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 2vcv_1_I DATA FIRST_RESID 4 DATA SEQUENCE KPKLHYFNGR GRMEPIRWLL AAAGVEFEEK FIGSAEDLGK LRNDGSLMFQ DATA SEQUENCE QVPMVEIDGM KLVQTRAILN YIASKYNLYG KDIKERALID MYTEGMADLN DATA SEQUENCE EMILLLPLCR PEEKDAKIAL IKEKTKSRYF PAFEKVLQSH GQDYLVGNKL DATA SEQUENCE SRADISLVEL LYYVEELDSS LISNFPLLKA LKTRISNLPT VKKFLQPGSP DATA SEQUENCE RKPPADAKAL EEARKIFRF 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.659 176.600 0.098 0.000 0.988 4 K CA 0.000 56.336 56.287 0.081 0.000 0.838 4 K CB 0.000 32.536 32.500 0.061 0.000 1.064 5 P HA 0.046 nan 4.420 nan 0.000 0.265 5 P C -1.264 176.099 177.300 0.106 0.000 1.193 5 P CA -0.062 63.109 63.100 0.119 0.000 0.765 5 P CB 0.468 32.244 31.700 0.126 0.000 0.823 6 K N 3.495 123.935 120.400 0.066 0.000 2.394 6 K HA 0.392 4.712 4.320 -0.000 0.000 0.260 6 K C -0.990 175.602 176.600 -0.013 0.000 0.967 6 K CA -0.478 55.815 56.287 0.010 0.000 0.855 6 K CB 0.452 32.949 32.500 -0.005 0.000 1.101 6 K HN 0.367 nan 8.250 nan 0.000 0.433 7 L N 4.926 126.100 121.223 -0.082 0.000 2.264 7 L HA 0.389 4.729 4.340 -0.000 0.000 0.289 7 L C -0.082 176.725 176.870 -0.106 0.000 1.044 7 L CA -0.874 53.931 54.840 -0.059 0.000 0.807 7 L CB 0.927 42.918 42.059 -0.113 0.000 1.192 7 L HN 0.536 nan 8.230 nan 0.000 0.425 8 H N 3.992 123.099 119.070 0.061 0.000 2.597 8 H HA 0.435 4.990 4.556 -0.000 0.000 0.303 8 H C -1.293 174.229 175.328 0.323 0.000 1.057 8 H CA -0.166 55.961 56.048 0.133 0.000 1.261 8 H CB 1.475 31.307 29.762 0.116 0.000 1.397 8 H HN 0.496 nan 8.280 nan 0.000 0.461 9 Y N 2.516 122.955 120.300 0.231 0.000 2.713 9 Y HA 0.117 4.667 4.550 -0.000 0.000 0.335 9 Y C -0.926 175.236 175.900 0.437 0.000 1.222 9 Y CA -1.785 56.506 58.100 0.318 0.000 1.061 9 Y CB 0.958 39.518 38.460 0.166 0.000 1.314 9 Y HN 0.446 nan 8.280 nan 0.000 0.453 10 F N 1.462 121.406 119.950 -0.010 0.000 2.485 10 F HA 0.329 4.856 4.527 -0.000 0.000 0.327 10 F C 0.365 176.311 175.800 0.244 0.000 1.203 10 F CA -0.603 57.457 58.000 0.101 0.000 1.295 10 F CB 0.369 39.398 39.000 0.048 0.000 1.191 10 F HN 0.445 nan 8.300 nan 0.000 0.588 11 N N 1.605 120.308 118.700 0.005 0.000 2.508 11 N HA 0.457 5.197 4.740 -0.000 0.000 0.253 11 N C -0.391 174.938 175.510 -0.302 0.000 1.145 11 N CA 0.513 53.266 53.050 -0.495 0.000 0.973 11 N CB -0.072 37.915 38.487 -0.834 0.000 1.305 11 N HN 1.104 nan 8.380 nan 0.000 0.506 12 G N 2.006 110.530 108.800 -0.461 0.000 2.325 12 G HA2 0.092 4.052 3.960 -0.000 0.000 0.297 12 G HA3 0.092 4.052 3.960 -0.000 0.000 0.297 12 G C 0.352 175.087 174.900 -0.275 0.000 1.448 12 G CA -0.665 44.234 45.100 -0.334 0.000 0.838 12 G HN 0.389 nan 8.290 nan 0.000 0.579 13 R N -0.160 120.340 120.500 0.000 0.000 2.082 13 R HA 0.308 4.648 4.340 -0.000 0.000 0.228 13 R C 2.333 178.717 176.300 0.140 0.000 1.140 13 R CA 2.804 58.954 56.100 0.084 0.000 0.920 13 R CB -0.973 29.375 30.300 0.081 0.000 0.828 13 R HN 1.860 nan 8.270 nan 0.000 0.430 14 G N -0.052 108.918 108.800 0.283 0.000 2.602 14 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.317 14 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.317 14 G C 0.398 175.385 174.900 0.145 0.000 1.327 14 G CA 0.866 46.212 45.100 0.409 0.000 0.971 14 G HN 0.463 nan 8.290 nan 0.000 0.540 15 R N -0.684 119.866 120.500 0.083 0.000 2.299 15 R HA 0.169 4.509 4.340 -0.000 0.000 0.197 15 R C 2.488 178.599 176.300 -0.315 0.000 0.971 15 R CA 1.097 57.130 56.100 -0.112 0.000 1.030 15 R CB -0.133 30.135 30.300 -0.054 0.000 0.932 15 R HN 0.430 nan 8.270 nan 0.000 0.477 16 M N 0.777 119.978 119.600 -0.665 0.000 2.447 16 M HA -0.022 4.458 4.480 -0.000 0.000 0.264 16 M C 1.716 177.900 176.300 -0.195 0.000 1.095 16 M CA 1.428 56.386 55.300 -0.569 0.000 1.125 16 M CB 0.196 32.265 32.600 -0.885 0.000 1.389 16 M HN -0.150 nan 8.290 nan 0.000 0.459 17 E N 0.425 120.597 120.200 -0.046 0.000 2.085 17 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 17 E C -0.979 175.764 176.600 0.238 0.000 0.994 17 E CA 1.732 58.239 56.400 0.178 0.000 0.801 17 E CB -1.173 28.707 29.700 0.300 0.000 0.743 17 E HN 0.350 nan 8.360 nan 0.000 0.453 18 P HA -0.079 nan 4.420 nan 0.000 0.220 18 P C 1.013 178.323 177.300 0.016 0.000 1.148 18 P CA 1.068 64.197 63.100 0.047 0.000 0.803 18 P CB 0.006 31.684 31.700 -0.037 0.000 0.782 19 I N -0.674 119.863 120.570 -0.055 0.000 2.226 19 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 19 I C 2.516 178.494 176.117 -0.232 0.000 1.100 19 I CA 1.472 62.689 61.300 -0.138 0.000 1.374 19 I CB -0.437 37.460 38.000 -0.173 0.000 1.057 19 I HN -0.127 nan 8.210 nan 0.000 0.413 20 R N -0.333 120.055 120.500 -0.187 0.000 2.081 20 R HA -0.197 4.143 4.340 -0.000 0.000 0.235 20 R C 2.141 178.235 176.300 -0.344 0.000 1.131 20 R CA 1.824 57.791 56.100 -0.221 0.000 0.960 20 R CB -0.493 29.907 30.300 0.166 0.000 0.856 20 R HN 0.344 nan 8.270 nan 0.000 0.436 21 W N 0.807 121.859 121.300 -0.413 0.000 2.338 21 W HA -0.172 4.488 4.660 0.000 0.000 0.304 21 W C 2.092 178.319 176.519 -0.486 0.000 1.212 21 W CA 0.843 57.804 57.345 -0.640 0.000 1.264 21 W CB -0.498 28.803 29.460 -0.265 0.000 1.142 21 W HN 0.073 nan 8.180 nan 0.000 0.512 22 L N -0.217 120.963 121.223 -0.072 0.000 2.027 22 L HA -0.107 4.233 4.340 -0.000 0.000 0.206 22 L C 2.125 178.896 176.870 -0.165 0.000 1.074 22 L CA 1.831 56.615 54.840 -0.093 0.000 0.745 22 L CB -1.070 40.943 42.059 -0.077 0.000 0.898 22 L HN -0.033 nan 8.230 nan 0.000 0.433 23 L N -0.830 120.268 121.223 -0.209 0.000 2.046 23 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 23 L C 2.657 179.453 176.870 -0.122 0.000 1.077 23 L CA 1.162 55.887 54.840 -0.191 0.000 0.747 23 L CB -0.897 41.039 42.059 -0.205 0.000 0.896 23 L HN 0.357 nan 8.230 nan 0.000 0.432 24 A N 0.087 122.815 122.820 -0.153 0.000 1.858 24 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 24 A C 2.515 179.964 177.584 -0.224 0.000 1.190 24 A CA 1.893 53.798 52.037 -0.221 0.000 0.617 24 A CB -0.840 17.752 19.000 -0.680 0.000 0.827 24 A HN 0.399 nan 8.150 nan 0.000 0.443 25 A N -0.334 122.336 122.820 -0.250 0.000 1.972 25 A HA 0.189 4.509 4.320 -0.000 0.000 0.219 25 A C 2.449 179.971 177.584 -0.104 0.000 1.169 25 A CA 1.949 53.908 52.037 -0.130 0.000 0.635 25 A CB -0.919 18.050 19.000 -0.051 0.000 0.810 25 A HN 1.098 nan 8.150 nan 0.000 0.446 26 A N -1.677 121.053 122.820 -0.150 0.000 1.972 26 A HA 0.303 4.623 4.320 -0.000 0.000 0.219 26 A C 1.982 179.463 177.584 -0.173 0.000 1.169 26 A CA 1.790 53.718 52.037 -0.181 0.000 0.635 26 A CB -0.881 17.899 19.000 -0.367 0.000 0.810 26 A HN 1.959 nan 8.150 nan 0.000 0.446 27 G N -2.494 106.208 108.800 -0.164 0.000 2.135 27 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.183 27 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.183 27 G C -0.061 174.757 174.900 -0.138 0.000 1.004 27 G CA -0.062 44.966 45.100 -0.120 0.000 0.677 27 G HN 0.847 nan 8.290 nan 0.000 0.512 28 V N 1.602 121.404 119.914 -0.186 0.000 2.383 28 V HA 0.344 4.464 4.120 -0.000 0.000 0.275 28 V C 0.719 176.805 176.094 -0.013 0.000 1.036 28 V CA -0.722 61.484 62.300 -0.157 0.000 0.889 28 V CB 1.402 33.012 31.823 -0.354 0.000 0.985 28 V HN 0.395 nan 8.190 nan 0.000 0.459 29 E N 5.090 125.269 120.200 -0.036 0.000 2.384 29 E HA 0.389 4.739 4.350 -0.000 0.000 0.266 29 E C -0.821 175.797 176.600 0.031 0.000 1.012 29 E CA 0.156 56.504 56.400 -0.087 0.000 0.901 29 E CB 0.767 30.420 29.700 -0.078 0.000 0.967 29 E HN 0.599 nan 8.360 nan 0.000 0.435 30 F N -0.797 119.126 119.950 -0.045 0.000 2.643 30 F HA 0.543 5.070 4.527 0.000 0.000 0.314 30 F C -0.429 175.341 175.800 -0.051 0.000 1.096 30 F CA -1.224 56.751 58.000 -0.041 0.000 0.953 30 F CB 1.117 40.091 39.000 -0.043 0.000 1.345 30 F HN 0.181 nan 8.300 nan 0.000 0.468 31 E N 0.380 120.696 120.200 0.193 0.000 2.249 31 E HA 0.512 4.862 4.350 -0.000 0.000 0.263 31 E C -1.362 175.263 176.600 0.043 0.000 0.950 31 E CA -1.100 55.327 56.400 0.044 0.000 0.827 31 E CB 2.418 32.104 29.700 -0.023 0.000 1.220 31 E HN 0.654 nan 8.360 nan 0.000 0.411 32 E N 1.081 121.188 120.200 -0.155 0.000 2.293 32 E HA 0.294 4.644 4.350 -0.000 0.000 0.270 32 E C -1.073 175.157 176.600 -0.617 0.000 0.879 32 E CA -0.690 55.454 56.400 -0.426 0.000 0.756 32 E CB 2.598 31.912 29.700 -0.644 0.000 1.208 32 E HN 0.157 nan 8.360 nan 0.000 0.428 33 K N 3.354 123.381 120.400 -0.622 0.000 2.507 33 K HA 0.303 4.623 4.320 -0.000 0.000 0.253 33 K C -1.437 174.996 176.600 -0.280 0.000 0.969 33 K CA -0.516 55.505 56.287 -0.443 0.000 0.908 33 K CB 0.474 32.731 32.500 -0.406 0.000 1.127 33 K HN 0.252 nan 8.250 nan 0.000 0.437 34 F N 4.944 124.916 119.950 0.036 0.000 2.424 34 F HA 0.306 4.833 4.527 -0.000 0.000 0.356 34 F C 0.544 176.393 175.800 0.082 0.000 1.110 34 F CA -0.694 57.351 58.000 0.074 0.000 1.161 34 F CB 0.487 39.528 39.000 0.068 0.000 1.115 34 F HN 0.323 nan 8.300 nan 0.000 0.507 35 I N 3.250 124.008 120.570 0.314 0.000 2.436 35 I HA 0.173 4.343 4.170 -0.000 0.000 0.289 35 I C 1.252 177.452 176.117 0.138 0.000 1.083 35 I CA 0.449 61.854 61.300 0.175 0.000 1.372 35 I CB 0.599 38.673 38.000 0.122 0.000 1.408 35 I HN 0.860 nan 8.210 nan 0.000 0.516 36 G N 3.998 112.845 108.800 0.077 0.000 3.062 36 G HA2 0.218 4.178 3.960 -0.000 0.000 0.228 36 G HA3 0.218 4.178 3.960 -0.000 0.000 0.228 36 G C 0.210 175.097 174.900 -0.021 0.000 1.094 36 G CA 0.319 45.446 45.100 0.044 0.000 0.782 36 G HN 0.612 nan 8.290 nan 0.000 0.541 37 S N -2.084 113.581 115.700 -0.059 0.000 2.596 37 S HA 0.625 5.095 4.470 -0.000 0.000 0.270 37 S C 0.914 175.431 174.600 -0.139 0.000 1.155 37 S CA 0.295 58.442 58.200 -0.089 0.000 0.827 37 S CB 1.317 64.487 63.200 -0.050 0.000 1.130 37 S HN 0.582 nan 8.310 nan 0.000 0.467 38 A N 0.468 123.205 122.820 -0.139 0.000 2.070 38 A HA 0.013 4.333 4.320 -0.000 0.000 0.220 38 A C 1.696 179.228 177.584 -0.086 0.000 1.159 38 A CA 1.840 53.796 52.037 -0.137 0.000 0.656 38 A CB -0.962 17.978 19.000 -0.101 0.000 0.800 38 A HN 0.831 nan 8.150 nan 0.000 0.453 39 E N 0.223 120.386 120.200 -0.061 0.000 2.158 39 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 39 E C 1.366 177.951 176.600 -0.025 0.000 0.982 39 E CA 0.985 57.364 56.400 -0.034 0.000 0.823 39 E CB -0.116 29.570 29.700 -0.023 0.000 0.766 39 E HN 0.525 nan 8.360 nan 0.000 0.468 40 D N -0.072 120.311 120.400 -0.028 0.000 2.144 40 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 40 D C 1.852 178.151 176.300 -0.003 0.000 0.978 40 D CA 0.528 54.527 54.000 -0.002 0.000 0.833 40 D CB -0.048 40.761 40.800 0.015 0.000 0.961 40 D HN 0.107 nan 8.370 nan 0.000 0.470 41 L N 1.099 122.291 121.223 -0.051 0.000 2.027 41 L HA 0.044 4.384 4.340 -0.000 0.000 0.206 41 L C 2.285 179.149 176.870 -0.009 0.000 1.074 41 L CA 1.976 56.790 54.840 -0.043 0.000 0.745 41 L CB -1.093 40.884 42.059 -0.137 0.000 0.898 41 L HN 0.041 nan 8.230 nan 0.000 0.433 42 G N -0.626 108.163 108.800 -0.019 0.000 2.469 42 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.220 42 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.220 42 G C 1.748 176.649 174.900 0.001 0.000 1.136 42 G CA 1.034 46.130 45.100 -0.005 0.000 0.759 42 G HN 0.424 nan 8.290 nan 0.000 0.562 43 K N 0.069 120.470 120.400 0.002 0.000 2.057 43 K HA 0.049 4.369 4.320 -0.000 0.000 0.207 43 K C 2.573 179.174 176.600 0.002 0.000 1.049 43 K CA 0.771 57.061 56.287 0.005 0.000 0.931 43 K CB -0.263 32.244 32.500 0.012 0.000 0.714 43 K HN 0.376 nan 8.250 nan 0.000 0.440 44 L N 0.397 121.623 121.223 0.005 0.000 2.083 44 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 44 L C 2.595 179.454 176.870 -0.017 0.000 1.083 44 L CA 1.321 56.152 54.840 -0.015 0.000 0.752 44 L CB -0.362 41.694 42.059 -0.004 0.000 0.899 44 L HN 0.165 nan 8.230 nan 0.000 0.433 45 R N -0.032 120.470 120.500 0.002 0.000 2.115 45 R HA -0.091 4.249 4.340 -0.000 0.000 0.226 45 R C 1.914 178.212 176.300 -0.003 0.000 1.100 45 R CA 1.498 57.602 56.100 0.006 0.000 0.980 45 R CB -0.362 29.952 30.300 0.023 0.000 0.875 45 R HN 0.535 nan 8.270 nan 0.000 0.445 46 N N 0.277 118.975 118.700 -0.003 0.000 2.250 46 N HA -0.088 4.652 4.740 -0.000 0.000 0.181 46 N C 0.567 176.070 175.510 -0.011 0.000 1.017 46 N CA 0.688 53.735 53.050 -0.005 0.000 0.866 46 N CB 0.117 38.603 38.487 -0.002 0.000 0.985 46 N HN 0.064 nan 8.380 nan 0.000 0.429 47 D N -0.374 120.016 120.400 -0.015 0.000 2.352 47 D HA 0.108 4.748 4.640 -0.000 0.000 0.232 47 D C 0.926 177.207 176.300 -0.031 0.000 1.055 47 D CA 0.313 54.301 54.000 -0.020 0.000 0.891 47 D CB -0.183 40.606 40.800 -0.018 0.000 0.897 47 D HN 0.332 nan 8.370 nan 0.000 0.529 48 G N -0.094 108.685 108.800 -0.035 0.000 2.147 48 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.244 48 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.244 48 G C 1.277 176.137 174.900 -0.066 0.000 1.005 48 G CA 0.629 45.701 45.100 -0.046 0.000 0.713 48 G HN 0.329 nan 8.290 nan 0.000 0.515 49 S N -0.780 114.876 115.700 -0.073 0.000 2.496 49 S HA 0.270 4.740 4.470 -0.000 0.000 0.224 49 S C 0.922 175.457 174.600 -0.109 0.000 0.996 49 S CA 0.553 58.691 58.200 -0.103 0.000 0.927 49 S CB 0.138 63.252 63.200 -0.143 0.000 0.774 49 S HN 0.545 nan 8.310 nan 0.000 0.524 50 L N 1.560 122.733 121.223 -0.083 0.000 2.318 50 L HA 0.445 4.785 4.340 -0.000 0.000 0.277 50 L C 0.968 177.766 176.870 -0.118 0.000 1.008 50 L CA -0.268 54.531 54.840 -0.068 0.000 0.846 50 L CB 0.990 43.050 42.059 0.002 0.000 1.220 50 L HN 0.085 nan 8.230 nan 0.000 0.423 51 M N 2.474 121.930 119.600 -0.240 0.000 2.082 51 M HA -0.173 4.307 4.480 -0.000 0.000 0.258 51 M C 0.366 176.331 176.300 -0.558 0.000 1.069 51 M CA 2.367 57.369 55.300 -0.497 0.000 1.102 51 M CB 0.121 32.241 32.600 -0.800 0.000 1.336 51 M HN 0.495 nan 8.290 nan 0.000 0.404 52 F N 1.236 121.198 119.950 0.019 0.000 2.837 52 F HA 0.234 4.761 4.527 0.000 0.000 0.298 52 F C 0.752 176.576 175.800 0.040 0.000 1.161 52 F CA -0.327 57.689 58.000 0.026 0.000 1.353 52 F CB -0.737 38.278 39.000 0.025 0.000 0.951 52 F HN 0.395 nan 8.300 nan 0.000 0.508 53 Q N -0.831 119.042 119.800 0.121 0.000 2.461 53 Q HA -0.309 4.031 4.340 -0.000 0.000 0.264 53 Q C -0.910 175.181 176.000 0.152 0.000 1.085 53 Q CA 1.085 56.953 55.803 0.108 0.000 1.006 53 Q CB -2.335 26.461 28.738 0.097 0.000 1.437 53 Q HN 0.602 nan 8.270 nan 0.000 0.514 54 Q N 0.154 120.061 119.800 0.178 0.000 2.433 54 Q HA 0.784 5.124 4.340 -0.000 0.000 0.279 54 Q C -0.228 175.905 176.000 0.221 0.000 1.105 54 Q CA -0.434 55.498 55.803 0.213 0.000 0.815 54 Q CB 2.691 31.548 28.738 0.199 0.000 1.403 54 Q HN 0.314 nan 8.270 nan 0.000 0.435 55 V N -2.133 117.964 119.914 0.305 0.000 2.994 55 V HA 0.667 4.787 4.120 -0.000 0.000 0.318 55 V C -2.557 173.754 176.094 0.361 0.000 1.085 55 V CA -2.738 59.776 62.300 0.356 0.000 0.998 55 V CB 0.788 32.921 31.823 0.515 0.000 1.063 55 V HN 0.586 nan 8.190 nan 0.000 0.447 56 P HA 0.167 nan 4.420 nan 0.000 0.264 56 P C -0.618 176.770 177.300 0.148 0.000 1.183 56 P CA 0.369 63.562 63.100 0.155 0.000 0.763 56 P CB 0.157 31.811 31.700 -0.077 0.000 0.807 57 M N 3.702 123.404 119.600 0.170 0.000 2.393 57 M HA 0.397 4.877 4.480 -0.000 0.000 0.299 57 M C -1.876 174.507 176.300 0.138 0.000 1.103 57 M CA -0.877 54.484 55.300 0.101 0.000 0.910 57 M CB 2.287 34.905 32.600 0.030 0.000 1.659 57 M HN -0.014 nan 8.290 nan 0.000 0.445 58 V N 4.392 124.353 119.914 0.078 0.000 2.483 58 V HA 0.357 4.477 4.120 -0.000 0.000 0.297 58 V C -0.495 175.637 176.094 0.063 0.000 1.027 58 V CA -0.729 61.622 62.300 0.085 0.000 0.855 58 V CB 2.063 33.897 31.823 0.018 0.000 0.995 58 V HN 0.788 nan 8.190 nan 0.000 0.424 59 E N 5.234 125.502 120.200 0.114 0.000 2.105 59 E HA 0.525 4.875 4.350 -0.000 0.000 0.285 59 E C -0.710 175.921 176.600 0.053 0.000 1.055 59 E CA -0.007 56.435 56.400 0.071 0.000 0.843 59 E CB 1.657 31.429 29.700 0.120 0.000 1.067 59 E HN 0.543 nan 8.360 nan 0.000 0.398 60 I N 2.642 123.220 120.570 0.015 0.000 2.644 60 I HA 0.091 4.261 4.170 -0.000 0.000 0.291 60 I C -1.166 174.955 176.117 0.005 0.000 1.180 60 I CA -0.507 60.819 61.300 0.044 0.000 1.040 60 I CB 1.537 39.595 38.000 0.096 0.000 1.255 60 I HN 0.371 nan 8.210 nan 0.000 0.422 61 D N 5.753 126.190 120.400 0.063 0.000 2.701 61 D HA -0.193 4.447 4.640 -0.000 0.000 0.235 61 D C 0.941 177.239 176.300 -0.002 0.000 1.155 61 D CA 1.797 55.831 54.000 0.056 0.000 0.649 61 D CB -1.175 39.706 40.800 0.135 0.000 1.050 61 D HN 1.242 nan 8.370 nan 0.000 0.425 62 G N -1.503 107.293 108.800 -0.007 0.000 2.148 62 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.254 62 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.254 62 G C 0.317 175.187 174.900 -0.049 0.000 0.981 62 G CA 0.672 45.760 45.100 -0.020 0.000 0.670 62 G HN 0.459 nan 8.290 nan 0.000 0.528 63 M N -0.687 118.865 119.600 -0.080 0.000 2.578 63 M HA 0.521 5.001 4.480 -0.000 0.000 0.321 63 M C 0.013 176.261 176.300 -0.085 0.000 1.182 63 M CA -0.617 54.618 55.300 -0.108 0.000 0.965 63 M CB 2.031 34.516 32.600 -0.191 0.000 1.694 63 M HN -0.029 nan 8.290 nan 0.000 0.461 64 K N 2.742 123.091 120.400 -0.086 0.000 2.419 64 K HA 0.506 4.826 4.320 -0.000 0.000 0.244 64 K C -1.322 175.227 176.600 -0.086 0.000 1.045 64 K CA -0.169 56.071 56.287 -0.079 0.000 1.004 64 K CB 0.696 33.143 32.500 -0.089 0.000 1.376 64 K HN 0.563 nan 8.250 nan 0.000 0.460 65 L N 4.142 125.319 121.223 -0.076 0.000 2.265 65 L HA 0.335 4.675 4.340 -0.000 0.000 0.288 65 L C 0.252 177.109 176.870 -0.021 0.000 1.058 65 L CA -0.792 54.008 54.840 -0.067 0.000 0.809 65 L CB 1.037 43.040 42.059 -0.093 0.000 1.179 65 L HN 0.297 nan 8.230 nan 0.000 0.429 66 V N 1.072 120.987 119.914 0.000 0.000 3.177 66 V HA 0.614 4.734 4.120 -0.000 0.000 0.319 66 V C -0.841 175.310 176.094 0.095 0.000 1.125 66 V CA -0.752 61.582 62.300 0.057 0.000 1.029 66 V CB 1.737 33.606 31.823 0.077 0.000 1.119 66 V HN 0.821 nan 8.190 nan 0.000 0.452 67 Q N 0.058 119.928 119.800 0.116 0.000 2.698 67 Q HA -0.131 4.209 4.340 -0.000 0.000 0.196 67 Q C 0.863 176.891 176.000 0.046 0.000 1.408 67 Q CA 0.845 56.705 55.803 0.095 0.000 0.519 67 Q CB -1.689 27.123 28.738 0.124 0.000 0.672 67 Q HN 1.181 nan 8.270 nan 0.000 0.319 68 T N 2.099 116.665 114.554 0.019 0.000 2.624 68 T HA -0.242 4.108 4.350 -0.000 0.000 0.268 68 T C 1.712 176.410 174.700 -0.004 0.000 1.041 68 T CA 1.952 64.045 62.100 -0.012 0.000 1.159 68 T CB -0.001 68.847 68.868 -0.033 0.000 0.863 68 T HN 0.446 nan 8.240 nan 0.000 0.434 69 R N 1.017 121.521 120.500 0.007 0.000 2.096 69 R HA 0.031 4.371 4.340 -0.000 0.000 0.235 69 R C 2.869 179.189 176.300 0.034 0.000 1.127 69 R CA 1.245 57.352 56.100 0.012 0.000 0.968 69 R CB -0.600 29.712 30.300 0.019 0.000 0.861 69 R HN 0.417 nan 8.270 nan 0.000 0.440 70 A N 1.643 124.493 122.820 0.051 0.000 1.877 70 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 70 A C 2.207 179.840 177.584 0.081 0.000 1.186 70 A CA 1.296 53.377 52.037 0.072 0.000 0.620 70 A CB -0.508 18.533 19.000 0.068 0.000 0.822 70 A HN 0.173 nan 8.150 nan 0.000 0.443 71 I N -0.508 120.094 120.570 0.053 0.000 2.226 71 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 71 I C 2.401 178.565 176.117 0.078 0.000 1.100 71 I CA 1.148 62.484 61.300 0.060 0.000 1.374 71 I CB -0.352 37.657 38.000 0.014 0.000 1.057 71 I HN 0.280 nan 8.210 nan 0.000 0.413 72 L N 0.333 121.569 121.223 0.022 0.000 2.056 72 L HA -0.190 4.150 4.340 -0.000 0.000 0.207 72 L C 2.325 179.172 176.870 -0.038 0.000 1.078 72 L CA 1.163 55.990 54.840 -0.022 0.000 0.749 72 L CB -0.716 41.303 42.059 -0.066 0.000 0.901 72 L HN 0.277 nan 8.230 nan 0.000 0.433 73 N N -0.490 118.206 118.700 -0.006 0.000 2.104 73 N HA -0.266 4.474 4.740 -0.000 0.000 0.190 73 N C 1.709 177.297 175.510 0.130 0.000 1.024 73 N CA 1.445 54.512 53.050 0.029 0.000 0.853 73 N CB -0.535 38.053 38.487 0.168 0.000 1.008 73 N HN 0.315 nan 8.380 nan 0.000 0.424 74 Y N 1.219 121.545 120.300 0.044 0.000 2.145 74 Y HA -0.056 4.494 4.550 -0.000 0.000 0.286 74 Y C 2.134 178.059 175.900 0.042 0.000 1.145 74 Y CA 1.336 59.463 58.100 0.044 0.000 1.148 74 Y CB -0.362 38.116 38.460 0.029 0.000 0.981 74 Y HN -0.010 nan 8.280 nan 0.000 0.507 75 I N -0.072 120.556 120.570 0.097 0.000 2.226 75 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 75 I C 2.666 178.830 176.117 0.079 0.000 1.100 75 I CA 1.153 62.525 61.300 0.120 0.000 1.374 75 I CB -0.760 37.337 38.000 0.161 0.000 1.057 75 I HN 0.314 nan 8.210 nan 0.000 0.413 76 A N 0.237 123.047 122.820 -0.016 0.000 1.883 76 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 76 A C 2.501 180.106 177.584 0.034 0.000 1.186 76 A CA 2.388 54.392 52.037 -0.054 0.000 0.624 76 A CB -0.856 17.950 19.000 -0.324 0.000 0.822 76 A HN 0.392 nan 8.150 nan 0.000 0.444 77 S N -0.535 115.209 115.700 0.073 0.000 2.356 77 S HA -0.171 4.299 4.470 -0.000 0.000 0.223 77 S C 2.019 176.518 174.600 -0.168 0.000 1.032 77 S CA 1.621 59.842 58.200 0.035 0.000 1.005 77 S CB -0.290 62.923 63.200 0.021 0.000 0.867 77 S HN 0.662 nan 8.310 nan 0.000 0.449 78 K N 0.153 120.319 120.400 -0.389 0.000 2.063 78 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 78 K C 0.670 176.916 176.600 -0.590 0.000 1.048 78 K CA 1.377 57.282 56.287 -0.637 0.000 0.928 78 K CB -0.146 31.731 32.500 -1.038 0.000 0.713 78 K HN 0.416 nan 8.250 nan 0.000 0.442 79 Y N 0.633 120.864 120.300 -0.116 0.000 2.625 79 Y HA 0.250 4.800 4.550 -0.000 0.000 0.285 79 Y C -0.463 175.402 175.900 -0.058 0.000 1.168 79 Y CA -0.251 57.804 58.100 -0.075 0.000 1.250 79 Y CB -0.396 38.025 38.460 -0.065 0.000 1.130 79 Y HN 0.188 nan 8.280 nan 0.000 0.526 80 N N 0.375 119.087 118.700 0.020 0.000 2.758 80 N HA -0.214 4.526 4.740 -0.000 0.000 0.248 80 N C -0.501 175.026 175.510 0.028 0.000 1.076 80 N CA 0.295 53.354 53.050 0.015 0.000 0.696 80 N CB -1.426 37.059 38.487 -0.003 0.000 0.979 80 N HN 0.351 nan 8.380 nan 0.000 0.550 81 L N -0.285 120.967 121.223 0.049 0.000 3.141 81 L HA 0.231 4.571 4.340 -0.000 0.000 0.267 81 L C 0.025 176.930 176.870 0.058 0.000 1.281 81 L CA -0.134 54.720 54.840 0.023 0.000 1.037 81 L CB 0.200 42.257 42.059 -0.003 0.000 1.407 81 L HN 0.256 nan 8.230 nan 0.000 0.566 82 Y N 0.758 121.036 120.300 -0.037 0.000 2.715 82 Y HA 0.496 5.045 4.550 -0.000 0.000 0.255 82 Y C 1.034 176.909 175.900 -0.041 0.000 1.139 82 Y CA -0.539 57.539 58.100 -0.036 0.000 1.151 82 Y CB 0.261 38.697 38.460 -0.039 0.000 1.201 82 Y HN 0.227 nan 8.280 nan 0.000 0.556 83 G N 1.849 110.723 108.800 0.122 0.000 2.698 83 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.233 83 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.233 83 G C 0.713 175.608 174.900 -0.007 0.000 1.352 83 G CA 0.202 45.324 45.100 0.038 0.000 0.879 83 G HN 0.463 nan 8.290 nan 0.000 0.567 84 K N -0.419 119.964 120.400 -0.030 0.000 2.380 84 K HA 0.473 4.793 4.320 -0.000 0.000 0.198 84 K C 0.260 176.825 176.600 -0.059 0.000 1.070 84 K CA 0.972 57.234 56.287 -0.042 0.000 1.040 84 K CB 0.610 33.090 32.500 -0.032 0.000 0.903 84 K HN 0.870 nan 8.250 nan 0.000 0.549 85 D N -0.836 119.521 120.400 -0.072 0.000 2.692 85 D HA 0.069 4.709 4.640 -0.000 0.000 0.303 85 D C 0.531 176.768 176.300 -0.105 0.000 1.278 85 D CA -0.851 53.101 54.000 -0.080 0.000 0.852 85 D CB 0.309 41.076 40.800 -0.054 0.000 1.375 85 D HN -0.068 nan 8.370 nan 0.000 0.453 86 I N 0.005 120.516 120.570 -0.098 0.000 2.194 86 I HA -0.285 3.885 4.170 -0.000 0.000 0.246 86 I C 1.615 177.683 176.117 -0.081 0.000 1.093 86 I CA 1.403 62.642 61.300 -0.101 0.000 1.355 86 I CB 0.010 37.964 38.000 -0.076 0.000 1.046 86 I HN 0.332 nan 8.210 nan 0.000 0.413 87 K N 0.263 120.628 120.400 -0.059 0.000 2.103 87 K HA -0.151 4.169 4.320 -0.000 0.000 0.204 87 K C 1.935 178.504 176.600 -0.052 0.000 1.052 87 K CA 1.359 57.618 56.287 -0.045 0.000 0.945 87 K CB -0.099 32.385 32.500 -0.028 0.000 0.722 87 K HN 0.492 nan 8.250 nan 0.000 0.443 88 E N 0.491 120.660 120.200 -0.052 0.000 2.152 88 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 88 E C 2.053 178.625 176.600 -0.048 0.000 0.983 88 E CA 0.667 57.040 56.400 -0.045 0.000 0.818 88 E CB 0.096 29.781 29.700 -0.025 0.000 0.758 88 E HN 0.218 nan 8.360 nan 0.000 0.467 89 R N 0.530 120.980 120.500 -0.083 0.000 2.096 89 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 89 R C 2.395 178.681 176.300 -0.022 0.000 1.127 89 R CA 1.001 57.050 56.100 -0.085 0.000 0.968 89 R CB -0.285 29.811 30.300 -0.339 0.000 0.861 89 R HN 0.079 nan 8.270 nan 0.000 0.440 90 A N 1.447 124.231 122.820 -0.059 0.000 1.908 90 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 90 A C 2.190 179.708 177.584 -0.109 0.000 1.181 90 A CA 1.245 53.250 52.037 -0.053 0.000 0.627 90 A CB -0.567 18.405 19.000 -0.047 0.000 0.818 90 A HN 0.176 nan 8.150 nan 0.000 0.445 91 L N -0.821 120.287 121.223 -0.193 0.000 2.017 91 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 91 L C 2.552 179.023 176.870 -0.665 0.000 1.073 91 L CA 1.442 55.986 54.840 -0.493 0.000 0.745 91 L CB -0.540 41.261 42.059 -0.430 0.000 0.894 91 L HN 0.381 nan 8.230 nan 0.000 0.432 92 I N -0.163 120.245 120.570 -0.270 0.000 2.208 92 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 92 I C 2.113 178.236 176.117 0.011 0.000 1.097 92 I CA 1.267 62.523 61.300 -0.074 0.000 1.363 92 I CB -0.397 37.668 38.000 0.108 0.000 1.051 92 I HN 0.264 nan 8.210 nan 0.000 0.413 93 D N 0.371 120.805 120.400 0.057 0.000 2.097 93 D HA -0.220 4.420 4.640 -0.000 0.000 0.195 93 D C 2.113 178.460 176.300 0.078 0.000 0.989 93 D CA 1.319 55.373 54.000 0.088 0.000 0.827 93 D CB -0.227 40.636 40.800 0.104 0.000 0.966 93 D HN 0.286 nan 8.370 nan 0.000 0.456 94 M N -0.506 119.117 119.600 0.039 0.000 2.086 94 M HA -0.221 4.259 4.480 -0.000 0.000 0.261 94 M C 1.766 178.246 176.300 0.300 0.000 1.067 94 M CA 1.337 56.708 55.300 0.118 0.000 1.116 94 M CB -0.045 32.601 32.600 0.077 0.000 1.348 94 M HN -0.020 nan 8.290 nan 0.000 0.407 95 Y N 0.538 120.958 120.300 0.200 0.000 2.114 95 Y HA -0.196 4.354 4.550 -0.000 0.000 0.284 95 Y C 3.038 179.100 175.900 0.269 0.000 1.143 95 Y CA 1.910 60.217 58.100 0.344 0.000 1.135 95 Y CB -1.967 36.671 38.460 0.296 0.000 0.980 95 Y HN 0.455 nan 8.280 nan 0.000 0.499 96 T N -2.121 112.596 114.554 0.271 0.000 2.867 96 T HA -0.107 4.243 4.350 -0.000 0.000 0.268 96 T C 1.589 176.355 174.700 0.110 0.000 1.057 96 T CA 1.237 63.407 62.100 0.117 0.000 1.136 96 T CB -0.140 68.741 68.868 0.020 0.000 0.874 96 T HN 0.169 nan 8.240 nan 0.000 0.466 97 E N 1.478 121.759 120.200 0.136 0.000 2.110 97 E HA -0.016 4.334 4.350 -0.000 0.000 0.193 97 E C 2.534 179.221 176.600 0.146 0.000 0.988 97 E CA 1.291 57.759 56.400 0.114 0.000 0.804 97 E CB -0.964 28.798 29.700 0.104 0.000 0.745 97 E HN 0.700 nan 8.360 nan 0.000 0.458 98 G N 0.948 109.894 108.800 0.244 0.000 2.418 98 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 98 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 98 G C 1.706 176.717 174.900 0.185 0.000 1.158 98 G CA 0.981 46.271 45.100 0.317 0.000 0.771 98 G HN 0.162 nan 8.290 nan 0.000 0.545 99 M N 0.821 120.550 119.600 0.215 0.000 2.086 99 M HA -0.003 4.477 4.480 -0.000 0.000 0.261 99 M C 3.068 179.325 176.300 -0.072 0.000 1.067 99 M CA 1.482 56.797 55.300 0.026 0.000 1.116 99 M CB -0.272 32.297 32.600 -0.051 0.000 1.348 99 M HN 0.295 nan 8.290 nan 0.000 0.407 100 A N 0.377 123.181 122.820 -0.027 0.000 1.940 100 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 100 A C 1.687 179.238 177.584 -0.055 0.000 1.176 100 A CA 2.120 54.135 52.037 -0.036 0.000 0.631 100 A CB -0.805 18.189 19.000 -0.012 0.000 0.814 100 A HN 0.396 nan 8.150 nan 0.000 0.446 101 D N -0.453 119.916 120.400 -0.051 0.000 2.106 101 D HA -0.161 4.479 4.640 -0.000 0.000 0.191 101 D C 1.827 178.025 176.300 -0.171 0.000 0.997 101 D CA 1.481 55.446 54.000 -0.058 0.000 0.834 101 D CB -0.475 40.350 40.800 0.042 0.000 0.956 101 D HN 0.342 nan 8.370 nan 0.000 0.448 102 L N 1.035 122.005 121.223 -0.422 0.000 2.046 102 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 102 L C 1.776 178.533 176.870 -0.189 0.000 1.077 102 L CA 1.698 56.267 54.840 -0.453 0.000 0.747 102 L CB -0.926 40.678 42.059 -0.759 0.000 0.896 102 L HN -0.040 nan 8.230 nan 0.000 0.432 103 N N -0.614 118.009 118.700 -0.128 0.000 2.094 103 N HA -0.294 4.446 4.740 -0.000 0.000 0.191 103 N C 1.883 177.369 175.510 -0.040 0.000 1.023 103 N CA 1.545 54.574 53.050 -0.036 0.000 0.857 103 N CB -0.115 38.367 38.487 -0.009 0.000 1.013 103 N HN 0.444 nan 8.380 nan 0.000 0.426 104 E N -0.112 120.057 120.200 -0.052 0.000 2.106 104 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 104 E C 1.913 178.487 176.600 -0.042 0.000 0.984 104 E CA 1.247 57.621 56.400 -0.043 0.000 0.806 104 E CB -0.114 29.564 29.700 -0.037 0.000 0.750 104 E HN 0.476 nan 8.360 nan 0.000 0.458 105 M N -0.404 119.169 119.600 -0.044 0.000 2.067 105 M HA -0.148 4.332 4.480 -0.000 0.000 0.260 105 M C 2.214 178.493 176.300 -0.035 0.000 1.069 105 M CA 1.518 56.798 55.300 -0.033 0.000 1.117 105 M CB -0.374 32.208 32.600 -0.030 0.000 1.334 105 M HN 0.143 nan 8.290 nan 0.000 0.407 106 I N 0.044 120.590 120.570 -0.041 0.000 2.226 106 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 106 I C 2.443 178.524 176.117 -0.061 0.000 1.100 106 I CA 0.835 62.110 61.300 -0.042 0.000 1.374 106 I CB -0.441 37.543 38.000 -0.027 0.000 1.057 106 I HN 0.265 nan 8.210 nan 0.000 0.413 107 L N 0.793 121.976 121.223 -0.066 0.000 2.042 107 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 107 L C 2.067 178.905 176.870 -0.054 0.000 1.076 107 L CA 1.962 56.760 54.840 -0.070 0.000 0.749 107 L CB -0.366 41.660 42.059 -0.056 0.000 0.893 107 L HN 0.167 nan 8.230 nan 0.000 0.432 108 L N -1.333 119.861 121.223 -0.048 0.000 2.558 108 L HA -0.021 4.319 4.340 -0.000 0.000 0.225 108 L C 2.139 178.995 176.870 -0.024 0.000 1.128 108 L CA -0.310 54.503 54.840 -0.045 0.000 0.868 108 L CB -0.302 41.730 42.059 -0.046 0.000 1.006 108 L HN 0.290 nan 8.230 nan 0.000 0.454 109 L N 1.746 122.956 121.223 -0.021 0.000 2.021 109 L HA -0.150 4.190 4.340 -0.000 0.000 0.215 109 L C -0.370 176.502 176.870 0.003 0.000 1.074 109 L CA 2.336 57.170 54.840 -0.009 0.000 0.760 109 L CB -1.527 40.525 42.059 -0.011 0.000 0.889 109 L HN 0.124 nan 8.230 nan 0.000 0.433 110 P HA -0.147 nan 4.420 nan 0.000 0.223 110 P C 1.813 179.138 177.300 0.042 0.000 1.144 110 P CA 1.174 64.290 63.100 0.027 0.000 0.783 110 P CB -0.035 31.688 31.700 0.038 0.000 0.771 111 L N -2.433 118.811 121.223 0.035 0.000 2.418 111 L HA 0.020 4.360 4.340 -0.000 0.000 0.218 111 L C 0.792 177.684 176.870 0.036 0.000 1.125 111 L CA -0.015 54.855 54.840 0.051 0.000 0.835 111 L CB -0.735 41.346 42.059 0.036 0.000 0.953 111 L HN -0.086 nan 8.230 nan 0.000 0.454 112 C N 1.591 120.904 119.300 0.022 0.000 2.596 112 C HA 0.064 4.524 4.460 -0.000 0.000 0.414 112 C C 1.336 176.337 174.990 0.019 0.000 1.396 112 C CA -0.733 58.295 59.018 0.017 0.000 1.698 112 C CB -0.693 27.053 27.740 0.011 0.000 2.572 112 C HN 0.343 nan 8.230 nan 0.000 0.604 113 R N 3.604 124.114 120.500 0.016 0.000 2.734 113 R HA 0.072 4.412 4.340 -0.000 0.000 0.266 113 R C -1.432 174.875 176.300 0.011 0.000 1.044 113 R CA -0.667 55.441 56.100 0.014 0.000 1.128 113 R CB 0.021 30.328 30.300 0.012 0.000 1.010 113 R HN 0.502 nan 8.270 nan 0.000 0.461 114 P HA -0.232 nan 4.420 nan 0.000 0.217 114 P C 0.371 177.676 177.300 0.008 0.000 1.148 114 P CA 1.467 64.573 63.100 0.009 0.000 0.828 114 P CB 0.097 31.801 31.700 0.007 0.000 0.783 115 E N 0.374 120.578 120.200 0.007 0.000 2.204 115 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 115 E C 1.627 178.231 176.600 0.006 0.000 0.990 115 E CA 1.106 57.510 56.400 0.006 0.000 0.821 115 E CB -0.664 29.040 29.700 0.006 0.000 0.750 115 E HN 0.531 nan 8.360 nan 0.000 0.477 116 E N 1.021 121.225 120.200 0.007 0.000 2.490 116 E HA 0.088 4.438 4.350 -0.000 0.000 0.209 116 E C 1.802 178.406 176.600 0.007 0.000 0.971 116 E CA -0.297 56.107 56.400 0.007 0.000 0.988 116 E CB 0.062 29.766 29.700 0.007 0.000 1.029 116 E HN 0.031 nan 8.360 nan 0.000 0.496 117 K N 1.260 121.665 120.400 0.008 0.000 2.032 117 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 117 K C 1.333 177.937 176.600 0.007 0.000 1.048 117 K CA 2.052 58.343 56.287 0.007 0.000 0.927 117 K CB 0.035 32.541 32.500 0.009 0.000 0.712 117 K HN 0.034 nan 8.250 nan 0.000 0.441 118 D N 0.125 120.529 120.400 0.007 0.000 2.117 118 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 118 D C 1.747 178.051 176.300 0.006 0.000 0.987 118 D CA 1.359 55.363 54.000 0.007 0.000 0.829 118 D CB -0.231 40.573 40.800 0.007 0.000 0.961 118 D HN 0.341 nan 8.370 nan 0.000 0.460 119 A N 0.693 123.516 122.820 0.005 0.000 1.902 119 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 119 A C 2.106 179.693 177.584 0.004 0.000 1.181 119 A CA 1.877 53.916 52.037 0.005 0.000 0.623 119 A CB -0.356 18.647 19.000 0.004 0.000 0.818 119 A HN 0.071 nan 8.150 nan 0.000 0.443 120 K N 0.137 120.540 120.400 0.004 0.000 2.097 120 K HA 0.044 4.364 4.320 -0.000 0.000 0.205 120 K C 1.579 178.180 176.600 0.002 0.000 1.050 120 K CA 1.303 57.592 56.287 0.003 0.000 0.938 120 K CB -0.538 31.964 32.500 0.002 0.000 0.718 120 K HN 0.514 nan 8.250 nan 0.000 0.442 121 I N 0.315 120.887 120.570 0.003 0.000 2.179 121 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 121 I C 2.218 178.336 176.117 0.002 0.000 1.088 121 I CA 1.389 62.691 61.300 0.003 0.000 1.357 121 I CB -0.403 37.600 38.000 0.006 0.000 1.051 121 I HN 0.210 nan 8.210 nan 0.000 0.409 122 A N 0.452 123.274 122.820 0.003 0.000 1.933 122 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 122 A C 2.249 179.834 177.584 0.002 0.000 1.175 122 A CA 1.585 53.623 52.037 0.003 0.000 0.628 122 A CB -0.777 18.226 19.000 0.004 0.000 0.814 122 A HN 0.407 nan 8.150 nan 0.000 0.444 123 L N -0.011 121.214 121.223 0.003 0.000 2.056 123 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 123 L C 2.224 179.099 176.870 0.009 0.000 1.078 123 L CA 1.721 56.565 54.840 0.006 0.000 0.749 123 L CB -0.407 41.658 42.059 0.009 0.000 0.901 123 L HN 0.437 nan 8.230 nan 0.000 0.433 124 I N -0.478 120.093 120.570 0.002 0.000 2.163 124 I HA -0.349 3.821 4.170 -0.000 0.000 0.243 124 I C 2.467 178.568 176.117 -0.027 0.000 1.085 124 I CA 1.578 62.873 61.300 -0.008 0.000 1.347 124 I CB -0.495 37.494 38.000 -0.018 0.000 1.044 124 I HN 0.263 nan 8.210 nan 0.000 0.408 125 K N 0.309 120.694 120.400 -0.024 0.000 2.009 125 K HA -0.244 4.076 4.320 -0.000 0.000 0.210 125 K C 2.167 178.751 176.600 -0.028 0.000 1.049 125 K CA 1.486 57.754 56.287 -0.031 0.000 0.929 125 K CB -0.328 32.167 32.500 -0.008 0.000 0.714 125 K HN 0.293 nan 8.250 nan 0.000 0.440 126 E N 1.581 121.775 120.200 -0.010 0.000 2.038 126 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 126 E C 1.863 178.453 176.600 -0.015 0.000 1.000 126 E CA 1.519 57.916 56.400 -0.006 0.000 0.803 126 E CB 0.158 29.856 29.700 -0.004 0.000 0.750 126 E HN 0.115 nan 8.360 nan 0.000 0.448 127 K N -0.106 120.292 120.400 -0.004 0.000 2.057 127 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 127 K C 2.305 178.921 176.600 0.027 0.000 1.050 127 K CA 1.326 57.619 56.287 0.010 0.000 0.935 127 K CB -0.739 31.832 32.500 0.117 0.000 0.715 127 K HN 0.176 nan 8.250 nan 0.000 0.439 128 T N 1.655 116.192 114.554 -0.029 0.000 2.665 128 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 128 T C 1.939 176.454 174.700 -0.308 0.000 1.035 128 T CA 1.707 63.635 62.100 -0.287 0.000 1.151 128 T CB -0.044 68.508 68.868 -0.526 0.000 0.862 128 T HN 0.258 nan 8.240 nan 0.000 0.438 129 K N 0.618 120.955 120.400 -0.105 0.000 2.186 129 K HA 0.035 4.355 4.320 -0.000 0.000 0.202 129 K C 2.671 179.363 176.600 0.152 0.000 1.052 129 K CA 1.154 57.510 56.287 0.115 0.000 0.965 129 K CB 0.097 32.694 32.500 0.162 0.000 0.746 129 K HN 0.384 nan 8.250 nan 0.000 0.457 130 S N -0.089 115.627 115.700 0.026 0.000 2.470 130 S HA 0.031 4.501 4.470 -0.000 0.000 0.222 130 S C 1.882 176.432 174.600 -0.084 0.000 1.024 130 S CA 0.210 58.409 58.200 -0.002 0.000 0.931 130 S CB 0.270 63.453 63.200 -0.029 0.000 0.791 130 S HN 0.154 nan 8.310 nan 0.000 0.513 131 R N -0.626 119.761 120.500 -0.190 0.000 2.191 131 R HA 0.376 4.716 4.340 -0.000 0.000 0.187 131 R C 1.543 177.552 176.300 -0.484 0.000 1.078 131 R CA 0.345 56.199 56.100 -0.411 0.000 1.139 131 R CB -0.561 29.341 30.300 -0.663 0.000 1.120 131 R HN 0.308 nan 8.270 nan 0.000 0.536 132 Y N -0.518 119.699 120.300 -0.138 0.000 2.230 132 Y HA 0.129 4.679 4.550 -0.000 0.000 0.294 132 Y C 1.891 177.770 175.900 -0.035 0.000 1.120 132 Y CA 0.889 58.913 58.100 -0.128 0.000 1.129 132 Y CB -0.411 38.049 38.460 -0.000 0.000 1.040 132 Y HN -0.034 nan 8.280 nan 0.000 0.519 133 F N 0.166 119.994 119.950 -0.202 0.000 2.134 133 F HA -0.076 4.451 4.527 -0.000 0.000 0.299 133 F C -0.527 174.944 175.800 -0.548 0.000 1.097 133 F CA 0.494 58.123 58.000 -0.617 0.000 1.264 133 F CB -2.367 35.742 39.000 -1.485 0.000 1.001 133 F HN 0.061 nan 8.300 nan 0.000 0.479 134 P HA -0.166 nan 4.420 nan 0.000 0.215 134 P C 1.656 178.920 177.300 -0.059 0.000 1.153 134 P CA 2.369 65.531 63.100 0.104 0.000 0.853 134 P CB -0.184 31.577 31.700 0.103 0.000 0.788 135 A N -1.377 121.308 122.820 -0.226 0.000 1.902 135 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 135 A C 1.885 179.228 177.584 -0.401 0.000 1.181 135 A CA 1.653 53.460 52.037 -0.384 0.000 0.623 135 A CB -1.724 16.905 19.000 -0.619 0.000 0.818 135 A HN 0.084 nan 8.150 nan 0.000 0.443 136 F N -0.512 119.360 119.950 -0.130 0.000 2.234 136 F HA 0.056 4.583 4.527 0.000 0.000 0.296 136 F C 2.238 177.927 175.800 -0.184 0.000 1.089 136 F CA 1.115 58.988 58.000 -0.211 0.000 1.343 136 F CB -0.792 38.089 39.000 -0.199 0.000 1.040 136 F HN 0.258 nan 8.300 nan 0.000 0.498 137 E N 1.130 121.349 120.200 0.033 0.000 2.070 137 E HA -0.255 4.095 4.350 -0.000 0.000 0.197 137 E C 2.223 178.818 176.600 -0.007 0.000 1.004 137 E CA 1.715 58.143 56.400 0.048 0.000 0.805 137 E CB -0.229 29.599 29.700 0.213 0.000 0.744 137 E HN 0.288 nan 8.360 nan 0.000 0.451 138 K N -0.182 120.200 120.400 -0.029 0.000 2.032 138 K HA -0.148 4.172 4.320 -0.000 0.000 0.209 138 K C 2.169 178.700 176.600 -0.115 0.000 1.048 138 K CA 1.494 57.744 56.287 -0.061 0.000 0.927 138 K CB -0.404 32.059 32.500 -0.062 0.000 0.712 138 K HN 0.193 nan 8.250 nan 0.000 0.441 139 V N 1.413 121.236 119.914 -0.152 0.000 2.343 139 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 139 V C 2.053 177.898 176.094 -0.414 0.000 1.051 139 V CA 1.670 63.839 62.300 -0.219 0.000 1.036 139 V CB -0.230 31.438 31.823 -0.259 0.000 0.654 139 V HN 0.365 nan 8.190 nan 0.000 0.451 140 L N -0.279 120.782 121.223 -0.269 0.000 2.093 140 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 140 L C 2.701 179.422 176.870 -0.248 0.000 1.085 140 L CA 2.043 56.728 54.840 -0.258 0.000 0.755 140 L CB -0.632 41.381 42.059 -0.078 0.000 0.904 140 L HN 0.409 nan 8.230 nan 0.000 0.435 141 Q N 0.248 119.954 119.800 -0.157 0.000 2.124 141 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 141 Q C 2.361 178.300 176.000 -0.101 0.000 0.977 141 Q CA 2.046 57.795 55.803 -0.090 0.000 0.850 141 Q CB -0.179 28.529 28.738 -0.051 0.000 0.901 141 Q HN 0.536 nan 8.270 nan 0.000 0.429 142 S N -0.551 115.052 115.700 -0.162 0.000 2.419 142 S HA -0.201 4.269 4.470 -0.000 0.000 0.235 142 S C 1.297 175.885 174.600 -0.019 0.000 1.019 142 S CA 1.438 59.579 58.200 -0.097 0.000 0.982 142 S CB -0.476 62.667 63.200 -0.095 0.000 0.789 142 S HN 0.810 nan 8.310 nan 0.000 0.490 143 H N -2.492 116.602 119.070 0.039 0.000 3.622 143 H HA 0.504 5.060 4.556 -0.000 0.000 0.259 143 H C 1.395 176.741 175.328 0.031 0.000 1.145 143 H CA -0.298 55.775 56.048 0.042 0.000 1.178 143 H CB -0.475 29.323 29.762 0.060 0.000 1.542 143 H HN 0.398 nan 8.280 nan 0.000 0.586 144 G N 0.914 109.860 108.800 0.243 0.000 2.180 144 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.263 144 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.263 144 G C -0.009 175.004 174.900 0.188 0.000 0.989 144 G CA 0.632 45.829 45.100 0.162 0.000 0.692 144 G HN 0.517 nan 8.290 nan 0.000 0.526 145 Q N -0.281 119.733 119.800 0.357 0.000 2.212 145 Q HA 0.397 4.737 4.340 -0.000 0.000 0.238 145 Q C 0.941 176.968 176.000 0.045 0.000 0.955 145 Q CA -0.632 55.227 55.803 0.093 0.000 0.906 145 Q CB 0.638 29.276 28.738 -0.167 0.000 1.215 145 Q HN 0.165 nan 8.270 nan 0.000 0.478 146 D N -0.362 119.977 120.400 -0.101 0.000 2.264 146 D HA -0.049 4.591 4.640 -0.000 0.000 0.208 146 D C -0.207 175.771 176.300 -0.538 0.000 0.966 146 D CA 1.324 55.104 54.000 -0.366 0.000 0.864 146 D CB 0.168 40.615 40.800 -0.587 0.000 0.933 146 D HN 0.331 nan 8.370 nan 0.000 0.499 147 Y N -1.092 119.231 120.300 0.039 0.000 2.562 147 Y HA 0.350 4.900 4.550 -0.000 0.000 0.343 147 Y C 1.160 177.133 175.900 0.122 0.000 1.025 147 Y CA -0.913 57.218 58.100 0.051 0.000 1.082 147 Y CB 1.249 39.720 38.460 0.018 0.000 1.264 147 Y HN -0.364 nan 8.280 nan 0.000 0.478 148 L N 0.507 121.924 121.223 0.323 0.000 2.056 148 L HA 0.000 4.340 4.340 -0.000 0.000 0.207 148 L C -0.235 176.922 176.870 0.478 0.000 1.078 148 L CA 0.998 56.067 54.840 0.381 0.000 0.749 148 L CB -0.096 42.142 42.059 0.299 0.000 0.901 148 L HN 0.314 nan 8.230 nan 0.000 0.433 149 V N -0.786 119.310 119.914 0.303 0.000 2.638 149 V HA 0.527 4.647 4.120 -0.000 0.000 0.306 149 V C 0.646 176.788 176.094 0.079 0.000 1.052 149 V CA -0.314 62.106 62.300 0.200 0.000 0.885 149 V CB 1.206 33.117 31.823 0.146 0.000 0.999 149 V HN 0.390 nan 8.190 nan 0.000 0.424 150 G N 4.429 113.245 108.800 0.027 0.000 2.203 150 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.263 150 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.263 150 G C 0.470 175.357 174.900 -0.023 0.000 1.012 150 G CA 0.709 45.804 45.100 -0.008 0.000 0.749 150 G HN 1.495 nan 8.290 nan 0.000 0.512 151 N N -1.112 117.571 118.700 -0.027 0.000 2.696 151 N HA -0.201 4.539 4.740 -0.000 0.000 0.271 151 N C -0.075 175.462 175.510 0.045 0.000 0.997 151 N CA 2.214 55.302 53.050 0.064 0.000 0.801 151 N CB -0.665 37.834 38.487 0.019 0.000 0.913 151 N HN 1.222 nan 8.380 nan 0.000 0.557 152 K N 0.497 120.826 120.400 -0.119 0.000 2.572 152 K HA 0.394 4.714 4.320 -0.000 0.000 0.263 152 K C -1.264 174.938 176.600 -0.664 0.000 0.932 152 K CA -0.906 55.137 56.287 -0.407 0.000 0.838 152 K CB 0.596 32.988 32.500 -0.180 0.000 1.366 152 K HN 0.087 nan 8.250 nan 0.000 0.425 153 L N 3.177 123.818 121.223 -0.972 0.000 2.525 153 L HA 0.325 4.665 4.340 -0.000 0.000 0.278 153 L C -0.572 176.168 176.870 -0.216 0.000 1.218 153 L CA 1.311 55.789 54.840 -0.603 0.000 0.878 153 L CB 0.622 42.453 42.059 -0.380 0.000 1.127 153 L HN 0.784 nan 8.230 nan 0.000 0.492 154 S N 4.055 119.710 115.700 -0.076 0.000 2.685 154 S HA 0.519 4.989 4.470 -0.000 0.000 0.282 154 S C 0.713 175.303 174.600 -0.017 0.000 1.159 154 S CA -0.387 57.799 58.200 -0.025 0.000 0.833 154 S CB 1.225 64.436 63.200 0.019 0.000 1.151 154 S HN 0.786 nan 8.310 nan 0.000 0.485 155 R N 0.215 120.685 120.500 -0.050 0.000 2.200 155 R HA 0.003 4.343 4.340 -0.000 0.000 0.234 155 R C 1.885 178.145 176.300 -0.067 0.000 1.127 155 R CA 1.445 57.495 56.100 -0.083 0.000 0.989 155 R CB -1.073 29.123 30.300 -0.173 0.000 0.869 155 R HN 0.641 nan 8.270 nan 0.000 0.459 156 A N 2.218 125.026 122.820 -0.020 0.000 1.902 156 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 156 A C 1.646 179.200 177.584 -0.049 0.000 1.181 156 A CA 1.667 53.706 52.037 0.002 0.000 0.623 156 A CB -0.355 18.735 19.000 0.149 0.000 0.818 156 A HN 0.399 nan 8.150 nan 0.000 0.443 157 D N 0.170 120.576 120.400 0.010 0.000 2.117 157 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 157 D C 1.894 178.174 176.300 -0.033 0.000 0.982 157 D CA 1.151 55.158 54.000 0.013 0.000 0.828 157 D CB -0.285 40.604 40.800 0.149 0.000 0.967 157 D HN 0.318 nan 8.370 nan 0.000 0.464 158 I N 1.093 121.653 120.570 -0.017 0.000 2.179 158 I HA -0.196 3.974 4.170 -0.000 0.000 0.242 158 I C 2.657 178.660 176.117 -0.191 0.000 1.088 158 I CA 0.866 62.155 61.300 -0.017 0.000 1.357 158 I CB -1.383 36.638 38.000 0.036 0.000 1.051 158 I HN -0.061 nan 8.210 nan 0.000 0.409 159 S N 0.818 116.397 115.700 -0.201 0.000 2.368 159 S HA -0.166 4.304 4.470 -0.000 0.000 0.225 159 S C 2.056 176.447 174.600 -0.349 0.000 1.030 159 S CA 1.122 59.153 58.200 -0.281 0.000 0.999 159 S CB -0.373 62.710 63.200 -0.195 0.000 0.844 159 S HN 0.316 nan 8.310 nan 0.000 0.459 160 L N 1.671 122.699 121.223 -0.325 0.000 2.046 160 L HA 0.038 4.378 4.340 -0.000 0.000 0.208 160 L C 2.334 179.003 176.870 -0.334 0.000 1.077 160 L CA 1.669 56.279 54.840 -0.384 0.000 0.747 160 L CB -0.851 40.922 42.059 -0.476 0.000 0.896 160 L HN 0.241 nan 8.230 nan 0.000 0.432 161 V N -0.328 119.414 119.914 -0.287 0.000 2.358 161 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 161 V C 2.564 178.464 176.094 -0.323 0.000 1.047 161 V CA 1.784 63.961 62.300 -0.205 0.000 1.035 161 V CB -0.584 31.237 31.823 -0.003 0.000 0.658 161 V HN 0.579 nan 8.190 nan 0.000 0.452 162 E N 0.031 119.724 120.200 -0.845 0.000 2.049 162 E HA -0.296 4.054 4.350 -0.000 0.000 0.198 162 E C 2.232 178.302 176.600 -0.884 0.000 1.007 162 E CA 1.833 57.423 56.400 -1.349 0.000 0.809 162 E CB -0.176 28.443 29.700 -1.801 0.000 0.749 162 E HN 0.408 nan 8.360 nan 0.000 0.450 163 L N 1.209 122.093 121.223 -0.566 0.000 2.042 163 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 163 L C 2.265 179.062 176.870 -0.122 0.000 1.076 163 L CA 1.576 56.251 54.840 -0.275 0.000 0.749 163 L CB -0.597 41.367 42.059 -0.159 0.000 0.893 163 L HN 0.241 nan 8.230 nan 0.000 0.432 164 L N -2.096 119.037 121.223 -0.151 0.000 2.079 164 L HA -0.272 4.068 4.340 -0.000 0.000 0.210 164 L C 2.465 179.264 176.870 -0.119 0.000 1.081 164 L CA 1.372 56.149 54.840 -0.106 0.000 0.752 164 L CB -0.823 41.082 42.059 -0.257 0.000 0.896 164 L HN 0.261 nan 8.230 nan 0.000 0.433 165 Y N -1.337 118.890 120.300 -0.122 0.000 2.242 165 Y HA -0.244 4.306 4.550 -0.000 0.000 0.291 165 Y C 2.497 178.455 175.900 0.097 0.000 1.137 165 Y CA 1.398 59.483 58.100 -0.025 0.000 1.181 165 Y CB -0.441 38.011 38.460 -0.013 0.000 0.989 165 Y HN 0.055 nan 8.280 nan 0.000 0.527 166 Y N -1.443 118.959 120.300 0.170 0.000 2.200 166 Y HA -0.162 4.388 4.550 -0.000 0.000 0.290 166 Y C 2.521 178.468 175.900 0.078 0.000 1.137 166 Y CA 0.373 58.537 58.100 0.106 0.000 1.163 166 Y CB -1.314 37.176 38.460 0.050 0.000 0.988 166 Y HN -0.116 nan 8.280 nan 0.000 0.518 167 V N 0.256 120.304 119.914 0.224 0.000 2.407 167 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 167 V C 2.341 178.519 176.094 0.140 0.000 1.055 167 V CA 2.069 64.459 62.300 0.150 0.000 1.049 167 V CB -0.538 31.389 31.823 0.174 0.000 0.662 167 V HN 0.393 nan 8.190 nan 0.000 0.455 168 E N 0.216 120.498 120.200 0.138 0.000 2.110 168 E HA -0.263 4.087 4.350 -0.000 0.000 0.193 168 E C 2.160 178.835 176.600 0.125 0.000 0.988 168 E CA 1.513 57.978 56.400 0.108 0.000 0.804 168 E CB -0.038 29.693 29.700 0.052 0.000 0.745 168 E HN 0.716 nan 8.360 nan 0.000 0.458 169 E N 0.139 120.439 120.200 0.167 0.000 2.150 169 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 169 E C 2.085 178.748 176.600 0.105 0.000 0.985 169 E CA 0.754 57.244 56.400 0.151 0.000 0.814 169 E CB -0.010 29.804 29.700 0.191 0.000 0.752 169 E HN 0.208 nan 8.360 nan 0.000 0.466 170 L N 0.781 122.063 121.223 0.097 0.000 2.049 170 L HA 0.005 4.345 4.340 -0.000 0.000 0.203 170 L C 0.140 177.044 176.870 0.057 0.000 1.074 170 L CA 1.492 56.370 54.840 0.064 0.000 0.749 170 L CB 0.508 42.598 42.059 0.051 0.000 0.907 170 L HN -0.090 nan 8.230 nan 0.000 0.439 171 D N -1.985 118.453 120.400 0.065 0.000 2.591 171 D HA 0.135 4.775 4.640 -0.000 0.000 0.222 171 D C 0.293 176.640 176.300 0.078 0.000 1.360 171 D CA 0.533 54.569 54.000 0.060 0.000 0.967 171 D CB 1.220 42.048 40.800 0.046 0.000 1.456 171 D HN 0.179 nan 8.370 nan 0.000 0.588 172 S N 1.330 117.074 115.700 0.074 0.000 2.607 172 S HA -0.062 4.408 4.470 -0.000 0.000 0.224 172 S C 1.515 176.167 174.600 0.086 0.000 0.969 172 S CA 0.789 59.036 58.200 0.078 0.000 0.927 172 S CB -0.199 63.038 63.200 0.062 0.000 0.772 172 S HN 0.364 nan 8.310 nan 0.000 0.533 173 S N 1.283 117.034 115.700 0.086 0.000 2.528 173 S HA 0.246 4.716 4.470 -0.000 0.000 0.219 173 S C 1.599 176.282 174.600 0.139 0.000 0.985 173 S CA -0.176 58.077 58.200 0.089 0.000 0.914 173 S CB -0.708 62.529 63.200 0.063 0.000 0.776 173 S HN 0.496 nan 8.310 nan 0.000 0.526 174 L N 0.645 121.969 121.223 0.169 0.000 2.191 174 L HA 0.136 4.476 4.340 -0.000 0.000 0.212 174 L C 2.412 179.583 176.870 0.503 0.000 1.103 174 L CA 1.174 56.156 54.840 0.236 0.000 0.769 174 L CB -0.377 41.746 42.059 0.106 0.000 0.908 174 L HN 0.372 nan 8.230 nan 0.000 0.438 175 I N -0.588 120.268 120.570 0.476 0.000 3.226 175 I HA -0.177 3.993 4.170 -0.000 0.000 0.277 175 I C 2.494 178.825 176.117 0.356 0.000 1.243 175 I CA 0.579 62.194 61.300 0.523 0.000 1.459 175 I CB 0.123 38.257 38.000 0.223 0.000 1.093 175 I HN 0.302 nan 8.210 nan 0.000 0.453 176 S N 1.197 117.018 115.700 0.203 0.000 2.389 176 S HA -0.252 4.218 4.470 -0.000 0.000 0.231 176 S C 1.518 176.100 174.600 -0.029 0.000 1.052 176 S CA 1.787 60.028 58.200 0.068 0.000 1.053 176 S CB -0.656 62.568 63.200 0.040 0.000 0.886 176 S HN 0.497 nan 8.310 nan 0.000 0.456 177 N N 0.909 119.510 118.700 -0.165 0.000 2.370 177 N HA 0.241 4.981 4.740 -0.000 0.000 0.198 177 N C -1.029 174.065 175.510 -0.693 0.000 1.156 177 N CA 0.178 52.955 53.050 -0.455 0.000 0.839 177 N CB -0.159 37.984 38.487 -0.574 0.000 0.989 177 N HN 0.510 nan 8.380 nan 0.000 0.468 178 F N 0.541 120.497 119.950 0.009 0.000 2.449 178 F HA 0.360 4.887 4.527 -0.000 0.000 0.344 178 F C -1.452 174.303 175.800 -0.076 0.000 1.180 178 F CA -2.046 55.931 58.000 -0.038 0.000 1.209 178 F CB 1.577 40.533 39.000 -0.074 0.000 1.440 178 F HN -0.126 nan 8.300 nan 0.000 0.526 179 P HA -0.173 nan 4.420 nan 0.000 0.218 179 P C 1.647 178.943 177.300 -0.006 0.000 1.148 179 P CA 1.417 64.518 63.100 0.002 0.000 0.822 179 P CB 0.586 32.276 31.700 -0.016 0.000 0.784 180 L N -1.119 120.107 121.223 0.005 0.000 2.056 180 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 180 L C 2.868 179.705 176.870 -0.055 0.000 1.078 180 L CA 1.090 55.918 54.840 -0.020 0.000 0.749 180 L CB -0.937 41.114 42.059 -0.012 0.000 0.901 180 L HN -0.096 nan 8.230 nan 0.000 0.433 181 L N -0.163 121.016 121.223 -0.074 0.000 2.012 181 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 181 L C 2.690 179.464 176.870 -0.160 0.000 1.073 181 L CA 1.519 56.249 54.840 -0.183 0.000 0.748 181 L CB -0.565 41.272 42.059 -0.369 0.000 0.891 181 L HN 0.262 nan 8.230 nan 0.000 0.431 182 K N 0.134 120.473 120.400 -0.102 0.000 2.063 182 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 182 K C 2.186 178.741 176.600 -0.074 0.000 1.048 182 K CA 1.585 57.821 56.287 -0.084 0.000 0.928 182 K CB -0.309 32.166 32.500 -0.043 0.000 0.713 182 K HN 0.307 nan 8.250 nan 0.000 0.442 183 A N 1.226 124.009 122.820 -0.062 0.000 1.969 183 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 183 A C 2.088 179.630 177.584 -0.070 0.000 1.169 183 A CA 0.922 52.926 52.037 -0.056 0.000 0.635 183 A CB -0.375 18.596 19.000 -0.048 0.000 0.810 183 A HN 0.222 nan 8.150 nan 0.000 0.445 184 L N 0.008 121.179 121.223 -0.087 0.000 2.027 184 L HA -0.097 4.243 4.340 -0.000 0.000 0.206 184 L C 2.294 179.123 176.870 -0.069 0.000 1.074 184 L CA 2.516 57.300 54.840 -0.094 0.000 0.745 184 L CB -0.502 41.491 42.059 -0.110 0.000 0.898 184 L HN 0.423 nan 8.230 nan 0.000 0.433 185 K N -1.296 119.047 120.400 -0.094 0.000 2.044 185 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 185 K C 1.848 178.448 176.600 0.000 0.000 1.049 185 K CA 2.173 58.413 56.287 -0.078 0.000 0.927 185 K CB -0.241 32.146 32.500 -0.189 0.000 0.713 185 K HN 0.441 nan 8.250 nan 0.000 0.443 186 T N 0.373 114.917 114.554 -0.017 0.000 2.701 186 T HA -0.116 4.234 4.350 -0.000 0.000 0.263 186 T C 1.897 176.614 174.700 0.029 0.000 1.040 186 T CA 1.249 63.358 62.100 0.014 0.000 1.147 186 T CB -0.198 68.666 68.868 -0.005 0.000 0.865 186 T HN 0.304 nan 8.240 nan 0.000 0.426 187 R N 0.238 120.737 120.500 -0.002 0.000 2.080 187 R HA -0.074 4.266 4.340 -0.000 0.000 0.236 187 R C 2.330 178.655 176.300 0.041 0.000 1.137 187 R CA 1.326 57.422 56.100 -0.008 0.000 0.943 187 R CB -0.321 29.930 30.300 -0.080 0.000 0.846 187 R HN 0.263 nan 8.270 nan 0.000 0.431 188 I N 0.403 121.011 120.570 0.063 0.000 2.252 188 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 188 I C 2.103 178.316 176.117 0.161 0.000 1.102 188 I CA 1.372 62.749 61.300 0.130 0.000 1.385 188 I CB -1.179 36.909 38.000 0.146 0.000 1.064 188 I HN 0.098 nan 8.210 nan 0.000 0.414 189 S N 1.327 117.135 115.700 0.181 0.000 2.442 189 S HA -0.101 4.369 4.470 -0.000 0.000 0.236 189 S C 1.509 176.184 174.600 0.125 0.000 1.007 189 S CA 0.864 59.189 58.200 0.208 0.000 0.965 189 S CB -0.263 63.100 63.200 0.272 0.000 0.773 189 S HN 0.471 nan 8.310 nan 0.000 0.504 190 N N 0.963 119.720 118.700 0.095 0.000 2.398 190 N HA 0.190 4.930 4.740 -0.000 0.000 0.188 190 N C -0.143 175.403 175.510 0.059 0.000 1.122 190 N CA 0.104 53.193 53.050 0.065 0.000 0.866 190 N CB -0.090 38.427 38.487 0.049 0.000 0.970 190 N HN 0.387 nan 8.380 nan 0.000 0.462 191 L N 1.900 123.168 121.223 0.075 0.000 2.410 191 L HA 0.103 4.443 4.340 -0.000 0.000 0.273 191 L C -1.006 175.890 176.870 0.044 0.000 1.144 191 L CA -1.284 53.596 54.840 0.066 0.000 0.863 191 L CB 0.711 42.822 42.059 0.087 0.000 1.140 191 L HN -0.164 nan 8.230 nan 0.000 0.463 192 P HA -0.242 nan 4.420 nan 0.000 0.218 192 P C 1.554 178.856 177.300 0.004 0.000 1.154 192 P CA 1.868 64.976 63.100 0.014 0.000 0.872 192 P CB 0.017 31.722 31.700 0.009 0.000 0.790 193 T N -3.465 111.089 114.554 -0.001 0.000 2.777 193 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 193 T C 1.793 176.483 174.700 -0.016 0.000 1.040 193 T CA 1.487 63.575 62.100 -0.020 0.000 1.141 193 T CB -1.467 67.378 68.868 -0.039 0.000 0.868 193 T HN -0.088 nan 8.240 nan 0.000 0.444 194 V N 1.914 121.829 119.914 0.003 0.000 2.379 194 V HA -0.047 4.073 4.120 -0.000 0.000 0.245 194 V C 2.761 178.862 176.094 0.011 0.000 1.044 194 V CA 1.743 64.048 62.300 0.009 0.000 1.036 194 V CB -0.765 31.112 31.823 0.090 0.000 0.664 194 V HN 0.493 nan 8.190 nan 0.000 0.453 195 K N 0.928 121.341 120.400 0.022 0.000 2.044 195 K HA -0.297 4.023 4.320 -0.000 0.000 0.210 195 K C 2.273 178.860 176.600 -0.022 0.000 1.049 195 K CA 2.248 58.540 56.287 0.009 0.000 0.927 195 K CB -0.242 32.268 32.500 0.017 0.000 0.713 195 K HN 0.408 nan 8.250 nan 0.000 0.443 196 K N -0.388 120.003 120.400 -0.015 0.000 2.026 196 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 196 K C 2.041 178.615 176.600 -0.043 0.000 1.048 196 K CA 1.637 57.907 56.287 -0.029 0.000 0.929 196 K CB -0.300 32.188 32.500 -0.019 0.000 0.713 196 K HN 0.190 nan 8.250 nan 0.000 0.439 197 F N 1.509 121.331 119.950 -0.214 0.000 2.216 197 F HA -0.092 4.435 4.527 -0.000 0.000 0.300 197 F C 1.582 177.175 175.800 -0.345 0.000 1.085 197 F CA 1.206 59.020 58.000 -0.311 0.000 1.326 197 F CB 0.025 38.756 39.000 -0.449 0.000 1.027 197 F HN -0.011 nan 8.300 nan 0.000 0.497 198 L N -0.522 120.522 121.223 -0.299 0.000 2.240 198 L HA -0.061 4.279 4.340 -0.000 0.000 0.211 198 L C 1.138 177.861 176.870 -0.245 0.000 1.106 198 L CA 0.324 54.958 54.840 -0.344 0.000 0.793 198 L CB -0.609 41.313 42.059 -0.228 0.000 0.927 198 L HN 0.054 nan 8.230 nan 0.000 0.446 199 Q N 0.843 120.539 119.800 -0.173 0.000 2.454 199 Q HA 0.106 4.446 4.340 -0.000 0.000 0.247 199 Q C -1.997 173.912 176.000 -0.152 0.000 1.028 199 Q CA -1.600 54.128 55.803 -0.124 0.000 0.910 199 Q CB 0.257 28.946 28.738 -0.083 0.000 1.276 199 Q HN -0.002 nan 8.270 nan 0.000 0.489 200 P HA 0.005 nan 4.420 nan 0.000 0.272 200 P C 0.212 177.447 177.300 -0.108 0.000 1.230 200 P CA 0.479 63.514 63.100 -0.109 0.000 0.788 200 P CB 0.594 32.251 31.700 -0.071 0.000 0.949 201 G N -0.033 108.705 108.800 -0.105 0.000 2.199 201 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.254 201 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.254 201 G C 0.385 175.223 174.900 -0.102 0.000 0.982 201 G CA 0.424 45.472 45.100 -0.086 0.000 0.632 201 G HN 0.936 nan 8.290 nan 0.000 0.529 202 S N 0.140 115.746 115.700 -0.157 0.000 2.655 202 S HA 0.647 5.117 4.470 -0.000 0.000 0.265 202 S C -0.845 173.666 174.600 -0.148 0.000 1.240 202 S CA -0.377 57.718 58.200 -0.174 0.000 0.986 202 S CB 1.676 64.710 63.200 -0.277 0.000 0.985 202 S HN -0.010 nan 8.310 nan 0.000 0.562 203 P HA 0.072 nan 4.420 nan 0.000 0.239 203 P C 0.321 177.652 177.300 0.050 0.000 1.184 203 P CA 0.227 63.397 63.100 0.116 0.000 0.760 203 P CB -0.046 31.865 31.700 0.352 0.000 0.884 204 R N 0.937 121.204 120.500 -0.388 0.000 2.638 204 R HA 0.059 4.399 4.340 -0.000 0.000 0.268 204 R C -0.012 176.198 176.300 -0.151 0.000 1.006 204 R CA 0.488 56.276 56.100 -0.521 0.000 1.088 204 R CB 0.207 29.822 30.300 -1.141 0.000 0.950 204 R HN -0.131 nan 8.270 nan 0.000 0.419 205 K N 4.517 124.921 120.400 0.006 0.000 2.156 205 K HA 0.450 4.770 4.320 -0.000 0.000 0.250 205 K C -2.292 174.337 176.600 0.048 0.000 0.955 205 K CA -1.857 54.449 56.287 0.032 0.000 0.855 205 K CB 1.473 34.014 32.500 0.068 0.000 1.101 205 K HN 0.401 nan 8.250 nan 0.000 0.434 206 P HA 0.222 nan 4.420 nan 0.000 0.274 206 P C -2.604 174.732 177.300 0.059 0.000 1.246 206 P CA -1.497 61.627 63.100 0.041 0.000 0.795 206 P CB -0.093 31.620 31.700 0.022 0.000 1.006 207 P HA 0.058 nan 4.420 nan 0.000 0.266 207 P C -0.268 177.057 177.300 0.042 0.000 1.195 207 P CA 0.271 63.390 63.100 0.033 0.000 0.768 207 P CB 0.022 31.746 31.700 0.040 0.000 0.838 208 A N 2.914 125.759 122.820 0.042 0.000 2.524 208 A HA 0.293 4.613 4.320 -0.000 0.000 0.250 208 A C 0.459 178.074 177.584 0.050 0.000 1.078 208 A CA 0.178 52.259 52.037 0.072 0.000 0.761 208 A CB -0.504 18.546 19.000 0.084 0.000 1.012 208 A HN 0.622 nan 8.150 nan 0.000 0.500 209 D N 1.257 121.689 120.400 0.054 0.000 2.621 209 D HA 0.592 5.232 4.640 -0.000 0.000 0.255 209 D C 0.972 177.294 176.300 0.037 0.000 1.122 209 D CA -0.029 53.995 54.000 0.039 0.000 1.096 209 D CB 0.757 41.577 40.800 0.032 0.000 1.282 209 D HN 0.371 nan 8.370 nan 0.000 0.619 210 A N -0.069 122.767 122.820 0.026 0.000 1.883 210 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 210 A C 1.972 179.564 177.584 0.014 0.000 1.186 210 A CA 2.212 54.260 52.037 0.019 0.000 0.624 210 A CB -0.898 18.109 19.000 0.012 0.000 0.822 210 A HN 0.634 nan 8.150 nan 0.000 0.444 211 K N -0.436 119.972 120.400 0.014 0.000 2.057 211 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 211 K C 2.179 178.787 176.600 0.013 0.000 1.049 211 K CA 1.215 57.506 56.287 0.007 0.000 0.931 211 K CB -0.331 32.174 32.500 0.008 0.000 0.714 211 K HN 0.388 nan 8.250 nan 0.000 0.440 212 A N 1.361 124.203 122.820 0.038 0.000 1.902 212 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 212 A C 2.039 179.644 177.584 0.034 0.000 1.181 212 A CA 1.374 53.451 52.037 0.066 0.000 0.623 212 A CB -0.560 18.513 19.000 0.122 0.000 0.818 212 A HN 0.392 nan 8.150 nan 0.000 0.443 213 L N 0.232 121.478 121.223 0.038 0.000 2.056 213 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 213 L C 2.352 179.201 176.870 -0.035 0.000 1.078 213 L CA 2.691 57.557 54.840 0.044 0.000 0.749 213 L CB -0.622 41.476 42.059 0.065 0.000 0.901 213 L HN 0.625 nan 8.230 nan 0.000 0.433 214 E N -0.405 119.768 120.200 -0.045 0.000 2.058 214 E HA -0.292 4.058 4.350 -0.000 0.000 0.194 214 E C 1.944 178.481 176.600 -0.106 0.000 0.997 214 E CA 1.832 58.183 56.400 -0.081 0.000 0.801 214 E CB -0.216 29.454 29.700 -0.050 0.000 0.746 214 E HN 0.692 nan 8.360 nan 0.000 0.450 215 E N -0.062 120.093 120.200 -0.074 0.000 2.077 215 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 215 E C 2.057 178.587 176.600 -0.118 0.000 0.989 215 E CA 0.873 57.226 56.400 -0.078 0.000 0.800 215 E CB -0.120 29.560 29.700 -0.034 0.000 0.746 215 E HN 0.397 nan 8.360 nan 0.000 0.452 216 A N 1.445 124.188 122.820 -0.128 0.000 1.933 216 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 216 A C 2.039 179.580 177.584 -0.071 0.000 1.175 216 A CA 1.076 53.072 52.037 -0.068 0.000 0.628 216 A CB -0.342 18.608 19.000 -0.083 0.000 0.814 216 A HN 0.086 nan 8.150 nan 0.000 0.444 217 R N -0.060 120.142 120.500 -0.497 0.000 2.083 217 R HA -0.136 4.204 4.340 -0.000 0.000 0.237 217 R C 2.189 178.263 176.300 -0.377 0.000 1.137 217 R CA 1.694 57.288 56.100 -0.844 0.000 0.951 217 R CB -0.353 29.527 30.300 -0.699 0.000 0.851 217 R HN 0.505 nan 8.270 nan 0.000 0.434 218 K N 0.428 120.684 120.400 -0.239 0.000 2.074 218 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 218 K C 2.157 178.665 176.600 -0.154 0.000 1.048 218 K CA 1.488 57.679 56.287 -0.161 0.000 0.926 218 K CB -0.212 32.214 32.500 -0.124 0.000 0.713 218 K HN 0.212 nan 8.250 nan 0.000 0.444 219 I N -0.382 120.076 120.570 -0.186 0.000 2.162 219 I HA -0.215 3.955 4.170 -0.000 0.000 0.238 219 I C 1.879 177.799 176.117 -0.330 0.000 1.076 219 I CA 1.383 62.493 61.300 -0.317 0.000 1.353 219 I CB -0.207 37.483 38.000 -0.518 0.000 1.063 219 I HN -0.001 nan 8.210 nan 0.000 0.408 220 F N 0.404 120.351 119.950 -0.004 0.000 2.664 220 F HA 0.199 4.726 4.527 -0.000 0.000 0.296 220 F C 0.718 176.590 175.800 0.120 0.000 1.125 220 F CA 0.070 58.137 58.000 0.111 0.000 1.444 220 F CB -0.059 39.100 39.000 0.266 0.000 1.114 220 F HN -0.079 nan 8.300 nan 0.000 0.576 221 R N 0.157 120.735 120.500 0.130 0.000 3.246 221 R HA -0.204 4.136 4.340 -0.000 0.000 0.260 221 R C -0.882 175.495 176.300 0.130 0.000 1.034 221 R CA 0.452 56.578 56.100 0.042 0.000 0.691 221 R CB -2.654 27.675 30.300 0.048 0.000 1.186 221 R HN 0.439 nan 8.270 nan 0.000 0.416 222 F N 0.000 119.979 119.950 0.048 0.000 2.286 222 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 222 F CA 0.000 58.014 58.000 0.023 0.000 1.383 222 F CB 0.000 39.006 39.000 0.010 0.000 1.145 222 F HN 0.000 nan 8.300 nan 0.000 0.574