 57.821 58.000 0.038 0.000 1.093 2 F CB 2.019 41.035 39.000 0.026 0.000 1.214 2 F HN 0.368 nan 8.300 nan 0.000 0.518 3 V N 3.185 123.185 119.914 0.144 0.000 2.638 3 V HA 0.372 4.486 4.120 -0.010 0.000 0.306 3 V C -0.809 175.404 176.094 0.198 0.000 1.052 3 V CA -0.990 61.398 62.300 0.147 0.000 0.885 3 V CB 1.939 33.841 31.823 0.131 0.000 0.999 3 V HN 0.433 nan 8.190 nan 0.000 0.424 4 V N 4.501 124.520 119.914 0.174 0.000 2.461 4 V HA 0.482 4.596 4.120 -0.010 0.000 0.275 4 V C 0.781 176.997 176.094 0.202 0.000 1.047 4 V CA 0.048 62.452 62.300 0.173 0.000 0.955 4 V CB 1.394 33.245 31.823 0.046 0.000 0.988 4 V HN 1.100 nan 8.190 nan 0.000 0.471 5 T N -0.059 114.526 114.554 0.051 0.000 2.864 5 T HA 0.294 4.638 4.350 -0.010 0.000 0.276 5 T C 0.962 175.354 174.700 -0.513 0.000 1.006 5 T CA -0.022 61.742 62.100 -0.559 0.000 0.970 5 T CB 0.876 69.559 68.868 -0.310 0.000 1.420 5 T HN 0.522 nan 8.240 nan 0.000 0.601 6 D N 0.397 120.265 120.400 -0.887 0.000 2.191 6 D HA -0.235 4.399 4.640 -0.010 0.000 0.190 6 D C 1.811 178.122 176.300 0.018 0.000 1.007 6 D CA 1.772 55.627 54.000 -0.242 0.000 0.865 6 D CB -0.247 40.531 40.800 -0.037 0.000 0.929 6 D HN 0.564 nan 8.370 nan 0.000 0.447 7 N N -0.805 117.933 118.700 0.063 0.000 2.512 7 N HA -0.091 4.643 4.740 -0.010 0.000 0.183 7 N C 1.445 177.057 175.510 0.170 0.000 1.073 7 N CA 0.480 53.608 53.050 0.130 0.000 0.911 7 N CB -0.462 38.108 38.487 0.137 0.000 0.964 7 N HN 0.370 nan 8.380 nan 0.000 0.447 8 C N 0.067 119.500 119.300 0.223 0.000 2.435 8 C HA 0.148 4.602 4.460 -0.010 0.000 0.279 8 C C 0.995 176.154 174.990 0.282 0.000 1.321 8 C CA -0.354 58.836 59.018 0.286 0.000 1.752 8 C CB -1.133 26.836 27.740 0.381 0.000 1.959 8 C HN 0.296 nan 8.230 nan 0.000 0.500 9 I N 2.351 123.071 120.570 0.250 0.000 2.618 9 I HA 0.062 4.226 4.170 -0.010 0.000 0.284 9 I C 1.053 177.136 176.117 -0.057 0.000 1.146 9 I CA 0.624 61.987 61.300 0.105 0.000 1.425 9 I CB 0.305 38.273 38.000 -0.054 0.000 1.383 9 I HN 0.415 nan 8.210 nan 0.000 0.562 10 K N 2.238 122.554 120.400 -0.139 0.000 3.349 10 K HA -0.235 4.079 4.320 -0.010 0.000 0.310 10 K C 0.631 177.107 176.600 -0.208 0.000 1.267 10 K CA 0.918 57.018 56.287 -0.312 0.000 0.920 10 K CB -2.028 29.973 32.500 -0.832 0.000 1.240 10 K HN 0.750 nan 8.250 nan 0.000 0.453 11 C N 0.224 119.441 119.300 -0.138 0.000 2.654 11 C HA 0.108 4.562 4.460 -0.010 0.000 0.288 11 C C 1.166 175.951 174.990 -0.341 0.000 1.578 11 C CA 0.192 59.032 59.018 -0.297 0.000 1.941 11 C CB -0.040 27.575 27.740 -0.208 0.000 1.856 11 C HN 0.595 nan 8.230 nan 0.000 0.706 12 K N 0.388 120.710 120.400 -0.130 0.000 3.730 12 K HA -0.240 4.074 4.320 -0.010 0.000 0.276 12 K C -0.160 176.385 176.600 -0.092 0.000 0.904 12 K CA 0.122 56.374 56.287 -0.059 0.000 0.741 12 K CB -1.169 31.301 32.500 -0.049 0.000 1.542 12 K HN 0.709 nan 8.250 nan 0.000 0.446 13 Y N 0.196 120.487 120.300 -0.016 0.000 2.421 13 Y HA -0.172 4.372 4.550 -0.010 0.000 0.292 13 Y C 2.071 177.928 175.900 -0.072 0.000 1.136 13 Y CA 1.612 59.691 58.100 -0.035 0.000 1.255 13 Y CB -0.007 38.434 38.460 -0.031 0.000 0.991 13 Y HN 0.726 nan 8.280 nan 0.000 0.552 14 T N -3.252 111.326 114.554 0.040 0.000 4.881 14 T HA -0.340 4.004 4.350 -0.010 0.000 0.318 14 T C 0.774 175.401 174.700 -0.122 0.000 1.054 14 T CA 1.027 63.076 62.100 -0.085 0.000 2.138 14 T CB -1.785 67.030 68.868 -0.088 0.000 2.039 14 T HN 0.453 nan 8.240 nan 0.000 0.926 15 D N 0.720 121.072 120.400 -0.080 0.000 2.178 15 D HA -0.085 4.549 4.640 -0.010 0.000 0.201 15 D C 2.597 178.780 176.300 -0.194 0.000 0.980 15 D CA 1.654 55.584 54.000 -0.116 0.000 0.842 15 D CB -0.600 40.139 40.800 -0.102 0.000 0.948 15 D HN 0.991 nan 8.370 nan 0.000 0.472 16 C N 0.574 119.706 119.300 -0.279 0.000 2.410 16 C HA -0.074 4.381 4.460 -0.010 0.000 0.281 16 C C 2.791 177.426 174.990 -0.593 0.000 1.318 16 C CA 0.694 59.458 59.018 -0.423 0.000 1.776 16 C CB -1.586 25.820 27.740 -0.556 0.000 1.942 16 C HN 0.250 nan 8.230 nan 0.000 0.508 17 V N -0.752 118.798 119.914 -0.606 0.000 2.871 17 V HA 0.026 4.140 4.120 -0.010 0.000 0.256 17 V C 2.460 178.427 176.094 -0.211 0.000 1.082 17 V CA 2.175 64.189 62.300 -0.477 0.000 1.105 17 V CB -0.930 30.677 31.823 -0.361 0.000 0.713 17 V HN 0.468 nan 8.190 nan 0.000 0.473 18 E N 0.623 120.718 120.200 -0.176 0.000 2.204 18 E HA -0.080 4.264 4.350 -0.010 0.000 0.194 18 E C 1.863 178.414 176.600 -0.081 0.000 0.989 18 E CA 1.365 57.701 56.400 -0.107 0.000 0.824 18 E CB -0.090 29.551 29.700 -0.097 0.000 0.756 18 E HN 0.466 nan 8.360 nan 0.000 0.477 19 V N -0.593 119.266 119.914 -0.090 0.000 3.590 19 V HA 0.082 4.196 4.120 -0.010 0.000 0.265 19 V C 0.455 176.529 176.094 -0.032 0.000 1.239 19 V CA 0.094 62.357 62.300 -0.062 0.000 1.117 19 V CB 0.129 31.906 31.823 -0.076 0.000 0.818 19 V HN 0.336 nan 8.190 nan 0.000 0.451 20 C N 3.761 123.060 119.300 -0.001 0.000 2.627 20 C HA 0.248 4.703 4.460 -0.010 0.000 0.404 20 C C 0.113 175.120 174.990 0.029 0.000 1.340 20 C CA -0.925 58.132 59.018 0.064 0.000 1.758 20 C CB 0.490 28.351 27.740 0.202 0.000 2.501 20 C HN 0.459 nan 8.230 nan 0.000 0.588 21 P HA -0.044 nan 4.420 nan 0.000 0.227 21 P C 0.877 178.182 177.300 0.009 0.000 1.161 21 P CA 1.424 64.525 63.100 0.002 0.000 0.788 21 P CB -0.094 31.602 31.700 -0.007 0.000 0.822 22 V N -4.950 114.975 119.914 0.019 0.000 3.578 22 V HA 0.316 4.430 4.120 -0.010 0.000 0.290 22 V C -0.248 175.859 176.094 0.021 0.000 1.376 22 V CA -0.096 62.214 62.300 0.017 0.000 1.083 22 V CB -1.067 30.765 31.823 0.015 0.000 0.911 22 V HN -0.110 nan 8.190 nan 0.000 0.433 23 D N 1.081 121.505 120.400 0.039 0.000 2.760 23 D HA -0.166 4.468 4.640 -0.010 0.000 0.244 23 D C 0.554 176.853 176.300 -0.003 0.000 1.123 23 D CA 1.201 55.218 54.000 0.029 0.000 0.719 23 D CB -1.521 39.272 40.800 -0.012 0.000 1.045 23 D HN 0.936 nan 8.370 nan 0.000 0.426 24 C N -1.132 118.191 119.300 0.039 0.000 2.548 24 C HA 0.568 5.022 4.460 -0.010 0.000 0.297 24 C C 0.562 175.501 174.990 -0.085 0.000 1.422 24 C CA -1.090 57.939 59.018 0.018 0.000 1.785 24 C CB -1.467 26.309 27.740 0.060 0.000 2.593 24 C HN 0.158 nan 8.230 nan 0.000 0.545 25 F N 1.204 121.062 119.950 -0.154 0.000 2.404 25 F HA 0.621 5.143 4.527 -0.008 0.000 0.339 25 F C 0.113 175.705 175.800 -0.346 0.000 1.105 25 F CA -0.213 57.728 58.000 -0.099 0.000 1.087 25 F CB 0.837 39.789 39.000 -0.080 0.000 1.143 25 F HN 0.188 nan 8.300 nan 0.000 0.491 26 Y N 0.776 121.227 120.300 0.252 0.000 2.485 26 Y HA 0.342 4.891 4.550 -0.002 0.000 0.345 26 Y C -0.312 175.751 175.900 0.271 0.000 0.998 26 Y CA -1.130 57.125 58.100 0.259 0.000 1.059 26 Y CB 1.811 40.445 38.460 0.289 0.000 1.234 26 Y HN 0.472 nan 8.280 nan 0.000 0.461 27 E N 1.401 121.740 120.200 0.232 0.000 2.156 27 E HA 0.591 4.935 4.350 -0.010 0.000 0.279 27 E C -0.473 175.754 176.600 -0.621 0.000 0.965 27 E CA -0.516 55.839 56.400 -0.076 0.000 0.789 27 E CB 1.010 30.654 29.700 -0.094 0.000 1.098 27 E HN 0.887 nan 8.360 nan 0.000 0.397 28 G N 3.737 111.858 108.800 -1.132 0.000 2.597 28 G HA2 0.311 4.265 3.960 -0.010 0.000 0.317 28 G HA3 0.311 4.265 3.960 -0.010 0.000 0.317 28 G C -1.996 172.476 174.900 -0.713 0.000 1.230 28 G CA -1.506 42.476 45.100 -1.863 0.000 0.996 28 G HN 0.402 nan 8.290 nan 0.000 0.490 29 P HA -0.140 nan 4.420 nan 0.000 0.217 29 P C 0.791 178.008 177.300 -0.139 0.000 1.158 29 P CA 1.872 64.845 63.100 -0.212 0.000 0.887 29 P CB 0.235 31.864 31.700 -0.118 0.000 0.792 30 N N -3.819 114.834 118.700 -0.077 0.000 2.390 30 N HA 0.158 4.892 4.740 -0.010 0.000 0.259 30 N C -0.734 174.863 175.510 0.144 0.000 1.395 30 N CA -0.443 52.595 53.050 -0.019 0.000 0.852 30 N CB -0.366 38.085 38.487 -0.061 0.000 1.371 30 N HN 0.055 nan 8.380 nan 0.000 0.491 31 F N -0.061 119.863 119.950 -0.043 0.000 2.719 31 F HA 0.652 5.172 4.527 -0.012 0.000 0.309 31 F C -2.192 173.688 175.800 0.133 0.000 1.138 31 F CA -1.132 56.933 58.000 0.108 0.000 0.943 31 F CB 0.955 40.121 39.000 0.277 0.000 1.304 31 F HN -0.121 nan 8.300 nan 0.000 0.445 32 L N 3.753 124.821 121.223 -0.258 0.000 2.333 32 L HA 0.878 5.212 4.340 -0.010 0.000 0.269 32 L C -0.894 175.772 176.870 -0.341 0.000 1.010 32 L CA -0.868 53.897 54.840 -0.125 0.000 0.818 32 L CB 2.110 44.209 42.059 0.066 0.000 1.306 32 L HN 0.559 nan 8.230 nan 0.000 0.430 33 V N -0.127 119.820 119.914 0.054 0.000 3.040 33 V HA 0.650 4.764 4.120 -0.010 0.000 0.312 33 V C -0.438 175.653 176.094 -0.005 0.000 1.115 33 V CA -0.833 61.461 62.300 -0.010 0.000 0.998 33 V CB 1.981 33.845 31.823 0.069 0.000 1.042 33 V HN 0.538 nan 8.190 nan 0.000 0.433 34 I N 2.842 123.334 120.570 -0.130 0.000 2.336 34 I HA 0.356 4.520 4.170 -0.010 0.000 0.292 34 I C -0.045 176.066 176.117 -0.010 0.000 0.991 34 I CA -0.527 60.620 61.300 -0.254 0.000 1.227 34 I CB 1.031 38.834 38.000 -0.329 0.000 1.366 34 I HN 0.782 nan 8.210 nan 0.000 0.466 35 H N 9.318 128.415 119.070 0.045 0.000 2.955 35 H HA 0.152 4.700 4.556 -0.013 0.000 0.290 35 H C -1.830 173.500 175.328 0.003 0.000 1.047 35 H CA -1.925 54.138 56.048 0.025 0.000 1.484 35 H CB 1.412 31.226 29.762 0.086 0.000 1.501 35 H HN 0.368 nan 8.280 nan 0.000 0.521 36 P HA -0.056 nan 4.420 nan 0.000 0.229 36 P C 0.405 177.802 177.300 0.160 0.000 1.160 36 P CA 0.628 63.786 63.100 0.096 0.000 0.777 36 P CB 0.705 32.407 31.700 0.005 0.000 0.814 37 D N 0.136 120.726 120.400 0.316 0.000 2.333 37 D HA -0.026 4.608 4.640 -0.010 0.000 0.208 37 D C 1.642 177.993 176.300 0.085 0.000 0.984 37 D CA 0.748 54.856 54.000 0.180 0.000 0.873 37 D CB 0.093 41.003 40.800 0.183 0.000 0.935 37 D HN 0.397 nan 8.370 nan 0.000 0.521 38 E N -0.181 120.069 120.200 0.084 0.000 2.389 38 E HA 0.054 4.398 4.350 -0.010 0.000 0.199 38 E C 0.754 177.381 176.600 0.046 0.000 0.978 38 E CA -0.192 56.215 56.400 0.012 0.000 0.912 38 E CB 0.499 30.176 29.700 -0.038 0.000 0.907 38 E HN 0.035 nan 8.360 nan 0.000 0.494 39 C N 2.196 121.541 119.300 0.075 0.000 2.642 39 C HA 0.080 4.534 4.460 -0.010 0.000 0.420 39 C C 1.557 176.587 174.990 0.067 0.000 1.349 39 C CA -0.278 58.777 59.018 0.062 0.000 1.821 39 C CB -0.558 27.235 27.740 0.088 0.000 2.637 39 C HN 0.484 nan 8.230 nan 0.000 0.605 40 I N 1.500 122.100 120.570 0.050 0.000 3.914 40 I HA 0.305 4.469 4.170 -0.010 0.000 0.333 40 I C 0.361 176.518 176.117 0.067 0.000 1.449 40 I CA -0.023 61.307 61.300 0.049 0.000 1.135 40 I CB -0.517 37.497 38.000 0.024 0.000 1.073 40 I HN 0.596 nan 8.210 nan 0.000 0.401 41 D N 1.909 122.381 120.400 0.119 0.000 2.737 41 D HA -0.234 4.400 4.640 -0.010 0.000 0.233 41 D C 1.586 177.920 176.300 0.057 0.000 1.155 41 D CA 1.207 55.336 54.000 0.215 0.000 0.667 41 D CB -1.073 39.892 40.800 0.275 0.000 1.060 41 D HN 0.842 nan 8.370 nan 0.000 0.427 42 C N -1.368 117.879 119.300 -0.088 0.000 2.456 42 C HA 0.415 4.869 4.460 -0.010 0.000 0.279 42 C C 2.089 176.953 174.990 -0.210 0.000 1.427 42 C CA 0.954 59.906 59.018 -0.110 0.000 1.778 42 C CB -0.436 27.248 27.740 -0.094 0.000 1.842 42 C HN 0.967 nan 8.230 nan 0.000 0.531 43 A N -0.250 122.240 122.820 -0.550 0.000 3.153 43 A HA -0.210 4.104 4.320 -0.010 0.000 0.265 43 A C 1.123 178.469 177.584 -0.396 0.000 1.212 43 A CA 1.268 52.861 52.037 -0.741 0.000 1.018 43 A CB -2.120 16.771 19.000 -0.182 0.000 1.130 43 A HN 0.645 nan 8.150 nan 0.000 0.873 44 L N -0.115 120.942 121.223 -0.278 0.000 2.131 44 L HA -0.176 4.158 4.340 -0.010 0.000 0.210 44 L C 2.871 179.662 176.870 -0.130 0.000 1.092 44 L CA 2.463 57.211 54.840 -0.153 0.000 0.759 44 L CB -1.252 40.742 42.059 -0.107 0.000 0.903 44 L HN 1.061 nan 8.230 nan 0.000 0.435 45 C N -2.117 117.101 119.300 -0.137 0.000 2.435 45 C HA -0.109 4.345 4.460 -0.010 0.000 0.279 45 C C 2.520 177.486 174.990 -0.041 0.000 1.321 45 C CA 0.327 59.315 59.018 -0.050 0.000 1.752 45 C CB -1.171 26.641 27.740 0.121 0.000 1.959 45 C HN 0.637 nan 8.230 nan 0.000 0.500 46 E N 2.717 122.881 120.200 -0.059 0.000 2.051 46 E HA -0.162 4.182 4.350 -0.010 0.000 0.192 46 E C -0.475 176.101 176.600 -0.041 0.000 0.991 46 E CA 1.769 58.170 56.400 0.001 0.000 0.799 46 E CB -0.758 29.003 29.700 0.102 0.000 0.748 46 E HN 0.479 nan 8.360 nan 0.000 0.449 47 P HA -0.128 nan 4.420 nan 0.000 0.220 47 P C 0.718 177.976 177.300 -0.070 0.000 1.148 47 P CA 1.036 64.104 63.100 -0.054 0.000 0.803 47 P CB 0.050 31.723 31.700 -0.046 0.000 0.782 48 E N -1.050 119.104 120.200 -0.076 0.000 2.285 48 E HA -0.052 4.292 4.350 -0.010 0.000 0.194 48 E C 0.602 177.137 176.600 -0.109 0.000 0.997 48 E CA 0.148 56.492 56.400 -0.094 0.000 0.845 48 E CB -1.065 28.575 29.700 -0.101 0.000 0.782 48 E HN 0.164 nan 8.360 nan 0.000 0.491 49 C N 3.305 122.552 119.300 -0.089 0.000 2.662 49 C HA 0.069 4.524 4.460 -0.010 0.000 0.402 49 C C -1.101 173.805 174.990 -0.141 0.000 1.397 49 C CA -1.478 57.489 59.018 -0.084 0.000 1.575 49 C CB -0.014 27.706 27.740 -0.033 0.000 2.406 49 C HN 0.111 nan 8.230 nan 0.000 0.609 50 P HA -0.056 nan 4.420 nan 0.000 0.218 50 P C 1.140 178.322 177.300 -0.197 0.000 1.149 50 P CA 1.722 64.592 63.100 -0.384 0.000 0.817 50 P CB 0.064 31.220 31.700 -0.907 0.000 0.785 51 A N -0.937 121.858 122.820 -0.042 0.000 2.235 51 A HA -0.067 4.248 4.320 -0.010 0.000 0.208 51 A C 0.763 178.379 177.584 0.054 0.000 1.172 51 A CA 0.306 52.415 52.037 0.121 0.000 0.786 51 A CB -0.890 18.277 19.000 0.279 0.000 0.804 51 A HN 0.037 nan 8.150 nan 0.000 0.479 52 Q N -1.987 117.801 119.800 -0.020 0.000 2.395 52 Q HA -0.289 4.045 4.340 -0.010 0.000 0.326 52 Q C 1.019 176.947 176.000 -0.120 0.000 1.302 52 Q CA 0.788 56.542 55.803 -0.082 0.000 0.949 52 Q CB -2.085 26.612 28.738 -0.068 0.000 1.204 52 Q HN 0.838 nan 8.270 nan 0.000 0.444 53 A N -0.700 122.091 122.820 -0.048 0.000 2.147 53 A HA 0.188 4.502 4.320 -0.010 0.000 0.211 53 A C 0.982 178.538 177.584 -0.046 0.000 1.160 53 A CA 0.054 52.099 52.037 0.013 0.000 0.781 53 A CB 0.476 19.544 19.000 0.114 0.000 0.842 53 A HN 0.398 nan 8.150 nan 0.000 0.475 54 I N -0.166 120.324 120.570 -0.134 0.000 2.440 54 I HA 0.443 4.608 4.170 -0.010 0.000 0.294 54 I C -0.909 175.021 176.117 -0.312 0.000 0.995 54 I CA -0.227 61.061 61.300 -0.020 0.000 1.306 54 I CB 1.133 39.222 38.000 0.148 0.000 1.407 54 I HN 0.125 nan 8.210 nan 0.000 0.501 55 F N 2.651 122.663 119.950 0.103 0.000 2.619 55 F HA 0.267 4.788 4.527 -0.011 0.000 0.308 55 F C 0.343 175.919 175.800 -0.375 0.000 1.097 55 F CA -0.705 57.265 58.000 -0.050 0.000 0.953 55 F CB 1.853 40.813 39.000 -0.066 0.000 1.287 55 F HN 0.242 nan 8.300 nan 0.000 0.446 56 S N 0.957 116.345 115.700 -0.521 0.000 2.560 56 S HA 0.032 4.496 4.470 -0.010 0.000 0.284 56 S C 1.175 175.579 174.600 -0.326 0.000 1.327 56 S CA -0.169 57.465 58.200 -0.943 0.000 1.055 56 S CB 0.518 63.318 63.200 -0.666 0.000 0.868 56 S HN 0.748 nan 8.310 nan 0.000 0.506 57 E N 2.317 122.368 120.200 -0.247 0.000 2.187 57 E HA -0.254 4.090 4.350 -0.010 0.000 0.199 57 E C 1.154 177.705 176.600 -0.082 0.000 1.004 57 E CA 1.911 58.249 56.400 -0.103 0.000 0.813 57 E CB -0.210 29.450 29.700 -0.067 0.000 0.736 57 E HN 0.904 nan 8.360 nan 0.000 0.468 58 D N 0.084 120.430 120.400 -0.091 0.000 2.347 58 D HA -0.088 4.547 4.640 -0.010 0.000 0.213 58 D C 1.154 177.423 176.300 -0.051 0.000 0.985 58 D CA 0.567 54.532 54.000 -0.059 0.000 0.879 58 D CB 0.069 40.842 40.800 -0.045 0.000 0.919 58 D HN 0.151 nan 8.370 nan 0.000 0.526 59 E N 0.134 120.304 120.200 -0.050 0.000 2.538 59 E HA 0.135 4.479 4.350 -0.010 0.000 0.207 59 E C -0.286 176.219 176.600 -0.159 0.000 1.002 59 E CA -0.253 56.132 56.400 -0.026 0.000 0.952 59 E CB 1.185 30.942 29.700 0.096 0.000 1.031 59 E HN 0.082 nan 8.360 nan 0.000 0.476 60 V N 3.870 123.669 119.914 -0.193 0.000 2.557 60 V HA -0.027 4.087 4.120 -0.010 0.000 0.301 60 V C -2.004 173.854 176.094 -0.393 0.000 1.026 60 V CA -0.831 61.239 62.300 -0.383 0.000 1.137 60 V CB -0.032 31.703 31.823 -0.147 0.000 0.917 60 V HN 0.066 nan 8.190 nan 0.000 0.484 61 P HA -0.011 nan 4.420 nan 0.000 0.267 61 P C 0.948 178.154 177.300 -0.156 0.000 1.201 61 P CA -0.001 62.916 63.100 -0.304 0.000 0.775 61 P CB 0.548 32.064 31.700 -0.307 0.000 0.854 62 E N 2.524 122.667 120.200 -0.094 0.000 2.058 62 E HA -0.254 4.090 4.350 -0.010 0.000 0.194 62 E C 0.964 177.547 176.600 -0.029 0.000 0.997 62 E CA 1.815 58.183 56.400 -0.052 0.000 0.801 62 E CB -0.388 29.290 29.700 -0.037 0.000 0.746 62 E HN 0.541 nan 8.360 nan 0.000 0.450 63 D N -0.716 119.672 120.400 -0.020 0.000 2.378 63 D HA -0.153 4.481 4.640 -0.010 0.000 0.227 63 D C 1.333 177.663 176.300 0.050 0.000 1.012 63 D CA 0.424 54.430 54.000 0.010 0.000 0.905 63 D CB -0.250 40.559 40.800 0.016 0.000 0.895 63 D HN 0.285 nan 8.370 nan 0.000 0.532 64 M N -0.184 119.447 119.600 0.052 0.000 2.502 64 M HA 0.109 4.583 4.480 -0.010 0.000 0.351 64 M C 0.961 177.383 176.300 0.204 0.000 1.118 64 M CA -0.287 55.127 55.300 0.190 0.000 0.952 64 M CB 0.981 33.634 32.600 0.088 0.000 1.424 64 M HN -0.186 nan 8.290 nan 0.000 0.529 65 Q N 0.848 120.693 119.800 0.076 0.000 2.291 65 Q HA -0.158 4.177 4.340 -0.010 0.000 0.206 65 Q C 1.178 177.204 176.000 0.042 0.000 0.976 65 Q CA 1.345 57.175 55.803 0.045 0.000 0.875 65 Q CB -0.092 28.646 28.738 0.001 0.000 0.927 65 Q HN 0.569 nan 8.270 nan 0.000 0.450 66 E N 0.115 120.314 120.200 -0.001 0.000 2.160 66 E HA -0.151 4.193 4.350 -0.010 0.000 0.195 66 E C 1.525 178.033 176.600 -0.153 0.000 0.991 66 E CA 0.822 57.141 56.400 -0.135 0.000 0.810 66 E CB -0.749 28.762 29.700 -0.316 0.000 0.742 66 E HN 0.322 nan 8.360 nan 0.000 0.466 67 F N 0.495 120.456 119.950 0.018 0.000 2.333 67 F HA -0.040 4.482 4.527 -0.009 0.000 0.300 67 F C 1.912 177.746 175.800 0.057 0.000 1.083 67 F CA 0.701 58.744 58.000 0.071 0.000 1.395 67 F CB -0.274 38.802 39.000 0.125 0.000 1.056 67 F HN -0.016 nan 8.300 nan 0.000 0.529 68 I N -0.520 120.150 120.570 0.167 0.000 2.163 68 I HA -0.305 3.859 4.170 -0.010 0.000 0.240 68 I C 2.590 178.725 176.117 0.030 0.000 1.081 68 I CA 1.496 62.848 61.300 0.086 0.000 1.353 68 I CB -0.535 37.489 38.000 0.041 0.000 1.054 68 I HN 0.145 nan 8.210 nan 0.000 0.407 69 Q N 1.026 120.821 119.800 -0.009 0.000 2.119 69 Q HA -0.177 4.157 4.340 -0.010 0.000 0.201 69 Q C 2.441 178.401 176.000 -0.067 0.000 0.972 69 Q CA 1.239 57.012 55.803 -0.050 0.000 0.847 69 Q CB 0.071 28.770 28.738 -0.066 0.000 0.903 69 Q HN 0.502 nan 8.270 nan 0.000 0.433 70 L N 0.916 122.100 121.223 -0.065 0.000 2.012 70 L HA -0.252 4.082 4.340 -0.010 0.000 0.210 70 L C 2.091 178.949 176.870 -0.019 0.000 1.073 70 L CA 1.566 56.363 54.840 -0.071 0.000 0.748 70 L CB -0.609 41.390 42.059 -0.099 0.000 0.891 70 L HN 0.454 nan 8.230 nan 0.000 0.431 71 N N -0.466 118.277 118.700 0.072 0.000 2.104 71 N HA -0.192 4.542 4.740 -0.010 0.000 0.190 71 N C 1.783 177.227 175.510 -0.111 0.000 1.024 71 N CA 1.303 54.373 53.050 0.033 0.000 0.853 71 N CB -0.005 38.527 38.487 0.075 0.000 1.008 71 N HN 0.363 nan 8.380 nan 0.000 0.424 72 A N 1.967 124.709 122.820 -0.129 0.000 1.877 72 A HA -0.152 4.162 4.320 -0.010 0.000 0.216 72 A C 2.075 179.503 177.584 -0.261 0.000 1.186 72 A CA 1.204 53.109 52.037 -0.220 0.000 0.620 72 A CB -0.264 18.646 19.000 -0.150 0.000 0.822 72 A HN 0.233 nan 8.150 nan 0.000 0.443 73 E N 0.146 120.222 120.200 -0.206 0.000 2.028 73 E HA -0.133 4.211 4.350 -0.010 0.000 0.191 73 E C 2.076 178.505 176.600 -0.287 0.000 0.988 73 E CA 1.129 57.400 56.400 -0.215 0.000 0.799 73 E CB -0.490 29.097 29.700 -0.190 0.000 0.755 73 E HN 0.649 nan 8.360 nan 0.000 0.447 74 L N 0.605 121.616 121.223 -0.354 0.000 2.217 74 L HA -0.031 4.303 4.340 -0.010 0.000 0.211 74 L C 2.498 179.085 176.870 -0.471 0.000 1.107 74 L CA 0.618 55.104 54.840 -0.589 0.000 0.783 74 L CB -0.457 41.081 42.059 -0.868 0.000 0.919 74 L HN 0.056 nan 8.230 nan 0.000 0.442 75 A N -0.257 122.363 122.820 -0.333 0.000 2.070 75 A HA -0.159 4.156 4.320 -0.010 0.000 0.220 75 A C 2.085 179.393 177.584 -0.461 0.000 1.159 75 A CA 1.230 53.045 52.037 -0.369 0.000 0.656 75 A CB -0.205 18.525 19.000 -0.451 0.000 0.800 75 A HN 0.341 nan 8.150 nan 0.000 0.453 76 E N -0.387 119.615 120.200 -0.330 0.000 2.371 76 E HA -0.048 4.296 4.350 -0.010 0.000 0.194 76 E C 1.938 178.457 176.600 -0.135 0.000 1.012 76 E CA 1.425 57.700 56.400 -0.208 0.000 0.860 76 E CB -0.040 29.562 29.700 -0.163 0.000 0.811 76 E HN 0.683 nan 8.360 nan 0.000 0.502 77 V N -3.819 116.008 119.914 -0.146 0.000 3.455 77 V HA 0.214 4.328 4.120 -0.010 0.000 0.250 77 V C 0.736 176.928 176.094 0.163 0.000 1.230 77 V CA -0.358 61.918 62.300 -0.039 0.000 1.105 77 V CB -0.149 31.604 31.823 -0.116 0.000 0.850 77 V HN -0.050 nan 8.190 nan 0.000 0.461 78 W N 2.612 123.940 121.300 0.046 0.000 2.237 78 W HA 0.571 5.228 4.660 -0.004 0.000 0.335 78 W C -2.236 174.414 176.519 0.218 0.000 1.230 78 W CA -2.747 54.672 57.345 0.124 0.000 1.253 78 W CB -0.203 29.354 29.460 0.161 0.000 1.129 78 W HN 0.098 nan 8.180 nan 0.000 0.590 79 P HA -0.030 nan 4.420 nan 0.000 0.271 79 P C -0.172 177.337 177.300 0.349 0.000 1.218 79 P CA -0.123 63.174 63.100 0.328 0.000 0.780 79 P CB 0.874 32.673 31.700 0.164 0.000 0.901 80 N N 1.666 120.490 118.700 0.208 0.000 2.492 80 N HA 0.140 4.874 4.740 -0.010 0.000 0.260 80 N C -0.460 174.967 175.510 -0.138 0.000 1.215 80 N CA -0.305 52.594 53.050 -0.252 0.000 0.923 80 N CB 0.283 38.650 38.487 -0.199 0.000 1.092 80 N HN 0.418 nan 8.380 nan 0.000 0.448 81 I N 2.520 122.987 120.570 -0.171 0.000 2.436 81 I HA 0.180 4.344 4.170 -0.010 0.000 0.289 81 I C 0.658 176.724 176.117 -0.084 0.000 1.010 81 I CA -0.344 60.906 61.300 -0.083 0.000 1.098 81 I CB 1.515 39.483 38.000 -0.053 0.000 1.266 81 I HN 0.678 nan 8.210 nan 0.000 0.434 82 T N 1.595 116.108 114.554 -0.068 0.000 3.040 82 T HA 0.401 4.745 4.350 -0.010 0.000 0.266 82 T C 0.243 174.907 174.700 -0.060 0.000 1.005 82 T CA -0.220 61.845 62.100 -0.058 0.000 0.906 82 T CB 0.063 68.904 68.868 -0.046 0.000 1.082 82 T HN 0.592 nan 8.240 nan 0.000 0.531 83 E N 1.146 121.308 120.200 -0.063 0.000 2.293 83 E HA 0.386 4.730 4.350 -0.010 0.000 0.270 83 E C -1.005 175.552 176.600 -0.071 0.000 0.879 83 E CA -0.966 55.398 56.400 -0.060 0.000 0.756 83 E CB 2.511 32.184 29.700 -0.045 0.000 1.208 83 E HN 0.113 nan 8.360 nan 0.000 0.428 84 K N 2.703 123.060 120.400 -0.072 0.000 2.380 84 K HA 0.040 4.354 4.320 -0.010 0.000 0.267 84 K C -0.224 176.345 176.600 -0.052 0.000 0.990 84 K CA 0.394 56.638 56.287 -0.072 0.000 0.946 84 K CB 0.574 33.036 32.500 -0.063 0.000 0.937 84 K HN 0.553 nan 8.250 nan 0.000 0.491 85 K N 1.790 122.163 120.400 -0.044 0.000 2.283 85 K HA 0.277 4.591 4.320 -0.010 0.000 0.257 85 K C -1.002 175.585 176.600 -0.021 0.000 1.066 85 K CA -0.931 55.335 56.287 -0.034 0.000 0.891 85 K CB 0.747 33.222 32.500 -0.041 0.000 1.438 85 K HN 0.429 nan 8.250 nan 0.000 0.464 86 D N 1.932 122.322 120.400 -0.017 0.000 2.399 86 D HA 0.183 4.817 4.640 -0.010 0.000 0.241 86 D C -2.034 174.259 176.300 -0.012 0.000 1.133 86 D CA -0.707 53.291 54.000 -0.005 0.000 0.890 86 D CB 0.942 41.739 40.800 -0.007 0.000 1.201 86 D HN 0.238 nan 8.370 nan 0.000 0.432 87 P HA 0.001 nan 4.420 nan 0.000 0.270 87 P C -0.051 177.193 177.300 -0.093 0.000 1.221 87 P CA -0.087 62.970 63.100 -0.071 0.000 0.788 87 P CB 0.596 32.256 31.700 -0.065 0.000 0.904 88 L N 3.216 124.354 121.223 -0.141 0.000 2.461 88 L HA 0.089 4.423 4.340 -0.010 0.000 0.272 88 L C -0.739 176.094 176.870 -0.061 0.000 1.197 88 L CA -1.204 53.580 54.840 -0.094 0.000 0.836 88 L CB 0.049 42.041 42.059 -0.112 0.000 1.105 88 L HN 0.434 nan 8.230 nan 0.000 0.477 89 P HA -0.209 nan 4.420 nan 0.000 0.216 89 P C 0.295 177.608 177.300 0.021 0.000 1.154 89 P CA 1.540 64.641 63.100 0.001 0.000 0.865 89 P CB 0.189 31.895 31.700 0.009 0.000 0.789 90 D N -1.420 119.011 120.400 0.051 0.000 2.395 90 D HA 0.283 4.917 4.640 -0.010 0.000 0.226 90 D C 1.800 178.185 176.300 0.142 0.000 1.146 90 D CA 0.049 54.114 54.000 0.109 0.000 0.830 90 D CB -0.261 40.655 40.800 0.193 0.000 0.958 90 D HN 0.029 nan 8.370 nan 0.000 0.501 91 A N 0.516 123.346 122.820 0.016 0.000 1.917 91 A HA -0.270 4.044 4.320 -0.010 0.000 0.219 91 A C 2.020 179.623 177.584 0.033 0.000 1.182 91 A CA 1.454 53.435 52.037 -0.093 0.000 0.633 91 A CB -0.206 18.534 19.000 -0.434 0.000 0.819 91 A HN 0.085 nan 8.150 nan 0.000 0.448 92 E N 0.535 120.785 120.200 0.083 0.000 2.077 92 E HA -0.140 4.205 4.350 -0.010 0.000 0.193 92 E C 1.600 178.245 176.600 0.073 0.000 0.989 92 E CA 1.402 57.874 56.400 0.120 0.000 0.800 92 E CB -0.333 29.421 29.700 0.091 0.000 0.746 92 E HN 0.636 nan 8.360 nan 0.000 0.452 93 D N -1.011 119.397 120.400 0.013 0.000 2.144 93 D HA -0.140 4.494 4.640 -0.010 0.000 0.200 93 D C 1.460 177.663 176.300 -0.162 0.000 0.978 93 D CA 0.766 54.689 54.000 -0.129 0.000 0.833 93 D CB -0.443 40.200 40.800 -0.263 0.000 0.961 93 D HN 0.346 nan 8.370 nan 0.000 0.470 94 W N 1.247 122.532 121.300 -0.025 0.000 3.047 94 W HA 0.034 4.689 4.660 -0.007 0.000 0.250 94 W C 0.607 177.133 176.519 0.011 0.000 1.314 94 W CA -0.552 56.776 57.345 -0.027 0.000 1.540 94 W CB 0.193 29.614 29.460 -0.065 0.000 1.127 94 W HN -0.225 nan 8.180 nan 0.000 0.679 95 D N 0.260 120.796 120.400 0.227 0.000 2.346 95 D HA 0.211 4.845 4.640 -0.010 0.000 0.260 95 D C 1.231 177.623 176.300 0.153 0.000 1.252 95 D CA 1.582 55.706 54.000 0.206 0.000 0.895 95 D CB 0.619 41.561 40.800 0.236 0.000 1.097 95 D HN 0.294 nan 8.370 nan 0.000 0.489 96 G N 2.627 111.518 108.800 0.151 0.000 2.218 96 G HA2 -0.229 3.725 3.960 -0.010 0.000 0.216 96 G HA3 -0.229 3.725 3.960 -0.010 0.000 0.216 96 G C 0.399 175.369 174.900 0.117 0.000 0.994 96 G CA 0.048 45.218 45.100 0.116 0.000 0.637 96 G HN 0.559 nan 8.290 nan 0.000 0.505 97 V N 3.334 123.339 119.914 0.152 0.000 2.637 97 V HA 0.454 4.568 4.120 -0.010 0.000 0.296 97 V C 0.913 177.115 176.094 0.180 0.000 1.046 97 V CA 0.304 62.703 62.300 0.165 0.000 1.066 97 V CB 1.619 33.596 31.823 0.256 0.000 0.968 97 V HN 0.544 nan 8.190 nan 0.000 0.483 98 K N 3.736 124.227 120.400 0.152 0.000 2.123 98 K HA 0.524 4.838 4.320 -0.010 0.000 0.248 98 K C 0.600 177.297 176.600 0.161 0.000 0.969 98 K CA 0.312 56.683 56.287 0.140 0.000 0.882 98 K CB 1.468 34.030 32.500 0.104 0.000 1.080 98 K HN 1.087 nan 8.250 nan 0.000 0.441 99 G N 2.504 111.391 108.800 0.145 0.000 2.176 99 G HA2 -0.264 3.690 3.960 -0.010 0.000 0.252 99 G HA3 -0.264 3.690 3.960 -0.010 0.000 0.252 99 G C 0.372 175.376 174.900 0.173 0.000 1.024 99 G CA 0.673 45.856 45.100 0.138 0.000 0.755 99 G HN 0.753 nan 8.290 nan 0.000 0.507 100 K N -0.879 119.640 120.400 0.198 0.000 2.486 100 K HA 0.209 4.523 4.320 -0.010 0.000 0.194 100 K C 2.360 179.039 176.600 0.133 0.000 1.033 100 K CA 0.575 57.001 56.287 0.232 0.000 1.004 100 K CB 0.034 32.615 32.500 0.136 0.000 0.798 100 K HN 0.369 nan 8.250 nan 0.000 0.495 101 L N 2.322 123.599 121.223 0.090 0.000 2.127 101 L HA -0.225 4.109 4.340 -0.010 0.000 0.211 101 L C 2.296 179.120 176.870 -0.076 0.000 1.089 101 L CA 1.719 56.557 54.840 -0.003 0.000 0.757 101 L CB -0.414 41.629 42.059 -0.026 0.000 0.899 101 L HN 0.236 nan 8.230 nan 0.000 0.434 102 Q N -2.267 117.469 119.800 -0.107 0.000 2.439 102 Q HA -0.212 4.122 4.340 -0.010 0.000 0.211 102 Q C 0.997 176.802 176.000 -0.325 0.000 0.978 102 Q CA 1.917 57.590 55.803 -0.217 0.000 0.897 102 Q CB -0.550 28.032 28.738 -0.261 0.000 0.956 102 Q HN 0.614 nan 8.270 nan 0.000 0.483 103 H N -0.321 118.703 119.070 -0.078 0.000 2.586 103 H HA 0.237 4.787 4.556 -0.010 0.000 0.273 103 H C -0.325 174.936 175.328 -0.111 0.000 0.997 103 H CA -0.644 55.334 56.048 -0.117 0.000 1.177 103 H CB 0.547 30.169 29.762 -0.233 0.000 1.471 103 H HN 0.141 nan 8.280 nan 0.000 0.538 104 L N 2.001 123.213 121.223 -0.018 0.000 2.453 104 L HA 0.119 4.453 4.340 -0.010 0.000 0.272 104 L C -0.181 176.719 176.870 0.051 0.000 1.182 104 L CA 0.120 54.957 54.840 -0.005 0.000 0.858 104 L CB 0.615 42.635 42.059 -0.066 0.000 1.120 104 L HN 0.143 nan 8.230 nan 0.000 0.474 105 E N 3.262 123.529 120.200 0.110 0.000 2.187 105 E HA 0.418 4.762 4.350 -0.010 0.000 0.268 105 E C -0.831 175.927 176.600 0.264 0.000 0.896 105 E CA -0.951 55.522 56.400 0.122 0.000 0.766 105 E CB 1.795 31.534 29.700 0.065 0.000 1.142 105 E HN 0.514 nan 8.360 nan 0.000 0.408 106 R N 0.000 120.655 120.500 0.259 0.000 2.786 106 R HA 0.000 4.334 4.340 -0.010 0.000 0.208 106 R CA 0.000 56.338 56.100 0.396 0.000 0.921 106 R CB 0.000 30.423 30.300 0.204 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535