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 1nnl_1_B DATA FIRST_RESID 5 DATA SEQUENCE SELRKLFYSA DAVCFDVDST VIREEGIDEL AKICGVEDAV SEXXXXXXXX DATA SEQUENCE XXPFKAALTE RLALIQPSRE QVQRLIAEQP PHLTPGIREL VSRLQERNVQ DATA SEQUENCE VFLISGGFRS IVEHVASKLN IPATNVFANR LKFYFNGEYA GFDETQPTAE DATA SEQUENCE SGGKGKVIKL LKEKFHFKKI IMIGDGATDM EACPPADAFI GFGGNVIRQQ DATA SEQUENCE VKDNAKWYIT DFVELLG 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.603 174.600 0.004 0.000 1.055 5 S CA 0.000 58.211 58.200 0.018 0.000 1.107 5 S CB 0.000 63.206 63.200 0.011 0.000 0.593 6 E N 1.729 121.943 120.200 0.023 0.000 2.265 6 E HA 0.042 4.392 4.350 -0.001 0.000 0.196 6 E C 1.727 178.216 176.600 -0.185 0.000 0.996 6 E CA 0.970 57.357 56.400 -0.021 0.000 0.832 6 E CB -0.335 29.437 29.700 0.121 0.000 0.756 6 E HN 0.491 nan 8.360 nan 0.000 0.491 7 L N 1.675 122.831 121.223 -0.112 0.000 2.027 7 L HA -0.148 4.191 4.340 -0.001 0.000 0.206 7 L C 2.469 179.348 176.870 0.016 0.000 1.074 7 L CA 1.793 56.549 54.840 -0.141 0.000 0.745 7 L CB -0.343 41.728 42.059 0.020 0.000 0.898 7 L HN 0.052 nan 8.230 nan 0.000 0.433 8 R N -0.569 119.964 120.500 0.055 0.000 2.148 8 R HA -0.160 4.179 4.340 -0.001 0.000 0.223 8 R C 2.209 178.591 176.300 0.137 0.000 1.088 8 R CA 1.395 57.568 56.100 0.121 0.000 0.985 8 R CB -0.726 29.589 30.300 0.024 0.000 0.880 8 R HN 0.306 nan 8.270 nan 0.000 0.451 9 K N 0.991 121.405 120.400 0.023 0.000 2.147 9 K HA -0.124 4.196 4.320 -0.001 0.000 0.205 9 K C 1.890 178.489 176.600 -0.001 0.000 1.049 9 K CA 0.872 57.159 56.287 0.000 0.000 0.936 9 K CB -0.055 32.411 32.500 -0.057 0.000 0.722 9 K HN 0.200 nan 8.250 nan 0.000 0.446 10 L N 0.581 121.720 121.223 -0.141 0.000 2.191 10 L HA -0.058 4.282 4.340 -0.001 0.000 0.212 10 L C 1.303 177.990 176.870 -0.306 0.000 1.103 10 L CA 1.567 56.208 54.840 -0.333 0.000 0.769 10 L CB -0.273 41.380 42.059 -0.677 0.000 0.908 10 L HN 0.127 nan 8.230 nan 0.000 0.438 11 F N -2.416 117.475 119.950 -0.098 0.000 2.797 11 F HA 0.068 4.594 4.527 -0.001 0.000 0.302 11 F C 0.574 176.376 175.800 0.003 0.000 1.130 11 F CA -0.396 57.566 58.000 -0.064 0.000 1.387 11 F CB -0.602 38.360 39.000 -0.063 0.000 1.107 11 F HN -0.072 nan 8.300 nan 0.000 0.577 12 Y N 0.956 121.281 120.300 0.042 0.000 2.544 12 Y HA 0.155 4.704 4.550 -0.001 0.000 0.330 12 Y C 1.384 177.284 175.900 -0.001 0.000 1.136 12 Y CA -0.203 57.910 58.100 0.021 0.000 1.417 12 Y CB 0.342 38.804 38.460 0.004 0.000 1.229 12 Y HN 0.147 nan 8.280 nan 0.000 0.532 13 S N 1.436 116.827 115.700 -0.515 0.000 3.270 13 S HA -0.272 4.197 4.470 -0.001 0.000 0.293 13 S C 0.230 174.730 174.600 -0.167 0.000 1.278 13 S CA 0.642 58.605 58.200 -0.394 0.000 1.038 13 S CB -1.858 61.095 63.200 -0.412 0.000 1.218 13 S HN 1.088 nan 8.310 nan 0.000 0.659 14 A N 1.392 124.144 122.820 -0.113 0.000 2.477 14 A HA 0.428 4.747 4.320 -0.001 0.000 0.246 14 A C 0.989 178.519 177.584 -0.091 0.000 1.078 14 A CA 0.412 52.387 52.037 -0.103 0.000 0.770 14 A CB 0.218 19.150 19.000 -0.114 0.000 1.011 14 A HN 0.470 nan 8.150 nan 0.000 0.494 15 D N 0.289 120.627 120.400 -0.103 0.000 2.417 15 D HA 0.433 5.073 4.640 -0.001 0.000 0.207 15 D C 0.173 176.284 176.300 -0.315 0.000 1.075 15 D CA 0.751 54.694 54.000 -0.096 0.000 0.851 15 D CB 0.261 41.109 40.800 0.080 0.000 0.976 15 D HN 0.714 nan 8.370 nan 0.000 0.505 16 A N -0.042 122.531 122.820 -0.412 0.000 2.547 16 A HA 0.621 4.941 4.320 -0.001 0.000 0.297 16 A C -1.665 175.749 177.584 -0.284 0.000 1.056 16 A CA -0.696 51.025 52.037 -0.526 0.000 0.688 16 A CB 1.938 20.200 19.000 -1.230 0.000 1.282 16 A HN 0.001 nan 8.150 nan 0.000 0.400 17 V N 0.990 120.807 119.914 -0.163 0.000 2.525 17 V HA 0.412 4.532 4.120 -0.001 0.000 0.299 17 V C -0.554 175.465 176.094 -0.124 0.000 1.034 17 V CA -0.564 61.613 62.300 -0.204 0.000 0.863 17 V CB 1.389 33.087 31.823 -0.210 0.000 0.999 17 V HN 1.033 nan 8.190 nan 0.000 0.423 18 C N 5.472 124.664 119.300 -0.179 0.000 2.303 18 C HA 0.691 5.150 4.460 -0.001 0.000 0.326 18 C C -0.226 174.669 174.990 -0.157 0.000 1.285 18 C CA -0.809 58.197 59.018 -0.020 0.000 1.675 18 C CB -0.013 27.722 27.740 -0.008 0.000 2.289 18 C HN 0.691 nan 8.230 nan 0.000 0.512 19 F N 1.802 121.798 119.950 0.077 0.000 2.443 19 F HA 0.360 4.886 4.527 -0.001 0.000 0.335 19 F C 0.511 176.357 175.800 0.076 0.000 1.104 19 F CA -0.414 57.618 58.000 0.053 0.000 1.013 19 F CB 0.921 39.913 39.000 -0.014 0.000 1.136 19 F HN 0.574 nan 8.300 nan 0.000 0.470 20 D N 1.655 122.224 120.400 0.283 0.000 2.362 20 D HA 0.227 4.867 4.640 -0.001 0.000 0.242 20 D C 0.400 176.822 176.300 0.203 0.000 1.132 20 D CA -0.111 54.012 54.000 0.205 0.000 0.907 20 D CB 1.418 42.339 40.800 0.202 0.000 1.195 20 D HN 0.244 nan 8.370 nan 0.000 0.429 21 V N 1.522 121.521 119.914 0.142 0.000 2.391 21 V HA 0.018 4.137 4.120 -0.001 0.000 0.237 21 V C 0.295 176.455 176.094 0.110 0.000 1.046 21 V CA 0.629 62.994 62.300 0.109 0.000 1.053 21 V CB -0.526 31.344 31.823 0.078 0.000 0.704 21 V HN 0.618 nan 8.190 nan 0.000 0.475 22 D N 1.275 121.733 120.400 0.096 0.000 2.451 22 D HA 0.178 4.817 4.640 -0.001 0.000 0.254 22 D C 0.902 177.283 176.300 0.134 0.000 1.204 22 D CA 0.936 54.995 54.000 0.099 0.000 0.896 22 D CB 0.839 41.684 40.800 0.075 0.000 1.136 22 D HN 0.359 nan 8.370 nan 0.000 0.499 23 S N 0.465 116.252 115.700 0.145 0.000 2.857 23 S HA -0.191 4.278 4.470 -0.001 0.000 0.268 23 S C 1.316 176.084 174.600 0.280 0.000 1.297 23 S CA 1.616 59.924 58.200 0.180 0.000 1.280 23 S CB -0.912 62.380 63.200 0.153 0.000 1.562 23 S HN 0.609 nan 8.310 nan 0.000 0.661 24 T N 0.295 115.005 114.554 0.260 0.000 3.397 24 T HA 0.201 4.550 4.350 -0.001 0.000 0.233 24 T C 1.667 176.470 174.700 0.171 0.000 0.969 24 T CA 0.699 62.973 62.100 0.290 0.000 1.316 24 T CB -0.203 68.843 68.868 0.296 0.000 1.175 24 T HN 0.104 nan 8.240 nan 0.000 0.381 25 V N 2.766 122.737 119.914 0.096 0.000 2.515 25 V HA 0.135 4.254 4.120 -0.001 0.000 0.250 25 V C 1.139 177.246 176.094 0.022 0.000 1.058 25 V CA 1.133 63.406 62.300 -0.046 0.000 1.064 25 V CB -0.650 31.100 31.823 -0.121 0.000 0.675 25 V HN 0.503 nan 8.190 nan 0.000 0.461 26 I N -3.480 117.139 120.570 0.082 0.000 2.797 26 I HA 0.489 4.659 4.170 -0.001 0.000 0.307 26 I C 1.174 177.377 176.117 0.144 0.000 1.033 26 I CA -0.889 60.474 61.300 0.105 0.000 1.071 26 I CB 1.744 39.801 38.000 0.094 0.000 1.255 26 I HN -0.230 nan 8.210 nan 0.000 0.445 27 R N 1.030 121.621 120.500 0.151 0.000 2.115 27 R HA 0.046 4.385 4.340 -0.001 0.000 0.226 27 R C 0.032 176.402 176.300 0.116 0.000 1.100 27 R CA 0.960 57.142 56.100 0.137 0.000 0.980 27 R CB -0.144 30.220 30.300 0.107 0.000 0.875 27 R HN 0.707 nan 8.270 nan 0.000 0.445 28 E N 0.302 120.573 120.200 0.120 0.000 2.601 28 E HA 0.200 4.549 4.350 -0.001 0.000 0.250 28 E C -0.715 175.941 176.600 0.093 0.000 1.099 28 E CA -0.477 55.983 56.400 0.100 0.000 0.968 28 E CB 0.679 30.442 29.700 0.106 0.000 1.290 28 E HN -0.011 nan 8.360 nan 0.000 0.505 29 E N -0.104 120.144 120.200 0.079 0.000 2.165 29 E HA 0.260 4.609 4.350 -0.001 0.000 0.266 29 E C 0.654 177.295 176.600 0.067 0.000 0.889 29 E CA -0.433 56.008 56.400 0.069 0.000 0.756 29 E CB 1.648 31.384 29.700 0.060 0.000 1.131 29 E HN 0.686 nan 8.360 nan 0.000 0.411 30 G N 3.579 112.417 108.800 0.062 0.000 2.513 30 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.219 30 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.219 30 G C 1.350 176.325 174.900 0.125 0.000 1.160 30 G CA 0.662 45.814 45.100 0.086 0.000 0.767 30 G HN 0.637 nan 8.290 nan 0.000 0.571 31 I N 0.294 120.935 120.570 0.119 0.000 2.454 31 I HA -0.108 4.061 4.170 -0.001 0.000 0.254 31 I C 1.839 178.014 176.117 0.097 0.000 1.156 31 I CA 1.386 62.791 61.300 0.175 0.000 1.433 31 I CB -0.046 38.041 38.000 0.145 0.000 1.082 31 I HN 0.063 nan 8.210 nan 0.000 0.432 32 D N 0.668 121.109 120.400 0.068 0.000 2.149 32 D HA -0.148 4.491 4.640 -0.001 0.000 0.201 32 D C 2.022 178.351 176.300 0.049 0.000 0.972 32 D CA 0.931 54.961 54.000 0.049 0.000 0.835 32 D CB -0.141 40.686 40.800 0.045 0.000 0.966 32 D HN 0.392 nan 8.370 nan 0.000 0.476 33 E N 0.605 120.841 120.200 0.060 0.000 2.150 33 E HA -0.107 4.242 4.350 -0.001 0.000 0.193 33 E C 2.198 178.824 176.600 0.043 0.000 0.985 33 E CA 0.123 56.555 56.400 0.053 0.000 0.814 33 E CB -0.231 29.506 29.700 0.061 0.000 0.752 33 E HN 0.216 nan 8.360 nan 0.000 0.466 34 L N 0.952 122.209 121.223 0.057 0.000 2.056 34 L HA -0.020 4.319 4.340 -0.001 0.000 0.207 34 L C 2.182 179.060 176.870 0.013 0.000 1.078 34 L CA 1.825 56.688 54.840 0.039 0.000 0.749 34 L CB -0.731 41.367 42.059 0.064 0.000 0.901 34 L HN 0.029 nan 8.230 nan 0.000 0.433 35 A N -0.580 122.250 122.820 0.016 0.000 1.933 35 A HA -0.233 4.086 4.320 -0.001 0.000 0.218 35 A C 2.304 179.890 177.584 0.003 0.000 1.175 35 A CA 1.944 53.981 52.037 -0.000 0.000 0.628 35 A CB -0.472 18.530 19.000 0.004 0.000 0.814 35 A HN 0.507 nan 8.150 nan 0.000 0.444 36 K N -0.667 119.741 120.400 0.012 0.000 2.002 36 K HA -0.043 4.276 4.320 -0.001 0.000 0.209 36 K C 1.894 178.498 176.600 0.007 0.000 1.048 36 K CA 1.527 57.822 56.287 0.012 0.000 0.930 36 K CB -0.368 32.144 32.500 0.020 0.000 0.714 36 K HN 0.534 nan 8.250 nan 0.000 0.438 37 I N 0.807 121.381 120.570 0.007 0.000 2.567 37 I HA -0.266 3.903 4.170 -0.001 0.000 0.257 37 I C 1.248 177.363 176.117 -0.004 0.000 1.184 37 I CA 0.964 62.264 61.300 0.001 0.000 1.451 37 I CB 0.096 38.095 38.000 -0.002 0.000 1.089 37 I HN 0.243 nan 8.210 nan 0.000 0.441 38 C N 1.429 120.725 119.300 -0.006 0.000 2.697 38 C HA 0.336 4.795 4.460 -0.001 0.000 0.267 38 C C 1.615 176.601 174.990 -0.007 0.000 1.278 38 C CA 0.428 59.440 59.018 -0.010 0.000 1.708 38 C CB -1.351 26.375 27.740 -0.023 0.000 1.860 38 C HN 0.775 nan 8.230 nan 0.000 0.589 39 G N 1.289 110.087 108.800 -0.003 0.000 2.246 39 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.273 39 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.273 39 G C 0.307 175.205 174.900 -0.002 0.000 1.055 39 G CA 0.746 45.846 45.100 -0.001 0.000 0.851 39 G HN 1.223 nan 8.290 nan 0.000 0.500 40 V N -5.808 114.103 119.914 -0.004 0.000 3.017 40 V HA 0.805 4.924 4.120 -0.001 0.000 0.354 40 V C 1.414 177.506 176.094 -0.004 0.000 1.389 40 V CA 1.254 63.550 62.300 -0.006 0.000 1.163 40 V CB -0.323 31.491 31.823 -0.015 0.000 1.178 40 V HN 0.850 nan 8.190 nan 0.000 0.547 41 E N 1.084 121.285 120.200 0.001 0.000 2.085 41 E HA -0.235 4.114 4.350 -0.001 0.000 0.194 41 E C 1.633 178.236 176.600 0.004 0.000 0.994 41 E CA 2.682 59.085 56.400 0.005 0.000 0.801 41 E CB -1.228 28.477 29.700 0.008 0.000 0.743 41 E HN 0.960 nan 8.360 nan 0.000 0.453 42 D N 0.227 120.629 120.400 0.003 0.000 2.078 42 D HA 0.130 4.769 4.640 -0.001 0.000 0.193 42 D C 2.518 178.819 176.300 0.002 0.000 0.990 42 D CA 2.994 56.996 54.000 0.003 0.000 0.827 42 D CB -0.900 39.902 40.800 0.003 0.000 0.975 42 D HN 0.821 nan 8.370 nan 0.000 0.451 43 A N -0.216 122.604 122.820 0.000 0.000 1.917 43 A HA 0.131 4.450 4.320 -0.001 0.000 0.219 43 A C 1.765 179.347 177.584 -0.003 0.000 1.182 43 A CA 1.540 53.577 52.037 -0.001 0.000 0.633 43 A CB -0.701 18.297 19.000 -0.003 0.000 0.819 43 A HN 0.644 nan 8.150 nan 0.000 0.448 44 V N 1.488 121.400 119.914 -0.004 0.000 2.359 44 V HA 0.249 4.368 4.120 -0.001 0.000 0.248 44 V C 1.021 177.114 176.094 -0.001 0.000 1.091 44 V CA 0.912 63.208 62.300 -0.006 0.000 1.103 44 V CB -0.310 31.509 31.823 -0.007 0.000 1.176 44 V HN 0.739 nan 8.190 nan 0.000 0.488 45 S N 1.508 117.208 115.700 -0.001 0.000 3.050 45 S HA 0.198 4.668 4.470 -0.001 0.000 0.261 45 S C 0.870 175.471 174.600 0.002 0.000 1.057 45 S CA 0.467 58.669 58.200 0.003 0.000 1.012 45 S CB -0.129 63.074 63.200 0.004 0.000 0.919 45 S HN 0.799 nan 8.310 nan 0.000 0.429 58 F N 2.812 122.780 119.950 0.031 0.000 2.102 58 F HA -0.092 4.434 4.527 -0.001 0.000 0.298 58 F C 2.199 178.025 175.800 0.045 0.000 1.105 58 F CA 1.801 59.816 58.000 0.026 0.000 1.239 58 F CB 0.330 39.340 39.000 0.017 0.000 0.991 58 F HN 0.281 nan 8.300 nan 0.000 0.474 59 K N 0.267 120.776 120.400 0.183 0.000 2.032 59 K HA -0.208 4.111 4.320 -0.001 0.000 0.209 59 K C 2.234 178.883 176.600 0.082 0.000 1.048 59 K CA 1.442 57.827 56.287 0.164 0.000 0.927 59 K CB -0.533 32.120 32.500 0.255 0.000 0.712 59 K HN 0.333 nan 8.250 nan 0.000 0.441 60 A N 0.837 123.695 122.820 0.063 0.000 1.933 60 A HA -0.118 4.202 4.320 -0.001 0.000 0.218 60 A C 2.293 179.873 177.584 -0.007 0.000 1.175 60 A CA 1.937 54.003 52.037 0.048 0.000 0.628 60 A CB -0.769 18.257 19.000 0.043 0.000 0.814 60 A HN 0.507 nan 8.150 nan 0.000 0.444 61 A N -0.682 122.089 122.820 -0.082 0.000 1.898 61 A HA 0.016 4.336 4.320 -0.001 0.000 0.216 61 A C 2.112 179.581 177.584 -0.192 0.000 1.181 61 A CA 1.640 53.599 52.037 -0.130 0.000 0.620 61 A CB -0.564 18.338 19.000 -0.163 0.000 0.819 61 A HN 0.628 nan 8.150 nan 0.000 0.442 62 L N -0.177 120.843 121.223 -0.339 0.000 2.046 62 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 62 L C 2.450 179.242 176.870 -0.131 0.000 1.077 62 L CA 2.714 57.334 54.840 -0.367 0.000 0.747 62 L CB -0.999 40.673 42.059 -0.645 0.000 0.896 62 L HN 0.368 nan 8.230 nan 0.000 0.432 63 T N -0.761 113.826 114.554 0.055 0.000 2.746 63 T HA -0.238 4.112 4.350 -0.001 0.000 0.267 63 T C 1.732 176.504 174.700 0.120 0.000 1.039 63 T CA 1.683 63.932 62.100 0.248 0.000 1.142 63 T CB -0.181 68.844 68.868 0.263 0.000 0.866 63 T HN 0.499 nan 8.240 nan 0.000 0.444 64 E N 0.688 120.915 120.200 0.046 0.000 2.051 64 E HA -0.179 4.170 4.350 -0.001 0.000 0.192 64 E C 2.509 179.107 176.600 -0.005 0.000 0.991 64 E CA 0.805 57.219 56.400 0.023 0.000 0.799 64 E CB 0.097 29.800 29.700 0.004 0.000 0.748 64 E HN 0.151 nan 8.360 nan 0.000 0.449 65 R N 0.347 120.826 120.500 -0.036 0.000 2.073 65 R HA -0.110 4.230 4.340 -0.001 0.000 0.234 65 R C 2.544 178.797 176.300 -0.078 0.000 1.134 65 R CA 0.920 56.990 56.100 -0.051 0.000 0.952 65 R CB -0.873 29.390 30.300 -0.062 0.000 0.850 65 R HN 0.348 nan 8.270 nan 0.000 0.433 66 L N 0.334 121.500 121.223 -0.095 0.000 2.201 66 L HA -0.075 4.265 4.340 -0.001 0.000 0.212 66 L C 2.520 179.232 176.870 -0.263 0.000 1.105 66 L CA 0.960 55.653 54.840 -0.245 0.000 0.775 66 L CB -0.538 41.406 42.059 -0.192 0.000 0.913 66 L HN 0.150 nan 8.230 nan 0.000 0.440 67 A N 0.039 122.835 122.820 -0.041 0.000 1.972 67 A HA -0.134 4.185 4.320 -0.001 0.000 0.219 67 A C 2.211 179.787 177.584 -0.014 0.000 1.169 67 A CA 1.314 53.373 52.037 0.037 0.000 0.635 67 A CB -0.403 18.642 19.000 0.076 0.000 0.810 67 A HN 0.376 nan 8.150 nan 0.000 0.446 68 L N -0.920 120.277 121.223 -0.043 0.000 2.127 68 L HA -0.014 4.325 4.340 -0.001 0.000 0.203 68 L C 2.393 179.224 176.870 -0.065 0.000 1.080 68 L CA 0.785 55.604 54.840 -0.036 0.000 0.768 68 L CB -0.374 41.668 42.059 -0.027 0.000 0.924 68 L HN 0.335 nan 8.230 nan 0.000 0.444 69 I N -0.784 119.714 120.570 -0.120 0.000 2.233 69 I HA -0.231 3.939 4.170 -0.001 0.000 0.243 69 I C 0.663 176.676 176.117 -0.174 0.000 1.093 69 I CA 0.508 61.725 61.300 -0.140 0.000 1.380 69 I CB -0.260 37.639 38.000 -0.170 0.000 1.067 69 I HN 0.317 nan 8.210 nan 0.000 0.413 70 Q N 0.993 120.595 119.800 -0.330 0.000 2.431 70 Q HA -0.163 4.176 4.340 -0.001 0.000 0.344 70 Q C -2.097 173.834 176.000 -0.116 0.000 1.384 70 Q CA -0.356 55.277 55.803 -0.284 0.000 0.984 70 Q CB -1.483 27.262 28.738 0.011 0.000 1.204 70 Q HN 0.406 nan 8.270 nan 0.000 0.392 71 P HA 0.004 nan 4.420 nan 0.000 0.271 71 P C 0.007 177.438 177.300 0.218 0.000 1.220 71 P CA 0.321 63.419 63.100 -0.003 0.000 0.768 71 P CB 1.176 32.836 31.700 -0.066 0.000 0.848 72 S N 2.980 118.769 115.700 0.147 0.000 2.652 72 S HA 0.268 4.737 4.470 -0.001 0.000 0.270 72 S C 1.413 175.972 174.600 -0.068 0.000 1.243 72 S CA -0.729 57.553 58.200 0.138 0.000 0.999 72 S CB 1.488 64.719 63.200 0.051 0.000 0.973 72 S HN 0.489 nan 8.310 nan 0.000 0.544 73 R N 0.737 120.972 120.500 -0.442 0.000 2.105 73 R HA -0.133 4.206 4.340 -0.001 0.000 0.239 73 R C 1.901 177.965 176.300 -0.394 0.000 1.135 73 R CA 1.919 57.480 56.100 -0.899 0.000 0.967 73 R CB -0.401 29.287 30.300 -1.021 0.000 0.861 73 R HN 0.888 nan 8.270 nan 0.000 0.442 74 E N 0.006 120.066 120.200 -0.233 0.000 2.110 74 E HA -0.227 4.122 4.350 -0.001 0.000 0.193 74 E C 2.149 178.687 176.600 -0.104 0.000 0.988 74 E CA 1.320 57.633 56.400 -0.144 0.000 0.804 74 E CB 0.016 29.658 29.700 -0.096 0.000 0.745 74 E HN 0.512 nan 8.360 nan 0.000 0.458 75 Q N 0.177 119.928 119.800 -0.081 0.000 2.119 75 Q HA -0.109 4.230 4.340 -0.001 0.000 0.201 75 Q C 2.356 178.326 176.000 -0.049 0.000 0.972 75 Q CA 1.074 56.849 55.803 -0.048 0.000 0.847 75 Q CB 0.108 28.833 28.738 -0.021 0.000 0.903 75 Q HN 0.146 nan 8.270 nan 0.000 0.433 76 V N 0.990 120.867 119.914 -0.062 0.000 2.358 76 V HA -0.289 3.830 4.120 -0.001 0.000 0.246 76 V C 2.303 178.360 176.094 -0.062 0.000 1.047 76 V CA 2.034 64.311 62.300 -0.037 0.000 1.035 76 V CB -0.585 31.236 31.823 -0.004 0.000 0.658 76 V HN 0.407 nan 8.190 nan 0.000 0.452 77 Q N 0.098 119.838 119.800 -0.100 0.000 2.124 77 Q HA -0.267 4.072 4.340 -0.001 0.000 0.202 77 Q C 2.419 178.374 176.000 -0.075 0.000 0.977 77 Q CA 1.990 57.738 55.803 -0.091 0.000 0.850 77 Q CB -0.083 28.588 28.738 -0.111 0.000 0.901 77 Q HN 0.567 nan 8.270 nan 0.000 0.429 78 R N -0.261 120.198 120.500 -0.068 0.000 2.090 78 R HA -0.123 4.217 4.340 -0.001 0.000 0.228 78 R C 2.270 178.535 176.300 -0.059 0.000 1.110 78 R CA 0.933 57.000 56.100 -0.056 0.000 0.973 78 R CB -0.204 30.069 30.300 -0.045 0.000 0.869 78 R HN 0.322 nan 8.270 nan 0.000 0.440 79 L N 0.925 122.113 121.223 -0.058 0.000 2.017 79 L HA -0.102 4.237 4.340 -0.001 0.000 0.208 79 L C 1.884 178.686 176.870 -0.114 0.000 1.073 79 L CA 1.714 56.518 54.840 -0.060 0.000 0.745 79 L CB -0.294 41.743 42.059 -0.035 0.000 0.894 79 L HN 0.239 nan 8.230 nan 0.000 0.432 80 I N -0.587 119.896 120.570 -0.144 0.000 2.286 80 I HA -0.269 3.900 4.170 -0.001 0.000 0.248 80 I C 2.423 178.393 176.117 -0.245 0.000 1.115 80 I CA 1.228 62.363 61.300 -0.274 0.000 1.392 80 I CB -0.552 37.325 38.000 -0.205 0.000 1.065 80 I HN 0.363 nan 8.210 nan 0.000 0.418 81 A N -0.077 122.669 122.820 -0.123 0.000 1.984 81 A HA -0.046 4.274 4.320 -0.001 0.000 0.214 81 A C 2.103 179.652 177.584 -0.058 0.000 1.173 81 A CA 0.907 52.902 52.037 -0.071 0.000 0.673 81 A CB -0.136 18.838 19.000 -0.044 0.000 0.830 81 A HN 0.407 nan 8.150 nan 0.000 0.453 82 E N -1.293 118.870 120.200 -0.062 0.000 2.290 82 E HA 0.067 4.416 4.350 -0.001 0.000 0.199 82 E C 0.129 176.704 176.600 -0.043 0.000 0.912 82 E CA 0.236 56.611 56.400 -0.041 0.000 0.924 82 E CB 0.281 29.964 29.700 -0.028 0.000 0.901 82 E HN 0.303 nan 8.360 nan 0.000 0.487 83 Q N 1.199 120.965 119.800 -0.058 0.000 2.656 83 Q HA 0.234 4.573 4.340 -0.001 0.000 0.389 83 Q C -2.501 173.445 176.000 -0.090 0.000 0.883 83 Q CA -1.493 54.283 55.803 -0.045 0.000 1.056 83 Q CB 1.369 30.103 28.738 -0.007 0.000 1.391 83 Q HN 0.226 nan 8.270 nan 0.000 0.399 84 P HA 0.159 nan 4.420 nan 0.000 0.271 84 P C -2.310 174.873 177.300 -0.195 0.000 1.218 84 P CA -0.953 62.021 63.100 -0.209 0.000 0.780 84 P CB 0.432 31.991 31.700 -0.236 0.000 0.901 85 P HA 0.054 nan 4.420 nan 0.000 0.269 85 P C -0.628 176.615 177.300 -0.096 0.000 1.217 85 P CA 0.339 63.435 63.100 -0.007 0.000 0.783 85 P CB 0.246 31.981 31.700 0.058 0.000 0.898 86 H N -0.146 118.953 119.070 0.048 0.000 2.473 86 H HA 0.364 4.919 4.556 -0.001 0.000 0.327 86 H C 0.202 175.556 175.328 0.044 0.000 1.105 86 H CA -0.654 55.421 56.048 0.045 0.000 1.280 86 H CB 0.328 30.114 29.762 0.040 0.000 1.450 86 H HN 0.218 nan 8.280 nan 0.000 0.492 87 L N 2.542 123.837 121.223 0.119 0.000 2.416 87 L HA 0.106 4.445 4.340 -0.001 0.000 0.272 87 L C 0.438 177.366 176.870 0.097 0.000 1.161 87 L CA -0.154 54.725 54.840 0.065 0.000 0.845 87 L CB 0.459 42.520 42.059 0.003 0.000 1.119 87 L HN 0.674 nan 8.230 nan 0.000 0.464 88 T N 4.298 118.915 114.554 0.105 0.000 2.888 88 T HA 0.128 4.477 4.350 -0.001 0.000 0.301 88 T C -2.203 172.593 174.700 0.161 0.000 1.001 88 T CA -0.778 61.424 62.100 0.170 0.000 1.147 88 T CB 0.553 69.576 68.868 0.259 0.000 0.931 88 T HN 0.358 nan 8.240 nan 0.000 0.541 89 P HA 0.140 nan 4.420 nan 0.000 0.261 89 P C 1.051 178.453 177.300 0.170 0.000 1.173 89 P CA 1.027 64.202 63.100 0.126 0.000 0.760 89 P CB 0.169 31.934 31.700 0.108 0.000 0.783 90 G N 3.062 111.911 108.800 0.082 0.000 2.241 90 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.244 90 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.244 90 G C 0.888 175.729 174.900 -0.099 0.000 0.998 90 G CA 0.246 45.378 45.100 0.054 0.000 0.621 90 G HN 0.534 nan 8.290 nan 0.000 0.519 91 I N 1.285 121.746 120.570 -0.181 0.000 2.315 91 I HA 0.086 4.255 4.170 -0.001 0.000 0.248 91 I C 2.627 178.509 176.117 -0.392 0.000 1.117 91 I CA 2.098 63.092 61.300 -0.511 0.000 1.404 91 I CB -0.346 37.337 38.000 -0.528 0.000 1.071 91 I HN 0.359 nan 8.210 nan 0.000 0.419 92 R N -0.013 120.346 120.500 -0.235 0.000 2.083 92 R HA -0.233 4.107 4.340 -0.001 0.000 0.237 92 R C 2.239 178.429 176.300 -0.183 0.000 1.137 92 R CA 1.782 57.766 56.100 -0.194 0.000 0.951 92 R CB -0.501 29.723 30.300 -0.126 0.000 0.851 92 R HN 0.331 nan 8.270 nan 0.000 0.434 93 E N 1.026 121.134 120.200 -0.154 0.000 2.106 93 E HA -0.163 4.186 4.350 -0.001 0.000 0.192 93 E C 1.756 178.257 176.600 -0.165 0.000 0.984 93 E CA 0.838 57.159 56.400 -0.132 0.000 0.806 93 E CB -0.193 29.451 29.700 -0.093 0.000 0.750 93 E HN 0.131 nan 8.360 nan 0.000 0.458 94 L N -0.292 120.796 121.223 -0.225 0.000 2.017 94 L HA -0.100 4.239 4.340 -0.001 0.000 0.208 94 L C 2.274 179.014 176.870 -0.216 0.000 1.073 94 L CA 1.526 56.216 54.840 -0.250 0.000 0.745 94 L CB -0.761 41.076 42.059 -0.369 0.000 0.894 94 L HN 0.105 nan 8.230 nan 0.000 0.432 95 V N -0.990 118.758 119.914 -0.278 0.000 2.343 95 V HA -0.284 3.835 4.120 -0.001 0.000 0.247 95 V C 2.792 178.797 176.094 -0.148 0.000 1.051 95 V CA 1.845 64.017 62.300 -0.213 0.000 1.036 95 V CB -0.779 30.867 31.823 -0.296 0.000 0.654 95 V HN 0.653 nan 8.190 nan 0.000 0.451 96 S N -0.409 115.201 115.700 -0.151 0.000 2.368 96 S HA -0.224 4.245 4.470 -0.001 0.000 0.225 96 S C 2.183 176.723 174.600 -0.100 0.000 1.030 96 S CA 1.614 59.744 58.200 -0.116 0.000 0.999 96 S CB -0.244 62.892 63.200 -0.107 0.000 0.844 96 S HN 0.565 nan 8.310 nan 0.000 0.459 97 R N 0.217 120.650 120.500 -0.110 0.000 2.096 97 R HA 0.022 4.361 4.340 -0.001 0.000 0.235 97 R C 2.380 178.627 176.300 -0.089 0.000 1.127 97 R CA 1.461 57.501 56.100 -0.102 0.000 0.968 97 R CB -0.530 29.693 30.300 -0.128 0.000 0.861 97 R HN 0.427 nan 8.270 nan 0.000 0.440 98 L N 0.662 121.833 121.223 -0.086 0.000 2.056 98 L HA -0.204 4.135 4.340 -0.001 0.000 0.207 98 L C 2.500 179.337 176.870 -0.055 0.000 1.078 98 L CA 1.456 56.266 54.840 -0.050 0.000 0.749 98 L CB -0.412 41.645 42.059 -0.003 0.000 0.901 98 L HN 0.225 nan 8.230 nan 0.000 0.433 99 Q N -0.345 119.412 119.800 -0.071 0.000 2.170 99 Q HA -0.264 4.075 4.340 -0.001 0.000 0.203 99 Q C 2.083 178.047 176.000 -0.061 0.000 0.976 99 Q CA 1.549 57.307 55.803 -0.075 0.000 0.858 99 Q CB -0.134 28.551 28.738 -0.088 0.000 0.907 99 Q HN 0.488 nan 8.270 nan 0.000 0.433 100 E N 1.246 121.411 120.200 -0.058 0.000 2.110 100 E HA -0.183 4.167 4.350 -0.001 0.000 0.193 100 E C 1.361 177.939 176.600 -0.038 0.000 0.988 100 E CA 0.761 57.132 56.400 -0.047 0.000 0.804 100 E CB 0.160 29.831 29.700 -0.049 0.000 0.745 100 E HN 0.221 nan 8.360 nan 0.000 0.458 101 R N 0.285 120.762 120.500 -0.038 0.000 2.320 101 R HA 0.089 4.429 4.340 -0.001 0.000 0.211 101 R C -0.030 176.253 176.300 -0.028 0.000 0.931 101 R CA 0.279 56.362 56.100 -0.028 0.000 1.071 101 R CB 0.023 30.309 30.300 -0.023 0.000 1.025 101 R HN 0.164 nan 8.270 nan 0.000 0.495 102 N N -0.025 118.655 118.700 -0.034 0.000 2.754 102 N HA -0.142 4.597 4.740 -0.001 0.000 0.248 102 N C -0.925 174.564 175.510 -0.036 0.000 1.093 102 N CA 0.755 53.786 53.050 -0.031 0.000 0.699 102 N CB -1.382 37.096 38.487 -0.015 0.000 1.016 102 N HN -0.012 nan 8.380 nan 0.000 0.552 103 V N 1.224 121.106 119.914 -0.052 0.000 2.465 103 V HA 0.124 4.243 4.120 -0.001 0.000 0.279 103 V C 0.849 176.869 176.094 -0.124 0.000 1.045 103 V CA -0.526 61.730 62.300 -0.074 0.000 0.938 103 V CB 1.812 33.606 31.823 -0.048 0.000 0.986 103 V HN 0.070 nan 8.190 nan 0.000 0.467 104 Q N 3.251 122.943 119.800 -0.181 0.000 2.296 104 Q HA 0.332 4.671 4.340 -0.001 0.000 0.262 104 Q C -0.609 175.159 176.000 -0.385 0.000 0.981 104 Q CA -0.079 55.537 55.803 -0.311 0.000 0.905 104 Q CB 1.679 30.253 28.738 -0.273 0.000 1.186 104 Q HN 0.541 nan 8.270 nan 0.000 0.399 105 V N 4.701 124.341 119.914 -0.456 0.000 2.459 105 V HA 0.497 4.617 4.120 -0.001 0.000 0.295 105 V C -0.470 175.347 176.094 -0.461 0.000 1.029 105 V CA -0.484 61.657 62.300 -0.265 0.000 0.874 105 V CB 0.728 32.506 31.823 -0.076 0.000 0.985 105 V HN 0.533 nan 8.190 nan 0.000 0.438 106 F N 3.993 123.987 119.950 0.073 0.000 2.579 106 F HA 0.704 5.230 4.527 -0.001 0.000 0.324 106 F C -0.170 175.741 175.800 0.186 0.000 1.058 106 F CA -0.865 57.214 58.000 0.130 0.000 0.944 106 F CB 1.843 40.936 39.000 0.156 0.000 1.245 106 F HN 0.148 nan 8.300 nan 0.000 0.477 107 L N 3.591 125.041 121.223 0.379 0.000 2.356 107 L HA 0.617 4.956 4.340 -0.001 0.000 0.277 107 L C -0.993 176.058 176.870 0.302 0.000 0.996 107 L CA -0.533 54.473 54.840 0.277 0.000 0.822 107 L CB 1.908 44.059 42.059 0.153 0.000 1.256 107 L HN 0.493 nan 8.230 nan 0.000 0.413 108 I N 2.091 122.805 120.570 0.240 0.000 2.498 108 I HA 0.542 4.711 4.170 -0.001 0.000 0.290 108 I C -0.324 175.865 176.117 0.119 0.000 1.032 108 I CA -0.304 61.115 61.300 0.198 0.000 1.073 108 I CB 2.202 40.275 38.000 0.123 0.000 1.251 108 I HN 0.527 nan 8.210 nan 0.000 0.426 109 S N 2.592 118.342 115.700 0.085 0.000 2.550 109 S HA 0.544 5.013 4.470 -0.001 0.000 0.270 109 S C 0.389 174.971 174.600 -0.029 0.000 1.145 109 S CA -0.233 57.980 58.200 0.023 0.000 0.852 109 S CB 1.747 64.958 63.200 0.019 0.000 1.119 109 S HN 0.837 nan 8.310 nan 0.000 0.465 110 G N 1.582 110.351 108.800 -0.051 0.000 2.985 110 G HA2 0.389 4.349 3.960 -0.001 0.000 0.209 110 G HA3 0.389 4.349 3.960 -0.001 0.000 0.209 110 G C 0.724 175.499 174.900 -0.208 0.000 1.165 110 G CA 0.298 45.401 45.100 0.004 0.000 0.776 110 G HN 0.928 nan 8.290 nan 0.000 0.541 111 G N -0.065 108.548 108.800 -0.312 0.000 2.485 111 G HA2 0.445 4.405 3.960 -0.001 0.000 0.260 111 G HA3 0.445 4.405 3.960 -0.001 0.000 0.260 111 G C -0.809 173.577 174.900 -0.856 0.000 1.459 111 G CA -0.651 44.040 45.100 -0.681 0.000 1.060 111 G HN 0.046 nan 8.290 nan 0.000 0.546 112 F N -1.346 118.646 119.950 0.069 0.000 2.482 112 F HA 0.529 5.055 4.527 -0.001 0.000 0.331 112 F C 1.322 177.172 175.800 0.083 0.000 1.115 112 F CA -1.033 57.012 58.000 0.076 0.000 0.955 112 F CB 2.144 41.188 39.000 0.074 0.000 1.136 112 F HN 0.514 nan 8.300 nan 0.000 0.452 113 R N 1.090 121.738 120.500 0.246 0.000 2.119 113 R HA -0.218 4.121 4.340 -0.001 0.000 0.246 113 R C 2.017 178.414 176.300 0.161 0.000 1.146 113 R CA 2.414 58.612 56.100 0.163 0.000 0.962 113 R CB -0.215 30.167 30.300 0.138 0.000 0.863 113 R HN 0.850 nan 8.270 nan 0.000 0.442 114 S N 0.270 116.089 115.700 0.198 0.000 2.365 114 S HA -0.185 4.284 4.470 -0.001 0.000 0.225 114 S C 2.037 176.725 174.600 0.147 0.000 1.039 114 S CA 1.647 59.944 58.200 0.162 0.000 1.033 114 S CB -0.547 62.760 63.200 0.178 0.000 0.887 114 S HN 0.439 nan 8.310 nan 0.000 0.447 115 I N 1.158 121.832 120.570 0.174 0.000 2.277 115 I HA -0.052 4.118 4.170 -0.001 0.000 0.243 115 I C 2.430 178.633 176.117 0.143 0.000 1.094 115 I CA 0.726 62.108 61.300 0.137 0.000 1.393 115 I CB -0.442 37.651 38.000 0.156 0.000 1.078 115 I HN 0.195 nan 8.210 nan 0.000 0.417 116 V N 0.920 120.911 119.914 0.128 0.000 2.407 116 V HA -0.239 3.880 4.120 -0.001 0.000 0.248 116 V C 2.279 178.424 176.094 0.084 0.000 1.055 116 V CA 1.737 64.094 62.300 0.096 0.000 1.049 116 V CB -0.733 31.137 31.823 0.077 0.000 0.662 116 V HN 0.429 nan 8.190 nan 0.000 0.455 117 E N -0.777 119.476 120.200 0.087 0.000 2.204 117 E HA -0.235 4.115 4.350 -0.001 0.000 0.195 117 E C 2.160 178.792 176.600 0.054 0.000 0.990 117 E CA 1.039 57.471 56.400 0.053 0.000 0.821 117 E CB -0.235 29.496 29.700 0.052 0.000 0.750 117 E HN 0.713 nan 8.360 nan 0.000 0.477 118 H N 0.649 119.722 119.070 0.005 0.000 2.357 118 H HA -0.064 4.491 4.556 -0.001 0.000 0.301 118 H C 2.037 177.350 175.328 -0.024 0.000 1.082 118 H CA 1.227 57.269 56.048 -0.009 0.000 1.342 118 H CB 0.197 29.957 29.762 -0.002 0.000 1.389 118 H HN 0.000 nan 8.280 nan 0.000 0.511 119 V N 1.450 121.407 119.914 0.072 0.000 2.358 119 V HA -0.220 3.899 4.120 -0.001 0.000 0.246 119 V C 3.110 179.153 176.094 -0.084 0.000 1.047 119 V CA 1.474 63.772 62.300 -0.003 0.000 1.035 119 V CB -1.196 30.650 31.823 0.038 0.000 0.658 119 V HN 0.569 nan 8.190 nan 0.000 0.452 120 A N 0.956 123.740 122.820 -0.059 0.000 1.908 120 A HA -0.242 4.077 4.320 -0.001 0.000 0.218 120 A C 2.559 180.077 177.584 -0.111 0.000 1.181 120 A CA 2.472 54.462 52.037 -0.079 0.000 0.627 120 A CB -0.841 18.129 19.000 -0.050 0.000 0.818 120 A HN 0.699 nan 8.150 nan 0.000 0.445 121 S N 0.083 115.708 115.700 -0.126 0.000 2.382 121 S HA -0.192 4.277 4.470 -0.001 0.000 0.228 121 S C 1.764 176.268 174.600 -0.160 0.000 1.027 121 S CA 1.529 59.646 58.200 -0.140 0.000 0.991 121 S CB -0.428 62.679 63.200 -0.155 0.000 0.823 121 S HN 0.617 nan 8.310 nan 0.000 0.469 122 K N 0.777 121.056 120.400 -0.201 0.000 2.362 122 K HA 0.170 4.489 4.320 -0.001 0.000 0.200 122 K C 1.239 177.751 176.600 -0.147 0.000 1.046 122 K CA 0.831 57.011 56.287 -0.178 0.000 0.952 122 K CB -0.275 32.110 32.500 -0.191 0.000 0.753 122 K HN 0.433 nan 8.250 nan 0.000 0.466 123 L N 0.550 121.684 121.223 -0.149 0.000 2.728 123 L HA 0.135 4.474 4.340 -0.001 0.000 0.238 123 L C -0.321 176.465 176.870 -0.140 0.000 1.143 123 L CA -0.261 54.485 54.840 -0.158 0.000 0.937 123 L CB 0.009 41.953 42.059 -0.192 0.000 1.225 123 L HN 0.173 nan 8.230 nan 0.000 0.507 124 N N 0.864 119.490 118.700 -0.123 0.000 2.725 124 N HA -0.183 4.556 4.740 -0.001 0.000 0.249 124 N C -0.162 175.280 175.510 -0.113 0.000 1.103 124 N CA 0.880 53.865 53.050 -0.108 0.000 0.707 124 N CB -1.354 37.072 38.487 -0.100 0.000 1.043 124 N HN 0.357 nan 8.380 nan 0.000 0.553 125 I N 2.108 122.607 120.570 -0.118 0.000 2.315 125 I HA 0.210 4.380 4.170 -0.001 0.000 0.291 125 I C -1.622 174.431 176.117 -0.106 0.000 1.006 125 I CA -1.665 59.560 61.300 -0.126 0.000 1.265 125 I CB 1.214 39.142 38.000 -0.119 0.000 1.387 125 I HN -0.191 nan 8.210 nan 0.000 0.475 126 P HA -0.005 nan 4.420 nan 0.000 0.267 126 P C 0.418 177.673 177.300 -0.075 0.000 1.200 126 P CA -0.122 62.928 63.100 -0.083 0.000 0.772 126 P CB 1.090 32.743 31.700 -0.078 0.000 0.855 127 A N 3.016 125.801 122.820 -0.057 0.000 2.024 127 A HA -0.168 4.151 4.320 -0.001 0.000 0.220 127 A C 2.003 179.534 177.584 -0.088 0.000 1.164 127 A CA 2.254 54.257 52.037 -0.058 0.000 0.643 127 A CB -1.816 17.163 19.000 -0.036 0.000 0.806 127 A HN 0.690 nan 8.150 nan 0.000 0.451 128 T N -2.615 111.901 114.554 -0.063 0.000 3.007 128 T HA -0.064 4.285 4.350 -0.001 0.000 0.270 128 T C 0.978 175.639 174.700 -0.065 0.000 1.107 128 T CA 1.462 63.532 62.100 -0.049 0.000 1.118 128 T CB -0.422 68.472 68.868 0.043 0.000 0.889 128 T HN 0.366 nan 8.240 nan 0.000 0.506 129 N N 0.572 119.239 118.700 -0.056 0.000 2.235 129 N HA 0.279 5.018 4.740 -0.001 0.000 0.209 129 N C -0.858 174.718 175.510 0.110 0.000 1.122 129 N CA -0.093 53.010 53.050 0.089 0.000 0.845 129 N CB 0.780 39.119 38.487 -0.248 0.000 1.004 129 N HN 0.303 nan 8.380 nan 0.000 0.499 130 V N 1.271 121.081 119.914 -0.173 0.000 2.398 130 V HA 0.443 4.562 4.120 -0.001 0.000 0.286 130 V C -0.830 175.033 176.094 -0.385 0.000 1.026 130 V CA -0.618 61.616 62.300 -0.110 0.000 0.868 130 V CB 0.971 32.759 31.823 -0.058 0.000 0.982 130 V HN -0.026 nan 8.190 nan 0.000 0.443 131 F N 3.600 123.625 119.950 0.126 0.000 2.499 131 F HA 0.844 5.370 4.527 -0.001 0.000 0.333 131 F C 0.322 176.162 175.800 0.067 0.000 1.138 131 F CA -0.224 57.833 58.000 0.094 0.000 0.945 131 F CB 1.926 40.970 39.000 0.074 0.000 1.181 131 F HN 0.645 nan 8.300 nan 0.000 0.435 132 A N 2.994 125.924 122.820 0.184 0.000 2.557 132 A HA 0.583 4.902 4.320 -0.001 0.000 0.292 132 A C -1.314 176.354 177.584 0.139 0.000 1.139 132 A CA -1.106 51.004 52.037 0.122 0.000 0.665 132 A CB 1.095 20.144 19.000 0.081 0.000 1.285 132 A HN 0.697 nan 8.150 nan 0.000 0.433 133 N N -0.308 118.461 118.700 0.115 0.000 2.467 133 N HA 0.499 5.238 4.740 -0.001 0.000 0.262 133 N C -0.555 175.145 175.510 0.317 0.000 1.234 133 N CA -0.157 53.026 53.050 0.221 0.000 0.952 133 N CB 0.507 39.103 38.487 0.180 0.000 1.158 133 N HN 0.472 nan 8.380 nan 0.000 0.463 134 R N 1.369 122.064 120.500 0.325 0.000 2.439 134 R HA 0.368 4.708 4.340 -0.001 0.000 0.310 134 R C -0.856 175.562 176.300 0.195 0.000 0.955 134 R CA -0.677 55.573 56.100 0.250 0.000 0.853 134 R CB 1.253 31.651 30.300 0.164 0.000 1.171 134 R HN 0.336 nan 8.270 nan 0.000 0.449 135 L N 2.921 124.184 121.223 0.066 0.000 2.417 135 L HA 0.307 4.646 4.340 -0.001 0.000 0.268 135 L C 0.330 176.891 176.870 -0.514 0.000 1.158 135 L CA -0.015 54.679 54.840 -0.244 0.000 0.819 135 L CB 0.540 42.332 42.059 -0.445 0.000 1.112 135 L HN 0.378 nan 8.230 nan 0.000 0.458 136 K N 2.388 122.368 120.400 -0.699 0.000 2.207 136 K HA 0.665 4.984 4.320 -0.001 0.000 0.255 136 K C -1.433 174.531 176.600 -1.060 0.000 0.941 136 K CA -0.523 55.354 56.287 -0.683 0.000 0.825 136 K CB 1.891 34.111 32.500 -0.467 0.000 1.119 136 K HN 0.172 nan 8.250 nan 0.000 0.430 137 F N 0.723 120.532 119.950 -0.235 0.000 2.588 137 F HA 0.362 4.888 4.527 -0.001 0.000 0.310 137 F C -0.202 175.457 175.800 -0.234 0.000 1.082 137 F CA -1.002 56.859 58.000 -0.233 0.000 0.929 137 F CB 0.744 39.694 39.000 -0.084 0.000 1.254 137 F HN 0.353 nan 8.300 nan 0.000 0.455 138 Y N 0.588 120.999 120.300 0.185 0.000 2.289 138 Y HA 0.136 4.685 4.550 -0.001 0.000 0.332 138 Y C 1.451 177.458 175.900 0.178 0.000 1.324 138 Y CA -0.547 57.640 58.100 0.146 0.000 1.478 138 Y CB 0.113 38.640 38.460 0.112 0.000 1.378 138 Y HN 0.630 nan 8.280 nan 0.000 0.558 139 F N 2.155 122.253 119.950 0.246 0.000 2.154 139 F HA -0.286 4.240 4.527 -0.001 0.000 0.301 139 F C 1.888 177.752 175.800 0.107 0.000 1.087 139 F CA 2.126 60.208 58.000 0.135 0.000 1.274 139 F CB -0.236 38.819 39.000 0.093 0.000 1.009 139 F HN 0.641 nan 8.300 nan 0.000 0.485 140 N N -0.144 118.670 118.700 0.190 0.000 2.461 140 N HA 0.116 4.856 4.740 -0.001 0.000 0.188 140 N C 1.458 176.984 175.510 0.027 0.000 1.134 140 N CA 0.977 54.067 53.050 0.068 0.000 0.878 140 N CB -0.269 38.299 38.487 0.135 0.000 0.972 140 N HN 0.414 nan 8.380 nan 0.000 0.456 141 G N -0.608 108.226 108.800 0.057 0.000 2.175 141 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.244 141 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.244 141 G C -0.356 174.648 174.900 0.173 0.000 0.982 141 G CA 0.061 45.173 45.100 0.021 0.000 0.641 141 G HN 0.499 nan 8.290 nan 0.000 0.527 142 E N -0.271 120.086 120.200 0.263 0.000 2.398 142 E HA 0.316 4.665 4.350 -0.001 0.000 0.263 142 E C 0.235 177.051 176.600 0.359 0.000 1.046 142 E CA -0.755 55.839 56.400 0.323 0.000 0.908 142 E CB 0.644 30.554 29.700 0.350 0.000 0.963 142 E HN 0.326 nan 8.360 nan 0.000 0.431 143 Y N 1.367 121.788 120.300 0.202 0.000 2.810 143 Y HA 0.038 4.587 4.550 -0.001 0.000 0.332 143 Y C 0.341 176.161 175.900 -0.133 0.000 1.243 143 Y CA 0.292 58.414 58.100 0.037 0.000 1.537 143 Y CB 0.443 38.918 38.460 0.025 0.000 1.265 143 Y HN 0.483 nan 8.280 nan 0.000 0.572 144 A N 4.458 126.632 122.820 -1.077 0.000 2.603 144 A HA 0.634 4.953 4.320 -0.001 0.000 0.277 144 A C 0.863 177.820 177.584 -1.045 0.000 1.158 144 A CA 0.404 51.714 52.037 -1.212 0.000 0.962 144 A CB -0.607 17.416 19.000 -1.629 0.000 1.189 144 A HN 1.722 nan 8.150 nan 0.000 0.552 145 G N -0.420 107.459 108.800 -1.535 0.000 2.384 145 G HA2 0.320 4.279 3.960 -0.001 0.000 0.204 145 G HA3 0.320 4.279 3.960 -0.001 0.000 0.204 145 G C -0.492 174.267 174.900 -0.234 0.000 1.237 145 G CA -0.177 44.480 45.100 -0.737 0.000 1.060 145 G HN 1.688 nan 8.290 nan 0.000 0.514 146 F N -1.665 118.184 119.950 -0.169 0.000 2.686 146 F HA 0.721 5.247 4.527 -0.002 0.000 0.311 146 F C -0.824 174.962 175.800 -0.023 0.000 1.128 146 F CA -0.906 57.055 58.000 -0.064 0.000 0.946 146 F CB 1.543 40.598 39.000 0.091 0.000 1.336 146 F HN 0.518 nan 8.300 nan 0.000 0.457 147 D N 1.786 122.293 120.400 0.179 0.000 2.357 147 D HA 0.089 4.728 4.640 -0.001 0.000 0.265 147 D C 0.514 176.908 176.300 0.157 0.000 1.334 147 D CA 0.488 54.543 54.000 0.092 0.000 0.984 147 D CB 0.587 41.464 40.800 0.128 0.000 1.077 147 D HN 0.719 nan 8.370 nan 0.000 0.514 148 E N 1.112 121.279 120.200 -0.055 0.000 2.511 148 E HA -0.075 4.274 4.350 -0.001 0.000 0.196 148 E C 1.469 178.121 176.600 0.086 0.000 1.066 148 E CA 0.577 56.986 56.400 0.015 0.000 0.871 148 E CB 0.222 29.825 29.700 -0.162 0.000 0.863 148 E HN 0.556 nan 8.360 nan 0.000 0.520 149 T N -1.883 112.715 114.554 0.074 0.000 3.081 149 T HA 0.029 4.378 4.350 -0.001 0.000 0.250 149 T C 0.852 175.613 174.700 0.101 0.000 1.100 149 T CA -0.260 61.883 62.100 0.071 0.000 1.038 149 T CB 0.249 69.146 68.868 0.048 0.000 0.962 149 T HN -0.150 nan 8.240 nan 0.000 0.516 150 Q N 2.257 122.143 119.800 0.144 0.000 2.352 150 Q HA 0.201 4.540 4.340 -0.001 0.000 0.260 150 Q C -1.502 174.577 176.000 0.133 0.000 0.976 150 Q CA -2.102 53.794 55.803 0.154 0.000 0.881 150 Q CB 1.452 30.307 28.738 0.195 0.000 1.235 150 Q HN 0.219 nan 8.270 nan 0.000 0.419 151 P HA -0.139 nan 4.420 nan 0.000 0.218 151 P C 0.893 178.205 177.300 0.020 0.000 1.149 151 P CA 1.450 64.577 63.100 0.045 0.000 0.817 151 P CB 0.062 31.766 31.700 0.006 0.000 0.785 152 T N -3.545 111.035 114.554 0.042 0.000 3.160 152 T HA 0.293 4.642 4.350 -0.001 0.000 0.257 152 T C 1.696 176.430 174.700 0.057 0.000 1.147 152 T CA 0.565 62.649 62.100 -0.027 0.000 1.064 152 T CB -0.614 68.263 68.868 0.016 0.000 0.949 152 T HN 0.027 nan 8.240 nan 0.000 0.526 153 A N 0.568 123.502 122.820 0.191 0.000 2.195 153 A HA 0.330 4.649 4.320 -0.001 0.000 0.210 153 A C 0.888 178.741 177.584 0.449 0.000 1.165 153 A CA -0.091 52.178 52.037 0.388 0.000 0.806 153 A CB 0.132 19.394 19.000 0.435 0.000 0.847 153 A HN 0.625 nan 8.150 nan 0.000 0.482 154 E N -0.325 120.021 120.200 0.243 0.000 2.393 154 E HA 0.419 4.768 4.350 -0.001 0.000 0.265 154 E C -0.532 176.095 176.600 0.044 0.000 0.941 154 E CA -0.691 55.845 56.400 0.226 0.000 0.801 154 E CB 1.426 31.210 29.700 0.141 0.000 1.313 154 E HN 0.276 nan 8.360 nan 0.000 0.435 155 S N -0.525 115.230 115.700 0.091 0.000 2.560 155 S HA 0.329 4.798 4.470 -0.001 0.000 0.284 155 S C 1.006 175.567 174.600 -0.066 0.000 1.327 155 S CA 0.155 58.358 58.200 0.005 0.000 1.055 155 S CB 0.575 63.812 63.200 0.063 0.000 0.868 155 S HN 0.957 nan 8.310 nan 0.000 0.506 156 G N 2.079 110.808 108.800 -0.118 0.000 2.176 156 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.252 156 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.252 156 G C 0.854 175.677 174.900 -0.129 0.000 1.024 156 G CA 0.307 45.343 45.100 -0.107 0.000 0.755 156 G HN 1.434 nan 8.290 nan 0.000 0.507 157 G N 0.319 109.002 108.800 -0.196 0.000 2.418 157 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.217 157 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.217 157 G C 1.800 176.613 174.900 -0.146 0.000 1.158 157 G CA 1.594 46.589 45.100 -0.175 0.000 0.771 157 G HN 0.524 nan 8.290 nan 0.000 0.545 158 K N 0.644 120.954 120.400 -0.151 0.000 2.020 158 K HA -0.105 4.214 4.320 -0.001 0.000 0.212 158 K C 2.713 179.244 176.600 -0.114 0.000 1.050 158 K CA 1.453 57.673 56.287 -0.112 0.000 0.929 158 K CB -1.122 31.325 32.500 -0.088 0.000 0.714 158 K HN 0.300 nan 8.250 nan 0.000 0.443 159 G N 1.756 110.492 108.800 -0.107 0.000 2.408 159 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.217 159 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.217 159 G C 1.542 176.381 174.900 -0.101 0.000 1.150 159 G CA 0.654 45.697 45.100 -0.096 0.000 0.776 159 G HN 0.319 nan 8.290 nan 0.000 0.542 160 K N 0.023 120.361 120.400 -0.102 0.000 2.057 160 K HA 0.013 4.332 4.320 -0.001 0.000 0.206 160 K C 2.525 179.040 176.600 -0.142 0.000 1.050 160 K CA 0.936 57.164 56.287 -0.098 0.000 0.935 160 K CB -0.269 32.186 32.500 -0.075 0.000 0.715 160 K HN 0.193 nan 8.250 nan 0.000 0.439 161 V N 1.917 121.714 119.914 -0.194 0.000 2.343 161 V HA -0.237 3.882 4.120 -0.001 0.000 0.247 161 V C 2.163 178.035 176.094 -0.371 0.000 1.051 161 V CA 1.631 63.720 62.300 -0.352 0.000 1.036 161 V CB -0.389 31.179 31.823 -0.425 0.000 0.654 161 V HN 0.286 nan 8.190 nan 0.000 0.451 162 I N -0.169 120.247 120.570 -0.258 0.000 2.315 162 I HA -0.238 3.931 4.170 -0.001 0.000 0.248 162 I C 2.562 178.602 176.117 -0.127 0.000 1.117 162 I CA 1.594 62.773 61.300 -0.201 0.000 1.404 162 I CB -0.434 37.484 38.000 -0.136 0.000 1.071 162 I HN 0.308 nan 8.210 nan 0.000 0.419 163 K N 1.633 121.967 120.400 -0.110 0.000 2.057 163 K HA -0.176 4.143 4.320 -0.001 0.000 0.207 163 K C 2.160 178.713 176.600 -0.079 0.000 1.049 163 K CA 1.393 57.636 56.287 -0.072 0.000 0.931 163 K CB -0.051 32.411 32.500 -0.064 0.000 0.714 163 K HN 0.274 nan 8.250 nan 0.000 0.440 164 L N 0.895 122.046 121.223 -0.120 0.000 2.056 164 L HA -0.176 4.164 4.340 -0.001 0.000 0.207 164 L C 2.429 179.233 176.870 -0.111 0.000 1.078 164 L CA 0.904 55.672 54.840 -0.120 0.000 0.749 164 L CB -0.367 41.604 42.059 -0.147 0.000 0.901 164 L HN 0.223 nan 8.230 nan 0.000 0.433 165 L N -0.345 120.805 121.223 -0.122 0.000 2.046 165 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 165 L C 2.656 179.568 176.870 0.070 0.000 1.077 165 L CA 1.397 56.259 54.840 0.036 0.000 0.747 165 L CB -0.461 41.537 42.059 -0.103 0.000 0.896 165 L HN 0.225 nan 8.230 nan 0.000 0.432 166 K N 0.016 120.442 120.400 0.044 0.000 2.057 166 K HA -0.178 4.141 4.320 -0.001 0.000 0.207 166 K C 1.965 178.549 176.600 -0.027 0.000 1.049 166 K CA 1.350 57.670 56.287 0.054 0.000 0.931 166 K CB -0.100 32.439 32.500 0.064 0.000 0.714 166 K HN 0.381 nan 8.250 nan 0.000 0.440 167 E N 0.709 120.875 120.200 -0.056 0.000 2.106 167 E HA -0.180 4.169 4.350 -0.001 0.000 0.192 167 E C 2.034 178.496 176.600 -0.230 0.000 0.984 167 E CA 0.978 57.340 56.400 -0.064 0.000 0.806 167 E CB 0.114 29.780 29.700 -0.058 0.000 0.750 167 E HN 0.220 nan 8.360 nan 0.000 0.458 168 K N 0.196 120.375 120.400 -0.369 0.000 2.078 168 K HA -0.032 4.287 4.320 -0.001 0.000 0.203 168 K C 1.502 177.469 176.600 -1.054 0.000 1.043 168 K CA 0.770 56.665 56.287 -0.654 0.000 0.960 168 K CB 0.072 32.161 32.500 -0.686 0.000 0.761 168 K HN -0.010 nan 8.250 nan 0.000 0.448 169 F N 0.437 119.954 119.950 -0.723 0.000 2.754 169 F HA 0.164 4.690 4.527 -0.001 0.000 0.297 169 F C -0.069 175.230 175.800 -0.835 0.000 1.122 169 F CA 0.583 58.032 58.000 -0.919 0.000 1.400 169 F CB -0.091 38.039 39.000 -1.450 0.000 1.117 169 F HN 0.222 nan 8.300 nan 0.000 0.587 170 H N -2.483 116.435 119.070 -0.254 0.000 2.862 170 H HA -0.191 4.365 4.556 -0.001 0.000 0.290 170 H C -0.304 175.006 175.328 -0.030 0.000 1.211 170 H CA -0.390 55.589 56.048 -0.116 0.000 1.140 170 H CB -2.481 27.233 29.762 -0.081 0.000 1.341 170 H HN 0.018 nan 8.280 nan 0.000 0.392 171 F N 1.002 121.050 119.950 0.163 0.000 2.572 171 F HA 0.012 4.538 4.527 -0.001 0.000 0.370 171 F C 1.683 177.523 175.800 0.067 0.000 1.103 171 F CA 0.109 58.170 58.000 0.102 0.000 1.286 171 F CB 0.660 39.698 39.000 0.062 0.000 1.105 171 F HN 0.056 nan 8.300 nan 0.000 0.583 172 K N 1.488 122.041 120.400 0.255 0.000 2.334 172 K HA 0.059 4.378 4.320 -0.001 0.000 0.195 172 K C 0.271 176.919 176.600 0.079 0.000 1.045 172 K CA 0.443 56.809 56.287 0.132 0.000 1.004 172 K CB 0.320 32.875 32.500 0.093 0.000 0.837 172 K HN 0.496 nan 8.250 nan 0.000 0.510 173 K N 1.317 121.752 120.400 0.058 0.000 2.803 173 K HA 0.321 4.640 4.320 -0.001 0.000 0.229 173 K C -1.285 175.268 176.600 -0.078 0.000 1.084 173 K CA -0.097 56.181 56.287 -0.016 0.000 1.063 173 K CB 0.424 32.898 32.500 -0.043 0.000 1.254 173 K HN -0.120 nan 8.250 nan 0.000 0.551 174 I N 5.100 125.628 120.570 -0.069 0.000 2.331 174 I HA 0.346 4.516 4.170 -0.001 0.000 0.292 174 I C -0.003 176.030 176.117 -0.140 0.000 0.998 174 I CA -0.847 60.370 61.300 -0.139 0.000 1.267 174 I CB 1.269 39.213 38.000 -0.092 0.000 1.386 174 I HN 0.375 nan 8.210 nan 0.000 0.476 175 I N 6.413 126.861 120.570 -0.204 0.000 2.377 175 I HA 0.352 4.521 4.170 -0.001 0.000 0.293 175 I C -0.236 175.765 176.117 -0.194 0.000 0.987 175 I CA -0.670 60.495 61.300 -0.226 0.000 1.185 175 I CB 1.865 39.626 38.000 -0.398 0.000 1.341 175 I HN 0.512 nan 8.210 nan 0.000 0.455 176 M N 8.087 127.640 119.600 -0.078 0.000 2.268 176 M HA 0.564 5.044 4.480 -0.001 0.000 0.344 176 M C -1.346 174.955 176.300 0.001 0.000 1.106 176 M CA 0.092 55.394 55.300 0.003 0.000 1.010 176 M CB 0.939 33.633 32.600 0.156 0.000 1.649 176 M HN 0.375 nan 8.290 nan 0.000 0.443 177 I N 4.698 125.212 120.570 -0.093 0.000 2.447 177 I HA 0.845 5.014 4.170 -0.001 0.000 0.287 177 I C 0.113 176.322 176.117 0.153 0.000 1.023 177 I CA -0.609 60.642 61.300 -0.081 0.000 1.083 177 I CB 1.776 39.642 38.000 -0.223 0.000 1.245 177 I HN 0.855 nan 8.210 nan 0.000 0.434 178 G N 4.102 113.050 108.800 0.247 0.000 2.506 178 G HA2 0.184 4.143 3.960 -0.001 0.000 0.292 178 G HA3 0.184 4.143 3.960 -0.001 0.000 0.292 178 G C -0.413 174.711 174.900 0.374 0.000 1.425 178 G CA -0.397 44.908 45.100 0.342 0.000 0.788 178 G HN 0.604 nan 8.290 nan 0.000 0.490 179 D N -0.736 119.861 120.400 0.328 0.000 2.346 179 D HA 0.169 4.809 4.640 -0.001 0.000 0.206 179 D C 1.075 177.543 176.300 0.280 0.000 1.001 179 D CA 0.698 54.868 54.000 0.284 0.000 0.871 179 D CB 0.694 41.628 40.800 0.223 0.000 0.943 179 D HN 0.630 nan 8.370 nan 0.000 0.518 180 G N -0.206 108.738 108.800 0.240 0.000 2.601 180 G HA2 0.471 4.430 3.960 -0.001 0.000 0.317 180 G HA3 0.471 4.430 3.960 -0.001 0.000 0.317 180 G C 0.772 175.723 174.900 0.085 0.000 1.246 180 G CA -0.121 45.074 45.100 0.158 0.000 1.012 180 G HN 0.095 nan 8.290 nan 0.000 0.494 181 A N -0.945 121.894 122.820 0.033 0.000 2.067 181 A HA 0.016 4.336 4.320 -0.001 0.000 0.219 181 A C 2.416 179.951 177.584 -0.081 0.000 1.158 181 A CA 2.499 54.514 52.037 -0.037 0.000 0.661 181 A CB -0.883 18.108 19.000 -0.016 0.000 0.801 181 A HN 0.957 nan 8.150 nan 0.000 0.452 182 T N -2.764 111.762 114.554 -0.047 0.000 2.985 182 T HA -0.078 4.271 4.350 -0.001 0.000 0.266 182 T C 1.261 175.903 174.700 -0.096 0.000 1.076 182 T CA 1.197 63.252 62.100 -0.076 0.000 1.135 182 T CB -0.223 68.600 68.868 -0.076 0.000 0.890 182 T HN 0.404 nan 8.240 nan 0.000 0.480 183 D N 1.150 121.512 120.400 -0.063 0.000 2.106 183 D HA 0.005 4.644 4.640 -0.001 0.000 0.203 183 D C 2.051 178.139 176.300 -0.353 0.000 0.977 183 D CA 0.997 54.980 54.000 -0.028 0.000 0.844 183 D CB -0.389 40.553 40.800 0.237 0.000 1.002 183 D HN 0.342 nan 8.370 nan 0.000 0.461 184 M N 1.189 120.280 119.600 -0.848 0.000 2.195 184 M HA -0.248 4.231 4.480 -0.001 0.000 0.260 184 M C 2.171 178.041 176.300 -0.718 0.000 1.066 184 M CA 2.373 56.658 55.300 -1.692 0.000 1.089 184 M CB -0.029 31.909 32.600 -1.102 0.000 1.377 184 M HN 0.019 nan 8.290 nan 0.000 0.411 185 E N 0.075 120.044 120.200 -0.384 0.000 2.208 185 E HA 0.056 4.405 4.350 -0.001 0.000 0.193 185 E C 1.741 178.245 176.600 -0.160 0.000 0.988 185 E CA 1.088 57.359 56.400 -0.215 0.000 0.828 185 E CB -1.003 28.610 29.700 -0.147 0.000 0.763 185 E HN 0.806 nan 8.360 nan 0.000 0.478 186 A N -0.724 122.003 122.820 -0.155 0.000 2.263 186 A HA 0.228 4.548 4.320 -0.001 0.000 0.205 186 A C 1.301 178.844 177.584 -0.069 0.000 1.226 186 A CA 0.684 52.663 52.037 -0.096 0.000 0.810 186 A CB -1.239 17.716 19.000 -0.075 0.000 0.784 186 A HN 0.674 nan 8.150 nan 0.000 0.486 187 C N 2.127 121.377 119.300 -0.083 0.000 2.362 187 C HA 0.591 5.050 4.460 -0.001 0.000 0.309 187 C C -2.181 172.788 174.990 -0.034 0.000 1.110 187 C CA -2.395 56.606 59.018 -0.029 0.000 1.485 187 C CB 0.288 28.041 27.740 0.022 0.000 1.949 187 C HN 0.489 nan 8.230 nan 0.000 0.419 188 P HA 0.350 nan 4.420 nan 0.000 0.277 188 P C -2.095 175.185 177.300 -0.034 0.000 1.271 188 P CA -0.937 62.153 63.100 -0.018 0.000 0.795 188 P CB 0.530 32.225 31.700 -0.010 0.000 1.101 189 P HA -0.064 nan 4.420 nan 0.000 0.225 189 P C 0.656 177.952 177.300 -0.008 0.000 1.148 189 P CA 0.805 63.894 63.100 -0.018 0.000 0.779 189 P CB -0.251 31.434 31.700 -0.025 0.000 0.780 190 A N 1.051 123.863 122.820 -0.013 0.000 2.520 190 A HA -0.016 4.303 4.320 -0.001 0.000 0.235 190 A C 1.284 178.877 177.584 0.014 0.000 1.065 190 A CA 0.276 52.310 52.037 -0.004 0.000 0.764 190 A CB -0.069 18.934 19.000 0.005 0.000 1.002 190 A HN 0.048 nan 8.150 nan 0.000 0.502 191 D N 0.384 120.788 120.400 0.006 0.000 2.249 191 D HA 0.248 4.887 4.640 -0.001 0.000 0.205 191 D C 0.649 176.969 176.300 0.033 0.000 0.962 191 D CA 1.671 55.680 54.000 0.016 0.000 0.860 191 D CB 0.242 41.043 40.800 0.000 0.000 0.955 191 D HN 0.691 nan 8.370 nan 0.000 0.505 192 A N 0.189 123.023 122.820 0.024 0.000 2.572 192 A HA 0.546 4.865 4.320 -0.001 0.000 0.295 192 A C -1.877 175.787 177.584 0.133 0.000 1.072 192 A CA -0.629 51.448 52.037 0.066 0.000 0.691 192 A CB 1.825 20.785 19.000 -0.067 0.000 1.291 192 A HN 0.020 nan 8.150 nan 0.000 0.404 193 F N 1.227 121.219 119.950 0.070 0.000 2.556 193 F HA 0.802 5.328 4.527 -0.001 0.000 0.314 193 F C -1.368 174.528 175.800 0.159 0.000 1.106 193 F CA -1.119 56.924 58.000 0.073 0.000 0.911 193 F CB 1.449 40.500 39.000 0.085 0.000 1.190 193 F HN 0.426 nan 8.300 nan 0.000 0.448 194 I N 5.459 125.485 120.570 -0.907 0.000 2.439 194 I HA 0.406 4.575 4.170 -0.001 0.000 0.283 194 I C 0.391 175.879 176.117 -1.048 0.000 1.023 194 I CA -0.908 59.990 61.300 -0.670 0.000 1.100 194 I CB 1.607 39.455 38.000 -0.254 0.000 1.238 194 I HN 0.818 nan 8.210 nan 0.000 0.445 195 G N 4.994 113.276 108.800 -0.865 0.000 2.483 195 G HA2 0.373 4.332 3.960 -0.001 0.000 0.248 195 G HA3 0.373 4.332 3.960 -0.001 0.000 0.248 195 G C -1.280 173.300 174.900 -0.532 0.000 1.248 195 G CA -0.020 44.829 45.100 -0.417 0.000 0.838 195 G HN 0.433 nan 8.290 nan 0.000 0.566 196 F N 1.814 121.477 119.950 -0.480 0.000 2.499 196 F HA 0.592 5.118 4.527 -0.001 0.000 0.333 196 F C 0.567 176.132 175.800 -0.392 0.000 1.138 196 F CA -1.191 56.507 58.000 -0.503 0.000 0.945 196 F CB 2.135 40.979 39.000 -0.260 0.000 1.181 196 F HN 0.501 nan 8.300 nan 0.000 0.435 197 G N 3.071 111.176 108.800 -1.159 0.000 4.044 197 G HA2 0.251 4.210 3.960 -0.001 0.000 0.297 197 G HA3 0.251 4.210 3.960 -0.001 0.000 0.297 197 G C 1.054 175.522 174.900 -0.720 0.000 1.101 197 G CA 0.140 44.887 45.100 -0.589 0.000 0.884 197 G HN 0.975 nan 8.290 nan 0.000 0.538 198 G N 0.714 108.645 108.800 -1.448 0.000 2.484 198 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.218 198 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.218 198 G C 1.355 176.095 174.900 -0.266 0.000 1.130 198 G CA 0.612 45.234 45.100 -0.796 0.000 0.784 198 G HN 0.410 nan 8.290 nan 0.000 0.543 199 N N -1.145 117.453 118.700 -0.172 0.000 2.474 199 N HA 0.109 4.848 4.740 -0.001 0.000 0.224 199 N C -0.405 175.099 175.510 -0.011 0.000 1.092 199 N CA 0.296 53.339 53.050 -0.012 0.000 0.844 199 N CB 1.630 40.176 38.487 0.098 0.000 1.381 199 N HN 0.057 nan 8.380 nan 0.000 0.458 200 V N 2.413 122.320 119.914 -0.013 0.000 2.569 200 V HA 0.469 4.588 4.120 -0.001 0.000 0.301 200 V C -0.604 175.510 176.094 0.034 0.000 1.044 200 V CA -0.604 61.710 62.300 0.024 0.000 0.874 200 V CB 2.596 34.457 31.823 0.064 0.000 1.002 200 V HN 0.009 nan 8.190 nan 0.000 0.424 201 I N 5.083 125.679 120.570 0.044 0.000 2.330 201 I HA 0.505 4.674 4.170 -0.001 0.000 0.289 201 I C 0.131 176.289 176.117 0.069 0.000 1.001 201 I CA -0.419 60.937 61.300 0.093 0.000 1.193 201 I CB 1.260 39.291 38.000 0.052 0.000 1.345 201 I HN 0.479 nan 8.210 nan 0.000 0.461 202 R N 5.395 125.955 120.500 0.099 0.000 2.246 202 R HA 0.244 4.583 4.340 -0.001 0.000 0.332 202 R C 0.663 176.958 176.300 -0.008 0.000 0.974 202 R CA -0.712 55.421 56.100 0.055 0.000 0.837 202 R CB 1.520 31.875 30.300 0.092 0.000 1.145 202 R HN 0.517 nan 8.270 nan 0.000 0.467 203 Q N 1.551 121.328 119.800 -0.038 0.000 2.197 203 Q HA -0.255 4.084 4.340 -0.001 0.000 0.207 203 Q C 1.708 177.665 176.000 -0.071 0.000 0.984 203 Q CA 1.647 57.402 55.803 -0.080 0.000 0.869 203 Q CB 0.131 28.834 28.738 -0.058 0.000 0.906 203 Q HN 0.514 nan 8.270 nan 0.000 0.426 204 Q N 0.114 119.896 119.800 -0.030 0.000 2.112 204 Q HA -0.127 4.212 4.340 -0.001 0.000 0.206 204 Q C 1.905 177.898 176.000 -0.012 0.000 0.987 204 Q CA 1.852 57.644 55.803 -0.018 0.000 0.858 204 Q CB -0.096 28.643 28.738 0.001 0.000 0.905 204 Q HN 0.231 nan 8.270 nan 0.000 0.420 205 V N 0.128 120.053 119.914 0.019 0.000 2.379 205 V HA -0.111 4.008 4.120 -0.001 0.000 0.243 205 V C 2.289 178.368 176.094 -0.024 0.000 1.035 205 V CA 1.802 64.160 62.300 0.098 0.000 1.035 205 V CB -0.637 31.361 31.823 0.292 0.000 0.673 205 V HN 0.381 nan 8.190 nan 0.000 0.457 206 K N 0.129 120.340 120.400 -0.315 0.000 2.103 206 K HA -0.244 4.075 4.320 -0.001 0.000 0.207 206 K C 1.645 178.044 176.600 -0.335 0.000 1.048 206 K CA 1.947 57.796 56.287 -0.730 0.000 0.930 206 K CB -0.169 31.797 32.500 -0.890 0.000 0.716 206 K HN 0.400 nan 8.250 nan 0.000 0.444 207 D N 0.032 120.316 120.400 -0.193 0.000 2.317 207 D HA -0.052 4.587 4.640 -0.001 0.000 0.211 207 D C 0.990 177.239 176.300 -0.084 0.000 0.966 207 D CA 0.729 54.655 54.000 -0.123 0.000 0.876 207 D CB 0.141 40.888 40.800 -0.089 0.000 0.927 207 D HN 0.279 nan 8.370 nan 0.000 0.519 208 N N -0.473 118.192 118.700 -0.058 0.000 2.239 208 N HA 0.132 4.871 4.740 -0.001 0.000 0.208 208 N C 0.126 175.637 175.510 0.002 0.000 1.200 208 N CA -0.039 52.992 53.050 -0.031 0.000 0.895 208 N CB 1.200 39.673 38.487 -0.025 0.000 1.085 208 N HN -0.051 nan 8.380 nan 0.000 0.500 209 A N 1.267 124.125 122.820 0.064 0.000 2.331 209 A HA 0.226 4.546 4.320 -0.001 0.000 0.283 209 A C 1.309 178.899 177.584 0.010 0.000 1.142 209 A CA -0.326 51.808 52.037 0.163 0.000 0.812 209 A CB 1.180 20.453 19.000 0.456 0.000 1.074 209 A HN 0.051 nan 8.150 nan 0.000 0.497 210 K N 1.550 121.862 120.400 -0.146 0.000 2.097 210 K HA -0.084 4.235 4.320 -0.001 0.000 0.205 210 K C -0.562 175.693 176.600 -0.575 0.000 1.050 210 K CA 0.993 56.973 56.287 -0.513 0.000 0.938 210 K CB -0.018 31.960 32.500 -0.871 0.000 0.718 210 K HN 0.768 nan 8.250 nan 0.000 0.442 211 W N 0.122 121.479 121.300 0.096 0.000 2.376 211 W HA 0.331 4.990 4.660 -0.002 0.000 0.312 211 W C -0.960 175.610 176.519 0.084 0.000 1.060 211 W CA -1.039 56.339 57.345 0.055 0.000 1.221 211 W CB 0.707 30.153 29.460 -0.022 0.000 1.281 211 W HN -0.068 nan 8.180 nan 0.000 0.456 212 Y N 5.528 125.930 120.300 0.169 0.000 2.441 212 Y HA 0.568 5.117 4.550 -0.001 0.000 0.334 212 Y C -0.544 175.397 175.900 0.068 0.000 1.061 212 Y CA -1.667 56.475 58.100 0.070 0.000 1.032 212 Y CB 1.201 39.684 38.460 0.038 0.000 1.266 212 Y HN 0.411 nan 8.280 nan 0.000 0.441 213 I N 1.172 121.567 120.570 -0.291 0.000 3.042 213 I HA 0.706 4.875 4.170 -0.001 0.000 0.310 213 I C -0.200 175.658 176.117 -0.432 0.000 1.117 213 I CA -0.707 60.498 61.300 -0.157 0.000 1.003 213 I CB 2.758 40.762 38.000 0.007 0.000 1.228 213 I HN 0.639 nan 8.210 nan 0.000 0.443 214 T N -2.769 111.603 114.554 -0.303 0.000 3.111 214 T HA 0.313 4.663 4.350 -0.001 0.000 0.284 214 T C -0.175 174.292 174.700 -0.388 0.000 0.983 214 T CA -0.045 61.752 62.100 -0.506 0.000 0.900 214 T CB -0.173 68.546 68.868 -0.249 0.000 1.132 214 T HN 0.726 nan 8.240 nan 0.000 0.531 215 D N -0.280 120.046 120.400 -0.124 0.000 2.764 215 D HA 0.317 4.957 4.640 -0.001 0.000 0.227 215 D C -0.160 176.223 176.300 0.139 0.000 1.347 215 D CA -0.669 53.350 54.000 0.032 0.000 0.953 215 D CB 1.087 41.900 40.800 0.021 0.000 1.476 215 D HN 0.057 nan 8.370 nan 0.000 0.585 216 F N 1.497 121.603 119.950 0.260 0.000 2.186 216 F HA -0.137 4.389 4.527 -0.001 0.000 0.299 216 F C 2.418 178.235 175.800 0.028 0.000 1.090 216 F CA 0.428 58.477 58.000 0.082 0.000 1.307 216 F CB 0.325 39.293 39.000 -0.053 0.000 1.019 216 F HN 0.288 nan 8.300 nan 0.000 0.489 217 V N -0.076 119.968 119.914 0.216 0.000 2.490 217 V HA -0.276 3.843 4.120 -0.001 0.000 0.250 217 V C 2.164 178.305 176.094 0.079 0.000 1.061 217 V CA 2.019 64.385 62.300 0.110 0.000 1.064 217 V CB -0.545 31.327 31.823 0.081 0.000 0.670 217 V HN 0.246 nan 8.190 nan 0.000 0.461 218 E N 0.610 120.863 120.200 0.088 0.000 2.028 218 E HA -0.202 4.147 4.350 -0.001 0.000 0.191 218 E C 1.971 178.609 176.600 0.063 0.000 0.988 218 E CA 1.225 57.663 56.400 0.063 0.000 0.799 218 E CB -0.475 29.260 29.700 0.058 0.000 0.755 218 E HN 0.385 nan 8.360 nan 0.000 0.447 219 L N 0.403 121.684 121.223 0.096 0.000 2.129 219 L HA -0.130 4.209 4.340 -0.001 0.000 0.212 219 L C 1.996 178.867 176.870 0.003 0.000 1.087 219 L CA 1.646 56.532 54.840 0.076 0.000 0.757 219 L CB -0.428 41.722 42.059 0.153 0.000 0.896 219 L HN 0.284 nan 8.230 nan 0.000 0.434 220 L N -0.588 120.639 121.223 0.008 0.000 2.201 220 L HA 0.013 4.352 4.340 -0.001 0.000 0.212 220 L C 1.737 178.588 176.870 -0.031 0.000 1.105 220 L CA 0.380 55.197 54.840 -0.039 0.000 0.775 220 L CB -1.341 40.702 42.059 -0.026 0.000 0.913 220 L HN 0.445 nan 8.230 nan 0.000 0.440 221 G N 0.000 108.797 108.800 -0.005 0.000 5.446 221 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 221 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 221 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 221 G HN 0.000 nan 8.290 nan 0.000 0.925