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 2vi5_1_D DATA FIRST_RESID 13 DATA SEQUENCE LDASGVRLAI VASSWHGKIC DALLDGARKV AAGCGLDDPT VVRVLGAIEI DATA SEQUENCE PVVAQELARN HDAVVALGVV IRGQTPHFDY VCDAVTQGLT RVSLDSSTPI DATA SEQUENCE ANGVLTTNTE EQALDRAGLP TSAEDKGAQA TVAALATALT LRELRAHS 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.865 176.870 -0.008 0.000 1.165 13 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 13 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 14 D N 1.188 121.584 120.400 -0.007 0.000 3.508 14 D HA -0.144 4.499 4.640 0.005 0.000 0.232 14 D C 0.054 176.349 176.300 -0.008 0.000 1.131 14 D CA 1.025 55.020 54.000 -0.008 0.000 1.040 14 D CB -0.226 40.567 40.800 -0.012 0.000 0.879 14 D HN 0.776 nan 8.370 nan 0.000 0.407 15 A N 2.310 125.128 122.820 -0.004 0.000 2.532 15 A HA 0.344 4.667 4.320 0.005 0.000 0.273 15 A C 1.921 179.506 177.584 0.001 0.000 1.342 15 A CA 0.650 52.686 52.037 -0.001 0.000 0.929 15 A CB -0.163 18.838 19.000 0.003 0.000 1.051 15 A HN 0.627 nan 8.150 nan 0.000 0.521 16 S N -1.150 114.549 115.700 -0.002 0.000 2.423 16 S HA -0.034 4.439 4.470 0.005 0.000 0.231 16 S C 1.762 176.362 174.600 0.000 0.000 1.014 16 S CA 1.291 59.491 58.200 0.000 0.000 0.965 16 S CB -0.468 62.731 63.200 -0.002 0.000 0.785 16 S HN 0.592 nan 8.310 nan 0.000 0.495 17 G N 0.811 109.608 108.800 -0.004 0.000 2.623 17 G HA2 0.196 4.159 3.960 0.005 0.000 0.214 17 G HA3 0.196 4.159 3.960 0.005 0.000 0.214 17 G C 0.432 175.331 174.900 -0.000 0.000 1.138 17 G CA 0.356 45.453 45.100 -0.006 0.000 0.794 17 G HN 0.517 nan 8.290 nan 0.000 0.535 18 V N 1.207 121.125 119.914 0.006 0.000 2.637 18 V HA 0.385 4.508 4.120 0.005 0.000 0.296 18 V C -0.134 175.981 176.094 0.035 0.000 1.046 18 V CA -0.811 61.500 62.300 0.018 0.000 1.066 18 V CB 0.619 32.454 31.823 0.019 0.000 0.968 18 V HN 0.292 nan 8.190 nan 0.000 0.483 19 R N 5.841 126.371 120.500 0.049 0.000 2.198 19 R HA 0.475 4.818 4.340 0.005 0.000 0.339 19 R C -0.938 175.489 176.300 0.211 0.000 1.020 19 R CA -0.610 55.549 56.100 0.099 0.000 0.864 19 R CB 1.238 31.538 30.300 -0.000 0.000 1.105 19 R HN 0.641 nan 8.270 nan 0.000 0.463 20 L N 2.468 123.815 121.223 0.207 0.000 2.307 20 L HA 0.613 4.956 4.340 0.005 0.000 0.284 20 L C -0.837 176.017 176.870 -0.027 0.000 1.023 20 L CA -0.267 54.633 54.840 0.100 0.000 0.810 20 L CB 1.727 43.809 42.059 0.039 0.000 1.231 20 L HN 0.711 nan 8.230 nan 0.000 0.423 21 A N 6.024 128.684 122.820 -0.268 0.000 2.350 21 A HA 0.838 5.161 4.320 0.005 0.000 0.324 21 A C -0.942 176.520 177.584 -0.204 0.000 1.118 21 A CA -0.503 51.250 52.037 -0.472 0.000 0.783 21 A CB 0.803 19.281 19.000 -0.870 0.000 1.236 21 A HN 0.671 nan 8.150 nan 0.000 0.457 22 I N 2.165 122.646 120.570 -0.148 0.000 2.439 22 I HA 0.389 4.562 4.170 0.005 0.000 0.285 22 I C -0.654 175.424 176.117 -0.064 0.000 1.021 22 I CA -0.829 60.423 61.300 -0.079 0.000 1.091 22 I CB 1.914 39.886 38.000 -0.045 0.000 1.242 22 I HN 0.383 nan 8.210 nan 0.000 0.439 23 V N 6.560 126.444 119.914 -0.049 0.000 2.384 23 V HA 0.860 4.983 4.120 0.005 0.000 0.287 23 V C -0.279 175.809 176.094 -0.009 0.000 1.020 23 V CA -0.068 62.215 62.300 -0.028 0.000 0.850 23 V CB 1.343 33.149 31.823 -0.028 0.000 0.987 23 V HN 0.803 nan 8.190 nan 0.000 0.436 24 A N 5.319 128.141 122.820 0.003 0.000 2.343 24 A HA 0.818 5.141 4.320 0.005 0.000 0.308 24 A C 0.137 177.742 177.584 0.035 0.000 1.092 24 A CA -0.106 51.943 52.037 0.019 0.000 0.751 24 A CB 1.514 20.526 19.000 0.020 0.000 1.203 24 A HN 1.364 nan 8.150 nan 0.000 0.452 25 S N 1.570 117.300 115.700 0.051 0.000 2.617 25 S HA 0.429 4.902 4.470 0.005 0.000 0.259 25 S C 0.683 175.344 174.600 0.102 0.000 1.301 25 S CA 0.295 58.544 58.200 0.081 0.000 0.984 25 S CB 1.107 64.362 63.200 0.091 0.000 0.954 25 S HN 0.687 nan 8.310 nan 0.000 0.572 26 S N -1.651 114.129 115.700 0.134 0.000 2.559 26 S HA 0.182 4.655 4.470 0.005 0.000 0.226 26 S C -0.465 174.188 174.600 0.088 0.000 1.030 26 S CA -0.569 57.686 58.200 0.091 0.000 0.956 26 S CB -0.207 63.020 63.200 0.045 0.000 0.900 26 S HN 0.712 nan 8.310 nan 0.000 0.510 27 W N 5.241 126.507 121.300 -0.057 0.000 2.712 27 W HA 0.156 4.824 4.660 0.013 0.000 0.345 27 W C 0.209 176.615 176.519 -0.188 0.000 1.424 27 W CA 1.124 58.357 57.345 -0.187 0.000 1.375 27 W CB -0.532 28.819 29.460 -0.181 0.000 1.483 27 W HN 0.395 nan 8.180 nan 0.000 0.561 28 H N 1.836 120.971 119.070 0.107 0.000 3.180 28 H HA -0.131 4.427 4.556 0.003 0.000 0.352 28 H C 1.344 176.699 175.328 0.045 0.000 1.345 28 H CA 0.401 56.495 56.048 0.077 0.000 1.275 28 H CB -1.496 28.346 29.762 0.134 0.000 1.489 28 H HN 0.724 nan 8.280 nan 0.000 0.458 29 G N 1.032 109.868 108.800 0.062 0.000 2.513 29 G HA2 -0.367 3.596 3.960 0.005 0.000 0.219 29 G HA3 -0.367 3.596 3.960 0.005 0.000 0.219 29 G C 1.629 176.559 174.900 0.050 0.000 1.160 29 G CA 1.276 46.399 45.100 0.037 0.000 0.767 29 G HN 0.505 nan 8.290 nan 0.000 0.571 30 K N 0.094 120.524 120.400 0.051 0.000 2.032 30 K HA -0.047 4.276 4.320 0.005 0.000 0.209 30 K C 2.549 179.176 176.600 0.046 0.000 1.048 30 K CA 1.392 57.703 56.287 0.040 0.000 0.927 30 K CB -0.259 32.262 32.500 0.034 0.000 0.712 30 K HN 0.441 nan 8.250 nan 0.000 0.441 31 I N 0.393 121.004 120.570 0.067 0.000 2.353 31 I HA -0.282 3.891 4.170 0.005 0.000 0.248 31 I C 2.462 178.617 176.117 0.063 0.000 1.119 31 I CA 0.578 61.913 61.300 0.059 0.000 1.417 31 I CB -0.316 37.721 38.000 0.061 0.000 1.078 31 I HN 0.268 nan 8.210 nan 0.000 0.421 32 C N 0.846 120.196 119.300 0.083 0.000 2.440 32 C HA -0.140 4.323 4.460 0.005 0.000 0.278 32 C C 2.420 177.437 174.990 0.046 0.000 1.295 32 C CA 0.862 59.924 59.018 0.072 0.000 1.738 32 C CB -0.955 26.838 27.740 0.089 0.000 1.987 32 C HN 0.504 nan 8.230 nan 0.000 0.492 33 D N 0.875 121.298 120.400 0.039 0.000 2.144 33 D HA -0.033 4.610 4.640 0.005 0.000 0.200 33 D C 2.265 178.578 176.300 0.021 0.000 0.978 33 D CA 1.471 55.486 54.000 0.025 0.000 0.833 33 D CB -0.414 40.398 40.800 0.020 0.000 0.961 33 D HN 0.473 nan 8.370 nan 0.000 0.470 34 A N 0.407 123.241 122.820 0.024 0.000 1.898 34 A HA -0.103 4.220 4.320 0.005 0.000 0.216 34 A C 2.300 179.894 177.584 0.017 0.000 1.181 34 A CA 0.843 52.891 52.037 0.018 0.000 0.620 34 A CB -0.736 18.275 19.000 0.018 0.000 0.819 34 A HN 0.206 nan 8.150 nan 0.000 0.442 35 L N -1.084 120.152 121.223 0.022 0.000 2.046 35 L HA -0.170 4.173 4.340 0.005 0.000 0.208 35 L C 2.545 179.424 176.870 0.015 0.000 1.077 35 L CA 1.149 56.000 54.840 0.019 0.000 0.747 35 L CB -0.486 41.588 42.059 0.026 0.000 0.896 35 L HN 0.465 nan 8.230 nan 0.000 0.432 36 L N 0.193 121.426 121.223 0.016 0.000 2.093 36 L HA -0.221 4.122 4.340 0.005 0.000 0.208 36 L C 2.001 178.876 176.870 0.008 0.000 1.085 36 L CA 1.925 56.772 54.840 0.011 0.000 0.755 36 L CB -0.642 41.424 42.059 0.012 0.000 0.904 36 L HN 0.218 nan 8.230 nan 0.000 0.435 37 D N -0.867 119.539 120.400 0.010 0.000 2.104 37 D HA -0.152 4.491 4.640 0.005 0.000 0.194 37 D C 2.173 178.477 176.300 0.007 0.000 0.994 37 D CA 1.518 55.523 54.000 0.008 0.000 0.830 37 D CB -0.446 40.359 40.800 0.008 0.000 0.959 37 D HN 0.399 nan 8.370 nan 0.000 0.452 38 G N -0.072 108.732 108.800 0.007 0.000 2.422 38 G HA2 -0.158 3.805 3.960 0.005 0.000 0.218 38 G HA3 -0.158 3.805 3.960 0.005 0.000 0.218 38 G C 1.698 176.600 174.900 0.005 0.000 1.146 38 G CA 1.151 46.255 45.100 0.006 0.000 0.769 38 G HN 0.441 nan 8.290 nan 0.000 0.547 39 A N 0.898 123.720 122.820 0.004 0.000 1.877 39 A HA -0.003 4.320 4.320 0.005 0.000 0.216 39 A C 2.434 180.019 177.584 0.001 0.000 1.186 39 A CA 1.618 53.656 52.037 0.002 0.000 0.620 39 A CB -0.422 18.578 19.000 -0.000 0.000 0.822 39 A HN 0.335 nan 8.150 nan 0.000 0.443 40 R N -0.385 120.116 120.500 0.002 0.000 2.096 40 R HA -0.115 4.228 4.340 0.005 0.000 0.235 40 R C 2.228 178.531 176.300 0.004 0.000 1.127 40 R CA 1.701 57.803 56.100 0.003 0.000 0.968 40 R CB -0.249 30.053 30.300 0.004 0.000 0.861 40 R HN 0.509 nan 8.270 nan 0.000 0.440 41 K N 0.000 120.403 120.400 0.004 0.000 2.057 41 K HA -0.069 4.254 4.320 0.005 0.000 0.206 41 K C 2.045 178.648 176.600 0.004 0.000 1.050 41 K CA 1.097 57.386 56.287 0.004 0.000 0.935 41 K CB -0.013 32.489 32.500 0.004 0.000 0.715 41 K HN -0.025 nan 8.250 nan 0.000 0.439 42 V N 1.359 121.275 119.914 0.004 0.000 2.343 42 V HA -0.266 3.857 4.120 0.005 0.000 0.247 42 V C 2.305 178.401 176.094 0.004 0.000 1.051 42 V CA 2.035 64.338 62.300 0.003 0.000 1.036 42 V CB -0.635 31.190 31.823 0.003 0.000 0.654 42 V HN 0.366 nan 8.190 nan 0.000 0.451 43 A N 0.125 122.948 122.820 0.004 0.000 1.865 43 A HA -0.191 4.132 4.320 0.005 0.000 0.217 43 A C 2.427 180.015 177.584 0.007 0.000 1.191 43 A CA 2.376 54.416 52.037 0.006 0.000 0.623 43 A CB -0.923 18.081 19.000 0.006 0.000 0.826 43 A HN 0.590 nan 8.150 nan 0.000 0.444 44 A N -0.734 122.089 122.820 0.006 0.000 1.933 44 A HA 0.146 4.469 4.320 0.005 0.000 0.218 44 A C 2.368 179.955 177.584 0.005 0.000 1.175 44 A CA 1.843 53.884 52.037 0.006 0.000 0.628 44 A CB -1.288 17.715 19.000 0.005 0.000 0.814 44 A HN 0.786 nan 8.150 nan 0.000 0.444 45 G N -1.404 107.398 108.800 0.004 0.000 2.443 45 G HA2 -0.159 3.803 3.960 0.005 0.000 0.219 45 G HA3 -0.159 3.803 3.960 0.005 0.000 0.219 45 G C 1.201 176.102 174.900 0.003 0.000 1.131 45 G CA 1.284 46.386 45.100 0.003 0.000 0.775 45 G HN 0.523 nan 8.290 nan 0.000 0.547 46 C N 0.498 119.800 119.300 0.004 0.000 2.673 46 C HA 0.533 4.996 4.460 0.005 0.000 0.274 46 C C 1.991 176.983 174.990 0.004 0.000 1.276 46 C CA -0.059 58.961 59.018 0.003 0.000 1.701 46 C CB -0.935 26.808 27.740 0.004 0.000 1.836 46 C HN 0.775 nan 8.230 nan 0.000 0.596 47 G N 0.686 109.488 108.800 0.004 0.000 2.131 47 G HA2 -0.202 3.761 3.960 0.005 0.000 0.223 47 G HA3 -0.202 3.761 3.960 0.005 0.000 0.223 47 G C -0.172 174.732 174.900 0.007 0.000 0.990 47 G CA -0.340 44.763 45.100 0.004 0.000 0.671 47 G HN 0.510 nan 8.290 nan 0.000 0.521 48 L N 1.010 122.239 121.223 0.009 0.000 2.356 48 L HA 0.396 4.739 4.340 0.005 0.000 0.264 48 L C 0.494 177.371 176.870 0.013 0.000 1.029 48 L CA -0.944 53.904 54.840 0.013 0.000 0.897 48 L CB 1.134 43.204 42.059 0.018 0.000 1.256 48 L HN -0.061 nan 8.230 nan 0.000 0.444 49 D N 0.479 120.886 120.400 0.012 0.000 2.183 49 D HA -0.048 4.595 4.640 0.005 0.000 0.203 49 D C 0.127 176.435 176.300 0.013 0.000 0.969 49 D CA 1.319 55.325 54.000 0.011 0.000 0.842 49 D CB 0.519 41.324 40.800 0.009 0.000 0.957 49 D HN 0.424 nan 8.370 nan 0.000 0.484 50 D N 1.370 121.781 120.400 0.018 0.000 2.441 50 D HA 0.189 4.832 4.640 0.005 0.000 0.287 50 D C -2.174 174.147 176.300 0.035 0.000 1.198 50 D CA -1.002 53.012 54.000 0.023 0.000 0.894 50 D CB 1.938 42.751 40.800 0.022 0.000 1.070 50 D HN 0.115 nan 8.370 nan 0.000 0.499 51 P HA 0.163 nan 4.420 nan 0.000 0.276 51 P C -0.069 177.247 177.300 0.027 0.000 1.244 51 P CA -0.298 62.823 63.100 0.035 0.000 0.801 51 P CB 0.936 32.641 31.700 0.008 0.000 1.006 52 T N 1.181 115.754 114.554 0.030 0.000 2.751 52 T HA 0.208 4.561 4.350 0.005 0.000 0.290 52 T C 0.225 174.886 174.700 -0.064 0.000 0.919 52 T CA -0.057 62.045 62.100 0.003 0.000 1.136 52 T CB -0.239 68.643 68.868 0.024 0.000 0.875 52 T HN 0.107 nan 8.240 nan 0.000 0.532 53 V N 5.351 125.249 119.914 -0.025 0.000 2.384 53 V HA 0.453 4.576 4.120 0.005 0.000 0.287 53 V C 0.036 176.120 176.094 -0.017 0.000 1.020 53 V CA -0.695 61.589 62.300 -0.027 0.000 0.850 53 V CB 1.630 33.446 31.823 -0.011 0.000 0.987 53 V HN 0.626 nan 8.190 nan 0.000 0.436 54 V N 5.801 125.701 119.914 -0.023 0.000 2.604 54 V HA 0.647 4.770 4.120 0.005 0.000 0.305 54 V C -0.285 175.807 176.094 -0.002 0.000 1.043 54 V CA -0.922 61.371 62.300 -0.010 0.000 0.888 54 V CB 2.277 34.092 31.823 -0.014 0.000 0.995 54 V HN 0.748 nan 8.190 nan 0.000 0.429 55 R N 2.834 123.339 120.500 0.007 0.000 2.460 55 R HA 0.760 5.103 4.340 0.005 0.000 0.303 55 R C -0.544 175.769 176.300 0.023 0.000 0.968 55 R CA -0.460 55.649 56.100 0.016 0.000 0.889 55 R CB 1.811 32.122 30.300 0.017 0.000 1.123 55 R HN 0.669 nan 8.270 nan 0.000 0.455 56 V N -0.306 119.628 119.914 0.033 0.000 3.113 56 V HA 0.413 4.536 4.120 0.005 0.000 0.316 56 V C 0.800 176.938 176.094 0.074 0.000 1.125 56 V CA -0.934 61.392 62.300 0.044 0.000 1.026 56 V CB 1.780 33.624 31.823 0.035 0.000 1.080 56 V HN 0.518 nan 8.190 nan 0.000 0.444 57 L N 1.895 123.175 121.223 0.096 0.000 2.007 57 L HA 0.556 4.899 4.340 0.005 0.000 0.205 57 L C 1.245 178.284 176.870 0.282 0.000 1.073 57 L CA 2.428 57.368 54.840 0.167 0.000 0.744 57 L CB -0.611 41.547 42.059 0.167 0.000 0.898 57 L HN 1.084 nan 8.230 nan 0.000 0.435 58 G N -3.518 105.386 108.800 0.174 0.000 2.685 58 G HA2 0.484 4.447 3.960 0.005 0.000 0.298 58 G HA3 0.484 4.447 3.960 0.005 0.000 0.298 58 G C 0.341 175.235 174.900 -0.010 0.000 1.277 58 G CA -0.020 45.109 45.100 0.048 0.000 0.986 58 G HN 0.304 nan 8.290 nan 0.000 0.487 59 A N -0.213 122.563 122.820 -0.074 0.000 2.015 59 A HA 0.049 4.372 4.320 0.005 0.000 0.219 59 A C 2.154 179.699 177.584 -0.065 0.000 1.163 59 A CA 0.936 52.936 52.037 -0.061 0.000 0.646 59 A CB -0.334 18.613 19.000 -0.089 0.000 0.806 59 A HN 0.492 nan 8.150 nan 0.000 0.448 60 I N -0.129 120.392 120.570 -0.081 0.000 2.454 60 I HA -0.165 4.008 4.170 0.005 0.000 0.254 60 I C 1.859 177.960 176.117 -0.026 0.000 1.156 60 I CA 1.409 62.676 61.300 -0.055 0.000 1.433 60 I CB -1.119 36.851 38.000 -0.049 0.000 1.082 60 I HN 0.299 nan 8.210 nan 0.000 0.432 61 E N 0.405 120.597 120.200 -0.014 0.000 2.435 61 E HA 0.000 4.353 4.350 0.005 0.000 0.195 61 E C 2.195 178.795 176.600 0.000 0.000 1.029 61 E CA 0.186 56.587 56.400 0.002 0.000 0.865 61 E CB 0.023 29.734 29.700 0.019 0.000 0.833 61 E HN 0.335 nan 8.360 nan 0.000 0.510 62 I N 1.085 121.651 120.570 -0.007 0.000 2.113 62 I HA -0.172 4.001 4.170 0.005 0.000 0.238 62 I C -0.721 175.390 176.117 -0.009 0.000 1.070 62 I CA 1.395 62.691 61.300 -0.007 0.000 1.332 62 I CB -2.069 35.923 38.000 -0.013 0.000 1.044 62 I HN 0.071 nan 8.210 nan 0.000 0.402 63 P HA -0.143 nan 4.420 nan 0.000 0.216 63 P C 2.182 179.480 177.300 -0.004 0.000 1.153 63 P CA 1.165 64.258 63.100 -0.010 0.000 0.858 63 P CB -0.024 31.668 31.700 -0.013 0.000 0.789 64 V N -0.641 119.271 119.914 -0.002 0.000 2.515 64 V HA -0.160 3.963 4.120 0.005 0.000 0.250 64 V C 2.094 178.191 176.094 0.005 0.000 1.058 64 V CA 1.686 63.987 62.300 0.002 0.000 1.064 64 V CB -0.700 31.125 31.823 0.003 0.000 0.675 64 V HN -0.088 nan 8.190 nan 0.000 0.461 65 V N 0.110 120.026 119.914 0.003 0.000 2.407 65 V HA -0.058 4.065 4.120 0.005 0.000 0.245 65 V C 2.742 178.836 176.094 -0.001 0.000 1.041 65 V CA 1.576 63.878 62.300 0.003 0.000 1.040 65 V CB -0.885 30.939 31.823 0.002 0.000 0.671 65 V HN 0.593 nan 8.190 nan 0.000 0.455 66 A N -0.520 122.297 122.820 -0.006 0.000 1.940 66 A HA -0.340 3.983 4.320 0.005 0.000 0.219 66 A C 2.244 179.830 177.584 0.004 0.000 1.176 66 A CA 2.314 54.346 52.037 -0.009 0.000 0.631 66 A CB -0.562 18.432 19.000 -0.011 0.000 0.814 66 A HN 0.603 nan 8.150 nan 0.000 0.446 67 Q N -0.907 118.898 119.800 0.007 0.000 2.084 67 Q HA -0.253 4.090 4.340 0.005 0.000 0.202 67 Q C 2.046 178.060 176.000 0.024 0.000 0.978 67 Q CA 1.913 57.725 55.803 0.014 0.000 0.844 67 Q CB -0.127 28.617 28.738 0.010 0.000 0.898 67 Q HN 0.660 nan 8.270 nan 0.000 0.426 68 E N 0.422 120.637 120.200 0.024 0.000 2.047 68 E HA -0.143 4.210 4.350 0.005 0.000 0.191 68 E C 1.951 178.589 176.600 0.062 0.000 0.987 68 E CA 1.212 57.633 56.400 0.035 0.000 0.799 68 E CB -0.293 29.425 29.700 0.029 0.000 0.752 68 E HN 0.437 nan 8.360 nan 0.000 0.449 69 L N -0.140 121.118 121.223 0.058 0.000 2.083 69 L HA -0.097 4.246 4.340 0.005 0.000 0.209 69 L C 2.440 179.419 176.870 0.182 0.000 1.083 69 L CA 1.004 55.907 54.840 0.105 0.000 0.752 69 L CB -0.568 41.462 42.059 -0.048 0.000 0.899 69 L HN 0.183 nan 8.230 nan 0.000 0.433 70 A N 0.201 123.075 122.820 0.091 0.000 2.070 70 A HA -0.178 4.145 4.320 0.005 0.000 0.220 70 A C 2.310 179.941 177.584 0.079 0.000 1.159 70 A CA 1.209 53.295 52.037 0.083 0.000 0.656 70 A CB -0.466 18.560 19.000 0.043 0.000 0.800 70 A HN 0.372 nan 8.150 nan 0.000 0.453 71 R N -0.999 119.544 120.500 0.071 0.000 2.235 71 R HA 0.019 4.362 4.340 0.005 0.000 0.213 71 R C 1.309 177.622 176.300 0.020 0.000 1.059 71 R CA 1.229 57.353 56.100 0.040 0.000 0.997 71 R CB -0.177 30.142 30.300 0.032 0.000 0.884 71 R HN 0.669 nan 8.270 nan 0.000 0.462 72 N N -0.619 118.099 118.700 0.030 0.000 2.116 72 N HA 0.030 4.773 4.740 0.005 0.000 0.230 72 N C -1.016 174.292 175.510 -0.336 0.000 1.326 72 N CA -0.064 52.915 53.050 -0.118 0.000 0.867 72 N CB 0.658 39.066 38.487 -0.132 0.000 1.174 72 N HN 0.106 nan 8.380 nan 0.000 0.506 73 H N -0.818 118.254 119.070 0.004 0.000 2.851 73 H HA 0.257 4.815 4.556 0.005 0.000 0.372 73 H C -0.324 175.007 175.328 0.004 0.000 1.158 73 H CA -0.642 55.408 56.048 0.004 0.000 1.159 73 H CB 1.681 31.445 29.762 0.004 0.000 1.757 73 H HN -0.051 nan 8.280 nan 0.000 0.546 74 D N 0.769 121.241 120.400 0.120 0.000 2.289 74 D HA 0.184 4.827 4.640 0.005 0.000 0.207 74 D C 0.143 176.482 176.300 0.065 0.000 0.966 74 D CA 0.755 54.796 54.000 0.068 0.000 0.868 74 D CB 0.559 41.386 40.800 0.044 0.000 0.943 74 D HN 0.494 nan 8.370 nan 0.000 0.514 75 A N 0.092 122.961 122.820 0.082 0.000 2.547 75 A HA 0.550 4.873 4.320 0.005 0.000 0.297 75 A C -1.249 176.347 177.584 0.020 0.000 1.056 75 A CA -0.593 51.470 52.037 0.043 0.000 0.688 75 A CB 1.788 20.805 19.000 0.028 0.000 1.282 75 A HN -0.108 nan 8.150 nan 0.000 0.400 76 V N 1.571 121.482 119.914 -0.004 0.000 2.588 76 V HA 0.545 4.668 4.120 0.005 0.000 0.304 76 V C -0.440 175.636 176.094 -0.031 0.000 1.042 76 V CA -0.671 61.604 62.300 -0.041 0.000 0.877 76 V CB 1.695 33.495 31.823 -0.039 0.000 0.996 76 V HN 0.720 nan 8.190 nan 0.000 0.425 77 V N 3.679 123.569 119.914 -0.040 0.000 2.370 77 V HA 0.710 4.833 4.120 0.005 0.000 0.279 77 V C 0.536 176.615 176.094 -0.025 0.000 1.029 77 V CA -0.462 61.822 62.300 -0.025 0.000 0.870 77 V CB 1.488 33.298 31.823 -0.021 0.000 0.984 77 V HN 0.999 nan 8.190 nan 0.000 0.451 78 A N 7.009 129.819 122.820 -0.017 0.000 2.260 78 A HA 0.829 5.152 4.320 0.005 0.000 0.308 78 A C -0.635 176.946 177.584 -0.005 0.000 1.254 78 A CA -0.349 51.680 52.037 -0.013 0.000 0.874 78 A CB 0.234 19.225 19.000 -0.014 0.000 1.153 78 A HN 0.814 nan 8.150 nan 0.000 0.527 79 L N 2.476 123.700 121.223 0.002 0.000 2.362 79 L HA 0.874 5.216 4.340 0.005 0.000 0.271 79 L C 0.500 177.386 176.870 0.027 0.000 1.002 79 L CA -0.417 54.431 54.840 0.014 0.000 0.818 79 L CB 2.462 44.530 42.059 0.015 0.000 1.298 79 L HN 0.915 nan 8.230 nan 0.000 0.420 80 G N 1.278 110.101 108.800 0.039 0.000 2.451 80 G HA2 0.537 4.500 3.960 0.005 0.000 0.292 80 G HA3 0.537 4.500 3.960 0.005 0.000 0.292 80 G C -2.132 172.818 174.900 0.083 0.000 1.427 80 G CA -0.459 44.680 45.100 0.065 0.000 0.792 80 G HN 0.265 nan 8.290 nan 0.000 0.498 81 V N 0.360 120.359 119.914 0.141 0.000 2.447 81 V HA 0.544 4.667 4.120 0.005 0.000 0.292 81 V C -0.399 175.832 176.094 0.227 0.000 1.021 81 V CA -0.687 61.712 62.300 0.165 0.000 0.850 81 V CB 1.464 33.400 31.823 0.188 0.000 1.005 81 V HN 0.740 nan 8.190 nan 0.000 0.426 82 V N 6.380 126.387 119.914 0.156 0.000 2.334 82 V HA 0.541 4.664 4.120 0.005 0.000 0.281 82 V C -0.167 176.108 176.094 0.303 0.000 1.016 82 V CA -0.365 62.050 62.300 0.191 0.000 0.832 82 V CB 1.480 33.322 31.823 0.032 0.000 0.999 82 V HN 0.698 nan 8.190 nan 0.000 0.439 83 I N 4.314 125.018 120.570 0.223 0.000 2.377 83 I HA 0.496 4.669 4.170 0.005 0.000 0.293 83 I C 0.578 176.706 176.117 0.020 0.000 0.987 83 I CA -0.643 60.684 61.300 0.045 0.000 1.185 83 I CB 1.498 39.425 38.000 -0.122 0.000 1.341 83 I HN 0.584 nan 8.210 nan 0.000 0.455 84 R N 4.254 124.513 120.500 -0.402 0.000 2.522 84 R HA 0.268 4.611 4.340 0.005 0.000 0.284 84 R C 0.318 176.534 176.300 -0.140 0.000 1.032 84 R CA 0.278 56.077 56.100 -0.502 0.000 1.049 84 R CB 0.588 30.335 30.300 -0.922 0.000 0.956 84 R HN 0.898 nan 8.270 nan 0.000 0.422 85 G N 2.147 110.944 108.800 -0.005 0.000 3.075 85 G HA2 0.023 3.986 3.960 0.005 0.000 0.156 85 G HA3 0.023 3.986 3.960 0.005 0.000 0.156 85 G C 0.034 174.953 174.900 0.031 0.000 1.403 85 G CA -0.256 44.873 45.100 0.048 0.000 1.033 85 G HN 0.694 nan 8.290 nan 0.000 0.589 86 Q N -0.647 119.191 119.800 0.063 0.000 2.391 86 Q HA 0.140 4.483 4.340 0.005 0.000 0.211 86 Q C 1.081 177.119 176.000 0.064 0.000 0.908 86 Q CA 0.778 56.611 55.803 0.050 0.000 0.920 86 Q CB 0.422 29.192 28.738 0.052 0.000 1.056 86 Q HN 0.544 nan 8.270 nan 0.000 0.523 87 T N -2.239 112.375 114.554 0.099 0.000 2.948 87 T HA 0.333 4.686 4.350 0.005 0.000 0.285 87 T C -2.275 172.521 174.700 0.160 0.000 1.019 87 T CA -2.064 60.110 62.100 0.124 0.000 1.013 87 T CB 1.267 70.217 68.868 0.136 0.000 1.117 87 T HN -0.238 nan 8.240 nan 0.000 0.533 88 P HA 0.043 nan 4.420 nan 0.000 0.239 88 P C 1.032 178.496 177.300 0.274 0.000 1.184 88 P CA 0.442 63.657 63.100 0.192 0.000 0.760 88 P CB -0.392 31.454 31.700 0.243 0.000 0.884 89 H N -1.105 118.087 119.070 0.203 0.000 2.422 89 H HA -0.190 4.368 4.556 0.003 0.000 0.298 89 H C 1.708 177.112 175.328 0.127 0.000 1.098 89 H CA 0.842 57.011 56.048 0.202 0.000 1.315 89 H CB -0.238 29.591 29.762 0.112 0.000 1.382 89 H HN 0.102 nan 8.280 nan 0.000 0.523 90 F N 2.169 122.062 119.950 -0.095 0.000 2.091 90 F HA -0.273 4.263 4.527 0.017 0.000 0.299 90 F C 2.014 177.690 175.800 -0.207 0.000 1.103 90 F CA 2.058 59.946 58.000 -0.186 0.000 1.228 90 F CB -0.414 38.520 39.000 -0.111 0.000 0.984 90 F HN 0.155 nan 8.300 nan 0.000 0.477 91 D N -0.522 119.728 120.400 -0.250 0.000 2.123 91 D HA -0.231 4.412 4.640 0.005 0.000 0.196 91 D C 2.107 178.088 176.300 -0.531 0.000 0.992 91 D CA 1.916 55.626 54.000 -0.482 0.000 0.833 91 D CB -0.734 39.737 40.800 -0.549 0.000 0.954 91 D HN 0.415 nan 8.370 nan 0.000 0.455 92 Y N 0.496 120.720 120.300 -0.126 0.000 2.395 92 Y HA -0.027 4.513 4.550 -0.016 0.000 0.293 92 Y C 2.502 178.306 175.900 -0.159 0.000 1.123 92 Y CA 0.037 58.082 58.100 -0.092 0.000 1.227 92 Y CB -0.606 37.861 38.460 0.011 0.000 1.012 92 Y HN -0.179 nan 8.280 nan 0.000 0.552 93 V N -1.424 118.382 119.914 -0.179 0.000 2.358 93 V HA -0.295 3.828 4.120 0.005 0.000 0.246 93 V C 2.205 178.132 176.094 -0.277 0.000 1.047 93 V CA 1.747 63.886 62.300 -0.269 0.000 1.035 93 V CB -0.806 30.740 31.823 -0.462 0.000 0.658 93 V HN 0.518 nan 8.190 nan 0.000 0.452 94 C N -0.153 118.895 119.300 -0.419 0.000 2.435 94 C HA -0.106 4.357 4.460 0.005 0.000 0.279 94 C C 2.465 177.317 174.990 -0.230 0.000 1.321 94 C CA 0.438 59.227 59.018 -0.383 0.000 1.752 94 C CB -1.022 26.357 27.740 -0.602 0.000 1.959 94 C HN 0.586 nan 8.230 nan 0.000 0.500 95 D N 1.295 121.579 120.400 -0.193 0.000 2.097 95 D HA -0.088 4.555 4.640 0.005 0.000 0.195 95 D C 2.336 178.601 176.300 -0.059 0.000 0.989 95 D CA 1.812 55.754 54.000 -0.096 0.000 0.827 95 D CB -0.533 40.247 40.800 -0.033 0.000 0.966 95 D HN 0.476 nan 8.370 nan 0.000 0.456 96 A N 0.564 123.353 122.820 -0.051 0.000 1.902 96 A HA -0.142 4.181 4.320 0.005 0.000 0.217 96 A C 2.551 180.105 177.584 -0.050 0.000 1.181 96 A CA 1.359 53.374 52.037 -0.036 0.000 0.623 96 A CB -0.761 18.222 19.000 -0.028 0.000 0.818 96 A HN 0.149 nan 8.150 nan 0.000 0.443 97 V N -0.291 119.577 119.914 -0.077 0.000 2.295 97 V HA -0.235 3.888 4.120 0.005 0.000 0.246 97 V C 2.750 178.810 176.094 -0.057 0.000 1.049 97 V CA 2.489 64.747 62.300 -0.070 0.000 1.024 97 V CB -1.385 30.383 31.823 -0.092 0.000 0.648 97 V HN 0.609 nan 8.190 nan 0.000 0.447 98 T N -0.404 114.110 114.554 -0.067 0.000 2.607 98 T HA -0.317 4.036 4.350 0.005 0.000 0.267 98 T C 1.947 176.627 174.700 -0.035 0.000 1.049 98 T CA 2.047 64.116 62.100 -0.052 0.000 1.162 98 T CB -0.339 68.493 68.868 -0.060 0.000 0.863 98 T HN 0.531 nan 8.240 nan 0.000 0.424 99 Q N 0.106 119.887 119.800 -0.031 0.000 2.061 99 Q HA -0.068 4.275 4.340 0.005 0.000 0.204 99 Q C 2.750 178.739 176.000 -0.017 0.000 0.984 99 Q CA 1.470 57.261 55.803 -0.020 0.000 0.846 99 Q CB -0.524 28.206 28.738 -0.014 0.000 0.902 99 Q HN 0.624 nan 8.270 nan 0.000 0.421 100 G N 0.793 109.581 108.800 -0.020 0.000 2.433 100 G HA2 -0.212 3.751 3.960 0.005 0.000 0.216 100 G HA3 -0.212 3.751 3.960 0.005 0.000 0.216 100 G C 1.400 176.292 174.900 -0.014 0.000 1.186 100 G CA 0.516 45.606 45.100 -0.016 0.000 0.779 100 G HN 0.165 nan 8.290 nan 0.000 0.543 101 L N 0.531 121.743 121.223 -0.018 0.000 2.056 101 L HA -0.077 4.266 4.340 0.005 0.000 0.207 101 L C 3.186 180.049 176.870 -0.011 0.000 1.078 101 L CA 1.574 56.405 54.840 -0.015 0.000 0.749 101 L CB -0.947 41.100 42.059 -0.019 0.000 0.901 101 L HN 0.197 nan 8.230 nan 0.000 0.433 102 T N -0.744 113.802 114.554 -0.013 0.000 2.746 102 T HA -0.227 4.126 4.350 0.005 0.000 0.267 102 T C 1.979 176.676 174.700 -0.006 0.000 1.039 102 T CA 1.423 63.518 62.100 -0.009 0.000 1.142 102 T CB -0.231 68.631 68.868 -0.011 0.000 0.866 102 T HN 0.292 nan 8.240 nan 0.000 0.444 103 R N 0.781 121.278 120.500 -0.006 0.000 2.073 103 R HA -0.073 4.270 4.340 0.005 0.000 0.234 103 R C 2.335 178.635 176.300 -0.001 0.000 1.134 103 R CA 1.270 57.368 56.100 -0.003 0.000 0.952 103 R CB -0.641 29.656 30.300 -0.004 0.000 0.850 103 R HN 0.215 nan 8.270 nan 0.000 0.433 104 V N 1.408 121.322 119.914 -0.001 0.000 2.332 104 V HA -0.293 3.830 4.120 0.005 0.000 0.248 104 V C 2.570 178.667 176.094 0.004 0.000 1.055 104 V CA 2.163 64.464 62.300 0.002 0.000 1.038 104 V CB -0.574 31.250 31.823 0.001 0.000 0.651 104 V HN 0.667 nan 8.190 nan 0.000 0.450 105 S N 0.165 115.867 115.700 0.002 0.000 2.368 105 S HA -0.165 4.308 4.470 0.005 0.000 0.225 105 S C 1.923 176.527 174.600 0.006 0.000 1.030 105 S CA 1.799 60.002 58.200 0.005 0.000 0.999 105 S CB -0.601 62.600 63.200 0.002 0.000 0.844 105 S HN 0.534 nan 8.310 nan 0.000 0.459 106 L N 0.913 122.138 121.223 0.004 0.000 2.209 106 L HA 0.067 4.410 4.340 0.005 0.000 0.207 106 L C 2.324 179.197 176.870 0.005 0.000 1.094 106 L CA 0.960 55.803 54.840 0.004 0.000 0.790 106 L CB -0.599 41.461 42.059 0.002 0.000 0.932 106 L HN 0.193 nan 8.230 nan 0.000 0.447 107 D N 0.092 120.495 120.400 0.005 0.000 2.117 107 D HA -0.155 4.488 4.640 0.005 0.000 0.197 107 D C 2.292 178.597 176.300 0.008 0.000 0.987 107 D CA 1.838 55.841 54.000 0.006 0.000 0.829 107 D CB 0.024 40.827 40.800 0.005 0.000 0.961 107 D HN 0.306 nan 8.370 nan 0.000 0.460 108 S N -1.383 114.323 115.700 0.010 0.000 2.535 108 S HA 0.113 4.586 4.470 0.005 0.000 0.214 108 S C 0.667 175.276 174.600 0.015 0.000 0.980 108 S CA 0.144 58.352 58.200 0.014 0.000 0.907 108 S CB 0.322 63.533 63.200 0.019 0.000 0.790 108 S HN -0.019 nan 8.310 nan 0.000 0.510 109 S N 0.961 116.669 115.700 0.012 0.000 3.614 109 S HA -0.119 4.354 4.470 0.005 0.000 0.360 109 S C -0.156 174.454 174.600 0.016 0.000 1.023 109 S CA 0.926 59.133 58.200 0.013 0.000 1.114 109 S CB -2.284 60.923 63.200 0.012 0.000 0.907 109 S HN 0.774 nan 8.310 nan 0.000 0.470 110 T N 2.146 116.711 114.554 0.017 0.000 2.881 110 T HA 0.503 4.856 4.350 0.005 0.000 0.290 110 T C -2.920 171.790 174.700 0.017 0.000 1.000 110 T CA -1.554 60.560 62.100 0.022 0.000 0.978 110 T CB 1.949 70.835 68.868 0.030 0.000 0.997 110 T HN -0.198 nan 8.240 nan 0.000 0.443 111 P HA 0.170 nan 4.420 nan 0.000 0.261 111 P C -0.694 176.611 177.300 0.008 0.000 1.203 111 P CA -0.241 62.866 63.100 0.011 0.000 0.767 111 P CB 0.086 31.793 31.700 0.012 0.000 0.785 112 I N 3.014 123.585 120.570 0.003 0.000 2.388 112 I HA 0.329 4.502 4.170 0.005 0.000 0.281 112 I C 0.682 176.795 176.117 -0.005 0.000 1.046 112 I CA -1.375 59.924 61.300 -0.003 0.000 1.187 112 I CB 0.319 38.317 38.000 -0.004 0.000 1.351 112 I HN 0.248 nan 8.210 nan 0.000 0.472 113 A N 5.141 127.957 122.820 -0.006 0.000 2.440 113 A HA 0.217 4.540 4.320 0.005 0.000 0.251 113 A C 0.390 177.969 177.584 -0.008 0.000 1.089 113 A CA -0.248 51.786 52.037 -0.006 0.000 0.779 113 A CB -0.102 18.896 19.000 -0.004 0.000 1.022 113 A HN 0.767 nan 8.150 nan 0.000 0.492 114 N N 1.825 120.521 118.700 -0.008 0.000 2.558 114 N HA 0.413 5.156 4.740 0.005 0.000 0.233 114 N C 0.656 176.163 175.510 -0.005 0.000 1.038 114 N CA 0.189 53.233 53.050 -0.010 0.000 0.934 114 N CB 0.447 38.926 38.487 -0.013 0.000 1.175 114 N HN 0.669 nan 8.380 nan 0.000 0.512 115 G N 2.203 111.002 108.800 -0.003 0.000 3.820 115 G HA2 0.147 4.110 3.960 0.005 0.000 0.293 115 G HA3 0.147 4.110 3.960 0.005 0.000 0.293 115 G C -0.195 174.710 174.900 0.008 0.000 1.152 115 G CA -0.167 44.935 45.100 0.003 0.000 0.921 115 G HN 0.377 nan 8.290 nan 0.000 0.544 116 V N 2.221 122.136 119.914 0.002 0.000 2.368 116 V HA 0.256 4.379 4.120 0.005 0.000 0.266 116 V C 0.447 176.549 176.094 0.012 0.000 1.045 116 V CA -0.557 61.746 62.300 0.005 0.000 0.899 116 V CB 1.029 32.843 31.823 -0.014 0.000 1.006 116 V HN 0.225 nan 8.190 nan 0.000 0.470 117 L N 5.348 126.590 121.223 0.031 0.000 2.410 117 L HA 0.360 4.703 4.340 0.005 0.000 0.273 117 L C 0.685 177.598 176.870 0.073 0.000 1.152 117 L CA 0.112 54.978 54.840 0.043 0.000 0.855 117 L CB 0.923 43.007 42.059 0.041 0.000 1.129 117 L HN 0.782 nan 8.230 nan 0.000 0.463 118 T N -1.131 113.483 114.554 0.099 0.000 3.064 118 T HA 0.453 4.806 4.350 0.005 0.000 0.367 118 T C -0.126 174.742 174.700 0.279 0.000 1.202 118 T CA -0.747 61.490 62.100 0.230 0.000 1.133 118 T CB 0.756 69.695 68.868 0.117 0.000 1.074 118 T HN 0.647 nan 8.240 nan 0.000 0.519 119 T N 0.382 115.051 114.554 0.192 0.000 2.932 119 T HA 0.508 4.861 4.350 0.005 0.000 0.289 119 T C 0.735 175.290 174.700 -0.242 0.000 1.039 119 T CA -0.989 61.104 62.100 -0.012 0.000 1.024 119 T CB 1.637 70.487 68.868 -0.029 0.000 1.090 119 T HN 0.187 nan 8.240 nan 0.000 0.496 120 N N 0.842 119.401 118.700 -0.235 0.000 2.290 120 N HA 0.076 4.819 4.740 0.005 0.000 0.179 120 N C 0.942 176.325 175.510 -0.211 0.000 1.016 120 N CA 1.115 53.985 53.050 -0.299 0.000 0.871 120 N CB -0.025 38.341 38.487 -0.202 0.000 0.987 120 N HN 0.939 nan 8.380 nan 0.000 0.431 121 T N -2.970 111.500 114.554 -0.140 0.000 2.907 121 T HA 0.329 4.682 4.350 0.005 0.000 0.290 121 T C 0.795 175.438 174.700 -0.096 0.000 1.066 121 T CA -0.790 61.248 62.100 -0.103 0.000 1.012 121 T CB 2.679 71.502 68.868 -0.074 0.000 1.184 121 T HN -0.092 nan 8.240 nan 0.000 0.522 122 E N 0.142 120.291 120.200 -0.086 0.000 2.106 122 E HA -0.149 4.204 4.350 0.005 0.000 0.192 122 E C 1.559 178.122 176.600 -0.062 0.000 0.984 122 E CA 1.128 57.473 56.400 -0.092 0.000 0.806 122 E CB 0.006 29.662 29.700 -0.073 0.000 0.750 122 E HN 0.768 nan 8.360 nan 0.000 0.458 123 E N 0.560 120.733 120.200 -0.046 0.000 2.085 123 E HA -0.228 4.125 4.350 0.005 0.000 0.194 123 E C 2.130 178.711 176.600 -0.031 0.000 0.994 123 E CA 1.408 57.788 56.400 -0.033 0.000 0.801 123 E CB -0.044 29.640 29.700 -0.028 0.000 0.743 123 E HN 0.293 nan 8.360 nan 0.000 0.453 124 Q N -0.241 119.536 119.800 -0.038 0.000 2.124 124 Q HA -0.126 4.217 4.340 0.005 0.000 0.202 124 Q C 2.213 178.198 176.000 -0.025 0.000 0.977 124 Q CA 1.284 57.068 55.803 -0.031 0.000 0.850 124 Q CB -0.140 28.575 28.738 -0.039 0.000 0.901 124 Q HN 0.312 nan 8.270 nan 0.000 0.429 125 A N 0.662 123.461 122.820 -0.035 0.000 1.897 125 A HA -0.116 4.207 4.320 0.005 0.000 0.215 125 A C 2.038 179.612 177.584 -0.016 0.000 1.181 125 A CA 0.868 52.889 52.037 -0.027 0.000 0.620 125 A CB -0.554 18.413 19.000 -0.055 0.000 0.821 125 A HN 0.267 nan 8.150 nan 0.000 0.443 126 L N -0.552 120.659 121.223 -0.020 0.000 2.083 126 L HA -0.182 4.161 4.340 0.005 0.000 0.209 126 L C 2.126 178.992 176.870 -0.005 0.000 1.083 126 L CA 1.599 56.433 54.840 -0.010 0.000 0.752 126 L CB -0.482 41.570 42.059 -0.011 0.000 0.899 126 L HN 0.308 nan 8.230 nan 0.000 0.433 127 D N -0.049 120.346 120.400 -0.009 0.000 2.371 127 D HA -0.099 4.544 4.640 0.005 0.000 0.221 127 D C 1.713 178.012 176.300 -0.003 0.000 0.986 127 D CA 0.794 54.791 54.000 -0.006 0.000 0.899 127 D CB 0.233 41.028 40.800 -0.009 0.000 0.902 127 D HN 0.142 nan 8.370 nan 0.000 0.530 128 R N -1.119 119.381 120.500 -0.001 0.000 2.543 128 R HA 0.412 4.755 4.340 0.005 0.000 0.323 128 R C 1.096 177.400 176.300 0.007 0.000 1.002 128 R CA 0.220 56.322 56.100 0.003 0.000 1.106 128 R CB 1.005 31.308 30.300 0.004 0.000 1.280 128 R HN -0.025 nan 8.270 nan 0.000 0.549 129 A N 0.120 122.945 122.820 0.007 0.000 2.169 129 A HA 0.323 4.646 4.320 0.005 0.000 0.210 129 A C 1.304 178.894 177.584 0.010 0.000 1.168 129 A CA 0.690 52.734 52.037 0.012 0.000 0.813 129 A CB 0.269 19.278 19.000 0.015 0.000 0.861 129 A HN 0.312 nan 8.150 nan 0.000 0.481 130 G N -0.574 108.230 108.800 0.007 0.000 2.165 130 G HA2 -0.164 3.799 3.960 0.005 0.000 0.226 130 G HA3 -0.164 3.799 3.960 0.005 0.000 0.226 130 G C -0.029 174.874 174.900 0.006 0.000 1.035 130 G CA 0.171 45.274 45.100 0.006 0.000 0.744 130 G HN 0.391 nan 8.290 nan 0.000 0.501 131 L N -0.556 120.671 121.223 0.005 0.000 2.466 131 L HA 0.336 4.679 4.340 0.005 0.000 0.257 131 L C 0.013 176.885 176.870 0.003 0.000 1.189 131 L CA -1.696 53.147 54.840 0.005 0.000 0.813 131 L CB 0.338 42.400 42.059 0.005 0.000 1.118 131 L HN -0.069 nan 8.230 nan 0.000 0.471 132 P HA -0.228 nan 4.420 nan 0.000 0.219 132 P C 0.984 178.285 177.300 0.001 0.000 1.158 132 P CA 1.912 65.013 63.100 0.002 0.000 0.895 132 P CB -0.110 31.591 31.700 0.002 0.000 0.792 133 T N -5.947 108.607 114.554 0.000 0.000 3.145 133 T HA 0.252 4.605 4.350 0.005 0.000 0.255 133 T C 0.606 175.306 174.700 -0.001 0.000 1.039 133 T CA -0.365 61.735 62.100 -0.001 0.000 0.928 133 T CB -0.468 68.399 68.868 -0.001 0.000 1.029 133 T HN -0.129 nan 8.240 nan 0.000 0.554 134 S N 1.163 116.863 115.700 -0.000 0.000 2.576 134 S HA 0.587 5.060 4.470 0.005 0.000 0.276 134 S C 1.641 176.240 174.600 -0.001 0.000 1.339 134 S CA -0.231 57.969 58.200 -0.001 0.000 1.039 134 S CB 1.086 64.286 63.200 0.001 0.000 0.902 134 S HN 0.554 nan 8.310 nan 0.000 0.516 135 A N 2.072 124.892 122.820 -0.002 0.000 1.929 135 A HA 0.036 4.359 4.320 0.005 0.000 0.216 135 A C 0.818 178.401 177.584 -0.000 0.000 1.176 135 A CA 0.887 52.923 52.037 -0.001 0.000 0.628 135 A CB -0.249 18.749 19.000 -0.003 0.000 0.816 135 A HN 0.891 nan 8.150 nan 0.000 0.444 136 E N -1.964 118.236 120.200 0.000 0.000 2.456 136 E HA 0.512 4.865 4.350 0.005 0.000 0.276 136 E C -2.003 174.599 176.600 0.003 0.000 0.981 136 E CA -0.930 55.471 56.400 0.001 0.000 0.814 136 E CB 1.041 30.742 29.700 0.001 0.000 1.382 136 E HN -0.073 nan 8.360 nan 0.000 0.459 137 D N 0.339 120.741 120.400 0.004 0.000 2.440 137 D HA 0.173 4.815 4.640 0.005 0.000 0.252 137 D C -0.025 176.279 176.300 0.005 0.000 1.180 137 D CA -0.520 53.483 54.000 0.005 0.000 0.894 137 D CB 1.234 42.037 40.800 0.005 0.000 1.111 137 D HN 0.299 nan 8.370 nan 0.000 0.544 138 K N 1.661 122.065 120.400 0.007 0.000 2.296 138 K HA 0.055 4.378 4.320 0.005 0.000 0.200 138 K C 1.736 178.340 176.600 0.007 0.000 1.048 138 K CA 0.480 56.771 56.287 0.007 0.000 0.966 138 K CB -0.006 32.499 32.500 0.008 0.000 0.754 138 K HN 0.487 nan 8.250 nan 0.000 0.466 139 G N 1.397 110.202 108.800 0.008 0.000 2.402 139 G HA2 -0.199 3.764 3.960 0.005 0.000 0.216 139 G HA3 -0.199 3.764 3.960 0.005 0.000 0.216 139 G C 1.706 176.608 174.900 0.005 0.000 1.162 139 G CA 0.980 46.084 45.100 0.007 0.000 0.777 139 G HN 0.352 nan 8.290 nan 0.000 0.539 140 A N 0.448 123.271 122.820 0.005 0.000 1.873 140 A HA -0.053 4.270 4.320 0.005 0.000 0.215 140 A C 2.322 179.908 177.584 0.003 0.000 1.186 140 A CA 1.883 53.923 52.037 0.004 0.000 0.616 140 A CB -0.468 18.535 19.000 0.004 0.000 0.823 140 A HN 0.423 nan 8.150 nan 0.000 0.442 141 Q N -0.652 119.150 119.800 0.003 0.000 2.096 141 Q HA -0.136 4.207 4.340 0.005 0.000 0.204 141 Q C 2.398 178.399 176.000 0.002 0.000 0.982 141 Q CA 1.512 57.317 55.803 0.002 0.000 0.850 141 Q CB -0.390 28.349 28.738 0.003 0.000 0.901 141 Q HN 0.688 nan 8.270 nan 0.000 0.422 142 A N 0.269 123.090 122.820 0.002 0.000 1.930 142 A HA -0.154 4.169 4.320 0.005 0.000 0.217 142 A C 2.185 179.769 177.584 -0.000 0.000 1.175 142 A CA 1.742 53.779 52.037 0.000 0.000 0.627 142 A CB -0.665 18.335 19.000 -0.001 0.000 0.815 142 A HN 0.323 nan 8.150 nan 0.000 0.443 143 T N -0.377 114.177 114.554 -0.000 0.000 2.777 143 T HA -0.085 4.268 4.350 0.005 0.000 0.266 143 T C 1.880 176.581 174.700 0.002 0.000 1.040 143 T CA 1.396 63.495 62.100 -0.000 0.000 1.141 143 T CB -0.411 68.457 68.868 -0.000 0.000 0.868 143 T HN 0.151 nan 8.240 nan 0.000 0.444 144 V N 1.980 121.895 119.914 0.002 0.000 2.287 144 V HA -0.217 3.906 4.120 0.005 0.000 0.248 144 V C 2.946 179.042 176.094 0.003 0.000 1.053 144 V CA 1.826 64.128 62.300 0.003 0.000 1.027 144 V CB -1.300 30.524 31.823 0.002 0.000 0.646 144 V HN 0.542 nan 8.190 nan 0.000 0.447 145 A N -0.059 122.763 122.820 0.002 0.000 1.883 145 A HA -0.166 4.157 4.320 0.005 0.000 0.217 145 A C 2.425 180.011 177.584 0.004 0.000 1.186 145 A CA 2.383 54.421 52.037 0.003 0.000 0.624 145 A CB -0.860 18.141 19.000 0.002 0.000 0.822 145 A HN 0.598 nan 8.150 nan 0.000 0.444 146 A N -0.505 122.317 122.820 0.003 0.000 1.873 146 A HA 0.011 4.334 4.320 0.005 0.000 0.215 146 A C 2.198 179.787 177.584 0.009 0.000 1.186 146 A CA 1.478 53.518 52.037 0.005 0.000 0.616 146 A CB -0.582 18.419 19.000 0.002 0.000 0.823 146 A HN 0.462 nan 8.150 nan 0.000 0.442 147 L N -0.802 120.426 121.223 0.008 0.000 2.056 147 L HA -0.151 4.192 4.340 0.005 0.000 0.207 147 L C 3.101 179.975 176.870 0.008 0.000 1.078 147 L CA 1.034 55.880 54.840 0.009 0.000 0.749 147 L CB -0.523 41.540 42.059 0.008 0.000 0.901 147 L HN 0.420 nan 8.230 nan 0.000 0.433 148 A N -0.308 122.516 122.820 0.006 0.000 1.902 148 A HA -0.193 4.130 4.320 0.005 0.000 0.217 148 A C 2.355 179.943 177.584 0.008 0.000 1.181 148 A CA 2.337 54.377 52.037 0.006 0.000 0.623 148 A CB -0.912 18.091 19.000 0.005 0.000 0.818 148 A HN 0.421 nan 8.150 nan 0.000 0.443 149 T N 0.246 114.805 114.554 0.009 0.000 2.821 149 T HA 0.072 4.425 4.350 0.005 0.000 0.267 149 T C 2.198 176.906 174.700 0.014 0.000 1.046 149 T CA 1.307 63.413 62.100 0.011 0.000 1.139 149 T CB -0.407 68.467 68.868 0.010 0.000 0.871 149 T HN 0.575 nan 8.240 nan 0.000 0.454 150 A N 1.379 124.208 122.820 0.014 0.000 1.902 150 A HA 0.044 4.367 4.320 0.005 0.000 0.217 150 A C 2.284 179.877 177.584 0.014 0.000 1.181 150 A CA 1.133 53.180 52.037 0.017 0.000 0.623 150 A CB -0.822 18.190 19.000 0.020 0.000 0.818 150 A HN 0.466 nan 8.150 nan 0.000 0.443 151 L N -0.918 120.311 121.223 0.009 0.000 2.093 151 L HA -0.126 4.217 4.340 0.005 0.000 0.208 151 L C 2.760 179.634 176.870 0.007 0.000 1.085 151 L CA 1.612 56.453 54.840 0.002 0.000 0.755 151 L CB -0.801 41.256 42.059 -0.002 0.000 0.904 151 L HN 0.323 nan 8.230 nan 0.000 0.435 152 T N 0.292 114.854 114.554 0.013 0.000 2.708 152 T HA -0.150 4.203 4.350 0.005 0.000 0.266 152 T C 1.955 176.674 174.700 0.031 0.000 1.037 152 T CA 1.233 63.345 62.100 0.020 0.000 1.146 152 T CB -0.225 68.653 68.868 0.017 0.000 0.865 152 T HN 0.187 nan 8.240 nan 0.000 0.435 153 L N 0.229 121.469 121.223 0.028 0.000 2.141 153 L HA -0.024 4.319 4.340 0.005 0.000 0.209 153 L C 2.878 179.779 176.870 0.052 0.000 1.094 153 L CA 1.140 56.001 54.840 0.035 0.000 0.763 153 L CB -0.429 41.647 42.059 0.027 0.000 0.908 153 L HN 0.156 nan 8.230 nan 0.000 0.437 154 R N -0.303 120.223 120.500 0.042 0.000 2.096 154 R HA -0.139 4.204 4.340 0.005 0.000 0.235 154 R C 2.169 178.528 176.300 0.098 0.000 1.127 154 R CA 1.005 57.133 56.100 0.047 0.000 0.968 154 R CB -0.096 30.201 30.300 -0.005 0.000 0.861 154 R HN 0.309 nan 8.270 nan 0.000 0.440 155 E N 0.563 120.816 120.200 0.089 0.000 2.152 155 E HA -0.096 4.256 4.350 0.005 0.000 0.192 155 E C 1.995 178.753 176.600 0.264 0.000 0.983 155 E CA 0.817 57.333 56.400 0.193 0.000 0.818 155 E CB 0.097 29.849 29.700 0.086 0.000 0.758 155 E HN 0.354 nan 8.360 nan 0.000 0.467 156 L N 0.026 121.327 121.223 0.130 0.000 2.240 156 L HA -0.006 4.337 4.340 0.005 0.000 0.211 156 L C 1.531 178.426 176.870 0.042 0.000 1.106 156 L CA 0.462 55.342 54.840 0.067 0.000 0.793 156 L CB 0.034 42.117 42.059 0.040 0.000 0.927 156 L HN -0.116 nan 8.230 nan 0.000 0.446 157 R N -0.246 120.304 120.500 0.084 0.000 2.541 157 R HA 0.513 4.855 4.340 0.005 0.000 0.254 157 R C 0.188 176.502 176.300 0.024 0.000 1.130 157 R CA -0.405 55.726 56.100 0.052 0.000 1.152 157 R CB 0.464 30.804 30.300 0.066 0.000 1.222 157 R HN 0.012 nan 8.270 nan 0.000 0.579 158 A N 2.245 125.066 122.820 0.002 0.000 2.537 158 A HA 0.065 4.388 4.320 0.005 0.000 0.260 158 A C -0.563 177.041 177.584 0.034 0.000 1.082 158 A CA 0.442 52.453 52.037 -0.043 0.000 0.765 158 A CB -0.428 18.564 19.000 -0.013 0.000 1.019 158 A HN 0.836 nan 8.150 nan 0.000 0.507 159 H N 1.435 120.505 119.070 0.000 0.000 3.287 159 H HA 0.384 4.943 4.556 0.004 0.000 0.329 159 H C -0.658 174.670 175.328 -0.000 0.000 1.130 159 H CA -0.405 55.643 56.048 -0.000 0.000 1.593 159 H CB -0.321 29.441 29.762 0.000 0.000 1.916 159 H HN 0.416 nan 8.280 nan 0.000 0.503 160 S N 0.000 115.736 115.700 0.060 0.000 2.498 160 S HA 0.000 4.473 4.470 0.005 0.000 0.327 160 S CA 0.000 58.217 58.200 0.028 0.000 1.107 160 S CB 0.000 63.211 63.200 0.018 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517