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 2yw3_1_C DATA FIRST_RESID 6 DATA SEQUENCE PLAVLAESRL LPLLTVRGGE DLLGLARVLE EEGVGALEIT LRTEKGLEAL DATA SEQUENCE KALRKSGLLL GAGTVRSPKE AEAALEAGAA FLVSPGLLEE VAALAQARGV DATA SEQUENCE PYLPGVLTPT EVERALALGL SALKFFPAEP FQGVRVLRAY AEVFPEVRFL DATA SEQUENCE PTGGIKEEHL PHYAALPNLL AVGGSWLLQG NLEAVRAKVR AAKALLS 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.253 177.300 -0.078 0.000 1.155 6 P CA 0.000 63.077 63.100 -0.039 0.000 0.800 6 P CB 0.000 31.684 31.700 -0.027 0.000 0.726 7 L N 0.757 121.918 121.223 -0.103 0.000 2.928 7 L HA 0.550 4.890 4.340 0.000 0.000 0.246 7 L C 1.790 178.598 176.870 -0.104 0.000 1.239 7 L CA 0.491 55.238 54.840 -0.155 0.000 1.035 7 L CB 0.434 42.380 42.059 -0.189 0.000 1.360 7 L HN 0.016 nan 8.230 nan 0.000 0.529 8 A N 0.168 122.947 122.820 -0.068 0.000 1.933 8 A HA -0.120 4.200 4.320 0.000 0.000 0.218 8 A C 2.219 179.778 177.584 -0.043 0.000 1.175 8 A CA 1.578 53.588 52.037 -0.045 0.000 0.628 8 A CB -0.330 18.652 19.000 -0.029 0.000 0.814 8 A HN 0.217 nan 8.150 nan 0.000 0.444 9 V N 0.106 119.991 119.914 -0.049 0.000 2.295 9 V HA -0.267 3.853 4.120 0.000 0.000 0.246 9 V C 2.568 178.633 176.094 -0.047 0.000 1.049 9 V CA 1.992 64.270 62.300 -0.037 0.000 1.024 9 V CB -0.737 31.072 31.823 -0.024 0.000 0.648 9 V HN 0.586 nan 8.190 nan 0.000 0.447 10 L N -0.038 121.129 121.223 -0.092 0.000 2.046 10 L HA -0.183 4.157 4.340 0.000 0.000 0.208 10 L C 2.719 179.561 176.870 -0.047 0.000 1.077 10 L CA 1.670 56.456 54.840 -0.090 0.000 0.747 10 L CB -0.792 41.163 42.059 -0.175 0.000 0.896 10 L HN 0.379 nan 8.230 nan 0.000 0.432 11 A N 0.607 123.398 122.820 -0.047 0.000 1.930 11 A HA -0.210 4.110 4.320 0.000 0.000 0.217 11 A C 2.161 179.742 177.584 -0.006 0.000 1.175 11 A CA 1.711 53.735 52.037 -0.021 0.000 0.627 11 A CB -0.440 18.546 19.000 -0.024 0.000 0.815 11 A HN 0.634 nan 8.150 nan 0.000 0.443 12 E N -0.446 119.748 120.200 -0.009 0.000 2.107 12 E HA -0.075 4.275 4.350 0.000 0.000 0.191 12 E C 1.955 178.558 176.600 0.005 0.000 0.982 12 E CA 1.245 57.645 56.400 -0.000 0.000 0.809 12 E CB -0.390 29.309 29.700 -0.002 0.000 0.756 12 E HN 0.436 nan 8.360 nan 0.000 0.459 13 S N 0.318 116.018 115.700 0.001 0.000 2.383 13 S HA -0.067 4.403 4.470 0.000 0.000 0.227 13 S C 0.979 175.589 174.600 0.018 0.000 1.026 13 S CA 0.750 58.955 58.200 0.007 0.000 0.981 13 S CB -0.123 63.079 63.200 0.003 0.000 0.818 13 S HN 0.214 nan 8.310 nan 0.000 0.472 14 R N -0.953 119.559 120.500 0.021 0.000 3.943 14 R HA -0.165 4.175 4.340 0.000 0.000 0.459 14 R C -0.580 175.754 176.300 0.057 0.000 0.939 14 R CA 0.977 57.101 56.100 0.040 0.000 1.515 14 R CB -1.861 28.469 30.300 0.049 0.000 2.164 14 R HN 0.392 nan 8.270 nan 0.000 0.516 15 L N 0.447 121.696 121.223 0.043 0.000 2.401 15 L HA 0.559 4.899 4.340 0.000 0.000 0.266 15 L C -0.638 176.248 176.870 0.027 0.000 0.991 15 L CA -1.015 53.853 54.840 0.047 0.000 0.818 15 L CB 2.045 44.111 42.059 0.012 0.000 1.321 15 L HN -0.129 nan 8.230 nan 0.000 0.413 16 L N 5.014 126.261 121.223 0.040 0.000 2.417 16 L HA 0.577 4.917 4.340 0.000 0.000 0.259 16 L C -2.536 174.341 176.870 0.011 0.000 1.023 16 L CA -1.654 53.216 54.840 0.051 0.000 0.901 16 L CB 1.118 43.240 42.059 0.104 0.000 1.227 16 L HN 0.197 nan 8.230 nan 0.000 0.454 17 P HA 0.163 nan 4.420 nan 0.000 0.268 17 P C -0.944 176.333 177.300 -0.038 0.000 1.205 17 P CA 0.062 63.094 63.100 -0.113 0.000 0.771 17 P CB 0.720 32.339 31.700 -0.135 0.000 0.858 18 L N 3.571 124.775 121.223 -0.031 0.000 2.305 18 L HA 0.447 4.787 4.340 0.000 0.000 0.284 18 L C -0.835 176.027 176.870 -0.014 0.000 1.013 18 L CA -1.046 53.794 54.840 -0.001 0.000 0.819 18 L CB 1.290 43.373 42.059 0.040 0.000 1.227 18 L HN 0.215 nan 8.230 nan 0.000 0.417 19 L N 4.138 125.349 121.223 -0.021 0.000 2.319 19 L HA 0.478 4.818 4.340 0.000 0.000 0.281 19 L C -0.371 176.489 176.870 -0.017 0.000 1.005 19 L CA 0.173 55.000 54.840 -0.022 0.000 0.828 19 L CB 1.806 43.847 42.059 -0.031 0.000 1.227 19 L HN 0.413 nan 8.230 nan 0.000 0.415 20 T N 4.804 119.354 114.554 -0.006 0.000 2.733 20 T HA 0.433 4.783 4.350 0.000 0.000 0.294 20 T C -0.207 174.489 174.700 -0.006 0.000 0.956 20 T CA -0.275 61.822 62.100 -0.005 0.000 0.987 20 T CB 0.930 69.802 68.868 0.008 0.000 0.920 20 T HN 0.349 nan 8.240 nan 0.000 0.470 21 V N 5.845 125.752 119.914 -0.012 0.000 2.461 21 V HA 0.279 4.399 4.120 0.000 0.000 0.275 21 V C 1.147 177.237 176.094 -0.007 0.000 1.047 21 V CA -0.306 61.987 62.300 -0.012 0.000 0.955 21 V CB 1.055 32.867 31.823 -0.017 0.000 0.988 21 V HN 0.770 nan 8.190 nan 0.000 0.471 22 R N 2.981 123.479 120.500 -0.005 0.000 2.373 22 R HA 0.382 4.722 4.340 0.000 0.000 0.221 22 R C 0.741 177.039 176.300 -0.003 0.000 0.893 22 R CA 0.615 56.714 56.100 -0.002 0.000 1.049 22 R CB 0.939 31.240 30.300 0.002 0.000 1.119 22 R HN 0.958 nan 8.270 nan 0.000 0.535 23 G N -0.483 108.314 108.800 -0.005 0.000 3.055 23 G HA2 0.231 4.191 3.960 0.000 0.000 0.685 23 G HA3 0.231 4.191 3.960 0.000 0.000 0.685 23 G C 0.384 175.281 174.900 -0.005 0.000 1.212 23 G CA -0.149 44.948 45.100 -0.005 0.000 0.822 23 G HN 0.401 nan 8.290 nan 0.000 0.610 24 G N 0.498 109.294 108.800 -0.006 0.000 2.176 24 G HA2 -0.082 3.878 3.960 0.000 0.000 0.232 24 G HA3 -0.082 3.878 3.960 0.000 0.000 0.232 24 G C 0.282 175.179 174.900 -0.006 0.000 0.986 24 G CA 0.951 46.048 45.100 -0.005 0.000 0.643 24 G HN 1.349 nan 8.290 nan 0.000 0.522 25 E N 0.995 121.191 120.200 -0.008 0.000 2.413 25 E HA 0.397 4.747 4.350 0.000 0.000 0.263 25 E C 0.078 176.672 176.600 -0.011 0.000 1.015 25 E CA -0.026 56.368 56.400 -0.010 0.000 0.916 25 E CB 0.665 30.357 29.700 -0.013 0.000 0.947 25 E HN 0.201 nan 8.360 nan 0.000 0.440 26 D N 3.327 123.720 120.400 -0.011 0.000 2.508 26 D HA 0.034 4.674 4.640 0.000 0.000 0.224 26 D C 0.455 176.747 176.300 -0.014 0.000 1.171 26 D CA 0.142 54.135 54.000 -0.011 0.000 1.006 26 D CB -0.069 40.725 40.800 -0.011 0.000 1.073 26 D HN 0.436 nan 8.370 nan 0.000 0.513 27 L N 1.988 123.202 121.223 -0.014 0.000 2.046 27 L HA -0.159 4.182 4.340 0.000 0.000 0.208 27 L C 2.253 179.114 176.870 -0.015 0.000 1.077 27 L CA 0.820 55.650 54.840 -0.016 0.000 0.747 27 L CB -0.248 41.801 42.059 -0.017 0.000 0.896 27 L HN 0.398 nan 8.230 nan 0.000 0.432 28 L N -0.622 120.593 121.223 -0.012 0.000 2.156 28 L HA -0.048 4.293 4.340 0.000 0.000 0.208 28 L C 2.674 179.537 176.870 -0.010 0.000 1.095 28 L CA 1.029 55.863 54.840 -0.011 0.000 0.770 28 L CB -1.003 41.051 42.059 -0.009 0.000 0.914 28 L HN 0.277 nan 8.230 nan 0.000 0.439 29 G N 0.401 109.195 108.800 -0.011 0.000 2.404 29 G HA2 -0.271 3.689 3.960 0.000 0.000 0.215 29 G HA3 -0.271 3.689 3.960 0.000 0.000 0.215 29 G C 1.563 176.454 174.900 -0.014 0.000 1.174 29 G CA 0.681 45.774 45.100 -0.011 0.000 0.780 29 G HN 0.198 nan 8.290 nan 0.000 0.537 30 L N 1.581 122.794 121.223 -0.017 0.000 2.013 30 L HA 0.002 4.342 4.340 0.000 0.000 0.212 30 L C 3.071 179.929 176.870 -0.021 0.000 1.073 30 L CA 2.422 57.249 54.840 -0.023 0.000 0.753 30 L CB -0.835 41.208 42.059 -0.026 0.000 0.890 30 L HN 0.249 nan 8.230 nan 0.000 0.432 31 A N -0.491 122.319 122.820 -0.016 0.000 1.908 31 A HA -0.280 4.040 4.320 0.000 0.000 0.218 31 A C 2.550 180.128 177.584 -0.010 0.000 1.181 31 A CA 1.962 53.992 52.037 -0.012 0.000 0.627 31 A CB -0.738 18.257 19.000 -0.009 0.000 0.818 31 A HN 0.542 nan 8.150 nan 0.000 0.445 32 R N -0.460 120.034 120.500 -0.010 0.000 2.083 32 R HA -0.132 4.208 4.340 0.000 0.000 0.237 32 R C 2.013 178.308 176.300 -0.010 0.000 1.137 32 R CA 2.007 58.102 56.100 -0.008 0.000 0.951 32 R CB -0.481 29.814 30.300 -0.008 0.000 0.851 32 R HN 0.331 nan 8.270 nan 0.000 0.434 33 V N 1.406 121.312 119.914 -0.014 0.000 2.295 33 V HA -0.257 3.864 4.120 0.000 0.000 0.246 33 V C 2.434 178.517 176.094 -0.018 0.000 1.049 33 V CA 1.738 64.029 62.300 -0.016 0.000 1.024 33 V CB -0.408 31.402 31.823 -0.021 0.000 0.648 33 V HN 0.342 nan 8.190 nan 0.000 0.447 34 L N -0.379 120.831 121.223 -0.022 0.000 2.012 34 L HA -0.253 4.087 4.340 0.000 0.000 0.210 34 L C 2.579 179.441 176.870 -0.013 0.000 1.073 34 L CA 1.929 56.755 54.840 -0.023 0.000 0.748 34 L CB -0.631 41.413 42.059 -0.024 0.000 0.891 34 L HN 0.374 nan 8.230 nan 0.000 0.431 35 E N -0.093 120.102 120.200 -0.008 0.000 2.077 35 E HA -0.235 4.115 4.350 0.000 0.000 0.193 35 E C 2.110 178.708 176.600 -0.004 0.000 0.989 35 E CA 1.216 57.614 56.400 -0.003 0.000 0.800 35 E CB -0.025 29.674 29.700 -0.001 0.000 0.746 35 E HN 0.467 nan 8.360 nan 0.000 0.452 36 E N 0.394 120.591 120.200 -0.005 0.000 2.160 36 E HA -0.173 4.177 4.350 0.000 0.000 0.195 36 E C 1.330 177.927 176.600 -0.004 0.000 0.991 36 E CA 0.768 57.166 56.400 -0.004 0.000 0.810 36 E CB 0.118 29.815 29.700 -0.005 0.000 0.742 36 E HN 0.168 nan 8.360 nan 0.000 0.466 37 E N -0.603 119.593 120.200 -0.007 0.000 2.463 37 E HA 0.071 4.421 4.350 0.000 0.000 0.193 37 E C 0.727 177.325 176.600 -0.004 0.000 1.041 37 E CA 0.398 56.794 56.400 -0.006 0.000 0.879 37 E CB 0.900 30.592 29.700 -0.013 0.000 0.997 37 E HN 0.328 nan 8.360 nan 0.000 0.478 38 G N 1.097 109.895 108.800 -0.002 0.000 2.198 38 G HA2 -0.253 3.707 3.960 0.000 0.000 0.257 38 G HA3 -0.253 3.707 3.960 0.000 0.000 0.257 38 G C 0.086 174.986 174.900 -0.000 0.000 1.042 38 G CA 0.328 45.428 45.100 0.001 0.000 0.791 38 G HN 0.142 nan 8.290 nan 0.000 0.502 39 V N 0.178 120.090 119.914 -0.004 0.000 2.350 39 V HA 0.660 4.780 4.120 0.000 0.000 0.285 39 V C 1.254 177.349 176.094 0.002 0.000 1.014 39 V CA 0.353 62.650 62.300 -0.004 0.000 0.831 39 V CB 1.319 33.131 31.823 -0.019 0.000 1.000 39 V HN 0.612 nan 8.190 nan 0.000 0.433 40 G N 3.242 112.048 108.800 0.010 0.000 3.189 40 G HA2 0.546 4.506 3.960 0.000 0.000 0.225 40 G HA3 0.546 4.506 3.960 0.000 0.000 0.225 40 G C 0.344 175.268 174.900 0.040 0.000 1.159 40 G CA 0.704 45.815 45.100 0.018 0.000 0.763 40 G HN 0.864 nan 8.290 nan 0.000 0.549 41 A N -0.273 122.578 122.820 0.051 0.000 2.498 41 A HA 0.826 5.146 4.320 0.000 0.000 0.298 41 A C -1.866 175.775 177.584 0.095 0.000 1.075 41 A CA -0.648 51.456 52.037 0.111 0.000 0.714 41 A CB 2.296 21.381 19.000 0.142 0.000 1.299 41 A HN 0.594 nan 8.150 nan 0.000 0.407 42 L N 0.345 121.636 121.223 0.114 0.000 2.493 42 L HA 0.559 4.899 4.340 0.000 0.000 0.265 42 L C -0.653 176.230 176.870 0.021 0.000 0.954 42 L CA -0.049 54.820 54.840 0.049 0.000 0.844 42 L CB 2.053 44.115 42.059 0.004 0.000 1.302 42 L HN 0.838 nan 8.230 nan 0.000 0.405 43 E N 4.952 125.160 120.200 0.013 0.000 2.174 43 E HA 0.494 4.844 4.350 0.000 0.000 0.282 43 E C -1.207 175.350 176.600 -0.072 0.000 0.992 43 E CA -0.509 55.852 56.400 -0.064 0.000 0.803 43 E CB 0.994 30.696 29.700 0.004 0.000 1.090 43 E HN 0.665 nan 8.360 nan 0.000 0.396 44 I N 4.465 124.968 120.570 -0.111 0.000 2.339 44 I HA 0.140 4.310 4.170 0.000 0.000 0.290 44 I C 0.514 176.582 176.117 -0.082 0.000 0.994 44 I CA -0.702 60.550 61.300 -0.081 0.000 1.191 44 I CB 1.600 39.552 38.000 -0.080 0.000 1.343 44 I HN 0.549 nan 8.210 nan 0.000 0.458 45 T N 4.609 119.128 114.554 -0.058 0.000 2.913 45 T HA 0.368 4.718 4.350 0.000 0.000 0.297 45 T C 0.240 174.911 174.700 -0.049 0.000 1.029 45 T CA -0.553 61.514 62.100 -0.055 0.000 1.104 45 T CB 0.885 69.730 68.868 -0.038 0.000 0.964 45 T HN 0.441 nan 8.240 nan 0.000 0.532 46 L N 2.650 123.843 121.223 -0.050 0.000 3.029 46 L HA 0.339 4.679 4.340 0.000 0.000 0.231 46 L C 2.043 178.896 176.870 -0.029 0.000 1.327 46 L CA -0.430 54.386 54.840 -0.040 0.000 1.166 46 L CB -0.340 41.692 42.059 -0.045 0.000 1.532 46 L HN 0.709 nan 8.230 nan 0.000 0.473 47 R N -0.828 119.658 120.500 -0.022 0.000 2.236 47 R HA 0.070 4.410 4.340 0.000 0.000 0.208 47 R C 0.769 177.064 176.300 -0.008 0.000 1.036 47 R CA 0.570 56.664 56.100 -0.011 0.000 1.001 47 R CB 0.326 30.624 30.300 -0.003 0.000 0.896 47 R HN 0.290 nan 8.270 nan 0.000 0.464 48 T N -1.298 113.249 114.554 -0.012 0.000 2.731 48 T HA 0.074 4.424 4.350 0.000 0.000 0.300 48 T C -0.442 174.249 174.700 -0.015 0.000 1.283 48 T CA -0.677 61.417 62.100 -0.010 0.000 1.005 48 T CB 1.521 70.386 68.868 -0.006 0.000 1.420 48 T HN 0.146 nan 8.240 nan 0.000 0.503 49 E N 0.697 120.889 120.200 -0.013 0.000 2.427 49 E HA 0.103 4.454 4.350 0.000 0.000 0.196 49 E C 1.412 178.002 176.600 -0.017 0.000 1.028 49 E CA 1.005 57.395 56.400 -0.016 0.000 0.864 49 E CB -0.173 29.519 29.700 -0.014 0.000 0.813 49 E HN 0.525 nan 8.360 nan 0.000 0.514 50 K N 0.608 120.999 120.400 -0.015 0.000 2.209 50 K HA -0.030 4.290 4.320 0.000 0.000 0.204 50 K C 2.114 178.701 176.600 -0.021 0.000 1.048 50 K CA 1.085 57.362 56.287 -0.016 0.000 0.940 50 K CB -0.350 32.142 32.500 -0.013 0.000 0.729 50 K HN 0.367 nan 8.250 nan 0.000 0.451 51 G N 1.349 110.134 108.800 -0.025 0.000 2.418 51 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 51 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 51 G C 1.426 176.304 174.900 -0.038 0.000 1.158 51 G CA 0.571 45.651 45.100 -0.033 0.000 0.771 51 G HN 0.112 nan 8.290 nan 0.000 0.545 52 L N 0.304 121.506 121.223 -0.034 0.000 2.093 52 L HA -0.033 4.307 4.340 0.000 0.000 0.208 52 L C 2.911 179.763 176.870 -0.031 0.000 1.085 52 L CA 0.927 55.746 54.840 -0.035 0.000 0.755 52 L CB -0.298 41.742 42.059 -0.031 0.000 0.904 52 L HN 0.137 nan 8.230 nan 0.000 0.435 53 E N 0.414 120.599 120.200 -0.025 0.000 2.110 53 E HA -0.181 4.169 4.350 0.000 0.000 0.193 53 E C 2.315 178.902 176.600 -0.023 0.000 0.988 53 E CA 1.336 57.723 56.400 -0.022 0.000 0.804 53 E CB -0.265 29.425 29.700 -0.018 0.000 0.745 53 E HN 0.475 nan 8.360 nan 0.000 0.458 54 A N 1.432 124.236 122.820 -0.026 0.000 1.902 54 A HA -0.128 4.192 4.320 0.000 0.000 0.217 54 A C 2.418 179.982 177.584 -0.032 0.000 1.181 54 A CA 1.035 53.056 52.037 -0.028 0.000 0.623 54 A CB -0.765 18.218 19.000 -0.029 0.000 0.818 54 A HN 0.169 nan 8.150 nan 0.000 0.443 55 L N -0.481 120.718 121.223 -0.040 0.000 2.013 55 L HA -0.270 4.071 4.340 0.000 0.000 0.212 55 L C 2.644 179.493 176.870 -0.034 0.000 1.073 55 L CA 2.008 56.821 54.840 -0.045 0.000 0.753 55 L CB -0.461 41.563 42.059 -0.057 0.000 0.890 55 L HN 0.378 nan 8.230 nan 0.000 0.432 56 K N -0.122 120.261 120.400 -0.029 0.000 2.026 56 K HA -0.163 4.157 4.320 0.000 0.000 0.208 56 K C 2.218 178.807 176.600 -0.019 0.000 1.048 56 K CA 1.431 57.705 56.287 -0.022 0.000 0.929 56 K CB -0.370 32.118 32.500 -0.020 0.000 0.713 56 K HN 0.299 nan 8.250 nan 0.000 0.439 57 A N 1.173 123.982 122.820 -0.019 0.000 1.978 57 A HA -0.123 4.197 4.320 0.000 0.000 0.220 57 A C 1.948 179.523 177.584 -0.015 0.000 1.170 57 A CA 1.357 53.384 52.037 -0.016 0.000 0.636 57 A CB -0.408 18.583 19.000 -0.016 0.000 0.810 57 A HN 0.200 nan 8.150 nan 0.000 0.448 58 L N -1.816 119.396 121.223 -0.018 0.000 2.607 58 L HA 0.130 4.470 4.340 0.000 0.000 0.228 58 L C 2.252 179.114 176.870 -0.013 0.000 1.123 58 L CA -0.102 54.729 54.840 -0.016 0.000 0.890 58 L CB -0.145 41.902 42.059 -0.021 0.000 1.103 58 L HN 0.313 nan 8.230 nan 0.000 0.468 59 R N 0.968 121.459 120.500 -0.015 0.000 2.159 59 R HA -0.241 4.099 4.340 0.000 0.000 0.249 59 R C 0.985 177.282 176.300 -0.005 0.000 1.136 59 R CA 1.795 57.888 56.100 -0.011 0.000 0.951 59 R CB -0.102 30.192 30.300 -0.011 0.000 0.876 59 R HN 0.230 nan 8.270 nan 0.000 0.440 60 K N -0.412 119.985 120.400 -0.004 0.000 2.593 60 K HA 0.092 4.413 4.320 0.000 0.000 0.208 60 K C 0.961 177.561 176.600 -0.001 0.000 1.051 60 K CA 0.047 56.333 56.287 -0.001 0.000 1.111 60 K CB 1.112 33.611 32.500 -0.002 0.000 0.849 60 K HN 0.150 nan 8.250 nan 0.000 0.479 61 S N -0.803 114.897 115.700 -0.001 0.000 2.489 61 S HA 0.053 4.523 4.470 0.000 0.000 0.228 61 S C 1.593 176.195 174.600 0.003 0.000 0.995 61 S CA 0.613 58.813 58.200 -0.001 0.000 0.934 61 S CB 0.022 63.220 63.200 -0.003 0.000 0.771 61 S HN 0.448 nan 8.310 nan 0.000 0.522 62 G N 0.547 109.351 108.800 0.007 0.000 2.195 62 G HA2 -0.193 3.767 3.960 0.000 0.000 0.224 62 G HA3 -0.193 3.767 3.960 0.000 0.000 0.224 62 G C -0.063 174.848 174.900 0.017 0.000 0.990 62 G CA 0.034 45.141 45.100 0.010 0.000 0.639 62 G HN 0.498 nan 8.290 nan 0.000 0.514 63 L N 0.672 121.906 121.223 0.019 0.000 2.395 63 L HA 0.599 4.939 4.340 0.000 0.000 0.269 63 L C 0.842 177.745 176.870 0.053 0.000 1.133 63 L CA -1.027 53.832 54.840 0.032 0.000 0.812 63 L CB 1.144 43.218 42.059 0.025 0.000 1.125 63 L HN 0.178 nan 8.230 nan 0.000 0.452 64 L N 3.968 125.244 121.223 0.088 0.000 2.385 64 L HA 0.252 4.592 4.340 0.000 0.000 0.281 64 L C -0.530 176.465 176.870 0.209 0.000 1.106 64 L CA 0.462 55.397 54.840 0.159 0.000 0.856 64 L CB 0.008 42.174 42.059 0.177 0.000 1.186 64 L HN 0.348 nan 8.230 nan 0.000 0.453 65 L N 5.611 126.893 121.223 0.098 0.000 2.275 65 L HA 0.568 4.908 4.340 0.000 0.000 0.288 65 L C 0.811 177.444 176.870 -0.395 0.000 1.046 65 L CA -0.397 54.405 54.840 -0.063 0.000 0.805 65 L CB 1.130 43.142 42.059 -0.080 0.000 1.193 65 L HN 0.731 nan 8.230 nan 0.000 0.426 66 G N 1.911 110.245 108.800 -0.777 0.000 2.389 66 G HA2 0.657 4.617 3.960 0.000 0.000 0.328 66 G HA3 0.657 4.617 3.960 0.000 0.000 0.328 66 G C -0.893 173.618 174.900 -0.649 0.000 1.133 66 G CA -0.475 43.676 45.100 -1.583 0.000 0.891 66 G HN 0.708 nan 8.290 nan 0.000 0.485 67 A N 0.836 123.361 122.820 -0.491 0.000 2.271 67 A HA 0.827 5.147 4.320 0.000 0.000 0.317 67 A C 0.590 178.070 177.584 -0.173 0.000 1.245 67 A CA 0.017 51.907 52.037 -0.243 0.000 0.857 67 A CB 0.969 19.870 19.000 -0.166 0.000 1.175 67 A HN 1.213 nan 8.150 nan 0.000 0.512 68 G N 0.175 108.898 108.800 -0.129 0.000 2.521 68 G HA2 0.513 4.473 3.960 0.000 0.000 0.323 68 G HA3 0.513 4.473 3.960 0.000 0.000 0.323 68 G C 0.304 175.155 174.900 -0.081 0.000 1.211 68 G CA 0.143 45.187 45.100 -0.094 0.000 0.979 68 G HN 1.454 nan 8.290 nan 0.000 0.490 69 T N -1.773 112.724 114.554 -0.095 0.000 4.146 69 T HA -0.224 4.126 4.350 0.000 0.000 0.336 69 T C 0.551 175.223 174.700 -0.046 0.000 0.762 69 T CA 0.572 62.622 62.100 -0.082 0.000 1.914 69 T CB -2.060 66.767 68.868 -0.068 0.000 1.897 69 T HN 0.666 nan 8.240 nan 0.000 0.862 70 V N 1.619 121.515 119.914 -0.029 0.000 2.585 70 V HA 0.148 4.268 4.120 0.000 0.000 0.296 70 V C 1.524 177.613 176.094 -0.009 0.000 1.035 70 V CA 0.280 62.569 62.300 -0.019 0.000 1.084 70 V CB 1.003 32.822 31.823 -0.007 0.000 0.953 70 V HN 0.398 nan 8.190 nan 0.000 0.483 71 R N 2.360 122.848 120.500 -0.019 0.000 2.446 71 R HA 0.249 4.589 4.340 0.000 0.000 0.254 71 R C 0.371 176.661 176.300 -0.018 0.000 0.918 71 R CA 0.427 56.521 56.100 -0.010 0.000 1.069 71 R CB 0.737 31.032 30.300 -0.008 0.000 1.194 71 R HN 0.807 nan 8.270 nan 0.000 0.534 72 S N -1.245 114.433 115.700 -0.036 0.000 2.565 72 S HA 0.408 4.878 4.470 0.000 0.000 0.269 72 S C -2.683 171.876 174.600 -0.069 0.000 1.153 72 S CA -1.080 57.093 58.200 -0.045 0.000 0.835 72 S CB 2.742 65.923 63.200 -0.033 0.000 1.122 72 S HN -0.305 nan 8.310 nan 0.000 0.462 73 P HA -0.026 nan 4.420 nan 0.000 0.216 73 P C 1.296 178.555 177.300 -0.067 0.000 1.150 73 P CA 1.189 64.237 63.100 -0.087 0.000 0.837 73 P CB 0.091 31.745 31.700 -0.075 0.000 0.786 74 K N 0.156 120.526 120.400 -0.050 0.000 2.057 74 K HA -0.160 4.160 4.320 0.000 0.000 0.206 74 K C 2.009 178.583 176.600 -0.042 0.000 1.050 74 K CA 1.351 57.614 56.287 -0.041 0.000 0.935 74 K CB -0.194 32.287 32.500 -0.032 0.000 0.715 74 K HN 0.065 nan 8.250 nan 0.000 0.439 75 E N -0.175 119.999 120.200 -0.043 0.000 2.077 75 E HA -0.185 4.165 4.350 0.000 0.000 0.193 75 E C 1.951 178.520 176.600 -0.052 0.000 0.989 75 E CA 0.960 57.334 56.400 -0.043 0.000 0.800 75 E CB -0.094 29.583 29.700 -0.039 0.000 0.746 75 E HN 0.424 nan 8.360 nan 0.000 0.452 76 A N 1.427 124.208 122.820 -0.065 0.000 1.908 76 A HA -0.262 4.058 4.320 0.000 0.000 0.218 76 A C 2.073 179.619 177.584 -0.063 0.000 1.181 76 A CA 1.878 53.870 52.037 -0.076 0.000 0.627 76 A CB -0.439 18.493 19.000 -0.114 0.000 0.818 76 A HN 0.165 nan 8.150 nan 0.000 0.445 77 E N 0.319 120.484 120.200 -0.057 0.000 2.106 77 E HA -0.029 4.321 4.350 0.000 0.000 0.192 77 E C 1.948 178.524 176.600 -0.040 0.000 0.984 77 E CA 1.539 57.911 56.400 -0.046 0.000 0.806 77 E CB -0.500 29.175 29.700 -0.041 0.000 0.750 77 E HN 0.456 nan 8.360 nan 0.000 0.458 78 A N 0.865 123.662 122.820 -0.040 0.000 1.902 78 A HA -0.054 4.266 4.320 0.000 0.000 0.217 78 A C 2.463 180.023 177.584 -0.040 0.000 1.181 78 A CA 2.137 54.152 52.037 -0.036 0.000 0.623 78 A CB -1.062 17.918 19.000 -0.034 0.000 0.818 78 A HN 0.399 nan 8.150 nan 0.000 0.443 79 A N -0.286 122.505 122.820 -0.049 0.000 1.902 79 A HA -0.021 4.299 4.320 0.000 0.000 0.217 79 A C 2.172 179.722 177.584 -0.056 0.000 1.181 79 A CA 1.453 53.455 52.037 -0.059 0.000 0.623 79 A CB -0.585 18.371 19.000 -0.073 0.000 0.818 79 A HN 0.475 nan 8.150 nan 0.000 0.443 80 L N -0.740 120.455 121.223 -0.048 0.000 2.046 80 L HA -0.208 4.132 4.340 0.000 0.000 0.208 80 L C 2.557 179.409 176.870 -0.030 0.000 1.077 80 L CA 1.707 56.525 54.840 -0.036 0.000 0.747 80 L CB -0.646 41.396 42.059 -0.028 0.000 0.896 80 L HN 0.470 nan 8.230 nan 0.000 0.432 81 E N 0.105 120.288 120.200 -0.029 0.000 2.204 81 E HA -0.171 4.179 4.350 0.000 0.000 0.194 81 E C 2.139 178.725 176.600 -0.024 0.000 0.989 81 E CA 0.989 57.374 56.400 -0.024 0.000 0.824 81 E CB -0.105 29.581 29.700 -0.023 0.000 0.756 81 E HN 0.489 nan 8.360 nan 0.000 0.477 82 A N 0.076 122.877 122.820 -0.030 0.000 2.167 82 A HA 0.187 4.507 4.320 0.000 0.000 0.214 82 A C 1.739 179.303 177.584 -0.032 0.000 1.151 82 A CA 1.063 53.082 52.037 -0.031 0.000 0.735 82 A CB 0.045 19.024 19.000 -0.036 0.000 0.802 82 A HN 0.355 nan 8.150 nan 0.000 0.467 83 G N -2.655 106.125 108.800 -0.034 0.000 2.198 83 G HA2 0.246 4.206 3.960 0.000 0.000 0.156 83 G HA3 0.246 4.206 3.960 0.000 0.000 0.156 83 G C 0.309 175.184 174.900 -0.041 0.000 1.012 83 G CA -0.017 45.065 45.100 -0.030 0.000 0.692 83 G HN 1.343 nan 8.290 nan 0.000 0.492 84 A N 0.333 123.115 122.820 -0.063 0.000 2.462 84 A HA 0.747 5.068 4.320 0.000 0.000 0.243 84 A C 1.465 179.018 177.584 -0.051 0.000 1.076 84 A CA 1.238 53.215 52.037 -0.101 0.000 0.773 84 A CB 0.815 19.728 19.000 -0.145 0.000 1.010 84 A HN 1.677 nan 8.150 nan 0.000 0.493 85 A N 1.998 124.803 122.820 -0.025 0.000 2.197 85 A HA 0.546 4.866 4.320 0.000 0.000 0.210 85 A C 0.318 178.032 177.584 0.216 0.000 1.180 85 A CA 0.787 52.883 52.037 0.099 0.000 0.846 85 A CB -0.115 18.983 19.000 0.163 0.000 0.884 85 A HN 1.520 nan 8.150 nan 0.000 0.487 86 F N -3.106 116.854 119.950 0.017 0.000 2.686 86 F HA 0.774 5.301 4.527 0.000 0.000 0.311 86 F C -1.489 174.340 175.800 0.047 0.000 1.128 86 F CA -1.539 56.482 58.000 0.035 0.000 0.946 86 F CB 0.929 39.947 39.000 0.031 0.000 1.336 86 F HN -0.170 nan 8.300 nan 0.000 0.457 87 L N 2.637 124.003 121.223 0.237 0.000 2.362 87 L HA 0.860 5.200 4.340 0.000 0.000 0.271 87 L C -1.134 175.917 176.870 0.302 0.000 1.002 87 L CA -1.271 53.660 54.840 0.151 0.000 0.818 87 L CB 2.142 44.294 42.059 0.154 0.000 1.298 87 L HN 0.621 nan 8.230 nan 0.000 0.420 88 V N 0.977 120.991 119.914 0.167 0.000 2.709 88 V HA 0.615 4.735 4.120 0.000 0.000 0.308 88 V C -0.404 175.756 176.094 0.109 0.000 1.062 88 V CA -0.498 61.887 62.300 0.142 0.000 0.901 88 V CB 2.196 34.068 31.823 0.081 0.000 1.003 88 V HN 0.891 nan 8.190 nan 0.000 0.425 89 S N 4.392 120.163 115.700 0.118 0.000 2.568 89 S HA 0.660 5.130 4.470 0.000 0.000 0.293 89 S C -2.118 172.451 174.600 -0.053 0.000 1.089 89 S CA -1.555 56.688 58.200 0.071 0.000 0.945 89 S CB 2.509 65.839 63.200 0.216 0.000 1.077 89 S HN 0.445 nan 8.310 nan 0.000 0.485 90 P HA 0.129 nan 4.420 nan 0.000 0.217 90 P C 0.780 178.113 177.300 0.055 0.000 1.150 90 P CA 1.331 64.333 63.100 -0.163 0.000 0.832 90 P CB -0.280 31.368 31.700 -0.087 0.000 0.787 91 G N -0.923 107.912 108.800 0.059 0.000 3.105 91 G HA2 0.521 4.481 3.960 0.000 0.000 0.277 91 G HA3 0.521 4.481 3.960 0.000 0.000 0.277 91 G C -1.637 173.304 174.900 0.069 0.000 1.375 91 G CA -0.502 44.635 45.100 0.061 0.000 0.962 91 G HN 0.129 nan 8.290 nan 0.000 0.541 92 L N 0.219 121.478 121.223 0.059 0.000 2.281 92 L HA 0.611 4.951 4.340 0.000 0.000 0.285 92 L C -0.666 176.281 176.870 0.128 0.000 1.074 92 L CA -0.334 54.560 54.840 0.091 0.000 0.817 92 L CB 0.493 42.578 42.059 0.043 0.000 1.168 92 L HN 0.272 nan 8.230 nan 0.000 0.434 93 L N 5.783 127.140 121.223 0.222 0.000 2.353 93 L HA 0.331 4.671 4.340 0.000 0.000 0.270 93 L C 1.182 178.105 176.870 0.088 0.000 1.003 93 L CA -0.253 54.658 54.840 0.119 0.000 0.862 93 L CB 1.564 43.667 42.059 0.073 0.000 1.221 93 L HN 0.756 nan 8.230 nan 0.000 0.430 94 E N 1.793 122.028 120.200 0.058 0.000 2.097 94 E HA -0.234 4.116 4.350 0.000 0.000 0.196 94 E C 1.059 177.650 176.600 -0.014 0.000 1.000 94 E CA 1.525 57.948 56.400 0.039 0.000 0.804 94 E CB 0.494 30.208 29.700 0.025 0.000 0.740 94 E HN 0.604 nan 8.360 nan 0.000 0.454 95 E N 0.108 120.286 120.200 -0.036 0.000 2.208 95 E HA -0.095 4.255 4.350 0.000 0.000 0.193 95 E C 2.222 178.744 176.600 -0.129 0.000 0.988 95 E CA 0.593 56.955 56.400 -0.063 0.000 0.828 95 E CB -0.102 29.569 29.700 -0.049 0.000 0.763 95 E HN 0.220 nan 8.360 nan 0.000 0.478 96 V N 1.549 121.341 119.914 -0.205 0.000 2.427 96 V HA -0.201 3.919 4.120 0.000 0.000 0.248 96 V C 2.400 178.167 176.094 -0.546 0.000 1.051 96 V CA 1.616 63.670 62.300 -0.410 0.000 1.048 96 V CB -0.850 30.634 31.823 -0.564 0.000 0.666 96 V HN 0.232 nan 8.190 nan 0.000 0.456 97 A N 0.180 122.756 122.820 -0.407 0.000 1.940 97 A HA -0.152 4.168 4.320 0.000 0.000 0.219 97 A C 2.435 179.975 177.584 -0.074 0.000 1.176 97 A CA 2.157 54.121 52.037 -0.122 0.000 0.631 97 A CB -0.737 18.352 19.000 0.148 0.000 0.814 97 A HN 0.567 nan 8.150 nan 0.000 0.446 98 A N -0.282 122.492 122.820 -0.076 0.000 1.877 98 A HA -0.057 4.263 4.320 0.000 0.000 0.216 98 A C 2.168 179.715 177.584 -0.062 0.000 1.186 98 A CA 1.555 53.562 52.037 -0.050 0.000 0.620 98 A CB -0.600 18.375 19.000 -0.042 0.000 0.822 98 A HN 0.534 nan 8.150 nan 0.000 0.443 99 L N -0.253 120.911 121.223 -0.099 0.000 2.012 99 L HA -0.179 4.161 4.340 0.000 0.000 0.210 99 L C 2.683 179.507 176.870 -0.077 0.000 1.073 99 L CA 2.567 57.352 54.840 -0.090 0.000 0.748 99 L CB -1.292 40.697 42.059 -0.115 0.000 0.891 99 L HN 0.411 nan 8.230 nan 0.000 0.431 100 A N -0.595 122.160 122.820 -0.107 0.000 1.902 100 A HA -0.267 4.053 4.320 0.000 0.000 0.217 100 A C 2.222 179.805 177.584 -0.001 0.000 1.181 100 A CA 1.715 53.726 52.037 -0.043 0.000 0.623 100 A CB -0.683 18.310 19.000 -0.012 0.000 0.818 100 A HN 0.662 nan 8.150 nan 0.000 0.443 101 Q N -0.195 119.604 119.800 -0.001 0.000 2.084 101 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 101 Q C 2.236 178.236 176.000 0.001 0.000 0.978 101 Q CA 1.774 57.583 55.803 0.010 0.000 0.844 101 Q CB -0.396 28.349 28.738 0.012 0.000 0.898 101 Q HN 0.561 nan 8.270 nan 0.000 0.426 102 A N 1.163 123.977 122.820 -0.011 0.000 1.940 102 A HA -0.150 4.170 4.320 0.000 0.000 0.219 102 A C 1.987 179.567 177.584 -0.008 0.000 1.176 102 A CA 1.281 53.312 52.037 -0.011 0.000 0.631 102 A CB -0.278 18.711 19.000 -0.019 0.000 0.814 102 A HN 0.251 nan 8.150 nan 0.000 0.446 103 R N -1.541 118.954 120.500 -0.008 0.000 2.312 103 R HA 0.157 4.497 4.340 0.000 0.000 0.205 103 R C 1.142 177.447 176.300 0.007 0.000 0.904 103 R CA 0.719 56.816 56.100 -0.004 0.000 1.052 103 R CB -0.442 29.852 30.300 -0.010 0.000 1.014 103 R HN 0.833 nan 8.270 nan 0.000 0.503 104 G N 1.760 110.568 108.800 0.012 0.000 2.225 104 G HA2 -0.255 3.705 3.960 0.000 0.000 0.264 104 G HA3 -0.255 3.705 3.960 0.000 0.000 0.264 104 G C 0.137 175.057 174.900 0.032 0.000 1.060 104 G CA 0.497 45.609 45.100 0.019 0.000 0.833 104 G HN 0.283 nan 8.290 nan 0.000 0.498 105 V N -3.182 116.759 119.914 0.044 0.000 2.815 105 V HA 0.943 5.063 4.120 0.000 0.000 0.314 105 V C -2.171 173.986 176.094 0.105 0.000 1.064 105 V CA -2.959 59.385 62.300 0.074 0.000 0.952 105 V CB 2.104 33.974 31.823 0.079 0.000 1.020 105 V HN 0.054 nan 8.190 nan 0.000 0.439 106 P HA 0.290 nan 4.420 nan 0.000 0.271 106 P C -1.620 175.831 177.300 0.252 0.000 1.216 106 P CA 0.246 63.428 63.100 0.137 0.000 0.776 106 P CB 0.099 31.838 31.700 0.065 0.000 0.881 107 Y N 3.511 123.847 120.300 0.059 0.000 2.331 107 Y HA 0.512 5.062 4.550 0.000 0.000 0.334 107 Y C -1.589 174.340 175.900 0.049 0.000 0.960 107 Y CA -1.392 56.747 58.100 0.065 0.000 1.130 107 Y CB 0.928 39.406 38.460 0.031 0.000 1.164 107 Y HN 0.124 nan 8.280 nan 0.000 0.458 108 L N 9.799 130.904 121.223 -0.196 0.000 2.335 108 L HA 0.484 4.824 4.340 0.000 0.000 0.268 108 L C -2.342 174.225 176.870 -0.505 0.000 1.037 108 L CA -1.645 53.015 54.840 -0.300 0.000 0.895 108 L CB 1.049 43.078 42.059 -0.050 0.000 1.266 108 L HN 0.490 nan 8.230 nan 0.000 0.439 109 P HA 0.188 nan 4.420 nan 0.000 0.277 109 P C 0.085 177.271 177.300 -0.189 0.000 1.240 109 P CA -0.327 62.425 63.100 -0.579 0.000 0.798 109 P CB 1.218 32.591 31.700 -0.546 0.000 0.979 110 G N 1.119 109.879 108.800 -0.067 0.000 2.380 110 G HA2 0.498 4.458 3.960 0.000 0.000 0.262 110 G HA3 0.498 4.458 3.960 0.000 0.000 0.262 110 G C -0.110 174.807 174.900 0.028 0.000 1.243 110 G CA -0.364 44.757 45.100 0.034 0.000 0.865 110 G HN 0.487 nan 8.290 nan 0.000 0.513 111 V N 0.935 120.885 119.914 0.060 0.000 3.074 111 V HA 0.717 4.837 4.120 0.000 0.000 0.314 111 V C 0.281 176.328 176.094 -0.079 0.000 1.117 111 V CA -0.949 61.369 62.300 0.030 0.000 1.014 111 V CB 1.817 33.702 31.823 0.103 0.000 1.057 111 V HN 0.622 nan 8.190 nan 0.000 0.438 112 L N 0.421 121.566 121.223 -0.129 0.000 2.678 112 L HA 0.295 4.635 4.340 0.000 0.000 0.211 112 L C 1.267 178.225 176.870 0.147 0.000 1.043 112 L CA 0.962 55.645 54.840 -0.261 0.000 0.881 112 L CB 0.801 42.472 42.059 -0.647 0.000 1.361 112 L HN 1.006 nan 8.230 nan 0.000 0.484 113 T N -3.217 111.383 114.554 0.078 0.000 2.927 113 T HA 0.328 4.678 4.350 0.000 0.000 0.281 113 T C -2.110 172.664 174.700 0.124 0.000 0.998 113 T CA -1.828 60.367 62.100 0.159 0.000 1.019 113 T CB 1.686 70.595 68.868 0.069 0.000 1.061 113 T HN -0.216 nan 8.240 nan 0.000 0.518 114 P HA -0.046 nan 4.420 nan 0.000 0.216 114 P C 1.555 178.893 177.300 0.064 0.000 1.150 114 P CA 1.099 64.273 63.100 0.123 0.000 0.837 114 P CB -0.206 31.652 31.700 0.263 0.000 0.786 115 T N -0.421 114.171 114.554 0.063 0.000 2.746 115 T HA -0.149 4.201 4.350 0.000 0.000 0.267 115 T C 1.592 176.284 174.700 -0.013 0.000 1.039 115 T CA 1.342 63.461 62.100 0.032 0.000 1.142 115 T CB -0.659 68.230 68.868 0.035 0.000 0.866 115 T HN 0.338 nan 8.240 nan 0.000 0.444 116 E N 0.505 120.693 120.200 -0.020 0.000 2.110 116 E HA -0.079 4.271 4.350 0.000 0.000 0.193 116 E C 2.356 178.900 176.600 -0.093 0.000 0.988 116 E CA 0.807 57.184 56.400 -0.038 0.000 0.804 116 E CB -0.255 29.432 29.700 -0.022 0.000 0.745 116 E HN 0.239 nan 8.360 nan 0.000 0.458 117 V N 1.729 121.536 119.914 -0.179 0.000 2.287 117 V HA -0.297 3.823 4.120 0.000 0.000 0.248 117 V C 2.041 177.916 176.094 -0.364 0.000 1.053 117 V CA 2.079 64.152 62.300 -0.378 0.000 1.027 117 V CB -0.533 30.747 31.823 -0.906 0.000 0.646 117 V HN 0.256 nan 8.190 nan 0.000 0.447 118 E N -0.172 119.868 120.200 -0.268 0.000 2.085 118 E HA -0.244 4.106 4.350 0.000 0.000 0.194 118 E C 2.460 179.013 176.600 -0.078 0.000 0.994 118 E CA 1.359 57.688 56.400 -0.118 0.000 0.801 118 E CB -0.222 29.479 29.700 0.002 0.000 0.743 118 E HN 0.542 nan 8.360 nan 0.000 0.453 119 R N 0.396 120.858 120.500 -0.063 0.000 2.075 119 R HA -0.070 4.270 4.340 0.000 0.000 0.232 119 R C 2.380 178.655 176.300 -0.042 0.000 1.126 119 R CA 1.096 57.175 56.100 -0.035 0.000 0.963 119 R CB -0.273 30.016 30.300 -0.020 0.000 0.858 119 R HN 0.116 nan 8.270 nan 0.000 0.435 120 A N 1.169 123.945 122.820 -0.072 0.000 1.902 120 A HA -0.120 4.200 4.320 0.000 0.000 0.217 120 A C 2.154 179.688 177.584 -0.084 0.000 1.181 120 A CA 1.097 53.088 52.037 -0.077 0.000 0.623 120 A CB -0.527 18.402 19.000 -0.118 0.000 0.818 120 A HN 0.180 nan 8.150 nan 0.000 0.443 121 L N -0.718 120.437 121.223 -0.113 0.000 2.079 121 L HA -0.218 4.122 4.340 0.000 0.000 0.210 121 L C 3.029 179.871 176.870 -0.046 0.000 1.081 121 L CA 1.039 55.824 54.840 -0.091 0.000 0.752 121 L CB -0.453 41.547 42.059 -0.099 0.000 0.896 121 L HN 0.448 nan 8.230 nan 0.000 0.433 122 A N -0.372 122.427 122.820 -0.034 0.000 2.070 122 A HA -0.109 4.211 4.320 0.000 0.000 0.220 122 A C 2.024 179.604 177.584 -0.007 0.000 1.159 122 A CA 1.158 53.186 52.037 -0.014 0.000 0.656 122 A CB -0.501 18.494 19.000 -0.008 0.000 0.800 122 A HN 0.431 nan 8.150 nan 0.000 0.453 123 L N -1.179 120.041 121.223 -0.005 0.000 2.611 123 L HA 0.224 4.564 4.340 0.000 0.000 0.229 123 L C 1.495 178.371 176.870 0.010 0.000 1.137 123 L CA 0.440 55.287 54.840 0.012 0.000 0.901 123 L CB -0.178 41.902 42.059 0.035 0.000 1.098 123 L HN 0.551 nan 8.230 nan 0.000 0.456 124 G N 0.769 109.564 108.800 -0.009 0.000 2.137 124 G HA2 -0.268 3.692 3.960 0.000 0.000 0.237 124 G HA3 -0.268 3.692 3.960 0.000 0.000 0.237 124 G C -0.019 174.866 174.900 -0.025 0.000 1.002 124 G CA -0.212 44.880 45.100 -0.013 0.000 0.702 124 G HN 0.251 nan 8.290 nan 0.000 0.515 125 L N 1.114 122.310 121.223 -0.044 0.000 2.287 125 L HA 0.618 4.958 4.340 0.000 0.000 0.287 125 L C 1.149 177.941 176.870 -0.130 0.000 1.022 125 L CA 0.014 54.809 54.840 -0.076 0.000 0.814 125 L CB 1.916 43.925 42.059 -0.083 0.000 1.217 125 L HN 0.301 nan 8.230 nan 0.000 0.420 126 S N 0.539 116.154 115.700 -0.142 0.000 2.733 126 S HA 0.385 4.855 4.470 0.000 0.000 0.247 126 S C 0.290 174.745 174.600 -0.241 0.000 1.043 126 S CA -0.164 57.922 58.200 -0.190 0.000 1.066 126 S CB 0.869 63.991 63.200 -0.130 0.000 1.045 126 S HN 0.524 nan 8.310 nan 0.000 0.586 127 A N 2.153 124.846 122.820 -0.211 0.000 2.277 127 A HA 0.788 5.108 4.320 0.000 0.000 0.318 127 A C -0.618 176.834 177.584 -0.220 0.000 1.339 127 A CA -0.586 51.321 52.037 -0.216 0.000 0.875 127 A CB 0.424 19.333 19.000 -0.151 0.000 1.158 127 A HN 0.502 nan 8.150 nan 0.000 0.514 128 L N 1.662 122.728 121.223 -0.262 0.000 2.370 128 L HA 0.535 4.875 4.340 0.000 0.000 0.266 128 L C 0.167 177.074 176.870 0.062 0.000 1.002 128 L CA -0.946 53.803 54.840 -0.152 0.000 0.818 128 L CB 2.229 44.176 42.059 -0.187 0.000 1.325 128 L HN 0.770 nan 8.230 nan 0.000 0.418 129 K N 1.490 121.944 120.400 0.091 0.000 2.270 129 K HA 0.281 4.601 4.320 0.000 0.000 0.276 129 K C -1.284 175.539 176.600 0.373 0.000 1.023 129 K CA -0.221 56.190 56.287 0.208 0.000 0.955 129 K CB 0.799 33.364 32.500 0.108 0.000 0.975 129 K HN 0.416 nan 8.250 nan 0.000 0.471 130 F N 6.331 126.452 119.950 0.285 0.000 2.375 130 F HA 0.460 4.987 4.527 0.000 0.000 0.361 130 F C -1.687 174.260 175.800 0.245 0.000 1.117 130 F CA -0.841 57.299 58.000 0.234 0.000 1.037 130 F CB 0.569 39.654 39.000 0.142 0.000 1.192 130 F HN 0.525 nan 8.300 nan 0.000 0.452 131 F N 8.788 128.489 119.950 -0.416 0.000 2.615 131 F HA 0.607 5.134 4.527 0.000 0.000 0.312 131 F C -2.913 172.717 175.800 -0.283 0.000 1.119 131 F CA -2.289 55.586 58.000 -0.209 0.000 0.979 131 F CB 1.899 40.866 39.000 -0.055 0.000 1.266 131 F HN 0.230 nan 8.300 nan 0.000 0.444 132 P HA 0.321 nan 4.420 nan 0.000 0.287 132 P C -0.380 176.805 177.300 -0.193 0.000 1.281 132 P CA -0.102 62.449 63.100 -0.915 0.000 0.781 132 P CB 1.566 32.721 31.700 -0.907 0.000 0.903 133 A N 4.210 127.051 122.820 0.035 0.000 1.854 133 A HA -0.141 4.179 4.320 0.000 0.000 0.214 133 A C 2.006 179.738 177.584 0.247 0.000 1.192 133 A CA 1.256 53.486 52.037 0.323 0.000 0.611 133 A CB -0.897 18.356 19.000 0.422 0.000 0.832 133 A HN 0.433 nan 8.150 nan 0.000 0.442 134 E N -0.392 119.860 120.200 0.087 0.000 2.047 134 E HA -0.095 4.255 4.350 0.000 0.000 0.191 134 E C -0.122 176.437 176.600 -0.069 0.000 0.987 134 E CA 1.484 57.859 56.400 -0.042 0.000 0.799 134 E CB -1.658 27.939 29.700 -0.172 0.000 0.752 134 E HN 0.435 nan 8.360 nan 0.000 0.449 135 P HA -0.106 nan 4.420 nan 0.000 0.219 135 P C 0.491 177.597 177.300 -0.324 0.000 1.146 135 P CA 0.958 63.917 63.100 -0.235 0.000 0.808 135 P CB -0.081 31.425 31.700 -0.322 0.000 0.779 136 F N -0.470 119.438 119.950 -0.070 0.000 2.819 136 F HA 0.200 4.727 4.527 0.000 0.000 0.294 136 F C 0.619 176.454 175.800 0.060 0.000 1.166 136 F CA -0.199 57.788 58.000 -0.021 0.000 1.374 136 F CB -0.474 38.479 39.000 -0.079 0.000 0.956 136 F HN -0.217 nan 8.300 nan 0.000 0.509 137 Q N -0.325 119.537 119.800 0.102 0.000 2.463 137 Q HA -0.212 4.128 4.340 0.000 0.000 0.299 137 Q C 1.662 177.651 176.000 -0.019 0.000 1.353 137 Q CA 0.574 56.380 55.803 0.006 0.000 0.828 137 Q CB -1.786 26.936 28.738 -0.026 0.000 1.157 137 Q HN 0.723 nan 8.270 nan 0.000 0.436 138 G N 0.102 108.952 108.800 0.082 0.000 2.574 138 G HA2 -0.304 3.657 3.960 0.000 0.000 0.220 138 G HA3 -0.304 3.657 3.960 0.000 0.000 0.220 138 G C 1.304 175.988 174.900 -0.361 0.000 1.173 138 G CA 1.257 46.339 45.100 -0.031 0.000 0.772 138 G HN 0.359 nan 8.290 nan 0.000 0.585 139 V N 0.616 120.244 119.914 -0.478 0.000 2.295 139 V HA -0.195 3.925 4.120 0.000 0.000 0.246 139 V C 2.947 178.801 176.094 -0.399 0.000 1.049 139 V CA 2.338 64.289 62.300 -0.581 0.000 1.024 139 V CB -0.504 30.943 31.823 -0.627 0.000 0.648 139 V HN 0.344 nan 8.190 nan 0.000 0.447 140 R N -0.560 119.741 120.500 -0.331 0.000 2.090 140 R HA -0.060 4.280 4.340 0.000 0.000 0.228 140 R C 2.221 178.326 176.300 -0.325 0.000 1.110 140 R CA 1.094 57.030 56.100 -0.274 0.000 0.973 140 R CB -0.490 29.685 30.300 -0.208 0.000 0.869 140 R HN 0.394 nan 8.270 nan 0.000 0.440 141 V N 1.570 121.238 119.914 -0.410 0.000 2.295 141 V HA -0.221 3.899 4.120 0.000 0.000 0.246 141 V C 2.246 177.783 176.094 -0.928 0.000 1.049 141 V CA 1.683 63.593 62.300 -0.651 0.000 1.024 141 V CB -0.413 31.035 31.823 -0.627 0.000 0.648 141 V HN 0.281 nan 8.190 nan 0.000 0.447 142 L N -0.353 120.363 121.223 -0.844 0.000 2.201 142 L HA -0.157 4.183 4.340 0.000 0.000 0.212 142 L C 2.677 179.357 176.870 -0.317 0.000 1.105 142 L CA 1.513 55.948 54.840 -0.676 0.000 0.775 142 L CB -0.590 41.142 42.059 -0.544 0.000 0.913 142 L HN 0.294 nan 8.230 nan 0.000 0.440 143 R N 0.671 121.003 120.500 -0.280 0.000 2.081 143 R HA -0.171 4.169 4.340 0.000 0.000 0.235 143 R C 2.369 178.608 176.300 -0.102 0.000 1.131 143 R CA 1.525 57.532 56.100 -0.154 0.000 0.960 143 R CB -0.253 29.951 30.300 -0.159 0.000 0.856 143 R HN 0.304 nan 8.270 nan 0.000 0.436 144 A N -0.145 122.584 122.820 -0.151 0.000 1.933 144 A HA -0.156 4.164 4.320 0.000 0.000 0.218 144 A C 1.739 179.397 177.584 0.124 0.000 1.175 144 A CA 1.130 53.139 52.037 -0.048 0.000 0.628 144 A CB -0.656 18.296 19.000 -0.080 0.000 0.814 144 A HN 0.462 nan 8.150 nan 0.000 0.444 145 Y N -0.402 119.873 120.300 -0.041 0.000 2.457 145 Y HA 0.125 4.676 4.550 0.000 0.000 0.292 145 Y C 2.815 178.810 175.900 0.160 0.000 1.125 145 Y CA -0.178 57.991 58.100 0.114 0.000 1.254 145 Y CB -1.209 37.344 38.460 0.155 0.000 1.012 145 Y HN 0.349 nan 8.280 nan 0.000 0.555 146 A N 0.322 123.278 122.820 0.228 0.000 1.940 146 A HA -0.215 4.105 4.320 0.000 0.000 0.219 146 A C 2.093 179.744 177.584 0.113 0.000 1.176 146 A CA 1.925 54.064 52.037 0.171 0.000 0.631 146 A CB -0.474 18.581 19.000 0.092 0.000 0.814 146 A HN 0.500 nan 8.150 nan 0.000 0.446 147 E N -0.484 119.755 120.200 0.064 0.000 2.051 147 E HA -0.068 4.282 4.350 0.000 0.000 0.189 147 E C 2.030 178.610 176.600 -0.034 0.000 0.979 147 E CA 1.400 57.807 56.400 0.011 0.000 0.803 147 E CB -0.260 29.432 29.700 -0.012 0.000 0.761 147 E HN 0.604 nan 8.360 nan 0.000 0.451 148 V N -1.690 118.159 119.914 -0.108 0.000 2.878 148 V HA 0.071 4.191 4.120 0.000 0.000 0.250 148 V C 0.532 176.373 176.094 -0.422 0.000 1.075 148 V CA 0.722 62.819 62.300 -0.338 0.000 1.096 148 V CB -0.186 31.301 31.823 -0.560 0.000 0.724 148 V HN 0.032 nan 8.190 nan 0.000 0.467 149 F N 2.119 122.112 119.950 0.071 0.000 2.542 149 F HA 0.526 5.053 4.527 0.000 0.000 0.323 149 F C -1.739 174.109 175.800 0.080 0.000 1.411 149 F CA -2.718 55.317 58.000 0.057 0.000 1.124 149 F CB 0.870 39.909 39.000 0.064 0.000 1.331 149 F HN 0.083 nan 8.300 nan 0.000 0.560 150 P HA -0.136 nan 4.420 nan 0.000 0.233 150 P C 1.033 178.393 177.300 0.100 0.000 1.167 150 P CA 1.041 64.221 63.100 0.133 0.000 0.770 150 P CB 0.258 32.004 31.700 0.077 0.000 0.837 151 E N 0.170 120.425 120.200 0.092 0.000 2.502 151 E HA 0.035 4.385 4.350 0.000 0.000 0.194 151 E C 0.064 176.656 176.600 -0.014 0.000 1.062 151 E CA 0.196 56.618 56.400 0.036 0.000 0.867 151 E CB -0.306 29.413 29.700 0.031 0.000 0.888 151 E HN 0.053 nan 8.360 nan 0.000 0.510 152 V N 2.692 122.597 119.914 -0.014 0.000 2.483 152 V HA 0.350 4.470 4.120 0.000 0.000 0.295 152 V C 0.248 176.208 176.094 -0.224 0.000 1.035 152 V CA -0.896 61.281 62.300 -0.206 0.000 0.896 152 V CB 1.546 33.144 31.823 -0.375 0.000 0.986 152 V HN 0.250 nan 8.190 nan 0.000 0.447 153 R N 3.047 123.363 120.500 -0.307 0.000 2.589 153 R HA 0.736 5.076 4.340 0.000 0.000 0.293 153 R C -1.711 174.392 176.300 -0.329 0.000 0.963 153 R CA -0.524 55.470 56.100 -0.177 0.000 0.905 153 R CB 1.439 31.696 30.300 -0.072 0.000 1.144 153 R HN 0.399 nan 8.270 nan 0.000 0.459 154 F N 1.599 121.585 119.950 0.061 0.000 2.507 154 F HA 0.451 4.978 4.527 0.000 0.000 0.327 154 F C -0.007 175.844 175.800 0.085 0.000 1.068 154 F CA -1.119 56.934 58.000 0.089 0.000 0.965 154 F CB 2.113 41.182 39.000 0.116 0.000 1.192 154 F HN 0.333 nan 8.300 nan 0.000 0.476 155 L N 5.745 127.156 121.223 0.313 0.000 2.408 155 L HA 0.439 4.779 4.340 0.000 0.000 0.257 155 L C -2.475 174.558 176.870 0.272 0.000 1.053 155 L CA -2.060 52.907 54.840 0.212 0.000 0.922 155 L CB 0.979 43.115 42.059 0.129 0.000 1.261 155 L HN 0.267 nan 8.230 nan 0.000 0.458 156 P HA 0.207 nan 4.420 nan 0.000 0.271 156 P C -0.923 176.498 177.300 0.202 0.000 1.216 156 P CA 0.052 63.327 63.100 0.290 0.000 0.776 156 P CB 1.439 33.253 31.700 0.190 0.000 0.881 157 T N 0.577 115.304 114.554 0.289 0.000 2.982 157 T HA 0.663 5.013 4.350 0.000 0.000 0.321 157 T C -0.517 174.412 174.700 0.381 0.000 1.229 157 T CA -0.277 61.999 62.100 0.294 0.000 1.044 157 T CB 1.731 70.772 68.868 0.287 0.000 1.184 157 T HN 0.684 nan 8.240 nan 0.000 0.477 158 G N 0.446 109.429 108.800 0.306 0.000 2.881 158 G HA2 0.445 4.405 3.960 0.000 0.000 0.597 158 G HA3 0.445 4.405 3.960 0.000 0.000 0.597 158 G C 0.659 175.631 174.900 0.120 0.000 1.188 158 G CA 0.166 45.416 45.100 0.250 0.000 1.218 158 G HN 1.753 nan 8.290 nan 0.000 0.544 159 G N 0.324 109.203 108.800 0.132 0.000 2.153 159 G HA2 -0.224 3.736 3.960 0.000 0.000 0.252 159 G HA3 -0.224 3.736 3.960 0.000 0.000 0.252 159 G C 0.654 175.592 174.900 0.062 0.000 0.994 159 G CA 0.538 45.688 45.100 0.084 0.000 0.698 159 G HN 1.483 nan 8.290 nan 0.000 0.521 160 I N 0.289 120.884 120.570 0.042 0.000 2.529 160 I HA 0.372 4.542 4.170 0.000 0.000 0.284 160 I C 0.762 176.673 176.117 -0.344 0.000 1.082 160 I CA 0.385 61.617 61.300 -0.114 0.000 1.406 160 I CB 0.920 38.770 38.000 -0.251 0.000 1.405 160 I HN 0.029 nan 8.210 nan 0.000 0.548 161 K N 4.136 124.304 120.400 -0.386 0.000 2.466 161 K HA 0.302 4.622 4.320 0.000 0.000 0.260 161 K C 0.336 176.484 176.600 -0.754 0.000 1.011 161 K CA -0.840 55.054 56.287 -0.656 0.000 0.871 161 K CB 2.011 34.356 32.500 -0.258 0.000 1.404 161 K HN 0.438 nan 8.250 nan 0.000 0.450 162 E N 1.454 121.294 120.200 -0.601 0.000 2.114 162 E HA -0.288 4.062 4.350 0.000 0.000 0.199 162 E C 1.384 177.828 176.600 -0.261 0.000 1.008 162 E CA 2.080 58.307 56.400 -0.287 0.000 0.810 162 E CB 0.081 29.739 29.700 -0.070 0.000 0.739 162 E HN 0.580 nan 8.360 nan 0.000 0.456 163 E N 0.278 120.267 120.200 -0.352 0.000 2.209 163 E HA -0.231 4.119 4.350 0.000 0.000 0.196 163 E C 1.510 177.891 176.600 -0.364 0.000 0.993 163 E CA 1.260 57.431 56.400 -0.381 0.000 0.819 163 E CB -0.275 29.148 29.700 -0.462 0.000 0.745 163 E HN 0.485 nan 8.360 nan 0.000 0.477 164 H N 0.266 119.282 119.070 -0.090 0.000 2.562 164 H HA 0.180 4.736 4.556 0.000 0.000 0.267 164 H C 2.172 177.561 175.328 0.101 0.000 0.959 164 H CA 0.389 56.450 56.048 0.022 0.000 1.204 164 H CB 0.202 30.033 29.762 0.115 0.000 1.430 164 H HN 0.199 nan 8.280 nan 0.000 0.545 165 L N 0.780 122.051 121.223 0.080 0.000 2.083 165 L HA -0.074 4.266 4.340 0.000 0.000 0.209 165 L C -0.399 176.531 176.870 0.101 0.000 1.083 165 L CA 0.928 55.839 54.840 0.118 0.000 0.752 165 L CB -1.495 40.583 42.059 0.031 0.000 0.899 165 L HN 0.177 nan 8.230 nan 0.000 0.433 166 P HA -0.190 nan 4.420 nan 0.000 0.216 166 P C 1.219 178.488 177.300 -0.051 0.000 1.153 166 P CA 1.638 64.684 63.100 -0.089 0.000 0.858 166 P CB -0.063 31.497 31.700 -0.234 0.000 0.789 167 H N -3.321 115.758 119.070 0.015 0.000 2.423 167 H HA -0.079 4.477 4.556 0.000 0.000 0.297 167 H C 1.569 176.828 175.328 -0.115 0.000 1.075 167 H CA 0.775 56.776 56.048 -0.078 0.000 1.342 167 H CB -0.451 29.221 29.762 -0.150 0.000 1.395 167 H HN 0.222 nan 8.280 nan 0.000 0.530 168 Y N 0.043 120.400 120.300 0.095 0.000 2.439 168 Y HA -0.082 4.468 4.550 0.000 0.000 0.292 168 Y C 2.544 178.472 175.900 0.047 0.000 1.130 168 Y CA 0.449 58.580 58.100 0.052 0.000 1.254 168 Y CB 0.008 38.495 38.460 0.045 0.000 1.000 168 Y HN 0.248 nan 8.280 nan 0.000 0.554 169 A N 0.176 123.102 122.820 0.177 0.000 1.933 169 A HA -0.148 4.172 4.320 0.000 0.000 0.218 169 A C 2.321 179.958 177.584 0.088 0.000 1.175 169 A CA 1.664 53.772 52.037 0.118 0.000 0.628 169 A CB -0.987 18.062 19.000 0.081 0.000 0.814 169 A HN 0.370 nan 8.150 nan 0.000 0.444 170 A N -0.873 121.991 122.820 0.073 0.000 2.206 170 A HA 0.358 4.679 4.320 0.000 0.000 0.211 170 A C 0.868 178.478 177.584 0.043 0.000 1.158 170 A CA -0.043 52.023 52.037 0.049 0.000 0.761 170 A CB -0.428 18.594 19.000 0.037 0.000 0.801 170 A HN 0.436 nan 8.150 nan 0.000 0.473 171 L N 0.849 122.107 121.223 0.059 0.000 2.367 171 L HA 0.162 4.502 4.340 0.000 0.000 0.275 171 L C -1.024 175.889 176.870 0.072 0.000 1.129 171 L CA -1.378 53.496 54.840 0.057 0.000 0.839 171 L CB 0.911 43.016 42.059 0.078 0.000 1.133 171 L HN 0.163 nan 8.230 nan 0.000 0.453 172 P HA -0.040 nan 4.420 nan 0.000 0.236 172 P C 0.141 177.494 177.300 0.087 0.000 1.177 172 P CA 0.637 63.777 63.100 0.067 0.000 0.773 172 P CB 0.149 31.882 31.700 0.056 0.000 0.878 173 N N -0.071 118.702 118.700 0.121 0.000 2.338 173 N HA 0.101 4.841 4.740 0.000 0.000 0.251 173 N C -0.269 175.359 175.510 0.196 0.000 1.199 173 N CA -0.273 52.877 53.050 0.167 0.000 0.879 173 N CB -0.524 38.115 38.487 0.254 0.000 1.159 173 N HN 0.123 nan 8.380 nan 0.000 0.514 174 L N 0.843 122.156 121.223 0.151 0.000 2.289 174 L HA 0.306 4.646 4.340 0.000 0.000 0.285 174 L C 1.180 178.108 176.870 0.097 0.000 1.049 174 L CA -0.731 54.201 54.840 0.153 0.000 0.804 174 L CB 1.823 43.970 42.059 0.147 0.000 1.195 174 L HN 0.048 nan 8.230 nan 0.000 0.428 175 L N 3.888 125.161 121.223 0.083 0.000 2.068 175 L HA 0.337 4.677 4.340 0.000 0.000 0.204 175 L C 0.581 177.471 176.870 0.034 0.000 1.076 175 L CA 1.377 56.236 54.840 0.030 0.000 0.753 175 L CB 0.057 42.114 42.059 -0.005 0.000 0.910 175 L HN 0.758 nan 8.230 nan 0.000 0.439 176 A N -2.203 120.653 122.820 0.058 0.000 2.586 176 A HA 0.591 4.911 4.320 0.000 0.000 0.291 176 A C -1.592 176.036 177.584 0.074 0.000 1.062 176 A CA -0.402 51.670 52.037 0.059 0.000 0.666 176 A CB 0.604 19.626 19.000 0.036 0.000 1.281 176 A HN -0.173 nan 8.150 nan 0.000 0.421 177 V N 0.826 120.787 119.914 0.078 0.000 2.435 177 V HA 0.699 4.819 4.120 0.000 0.000 0.290 177 V C 0.817 177.011 176.094 0.167 0.000 1.030 177 V CA 0.311 62.651 62.300 0.066 0.000 0.881 177 V CB 1.520 33.356 31.823 0.022 0.000 0.983 177 V HN 1.406 nan 8.190 nan 0.000 0.445 178 G N 2.125 111.033 108.800 0.181 0.000 2.420 178 G HA2 0.832 4.792 3.960 0.000 0.000 0.331 178 G HA3 0.832 4.792 3.960 0.000 0.000 0.331 178 G C -0.286 174.826 174.900 0.354 0.000 1.168 178 G CA -0.227 45.003 45.100 0.217 0.000 0.936 178 G HN 1.254 nan 8.290 nan 0.000 0.479 179 G N -0.849 108.131 108.800 0.300 0.000 2.325 179 G HA2 0.486 4.446 3.960 0.000 0.000 0.297 179 G HA3 0.486 4.446 3.960 0.000 0.000 0.297 179 G C 0.553 175.555 174.900 0.170 0.000 1.448 179 G CA 0.614 45.940 45.100 0.376 0.000 0.838 179 G HN 1.377 nan 8.290 nan 0.000 0.579 180 S N -1.357 114.469 115.700 0.211 0.000 2.527 180 S HA -0.016 4.454 4.470 0.000 0.000 0.222 180 S C 1.847 176.495 174.600 0.080 0.000 0.985 180 S CA 1.250 59.504 58.200 0.089 0.000 0.921 180 S CB -0.566 62.698 63.200 0.107 0.000 0.772 180 S HN 1.339 nan 8.310 nan 0.000 0.529 181 W N 2.411 123.737 121.300 0.044 0.000 2.342 181 W HA -0.014 4.646 4.660 0.000 0.000 0.297 181 W C 1.266 177.802 176.519 0.029 0.000 1.213 181 W CA 0.635 58.003 57.345 0.039 0.000 1.251 181 W CB -0.659 28.828 29.460 0.046 0.000 1.136 181 W HN 0.201 nan 8.180 nan 0.000 0.526 182 L N 0.860 121.453 121.223 -1.051 0.000 2.187 182 L HA -0.168 4.172 4.340 0.000 0.000 0.213 182 L C 1.999 178.658 176.870 -0.352 0.000 1.100 182 L CA 1.067 55.391 54.840 -0.860 0.000 0.765 182 L CB -0.575 40.943 42.059 -0.901 0.000 0.904 182 L HN 0.160 nan 8.230 nan 0.000 0.437 183 L N -0.635 120.453 121.223 -0.226 0.000 2.872 183 L HA 0.165 4.505 4.340 0.000 0.000 0.245 183 L C 0.023 176.859 176.870 -0.058 0.000 1.211 183 L CA -0.362 54.405 54.840 -0.120 0.000 1.013 183 L CB 0.070 42.071 42.059 -0.097 0.000 1.326 183 L HN 0.151 nan 8.230 nan 0.000 0.525 184 Q N 1.401 121.177 119.800 -0.040 0.000 2.267 184 Q HA 0.574 4.914 4.340 0.000 0.000 0.255 184 Q C 0.686 176.685 176.000 -0.002 0.000 0.923 184 Q CA 0.400 56.205 55.803 0.004 0.000 0.925 184 Q CB 1.758 30.523 28.738 0.044 0.000 1.195 184 Q HN 0.384 nan 8.270 nan 0.000 0.417 185 G N 3.026 111.827 108.800 0.002 0.000 2.582 185 G HA2 -0.223 3.737 3.960 0.000 0.000 0.222 185 G HA3 -0.223 3.737 3.960 0.000 0.000 0.222 185 G C -0.309 174.586 174.900 -0.007 0.000 1.311 185 G CA -0.367 44.734 45.100 0.001 0.000 0.915 185 G HN 0.767 nan 8.290 nan 0.000 0.528 186 N N -0.533 118.164 118.700 -0.005 0.000 2.322 186 N HA 0.483 5.223 4.740 0.000 0.000 0.270 186 N C 1.787 177.288 175.510 -0.013 0.000 1.286 186 N CA 0.005 53.050 53.050 -0.008 0.000 0.948 186 N CB 0.091 38.575 38.487 -0.004 0.000 1.164 186 N HN 0.595 nan 8.380 nan 0.000 0.551 187 L N -1.439 119.776 121.223 -0.013 0.000 2.141 187 L HA -0.076 4.264 4.340 0.000 0.000 0.209 187 L C 2.427 179.288 176.870 -0.015 0.000 1.094 187 L CA 1.329 56.159 54.840 -0.017 0.000 0.763 187 L CB -0.509 41.541 42.059 -0.015 0.000 0.908 187 L HN 0.742 nan 8.230 nan 0.000 0.437 188 E N 0.660 120.854 120.200 -0.010 0.000 2.106 188 E HA -0.227 4.123 4.350 0.000 0.000 0.192 188 E C 2.215 178.811 176.600 -0.007 0.000 0.984 188 E CA 1.131 57.527 56.400 -0.006 0.000 0.806 188 E CB 0.077 29.775 29.700 -0.002 0.000 0.750 188 E HN 0.450 nan 8.360 nan 0.000 0.458 189 A N 0.623 123.439 122.820 -0.007 0.000 1.902 189 A HA -0.118 4.202 4.320 0.000 0.000 0.217 189 A C 2.396 179.969 177.584 -0.019 0.000 1.181 189 A CA 1.367 53.401 52.037 -0.005 0.000 0.623 189 A CB -0.635 18.364 19.000 -0.001 0.000 0.818 189 A HN 0.220 nan 8.150 nan 0.000 0.443 190 V N 0.045 119.940 119.914 -0.032 0.000 2.343 190 V HA -0.283 3.837 4.120 0.000 0.000 0.247 190 V C 2.621 178.685 176.094 -0.050 0.000 1.051 190 V CA 2.223 64.488 62.300 -0.058 0.000 1.036 190 V CB -0.849 30.938 31.823 -0.061 0.000 0.654 190 V HN 0.515 nan 8.190 nan 0.000 0.451 191 R N -0.013 120.469 120.500 -0.030 0.000 2.096 191 R HA -0.207 4.133 4.340 0.000 0.000 0.240 191 R C 2.451 178.744 176.300 -0.012 0.000 1.139 191 R CA 1.730 57.818 56.100 -0.020 0.000 0.952 191 R CB -0.662 29.631 30.300 -0.011 0.000 0.854 191 R HN 0.553 nan 8.270 nan 0.000 0.436 192 A N 1.294 124.112 122.820 -0.004 0.000 1.902 192 A HA -0.191 4.129 4.320 0.000 0.000 0.217 192 A C 1.965 179.561 177.584 0.020 0.000 1.181 192 A CA 1.469 53.512 52.037 0.010 0.000 0.623 192 A CB -0.277 18.732 19.000 0.015 0.000 0.818 192 A HN 0.225 nan 8.150 nan 0.000 0.443 193 K N -0.526 119.878 120.400 0.008 0.000 2.097 193 K HA -0.045 4.275 4.320 0.000 0.000 0.206 193 K C 1.858 178.461 176.600 0.005 0.000 1.049 193 K CA 1.308 57.608 56.287 0.021 0.000 0.933 193 K CB -0.287 32.189 32.500 -0.040 0.000 0.717 193 K HN 0.304 nan 8.250 nan 0.000 0.442 194 V N 1.307 121.195 119.914 -0.043 0.000 2.307 194 V HA -0.231 3.889 4.120 0.000 0.000 0.245 194 V C 2.173 178.276 176.094 0.015 0.000 1.045 194 V CA 1.638 63.916 62.300 -0.037 0.000 1.024 194 V CB -0.422 31.368 31.823 -0.055 0.000 0.651 194 V HN 0.268 nan 8.190 nan 0.000 0.449 195 R N 0.248 120.757 120.500 0.016 0.000 2.081 195 R HA -0.133 4.207 4.340 0.000 0.000 0.235 195 R C 2.441 178.769 176.300 0.047 0.000 1.131 195 R CA 1.507 57.623 56.100 0.027 0.000 0.960 195 R CB -0.663 29.648 30.300 0.019 0.000 0.856 195 R HN 0.533 nan 8.270 nan 0.000 0.436 196 A N 1.355 124.212 122.820 0.061 0.000 1.902 196 A HA -0.142 4.178 4.320 0.000 0.000 0.217 196 A C 2.398 180.048 177.584 0.110 0.000 1.181 196 A CA 1.766 53.850 52.037 0.079 0.000 0.623 196 A CB -0.713 18.343 19.000 0.093 0.000 0.818 196 A HN 0.409 nan 8.150 nan 0.000 0.443 197 A N -0.201 122.714 122.820 0.157 0.000 1.902 197 A HA -0.163 4.157 4.320 0.000 0.000 0.217 197 A C 2.114 179.784 177.584 0.144 0.000 1.181 197 A CA 1.759 53.928 52.037 0.221 0.000 0.623 197 A CB -0.443 18.760 19.000 0.339 0.000 0.818 197 A HN 0.533 nan 8.150 nan 0.000 0.443 198 K N -0.324 120.135 120.400 0.099 0.000 2.097 198 K HA -0.087 4.233 4.320 0.000 0.000 0.206 198 K C 2.283 178.921 176.600 0.062 0.000 1.049 198 K CA 1.124 57.454 56.287 0.072 0.000 0.933 198 K CB -0.319 32.210 32.500 0.049 0.000 0.717 198 K HN 0.457 nan 8.250 nan 0.000 0.442 199 A N 1.422 124.277 122.820 0.057 0.000 1.898 199 A HA -0.089 4.231 4.320 0.000 0.000 0.216 199 A C 2.091 179.701 177.584 0.044 0.000 1.181 199 A CA 1.099 53.162 52.037 0.044 0.000 0.620 199 A CB -0.499 18.523 19.000 0.037 0.000 0.819 199 A HN 0.149 nan 8.150 nan 0.000 0.442 200 L N -0.798 120.458 121.223 0.055 0.000 2.291 200 L HA -0.012 4.328 4.340 0.000 0.000 0.214 200 L C 2.003 178.905 176.870 0.054 0.000 1.120 200 L CA 0.500 55.366 54.840 0.043 0.000 0.799 200 L CB -0.254 41.831 42.059 0.043 0.000 0.925 200 L HN 0.334 nan 8.230 nan 0.000 0.446 201 L N -1.346 119.921 121.223 0.074 0.000 2.558 201 L HA 0.064 4.404 4.340 0.000 0.000 0.225 201 L C 1.146 178.055 176.870 0.065 0.000 1.128 201 L CA -0.186 54.703 54.840 0.083 0.000 0.868 201 L CB 0.037 42.157 42.059 0.101 0.000 1.006 201 L HN 0.132 nan 8.230 nan 0.000 0.454 202 S N 0.000 115.730 115.700 0.051 0.000 2.498 202 S HA 0.000 4.470 4.470 0.000 0.000 0.327 202 S CA 0.000 58.224 58.200 0.040 0.000 1.107 202 S CB 0.000 63.220 63.200 0.033 0.000 0.593 202 S HN 0.000 nan 8.310 nan 0.000 0.517