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 1d3w_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFVVTDNCIK CKYTECVEVC 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 0.000 177.686 177.584 0.170 0.000 1.274 1 A CA 0.000 52.134 52.037 0.161 0.000 0.836 1 A CB 0.000 19.051 19.000 0.085 0.000 0.831 2 F N -0.652 119.305 119.950 0.012 0.000 2.408 2 F HA 0.705 nan 4.527 nan 0.000 0.325 2 F C -0.449 175.373 175.800 0.037 0.000 1.082 2 F CA -0.768 57.253 58.000 0.035 0.000 1.032 2 F CB 2.717 41.733 39.000 0.025 0.000 1.259 2 F HN -0.788 7.741 8.300 0.381 0.000 0.503 3 V N 1.419 121.450 119.914 0.195 0.000 2.760 3 V HA 0.265 nan 4.120 nan 0.000 0.309 3 V C -1.508 174.728 176.094 0.238 0.000 1.077 3 V CA -1.113 61.297 62.300 0.184 0.000 0.910 3 V CB 3.132 35.051 31.823 0.159 0.000 1.008 3 V HN 0.916 9.227 8.190 0.201 0.000 0.424 4 V N 8.515 128.559 119.914 0.218 0.000 2.432 4 V HA 0.435 nan 4.120 nan 0.000 0.271 4 V C -0.578 175.677 176.094 0.270 0.000 1.046 4 V CA -0.256 62.170 62.300 0.211 0.000 0.945 4 V CB -0.889 30.961 31.823 0.045 0.000 0.992 4 V HN 0.243 8.892 8.190 0.189 -0.346 0.471 5 T N 1.739 116.361 114.554 0.114 0.000 2.864 5 T HA 0.427 nan 4.350 nan 0.000 0.276 5 T C 0.549 174.876 174.700 -0.622 0.000 1.006 5 T CA -2.069 59.758 62.100 -0.456 0.000 0.970 5 T CB 2.991 71.724 68.868 -0.226 0.000 1.420 5 T HN 0.249 8.476 8.240 0.175 0.118 0.601 6 D N 1.499 121.222 120.400 -1.129 0.000 2.126 6 D HA -0.425 nan 4.640 nan 0.000 0.190 6 D C 1.470 177.747 176.300 -0.039 0.000 1.001 6 D CA 4.216 57.938 54.000 -0.463 0.000 0.841 6 D CB -0.028 40.679 40.800 -0.154 0.000 0.949 6 D HN 0.017 7.639 8.370 -1.246 0.000 0.446 7 N N -0.626 118.098 118.700 0.040 0.000 2.430 7 N HA -0.187 nan 4.740 nan 0.000 0.186 7 N C 2.357 177.968 175.510 0.169 0.000 1.032 7 N CA 2.034 55.161 53.050 0.128 0.000 0.893 7 N CB -0.028 38.544 38.487 0.142 0.000 0.957 7 N HN 0.153 8.544 8.380 0.018 0.000 0.442 8 C N -0.884 118.549 119.300 0.222 0.000 2.440 8 C HA -0.182 nan 4.460 nan 0.000 0.278 8 C C 0.158 175.311 174.990 0.272 0.000 1.295 8 C CA 0.761 59.949 59.018 0.283 0.000 1.738 8 C CB -0.798 27.183 27.740 0.401 0.000 1.987 8 C HN -0.562 7.758 8.230 0.220 0.043 0.492 9 I N 0.828 121.558 120.570 0.266 0.000 2.752 9 I HA -0.485 nan 4.170 nan 0.000 0.289 9 I C 0.022 176.108 176.117 -0.051 0.000 1.197 9 I CA 2.512 63.873 61.300 0.101 0.000 1.432 9 I CB -0.558 37.419 38.000 -0.040 0.000 1.359 9 I HN -0.358 7.976 8.210 0.235 0.018 0.571 10 K N 1.701 122.002 120.400 -0.165 0.000 3.553 10 K HA -0.438 nan 4.320 nan 0.000 0.303 10 K C -0.718 175.763 176.600 -0.200 0.000 1.327 10 K CA 2.453 58.522 56.287 -0.363 0.000 0.983 10 K CB -2.445 29.564 32.500 -0.819 0.000 1.275 10 K HN 0.541 8.732 8.250 -0.099 0.000 0.453 11 C N -2.266 116.940 119.300 -0.157 0.000 2.463 11 C HA 0.137 nan 4.460 nan 0.000 0.322 11 C C -0.808 173.915 174.990 -0.444 0.000 1.556 11 C CA 0.567 59.371 59.018 -0.358 0.000 2.225 11 C CB 2.729 30.269 27.740 -0.332 0.000 1.995 11 C HN -0.023 7.961 8.230 -0.083 0.196 0.678 12 K N 0.991 121.249 120.400 -0.236 0.000 3.730 12 K HA -0.431 nan 4.320 nan 0.000 0.276 12 K C -0.609 175.883 176.600 -0.181 0.000 0.904 12 K CA 1.177 57.382 56.287 -0.138 0.000 0.741 12 K CB -1.177 31.267 32.500 -0.094 0.000 1.542 12 K HN 0.059 8.241 8.250 -0.113 0.000 0.446 13 Y N -1.753 118.536 120.300 -0.019 0.000 2.293 13 Y HA -0.295 nan 4.550 nan 0.000 0.291 13 Y C 0.798 176.653 175.900 -0.074 0.000 1.137 13 Y CA 1.917 59.994 58.100 -0.037 0.000 1.202 13 Y CB -0.005 38.436 38.460 -0.032 0.000 0.990 13 Y HN 0.085 8.323 8.280 -0.071 0.000 0.537 14 T N -9.175 105.398 114.554 0.032 0.000 5.334 14 T HA -0.391 nan 4.350 nan 0.000 0.288 14 T C 0.942 175.571 174.700 -0.118 0.000 1.733 14 T CA 0.830 62.875 62.100 -0.093 0.000 2.925 14 T CB -1.687 67.122 68.868 -0.097 0.000 1.649 14 T HN 0.367 8.594 8.240 0.039 0.036 1.007 15 E N 0.493 120.656 120.200 -0.062 0.000 2.268 15 E HA -0.129 nan 4.350 nan 0.000 0.195 15 E C 0.547 177.050 176.600 -0.162 0.000 0.995 15 E CA 2.007 58.352 56.400 -0.092 0.000 0.836 15 E CB -0.727 28.927 29.700 -0.077 0.000 0.763 15 E HN 0.164 8.479 8.360 0.027 0.062 0.491 16 C N -5.269 113.879 119.300 -0.253 0.000 2.450 16 C HA 0.129 nan 4.460 nan 0.000 0.279 16 C C 1.815 176.457 174.990 -0.580 0.000 1.335 16 C CA 1.120 59.911 59.018 -0.378 0.000 1.749 16 C CB -1.318 26.140 27.740 -0.469 0.000 1.963 16 C HN 0.047 8.086 8.230 -0.234 0.051 0.501 17 V N -2.438 117.079 119.914 -0.663 0.000 2.515 17 V HA -0.263 nan 4.120 nan 0.000 0.250 17 V C 2.293 178.273 176.094 -0.190 0.000 1.058 17 V CA 3.229 65.224 62.300 -0.507 0.000 1.064 17 V CB -0.728 30.864 31.823 -0.385 0.000 0.675 17 V HN -0.620 7.238 8.190 -0.553 0.000 0.461 18 E N -0.339 119.770 120.200 -0.151 0.000 2.150 18 E HA -0.238 nan 4.350 nan 0.000 0.193 18 E C 1.486 178.054 176.600 -0.052 0.000 0.985 18 E CA 2.558 58.908 56.400 -0.083 0.000 0.814 18 E CB -0.726 28.929 29.700 -0.075 0.000 0.752 18 E HN 0.183 8.435 8.360 -0.180 0.000 0.466 19 V N -2.401 117.481 119.914 -0.054 0.000 3.306 19 V HA -0.057 nan 4.120 nan 0.000 0.264 19 V C -0.157 175.942 176.094 0.008 0.000 1.149 19 V CA -0.219 62.065 62.300 -0.027 0.000 1.143 19 V CB 0.109 31.910 31.823 -0.037 0.000 0.767 19 V HN -0.319 7.822 8.190 -0.082 0.000 0.476 20 C N 2.452 121.785 119.300 0.055 0.000 2.663 20 C HA 0.302 nan 4.460 nan 0.000 0.398 20 C C 0.825 175.847 174.990 0.053 0.000 1.356 20 C CA -2.888 56.200 59.018 0.117 0.000 1.629 20 C CB -0.885 27.038 27.740 0.305 0.000 2.402 20 C HN -0.472 7.625 8.230 0.033 0.153 0.598 21 P HA -0.138 nan 4.420 nan 0.000 0.218 21 P C -0.493 176.814 177.300 0.011 0.000 1.149 21 P CA 2.211 65.316 63.100 0.008 0.000 0.817 21 P CB -0.086 31.611 31.700 -0.005 0.000 0.785 22 V N -8.477 111.447 119.914 0.017 0.000 3.376 22 V HA 0.259 nan 4.120 nan 0.000 0.313 22 V C -0.546 175.561 176.094 0.020 0.000 1.393 22 V CA -1.311 60.997 62.300 0.013 0.000 1.125 22 V CB -0.462 31.364 31.823 0.005 0.000 1.037 22 V HN -0.435 7.744 8.190 0.022 0.025 0.440 23 D N 0.362 120.787 120.400 0.041 0.000 2.735 23 D HA -0.290 nan 4.640 nan 0.000 0.235 23 D C 0.185 176.491 176.300 0.009 0.000 1.175 23 D CA 0.920 54.944 54.000 0.039 0.000 0.683 23 D CB -1.924 38.872 40.800 -0.006 0.000 1.008 23 D HN -0.004 8.338 8.370 0.052 0.059 0.416 24 C N -6.973 112.350 119.300 0.038 0.000 2.668 24 C HA 0.237 nan 4.460 nan 0.000 0.301 24 C C -0.553 174.456 174.990 0.030 0.000 1.351 24 C CA -2.174 56.884 59.018 0.067 0.000 1.757 24 C CB 0.167 27.946 27.740 0.065 0.000 2.179 24 C HN -0.491 7.776 8.230 0.062 0.000 0.586 25 F N 1.131 121.024 119.950 -0.095 0.000 2.385 25 F HA 0.551 nan 4.527 nan 0.000 0.336 25 F C -1.282 174.321 175.800 -0.327 0.000 1.100 25 F CA -0.614 57.358 58.000 -0.047 0.000 1.116 25 F CB 1.955 40.921 39.000 -0.057 0.000 1.166 25 F HN -0.486 7.846 8.300 0.166 0.067 0.511 26 Y N 1.995 122.474 120.300 0.298 0.000 2.425 26 Y HA 0.452 nan 4.550 nan 0.000 0.344 26 Y C -1.856 174.230 175.900 0.310 0.000 0.969 26 Y CA -1.637 56.636 58.100 0.288 0.000 1.052 26 Y CB 3.440 42.088 38.460 0.312 0.000 1.215 26 Y HN 0.840 9.430 8.280 0.516 0.000 0.451 27 E N 2.912 123.250 120.200 0.230 0.000 2.179 27 E HA 0.739 nan 4.350 nan 0.000 0.275 27 E C -0.901 175.304 176.600 -0.657 0.000 0.945 27 E CA -1.958 54.400 56.400 -0.071 0.000 0.792 27 E CB 2.204 31.831 29.700 -0.122 0.000 1.125 27 E HN 0.654 9.137 8.360 0.205 0.000 0.397 28 G N 1.891 109.949 108.800 -1.237 0.000 2.597 28 G HA2 0.518 nan 3.960 nan 0.000 0.317 28 G HA3 0.518 nan 3.960 nan 0.000 0.317 28 G C -1.680 172.764 174.900 -0.761 0.000 1.230 28 G CA -2.674 41.188 45.100 -2.064 0.000 0.996 28 G HN 0.585 8.436 8.290 -0.731 0.000 0.490 29 P HA -0.231 nan 4.420 nan 0.000 0.217 29 P C -1.216 175.989 177.300 -0.159 0.000 1.148 29 P CA 2.382 65.342 63.100 -0.234 0.000 0.828 29 P CB 0.508 32.127 31.700 -0.135 0.000 0.783 30 N N -6.287 112.350 118.700 -0.105 0.000 2.471 30 N HA 0.018 nan 4.740 nan 0.000 0.270 30 N C -2.085 173.510 175.510 0.141 0.000 1.490 30 N CA -1.398 51.631 53.050 -0.035 0.000 0.850 30 N CB 0.545 38.987 38.487 -0.075 0.000 1.411 30 N HN 0.006 8.290 8.380 -0.111 0.030 0.488 31 F N -0.856 119.054 119.950 -0.067 0.000 2.744 31 F HA 0.417 nan 4.527 nan 0.000 0.311 31 F C -3.165 172.723 175.800 0.146 0.000 1.144 31 F CA 0.286 58.348 58.000 0.103 0.000 0.938 31 F CB 3.117 42.294 39.000 0.295 0.000 1.292 31 F HN -0.777 7.522 8.300 -0.002 0.000 0.444 32 L N 2.233 123.211 121.223 -0.409 0.000 2.354 32 L HA 0.807 nan 4.340 nan 0.000 0.264 32 L C -1.625 175.024 176.870 -0.367 0.000 1.008 32 L CA -1.238 53.504 54.840 -0.163 0.000 0.819 32 L CB 3.638 45.695 42.059 -0.003 0.000 1.339 32 L HN -0.360 7.463 8.230 -0.678 0.000 0.420 33 V N -3.290 116.685 119.914 0.102 0.000 3.040 33 V HA 0.740 nan 4.120 nan 0.000 0.312 33 V C -1.944 174.226 176.094 0.128 0.000 1.115 33 V CA -2.955 59.382 62.300 0.062 0.000 0.998 33 V CB 3.843 35.727 31.823 0.102 0.000 1.042 33 V HN 0.856 9.250 8.190 0.340 0.000 0.433 34 I N 0.670 121.239 120.570 -0.002 0.000 2.377 34 I HA 0.346 nan 4.170 nan 0.000 0.293 34 I C -0.881 175.246 176.117 0.018 0.000 0.987 34 I CA -0.836 60.383 61.300 -0.135 0.000 1.185 34 I CB 1.925 39.786 38.000 -0.233 0.000 1.341 34 I HN 0.302 8.923 8.210 0.020 -0.399 0.455 35 H N 9.314 128.399 119.070 0.026 0.000 2.944 35 H HA 0.225 nan 4.556 nan 0.000 0.278 35 H C -0.310 175.009 175.328 -0.014 0.000 1.083 35 H CA -0.844 55.198 56.048 -0.011 0.000 1.479 35 H CB 1.599 31.380 29.762 0.030 0.000 1.486 35 H HN 0.389 8.827 8.280 0.263 0.000 0.493 36 P HA -0.206 nan 4.420 nan 0.000 0.216 36 P C -0.242 177.155 177.300 0.162 0.000 1.150 36 P CA 2.358 65.511 63.100 0.088 0.000 0.843 36 P CB 0.143 31.842 31.700 -0.001 0.000 0.787 37 D N -2.578 118.004 120.400 0.304 0.000 2.289 37 D HA -0.033 nan 4.640 nan 0.000 0.207 37 D C 1.186 177.535 176.300 0.081 0.000 0.966 37 D CA 1.584 55.689 54.000 0.176 0.000 0.868 37 D CB 0.053 40.962 40.800 0.182 0.000 0.943 37 D HN -0.425 8.264 8.370 0.569 0.023 0.514 38 E N -1.353 118.885 120.200 0.065 0.000 2.140 38 E HA -0.055 nan 4.350 nan 0.000 0.191 38 E C 0.390 177.005 176.600 0.024 0.000 0.973 38 E CA 0.320 56.705 56.400 -0.025 0.000 0.829 38 E CB 0.714 30.352 29.700 -0.102 0.000 0.781 38 E HN -0.447 8.023 8.360 0.243 0.036 0.466 39 C N 0.373 119.707 119.300 0.057 0.000 2.590 39 C HA -0.141 nan 4.460 nan 0.000 0.411 39 C C 0.746 175.766 174.990 0.049 0.000 1.420 39 C CA 1.245 60.286 59.018 0.037 0.000 1.643 39 C CB 0.058 27.833 27.740 0.058 0.000 2.528 39 C HN -0.329 7.964 8.230 0.104 0.000 0.606 40 I N 2.250 122.837 120.570 0.027 0.000 3.904 40 I HA 0.288 nan 4.170 nan 0.000 0.333 40 I C -0.632 175.515 176.117 0.049 0.000 1.361 40 I CA -0.312 61.008 61.300 0.033 0.000 1.116 40 I CB -0.010 37.998 38.000 0.013 0.000 1.028 40 I HN 0.163 8.374 8.210 0.003 0.000 0.398 41 D N -0.039 120.411 120.400 0.082 0.000 2.723 41 D HA -0.356 nan 4.640 nan 0.000 0.236 41 D C 0.591 176.887 176.300 -0.007 0.000 1.138 41 D CA 1.475 55.570 54.000 0.159 0.000 0.676 41 D CB -2.113 38.843 40.800 0.261 0.000 1.069 41 D HN 0.019 8.368 8.370 0.085 0.073 0.430 42 C N -5.029 114.189 119.300 -0.137 0.000 2.500 42 C HA 0.073 nan 4.460 nan 0.000 0.273 42 C C 1.045 175.887 174.990 -0.247 0.000 1.428 42 C CA -0.352 58.585 59.018 -0.134 0.000 1.766 42 C CB -0.613 27.068 27.740 -0.099 0.000 1.817 42 C HN 0.205 8.339 8.230 -0.140 0.013 0.543 43 A N -0.638 121.812 122.820 -0.618 0.000 3.420 43 A HA -0.404 nan 4.320 nan 0.000 0.269 43 A C 0.559 177.903 177.584 -0.400 0.000 1.122 43 A CA 1.780 53.335 52.037 -0.804 0.000 1.023 43 A CB -1.564 17.307 19.000 -0.216 0.000 1.099 43 A HN 0.119 7.713 8.150 -0.816 0.067 0.860 44 L N -1.471 119.594 121.223 -0.264 0.000 2.127 44 L HA -0.277 nan 4.340 nan 0.000 0.211 44 L C 1.120 177.932 176.870 -0.097 0.000 1.089 44 L CA 2.378 57.138 54.840 -0.134 0.000 0.757 44 L CB -0.930 41.078 42.059 -0.086 0.000 0.899 44 L HN -0.374 7.607 8.230 -0.278 0.082 0.434 45 C N -6.082 113.162 119.300 -0.092 0.000 2.464 45 C HA -0.114 nan 4.460 nan 0.000 0.278 45 C C 1.324 176.317 174.990 0.005 0.000 1.375 45 C CA 0.250 59.274 59.018 0.011 0.000 1.761 45 C CB -0.975 26.900 27.740 0.224 0.000 1.944 45 C HN 0.083 8.188 8.230 -0.169 0.023 0.509 46 E N 2.301 122.489 120.200 -0.021 0.000 2.070 46 E HA -0.218 nan 4.350 nan 0.000 0.197 46 E C -0.160 176.425 176.600 -0.024 0.000 1.004 46 E CA 3.612 60.026 56.400 0.023 0.000 0.805 46 E CB -2.097 27.674 29.700 0.119 0.000 0.744 46 E HN -0.344 7.945 8.360 -0.118 0.000 0.451 47 P HA 0.020 nan 4.420 nan 0.000 0.241 47 P C -0.021 177.247 177.300 -0.054 0.000 1.191 47 P CA 1.472 64.547 63.100 -0.041 0.000 0.771 47 P CB -0.506 31.175 31.700 -0.032 0.000 0.929 48 E N -1.714 118.454 120.200 -0.054 0.000 2.299 48 E HA -0.055 nan 4.350 nan 0.000 0.193 48 E C -0.177 176.373 176.600 -0.082 0.000 0.998 48 E CA -0.358 56.000 56.400 -0.069 0.000 0.851 48 E CB -0.221 29.436 29.700 -0.071 0.000 0.795 48 E HN -0.289 7.885 8.360 -0.045 0.159 0.492 49 C N 2.772 122.035 119.300 -0.062 0.000 2.619 49 C HA 0.303 nan 4.460 nan 0.000 0.389 49 C C -0.337 174.597 174.990 -0.093 0.000 1.314 49 C CA -2.553 56.436 59.018 -0.047 0.000 1.678 49 C CB -0.617 27.125 27.740 0.003 0.000 2.398 49 C HN -0.530 7.672 8.230 -0.047 0.000 0.582 50 P HA -0.113 nan 4.420 nan 0.000 0.220 50 P C -0.987 176.224 177.300 -0.148 0.000 1.148 50 P CA 2.103 65.006 63.100 -0.328 0.000 0.803 50 P CB 0.120 31.305 31.700 -0.857 0.000 0.782 51 A N -4.746 118.099 122.820 0.041 0.000 2.251 51 A HA 0.049 nan 4.320 nan 0.000 0.209 51 A C -0.587 177.042 177.584 0.076 0.000 1.187 51 A CA -0.554 51.586 52.037 0.172 0.000 0.823 51 A CB 0.099 19.294 19.000 0.324 0.000 0.846 51 A HN -0.628 7.554 8.150 0.090 0.023 0.486 52 Q N -4.151 115.648 119.800 -0.001 0.000 2.434 52 Q HA -0.327 nan 4.340 nan 0.000 0.299 52 Q C -0.314 175.616 176.000 -0.117 0.000 1.286 52 Q CA 1.083 56.837 55.803 -0.082 0.000 0.872 52 Q CB -2.295 26.407 28.738 -0.060 0.000 1.193 52 Q HN -0.412 7.644 8.270 -0.019 0.202 0.466 53 A N -4.464 118.336 122.820 -0.033 0.000 2.147 53 A HA 0.101 nan 4.320 nan 0.000 0.211 53 A C -0.718 176.878 177.584 0.019 0.000 1.160 53 A CA 0.699 52.763 52.037 0.045 0.000 0.781 53 A CB 1.385 20.465 19.000 0.132 0.000 0.842 53 A HN -0.534 7.622 8.150 0.005 -0.003 0.475 54 I N -2.259 118.260 120.570 -0.085 0.000 2.428 54 I HA 0.164 nan 4.170 nan 0.000 0.289 54 I C -0.982 175.009 176.117 -0.211 0.000 1.019 54 I CA 0.315 61.630 61.300 0.024 0.000 1.351 54 I CB 0.485 38.578 38.000 0.155 0.000 1.412 54 I HN -0.578 7.568 8.210 -0.106 0.000 0.513 55 F N 5.969 125.998 119.950 0.132 0.000 2.601 55 F HA 0.326 nan 4.527 nan 0.000 0.309 55 F C -1.131 174.494 175.800 -0.292 0.000 1.089 55 F CA -1.687 56.312 58.000 -0.001 0.000 0.940 55 F CB 4.995 43.975 39.000 -0.033 0.000 1.273 55 F HN 0.563 9.057 8.300 0.325 0.000 0.450 56 S N 0.936 116.359 115.700 -0.461 0.000 2.573 56 S HA -0.052 nan 4.470 nan 0.000 0.277 56 S C 1.647 176.006 174.600 -0.401 0.000 1.346 56 S CA -0.210 57.307 58.200 -1.138 0.000 1.034 56 S CB 0.833 63.563 63.200 -0.782 0.000 0.879 56 S HN 0.435 8.620 8.310 -0.208 0.000 0.528 57 E N 5.969 125.971 120.200 -0.329 0.000 2.070 57 E HA -0.379 nan 4.350 nan 0.000 0.197 57 E C 1.517 178.056 176.600 -0.102 0.000 1.004 57 E CA 3.395 59.717 56.400 -0.130 0.000 0.805 57 E CB 0.004 29.657 29.700 -0.077 0.000 0.744 57 E HN 0.207 8.318 8.360 -0.415 0.000 0.451 58 D N -2.643 117.691 120.400 -0.109 0.000 2.378 58 D HA -0.073 nan 4.640 nan 0.000 0.227 58 D C 0.833 177.093 176.300 -0.068 0.000 1.012 58 D CA 1.636 55.593 54.000 -0.072 0.000 0.905 58 D CB -0.853 39.915 40.800 -0.053 0.000 0.895 58 D HN 0.034 8.322 8.370 -0.137 0.000 0.532 59 E N -2.394 117.759 120.200 -0.077 0.000 2.583 59 E HA 0.069 nan 4.350 nan 0.000 0.213 59 E C -0.640 175.855 176.600 -0.174 0.000 0.989 59 E CA -0.668 55.703 56.400 -0.049 0.000 0.991 59 E CB 1.568 31.304 29.700 0.060 0.000 1.040 59 E HN -0.518 7.565 8.360 -0.103 0.216 0.481 60 V N 3.371 123.167 119.914 -0.197 0.000 2.485 60 V HA -0.051 nan 4.120 nan 0.000 0.287 60 V C -1.853 174.018 176.094 -0.372 0.000 1.022 60 V CA -1.084 61.003 62.300 -0.355 0.000 1.067 60 V CB -0.792 30.957 31.823 -0.125 0.000 0.967 60 V HN -0.615 7.396 8.190 -0.120 0.107 0.479 61 P HA -0.064 nan 4.420 nan 0.000 0.266 61 P C 0.690 177.896 177.300 -0.158 0.000 1.186 61 P CA -0.413 62.493 63.100 -0.324 0.000 0.767 61 P CB 0.790 32.287 31.700 -0.339 0.000 0.820 62 E N 3.158 123.298 120.200 -0.099 0.000 2.085 62 E HA -0.345 nan 4.350 nan 0.000 0.194 62 E C 1.523 178.106 176.600 -0.029 0.000 0.994 62 E CA 3.596 59.963 56.400 -0.054 0.000 0.801 62 E CB -0.373 29.303 29.700 -0.039 0.000 0.743 62 E HN 0.585 8.886 8.360 -0.097 0.000 0.453 63 D N -4.316 116.070 120.400 -0.023 0.000 2.363 63 D HA -0.150 nan 4.640 nan 0.000 0.226 63 D C 0.270 176.606 176.300 0.059 0.000 1.020 63 D CA 1.418 55.426 54.000 0.012 0.000 0.892 63 D CB -0.846 39.964 40.800 0.016 0.000 0.900 63 D HN 0.288 8.614 8.370 -0.041 0.019 0.531 64 M N -2.007 117.628 119.600 0.058 0.000 2.502 64 M HA 0.191 nan 4.480 nan 0.000 0.351 64 M C 0.509 176.937 176.300 0.213 0.000 1.118 64 M CA -0.603 54.825 55.300 0.214 0.000 0.952 64 M CB 1.101 33.780 32.600 0.132 0.000 1.424 64 M HN -0.398 7.690 8.290 -0.010 0.196 0.529 65 Q N 0.302 120.148 119.800 0.076 0.000 2.152 65 Q HA -0.371 nan 4.340 nan 0.000 0.206 65 Q C 2.236 178.260 176.000 0.040 0.000 0.985 65 Q CA 3.447 59.273 55.803 0.039 0.000 0.863 65 Q CB -0.885 27.851 28.738 -0.002 0.000 0.904 65 Q HN -0.640 7.594 8.270 0.041 0.061 0.422 66 E N 0.807 121.007 120.200 -0.000 0.000 2.171 66 E HA -0.263 nan 4.350 nan 0.000 0.197 66 E C 1.932 178.434 176.600 -0.162 0.000 0.997 66 E CA 2.240 58.566 56.400 -0.124 0.000 0.810 66 E CB -1.054 28.506 29.700 -0.233 0.000 0.738 66 E HN 0.204 8.558 8.360 0.012 0.013 0.467 67 F N -2.103 117.857 119.950 0.016 0.000 2.293 67 F HA -0.259 nan 4.527 nan 0.000 0.300 67 F C 2.033 177.869 175.800 0.059 0.000 1.086 67 F CA 3.865 61.907 58.000 0.071 0.000 1.375 67 F CB -0.232 38.852 39.000 0.139 0.000 1.045 67 F HN -0.243 8.108 8.300 0.290 0.123 0.516 68 I N -0.403 120.265 120.570 0.164 0.000 2.099 68 I HA -0.666 nan 4.170 nan 0.000 0.239 68 I C 1.438 177.570 176.117 0.026 0.000 1.066 68 I CA 4.262 65.612 61.300 0.084 0.000 1.324 68 I CB -0.521 37.501 38.000 0.037 0.000 1.037 68 I HN -0.498 7.783 8.210 0.151 0.019 0.401 69 Q N -0.505 119.287 119.800 -0.014 0.000 2.096 69 Q HA -0.361 nan 4.340 nan 0.000 0.204 69 Q C 2.462 178.416 176.000 -0.076 0.000 0.982 69 Q CA 3.201 58.971 55.803 -0.056 0.000 0.850 69 Q CB 0.029 28.724 28.738 -0.072 0.000 0.901 69 Q HN -0.396 7.866 8.270 -0.013 0.000 0.422 70 L N -0.286 120.892 121.223 -0.075 0.000 2.012 70 L HA -0.432 nan 4.340 nan 0.000 0.210 70 L C 1.646 178.491 176.870 -0.042 0.000 1.073 70 L CA 3.161 57.947 54.840 -0.090 0.000 0.748 70 L CB -0.322 41.653 42.059 -0.139 0.000 0.891 70 L HN -0.053 8.075 8.230 -0.074 0.058 0.431 71 N N -1.239 117.493 118.700 0.053 0.000 2.104 71 N HA -0.441 nan 4.740 nan 0.000 0.190 71 N C 2.015 177.454 175.510 -0.119 0.000 1.024 71 N CA 3.734 56.801 53.050 0.028 0.000 0.853 71 N CB -0.006 38.530 38.487 0.082 0.000 1.008 71 N HN 0.186 8.526 8.380 0.113 0.108 0.424 72 A N -0.184 122.554 122.820 -0.136 0.000 1.865 72 A HA -0.297 nan 4.320 nan 0.000 0.217 72 A C 1.977 179.394 177.584 -0.278 0.000 1.191 72 A CA 3.252 55.150 52.037 -0.231 0.000 0.623 72 A CB -0.736 18.167 19.000 -0.161 0.000 0.826 72 A HN -0.431 7.670 8.150 -0.082 0.000 0.444 73 E N -2.186 117.882 120.200 -0.219 0.000 2.106 73 E HA -0.290 nan 4.350 nan 0.000 0.192 73 E C 2.380 178.799 176.600 -0.302 0.000 0.984 73 E CA 2.377 58.640 56.400 -0.228 0.000 0.806 73 E CB -0.204 29.386 29.700 -0.184 0.000 0.750 73 E HN -0.448 7.806 8.360 -0.177 0.000 0.458 74 L N -1.263 119.736 121.223 -0.374 0.000 2.156 74 L HA -0.172 nan 4.340 nan 0.000 0.208 74 L C 1.927 178.516 176.870 -0.469 0.000 1.095 74 L CA 1.935 56.402 54.840 -0.623 0.000 0.770 74 L CB -0.274 41.224 42.059 -0.935 0.000 0.914 74 L HN 0.078 8.122 8.230 -0.309 0.000 0.439 75 A N -0.708 121.901 122.820 -0.350 0.000 2.019 75 A HA -0.252 nan 4.320 nan 0.000 0.219 75 A C 1.152 178.448 177.584 -0.481 0.000 1.164 75 A CA 3.142 54.933 52.037 -0.410 0.000 0.644 75 A CB -1.024 17.661 19.000 -0.525 0.000 0.805 75 A HN -0.114 7.837 8.150 -0.331 0.000 0.449 76 E N -2.590 117.400 120.200 -0.349 0.000 2.208 76 E HA -0.150 nan 4.350 nan 0.000 0.193 76 E C 0.777 177.306 176.600 -0.118 0.000 0.988 76 E CA 1.275 57.548 56.400 -0.212 0.000 0.828 76 E CB -0.000 29.594 29.700 -0.176 0.000 0.763 76 E HN -0.076 7.942 8.360 -0.361 0.125 0.478 77 V N -8.148 111.689 119.914 -0.128 0.000 3.645 77 V HA 0.226 nan 4.120 nan 0.000 0.275 77 V C 0.093 176.319 176.094 0.220 0.000 1.356 77 V CA -0.321 61.975 62.300 -0.007 0.000 1.051 77 V CB 0.784 32.564 31.823 -0.071 0.000 0.828 77 V HN -0.572 7.314 8.190 -0.232 0.164 0.441 78 W N 1.028 122.368 121.300 0.066 0.000 2.436 78 W HA 0.433 nan 4.660 nan 0.000 0.347 78 W C -1.841 174.835 176.519 0.262 0.000 1.136 78 W CA -3.756 53.679 57.345 0.149 0.000 1.286 78 W CB -0.674 28.893 29.460 0.178 0.000 1.253 78 W HN -0.302 7.965 8.180 0.145 0.000 0.617 79 P HA 0.088 nan 4.420 nan 0.000 0.279 79 P C -1.480 175.983 177.300 0.271 0.000 1.239 79 P CA -0.761 62.522 63.100 0.304 0.000 0.789 79 P CB 1.062 32.844 31.700 0.137 0.000 0.933 80 N N 0.971 119.747 118.700 0.128 0.000 2.492 80 N HA 0.112 nan 4.740 nan 0.000 0.260 80 N C -0.901 174.508 175.510 -0.169 0.000 1.215 80 N CA 0.366 53.206 53.050 -0.351 0.000 0.923 80 N CB 0.888 39.193 38.487 -0.304 0.000 1.092 80 N HN 0.144 8.653 8.380 0.214 0.000 0.448 81 I N 5.248 125.704 120.570 -0.190 0.000 2.466 81 I HA 0.230 nan 4.170 nan 0.000 0.289 81 I C -1.828 174.232 176.117 -0.094 0.000 1.026 81 I CA -1.189 60.051 61.300 -0.100 0.000 1.078 81 I CB 2.025 39.980 38.000 -0.075 0.000 1.249 81 I HN 0.239 8.279 8.210 -0.283 0.000 0.429 82 T N 1.438 115.945 114.554 -0.078 0.000 3.003 82 T HA 0.237 nan 4.350 nan 0.000 0.261 82 T C -0.743 173.917 174.700 -0.067 0.000 1.003 82 T CA -0.667 61.395 62.100 -0.063 0.000 0.917 82 T CB 0.707 69.546 68.868 -0.048 0.000 1.084 82 T HN 0.186 8.383 8.240 -0.071 0.000 0.522 83 E N -0.472 119.685 120.200 -0.072 0.000 2.222 83 E HA 0.170 nan 4.350 nan 0.000 0.267 83 E C -0.962 175.591 176.600 -0.079 0.000 0.884 83 E CA -1.127 55.232 56.400 -0.067 0.000 0.764 83 E CB 2.459 32.130 29.700 -0.050 0.000 1.169 83 E HN -0.728 7.589 8.360 -0.073 0.000 0.413 84 K N 4.668 125.021 120.400 -0.077 0.000 2.469 84 K HA -0.142 nan 4.320 nan 0.000 0.274 84 K C -1.432 175.135 176.600 -0.055 0.000 0.983 84 K CA 0.885 57.128 56.287 -0.074 0.000 0.974 84 K CB 0.661 33.124 32.500 -0.063 0.000 0.913 84 K HN 0.131 8.605 8.250 -0.072 -0.267 0.493 85 K N 3.618 123.988 120.400 -0.049 0.000 2.439 85 K HA 0.184 nan 4.320 nan 0.000 0.260 85 K C -2.019 174.568 176.600 -0.022 0.000 1.032 85 K CA -1.628 54.635 56.287 -0.039 0.000 0.882 85 K CB 3.334 35.803 32.500 -0.052 0.000 1.420 85 K HN 0.683 8.903 8.250 -0.051 0.000 0.455 86 D N 1.321 121.710 120.400 -0.018 0.000 2.389 86 D HA 0.127 nan 4.640 nan 0.000 0.247 86 D C -1.229 175.065 176.300 -0.010 0.000 1.128 86 D CA -1.632 52.367 54.000 -0.002 0.000 0.884 86 D CB -0.454 40.343 40.800 -0.004 0.000 1.194 86 D HN 0.064 8.420 8.370 -0.024 0.000 0.441 87 P HA 0.003 nan 4.420 nan 0.000 0.270 87 P C -0.720 176.532 177.300 -0.079 0.000 1.227 87 P CA -0.183 62.887 63.100 -0.050 0.000 0.788 87 P CB 0.616 32.327 31.700 0.019 0.000 0.926 88 L N 0.070 121.210 121.223 -0.138 0.000 2.483 88 L HA 0.041 nan 4.340 nan 0.000 0.276 88 L C 1.023 177.864 176.870 -0.049 0.000 1.213 88 L CA -0.788 53.994 54.840 -0.096 0.000 0.843 88 L CB -0.907 41.078 42.059 -0.124 0.000 1.107 88 L HN -0.009 8.091 8.230 -0.217 0.000 0.487 89 P HA -0.249 nan 4.420 nan 0.000 0.217 89 P C -0.408 176.915 177.300 0.039 0.000 1.148 89 P CA 2.200 65.306 63.100 0.011 0.000 0.834 89 P CB 0.032 31.739 31.700 0.011 0.000 0.783 90 D N -2.958 117.485 120.400 0.072 0.000 2.696 90 D HA 0.218 nan 4.640 nan 0.000 0.269 90 D C -0.219 176.194 176.300 0.188 0.000 1.319 90 D CA -0.391 53.690 54.000 0.135 0.000 0.826 90 D CB 0.337 41.261 40.800 0.208 0.000 1.086 90 D HN -0.092 8.281 8.370 0.056 0.030 0.481 91 A N -0.240 122.625 122.820 0.075 0.000 1.917 91 A HA -0.431 nan 4.320 nan 0.000 0.219 91 A C 0.935 178.595 177.584 0.126 0.000 1.182 91 A CA 4.015 56.054 52.037 0.004 0.000 0.633 91 A CB -0.210 18.623 19.000 -0.278 0.000 0.819 91 A HN -0.399 7.697 8.150 0.028 0.071 0.448 92 E N -2.928 117.356 120.200 0.141 0.000 2.150 92 E HA -0.311 nan 4.350 nan 0.000 0.193 92 E C 0.980 177.623 176.600 0.072 0.000 0.985 92 E CA 2.561 59.045 56.400 0.139 0.000 0.814 92 E CB -0.933 28.831 29.700 0.106 0.000 0.752 92 E HN -0.016 8.401 8.360 0.118 0.014 0.466 93 D N -0.779 119.633 120.400 0.020 0.000 2.144 93 D HA -0.186 nan 4.640 nan 0.000 0.200 93 D C 1.313 177.473 176.300 -0.233 0.000 0.978 93 D CA 2.105 56.019 54.000 -0.144 0.000 0.833 93 D CB -0.136 40.509 40.800 -0.260 0.000 0.961 93 D HN -0.542 7.846 8.370 0.056 0.016 0.470 94 W N -2.646 118.648 121.300 -0.010 0.000 2.863 94 W HA -0.034 nan 4.660 nan 0.000 0.258 94 W C 0.124 176.659 176.519 0.025 0.000 1.298 94 W CA 0.331 57.670 57.345 -0.011 0.000 1.451 94 W CB 0.743 30.174 29.460 -0.048 0.000 1.107 94 W HN -0.717 7.595 8.180 0.220 0.000 0.641 95 D N 0.409 120.950 120.400 0.234 0.000 2.363 95 D HA -0.252 nan 4.640 nan 0.000 0.263 95 D C 0.806 177.196 176.300 0.150 0.000 1.258 95 D CA 2.112 56.240 54.000 0.213 0.000 0.907 95 D CB -0.886 40.064 40.800 0.251 0.000 1.107 95 D HN -0.482 7.912 8.370 0.209 0.102 0.495 96 G N 5.158 114.048 108.800 0.151 0.000 2.231 96 G HA2 -0.385 nan 3.960 nan 0.000 0.206 96 G HA3 -0.385 nan 3.960 nan 0.000 0.206 96 G C -0.675 174.290 174.900 0.109 0.000 0.996 96 G CA -0.185 44.982 45.100 0.111 0.000 0.645 96 G HN 0.434 9.226 8.290 0.175 -0.397 0.498 97 V N 3.739 123.739 119.914 0.144 0.000 2.572 97 V HA -0.052 nan 4.120 nan 0.000 0.291 97 V C -0.466 175.739 176.094 0.186 0.000 1.039 97 V CA 0.311 62.705 62.300 0.157 0.000 1.055 97 V CB -0.167 31.791 31.823 0.224 0.000 0.969 97 V HN -0.407 7.717 8.190 0.176 0.172 0.482 98 K N 5.815 126.303 120.400 0.148 0.000 2.090 98 K HA 0.048 nan 4.320 nan 0.000 0.250 98 K C 0.693 177.389 176.600 0.161 0.000 1.004 98 K CA -0.345 56.024 56.287 0.137 0.000 0.919 98 K CB 0.338 32.897 32.500 0.099 0.000 1.045 98 K HN 0.224 8.547 8.250 0.122 0.000 0.471 99 G N 0.213 109.098 108.800 0.142 0.000 2.249 99 G HA2 -0.384 nan 3.960 nan 0.000 0.273 99 G HA3 -0.384 nan 3.960 nan 0.000 0.273 99 G C 0.550 175.541 174.900 0.152 0.000 1.036 99 G CA 0.430 45.609 45.100 0.132 0.000 0.824 99 G HN 0.395 8.763 8.290 0.130 0.000 0.504 100 K N 0.207 120.729 120.400 0.203 0.000 2.515 100 K HA -0.244 nan 4.320 nan 0.000 0.196 100 K C 1.663 178.334 176.600 0.118 0.000 1.038 100 K CA 1.203 57.635 56.287 0.241 0.000 0.967 100 K CB -0.257 32.368 32.500 0.208 0.000 0.780 100 K HN 0.001 8.676 8.250 0.195 -0.309 0.483 101 L N 0.736 122.022 121.223 0.105 0.000 2.127 101 L HA -0.354 nan 4.340 nan 0.000 0.211 101 L C 1.153 177.978 176.870 -0.075 0.000 1.089 101 L CA 2.915 57.770 54.840 0.025 0.000 0.757 101 L CB -0.347 41.724 42.059 0.020 0.000 0.899 101 L HN -0.123 8.302 8.230 0.157 -0.101 0.434 102 Q N -2.202 117.526 119.800 -0.119 0.000 2.364 102 Q HA -0.289 nan 4.340 nan 0.000 0.209 102 Q C 1.213 177.027 176.000 -0.310 0.000 0.977 102 Q CA 2.454 58.118 55.803 -0.232 0.000 0.885 102 Q CB -0.511 28.043 28.738 -0.308 0.000 0.941 102 Q HN -0.232 7.973 8.270 -0.076 0.019 0.464 103 H N -2.425 116.603 119.070 -0.071 0.000 2.586 103 H HA 0.081 nan 4.556 nan 0.000 0.273 103 H C -0.945 174.312 175.328 -0.119 0.000 0.997 103 H CA -0.716 55.257 56.048 -0.125 0.000 1.177 103 H CB 0.720 30.326 29.762 -0.260 0.000 1.471 103 H HN -0.114 7.922 8.280 -0.098 0.185 0.538 104 L N 1.213 122.429 121.223 -0.012 0.000 2.499 104 L HA -0.189 nan 4.340 nan 0.000 0.273 104 L C -0.504 176.399 176.870 0.056 0.000 1.195 104 L CA 0.476 55.313 54.840 -0.005 0.000 0.882 104 L CB 0.445 42.464 42.059 -0.068 0.000 1.133 104 L HN -0.648 7.375 8.230 -0.047 0.179 0.483 105 E N 7.208 127.475 120.200 0.112 0.000 2.179 105 E HA 0.204 nan 4.350 nan 0.000 0.275 105 E C -0.754 176.012 176.600 0.277 0.000 0.945 105 E CA -1.091 55.385 56.400 0.126 0.000 0.792 105 E CB 1.492 31.224 29.700 0.053 0.000 1.125 105 E HN -0.250 8.446 8.360 0.118 -0.266 0.397 106 R N 0.000 120.655 120.500 0.258 0.000 2.786 106 R HA 0.000 nan 4.340 nan 0.000 0.208 106 R CA 0.000 56.343 56.100 0.405 0.000 0.921 106 R CB 0.000 30.434 30.300 0.224 0.000 0.687 106 R HN 0.000 8.368 8.270 0.163 0.000 0.535