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 2aee_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTLASQIATQ LLDIKAVYLK PEDPFTWASG IKSPIYTDNR VTLSYPKTRD DATA SEQUENCE LIENGFVETI KAHFPEVEVI AGTATAGIPH GAIIADKMTL PFAYIRSKPX DATA SEQUENCE XXXXXNQIEG RVLKGQKMVI IEDLISTGGS VLDAAAAASR EGADVLGVVA DATA SEQUENCE IFTYELPKAS QNFKEAGIKL ITLSNYTELI AVAKLQGYIT NDGLHLLKKF DATA SEQUENCE KEDQVNWQQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 T N 0.564 115.115 114.554 -0.005 0.000 2.860 2 T HA 0.244 4.594 4.350 0.000 0.000 0.299 2 T C 0.920 175.614 174.700 -0.011 0.000 1.045 2 T CA -0.182 61.914 62.100 -0.008 0.000 1.071 2 T CB 0.598 69.462 68.868 -0.007 0.000 0.985 2 T HN 0.585 nan 8.240 nan 0.000 0.537 3 L N 4.253 125.467 121.223 -0.015 0.000 2.043 3 L HA -0.020 4.320 4.340 0.000 0.000 0.212 3 L C 2.555 179.410 176.870 -0.025 0.000 1.075 3 L CA 2.677 57.504 54.840 -0.022 0.000 0.752 3 L CB -1.261 40.781 42.059 -0.029 0.000 0.891 3 L HN 0.823 nan 8.230 nan 0.000 0.432 4 A N -1.714 121.094 122.820 -0.020 0.000 1.908 4 A HA -0.204 4.116 4.320 0.000 0.000 0.218 4 A C 2.430 180.019 177.584 0.009 0.000 1.181 4 A CA 2.116 54.149 52.037 -0.006 0.000 0.627 4 A CB -0.990 18.007 19.000 -0.005 0.000 0.818 4 A HN 0.535 nan 8.150 nan 0.000 0.445 5 S N -0.878 114.823 115.700 0.002 0.000 2.387 5 S HA -0.139 4.331 4.470 0.000 0.000 0.226 5 S C 2.114 176.707 174.600 -0.011 0.000 1.026 5 S CA 1.300 59.501 58.200 0.001 0.000 0.972 5 S CB -0.246 62.955 63.200 0.001 0.000 0.814 5 S HN 0.677 nan 8.310 nan 0.000 0.477 6 Q N 0.703 120.494 119.800 -0.015 0.000 2.030 6 Q HA -0.102 4.238 4.340 0.000 0.000 0.204 6 Q C 2.094 178.072 176.000 -0.037 0.000 0.986 6 Q CA 1.618 57.407 55.803 -0.022 0.000 0.843 6 Q CB -0.346 28.380 28.738 -0.019 0.000 0.904 6 Q HN 0.501 nan 8.270 nan 0.000 0.420 7 I N 0.297 120.843 120.570 -0.039 0.000 2.163 7 I HA -0.341 3.829 4.170 0.000 0.000 0.243 7 I C 2.390 178.457 176.117 -0.084 0.000 1.085 7 I CA 1.124 62.389 61.300 -0.058 0.000 1.347 7 I CB -0.463 37.505 38.000 -0.054 0.000 1.044 7 I HN 0.231 nan 8.210 nan 0.000 0.408 8 A N 0.214 123.000 122.820 -0.056 0.000 1.877 8 A HA -0.221 4.099 4.320 0.000 0.000 0.216 8 A C 2.370 179.874 177.584 -0.133 0.000 1.186 8 A CA 2.494 54.478 52.037 -0.089 0.000 0.620 8 A CB -1.172 17.824 19.000 -0.006 0.000 0.822 8 A HN 0.398 nan 8.150 nan 0.000 0.443 9 T N 0.249 114.754 114.554 -0.082 0.000 2.665 9 T HA -0.240 4.110 4.350 0.000 0.000 0.268 9 T C 2.044 176.680 174.700 -0.107 0.000 1.035 9 T CA 2.012 64.071 62.100 -0.069 0.000 1.151 9 T CB -0.322 68.530 68.868 -0.027 0.000 0.862 9 T HN 0.662 nan 8.240 nan 0.000 0.438 10 Q N 0.139 119.871 119.800 -0.114 0.000 2.172 10 Q HA 0.099 4.439 4.340 0.000 0.000 0.200 10 Q C 2.457 178.324 176.000 -0.221 0.000 0.964 10 Q CA 0.796 56.511 55.803 -0.146 0.000 0.855 10 Q CB -0.305 28.366 28.738 -0.111 0.000 0.918 10 Q HN 0.482 nan 8.270 nan 0.000 0.444 11 L N 0.286 121.364 121.223 -0.242 0.000 2.046 11 L HA -0.219 4.121 4.340 0.000 0.000 0.208 11 L C 2.271 178.914 176.870 -0.378 0.000 1.077 11 L CA 1.081 55.731 54.840 -0.317 0.000 0.747 11 L CB -0.474 41.351 42.059 -0.390 0.000 0.896 11 L HN 0.264 nan 8.230 nan 0.000 0.432 12 L N -0.417 120.563 121.223 -0.405 0.000 2.056 12 L HA -0.225 4.115 4.340 0.000 0.000 0.207 12 L C 2.309 178.920 176.870 -0.433 0.000 1.078 12 L CA 1.324 55.812 54.840 -0.586 0.000 0.749 12 L CB -0.522 41.026 42.059 -0.851 0.000 0.901 12 L HN 0.266 nan 8.230 nan 0.000 0.433 13 D N 0.708 120.967 120.400 -0.235 0.000 2.117 13 D HA -0.197 4.443 4.640 0.000 0.000 0.197 13 D C 1.875 178.056 176.300 -0.198 0.000 0.987 13 D CA 1.282 55.222 54.000 -0.100 0.000 0.829 13 D CB -0.001 40.748 40.800 -0.085 0.000 0.961 13 D HN 0.478 nan 8.370 nan 0.000 0.460 14 I N -3.194 117.173 120.570 -0.338 0.000 3.793 14 I HA 0.221 4.391 4.170 0.000 0.000 0.315 14 I C -0.087 175.845 176.117 -0.309 0.000 1.275 14 I CA -0.097 60.923 61.300 -0.467 0.000 1.214 14 I CB -0.252 37.206 38.000 -0.903 0.000 1.018 14 I HN -0.163 nan 8.210 nan 0.000 0.439 15 K N 0.990 121.185 120.400 -0.341 0.000 3.125 15 K HA -0.190 4.130 4.320 0.000 0.000 0.268 15 K C 1.009 177.345 176.600 -0.440 0.000 1.078 15 K CA 0.366 56.355 56.287 -0.498 0.000 0.775 15 K CB -1.443 30.840 32.500 -0.361 0.000 1.253 15 K HN 0.657 nan 8.250 nan 0.000 0.486 16 A N -0.165 122.442 122.820 -0.355 0.000 2.119 16 A HA 0.163 4.483 4.320 0.000 0.000 0.216 16 A C 0.654 178.038 177.584 -0.334 0.000 1.152 16 A CA 0.859 52.740 52.037 -0.260 0.000 0.708 16 A CB 0.648 19.507 19.000 -0.235 0.000 0.805 16 A HN 0.102 nan 8.150 nan 0.000 0.460 17 V N -0.462 119.180 119.914 -0.453 0.000 2.638 17 V HA 0.441 4.561 4.120 0.000 0.000 0.306 17 V C -1.590 174.259 176.094 -0.408 0.000 1.052 17 V CA -0.679 61.404 62.300 -0.363 0.000 0.885 17 V CB 1.447 33.035 31.823 -0.390 0.000 0.999 17 V HN 0.327 nan 8.190 nan 0.000 0.424 18 Y N 4.439 124.735 120.300 -0.007 0.000 2.376 18 Y HA 0.697 5.247 4.550 -0.000 0.000 0.340 18 Y C -0.170 175.836 175.900 0.175 0.000 0.965 18 Y CA -0.755 57.418 58.100 0.122 0.000 1.078 18 Y CB 1.878 40.519 38.460 0.301 0.000 1.193 18 Y HN 0.397 nan 8.280 nan 0.000 0.452 19 L N 4.847 126.230 121.223 0.266 0.000 2.325 19 L HA 0.560 4.901 4.340 0.000 0.000 0.281 19 L C -0.359 176.633 176.870 0.203 0.000 1.004 19 L CA -0.781 54.170 54.840 0.186 0.000 0.823 19 L CB 1.238 43.329 42.059 0.053 0.000 1.236 19 L HN 0.520 nan 8.230 nan 0.000 0.415 20 K N 4.029 124.535 120.400 0.176 0.000 3.146 20 K HA 0.237 4.557 4.320 0.000 0.000 0.168 20 K C -2.085 174.525 176.600 0.017 0.000 1.075 20 K CA -1.317 54.998 56.287 0.046 0.000 0.843 20 K CB 1.353 33.762 32.500 -0.150 0.000 1.002 20 K HN 0.244 nan 8.250 nan 0.000 0.597 21 P HA -0.140 nan 4.420 nan 0.000 0.219 21 P C 0.777 178.196 177.300 0.199 0.000 1.146 21 P CA 1.185 64.368 63.100 0.139 0.000 0.808 21 P CB 0.600 32.374 31.700 0.123 0.000 0.779 22 E N -0.934 119.318 120.200 0.087 0.000 2.479 22 E HA 0.003 4.353 4.350 0.000 0.000 0.193 22 E C -0.068 176.524 176.600 -0.014 0.000 1.049 22 E CA 0.172 56.597 56.400 0.042 0.000 0.870 22 E CB -0.088 29.630 29.700 0.030 0.000 0.944 22 E HN -0.045 nan 8.360 nan 0.000 0.492 23 D N 0.287 120.662 120.400 -0.042 0.000 2.978 23 D HA 0.109 4.749 4.640 0.000 0.000 0.268 23 D C -2.725 173.440 176.300 -0.226 0.000 1.252 23 D CA -1.694 52.234 54.000 -0.120 0.000 0.771 23 D CB 0.699 41.418 40.800 -0.135 0.000 1.361 23 D HN -0.050 nan 8.370 nan 0.000 0.558 24 P HA 0.179 nan 4.420 nan 0.000 0.272 24 P C 0.059 177.170 177.300 -0.315 0.000 1.230 24 P CA -0.245 62.764 63.100 -0.152 0.000 0.788 24 P CB 0.642 32.443 31.700 0.169 0.000 0.949 25 F N -0.283 119.656 119.950 -0.018 0.000 2.440 25 F HA 0.246 4.773 4.527 0.000 0.000 0.323 25 F C 1.469 177.264 175.800 -0.009 0.000 1.192 25 F CA 0.514 58.519 58.000 0.008 0.000 1.252 25 F CB 0.013 39.063 39.000 0.084 0.000 1.214 25 F HN 0.109 nan 8.300 nan 0.000 0.578 26 T N 0.871 115.577 114.554 0.254 0.000 2.829 26 T HA 0.277 4.627 4.350 0.000 0.000 0.280 26 T C -0.960 173.964 174.700 0.373 0.000 0.999 26 T CA -0.523 61.693 62.100 0.194 0.000 0.983 26 T CB 0.705 69.658 68.868 0.141 0.000 0.968 26 T HN 0.245 nan 8.240 nan 0.000 0.446 27 W N 1.009 122.415 121.300 0.176 0.000 2.436 27 W HA 0.584 5.244 4.660 0.000 0.000 0.347 27 W C 1.373 177.964 176.519 0.121 0.000 1.136 27 W CA -1.789 55.652 57.345 0.159 0.000 1.286 27 W CB 0.236 29.804 29.460 0.181 0.000 1.253 27 W HN 0.818 nan 8.180 nan 0.000 0.617 28 A N 1.062 124.070 122.820 0.313 0.000 1.927 28 A HA -0.284 4.036 4.320 0.000 0.000 0.220 28 A C 2.090 179.789 177.584 0.192 0.000 1.185 28 A CA 3.133 55.284 52.037 0.189 0.000 0.639 28 A CB -1.232 17.836 19.000 0.113 0.000 0.820 28 A HN 0.623 nan 8.150 nan 0.000 0.451 29 S N -2.038 113.810 115.700 0.247 0.000 2.442 29 S HA 0.237 4.707 4.470 0.000 0.000 0.236 29 S C 1.654 176.370 174.600 0.193 0.000 1.007 29 S CA 1.485 59.813 58.200 0.214 0.000 0.965 29 S CB -0.506 62.847 63.200 0.255 0.000 0.773 29 S HN 2.068 nan 8.310 nan 0.000 0.504 30 G N 0.487 109.419 108.800 0.219 0.000 2.201 30 G HA2 -0.193 3.767 3.960 0.000 0.000 0.212 30 G HA3 -0.193 3.767 3.960 0.000 0.000 0.212 30 G C 0.031 175.023 174.900 0.154 0.000 0.994 30 G CA -0.145 45.050 45.100 0.159 0.000 0.644 30 G HN 0.536 nan 8.290 nan 0.000 0.508 31 I N 2.093 122.785 120.570 0.204 0.000 2.710 31 I HA 0.185 4.355 4.170 0.000 0.000 0.286 31 I C 0.520 176.656 176.117 0.032 0.000 1.181 31 I CA 0.102 61.488 61.300 0.144 0.000 1.430 31 I CB 0.614 38.717 38.000 0.172 0.000 1.367 31 I HN -0.117 nan 8.210 nan 0.000 0.577 32 K N 4.987 125.445 120.400 0.098 0.000 2.258 32 K HA 0.304 4.624 4.320 0.000 0.000 0.284 32 K C -0.379 176.218 176.600 -0.006 0.000 1.051 32 K CA -0.200 56.139 56.287 0.086 0.000 0.923 32 K CB 1.521 34.113 32.500 0.153 0.000 1.046 32 K HN 0.526 nan 8.250 nan 0.000 0.474 33 S N 3.421 118.884 115.700 -0.395 0.000 2.473 33 S HA 0.402 4.872 4.470 0.000 0.000 0.307 33 S C -1.927 172.357 174.600 -0.527 0.000 1.094 33 S CA -1.668 55.941 58.200 -0.984 0.000 1.070 33 S CB 1.192 63.676 63.200 -1.193 0.000 1.019 33 S HN 0.300 nan 8.310 nan 0.000 0.480 34 P HA 0.203 nan 4.420 nan 0.000 0.245 34 P C 0.069 177.321 177.300 -0.079 0.000 1.212 34 P CA 0.291 63.137 63.100 -0.424 0.000 0.774 34 P CB -0.021 31.256 31.700 -0.705 0.000 0.999 35 I N -0.487 120.028 120.570 -0.091 0.000 2.533 35 I HA 0.440 4.610 4.170 0.000 0.000 0.290 35 I C -1.655 174.521 176.117 0.098 0.000 1.056 35 I CA -1.483 59.854 61.300 0.062 0.000 1.057 35 I CB 2.162 40.127 38.000 -0.058 0.000 1.240 35 I HN -0.283 nan 8.210 nan 0.000 0.423 36 Y N 6.010 126.210 120.300 -0.166 0.000 2.409 36 Y HA 0.629 5.179 4.550 -0.000 0.000 0.343 36 Y C -1.138 174.785 175.900 0.038 0.000 0.973 36 Y CA -0.467 57.432 58.100 -0.334 0.000 1.064 36 Y CB 2.007 39.772 38.460 -1.158 0.000 1.207 36 Y HN 0.493 nan 8.280 nan 0.000 0.452 37 T N 5.536 119.627 114.554 -0.771 0.000 2.848 37 T HA 0.255 4.606 4.350 0.000 0.000 0.285 37 T C -1.762 172.454 174.700 -0.807 0.000 0.995 37 T CA -0.588 61.183 62.100 -0.548 0.000 0.970 37 T CB 0.947 69.748 68.868 -0.113 0.000 0.976 37 T HN 0.546 nan 8.240 nan 0.000 0.441 38 D N 2.229 122.344 120.400 -0.475 0.000 2.378 38 D HA 0.261 4.901 4.640 0.000 0.000 0.265 38 D C 0.405 176.650 176.300 -0.091 0.000 1.229 38 D CA -0.548 53.328 54.000 -0.205 0.000 0.914 38 D CB 0.326 41.138 40.800 0.019 0.000 1.140 38 D HN 0.171 nan 8.370 nan 0.000 0.516 39 N N 1.606 120.256 118.700 -0.082 0.000 2.571 39 N HA -0.006 4.734 4.740 0.000 0.000 0.189 39 N C 1.366 176.932 175.510 0.093 0.000 1.154 39 N CA 0.255 53.288 53.050 -0.029 0.000 0.907 39 N CB 0.185 38.643 38.487 -0.049 0.000 0.977 39 N HN 0.458 nan 8.380 nan 0.000 0.449 40 R N 0.159 120.715 120.500 0.093 0.000 2.152 40 R HA -0.055 4.285 4.340 0.000 0.000 0.232 40 R C 2.064 178.425 176.300 0.103 0.000 1.117 40 R CA 1.040 57.206 56.100 0.110 0.000 0.981 40 R CB -0.405 29.938 30.300 0.071 0.000 0.870 40 R HN 0.181 nan 8.270 nan 0.000 0.451 41 V N 0.005 119.982 119.914 0.106 0.000 2.759 41 V HA -0.166 3.954 4.120 0.000 0.000 0.256 41 V C 2.275 178.503 176.094 0.224 0.000 1.080 41 V CA 1.997 64.391 62.300 0.157 0.000 1.101 41 V CB -0.846 31.083 31.823 0.176 0.000 0.698 41 V HN 0.398 nan 8.190 nan 0.000 0.477 42 T N -0.584 114.066 114.554 0.161 0.000 2.822 42 T HA -0.184 4.166 4.350 0.000 0.000 0.270 42 T C 1.801 176.623 174.700 0.203 0.000 1.064 42 T CA 2.045 64.256 62.100 0.185 0.000 1.131 42 T CB -0.890 68.069 68.868 0.152 0.000 0.858 42 T HN 0.540 nan 8.240 nan 0.000 0.483 43 L N 0.842 122.146 121.223 0.135 0.000 2.265 43 L HA 0.024 4.364 4.340 0.000 0.000 0.215 43 L C 2.572 179.447 176.870 0.007 0.000 1.117 43 L CA 0.946 55.804 54.840 0.030 0.000 0.782 43 L CB -0.371 41.650 42.059 -0.063 0.000 0.914 43 L HN 0.290 nan 8.230 nan 0.000 0.441 44 S N -2.019 113.692 115.700 0.018 0.000 2.556 44 S HA 0.123 4.593 4.470 0.000 0.000 0.216 44 S C -0.243 174.138 174.600 -0.366 0.000 0.970 44 S CA -0.096 58.004 58.200 -0.167 0.000 0.912 44 S CB 0.076 63.147 63.200 -0.216 0.000 0.790 44 S HN 0.225 nan 8.310 nan 0.000 0.504 45 Y N 0.965 121.266 120.300 0.002 0.000 2.686 45 Y HA 0.354 4.904 4.550 0.000 0.000 0.331 45 Y C -2.196 173.708 175.900 0.006 0.000 0.996 45 Y CA -2.383 55.718 58.100 0.002 0.000 1.293 45 Y CB 0.874 39.334 38.460 -0.000 0.000 1.092 45 Y HN 0.037 nan 8.280 nan 0.000 0.524 46 P HA -0.277 nan 4.420 nan 0.000 0.217 46 P C 1.742 179.086 177.300 0.072 0.000 1.151 46 P CA 1.669 64.803 63.100 0.056 0.000 0.849 46 P CB 0.435 32.148 31.700 0.021 0.000 0.787 47 K N -0.793 119.659 120.400 0.087 0.000 2.026 47 K HA -0.127 4.193 4.320 0.000 0.000 0.208 47 K C 1.716 178.354 176.600 0.063 0.000 1.048 47 K CA 2.023 58.350 56.287 0.067 0.000 0.929 47 K CB -0.612 31.926 32.500 0.064 0.000 0.713 47 K HN 0.076 nan 8.250 nan 0.000 0.439 48 T N 0.674 115.279 114.554 0.084 0.000 2.812 48 T HA -0.078 4.272 4.350 0.000 0.000 0.264 48 T C 1.878 176.623 174.700 0.076 0.000 1.042 48 T CA 1.062 63.194 62.100 0.054 0.000 1.140 48 T CB -0.150 68.736 68.868 0.029 0.000 0.870 48 T HN 0.321 nan 8.240 nan 0.000 0.445 49 R N 0.995 121.561 120.500 0.110 0.000 2.073 49 R HA -0.139 4.201 4.340 0.000 0.000 0.234 49 R C 1.871 178.235 176.300 0.108 0.000 1.134 49 R CA 1.757 57.933 56.100 0.127 0.000 0.952 49 R CB -0.278 30.087 30.300 0.109 0.000 0.850 49 R HN 0.243 nan 8.270 nan 0.000 0.433 50 D N 0.777 121.223 120.400 0.077 0.000 2.104 50 D HA -0.201 4.439 4.640 0.000 0.000 0.194 50 D C 1.849 178.188 176.300 0.064 0.000 0.994 50 D CA 1.012 55.052 54.000 0.065 0.000 0.830 50 D CB -0.303 40.525 40.800 0.046 0.000 0.959 50 D HN 0.160 nan 8.370 nan 0.000 0.452 51 L N 0.763 122.015 121.223 0.048 0.000 2.012 51 L HA -0.150 4.190 4.340 0.000 0.000 0.210 51 L C 2.180 179.063 176.870 0.021 0.000 1.073 51 L CA 1.438 56.294 54.840 0.027 0.000 0.748 51 L CB -0.491 41.573 42.059 0.009 0.000 0.891 51 L HN 0.036 nan 8.230 nan 0.000 0.431 52 I N -0.693 119.898 120.570 0.034 0.000 2.142 52 I HA -0.231 3.939 4.170 0.000 0.000 0.240 52 I C 2.388 178.590 176.117 0.142 0.000 1.078 52 I CA 1.060 62.366 61.300 0.009 0.000 1.343 52 I CB -0.432 37.595 38.000 0.045 0.000 1.046 52 I HN 0.279 nan 8.210 nan 0.000 0.405 53 E N 0.756 121.105 120.200 0.248 0.000 2.072 53 E HA -0.164 4.186 4.350 0.000 0.000 0.191 53 E C 1.846 178.585 176.600 0.231 0.000 0.985 53 E CA 0.999 57.594 56.400 0.325 0.000 0.801 53 E CB -0.704 29.119 29.700 0.205 0.000 0.750 53 E HN 0.477 nan 8.360 nan 0.000 0.452 54 N N 0.775 119.556 118.700 0.134 0.000 2.166 54 N HA -0.101 4.639 4.740 0.000 0.000 0.186 54 N C 1.918 177.483 175.510 0.090 0.000 1.019 54 N CA 1.337 54.445 53.050 0.097 0.000 0.856 54 N CB -0.649 37.874 38.487 0.060 0.000 0.993 54 N HN 0.306 nan 8.380 nan 0.000 0.426 55 G N 0.399 109.232 108.800 0.056 0.000 2.459 55 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 55 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 55 G C 1.332 176.259 174.900 0.046 0.000 1.183 55 G CA 0.356 45.455 45.100 -0.001 0.000 0.776 55 G HN 0.163 nan 8.290 nan 0.000 0.552 56 F N 0.690 120.670 119.950 0.050 0.000 2.091 56 F HA -0.126 4.401 4.527 0.000 0.000 0.299 56 F C 2.965 178.816 175.800 0.085 0.000 1.103 56 F CA 1.106 59.148 58.000 0.069 0.000 1.228 56 F CB -0.778 38.263 39.000 0.068 0.000 0.984 56 F HN -0.017 nan 8.300 nan 0.000 0.477 57 V N -0.245 119.839 119.914 0.283 0.000 2.287 57 V HA -0.261 3.859 4.120 0.000 0.000 0.248 57 V C 2.413 178.590 176.094 0.139 0.000 1.053 57 V CA 1.943 64.349 62.300 0.178 0.000 1.027 57 V CB -0.506 31.392 31.823 0.124 0.000 0.646 57 V HN 0.233 nan 8.190 nan 0.000 0.447 58 E N -0.288 119.977 120.200 0.109 0.000 2.085 58 E HA -0.215 4.135 4.350 0.000 0.000 0.194 58 E C 2.363 179.006 176.600 0.071 0.000 0.994 58 E CA 1.944 58.385 56.400 0.067 0.000 0.801 58 E CB -0.684 29.041 29.700 0.042 0.000 0.743 58 E HN 0.564 nan 8.360 nan 0.000 0.453 59 T N 0.330 114.958 114.554 0.123 0.000 2.904 59 T HA 0.004 4.354 4.350 0.000 0.000 0.267 59 T C 1.994 176.829 174.700 0.225 0.000 1.059 59 T CA 0.446 62.654 62.100 0.179 0.000 1.137 59 T CB -0.064 68.914 68.868 0.183 0.000 0.879 59 T HN 0.035 nan 8.240 nan 0.000 0.467 60 I N 0.304 121.030 120.570 0.260 0.000 2.202 60 I HA -0.100 4.070 4.170 0.000 0.000 0.242 60 I C 2.641 178.872 176.117 0.189 0.000 1.091 60 I CA 1.232 62.733 61.300 0.335 0.000 1.368 60 I CB -0.262 37.936 38.000 0.330 0.000 1.058 60 I HN 0.139 nan 8.210 nan 0.000 0.410 61 K N 0.841 121.311 120.400 0.115 0.000 2.113 61 K HA -0.198 4.122 4.320 0.000 0.000 0.208 61 K C 2.182 178.771 176.600 -0.018 0.000 1.047 61 K CA 1.680 58.000 56.287 0.055 0.000 0.928 61 K CB -0.205 32.319 32.500 0.041 0.000 0.716 61 K HN 0.360 nan 8.250 nan 0.000 0.446 62 A N 0.257 123.023 122.820 -0.091 0.000 1.855 62 A HA -0.116 4.205 4.320 0.000 0.000 0.213 62 A C 1.660 179.014 177.584 -0.383 0.000 1.195 62 A CA 1.295 53.174 52.037 -0.264 0.000 0.610 62 A CB -0.591 18.173 19.000 -0.393 0.000 0.837 62 A HN 0.307 nan 8.150 nan 0.000 0.444 63 H N -2.655 116.262 119.070 -0.255 0.000 2.482 63 H HA 0.181 4.737 4.556 0.000 0.000 0.286 63 H C -0.347 174.561 175.328 -0.699 0.000 1.017 63 H CA 0.967 56.675 56.048 -0.567 0.000 1.322 63 H CB 0.171 29.399 29.762 -0.889 0.000 1.426 63 H HN 0.455 nan 8.280 nan 0.000 0.546 64 F N 0.690 120.711 119.950 0.118 0.000 2.597 64 F HA 0.266 4.793 4.527 0.000 0.000 0.336 64 F C -1.815 174.015 175.800 0.050 0.000 1.432 64 F CA -2.646 55.403 58.000 0.081 0.000 1.120 64 F CB 1.141 40.193 39.000 0.086 0.000 1.253 64 F HN 0.015 nan 8.300 nan 0.000 0.546 65 P HA -0.154 nan 4.420 nan 0.000 0.222 65 P C 0.631 177.990 177.300 0.098 0.000 1.147 65 P CA 1.372 64.525 63.100 0.089 0.000 0.790 65 P CB 0.343 32.064 31.700 0.036 0.000 0.780 66 E N -0.253 120.017 120.200 0.117 0.000 2.476 66 E HA 0.065 4.415 4.350 0.000 0.000 0.191 66 E C 0.475 177.126 176.600 0.084 0.000 1.064 66 E CA -0.368 56.084 56.400 0.088 0.000 0.866 66 E CB 0.116 29.863 29.700 0.078 0.000 0.952 66 E HN 0.025 nan 8.360 nan 0.000 0.492 67 V N 1.748 121.727 119.914 0.108 0.000 2.617 67 V HA -0.124 3.996 4.120 0.000 0.000 0.304 67 V C 0.609 176.729 176.094 0.043 0.000 1.040 67 V CA 1.014 63.354 62.300 0.067 0.000 1.149 67 V CB 0.832 32.705 31.823 0.082 0.000 0.914 67 V HN 0.216 nan 8.190 nan 0.000 0.487 68 E N 4.350 124.562 120.200 0.019 0.000 2.514 68 E HA 0.311 4.661 4.350 0.000 0.000 0.215 68 E C -0.393 176.213 176.600 0.009 0.000 0.946 68 E CA 0.155 56.564 56.400 0.016 0.000 1.038 68 E CB 1.598 31.303 29.700 0.008 0.000 1.069 68 E HN 0.491 nan 8.360 nan 0.000 0.503 69 V N 1.493 121.405 119.914 -0.004 0.000 2.891 69 V HA 0.286 4.406 4.120 0.000 0.000 0.304 69 V C -1.871 174.214 176.094 -0.015 0.000 1.171 69 V CA -0.927 61.367 62.300 -0.009 0.000 0.943 69 V CB 1.831 33.628 31.823 -0.043 0.000 1.037 69 V HN -0.020 nan 8.190 nan 0.000 0.427 70 I N 5.659 126.249 120.570 0.034 0.000 2.331 70 I HA 0.696 4.866 4.170 0.000 0.000 0.292 70 I C 0.488 176.601 176.117 -0.006 0.000 0.998 70 I CA -0.127 61.213 61.300 0.066 0.000 1.267 70 I CB 1.206 39.314 38.000 0.181 0.000 1.386 70 I HN 0.838 nan 8.210 nan 0.000 0.476 71 A N 5.194 127.971 122.820 -0.072 0.000 2.330 71 A HA 0.782 5.102 4.320 0.000 0.000 0.313 71 A C 0.151 177.706 177.584 -0.049 0.000 1.124 71 A CA -0.522 51.394 52.037 -0.202 0.000 0.774 71 A CB 1.319 20.215 19.000 -0.174 0.000 1.198 71 A HN 0.802 nan 8.150 nan 0.000 0.465 72 G N 1.056 109.853 108.800 -0.005 0.000 2.377 72 G HA2 0.505 4.465 3.960 0.000 0.000 0.299 72 G HA3 0.505 4.465 3.960 0.000 0.000 0.299 72 G C -0.054 174.900 174.900 0.090 0.000 1.150 72 G CA -0.260 44.933 45.100 0.156 0.000 0.847 72 G HN 0.690 nan 8.290 nan 0.000 0.501 73 T N 1.455 116.051 114.554 0.069 0.000 2.834 73 T HA 0.436 4.786 4.350 0.000 0.000 0.298 73 T C 0.858 175.595 174.700 0.061 0.000 0.966 73 T CA 0.060 62.194 62.100 0.055 0.000 1.141 73 T CB 1.145 70.038 68.868 0.042 0.000 0.905 73 T HN 0.828 nan 8.240 nan 0.000 0.535 74 A N 3.577 126.439 122.820 0.070 0.000 2.520 74 A HA 0.342 4.662 4.320 0.000 0.000 0.245 74 A C 1.376 178.973 177.584 0.022 0.000 1.072 74 A CA -0.279 51.782 52.037 0.041 0.000 0.761 74 A CB -0.010 19.044 19.000 0.089 0.000 1.004 74 A HN 0.882 nan 8.150 nan 0.000 0.499 75 T N 2.091 116.649 114.554 0.005 0.000 3.034 75 T HA 0.170 4.520 4.350 0.000 0.000 0.248 75 T C 2.175 176.867 174.700 -0.013 0.000 1.040 75 T CA 0.858 62.941 62.100 -0.027 0.000 1.107 75 T CB 0.009 68.858 68.868 -0.031 0.000 0.932 75 T HN 0.861 nan 8.240 nan 0.000 0.474 76 A N 1.385 124.219 122.820 0.024 0.000 2.019 76 A HA 0.151 4.471 4.320 0.000 0.000 0.219 76 A C 2.383 180.053 177.584 0.143 0.000 1.164 76 A CA 1.688 53.764 52.037 0.065 0.000 0.644 76 A CB -1.034 18.008 19.000 0.070 0.000 0.805 76 A HN 0.490 nan 8.150 nan 0.000 0.449 77 G N -0.589 108.283 108.800 0.120 0.000 2.712 77 G HA2 0.040 4.000 3.960 0.000 0.000 0.212 77 G HA3 0.040 4.000 3.960 0.000 0.000 0.212 77 G C 1.371 176.353 174.900 0.136 0.000 1.142 77 G CA 0.649 45.847 45.100 0.164 0.000 0.789 77 G HN 0.472 nan 8.290 nan 0.000 0.535 78 I N 1.327 121.940 120.570 0.071 0.000 2.179 78 I HA -0.111 4.059 4.170 0.000 0.000 0.242 78 I C -0.139 175.942 176.117 -0.060 0.000 1.088 78 I CA 1.098 62.444 61.300 0.076 0.000 1.357 78 I CB -0.660 37.280 38.000 -0.101 0.000 1.051 78 I HN 0.111 nan 8.210 nan 0.000 0.409 79 P HA -0.140 nan 4.420 nan 0.000 0.217 79 P C 1.434 178.544 177.300 -0.316 0.000 1.150 79 P CA 1.481 64.403 63.100 -0.296 0.000 0.832 79 P CB -0.204 31.269 31.700 -0.378 0.000 0.787 80 H N -0.930 118.077 119.070 -0.106 0.000 2.326 80 H HA 0.000 4.556 4.556 0.000 0.000 0.301 80 H C 2.243 177.421 175.328 -0.251 0.000 1.081 80 H CA 1.889 57.857 56.048 -0.134 0.000 1.334 80 H CB -1.149 28.552 29.762 -0.101 0.000 1.385 80 H HN 0.156 nan 8.280 nan 0.000 0.504 81 G N 0.641 109.390 108.800 -0.085 0.000 2.422 81 G HA2 -0.184 3.776 3.960 0.000 0.000 0.218 81 G HA3 -0.184 3.776 3.960 0.000 0.000 0.218 81 G C 2.003 176.697 174.900 -0.343 0.000 1.146 81 G CA 1.067 46.143 45.100 -0.040 0.000 0.769 81 G HN 0.500 nan 8.290 nan 0.000 0.547 82 A N 0.725 123.066 122.820 -0.797 0.000 1.898 82 A HA 0.078 4.398 4.320 0.000 0.000 0.216 82 A C 2.388 179.674 177.584 -0.498 0.000 1.181 82 A CA 1.203 52.547 52.037 -1.157 0.000 0.620 82 A CB -0.319 18.120 19.000 -0.935 0.000 0.819 82 A HN 0.372 nan 8.150 nan 0.000 0.442 83 I N -0.371 120.018 120.570 -0.301 0.000 2.252 83 I HA -0.245 3.925 4.170 0.000 0.000 0.245 83 I C 2.266 178.328 176.117 -0.093 0.000 1.102 83 I CA 1.190 62.397 61.300 -0.155 0.000 1.385 83 I CB -0.355 37.592 38.000 -0.087 0.000 1.064 83 I HN 0.300 nan 8.210 nan 0.000 0.414 84 I N 0.991 121.508 120.570 -0.089 0.000 2.118 84 I HA -0.353 3.817 4.170 0.000 0.000 0.241 84 I C 2.824 178.931 176.117 -0.016 0.000 1.070 84 I CA 1.677 62.956 61.300 -0.034 0.000 1.327 84 I CB -0.579 37.375 38.000 -0.077 0.000 1.034 84 I HN 0.201 nan 8.210 nan 0.000 0.405 85 A N 0.311 123.110 122.820 -0.036 0.000 1.908 85 A HA -0.323 3.997 4.320 0.000 0.000 0.218 85 A C 2.000 179.582 177.584 -0.002 0.000 1.181 85 A CA 2.416 54.467 52.037 0.024 0.000 0.627 85 A CB -0.859 18.196 19.000 0.093 0.000 0.818 85 A HN 0.518 nan 8.150 nan 0.000 0.445 86 D N -0.692 119.676 120.400 -0.053 0.000 2.097 86 D HA -0.162 4.478 4.640 0.000 0.000 0.195 86 D C 1.927 178.221 176.300 -0.010 0.000 0.989 86 D CA 1.749 55.727 54.000 -0.036 0.000 0.827 86 D CB -0.120 40.642 40.800 -0.063 0.000 0.966 86 D HN 0.457 nan 8.370 nan 0.000 0.456 87 K N -0.783 119.614 120.400 -0.005 0.000 2.097 87 K HA -0.039 4.281 4.320 0.000 0.000 0.206 87 K C 1.883 178.498 176.600 0.024 0.000 1.049 87 K CA 1.066 57.361 56.287 0.014 0.000 0.933 87 K CB -0.048 32.468 32.500 0.027 0.000 0.717 87 K HN 0.308 nan 8.250 nan 0.000 0.442 88 M N 0.220 119.839 119.600 0.031 0.000 2.495 88 M HA 0.033 4.513 4.480 0.000 0.000 0.237 88 M C -0.331 175.990 176.300 0.036 0.000 1.131 88 M CA 0.360 55.684 55.300 0.040 0.000 1.032 88 M CB 0.381 33.014 32.600 0.055 0.000 1.513 88 M HN 0.000 nan 8.290 nan 0.000 0.488 89 T N 1.859 116.430 114.554 0.028 0.000 3.795 89 T HA -0.162 4.188 4.350 0.000 0.000 0.370 89 T C -0.211 174.512 174.700 0.037 0.000 0.761 89 T CA 0.601 62.718 62.100 0.028 0.000 1.923 89 T CB -1.833 67.049 68.868 0.022 0.000 1.795 89 T HN 0.376 nan 8.240 nan 0.000 0.762 90 L N -0.111 121.141 121.223 0.049 0.000 2.333 90 L HA 0.536 4.876 4.340 0.000 0.000 0.269 90 L C -1.919 174.999 176.870 0.080 0.000 1.010 90 L CA -2.894 51.981 54.840 0.059 0.000 0.818 90 L CB 1.547 43.645 42.059 0.066 0.000 1.306 90 L HN -0.092 nan 8.230 nan 0.000 0.430 91 P HA -0.067 nan 4.420 nan 0.000 0.263 91 P C -1.251 176.137 177.300 0.148 0.000 1.175 91 P CA 0.363 63.512 63.100 0.081 0.000 0.761 91 P CB 0.214 31.933 31.700 0.033 0.000 0.794 92 F N 2.922 122.874 119.950 0.003 0.000 2.522 92 F HA 0.711 5.238 4.527 -0.000 0.000 0.324 92 F C -0.490 175.320 175.800 0.017 0.000 1.077 92 F CA -0.670 57.338 58.000 0.013 0.000 0.944 92 F CB 1.353 40.369 39.000 0.027 0.000 1.175 92 F HN 0.409 nan 8.300 nan 0.000 0.468 93 A N 4.010 126.263 122.820 -0.946 0.000 2.564 93 A HA 0.799 5.119 4.320 0.000 0.000 0.288 93 A C -2.111 174.877 177.584 -0.993 0.000 1.164 93 A CA -0.542 51.042 52.037 -0.755 0.000 0.712 93 A CB 1.316 20.080 19.000 -0.393 0.000 1.303 93 A HN 1.006 nan 8.150 nan 0.000 0.418 94 Y N -1.908 118.044 120.300 -0.581 0.000 2.609 94 Y HA 0.844 5.394 4.550 -0.000 0.000 0.342 94 Y C -1.157 174.629 175.900 -0.191 0.000 1.058 94 Y CA -1.511 56.367 58.100 -0.370 0.000 1.055 94 Y CB 1.170 39.513 38.460 -0.195 0.000 1.292 94 Y HN 0.458 nan 8.280 nan 0.000 0.476 95 I N 3.337 123.953 120.570 0.077 0.000 2.382 95 I HA 0.447 4.617 4.170 0.000 0.000 0.286 95 I C -0.313 175.854 176.117 0.082 0.000 1.002 95 I CA -0.918 60.386 61.300 0.006 0.000 1.135 95 I CB 1.485 39.468 38.000 -0.028 0.000 1.288 95 I HN 0.585 nan 8.210 nan 0.000 0.448 96 R N 3.019 123.555 120.500 0.061 0.000 2.756 96 R HA 0.032 4.372 4.340 0.000 0.000 0.264 96 R C 1.338 177.657 176.300 0.032 0.000 1.026 96 R CA 0.253 56.395 56.100 0.070 0.000 1.121 96 R CB 0.381 30.703 30.300 0.036 0.000 0.999 96 R HN 0.806 nan 8.270 nan 0.000 0.449 97 S N 1.483 117.202 115.700 0.032 0.000 2.406 97 S HA -0.076 4.394 4.470 0.000 0.000 0.228 97 S C 0.322 174.923 174.600 0.002 0.000 1.020 97 S CA 0.636 58.843 58.200 0.012 0.000 0.965 97 S CB 0.018 63.225 63.200 0.012 0.000 0.798 97 S HN 0.587 nan 8.310 nan 0.000 0.488 98 K N 0.776 121.179 120.400 0.005 0.000 2.480 98 K HA 0.617 4.937 4.320 0.000 0.000 0.258 98 K C -3.356 173.242 176.600 -0.004 0.000 0.990 98 K CA -2.596 53.689 56.287 -0.002 0.000 0.857 98 K CB 0.373 32.873 32.500 -0.000 0.000 1.384 98 K HN -0.123 nan 8.250 nan 0.000 0.446 107 Q N 0.093 119.854 119.800 -0.065 0.000 2.376 107 Q HA 0.331 4.671 4.340 0.000 0.000 0.206 107 Q C 0.299 176.235 176.000 -0.107 0.000 0.921 107 Q CA 0.489 56.252 55.803 -0.067 0.000 0.911 107 Q CB 0.577 29.286 28.738 -0.048 0.000 1.032 107 Q HN 0.817 nan 8.270 nan 0.000 0.510 108 I N 2.315 122.806 120.570 -0.131 0.000 2.416 108 I HA 0.032 4.202 4.170 0.000 0.000 0.288 108 I C 0.093 176.047 176.117 -0.271 0.000 1.051 108 I CA -0.116 61.067 61.300 -0.195 0.000 1.375 108 I CB 0.702 38.602 38.000 -0.167 0.000 1.407 108 I HN -0.031 nan 8.210 nan 0.000 0.516 109 E N 5.061 124.980 120.200 -0.468 0.000 2.191 109 E HA 0.674 5.024 4.350 0.000 0.000 0.278 109 E C 0.334 176.616 176.600 -0.529 0.000 0.972 109 E CA -0.131 55.910 56.400 -0.598 0.000 0.804 109 E CB 1.945 30.978 29.700 -1.112 0.000 1.110 109 E HN 0.864 nan 8.360 nan 0.000 0.394 110 G N 2.317 110.930 108.800 -0.312 0.000 2.396 110 G HA2 -0.145 3.815 3.960 0.000 0.000 0.254 110 G HA3 -0.145 3.815 3.960 0.000 0.000 0.254 110 G C -0.927 173.886 174.900 -0.144 0.000 1.248 110 G CA -0.689 44.292 45.100 -0.198 0.000 1.033 110 G HN 0.488 nan 8.290 nan 0.000 0.502 111 R N -0.813 119.622 120.500 -0.108 0.000 2.502 111 R HA 0.654 4.994 4.340 0.000 0.000 0.300 111 R C -1.386 174.866 176.300 -0.080 0.000 0.984 111 R CA -0.615 55.435 56.100 -0.083 0.000 0.882 111 R CB 1.955 32.223 30.300 -0.053 0.000 1.180 111 R HN 0.727 nan 8.270 nan 0.000 0.444 112 V N 6.304 126.169 119.914 -0.082 0.000 2.525 112 V HA 0.385 4.505 4.120 0.000 0.000 0.299 112 V C -0.128 175.932 176.094 -0.057 0.000 1.034 112 V CA -0.793 61.463 62.300 -0.074 0.000 0.863 112 V CB 1.780 33.548 31.823 -0.092 0.000 0.999 112 V HN 0.672 nan 8.190 nan 0.000 0.423 113 L N 2.831 124.028 121.223 -0.043 0.000 2.439 113 L HA 0.502 4.842 4.340 0.000 0.000 0.259 113 L C 0.638 177.488 176.870 -0.033 0.000 1.129 113 L CA -0.685 54.134 54.840 -0.034 0.000 0.803 113 L CB 0.691 42.735 42.059 -0.025 0.000 1.161 113 L HN 0.545 nan 8.230 nan 0.000 0.462 114 K N 0.743 121.126 120.400 -0.028 0.000 2.472 114 K HA 0.105 4.425 4.320 0.000 0.000 0.280 114 K C 0.903 177.490 176.600 -0.022 0.000 1.028 114 K CA 1.057 57.328 56.287 -0.026 0.000 1.045 114 K CB 0.090 32.577 32.500 -0.022 0.000 0.902 114 K HN 0.826 nan 8.250 nan 0.000 0.478 115 G N 2.679 111.465 108.800 -0.023 0.000 2.179 115 G HA2 -0.335 3.625 3.960 0.000 0.000 0.260 115 G HA3 -0.335 3.625 3.960 0.000 0.000 0.260 115 G C 0.053 174.943 174.900 -0.017 0.000 0.977 115 G CA 0.378 45.468 45.100 -0.017 0.000 0.641 115 G HN 0.680 nan 8.290 nan 0.000 0.533 116 Q N 1.015 120.802 119.800 -0.023 0.000 2.263 116 Q HA 0.317 4.657 4.340 0.000 0.000 0.289 116 Q C 0.316 176.299 176.000 -0.028 0.000 1.061 116 Q CA 0.290 56.079 55.803 -0.023 0.000 0.927 116 Q CB 0.249 28.969 28.738 -0.030 0.000 1.154 116 Q HN 0.436 nan 8.270 nan 0.000 0.378 117 K N 4.606 124.994 120.400 -0.019 0.000 2.312 117 K HA 0.206 4.526 4.320 0.000 0.000 0.287 117 K C -0.389 176.185 176.600 -0.044 0.000 1.062 117 K CA 0.081 56.355 56.287 -0.022 0.000 0.934 117 K CB 0.728 33.230 32.500 0.004 0.000 1.027 117 K HN 0.594 nan 8.250 nan 0.000 0.478 118 M N 3.598 123.151 119.600 -0.078 0.000 2.253 118 M HA 0.266 4.746 4.480 0.000 0.000 0.314 118 M C -1.527 174.663 176.300 -0.184 0.000 1.019 118 M CA -0.875 54.361 55.300 -0.107 0.000 0.932 118 M CB 1.562 34.103 32.600 -0.098 0.000 1.606 118 M HN 0.255 nan 8.290 nan 0.000 0.430 119 V N 6.377 126.171 119.914 -0.199 0.000 2.398 119 V HA 0.492 4.612 4.120 0.000 0.000 0.286 119 V C -0.269 175.728 176.094 -0.161 0.000 1.026 119 V CA -0.553 61.564 62.300 -0.304 0.000 0.868 119 V CB 1.762 33.384 31.823 -0.335 0.000 0.982 119 V HN 0.791 nan 8.190 nan 0.000 0.443 120 I N 5.616 126.105 120.570 -0.135 0.000 2.359 120 I HA 0.435 4.605 4.170 0.000 0.000 0.294 120 I C -0.561 175.542 176.117 -0.024 0.000 0.987 120 I CA -0.403 60.860 61.300 -0.061 0.000 1.225 120 I CB 1.508 39.486 38.000 -0.036 0.000 1.366 120 I HN 0.319 nan 8.210 nan 0.000 0.466 121 I N 5.148 125.705 120.570 -0.023 0.000 2.404 121 I HA 0.437 4.607 4.170 0.000 0.000 0.293 121 I C -0.230 175.896 176.117 0.016 0.000 0.992 121 I CA -0.512 60.752 61.300 -0.059 0.000 1.149 121 I CB 1.465 39.337 38.000 -0.213 0.000 1.315 121 I HN 0.542 nan 8.210 nan 0.000 0.446 122 E N 4.088 124.333 120.200 0.074 0.000 2.317 122 E HA 0.272 4.622 4.350 0.000 0.000 0.270 122 E C 0.048 176.714 176.600 0.110 0.000 0.885 122 E CA -0.481 55.972 56.400 0.088 0.000 0.760 122 E CB 1.811 31.565 29.700 0.090 0.000 1.227 122 E HN 0.580 nan 8.360 nan 0.000 0.434 123 D N 3.494 123.933 120.400 0.065 0.000 2.216 123 D HA 0.018 4.658 4.640 0.000 0.000 0.208 123 D C 0.217 176.521 176.300 0.006 0.000 0.960 123 D CA 0.262 54.270 54.000 0.015 0.000 0.861 123 D CB 0.264 41.068 40.800 0.007 0.000 0.985 123 D HN 0.218 nan 8.370 nan 0.000 0.493 124 L N 0.449 121.661 121.223 -0.018 0.000 2.431 124 L HA 0.426 4.766 4.340 0.000 0.000 0.266 124 L C -1.684 175.119 176.870 -0.112 0.000 0.978 124 L CA -0.900 53.894 54.840 -0.077 0.000 0.822 124 L CB 2.213 44.184 42.059 -0.146 0.000 1.310 124 L HN -0.164 nan 8.230 nan 0.000 0.409 125 I N 4.078 124.555 120.570 -0.156 0.000 2.307 125 I HA 0.326 4.496 4.170 0.000 0.000 0.289 125 I C 0.686 176.655 176.117 -0.247 0.000 1.021 125 I CA 0.168 61.396 61.300 -0.121 0.000 1.224 125 I CB 0.726 38.684 38.000 -0.070 0.000 1.376 125 I HN 0.859 nan 8.210 nan 0.000 0.470 126 S N 4.249 119.822 115.700 -0.213 0.000 2.500 126 S HA -0.030 4.440 4.470 0.000 0.000 0.174 126 S C 1.793 176.383 174.600 -0.017 0.000 0.857 126 S CA 1.210 59.313 58.200 -0.161 0.000 0.905 126 S CB 0.045 63.094 63.200 -0.251 0.000 0.819 126 S HN 0.744 nan 8.310 nan 0.000 0.557 127 T N -1.723 112.806 114.554 -0.042 0.000 3.067 127 T HA 0.308 4.658 4.350 0.000 0.000 0.261 127 T C 1.547 176.264 174.700 0.028 0.000 1.110 127 T CA 1.285 63.387 62.100 0.004 0.000 1.113 127 T CB -0.269 68.586 68.868 -0.022 0.000 0.917 127 T HN 1.171 nan 8.240 nan 0.000 0.499 128 G N 0.439 109.260 108.800 0.035 0.000 2.184 128 G HA2 -0.249 3.711 3.960 0.000 0.000 0.264 128 G HA3 -0.249 3.711 3.960 0.000 0.000 0.264 128 G C 1.195 176.026 174.900 -0.115 0.000 0.975 128 G CA 0.184 45.320 45.100 0.061 0.000 0.642 128 G HN 0.945 nan 8.290 nan 0.000 0.536 129 G N 0.410 109.152 108.800 -0.098 0.000 2.440 129 G HA2 -0.034 3.926 3.960 0.000 0.000 0.218 129 G HA3 -0.034 3.926 3.960 0.000 0.000 0.218 129 G C 1.933 176.773 174.900 -0.099 0.000 1.154 129 G CA 2.122 47.155 45.100 -0.111 0.000 0.767 129 G HN 0.807 nan 8.290 nan 0.000 0.552 130 S N -0.482 115.174 115.700 -0.073 0.000 2.355 130 S HA -0.092 4.378 4.470 0.000 0.000 0.222 130 S C 2.324 176.893 174.600 -0.050 0.000 1.031 130 S CA 1.023 59.191 58.200 -0.054 0.000 0.993 130 S CB -0.341 62.836 63.200 -0.038 0.000 0.859 130 S HN 0.179 nan 8.310 nan 0.000 0.453 131 V N 1.891 121.781 119.914 -0.040 0.000 2.548 131 V HA -0.004 4.116 4.120 0.000 0.000 0.249 131 V C 1.769 177.813 176.094 -0.083 0.000 1.055 131 V CA 1.278 63.567 62.300 -0.019 0.000 1.065 131 V CB -0.408 31.456 31.823 0.069 0.000 0.681 131 V HN 0.435 nan 8.190 nan 0.000 0.462 132 L N -0.440 120.673 121.223 -0.182 0.000 2.156 132 L HA -0.072 4.268 4.340 0.000 0.000 0.208 132 L C 2.338 179.121 176.870 -0.145 0.000 1.095 132 L CA 1.458 56.151 54.840 -0.244 0.000 0.770 132 L CB -0.666 41.155 42.059 -0.397 0.000 0.914 132 L HN 0.298 nan 8.230 nan 0.000 0.439 133 D N 0.475 120.808 120.400 -0.111 0.000 2.117 133 D HA -0.157 4.483 4.640 0.000 0.000 0.197 133 D C 2.261 178.524 176.300 -0.061 0.000 0.987 133 D CA 1.490 55.444 54.000 -0.076 0.000 0.829 133 D CB -0.030 40.734 40.800 -0.061 0.000 0.961 133 D HN 0.286 nan 8.370 nan 0.000 0.460 134 A N 1.169 123.957 122.820 -0.053 0.000 1.883 134 A HA -0.118 4.202 4.320 0.000 0.000 0.217 134 A C 2.335 179.888 177.584 -0.051 0.000 1.186 134 A CA 2.488 54.501 52.037 -0.041 0.000 0.624 134 A CB -0.784 18.201 19.000 -0.026 0.000 0.822 134 A HN 0.249 nan 8.150 nan 0.000 0.444 135 A N -0.271 122.513 122.820 -0.060 0.000 1.877 135 A HA 0.166 4.487 4.320 0.000 0.000 0.216 135 A C 2.524 180.072 177.584 -0.060 0.000 1.186 135 A CA 2.159 54.160 52.037 -0.060 0.000 0.620 135 A CB -1.052 17.909 19.000 -0.065 0.000 0.822 135 A HN 1.098 nan 8.150 nan 0.000 0.443 136 A N -0.197 122.583 122.820 -0.066 0.000 1.902 136 A HA 0.173 4.493 4.320 0.000 0.000 0.217 136 A C 2.496 180.050 177.584 -0.050 0.000 1.181 136 A CA 2.074 54.076 52.037 -0.057 0.000 0.623 136 A CB -0.976 17.988 19.000 -0.059 0.000 0.818 136 A HN 1.025 nan 8.150 nan 0.000 0.443 137 A N -0.058 122.731 122.820 -0.051 0.000 1.877 137 A HA 0.164 4.484 4.320 0.000 0.000 0.216 137 A C 2.530 180.083 177.584 -0.053 0.000 1.186 137 A CA 2.118 54.126 52.037 -0.048 0.000 0.620 137 A CB -1.103 17.870 19.000 -0.046 0.000 0.822 137 A HN 1.074 nan 8.150 nan 0.000 0.443 138 A N -0.546 122.239 122.820 -0.058 0.000 1.908 138 A HA -0.105 4.215 4.320 0.000 0.000 0.218 138 A C 2.451 180.001 177.584 -0.057 0.000 1.181 138 A CA 2.188 54.186 52.037 -0.065 0.000 0.627 138 A CB -0.933 18.023 19.000 -0.072 0.000 0.818 138 A HN 0.454 nan 8.150 nan 0.000 0.445 139 S N -0.516 115.154 115.700 -0.050 0.000 2.368 139 S HA -0.174 4.296 4.470 0.000 0.000 0.225 139 S C 2.047 176.624 174.600 -0.038 0.000 1.030 139 S CA 1.393 59.567 58.200 -0.042 0.000 0.999 139 S CB -0.342 62.835 63.200 -0.038 0.000 0.844 139 S HN 0.615 nan 8.310 nan 0.000 0.459 140 R N 1.077 121.553 120.500 -0.039 0.000 2.117 140 R HA -0.095 4.245 4.340 0.000 0.000 0.243 140 R C 1.628 177.905 176.300 -0.037 0.000 1.143 140 R CA 1.360 57.439 56.100 -0.035 0.000 0.968 140 R CB -0.270 30.009 30.300 -0.036 0.000 0.863 140 R HN 0.510 nan 8.270 nan 0.000 0.444 141 E N -0.907 119.266 120.200 -0.044 0.000 2.476 141 E HA 0.071 4.421 4.350 0.000 0.000 0.191 141 E C 0.699 177.272 176.600 -0.046 0.000 1.064 141 E CA 0.285 56.657 56.400 -0.047 0.000 0.866 141 E CB 0.776 30.441 29.700 -0.058 0.000 0.952 141 E HN 0.573 nan 8.360 nan 0.000 0.492 142 G N 0.818 109.593 108.800 -0.041 0.000 2.201 142 G HA2 -0.257 3.703 3.960 0.000 0.000 0.212 142 G HA3 -0.257 3.703 3.960 0.000 0.000 0.212 142 G C 0.453 175.330 174.900 -0.038 0.000 0.994 142 G CA -0.209 44.869 45.100 -0.037 0.000 0.644 142 G HN 0.441 nan 8.290 nan 0.000 0.508 143 A N 0.249 123.041 122.820 -0.046 0.000 2.445 143 A HA 0.496 4.816 4.320 0.000 0.000 0.242 143 A C 0.182 177.742 177.584 -0.041 0.000 1.075 143 A CA 0.816 52.823 52.037 -0.049 0.000 0.777 143 A CB 0.407 19.369 19.000 -0.063 0.000 1.013 143 A HN 0.426 nan 8.150 nan 0.000 0.493 144 D N 2.150 122.528 120.400 -0.037 0.000 2.467 144 D HA 0.329 4.969 4.640 0.000 0.000 0.220 144 D C -0.564 175.712 176.300 -0.041 0.000 1.103 144 D CA -0.195 53.788 54.000 -0.028 0.000 0.886 144 D CB 0.510 41.301 40.800 -0.016 0.000 1.025 144 D HN 0.126 nan 8.370 nan 0.000 0.514 145 V N 6.243 126.130 119.914 -0.045 0.000 2.421 145 V HA 0.003 4.123 4.120 0.000 0.000 0.271 145 V C 1.828 177.885 176.094 -0.062 0.000 1.031 145 V CA 0.077 62.337 62.300 -0.065 0.000 1.032 145 V CB 0.673 32.464 31.823 -0.054 0.000 1.009 145 V HN 0.565 nan 8.190 nan 0.000 0.477 146 L N 4.250 125.398 121.223 -0.126 0.000 2.095 146 L HA 0.340 4.680 4.340 0.000 0.000 0.204 146 L C 1.176 177.960 176.870 -0.143 0.000 1.080 146 L CA 1.221 55.990 54.840 -0.118 0.000 0.759 146 L CB -0.223 41.715 42.059 -0.202 0.000 0.914 146 L HN 0.817 nan 8.230 nan 0.000 0.439 147 G N -1.359 107.226 108.800 -0.359 0.000 2.349 147 G HA2 0.408 4.368 3.960 0.000 0.000 0.294 147 G HA3 0.408 4.368 3.960 0.000 0.000 0.294 147 G C -2.031 172.755 174.900 -0.191 0.000 1.380 147 G CA -0.544 44.443 45.100 -0.189 0.000 0.811 147 G HN -0.292 nan 8.290 nan 0.000 0.519 148 V N -0.130 119.798 119.914 0.024 0.000 2.555 148 V HA 0.707 4.827 4.120 0.000 0.000 0.302 148 V C -0.181 175.978 176.094 0.109 0.000 1.038 148 V CA -0.644 61.698 62.300 0.070 0.000 0.887 148 V CB 1.581 33.531 31.823 0.212 0.000 0.991 148 V HN 0.705 nan 8.190 nan 0.000 0.434 149 V N 3.301 123.310 119.914 0.159 0.000 2.555 149 V HA 0.936 5.057 4.120 0.000 0.000 0.302 149 V C 0.126 176.434 176.094 0.357 0.000 1.038 149 V CA -0.456 62.008 62.300 0.274 0.000 0.887 149 V CB 1.711 33.805 31.823 0.453 0.000 0.991 149 V HN 1.037 nan 8.190 nan 0.000 0.434 150 A N 3.173 126.137 122.820 0.241 0.000 2.454 150 A HA 0.789 5.109 4.320 0.000 0.000 0.302 150 A C 0.507 178.093 177.584 0.004 0.000 1.079 150 A CA -0.649 51.505 52.037 0.195 0.000 0.731 150 A CB 1.205 20.238 19.000 0.055 0.000 1.299 150 A HN 0.718 nan 8.150 nan 0.000 0.413 151 I N -0.224 120.346 120.570 0.000 0.000 2.226 151 I HA -0.069 4.101 4.170 0.000 0.000 0.245 151 I C 0.347 176.470 176.117 0.010 0.000 1.100 151 I CA 1.760 62.964 61.300 -0.162 0.000 1.374 151 I CB -0.064 37.865 38.000 -0.118 0.000 1.057 151 I HN 0.554 nan 8.210 nan 0.000 0.413 152 F N -0.499 119.366 119.950 -0.141 0.000 2.628 152 F HA 0.472 4.999 4.527 0.000 0.000 0.309 152 F C -0.382 175.344 175.800 -0.123 0.000 1.108 152 F CA -0.754 57.178 58.000 -0.113 0.000 0.971 152 F CB 1.868 40.808 39.000 -0.101 0.000 1.279 152 F HN -0.387 nan 8.300 nan 0.000 0.441 153 T N 3.866 118.010 114.554 -0.683 0.000 2.900 153 T HA 0.363 4.713 4.350 0.000 0.000 0.295 153 T C -0.218 174.185 174.700 -0.495 0.000 1.044 153 T CA -0.189 61.624 62.100 -0.478 0.000 0.995 153 T CB 0.841 69.531 68.868 -0.296 0.000 1.072 153 T HN 0.465 nan 8.240 nan 0.000 0.473 154 Y N 1.578 121.724 120.300 -0.256 0.000 2.529 154 Y HA 0.258 4.808 4.550 0.000 0.000 0.290 154 Y C 1.536 177.249 175.900 -0.312 0.000 1.177 154 Y CA -0.085 57.888 58.100 -0.212 0.000 1.305 154 Y CB -0.675 37.765 38.460 -0.033 0.000 1.047 154 Y HN 0.833 nan 8.280 nan 0.000 0.522 155 E N -0.669 119.478 120.200 -0.089 0.000 2.476 155 E HA -0.224 4.126 4.350 0.000 0.000 0.251 155 E C -0.859 175.672 176.600 -0.115 0.000 1.130 155 E CA -0.092 56.244 56.400 -0.106 0.000 0.736 155 E CB -1.652 28.000 29.700 -0.080 0.000 1.298 155 E HN 0.071 nan 8.360 nan 0.000 0.400 156 L N 0.246 121.422 121.223 -0.078 0.000 2.367 156 L HA 0.149 4.489 4.340 0.000 0.000 0.275 156 L C -1.033 175.805 176.870 -0.052 0.000 1.129 156 L CA -1.638 53.150 54.840 -0.088 0.000 0.839 156 L CB 0.383 42.441 42.059 -0.001 0.000 1.133 156 L HN -0.134 nan 8.230 nan 0.000 0.453 157 P HA -0.177 nan 4.420 nan 0.000 0.217 157 P C 1.350 178.649 177.300 -0.002 0.000 1.148 157 P CA 0.896 63.977 63.100 -0.033 0.000 0.828 157 P CB 0.306 31.981 31.700 -0.042 0.000 0.783 158 K N 0.079 120.481 120.400 0.003 0.000 2.063 158 K HA -0.125 4.195 4.320 0.000 0.000 0.208 158 K C 1.928 178.558 176.600 0.050 0.000 1.048 158 K CA 1.906 58.208 56.287 0.025 0.000 0.928 158 K CB -1.026 31.495 32.500 0.035 0.000 0.713 158 K HN 0.028 nan 8.250 nan 0.000 0.442 159 A N 0.213 123.076 122.820 0.071 0.000 1.902 159 A HA -0.119 4.201 4.320 0.000 0.000 0.217 159 A C 2.405 180.131 177.584 0.235 0.000 1.181 159 A CA 2.121 54.254 52.037 0.161 0.000 0.623 159 A CB -0.606 18.476 19.000 0.137 0.000 0.818 159 A HN 0.329 nan 8.150 nan 0.000 0.443 160 S N -0.406 115.361 115.700 0.112 0.000 2.368 160 S HA -0.222 4.248 4.470 0.000 0.000 0.225 160 S C 2.249 176.915 174.600 0.111 0.000 1.030 160 S CA 1.640 59.895 58.200 0.092 0.000 0.999 160 S CB -0.350 62.863 63.200 0.021 0.000 0.844 160 S HN 0.857 nan 8.310 nan 0.000 0.459 161 Q N 1.465 121.308 119.800 0.072 0.000 2.083 161 Q HA -0.072 4.268 4.340 0.000 0.000 0.198 161 Q C 1.642 177.668 176.000 0.044 0.000 0.969 161 Q CA 1.546 57.378 55.803 0.049 0.000 0.838 161 Q CB -0.559 28.194 28.738 0.025 0.000 0.900 161 Q HN 0.576 nan 8.270 nan 0.000 0.436 162 N N -0.377 118.345 118.700 0.036 0.000 2.061 162 N HA -0.173 4.567 4.740 0.000 0.000 0.193 162 N C 1.534 176.990 175.510 -0.090 0.000 1.030 162 N CA 1.670 54.691 53.050 -0.049 0.000 0.856 162 N CB -0.214 38.214 38.487 -0.099 0.000 1.023 162 N HN 0.194 nan 8.380 nan 0.000 0.424 163 F N 1.320 121.259 119.950 -0.018 0.000 2.146 163 F HA -0.038 4.489 4.527 0.000 0.000 0.298 163 F C 2.344 178.138 175.800 -0.010 0.000 1.096 163 F CA 1.023 59.014 58.000 -0.015 0.000 1.275 163 F CB -0.030 38.960 39.000 -0.016 0.000 1.008 163 F HN -0.101 nan 8.300 nan 0.000 0.480 164 K N 0.136 120.633 120.400 0.161 0.000 2.057 164 K HA -0.185 4.135 4.320 0.000 0.000 0.207 164 K C 1.954 178.582 176.600 0.047 0.000 1.049 164 K CA 1.679 58.019 56.287 0.087 0.000 0.931 164 K CB -0.230 32.307 32.500 0.061 0.000 0.714 164 K HN 0.289 nan 8.250 nan 0.000 0.440 165 E N 0.301 120.515 120.200 0.024 0.000 2.051 165 E HA -0.184 4.166 4.350 0.000 0.000 0.192 165 E C 1.966 178.557 176.600 -0.015 0.000 0.991 165 E CA 1.149 57.548 56.400 -0.002 0.000 0.799 165 E CB -0.105 29.584 29.700 -0.018 0.000 0.748 165 E HN 0.326 nan 8.360 nan 0.000 0.449 166 A N 0.360 123.157 122.820 -0.039 0.000 2.121 166 A HA 0.037 4.357 4.320 0.000 0.000 0.218 166 A C 1.762 179.341 177.584 -0.009 0.000 1.154 166 A CA 1.112 53.117 52.037 -0.055 0.000 0.679 166 A CB -0.639 18.278 19.000 -0.138 0.000 0.795 166 A HN 0.384 nan 8.150 nan 0.000 0.458 167 G N -1.169 107.648 108.800 0.029 0.000 2.225 167 G HA2 -0.213 3.747 3.960 0.000 0.000 0.264 167 G HA3 -0.213 3.747 3.960 0.000 0.000 0.264 167 G C -0.094 174.853 174.900 0.079 0.000 1.060 167 G CA 0.444 45.574 45.100 0.050 0.000 0.833 167 G HN 0.513 nan 8.290 nan 0.000 0.498 168 I N -0.387 120.265 120.570 0.137 0.000 2.465 168 I HA 0.349 4.519 4.170 0.000 0.000 0.291 168 I C 0.470 176.749 176.117 0.269 0.000 1.014 168 I CA -1.015 60.400 61.300 0.192 0.000 1.093 168 I CB 1.916 40.020 38.000 0.173 0.000 1.267 168 I HN 0.086 nan 8.210 nan 0.000 0.431 169 K N 5.620 126.134 120.400 0.190 0.000 2.298 169 K HA 0.395 4.715 4.320 0.000 0.000 0.280 169 K C -1.243 175.397 176.600 0.066 0.000 1.032 169 K CA -0.376 55.989 56.287 0.129 0.000 0.958 169 K CB 0.901 33.514 32.500 0.189 0.000 0.978 169 K HN 0.383 nan 8.250 nan 0.000 0.472 170 L N 6.023 127.152 121.223 -0.157 0.000 2.362 170 L HA 0.495 4.835 4.340 0.000 0.000 0.275 170 L C -1.437 175.301 176.870 -0.220 0.000 0.998 170 L CA -0.571 54.060 54.840 -0.348 0.000 0.820 170 L CB 1.382 42.853 42.059 -0.980 0.000 1.270 170 L HN 0.520 nan 8.230 nan 0.000 0.415 171 I N 3.567 124.066 120.570 -0.118 0.000 2.569 171 I HA 0.591 4.761 4.170 0.000 0.000 0.296 171 I C 0.084 176.139 176.117 -0.104 0.000 1.028 171 I CA -0.312 60.912 61.300 -0.127 0.000 1.082 171 I CB 1.839 39.789 38.000 -0.083 0.000 1.264 171 I HN 0.761 nan 8.210 nan 0.000 0.429 172 T N 2.553 117.026 114.554 -0.136 0.000 2.907 172 T HA 0.672 5.022 4.350 0.000 0.000 0.292 172 T C 0.832 175.444 174.700 -0.147 0.000 1.043 172 T CA -0.755 61.263 62.100 -0.138 0.000 1.003 172 T CB 1.933 70.701 68.868 -0.166 0.000 1.084 172 T HN 0.386 nan 8.240 nan 0.000 0.483 173 L N 0.604 121.712 121.223 -0.192 0.000 2.209 173 L HA 0.291 4.631 4.340 0.000 0.000 0.207 173 L C 1.419 178.232 176.870 -0.095 0.000 1.094 173 L CA 0.252 54.978 54.840 -0.190 0.000 0.790 173 L CB -0.143 41.714 42.059 -0.336 0.000 0.932 173 L HN 0.750 nan 8.230 nan 0.000 0.447 174 S N -0.503 115.177 115.700 -0.033 0.000 2.651 174 S HA 0.557 5.027 4.470 0.000 0.000 0.279 174 S C -1.644 172.935 174.600 -0.035 0.000 1.148 174 S CA -0.849 57.392 58.200 0.069 0.000 0.837 174 S CB 1.648 64.980 63.200 0.221 0.000 1.138 174 S HN 0.396 nan 8.310 nan 0.000 0.478 175 N N 0.810 119.468 118.700 -0.069 0.000 2.591 175 N HA 0.169 4.909 4.740 0.000 0.000 0.263 175 N C -0.020 175.372 175.510 -0.196 0.000 1.308 175 N CA -0.620 52.204 53.050 -0.377 0.000 0.837 175 N CB 0.729 39.109 38.487 -0.177 0.000 1.548 175 N HN 0.598 nan 8.380 nan 0.000 0.493 176 Y N 2.064 122.099 120.300 -0.442 0.000 2.062 176 Y HA -0.310 4.240 4.550 0.000 0.000 0.276 176 Y C 2.337 178.273 175.900 0.060 0.000 1.189 176 Y CA 3.099 61.190 58.100 -0.015 0.000 1.130 176 Y CB -0.604 37.853 38.460 -0.006 0.000 0.959 176 Y HN 0.707 nan 8.280 nan 0.000 0.499 177 T N 0.165 114.804 114.554 0.143 0.000 2.665 177 T HA -0.241 4.109 4.350 0.000 0.000 0.268 177 T C 1.668 176.366 174.700 -0.002 0.000 1.035 177 T CA 1.949 64.078 62.100 0.048 0.000 1.151 177 T CB -0.312 68.597 68.868 0.069 0.000 0.862 177 T HN 0.489 nan 8.240 nan 0.000 0.438 178 E N 0.317 120.530 120.200 0.023 0.000 2.106 178 E HA -0.007 4.343 4.350 0.000 0.000 0.192 178 E C 2.224 178.838 176.600 0.022 0.000 0.984 178 E CA 0.571 56.984 56.400 0.022 0.000 0.806 178 E CB -0.206 29.511 29.700 0.029 0.000 0.750 178 E HN 0.353 nan 8.360 nan 0.000 0.458 179 L N 1.516 122.777 121.223 0.064 0.000 2.056 179 L HA -0.120 4.220 4.340 0.000 0.000 0.207 179 L C 2.418 179.249 176.870 -0.066 0.000 1.078 179 L CA 1.129 55.992 54.840 0.037 0.000 0.749 179 L CB -0.203 41.964 42.059 0.178 0.000 0.901 179 L HN 0.178 nan 8.230 nan 0.000 0.433 180 I N -2.846 117.636 120.570 -0.146 0.000 2.676 180 I HA -0.068 4.102 4.170 0.000 0.000 0.259 180 I C 2.348 178.421 176.117 -0.075 0.000 1.194 180 I CA 1.108 62.303 61.300 -0.175 0.000 1.473 180 I CB -0.764 37.036 38.000 -0.333 0.000 1.096 180 I HN 0.169 nan 8.210 nan 0.000 0.443 181 A N 1.713 124.505 122.820 -0.047 0.000 1.873 181 A HA -0.060 4.260 4.320 0.000 0.000 0.215 181 A C 2.405 179.993 177.584 0.007 0.000 1.186 181 A CA 1.938 53.968 52.037 -0.011 0.000 0.616 181 A CB -1.032 17.966 19.000 -0.002 0.000 0.823 181 A HN 0.325 nan 8.150 nan 0.000 0.442 182 V N -0.007 119.910 119.914 0.004 0.000 2.343 182 V HA -0.251 3.869 4.120 0.000 0.000 0.247 182 V C 3.066 179.205 176.094 0.074 0.000 1.051 182 V CA 1.874 64.189 62.300 0.026 0.000 1.036 182 V CB -1.257 30.568 31.823 0.004 0.000 0.654 182 V HN 0.619 nan 8.190 nan 0.000 0.451 183 A N 0.336 123.184 122.820 0.046 0.000 1.892 183 A HA -0.323 3.997 4.320 0.000 0.000 0.218 183 A C 2.234 179.916 177.584 0.163 0.000 1.188 183 A CA 2.571 54.694 52.037 0.142 0.000 0.631 183 A CB -0.542 18.463 19.000 0.007 0.000 0.822 183 A HN 0.510 nan 8.150 nan 0.000 0.447 184 K N -0.139 120.305 120.400 0.074 0.000 2.026 184 K HA -0.111 4.209 4.320 0.000 0.000 0.208 184 K C 1.814 178.443 176.600 0.047 0.000 1.048 184 K CA 1.667 57.988 56.287 0.057 0.000 0.929 184 K CB -0.655 31.866 32.500 0.035 0.000 0.713 184 K HN 0.374 nan 8.250 nan 0.000 0.439 185 L N 1.069 122.319 121.223 0.044 0.000 2.042 185 L HA -0.177 4.163 4.340 0.000 0.000 0.210 185 L C 1.706 178.588 176.870 0.021 0.000 1.076 185 L CA 1.872 56.729 54.840 0.028 0.000 0.749 185 L CB -0.448 41.628 42.059 0.028 0.000 0.893 185 L HN 0.335 nan 8.230 nan 0.000 0.432 186 Q N -0.381 119.448 119.800 0.049 0.000 2.403 186 Q HA 0.213 4.553 4.340 0.000 0.000 0.203 186 Q C 1.203 177.113 176.000 -0.151 0.000 0.932 186 Q CA 0.502 56.298 55.803 -0.011 0.000 0.945 186 Q CB 0.242 29.038 28.738 0.096 0.000 1.045 186 Q HN 0.750 nan 8.270 nan 0.000 0.511 187 G N 0.334 109.094 108.800 -0.067 0.000 2.136 187 G HA2 -0.315 3.645 3.960 0.000 0.000 0.242 187 G HA3 -0.315 3.645 3.960 0.000 0.000 0.242 187 G C 0.255 175.083 174.900 -0.120 0.000 0.989 187 G CA 0.237 45.277 45.100 -0.100 0.000 0.682 187 G HN 0.423 nan 8.290 nan 0.000 0.522 188 Y N 0.237 120.531 120.300 -0.010 0.000 2.439 188 Y HA 0.311 4.861 4.550 0.000 0.000 0.292 188 Y C 1.978 177.882 175.900 0.007 0.000 1.130 188 Y CA 1.366 59.464 58.100 -0.005 0.000 1.254 188 Y CB 0.104 38.552 38.460 -0.020 0.000 1.000 188 Y HN 0.672 nan 8.280 nan 0.000 0.554 189 I N -3.483 117.180 120.570 0.155 0.000 3.174 189 I HA 0.621 4.791 4.170 0.000 0.000 0.313 189 I C -0.133 176.022 176.117 0.063 0.000 1.155 189 I CA -1.161 60.197 61.300 0.096 0.000 0.977 189 I CB 2.134 40.181 38.000 0.080 0.000 1.248 189 I HN -0.181 nan 8.210 nan 0.000 0.453 190 T N -1.481 113.106 114.554 0.055 0.000 2.910 190 T HA 0.346 4.696 4.350 0.000 0.000 0.279 190 T C 0.742 175.472 174.700 0.051 0.000 0.989 190 T CA -0.644 61.481 62.100 0.042 0.000 0.968 190 T CB 1.038 69.929 68.868 0.038 0.000 1.135 190 T HN 0.649 nan 8.240 nan 0.000 0.562 191 N N 0.969 119.695 118.700 0.043 0.000 2.104 191 N HA -0.131 4.609 4.740 0.000 0.000 0.190 191 N C 1.344 176.904 175.510 0.083 0.000 1.024 191 N CA 1.370 54.451 53.050 0.051 0.000 0.853 191 N CB -0.577 37.926 38.487 0.027 0.000 1.008 191 N HN 0.607 nan 8.380 nan 0.000 0.424 192 D N 0.100 120.546 120.400 0.077 0.000 2.123 192 D HA -0.093 4.548 4.640 0.000 0.000 0.196 192 D C 1.932 178.321 176.300 0.149 0.000 0.992 192 D CA 1.247 55.314 54.000 0.113 0.000 0.833 192 D CB -0.624 40.224 40.800 0.079 0.000 0.954 192 D HN 0.339 nan 8.370 nan 0.000 0.455 193 G N 0.825 109.691 108.800 0.110 0.000 2.402 193 G HA2 -0.201 3.759 3.960 0.000 0.000 0.216 193 G HA3 -0.201 3.759 3.960 0.000 0.000 0.216 193 G C 1.640 176.599 174.900 0.099 0.000 1.162 193 G CA 0.577 45.741 45.100 0.106 0.000 0.777 193 G HN 0.250 nan 8.290 nan 0.000 0.539 194 L N 0.309 121.586 121.223 0.090 0.000 2.012 194 L HA -0.103 4.237 4.340 0.000 0.000 0.210 194 L C 2.528 179.472 176.870 0.124 0.000 1.073 194 L CA 2.662 57.547 54.840 0.075 0.000 0.748 194 L CB -0.854 41.245 42.059 0.066 0.000 0.891 194 L HN 0.393 nan 8.230 nan 0.000 0.431 195 H N -0.730 118.380 119.070 0.066 0.000 2.352 195 H HA -0.160 4.396 4.556 0.000 0.000 0.299 195 H C 2.080 177.489 175.328 0.135 0.000 1.097 195 H CA 2.392 58.492 56.048 0.087 0.000 1.311 195 H CB -0.281 29.527 29.762 0.077 0.000 1.377 195 H HN 0.405 nan 8.280 nan 0.000 0.504 196 L N -0.512 120.784 121.223 0.122 0.000 2.046 196 L HA -0.175 4.165 4.340 0.000 0.000 0.208 196 L C 2.553 179.494 176.870 0.118 0.000 1.077 196 L CA 1.094 56.048 54.840 0.190 0.000 0.747 196 L CB -0.390 41.869 42.059 0.333 0.000 0.896 196 L HN 0.294 nan 8.230 nan 0.000 0.432 197 L N -0.663 120.592 121.223 0.054 0.000 2.083 197 L HA -0.203 4.137 4.340 0.000 0.000 0.209 197 L C 2.744 179.721 176.870 0.179 0.000 1.083 197 L CA 1.151 56.016 54.840 0.041 0.000 0.752 197 L CB -0.422 41.608 42.059 -0.048 0.000 0.899 197 L HN 0.177 nan 8.230 nan 0.000 0.433 198 K N 0.182 120.646 120.400 0.107 0.000 2.057 198 K HA -0.148 4.172 4.320 0.000 0.000 0.206 198 K C 2.086 178.727 176.600 0.068 0.000 1.050 198 K CA 1.173 57.529 56.287 0.115 0.000 0.935 198 K CB -0.131 32.412 32.500 0.073 0.000 0.715 198 K HN 0.318 nan 8.250 nan 0.000 0.439 199 K N 0.102 120.507 120.400 0.009 0.000 2.097 199 K HA -0.149 4.171 4.320 0.000 0.000 0.206 199 K C 2.081 178.739 176.600 0.096 0.000 1.049 199 K CA 1.082 57.391 56.287 0.036 0.000 0.933 199 K CB -0.304 32.208 32.500 0.020 0.000 0.717 199 K HN 0.067 nan 8.250 nan 0.000 0.442 200 F N 2.708 122.568 119.950 -0.151 0.000 2.126 200 F HA -0.229 4.298 4.527 0.000 0.000 0.299 200 F C 2.319 177.930 175.800 -0.314 0.000 1.096 200 F CA 1.651 59.362 58.000 -0.482 0.000 1.255 200 F CB -0.133 38.243 39.000 -1.039 0.000 0.997 200 F HN -0.143 nan 8.300 nan 0.000 0.479 201 K N 0.594 120.811 120.400 -0.305 0.000 2.097 201 K HA -0.235 4.085 4.320 0.000 0.000 0.206 201 K C 2.157 178.592 176.600 -0.275 0.000 1.049 201 K CA 1.749 57.788 56.287 -0.413 0.000 0.933 201 K CB -0.420 31.978 32.500 -0.171 0.000 0.717 201 K HN 0.654 nan 8.250 nan 0.000 0.442 202 E N -0.537 119.578 120.200 -0.142 0.000 2.158 202 E HA -0.133 4.217 4.350 0.000 0.000 0.191 202 E C -0.204 176.338 176.600 -0.097 0.000 0.982 202 E CA 0.826 57.172 56.400 -0.089 0.000 0.823 202 E CB 0.213 29.897 29.700 -0.027 0.000 0.766 202 E HN 0.061 nan 8.360 nan 0.000 0.468 203 D N -0.231 120.104 120.400 -0.108 0.000 2.452 203 D HA 0.090 4.730 4.640 0.000 0.000 0.226 203 D C -0.374 175.905 176.300 -0.036 0.000 1.366 203 D CA -0.288 53.680 54.000 -0.053 0.000 0.986 203 D CB 1.672 42.491 40.800 0.031 0.000 1.420 203 D HN -0.100 nan 8.370 nan 0.000 0.583 204 Q N 1.233 120.940 119.800 -0.155 0.000 2.435 204 Q HA 0.073 4.413 4.340 0.000 0.000 0.207 204 Q C 1.773 177.947 176.000 0.290 0.000 0.956 204 Q CA 0.692 56.418 55.803 -0.127 0.000 0.917 204 Q CB 0.552 29.082 28.738 -0.347 0.000 0.997 204 Q HN 0.371 nan 8.270 nan 0.000 0.497 205 V N 0.465 120.491 119.914 0.187 0.000 2.599 205 V HA -0.038 4.082 4.120 0.000 0.000 0.245 205 V C 1.013 177.182 176.094 0.124 0.000 1.046 205 V CA 1.158 63.551 62.300 0.156 0.000 1.065 205 V CB -0.027 31.844 31.823 0.081 0.000 0.703 205 V HN 0.399 nan 8.190 nan 0.000 0.464 206 N N -0.107 118.671 118.700 0.130 0.000 2.204 206 N HA 0.015 4.756 4.740 0.000 0.000 0.219 206 N C 1.460 176.992 175.510 0.036 0.000 1.151 206 N CA 0.081 53.154 53.050 0.038 0.000 0.867 206 N CB 0.209 38.716 38.487 0.034 0.000 1.043 206 N HN 0.776 nan 8.380 nan 0.000 0.516 207 W N 1.477 122.787 121.300 0.015 0.000 2.465 207 W HA -0.004 4.656 4.660 0.000 0.000 0.268 207 W C 0.665 177.186 176.519 0.003 0.000 1.242 207 W CA 0.335 57.690 57.345 0.017 0.000 1.248 207 W CB -0.519 28.993 29.460 0.086 0.000 1.118 207 W HN 0.064 nan 8.180 nan 0.000 0.587 208 Q N 0.916 120.313 119.800 -0.671 0.000 2.392 208 Q HA 0.036 4.376 4.340 0.000 0.000 0.203 208 Q C 1.750 177.580 176.000 -0.283 0.000 0.917 208 Q CA 0.788 56.212 55.803 -0.632 0.000 0.939 208 Q CB -0.082 28.102 28.738 -0.924 0.000 1.063 208 Q HN 0.461 nan 8.270 nan 0.000 0.516 209 Q N 0.000 119.691 119.800 -0.182 0.000 2.315 209 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 209 Q CA 0.000 55.745 55.803 -0.097 0.000 1.022 209 Q CB 0.000 28.700 28.738 -0.064 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481