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 1b82_1_B DATA FIRST_RESID 0 DATA SEQUENCE RATcSNGKTV GDASccAWFD VLDDIQQNLF HGGQcGAEAH ESIRLVFHDS DATA SEQUENCE IAISPAMEAQ GKFGGGGADG SIMIFDDIET AFHPNIGLDE IVKLQKPFVQ DATA SEQUENCE KHGVTPGDFI AFAGAVALSN cPGAPQMNFF TGRAPATQPA PDGLVPEPFH DATA SEQUENCE TVDQIINRVN DAGEFDELEL VWMLSAHSVA AVNDVDPTVQ GLPFDSTPGI DATA SEQUENCE FDSQFFVETQ LRGTAFPGSG GNQGEVESPL PGEIRIQSDH TIARDSRTAc DATA SEQUENCE EWQSFVNNQS KLVDDFQFIF LALTQLGQDP NAMTDcSDVI PQSKPIPGNL DATA SEQUENCE PFSFFPAGKT IKDVEQAcAE TPFPTLTTLP GPETSVQRIP PPPGA 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 0 R HA 0.000 nan 4.340 nan 0.000 0.208 0 R C 0.000 176.314 176.300 0.024 0.000 0.893 0 R CA 0.000 56.111 56.100 0.018 0.000 0.921 0 R CB 0.000 30.311 30.300 0.019 0.000 0.687 1 A N 0.478 123.319 122.820 0.035 0.000 2.539 1 A HA 0.741 5.058 4.320 -0.005 0.000 0.296 1 A C -1.092 176.523 177.584 0.050 0.000 1.073 1 A CA -0.501 51.561 52.037 0.041 0.000 0.700 1 A CB 2.100 21.128 19.000 0.047 0.000 1.296 1 A HN 0.417 nan 8.150 nan 0.000 0.405 2 T N 1.299 115.878 114.554 0.041 0.000 2.771 2 T HA 0.458 4.805 4.350 -0.005 0.000 0.281 2 T C 0.079 174.804 174.700 0.041 0.000 0.982 2 T CA -0.179 61.943 62.100 0.036 0.000 0.978 2 T CB 0.290 69.168 68.868 0.017 0.000 0.930 2 T HN 0.744 nan 8.240 nan 0.000 0.447 3 c N 2.150 120.779 118.600 0.049 0.000 2.553 3 c HA 0.230 4.798 4.570 -0.005 0.000 0.345 3 c C 2.604 176.687 174.090 -0.012 0.000 1.369 3 c CA -0.302 56.056 56.329 0.048 0.000 2.447 3 c CB 0.612 43.173 42.510 0.085 0.000 2.358 3 c HN 1.096 nan 8.230 nan 0.000 0.676 4 S N 1.639 117.335 115.700 -0.007 0.000 2.442 4 S HA -0.190 4.278 4.470 -0.005 0.000 0.236 4 S C 1.208 175.770 174.600 -0.064 0.000 1.007 4 S CA 1.857 60.043 58.200 -0.023 0.000 0.965 4 S CB -0.655 62.543 63.200 -0.002 0.000 0.773 4 S HN 0.893 nan 8.310 nan 0.000 0.504 5 N N 1.159 119.779 118.700 -0.133 0.000 2.398 5 N HA 0.208 4.945 4.740 -0.005 0.000 0.188 5 N C 1.302 176.709 175.510 -0.172 0.000 1.122 5 N CA 0.790 53.728 53.050 -0.187 0.000 0.866 5 N CB -0.586 37.698 38.487 -0.339 0.000 0.970 5 N HN 0.668 nan 8.380 nan 0.000 0.462 6 G N -0.398 108.328 108.800 -0.124 0.000 2.176 6 G HA2 -0.309 3.648 3.960 -0.005 0.000 0.253 6 G HA3 -0.309 3.648 3.960 -0.005 0.000 0.253 6 G C -0.194 174.658 174.900 -0.080 0.000 0.979 6 G CA 0.300 45.351 45.100 -0.083 0.000 0.641 6 G HN 0.502 nan 8.290 nan 0.000 0.530 7 K N 1.477 121.794 120.400 -0.140 0.000 2.144 7 K HA 0.567 4.884 4.320 -0.005 0.000 0.270 7 K C 0.745 177.367 176.600 0.037 0.000 1.005 7 K CA 0.318 56.569 56.287 -0.059 0.000 0.932 7 K CB 0.963 33.391 32.500 -0.120 0.000 1.021 7 K HN 0.309 nan 8.250 nan 0.000 0.462 8 T N -1.363 113.232 114.554 0.068 0.000 2.875 8 T HA 0.610 4.957 4.350 -0.005 0.000 0.284 8 T C -0.019 174.749 174.700 0.114 0.000 0.995 8 T CA -0.902 61.244 62.100 0.076 0.000 1.060 8 T CB 0.922 69.818 68.868 0.046 0.000 0.967 8 T HN 0.354 nan 8.240 nan 0.000 0.476 9 V N -0.751 119.225 119.914 0.104 0.000 3.160 9 V HA 0.880 4.997 4.120 -0.005 0.000 0.310 9 V C 1.148 177.263 176.094 0.036 0.000 1.181 9 V CA -0.569 61.784 62.300 0.089 0.000 1.047 9 V CB 1.240 33.141 31.823 0.130 0.000 1.068 9 V HN 0.903 nan 8.190 nan 0.000 0.441 10 G N -0.567 108.229 108.800 -0.007 0.000 2.511 10 G HA2 0.114 4.071 3.960 -0.005 0.000 0.217 10 G HA3 0.114 4.071 3.960 -0.005 0.000 0.217 10 G C 0.257 175.148 174.900 -0.016 0.000 1.133 10 G CA 1.100 46.184 45.100 -0.027 0.000 0.792 10 G HN 0.916 nan 8.290 nan 0.000 0.539 11 D N -1.774 118.623 120.400 -0.004 0.000 2.837 11 D HA 0.412 5.050 4.640 -0.005 0.000 0.220 11 D C 0.973 177.297 176.300 0.040 0.000 1.236 11 D CA -0.130 53.875 54.000 0.009 0.000 0.838 11 D CB 1.902 42.695 40.800 -0.012 0.000 1.647 11 D HN -0.050 nan 8.370 nan 0.000 0.486 12 A N 1.987 124.835 122.820 0.047 0.000 2.070 12 A HA -0.146 4.172 4.320 -0.005 0.000 0.220 12 A C 1.964 179.597 177.584 0.081 0.000 1.159 12 A CA 2.022 54.099 52.037 0.067 0.000 0.656 12 A CB -0.477 18.555 19.000 0.053 0.000 0.800 12 A HN 0.594 nan 8.150 nan 0.000 0.453 13 S N -1.019 114.724 115.700 0.072 0.000 2.469 13 S HA -0.182 4.285 4.470 -0.005 0.000 0.238 13 S C 1.687 176.387 174.600 0.165 0.000 0.998 13 S CA 1.321 59.580 58.200 0.097 0.000 0.957 13 S CB -1.295 61.955 63.200 0.084 0.000 0.764 13 S HN 0.588 nan 8.310 nan 0.000 0.514 14 c N 0.862 119.550 118.600 0.146 0.000 2.448 14 c HA 0.102 4.669 4.570 -0.005 0.000 0.280 14 c C 2.880 177.107 174.090 0.228 0.000 1.398 14 c CA -0.149 56.299 56.329 0.198 0.000 1.774 14 c CB -1.923 40.621 42.510 0.058 0.000 1.888 14 c HN 0.741 nan 8.230 nan 0.000 0.519 15 c N 1.260 119.991 118.600 0.218 0.000 2.411 15 c HA -0.088 4.479 4.570 -0.005 0.000 0.279 15 c C 3.061 177.300 174.090 0.248 0.000 1.288 15 c CA 1.220 57.739 56.329 0.315 0.000 1.764 15 c CB -1.513 41.142 42.510 0.241 0.000 1.974 15 c HN 0.713 nan 8.230 nan 0.000 0.498 16 A N -0.686 122.199 122.820 0.109 0.000 2.070 16 A HA -0.196 4.122 4.320 -0.005 0.000 0.220 16 A C 1.718 179.191 177.584 -0.185 0.000 1.159 16 A CA 1.112 53.121 52.037 -0.046 0.000 0.656 16 A CB -0.773 18.128 19.000 -0.166 0.000 0.800 16 A HN 0.811 nan 8.150 nan 0.000 0.453 17 W N -1.683 119.525 121.300 -0.153 0.000 2.699 17 W HA 0.065 4.723 4.660 -0.003 0.000 0.249 17 W C 1.463 177.808 176.519 -0.289 0.000 1.280 17 W CA 0.071 57.191 57.345 -0.376 0.000 1.345 17 W CB -0.416 28.738 29.460 -0.510 0.000 1.128 17 W HN 0.360 nan 8.180 nan 0.000 0.642 18 F N 0.565 120.598 119.950 0.138 0.000 2.234 18 F HA -0.195 4.330 4.527 -0.003 0.000 0.299 18 F C 2.077 177.911 175.800 0.057 0.000 1.087 18 F CA 1.321 59.394 58.000 0.122 0.000 1.340 18 F CB -0.748 38.309 39.000 0.095 0.000 1.031 18 F HN -0.154 nan 8.300 nan 0.000 0.500 19 D N -0.007 120.482 120.400 0.148 0.000 2.117 19 D HA -0.134 4.504 4.640 -0.005 0.000 0.197 19 D C 2.527 178.777 176.300 -0.082 0.000 0.987 19 D CA 1.386 55.425 54.000 0.066 0.000 0.829 19 D CB -0.507 40.325 40.800 0.053 0.000 0.961 19 D HN 0.121 nan 8.370 nan 0.000 0.460 20 V N 1.382 121.109 119.914 -0.312 0.000 2.358 20 V HA -0.207 3.911 4.120 -0.005 0.000 0.246 20 V C 2.530 178.643 176.094 0.032 0.000 1.047 20 V CA 0.947 62.973 62.300 -0.457 0.000 1.035 20 V CB -0.512 30.998 31.823 -0.523 0.000 0.658 20 V HN 0.105 nan 8.190 nan 0.000 0.452 21 L N 0.943 122.308 121.223 0.237 0.000 1.989 21 L HA -0.233 4.104 4.340 -0.005 0.000 0.211 21 L C 2.105 179.061 176.870 0.143 0.000 1.071 21 L CA 2.658 57.672 54.840 0.290 0.000 0.749 21 L CB -0.838 41.414 42.059 0.322 0.000 0.890 21 L HN 0.415 nan 8.230 nan 0.000 0.431 22 D N -1.258 119.230 120.400 0.146 0.000 2.144 22 D HA -0.234 4.403 4.640 -0.005 0.000 0.199 22 D C 1.859 178.213 176.300 0.090 0.000 0.984 22 D CA 1.235 55.304 54.000 0.115 0.000 0.834 22 D CB -0.074 40.799 40.800 0.122 0.000 0.955 22 D HN 0.501 nan 8.370 nan 0.000 0.465 23 D N -0.276 120.186 120.400 0.102 0.000 2.097 23 D HA -0.124 4.513 4.640 -0.005 0.000 0.197 23 D C 2.223 178.525 176.300 0.003 0.000 0.984 23 D CA 1.266 55.359 54.000 0.156 0.000 0.826 23 D CB -0.279 40.731 40.800 0.350 0.000 0.973 23 D HN 0.539 nan 8.370 nan 0.000 0.460 24 I N -1.556 118.905 120.570 -0.182 0.000 2.439 24 I HA -0.124 4.043 4.170 -0.005 0.000 0.251 24 I C 1.895 177.802 176.117 -0.350 0.000 1.139 24 I CA 0.720 61.697 61.300 -0.537 0.000 1.438 24 I CB -0.339 37.278 38.000 -0.639 0.000 1.085 24 I HN -0.114 nan 8.210 nan 0.000 0.427 25 Q N 1.250 121.005 119.800 -0.075 0.000 2.084 25 Q HA -0.270 4.068 4.340 -0.005 0.000 0.202 25 Q C 2.221 178.241 176.000 0.033 0.000 0.978 25 Q CA 2.264 58.107 55.803 0.067 0.000 0.844 25 Q CB -0.318 28.472 28.738 0.087 0.000 0.898 25 Q HN 0.764 nan 8.270 nan 0.000 0.426 26 Q N -0.115 119.689 119.800 0.007 0.000 2.123 26 Q HA -0.053 4.285 4.340 -0.005 0.000 0.196 26 Q C 1.203 177.182 176.000 -0.035 0.000 0.958 26 Q CA 0.863 56.675 55.803 0.016 0.000 0.841 26 Q CB 0.297 29.060 28.738 0.043 0.000 0.915 26 Q HN 0.292 nan 8.270 nan 0.000 0.455 27 N N -0.077 118.600 118.700 -0.037 0.000 2.356 27 N HA 0.002 4.739 4.740 -0.005 0.000 0.178 27 N C 1.270 176.727 175.510 -0.088 0.000 1.075 27 N CA 0.331 53.381 53.050 0.000 0.000 0.889 27 N CB 0.664 39.295 38.487 0.240 0.000 0.999 27 N HN 0.222 nan 8.380 nan 0.000 0.464 28 L N -0.995 120.029 121.223 -0.331 0.000 2.526 28 L HA 0.337 4.674 4.340 -0.005 0.000 0.210 28 L C 0.367 176.992 176.870 -0.409 0.000 1.048 28 L CA 0.993 55.554 54.840 -0.466 0.000 0.852 28 L CB -0.018 41.480 42.059 -0.934 0.000 1.128 28 L HN -0.203 nan 8.230 nan 0.000 0.482 29 F N 0.400 120.274 119.950 -0.126 0.000 2.639 29 F HA 0.337 4.861 4.527 -0.005 0.000 0.300 29 F C 0.319 176.163 175.800 0.073 0.000 1.109 29 F CA -0.924 57.066 58.000 -0.016 0.000 1.335 29 F CB -1.003 37.966 39.000 -0.051 0.000 1.014 29 F HN 0.099 nan 8.300 nan 0.000 0.537 30 H N -0.213 118.929 119.070 0.120 0.000 2.604 30 H HA -0.165 4.388 4.556 -0.005 0.000 0.321 30 H C 1.502 176.876 175.328 0.076 0.000 1.132 30 H CA 0.621 56.719 56.048 0.083 0.000 1.129 30 H CB -1.401 28.402 29.762 0.069 0.000 1.526 30 H HN 0.581 nan 8.280 nan 0.000 0.415 31 G N -0.832 108.049 108.800 0.136 0.000 2.248 31 G HA2 0.036 3.994 3.960 -0.005 0.000 0.263 31 G HA3 0.036 3.994 3.960 -0.005 0.000 0.263 31 G C 0.985 175.945 174.900 0.100 0.000 1.082 31 G CA 0.957 46.119 45.100 0.105 0.000 0.863 31 G HN 1.702 nan 8.290 nan 0.000 0.495 32 G N -1.545 107.331 108.800 0.127 0.000 2.225 32 G HA2 -0.182 3.775 3.960 -0.005 0.000 0.264 32 G HA3 -0.182 3.775 3.960 -0.005 0.000 0.264 32 G C 0.240 175.147 174.900 0.012 0.000 1.060 32 G CA 0.949 46.091 45.100 0.070 0.000 0.833 32 G HN 1.158 nan 8.290 nan 0.000 0.498 33 Q N -1.333 118.493 119.800 0.043 0.000 2.260 33 Q HA 0.486 4.823 4.340 -0.005 0.000 0.238 33 Q C 0.645 176.566 176.000 -0.132 0.000 0.948 33 Q CA -0.261 55.532 55.803 -0.017 0.000 0.895 33 Q CB 1.895 30.650 28.738 0.028 0.000 1.218 33 Q HN 0.470 nan 8.270 nan 0.000 0.470 34 c N 2.804 121.324 118.600 -0.132 0.000 2.582 34 c HA 0.570 5.137 4.570 -0.005 0.000 0.477 34 c C 0.606 174.531 174.090 -0.275 0.000 1.221 34 c CA -0.398 55.823 56.329 -0.181 0.000 1.572 34 c CB -1.801 40.672 42.510 -0.062 0.000 1.866 34 c HN 0.836 nan 8.230 nan 0.000 0.594 35 G N 0.902 109.498 108.800 -0.341 0.000 3.008 35 G HA2 0.532 4.489 3.960 -0.005 0.000 0.181 35 G HA3 0.532 4.489 3.960 -0.005 0.000 0.181 35 G C 1.080 175.618 174.900 -0.602 0.000 1.309 35 G CA 0.360 45.216 45.100 -0.407 0.000 1.009 35 G HN 0.619 nan 8.290 nan 0.000 0.584 36 A N -0.481 122.181 122.820 -0.264 0.000 1.892 36 A HA -0.069 4.248 4.320 -0.005 0.000 0.218 36 A C 2.114 179.694 177.584 -0.006 0.000 1.188 36 A CA 2.496 54.471 52.037 -0.105 0.000 0.631 36 A CB -0.682 18.321 19.000 0.004 0.000 0.822 36 A HN 0.574 nan 8.150 nan 0.000 0.447 37 E N -0.130 120.130 120.200 0.099 0.000 2.110 37 E HA -0.018 4.330 4.350 -0.005 0.000 0.193 37 E C 2.241 179.020 176.600 0.297 0.000 0.988 37 E CA 1.322 57.871 56.400 0.249 0.000 0.804 37 E CB -0.427 29.491 29.700 0.364 0.000 0.745 37 E HN 0.603 nan 8.360 nan 0.000 0.458 38 A N 0.364 123.229 122.820 0.075 0.000 1.873 38 A HA -0.222 4.095 4.320 -0.005 0.000 0.215 38 A C 1.784 179.368 177.584 -0.000 0.000 1.186 38 A CA 1.775 53.675 52.037 -0.228 0.000 0.616 38 A CB -0.941 17.731 19.000 -0.546 0.000 0.823 38 A HN 0.389 nan 8.150 nan 0.000 0.442 39 H N -0.506 118.566 119.070 0.003 0.000 2.319 39 H HA -0.156 4.398 4.556 -0.005 0.000 0.297 39 H C 2.145 177.520 175.328 0.078 0.000 1.097 39 H CA 1.465 57.532 56.048 0.031 0.000 1.285 39 H CB -0.030 29.752 29.762 0.033 0.000 1.368 39 H HN 0.616 nan 8.280 nan 0.000 0.495 40 E N 0.400 120.732 120.200 0.221 0.000 2.153 40 E HA -0.122 4.225 4.350 -0.005 0.000 0.194 40 E C 2.367 179.078 176.600 0.185 0.000 0.988 40 E CA 1.120 57.624 56.400 0.174 0.000 0.811 40 E CB 0.069 29.861 29.700 0.152 0.000 0.746 40 E HN 0.290 nan 8.360 nan 0.000 0.466 41 S N 0.565 116.396 115.700 0.217 0.000 2.383 41 S HA -0.087 4.380 4.470 -0.005 0.000 0.227 41 S C 1.985 176.714 174.600 0.215 0.000 1.026 41 S CA 0.681 59.021 58.200 0.233 0.000 0.981 41 S CB -0.096 63.289 63.200 0.309 0.000 0.818 41 S HN 0.190 nan 8.310 nan 0.000 0.472 42 I N 1.227 121.916 120.570 0.198 0.000 2.202 42 I HA -0.181 3.987 4.170 -0.005 0.000 0.242 42 I C 2.684 178.972 176.117 0.286 0.000 1.091 42 I CA 1.177 62.623 61.300 0.244 0.000 1.368 42 I CB -0.297 37.816 38.000 0.188 0.000 1.058 42 I HN 0.191 nan 8.210 nan 0.000 0.410 43 R N 0.954 121.601 120.500 0.245 0.000 2.091 43 R HA -0.232 4.105 4.340 -0.005 0.000 0.238 43 R C 2.363 178.852 176.300 0.314 0.000 1.136 43 R CA 1.642 57.908 56.100 0.277 0.000 0.959 43 R CB -0.350 30.041 30.300 0.153 0.000 0.856 43 R HN 0.213 nan 8.270 nan 0.000 0.437 44 L N 0.616 121.972 121.223 0.222 0.000 2.079 44 L HA -0.151 4.186 4.340 -0.005 0.000 0.210 44 L C 2.105 179.130 176.870 0.259 0.000 1.081 44 L CA 1.422 56.390 54.840 0.214 0.000 0.752 44 L CB -0.323 41.849 42.059 0.190 0.000 0.896 44 L HN 0.038 nan 8.230 nan 0.000 0.433 45 V N -0.788 119.284 119.914 0.263 0.000 2.287 45 V HA -0.332 3.785 4.120 -0.005 0.000 0.248 45 V C 2.292 178.517 176.094 0.217 0.000 1.053 45 V CA 2.206 64.624 62.300 0.198 0.000 1.027 45 V CB -0.850 31.072 31.823 0.166 0.000 0.646 45 V HN 0.533 nan 8.190 nan 0.000 0.447 46 F N 0.379 120.424 119.950 0.158 0.000 2.186 46 F HA -0.148 4.375 4.527 -0.006 0.000 0.299 46 F C 2.449 178.308 175.800 0.099 0.000 1.090 46 F CA 1.771 59.838 58.000 0.111 0.000 1.307 46 F CB -0.506 38.584 39.000 0.150 0.000 1.019 46 F HN 0.298 nan 8.300 nan 0.000 0.489 47 H N -1.524 117.566 119.070 0.033 0.000 2.462 47 H HA -0.104 4.450 4.556 -0.004 0.000 0.292 47 H C 1.529 176.832 175.328 -0.042 0.000 1.049 47 H CA 1.214 57.224 56.048 -0.063 0.000 1.334 47 H CB -0.050 29.759 29.762 0.077 0.000 1.404 47 H HN 0.313 nan 8.280 nan 0.000 0.544 48 D N 0.413 120.887 120.400 0.124 0.000 2.091 48 D HA -0.087 4.550 4.640 -0.005 0.000 0.199 48 D C 2.195 178.502 176.300 0.011 0.000 0.980 48 D CA 1.163 55.218 54.000 0.091 0.000 0.831 48 D CB 0.119 40.990 40.800 0.118 0.000 0.987 48 D HN 0.039 nan 8.370 nan 0.000 0.460 49 S N -0.322 115.362 115.700 -0.027 0.000 2.387 49 S HA -0.051 4.416 4.470 -0.005 0.000 0.226 49 S C 1.838 176.376 174.600 -0.104 0.000 1.026 49 S CA 0.218 58.389 58.200 -0.048 0.000 0.972 49 S CB -0.111 63.069 63.200 -0.033 0.000 0.814 49 S HN 0.262 nan 8.310 nan 0.000 0.477 50 I N 1.906 122.319 120.570 -0.262 0.000 3.001 50 I HA 0.098 4.265 4.170 -0.005 0.000 0.268 50 I C 1.029 177.030 176.117 -0.193 0.000 1.267 50 I CA -0.111 61.025 61.300 -0.274 0.000 1.472 50 I CB -0.477 37.119 38.000 -0.674 0.000 1.089 50 I HN 0.142 nan 8.210 nan 0.000 0.468 51 A N 1.697 124.424 122.820 -0.156 0.000 2.990 51 A HA 0.478 4.795 4.320 -0.005 0.000 0.282 51 A C 0.017 177.541 177.584 -0.101 0.000 1.688 51 A CA -0.096 51.883 52.037 -0.096 0.000 1.391 51 A CB -0.846 18.140 19.000 -0.024 0.000 1.112 51 A HN 0.359 nan 8.150 nan 0.000 0.588 52 I N 0.397 120.894 120.570 -0.121 0.000 2.743 52 I HA 0.517 4.684 4.170 -0.005 0.000 0.292 52 I C -0.907 175.127 176.117 -0.139 0.000 1.343 52 I CA -0.071 61.141 61.300 -0.147 0.000 1.038 52 I CB 2.093 40.024 38.000 -0.115 0.000 1.311 52 I HN 0.169 nan 8.210 nan 0.000 0.426 53 S N 7.521 123.122 115.700 -0.165 0.000 2.571 53 S HA 0.497 4.965 4.470 -0.005 0.000 0.238 53 S C -2.378 172.146 174.600 -0.126 0.000 1.153 53 S CA -1.008 57.113 58.200 -0.132 0.000 1.141 53 S CB 1.284 64.410 63.200 -0.124 0.000 1.133 53 S HN 0.506 nan 8.310 nan 0.000 0.464 54 P HA -0.053 nan 4.420 nan 0.000 0.218 54 P C 1.464 178.720 177.300 -0.073 0.000 1.148 54 P CA 1.345 64.392 63.100 -0.088 0.000 0.822 54 P CB 0.163 31.812 31.700 -0.085 0.000 0.784 55 A N -0.892 121.886 122.820 -0.070 0.000 1.902 55 A HA -0.205 4.112 4.320 -0.005 0.000 0.217 55 A C 2.182 179.733 177.584 -0.054 0.000 1.181 55 A CA 1.892 53.896 52.037 -0.056 0.000 0.623 55 A CB -1.400 17.568 19.000 -0.052 0.000 0.818 55 A HN 0.111 nan 8.150 nan 0.000 0.443 56 M N -0.766 118.793 119.600 -0.067 0.000 2.117 56 M HA -0.137 4.341 4.480 -0.005 0.000 0.262 56 M C 2.007 178.276 176.300 -0.051 0.000 1.065 56 M CA 1.345 56.607 55.300 -0.062 0.000 1.114 56 M CB -0.497 32.051 32.600 -0.087 0.000 1.361 56 M HN 0.366 nan 8.290 nan 0.000 0.408 57 E N 0.627 120.788 120.200 -0.064 0.000 2.118 57 E HA -0.163 4.184 4.350 -0.005 0.000 0.195 57 E C 2.072 178.659 176.600 -0.021 0.000 0.992 57 E CA 1.523 57.900 56.400 -0.039 0.000 0.804 57 E CB -0.328 29.343 29.700 -0.049 0.000 0.741 57 E HN 0.522 nan 8.360 nan 0.000 0.458 58 A N 1.026 123.829 122.820 -0.028 0.000 2.070 58 A HA -0.182 4.136 4.320 -0.005 0.000 0.220 58 A C 1.883 179.458 177.584 -0.014 0.000 1.159 58 A CA 1.087 53.112 52.037 -0.021 0.000 0.656 58 A CB -0.281 18.704 19.000 -0.026 0.000 0.800 58 A HN 0.195 nan 8.150 nan 0.000 0.453 59 Q N -1.559 118.232 119.800 -0.015 0.000 2.360 59 Q HA 0.307 4.644 4.340 -0.005 0.000 0.202 59 Q C 0.918 176.918 176.000 0.000 0.000 0.915 59 Q CA 0.299 56.097 55.803 -0.009 0.000 0.943 59 Q CB 0.273 29.003 28.738 -0.013 0.000 1.064 59 Q HN 0.811 nan 8.270 nan 0.000 0.511 60 G N 1.494 110.298 108.800 0.005 0.000 2.137 60 G HA2 -0.265 3.693 3.960 -0.005 0.000 0.237 60 G HA3 -0.265 3.693 3.960 -0.005 0.000 0.237 60 G C -0.230 174.690 174.900 0.033 0.000 1.002 60 G CA -0.035 45.076 45.100 0.018 0.000 0.702 60 G HN 0.167 nan 8.290 nan 0.000 0.515 61 K N -0.713 119.705 120.400 0.031 0.000 2.203 61 K HA 0.567 4.884 4.320 -0.005 0.000 0.251 61 K C -0.389 176.265 176.600 0.089 0.000 0.944 61 K CA -1.117 55.203 56.287 0.054 0.000 0.829 61 K CB 1.679 34.194 32.500 0.025 0.000 1.125 61 K HN 0.090 nan 8.250 nan 0.000 0.430 62 F N 1.030 120.969 119.950 -0.018 0.000 2.543 62 F HA 0.184 4.707 4.527 -0.006 0.000 0.375 62 F C 0.951 176.740 175.800 -0.017 0.000 1.075 62 F CA 0.164 58.153 58.000 -0.017 0.000 1.225 62 F CB 0.747 39.734 39.000 -0.021 0.000 1.099 62 F HN 0.677 nan 8.300 nan 0.000 0.561 63 G N 3.329 111.745 108.800 -0.640 0.000 3.233 63 G HA2 0.445 4.403 3.960 -0.005 0.000 0.234 63 G HA3 0.445 4.403 3.960 -0.005 0.000 0.234 63 G C 0.377 174.872 174.900 -0.675 0.000 1.137 63 G CA 0.110 44.919 45.100 -0.485 0.000 0.763 63 G HN 1.401 nan 8.290 nan 0.000 0.549 64 G N -1.670 106.268 108.800 -1.438 0.000 2.697 64 G HA2 0.329 4.286 3.960 -0.005 0.000 0.686 64 G HA3 0.329 4.286 3.960 -0.005 0.000 0.686 64 G C 0.553 175.179 174.900 -0.457 0.000 1.179 64 G CA -0.252 44.396 45.100 -0.753 0.000 0.765 64 G HN 0.927 nan 8.290 nan 0.000 0.649 65 G N 0.041 108.802 108.800 -0.066 0.000 3.284 65 G HA2 0.640 4.598 3.960 -0.005 0.000 0.236 65 G HA3 0.640 4.598 3.960 -0.005 0.000 0.236 65 G C 1.606 176.519 174.900 0.022 0.000 1.158 65 G CA 1.587 46.716 45.100 0.048 0.000 0.774 65 G HN 2.602 nan 8.290 nan 0.000 0.545 66 G N 0.411 109.202 108.800 -0.014 0.000 2.556 66 G HA2 0.089 4.046 3.960 -0.005 0.000 0.283 66 G HA3 0.089 4.046 3.960 -0.005 0.000 0.283 66 G C 0.748 175.660 174.900 0.019 0.000 1.177 66 G CA 0.224 45.314 45.100 -0.017 0.000 0.978 66 G HN 1.419 nan 8.290 nan 0.000 0.554 67 A N 1.321 124.151 122.820 0.016 0.000 2.915 67 A HA 0.537 4.854 4.320 -0.005 0.000 0.292 67 A C 0.847 178.473 177.584 0.070 0.000 1.632 67 A CA 1.197 53.256 52.037 0.037 0.000 1.337 67 A CB -0.423 18.579 19.000 0.004 0.000 1.111 67 A HN 1.205 nan 8.150 nan 0.000 0.569 68 D N 0.363 120.824 120.400 0.102 0.000 2.520 68 D HA 0.223 4.860 4.640 -0.005 0.000 0.223 68 D C 0.956 177.344 176.300 0.146 0.000 1.186 68 D CA 0.536 54.612 54.000 0.126 0.000 0.821 68 D CB -0.453 40.435 40.800 0.146 0.000 1.072 68 D HN 0.967 nan 8.370 nan 0.000 0.518 69 G N 0.980 109.870 108.800 0.149 0.000 2.148 69 G HA2 -0.382 3.575 3.960 -0.005 0.000 0.254 69 G HA3 -0.382 3.575 3.960 -0.005 0.000 0.254 69 G C 1.254 176.242 174.900 0.147 0.000 0.981 69 G CA 1.090 46.280 45.100 0.151 0.000 0.670 69 G HN 0.747 nan 8.290 nan 0.000 0.528 70 S N -0.310 115.511 115.700 0.202 0.000 2.399 70 S HA 0.004 4.472 4.470 -0.005 0.000 0.231 70 S C 2.240 177.000 174.600 0.267 0.000 1.022 70 S CA 1.413 59.805 58.200 0.320 0.000 0.983 70 S CB -0.178 63.247 63.200 0.376 0.000 0.803 70 S HN 0.989 nan 8.310 nan 0.000 0.480 71 I N 0.219 120.898 120.570 0.182 0.000 2.614 71 I HA -0.050 4.117 4.170 -0.005 0.000 0.258 71 I C 2.360 178.535 176.117 0.097 0.000 1.189 71 I CA 1.192 62.573 61.300 0.134 0.000 1.462 71 I CB -0.097 37.983 38.000 0.133 0.000 1.092 71 I HN 0.443 nan 8.210 nan 0.000 0.442 72 M N 0.035 119.686 119.600 0.085 0.000 2.299 72 M HA -0.035 4.442 4.480 -0.005 0.000 0.264 72 M C 2.099 178.370 176.300 -0.049 0.000 1.095 72 M CA 1.565 56.889 55.300 0.040 0.000 1.165 72 M CB -0.002 32.637 32.600 0.065 0.000 1.349 72 M HN 0.111 nan 8.290 nan 0.000 0.446 73 I N 0.119 120.611 120.570 -0.130 0.000 2.163 73 I HA -0.254 3.913 4.170 -0.005 0.000 0.243 73 I C 0.502 176.273 176.117 -0.576 0.000 1.085 73 I CA 1.356 62.408 61.300 -0.414 0.000 1.347 73 I CB -0.168 37.454 38.000 -0.630 0.000 1.044 73 I HN 0.200 nan 8.210 nan 0.000 0.408 74 F N 1.515 121.475 119.950 0.017 0.000 2.975 74 F HA 0.083 4.607 4.527 -0.006 0.000 0.311 74 F C 1.538 177.317 175.800 -0.035 0.000 1.239 74 F CA -0.870 57.128 58.000 -0.004 0.000 1.282 74 F CB -0.607 38.398 39.000 0.008 0.000 1.071 74 F HN 0.148 nan 8.300 nan 0.000 0.516 75 D N 0.142 120.572 120.400 0.049 0.000 2.178 75 D HA -0.231 4.407 4.640 -0.005 0.000 0.201 75 D C 1.390 177.687 176.300 -0.004 0.000 0.980 75 D CA 1.571 55.582 54.000 0.018 0.000 0.842 75 D CB -0.324 40.481 40.800 0.008 0.000 0.948 75 D HN 0.397 nan 8.370 nan 0.000 0.472 76 D N 0.880 121.290 120.400 0.017 0.000 2.218 76 D HA -0.169 4.468 4.640 -0.005 0.000 0.204 76 D C 2.073 178.362 176.300 -0.019 0.000 0.976 76 D CA 0.439 54.444 54.000 0.008 0.000 0.853 76 D CB -0.158 40.659 40.800 0.030 0.000 0.939 76 D HN 0.275 nan 8.370 nan 0.000 0.481 77 I N 1.050 121.602 120.570 -0.031 0.000 2.364 77 I HA -0.053 4.114 4.170 -0.005 0.000 0.241 77 I C 2.402 178.206 176.117 -0.522 0.000 1.082 77 I CA 0.596 61.814 61.300 -0.137 0.000 1.401 77 I CB -1.088 36.888 38.000 -0.041 0.000 1.126 77 I HN 0.014 nan 8.210 nan 0.000 0.429 78 E N 0.753 120.652 120.200 -0.502 0.000 2.106 78 E HA -0.178 4.169 4.350 -0.005 0.000 0.192 78 E C 1.907 178.177 176.600 -0.550 0.000 0.984 78 E CA 1.889 57.783 56.400 -0.843 0.000 0.806 78 E CB -0.117 29.431 29.700 -0.252 0.000 0.750 78 E HN 0.552 nan 8.360 nan 0.000 0.458 79 T N -1.691 112.723 114.554 -0.233 0.000 3.118 79 T HA 0.168 4.516 4.350 -0.005 0.000 0.260 79 T C 1.724 176.391 174.700 -0.056 0.000 1.139 79 T CA 0.608 62.654 62.100 -0.090 0.000 1.085 79 T CB 0.227 69.080 68.868 -0.025 0.000 0.934 79 T HN 0.096 nan 8.240 nan 0.000 0.518 80 A N 0.538 123.293 122.820 -0.109 0.000 2.169 80 A HA 0.409 4.727 4.320 -0.005 0.000 0.212 80 A C 0.361 178.064 177.584 0.198 0.000 1.153 80 A CA -0.304 51.753 52.037 0.033 0.000 0.756 80 A CB -0.525 18.498 19.000 0.039 0.000 0.813 80 A HN 0.460 nan 8.150 nan 0.000 0.471 81 F N -0.392 119.628 119.950 0.116 0.000 2.506 81 F HA 0.128 4.652 4.527 -0.006 0.000 0.351 81 F C 1.770 177.667 175.800 0.161 0.000 1.136 81 F CA -0.688 57.397 58.000 0.140 0.000 1.298 81 F CB -0.102 38.975 39.000 0.129 0.000 1.145 81 F HN 0.334 nan 8.300 nan 0.000 0.593 82 H N 3.420 122.675 119.070 0.309 0.000 2.352 82 H HA -0.083 4.471 4.556 -0.005 0.000 0.299 82 H C -0.965 174.501 175.328 0.230 0.000 1.097 82 H CA 1.949 58.138 56.048 0.235 0.000 1.311 82 H CB -0.641 29.254 29.762 0.221 0.000 1.377 82 H HN 0.289 nan 8.280 nan 0.000 0.504 83 P HA -0.063 nan 4.420 nan 0.000 0.222 83 P C 0.657 178.098 177.300 0.234 0.000 1.147 83 P CA 1.115 64.303 63.100 0.147 0.000 0.790 83 P CB -0.016 31.787 31.700 0.173 0.000 0.780 84 N N -0.607 118.233 118.700 0.234 0.000 2.268 84 N HA 0.057 4.794 4.740 -0.005 0.000 0.204 84 N C 0.425 175.962 175.510 0.045 0.000 1.124 84 N CA -0.422 52.741 53.050 0.189 0.000 0.838 84 N CB -0.454 38.156 38.487 0.205 0.000 0.994 84 N HN 0.147 nan 8.380 nan 0.000 0.489 85 I N 0.899 121.467 120.570 -0.002 0.000 2.826 85 I HA 0.047 4.215 4.170 -0.005 0.000 0.295 85 I C 1.395 177.501 176.117 -0.019 0.000 1.213 85 I CA 0.833 62.117 61.300 -0.026 0.000 1.436 85 I CB -0.146 37.791 38.000 -0.105 0.000 1.348 85 I HN 0.469 nan 8.210 nan 0.000 0.570 86 G N 5.353 114.153 108.800 0.000 0.000 2.179 86 G HA2 -0.296 3.662 3.960 -0.005 0.000 0.260 86 G HA3 -0.296 3.662 3.960 -0.005 0.000 0.260 86 G C 0.839 175.741 174.900 0.004 0.000 0.977 86 G CA 0.511 45.613 45.100 0.005 0.000 0.641 86 G HN 0.629 nan 8.290 nan 0.000 0.533 87 L N 0.112 121.330 121.223 -0.008 0.000 2.492 87 L HA 0.150 4.487 4.340 -0.005 0.000 0.223 87 L C 2.265 179.151 176.870 0.027 0.000 1.132 87 L CA 0.964 55.803 54.840 -0.001 0.000 0.850 87 L CB -0.077 41.964 42.059 -0.031 0.000 0.966 87 L HN 0.151 nan 8.230 nan 0.000 0.454 88 D N 0.269 120.683 120.400 0.023 0.000 2.219 88 D HA -0.218 4.419 4.640 -0.005 0.000 0.205 88 D C 2.102 178.424 176.300 0.036 0.000 0.970 88 D CA 0.678 54.694 54.000 0.027 0.000 0.851 88 D CB 0.246 41.057 40.800 0.018 0.000 0.943 88 D HN 0.223 nan 8.370 nan 0.000 0.488 89 E N 0.397 120.620 120.200 0.039 0.000 2.031 89 E HA -0.195 4.152 4.350 -0.005 0.000 0.193 89 E C 2.139 178.780 176.600 0.068 0.000 0.994 89 E CA 0.766 57.195 56.400 0.049 0.000 0.800 89 E CB -0.353 29.375 29.700 0.048 0.000 0.752 89 E HN 0.346 nan 8.360 nan 0.000 0.447 90 I N 0.706 121.325 120.570 0.081 0.000 2.394 90 I HA -0.182 3.985 4.170 -0.005 0.000 0.251 90 I C 2.313 178.504 176.117 0.122 0.000 1.136 90 I CA 0.674 62.043 61.300 0.114 0.000 1.425 90 I CB -0.180 37.899 38.000 0.132 0.000 1.079 90 I HN -0.057 nan 8.210 nan 0.000 0.425 91 V N 0.777 120.750 119.914 0.098 0.000 2.287 91 V HA -0.328 3.789 4.120 -0.005 0.000 0.248 91 V C 2.536 178.671 176.094 0.068 0.000 1.053 91 V CA 2.122 64.477 62.300 0.093 0.000 1.027 91 V CB -0.777 31.084 31.823 0.064 0.000 0.646 91 V HN 0.402 nan 8.190 nan 0.000 0.447 92 K N -0.420 120.009 120.400 0.049 0.000 2.097 92 K HA -0.097 4.220 4.320 -0.005 0.000 0.206 92 K C 2.048 178.666 176.600 0.031 0.000 1.049 92 K CA 1.250 57.551 56.287 0.024 0.000 0.933 92 K CB -0.238 32.272 32.500 0.017 0.000 0.717 92 K HN 0.373 nan 8.250 nan 0.000 0.442 93 L N 0.735 122.004 121.223 0.075 0.000 2.156 93 L HA -0.179 4.159 4.340 -0.005 0.000 0.208 93 L C 2.362 179.357 176.870 0.208 0.000 1.095 93 L CA 1.178 56.087 54.840 0.115 0.000 0.770 93 L CB -0.237 41.906 42.059 0.140 0.000 0.914 93 L HN 0.265 nan 8.230 nan 0.000 0.439 94 Q N -0.315 119.611 119.800 0.210 0.000 2.212 94 Q HA -0.128 4.209 4.340 -0.005 0.000 0.199 94 Q C 2.106 178.127 176.000 0.035 0.000 0.950 94 Q CA 0.677 56.648 55.803 0.280 0.000 0.863 94 Q CB 0.122 29.064 28.738 0.340 0.000 0.944 94 Q HN 0.402 nan 8.270 nan 0.000 0.465 95 K N 0.479 120.863 120.400 -0.027 0.000 2.059 95 K HA -0.187 4.130 4.320 -0.005 0.000 0.212 95 K C -0.802 175.680 176.600 -0.197 0.000 1.050 95 K CA 1.657 57.876 56.287 -0.114 0.000 0.927 95 K CB -0.957 31.495 32.500 -0.080 0.000 0.714 95 K HN 0.144 nan 8.250 nan 0.000 0.447 96 P HA -0.145 nan 4.420 nan 0.000 0.218 96 P C 0.981 178.016 177.300 -0.441 0.000 1.148 96 P CA 1.288 64.162 63.100 -0.377 0.000 0.822 96 P CB -0.058 31.326 31.700 -0.526 0.000 0.784 97 F N -1.180 118.621 119.950 -0.249 0.000 2.259 97 F HA -0.110 4.414 4.527 -0.005 0.000 0.298 97 F C 2.361 177.991 175.800 -0.283 0.000 1.088 97 F CA 0.862 58.738 58.000 -0.208 0.000 1.358 97 F CB -1.517 37.322 39.000 -0.269 0.000 1.040 97 F HN -0.266 nan 8.300 nan 0.000 0.505 98 V N -0.310 119.401 119.914 -0.337 0.000 2.307 98 V HA -0.280 3.837 4.120 -0.005 0.000 0.245 98 V C 2.500 178.519 176.094 -0.126 0.000 1.045 98 V CA 1.924 64.074 62.300 -0.250 0.000 1.024 98 V CB -0.610 31.070 31.823 -0.238 0.000 0.651 98 V HN 0.345 nan 8.190 nan 0.000 0.449 99 Q N 0.159 119.867 119.800 -0.154 0.000 2.050 99 Q HA -0.270 4.068 4.340 -0.005 0.000 0.202 99 Q C 2.431 178.337 176.000 -0.157 0.000 0.980 99 Q CA 2.091 57.812 55.803 -0.137 0.000 0.840 99 Q CB -0.143 28.507 28.738 -0.146 0.000 0.898 99 Q HN 0.631 nan 8.270 nan 0.000 0.424 100 K N -0.761 119.509 120.400 -0.217 0.000 2.097 100 K HA -0.168 4.150 4.320 -0.005 0.000 0.206 100 K C 1.407 177.771 176.600 -0.393 0.000 1.049 100 K CA 1.325 57.414 56.287 -0.329 0.000 0.933 100 K CB -0.004 32.228 32.500 -0.446 0.000 0.717 100 K HN 0.339 nan 8.250 nan 0.000 0.442 101 H N -1.424 117.584 119.070 -0.104 0.000 2.586 101 H HA 0.143 4.697 4.556 -0.004 0.000 0.273 101 H C 0.765 175.993 175.328 -0.167 0.000 0.997 101 H CA 0.719 56.685 56.048 -0.137 0.000 1.177 101 H CB 1.022 30.688 29.762 -0.162 0.000 1.471 101 H HN 0.504 nan 8.280 nan 0.000 0.538 102 G N 1.952 110.724 108.800 -0.046 0.000 2.221 102 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.265 102 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.265 102 G C 0.541 175.415 174.900 -0.043 0.000 1.041 102 G CA 0.623 45.693 45.100 -0.051 0.000 0.807 102 G HN 0.407 nan 8.290 nan 0.000 0.502 103 V N -2.520 117.374 119.914 -0.033 0.000 2.966 103 V HA 0.943 5.060 4.120 -0.005 0.000 0.317 103 V C 0.879 177.057 176.094 0.140 0.000 1.070 103 V CA -0.128 62.193 62.300 0.034 0.000 1.008 103 V CB 1.471 33.244 31.823 -0.083 0.000 1.070 103 V HN 1.161 nan 8.190 nan 0.000 0.457 104 T N -0.474 114.216 114.554 0.227 0.000 2.913 104 T HA 0.376 4.723 4.350 -0.005 0.000 0.297 104 T C -1.678 173.176 174.700 0.257 0.000 1.029 104 T CA -1.032 61.186 62.100 0.196 0.000 1.104 104 T CB 0.953 69.931 68.868 0.183 0.000 0.964 104 T HN 0.628 nan 8.240 nan 0.000 0.532 105 P HA 0.011 nan 4.420 nan 0.000 0.215 105 P C 1.817 179.284 177.300 0.278 0.000 1.153 105 P CA 1.253 64.479 63.100 0.210 0.000 0.853 105 P CB -0.346 31.418 31.700 0.107 0.000 0.788 106 G N -0.463 108.472 108.800 0.225 0.000 2.408 106 G HA2 -0.212 3.745 3.960 -0.005 0.000 0.217 106 G HA3 -0.212 3.745 3.960 -0.005 0.000 0.217 106 G C 1.196 176.252 174.900 0.260 0.000 1.150 106 G CA 0.718 45.947 45.100 0.214 0.000 0.776 106 G HN 0.171 nan 8.290 nan 0.000 0.542 107 D N -0.175 120.416 120.400 0.317 0.000 2.149 107 D HA -0.056 4.581 4.640 -0.005 0.000 0.201 107 D C 1.895 178.485 176.300 0.484 0.000 0.972 107 D CA 0.251 54.475 54.000 0.373 0.000 0.835 107 D CB -0.325 40.733 40.800 0.430 0.000 0.966 107 D HN 0.289 nan 8.370 nan 0.000 0.476 108 F N 1.306 121.527 119.950 0.451 0.000 2.134 108 F HA -0.118 4.406 4.527 -0.005 0.000 0.299 108 F C 2.127 178.129 175.800 0.338 0.000 1.097 108 F CA 1.097 59.370 58.000 0.454 0.000 1.264 108 F CB -0.158 39.050 39.000 0.345 0.000 1.001 108 F HN -0.135 nan 8.300 nan 0.000 0.479 109 I N 0.163 120.964 120.570 0.385 0.000 2.163 109 I HA -0.352 3.815 4.170 -0.005 0.000 0.243 109 I C 2.672 178.878 176.117 0.149 0.000 1.085 109 I CA 1.334 62.782 61.300 0.248 0.000 1.347 109 I CB -0.917 37.236 38.000 0.255 0.000 1.044 109 I HN 0.245 nan 8.210 nan 0.000 0.408 110 A N 0.370 123.301 122.820 0.184 0.000 1.930 110 A HA -0.241 4.076 4.320 -0.005 0.000 0.217 110 A C 2.203 179.883 177.584 0.160 0.000 1.175 110 A CA 1.308 53.463 52.037 0.196 0.000 0.627 110 A CB -0.872 18.275 19.000 0.245 0.000 0.815 110 A HN 0.431 nan 8.150 nan 0.000 0.443 111 F N 1.066 120.877 119.950 -0.233 0.000 2.075 111 F HA -0.075 4.449 4.527 -0.006 0.000 0.297 111 F C 2.549 178.060 175.800 -0.482 0.000 1.113 111 F CA 1.240 58.768 58.000 -0.787 0.000 1.218 111 F CB -0.636 37.743 39.000 -1.035 0.000 0.984 111 F HN 0.235 nan 8.300 nan 0.000 0.472 112 A N 0.079 122.639 122.820 -0.433 0.000 1.972 112 A HA -0.041 4.276 4.320 -0.005 0.000 0.219 112 A C 2.467 179.995 177.584 -0.093 0.000 1.169 112 A CA 1.637 53.475 52.037 -0.330 0.000 0.635 112 A CB -1.783 17.042 19.000 -0.290 0.000 0.810 112 A HN 0.530 nan 8.150 nan 0.000 0.446 113 G N -0.599 108.204 108.800 0.004 0.000 2.402 113 G HA2 0.049 4.006 3.960 -0.005 0.000 0.216 113 G HA3 0.049 4.006 3.960 -0.005 0.000 0.216 113 G C 1.738 176.605 174.900 -0.055 0.000 1.162 113 G CA 1.305 46.480 45.100 0.126 0.000 0.777 113 G HN 0.753 nan 8.290 nan 0.000 0.539 114 A N 0.173 122.935 122.820 -0.097 0.000 1.873 114 A HA 0.098 4.415 4.320 -0.005 0.000 0.215 114 A C 2.596 179.933 177.584 -0.410 0.000 1.186 114 A CA 1.778 53.626 52.037 -0.315 0.000 0.616 114 A CB -0.659 18.226 19.000 -0.192 0.000 0.823 114 A HN 0.242 nan 8.150 nan 0.000 0.442 115 V N -0.012 119.594 119.914 -0.513 0.000 2.343 115 V HA -0.254 3.863 4.120 -0.005 0.000 0.247 115 V C 3.060 178.885 176.094 -0.448 0.000 1.051 115 V CA 1.885 63.897 62.300 -0.481 0.000 1.036 115 V CB -1.289 30.194 31.823 -0.566 0.000 0.654 115 V HN 0.620 nan 8.190 nan 0.000 0.451 116 A N -0.193 122.318 122.820 -0.515 0.000 1.883 116 A HA -0.214 4.103 4.320 -0.005 0.000 0.217 116 A C 2.222 179.532 177.584 -0.457 0.000 1.186 116 A CA 2.060 53.644 52.037 -0.754 0.000 0.624 116 A CB -0.619 18.054 19.000 -0.545 0.000 0.822 116 A HN 0.498 nan 8.150 nan 0.000 0.444 117 L N 0.462 121.470 121.223 -0.359 0.000 2.141 117 L HA -0.175 4.162 4.340 -0.005 0.000 0.209 117 L C 2.976 179.662 176.870 -0.307 0.000 1.094 117 L CA 1.458 56.100 54.840 -0.330 0.000 0.763 117 L CB -0.378 41.423 42.059 -0.431 0.000 0.908 117 L HN 0.634 nan 8.230 nan 0.000 0.437 118 S N -0.732 114.784 115.700 -0.307 0.000 2.419 118 S HA -0.217 4.251 4.470 -0.005 0.000 0.235 118 S C 1.502 175.989 174.600 -0.188 0.000 1.019 118 S CA 1.610 59.670 58.200 -0.233 0.000 0.982 118 S CB -0.794 62.279 63.200 -0.212 0.000 0.789 118 S HN 0.551 nan 8.310 nan 0.000 0.490 119 N N 0.086 118.650 118.700 -0.226 0.000 2.494 119 N HA 0.094 4.831 4.740 -0.005 0.000 0.182 119 N C -0.457 174.981 175.510 -0.120 0.000 1.076 119 N CA 0.423 53.367 53.050 -0.176 0.000 0.908 119 N CB -0.097 38.234 38.487 -0.260 0.000 0.967 119 N HN 0.379 nan 8.380 nan 0.000 0.449 120 c N 2.499 121.032 118.600 -0.112 0.000 2.265 120 c HA 0.342 4.909 4.570 -0.005 0.000 0.332 120 c C -2.150 171.940 174.090 0.000 0.000 1.248 120 c CA -1.920 54.389 56.329 -0.034 0.000 1.727 120 c CB 0.556 43.067 42.510 0.001 0.000 2.348 120 c HN 0.178 nan 8.230 nan 0.000 0.519 121 P HA 0.220 nan 4.420 nan 0.000 0.264 121 P C 0.980 178.344 177.300 0.107 0.000 1.183 121 P CA 1.758 64.887 63.100 0.049 0.000 0.763 121 P CB 0.318 32.049 31.700 0.052 0.000 0.807 122 G N 1.436 110.302 108.800 0.110 0.000 2.234 122 G HA2 -0.170 3.788 3.960 -0.005 0.000 0.235 122 G HA3 -0.170 3.788 3.960 -0.005 0.000 0.235 122 G C 0.475 175.499 174.900 0.206 0.000 0.997 122 G CA 0.013 45.232 45.100 0.198 0.000 0.623 122 G HN 0.842 nan 8.290 nan 0.000 0.514 123 A N 1.353 124.194 122.820 0.035 0.000 2.448 123 A HA 0.649 4.966 4.320 -0.005 0.000 0.239 123 A C -1.127 176.340 177.584 -0.195 0.000 1.080 123 A CA -0.037 51.836 52.037 -0.273 0.000 0.779 123 A CB 0.015 18.798 19.000 -0.361 0.000 1.026 123 A HN 0.268 nan 8.150 nan 0.000 0.499 124 P HA 0.202 nan 4.420 nan 0.000 0.273 124 P C -0.657 176.553 177.300 -0.149 0.000 1.250 124 P CA -0.303 62.713 63.100 -0.141 0.000 0.793 124 P CB 0.321 31.955 31.700 -0.111 0.000 1.011 125 Q N 1.308 121.053 119.800 -0.091 0.000 2.324 125 Q HA 0.202 4.540 4.340 -0.005 0.000 0.257 125 Q C -0.729 175.217 176.000 -0.090 0.000 1.080 125 Q CA 0.339 56.093 55.803 -0.081 0.000 0.907 125 Q CB -0.310 28.403 28.738 -0.042 0.000 1.274 125 Q HN 0.224 nan 8.270 nan 0.000 0.434 126 M N 2.991 122.510 119.600 -0.135 0.000 2.250 126 M HA 0.323 4.800 4.480 -0.005 0.000 0.344 126 M C 0.049 176.336 176.300 -0.022 0.000 1.150 126 M CA -0.108 55.104 55.300 -0.147 0.000 1.147 126 M CB 0.668 33.086 32.600 -0.302 0.000 1.498 126 M HN 0.555 nan 8.290 nan 0.000 0.461 127 N N 1.176 119.926 118.700 0.083 0.000 2.458 127 N HA 0.569 5.306 4.740 -0.005 0.000 0.271 127 N C -1.480 174.214 175.510 0.307 0.000 1.210 127 N CA -0.198 52.960 53.050 0.181 0.000 0.978 127 N CB 1.841 40.502 38.487 0.291 0.000 1.206 127 N HN 0.498 nan 8.380 nan 0.000 0.536 128 F N 1.337 121.320 119.950 0.055 0.000 2.722 128 F HA 0.457 4.985 4.527 0.001 0.000 0.336 128 F C -2.130 173.616 175.800 -0.090 0.000 1.216 128 F CA -0.975 57.037 58.000 0.020 0.000 1.065 128 F CB 0.414 39.374 39.000 -0.065 0.000 1.325 128 F HN 0.245 nan 8.300 nan 0.000 0.524 129 F N 3.101 122.653 119.950 -0.664 0.000 2.532 129 F HA 0.690 5.216 4.527 -0.001 0.000 0.321 129 F C 0.417 175.702 175.800 -0.859 0.000 1.089 129 F CA -0.541 57.064 58.000 -0.658 0.000 0.926 129 F CB 2.406 41.221 39.000 -0.308 0.000 1.168 129 F HN 0.549 nan 8.300 nan 0.000 0.459 130 T N -1.768 112.452 114.554 -0.557 0.000 2.948 130 T HA 0.722 5.070 4.350 -0.005 0.000 0.285 130 T C 0.450 175.089 174.700 -0.102 0.000 1.019 130 T CA -0.231 61.637 62.100 -0.387 0.000 1.013 130 T CB 1.670 70.340 68.868 -0.329 0.000 1.117 130 T HN 1.203 nan 8.240 nan 0.000 0.533 131 G N 0.672 109.467 108.800 -0.009 0.000 2.200 131 G HA2 -0.101 3.857 3.960 -0.005 0.000 0.145 131 G HA3 -0.101 3.857 3.960 -0.005 0.000 0.145 131 G C -0.113 174.815 174.900 0.046 0.000 1.021 131 G CA -0.819 44.298 45.100 0.028 0.000 0.720 131 G HN 0.848 nan 8.290 nan 0.000 0.494 132 R N 1.071 121.612 120.500 0.067 0.000 2.210 132 R HA 0.626 4.963 4.340 -0.005 0.000 0.338 132 R C 0.899 177.256 176.300 0.095 0.000 1.062 132 R CA 0.387 56.533 56.100 0.077 0.000 0.902 132 R CB 1.136 31.491 30.300 0.093 0.000 1.050 132 R HN 0.439 nan 8.270 nan 0.000 0.461 133 A N 5.382 128.250 122.820 0.080 0.000 2.406 133 A HA 0.262 4.579 4.320 -0.005 0.000 0.243 133 A C -1.948 175.692 177.584 0.094 0.000 1.082 133 A CA -1.190 50.896 52.037 0.081 0.000 0.786 133 A CB -0.169 18.872 19.000 0.069 0.000 1.029 133 A HN 0.432 nan 8.150 nan 0.000 0.495 134 P HA 0.281 nan 4.420 nan 0.000 0.268 134 P C -0.176 177.194 177.300 0.116 0.000 1.204 134 P CA 0.380 63.532 63.100 0.087 0.000 0.768 134 P CB 0.553 32.284 31.700 0.052 0.000 0.842 135 A N 2.736 125.651 122.820 0.159 0.000 2.483 135 A HA 0.238 4.555 4.320 -0.005 0.000 0.238 135 A C 1.421 179.181 177.584 0.293 0.000 1.070 135 A CA 0.678 52.865 52.037 0.250 0.000 0.770 135 A CB -0.396 18.825 19.000 0.368 0.000 1.008 135 A HN 0.666 nan 8.150 nan 0.000 0.497 136 T N -0.740 113.947 114.554 0.221 0.000 3.037 136 T HA 0.250 4.597 4.350 -0.005 0.000 0.252 136 T C 0.593 175.322 174.700 0.047 0.000 1.073 136 T CA 0.576 62.763 62.100 0.145 0.000 1.091 136 T CB 0.031 68.904 68.868 0.008 0.000 0.935 136 T HN 0.681 nan 8.240 nan 0.000 0.488 137 Q N 1.141 120.855 119.800 -0.143 0.000 2.416 137 Q HA 0.434 4.771 4.340 -0.005 0.000 0.281 137 Q C -3.013 172.702 176.000 -0.475 0.000 1.067 137 Q CA -2.607 52.838 55.803 -0.596 0.000 0.809 137 Q CB 2.974 31.193 28.738 -0.865 0.000 1.418 137 Q HN 0.114 nan 8.270 nan 0.000 0.411 138 P HA 0.063 nan 4.420 nan 0.000 0.272 138 P C -1.082 176.329 177.300 0.186 0.000 1.230 138 P CA -0.017 62.938 63.100 -0.241 0.000 0.788 138 P CB 0.489 32.021 31.700 -0.279 0.000 0.949 139 A N 3.324 126.301 122.820 0.261 0.000 2.386 139 A HA 0.486 4.804 4.320 -0.005 0.000 0.248 139 A C -2.089 175.675 177.584 0.301 0.000 1.082 139 A CA -1.256 50.929 52.037 0.247 0.000 0.789 139 A CB -1.344 17.775 19.000 0.199 0.000 1.025 139 A HN 0.409 nan 8.150 nan 0.000 0.490 140 P HA 0.164 nan 4.420 nan 0.000 0.272 140 P C -0.491 176.731 177.300 -0.131 0.000 1.230 140 P CA -0.265 62.863 63.100 0.046 0.000 0.788 140 P CB 0.487 32.168 31.700 -0.032 0.000 0.949 141 D N -0.298 119.775 120.400 -0.546 0.000 2.383 141 D HA 0.371 5.008 4.640 -0.005 0.000 0.248 141 D C 1.246 177.346 176.300 -0.333 0.000 1.170 141 D CA 0.782 54.256 54.000 -0.877 0.000 0.977 141 D CB 0.220 40.239 40.800 -1.301 0.000 1.120 141 D HN 0.609 nan 8.370 nan 0.000 0.481 142 G N 0.337 109.013 108.800 -0.206 0.000 2.141 142 G HA2 -0.202 3.755 3.960 -0.005 0.000 0.242 142 G HA3 -0.202 3.755 3.960 -0.005 0.000 0.242 142 G C 0.898 175.776 174.900 -0.038 0.000 0.982 142 G CA 0.504 45.562 45.100 -0.070 0.000 0.662 142 G HN 0.431 nan 8.290 nan 0.000 0.527 143 L N -0.426 120.769 121.223 -0.046 0.000 2.609 143 L HA 0.305 4.643 4.340 -0.005 0.000 0.230 143 L C 0.731 177.565 176.870 -0.059 0.000 1.087 143 L CA 0.153 54.964 54.840 -0.050 0.000 0.874 143 L CB 0.696 42.714 42.059 -0.068 0.000 1.114 143 L HN 0.114 nan 8.230 nan 0.000 0.488 144 V N 1.403 121.294 119.914 -0.038 0.000 2.394 144 V HA 0.318 4.435 4.120 -0.005 0.000 0.282 144 V C -2.089 174.017 176.094 0.020 0.000 1.031 144 V CA -1.642 60.589 62.300 -0.116 0.000 0.881 144 V CB 1.276 32.997 31.823 -0.169 0.000 0.982 144 V HN -0.031 nan 8.190 nan 0.000 0.451 145 P HA 0.202 nan 4.420 nan 0.000 0.269 145 P C -0.406 176.833 177.300 -0.102 0.000 1.215 145 P CA -0.075 63.109 63.100 0.140 0.000 0.780 145 P CB 0.665 32.492 31.700 0.213 0.000 0.898 146 E N 2.693 122.533 120.200 -0.599 0.000 2.235 146 E HA 0.216 4.564 4.350 -0.005 0.000 0.265 146 E C -1.701 174.531 176.600 -0.615 0.000 0.940 146 E CA -1.884 54.005 56.400 -0.851 0.000 0.819 146 E CB 1.260 29.803 29.700 -1.928 0.000 1.206 146 E HN 0.285 nan 8.360 nan 0.000 0.409 147 P HA -0.061 nan 4.420 nan 0.000 0.229 147 P C 0.852 178.154 177.300 0.003 0.000 1.160 147 P CA 0.974 64.049 63.100 -0.042 0.000 0.777 147 P CB -0.064 31.715 31.700 0.131 0.000 0.814 148 F N -2.399 117.582 119.950 0.052 0.000 2.693 148 F HA 0.353 4.877 4.527 -0.003 0.000 0.303 148 F C 0.911 176.812 175.800 0.168 0.000 1.097 148 F CA -1.388 56.670 58.000 0.097 0.000 1.330 148 F CB -1.730 37.323 39.000 0.088 0.000 1.067 148 F HN -0.138 nan 8.300 nan 0.000 0.565 149 H N 1.418 120.426 119.070 -0.103 0.000 2.690 149 H HA 0.234 4.787 4.556 -0.005 0.000 0.365 149 H C 0.922 176.290 175.328 0.067 0.000 1.142 149 H CA -0.120 55.933 56.048 0.007 0.000 1.417 149 H CB 0.953 30.680 29.762 -0.058 0.000 1.446 149 H HN 0.250 nan 8.280 nan 0.000 0.599 150 T N -0.999 113.672 114.554 0.196 0.000 2.813 150 T HA 0.006 4.353 4.350 -0.005 0.000 0.297 150 T C 1.547 176.307 174.700 0.100 0.000 1.036 150 T CA -0.826 61.348 62.100 0.123 0.000 1.044 150 T CB 0.812 69.727 68.868 0.079 0.000 0.993 150 T HN 0.316 nan 8.240 nan 0.000 0.535 151 V N 1.237 121.196 119.914 0.074 0.000 2.407 151 V HA -0.138 3.979 4.120 -0.005 0.000 0.248 151 V C 2.581 178.705 176.094 0.050 0.000 1.055 151 V CA 1.974 64.310 62.300 0.060 0.000 1.049 151 V CB -0.758 31.087 31.823 0.035 0.000 0.662 151 V HN 0.912 nan 8.190 nan 0.000 0.455 152 D N -0.374 120.048 120.400 0.038 0.000 2.144 152 D HA -0.242 4.395 4.640 -0.005 0.000 0.199 152 D C 2.192 178.503 176.300 0.019 0.000 0.984 152 D CA 1.775 55.790 54.000 0.025 0.000 0.834 152 D CB 0.002 40.812 40.800 0.016 0.000 0.955 152 D HN 0.637 nan 8.370 nan 0.000 0.465 153 Q N 0.720 120.528 119.800 0.014 0.000 2.123 153 Q HA -0.111 4.226 4.340 -0.005 0.000 0.199 153 Q C 2.333 178.339 176.000 0.010 0.000 0.966 153 Q CA 0.789 56.578 55.803 -0.022 0.000 0.845 153 Q CB -0.047 28.638 28.738 -0.089 0.000 0.907 153 Q HN 0.261 nan 8.270 nan 0.000 0.439 154 I N 0.714 121.320 120.570 0.061 0.000 2.179 154 I HA -0.288 3.879 4.170 -0.005 0.000 0.242 154 I C 2.336 178.504 176.117 0.086 0.000 1.088 154 I CA 1.048 62.408 61.300 0.100 0.000 1.357 154 I CB -0.279 37.796 38.000 0.125 0.000 1.051 154 I HN 0.290 nan 8.210 nan 0.000 0.409 155 I N 1.036 121.646 120.570 0.066 0.000 2.151 155 I HA -0.359 3.808 4.170 -0.005 0.000 0.243 155 I C 2.060 178.207 176.117 0.049 0.000 1.080 155 I CA 2.051 63.386 61.300 0.058 0.000 1.339 155 I CB -0.630 37.395 38.000 0.041 0.000 1.039 155 I HN 0.346 nan 8.210 nan 0.000 0.409 156 N N 0.142 118.859 118.700 0.029 0.000 2.142 156 N HA -0.220 4.517 4.740 -0.005 0.000 0.186 156 N C 1.943 177.462 175.510 0.016 0.000 1.023 156 N CA 0.723 53.780 53.050 0.012 0.000 0.852 156 N CB -0.112 38.371 38.487 -0.006 0.000 0.998 156 N HN 0.160 nan 8.380 nan 0.000 0.424 157 R N 1.491 122.006 120.500 0.026 0.000 2.083 157 R HA -0.109 4.228 4.340 -0.005 0.000 0.237 157 R C 2.043 178.382 176.300 0.066 0.000 1.137 157 R CA 1.507 57.626 56.100 0.032 0.000 0.951 157 R CB -0.800 29.529 30.300 0.049 0.000 0.851 157 R HN 0.275 nan 8.270 nan 0.000 0.434 158 V N -0.716 119.273 119.914 0.126 0.000 2.667 158 V HA -0.054 4.063 4.120 -0.005 0.000 0.252 158 V C 1.865 178.056 176.094 0.162 0.000 1.065 158 V CA 2.056 64.493 62.300 0.227 0.000 1.083 158 V CB -0.911 31.101 31.823 0.315 0.000 0.692 158 V HN 0.369 nan 8.190 nan 0.000 0.468 159 N N 1.511 120.257 118.700 0.077 0.000 2.142 159 N HA -0.209 4.528 4.740 -0.005 0.000 0.186 159 N C 1.627 177.099 175.510 -0.062 0.000 1.023 159 N CA 1.768 54.818 53.050 0.000 0.000 0.852 159 N CB -0.395 38.094 38.487 0.004 0.000 0.998 159 N HN 0.675 nan 8.380 nan 0.000 0.424 160 D N -0.352 120.023 120.400 -0.041 0.000 2.097 160 D HA -0.086 4.552 4.640 -0.005 0.000 0.195 160 D C 1.803 178.044 176.300 -0.098 0.000 0.989 160 D CA 1.605 55.565 54.000 -0.066 0.000 0.827 160 D CB -0.445 40.325 40.800 -0.050 0.000 0.966 160 D HN 0.365 nan 8.370 nan 0.000 0.456 161 A N -0.658 122.117 122.820 -0.075 0.000 1.902 161 A HA 0.160 4.477 4.320 -0.005 0.000 0.217 161 A C 2.088 179.543 177.584 -0.214 0.000 1.181 161 A CA 1.853 53.833 52.037 -0.094 0.000 0.623 161 A CB -0.555 18.443 19.000 -0.003 0.000 0.818 161 A HN 0.404 nan 8.150 nan 0.000 0.443 162 G N -2.151 106.391 108.800 -0.430 0.000 4.385 162 G HA2 0.433 4.390 3.960 -0.005 0.000 0.283 162 G HA3 0.433 4.390 3.960 -0.005 0.000 0.283 162 G C -0.118 174.195 174.900 -0.979 0.000 1.020 162 G CA 0.478 45.055 45.100 -0.872 0.000 0.790 162 G HN 0.375 nan 8.290 nan 0.000 0.420 163 E N -0.718 119.167 120.200 -0.525 0.000 2.791 163 E HA -0.204 4.144 4.350 -0.005 0.000 0.271 163 E C -0.545 175.907 176.600 -0.247 0.000 1.044 163 E CA 0.209 56.424 56.400 -0.308 0.000 0.814 163 E CB -1.594 27.972 29.700 -0.224 0.000 1.400 163 E HN 0.427 nan 8.360 nan 0.000 0.423 164 F N 1.862 121.800 119.950 -0.020 0.000 2.429 164 F HA 0.178 4.705 4.527 -0.001 0.000 0.348 164 F C 1.460 177.226 175.800 -0.056 0.000 1.109 164 F CA -0.574 57.405 58.000 -0.035 0.000 1.232 164 F CB 0.417 39.404 39.000 -0.023 0.000 1.157 164 F HN -0.016 nan 8.300 nan 0.000 0.564 165 D N 1.016 121.478 120.400 0.103 0.000 2.529 165 D HA 0.111 4.748 4.640 -0.005 0.000 0.273 165 D C 0.899 177.179 176.300 -0.034 0.000 1.197 165 D CA -0.473 53.532 54.000 0.009 0.000 1.070 165 D CB 0.115 40.898 40.800 -0.029 0.000 1.134 165 D HN 0.678 nan 8.370 nan 0.000 0.590 166 E N -0.400 119.779 120.200 -0.035 0.000 2.204 166 E HA -0.141 4.206 4.350 -0.005 0.000 0.194 166 E C 1.938 178.487 176.600 -0.085 0.000 0.989 166 E CA 0.755 57.140 56.400 -0.025 0.000 0.824 166 E CB -0.391 29.312 29.700 0.005 0.000 0.756 166 E HN 0.483 nan 8.360 nan 0.000 0.477 167 L N 0.815 121.925 121.223 -0.189 0.000 2.072 167 L HA -0.101 4.236 4.340 -0.005 0.000 0.205 167 L C 2.479 178.832 176.870 -0.862 0.000 1.079 167 L CA 1.463 56.101 54.840 -0.337 0.000 0.752 167 L CB -0.446 41.431 42.059 -0.304 0.000 0.906 167 L HN 0.098 nan 8.230 nan 0.000 0.436 168 E N 0.248 119.899 120.200 -0.914 0.000 2.153 168 E HA -0.241 4.106 4.350 -0.005 0.000 0.194 168 E C 2.097 178.469 176.600 -0.380 0.000 0.988 168 E CA 0.913 56.754 56.400 -0.931 0.000 0.811 168 E CB -0.134 29.277 29.700 -0.482 0.000 0.746 168 E HN 0.255 nan 8.360 nan 0.000 0.466 169 L N 0.734 121.838 121.223 -0.199 0.000 2.042 169 L HA -0.181 4.157 4.340 -0.005 0.000 0.210 169 L C 2.163 179.069 176.870 0.061 0.000 1.076 169 L CA 1.509 56.324 54.840 -0.042 0.000 0.749 169 L CB -0.413 41.668 42.059 0.035 0.000 0.893 169 L HN -0.061 nan 8.230 nan 0.000 0.432 170 V N -1.075 118.918 119.914 0.133 0.000 2.343 170 V HA -0.263 3.854 4.120 -0.005 0.000 0.247 170 V C 2.317 178.642 176.094 0.384 0.000 1.051 170 V CA 1.893 64.407 62.300 0.357 0.000 1.036 170 V CB -0.962 31.149 31.823 0.480 0.000 0.654 170 V HN 0.560 nan 8.190 nan 0.000 0.451 171 W N 0.581 121.988 121.300 0.179 0.000 2.358 171 W HA -0.172 4.484 4.660 -0.008 0.000 0.303 171 W C 2.646 179.245 176.519 0.133 0.000 1.208 171 W CA 1.580 59.010 57.345 0.141 0.000 1.274 171 W CB -1.427 28.159 29.460 0.209 0.000 1.138 171 W HN 0.416 nan 8.180 nan 0.000 0.515 172 M N -1.142 118.612 119.600 0.257 0.000 2.394 172 M HA 0.031 4.508 4.480 -0.005 0.000 0.264 172 M C 1.567 177.863 176.300 -0.007 0.000 1.073 172 M CA 1.610 57.003 55.300 0.155 0.000 1.111 172 M CB -1.110 31.427 32.600 -0.105 0.000 1.401 172 M HN -0.106 nan 8.290 nan 0.000 0.448 173 L N 0.734 121.892 121.223 -0.107 0.000 2.551 173 L HA -0.017 4.321 4.340 -0.005 0.000 0.228 173 L C 2.267 178.803 176.870 -0.557 0.000 1.153 173 L CA 0.129 54.727 54.840 -0.403 0.000 0.851 173 L CB -0.474 41.490 42.059 -0.158 0.000 0.959 173 L HN 0.391 nan 8.230 nan 0.000 0.451 174 S N 0.375 115.908 115.700 -0.278 0.000 2.402 174 S HA -0.241 4.226 4.470 -0.005 0.000 0.233 174 S C 2.234 176.395 174.600 -0.733 0.000 1.030 174 S CA 1.232 59.153 58.200 -0.465 0.000 1.003 174 S CB -0.206 62.797 63.200 -0.328 0.000 0.813 174 S HN 0.578 nan 8.310 nan 0.000 0.477 175 A N 0.826 123.274 122.820 -0.620 0.000 2.076 175 A HA -0.163 4.154 4.320 -0.005 0.000 0.220 175 A C 1.488 178.809 177.584 -0.437 0.000 1.160 175 A CA 1.199 52.966 52.037 -0.450 0.000 0.653 175 A CB -0.862 18.058 19.000 -0.134 0.000 0.801 175 A HN 0.706 nan 8.150 nan 0.000 0.455 176 H N -1.296 117.193 119.070 -0.968 0.000 2.563 176 H HA 0.029 4.583 4.556 -0.004 0.000 0.272 176 H C 2.047 176.762 175.328 -1.021 0.000 1.005 176 H CA 0.378 55.697 56.048 -1.216 0.000 1.171 176 H CB 0.248 28.718 29.762 -2.153 0.000 1.351 176 H HN 0.559 nan 8.280 nan 0.000 0.602 177 S N 0.776 116.031 115.700 -0.743 0.000 2.489 177 S HA -0.047 4.420 4.470 -0.005 0.000 0.228 177 S C 1.052 175.469 174.600 -0.305 0.000 0.995 177 S CA 0.442 58.354 58.200 -0.479 0.000 0.934 177 S CB 0.130 62.943 63.200 -0.645 0.000 0.771 177 S HN 0.283 nan 8.310 nan 0.000 0.522 178 V N -0.318 119.424 119.914 -0.288 0.000 2.361 178 V HA 0.909 5.026 4.120 -0.005 0.000 0.252 178 V C -0.398 175.286 176.094 -0.683 0.000 0.986 178 V CA -0.334 61.781 62.300 -0.309 0.000 1.033 178 V CB -0.211 31.572 31.823 -0.067 0.000 1.282 178 V HN 0.327 nan 8.190 nan 0.000 0.514 179 A N 1.389 123.879 122.820 -0.550 0.000 2.604 179 A HA 1.047 5.364 4.320 -0.005 0.000 0.295 179 A C -0.571 176.922 177.584 -0.152 0.000 1.067 179 A CA -0.051 51.778 52.037 -0.347 0.000 0.683 179 A CB 1.759 20.748 19.000 -0.019 0.000 1.281 179 A HN 2.018 nan 8.150 nan 0.000 0.407 180 A N -0.017 122.734 122.820 -0.115 0.000 2.566 180 A HA 0.814 5.132 4.320 -0.005 0.000 0.292 180 A C -1.398 176.044 177.584 -0.238 0.000 1.112 180 A CA -0.532 51.385 52.037 -0.200 0.000 0.707 180 A CB 1.428 20.388 19.000 -0.068 0.000 1.302 180 A HN 1.602 nan 8.150 nan 0.000 0.409 181 V N 2.140 121.850 119.914 -0.340 0.000 2.384 181 V HA 0.313 4.430 4.120 -0.005 0.000 0.287 181 V C -0.055 175.963 176.094 -0.127 0.000 1.020 181 V CA -0.599 61.542 62.300 -0.265 0.000 0.850 181 V CB 1.377 32.959 31.823 -0.401 0.000 0.987 181 V HN 0.908 nan 8.190 nan 0.000 0.436 182 N N 1.811 120.474 118.700 -0.061 0.000 2.414 182 N HA 0.074 4.812 4.740 -0.005 0.000 0.177 182 N C 0.603 176.105 175.510 -0.014 0.000 1.062 182 N CA 0.437 53.470 53.050 -0.028 0.000 0.890 182 N CB 0.691 39.175 38.487 -0.004 0.000 1.070 182 N HN 0.659 nan 8.380 nan 0.000 0.454 183 D N -0.323 120.072 120.400 -0.009 0.000 2.500 183 D HA 0.155 4.792 4.640 -0.005 0.000 0.217 183 D C 1.365 177.682 176.300 0.028 0.000 1.159 183 D CA 0.096 54.103 54.000 0.011 0.000 0.828 183 D CB 1.275 42.082 40.800 0.011 0.000 1.039 183 D HN -0.076 nan 8.370 nan 0.000 0.512 184 V N 0.686 120.613 119.914 0.022 0.000 2.446 184 V HA -0.063 4.055 4.120 -0.005 0.000 0.244 184 V C 0.837 176.950 176.094 0.032 0.000 1.039 184 V CA 1.033 63.365 62.300 0.053 0.000 1.045 184 V CB 0.072 31.930 31.823 0.059 0.000 0.681 184 V HN 0.074 nan 8.190 nan 0.000 0.459 185 D N 0.889 121.292 120.400 0.005 0.000 2.359 185 D HA 0.158 4.795 4.640 -0.005 0.000 0.230 185 D C -1.591 174.706 176.300 -0.006 0.000 1.118 185 D CA -2.206 51.789 54.000 -0.008 0.000 0.844 185 D CB 1.946 42.738 40.800 -0.012 0.000 1.059 185 D HN 0.141 nan 8.370 nan 0.000 0.493 186 P HA -0.117 nan 4.420 nan 0.000 0.225 186 P C 1.109 178.407 177.300 -0.004 0.000 1.148 186 P CA 0.981 64.081 63.100 0.001 0.000 0.779 186 P CB 0.038 31.739 31.700 0.001 0.000 0.780 187 T N -3.756 110.792 114.554 -0.011 0.000 3.067 187 T HA 0.154 4.501 4.350 -0.005 0.000 0.257 187 T C 0.671 175.367 174.700 -0.007 0.000 1.105 187 T CA -0.031 62.063 62.100 -0.009 0.000 1.104 187 T CB -0.315 68.544 68.868 -0.014 0.000 0.925 187 T HN 0.019 nan 8.240 nan 0.000 0.498 188 V N 0.517 120.426 119.914 -0.008 0.000 2.891 188 V HA 0.462 4.579 4.120 -0.005 0.000 0.304 188 V C -2.124 173.962 176.094 -0.014 0.000 1.171 188 V CA -0.881 61.414 62.300 -0.009 0.000 0.943 188 V CB 2.391 34.209 31.823 -0.008 0.000 1.037 188 V HN 0.426 nan 8.190 nan 0.000 0.427 189 Q N 3.348 123.141 119.800 -0.012 0.000 2.266 189 Q HA 0.673 5.010 4.340 -0.005 0.000 0.261 189 Q C 0.637 176.624 176.000 -0.022 0.000 0.985 189 Q CA -0.189 55.604 55.803 -0.016 0.000 0.873 189 Q CB 1.930 30.666 28.738 -0.005 0.000 1.306 189 Q HN 1.624 nan 8.270 nan 0.000 0.447 190 G N 1.589 110.368 108.800 -0.036 0.000 2.140 190 G HA2 -0.209 3.749 3.960 -0.005 0.000 0.211 190 G HA3 -0.209 3.749 3.960 -0.005 0.000 0.211 190 G C -0.333 174.533 174.900 -0.057 0.000 1.013 190 G CA -0.480 44.601 45.100 -0.031 0.000 0.705 190 G HN 0.429 nan 8.290 nan 0.000 0.508 191 L N 1.094 122.257 121.223 -0.100 0.000 2.313 191 L HA 0.382 4.720 4.340 -0.005 0.000 0.282 191 L C -1.787 174.959 176.870 -0.207 0.000 1.092 191 L CA -2.028 52.739 54.840 -0.121 0.000 0.831 191 L CB 1.044 43.031 42.059 -0.120 0.000 1.159 191 L HN -0.062 nan 8.230 nan 0.000 0.442 192 P HA 0.114 nan 4.420 nan 0.000 0.274 192 P C 0.033 177.239 177.300 -0.157 0.000 1.231 192 P CA -0.258 62.756 63.100 -0.143 0.000 0.790 192 P CB 0.548 32.224 31.700 -0.040 0.000 0.951 193 F N 0.087 119.996 119.950 -0.069 0.000 2.512 193 F HA 0.025 4.550 4.527 -0.004 0.000 0.296 193 F C 1.217 177.069 175.800 0.088 0.000 1.110 193 F CA 1.222 59.227 58.000 0.009 0.000 1.446 193 F CB -0.099 38.866 39.000 -0.057 0.000 1.092 193 F HN 0.306 nan 8.300 nan 0.000 0.554 194 D N -2.454 118.062 120.400 0.193 0.000 2.592 194 D HA 0.160 4.797 4.640 -0.005 0.000 0.263 194 D C 0.569 176.905 176.300 0.059 0.000 1.132 194 D CA -0.225 53.847 54.000 0.120 0.000 0.996 194 D CB 0.647 41.501 40.800 0.089 0.000 1.442 194 D HN -0.144 nan 8.370 nan 0.000 0.486 195 S N -1.726 114.005 115.700 0.053 0.000 2.603 195 S HA 0.068 4.535 4.470 -0.005 0.000 0.220 195 S C 0.665 175.306 174.600 0.068 0.000 0.967 195 S CA 0.563 58.804 58.200 0.069 0.000 0.920 195 S CB -0.997 62.270 63.200 0.111 0.000 0.773 195 S HN 0.711 nan 8.310 nan 0.000 0.529 196 T N -0.745 113.832 114.554 0.039 0.000 3.466 196 T HA 0.432 4.779 4.350 -0.005 0.000 0.297 196 T C -2.098 172.606 174.700 0.006 0.000 1.640 196 T CA -1.367 60.755 62.100 0.036 0.000 1.631 196 T CB 1.310 70.201 68.868 0.038 0.000 0.928 196 T HN 0.066 nan 8.240 nan 0.000 0.688 197 P HA 0.126 nan 4.420 nan 0.000 0.237 197 P C 1.251 178.594 177.300 0.072 0.000 1.178 197 P CA 0.378 63.466 63.100 -0.020 0.000 0.766 197 P CB -0.197 31.497 31.700 -0.009 0.000 0.876 198 G N -0.517 108.340 108.800 0.096 0.000 3.233 198 G HA2 0.301 4.258 3.960 -0.005 0.000 0.234 198 G HA3 0.301 4.258 3.960 -0.005 0.000 0.234 198 G C 0.408 175.357 174.900 0.081 0.000 1.137 198 G CA -0.072 45.101 45.100 0.121 0.000 0.763 198 G HN 0.201 nan 8.290 nan 0.000 0.549 199 I N 0.317 120.921 120.570 0.055 0.000 2.466 199 I HA 0.315 4.482 4.170 -0.005 0.000 0.289 199 I C -1.284 174.858 176.117 0.042 0.000 1.026 199 I CA -1.072 60.263 61.300 0.058 0.000 1.078 199 I CB 2.491 40.516 38.000 0.041 0.000 1.249 199 I HN -0.059 nan 8.210 nan 0.000 0.429 200 F N 7.891 127.811 119.950 -0.050 0.000 2.464 200 F HA 0.267 4.792 4.527 -0.004 0.000 0.353 200 F C -0.074 175.721 175.800 -0.007 0.000 1.191 200 F CA -0.019 57.926 58.000 -0.092 0.000 1.147 200 F CB -0.146 38.785 39.000 -0.115 0.000 1.294 200 F HN 0.563 nan 8.300 nan 0.000 0.583 201 D N 1.202 121.338 120.400 -0.440 0.000 2.812 201 D HA 0.246 4.883 4.640 -0.005 0.000 0.318 201 D C -0.470 175.597 176.300 -0.387 0.000 1.234 201 D CA -0.779 53.034 54.000 -0.312 0.000 0.989 201 D CB 0.982 41.542 40.800 -0.400 0.000 1.442 201 D HN 0.063 nan 8.370 nan 0.000 0.537 202 S N -0.692 114.767 115.700 -0.401 0.000 2.614 202 S HA 0.006 4.473 4.470 -0.005 0.000 0.230 202 S C 1.128 175.617 174.600 -0.186 0.000 0.952 202 S CA -0.287 57.848 58.200 -0.107 0.000 0.949 202 S CB -0.043 63.203 63.200 0.077 0.000 0.786 202 S HN 0.293 nan 8.310 nan 0.000 0.478 203 Q N 0.393 119.990 119.800 -0.338 0.000 2.226 203 Q HA -0.046 4.291 4.340 -0.005 0.000 0.204 203 Q C 1.557 177.473 176.000 -0.139 0.000 0.975 203 Q CA 0.993 56.614 55.803 -0.304 0.000 0.866 203 Q CB -0.468 28.073 28.738 -0.328 0.000 0.915 203 Q HN 0.679 nan 8.270 nan 0.000 0.440 204 F N 0.301 120.056 119.950 -0.325 0.000 2.134 204 F HA -0.204 4.320 4.527 -0.005 0.000 0.299 204 F C 1.550 177.139 175.800 -0.351 0.000 1.097 204 F CA 1.134 58.905 58.000 -0.381 0.000 1.264 204 F CB -0.305 38.300 39.000 -0.658 0.000 1.001 204 F HN -0.051 nan 8.300 nan 0.000 0.479 205 F N -0.415 119.349 119.950 -0.311 0.000 2.259 205 F HA -0.075 4.449 4.527 -0.005 0.000 0.298 205 F C 2.308 178.129 175.800 0.035 0.000 1.088 205 F CA 1.070 58.876 58.000 -0.323 0.000 1.358 205 F CB -1.165 37.634 39.000 -0.334 0.000 1.040 205 F HN -0.188 nan 8.300 nan 0.000 0.505 206 V N 0.039 120.047 119.914 0.156 0.000 2.270 206 V HA -0.241 3.876 4.120 -0.005 0.000 0.245 206 V C 2.058 178.242 176.094 0.151 0.000 1.043 206 V CA 1.996 64.435 62.300 0.231 0.000 1.014 206 V CB -0.567 31.282 31.823 0.044 0.000 0.645 206 V HN 0.279 nan 8.190 nan 0.000 0.447 207 E N 0.314 120.540 120.200 0.043 0.000 2.208 207 E HA -0.134 4.213 4.350 -0.005 0.000 0.193 207 E C 2.163 178.780 176.600 0.029 0.000 0.988 207 E CA 1.466 57.890 56.400 0.040 0.000 0.828 207 E CB -0.210 29.510 29.700 0.033 0.000 0.763 207 E HN 0.801 nan 8.360 nan 0.000 0.478 208 T N -1.259 113.289 114.554 -0.010 0.000 3.035 208 T HA -0.097 4.250 4.350 -0.005 0.000 0.268 208 T C 1.817 176.527 174.700 0.016 0.000 1.109 208 T CA 0.561 62.665 62.100 0.006 0.000 1.119 208 T CB 0.104 68.939 68.868 -0.055 0.000 0.900 208 T HN -0.080 nan 8.240 nan 0.000 0.503 209 Q N 0.293 120.131 119.800 0.063 0.000 2.432 209 Q HA 0.349 4.687 4.340 -0.005 0.000 0.205 209 Q C 0.415 176.364 176.000 -0.085 0.000 0.945 209 Q CA 0.122 55.922 55.803 -0.005 0.000 0.924 209 Q CB -0.457 28.327 28.738 0.076 0.000 1.016 209 Q HN 0.615 nan 8.270 nan 0.000 0.503 210 L N 1.138 122.331 121.223 -0.050 0.000 2.453 210 L HA 0.258 4.595 4.340 -0.005 0.000 0.261 210 L C 0.380 177.221 176.870 -0.048 0.000 1.179 210 L CA -0.571 54.225 54.840 -0.073 0.000 0.813 210 L CB 0.504 42.539 42.059 -0.040 0.000 1.110 210 L HN 0.020 nan 8.230 nan 0.000 0.466 211 R N 0.751 121.213 120.500 -0.065 0.000 2.522 211 R HA 0.151 4.488 4.340 -0.005 0.000 0.284 211 R C 0.260 176.536 176.300 -0.039 0.000 1.032 211 R CA -0.153 55.923 56.100 -0.041 0.000 1.049 211 R CB 0.170 30.435 30.300 -0.058 0.000 0.956 211 R HN 0.797 nan 8.270 nan 0.000 0.422 212 G N 0.698 109.476 108.800 -0.036 0.000 2.380 212 G HA2 0.157 4.114 3.960 -0.005 0.000 0.262 212 G HA3 0.157 4.114 3.960 -0.005 0.000 0.262 212 G C 0.848 175.675 174.900 -0.123 0.000 1.243 212 G CA -0.440 44.604 45.100 -0.094 0.000 0.865 212 G HN 0.732 nan 8.290 nan 0.000 0.513 213 T N -1.400 113.078 114.554 -0.126 0.000 2.955 213 T HA 0.615 4.962 4.350 -0.005 0.000 0.251 213 T C 0.705 175.322 174.700 -0.139 0.000 1.002 213 T CA 0.774 62.806 62.100 -0.112 0.000 0.970 213 T CB 0.451 69.275 68.868 -0.072 0.000 1.091 213 T HN 1.460 nan 8.240 nan 0.000 0.495 214 A N 0.320 123.027 122.820 -0.189 0.000 2.586 214 A HA 0.646 4.964 4.320 -0.005 0.000 0.291 214 A C -1.849 175.582 177.584 -0.254 0.000 1.062 214 A CA -1.029 50.898 52.037 -0.183 0.000 0.666 214 A CB 0.331 19.299 19.000 -0.053 0.000 1.281 214 A HN 0.184 nan 8.150 nan 0.000 0.421 215 F N 1.385 121.327 119.950 -0.014 0.000 2.384 215 F HA 0.459 4.983 4.527 -0.005 0.000 0.338 215 F C -0.700 175.093 175.800 -0.013 0.000 1.103 215 F CA -1.200 56.792 58.000 -0.014 0.000 1.157 215 F CB 1.024 40.016 39.000 -0.014 0.000 1.167 215 F HN 0.463 nan 8.300 nan 0.000 0.529 216 P HA 0.085 nan 4.420 nan 0.000 0.225 216 P C 0.576 177.922 177.300 0.076 0.000 1.156 216 P CA 0.998 64.148 63.100 0.085 0.000 0.787 216 P CB 0.575 32.304 31.700 0.049 0.000 0.802 217 G N 0.129 108.984 108.800 0.092 0.000 3.088 217 G HA2 0.297 4.254 3.960 -0.005 0.000 0.197 217 G HA3 0.297 4.254 3.960 -0.005 0.000 0.197 217 G C -0.415 174.498 174.900 0.023 0.000 1.611 217 G CA 0.217 45.342 45.100 0.041 0.000 0.771 217 G HN 0.294 nan 8.290 nan 0.000 0.789 218 S N -0.383 115.296 115.700 -0.035 0.000 2.652 218 S HA 0.684 5.151 4.470 -0.005 0.000 0.270 218 S C 0.314 174.731 174.600 -0.304 0.000 1.243 218 S CA 0.091 58.224 58.200 -0.111 0.000 0.999 218 S CB 1.440 64.576 63.200 -0.106 0.000 0.973 218 S HN 0.984 nan 8.310 nan 0.000 0.544 219 G N -1.398 107.125 108.800 -0.462 0.000 2.552 219 G HA2 0.567 4.525 3.960 -0.005 0.000 0.324 219 G HA3 0.567 4.525 3.960 -0.005 0.000 0.324 219 G C 0.699 175.170 174.900 -0.715 0.000 1.217 219 G CA -0.645 43.773 45.100 -1.136 0.000 0.989 219 G HN 1.930 nan 8.290 nan 0.000 0.490 220 G N -0.406 107.959 108.800 -0.725 0.000 2.273 220 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.280 220 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.280 220 G C 0.120 174.899 174.900 -0.201 0.000 1.047 220 G CA 0.120 45.040 45.100 -0.299 0.000 0.869 220 G HN 0.651 nan 8.290 nan 0.000 0.502 221 N N 0.208 118.786 118.700 -0.202 0.000 2.479 221 N HA 0.290 5.027 4.740 -0.005 0.000 0.285 221 N C 0.401 175.910 175.510 -0.001 0.000 1.075 221 N CA -0.367 52.636 53.050 -0.079 0.000 0.967 221 N CB 1.127 39.582 38.487 -0.054 0.000 1.137 221 N HN 0.594 nan 8.380 nan 0.000 0.472 222 Q N 0.306 120.115 119.800 0.014 0.000 2.286 222 Q HA 0.163 4.500 4.340 -0.005 0.000 0.290 222 Q C 0.843 176.955 176.000 0.186 0.000 1.049 222 Q CA 0.885 56.710 55.803 0.037 0.000 0.923 222 Q CB 0.155 28.841 28.738 -0.086 0.000 1.183 222 Q HN 0.896 nan 8.270 nan 0.000 0.383 223 G N 2.938 111.884 108.800 0.243 0.000 2.179 223 G HA2 -0.323 3.634 3.960 -0.005 0.000 0.260 223 G HA3 -0.323 3.634 3.960 -0.005 0.000 0.260 223 G C -0.092 174.946 174.900 0.230 0.000 0.977 223 G CA 0.443 45.734 45.100 0.317 0.000 0.641 223 G HN 0.653 nan 8.290 nan 0.000 0.533 224 E N -0.068 120.250 120.200 0.197 0.000 2.191 224 E HA 0.643 4.990 4.350 -0.005 0.000 0.274 224 E C 0.380 177.142 176.600 0.271 0.000 0.948 224 E CA -0.385 56.147 56.400 0.219 0.000 0.802 224 E CB 2.026 31.850 29.700 0.208 0.000 1.137 224 E HN 0.721 nan 8.360 nan 0.000 0.397 225 V N 0.021 120.045 119.914 0.183 0.000 3.155 225 V HA 0.519 4.636 4.120 -0.005 0.000 0.313 225 V C -0.207 175.743 176.094 -0.240 0.000 1.162 225 V CA -1.072 61.228 62.300 -0.001 0.000 1.048 225 V CB 1.523 33.192 31.823 -0.257 0.000 1.092 225 V HN 0.733 nan 8.190 nan 0.000 0.447 226 E N 1.414 121.269 120.200 -0.576 0.000 2.398 226 E HA 0.389 4.736 4.350 -0.005 0.000 0.263 226 E C 0.078 176.492 176.600 -0.311 0.000 1.046 226 E CA 0.268 56.244 56.400 -0.707 0.000 0.908 226 E CB 1.046 30.368 29.700 -0.631 0.000 0.963 226 E HN 0.961 nan 8.360 nan 0.000 0.431 227 S N 1.878 117.446 115.700 -0.220 0.000 2.739 227 S HA 0.439 4.906 4.470 -0.005 0.000 0.306 227 S C -2.116 172.441 174.600 -0.073 0.000 1.115 227 S CA -1.327 56.825 58.200 -0.080 0.000 0.985 227 S CB 1.931 65.118 63.200 -0.021 0.000 1.133 227 S HN 0.294 nan 8.310 nan 0.000 0.541 228 P HA 0.341 nan 4.420 nan 0.000 0.252 228 P C -0.343 176.949 177.300 -0.013 0.000 1.218 228 P CA 0.183 63.267 63.100 -0.026 0.000 0.807 228 P CB 0.073 31.768 31.700 -0.009 0.000 1.072 229 L N 0.716 121.938 121.223 -0.001 0.000 2.409 229 L HA 0.513 4.851 4.340 -0.005 0.000 0.262 229 L C -2.657 174.218 176.870 0.007 0.000 0.992 229 L CA -2.978 51.868 54.840 0.010 0.000 0.817 229 L CB 2.559 44.636 42.059 0.030 0.000 1.350 229 L HN -0.352 nan 8.230 nan 0.000 0.411 230 P HA 0.115 nan 4.420 nan 0.000 0.268 230 P C 0.773 178.081 177.300 0.013 0.000 1.204 230 P CA 0.654 63.761 63.100 0.011 0.000 0.768 230 P CB 1.022 32.729 31.700 0.011 0.000 0.842 231 G N 1.617 110.424 108.800 0.012 0.000 2.253 231 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.251 231 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.251 231 G C 0.135 175.033 174.900 -0.004 0.000 0.998 231 G CA 0.258 45.361 45.100 0.005 0.000 0.621 231 G HN 0.677 nan 8.290 nan 0.000 0.524 232 E N 0.200 120.402 120.200 0.004 0.000 2.231 232 E HA 0.682 5.030 4.350 -0.005 0.000 0.277 232 E C -0.189 176.406 176.600 -0.008 0.000 0.999 232 E CA -0.914 55.486 56.400 0.000 0.000 0.827 232 E CB 1.027 30.745 29.700 0.030 0.000 1.101 232 E HN 0.382 nan 8.360 nan 0.000 0.393 233 I N 3.203 123.744 120.570 -0.048 0.000 2.607 233 I HA 0.458 4.626 4.170 -0.005 0.000 0.305 233 I C -0.799 175.345 176.117 0.044 0.000 0.995 233 I CA -0.880 60.397 61.300 -0.038 0.000 1.148 233 I CB 1.143 39.057 38.000 -0.142 0.000 1.323 233 I HN 0.541 nan 8.210 nan 0.000 0.461 234 R N 7.440 128.002 120.500 0.103 0.000 2.575 234 R HA 0.579 4.917 4.340 -0.005 0.000 0.293 234 R C -1.266 175.165 176.300 0.219 0.000 0.983 234 R CA -0.684 55.539 56.100 0.205 0.000 0.887 234 R CB 1.618 31.999 30.300 0.135 0.000 1.184 234 R HN 0.702 nan 8.270 nan 0.000 0.445 235 I N 0.289 121.060 120.570 0.334 0.000 2.676 235 I HA 0.309 4.477 4.170 -0.005 0.000 0.309 235 I C 1.025 177.289 176.117 0.244 0.000 0.990 235 I CA -0.874 60.601 61.300 0.291 0.000 1.168 235 I CB 1.983 40.198 38.000 0.359 0.000 1.343 235 I HN 0.740 nan 8.210 nan 0.000 0.482 236 Q N 2.206 122.129 119.800 0.205 0.000 2.124 236 Q HA -0.170 4.167 4.340 -0.005 0.000 0.202 236 Q C 2.013 178.127 176.000 0.191 0.000 0.977 236 Q CA 2.602 58.514 55.803 0.182 0.000 0.850 236 Q CB 0.101 28.946 28.738 0.178 0.000 0.901 236 Q HN 0.982 nan 8.270 nan 0.000 0.429 237 S N 0.427 116.234 115.700 0.178 0.000 2.356 237 S HA -0.166 4.301 4.470 -0.005 0.000 0.223 237 S C 1.417 176.090 174.600 0.122 0.000 1.032 237 S CA 1.337 59.623 58.200 0.143 0.000 1.005 237 S CB -0.407 62.875 63.200 0.136 0.000 0.867 237 S HN 0.365 nan 8.310 nan 0.000 0.449 238 D N 1.033 121.553 120.400 0.199 0.000 2.117 238 D HA -0.088 4.549 4.640 -0.005 0.000 0.197 238 D C 1.799 178.033 176.300 -0.111 0.000 0.987 238 D CA 1.581 55.690 54.000 0.182 0.000 0.829 238 D CB -0.738 40.324 40.800 0.436 0.000 0.961 238 D HN 0.694 nan 8.370 nan 0.000 0.460 239 H N 0.191 119.222 119.070 -0.066 0.000 2.319 239 H HA -0.128 4.426 4.556 -0.005 0.000 0.299 239 H C 1.958 177.158 175.328 -0.213 0.000 1.092 239 H CA 2.988 58.955 56.048 -0.136 0.000 1.302 239 H CB -0.109 29.631 29.762 -0.036 0.000 1.373 239 H HN 0.177 nan 8.280 nan 0.000 0.497 240 T N -1.738 112.758 114.554 -0.096 0.000 2.896 240 T HA -0.047 4.301 4.350 -0.005 0.000 0.263 240 T C 2.188 176.744 174.700 -0.239 0.000 1.050 240 T CA 1.236 63.250 62.100 -0.143 0.000 1.140 240 T CB -0.420 68.458 68.868 0.018 0.000 0.877 240 T HN 0.362 nan 8.240 nan 0.000 0.457 241 I N 1.900 122.301 120.570 -0.282 0.000 2.394 241 I HA -0.025 4.143 4.170 -0.005 0.000 0.251 241 I C 3.085 178.850 176.117 -0.586 0.000 1.136 241 I CA 1.002 62.123 61.300 -0.298 0.000 1.425 241 I CB -0.481 37.439 38.000 -0.133 0.000 1.079 241 I HN 0.317 nan 8.210 nan 0.000 0.425 242 A N 0.621 122.764 122.820 -1.128 0.000 2.067 242 A HA -0.100 4.217 4.320 -0.005 0.000 0.219 242 A C 2.288 179.524 177.584 -0.579 0.000 1.158 242 A CA 1.277 52.491 52.037 -1.372 0.000 0.661 242 A CB -0.350 17.728 19.000 -1.536 0.000 0.801 242 A HN 0.368 nan 8.150 nan 0.000 0.452 243 R N -0.809 119.427 120.500 -0.440 0.000 2.373 243 R HA 0.101 4.438 4.340 -0.005 0.000 0.221 243 R C -0.008 176.196 176.300 -0.161 0.000 0.893 243 R CA -0.139 55.800 56.100 -0.268 0.000 1.049 243 R CB 0.299 30.408 30.300 -0.319 0.000 1.119 243 R HN 0.467 nan 8.270 nan 0.000 0.535 244 D N 0.671 120.983 120.400 -0.147 0.000 2.414 244 D HA -0.054 4.583 4.640 -0.005 0.000 0.242 244 D C 0.920 177.195 176.300 -0.040 0.000 1.129 244 D CA 0.294 54.250 54.000 -0.073 0.000 0.885 244 D CB 1.282 42.049 40.800 -0.054 0.000 1.198 244 D HN 0.123 nan 8.370 nan 0.000 0.437 245 S N 3.819 119.506 115.700 -0.022 0.000 2.442 245 S HA -0.146 4.321 4.470 -0.005 0.000 0.236 245 S C 1.654 176.258 174.600 0.006 0.000 1.007 245 S CA 0.602 58.798 58.200 -0.007 0.000 0.965 245 S CB 0.011 63.209 63.200 -0.005 0.000 0.773 245 S HN 0.524 nan 8.310 nan 0.000 0.504 246 R N 1.009 121.514 120.500 0.008 0.000 2.119 246 R HA 0.035 4.372 4.340 -0.005 0.000 0.222 246 R C 2.042 178.365 176.300 0.038 0.000 1.088 246 R CA 1.620 57.731 56.100 0.019 0.000 0.984 246 R CB -0.333 29.977 30.300 0.017 0.000 0.884 246 R HN 0.748 nan 8.270 nan 0.000 0.447 247 T N -3.755 110.829 114.554 0.049 0.000 3.003 247 T HA 0.343 4.690 4.350 -0.005 0.000 0.261 247 T C 1.722 176.512 174.700 0.150 0.000 1.003 247 T CA 0.211 62.376 62.100 0.110 0.000 0.917 247 T CB 0.753 69.701 68.868 0.133 0.000 1.084 247 T HN 0.101 nan 8.240 nan 0.000 0.522 248 A N 1.093 123.958 122.820 0.075 0.000 1.908 248 A HA -0.044 4.274 4.320 -0.005 0.000 0.218 248 A C 2.484 180.156 177.584 0.146 0.000 1.181 248 A CA 1.582 53.668 52.037 0.082 0.000 0.627 248 A CB -1.408 17.598 19.000 0.010 0.000 0.818 248 A HN 0.675 nan 8.150 nan 0.000 0.445 249 c N -1.311 117.346 118.600 0.095 0.000 2.435 249 c HA 0.003 4.570 4.570 -0.005 0.000 0.279 249 c C 2.658 176.781 174.090 0.054 0.000 1.321 249 c CA 1.232 57.600 56.329 0.065 0.000 1.752 249 c CB -0.920 41.606 42.510 0.027 0.000 1.959 249 c HN 0.759 nan 8.230 nan 0.000 0.500 250 E N 0.023 120.281 120.200 0.097 0.000 2.106 250 E HA -0.152 4.195 4.350 -0.005 0.000 0.192 250 E C 2.006 178.666 176.600 0.100 0.000 0.984 250 E CA 0.954 57.394 56.400 0.067 0.000 0.806 250 E CB -0.372 29.434 29.700 0.175 0.000 0.750 250 E HN 0.729 nan 8.360 nan 0.000 0.458 251 W N 1.299 122.642 121.300 0.072 0.000 2.335 251 W HA -0.216 4.441 4.660 -0.005 0.000 0.311 251 W C 1.976 178.519 176.519 0.040 0.000 1.213 251 W CA 1.961 59.399 57.345 0.155 0.000 1.274 251 W CB -0.374 29.216 29.460 0.217 0.000 1.148 251 W HN 0.253 nan 8.180 nan 0.000 0.498 252 Q N 0.428 120.393 119.800 0.274 0.000 2.291 252 Q HA -0.167 4.170 4.340 -0.005 0.000 0.205 252 Q C 2.351 178.268 176.000 -0.138 0.000 0.970 252 Q CA 1.925 57.796 55.803 0.113 0.000 0.876 252 Q CB -0.202 28.613 28.738 0.128 0.000 0.935 252 Q HN 0.235 nan 8.270 nan 0.000 0.455 253 S N -0.559 114.982 115.700 -0.264 0.000 2.440 253 S HA -0.129 4.338 4.470 -0.005 0.000 0.238 253 S C 1.305 175.556 174.600 -0.583 0.000 1.010 253 S CA 0.766 58.702 58.200 -0.441 0.000 0.972 253 S CB -0.447 62.425 63.200 -0.546 0.000 0.774 253 S HN 0.401 nan 8.310 nan 0.000 0.501 254 F N 1.854 121.574 119.950 -0.382 0.000 2.710 254 F HA 0.329 4.852 4.527 -0.006 0.000 0.298 254 F C 0.920 176.602 175.800 -0.196 0.000 1.137 254 F CA -0.563 57.205 58.000 -0.387 0.000 1.444 254 F CB -0.422 38.068 39.000 -0.851 0.000 1.111 254 F HN -0.020 nan 8.300 nan 0.000 0.580 255 V N 1.726 121.594 119.914 -0.076 0.000 2.529 255 V HA -0.058 4.059 4.120 -0.005 0.000 0.292 255 V C 1.170 177.216 176.094 -0.080 0.000 1.028 255 V CA 0.073 62.314 62.300 -0.098 0.000 1.074 255 V CB -0.034 31.601 31.823 -0.314 0.000 0.958 255 V HN 0.568 nan 8.190 nan 0.000 0.481 256 N N 3.130 121.867 118.700 0.063 0.000 2.725 256 N HA -0.207 4.531 4.740 -0.005 0.000 0.249 256 N C 0.032 175.580 175.510 0.063 0.000 1.103 256 N CA 0.607 53.744 53.050 0.145 0.000 0.707 256 N CB -0.392 38.083 38.487 -0.020 0.000 1.043 256 N HN 0.804 nan 8.380 nan 0.000 0.553 257 N N 1.028 119.763 118.700 0.058 0.000 2.725 257 N HA 0.123 4.860 4.740 -0.005 0.000 0.248 257 N C 0.517 175.920 175.510 -0.177 0.000 1.402 257 N CA -0.321 52.666 53.050 -0.106 0.000 0.766 257 N CB 0.838 39.246 38.487 -0.133 0.000 1.223 257 N HN 0.325 nan 8.380 nan 0.000 0.515 258 Q N 0.511 119.962 119.800 -0.581 0.000 2.124 258 Q HA -0.139 4.199 4.340 -0.005 0.000 0.202 258 Q C 1.387 177.209 176.000 -0.297 0.000 0.977 258 Q CA 2.116 57.446 55.803 -0.789 0.000 0.850 258 Q CB 0.223 28.136 28.738 -1.376 0.000 0.901 258 Q HN 0.589 nan 8.270 nan 0.000 0.429 259 S N 0.086 115.639 115.700 -0.244 0.000 2.382 259 S HA -0.199 4.268 4.470 -0.005 0.000 0.228 259 S C 1.907 176.449 174.600 -0.096 0.000 1.027 259 S CA 1.339 59.453 58.200 -0.143 0.000 0.991 259 S CB -0.305 62.814 63.200 -0.134 0.000 0.823 259 S HN 0.383 nan 8.310 nan 0.000 0.469 260 K N 0.482 120.823 120.400 -0.098 0.000 2.103 260 K HA 0.015 4.333 4.320 -0.005 0.000 0.204 260 K C 2.213 178.876 176.600 0.104 0.000 1.052 260 K CA 1.088 57.321 56.287 -0.089 0.000 0.945 260 K CB -0.338 32.034 32.500 -0.215 0.000 0.722 260 K HN 0.369 nan 8.250 nan 0.000 0.443 261 L N 1.208 122.570 121.223 0.232 0.000 1.989 261 L HA -0.184 4.154 4.340 -0.005 0.000 0.211 261 L C 2.229 179.211 176.870 0.187 0.000 1.071 261 L CA 1.903 56.859 54.840 0.194 0.000 0.749 261 L CB -0.549 41.587 42.059 0.127 0.000 0.890 261 L HN 0.196 nan 8.230 nan 0.000 0.431 262 V N -3.120 116.892 119.914 0.163 0.000 2.358 262 V HA -0.182 3.936 4.120 -0.005 0.000 0.246 262 V C 2.120 178.268 176.094 0.089 0.000 1.047 262 V CA 1.925 64.327 62.300 0.170 0.000 1.035 262 V CB -1.073 30.802 31.823 0.088 0.000 0.658 262 V HN 0.401 nan 8.190 nan 0.000 0.452 263 D N 0.724 121.132 120.400 0.013 0.000 2.117 263 D HA -0.134 4.504 4.640 -0.005 0.000 0.197 263 D C 1.972 178.243 176.300 -0.049 0.000 0.987 263 D CA 1.822 55.804 54.000 -0.030 0.000 0.829 263 D CB -0.411 40.334 40.800 -0.092 0.000 0.961 263 D HN 0.502 nan 8.370 nan 0.000 0.460 264 D N -0.479 119.832 120.400 -0.149 0.000 2.117 264 D HA -0.113 4.524 4.640 -0.005 0.000 0.198 264 D C 1.772 178.113 176.300 0.068 0.000 0.982 264 D CA 0.374 54.162 54.000 -0.354 0.000 0.828 264 D CB -0.364 39.914 40.800 -0.870 0.000 0.967 264 D HN 0.155 nan 8.370 nan 0.000 0.464 265 F N 1.459 121.424 119.950 0.025 0.000 2.206 265 F HA -0.086 4.441 4.527 -0.001 0.000 0.298 265 F C 2.393 178.255 175.800 0.103 0.000 1.090 265 F CA 1.136 59.203 58.000 0.111 0.000 1.323 265 F CB -0.160 38.938 39.000 0.163 0.000 1.028 265 F HN -0.117 nan 8.300 nan 0.000 0.492 266 Q N -0.548 119.267 119.800 0.025 0.000 2.061 266 Q HA -0.291 4.046 4.340 -0.005 0.000 0.204 266 Q C 2.325 178.328 176.000 0.005 0.000 0.984 266 Q CA 2.318 58.097 55.803 -0.040 0.000 0.846 266 Q CB -0.625 28.127 28.738 0.023 0.000 0.902 266 Q HN 0.491 nan 8.270 nan 0.000 0.421 267 F N 0.395 120.320 119.950 -0.043 0.000 2.102 267 F HA -0.205 4.317 4.527 -0.009 0.000 0.298 267 F C 1.944 177.757 175.800 0.022 0.000 1.105 267 F CA 1.307 59.317 58.000 0.016 0.000 1.239 267 F CB -0.288 38.743 39.000 0.053 0.000 0.991 267 F HN 0.174 nan 8.300 nan 0.000 0.474 268 I N -0.471 120.153 120.570 0.091 0.000 2.439 268 I HA -0.181 3.986 4.170 -0.005 0.000 0.251 268 I C 2.146 178.088 176.117 -0.292 0.000 1.139 268 I CA 1.104 62.361 61.300 -0.073 0.000 1.438 268 I CB -0.806 37.310 38.000 0.195 0.000 1.085 268 I HN 0.268 nan 8.210 nan 0.000 0.427 269 F N 0.249 119.854 119.950 -0.575 0.000 2.102 269 F HA -0.237 4.287 4.527 -0.003 0.000 0.298 269 F C 2.172 177.790 175.800 -0.303 0.000 1.105 269 F CA 1.795 59.468 58.000 -0.545 0.000 1.239 269 F CB -0.425 38.091 39.000 -0.806 0.000 0.991 269 F HN 0.140 nan 8.300 nan 0.000 0.474 270 L N 1.006 122.160 121.223 -0.116 0.000 2.046 270 L HA -0.057 4.280 4.340 -0.005 0.000 0.208 270 L C 2.443 179.129 176.870 -0.307 0.000 1.077 270 L CA 2.114 56.853 54.840 -0.168 0.000 0.747 270 L CB -1.454 40.535 42.059 -0.117 0.000 0.896 270 L HN 0.170 nan 8.230 nan 0.000 0.432 271 A N -0.393 122.210 122.820 -0.362 0.000 1.908 271 A HA -0.198 4.120 4.320 -0.005 0.000 0.218 271 A C 2.287 179.817 177.584 -0.091 0.000 1.181 271 A CA 2.111 54.006 52.037 -0.237 0.000 0.627 271 A CB -0.982 17.903 19.000 -0.192 0.000 0.818 271 A HN 0.525 nan 8.150 nan 0.000 0.445 272 L N -0.102 121.020 121.223 -0.168 0.000 2.046 272 L HA -0.176 4.161 4.340 -0.005 0.000 0.208 272 L C 2.939 179.710 176.870 -0.165 0.000 1.077 272 L CA 1.855 56.633 54.840 -0.105 0.000 0.747 272 L CB -0.896 41.047 42.059 -0.192 0.000 0.896 272 L HN 0.675 nan 8.230 nan 0.000 0.432 273 T N -3.741 110.628 114.554 -0.309 0.000 3.051 273 T HA -0.172 4.175 4.350 -0.005 0.000 0.269 273 T C 1.499 176.115 174.700 -0.141 0.000 1.127 273 T CA 0.832 62.791 62.100 -0.235 0.000 1.107 273 T CB -0.088 68.626 68.868 -0.256 0.000 0.898 273 T HN 0.423 nan 8.240 nan 0.000 0.517 274 Q N 0.111 119.819 119.800 -0.153 0.000 2.282 274 Q HA 0.392 4.729 4.340 -0.005 0.000 0.206 274 Q C -0.049 175.895 176.000 -0.093 0.000 0.878 274 Q CA -0.327 55.390 55.803 -0.143 0.000 0.944 274 Q CB 0.297 28.903 28.738 -0.220 0.000 1.100 274 Q HN 0.521 nan 8.270 nan 0.000 0.509 275 L N 0.475 121.662 121.223 -0.060 0.000 2.490 275 L HA 0.065 4.402 4.340 -0.005 0.000 0.274 275 L C 1.230 178.074 176.870 -0.044 0.000 1.201 275 L CA 0.849 55.660 54.840 -0.047 0.000 0.869 275 L CB 0.261 42.311 42.059 -0.015 0.000 1.123 275 L HN 0.452 nan 8.230 nan 0.000 0.484 276 G N 1.431 110.200 108.800 -0.053 0.000 2.176 276 G HA2 -0.191 3.766 3.960 -0.005 0.000 0.253 276 G HA3 -0.191 3.766 3.960 -0.005 0.000 0.253 276 G C 0.144 175.030 174.900 -0.022 0.000 0.979 276 G CA -0.301 44.780 45.100 -0.032 0.000 0.641 276 G HN 0.513 nan 8.290 nan 0.000 0.530 277 Q N -0.013 119.763 119.800 -0.040 0.000 2.416 277 Q HA 0.561 4.898 4.340 -0.005 0.000 0.279 277 Q C -1.325 174.643 176.000 -0.054 0.000 1.101 277 Q CA -0.780 55.001 55.803 -0.038 0.000 0.830 277 Q CB 1.793 30.502 28.738 -0.049 0.000 1.402 277 Q HN 0.250 nan 8.270 nan 0.000 0.445 278 D N 1.009 121.383 120.400 -0.044 0.000 2.373 278 D HA 0.284 4.921 4.640 -0.005 0.000 0.227 278 D C -1.872 174.389 176.300 -0.065 0.000 1.091 278 D CA -2.069 51.902 54.000 -0.048 0.000 0.840 278 D CB 1.444 42.229 40.800 -0.026 0.000 1.060 278 D HN 0.012 nan 8.370 nan 0.000 0.502 279 P HA -0.100 nan 4.420 nan 0.000 0.218 279 P C 0.839 178.094 177.300 -0.075 0.000 1.148 279 P CA 0.739 63.748 63.100 -0.152 0.000 0.822 279 P CB 0.308 31.890 31.700 -0.197 0.000 0.784 280 N N -0.701 117.976 118.700 -0.039 0.000 2.453 280 N HA -0.052 4.685 4.740 -0.005 0.000 0.183 280 N C 1.379 176.896 175.510 0.012 0.000 1.041 280 N CA 1.111 54.160 53.050 -0.003 0.000 0.900 280 N CB -0.459 38.025 38.487 -0.004 0.000 0.961 280 N HN 0.117 nan 8.380 nan 0.000 0.443 281 A N -0.157 122.665 122.820 0.005 0.000 2.308 281 A HA 0.256 4.574 4.320 -0.005 0.000 0.217 281 A C 0.911 178.510 177.584 0.026 0.000 1.216 281 A CA -0.085 51.960 52.037 0.014 0.000 0.864 281 A CB 0.079 19.083 19.000 0.007 0.000 0.902 281 A HN 0.090 nan 8.150 nan 0.000 0.499 282 M N -0.282 119.344 119.600 0.044 0.000 2.471 282 M HA 0.323 4.800 4.480 -0.005 0.000 0.309 282 M C -0.469 175.902 176.300 0.119 0.000 1.186 282 M CA -0.045 55.303 55.300 0.079 0.000 1.008 282 M CB 1.476 34.135 32.600 0.098 0.000 1.551 282 M HN 0.006 nan 8.290 nan 0.000 0.477 283 T N 0.295 114.868 114.554 0.032 0.000 2.824 283 T HA 0.192 4.540 4.350 -0.005 0.000 0.280 283 T C -0.803 173.703 174.700 -0.325 0.000 0.995 283 T CA -0.571 61.481 62.100 -0.081 0.000 1.009 283 T CB 0.905 69.713 68.868 -0.101 0.000 0.955 283 T HN 0.465 nan 8.240 nan 0.000 0.452 284 D N 1.629 121.736 120.400 -0.490 0.000 2.339 284 D HA 0.186 4.823 4.640 -0.005 0.000 0.241 284 D C -0.173 175.753 176.300 -0.624 0.000 1.183 284 D CA -0.679 52.676 54.000 -1.074 0.000 0.859 284 D CB 0.319 40.560 40.800 -0.932 0.000 1.067 284 D HN 0.484 nan 8.370 nan 0.000 0.484 285 c N 3.071 121.283 118.600 -0.646 0.000 2.638 285 c HA 0.186 4.753 4.570 -0.005 0.000 0.282 285 c C 2.036 176.037 174.090 -0.148 0.000 1.473 285 c CA -0.401 55.730 56.329 -0.330 0.000 1.781 285 c CB -1.280 41.018 42.510 -0.354 0.000 2.780 285 c HN 0.601 nan 8.230 nan 0.000 0.531 286 S N 1.345 116.906 115.700 -0.232 0.000 2.419 286 S HA -0.152 4.316 4.470 -0.005 0.000 0.233 286 S C 1.410 176.001 174.600 -0.015 0.000 1.016 286 S CA 1.321 59.479 58.200 -0.070 0.000 0.974 286 S CB -0.192 62.950 63.200 -0.097 0.000 0.786 286 S HN 0.668 nan 8.310 nan 0.000 0.492 287 D N 0.993 121.381 120.400 -0.020 0.000 2.350 287 D HA -0.011 4.626 4.640 -0.005 0.000 0.216 287 D C 1.591 177.938 176.300 0.078 0.000 0.968 287 D CA 0.432 54.458 54.000 0.042 0.000 0.894 287 D CB -0.028 40.811 40.800 0.066 0.000 0.909 287 D HN 0.266 nan 8.370 nan 0.000 0.520 288 V N 1.013 120.912 119.914 -0.025 0.000 2.951 288 V HA -0.078 4.039 4.120 -0.005 0.000 0.255 288 V C 1.141 177.203 176.094 -0.053 0.000 1.088 288 V CA 0.365 62.520 62.300 -0.242 0.000 1.109 288 V CB 0.108 31.709 31.823 -0.371 0.000 0.724 288 V HN 0.094 nan 8.190 nan 0.000 0.471 289 I N 1.970 122.530 120.570 -0.018 0.000 2.556 289 I HA 0.221 4.388 4.170 -0.005 0.000 0.284 289 I C -2.040 174.057 176.117 -0.032 0.000 1.114 289 I CA -2.870 58.381 61.300 -0.081 0.000 1.418 289 I CB -0.099 37.837 38.000 -0.108 0.000 1.394 289 I HN 0.107 nan 8.210 nan 0.000 0.552 290 P HA 0.033 nan 4.420 nan 0.000 0.269 290 P C -0.280 177.000 177.300 -0.034 0.000 1.215 290 P CA -0.352 62.742 63.100 -0.011 0.000 0.780 290 P CB 0.444 32.126 31.700 -0.030 0.000 0.898 291 Q N 1.418 121.212 119.800 -0.009 0.000 2.311 291 Q HA 0.127 4.464 4.340 -0.005 0.000 0.272 291 Q C -0.450 175.527 176.000 -0.038 0.000 1.012 291 Q CA 0.079 55.870 55.803 -0.019 0.000 0.891 291 Q CB 0.233 28.969 28.738 -0.003 0.000 1.201 291 Q HN 0.391 nan 8.270 nan 0.000 0.391 292 S N 3.091 118.759 115.700 -0.053 0.000 2.585 292 S HA 0.172 4.640 4.470 -0.005 0.000 0.273 292 S C -0.388 174.192 174.600 -0.034 0.000 1.339 292 S CA -0.395 57.767 58.200 -0.063 0.000 1.028 292 S CB 0.740 63.889 63.200 -0.084 0.000 0.906 292 S HN 0.472 nan 8.310 nan 0.000 0.528 293 K N 2.713 123.097 120.400 -0.027 0.000 2.118 293 K HA 0.403 4.720 4.320 -0.005 0.000 0.267 293 K C -2.293 174.315 176.600 0.012 0.000 0.991 293 K CA -1.829 54.455 56.287 -0.006 0.000 0.916 293 K CB 0.517 33.014 32.500 -0.005 0.000 1.041 293 K HN 0.380 nan 8.250 nan 0.000 0.455 294 P HA 0.156 nan 4.420 nan 0.000 0.276 294 P C -0.437 176.896 177.300 0.055 0.000 1.252 294 P CA -0.304 62.819 63.100 0.037 0.000 0.802 294 P CB 0.613 32.330 31.700 0.027 0.000 1.035 295 I N 2.562 123.183 120.570 0.085 0.000 2.471 295 I HA 0.150 4.317 4.170 -0.005 0.000 0.286 295 I C -1.264 174.895 176.117 0.070 0.000 1.079 295 I CA -1.562 59.795 61.300 0.094 0.000 1.398 295 I CB 0.249 38.340 38.000 0.151 0.000 1.403 295 I HN 0.307 nan 8.210 nan 0.000 0.530 296 P HA 0.521 nan 4.420 nan 0.000 0.278 296 P C 0.003 177.322 177.300 0.033 0.000 1.266 296 P CA 0.063 63.185 63.100 0.036 0.000 0.807 296 P CB 1.201 32.917 31.700 0.026 0.000 1.094 297 G N 1.155 109.968 108.800 0.022 0.000 2.660 297 G HA2 -0.124 3.833 3.960 -0.005 0.000 0.247 297 G HA3 -0.124 3.833 3.960 -0.005 0.000 0.247 297 G C -0.315 174.596 174.900 0.018 0.000 1.328 297 G CA 0.015 45.123 45.100 0.012 0.000 0.884 297 G HN 0.913 nan 8.290 nan 0.000 0.531 298 N N -0.820 117.884 118.700 0.008 0.000 2.451 298 N HA 0.294 5.032 4.740 -0.005 0.000 0.271 298 N C 0.103 175.619 175.510 0.010 0.000 1.410 298 N CA -0.262 52.797 53.050 0.015 0.000 0.884 298 N CB 0.001 38.493 38.487 0.009 0.000 1.332 298 N HN 0.668 nan 8.380 nan 0.000 0.498 299 L N 1.068 122.291 121.223 0.001 0.000 2.418 299 L HA 0.481 4.819 4.340 -0.005 0.000 0.265 299 L C -1.480 175.428 176.870 0.064 0.000 1.143 299 L CA -1.632 53.196 54.840 -0.020 0.000 0.809 299 L CB 0.384 42.370 42.059 -0.122 0.000 1.124 299 L HN 0.046 nan 8.230 nan 0.000 0.456 300 P HA -0.053 nan 4.420 nan 0.000 0.270 300 P C 0.401 177.852 177.300 0.251 0.000 1.223 300 P CA -0.222 62.976 63.100 0.163 0.000 0.785 300 P CB 0.536 32.324 31.700 0.146 0.000 0.923 301 F N 1.201 121.208 119.950 0.095 0.000 2.134 301 F HA -0.102 4.422 4.527 -0.004 0.000 0.299 301 F C 0.585 176.413 175.800 0.046 0.000 1.097 301 F CA 1.361 59.404 58.000 0.072 0.000 1.264 301 F CB 0.029 39.035 39.000 0.012 0.000 1.001 301 F HN 0.165 nan 8.300 nan 0.000 0.479 302 S N -0.230 115.382 115.700 -0.147 0.000 2.513 302 S HA 0.615 5.083 4.470 -0.005 0.000 0.299 302 S C -1.153 173.338 174.600 -0.182 0.000 1.087 302 S CA -0.375 57.580 58.200 -0.408 0.000 1.012 302 S CB 1.858 64.877 63.200 -0.302 0.000 1.044 302 S HN 0.233 nan 8.310 nan 0.000 0.485 303 F N -0.738 119.092 119.950 -0.201 0.000 2.713 303 F HA 0.740 5.264 4.527 -0.004 0.000 0.311 303 F C -1.704 173.992 175.800 -0.173 0.000 1.141 303 F CA -1.676 56.219 58.000 -0.175 0.000 0.939 303 F CB 0.431 39.392 39.000 -0.064 0.000 1.325 303 F HN 0.320 nan 8.300 nan 0.000 0.453 304 F N 2.008 122.123 119.950 0.275 0.000 2.396 304 F HA 0.604 5.128 4.527 -0.004 0.000 0.343 304 F C -2.107 173.877 175.800 0.306 0.000 1.104 304 F CA -2.562 55.552 58.000 0.191 0.000 1.161 304 F CB 0.568 39.644 39.000 0.127 0.000 1.146 304 F HN 0.156 nan 8.300 nan 0.000 0.522 305 P HA 0.081 nan 4.420 nan 0.000 0.269 305 P C -0.822 176.606 177.300 0.214 0.000 1.217 305 P CA -0.342 62.954 63.100 0.327 0.000 0.783 305 P CB 0.393 32.221 31.700 0.214 0.000 0.898 306 A N 1.709 124.608 122.820 0.131 0.000 2.531 306 A HA 0.393 4.710 4.320 -0.005 0.000 0.236 306 A C 1.533 179.151 177.584 0.056 0.000 1.062 306 A CA 0.879 52.963 52.037 0.078 0.000 0.760 306 A CB -1.502 17.521 19.000 0.040 0.000 0.995 306 A HN 0.889 nan 8.150 nan 0.000 0.501 307 G N 0.939 109.758 108.800 0.033 0.000 2.175 307 G HA2 -0.177 3.780 3.960 -0.005 0.000 0.244 307 G HA3 -0.177 3.780 3.960 -0.005 0.000 0.244 307 G C 0.148 175.031 174.900 -0.028 0.000 0.982 307 G CA 0.606 45.708 45.100 0.002 0.000 0.641 307 G HN 0.764 nan 8.290 nan 0.000 0.527 308 K N 1.009 121.393 120.400 -0.027 0.000 2.259 308 K HA 0.794 5.111 4.320 -0.005 0.000 0.252 308 K C 0.405 176.809 176.600 -0.327 0.000 0.936 308 K CA 0.229 56.430 56.287 -0.144 0.000 0.810 308 K CB 1.936 34.385 32.500 -0.084 0.000 1.143 308 K HN 0.554 nan 8.250 nan 0.000 0.427 309 T N -2.505 111.726 114.554 -0.539 0.000 2.742 309 T HA 0.334 4.681 4.350 -0.005 0.000 0.282 309 T C 1.120 175.196 174.700 -1.039 0.000 1.025 309 T CA -0.742 60.930 62.100 -0.714 0.000 1.020 309 T CB 0.533 69.231 68.868 -0.282 0.000 1.317 309 T HN 0.290 nan 8.240 nan 0.000 0.538 310 I N 0.945 121.136 120.570 -0.631 0.000 2.530 310 I HA -0.002 4.166 4.170 -0.005 0.000 0.257 310 I C 2.146 178.122 176.117 -0.235 0.000 1.179 310 I CA 1.519 62.648 61.300 -0.286 0.000 1.440 310 I CB -0.468 37.572 38.000 0.066 0.000 1.087 310 I HN 0.637 nan 8.210 nan 0.000 0.440 311 K N 0.052 120.323 120.400 -0.215 0.000 2.362 311 K HA -0.107 4.211 4.320 -0.005 0.000 0.200 311 K C 1.063 177.560 176.600 -0.171 0.000 1.046 311 K CA 1.127 57.324 56.287 -0.150 0.000 0.952 311 K CB -0.146 32.286 32.500 -0.114 0.000 0.753 311 K HN 0.429 nan 8.250 nan 0.000 0.466 312 D N 0.436 120.686 120.400 -0.249 0.000 2.350 312 D HA -0.004 4.633 4.640 -0.005 0.000 0.213 312 D C 0.038 176.208 176.300 -0.217 0.000 1.031 312 D CA 0.317 54.188 54.000 -0.215 0.000 0.861 312 D CB 0.467 41.121 40.800 -0.243 0.000 0.926 312 D HN -0.118 nan 8.370 nan 0.000 0.520 313 V N 1.952 121.704 119.914 -0.271 0.000 2.530 313 V HA 0.034 4.151 4.120 -0.005 0.000 0.282 313 V C 0.570 176.548 176.094 -0.193 0.000 1.048 313 V CA -0.213 61.904 62.300 -0.304 0.000 0.997 313 V CB 1.269 32.775 31.823 -0.530 0.000 0.987 313 V HN -0.053 nan 8.190 nan 0.000 0.477 314 E N 3.838 123.945 120.200 -0.156 0.000 1.936 314 E HA 0.185 4.532 4.350 -0.005 0.000 0.267 314 E C -0.159 176.394 176.600 -0.078 0.000 1.076 314 E CA -0.333 56.007 56.400 -0.101 0.000 0.870 314 E CB 0.710 30.355 29.700 -0.093 0.000 1.093 314 E HN 0.620 nan 8.360 nan 0.000 0.411 315 Q N 1.880 121.655 119.800 -0.043 0.000 2.274 315 Q HA 0.057 4.395 4.340 -0.005 0.000 0.280 315 Q C 0.049 176.058 176.000 0.015 0.000 1.047 315 Q CA 0.368 56.186 55.803 0.026 0.000 0.907 315 Q CB 0.910 29.680 28.738 0.053 0.000 1.171 315 Q HN 0.599 nan 8.270 nan 0.000 0.381 316 A N 3.510 126.351 122.820 0.035 0.000 2.456 316 A HA 0.167 4.484 4.320 -0.005 0.000 0.237 316 A C -0.098 177.503 177.584 0.028 0.000 1.217 316 A CA -0.084 51.955 52.037 0.003 0.000 0.962 316 A CB 0.166 19.136 19.000 -0.049 0.000 1.079 316 A HN 0.726 nan 8.150 nan 0.000 0.536 317 c N 1.112 119.750 118.600 0.063 0.000 2.265 317 c HA 0.657 5.224 4.570 -0.005 0.000 0.332 317 c C 1.734 175.849 174.090 0.042 0.000 1.248 317 c CA -0.010 56.352 56.329 0.055 0.000 1.727 317 c CB -0.170 42.383 42.510 0.071 0.000 2.348 317 c HN 0.590 nan 8.230 nan 0.000 0.519 318 A N 3.879 126.715 122.820 0.026 0.000 2.168 318 A HA -0.025 4.292 4.320 -0.005 0.000 0.215 318 A C 2.020 179.613 177.584 0.016 0.000 1.152 318 A CA 1.449 53.497 52.037 0.019 0.000 0.716 318 A CB -0.205 18.802 19.000 0.012 0.000 0.794 318 A HN 0.973 nan 8.150 nan 0.000 0.465 319 E N -1.331 118.877 120.200 0.013 0.000 2.473 319 E HA 0.076 4.423 4.350 -0.005 0.000 0.204 319 E C -0.604 175.997 176.600 0.002 0.000 0.994 319 E CA 0.461 56.864 56.400 0.005 0.000 0.945 319 E CB 0.265 29.964 29.700 -0.002 0.000 0.990 319 E HN 0.245 nan 8.360 nan 0.000 0.493 320 T N 3.607 118.164 114.554 0.007 0.000 3.011 320 T HA 0.353 4.700 4.350 -0.005 0.000 0.303 320 T C -2.868 171.847 174.700 0.025 0.000 0.997 320 T CA -1.419 60.680 62.100 -0.002 0.000 1.007 320 T CB 2.250 71.100 68.868 -0.030 0.000 1.017 320 T HN -0.008 nan 8.240 nan 0.000 0.443 321 P HA 0.290 nan 4.420 nan 0.000 0.274 321 P C -0.335 177.029 177.300 0.106 0.000 1.231 321 P CA -0.701 62.449 63.100 0.083 0.000 0.790 321 P CB 0.554 32.297 31.700 0.071 0.000 0.951 322 F N 3.925 123.903 119.950 0.047 0.000 2.602 322 F HA 0.126 4.650 4.527 -0.004 0.000 0.385 322 F C -1.651 174.186 175.800 0.062 0.000 1.063 322 F CA -1.189 56.850 58.000 0.065 0.000 1.233 322 F CB -0.414 38.650 39.000 0.106 0.000 1.067 322 F HN 0.253 nan 8.300 nan 0.000 0.564 323 P HA -0.030 nan 4.420 nan 0.000 0.266 323 P C -0.669 176.646 177.300 0.025 0.000 1.193 323 P CA 0.045 63.026 63.100 -0.200 0.000 0.770 323 P CB 0.305 31.796 31.700 -0.349 0.000 0.836 324 T N 3.739 118.327 114.554 0.057 0.000 2.754 324 T HA 0.210 4.558 4.350 -0.005 0.000 0.282 324 T C 0.333 175.073 174.700 0.066 0.000 0.923 324 T CA 0.243 62.417 62.100 0.123 0.000 1.164 324 T CB -0.769 68.147 68.868 0.080 0.000 0.873 324 T HN 0.150 nan 8.240 nan 0.000 0.537 325 L N 3.005 124.276 121.223 0.080 0.000 2.322 325 L HA 0.583 4.921 4.340 -0.005 0.000 0.269 325 L C 1.161 178.103 176.870 0.119 0.000 1.012 325 L CA -1.261 53.527 54.840 -0.086 0.000 0.815 325 L CB 1.551 43.263 42.059 -0.579 0.000 1.295 325 L HN 0.510 nan 8.230 nan 0.000 0.438 326 T N -2.400 112.218 114.554 0.106 0.000 2.882 326 T HA 0.350 4.697 4.350 -0.005 0.000 0.287 326 T C -0.006 174.855 174.700 0.267 0.000 1.014 326 T CA -0.560 61.644 62.100 0.174 0.000 1.049 326 T CB 1.183 70.119 68.868 0.113 0.000 1.001 326 T HN 0.501 nan 8.240 nan 0.000 0.525 327 T N 2.968 117.677 114.554 0.259 0.000 2.771 327 T HA 0.447 4.795 4.350 -0.005 0.000 0.281 327 T C 0.377 175.162 174.700 0.141 0.000 0.982 327 T CA -0.669 61.594 62.100 0.272 0.000 0.978 327 T CB 0.488 69.484 68.868 0.214 0.000 0.930 327 T HN 0.498 nan 8.240 nan 0.000 0.447 328 L N 5.634 126.923 121.223 0.111 0.000 2.483 328 L HA 0.239 4.577 4.340 -0.005 0.000 0.276 328 L C -1.444 175.434 176.870 0.014 0.000 1.213 328 L CA -1.601 53.235 54.840 -0.007 0.000 0.843 328 L CB 0.004 42.009 42.059 -0.089 0.000 1.107 328 L HN 0.383 nan 8.230 nan 0.000 0.487 329 P HA 0.234 nan 4.420 nan 0.000 0.274 329 P C 0.154 177.453 177.300 -0.002 0.000 1.246 329 P CA 0.256 63.355 63.100 -0.001 0.000 0.795 329 P CB 0.963 32.656 31.700 -0.010 0.000 1.006 330 G N 0.964 109.765 108.800 0.002 0.000 2.681 330 G HA2 -0.097 3.860 3.960 -0.005 0.000 0.220 330 G HA3 -0.097 3.860 3.960 -0.005 0.000 0.220 330 G C -2.692 172.210 174.900 0.005 0.000 1.353 330 G CA -0.508 44.593 45.100 0.001 0.000 0.872 330 G HN 0.696 nan 8.290 nan 0.000 0.557 331 P HA 0.339 nan 4.420 nan 0.000 0.274 331 P C -0.053 177.252 177.300 0.009 0.000 1.237 331 P CA -0.236 62.867 63.100 0.004 0.000 0.793 331 P CB 0.843 32.545 31.700 0.002 0.000 0.977 332 E N 0.296 120.502 120.200 0.010 0.000 2.414 332 E HA 0.145 4.492 4.350 -0.005 0.000 0.263 332 E C -0.522 176.087 176.600 0.014 0.000 1.000 332 E CA 0.070 56.479 56.400 0.015 0.000 0.914 332 E CB 0.388 30.093 29.700 0.010 0.000 0.948 332 E HN 0.412 nan 8.360 nan 0.000 0.444 333 T N 2.222 116.787 114.554 0.020 0.000 2.916 333 T HA 0.382 4.729 4.350 -0.005 0.000 0.292 333 T C -0.746 173.966 174.700 0.020 0.000 1.055 333 T CA -0.710 61.400 62.100 0.016 0.000 1.009 333 T CB 1.353 70.230 68.868 0.014 0.000 1.118 333 T HN 0.404 nan 8.240 nan 0.000 0.497 334 S N 1.542 117.251 115.700 0.016 0.000 2.592 334 S HA 0.452 4.919 4.470 -0.005 0.000 0.271 334 S C -0.072 174.540 174.600 0.020 0.000 1.326 334 S CA -0.768 57.442 58.200 0.016 0.000 1.024 334 S CB 1.057 64.264 63.200 0.012 0.000 0.921 334 S HN 0.630 nan 8.310 nan 0.000 0.527 335 V N 3.488 123.414 119.914 0.021 0.000 2.488 335 V HA 0.144 4.261 4.120 -0.005 0.000 0.277 335 V C 0.387 176.489 176.094 0.014 0.000 1.046 335 V CA -0.530 61.783 62.300 0.022 0.000 0.986 335 V CB 0.854 32.691 31.823 0.024 0.000 0.989 335 V HN 0.716 nan 8.190 nan 0.000 0.475 336 Q N 4.284 124.093 119.800 0.015 0.000 2.352 336 Q HA 0.218 4.556 4.340 -0.005 0.000 0.260 336 Q C 0.394 176.398 176.000 0.007 0.000 0.976 336 Q CA -0.133 55.676 55.803 0.010 0.000 0.881 336 Q CB 0.922 29.667 28.738 0.011 0.000 1.235 336 Q HN 0.826 nan 8.270 nan 0.000 0.419 337 R N 1.437 121.938 120.500 0.002 0.000 2.615 337 R HA 0.416 4.753 4.340 -0.005 0.000 0.270 337 R C -0.471 175.833 176.300 0.007 0.000 1.081 337 R CA -0.324 55.775 56.100 -0.001 0.000 1.154 337 R CB 0.380 30.676 30.300 -0.007 0.000 1.063 337 R HN 0.515 nan 8.270 nan 0.000 0.519 338 I N 2.887 123.465 120.570 0.013 0.000 2.388 338 I HA 0.271 4.438 4.170 -0.005 0.000 0.281 338 I C -2.149 173.977 176.117 0.016 0.000 1.046 338 I CA -2.703 58.613 61.300 0.026 0.000 1.187 338 I CB 1.685 39.730 38.000 0.075 0.000 1.351 338 I HN 0.447 nan 8.210 nan 0.000 0.472 339 P HA 0.137 nan 4.420 nan 0.000 0.267 339 P C -2.341 174.963 177.300 0.007 0.000 1.209 339 P CA -0.723 62.379 63.100 0.002 0.000 0.763 339 P CB -0.106 31.591 31.700 -0.005 0.000 0.816 340 P HA 0.448 nan 4.420 nan 0.000 0.283 340 P C -2.662 174.656 177.300 0.030 0.000 1.278 340 P CA -2.200 60.918 63.100 0.029 0.000 0.834 340 P CB -0.461 31.260 31.700 0.034 0.000 1.150 341 P HA 0.287 nan 4.420 nan 0.000 0.272 341 P C -2.377 174.948 177.300 0.042 0.000 1.240 341 P CA -1.231 61.900 63.100 0.052 0.000 0.791 341 P CB -1.444 30.304 31.700 0.080 0.000 0.978 342 P HA 0.085 nan 4.420 nan 0.000 0.264 342 P C 0.923 178.242 177.300 0.032 0.000 1.183 342 P CA 1.147 64.265 63.100 0.030 0.000 0.763 342 P CB 0.005 31.722 31.700 0.027 0.000 0.807 343 G N 0.919 109.735 108.800 0.027 0.000 2.175 343 G HA2 -0.123 3.834 3.960 -0.005 0.000 0.244 343 G HA3 -0.123 3.834 3.960 -0.005 0.000 0.244 343 G C 0.492 175.409 174.900 0.028 0.000 0.982 343 G CA 0.063 45.179 45.100 0.027 0.000 0.641 343 G HN 0.848 nan 8.290 nan 0.000 0.527 344 A N 0.000 122.838 122.820 0.030 0.000 2.254 344 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 344 A CA 0.000 52.054 52.037 0.029 0.000 0.836 344 A CB 0.000 19.020 19.000 0.034 0.000 0.831 344 A HN 0.000 nan 8.150 nan 0.000 0.486