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 1uj8_1_A DATA FIRST_RESID 4 DATA SEQUENCE SHHHHHHGSG LKWTDSREIG EALYDAYPDL DPKTVRFTDM HQWICDLEDF DATA SEQUENCE DDDPQASNEK ILEAILLVWL DEA 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 4 S HA 0.000 nan 4.470 nan 0.000 0.000 4 S C 0.000 174.205 174.600 -0.659 0.000 0.000 4 S CA 0.000 57.940 58.200 -0.433 0.000 0.000 4 S CB 0.000 63.071 63.200 -0.216 0.000 0.000 5 H N 0.937 119.879 119.070 -0.213 0.000 2.754 5 H HA 0.471 5.030 4.556 0.004 0.000 0.352 5 H C -0.248 174.816 175.328 -0.439 0.000 1.213 5 H CA -0.579 55.317 56.048 -0.254 0.000 1.244 5 H CB 0.527 30.221 29.762 -0.112 0.000 1.843 5 H HN 0.576 nan 8.280 nan 0.000 0.587 6 H N 0.489 119.485 119.070 -0.122 0.000 2.815 6 H HA 0.090 4.649 4.556 0.004 0.000 0.350 6 H C 0.545 175.643 175.328 -0.384 0.000 1.080 6 H CA 0.405 56.299 56.048 -0.257 0.000 1.433 6 H CB 0.434 30.070 29.762 -0.210 0.000 1.432 6 H HN 0.341 nan 8.280 nan 0.000 0.592 7 H N 1.268 120.274 119.070 -0.106 0.000 2.497 7 H HA 0.162 4.721 4.556 0.005 0.000 0.348 7 H C 0.034 175.109 175.328 -0.422 0.000 1.335 7 H CA -0.309 55.606 56.048 -0.221 0.000 1.395 7 H CB 0.993 30.481 29.762 -0.457 0.000 1.658 7 H HN 0.759 nan 8.280 nan 0.000 0.613 8 H N -0.222 118.721 119.070 -0.211 0.000 2.534 8 H HA 0.172 4.731 4.556 0.005 0.000 0.250 8 H C -0.153 175.013 175.328 -0.268 0.000 1.256 8 H CA -0.343 55.589 56.048 -0.193 0.000 1.000 8 H CB -0.333 29.341 29.762 -0.146 0.000 1.801 8 H HN 0.363 nan 8.280 nan 0.000 0.569 9 H N 0.148 119.212 119.070 -0.010 0.000 2.771 9 H HA 0.037 4.595 4.556 0.004 0.000 0.364 9 H C 0.879 176.143 175.328 -0.107 0.000 1.133 9 H CA 0.488 56.492 56.048 -0.072 0.000 1.423 9 H CB 1.126 30.873 29.762 -0.024 0.000 1.425 9 H HN 0.546 nan 8.280 nan 0.000 0.606 10 H N 1.058 120.226 119.070 0.164 0.000 2.497 10 H HA 0.077 4.636 4.556 0.005 0.000 0.282 10 H C 1.312 176.676 175.328 0.060 0.000 1.003 10 H CA 0.604 56.705 56.048 0.088 0.000 1.307 10 H CB 0.415 30.213 29.762 0.060 0.000 1.437 10 H HN 0.649 nan 8.280 nan 0.000 0.544 11 G N -0.102 108.794 108.800 0.160 0.000 2.502 11 G HA2 0.236 4.198 3.960 0.005 0.000 0.305 11 G HA3 0.236 4.198 3.960 0.005 0.000 0.305 11 G C 0.866 175.793 174.900 0.044 0.000 1.190 11 G CA 0.121 45.261 45.100 0.067 0.000 0.933 11 G HN 0.294 nan 8.290 nan 0.000 0.503 12 S N -0.665 115.040 115.700 0.008 0.000 2.548 12 S HA 0.203 4.676 4.470 0.005 0.000 0.215 12 S C 1.301 175.879 174.600 -0.037 0.000 0.976 12 S CA 0.231 58.430 58.200 -0.000 0.000 0.908 12 S CB 0.088 63.284 63.200 -0.007 0.000 0.781 12 S HN 0.884 nan 8.310 nan 0.000 0.519 13 G N 1.696 110.448 108.800 -0.080 0.000 2.398 13 G HA2 0.505 4.468 3.960 0.005 0.000 0.246 13 G HA3 0.505 4.468 3.960 0.005 0.000 0.246 13 G C -0.613 174.173 174.900 -0.189 0.000 1.289 13 G CA -0.489 44.523 45.100 -0.148 0.000 0.869 13 G HN 0.428 nan 8.290 nan 0.000 0.543 14 L N 2.207 123.308 121.223 -0.203 0.000 2.325 14 L HA 0.529 4.871 4.340 0.005 0.000 0.278 14 L C 0.105 176.778 176.870 -0.327 0.000 1.023 14 L CA -1.122 53.606 54.840 -0.186 0.000 0.811 14 L CB 1.865 43.877 42.059 -0.079 0.000 1.249 14 L HN 0.301 nan 8.230 nan 0.000 0.431 15 K N 1.140 121.393 120.400 -0.245 0.000 2.238 15 K HA 0.196 4.518 4.320 0.005 0.000 0.239 15 K C 0.406 176.963 176.600 -0.072 0.000 0.987 15 K CA -0.581 55.556 56.287 -0.249 0.000 0.857 15 K CB 1.324 33.722 32.500 -0.171 0.000 1.154 15 K HN 0.545 nan 8.250 nan 0.000 0.439 16 W N 0.822 122.139 121.300 0.030 0.000 2.331 16 W HA -0.222 4.440 4.660 0.004 0.000 0.291 16 W C 1.969 178.525 176.519 0.061 0.000 1.214 16 W CA 1.720 59.121 57.345 0.093 0.000 1.228 16 W CB -0.222 29.291 29.460 0.089 0.000 1.135 16 W HN 0.669 nan 8.180 nan 0.000 0.537 17 T N -3.495 111.210 114.554 0.253 0.000 3.085 17 T HA -0.064 4.289 4.350 0.005 0.000 0.263 17 T C 0.503 175.329 174.700 0.210 0.000 1.127 17 T CA 0.575 62.783 62.100 0.181 0.000 1.103 17 T CB -0.275 68.655 68.868 0.103 0.000 0.921 17 T HN -0.090 nan 8.240 nan 0.000 0.510 18 D N 2.415 122.931 120.400 0.193 0.000 2.688 18 D HA 0.280 4.922 4.640 0.005 0.000 0.228 18 D C 0.933 177.361 176.300 0.212 0.000 1.116 18 D CA -0.036 54.151 54.000 0.312 0.000 1.023 18 D CB 0.619 41.577 40.800 0.262 0.000 1.100 18 D HN 0.312 nan 8.370 nan 0.000 0.487 19 S N 1.035 116.844 115.700 0.183 0.000 2.359 19 S HA -0.261 4.211 4.470 0.005 0.000 0.223 19 S C 1.977 176.585 174.600 0.013 0.000 1.039 19 S CA 1.075 59.332 58.200 0.094 0.000 1.042 19 S CB 0.101 63.337 63.200 0.060 0.000 0.915 19 S HN 0.321 nan 8.310 nan 0.000 0.439 20 R N 1.602 122.051 120.500 -0.086 0.000 2.080 20 R HA -0.086 4.257 4.340 0.005 0.000 0.236 20 R C 1.949 178.167 176.300 -0.136 0.000 1.137 20 R CA 1.833 57.810 56.100 -0.204 0.000 0.943 20 R CB -0.878 29.140 30.300 -0.470 0.000 0.846 20 R HN 0.311 nan 8.270 nan 0.000 0.431 21 E N -0.051 120.112 120.200 -0.062 0.000 2.077 21 E HA -0.117 4.236 4.350 0.005 0.000 0.193 21 E C 1.992 178.594 176.600 0.003 0.000 0.989 21 E CA 1.734 58.142 56.400 0.014 0.000 0.800 21 E CB -0.216 29.538 29.700 0.090 0.000 0.746 21 E HN 0.407 nan 8.360 nan 0.000 0.452 22 I N 0.047 120.626 120.570 0.015 0.000 2.252 22 I HA -0.154 4.019 4.170 0.005 0.000 0.245 22 I C 2.371 178.456 176.117 -0.055 0.000 1.102 22 I CA 1.175 62.471 61.300 -0.007 0.000 1.385 22 I CB -0.591 37.435 38.000 0.042 0.000 1.064 22 I HN 0.197 nan 8.210 nan 0.000 0.414 23 G N 0.518 109.306 108.800 -0.021 0.000 2.418 23 G HA2 -0.225 3.737 3.960 0.005 0.000 0.217 23 G HA3 -0.225 3.737 3.960 0.005 0.000 0.217 23 G C 1.508 176.346 174.900 -0.103 0.000 1.158 23 G CA 0.601 45.680 45.100 -0.035 0.000 0.771 23 G HN 0.420 nan 8.290 nan 0.000 0.545 24 E N 0.586 120.761 120.200 -0.041 0.000 2.110 24 E HA -0.031 4.322 4.350 0.005 0.000 0.193 24 E C 2.935 179.509 176.600 -0.045 0.000 0.988 24 E CA 0.696 57.108 56.400 0.020 0.000 0.804 24 E CB -0.182 29.553 29.700 0.059 0.000 0.745 24 E HN 0.418 nan 8.360 nan 0.000 0.458 25 A N 1.388 124.142 122.820 -0.111 0.000 1.902 25 A HA -0.160 4.162 4.320 0.005 0.000 0.217 25 A C 2.219 179.600 177.584 -0.338 0.000 1.181 25 A CA 1.073 53.003 52.037 -0.178 0.000 0.623 25 A CB -0.650 18.265 19.000 -0.141 0.000 0.818 25 A HN 0.120 nan 8.150 nan 0.000 0.443 26 L N -2.157 118.795 121.223 -0.453 0.000 2.046 26 L HA -0.191 4.152 4.340 0.005 0.000 0.208 26 L C 2.617 179.031 176.870 -0.760 0.000 1.077 26 L CA 1.726 56.097 54.840 -0.781 0.000 0.747 26 L CB -0.633 40.697 42.059 -1.216 0.000 0.896 26 L HN 0.586 nan 8.230 nan 0.000 0.432 27 Y N 0.934 120.811 120.300 -0.705 0.000 2.200 27 Y HA -0.283 4.269 4.550 0.003 0.000 0.290 27 Y C 2.249 178.085 175.900 -0.107 0.000 1.137 27 Y CA 1.798 59.780 58.100 -0.197 0.000 1.163 27 Y CB -0.302 38.156 38.460 -0.004 0.000 0.988 27 Y HN 0.214 nan 8.280 nan 0.000 0.518 28 D N -0.319 119.926 120.400 -0.259 0.000 2.144 28 D HA -0.117 4.526 4.640 0.005 0.000 0.200 28 D C 2.140 178.233 176.300 -0.345 0.000 0.978 28 D CA 1.371 55.185 54.000 -0.310 0.000 0.833 28 D CB -0.241 40.448 40.800 -0.185 0.000 0.961 28 D HN 0.404 nan 8.370 nan 0.000 0.470 29 A N -0.995 121.534 122.820 -0.486 0.000 1.930 29 A HA -0.016 4.307 4.320 0.005 0.000 0.215 29 A C 0.454 177.686 177.584 -0.587 0.000 1.176 29 A CA 0.669 52.299 52.037 -0.679 0.000 0.632 29 A CB -0.304 18.009 19.000 -1.145 0.000 0.819 29 A HN 0.393 nan 8.150 nan 0.000 0.445 30 Y N -0.490 119.753 120.300 -0.096 0.000 2.562 30 Y HA 0.256 4.807 4.550 0.002 0.000 0.363 30 Y C -1.602 174.360 175.900 0.102 0.000 0.991 30 Y CA -2.142 55.962 58.100 0.008 0.000 1.121 30 Y CB 0.794 39.307 38.460 0.089 0.000 1.159 30 Y HN 0.237 nan 8.280 nan 0.000 0.651 31 P HA -0.202 nan 4.420 nan 0.000 0.217 31 P C 0.266 177.634 177.300 0.113 0.000 1.148 31 P CA 1.725 64.785 63.100 -0.066 0.000 0.828 31 P CB 0.555 32.160 31.700 -0.159 0.000 0.783 32 D N -1.123 119.358 120.400 0.135 0.000 2.440 32 D HA 0.133 4.775 4.640 0.005 0.000 0.216 32 D C 0.331 176.704 176.300 0.122 0.000 1.150 32 D CA -0.341 53.733 54.000 0.124 0.000 0.832 32 D CB 0.177 41.019 40.800 0.070 0.000 0.992 32 D HN 0.130 nan 8.370 nan 0.000 0.502 33 L N 1.932 123.264 121.223 0.181 0.000 2.281 33 L HA 0.227 4.570 4.340 0.005 0.000 0.285 33 L C -0.135 176.744 176.870 0.016 0.000 1.074 33 L CA -0.403 54.505 54.840 0.113 0.000 0.817 33 L CB 0.977 43.145 42.059 0.182 0.000 1.168 33 L HN -0.256 nan 8.230 nan 0.000 0.434 34 D N 7.160 127.525 120.400 -0.060 0.000 2.346 34 D HA 0.153 4.796 4.640 0.005 0.000 0.260 34 D C -1.785 174.318 176.300 -0.329 0.000 1.252 34 D CA -1.909 52.003 54.000 -0.147 0.000 0.895 34 D CB 1.465 42.214 40.800 -0.086 0.000 1.097 34 D HN 0.404 nan 8.370 nan 0.000 0.489 35 P HA -0.177 nan 4.420 nan 0.000 0.216 35 P C 0.932 177.996 177.300 -0.394 0.000 1.150 35 P CA 1.433 63.996 63.100 -0.896 0.000 0.843 35 P CB 0.208 31.301 31.700 -1.012 0.000 0.787 36 K N -0.917 119.333 120.400 -0.250 0.000 2.211 36 K HA -0.102 4.221 4.320 0.005 0.000 0.204 36 K C 1.831 178.352 176.600 -0.132 0.000 1.047 36 K CA 1.896 58.093 56.287 -0.151 0.000 0.935 36 K CB -0.855 31.580 32.500 -0.109 0.000 0.728 36 K HN 0.346 nan 8.250 nan 0.000 0.452 37 T N -1.860 112.617 114.554 -0.129 0.000 3.100 37 T HA 0.098 4.451 4.350 0.005 0.000 0.253 37 T C 0.714 175.374 174.700 -0.067 0.000 1.118 37 T CA -0.328 61.721 62.100 -0.086 0.000 1.058 37 T CB -0.039 68.796 68.868 -0.055 0.000 0.953 37 T HN -0.211 nan 8.240 nan 0.000 0.515 38 V N 2.508 122.373 119.914 -0.082 0.000 2.555 38 V HA 0.323 4.446 4.120 0.005 0.000 0.286 38 V C 0.579 176.624 176.094 -0.082 0.000 1.044 38 V CA -0.716 61.573 62.300 -0.019 0.000 1.026 38 V CB 0.530 32.388 31.823 0.059 0.000 0.981 38 V HN 0.417 nan 8.190 nan 0.000 0.480 39 R N 3.445 123.882 120.500 -0.106 0.000 2.404 39 R HA 0.383 4.726 4.340 0.005 0.000 0.291 39 R C 0.871 177.141 176.300 -0.050 0.000 1.025 39 R CA -0.412 55.603 56.100 -0.141 0.000 0.991 39 R CB 0.833 31.063 30.300 -0.116 0.000 1.053 39 R HN 0.663 nan 8.270 nan 0.000 0.479 40 F N 0.619 120.508 119.950 -0.101 0.000 2.154 40 F HA -0.294 4.235 4.527 0.004 0.000 0.301 40 F C 2.650 178.375 175.800 -0.124 0.000 1.087 40 F CA 1.344 59.292 58.000 -0.086 0.000 1.274 40 F CB -0.138 38.823 39.000 -0.066 0.000 1.009 40 F HN 0.679 nan 8.300 nan 0.000 0.485 41 T N -2.569 112.017 114.554 0.054 0.000 2.720 41 T HA -0.219 4.134 4.350 0.005 0.000 0.268 41 T C 1.386 176.006 174.700 -0.133 0.000 1.037 41 T CA 1.703 63.778 62.100 -0.043 0.000 1.144 41 T CB -0.504 68.332 68.868 -0.053 0.000 0.864 41 T HN 0.150 nan 8.240 nan 0.000 0.444 42 D N 0.668 120.892 120.400 -0.294 0.000 2.120 42 D HA 0.053 4.695 4.640 0.005 0.000 0.202 42 D C 2.092 177.654 176.300 -1.229 0.000 0.972 42 D CA 0.911 54.493 54.000 -0.697 0.000 0.837 42 D CB -0.441 39.900 40.800 -0.765 0.000 0.989 42 D HN 0.368 nan 8.370 nan 0.000 0.469 43 M N 0.514 119.582 119.600 -0.886 0.000 2.108 43 M HA -0.223 4.260 4.480 0.005 0.000 0.261 43 M C 2.272 178.507 176.300 -0.109 0.000 1.066 43 M CA 1.534 56.570 55.300 -0.440 0.000 1.107 43 M CB -0.164 32.490 32.600 0.089 0.000 1.356 43 M HN 0.104 nan 8.290 nan 0.000 0.406 44 H N -0.026 118.972 119.070 -0.120 0.000 2.319 44 H HA -0.193 4.366 4.556 0.004 0.000 0.297 44 H C 1.781 177.104 175.328 -0.008 0.000 1.097 44 H CA 2.086 58.147 56.048 0.021 0.000 1.285 44 H CB -0.058 29.685 29.762 -0.032 0.000 1.368 44 H HN 0.464 nan 8.280 nan 0.000 0.495 45 Q N -0.224 119.574 119.800 -0.005 0.000 2.079 45 Q HA -0.141 4.202 4.340 0.005 0.000 0.200 45 Q C 2.443 178.489 176.000 0.077 0.000 0.974 45 Q CA 0.958 56.770 55.803 0.014 0.000 0.840 45 Q CB -0.479 28.294 28.738 0.059 0.000 0.898 45 Q HN 0.619 nan 8.270 nan 0.000 0.430 46 W N 0.751 122.062 121.300 0.018 0.000 2.358 46 W HA -0.039 4.625 4.660 0.007 0.000 0.303 46 W C 2.133 178.614 176.519 -0.064 0.000 1.208 46 W CA 0.118 57.485 57.345 0.037 0.000 1.274 46 W CB -1.100 28.445 29.460 0.142 0.000 1.138 46 W HN 0.111 nan 8.180 nan 0.000 0.515 47 I N -0.384 120.212 120.570 0.045 0.000 2.252 47 I HA -0.296 3.877 4.170 0.005 0.000 0.245 47 I C 2.278 177.983 176.117 -0.686 0.000 1.102 47 I CA 1.147 62.302 61.300 -0.241 0.000 1.385 47 I CB -0.720 37.118 38.000 -0.269 0.000 1.064 47 I HN -0.153 nan 8.210 nan 0.000 0.414 48 C N 0.577 119.362 119.300 -0.859 0.000 2.419 48 C HA -0.135 4.328 4.460 0.005 0.000 0.283 48 C C 2.038 176.792 174.990 -0.394 0.000 1.373 48 C CA 0.695 59.041 59.018 -1.121 0.000 1.781 48 C CB -1.072 26.269 27.740 -0.665 0.000 1.886 48 C HN 0.496 nan 8.230 nan 0.000 0.520 49 D N 0.302 120.601 120.400 -0.169 0.000 2.350 49 D HA 0.156 4.799 4.640 0.005 0.000 0.213 49 D C 0.637 176.941 176.300 0.006 0.000 1.031 49 D CA 0.186 54.177 54.000 -0.015 0.000 0.861 49 D CB -0.059 40.777 40.800 0.060 0.000 0.926 49 D HN 0.452 nan 8.370 nan 0.000 0.520 50 L N 1.544 122.753 121.223 -0.023 0.000 2.490 50 L HA -0.016 4.326 4.340 0.005 0.000 0.274 50 L C 2.027 178.914 176.870 0.028 0.000 1.201 50 L CA 0.073 54.909 54.840 -0.006 0.000 0.869 50 L CB 0.847 42.891 42.059 -0.025 0.000 1.123 50 L HN -0.015 nan 8.230 nan 0.000 0.484 51 E N 1.636 121.836 120.200 -0.000 0.000 2.097 51 E HA -0.256 4.096 4.350 0.005 0.000 0.196 51 E C 0.784 177.386 176.600 0.002 0.000 1.000 51 E CA 1.886 58.286 56.400 0.001 0.000 0.804 51 E CB 0.237 29.926 29.700 -0.019 0.000 0.740 51 E HN 0.703 nan 8.360 nan 0.000 0.454 52 D N -0.293 120.103 120.400 -0.006 0.000 2.355 52 D HA -0.044 4.598 4.640 0.005 0.000 0.218 52 D C -0.024 176.253 176.300 -0.039 0.000 1.004 52 D CA 0.084 54.068 54.000 -0.026 0.000 0.880 52 D CB -0.281 40.501 40.800 -0.031 0.000 0.911 52 D HN 0.132 nan 8.370 nan 0.000 0.528 53 F N 1.814 121.669 119.950 -0.157 0.000 2.571 53 F HA 0.043 4.573 4.527 0.005 0.000 0.384 53 F C 0.517 176.195 175.800 -0.203 0.000 1.058 53 F CA -0.083 57.777 58.000 -0.234 0.000 1.200 53 F CB 0.593 39.430 39.000 -0.272 0.000 1.077 53 F HN -0.286 nan 8.300 nan 0.000 0.558 54 D N 4.001 123.850 120.400 -0.918 0.000 2.952 54 D HA 0.144 4.787 4.640 0.005 0.000 0.373 54 D C -1.090 174.718 176.300 -0.819 0.000 1.360 54 D CA -0.166 53.420 54.000 -0.690 0.000 0.788 54 D CB -0.148 40.427 40.800 -0.376 0.000 1.192 54 D HN 0.538 nan 8.370 nan 0.000 0.462 55 D N -0.751 118.794 120.400 -1.426 0.000 2.714 55 D HA 0.265 4.907 4.640 0.005 0.000 0.278 55 D C -0.971 175.113 176.300 -0.360 0.000 1.102 55 D CA -0.432 53.085 54.000 -0.805 0.000 1.108 55 D CB 1.726 42.038 40.800 -0.812 0.000 1.444 55 D HN -0.032 nan 8.370 nan 0.000 0.568 56 D N 0.814 121.266 120.400 0.087 0.000 2.280 56 D HA 0.210 4.853 4.640 0.005 0.000 0.243 56 D C -1.601 175.076 176.300 0.628 0.000 1.129 56 D CA -1.325 52.845 54.000 0.283 0.000 0.848 56 D CB 1.796 42.717 40.800 0.200 0.000 1.107 56 D HN 0.047 nan 8.370 nan 0.000 0.471 57 P HA -0.195 nan 4.420 nan 0.000 0.216 57 P C 1.350 178.987 177.300 0.562 0.000 1.150 57 P CA 1.014 64.507 63.100 0.655 0.000 0.843 57 P CB 0.369 32.314 31.700 0.408 0.000 0.787 58 Q N -0.142 119.856 119.800 0.329 0.000 2.291 58 Q HA -0.091 4.251 4.340 0.005 0.000 0.205 58 Q C 1.595 177.640 176.000 0.075 0.000 0.970 58 Q CA 1.414 57.311 55.803 0.157 0.000 0.876 58 Q CB -0.570 28.232 28.738 0.107 0.000 0.935 58 Q HN 0.130 nan 8.270 nan 0.000 0.455 59 A N 0.847 123.755 122.820 0.148 0.000 2.235 59 A HA 0.061 4.383 4.320 0.005 0.000 0.208 59 A C 1.090 178.444 177.584 -0.383 0.000 1.172 59 A CA 0.502 52.540 52.037 0.002 0.000 0.786 59 A CB -0.266 18.857 19.000 0.205 0.000 0.804 59 A HN 0.450 nan 8.150 nan 0.000 0.479 60 S N 0.511 115.769 115.700 -0.737 0.000 2.645 60 S HA 0.553 5.025 4.470 0.005 0.000 0.266 60 S C -0.276 174.006 174.600 -0.530 0.000 1.258 60 S CA -0.138 57.406 58.200 -1.093 0.000 0.990 60 S CB 0.817 63.055 63.200 -1.604 0.000 0.967 60 S HN 0.700 nan 8.310 nan 0.000 0.556 61 N N -1.198 117.225 118.700 -0.462 0.000 2.825 61 N HA 0.279 5.022 4.740 0.005 0.000 0.253 61 N C -0.176 175.140 175.510 -0.324 0.000 1.426 61 N CA -0.932 51.939 53.050 -0.299 0.000 0.851 61 N CB 0.308 38.678 38.487 -0.194 0.000 1.470 61 N HN 0.573 nan 8.380 nan 0.000 0.517 62 E N -0.084 119.974 120.200 -0.237 0.000 2.153 62 E HA -0.144 4.208 4.350 0.005 0.000 0.194 62 E C 0.670 177.148 176.600 -0.203 0.000 0.988 62 E CA 1.155 57.405 56.400 -0.250 0.000 0.811 62 E CB -0.052 29.644 29.700 -0.007 0.000 0.746 62 E HN 0.507 nan 8.360 nan 0.000 0.466 63 K N 0.416 120.743 120.400 -0.121 0.000 2.057 63 K HA -0.090 4.232 4.320 0.005 0.000 0.206 63 K C 2.142 178.692 176.600 -0.083 0.000 1.050 63 K CA 0.895 57.144 56.287 -0.064 0.000 0.935 63 K CB -0.050 32.428 32.500 -0.038 0.000 0.715 63 K HN 0.117 nan 8.250 nan 0.000 0.439 64 I N 1.206 121.696 120.570 -0.133 0.000 2.179 64 I HA -0.288 3.885 4.170 0.005 0.000 0.242 64 I C 2.158 178.209 176.117 -0.111 0.000 1.088 64 I CA 1.276 62.520 61.300 -0.094 0.000 1.357 64 I CB -0.176 37.732 38.000 -0.155 0.000 1.051 64 I HN 0.128 nan 8.210 nan 0.000 0.409 65 L N 0.022 121.050 121.223 -0.325 0.000 2.093 65 L HA -0.186 4.157 4.340 0.005 0.000 0.208 65 L C 2.515 179.237 176.870 -0.246 0.000 1.085 65 L CA 1.007 55.585 54.840 -0.437 0.000 0.755 65 L CB -0.519 40.872 42.059 -1.115 0.000 0.904 65 L HN 0.214 nan 8.230 nan 0.000 0.435 66 E N 0.730 120.837 120.200 -0.156 0.000 2.106 66 E HA -0.177 4.176 4.350 0.005 0.000 0.192 66 E C 2.141 178.819 176.600 0.130 0.000 0.984 66 E CA 1.393 57.904 56.400 0.185 0.000 0.806 66 E CB -0.047 29.777 29.700 0.206 0.000 0.750 66 E HN 0.355 nan 8.360 nan 0.000 0.458 67 A N 0.477 123.336 122.820 0.065 0.000 1.902 67 A HA -0.150 4.173 4.320 0.005 0.000 0.217 67 A C 2.329 179.971 177.584 0.097 0.000 1.181 67 A CA 1.568 53.645 52.037 0.066 0.000 0.623 67 A CB -0.697 18.332 19.000 0.048 0.000 0.818 67 A HN 0.350 nan 8.150 nan 0.000 0.443 68 I N -0.917 119.728 120.570 0.126 0.000 2.252 68 I HA -0.207 3.966 4.170 0.005 0.000 0.245 68 I C 2.404 178.679 176.117 0.262 0.000 1.102 68 I CA 1.082 62.487 61.300 0.176 0.000 1.385 68 I CB -0.252 37.871 38.000 0.204 0.000 1.064 68 I HN 0.384 nan 8.210 nan 0.000 0.414 69 L N 0.791 122.192 121.223 0.297 0.000 2.083 69 L HA -0.171 4.172 4.340 0.005 0.000 0.209 69 L C 2.240 179.259 176.870 0.249 0.000 1.083 69 L CA 1.832 56.885 54.840 0.355 0.000 0.752 69 L CB -0.469 41.812 42.059 0.371 0.000 0.899 69 L HN 0.144 nan 8.230 nan 0.000 0.433 70 L N -1.918 119.408 121.223 0.173 0.000 2.141 70 L HA -0.163 4.180 4.340 0.005 0.000 0.209 70 L C 2.369 179.296 176.870 0.096 0.000 1.094 70 L CA 0.643 55.546 54.840 0.105 0.000 0.763 70 L CB -0.536 41.564 42.059 0.069 0.000 0.908 70 L HN 0.120 nan 8.230 nan 0.000 0.437 71 V N -1.218 118.765 119.914 0.115 0.000 2.379 71 V HA -0.251 3.872 4.120 0.005 0.000 0.245 71 V C 2.092 178.281 176.094 0.158 0.000 1.044 71 V CA 1.484 63.831 62.300 0.079 0.000 1.036 71 V CB -0.532 31.316 31.823 0.042 0.000 0.664 71 V HN 0.604 nan 8.190 nan 0.000 0.453 72 W N 0.406 121.719 121.300 0.021 0.000 2.358 72 W HA -0.147 4.514 4.660 0.002 0.000 0.303 72 W C 2.235 178.733 176.519 -0.035 0.000 1.208 72 W CA 1.370 58.734 57.345 0.031 0.000 1.274 72 W CB -0.771 28.767 29.460 0.131 0.000 1.138 72 W HN 0.182 nan 8.180 nan 0.000 0.515 73 L N 0.444 121.760 121.223 0.155 0.000 2.042 73 L HA -0.258 4.085 4.340 0.005 0.000 0.210 73 L C 2.273 179.131 176.870 -0.020 0.000 1.076 73 L CA 2.373 57.210 54.840 -0.004 0.000 0.749 73 L CB -0.798 41.257 42.059 -0.007 0.000 0.893 73 L HN -0.072 nan 8.230 nan 0.000 0.432 74 D N -0.717 119.683 120.400 -0.001 0.000 2.117 74 D HA -0.226 4.417 4.640 0.005 0.000 0.197 74 D C 2.031 178.269 176.300 -0.103 0.000 0.987 74 D CA 1.122 55.101 54.000 -0.035 0.000 0.829 74 D CB 0.162 40.951 40.800 -0.018 0.000 0.961 74 D HN 0.179 nan 8.370 nan 0.000 0.460 75 E N 0.399 120.502 120.200 -0.161 0.000 2.150 75 E HA -0.012 4.341 4.350 0.005 0.000 0.193 75 E C 0.997 177.095 176.600 -0.835 0.000 0.985 75 E CA 0.591 56.732 56.400 -0.431 0.000 0.814 75 E CB -0.387 29.039 29.700 -0.456 0.000 0.752 75 E HN 0.386 nan 8.360 nan 0.000 0.466 76 A N 0.000 122.504 122.820 -0.527 0.000 2.254 76 A HA 0.000 4.323 4.320 0.005 0.000 0.244 76 A CA 0.000 51.864 52.037 -0.288 0.000 0.836 76 A CB 0.000 18.975 19.000 -0.041 0.000 0.831 76 A HN 0.000 nan 8.150 nan 0.000 0.486