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 1vqp_1_W DATA FIRST_RESID 1 DATA SEQUENCE MHALVQLRGE VNMHTDIQDT LEMLNIHHVN HCTLVPETDA YRGMVAKVND DATA SEQUENCE FVAFGEPSQE TLETVLATRA EPLEGDADVD DEWVAEHTDY DDISGLAFAL DATA SEQUENCE LSEETTLREQ GLSPTLRLHP PRGGHDGVKH PVKEGGQLGK HDTEGIDDLL DATA SEQUENCE EAMR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.277 176.300 -0.039 0.000 1.140 1 M CA 0.000 55.197 55.300 -0.172 0.000 0.988 1 M CB 0.000 32.521 32.600 -0.131 0.000 1.302 2 H N 1.969 121.022 119.070 -0.028 0.000 2.499 2 H HA 0.801 5.357 4.556 -0.000 0.000 0.340 2 H C -0.004 175.337 175.328 0.022 0.000 1.148 2 H CA -0.707 55.367 56.048 0.044 0.000 1.215 2 H CB 1.909 31.748 29.762 0.130 0.000 1.529 2 H HN 0.748 nan 8.280 nan 0.000 0.510 3 A N 4.004 126.929 122.820 0.176 0.000 2.260 3 A HA 0.385 4.705 4.320 -0.000 0.000 0.308 3 A C -0.625 177.025 177.584 0.109 0.000 1.254 3 A CA -0.537 51.552 52.037 0.087 0.000 0.874 3 A CB 0.184 19.209 19.000 0.040 0.000 1.153 3 A HN 0.589 nan 8.150 nan 0.000 0.527 4 L N 3.512 124.786 121.223 0.086 0.000 2.296 4 L HA 0.543 4.883 4.340 -0.000 0.000 0.286 4 L C -1.033 175.879 176.870 0.070 0.000 1.023 4 L CA -0.679 54.219 54.840 0.097 0.000 0.812 4 L CB 1.845 43.944 42.059 0.066 0.000 1.223 4 L HN 0.456 nan 8.230 nan 0.000 0.421 5 V N 3.724 123.679 119.914 0.069 0.000 2.443 5 V HA 0.223 4.343 4.120 -0.000 0.000 0.293 5 V C -0.106 176.032 176.094 0.073 0.000 1.021 5 V CA -0.677 61.659 62.300 0.061 0.000 0.848 5 V CB 1.638 33.477 31.823 0.026 0.000 0.998 5 V HN 0.751 nan 8.190 nan 0.000 0.424 6 Q N 3.823 123.676 119.800 0.088 0.000 2.297 6 Q HA 0.347 4.687 4.340 -0.000 0.000 0.267 6 Q C -0.083 175.967 176.000 0.084 0.000 1.006 6 Q CA 0.169 56.025 55.803 0.087 0.000 0.896 6 Q CB 0.809 29.587 28.738 0.068 0.000 1.186 6 Q HN 0.810 nan 8.270 nan 0.000 0.392 7 L N 3.287 124.560 121.223 0.082 0.000 2.817 7 L HA 0.355 4.695 4.340 -0.000 0.000 0.248 7 L C 0.167 177.090 176.870 0.089 0.000 1.133 7 L CA -0.046 54.831 54.840 0.061 0.000 0.935 7 L CB 0.440 42.473 42.059 -0.043 0.000 1.266 7 L HN 0.537 nan 8.230 nan 0.000 0.535 8 R N 0.332 120.912 120.500 0.134 0.000 2.513 8 R HA 0.481 4.821 4.340 -0.000 0.000 0.301 8 R C 0.136 176.527 176.300 0.150 0.000 0.968 8 R CA -0.532 55.673 56.100 0.176 0.000 0.872 8 R CB 1.963 32.438 30.300 0.291 0.000 1.177 8 R HN -0.007 nan 8.270 nan 0.000 0.444 9 G N 0.866 109.722 108.800 0.093 0.000 2.699 9 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.246 9 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.246 9 G C 0.797 175.688 174.900 -0.014 0.000 1.219 9 G CA -0.292 44.827 45.100 0.031 0.000 0.866 9 G HN 0.861 nan 8.290 nan 0.000 0.572 10 E N -1.101 119.062 120.200 -0.062 0.000 2.268 10 E HA -0.075 4.275 4.350 -0.000 0.000 0.195 10 E C 0.644 177.186 176.600 -0.096 0.000 0.995 10 E CA 0.176 56.509 56.400 -0.112 0.000 0.836 10 E CB -0.138 29.499 29.700 -0.105 0.000 0.763 10 E HN 0.121 nan 8.360 nan 0.000 0.491 11 V N 3.365 123.248 119.914 -0.052 0.000 2.458 11 V HA -0.066 4.054 4.120 -0.000 0.000 0.287 11 V C 0.126 176.195 176.094 -0.042 0.000 1.009 11 V CA 0.458 62.733 62.300 -0.042 0.000 1.091 11 V CB -0.343 31.468 31.823 -0.021 0.000 0.960 11 V HN 0.468 nan 8.190 nan 0.000 0.476 12 N N 1.074 119.735 118.700 -0.065 0.000 2.984 12 N HA -0.173 4.567 4.740 -0.000 0.000 0.227 12 N C 0.032 175.457 175.510 -0.142 0.000 0.903 12 N CA 1.432 54.434 53.050 -0.080 0.000 0.995 12 N CB -0.915 37.548 38.487 -0.040 0.000 1.065 12 N HN 0.895 nan 8.380 nan 0.000 0.585 13 M N 0.263 119.745 119.600 -0.197 0.000 2.249 13 M HA 0.340 4.820 4.480 -0.000 0.000 0.351 13 M C 0.326 176.452 176.300 -0.291 0.000 1.180 13 M CA -0.282 54.797 55.300 -0.367 0.000 1.127 13 M CB 0.810 32.958 32.600 -0.754 0.000 1.546 13 M HN -0.039 nan 8.290 nan 0.000 0.461 14 H N 2.756 121.727 119.070 -0.166 0.000 3.064 14 H HA -0.024 4.532 4.556 -0.000 0.000 0.329 14 H C 0.833 176.082 175.328 -0.130 0.000 1.020 14 H CA 0.829 56.815 56.048 -0.103 0.000 1.402 14 H CB 0.606 30.335 29.762 -0.054 0.000 1.379 14 H HN 0.861 nan 8.280 nan 0.000 0.594 15 T N 2.067 116.653 114.554 0.053 0.000 2.746 15 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 15 T C 1.497 176.183 174.700 -0.023 0.000 1.039 15 T CA 1.619 63.713 62.100 -0.010 0.000 1.142 15 T CB -0.092 68.775 68.868 -0.002 0.000 0.866 15 T HN 0.707 nan 8.240 nan 0.000 0.444 16 D N 1.292 121.687 120.400 -0.008 0.000 2.219 16 D HA -0.066 4.574 4.640 -0.000 0.000 0.205 16 D C 1.910 178.186 176.300 -0.039 0.000 0.970 16 D CA 0.755 54.737 54.000 -0.031 0.000 0.851 16 D CB -0.691 40.084 40.800 -0.043 0.000 0.943 16 D HN 0.414 nan 8.370 nan 0.000 0.488 17 I N -0.087 120.463 120.570 -0.034 0.000 2.353 17 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 17 I C 2.745 178.786 176.117 -0.127 0.000 1.119 17 I CA 0.769 62.027 61.300 -0.069 0.000 1.417 17 I CB -0.333 37.610 38.000 -0.094 0.000 1.078 17 I HN 0.051 nan 8.210 nan 0.000 0.421 18 Q N 0.853 120.565 119.800 -0.146 0.000 2.119 18 Q HA -0.215 4.125 4.340 -0.000 0.000 0.201 18 Q C 1.524 177.458 176.000 -0.110 0.000 0.972 18 Q CA 1.504 57.215 55.803 -0.153 0.000 0.847 18 Q CB 0.174 28.825 28.738 -0.145 0.000 0.903 18 Q HN 0.423 nan 8.270 nan 0.000 0.433 19 D N -0.561 119.792 120.400 -0.080 0.000 2.178 19 D HA -0.093 4.547 4.640 -0.000 0.000 0.202 19 D C 1.682 177.941 176.300 -0.069 0.000 0.974 19 D CA 1.282 55.245 54.000 -0.062 0.000 0.841 19 D CB -0.180 40.593 40.800 -0.045 0.000 0.953 19 D HN 0.226 nan 8.370 nan 0.000 0.478 20 T N 1.126 115.637 114.554 -0.070 0.000 2.708 20 T HA -0.058 4.292 4.350 -0.000 0.000 0.266 20 T C 2.226 176.882 174.700 -0.074 0.000 1.037 20 T CA 0.520 62.581 62.100 -0.065 0.000 1.146 20 T CB -0.240 68.596 68.868 -0.053 0.000 0.865 20 T HN 0.122 nan 8.240 nan 0.000 0.435 21 L N 0.700 121.868 121.223 -0.091 0.000 2.012 21 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 21 L C 2.762 179.527 176.870 -0.175 0.000 1.073 21 L CA 1.557 56.333 54.840 -0.108 0.000 0.748 21 L CB -0.580 41.407 42.059 -0.119 0.000 0.891 21 L HN 0.343 nan 8.230 nan 0.000 0.431 22 E N -0.325 119.747 120.200 -0.213 0.000 2.118 22 E HA -0.249 4.101 4.350 -0.000 0.000 0.195 22 E C 2.249 178.756 176.600 -0.155 0.000 0.992 22 E CA 1.278 57.488 56.400 -0.316 0.000 0.804 22 E CB -0.126 29.494 29.700 -0.134 0.000 0.741 22 E HN 0.506 nan 8.360 nan 0.000 0.458 23 M N 0.133 119.685 119.600 -0.079 0.000 2.296 23 M HA -0.088 4.392 4.480 -0.000 0.000 0.265 23 M C 1.547 177.839 176.300 -0.013 0.000 1.064 23 M CA 0.966 56.245 55.300 -0.034 0.000 1.109 23 M CB 0.103 32.675 32.600 -0.047 0.000 1.396 23 M HN 0.084 nan 8.290 nan 0.000 0.430 24 L N 0.623 121.829 121.223 -0.027 0.000 2.645 24 L HA 0.077 4.417 4.340 -0.000 0.000 0.234 24 L C 0.145 177.015 176.870 0.001 0.000 1.165 24 L CA -0.210 54.648 54.840 0.029 0.000 0.944 24 L CB -0.578 41.501 42.059 0.033 0.000 1.149 24 L HN 0.416 nan 8.230 nan 0.000 0.446 25 N N 1.006 119.681 118.700 -0.041 0.000 2.741 25 N HA -0.212 4.528 4.740 -0.000 0.000 0.251 25 N C -0.012 175.443 175.510 -0.092 0.000 1.112 25 N CA 1.199 54.240 53.050 -0.015 0.000 0.750 25 N CB -1.366 37.174 38.487 0.089 0.000 1.119 25 N HN 0.557 nan 8.380 nan 0.000 0.561 26 I N -2.175 118.244 120.570 -0.252 0.000 2.362 26 I HA 0.399 4.569 4.170 -0.000 0.000 0.289 26 I C 0.412 176.293 176.117 -0.392 0.000 0.994 26 I CA -0.561 60.664 61.300 -0.125 0.000 1.158 26 I CB 1.149 39.141 38.000 -0.013 0.000 1.315 26 I HN -0.063 nan 8.210 nan 0.000 0.451 27 H N 4.494 123.579 119.070 0.024 0.000 3.058 27 H HA 0.448 5.004 4.556 -0.000 0.000 0.266 27 H C -0.627 174.341 175.328 -0.601 0.000 1.135 27 H CA -0.246 55.664 56.048 -0.230 0.000 1.174 27 H CB 0.284 29.914 29.762 -0.220 0.000 1.581 27 H HN 0.580 nan 8.280 nan 0.000 0.553 28 H N -0.825 118.117 119.070 -0.214 0.000 3.008 28 H HA 0.254 4.810 4.556 -0.000 0.000 0.354 28 H C -0.500 174.663 175.328 -0.274 0.000 1.252 28 H CA -0.922 54.889 56.048 -0.395 0.000 1.117 28 H CB 1.819 31.037 29.762 -0.906 0.000 1.857 28 H HN -0.127 nan 8.280 nan 0.000 0.547 29 V N 2.129 122.025 119.914 -0.029 0.000 2.811 29 V HA -0.079 4.041 4.120 -0.000 0.000 0.302 29 V C 0.700 176.830 176.094 0.060 0.000 1.063 29 V CA 0.240 62.555 62.300 0.025 0.000 1.088 29 V CB 0.390 32.236 31.823 0.039 0.000 0.982 29 V HN 0.897 nan 8.190 nan 0.000 0.485 30 N N 0.394 119.160 118.700 0.111 0.000 2.936 30 N HA -0.192 4.548 4.740 -0.000 0.000 0.236 30 N C 0.169 175.829 175.510 0.249 0.000 0.930 30 N CA 1.259 54.400 53.050 0.153 0.000 0.966 30 N CB -1.499 37.066 38.487 0.130 0.000 1.090 30 N HN 0.908 nan 8.380 nan 0.000 0.592 31 H N -0.464 118.652 119.070 0.076 0.000 2.610 31 H HA 0.416 4.972 4.556 -0.000 0.000 0.336 31 H C 0.129 175.487 175.328 0.049 0.000 1.087 31 H CA -0.068 56.023 56.048 0.072 0.000 1.405 31 H CB 1.332 31.162 29.762 0.114 0.000 1.460 31 H HN 0.283 nan 8.280 nan 0.000 0.538 32 C N 3.398 122.758 119.300 0.101 0.000 2.561 32 C HA 0.598 5.058 4.460 -0.000 0.000 0.319 32 C C 0.075 175.082 174.990 0.028 0.000 1.198 32 C CA -0.082 58.969 59.018 0.056 0.000 1.665 32 C CB 1.509 29.267 27.740 0.029 0.000 2.258 32 C HN 0.855 nan 8.230 nan 0.000 0.493 33 T N 3.747 118.319 114.554 0.029 0.000 2.864 33 T HA 0.639 4.989 4.350 -0.000 0.000 0.299 33 T C -1.620 173.081 174.700 0.002 0.000 1.166 33 T CA -0.446 61.662 62.100 0.014 0.000 1.007 33 T CB 1.066 69.949 68.868 0.026 0.000 1.219 33 T HN 0.690 nan 8.240 nan 0.000 0.506 34 L N 3.025 124.234 121.223 -0.024 0.000 2.313 34 L HA 0.808 5.148 4.340 -0.000 0.000 0.283 34 L C -0.313 176.488 176.870 -0.116 0.000 1.013 34 L CA -1.158 53.653 54.840 -0.049 0.000 0.816 34 L CB 1.653 43.678 42.059 -0.057 0.000 1.236 34 L HN 0.405 nan 8.230 nan 0.000 0.419 35 V N 4.059 123.881 119.914 -0.153 0.000 2.487 35 V HA 0.641 4.761 4.120 -0.000 0.000 0.298 35 V C -2.500 173.333 176.094 -0.436 0.000 1.028 35 V CA -2.143 59.930 62.300 -0.378 0.000 0.860 35 V CB 2.301 33.953 31.823 -0.286 0.000 0.991 35 V HN 0.486 nan 8.190 nan 0.000 0.427 36 P HA 0.202 nan 4.420 nan 0.000 0.269 36 P C -0.709 176.389 177.300 -0.337 0.000 1.215 36 P CA 0.117 62.971 63.100 -0.410 0.000 0.780 36 P CB 0.326 31.807 31.700 -0.365 0.000 0.898 37 E N 1.066 121.124 120.200 -0.236 0.000 1.932 37 E HA 0.162 4.512 4.350 -0.000 0.000 0.259 37 E C -0.310 176.253 176.600 -0.061 0.000 1.099 37 E CA -0.048 56.240 56.400 -0.187 0.000 0.970 37 E CB -0.095 29.440 29.700 -0.274 0.000 1.143 37 E HN 0.391 nan 8.360 nan 0.000 0.441 38 T N 0.573 115.149 114.554 0.037 0.000 2.949 38 T HA 0.101 4.451 4.350 -0.000 0.000 0.287 38 T C 0.800 175.547 174.700 0.078 0.000 1.034 38 T CA -0.825 61.325 62.100 0.084 0.000 1.018 38 T CB 1.404 70.382 68.868 0.183 0.000 1.135 38 T HN 0.207 nan 8.240 nan 0.000 0.532 39 D N 0.881 121.309 120.400 0.046 0.000 2.144 39 D HA -0.062 4.578 4.640 -0.000 0.000 0.200 39 D C 2.145 178.454 176.300 0.014 0.000 0.978 39 D CA 1.086 55.102 54.000 0.026 0.000 0.833 39 D CB -0.211 40.596 40.800 0.012 0.000 0.961 39 D HN 0.557 nan 8.370 nan 0.000 0.470 40 A N 0.349 123.169 122.820 -0.000 0.000 1.855 40 A HA -0.190 4.130 4.320 -0.000 0.000 0.215 40 A C 2.074 179.593 177.584 -0.109 0.000 1.191 40 A CA 1.074 53.063 52.037 -0.079 0.000 0.613 40 A CB -1.133 17.783 19.000 -0.141 0.000 0.829 40 A HN 0.225 nan 8.150 nan 0.000 0.442 41 Y N -0.598 119.679 120.300 -0.040 0.000 2.293 41 Y HA -0.140 4.410 4.550 -0.000 0.000 0.291 41 Y C 2.617 178.480 175.900 -0.063 0.000 1.137 41 Y CA 1.675 59.744 58.100 -0.051 0.000 1.202 41 Y CB -0.154 38.273 38.460 -0.054 0.000 0.990 41 Y HN 0.259 nan 8.280 nan 0.000 0.537 42 R N 0.017 120.576 120.500 0.098 0.000 2.081 42 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 42 R C 2.481 178.781 176.300 0.000 0.000 1.131 42 R CA 1.408 57.531 56.100 0.039 0.000 0.960 42 R CB -0.745 29.579 30.300 0.041 0.000 0.856 42 R HN 0.443 nan 8.270 nan 0.000 0.436 43 G N 0.557 109.352 108.800 -0.008 0.000 2.418 43 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 43 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 43 G C 1.448 176.327 174.900 -0.034 0.000 1.158 43 G CA 0.814 45.901 45.100 -0.021 0.000 0.771 43 G HN 0.227 nan 8.290 nan 0.000 0.545 44 M N 0.644 120.217 119.600 -0.045 0.000 2.080 44 M HA -0.100 4.380 4.480 -0.000 0.000 0.260 44 M C 2.863 179.130 176.300 -0.054 0.000 1.068 44 M CA 1.846 57.117 55.300 -0.048 0.000 1.109 44 M CB -0.627 31.939 32.600 -0.056 0.000 1.342 44 M HN 0.249 nan 8.290 nan 0.000 0.405 45 V N -1.654 118.204 119.914 -0.093 0.000 2.427 45 V HA -0.099 4.020 4.120 -0.000 0.000 0.248 45 V C 2.438 178.414 176.094 -0.197 0.000 1.051 45 V CA 1.662 63.821 62.300 -0.234 0.000 1.048 45 V CB -1.797 29.726 31.823 -0.500 0.000 0.666 45 V HN 0.389 nan 8.190 nan 0.000 0.456 46 A N 0.493 123.245 122.820 -0.112 0.000 1.940 46 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 46 A C 2.422 180.017 177.584 0.019 0.000 1.176 46 A CA 2.263 54.287 52.037 -0.022 0.000 0.631 46 A CB -0.630 18.373 19.000 0.006 0.000 0.814 46 A HN 0.646 nan 8.150 nan 0.000 0.446 47 K N -0.468 119.937 120.400 0.009 0.000 2.217 47 K HA 0.008 4.328 4.320 -0.000 0.000 0.202 47 K C 0.791 177.446 176.600 0.091 0.000 1.051 47 K CA 1.292 57.602 56.287 0.039 0.000 0.952 47 K CB 0.015 32.521 32.500 0.010 0.000 0.736 47 K HN 0.270 nan 8.250 nan 0.000 0.453 48 V N 1.980 121.939 119.914 0.076 0.000 3.542 48 V HA -0.046 4.074 4.120 -0.000 0.000 0.296 48 V C 1.566 177.781 176.094 0.202 0.000 1.364 48 V CA 0.112 62.506 62.300 0.157 0.000 1.118 48 V CB -0.149 31.721 31.823 0.078 0.000 0.972 48 V HN 0.413 nan 8.190 nan 0.000 0.430 49 N N 1.982 120.770 118.700 0.145 0.000 2.132 49 N HA -0.240 4.500 4.740 -0.000 0.000 0.191 49 N C 1.122 176.713 175.510 0.136 0.000 1.015 49 N CA 2.016 55.179 53.050 0.187 0.000 0.864 49 N CB 0.092 38.684 38.487 0.175 0.000 1.006 49 N HN 0.536 nan 8.380 nan 0.000 0.430 50 D N -1.160 119.265 120.400 0.042 0.000 2.349 50 D HA -0.034 4.606 4.640 -0.000 0.000 0.224 50 D C 0.202 176.164 176.300 -0.564 0.000 1.029 50 D CA 0.374 54.213 54.000 -0.269 0.000 0.879 50 D CB -0.054 40.490 40.800 -0.427 0.000 0.906 50 D HN 0.379 nan 8.370 nan 0.000 0.528 51 F N 0.126 120.100 119.950 0.040 0.000 2.772 51 F HA 0.229 4.756 4.527 -0.000 0.000 0.316 51 F C 0.333 176.151 175.800 0.030 0.000 1.114 51 F CA -0.389 57.623 58.000 0.021 0.000 1.191 51 F CB 0.978 39.983 39.000 0.008 0.000 1.065 51 F HN -0.290 nan 8.300 nan 0.000 0.534 52 V N -0.229 119.792 119.914 0.179 0.000 3.165 52 V HA 0.901 5.021 4.120 -0.000 0.000 0.309 52 V C -1.420 174.767 176.094 0.154 0.000 1.267 52 V CA -0.973 61.423 62.300 0.160 0.000 1.067 52 V CB 2.206 34.140 31.823 0.185 0.000 1.082 52 V HN -0.060 nan 8.190 nan 0.000 0.451 53 A N 2.360 125.249 122.820 0.114 0.000 2.359 53 A HA 0.943 5.263 4.320 -0.000 0.000 0.303 53 A C -1.194 176.415 177.584 0.041 0.000 1.066 53 A CA -0.354 51.675 52.037 -0.013 0.000 0.730 53 A CB 1.096 19.951 19.000 -0.242 0.000 1.211 53 A HN 1.570 nan 8.150 nan 0.000 0.439 54 F N 0.395 120.277 119.950 -0.114 0.000 2.662 54 F HA 0.961 5.488 4.527 -0.000 0.000 0.312 54 F C 0.062 175.754 175.800 -0.180 0.000 1.113 54 F CA -0.309 57.612 58.000 -0.132 0.000 0.951 54 F CB 1.304 40.255 39.000 -0.082 0.000 1.344 54 F HN 1.359 nan 8.300 nan 0.000 0.462 55 G N 0.491 109.225 108.800 -0.110 0.000 2.320 55 G HA2 0.334 4.294 3.960 -0.000 0.000 0.297 55 G HA3 0.334 4.294 3.960 -0.000 0.000 0.297 55 G C -2.384 172.518 174.900 0.002 0.000 1.344 55 G CA -0.930 44.015 45.100 -0.258 0.000 0.851 55 G HN 1.051 nan 8.290 nan 0.000 0.567 56 E N 1.206 121.472 120.200 0.110 0.000 2.167 56 E HA 0.525 4.875 4.350 -0.000 0.000 0.284 56 E C -2.094 174.549 176.600 0.072 0.000 1.016 56 E CA -1.827 54.683 56.400 0.184 0.000 0.817 56 E CB 1.666 31.491 29.700 0.209 0.000 1.080 56 E HN 0.262 nan 8.360 nan 0.000 0.397 57 P HA 0.070 nan 4.420 nan 0.000 0.281 57 P C -0.679 176.635 177.300 0.025 0.000 1.264 57 P CA -0.560 62.555 63.100 0.024 0.000 0.824 57 P CB 1.311 33.019 31.700 0.013 0.000 1.092 58 S N -0.135 115.577 115.700 0.021 0.000 2.617 58 S HA 0.069 4.539 4.470 -0.000 0.000 0.269 58 S C 1.448 176.064 174.600 0.026 0.000 1.292 58 S CA -0.156 58.059 58.200 0.026 0.000 1.010 58 S CB 0.838 64.053 63.200 0.024 0.000 0.944 58 S HN 0.505 nan 8.310 nan 0.000 0.536 59 Q N 0.991 120.814 119.800 0.040 0.000 2.061 59 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 59 Q C 1.795 177.816 176.000 0.035 0.000 0.984 59 Q CA 2.400 58.232 55.803 0.050 0.000 0.846 59 Q CB -0.411 28.378 28.738 0.085 0.000 0.902 59 Q HN 0.888 nan 8.270 nan 0.000 0.421 60 E N -0.734 119.484 120.200 0.030 0.000 2.077 60 E HA -0.167 4.182 4.350 -0.000 0.000 0.193 60 E C 2.078 178.687 176.600 0.014 0.000 0.989 60 E CA 1.620 58.033 56.400 0.021 0.000 0.800 60 E CB -0.197 29.514 29.700 0.018 0.000 0.746 60 E HN 0.412 nan 8.360 nan 0.000 0.452 61 T N 1.990 116.551 114.554 0.012 0.000 2.708 61 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 61 T C 1.868 176.569 174.700 0.002 0.000 1.037 61 T CA 0.859 62.963 62.100 0.006 0.000 1.146 61 T CB -0.303 68.569 68.868 0.006 0.000 0.865 61 T HN 0.017 nan 8.240 nan 0.000 0.435 62 L N 1.507 122.731 121.223 0.003 0.000 2.042 62 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 62 L C 2.268 179.135 176.870 -0.006 0.000 1.076 62 L CA 1.819 56.656 54.840 -0.005 0.000 0.749 62 L CB -0.782 41.272 42.059 -0.008 0.000 0.893 62 L HN 0.286 nan 8.230 nan 0.000 0.432 63 E N -1.405 118.797 120.200 0.003 0.000 2.077 63 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 63 E C 1.943 178.543 176.600 0.001 0.000 0.989 63 E CA 1.763 58.167 56.400 0.006 0.000 0.800 63 E CB -0.124 29.586 29.700 0.017 0.000 0.746 63 E HN 0.550 nan 8.360 nan 0.000 0.452 64 T N 0.373 114.926 114.554 -0.001 0.000 2.777 64 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 64 T C 2.011 176.703 174.700 -0.014 0.000 1.040 64 T CA 0.904 63.001 62.100 -0.006 0.000 1.141 64 T CB -0.105 68.759 68.868 -0.005 0.000 0.868 64 T HN -0.018 nan 8.240 nan 0.000 0.444 65 V N 1.333 121.238 119.914 -0.015 0.000 2.427 65 V HA -0.059 4.061 4.120 -0.000 0.000 0.248 65 V C 2.434 178.509 176.094 -0.032 0.000 1.051 65 V CA 1.282 63.570 62.300 -0.021 0.000 1.048 65 V CB -0.557 31.255 31.823 -0.017 0.000 0.666 65 V HN 0.429 nan 8.190 nan 0.000 0.456 66 L N -0.063 121.141 121.223 -0.030 0.000 2.046 66 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 66 L C 2.713 179.555 176.870 -0.046 0.000 1.077 66 L CA 1.584 56.400 54.840 -0.041 0.000 0.747 66 L CB -0.736 41.306 42.059 -0.029 0.000 0.896 66 L HN 0.365 nan 8.230 nan 0.000 0.432 67 A N -1.165 121.638 122.820 -0.027 0.000 1.902 67 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 67 A C 2.418 179.979 177.584 -0.039 0.000 1.181 67 A CA 2.420 54.442 52.037 -0.024 0.000 0.623 67 A CB -0.752 18.244 19.000 -0.007 0.000 0.818 67 A HN 0.375 nan 8.150 nan 0.000 0.443 68 T N -2.346 112.185 114.554 -0.039 0.000 3.035 68 T HA 0.035 4.385 4.350 -0.000 0.000 0.259 68 T C 1.593 176.261 174.700 -0.054 0.000 1.078 68 T CA 0.928 63.002 62.100 -0.042 0.000 1.132 68 T CB -0.106 68.740 68.868 -0.036 0.000 0.900 68 T HN 0.357 nan 8.240 nan 0.000 0.480 69 R N 0.296 120.759 120.500 -0.062 0.000 2.531 69 R HA 0.490 4.830 4.340 -0.000 0.000 0.316 69 R C 0.558 176.793 176.300 -0.107 0.000 0.955 69 R CA -0.011 56.044 56.100 -0.076 0.000 1.120 69 R CB -0.086 30.179 30.300 -0.058 0.000 1.361 69 R HN 0.323 nan 8.270 nan 0.000 0.534 70 A N 1.761 124.509 122.820 -0.120 0.000 2.445 70 A HA 0.274 4.594 4.320 -0.000 0.000 0.242 70 A C -0.125 177.323 177.584 -0.227 0.000 1.075 70 A CA 0.346 52.288 52.037 -0.159 0.000 0.777 70 A CB 0.447 19.352 19.000 -0.158 0.000 1.013 70 A HN 0.156 nan 8.150 nan 0.000 0.493 71 E N 1.460 121.515 120.200 -0.241 0.000 2.367 71 E HA 0.424 4.774 4.350 -0.000 0.000 0.273 71 E C -2.801 173.612 176.600 -0.311 0.000 0.903 71 E CA -1.974 54.261 56.400 -0.275 0.000 0.764 71 E CB 2.043 31.638 29.700 -0.176 0.000 1.252 71 E HN 0.412 nan 8.360 nan 0.000 0.446 72 P HA 0.024 nan 4.420 nan 0.000 0.272 72 P C 0.508 177.759 177.300 -0.082 0.000 1.240 72 P CA -0.440 62.521 63.100 -0.232 0.000 0.791 72 P CB 0.625 32.230 31.700 -0.158 0.000 0.978 73 L N -0.001 121.223 121.223 0.001 0.000 2.187 73 L HA -0.079 4.261 4.340 -0.000 0.000 0.213 73 L C 0.648 177.520 176.870 0.004 0.000 1.100 73 L CA 2.017 56.866 54.840 0.015 0.000 0.765 73 L CB -0.714 41.374 42.059 0.047 0.000 0.904 73 L HN 0.440 nan 8.230 nan 0.000 0.437 74 E N -2.334 117.869 120.200 0.004 0.000 2.392 74 E HA 0.534 4.884 4.350 -0.000 0.000 0.279 74 E C -0.325 176.273 176.600 -0.004 0.000 0.964 74 E CA -0.230 56.171 56.400 0.002 0.000 0.777 74 E CB 1.760 31.469 29.700 0.016 0.000 1.249 74 E HN 0.025 nan 8.360 nan 0.000 0.449 75 G N 1.651 110.445 108.800 -0.009 0.000 2.707 75 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.686 75 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.686 75 G C -0.258 174.622 174.900 -0.034 0.000 1.315 75 G CA -0.257 44.838 45.100 -0.008 0.000 0.832 75 G HN 0.646 nan 8.290 nan 0.000 0.573 76 D N 0.324 120.709 120.400 -0.025 0.000 2.360 76 D HA 0.344 4.984 4.640 -0.000 0.000 0.210 76 D C 1.843 178.112 176.300 -0.053 0.000 1.047 76 D CA 0.963 54.938 54.000 -0.041 0.000 0.854 76 D CB 0.084 40.871 40.800 -0.021 0.000 0.936 76 D HN 1.065 nan 8.370 nan 0.000 0.514 77 A N 1.303 124.105 122.820 -0.030 0.000 2.591 77 A HA -0.100 4.220 4.320 -0.000 0.000 0.244 77 A C 0.230 177.732 177.584 -0.137 0.000 1.031 77 A CA 0.289 52.320 52.037 -0.010 0.000 0.767 77 A CB 0.073 19.138 19.000 0.107 0.000 0.942 77 A HN 0.024 nan 8.150 nan 0.000 0.514 78 D N 0.642 120.999 120.400 -0.072 0.000 2.400 78 D HA 0.343 4.983 4.640 -0.000 0.000 0.238 78 D C -0.183 175.962 176.300 -0.257 0.000 1.157 78 D CA 0.386 54.314 54.000 -0.120 0.000 0.889 78 D CB 0.854 41.642 40.800 -0.019 0.000 1.199 78 D HN 0.188 nan 8.370 nan 0.000 0.436 79 V N 3.120 122.864 119.914 -0.284 0.000 2.284 79 V HA 0.274 4.394 4.120 -0.000 0.000 0.274 79 V C -0.431 175.649 176.094 -0.023 0.000 1.023 79 V CA -0.601 61.502 62.300 -0.329 0.000 0.808 79 V CB 0.968 32.486 31.823 -0.509 0.000 1.035 79 V HN 0.545 nan 8.190 nan 0.000 0.445 80 D N 1.447 121.942 120.400 0.157 0.000 2.585 80 D HA 0.348 4.988 4.640 -0.000 0.000 0.254 80 D C 0.613 177.038 176.300 0.208 0.000 1.067 80 D CA -0.793 53.293 54.000 0.143 0.000 1.090 80 D CB 0.827 41.695 40.800 0.114 0.000 1.408 80 D HN 0.093 nan 8.370 nan 0.000 0.554 81 D N -0.179 120.306 120.400 0.143 0.000 2.149 81 D HA -0.240 4.400 4.640 -0.000 0.000 0.194 81 D C 1.413 177.801 176.300 0.147 0.000 1.001 81 D CA 1.554 55.635 54.000 0.136 0.000 0.849 81 D CB 0.083 40.937 40.800 0.089 0.000 0.939 81 D HN 0.732 nan 8.370 nan 0.000 0.449 82 E N -0.458 119.825 120.200 0.138 0.000 2.077 82 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 82 E C 2.118 178.803 176.600 0.141 0.000 0.989 82 E CA 0.827 57.292 56.400 0.108 0.000 0.800 82 E CB -0.208 29.548 29.700 0.093 0.000 0.746 82 E HN 0.370 nan 8.360 nan 0.000 0.452 83 W N 0.601 121.957 121.300 0.093 0.000 2.379 83 W HA -0.196 4.464 4.660 -0.000 0.000 0.307 83 W C 1.999 178.636 176.519 0.196 0.000 1.200 83 W CA 1.684 59.137 57.345 0.179 0.000 1.297 83 W CB -0.303 29.239 29.460 0.138 0.000 1.140 83 W HN -0.083 nan 8.180 nan 0.000 0.507 84 V N 1.473 121.690 119.914 0.505 0.000 2.255 84 V HA -0.356 3.764 4.120 -0.000 0.000 0.247 84 V C 2.476 178.640 176.094 0.117 0.000 1.051 84 V CA 2.428 64.962 62.300 0.391 0.000 1.018 84 V CB -1.945 30.077 31.823 0.331 0.000 0.641 84 V HN 0.348 nan 8.190 nan 0.000 0.445 85 A N -0.335 122.527 122.820 0.070 0.000 1.902 85 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 85 A C 2.081 179.585 177.584 -0.133 0.000 1.181 85 A CA 1.803 53.835 52.037 -0.008 0.000 0.623 85 A CB -0.489 18.513 19.000 0.003 0.000 0.818 85 A HN 0.656 nan 8.150 nan 0.000 0.443 86 E N -1.509 118.547 120.200 -0.240 0.000 2.511 86 E HA -0.041 4.309 4.350 -0.000 0.000 0.196 86 E C 0.618 176.727 176.600 -0.818 0.000 1.066 86 E CA 0.411 56.532 56.400 -0.464 0.000 0.871 86 E CB 0.014 29.417 29.700 -0.494 0.000 0.863 86 E HN 0.732 nan 8.360 nan 0.000 0.520 87 H N -1.580 117.200 119.070 -0.483 0.000 3.794 87 H HA 0.197 4.753 4.556 -0.000 0.000 0.258 87 H C 0.384 175.532 175.328 -0.301 0.000 1.120 87 H CA 0.318 56.020 56.048 -0.578 0.000 1.166 87 H CB 1.227 30.163 29.762 -1.376 0.000 1.517 87 H HN -0.049 nan 8.280 nan 0.000 0.615 88 T N 0.536 115.057 114.554 -0.054 0.000 2.905 88 T HA 0.156 4.506 4.350 -0.000 0.000 0.283 88 T C 0.449 175.148 174.700 -0.003 0.000 1.031 88 T CA -0.627 61.528 62.100 0.090 0.000 1.002 88 T CB 1.747 70.803 68.868 0.313 0.000 1.200 88 T HN -0.011 nan 8.240 nan 0.000 0.560 89 D N 0.309 120.652 120.400 -0.095 0.000 2.325 89 D HA 0.164 4.804 4.640 -0.000 0.000 0.234 89 D C -0.495 175.326 176.300 -0.798 0.000 1.122 89 D CA 0.559 54.303 54.000 -0.427 0.000 0.850 89 D CB -0.098 40.396 40.800 -0.510 0.000 0.921 89 D HN 0.393 nan 8.370 nan 0.000 0.513 90 Y N -0.323 120.000 120.300 0.039 0.000 2.633 90 Y HA 0.252 4.802 4.550 -0.000 0.000 0.339 90 Y C 1.189 177.109 175.900 0.033 0.000 1.045 90 Y CA -1.139 56.989 58.100 0.048 0.000 1.098 90 Y CB 1.199 39.706 38.460 0.078 0.000 1.296 90 Y HN -0.321 nan 8.280 nan 0.000 0.494 91 D N -0.249 120.256 120.400 0.174 0.000 2.366 91 D HA 0.053 4.693 4.640 -0.000 0.000 0.205 91 D C -0.376 175.990 176.300 0.110 0.000 1.022 91 D CA 0.941 54.999 54.000 0.096 0.000 0.868 91 D CB 0.385 41.221 40.800 0.059 0.000 0.953 91 D HN 0.679 nan 8.370 nan 0.000 0.514 92 D N -1.177 119.314 120.400 0.151 0.000 2.738 92 D HA 0.065 4.705 4.640 -0.000 0.000 0.308 92 D C 1.004 177.383 176.300 0.132 0.000 1.311 92 D CA -0.669 53.408 54.000 0.129 0.000 0.799 92 D CB 0.516 41.368 40.800 0.088 0.000 1.332 92 D HN -0.194 nan 8.370 nan 0.000 0.441 93 I N 0.371 121.003 120.570 0.104 0.000 2.151 93 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 93 I C 2.275 178.419 176.117 0.046 0.000 1.080 93 I CA 1.789 63.133 61.300 0.073 0.000 1.339 93 I CB -0.461 37.572 38.000 0.055 0.000 1.039 93 I HN 0.325 nan 8.210 nan 0.000 0.409 94 S N 0.879 116.612 115.700 0.055 0.000 2.372 94 S HA -0.216 4.254 4.470 -0.000 0.000 0.227 94 S C 2.143 176.788 174.600 0.074 0.000 1.044 94 S CA 1.636 59.870 58.200 0.057 0.000 1.050 94 S CB -1.012 62.217 63.200 0.048 0.000 0.901 94 S HN 0.685 nan 8.310 nan 0.000 0.447 95 G N 1.303 110.160 108.800 0.096 0.000 2.442 95 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.219 95 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.219 95 G C 1.380 176.191 174.900 -0.149 0.000 1.141 95 G CA 1.011 46.205 45.100 0.157 0.000 0.763 95 G HN 0.407 nan 8.290 nan 0.000 0.554 96 L N 1.249 122.309 121.223 -0.271 0.000 2.023 96 L HA 0.285 4.624 4.340 -0.000 0.000 0.205 96 L C 3.092 179.786 176.870 -0.293 0.000 1.073 96 L CA 2.057 56.570 54.840 -0.545 0.000 0.745 96 L CB -0.953 40.983 42.059 -0.205 0.000 0.900 96 L HN 0.221 nan 8.230 nan 0.000 0.435 97 A N -0.713 122.043 122.820 -0.108 0.000 1.892 97 A HA -0.318 4.002 4.320 -0.000 0.000 0.218 97 A C 2.321 179.881 177.584 -0.039 0.000 1.188 97 A CA 2.212 54.218 52.037 -0.051 0.000 0.631 97 A CB -1.340 17.665 19.000 0.008 0.000 0.822 97 A HN 0.563 nan 8.150 nan 0.000 0.447 98 F N 0.867 120.754 119.950 -0.106 0.000 2.102 98 F HA -0.048 4.479 4.527 -0.000 0.000 0.298 98 F C 2.513 178.265 175.800 -0.080 0.000 1.105 98 F CA 1.280 59.240 58.000 -0.066 0.000 1.239 98 F CB -0.469 38.515 39.000 -0.026 0.000 0.991 98 F HN 0.241 nan 8.300 nan 0.000 0.474 99 A N 0.474 123.199 122.820 -0.159 0.000 1.972 99 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 99 A C 2.279 179.721 177.584 -0.236 0.000 1.169 99 A CA 1.708 53.625 52.037 -0.201 0.000 0.635 99 A CB -1.055 17.798 19.000 -0.245 0.000 0.810 99 A HN 0.511 nan 8.150 nan 0.000 0.446 100 L N -0.914 120.170 121.223 -0.232 0.000 2.023 100 L HA -0.117 4.223 4.340 -0.000 0.000 0.205 100 L C 2.531 179.287 176.870 -0.190 0.000 1.073 100 L CA 1.009 55.745 54.840 -0.173 0.000 0.745 100 L CB -0.618 41.359 42.059 -0.137 0.000 0.900 100 L HN 0.332 nan 8.230 nan 0.000 0.435 101 L N -0.065 121.029 121.223 -0.214 0.000 2.127 101 L HA -0.200 4.140 4.340 -0.000 0.000 0.211 101 L C 2.524 179.231 176.870 -0.272 0.000 1.089 101 L CA 1.592 56.307 54.840 -0.209 0.000 0.757 101 L CB -0.484 41.466 42.059 -0.183 0.000 0.899 101 L HN 0.408 nan 8.230 nan 0.000 0.434 102 S N -1.619 113.831 115.700 -0.416 0.000 2.593 102 S HA 0.014 4.484 4.470 -0.000 0.000 0.217 102 S C 0.502 174.970 174.600 -0.220 0.000 0.966 102 S CA -0.263 57.708 58.200 -0.381 0.000 0.914 102 S CB -0.144 62.682 63.200 -0.623 0.000 0.776 102 S HN 0.448 nan 8.310 nan 0.000 0.523 103 E N 0.156 120.243 120.200 -0.189 0.000 2.252 103 E HA -0.215 4.135 4.350 -0.000 0.000 0.218 103 E C 0.274 176.826 176.600 -0.080 0.000 1.253 103 E CA 0.622 56.944 56.400 -0.129 0.000 0.705 103 E CB -1.248 28.378 29.700 -0.123 0.000 1.172 103 E HN 0.565 nan 8.360 nan 0.000 0.369 104 E N -0.442 119.721 120.200 -0.061 0.000 2.473 104 E HA 0.148 4.498 4.350 -0.000 0.000 0.204 104 E C 0.256 176.884 176.600 0.047 0.000 0.994 104 E CA 0.899 57.304 56.400 0.007 0.000 0.945 104 E CB 1.003 30.733 29.700 0.049 0.000 0.990 104 E HN 0.227 nan 8.360 nan 0.000 0.493 105 T N -1.685 112.885 114.554 0.026 0.000 2.731 105 T HA 0.538 4.888 4.350 -0.000 0.000 0.300 105 T C -1.445 173.261 174.700 0.008 0.000 1.283 105 T CA -0.162 61.971 62.100 0.055 0.000 1.005 105 T CB 1.080 70.036 68.868 0.146 0.000 1.420 105 T HN 0.072 nan 8.240 nan 0.000 0.503 106 T N 0.128 114.701 114.554 0.030 0.000 2.896 106 T HA 0.559 4.909 4.350 -0.000 0.000 0.297 106 T C 1.426 176.146 174.700 0.033 0.000 1.108 106 T CA -0.884 61.221 62.100 0.010 0.000 1.004 106 T CB 1.059 69.936 68.868 0.015 0.000 1.159 106 T HN 0.445 nan 8.240 nan 0.000 0.499 107 L N 0.247 121.481 121.223 0.017 0.000 2.043 107 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 107 L C 3.185 180.092 176.870 0.062 0.000 1.075 107 L CA 1.443 56.303 54.840 0.032 0.000 0.752 107 L CB -0.513 41.548 42.059 0.004 0.000 0.891 107 L HN 0.702 nan 8.230 nan 0.000 0.432 108 R N -0.063 120.470 120.500 0.054 0.000 2.073 108 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 108 R C 2.196 178.545 176.300 0.082 0.000 1.134 108 R CA 1.468 57.607 56.100 0.065 0.000 0.952 108 R CB -0.275 30.059 30.300 0.057 0.000 0.850 108 R HN 0.449 nan 8.270 nan 0.000 0.433 109 E N 0.241 120.489 120.200 0.081 0.000 2.219 109 E HA -0.189 4.161 4.350 -0.000 0.000 0.198 109 E C 0.950 177.621 176.600 0.119 0.000 0.998 109 E CA 0.843 57.297 56.400 0.090 0.000 0.818 109 E CB 0.134 29.887 29.700 0.089 0.000 0.741 109 E HN 0.297 nan 8.360 nan 0.000 0.477 110 Q N -0.592 119.297 119.800 0.150 0.000 2.211 110 Q HA 0.161 4.500 4.340 -0.000 0.000 0.231 110 Q C 0.633 176.784 176.000 0.251 0.000 0.865 110 Q CA 0.310 56.237 55.803 0.206 0.000 0.997 110 Q CB 0.925 29.820 28.738 0.261 0.000 1.101 110 Q HN 0.343 nan 8.270 nan 0.000 0.468 111 G N 1.125 110.039 108.800 0.190 0.000 2.225 111 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.267 111 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.267 111 G C -0.126 174.908 174.900 0.224 0.000 1.024 111 G CA 0.266 45.491 45.100 0.208 0.000 0.784 111 G HN 0.336 nan 8.290 nan 0.000 0.507 112 L N 0.023 121.329 121.223 0.139 0.000 2.342 112 L HA 0.640 4.980 4.340 -0.000 0.000 0.271 112 L C 0.988 177.860 176.870 0.003 0.000 1.008 112 L CA -0.872 53.983 54.840 0.025 0.000 0.818 112 L CB 1.996 44.053 42.059 -0.002 0.000 1.296 112 L HN 0.203 nan 8.230 nan 0.000 0.427 113 S N 2.024 117.700 115.700 -0.040 0.000 2.537 113 S HA 0.138 4.608 4.470 -0.000 0.000 0.286 113 S C -1.650 172.941 174.600 -0.015 0.000 1.299 113 S CA -0.895 57.292 58.200 -0.022 0.000 1.067 113 S CB 0.781 63.954 63.200 -0.045 0.000 0.864 113 S HN 0.393 nan 8.310 nan 0.000 0.494 114 P HA 0.042 nan 4.420 nan 0.000 0.228 114 P C -0.173 177.130 177.300 0.006 0.000 1.151 114 P CA 0.840 63.951 63.100 0.018 0.000 0.770 114 P CB -0.007 31.721 31.700 0.046 0.000 0.786 115 T N 0.393 114.942 114.554 -0.009 0.000 2.823 115 T HA 0.484 4.834 4.350 -0.000 0.000 0.279 115 T C -0.244 174.393 174.700 -0.105 0.000 0.998 115 T CA -0.550 61.527 62.100 -0.038 0.000 0.994 115 T CB 1.130 69.989 68.868 -0.015 0.000 0.960 115 T HN -0.183 nan 8.240 nan 0.000 0.448 116 L N 3.492 124.651 121.223 -0.107 0.000 2.280 116 L HA 0.487 4.827 4.340 -0.000 0.000 0.287 116 L C 0.611 177.368 176.870 -0.187 0.000 1.023 116 L CA -0.703 54.065 54.840 -0.120 0.000 0.819 116 L CB 0.943 42.963 42.059 -0.066 0.000 1.212 116 L HN 0.419 nan 8.230 nan 0.000 0.420 117 R N 4.776 125.123 120.500 -0.255 0.000 2.593 117 R HA 0.382 4.722 4.340 -0.000 0.000 0.282 117 R C -0.374 175.886 176.300 -0.067 0.000 1.300 117 R CA -0.372 55.533 56.100 -0.325 0.000 1.221 117 R CB 0.148 30.220 30.300 -0.380 0.000 1.157 117 R HN 0.544 nan 8.270 nan 0.000 0.555 118 L N 0.924 122.156 121.223 0.015 0.000 2.476 118 L HA 0.188 4.528 4.340 -0.000 0.000 0.255 118 L C 0.767 177.712 176.870 0.125 0.000 1.218 118 L CA -0.331 54.552 54.840 0.071 0.000 0.819 118 L CB 0.060 42.164 42.059 0.075 0.000 1.119 118 L HN 0.482 nan 8.230 nan 0.000 0.485 119 H N 0.080 119.165 119.070 0.025 0.000 2.496 119 H HA 0.342 4.898 4.556 -0.000 0.000 0.342 119 H C -2.406 172.943 175.328 0.034 0.000 1.170 119 H CA -1.729 54.333 56.048 0.025 0.000 1.274 119 H CB 1.758 31.525 29.762 0.009 0.000 1.538 119 H HN 0.260 nan 8.280 nan 0.000 0.542 120 P HA 0.006 nan 4.420 nan 0.000 0.268 120 P C -2.601 174.800 177.300 0.169 0.000 1.208 120 P CA -0.819 62.274 63.100 -0.012 0.000 0.777 120 P CB 0.091 31.700 31.700 -0.151 0.000 0.875 121 P HA 0.018 nan 4.420 nan 0.000 0.271 121 P C -0.343 177.009 177.300 0.087 0.000 1.233 121 P CA 0.166 63.332 63.100 0.111 0.000 0.764 121 P CB 0.428 32.196 31.700 0.114 0.000 0.825 122 R N 2.900 123.453 120.500 0.088 0.000 2.502 122 R HA 0.170 4.510 4.340 -0.000 0.000 0.292 122 R C 1.530 177.850 176.300 0.033 0.000 0.998 122 R CA 0.784 56.918 56.100 0.056 0.000 1.056 122 R CB -1.119 29.195 30.300 0.022 0.000 0.939 122 R HN 0.877 nan 8.270 nan 0.000 0.411 123 G N 1.204 110.017 108.800 0.022 0.000 2.162 123 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.260 123 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.260 123 G C 0.599 175.498 174.900 -0.001 0.000 0.976 123 G CA 0.512 45.618 45.100 0.010 0.000 0.655 123 G HN 1.228 nan 8.290 nan 0.000 0.533 124 G N -0.624 108.164 108.800 -0.019 0.000 2.819 124 G HA2 0.206 4.166 3.960 -0.000 0.000 0.682 124 G HA3 0.206 4.166 3.960 -0.000 0.000 0.682 124 G C -0.003 174.889 174.900 -0.014 0.000 1.481 124 G CA 0.490 45.541 45.100 -0.083 0.000 0.904 124 G HN 2.122 nan 8.290 nan 0.000 0.563 125 H N -1.007 118.084 119.070 0.036 0.000 2.669 125 H HA 0.600 5.156 4.556 -0.000 0.000 0.318 125 H C 0.087 175.439 175.328 0.040 0.000 1.429 125 H CA -0.155 55.918 56.048 0.042 0.000 1.460 125 H CB 1.303 31.093 29.762 0.047 0.000 1.784 125 H HN 0.342 nan 8.280 nan 0.000 0.750 126 D N -0.384 120.196 120.400 0.301 0.000 2.349 126 D HA 0.181 4.821 4.640 -0.000 0.000 0.224 126 D C 0.694 177.117 176.300 0.205 0.000 1.029 126 D CA 1.178 55.288 54.000 0.183 0.000 0.879 126 D CB -0.014 40.841 40.800 0.090 0.000 0.906 126 D HN 0.819 nan 8.370 nan 0.000 0.528 127 G N 0.183 109.218 108.800 0.392 0.000 2.770 127 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.686 127 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.686 127 G C 0.210 175.139 174.900 0.049 0.000 1.180 127 G CA -0.362 44.889 45.100 0.252 0.000 0.767 127 G HN 0.286 nan 8.290 nan 0.000 0.646 128 V N -1.765 118.179 119.914 0.051 0.000 3.170 128 V HA 0.529 4.649 4.120 -0.000 0.000 0.354 128 V C 1.142 177.174 176.094 -0.103 0.000 1.350 128 V CA 0.806 63.068 62.300 -0.063 0.000 1.244 128 V CB -0.034 31.771 31.823 -0.030 0.000 1.222 128 V HN 0.648 nan 8.190 nan 0.000 0.478 129 K N -0.204 120.114 120.400 -0.136 0.000 2.374 129 K HA 0.378 4.698 4.320 -0.000 0.000 0.202 129 K C -0.301 175.953 176.600 -0.577 0.000 1.040 129 K CA -0.143 55.945 56.287 -0.332 0.000 1.085 129 K CB 0.441 32.720 32.500 -0.368 0.000 0.873 129 K HN 0.589 nan 8.250 nan 0.000 0.539 130 H N -0.061 118.974 119.070 -0.058 0.000 3.012 130 H HA 0.256 4.812 4.556 -0.000 0.000 0.367 130 H C -2.746 172.537 175.328 -0.076 0.000 1.211 130 H CA -1.964 54.048 56.048 -0.061 0.000 1.139 130 H CB 2.118 31.853 29.762 -0.045 0.000 1.838 130 H HN -0.128 nan 8.280 nan 0.000 0.550 131 P HA 0.055 nan 4.420 nan 0.000 0.277 131 P C 0.990 178.248 177.300 -0.070 0.000 1.271 131 P CA -0.393 62.690 63.100 -0.028 0.000 0.795 131 P CB 1.584 33.266 31.700 -0.031 0.000 1.101 132 V N 1.215 121.028 119.914 -0.168 0.000 2.255 132 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 132 V C 2.503 178.501 176.094 -0.160 0.000 1.051 132 V CA 2.197 64.350 62.300 -0.246 0.000 1.018 132 V CB -1.321 30.238 31.823 -0.440 0.000 0.641 132 V HN 0.616 nan 8.190 nan 0.000 0.445 133 K N -0.293 120.028 120.400 -0.131 0.000 2.286 133 K HA -0.189 4.131 4.320 -0.000 0.000 0.203 133 K C 1.635 178.185 176.600 -0.084 0.000 1.045 133 K CA 1.403 57.632 56.287 -0.097 0.000 0.935 133 K CB -0.136 32.319 32.500 -0.075 0.000 0.737 133 K HN 0.610 nan 8.250 nan 0.000 0.460 134 E N -0.926 119.225 120.200 -0.082 0.000 2.476 134 E HA 0.073 4.423 4.350 -0.000 0.000 0.196 134 E C 0.636 177.157 176.600 -0.131 0.000 1.029 134 E CA 0.225 56.559 56.400 -0.110 0.000 0.896 134 E CB 0.970 30.602 29.700 -0.113 0.000 1.012 134 E HN 0.442 nan 8.360 nan 0.000 0.475 135 G N 1.160 109.904 108.800 -0.093 0.000 2.176 135 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.232 135 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.232 135 G C 0.541 175.424 174.900 -0.028 0.000 0.986 135 G CA -0.258 44.798 45.100 -0.072 0.000 0.643 135 G HN 0.467 nan 8.290 nan 0.000 0.522 136 G N -1.097 107.699 108.800 -0.006 0.000 2.525 136 G HA2 0.507 4.467 3.960 -0.000 0.000 0.287 136 G HA3 0.507 4.467 3.960 -0.000 0.000 0.287 136 G C 0.475 175.360 174.900 -0.024 0.000 1.350 136 G CA 0.577 45.699 45.100 0.037 0.000 1.039 136 G HN 0.356 nan 8.290 nan 0.000 0.513 137 Q N -1.548 118.239 119.800 -0.022 0.000 2.247 137 Q HA 0.309 4.649 4.340 -0.000 0.000 0.211 137 Q C 0.558 176.626 176.000 0.112 0.000 0.861 137 Q CA -0.067 55.750 55.803 0.024 0.000 0.949 137 Q CB -0.002 28.668 28.738 -0.113 0.000 1.115 137 Q HN 0.433 nan 8.270 nan 0.000 0.507 138 L N -0.130 121.098 121.223 0.008 0.000 2.418 138 L HA 0.633 4.973 4.340 -0.000 0.000 0.265 138 L C 0.882 177.768 176.870 0.027 0.000 1.143 138 L CA -0.015 54.838 54.840 0.022 0.000 0.809 138 L CB 0.735 42.763 42.059 -0.053 0.000 1.124 138 L HN 0.291 nan 8.230 nan 0.000 0.456 139 G N 1.422 110.274 108.800 0.086 0.000 2.725 139 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.220 139 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.220 139 G C -0.533 174.158 174.900 -0.348 0.000 1.357 139 G CA -0.456 44.663 45.100 0.031 0.000 0.866 139 G HN 0.797 nan 8.290 nan 0.000 0.548 140 K N 0.632 120.550 120.400 -0.803 0.000 2.472 140 K HA 0.223 4.543 4.320 -0.000 0.000 0.280 140 K C 0.443 176.730 176.600 -0.522 0.000 1.028 140 K CA 0.297 55.834 56.287 -1.250 0.000 1.045 140 K CB -0.068 31.988 32.500 -0.739 0.000 0.902 140 K HN 0.587 nan 8.250 nan 0.000 0.478 141 H N 1.869 120.578 119.070 -0.601 0.000 2.676 141 H HA 0.129 4.685 4.556 -0.000 0.000 0.352 141 H C -0.609 174.582 175.328 -0.229 0.000 1.193 141 H CA -1.050 54.809 56.048 -0.315 0.000 1.243 141 H CB 1.564 31.186 29.762 -0.234 0.000 1.751 141 H HN 0.658 nan 8.280 nan 0.000 0.567 142 D N -0.160 120.227 120.400 -0.022 0.000 2.344 142 D HA 0.026 4.666 4.640 -0.000 0.000 0.244 142 D C 0.854 177.156 176.300 0.004 0.000 1.134 142 D CA 0.059 54.044 54.000 -0.025 0.000 0.930 142 D CB 1.418 42.202 40.800 -0.027 0.000 1.175 142 D HN 0.431 nan 8.370 nan 0.000 0.437 143 T N 0.785 115.342 114.554 0.004 0.000 2.833 143 T HA -0.172 4.178 4.350 -0.000 0.000 0.269 143 T C 1.563 176.272 174.700 0.015 0.000 1.054 143 T CA 1.243 63.352 62.100 0.014 0.000 1.135 143 T CB -0.007 68.874 68.868 0.022 0.000 0.869 143 T HN 0.504 nan 8.240 nan 0.000 0.466 144 E N 0.265 120.473 120.200 0.013 0.000 2.152 144 E HA -0.044 4.306 4.350 -0.000 0.000 0.192 144 E C 2.389 179.004 176.600 0.026 0.000 0.983 144 E CA 0.903 57.312 56.400 0.015 0.000 0.818 144 E CB -0.317 29.388 29.700 0.009 0.000 0.758 144 E HN 0.498 nan 8.360 nan 0.000 0.467 145 G N 1.616 110.440 108.800 0.040 0.000 2.404 145 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.215 145 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.215 145 G C 1.572 176.544 174.900 0.119 0.000 1.174 145 G CA 0.323 45.482 45.100 0.098 0.000 0.780 145 G HN 0.231 nan 8.290 nan 0.000 0.537 146 I N 1.529 122.132 120.570 0.055 0.000 2.286 146 I HA -0.083 4.087 4.170 -0.000 0.000 0.248 146 I C 1.994 178.090 176.117 -0.036 0.000 1.115 146 I CA 1.272 62.533 61.300 -0.066 0.000 1.392 146 I CB -0.546 37.410 38.000 -0.073 0.000 1.065 146 I HN 0.082 nan 8.210 nan 0.000 0.418 147 D N 0.662 121.061 120.400 -0.002 0.000 2.117 147 D HA -0.158 4.482 4.640 -0.000 0.000 0.198 147 D C 1.829 178.133 176.300 0.007 0.000 0.982 147 D CA 1.036 55.037 54.000 0.002 0.000 0.828 147 D CB -0.168 40.638 40.800 0.009 0.000 0.967 147 D HN 0.319 nan 8.370 nan 0.000 0.464 148 D N 0.026 120.438 120.400 0.019 0.000 2.117 148 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 148 D C 2.154 178.469 176.300 0.026 0.000 0.987 148 D CA 0.428 54.443 54.000 0.026 0.000 0.829 148 D CB -0.168 40.655 40.800 0.038 0.000 0.961 148 D HN 0.156 nan 8.370 nan 0.000 0.460 149 L N 0.860 122.093 121.223 0.017 0.000 2.005 149 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 149 L C 2.329 179.202 176.870 0.005 0.000 1.072 149 L CA 1.301 56.146 54.840 0.008 0.000 0.744 149 L CB -0.631 41.392 42.059 -0.062 0.000 0.895 149 L HN -0.041 nan 8.230 nan 0.000 0.433 150 L N -0.667 120.547 121.223 -0.015 0.000 2.127 150 L HA -0.236 4.104 4.340 -0.000 0.000 0.211 150 L C 2.450 179.323 176.870 0.005 0.000 1.089 150 L CA 1.483 56.320 54.840 -0.005 0.000 0.757 150 L CB -0.550 41.501 42.059 -0.013 0.000 0.899 150 L HN 0.402 nan 8.230 nan 0.000 0.434 151 E N -0.186 120.018 120.200 0.005 0.000 2.112 151 E HA -0.106 4.244 4.350 -0.000 0.000 0.190 151 E C 2.263 178.867 176.600 0.006 0.000 0.979 151 E CA 0.859 57.261 56.400 0.003 0.000 0.814 151 E CB -0.069 29.633 29.700 0.003 0.000 0.762 151 E HN 0.460 nan 8.360 nan 0.000 0.460 152 A N 0.438 123.270 122.820 0.020 0.000 2.121 152 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 152 A C 1.812 179.424 177.584 0.047 0.000 1.154 152 A CA 0.937 52.991 52.037 0.029 0.000 0.679 152 A CB -0.167 18.861 19.000 0.046 0.000 0.795 152 A HN 0.154 nan 8.150 nan 0.000 0.458 153 M N 0.081 119.712 119.600 0.052 0.000 2.404 153 M HA 0.130 4.610 4.480 -0.000 0.000 0.271 153 M C 0.882 177.216 176.300 0.057 0.000 1.128 153 M CA -0.297 55.056 55.300 0.089 0.000 0.982 153 M CB 0.077 32.732 32.600 0.091 0.000 1.445 153 M HN 0.478 nan 8.290 nan 0.000 0.495 154 R N 0.000 120.504 120.500 0.007 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.091 56.100 -0.016 0.000 0.921 154 R CB 0.000 30.281 30.300 -0.032 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535