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 3gqr_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKSNV KACWGKIGSH AGEYGAEALE RTFCSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKAHGQ KVADALTQAV AHMDDLPTAM SALSDLHAYK LRVDPVNFKF DATA SEQUENCE LSHCLLVTLA CHHPAEFTPA VHASLDKFFS AVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.091 176.094 -0.005 0.000 1.182 1 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 1 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 2 L N 3.875 125.099 121.223 0.002 0.000 2.453 2 L HA 0.426 4.722 4.340 -0.073 0.000 0.272 2 L C 1.069 177.935 176.870 -0.008 0.000 1.182 2 L CA 0.554 55.396 54.840 0.003 0.000 0.858 2 L CB 0.977 43.049 42.059 0.021 0.000 1.120 2 L HN 0.909 nan 8.230 nan 0.000 0.474 3 S N 2.182 117.874 115.700 -0.014 0.000 2.681 3 S HA 0.490 4.916 4.470 -0.073 0.000 0.270 3 S C 1.117 175.702 174.600 -0.024 0.000 1.209 3 S CA -0.230 57.959 58.200 -0.018 0.000 0.988 3 S CB 1.501 64.689 63.200 -0.019 0.000 1.006 3 S HN 0.658 nan 8.310 nan 0.000 0.558 4 A N 0.649 123.454 122.820 -0.024 0.000 1.972 4 A HA 0.184 4.461 4.320 -0.073 0.000 0.219 4 A C 2.303 179.866 177.584 -0.034 0.000 1.169 4 A CA 1.711 53.731 52.037 -0.028 0.000 0.635 4 A CB -1.617 17.369 19.000 -0.024 0.000 0.810 4 A HN 1.286 nan 8.150 nan 0.000 0.446 5 A N -0.142 122.659 122.820 -0.032 0.000 1.929 5 A HA -0.097 4.180 4.320 -0.073 0.000 0.216 5 A C 1.746 179.303 177.584 -0.045 0.000 1.176 5 A CA 1.583 53.600 52.037 -0.035 0.000 0.628 5 A CB -0.453 18.530 19.000 -0.029 0.000 0.816 5 A HN 0.429 nan 8.150 nan 0.000 0.444 6 D N 0.284 120.657 120.400 -0.044 0.000 2.116 6 D HA -0.165 4.431 4.640 -0.073 0.000 0.193 6 D C 1.905 178.153 176.300 -0.086 0.000 0.998 6 D CA 1.612 55.580 54.000 -0.054 0.000 0.836 6 D CB -0.264 40.516 40.800 -0.034 0.000 0.951 6 D HN 0.503 nan 8.370 nan 0.000 0.449 7 K N 0.451 120.804 120.400 -0.079 0.000 2.057 7 K HA -0.086 4.191 4.320 -0.073 0.000 0.207 7 K C 2.298 178.832 176.600 -0.111 0.000 1.049 7 K CA 1.505 57.727 56.287 -0.107 0.000 0.931 7 K CB -0.128 32.326 32.500 -0.076 0.000 0.714 7 K HN 0.129 nan 8.250 nan 0.000 0.440 8 S N 0.485 116.139 115.700 -0.075 0.000 2.436 8 S HA -0.062 4.365 4.470 -0.073 0.000 0.228 8 S C 1.600 176.167 174.600 -0.055 0.000 1.014 8 S CA 0.981 59.146 58.200 -0.059 0.000 0.950 8 S CB -0.327 62.849 63.200 -0.041 0.000 0.784 8 S HN 0.287 nan 8.310 nan 0.000 0.504 9 N N 1.029 119.692 118.700 -0.062 0.000 2.171 9 N HA 0.002 4.698 4.740 -0.073 0.000 0.184 9 N C 1.601 177.074 175.510 -0.062 0.000 1.021 9 N CA 1.163 54.182 53.050 -0.051 0.000 0.854 9 N CB -0.226 38.228 38.487 -0.055 0.000 0.994 9 N HN 0.178 nan 8.380 nan 0.000 0.426 10 V N 1.956 121.790 119.914 -0.135 0.000 2.261 10 V HA -0.242 3.834 4.120 -0.073 0.000 0.246 10 V C 2.004 178.019 176.094 -0.132 0.000 1.047 10 V CA 1.659 63.822 62.300 -0.229 0.000 1.015 10 V CB -0.412 31.081 31.823 -0.551 0.000 0.642 10 V HN 0.282 nan 8.190 nan 0.000 0.446 11 K N 0.318 120.635 120.400 -0.137 0.000 2.103 11 K HA -0.147 4.129 4.320 -0.073 0.000 0.207 11 K C 2.234 178.856 176.600 0.036 0.000 1.048 11 K CA 1.554 57.812 56.287 -0.048 0.000 0.930 11 K CB -0.394 32.064 32.500 -0.069 0.000 0.716 11 K HN 0.493 nan 8.250 nan 0.000 0.444 12 A N 0.920 123.748 122.820 0.013 0.000 1.929 12 A HA -0.149 4.127 4.320 -0.073 0.000 0.216 12 A C 2.367 179.969 177.584 0.030 0.000 1.176 12 A CA 1.245 53.295 52.037 0.020 0.000 0.628 12 A CB -0.950 18.053 19.000 0.005 0.000 0.816 12 A HN 0.516 nan 8.150 nan 0.000 0.444 13 C N -1.599 117.730 119.300 0.048 0.000 2.425 13 C HA -0.096 4.321 4.460 -0.073 0.000 0.277 13 C C 2.403 177.408 174.990 0.025 0.000 1.280 13 C CA 0.997 60.036 59.018 0.035 0.000 1.744 13 C CB -1.363 26.438 27.740 0.102 0.000 1.989 13 C HN 0.732 nan 8.230 nan 0.000 0.491 14 W N 0.761 122.009 121.300 -0.087 0.000 2.402 14 W HA 0.055 4.674 4.660 -0.068 0.000 0.286 14 W C 2.310 178.802 176.519 -0.046 0.000 1.221 14 W CA 1.246 58.557 57.345 -0.056 0.000 1.257 14 W CB -0.582 28.838 29.460 -0.066 0.000 1.120 14 W HN 0.571 nan 8.180 nan 0.000 0.551 15 G N 0.408 109.268 108.800 0.099 0.000 2.408 15 G HA2 -0.229 3.687 3.960 -0.073 0.000 0.217 15 G HA3 -0.229 3.687 3.960 -0.073 0.000 0.217 15 G C 1.606 176.495 174.900 -0.018 0.000 1.150 15 G CA 0.575 45.699 45.100 0.039 0.000 0.776 15 G HN 0.011 nan 8.290 nan 0.000 0.542 16 K N 0.353 120.717 120.400 -0.060 0.000 2.097 16 K HA 0.024 4.300 4.320 -0.073 0.000 0.206 16 K C 2.416 178.934 176.600 -0.137 0.000 1.049 16 K CA 0.612 56.847 56.287 -0.086 0.000 0.933 16 K CB -0.415 32.001 32.500 -0.142 0.000 0.717 16 K HN 0.391 nan 8.250 nan 0.000 0.442 17 I N 0.351 120.730 120.570 -0.319 0.000 2.163 17 I HA -0.272 3.854 4.170 -0.073 0.000 0.243 17 I C 1.831 177.874 176.117 -0.123 0.000 1.085 17 I CA 1.398 62.549 61.300 -0.249 0.000 1.347 17 I CB -0.633 37.043 38.000 -0.541 0.000 1.044 17 I HN 0.386 nan 8.210 nan 0.000 0.408 18 G N 0.695 109.410 108.800 -0.142 0.000 2.574 18 G HA2 -0.418 3.499 3.960 -0.073 0.000 0.301 18 G HA3 -0.418 3.499 3.960 -0.073 0.000 0.301 18 G C 0.933 175.757 174.900 -0.127 0.000 1.166 18 G CA 0.733 45.791 45.100 -0.069 0.000 0.971 18 G HN 0.509 nan 8.290 nan 0.000 0.542 19 S N -0.250 115.350 115.700 -0.166 0.000 2.575 19 S HA 0.201 4.627 4.470 -0.073 0.000 0.215 19 S C 1.301 175.644 174.600 -0.427 0.000 0.966 19 S CA 1.018 59.061 58.200 -0.261 0.000 0.911 19 S CB -0.117 62.925 63.200 -0.262 0.000 0.780 19 S HN 0.707 nan 8.310 nan 0.000 0.514 20 H N 1.062 119.899 119.070 -0.389 0.000 2.543 20 H HA 0.405 4.920 4.556 -0.067 0.000 0.269 20 H C 2.089 176.878 175.328 -0.897 0.000 1.005 20 H CA 0.466 56.105 56.048 -0.682 0.000 1.146 20 H CB -0.068 29.126 29.762 -0.947 0.000 1.353 20 H HN 0.580 nan 8.280 nan 0.000 0.595 21 A N 1.178 123.723 122.820 -0.459 0.000 1.837 21 A HA -0.167 4.110 4.320 -0.073 0.000 0.216 21 A C 2.785 180.272 177.584 -0.161 0.000 1.210 21 A CA 1.792 53.648 52.037 -0.302 0.000 0.632 21 A CB -1.340 17.600 19.000 -0.100 0.000 0.843 21 A HN 0.452 nan 8.150 nan 0.000 0.448 22 G N -0.685 108.058 108.800 -0.094 0.000 2.503 22 G HA2 -0.342 3.575 3.960 -0.073 0.000 0.221 22 G HA3 -0.342 3.575 3.960 -0.073 0.000 0.221 22 G C 1.475 176.353 174.900 -0.036 0.000 1.131 22 G CA 1.387 46.465 45.100 -0.037 0.000 0.756 22 G HN 0.757 nan 8.290 nan 0.000 0.572 23 E N -0.762 119.381 120.200 -0.094 0.000 2.110 23 E HA -0.173 4.133 4.350 -0.073 0.000 0.193 23 E C 2.049 178.703 176.600 0.090 0.000 0.988 23 E CA 0.886 57.267 56.400 -0.032 0.000 0.804 23 E CB -0.184 29.477 29.700 -0.065 0.000 0.745 23 E HN 0.520 nan 8.360 nan 0.000 0.458 24 Y N 0.021 120.262 120.300 -0.099 0.000 2.286 24 Y HA 0.131 4.642 4.550 -0.063 0.000 0.293 24 Y C 2.536 178.393 175.900 -0.071 0.000 1.124 24 Y CA 0.798 58.818 58.100 -0.133 0.000 1.178 24 Y CB -1.183 37.166 38.460 -0.185 0.000 1.010 24 Y HN 0.149 nan 8.280 nan 0.000 0.536 25 G N 0.040 108.913 108.800 0.121 0.000 2.469 25 G HA2 -0.266 3.651 3.960 -0.073 0.000 0.219 25 G HA3 -0.266 3.651 3.960 -0.073 0.000 0.219 25 G C 1.954 176.867 174.900 0.020 0.000 1.150 25 G CA 1.438 46.574 45.100 0.061 0.000 0.763 25 G HN 0.451 nan 8.290 nan 0.000 0.561 26 A N 0.458 123.297 122.820 0.032 0.000 1.873 26 A HA 0.021 4.298 4.320 -0.073 0.000 0.215 26 A C 2.163 179.750 177.584 0.005 0.000 1.186 26 A CA 1.955 54.004 52.037 0.020 0.000 0.616 26 A CB -0.482 18.535 19.000 0.027 0.000 0.823 26 A HN 0.465 nan 8.150 nan 0.000 0.442 27 E N -0.102 120.122 120.200 0.040 0.000 2.051 27 E HA -0.149 4.158 4.350 -0.073 0.000 0.192 27 E C 2.176 178.761 176.600 -0.025 0.000 0.991 27 E CA 1.056 57.480 56.400 0.039 0.000 0.799 27 E CB -0.263 29.492 29.700 0.091 0.000 0.748 27 E HN 0.525 nan 8.360 nan 0.000 0.449 28 A N 1.122 123.917 122.820 -0.043 0.000 1.892 28 A HA -0.206 4.071 4.320 -0.073 0.000 0.218 28 A C 2.210 179.687 177.584 -0.179 0.000 1.188 28 A CA 1.456 53.437 52.037 -0.094 0.000 0.631 28 A CB -0.789 18.160 19.000 -0.084 0.000 0.822 28 A HN 0.308 nan 8.150 nan 0.000 0.447 29 L N -1.000 120.072 121.223 -0.252 0.000 1.989 29 L HA -0.238 4.058 4.340 -0.073 0.000 0.211 29 L C 2.727 179.155 176.870 -0.736 0.000 1.071 29 L CA 2.023 56.515 54.840 -0.581 0.000 0.749 29 L CB -0.611 41.128 42.059 -0.533 0.000 0.890 29 L HN 0.611 nan 8.230 nan 0.000 0.431 30 E N 0.401 120.407 120.200 -0.323 0.000 2.085 30 E HA -0.254 4.052 4.350 -0.073 0.000 0.194 30 E C 2.339 178.908 176.600 -0.050 0.000 0.994 30 E CA 1.254 57.598 56.400 -0.093 0.000 0.801 30 E CB 0.081 29.813 29.700 0.053 0.000 0.743 30 E HN 0.365 nan 8.360 nan 0.000 0.453 31 R N -0.371 120.088 120.500 -0.069 0.000 2.120 31 R HA -0.074 4.223 4.340 -0.073 0.000 0.234 31 R C 2.434 178.744 176.300 0.017 0.000 1.123 31 R CA 1.733 57.817 56.100 -0.026 0.000 0.975 31 R CB -0.255 30.025 30.300 -0.034 0.000 0.866 31 R HN 0.184 nan 8.270 nan 0.000 0.446 32 T N 0.787 115.315 114.554 -0.044 0.000 2.737 32 T HA -0.075 4.232 4.350 -0.073 0.000 0.265 32 T C 1.362 176.180 174.700 0.197 0.000 1.038 32 T CA 1.122 63.279 62.100 0.095 0.000 1.144 32 T CB -0.211 68.593 68.868 -0.106 0.000 0.866 32 T HN 0.044 nan 8.240 nan 0.000 0.434 33 F N 0.812 120.810 119.950 0.080 0.000 2.216 33 F HA -0.026 4.458 4.527 -0.071 0.000 0.300 33 F C 2.727 178.547 175.800 0.033 0.000 1.085 33 F CA -0.617 57.413 58.000 0.050 0.000 1.326 33 F CB -1.422 37.571 39.000 -0.011 0.000 1.027 33 F HN 0.277 nan 8.300 nan 0.000 0.497 34 C N -0.810 118.598 119.300 0.180 0.000 2.544 34 C HA -0.032 4.384 4.460 -0.073 0.000 0.280 34 C C 2.942 177.898 174.990 -0.056 0.000 1.295 34 C CA 1.362 60.416 59.018 0.060 0.000 1.702 34 C CB -1.106 26.654 27.740 0.033 0.000 2.090 34 C HN 0.371 nan 8.230 nan 0.000 0.493 35 S N -0.240 115.372 115.700 -0.146 0.000 2.436 35 S HA 0.157 4.583 4.470 -0.073 0.000 0.228 35 S C 0.172 174.266 174.600 -0.844 0.000 1.014 35 S CA 0.706 58.599 58.200 -0.511 0.000 0.950 35 S CB -0.198 62.597 63.200 -0.676 0.000 0.784 35 S HN 0.601 nan 8.310 nan 0.000 0.504 36 F N 0.774 120.667 119.950 -0.094 0.000 2.660 36 F HA 0.402 4.886 4.527 -0.072 0.000 0.352 36 F C -2.372 173.433 175.800 0.008 0.000 1.257 36 F CA -2.339 55.551 58.000 -0.182 0.000 1.200 36 F CB 1.155 39.887 39.000 -0.445 0.000 1.473 36 F HN -0.078 nan 8.300 nan 0.000 0.561 37 P HA -0.178 nan 4.420 nan 0.000 0.218 37 P C 1.807 179.198 177.300 0.151 0.000 1.146 37 P CA 1.642 64.813 63.100 0.118 0.000 0.813 37 P CB -0.026 31.702 31.700 0.047 0.000 0.778 38 T N -4.331 110.333 114.554 0.185 0.000 3.035 38 T HA -0.096 4.211 4.350 -0.073 0.000 0.268 38 T C 1.604 176.460 174.700 0.261 0.000 1.109 38 T CA 1.597 63.809 62.100 0.187 0.000 1.119 38 T CB -1.540 67.448 68.868 0.200 0.000 0.900 38 T HN 0.205 nan 8.240 nan 0.000 0.503 39 T N -0.131 114.653 114.554 0.384 0.000 2.995 39 T HA 0.104 4.411 4.350 -0.073 0.000 0.269 39 T C 1.822 176.814 174.700 0.487 0.000 1.091 39 T CA 0.426 62.847 62.100 0.535 0.000 1.128 39 T CB -0.390 68.821 68.868 0.572 0.000 0.891 39 T HN 0.392 nan 8.240 nan 0.000 0.492 40 K N 1.386 121.930 120.400 0.240 0.000 2.280 40 K HA -0.083 4.193 4.320 -0.073 0.000 0.202 40 K C 2.580 179.181 176.600 0.000 0.000 1.047 40 K CA 1.616 57.878 56.287 -0.042 0.000 0.942 40 K CB -0.482 31.960 32.500 -0.098 0.000 0.739 40 K HN 0.698 nan 8.250 nan 0.000 0.457 41 T N -2.059 112.490 114.554 -0.008 0.000 3.007 41 T HA -0.133 4.174 4.350 -0.073 0.000 0.270 41 T C 1.511 176.064 174.700 -0.245 0.000 1.107 41 T CA 0.804 62.814 62.100 -0.151 0.000 1.118 41 T CB -0.255 68.465 68.868 -0.247 0.000 0.889 41 T HN 0.159 nan 8.240 nan 0.000 0.506 42 Y N 0.133 120.430 120.300 -0.004 0.000 2.523 42 Y HA 0.405 4.911 4.550 -0.074 0.000 0.279 42 Y C 0.506 176.131 175.900 -0.459 0.000 1.139 42 Y CA -0.689 57.290 58.100 -0.201 0.000 1.296 42 Y CB 0.094 38.414 38.460 -0.233 0.000 1.045 42 Y HN 0.274 nan 8.280 nan 0.000 0.538 43 F N 0.673 120.558 119.950 -0.109 0.000 2.597 43 F HA 0.334 4.819 4.527 -0.070 0.000 0.336 43 F C -1.782 173.955 175.800 -0.104 0.000 1.432 43 F CA -1.984 55.840 58.000 -0.294 0.000 1.120 43 F CB 0.682 39.176 39.000 -0.843 0.000 1.253 43 F HN -0.115 nan 8.300 nan 0.000 0.546 44 P HA -0.188 nan 4.420 nan 0.000 0.221 44 P C 1.142 178.578 177.300 0.226 0.000 1.150 44 P CA 1.515 64.704 63.100 0.148 0.000 0.800 44 P CB -0.121 31.629 31.700 0.083 0.000 0.787 45 H N -2.268 116.895 119.070 0.155 0.000 2.543 45 H HA 0.221 4.734 4.556 -0.072 0.000 0.269 45 H C -0.016 175.473 175.328 0.269 0.000 1.005 45 H CA -0.664 55.492 56.048 0.180 0.000 1.146 45 H CB -1.334 28.527 29.762 0.165 0.000 1.353 45 H HN 0.112 nan 8.280 nan 0.000 0.595 46 F N 1.824 121.625 119.950 -0.249 0.000 2.422 46 F HA 0.168 4.650 4.527 -0.074 0.000 0.333 46 F C 0.475 176.199 175.800 -0.127 0.000 1.095 46 F CA -1.318 56.543 58.000 -0.231 0.000 1.038 46 F CB 1.388 40.236 39.000 -0.252 0.000 1.156 46 F HN 0.001 nan 8.300 nan 0.000 0.483 47 D N 4.262 124.631 120.400 -0.051 0.000 2.343 47 D HA 0.148 4.745 4.640 -0.073 0.000 0.255 47 D C -0.104 176.207 176.300 0.017 0.000 1.187 47 D CA 0.283 54.267 54.000 -0.028 0.000 0.875 47 D CB 0.760 41.522 40.800 -0.064 0.000 1.136 47 D HN 0.501 nan 8.370 nan 0.000 0.469 48 L N 2.794 124.026 121.223 0.015 0.000 3.066 48 L HA 0.152 4.448 4.340 -0.073 0.000 0.265 48 L C 0.496 177.401 176.870 0.059 0.000 1.232 48 L CA -0.399 54.452 54.840 0.020 0.000 1.031 48 L CB 0.073 42.069 42.059 -0.105 0.000 1.379 48 L HN 0.293 nan 8.230 nan 0.000 0.563 49 S N -2.108 113.622 115.700 0.050 0.000 2.592 49 S HA 0.163 4.589 4.470 -0.073 0.000 0.271 49 S C -0.079 174.577 174.600 0.093 0.000 1.326 49 S CA -0.534 57.707 58.200 0.068 0.000 1.024 49 S CB 0.862 64.088 63.200 0.043 0.000 0.921 49 S HN 0.319 nan 8.310 nan 0.000 0.527 50 H N 0.635 119.728 119.070 0.040 0.000 3.034 50 H HA 0.392 4.907 4.556 -0.069 0.000 0.324 50 H C 1.511 176.858 175.328 0.032 0.000 1.015 50 H CA 1.688 57.759 56.048 0.039 0.000 1.429 50 H CB -0.254 29.524 29.762 0.028 0.000 1.429 50 H HN 1.068 nan 8.280 nan 0.000 0.585 51 G N 2.761 111.230 108.800 -0.551 0.000 2.258 51 G HA2 -0.333 3.583 3.960 -0.073 0.000 0.233 51 G HA3 -0.333 3.583 3.960 -0.073 0.000 0.233 51 G C 0.553 175.364 174.900 -0.148 0.000 1.006 51 G CA 0.260 45.146 45.100 -0.357 0.000 0.620 51 G HN 0.987 nan 8.290 nan 0.000 0.511 52 S N 1.178 116.827 115.700 -0.085 0.000 3.545 52 S HA 0.231 4.658 4.470 -0.073 0.000 0.421 52 S C 1.979 176.552 174.600 -0.045 0.000 1.160 52 S CA 1.043 59.218 58.200 -0.043 0.000 1.002 52 S CB 0.225 63.426 63.200 0.001 0.000 0.703 52 S HN 1.868 nan 8.310 nan 0.000 0.505 53 A N 4.840 127.629 122.820 -0.053 0.000 1.978 53 A HA -0.173 4.104 4.320 -0.073 0.000 0.220 53 A C 2.152 179.707 177.584 -0.048 0.000 1.170 53 A CA 1.852 53.861 52.037 -0.047 0.000 0.636 53 A CB -0.587 18.382 19.000 -0.051 0.000 0.810 53 A HN 0.931 nan 8.150 nan 0.000 0.448 54 Q N -0.735 119.004 119.800 -0.102 0.000 2.123 54 Q HA -0.075 4.221 4.340 -0.073 0.000 0.199 54 Q C 2.031 178.022 176.000 -0.015 0.000 0.966 54 Q CA 1.478 57.151 55.803 -0.216 0.000 0.845 54 Q CB -0.079 28.356 28.738 -0.506 0.000 0.907 54 Q HN 0.504 nan 8.270 nan 0.000 0.439 55 V N 1.032 121.008 119.914 0.104 0.000 2.453 55 V HA -0.221 3.855 4.120 -0.073 0.000 0.247 55 V C 2.071 178.264 176.094 0.164 0.000 1.048 55 V CA 1.483 63.931 62.300 0.247 0.000 1.049 55 V CB -0.387 31.568 31.823 0.220 0.000 0.672 55 V HN 0.277 nan 8.190 nan 0.000 0.457 56 K N 0.647 121.092 120.400 0.074 0.000 2.032 56 K HA -0.202 4.075 4.320 -0.073 0.000 0.209 56 K C 2.338 178.981 176.600 0.071 0.000 1.048 56 K CA 1.701 58.016 56.287 0.046 0.000 0.927 56 K CB -0.519 31.984 32.500 0.004 0.000 0.712 56 K HN 0.469 nan 8.250 nan 0.000 0.441 57 A N 0.992 123.861 122.820 0.083 0.000 1.902 57 A HA -0.233 4.043 4.320 -0.073 0.000 0.217 57 A C 2.008 179.690 177.584 0.163 0.000 1.181 57 A CA 1.956 54.050 52.037 0.096 0.000 0.623 57 A CB -0.759 18.283 19.000 0.071 0.000 0.818 57 A HN 0.418 nan 8.150 nan 0.000 0.443 58 H N -0.674 118.501 119.070 0.175 0.000 2.395 58 H HA 0.073 4.584 4.556 -0.074 0.000 0.299 58 H C 2.160 177.581 175.328 0.154 0.000 1.070 58 H CA 1.524 57.717 56.048 0.241 0.000 1.356 58 H CB -0.502 29.514 29.762 0.423 0.000 1.401 58 H HN 0.349 nan 8.280 nan 0.000 0.524 59 G N 0.000 108.887 108.800 0.145 0.000 2.505 59 G HA2 -0.401 3.515 3.960 -0.073 0.000 0.220 59 G HA3 -0.401 3.515 3.960 -0.073 0.000 0.220 59 G C 1.697 176.605 174.900 0.013 0.000 1.145 59 G CA 1.183 46.313 45.100 0.051 0.000 0.761 59 G HN 0.430 nan 8.290 nan 0.000 0.571 60 Q N 0.500 120.312 119.800 0.019 0.000 2.079 60 Q HA 0.006 4.303 4.340 -0.073 0.000 0.200 60 Q C 2.507 178.512 176.000 0.008 0.000 0.974 60 Q CA 1.680 57.492 55.803 0.014 0.000 0.840 60 Q CB -0.246 28.503 28.738 0.018 0.000 0.898 60 Q HN 0.492 nan 8.270 nan 0.000 0.430 61 K N -0.896 119.487 120.400 -0.029 0.000 2.097 61 K HA -0.084 4.193 4.320 -0.073 0.000 0.206 61 K C 1.972 178.541 176.600 -0.051 0.000 1.049 61 K CA 1.404 57.665 56.287 -0.044 0.000 0.933 61 K CB -0.036 32.412 32.500 -0.085 0.000 0.717 61 K HN 0.092 nan 8.250 nan 0.000 0.442 62 V N 1.209 121.057 119.914 -0.109 0.000 2.379 62 V HA -0.202 3.874 4.120 -0.073 0.000 0.245 62 V C 2.341 178.476 176.094 0.069 0.000 1.044 62 V CA 1.833 64.109 62.300 -0.040 0.000 1.036 62 V CB -0.598 31.189 31.823 -0.062 0.000 0.664 62 V HN 0.319 nan 8.190 nan 0.000 0.453 63 A N 0.347 123.222 122.820 0.092 0.000 1.873 63 A HA -0.302 3.974 4.320 -0.073 0.000 0.218 63 A C 1.974 179.688 177.584 0.217 0.000 1.193 63 A CA 2.311 54.463 52.037 0.191 0.000 0.629 63 A CB -0.822 18.252 19.000 0.124 0.000 0.826 63 A HN 0.521 nan 8.150 nan 0.000 0.447 64 D N -0.200 120.278 120.400 0.130 0.000 2.182 64 D HA -0.053 4.543 4.640 -0.073 0.000 0.201 64 D C 2.010 178.378 176.300 0.113 0.000 0.986 64 D CA 1.553 55.624 54.000 0.118 0.000 0.847 64 D CB -0.294 40.549 40.800 0.072 0.000 0.942 64 D HN 0.472 nan 8.370 nan 0.000 0.467 65 A N -0.309 122.568 122.820 0.096 0.000 2.081 65 A HA 0.086 4.362 4.320 -0.073 0.000 0.214 65 A C 2.202 179.836 177.584 0.083 0.000 1.158 65 A CA 0.219 52.299 52.037 0.072 0.000 0.724 65 A CB -0.281 18.750 19.000 0.052 0.000 0.826 65 A HN 0.170 nan 8.150 nan 0.000 0.463 66 L N -0.890 120.413 121.223 0.133 0.000 2.131 66 L HA -0.080 4.217 4.340 -0.073 0.000 0.206 66 L C 2.651 179.526 176.870 0.008 0.000 1.087 66 L CA 1.455 56.378 54.840 0.138 0.000 0.767 66 L CB -0.614 41.619 42.059 0.290 0.000 0.917 66 L HN 0.285 nan 8.230 nan 0.000 0.441 67 T N -1.016 113.616 114.554 0.129 0.000 2.708 67 T HA -0.288 4.018 4.350 -0.073 0.000 0.266 67 T C 1.817 176.542 174.700 0.043 0.000 1.037 67 T CA 1.382 63.530 62.100 0.079 0.000 1.146 67 T CB -0.190 68.850 68.868 0.287 0.000 0.865 67 T HN 0.321 nan 8.240 nan 0.000 0.435 68 Q N 0.416 120.274 119.800 0.097 0.000 2.197 68 Q HA -0.157 4.140 4.340 -0.073 0.000 0.207 68 Q C 2.259 178.365 176.000 0.177 0.000 0.984 68 Q CA 1.540 57.422 55.803 0.131 0.000 0.869 68 Q CB -0.211 28.570 28.738 0.071 0.000 0.906 68 Q HN 0.580 nan 8.270 nan 0.000 0.426 69 A N -0.691 122.199 122.820 0.117 0.000 2.021 69 A HA 0.002 4.279 4.320 -0.073 0.000 0.216 69 A C 2.042 179.756 177.584 0.217 0.000 1.163 69 A CA 0.595 52.739 52.037 0.178 0.000 0.676 69 A CB -0.112 18.972 19.000 0.140 0.000 0.818 69 A HN 0.263 nan 8.150 nan 0.000 0.453 70 V N -0.261 119.631 119.914 -0.036 0.000 2.594 70 V HA -0.207 3.870 4.120 -0.073 0.000 0.253 70 V C 2.602 178.589 176.094 -0.177 0.000 1.069 70 V CA 1.848 63.944 62.300 -0.341 0.000 1.082 70 V CB -0.676 30.762 31.823 -0.640 0.000 0.680 70 V HN 0.586 nan 8.190 nan 0.000 0.469 71 A N -2.452 120.320 122.820 -0.080 0.000 2.348 71 A HA 0.108 4.385 4.320 -0.073 0.000 0.224 71 A C 1.191 178.528 177.584 -0.412 0.000 1.227 71 A CA 0.155 52.075 52.037 -0.194 0.000 0.885 71 A CB -0.105 18.797 19.000 -0.163 0.000 0.933 71 A HN 0.655 nan 8.150 nan 0.000 0.506 72 H N -1.128 117.937 119.070 -0.009 0.000 2.651 72 H HA 0.271 4.783 4.556 -0.073 0.000 0.241 72 H C 0.613 175.952 175.328 0.019 0.000 1.225 72 H CA -0.189 55.861 56.048 0.003 0.000 0.942 72 H CB 0.135 29.899 29.762 0.004 0.000 1.996 72 H HN 0.412 nan 8.280 nan 0.000 0.600 73 M N -0.192 119.449 119.600 0.068 0.000 2.557 73 M HA -0.068 4.368 4.480 -0.073 0.000 0.259 73 M C 0.806 177.137 176.300 0.051 0.000 1.086 73 M CA 1.220 56.573 55.300 0.087 0.000 1.096 73 M CB 0.212 32.838 32.600 0.044 0.000 1.424 73 M HN 0.156 nan 8.290 nan 0.000 0.488 74 D N -0.505 119.914 120.400 0.032 0.000 2.355 74 D HA 0.003 4.599 4.640 -0.073 0.000 0.206 74 D C 0.057 176.374 176.300 0.028 0.000 1.010 74 D CA 0.787 54.799 54.000 0.019 0.000 0.875 74 D CB 0.432 41.233 40.800 0.002 0.000 0.966 74 D HN 0.182 nan 8.370 nan 0.000 0.512 75 D N 0.601 121.034 120.400 0.055 0.000 2.656 75 D HA 0.173 4.770 4.640 -0.073 0.000 0.303 75 D C 1.407 177.735 176.300 0.047 0.000 1.199 75 D CA -0.186 53.840 54.000 0.045 0.000 0.797 75 D CB 0.221 41.047 40.800 0.043 0.000 1.170 75 D HN -0.075 nan 8.370 nan 0.000 0.509 76 L N 0.800 122.043 121.223 0.032 0.000 2.079 76 L HA -0.057 4.240 4.340 -0.073 0.000 0.210 76 L C -0.617 176.230 176.870 -0.038 0.000 1.081 76 L CA 1.252 56.094 54.840 0.003 0.000 0.752 76 L CB -1.110 40.937 42.059 -0.019 0.000 0.896 76 L HN 0.214 nan 8.230 nan 0.000 0.433 77 P HA -0.149 nan 4.420 nan 0.000 0.223 77 P C 1.576 178.846 177.300 -0.050 0.000 1.144 77 P CA 1.338 64.405 63.100 -0.056 0.000 0.783 77 P CB 0.037 31.706 31.700 -0.052 0.000 0.771 78 T N -1.717 112.813 114.554 -0.041 0.000 2.939 78 T HA 0.121 4.428 4.350 -0.073 0.000 0.254 78 T C 1.740 176.390 174.700 -0.084 0.000 1.041 78 T CA 0.981 63.052 62.100 -0.049 0.000 1.142 78 T CB -0.514 68.337 68.868 -0.029 0.000 0.874 78 T HN -0.059 nan 8.240 nan 0.000 0.452 79 A N 1.375 124.126 122.820 -0.115 0.000 1.968 79 A HA 0.139 4.415 4.320 -0.073 0.000 0.217 79 A C 1.857 179.369 177.584 -0.120 0.000 1.169 79 A CA 0.972 52.887 52.037 -0.203 0.000 0.638 79 A CB -0.235 18.598 19.000 -0.279 0.000 0.812 79 A HN 0.482 nan 8.150 nan 0.000 0.446 80 M N 0.650 120.203 119.600 -0.080 0.000 2.475 80 M HA 0.111 4.547 4.480 -0.073 0.000 0.261 80 M C 1.381 177.657 176.300 -0.040 0.000 1.177 80 M CA 0.542 55.808 55.300 -0.057 0.000 0.979 80 M CB -0.859 31.698 32.600 -0.072 0.000 1.482 80 M HN 0.425 nan 8.290 nan 0.000 0.484 81 S N 1.690 117.365 115.700 -0.042 0.000 2.348 81 S HA -0.119 4.307 4.470 -0.073 0.000 0.221 81 S C 2.178 176.777 174.600 -0.003 0.000 1.033 81 S CA 1.440 59.622 58.200 -0.031 0.000 1.010 81 S CB -0.567 62.612 63.200 -0.035 0.000 0.891 81 S HN 0.560 nan 8.310 nan 0.000 0.442 82 A N 1.823 124.649 122.820 0.010 0.000 1.908 82 A HA 0.037 4.314 4.320 -0.073 0.000 0.218 82 A C 2.254 179.884 177.584 0.076 0.000 1.181 82 A CA 1.340 53.399 52.037 0.037 0.000 0.627 82 A CB -0.882 18.139 19.000 0.035 0.000 0.818 82 A HN 0.480 nan 8.150 nan 0.000 0.445 83 L N -0.427 120.849 121.223 0.089 0.000 2.201 83 L HA -0.124 4.172 4.340 -0.073 0.000 0.212 83 L C 2.748 179.740 176.870 0.204 0.000 1.105 83 L CA 1.146 56.094 54.840 0.180 0.000 0.775 83 L CB -0.316 41.816 42.059 0.122 0.000 0.913 83 L HN 0.353 nan 8.230 nan 0.000 0.440 84 S N -0.089 115.652 115.700 0.069 0.000 2.356 84 S HA -0.169 4.258 4.470 -0.073 0.000 0.223 84 S C 1.463 176.102 174.600 0.065 0.000 1.032 84 S CA 1.450 59.658 58.200 0.014 0.000 1.005 84 S CB -0.257 62.910 63.200 -0.056 0.000 0.867 84 S HN 0.496 nan 8.310 nan 0.000 0.449 85 D N 1.481 121.929 120.400 0.080 0.000 2.117 85 D HA -0.068 4.528 4.640 -0.073 0.000 0.197 85 D C 1.939 178.347 176.300 0.180 0.000 0.987 85 D CA 0.559 54.635 54.000 0.127 0.000 0.829 85 D CB -0.622 40.244 40.800 0.111 0.000 0.961 85 D HN 0.212 nan 8.370 nan 0.000 0.460 86 L N 0.428 121.737 121.223 0.144 0.000 2.012 86 L HA -0.204 4.093 4.340 -0.073 0.000 0.210 86 L C 2.097 178.945 176.870 -0.037 0.000 1.073 86 L CA 1.937 56.802 54.840 0.041 0.000 0.748 86 L CB -0.353 41.700 42.059 -0.011 0.000 0.891 86 L HN 0.038 nan 8.230 nan 0.000 0.431 87 H N -1.799 117.323 119.070 0.088 0.000 2.465 87 H HA 0.232 4.745 4.556 -0.073 0.000 0.289 87 H C 2.004 177.404 175.328 0.119 0.000 1.022 87 H CA 0.942 57.061 56.048 0.118 0.000 1.340 87 H CB -0.136 29.778 29.762 0.254 0.000 1.437 87 H HN 0.421 nan 8.280 nan 0.000 0.539 88 A N -0.434 122.510 122.820 0.208 0.000 1.975 88 A HA -0.057 4.219 4.320 -0.073 0.000 0.215 88 A C 1.800 179.540 177.584 0.260 0.000 1.170 88 A CA 1.242 53.382 52.037 0.173 0.000 0.656 88 A CB -0.237 18.749 19.000 -0.023 0.000 0.821 88 A HN 0.535 nan 8.150 nan 0.000 0.449 89 Y N -0.628 119.718 120.300 0.076 0.000 2.701 89 Y HA 0.252 4.759 4.550 -0.073 0.000 0.275 89 Y C 1.951 177.874 175.900 0.038 0.000 1.133 89 Y CA 0.987 59.125 58.100 0.062 0.000 1.241 89 Y CB 0.001 38.486 38.460 0.042 0.000 1.389 89 Y HN 0.113 nan 8.280 nan 0.000 0.486 90 K N 0.542 120.827 120.400 -0.191 0.000 2.062 90 K HA 0.019 4.295 4.320 -0.073 0.000 0.205 90 K C 1.330 177.822 176.600 -0.180 0.000 1.051 90 K CA 2.019 58.134 56.287 -0.286 0.000 0.941 90 K CB -0.156 32.263 32.500 -0.135 0.000 0.719 90 K HN 0.475 nan 8.250 nan 0.000 0.440 91 L N 0.006 121.168 121.223 -0.101 0.000 2.515 91 L HA 0.199 4.496 4.340 -0.073 0.000 0.223 91 L C 0.109 176.998 176.870 0.031 0.000 1.079 91 L CA -0.369 54.427 54.840 -0.073 0.000 0.857 91 L CB 0.206 42.171 42.059 -0.156 0.000 1.050 91 L HN 0.106 nan 8.230 nan 0.000 0.476 92 R N 0.849 121.385 120.500 0.060 0.000 3.225 92 R HA -0.135 4.162 4.340 -0.073 0.000 0.245 92 R C -0.601 175.808 176.300 0.182 0.000 0.928 92 R CA 0.192 56.373 56.100 0.136 0.000 0.632 92 R CB -2.646 27.718 30.300 0.106 0.000 1.038 92 R HN 0.092 nan 8.270 nan 0.000 0.461 93 V N 1.018 120.984 119.914 0.086 0.000 2.479 93 V HA -0.018 4.059 4.120 -0.073 0.000 0.281 93 V C 1.207 177.397 176.094 0.160 0.000 1.031 93 V CA -0.169 62.057 62.300 -0.122 0.000 1.038 93 V CB 0.962 32.665 31.823 -0.201 0.000 0.981 93 V HN 0.220 nan 8.190 nan 0.000 0.478 94 D N 6.400 126.894 120.400 0.156 0.000 2.455 94 D HA 0.123 4.720 4.640 -0.073 0.000 0.241 94 D C -1.407 175.013 176.300 0.200 0.000 1.138 94 D CA -1.013 53.086 54.000 0.164 0.000 0.877 94 D CB 1.358 42.243 40.800 0.142 0.000 1.187 94 D HN 0.303 nan 8.370 nan 0.000 0.451 95 P HA -0.209 nan 4.420 nan 0.000 0.218 95 P C 1.359 178.698 177.300 0.064 0.000 1.146 95 P CA 0.981 64.171 63.100 0.150 0.000 0.820 95 P CB -0.043 31.702 31.700 0.076 0.000 0.778 96 V N -2.578 117.287 119.914 -0.082 0.000 2.407 96 V HA -0.222 3.855 4.120 -0.073 0.000 0.248 96 V C 1.890 177.528 176.094 -0.760 0.000 1.055 96 V CA 1.920 63.990 62.300 -0.384 0.000 1.049 96 V CB -1.519 30.075 31.823 -0.382 0.000 0.662 96 V HN 0.083 nan 8.190 nan 0.000 0.455 97 N N 0.343 118.788 118.700 -0.425 0.000 2.223 97 N HA -0.124 4.572 4.740 -0.073 0.000 0.185 97 N C 1.699 177.042 175.510 -0.278 0.000 1.016 97 N CA 2.024 54.883 53.050 -0.319 0.000 0.863 97 N CB -0.424 38.002 38.487 -0.102 0.000 0.983 97 N HN 0.598 nan 8.380 nan 0.000 0.429 98 F N 1.886 121.709 119.950 -0.211 0.000 2.186 98 F HA -0.054 4.430 4.527 -0.072 0.000 0.299 98 F C 2.364 178.083 175.800 -0.135 0.000 1.090 98 F CA 1.035 58.950 58.000 -0.141 0.000 1.307 98 F CB -0.071 38.854 39.000 -0.124 0.000 1.019 98 F HN -0.071 nan 8.300 nan 0.000 0.489 99 K N -0.597 119.777 120.400 -0.044 0.000 2.097 99 K HA -0.166 4.110 4.320 -0.073 0.000 0.206 99 K C 1.897 178.497 176.600 0.000 0.000 1.049 99 K CA 1.319 57.571 56.287 -0.058 0.000 0.933 99 K CB -0.388 32.012 32.500 -0.167 0.000 0.717 99 K HN 0.142 nan 8.250 nan 0.000 0.442 100 F N 0.879 120.676 119.950 -0.255 0.000 2.113 100 F HA -0.133 4.351 4.527 -0.071 0.000 0.297 100 F C 2.215 177.867 175.800 -0.247 0.000 1.103 100 F CA 0.503 58.166 58.000 -0.562 0.000 1.248 100 F CB -1.075 37.483 39.000 -0.735 0.000 0.999 100 F HN -0.041 nan 8.300 nan 0.000 0.475 101 L N -0.190 121.042 121.223 0.015 0.000 2.027 101 L HA -0.153 4.143 4.340 -0.073 0.000 0.206 101 L C 2.418 179.237 176.870 -0.086 0.000 1.074 101 L CA 1.750 56.554 54.840 -0.059 0.000 0.745 101 L CB -1.211 40.761 42.059 -0.145 0.000 0.898 101 L HN -0.010 nan 8.230 nan 0.000 0.433 102 S N -1.155 114.511 115.700 -0.056 0.000 2.365 102 S HA -0.317 4.109 4.470 -0.073 0.000 0.225 102 S C 1.967 176.628 174.600 0.102 0.000 1.039 102 S CA 1.623 59.786 58.200 -0.061 0.000 1.033 102 S CB -0.704 62.581 63.200 0.142 0.000 0.887 102 S HN 0.762 nan 8.310 nan 0.000 0.447 103 H N 0.625 119.754 119.070 0.098 0.000 2.319 103 H HA -0.077 4.436 4.556 -0.072 0.000 0.299 103 H C 2.120 177.526 175.328 0.130 0.000 1.092 103 H CA 1.771 57.917 56.048 0.163 0.000 1.302 103 H CB -0.798 29.072 29.762 0.179 0.000 1.373 103 H HN 0.401 nan 8.280 nan 0.000 0.497 104 C N 0.094 119.360 119.300 -0.057 0.000 2.432 104 C HA -0.014 4.403 4.460 -0.073 0.000 0.280 104 C C 2.969 177.875 174.990 -0.141 0.000 1.353 104 C CA 0.600 59.542 59.018 -0.127 0.000 1.766 104 C CB -1.167 26.572 27.740 -0.002 0.000 1.924 104 C HN 0.536 nan 8.230 nan 0.000 0.509 105 L N 0.274 121.409 121.223 -0.146 0.000 2.079 105 L HA -0.177 4.120 4.340 -0.073 0.000 0.210 105 L C 2.574 179.463 176.870 0.032 0.000 1.081 105 L CA 1.406 56.157 54.840 -0.147 0.000 0.752 105 L CB -0.503 41.228 42.059 -0.546 0.000 0.896 105 L HN 0.383 nan 8.230 nan 0.000 0.433 106 L N -1.332 119.954 121.223 0.105 0.000 2.027 106 L HA -0.197 4.099 4.340 -0.073 0.000 0.206 106 L C 2.544 179.263 176.870 -0.251 0.000 1.074 106 L CA 0.895 55.814 54.840 0.132 0.000 0.745 106 L CB -0.560 41.665 42.059 0.277 0.000 0.898 106 L HN 0.058 nan 8.230 nan 0.000 0.433 107 V N -0.242 119.492 119.914 -0.300 0.000 2.287 107 V HA -0.307 3.769 4.120 -0.073 0.000 0.248 107 V C 2.583 178.498 176.094 -0.298 0.000 1.053 107 V CA 2.450 64.549 62.300 -0.335 0.000 1.027 107 V CB -0.783 30.858 31.823 -0.303 0.000 0.646 107 V HN 0.509 nan 8.190 nan 0.000 0.447 108 T N 0.306 114.731 114.554 -0.215 0.000 2.746 108 T HA -0.122 4.184 4.350 -0.073 0.000 0.267 108 T C 1.831 176.397 174.700 -0.223 0.000 1.039 108 T CA 1.500 63.501 62.100 -0.166 0.000 1.142 108 T CB -0.243 68.538 68.868 -0.144 0.000 0.866 108 T HN 0.318 nan 8.240 nan 0.000 0.444 109 L N 0.511 121.583 121.223 -0.250 0.000 2.131 109 L HA 0.086 4.382 4.340 -0.073 0.000 0.206 109 L C 3.088 179.748 176.870 -0.349 0.000 1.087 109 L CA 0.849 55.567 54.840 -0.202 0.000 0.767 109 L CB -0.692 41.376 42.059 0.015 0.000 0.917 109 L HN 0.229 nan 8.230 nan 0.000 0.441 110 A N -0.430 121.904 122.820 -0.810 0.000 1.908 110 A HA -0.236 4.041 4.320 -0.073 0.000 0.218 110 A C 2.406 179.727 177.584 -0.438 0.000 1.181 110 A CA 1.941 53.401 52.037 -0.962 0.000 0.627 110 A CB -1.138 17.151 19.000 -1.185 0.000 0.818 110 A HN 0.526 nan 8.150 nan 0.000 0.445 111 C N -1.618 117.450 119.300 -0.386 0.000 2.446 111 C HA -0.055 4.361 4.460 -0.073 0.000 0.277 111 C C 2.541 177.265 174.990 -0.444 0.000 1.275 111 C CA 1.020 59.811 59.018 -0.378 0.000 1.727 111 C CB -1.406 26.084 27.740 -0.417 0.000 2.010 111 C HN 0.657 nan 8.230 nan 0.000 0.486 112 H N -1.915 116.929 119.070 -0.377 0.000 2.516 112 H HA 0.093 4.622 4.556 -0.046 0.000 0.284 112 H C 0.363 175.339 175.328 -0.587 0.000 0.999 112 H CA 0.869 56.627 56.048 -0.483 0.000 1.303 112 H CB 0.083 29.433 29.762 -0.687 0.000 1.452 112 H HN 0.570 nan 8.280 nan 0.000 0.530 113 H N 0.815 119.846 119.070 -0.065 0.000 2.386 113 H HA 0.134 4.650 4.556 -0.067 0.000 0.232 113 H C -1.760 173.581 175.328 0.021 0.000 1.416 113 H CA -1.500 54.545 56.048 -0.005 0.000 1.285 113 H CB 1.327 31.109 29.762 0.033 0.000 1.625 113 H HN 0.302 nan 8.280 nan 0.000 0.521 114 P HA -0.130 nan 4.420 nan 0.000 0.216 114 P C 1.599 178.974 177.300 0.126 0.000 1.153 114 P CA 1.125 64.263 63.100 0.062 0.000 0.848 114 P CB 0.381 32.075 31.700 -0.010 0.000 0.787 115 A N 0.725 123.603 122.820 0.098 0.000 1.940 115 A HA -0.184 4.092 4.320 -0.073 0.000 0.219 115 A C 2.186 179.841 177.584 0.119 0.000 1.176 115 A CA 1.529 53.622 52.037 0.094 0.000 0.631 115 A CB -1.008 18.035 19.000 0.071 0.000 0.814 115 A HN 0.100 nan 8.150 nan 0.000 0.446 116 E N -1.289 119.006 120.200 0.160 0.000 2.274 116 E HA -0.060 4.246 4.350 -0.073 0.000 0.194 116 E C 0.232 176.940 176.600 0.179 0.000 0.996 116 E CA 0.318 56.810 56.400 0.152 0.000 0.840 116 E CB -0.214 29.581 29.700 0.158 0.000 0.772 116 E HN 0.610 nan 8.360 nan 0.000 0.491 117 F N 3.093 123.076 119.950 0.055 0.000 2.752 117 F HA 0.053 4.544 4.527 -0.060 0.000 0.332 117 F C 0.530 176.365 175.800 0.059 0.000 1.188 117 F CA -0.478 57.551 58.000 0.048 0.000 1.296 117 F CB -0.378 38.633 39.000 0.018 0.000 1.526 117 F HN -0.253 nan 8.300 nan 0.000 0.576 118 T N -0.088 114.448 114.554 -0.030 0.000 2.802 118 T HA 0.138 4.445 4.350 -0.073 0.000 0.305 118 T C -1.457 173.163 174.700 -0.133 0.000 1.053 118 T CA -1.328 60.745 62.100 -0.044 0.000 1.058 118 T CB 0.951 69.810 68.868 -0.015 0.000 0.988 118 T HN 0.103 nan 8.240 nan 0.000 0.539 119 P HA -0.103 nan 4.420 nan 0.000 0.216 119 P C 1.641 178.880 177.300 -0.100 0.000 1.150 119 P CA 1.677 64.741 63.100 -0.061 0.000 0.843 119 P CB -0.318 31.367 31.700 -0.026 0.000 0.787 120 A N -0.923 121.848 122.820 -0.081 0.000 1.930 120 A HA -0.122 4.154 4.320 -0.073 0.000 0.217 120 A C 2.302 179.832 177.584 -0.090 0.000 1.175 120 A CA 1.611 53.602 52.037 -0.076 0.000 0.627 120 A CB -1.542 17.427 19.000 -0.051 0.000 0.815 120 A HN 0.049 nan 8.150 nan 0.000 0.443 121 V N -0.642 119.204 119.914 -0.113 0.000 2.453 121 V HA -0.251 3.825 4.120 -0.073 0.000 0.247 121 V C 2.329 178.320 176.094 -0.172 0.000 1.048 121 V CA 2.061 64.291 62.300 -0.117 0.000 1.049 121 V CB -1.078 30.692 31.823 -0.088 0.000 0.672 121 V HN 0.838 nan 8.190 nan 0.000 0.457 122 H N 0.538 119.277 119.070 -0.551 0.000 2.265 122 H HA -0.263 4.252 4.556 -0.068 0.000 0.293 122 H C 2.267 177.476 175.328 -0.198 0.000 1.089 122 H CA 1.752 57.429 56.048 -0.617 0.000 1.244 122 H CB 0.064 29.375 29.762 -0.753 0.000 1.355 122 H HN 0.417 nan 8.280 nan 0.000 0.485 123 A N -0.045 122.717 122.820 -0.096 0.000 1.933 123 A HA -0.166 4.111 4.320 -0.073 0.000 0.218 123 A C 2.588 180.149 177.584 -0.038 0.000 1.175 123 A CA 1.786 53.764 52.037 -0.099 0.000 0.628 123 A CB -0.669 18.260 19.000 -0.118 0.000 0.814 123 A HN 0.508 nan 8.150 nan 0.000 0.444 124 S N -0.207 115.465 115.700 -0.046 0.000 2.383 124 S HA -0.049 4.378 4.470 -0.073 0.000 0.227 124 S C 1.812 176.380 174.600 -0.054 0.000 1.026 124 S CA 1.268 59.440 58.200 -0.046 0.000 0.981 124 S CB -0.396 62.767 63.200 -0.062 0.000 0.818 124 S HN 0.505 nan 8.310 nan 0.000 0.472 125 L N 1.443 122.624 121.223 -0.071 0.000 2.027 125 L HA -0.143 4.154 4.340 -0.073 0.000 0.206 125 L C 2.591 179.314 176.870 -0.244 0.000 1.074 125 L CA 1.425 56.138 54.840 -0.213 0.000 0.745 125 L CB -0.597 41.425 42.059 -0.061 0.000 0.898 125 L HN 0.293 nan 8.230 nan 0.000 0.433 126 D N 0.658 121.094 120.400 0.059 0.000 2.106 126 D HA -0.240 4.356 4.640 -0.073 0.000 0.191 126 D C 2.079 178.435 176.300 0.093 0.000 0.997 126 D CA 1.646 55.749 54.000 0.171 0.000 0.834 126 D CB 0.124 41.038 40.800 0.190 0.000 0.956 126 D HN 0.135 nan 8.370 nan 0.000 0.448 127 K N -0.828 119.598 120.400 0.043 0.000 2.113 127 K HA -0.172 4.104 4.320 -0.073 0.000 0.208 127 K C 2.093 178.720 176.600 0.044 0.000 1.047 127 K CA 1.157 57.464 56.287 0.033 0.000 0.928 127 K CB -0.369 32.141 32.500 0.017 0.000 0.716 127 K HN 0.162 nan 8.250 nan 0.000 0.446 128 F N 0.302 120.163 119.950 -0.148 0.000 2.084 128 F HA -0.130 4.353 4.527 -0.075 0.000 0.296 128 F C 1.617 177.385 175.800 -0.053 0.000 1.111 128 F CA 1.254 59.146 58.000 -0.181 0.000 1.224 128 F CB -0.277 38.512 39.000 -0.352 0.000 0.991 128 F HN -0.112 nan 8.300 nan 0.000 0.471 129 F N 0.054 119.944 119.950 -0.100 0.000 2.171 129 F HA -0.119 4.363 4.527 -0.076 0.000 0.300 129 F C 3.030 178.741 175.800 -0.148 0.000 1.090 129 F CA 1.297 59.194 58.000 -0.173 0.000 1.293 129 F CB -1.745 37.295 39.000 0.065 0.000 1.013 129 F HN 0.088 nan 8.300 nan 0.000 0.486 130 S N -0.258 115.504 115.700 0.103 0.000 2.383 130 S HA -0.075 4.352 4.470 -0.073 0.000 0.227 130 S C 2.293 176.854 174.600 -0.065 0.000 1.026 130 S CA 0.983 59.200 58.200 0.029 0.000 0.981 130 S CB -0.439 62.786 63.200 0.042 0.000 0.818 130 S HN 0.269 nan 8.310 nan 0.000 0.472 131 A N 0.460 123.219 122.820 -0.101 0.000 1.969 131 A HA 0.066 4.342 4.320 -0.073 0.000 0.218 131 A C 2.236 179.703 177.584 -0.195 0.000 1.169 131 A CA 1.396 53.355 52.037 -0.130 0.000 0.635 131 A CB -0.664 18.277 19.000 -0.098 0.000 0.810 131 A HN 0.441 nan 8.150 nan 0.000 0.445 132 V N 0.654 120.402 119.914 -0.276 0.000 2.488 132 V HA -0.149 3.927 4.120 -0.073 0.000 0.246 132 V C 2.770 178.732 176.094 -0.219 0.000 1.046 132 V CA 2.160 64.288 62.300 -0.286 0.000 1.053 132 V CB -0.322 31.268 31.823 -0.389 0.000 0.679 132 V HN 0.765 nan 8.190 nan 0.000 0.458 133 S N -1.759 113.827 115.700 -0.190 0.000 2.501 133 S HA -0.100 4.327 4.470 -0.073 0.000 0.220 133 S C 1.817 176.133 174.600 -0.472 0.000 0.997 133 S CA 1.043 59.052 58.200 -0.318 0.000 0.919 133 S CB -0.160 62.997 63.200 -0.070 0.000 0.778 133 S HN 0.496 nan 8.310 nan 0.000 0.523 134 T N 2.767 117.146 114.554 -0.293 0.000 2.821 134 T HA -0.016 4.291 4.350 -0.073 0.000 0.267 134 T C 1.855 176.382 174.700 -0.288 0.000 1.046 134 T CA 1.425 63.364 62.100 -0.268 0.000 1.139 134 T CB -0.449 68.319 68.868 -0.167 0.000 0.871 134 T HN 0.334 nan 8.240 nan 0.000 0.454 135 V N 1.575 121.338 119.914 -0.252 0.000 2.358 135 V HA -0.059 4.018 4.120 -0.073 0.000 0.246 135 V C 2.340 178.277 176.094 -0.262 0.000 1.047 135 V CA 1.377 63.545 62.300 -0.219 0.000 1.035 135 V CB -0.716 31.009 31.823 -0.164 0.000 0.658 135 V HN 0.453 nan 8.190 nan 0.000 0.452 136 L N 0.888 121.913 121.223 -0.330 0.000 2.551 136 L HA -0.038 4.258 4.340 -0.073 0.000 0.228 136 L C 2.187 178.811 176.870 -0.410 0.000 1.153 136 L CA 1.520 56.164 54.840 -0.327 0.000 0.851 136 L CB -0.728 41.128 42.059 -0.338 0.000 0.959 136 L HN 0.598 nan 8.230 nan 0.000 0.451 137 T N -5.700 108.508 114.554 -0.577 0.000 3.044 137 T HA 0.036 4.342 4.350 -0.073 0.000 0.260 137 T C 1.828 175.935 174.700 -0.988 0.000 1.019 137 T CA 0.392 62.097 62.100 -0.658 0.000 0.921 137 T CB 0.200 68.719 68.868 -0.581 0.000 1.053 137 T HN 0.281 nan 8.240 nan 0.000 0.533 138 S N 2.193 117.521 115.700 -0.619 0.000 2.383 138 S HA -0.002 4.425 4.470 -0.073 0.000 0.227 138 S C 1.788 176.107 174.600 -0.467 0.000 1.026 138 S CA 0.426 58.306 58.200 -0.533 0.000 0.981 138 S CB -0.560 62.467 63.200 -0.288 0.000 0.818 138 S HN 0.380 nan 8.310 nan 0.000 0.472 139 K N 1.514 121.724 120.400 -0.316 0.000 2.569 139 K HA 0.045 4.321 4.320 -0.073 0.000 0.193 139 K C -0.585 176.010 176.600 -0.007 0.000 1.026 139 K CA -0.105 56.099 56.287 -0.138 0.000 1.093 139 K CB -0.259 32.198 32.500 -0.073 0.000 0.849 139 K HN 0.745 nan 8.250 nan 0.000 0.509 140 Y N 0.407 120.721 120.300 0.023 0.000 2.436 140 Y HA 0.421 4.927 4.550 -0.073 0.000 0.343 140 Y C 0.255 176.175 175.900 0.033 0.000 1.008 140 Y CA -1.818 56.314 58.100 0.053 0.000 1.241 140 Y CB -0.105 38.382 38.460 0.046 0.000 1.153 140 Y HN 0.062 nan 8.280 nan 0.000 0.521 141 R N 0.000 120.649 120.500 0.248 0.000 2.786 141 R HA 0.000 4.296 4.340 -0.073 0.000 0.208 141 R CA 0.000 56.184 56.100 0.141 0.000 0.921 141 R CB 0.000 30.355 30.300 0.093 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535