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 2ztc_1_A DATA FIRST_RESID -5 DATA SEQUENCE GRGSEFMIAS VRGEVLEVAL DHVVIEAAGV GYRVNATPAT LATLRQGTEA DATA SEQUENCE RLITAMIVRE DSMTLYGFPD GETRDLFLTL LSVSGVGPRL AMAALAVHDA DATA SEQUENCE PALRQVLADG NVAALTRVPG IGKRGAERMV LELRDKVXXX XXXXXXXXXX DATA SEQUENCE HAVRSPVVEA LVGLGFAAKQ AEEATDTVLA ANHDATTSSA LRSALSLLGK DATA SEQUENCE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -5 G HA2 0.000 nan 3.960 nan 0.000 0.244 -5 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 -5 G C 0.000 174.894 174.900 -0.010 0.000 0.946 -5 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 -4 R N 1.008 121.502 120.500 -0.010 0.000 2.267 -4 R HA 0.723 5.063 4.340 -0.001 0.000 0.319 -4 R C 0.678 176.972 176.300 -0.010 0.000 1.067 -4 R CA 0.122 56.215 56.100 -0.012 0.000 0.936 -4 R CB 0.270 30.562 30.300 -0.012 0.000 1.006 -4 R HN 1.046 nan 8.270 nan 0.000 0.452 -3 G N 0.084 108.877 108.800 -0.012 0.000 2.360 -3 G HA2 0.453 4.412 3.960 -0.001 0.000 0.279 -3 G HA3 0.453 4.412 3.960 -0.001 0.000 0.279 -3 G C 0.855 175.752 174.900 -0.005 0.000 1.189 -3 G CA 0.604 45.699 45.100 -0.007 0.000 0.941 -3 G HN 1.187 nan 8.290 nan 0.000 0.445 -2 S N 0.826 116.529 115.700 0.004 0.000 2.692 -2 S HA 0.610 5.080 4.470 -0.001 0.000 0.269 -2 S C 0.973 175.586 174.600 0.023 0.000 1.080 -2 S CA 0.837 59.043 58.200 0.009 0.000 1.058 -2 S CB 0.260 63.463 63.200 0.005 0.000 0.982 -2 S HN 1.016 nan 8.310 nan 0.000 0.534 -1 E N 0.299 120.513 120.200 0.024 0.000 2.134 -1 E HA 0.711 5.060 4.350 -0.001 0.000 0.278 -1 E C -0.427 176.195 176.600 0.037 0.000 0.959 -1 E CA -0.655 55.763 56.400 0.029 0.000 0.783 -1 E CB -0.073 29.640 29.700 0.021 0.000 1.095 -1 E HN 1.242 nan 8.360 nan 0.000 0.399 0 F N 0.469 120.446 119.950 0.046 0.000 2.780 0 F HA 0.821 5.347 4.527 -0.001 0.000 0.394 0 F C 1.344 177.169 175.800 0.042 0.000 1.244 0 F CA -0.080 57.952 58.000 0.053 0.000 1.133 0 F CB 1.527 40.574 39.000 0.077 0.000 1.528 0 F HN 0.722 nan 8.300 nan 0.000 0.496 1 M N -0.213 119.413 119.600 0.042 0.000 2.817 1 M HA 0.424 4.903 4.480 -0.001 0.000 0.228 1 M C -0.333 175.978 176.300 0.018 0.000 1.644 1 M CA 0.688 56.006 55.300 0.029 0.000 1.177 1 M CB 0.708 33.326 32.600 0.030 0.000 1.302 1 M HN 0.451 nan 8.290 nan 0.000 0.565 2 I N 2.083 122.664 120.570 0.017 0.000 2.291 2 I HA 0.203 4.372 4.170 -0.001 0.000 0.292 2 I C 0.554 176.672 176.117 0.002 0.000 1.064 2 I CA -0.279 61.011 61.300 -0.015 0.000 1.269 2 I CB 1.204 39.176 38.000 -0.047 0.000 1.418 2 I HN 0.362 nan 8.210 nan 0.000 0.485 3 A N 4.906 127.724 122.820 -0.003 0.000 2.390 3 A HA 0.353 4.672 4.320 -0.001 0.000 0.232 3 A C 0.578 178.169 177.584 0.012 0.000 1.233 3 A CA 0.225 52.275 52.037 0.022 0.000 0.907 3 A CB 0.195 19.209 19.000 0.023 0.000 0.967 3 A HN 0.721 nan 8.150 nan 0.000 0.512 4 S N -1.654 114.029 115.700 -0.028 0.000 2.586 4 S HA 0.515 4.984 4.470 -0.001 0.000 0.277 4 S C -1.572 172.966 174.600 -0.102 0.000 1.131 4 S CA -0.402 57.774 58.200 -0.039 0.000 0.848 4 S CB 0.938 64.127 63.200 -0.019 0.000 1.091 4 S HN 0.610 nan 8.310 nan 0.000 0.453 5 V N 2.125 121.977 119.914 -0.103 0.000 2.577 5 V HA 0.704 4.823 4.120 -0.001 0.000 0.303 5 V C -0.239 175.807 176.094 -0.080 0.000 1.042 5 V CA -0.611 61.598 62.300 -0.152 0.000 0.872 5 V CB 1.803 33.498 31.823 -0.213 0.000 0.998 5 V HN 0.942 nan 8.190 nan 0.000 0.423 6 R N 2.008 122.467 120.500 -0.068 0.000 2.513 6 R HA 0.782 5.121 4.340 -0.001 0.000 0.301 6 R C -0.061 176.233 176.300 -0.010 0.000 0.968 6 R CA -0.013 56.069 56.100 -0.029 0.000 0.872 6 R CB 2.159 32.445 30.300 -0.023 0.000 1.177 6 R HN 1.054 nan 8.270 nan 0.000 0.444 7 G N 1.640 110.443 108.800 0.004 0.000 2.435 7 G HA2 0.027 3.987 3.960 -0.001 0.000 0.296 7 G HA3 0.027 3.987 3.960 -0.001 0.000 0.296 7 G C -1.673 173.238 174.900 0.017 0.000 1.240 7 G CA -0.628 44.484 45.100 0.020 0.000 0.872 7 G HN 0.468 nan 8.290 nan 0.000 0.480 8 E N 0.050 120.263 120.200 0.022 0.000 2.227 8 E HA 0.481 4.831 4.350 -0.001 0.000 0.282 8 E C -0.356 176.254 176.600 0.017 0.000 1.015 8 E CA -0.529 55.880 56.400 0.015 0.000 0.823 8 E CB 1.546 31.254 29.700 0.013 0.000 1.081 8 E HN 0.234 nan 8.360 nan 0.000 0.396 9 V N 6.946 126.866 119.914 0.010 0.000 2.446 9 V HA -0.017 4.103 4.120 -0.001 0.000 0.276 9 V C 1.230 177.329 176.094 0.007 0.000 1.030 9 V CA 0.322 62.627 62.300 0.008 0.000 1.033 9 V CB 0.552 32.374 31.823 -0.000 0.000 0.993 9 V HN 0.795 nan 8.190 nan 0.000 0.477 10 L N 2.996 124.227 121.223 0.012 0.000 2.408 10 L HA 0.390 4.729 4.340 -0.001 0.000 0.215 10 L C 0.930 177.804 176.870 0.007 0.000 1.081 10 L CA 0.611 55.456 54.840 0.010 0.000 0.840 10 L CB 0.334 42.401 42.059 0.012 0.000 1.002 10 L HN 0.726 nan 8.230 nan 0.000 0.468 11 E N 0.275 120.480 120.200 0.009 0.000 2.347 11 E HA 0.327 4.676 4.350 -0.001 0.000 0.285 11 E C -1.741 174.845 176.600 -0.022 0.000 0.925 11 E CA -0.335 56.065 56.400 0.000 0.000 0.779 11 E CB 2.664 32.380 29.700 0.027 0.000 1.233 11 E HN -0.234 nan 8.360 nan 0.000 0.414 12 V N 3.217 123.100 119.914 -0.053 0.000 2.334 12 V HA 0.680 4.800 4.120 -0.001 0.000 0.281 12 V C 0.403 176.407 176.094 -0.150 0.000 1.016 12 V CA -0.233 62.014 62.300 -0.090 0.000 0.832 12 V CB 0.565 32.350 31.823 -0.064 0.000 0.999 12 V HN 0.775 nan 8.190 nan 0.000 0.439 13 A N 4.384 127.032 122.820 -0.287 0.000 2.806 13 A HA 0.812 5.131 4.320 -0.001 0.000 0.254 13 A C 0.769 178.201 177.584 -0.253 0.000 1.437 13 A CA -0.537 51.288 52.037 -0.352 0.000 0.903 13 A CB 0.707 19.263 19.000 -0.740 0.000 1.609 13 A HN 0.718 nan 8.150 nan 0.000 0.505 14 L N -0.556 120.538 121.223 -0.215 0.000 2.477 14 L HA 0.117 4.457 4.340 -0.001 0.000 0.220 14 L C 0.751 177.562 176.870 -0.099 0.000 1.106 14 L CA 1.114 55.883 54.840 -0.120 0.000 0.851 14 L CB -0.052 41.964 42.059 -0.072 0.000 0.994 14 L HN 0.885 nan 8.230 nan 0.000 0.462 15 D N -1.959 118.363 120.400 -0.131 0.000 2.539 15 D HA 0.049 4.689 4.640 -0.001 0.000 0.232 15 D C 0.315 176.632 176.300 0.029 0.000 1.256 15 D CA -0.064 53.923 54.000 -0.022 0.000 0.810 15 D CB 0.310 41.144 40.800 0.058 0.000 1.090 15 D HN 0.389 nan 8.370 nan 0.000 0.519 16 H N -2.621 116.412 119.070 -0.063 0.000 2.887 16 H HA 0.608 5.163 4.556 -0.001 0.000 0.290 16 H C -2.008 173.277 175.328 -0.072 0.000 1.429 16 H CA -0.901 55.094 56.048 -0.087 0.000 1.137 16 H CB 1.296 31.002 29.762 -0.094 0.000 1.824 16 H HN -0.071 nan 8.280 nan 0.000 0.520 17 V N 0.442 120.430 119.914 0.123 0.000 3.130 17 V HA 0.552 4.671 4.120 -0.001 0.000 0.310 17 V C -1.314 174.860 176.094 0.133 0.000 1.158 17 V CA -0.664 61.675 62.300 0.065 0.000 1.029 17 V CB 2.250 34.068 31.823 -0.008 0.000 1.057 17 V HN 0.637 nan 8.190 nan 0.000 0.436 18 V N 5.824 125.790 119.914 0.087 0.000 2.325 18 V HA 0.493 4.612 4.120 -0.001 0.000 0.280 18 V C -0.135 175.990 176.094 0.051 0.000 1.016 18 V CA -0.277 62.064 62.300 0.068 0.000 0.818 18 V CB 1.061 32.919 31.823 0.059 0.000 1.019 18 V HN 0.641 nan 8.190 nan 0.000 0.434 19 I N 3.628 124.237 120.570 0.065 0.000 2.365 19 I HA 0.320 4.490 4.170 -0.001 0.000 0.291 19 I C 0.564 176.750 176.117 0.115 0.000 1.004 19 I CA -0.093 61.247 61.300 0.067 0.000 1.311 19 I CB 1.316 39.344 38.000 0.047 0.000 1.401 19 I HN 0.639 nan 8.210 nan 0.000 0.491 20 E N 6.594 126.844 120.200 0.084 0.000 2.014 20 E HA 0.512 4.861 4.350 -0.001 0.000 0.275 20 E C -0.919 175.748 176.600 0.112 0.000 0.997 20 E CA -0.653 55.804 56.400 0.096 0.000 0.804 20 E CB 0.901 30.628 29.700 0.045 0.000 1.090 20 E HN 0.707 nan 8.360 nan 0.000 0.401 21 A N 4.045 126.987 122.820 0.204 0.000 2.276 21 A HA 0.712 5.032 4.320 -0.001 0.000 0.316 21 A C 0.729 178.410 177.584 0.162 0.000 1.229 21 A CA 0.267 52.398 52.037 0.156 0.000 0.851 21 A CB 0.675 19.741 19.000 0.110 0.000 1.165 21 A HN 1.175 nan 8.150 nan 0.000 0.513 22 A N 2.379 125.252 122.820 0.088 0.000 5.277 22 A HA -0.108 4.212 4.320 -0.001 0.000 0.304 22 A C 1.764 179.378 177.584 0.051 0.000 1.976 22 A CA 1.768 53.844 52.037 0.065 0.000 0.715 22 A CB -1.566 17.481 19.000 0.079 0.000 1.275 22 A HN 2.313 nan 8.150 nan 0.000 0.367 23 G N -1.533 107.290 108.800 0.038 0.000 2.921 23 G HA2 0.463 4.422 3.960 -0.001 0.000 0.213 23 G HA3 0.463 4.422 3.960 -0.001 0.000 0.213 23 G C 0.386 175.277 174.900 -0.015 0.000 1.143 23 G CA 1.073 46.179 45.100 0.010 0.000 0.764 23 G HN 1.356 nan 8.290 nan 0.000 0.542 24 V N 1.548 121.448 119.914 -0.022 0.000 2.555 24 V HA 0.519 4.638 4.120 -0.001 0.000 0.286 24 V C 0.940 176.947 176.094 -0.146 0.000 1.044 24 V CA -0.253 61.947 62.300 -0.166 0.000 1.026 24 V CB 1.158 32.754 31.823 -0.378 0.000 0.981 24 V HN 0.151 nan 8.190 nan 0.000 0.480 25 G N 4.189 112.879 108.800 -0.184 0.000 2.457 25 G HA2 0.445 4.404 3.960 -0.001 0.000 0.316 25 G HA3 0.445 4.404 3.960 -0.001 0.000 0.316 25 G C -0.781 174.012 174.900 -0.179 0.000 1.030 25 G CA -0.248 44.794 45.100 -0.095 0.000 1.073 25 G HN 0.570 nan 8.290 nan 0.000 0.430 26 Y N 1.270 121.550 120.300 -0.034 0.000 2.335 26 Y HA 0.274 4.824 4.550 -0.000 0.000 0.331 26 Y C 1.127 176.989 175.900 -0.063 0.000 1.094 26 Y CA -0.466 57.604 58.100 -0.049 0.000 1.253 26 Y CB 1.103 39.537 38.460 -0.044 0.000 1.203 26 Y HN 0.466 nan 8.280 nan 0.000 0.508 27 R N 3.973 124.484 120.500 0.019 0.000 2.198 27 R HA 0.529 4.868 4.340 -0.001 0.000 0.339 27 R C -1.536 174.715 176.300 -0.082 0.000 1.020 27 R CA -0.590 55.476 56.100 -0.057 0.000 0.864 27 R CB 0.290 30.482 30.300 -0.180 0.000 1.105 27 R HN 0.604 nan 8.270 nan 0.000 0.463 28 V N 2.248 122.121 119.914 -0.068 0.000 2.417 28 V HA 0.484 4.603 4.120 -0.001 0.000 0.291 28 V C -0.514 175.489 176.094 -0.152 0.000 1.024 28 V CA -1.272 60.939 62.300 -0.149 0.000 0.861 28 V CB 1.559 33.305 31.823 -0.128 0.000 0.985 28 V HN 0.669 nan 8.190 nan 0.000 0.436 29 N N 2.728 121.264 118.700 -0.274 0.000 2.483 29 N HA 0.830 5.570 4.740 -0.001 0.000 0.269 29 N C -0.093 175.290 175.510 -0.211 0.000 1.209 29 N CA 0.280 53.223 53.050 -0.178 0.000 0.969 29 N CB 1.809 40.157 38.487 -0.232 0.000 1.173 29 N HN 1.291 nan 8.380 nan 0.000 0.475 30 A N -0.434 122.305 122.820 -0.134 0.000 2.608 30 A HA 0.502 4.822 4.320 -0.001 0.000 0.292 30 A C -0.309 177.222 177.584 -0.088 0.000 1.066 30 A CA -0.869 51.050 52.037 -0.197 0.000 0.676 30 A CB 0.385 19.269 19.000 -0.194 0.000 1.277 30 A HN 0.608 nan 8.150 nan 0.000 0.413 31 T N -0.432 114.084 114.554 -0.063 0.000 2.899 31 T HA 0.485 4.834 4.350 -0.001 0.000 0.295 31 T C -1.833 172.857 174.700 -0.017 0.000 1.033 31 T CA -1.001 61.097 62.100 -0.003 0.000 1.084 31 T CB 0.816 69.712 68.868 0.047 0.000 0.979 31 T HN 0.229 nan 8.240 nan 0.000 0.532 32 P HA -0.098 nan 4.420 nan 0.000 0.216 32 P C 1.764 179.057 177.300 -0.012 0.000 1.153 32 P CA 1.654 64.741 63.100 -0.021 0.000 0.858 32 P CB -0.323 31.367 31.700 -0.016 0.000 0.789 33 A N -0.651 122.171 122.820 0.004 0.000 1.881 33 A HA -0.291 4.028 4.320 -0.001 0.000 0.219 33 A C 2.293 179.884 177.584 0.012 0.000 1.215 33 A CA 3.103 55.149 52.037 0.015 0.000 0.648 33 A CB -1.996 17.024 19.000 0.034 0.000 0.832 33 A HN 0.193 nan 8.150 nan 0.000 0.455 34 T N 0.398 114.959 114.554 0.012 0.000 2.674 34 T HA -0.106 4.243 4.350 -0.001 0.000 0.265 34 T C 1.822 176.510 174.700 -0.020 0.000 1.039 34 T CA 1.584 63.685 62.100 0.001 0.000 1.150 34 T CB -0.497 68.358 68.868 -0.022 0.000 0.864 34 T HN 0.354 nan 8.240 nan 0.000 0.427 35 L N 0.988 122.189 121.223 -0.036 0.000 2.187 35 L HA -0.133 4.206 4.340 -0.001 0.000 0.213 35 L C 2.968 179.819 176.870 -0.033 0.000 1.100 35 L CA 0.943 55.755 54.840 -0.046 0.000 0.765 35 L CB -0.759 41.262 42.059 -0.063 0.000 0.904 35 L HN 0.248 nan 8.230 nan 0.000 0.437 36 A N -0.629 122.178 122.820 -0.022 0.000 1.892 36 A HA -0.308 4.012 4.320 -0.001 0.000 0.218 36 A C 2.456 180.032 177.584 -0.012 0.000 1.188 36 A CA 2.620 54.648 52.037 -0.016 0.000 0.631 36 A CB -1.045 17.951 19.000 -0.007 0.000 0.822 36 A HN 0.365 nan 8.150 nan 0.000 0.447 37 T N -0.761 113.789 114.554 -0.008 0.000 3.007 37 T HA 0.126 4.476 4.350 -0.001 0.000 0.270 37 T C 0.564 175.259 174.700 -0.008 0.000 1.107 37 T CA 0.180 62.277 62.100 -0.004 0.000 1.118 37 T CB -0.651 68.219 68.868 0.002 0.000 0.889 37 T HN 0.289 nan 8.240 nan 0.000 0.506 38 L N 1.793 123.007 121.223 -0.015 0.000 2.395 38 L HA 0.574 4.913 4.340 -0.001 0.000 0.269 38 L C 0.159 177.019 176.870 -0.017 0.000 1.133 38 L CA -0.760 54.070 54.840 -0.017 0.000 0.812 38 L CB 0.842 42.887 42.059 -0.024 0.000 1.125 38 L HN -0.009 nan 8.230 nan 0.000 0.452 39 R N 2.342 122.834 120.500 -0.013 0.000 2.518 39 R HA 0.177 4.517 4.340 -0.001 0.000 0.296 39 R C -0.807 175.487 176.300 -0.010 0.000 1.080 39 R CA -0.577 55.516 56.100 -0.012 0.000 0.922 39 R CB 1.127 31.422 30.300 -0.008 0.000 1.184 39 R HN 0.601 nan 8.270 nan 0.000 0.445 40 Q N 2.785 122.578 119.800 -0.012 0.000 2.286 40 Q HA 0.288 4.627 4.340 -0.001 0.000 0.290 40 Q C 0.491 176.488 176.000 -0.005 0.000 1.049 40 Q CA 1.863 57.660 55.803 -0.009 0.000 0.923 40 Q CB 0.358 29.089 28.738 -0.011 0.000 1.183 40 Q HN 0.936 nan 8.270 nan 0.000 0.383 41 G N 2.674 111.473 108.800 -0.002 0.000 2.213 41 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.226 41 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.226 41 G C 0.072 174.972 174.900 0.000 0.000 0.992 41 G CA 0.085 45.184 45.100 -0.001 0.000 0.632 41 G HN 0.682 nan 8.290 nan 0.000 0.511 42 T N 1.138 115.691 114.554 -0.000 0.000 2.902 42 T HA 0.546 4.895 4.350 -0.001 0.000 0.283 42 T C 0.153 174.854 174.700 0.002 0.000 1.009 42 T CA 0.190 62.290 62.100 0.000 0.000 1.051 42 T CB 1.736 70.603 68.868 -0.002 0.000 0.999 42 T HN 0.662 nan 8.240 nan 0.000 0.474 43 E N 1.325 121.526 120.200 0.002 0.000 2.313 43 E HA 0.591 4.941 4.350 -0.001 0.000 0.276 43 E C -0.703 175.898 176.600 0.002 0.000 1.031 43 E CA -0.754 55.648 56.400 0.003 0.000 0.857 43 E CB 0.781 30.484 29.700 0.004 0.000 1.040 43 E HN 0.676 nan 8.360 nan 0.000 0.408 44 A N 3.261 126.081 122.820 0.001 0.000 2.594 44 A HA 0.750 5.069 4.320 -0.001 0.000 0.291 44 A C -1.203 176.378 177.584 -0.005 0.000 1.105 44 A CA -0.974 51.062 52.037 -0.002 0.000 0.694 44 A CB 1.716 20.713 19.000 -0.004 0.000 1.291 44 A HN 0.714 nan 8.150 nan 0.000 0.410 45 R N 0.447 120.944 120.500 -0.005 0.000 2.628 45 R HA 0.728 5.068 4.340 -0.001 0.000 0.288 45 R C -2.252 174.045 176.300 -0.005 0.000 0.980 45 R CA -0.539 55.555 56.100 -0.009 0.000 0.891 45 R CB 1.278 31.575 30.300 -0.005 0.000 1.188 45 R HN 0.552 nan 8.270 nan 0.000 0.450 46 L N 5.006 126.221 121.223 -0.014 0.000 2.381 46 L HA 0.460 4.799 4.340 -0.001 0.000 0.274 46 L C -0.958 175.920 176.870 0.013 0.000 0.988 46 L CA -0.743 54.093 54.840 -0.006 0.000 0.824 46 L CB 1.839 43.872 42.059 -0.043 0.000 1.263 46 L HN 0.626 nan 8.230 nan 0.000 0.410 47 I N 2.877 123.486 120.570 0.065 0.000 2.452 47 I HA 0.304 4.474 4.170 -0.001 0.000 0.287 47 I C 0.770 176.989 176.117 0.170 0.000 1.079 47 I CA 0.253 61.612 61.300 0.098 0.000 1.387 47 I CB 0.833 38.900 38.000 0.111 0.000 1.404 47 I HN 0.700 nan 8.210 nan 0.000 0.522 48 T N 3.350 117.977 114.554 0.122 0.000 2.932 48 T HA 0.937 5.287 4.350 -0.001 0.000 0.289 48 T C -0.502 174.315 174.700 0.194 0.000 1.039 48 T CA -0.908 61.270 62.100 0.131 0.000 1.024 48 T CB 1.894 70.774 68.868 0.021 0.000 1.090 48 T HN 0.654 nan 8.240 nan 0.000 0.496 49 A N 2.598 125.574 122.820 0.261 0.000 2.355 49 A HA 0.748 5.067 4.320 -0.001 0.000 0.317 49 A C -0.463 177.287 177.584 0.276 0.000 1.094 49 A CA -1.026 51.181 52.037 0.283 0.000 0.764 49 A CB 1.372 20.625 19.000 0.421 0.000 1.230 49 A HN 1.076 nan 8.150 nan 0.000 0.448 50 M N 3.245 122.973 119.600 0.214 0.000 2.268 50 M HA 0.692 5.172 4.480 -0.001 0.000 0.344 50 M C -1.814 174.611 176.300 0.209 0.000 1.106 50 M CA -0.418 54.991 55.300 0.182 0.000 1.010 50 M CB 0.695 33.360 32.600 0.108 0.000 1.649 50 M HN 0.587 nan 8.290 nan 0.000 0.443 51 I N 5.489 126.200 120.570 0.236 0.000 2.410 51 I HA 0.427 4.597 4.170 -0.001 0.000 0.286 51 I C -1.152 175.053 176.117 0.146 0.000 1.009 51 I CA -0.871 60.556 61.300 0.211 0.000 1.111 51 I CB 1.943 40.122 38.000 0.298 0.000 1.262 51 I HN 0.407 nan 8.210 nan 0.000 0.443 52 V N 6.879 126.855 119.914 0.103 0.000 2.459 52 V HA 0.626 4.745 4.120 -0.001 0.000 0.295 52 V C 0.020 176.152 176.094 0.063 0.000 1.029 52 V CA -0.666 61.679 62.300 0.074 0.000 0.874 52 V CB 1.829 33.687 31.823 0.058 0.000 0.985 52 V HN 0.635 nan 8.190 nan 0.000 0.438 53 R N 1.825 122.358 120.500 0.054 0.000 2.905 53 R HA 0.401 4.741 4.340 -0.001 0.000 0.260 53 R C 1.064 177.383 176.300 0.033 0.000 1.086 53 R CA -0.838 55.288 56.100 0.044 0.000 0.978 53 R CB 1.114 31.444 30.300 0.050 0.000 1.215 53 R HN 0.833 nan 8.270 nan 0.000 0.480 54 E N 0.450 120.666 120.200 0.026 0.000 2.097 54 E HA -0.216 4.133 4.350 -0.001 0.000 0.196 54 E C -0.264 176.348 176.600 0.019 0.000 1.000 54 E CA 1.783 58.195 56.400 0.020 0.000 0.804 54 E CB 0.200 29.910 29.700 0.016 0.000 0.740 54 E HN 0.346 nan 8.360 nan 0.000 0.454 55 D N -0.248 120.164 120.400 0.020 0.000 2.462 55 D HA 0.130 4.770 4.640 -0.001 0.000 0.221 55 D C -0.648 175.662 176.300 0.018 0.000 1.173 55 D CA 0.121 54.131 54.000 0.016 0.000 0.831 55 D CB 1.051 41.860 40.800 0.014 0.000 1.001 55 D HN -0.029 nan 8.370 nan 0.000 0.499 56 S N 0.206 115.921 115.700 0.025 0.000 2.541 56 S HA 0.688 5.157 4.470 -0.001 0.000 0.271 56 S C -1.347 173.274 174.600 0.035 0.000 1.133 56 S CA -0.731 57.487 58.200 0.030 0.000 0.876 56 S CB 1.730 64.958 63.200 0.046 0.000 1.105 56 S HN 0.014 nan 8.310 nan 0.000 0.470 57 M N 3.766 123.382 119.600 0.027 0.000 2.134 57 M HA 0.361 4.840 4.480 -0.001 0.000 0.249 57 M C -1.619 174.692 176.300 0.018 0.000 0.955 57 M CA 0.067 55.388 55.300 0.035 0.000 1.037 57 M CB 1.413 34.030 32.600 0.028 0.000 2.110 57 M HN 0.759 nan 8.290 nan 0.000 0.449 58 T N 3.997 118.571 114.554 0.033 0.000 2.887 58 T HA 0.649 4.998 4.350 -0.001 0.000 0.288 58 T C -0.680 173.968 174.700 -0.087 0.000 1.021 58 T CA -0.700 61.362 62.100 -0.063 0.000 1.000 58 T CB 1.917 70.724 68.868 -0.101 0.000 1.034 58 T HN 0.502 nan 8.240 nan 0.000 0.467 59 L N 2.519 123.596 121.223 -0.244 0.000 2.317 59 L HA 0.546 4.885 4.340 -0.001 0.000 0.281 59 L C -1.277 175.274 176.870 -0.531 0.000 1.024 59 L CA -0.992 53.723 54.840 -0.209 0.000 0.810 59 L CB 1.165 43.159 42.059 -0.109 0.000 1.240 59 L HN 0.688 nan 8.230 nan 0.000 0.427 60 Y N 0.822 121.032 120.300 -0.150 0.000 2.350 60 Y HA 0.595 5.144 4.550 -0.001 0.000 0.338 60 Y C 0.673 176.238 175.900 -0.559 0.000 0.961 60 Y CA -0.656 57.198 58.100 -0.411 0.000 1.100 60 Y CB 2.091 40.198 38.460 -0.589 0.000 1.179 60 Y HN 0.559 nan 8.280 nan 0.000 0.454 61 G N 2.147 110.549 108.800 -0.664 0.000 2.471 61 G HA2 0.770 4.729 3.960 -0.001 0.000 0.332 61 G HA3 0.770 4.729 3.960 -0.001 0.000 0.332 61 G C -1.657 172.589 174.900 -1.091 0.000 1.176 61 G CA -0.571 44.174 45.100 -0.591 0.000 0.949 61 G HN 0.407 nan 8.290 nan 0.000 0.488 62 F N -0.731 119.195 119.950 -0.039 0.000 2.693 62 F HA 0.410 4.937 4.527 -0.001 0.000 0.309 62 F C -1.699 174.095 175.800 -0.010 0.000 1.129 62 F CA -1.557 56.429 58.000 -0.024 0.000 0.948 62 F CB 2.325 41.313 39.000 -0.019 0.000 1.315 62 F HN 0.298 nan 8.300 nan 0.000 0.447 63 P HA -0.061 nan 4.420 nan 0.000 0.217 63 P C -0.503 176.852 177.300 0.092 0.000 1.150 63 P CA 1.701 64.862 63.100 0.100 0.000 0.832 63 P CB 0.209 31.959 31.700 0.084 0.000 0.787 64 D N -3.647 116.818 120.400 0.109 0.000 2.664 64 D HA 0.338 4.978 4.640 -0.001 0.000 0.292 64 D C 1.257 177.590 176.300 0.056 0.000 1.214 64 D CA -0.675 53.366 54.000 0.068 0.000 0.932 64 D CB -0.254 40.572 40.800 0.043 0.000 1.420 64 D HN -0.142 nan 8.370 nan 0.000 0.471 65 G N -0.688 108.130 108.800 0.030 0.000 2.408 65 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.217 65 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.217 65 G C 0.986 175.874 174.900 -0.019 0.000 1.150 65 G CA 0.676 45.783 45.100 0.012 0.000 0.776 65 G HN 0.506 nan 8.290 nan 0.000 0.542 66 E N 0.352 120.542 120.200 -0.016 0.000 2.077 66 E HA -0.051 4.298 4.350 -0.001 0.000 0.193 66 E C 2.762 179.322 176.600 -0.066 0.000 0.989 66 E CA 1.625 58.007 56.400 -0.030 0.000 0.800 66 E CB -0.423 29.269 29.700 -0.013 0.000 0.746 66 E HN 0.347 nan 8.360 nan 0.000 0.452 67 T N 0.624 115.132 114.554 -0.076 0.000 2.668 67 T HA -0.126 4.224 4.350 -0.001 0.000 0.262 67 T C 1.819 176.261 174.700 -0.431 0.000 1.045 67 T CA 1.012 63.019 62.100 -0.154 0.000 1.152 67 T CB -0.174 68.671 68.868 -0.039 0.000 0.864 67 T HN 0.027 nan 8.240 nan 0.000 0.419 68 R N 1.392 121.586 120.500 -0.511 0.000 2.113 68 R HA -0.185 4.155 4.340 -0.001 0.000 0.244 68 R C 1.751 177.874 176.300 -0.295 0.000 1.142 68 R CA 2.062 57.750 56.100 -0.686 0.000 0.953 68 R CB -0.888 29.345 30.300 -0.112 0.000 0.860 68 R HN 0.362 nan 8.270 nan 0.000 0.438 69 D N 0.750 121.062 120.400 -0.147 0.000 2.123 69 D HA -0.187 4.453 4.640 -0.001 0.000 0.196 69 D C 1.885 178.130 176.300 -0.093 0.000 0.992 69 D CA 0.954 54.907 54.000 -0.078 0.000 0.833 69 D CB -0.404 40.367 40.800 -0.049 0.000 0.954 69 D HN 0.180 nan 8.370 nan 0.000 0.455 70 L N 0.226 121.377 121.223 -0.120 0.000 2.012 70 L HA -0.140 4.200 4.340 -0.001 0.000 0.210 70 L C 2.085 178.896 176.870 -0.098 0.000 1.073 70 L CA 1.466 56.248 54.840 -0.096 0.000 0.748 70 L CB -1.085 40.926 42.059 -0.080 0.000 0.891 70 L HN -0.024 nan 8.230 nan 0.000 0.431 71 F N -0.278 119.479 119.950 -0.323 0.000 2.045 71 F HA -0.332 4.195 4.527 -0.001 0.000 0.297 71 F C 2.189 177.900 175.800 -0.149 0.000 1.114 71 F CA 2.081 59.923 58.000 -0.262 0.000 1.207 71 F CB -0.577 38.145 39.000 -0.462 0.000 0.964 71 F HN 0.086 nan 8.300 nan 0.000 0.486 72 L N 0.339 121.477 121.223 -0.142 0.000 2.021 72 L HA -0.281 4.059 4.340 -0.001 0.000 0.215 72 L C 2.481 179.224 176.870 -0.212 0.000 1.074 72 L CA 2.498 57.229 54.840 -0.183 0.000 0.760 72 L CB -2.184 39.852 42.059 -0.038 0.000 0.889 72 L HN 0.272 nan 8.230 nan 0.000 0.433 73 T N 0.409 114.874 114.554 -0.149 0.000 2.624 73 T HA -0.241 4.108 4.350 -0.001 0.000 0.268 73 T C 2.129 176.736 174.700 -0.154 0.000 1.041 73 T CA 1.567 63.594 62.100 -0.122 0.000 1.159 73 T CB -0.454 68.361 68.868 -0.088 0.000 0.863 73 T HN 0.219 nan 8.240 nan 0.000 0.434 74 L N 0.460 121.566 121.223 -0.195 0.000 2.081 74 L HA -0.095 4.244 4.340 -0.001 0.000 0.212 74 L C 2.450 179.183 176.870 -0.229 0.000 1.080 74 L CA 1.135 55.861 54.840 -0.191 0.000 0.754 74 L CB -0.706 41.233 42.059 -0.201 0.000 0.893 74 L HN 0.263 nan 8.230 nan 0.000 0.433 75 L N -0.485 120.535 121.223 -0.338 0.000 2.353 75 L HA -0.163 4.177 4.340 -0.001 0.000 0.220 75 L C 2.799 179.566 176.870 -0.172 0.000 1.133 75 L CA 1.143 55.803 54.840 -0.301 0.000 0.798 75 L CB -0.604 41.225 42.059 -0.384 0.000 0.922 75 L HN 0.453 nan 8.230 nan 0.000 0.445 76 S N -0.563 115.052 115.700 -0.141 0.000 2.368 76 S HA -0.069 4.400 4.470 -0.001 0.000 0.224 76 S C 1.034 175.590 174.600 -0.073 0.000 1.029 76 S CA -0.018 58.127 58.200 -0.092 0.000 0.988 76 S CB -0.830 62.324 63.200 -0.077 0.000 0.838 76 S HN 0.095 nan 8.310 nan 0.000 0.462 77 V N 3.143 123.012 119.914 -0.076 0.000 2.506 77 V HA 0.123 4.242 4.120 -0.001 0.000 0.296 77 V C 0.832 176.894 176.094 -0.053 0.000 1.004 77 V CA 0.014 62.280 62.300 -0.058 0.000 1.150 77 V CB -0.202 31.588 31.823 -0.056 0.000 0.911 77 V HN 0.516 nan 8.190 nan 0.000 0.476 78 S N 3.912 119.588 115.700 -0.040 0.000 2.562 78 S HA 0.467 4.936 4.470 -0.001 0.000 0.281 78 S C 1.335 175.918 174.600 -0.029 0.000 1.333 78 S CA 0.611 58.791 58.200 -0.033 0.000 1.052 78 S CB 0.602 63.787 63.200 -0.024 0.000 0.884 78 S HN 1.721 nan 8.310 nan 0.000 0.506 79 G N 2.392 111.176 108.800 -0.026 0.000 2.234 79 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.235 79 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.235 79 G C 0.000 174.885 174.900 -0.025 0.000 0.997 79 G CA 0.073 45.161 45.100 -0.020 0.000 0.623 79 G HN 0.945 nan 8.290 nan 0.000 0.514 80 V N 2.159 122.048 119.914 -0.041 0.000 2.318 80 V HA 0.678 4.798 4.120 -0.001 0.000 0.271 80 V C 1.019 177.068 176.094 -0.076 0.000 1.030 80 V CA 0.173 62.441 62.300 -0.054 0.000 0.844 80 V CB 0.925 32.704 31.823 -0.072 0.000 1.015 80 V HN 0.744 nan 8.190 nan 0.000 0.460 81 G N 5.351 114.119 108.800 -0.054 0.000 2.461 81 G HA2 0.527 4.486 3.960 -0.001 0.000 0.329 81 G HA3 0.527 4.486 3.960 -0.001 0.000 0.329 81 G C -1.753 173.104 174.900 -0.071 0.000 1.170 81 G CA -1.359 43.708 45.100 -0.055 0.000 0.935 81 G HN 0.489 nan 8.290 nan 0.000 0.492 82 P HA -0.217 nan 4.420 nan 0.000 0.219 82 P C 1.946 179.284 177.300 0.064 0.000 1.161 82 P CA 1.303 64.359 63.100 -0.073 0.000 0.909 82 P CB 0.122 31.784 31.700 -0.065 0.000 0.793 83 R N -1.304 119.261 120.500 0.107 0.000 2.080 83 R HA -0.146 4.193 4.340 -0.001 0.000 0.236 83 R C 2.295 178.661 176.300 0.109 0.000 1.137 83 R CA 1.132 57.316 56.100 0.141 0.000 0.943 83 R CB -1.255 29.116 30.300 0.118 0.000 0.846 83 R HN 0.139 nan 8.270 nan 0.000 0.431 84 L N 0.806 122.067 121.223 0.064 0.000 1.990 84 L HA -0.186 4.153 4.340 -0.001 0.000 0.213 84 L C 2.342 179.252 176.870 0.066 0.000 1.072 84 L CA 2.228 57.097 54.840 0.049 0.000 0.755 84 L CB -1.394 40.674 42.059 0.015 0.000 0.889 84 L HN 0.204 nan 8.230 nan 0.000 0.432 85 A N -1.132 121.716 122.820 0.046 0.000 1.908 85 A HA -0.244 4.075 4.320 -0.001 0.000 0.218 85 A C 2.188 179.917 177.584 0.243 0.000 1.181 85 A CA 2.029 54.107 52.037 0.067 0.000 0.627 85 A CB -0.427 18.478 19.000 -0.158 0.000 0.818 85 A HN 0.457 nan 8.150 nan 0.000 0.445 86 M N -0.512 119.278 119.600 0.316 0.000 2.159 86 M HA -0.117 4.363 4.480 -0.001 0.000 0.263 86 M C 2.527 178.934 176.300 0.178 0.000 1.063 86 M CA 1.513 56.986 55.300 0.288 0.000 1.110 86 M CB -1.514 31.239 32.600 0.256 0.000 1.374 86 M HN 0.504 nan 8.290 nan 0.000 0.411 87 A N 0.381 123.281 122.820 0.133 0.000 1.865 87 A HA -0.076 4.243 4.320 -0.001 0.000 0.217 87 A C 2.449 180.080 177.584 0.077 0.000 1.191 87 A CA 2.429 54.518 52.037 0.086 0.000 0.623 87 A CB -1.069 17.971 19.000 0.067 0.000 0.826 87 A HN 0.475 nan 8.150 nan 0.000 0.444 88 A N -0.713 122.166 122.820 0.098 0.000 1.883 88 A HA -0.089 4.231 4.320 -0.001 0.000 0.217 88 A C 2.034 179.699 177.584 0.135 0.000 1.186 88 A CA 1.885 53.992 52.037 0.118 0.000 0.624 88 A CB -0.643 18.431 19.000 0.124 0.000 0.822 88 A HN 0.428 nan 8.150 nan 0.000 0.444 89 L N -0.561 120.758 121.223 0.160 0.000 2.201 89 L HA -0.062 4.278 4.340 -0.001 0.000 0.212 89 L C 2.906 179.849 176.870 0.122 0.000 1.105 89 L CA 1.544 56.487 54.840 0.173 0.000 0.775 89 L CB -0.687 41.520 42.059 0.248 0.000 0.913 89 L HN 0.400 nan 8.230 nan 0.000 0.440 90 A N -1.002 121.873 122.820 0.091 0.000 1.930 90 A HA -0.113 4.206 4.320 -0.001 0.000 0.217 90 A C 2.319 179.899 177.584 -0.007 0.000 1.175 90 A CA 1.857 53.921 52.037 0.046 0.000 0.627 90 A CB -0.707 18.317 19.000 0.039 0.000 0.815 90 A HN 0.196 nan 8.150 nan 0.000 0.443 91 V N -0.253 119.625 119.914 -0.060 0.000 2.346 91 V HA -0.029 4.090 4.120 -0.001 0.000 0.244 91 V C 0.684 176.593 176.094 -0.308 0.000 1.037 91 V CA 1.017 63.181 62.300 -0.227 0.000 1.029 91 V CB -0.685 30.919 31.823 -0.365 0.000 0.663 91 V HN 0.595 nan 8.190 nan 0.000 0.454 92 H N 0.789 119.886 119.070 0.044 0.000 2.708 92 H HA 0.392 4.947 4.556 -0.001 0.000 0.320 92 H C -0.851 174.506 175.328 0.049 0.000 0.991 92 H CA -1.338 54.733 56.048 0.039 0.000 1.243 92 H CB 0.841 30.622 29.762 0.032 0.000 1.446 92 H HN 0.316 nan 8.280 nan 0.000 0.502 93 D N 1.323 121.813 120.400 0.150 0.000 2.364 93 D HA 0.006 4.646 4.640 -0.001 0.000 0.236 93 D C 1.467 177.830 176.300 0.104 0.000 1.221 93 D CA 0.144 54.211 54.000 0.112 0.000 0.891 93 D CB 0.898 41.748 40.800 0.083 0.000 1.190 93 D HN 0.597 nan 8.370 nan 0.000 0.449 94 A N 2.023 124.894 122.820 0.085 0.000 1.859 94 A HA -0.161 4.159 4.320 -0.001 0.000 0.217 94 A C -0.434 177.172 177.584 0.036 0.000 1.198 94 A CA 1.684 53.754 52.037 0.055 0.000 0.629 94 A CB -1.671 17.352 19.000 0.038 0.000 0.830 94 A HN 0.496 nan 8.150 nan 0.000 0.446 95 P HA -0.208 nan 4.420 nan 0.000 0.213 95 P C 1.856 179.166 177.300 0.017 0.000 1.170 95 P CA 2.289 65.402 63.100 0.021 0.000 0.902 95 P CB -0.263 31.452 31.700 0.025 0.000 0.789 96 A N -0.497 122.343 122.820 0.033 0.000 1.859 96 A HA -0.233 4.086 4.320 -0.001 0.000 0.217 96 A C 2.203 179.769 177.584 -0.029 0.000 1.198 96 A CA 2.105 54.154 52.037 0.020 0.000 0.629 96 A CB -1.838 17.213 19.000 0.084 0.000 0.830 96 A HN 0.191 nan 8.150 nan 0.000 0.446 97 L N -0.135 121.094 121.223 0.009 0.000 2.079 97 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 97 L C 2.416 179.261 176.870 -0.042 0.000 1.081 97 L CA 2.019 56.844 54.840 -0.025 0.000 0.752 97 L CB -0.785 41.313 42.059 0.065 0.000 0.896 97 L HN 0.390 nan 8.230 nan 0.000 0.433 98 R N -0.940 119.548 120.500 -0.020 0.000 2.082 98 R HA -0.234 4.105 4.340 -0.001 0.000 0.234 98 R C 2.377 178.656 176.300 -0.036 0.000 1.136 98 R CA 2.231 58.316 56.100 -0.025 0.000 0.935 98 R CB -0.774 29.517 30.300 -0.015 0.000 0.842 98 R HN 0.635 nan 8.270 nan 0.000 0.430 99 Q N 0.626 120.404 119.800 -0.036 0.000 2.096 99 Q HA -0.130 4.209 4.340 -0.001 0.000 0.204 99 Q C 2.258 178.222 176.000 -0.060 0.000 0.982 99 Q CA 2.150 57.929 55.803 -0.040 0.000 0.850 99 Q CB -1.202 27.517 28.738 -0.032 0.000 0.901 99 Q HN 0.285 nan 8.270 nan 0.000 0.422 100 V N 0.784 120.640 119.914 -0.097 0.000 2.317 100 V HA -0.333 3.787 4.120 -0.001 0.000 0.251 100 V C 2.536 178.578 176.094 -0.087 0.000 1.065 100 V CA 2.157 64.379 62.300 -0.131 0.000 1.049 100 V CB -0.656 31.018 31.823 -0.249 0.000 0.651 100 V HN 0.639 nan 8.190 nan 0.000 0.450 101 L N -0.203 120.979 121.223 -0.069 0.000 2.068 101 L HA -0.015 4.324 4.340 -0.001 0.000 0.204 101 L C 2.716 179.563 176.870 -0.038 0.000 1.076 101 L CA 1.451 56.263 54.840 -0.048 0.000 0.753 101 L CB -0.842 41.193 42.059 -0.041 0.000 0.910 101 L HN 0.296 nan 8.230 nan 0.000 0.439 102 A N -0.124 122.675 122.820 -0.035 0.000 1.930 102 A HA -0.206 4.114 4.320 -0.001 0.000 0.217 102 A C 1.891 179.460 177.584 -0.026 0.000 1.175 102 A CA 1.826 53.847 52.037 -0.027 0.000 0.627 102 A CB -0.501 18.485 19.000 -0.024 0.000 0.815 102 A HN 0.362 nan 8.150 nan 0.000 0.443 103 D N -1.041 119.341 120.400 -0.030 0.000 2.219 103 D HA 0.084 4.723 4.640 -0.001 0.000 0.205 103 D C 1.547 177.832 176.300 -0.026 0.000 0.970 103 D CA 1.510 55.493 54.000 -0.027 0.000 0.851 103 D CB -0.311 40.470 40.800 -0.032 0.000 0.943 103 D HN 0.678 nan 8.370 nan 0.000 0.488 104 G N 1.109 109.891 108.800 -0.030 0.000 2.141 104 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.242 104 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.242 104 G C 0.278 175.161 174.900 -0.028 0.000 0.982 104 G CA 0.081 45.165 45.100 -0.027 0.000 0.662 104 G HN 0.343 nan 8.290 nan 0.000 0.527 105 N N 0.891 119.568 118.700 -0.038 0.000 2.394 105 N HA 0.257 4.996 4.740 -0.001 0.000 0.288 105 N C 1.527 177.015 175.510 -0.037 0.000 1.272 105 N CA 0.793 53.820 53.050 -0.039 0.000 1.004 105 N CB 0.755 39.210 38.487 -0.053 0.000 1.393 105 N HN 0.136 nan 8.380 nan 0.000 0.488 106 V N 3.632 123.534 119.914 -0.020 0.000 2.488 106 V HA -0.153 3.966 4.120 -0.001 0.000 0.246 106 V C 2.254 178.348 176.094 -0.000 0.000 1.046 106 V CA 1.873 64.166 62.300 -0.011 0.000 1.053 106 V CB -0.877 30.943 31.823 -0.006 0.000 0.679 106 V HN 0.741 nan 8.190 nan 0.000 0.458 107 A N 0.321 123.142 122.820 0.002 0.000 1.908 107 A HA -0.209 4.110 4.320 -0.001 0.000 0.218 107 A C 2.449 180.053 177.584 0.033 0.000 1.181 107 A CA 2.277 54.323 52.037 0.016 0.000 0.627 107 A CB -0.867 18.141 19.000 0.014 0.000 0.818 107 A HN 0.579 nan 8.150 nan 0.000 0.445 108 A N -0.291 122.541 122.820 0.021 0.000 1.908 108 A HA -0.111 4.208 4.320 -0.001 0.000 0.218 108 A C 2.178 179.838 177.584 0.127 0.000 1.181 108 A CA 1.656 53.722 52.037 0.050 0.000 0.627 108 A CB -0.623 18.319 19.000 -0.097 0.000 0.818 108 A HN 0.506 nan 8.150 nan 0.000 0.445 109 L N -0.230 121.022 121.223 0.048 0.000 2.093 109 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 109 L C 2.966 179.884 176.870 0.080 0.000 1.085 109 L CA 1.775 56.658 54.840 0.072 0.000 0.755 109 L CB -1.013 41.058 42.059 0.021 0.000 0.904 109 L HN 0.664 nan 8.230 nan 0.000 0.435 110 T N -2.905 111.682 114.554 0.055 0.000 2.915 110 T HA -0.154 4.195 4.350 -0.001 0.000 0.269 110 T C 1.835 176.565 174.700 0.050 0.000 1.071 110 T CA 0.476 62.602 62.100 0.043 0.000 1.132 110 T CB -0.359 68.527 68.868 0.029 0.000 0.878 110 T HN 0.280 nan 8.240 nan 0.000 0.479 111 R N 0.844 121.387 120.500 0.072 0.000 2.371 111 R HA 0.052 4.391 4.340 -0.001 0.000 0.226 111 R C 0.010 176.337 176.300 0.045 0.000 1.132 111 R CA 0.354 56.493 56.100 0.065 0.000 1.027 111 R CB -0.525 29.833 30.300 0.096 0.000 0.848 111 R HN 0.335 nan 8.270 nan 0.000 0.479 112 V N 3.258 123.207 119.914 0.059 0.000 2.328 112 V HA 0.190 4.309 4.120 -0.001 0.000 0.278 112 V C -2.084 174.029 176.094 0.032 0.000 1.021 112 V CA -2.281 60.042 62.300 0.040 0.000 0.838 112 V CB 1.475 33.340 31.823 0.071 0.000 0.999 112 V HN -0.060 nan 8.190 nan 0.000 0.447 113 P HA 0.091 nan 4.420 nan 0.000 0.259 113 P C 1.055 178.370 177.300 0.024 0.000 1.163 113 P CA 1.638 64.750 63.100 0.021 0.000 0.760 113 P CB 0.450 32.161 31.700 0.018 0.000 0.762 114 G N 3.030 111.842 108.800 0.021 0.000 2.232 114 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.226 114 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.226 114 G C 0.134 175.045 174.900 0.018 0.000 0.996 114 G CA -0.394 44.717 45.100 0.020 0.000 0.626 114 G HN 0.508 nan 8.290 nan 0.000 0.509 115 I N 2.879 123.462 120.570 0.021 0.000 2.291 115 I HA 0.490 4.659 4.170 -0.001 0.000 0.292 115 I C 1.324 177.451 176.117 0.017 0.000 1.064 115 I CA -0.059 61.253 61.300 0.020 0.000 1.269 115 I CB 0.916 38.933 38.000 0.029 0.000 1.418 115 I HN 0.200 nan 8.210 nan 0.000 0.485 116 G N 3.644 112.451 108.800 0.012 0.000 2.562 116 G HA2 0.371 4.331 3.960 -0.001 0.000 0.275 116 G HA3 0.371 4.331 3.960 -0.001 0.000 0.275 116 G C 0.931 175.836 174.900 0.009 0.000 1.196 116 G CA 0.144 45.250 45.100 0.010 0.000 0.908 116 G HN 0.642 nan 8.290 nan 0.000 0.524 117 K N -0.290 120.115 120.400 0.008 0.000 2.009 117 K HA -0.120 4.199 4.320 -0.001 0.000 0.210 117 K C 2.860 179.462 176.600 0.003 0.000 1.049 117 K CA 2.673 58.964 56.287 0.006 0.000 0.929 117 K CB -1.510 30.993 32.500 0.005 0.000 0.714 117 K HN 0.899 nan 8.250 nan 0.000 0.440 118 R N 0.325 120.826 120.500 0.002 0.000 2.096 118 R HA -0.026 4.313 4.340 -0.001 0.000 0.240 118 R C 2.988 179.287 176.300 -0.002 0.000 1.139 118 R CA 2.367 58.467 56.100 -0.000 0.000 0.952 118 R CB -2.039 28.261 30.300 -0.001 0.000 0.854 118 R HN 0.816 nan 8.270 nan 0.000 0.436 119 G N 0.226 109.026 108.800 -0.000 0.000 2.476 119 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.218 119 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.218 119 G C 2.043 176.941 174.900 -0.002 0.000 1.164 119 G CA 1.984 47.083 45.100 -0.002 0.000 0.768 119 G HN 0.956 nan 8.290 nan 0.000 0.560 120 A N 0.717 123.537 122.820 0.001 0.000 1.908 120 A HA -0.063 4.256 4.320 -0.001 0.000 0.218 120 A C 2.169 179.749 177.584 -0.006 0.000 1.181 120 A CA 2.131 54.168 52.037 -0.000 0.000 0.627 120 A CB -0.468 18.534 19.000 0.004 0.000 0.818 120 A HN 0.476 nan 8.150 nan 0.000 0.445 121 E N -0.437 119.760 120.200 -0.006 0.000 2.038 121 E HA -0.209 4.140 4.350 -0.001 0.000 0.195 121 E C 2.346 178.940 176.600 -0.011 0.000 1.000 121 E CA 1.436 57.830 56.400 -0.009 0.000 0.803 121 E CB -0.208 29.488 29.700 -0.007 0.000 0.750 121 E HN 0.535 nan 8.360 nan 0.000 0.448 122 R N 0.213 120.706 120.500 -0.011 0.000 2.113 122 R HA -0.207 4.133 4.340 -0.001 0.000 0.244 122 R C 2.434 178.724 176.300 -0.017 0.000 1.142 122 R CA 1.782 57.873 56.100 -0.013 0.000 0.953 122 R CB -0.534 29.758 30.300 -0.013 0.000 0.860 122 R HN 0.279 nan 8.270 nan 0.000 0.438 123 M N 0.315 119.904 119.600 -0.018 0.000 2.084 123 M HA -0.169 4.311 4.480 -0.001 0.000 0.259 123 M C 2.495 178.781 176.300 -0.024 0.000 1.072 123 M CA 1.631 56.917 55.300 -0.023 0.000 1.107 123 M CB -0.578 32.010 32.600 -0.021 0.000 1.299 123 M HN -0.050 nan 8.290 nan 0.000 0.413 124 V N 1.000 120.901 119.914 -0.021 0.000 2.317 124 V HA -0.291 3.828 4.120 -0.001 0.000 0.251 124 V C 2.404 178.486 176.094 -0.021 0.000 1.065 124 V CA 1.981 64.267 62.300 -0.023 0.000 1.049 124 V CB -0.836 30.974 31.823 -0.021 0.000 0.651 124 V HN 0.422 nan 8.190 nan 0.000 0.450 125 L N 0.500 121.712 121.223 -0.018 0.000 1.944 125 L HA -0.231 4.109 4.340 -0.001 0.000 0.218 125 L C 2.357 179.216 176.870 -0.019 0.000 1.075 125 L CA 2.450 57.280 54.840 -0.017 0.000 0.767 125 L CB -1.073 40.977 42.059 -0.014 0.000 0.890 125 L HN 0.310 nan 8.230 nan 0.000 0.434 126 E N -0.937 119.250 120.200 -0.021 0.000 2.233 126 E HA -0.195 4.155 4.350 -0.001 0.000 0.199 126 E C 0.833 177.417 176.600 -0.026 0.000 1.004 126 E CA 1.978 58.364 56.400 -0.024 0.000 0.819 126 E CB -0.089 29.594 29.700 -0.028 0.000 0.738 126 E HN 0.635 nan 8.360 nan 0.000 0.478 127 L N -3.222 117.985 121.223 -0.027 0.000 3.524 127 L HA 0.399 4.738 4.340 -0.001 0.000 0.337 127 L C 1.097 177.951 176.870 -0.026 0.000 1.330 127 L CA -0.287 54.536 54.840 -0.028 0.000 0.966 127 L CB -0.087 41.950 42.059 -0.036 0.000 1.395 127 L HN -0.213 nan 8.230 nan 0.000 0.616 128 R N 1.630 122.116 120.500 -0.023 0.000 2.075 128 R HA -0.024 4.316 4.340 -0.001 0.000 0.232 128 R C 0.865 177.153 176.300 -0.020 0.000 1.126 128 R CA 1.851 57.938 56.100 -0.022 0.000 0.963 128 R CB -0.059 30.229 30.300 -0.020 0.000 0.858 128 R HN 0.598 nan 8.270 nan 0.000 0.435 129 D N 0.632 121.021 120.400 -0.018 0.000 3.110 129 D HA 0.177 4.817 4.640 -0.001 0.000 0.254 129 D C 0.127 176.417 176.300 -0.017 0.000 1.283 129 D CA -0.340 53.651 54.000 -0.016 0.000 0.944 129 D CB 0.109 40.901 40.800 -0.013 0.000 1.066 129 D HN 0.294 nan 8.370 nan 0.000 0.496 130 K N -0.555 119.833 120.400 -0.020 0.000 2.617 130 K HA 0.212 4.531 4.320 -0.001 0.000 0.184 130 K C -0.486 176.100 176.600 -0.024 0.000 1.295 130 K CA 0.064 56.338 56.287 -0.022 0.000 1.112 130 K CB 1.683 34.167 32.500 -0.025 0.000 1.069 130 K HN 0.350 nan 8.250 nan 0.000 0.570 146 A N 0.908 123.729 122.820 0.002 0.000 1.832 146 A HA 0.305 4.625 4.320 -0.001 0.000 0.214 146 A C 2.542 180.127 177.584 0.002 0.000 1.200 146 A CA 3.217 55.255 52.037 0.001 0.000 0.610 146 A CB -0.503 18.497 19.000 0.000 0.000 0.842 146 A HN 1.862 nan 8.150 nan 0.000 0.444 147 V N -1.233 118.681 119.914 0.001 0.000 0.516 147 V HA -0.453 3.667 4.120 -0.001 0.000 0.092 147 V C 2.265 178.358 176.094 -0.002 0.000 2.243 147 V CA 2.805 65.106 62.300 0.001 0.000 3.573 147 V CB -1.472 30.353 31.823 0.004 0.000 0.862 147 V HN 0.762 nan 8.190 nan 0.000 0.902 148 R N 0.032 120.531 120.500 -0.001 0.000 2.088 148 R HA -0.200 4.139 4.340 -0.001 0.000 0.232 148 R C 2.445 178.740 176.300 -0.008 0.000 1.136 148 R CA 2.494 58.591 56.100 -0.005 0.000 0.926 148 R CB -0.477 29.821 30.300 -0.003 0.000 0.837 148 R HN 0.669 nan 8.270 nan 0.000 0.429 149 S N 0.064 115.761 115.700 -0.005 0.000 2.351 149 S HA -0.069 4.401 4.470 -0.001 0.000 0.220 149 S C -1.036 173.562 174.600 -0.003 0.000 1.035 149 S CA 1.608 59.806 58.200 -0.005 0.000 1.031 149 S CB -0.980 62.218 63.200 -0.003 0.000 0.928 149 S HN 0.231 nan 8.310 nan 0.000 0.433 150 P HA -0.125 nan 4.420 nan 0.000 0.219 150 P C 1.674 178.974 177.300 0.000 0.000 1.161 150 P CA 1.335 64.436 63.100 0.000 0.000 0.909 150 P CB -0.320 31.380 31.700 0.000 0.000 0.793 151 V N -0.024 119.888 119.914 -0.005 0.000 2.252 151 V HA -0.236 3.883 4.120 -0.001 0.000 0.249 151 V C 2.610 178.696 176.094 -0.013 0.000 1.056 151 V CA 2.440 64.734 62.300 -0.010 0.000 1.022 151 V CB -1.607 30.205 31.823 -0.019 0.000 0.641 151 V HN 0.077 nan 8.190 nan 0.000 0.445 152 V N -1.363 118.540 119.914 -0.017 0.000 2.626 152 V HA -0.210 3.910 4.120 -0.001 0.000 0.252 152 V C 2.189 178.285 176.094 0.003 0.000 1.067 152 V CA 2.318 64.605 62.300 -0.022 0.000 1.081 152 V CB -0.577 31.232 31.823 -0.024 0.000 0.686 152 V HN 0.660 nan 8.190 nan 0.000 0.468 153 E N 0.847 121.052 120.200 0.008 0.000 2.038 153 E HA -0.231 4.119 4.350 -0.001 0.000 0.195 153 E C 2.311 178.930 176.600 0.032 0.000 1.000 153 E CA 1.741 58.151 56.400 0.018 0.000 0.803 153 E CB -0.457 29.249 29.700 0.011 0.000 0.750 153 E HN 0.723 nan 8.360 nan 0.000 0.448 154 A N 1.193 124.030 122.820 0.029 0.000 1.884 154 A HA -0.245 4.075 4.320 -0.001 0.000 0.219 154 A C 2.242 179.876 177.584 0.084 0.000 1.197 154 A CA 1.883 53.947 52.037 0.044 0.000 0.637 154 A CB -0.970 18.050 19.000 0.033 0.000 0.827 154 A HN 0.319 nan 8.150 nan 0.000 0.450 155 L N -0.711 120.567 121.223 0.091 0.000 2.017 155 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 155 L C 2.488 179.533 176.870 0.292 0.000 1.073 155 L CA 1.308 56.274 54.840 0.210 0.000 0.745 155 L CB -0.857 41.204 42.059 0.004 0.000 0.894 155 L HN 0.241 nan 8.230 nan 0.000 0.432 156 V N 0.666 120.679 119.914 0.165 0.000 2.453 156 V HA -0.275 3.845 4.120 -0.001 0.000 0.252 156 V C 2.569 178.723 176.094 0.100 0.000 1.068 156 V CA 2.055 64.439 62.300 0.140 0.000 1.070 156 V CB -1.318 30.550 31.823 0.076 0.000 0.664 156 V HN 0.626 nan 8.190 nan 0.000 0.461 157 G N -0.558 108.292 108.800 0.084 0.000 2.421 157 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.217 157 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.217 157 G C 1.351 176.275 174.900 0.040 0.000 1.143 157 G CA 0.320 45.449 45.100 0.050 0.000 0.784 157 G HN 0.526 nan 8.290 nan 0.000 0.541 158 L N 0.572 121.840 121.223 0.076 0.000 2.650 158 L HA 0.275 4.615 4.340 -0.001 0.000 0.235 158 L C 1.979 178.772 176.870 -0.128 0.000 1.149 158 L CA 0.524 55.374 54.840 0.016 0.000 0.887 158 L CB 0.086 42.206 42.059 0.102 0.000 1.021 158 L HN 0.379 nan 8.230 nan 0.000 0.441 159 G N -1.471 107.285 108.800 -0.073 0.000 2.195 159 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.224 159 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.224 159 G C 0.285 175.095 174.900 -0.150 0.000 0.990 159 G CA -0.537 44.481 45.100 -0.137 0.000 0.639 159 G HN 0.118 nan 8.290 nan 0.000 0.514 160 F N 1.407 121.355 119.950 -0.002 0.000 2.444 160 F HA 0.557 5.085 4.527 0.001 0.000 0.297 160 F C 1.157 176.955 175.800 -0.003 0.000 1.295 160 F CA 0.663 58.662 58.000 -0.002 0.000 1.286 160 F CB 0.420 39.419 39.000 -0.002 0.000 1.298 160 F HN 0.359 nan 8.300 nan 0.000 0.531 161 A N -0.042 122.935 122.820 0.262 0.000 2.337 161 A HA 0.657 4.977 4.320 -0.001 0.000 0.329 161 A C 0.674 178.312 177.584 0.090 0.000 1.146 161 A CA -0.173 51.940 52.037 0.126 0.000 0.800 161 A CB 0.881 19.936 19.000 0.092 0.000 1.220 161 A HN 0.909 nan 8.150 nan 0.000 0.472 162 A N 1.932 124.785 122.820 0.055 0.000 1.903 162 A HA -0.069 4.251 4.320 -0.001 0.000 0.219 162 A C 2.377 179.969 177.584 0.014 0.000 1.191 162 A CA 3.283 55.338 52.037 0.029 0.000 0.638 162 A CB -1.229 17.783 19.000 0.020 0.000 0.823 162 A HN 1.539 nan 8.150 nan 0.000 0.451 163 K N -0.747 119.663 120.400 0.018 0.000 1.988 163 K HA -0.278 4.042 4.320 -0.001 0.000 0.221 163 K C 2.085 178.681 176.600 -0.006 0.000 1.053 163 K CA 2.202 58.493 56.287 0.007 0.000 0.959 163 K CB -1.220 31.288 32.500 0.014 0.000 0.728 163 K HN 0.749 nan 8.250 nan 0.000 0.447 164 Q N -0.752 119.052 119.800 0.007 0.000 2.112 164 Q HA -0.120 4.219 4.340 -0.001 0.000 0.206 164 Q C 2.598 178.527 176.000 -0.117 0.000 0.987 164 Q CA 1.513 57.299 55.803 -0.028 0.000 0.858 164 Q CB -0.397 28.365 28.738 0.040 0.000 0.905 164 Q HN 0.687 nan 8.270 nan 0.000 0.420 165 A N 1.250 124.004 122.820 -0.110 0.000 1.858 165 A HA -0.251 4.068 4.320 -0.001 0.000 0.216 165 A C 1.883 179.396 177.584 -0.118 0.000 1.190 165 A CA 1.612 53.546 52.037 -0.171 0.000 0.617 165 A CB -0.558 18.397 19.000 -0.074 0.000 0.827 165 A HN 0.340 nan 8.150 nan 0.000 0.443 166 E N -0.421 119.741 120.200 -0.063 0.000 2.023 166 E HA -0.233 4.116 4.350 -0.001 0.000 0.196 166 E C 2.087 178.656 176.600 -0.053 0.000 1.003 166 E CA 1.457 57.829 56.400 -0.047 0.000 0.809 166 E CB -0.289 29.395 29.700 -0.026 0.000 0.755 166 E HN 0.699 nan 8.360 nan 0.000 0.449 167 E N 0.402 120.573 120.200 -0.049 0.000 2.048 167 E HA -0.285 4.065 4.350 -0.001 0.000 0.202 167 E C 2.117 178.681 176.600 -0.059 0.000 1.021 167 E CA 1.213 57.586 56.400 -0.044 0.000 0.825 167 E CB -0.242 29.435 29.700 -0.038 0.000 0.756 167 E HN 0.246 nan 8.360 nan 0.000 0.454 168 A N 0.713 123.478 122.820 -0.092 0.000 1.917 168 A HA -0.242 4.077 4.320 -0.001 0.000 0.219 168 A C 2.409 179.940 177.584 -0.088 0.000 1.182 168 A CA 2.329 54.301 52.037 -0.109 0.000 0.633 168 A CB -0.988 17.901 19.000 -0.185 0.000 0.819 168 A HN 0.245 nan 8.150 nan 0.000 0.448 169 T N 0.049 114.551 114.554 -0.086 0.000 2.737 169 T HA -0.110 4.239 4.350 -0.001 0.000 0.265 169 T C 1.551 176.225 174.700 -0.042 0.000 1.038 169 T CA 1.368 63.429 62.100 -0.065 0.000 1.144 169 T CB -0.452 68.381 68.868 -0.059 0.000 0.866 169 T HN 0.480 nan 8.240 nan 0.000 0.434 170 D N 1.130 121.511 120.400 -0.032 0.000 2.158 170 D HA -0.090 4.549 4.640 -0.001 0.000 0.197 170 D C 2.236 178.526 176.300 -0.018 0.000 0.995 170 D CA 1.257 55.248 54.000 -0.015 0.000 0.846 170 D CB -0.618 40.176 40.800 -0.010 0.000 0.941 170 D HN 0.323 nan 8.370 nan 0.000 0.456 171 T N 0.570 115.107 114.554 -0.030 0.000 2.759 171 T HA -0.092 4.258 4.350 -0.001 0.000 0.269 171 T C 2.203 176.878 174.700 -0.042 0.000 1.042 171 T CA 0.699 62.780 62.100 -0.032 0.000 1.140 171 T CB -0.108 68.737 68.868 -0.038 0.000 0.864 171 T HN 0.003 nan 8.240 nan 0.000 0.455 172 V N 1.264 121.148 119.914 -0.049 0.000 2.273 172 V HA -0.015 4.104 4.120 -0.001 0.000 0.242 172 V C 2.450 178.503 176.094 -0.068 0.000 1.035 172 V CA 1.270 63.536 62.300 -0.057 0.000 1.013 172 V CB -0.667 31.123 31.823 -0.055 0.000 0.652 172 V HN 0.411 nan 8.190 nan 0.000 0.452 173 L N 0.490 121.684 121.223 -0.048 0.000 2.127 173 L HA -0.162 4.177 4.340 -0.001 0.000 0.211 173 L C 2.775 179.609 176.870 -0.060 0.000 1.089 173 L CA 1.355 56.171 54.840 -0.039 0.000 0.757 173 L CB -1.023 41.039 42.059 0.007 0.000 0.899 173 L HN 0.365 nan 8.230 nan 0.000 0.434 174 A N 0.752 123.556 122.820 -0.027 0.000 1.869 174 A HA -0.311 4.008 4.320 -0.001 0.000 0.218 174 A C 2.507 179.952 177.584 -0.233 0.000 1.203 174 A CA 2.422 54.446 52.037 -0.021 0.000 0.638 174 A CB -0.923 18.080 19.000 0.004 0.000 0.831 174 A HN 0.427 nan 8.150 nan 0.000 0.450 175 A N -1.897 120.813 122.820 -0.185 0.000 2.119 175 A HA 0.038 4.357 4.320 -0.001 0.000 0.217 175 A C 1.128 178.540 177.584 -0.287 0.000 1.153 175 A CA 1.543 53.458 52.037 -0.202 0.000 0.692 175 A CB -0.249 18.685 19.000 -0.110 0.000 0.799 175 A HN 0.493 nan 8.150 nan 0.000 0.458 176 N N -1.161 117.345 118.700 -0.324 0.000 2.732 176 N HA 0.206 4.945 4.740 -0.001 0.000 0.235 176 N C 0.140 175.523 175.510 -0.212 0.000 1.466 176 N CA -0.349 52.535 53.050 -0.277 0.000 0.751 176 N CB -0.341 38.069 38.487 -0.128 0.000 1.317 176 N HN 0.394 nan 8.380 nan 0.000 0.525 177 H N -0.409 118.656 119.070 -0.009 0.000 2.407 177 H HA -0.201 4.354 4.556 -0.002 0.000 0.293 177 H C 1.722 177.045 175.328 -0.007 0.000 1.122 177 H CA 2.526 58.569 56.048 -0.008 0.000 1.232 177 H CB -0.079 29.679 29.762 -0.007 0.000 1.361 177 H HN 0.635 nan 8.280 nan 0.000 0.498 178 D N 1.936 122.384 120.400 0.081 0.000 2.221 178 D HA 0.060 4.699 4.640 -0.001 0.000 0.204 178 D C 1.502 177.813 176.300 0.018 0.000 0.982 178 D CA 0.800 54.827 54.000 0.044 0.000 0.857 178 D CB -0.649 40.165 40.800 0.025 0.000 0.934 178 D HN 0.763 nan 8.370 nan 0.000 0.475 179 A N 0.198 123.018 122.820 -0.000 0.000 2.615 179 A HA 0.455 4.774 4.320 -0.001 0.000 0.230 179 A C 1.281 178.865 177.584 -0.000 0.000 1.062 179 A CA 0.928 52.960 52.037 -0.008 0.000 0.758 179 A CB -0.190 18.797 19.000 -0.021 0.000 0.995 179 A HN 0.808 nan 8.150 nan 0.000 0.511 180 T N -1.798 112.754 114.554 -0.003 0.000 2.923 180 T HA 0.436 4.786 4.350 -0.001 0.000 0.281 180 T C 1.141 175.839 174.700 -0.003 0.000 0.995 180 T CA 0.234 62.334 62.100 -0.001 0.000 0.985 180 T CB 1.182 70.050 68.868 -0.000 0.000 1.114 180 T HN 0.806 nan 8.240 nan 0.000 0.548 181 T N -0.254 114.299 114.554 -0.001 0.000 2.962 181 T HA -0.092 4.257 4.350 -0.001 0.000 0.270 181 T C 1.869 176.567 174.700 -0.003 0.000 1.088 181 T CA 1.882 63.981 62.100 -0.002 0.000 1.127 181 T CB -0.846 68.022 68.868 0.001 0.000 0.883 181 T HN 0.765 nan 8.240 nan 0.000 0.493 182 S N 0.276 115.975 115.700 -0.002 0.000 2.460 182 S HA 0.013 4.482 4.470 -0.001 0.000 0.226 182 S C 2.345 176.942 174.600 -0.004 0.000 1.057 182 S CA 0.885 59.085 58.200 -0.001 0.000 0.948 182 S CB -0.655 62.546 63.200 0.002 0.000 0.822 182 S HN 0.588 nan 8.310 nan 0.000 0.512 183 S N 2.538 118.235 115.700 -0.006 0.000 2.442 183 S HA 0.103 4.572 4.470 -0.001 0.000 0.236 183 S C 1.995 176.586 174.600 -0.015 0.000 1.007 183 S CA 0.817 59.011 58.200 -0.009 0.000 0.965 183 S CB -0.851 62.344 63.200 -0.009 0.000 0.773 183 S HN 0.790 nan 8.310 nan 0.000 0.504 184 A N 2.272 125.082 122.820 -0.017 0.000 1.855 184 A HA 0.155 4.474 4.320 -0.001 0.000 0.215 184 A C 2.259 179.827 177.584 -0.026 0.000 1.191 184 A CA 1.278 53.300 52.037 -0.024 0.000 0.613 184 A CB -1.028 17.958 19.000 -0.022 0.000 0.829 184 A HN 0.509 nan 8.150 nan 0.000 0.442 185 L N -0.528 120.684 121.223 -0.018 0.000 1.997 185 L HA -0.312 4.027 4.340 -0.001 0.000 0.216 185 L C 2.969 179.832 176.870 -0.013 0.000 1.074 185 L CA 2.223 57.054 54.840 -0.015 0.000 0.763 185 L CB -0.372 41.686 42.059 -0.001 0.000 0.890 185 L HN 0.460 nan 8.230 nan 0.000 0.434 186 R N -0.981 119.515 120.500 -0.007 0.000 2.073 186 R HA -0.138 4.201 4.340 -0.001 0.000 0.234 186 R C 2.273 178.567 176.300 -0.010 0.000 1.134 186 R CA 1.698 57.797 56.100 -0.002 0.000 0.952 186 R CB -0.642 29.658 30.300 -0.001 0.000 0.850 186 R HN 0.285 nan 8.270 nan 0.000 0.433 187 S N 0.959 116.647 115.700 -0.019 0.000 2.382 187 S HA -0.142 4.327 4.470 -0.001 0.000 0.228 187 S C 2.140 176.718 174.600 -0.037 0.000 1.027 187 S CA 1.237 59.421 58.200 -0.027 0.000 0.991 187 S CB -0.244 62.937 63.200 -0.033 0.000 0.823 187 S HN 0.508 nan 8.310 nan 0.000 0.469 188 A N 1.042 123.833 122.820 -0.049 0.000 1.969 188 A HA 0.049 4.369 4.320 -0.001 0.000 0.218 188 A C 2.064 179.597 177.584 -0.085 0.000 1.169 188 A CA 0.992 52.981 52.037 -0.081 0.000 0.635 188 A CB -0.522 18.418 19.000 -0.099 0.000 0.810 188 A HN 0.457 nan 8.150 nan 0.000 0.445 189 L N -1.307 119.894 121.223 -0.038 0.000 2.095 189 L HA -0.080 4.260 4.340 -0.001 0.000 0.204 189 L C 2.824 179.704 176.870 0.017 0.000 1.080 189 L CA 1.060 55.905 54.840 0.008 0.000 0.759 189 L CB -0.579 41.510 42.059 0.049 0.000 0.914 189 L HN 0.284 nan 8.230 nan 0.000 0.439 190 S N 0.251 115.953 115.700 0.005 0.000 2.380 190 S HA -0.233 4.236 4.470 -0.001 0.000 0.229 190 S C 1.903 176.502 174.600 -0.001 0.000 1.050 190 S CA 1.562 59.764 58.200 0.004 0.000 1.100 190 S CB -0.441 62.756 63.200 -0.005 0.000 0.984 190 S HN 0.249 nan 8.310 nan 0.000 0.434 191 L N 1.258 122.470 121.223 -0.019 0.000 1.971 191 L HA -0.109 4.230 4.340 -0.001 0.000 0.215 191 L C 2.178 179.038 176.870 -0.018 0.000 1.072 191 L CA 1.914 56.738 54.840 -0.027 0.000 0.758 191 L CB -1.205 40.824 42.059 -0.050 0.000 0.889 191 L HN 0.370 nan 8.230 nan 0.000 0.433 192 L N -0.402 120.803 121.223 -0.031 0.000 2.450 192 L HA -0.111 4.229 4.340 -0.001 0.000 0.224 192 L C 2.027 178.944 176.870 0.079 0.000 1.149 192 L CA 0.777 55.613 54.840 -0.008 0.000 0.816 192 L CB -0.590 41.404 42.059 -0.108 0.000 0.932 192 L HN 0.383 nan 8.230 nan 0.000 0.449 193 G N -1.167 107.670 108.800 0.062 0.000 3.181 193 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.219 193 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.219 193 G C 0.729 175.653 174.900 0.041 0.000 1.182 193 G CA -0.333 44.805 45.100 0.064 0.000 0.791 193 G HN 0.286 nan 8.290 nan 0.000 0.537 194 K N -0.421 119.998 120.400 0.032 0.000 3.078 194 K HA -0.176 4.144 4.320 -0.001 0.000 0.261 194 K C 1.171 177.779 176.600 0.014 0.000 0.947 194 K CA 0.003 56.301 56.287 0.019 0.000 0.702 194 K CB -1.695 30.817 32.500 0.020 0.000 1.318 194 K HN 1.114 nan 8.250 nan 0.000 0.473 195 A N 0.000 122.827 122.820 0.012 0.000 2.254 195 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 195 A CA 0.000 52.042 52.037 0.009 0.000 0.836 195 A CB 0.000 19.001 19.000 0.002 0.000 0.831 195 A HN 0.000 nan 8.150 nan 0.000 0.486