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 1xqo_1_A DATA FIRST_RESID 2 DATA SEQUENCE AAESQLKRVI ETLRRLGIEE VLKLERRDPQ YRAVCNVVKR HGETVGSRLA DATA SEQUENCE MLNALISYRL TGKGEEHWEY FGKYFSQLEV IDLcRDFLKY IETSPFLKIG DATA SEQUENCE VEARKKRALK AcDYVPNLED LGLTLRQLSH IVGARREQKT LVFTIKILNY DATA SEQUENCE AYMCSRGVNR VLPFDIPIPV DYRVARLTWc AGLIDFPPEE ALRRYEAVQK DATA SEQUENCE IWDAVARETG IPPLHLDTLL WLAGRAVLYG ENLHGVPKEV IALFQWRGGc DATA SEQUENCE RPP 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.423 177.584 -0.268 0.000 1.274 2 A CA 0.000 51.964 52.037 -0.122 0.000 0.836 2 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 3 A N 0.533 123.222 122.820 -0.219 0.000 1.933 3 A HA -0.099 4.227 4.320 0.011 0.000 0.218 3 A C 1.837 179.278 177.584 -0.238 0.000 1.175 3 A CA 2.149 54.029 52.037 -0.261 0.000 0.628 3 A CB -0.499 18.394 19.000 -0.178 0.000 0.814 3 A HN 0.688 nan 8.150 nan 0.000 0.444 4 E N 0.417 120.514 120.200 -0.170 0.000 2.072 4 E HA -0.162 4.195 4.350 0.011 0.000 0.191 4 E C 2.190 178.691 176.600 -0.165 0.000 0.985 4 E CA 1.554 57.867 56.400 -0.145 0.000 0.801 4 E CB -0.104 29.537 29.700 -0.097 0.000 0.750 4 E HN 0.725 nan 8.360 nan 0.000 0.452 5 S N 0.277 115.873 115.700 -0.173 0.000 2.383 5 S HA -0.131 4.345 4.470 0.011 0.000 0.227 5 S C 1.976 176.428 174.600 -0.247 0.000 1.026 5 S CA 0.565 58.662 58.200 -0.172 0.000 0.981 5 S CB -0.173 62.948 63.200 -0.132 0.000 0.818 5 S HN 0.197 nan 8.310 nan 0.000 0.472 6 Q N 0.873 120.451 119.800 -0.370 0.000 2.124 6 Q HA 0.046 4.393 4.340 0.011 0.000 0.202 6 Q C 2.240 178.020 176.000 -0.367 0.000 0.977 6 Q CA 0.980 56.494 55.803 -0.482 0.000 0.850 6 Q CB -0.800 27.483 28.738 -0.759 0.000 0.901 6 Q HN 0.553 nan 8.270 nan 0.000 0.429 7 L N 1.483 122.517 121.223 -0.315 0.000 2.046 7 L HA -0.173 4.174 4.340 0.011 0.000 0.208 7 L C 2.317 179.067 176.870 -0.200 0.000 1.077 7 L CA 1.956 56.633 54.840 -0.271 0.000 0.747 7 L CB -0.536 41.382 42.059 -0.236 0.000 0.896 7 L HN 0.085 nan 8.230 nan 0.000 0.432 8 K N -0.577 119.722 120.400 -0.169 0.000 2.026 8 K HA -0.258 4.068 4.320 0.011 0.000 0.208 8 K C 2.453 178.982 176.600 -0.118 0.000 1.048 8 K CA 1.716 57.930 56.287 -0.121 0.000 0.929 8 K CB -0.232 32.206 32.500 -0.103 0.000 0.713 8 K HN 0.330 nan 8.250 nan 0.000 0.439 9 R N 0.388 120.797 120.500 -0.150 0.000 2.081 9 R HA -0.116 4.231 4.340 0.011 0.000 0.235 9 R C 2.084 178.306 176.300 -0.130 0.000 1.131 9 R CA 1.529 57.547 56.100 -0.136 0.000 0.960 9 R CB -0.237 29.963 30.300 -0.167 0.000 0.856 9 R HN 0.073 nan 8.270 nan 0.000 0.436 10 V N 1.314 121.124 119.914 -0.173 0.000 2.287 10 V HA -0.281 3.846 4.120 0.011 0.000 0.248 10 V C 2.381 178.445 176.094 -0.050 0.000 1.053 10 V CA 2.054 64.272 62.300 -0.137 0.000 1.027 10 V CB -0.374 31.329 31.823 -0.201 0.000 0.646 10 V HN 0.346 nan 8.190 nan 0.000 0.447 11 I N -0.198 120.337 120.570 -0.058 0.000 2.163 11 I HA -0.265 3.911 4.170 0.011 0.000 0.243 11 I C 2.489 178.605 176.117 -0.000 0.000 1.085 11 I CA 1.804 63.097 61.300 -0.010 0.000 1.347 11 I CB -0.388 37.595 38.000 -0.028 0.000 1.044 11 I HN 0.378 nan 8.210 nan 0.000 0.408 12 E N -0.224 119.961 120.200 -0.024 0.000 2.347 12 E HA -0.121 4.236 4.350 0.011 0.000 0.196 12 E C 1.955 178.552 176.600 -0.005 0.000 1.008 12 E CA 1.227 57.619 56.400 -0.014 0.000 0.852 12 E CB 0.038 29.722 29.700 -0.027 0.000 0.783 12 E HN 0.499 nan 8.360 nan 0.000 0.505 13 T N 0.941 115.490 114.554 -0.008 0.000 2.901 13 T HA 0.032 4.389 4.350 0.011 0.000 0.252 13 T C 1.881 176.600 174.700 0.032 0.000 1.035 13 T CA 0.384 62.486 62.100 0.004 0.000 1.142 13 T CB 0.003 68.863 68.868 -0.014 0.000 0.869 13 T HN 0.080 nan 8.240 nan 0.000 0.442 14 L N 0.676 121.931 121.223 0.052 0.000 2.275 14 L HA 0.041 4.388 4.340 0.011 0.000 0.215 14 L C 2.687 179.600 176.870 0.072 0.000 1.119 14 L CA 0.889 55.781 54.840 0.086 0.000 0.790 14 L CB -0.467 41.674 42.059 0.137 0.000 0.919 14 L HN 0.143 nan 8.230 nan 0.000 0.443 15 R N 0.140 120.672 120.500 0.054 0.000 2.241 15 R HA -0.130 4.217 4.340 0.011 0.000 0.224 15 R C 2.130 178.452 176.300 0.038 0.000 1.101 15 R CA 0.796 56.924 56.100 0.046 0.000 0.995 15 R CB -0.149 30.171 30.300 0.032 0.000 0.870 15 R HN 0.385 nan 8.270 nan 0.000 0.463 16 R N -0.022 120.499 120.500 0.035 0.000 2.235 16 R HA 0.051 4.398 4.340 0.011 0.000 0.213 16 R C 0.245 176.564 176.300 0.033 0.000 1.059 16 R CA 0.550 56.668 56.100 0.030 0.000 0.997 16 R CB 0.094 30.410 30.300 0.026 0.000 0.884 16 R HN 0.087 nan 8.270 nan 0.000 0.462 17 L N 0.200 121.448 121.223 0.042 0.000 2.317 17 L HA 0.436 4.782 4.340 0.011 0.000 0.281 17 L C 0.561 177.456 176.870 0.041 0.000 1.024 17 L CA -0.924 53.940 54.840 0.040 0.000 0.810 17 L CB 1.820 43.909 42.059 0.049 0.000 1.240 17 L HN 0.001 nan 8.230 nan 0.000 0.427 18 G N 0.925 109.743 108.800 0.029 0.000 2.451 18 G HA2 0.338 4.305 3.960 0.011 0.000 0.303 18 G HA3 0.338 4.305 3.960 0.011 0.000 0.303 18 G C 0.633 175.540 174.900 0.011 0.000 1.166 18 G CA -0.509 44.605 45.100 0.024 0.000 0.884 18 G HN 0.631 nan 8.290 nan 0.000 0.514 19 I N 0.200 120.771 120.570 0.002 0.000 2.335 19 I HA -0.143 4.033 4.170 0.011 0.000 0.251 19 I C 2.364 178.439 176.117 -0.070 0.000 1.129 19 I CA 1.616 62.886 61.300 -0.050 0.000 1.402 19 I CB -0.075 37.883 38.000 -0.069 0.000 1.069 19 I HN 0.648 nan 8.210 nan 0.000 0.424 20 E N 0.967 121.144 120.200 -0.038 0.000 2.110 20 E HA -0.239 4.118 4.350 0.011 0.000 0.193 20 E C 2.024 178.606 176.600 -0.030 0.000 0.988 20 E CA 1.725 58.103 56.400 -0.037 0.000 0.804 20 E CB -0.276 29.412 29.700 -0.019 0.000 0.745 20 E HN 0.642 nan 8.360 nan 0.000 0.458 21 E N -0.560 119.631 120.200 -0.015 0.000 2.110 21 E HA -0.135 4.221 4.350 0.011 0.000 0.193 21 E C 2.096 178.696 176.600 -0.000 0.000 0.988 21 E CA 1.332 57.729 56.400 -0.005 0.000 0.804 21 E CB 0.038 29.743 29.700 0.007 0.000 0.745 21 E HN 0.144 nan 8.360 nan 0.000 0.458 22 V N 1.275 121.188 119.914 -0.002 0.000 2.307 22 V HA -0.245 3.882 4.120 0.011 0.000 0.245 22 V C 2.293 178.398 176.094 0.018 0.000 1.045 22 V CA 1.411 63.725 62.300 0.024 0.000 1.024 22 V CB -0.476 31.365 31.823 0.030 0.000 0.651 22 V HN 0.250 nan 8.190 nan 0.000 0.449 23 L N -0.458 120.737 121.223 -0.046 0.000 2.079 23 L HA -0.212 4.135 4.340 0.011 0.000 0.210 23 L C 2.639 179.472 176.870 -0.062 0.000 1.081 23 L CA 1.728 56.541 54.840 -0.046 0.000 0.752 23 L CB -0.571 41.441 42.059 -0.077 0.000 0.896 23 L HN 0.288 nan 8.230 nan 0.000 0.433 24 K N -0.045 120.323 120.400 -0.054 0.000 2.057 24 K HA -0.143 4.183 4.320 0.011 0.000 0.207 24 K C 2.090 178.649 176.600 -0.069 0.000 1.049 24 K CA 1.131 57.377 56.287 -0.070 0.000 0.931 24 K CB -0.197 32.279 32.500 -0.041 0.000 0.714 24 K HN 0.252 nan 8.250 nan 0.000 0.440 25 L N 1.093 122.311 121.223 -0.008 0.000 2.131 25 L HA -0.195 4.152 4.340 0.011 0.000 0.210 25 L C 2.089 178.999 176.870 0.067 0.000 1.092 25 L CA 1.249 56.122 54.840 0.056 0.000 0.759 25 L CB -0.342 41.779 42.059 0.104 0.000 0.903 25 L HN 0.227 nan 8.230 nan 0.000 0.435 26 E N -0.202 119.989 120.200 -0.015 0.000 2.160 26 E HA -0.233 4.124 4.350 0.011 0.000 0.195 26 E C 2.167 178.420 176.600 -0.578 0.000 0.991 26 E CA 0.765 57.074 56.400 -0.153 0.000 0.810 26 E CB 0.004 29.671 29.700 -0.055 0.000 0.742 26 E HN 0.280 nan 8.360 nan 0.000 0.466 27 R N 0.441 120.551 120.500 -0.650 0.000 2.193 27 R HA -0.016 4.331 4.340 0.011 0.000 0.229 27 R C 1.815 177.899 176.300 -0.361 0.000 1.110 27 R CA 0.777 56.354 56.100 -0.872 0.000 0.988 27 R CB 0.001 29.967 30.300 -0.558 0.000 0.871 27 R HN 0.028 nan 8.270 nan 0.000 0.458 28 R N 0.373 120.792 120.500 -0.136 0.000 2.276 28 R HA 0.055 4.402 4.340 0.011 0.000 0.196 28 R C -0.057 176.311 176.300 0.112 0.000 0.961 28 R CA 0.046 56.177 56.100 0.051 0.000 1.024 28 R CB -0.397 30.000 30.300 0.161 0.000 0.940 28 R HN 0.156 nan 8.270 nan 0.000 0.480 29 D N 2.631 122.990 120.400 -0.069 0.000 2.450 29 D HA -0.003 4.644 4.640 0.011 0.000 0.247 29 D C -1.306 174.849 176.300 -0.242 0.000 1.162 29 D CA -1.941 51.773 54.000 -0.476 0.000 0.879 29 D CB 1.369 41.780 40.800 -0.648 0.000 1.163 29 D HN -0.052 nan 8.370 nan 0.000 0.472 30 P HA -0.194 nan 4.420 nan 0.000 0.219 30 P C 1.030 178.298 177.300 -0.053 0.000 1.146 30 P CA 1.259 64.335 63.100 -0.040 0.000 0.808 30 P CB 0.349 32.061 31.700 0.020 0.000 0.779 31 Q N -1.308 118.358 119.800 -0.224 0.000 2.084 31 Q HA -0.205 4.141 4.340 0.011 0.000 0.202 31 Q C 2.335 178.258 176.000 -0.128 0.000 0.978 31 Q CA 1.365 56.972 55.803 -0.327 0.000 0.844 31 Q CB -0.738 27.646 28.738 -0.589 0.000 0.898 31 Q HN 0.264 nan 8.270 nan 0.000 0.426 32 Y N 1.394 121.526 120.300 -0.279 0.000 2.145 32 Y HA -0.215 4.341 4.550 0.011 0.000 0.286 32 Y C 2.141 177.928 175.900 -0.188 0.000 1.145 32 Y CA 1.593 59.419 58.100 -0.457 0.000 1.148 32 Y CB 0.074 38.011 38.460 -0.872 0.000 0.981 32 Y HN -0.078 nan 8.280 nan 0.000 0.507 33 R N -0.135 120.416 120.500 0.085 0.000 2.081 33 R HA -0.159 4.188 4.340 0.011 0.000 0.235 33 R C 2.523 178.855 176.300 0.053 0.000 1.131 33 R CA 1.200 57.352 56.100 0.086 0.000 0.960 33 R CB -0.722 29.638 30.300 0.100 0.000 0.856 33 R HN 0.441 nan 8.270 nan 0.000 0.436 34 A N 0.824 123.718 122.820 0.123 0.000 1.877 34 A HA -0.119 4.208 4.320 0.011 0.000 0.216 34 A C 2.403 180.137 177.584 0.251 0.000 1.186 34 A CA 1.443 53.624 52.037 0.240 0.000 0.620 34 A CB -0.650 18.631 19.000 0.469 0.000 0.822 34 A HN 0.111 nan 8.150 nan 0.000 0.443 35 V N -0.835 119.205 119.914 0.211 0.000 2.287 35 V HA -0.340 3.787 4.120 0.011 0.000 0.248 35 V C 2.740 178.824 176.094 -0.016 0.000 1.053 35 V CA 2.092 64.490 62.300 0.162 0.000 1.027 35 V CB -1.154 30.676 31.823 0.012 0.000 0.646 35 V HN 0.824 nan 8.190 nan 0.000 0.447 36 C N 0.804 119.987 119.300 -0.196 0.000 2.440 36 C HA -0.131 4.336 4.460 0.011 0.000 0.278 36 C C 2.715 177.660 174.990 -0.075 0.000 1.295 36 C CA 1.295 60.185 59.018 -0.214 0.000 1.738 36 C CB -1.525 26.014 27.740 -0.335 0.000 1.987 36 C HN 0.656 nan 8.230 nan 0.000 0.492 37 N N 0.846 119.529 118.700 -0.028 0.000 2.104 37 N HA -0.102 4.645 4.740 0.011 0.000 0.190 37 N C 1.744 177.245 175.510 -0.015 0.000 1.024 37 N CA 1.750 54.791 53.050 -0.015 0.000 0.853 37 N CB -0.570 37.919 38.487 0.003 0.000 1.008 37 N HN 0.466 nan 8.380 nan 0.000 0.424 38 V N 0.469 120.394 119.914 0.017 0.000 2.358 38 V HA -0.114 4.012 4.120 0.011 0.000 0.246 38 V C 2.388 178.522 176.094 0.066 0.000 1.047 38 V CA 0.962 63.294 62.300 0.053 0.000 1.035 38 V CB -0.412 31.422 31.823 0.017 0.000 0.658 38 V HN 0.056 nan 8.190 nan 0.000 0.452 39 V N -0.137 119.795 119.914 0.030 0.000 2.343 39 V HA -0.262 3.865 4.120 0.011 0.000 0.247 39 V C 2.431 178.514 176.094 -0.018 0.000 1.051 39 V CA 1.964 64.269 62.300 0.009 0.000 1.036 39 V CB -0.675 31.133 31.823 -0.025 0.000 0.654 39 V HN 0.541 nan 8.190 nan 0.000 0.451 40 K N -0.165 120.210 120.400 -0.041 0.000 2.097 40 K HA -0.213 4.114 4.320 0.011 0.000 0.206 40 K C 2.365 178.912 176.600 -0.089 0.000 1.049 40 K CA 1.470 57.723 56.287 -0.056 0.000 0.933 40 K CB -0.201 32.267 32.500 -0.052 0.000 0.717 40 K HN 0.196 nan 8.250 nan 0.000 0.442 41 R N 0.505 120.926 120.500 -0.132 0.000 2.073 41 R HA -0.069 4.277 4.340 0.011 0.000 0.229 41 R C 1.537 177.599 176.300 -0.397 0.000 1.120 41 R CA 1.681 57.607 56.100 -0.291 0.000 0.967 41 R CB -0.136 29.928 30.300 -0.395 0.000 0.862 41 R HN 0.316 nan 8.270 nan 0.000 0.436 42 H N -1.223 117.828 119.070 -0.032 0.000 2.705 42 H HA 0.355 4.918 4.556 0.011 0.000 0.269 42 H C 0.532 175.841 175.328 -0.032 0.000 0.998 42 H CA 0.673 56.703 56.048 -0.031 0.000 1.193 42 H CB 0.619 30.357 29.762 -0.041 0.000 1.485 42 H HN 0.389 nan 8.280 nan 0.000 0.521 43 G N 1.311 110.137 108.800 0.045 0.000 2.756 43 G HA2 -0.264 3.702 3.960 0.011 0.000 0.678 43 G HA3 -0.264 3.702 3.960 0.011 0.000 0.678 43 G C 0.657 175.567 174.900 0.018 0.000 1.349 43 G CA 0.128 45.239 45.100 0.018 0.000 0.847 43 G HN 0.338 nan 8.290 nan 0.000 0.548 44 E N -0.916 119.284 120.200 0.000 0.000 2.051 44 E HA -0.116 4.240 4.350 0.011 0.000 0.192 44 E C 2.522 179.119 176.600 -0.004 0.000 0.991 44 E CA 2.139 58.538 56.400 -0.001 0.000 0.799 44 E CB -0.166 29.532 29.700 -0.002 0.000 0.748 44 E HN 0.590 nan 8.360 nan 0.000 0.449 45 T N 0.256 114.803 114.554 -0.011 0.000 2.732 45 T HA -0.094 4.263 4.350 0.011 0.000 0.261 45 T C 1.946 176.619 174.700 -0.045 0.000 1.040 45 T CA 1.285 63.366 62.100 -0.032 0.000 1.145 45 T CB -0.196 68.651 68.868 -0.035 0.000 0.866 45 T HN 0.014 nan 8.240 nan 0.000 0.427 46 V N 1.428 121.322 119.914 -0.032 0.000 2.358 46 V HA -0.068 4.059 4.120 0.011 0.000 0.246 46 V C 2.874 178.922 176.094 -0.077 0.000 1.047 46 V CA 1.985 64.247 62.300 -0.064 0.000 1.035 46 V CB -1.340 30.455 31.823 -0.046 0.000 0.658 46 V HN 0.608 nan 8.190 nan 0.000 0.452 47 G N -0.447 108.347 108.800 -0.010 0.000 2.418 47 G HA2 -0.226 3.740 3.960 0.011 0.000 0.217 47 G HA3 -0.226 3.740 3.960 0.011 0.000 0.217 47 G C 1.820 176.723 174.900 0.005 0.000 1.158 47 G CA 1.181 46.288 45.100 0.012 0.000 0.771 47 G HN 0.527 nan 8.290 nan 0.000 0.545 48 S N 0.332 116.024 115.700 -0.013 0.000 2.382 48 S HA -0.065 4.411 4.470 0.011 0.000 0.228 48 S C 2.357 176.921 174.600 -0.060 0.000 1.027 48 S CA 0.998 59.184 58.200 -0.022 0.000 0.991 48 S CB -0.170 63.018 63.200 -0.020 0.000 0.823 48 S HN 0.396 nan 8.310 nan 0.000 0.469 49 R N 0.770 121.213 120.500 -0.094 0.000 2.075 49 R HA 0.056 4.402 4.340 0.011 0.000 0.232 49 R C 2.230 178.409 176.300 -0.201 0.000 1.126 49 R CA 1.042 57.058 56.100 -0.140 0.000 0.963 49 R CB -0.522 29.692 30.300 -0.143 0.000 0.858 49 R HN 0.341 nan 8.270 nan 0.000 0.435 50 L N 0.075 121.185 121.223 -0.189 0.000 2.046 50 L HA -0.164 4.182 4.340 0.011 0.000 0.208 50 L C 2.680 179.517 176.870 -0.055 0.000 1.077 50 L CA 1.300 56.012 54.840 -0.212 0.000 0.747 50 L CB -0.579 41.289 42.059 -0.319 0.000 0.896 50 L HN 0.259 nan 8.230 nan 0.000 0.432 51 A N -0.369 122.491 122.820 0.066 0.000 1.902 51 A HA -0.271 4.055 4.320 0.011 0.000 0.217 51 A C 2.349 179.876 177.584 -0.096 0.000 1.181 51 A CA 1.891 53.927 52.037 -0.003 0.000 0.623 51 A CB -0.543 18.523 19.000 0.110 0.000 0.818 51 A HN 0.420 nan 8.150 nan 0.000 0.443 52 M N -0.416 119.121 119.600 -0.106 0.000 2.065 52 M HA -0.162 4.324 4.480 0.011 0.000 0.259 52 M C 1.989 178.203 176.300 -0.144 0.000 1.069 52 M CA 1.888 57.127 55.300 -0.101 0.000 1.110 52 M CB -0.331 32.226 32.600 -0.072 0.000 1.328 52 M HN 0.426 nan 8.290 nan 0.000 0.405 53 L N 0.087 121.117 121.223 -0.322 0.000 2.046 53 L HA -0.250 4.096 4.340 0.011 0.000 0.208 53 L C 2.216 178.924 176.870 -0.270 0.000 1.077 53 L CA 1.525 56.055 54.840 -0.516 0.000 0.747 53 L CB -0.971 40.295 42.059 -1.322 0.000 0.896 53 L HN 0.437 nan 8.230 nan 0.000 0.432 54 N N 0.116 118.688 118.700 -0.213 0.000 2.120 54 N HA -0.165 4.582 4.740 0.011 0.000 0.188 54 N C 1.796 177.310 175.510 0.007 0.000 1.024 54 N CA 1.433 54.439 53.050 -0.074 0.000 0.852 54 N CB -0.056 37.880 38.487 -0.919 0.000 1.003 54 N HN 0.294 nan 8.380 nan 0.000 0.424 55 A N 0.352 123.245 122.820 0.122 0.000 1.933 55 A HA -0.060 4.267 4.320 0.011 0.000 0.218 55 A C 2.208 179.990 177.584 0.330 0.000 1.175 55 A CA 0.956 53.216 52.037 0.372 0.000 0.628 55 A CB -0.779 18.270 19.000 0.080 0.000 0.814 55 A HN 0.361 nan 8.150 nan 0.000 0.444 56 L N -0.400 120.931 121.223 0.180 0.000 2.191 56 L HA -0.094 4.253 4.340 0.011 0.000 0.212 56 L C 1.929 178.971 176.870 0.287 0.000 1.103 56 L CA 1.297 56.249 54.840 0.188 0.000 0.769 56 L CB -0.374 41.743 42.059 0.096 0.000 0.908 56 L HN 0.692 nan 8.230 nan 0.000 0.438 57 I N -5.506 115.214 120.570 0.251 0.000 3.914 57 I HA 0.169 4.346 4.170 0.011 0.000 0.333 57 I C 0.479 176.529 176.117 -0.113 0.000 1.449 57 I CA -0.092 61.291 61.300 0.139 0.000 1.135 57 I CB 0.305 38.371 38.000 0.110 0.000 1.073 57 I HN -0.125 nan 8.210 nan 0.000 0.401 58 S N 2.525 118.303 115.700 0.130 0.000 4.120 58 S HA 0.322 4.798 4.470 0.011 0.000 0.196 58 S C -0.631 173.987 174.600 0.030 0.000 1.447 58 S CA -0.351 57.876 58.200 0.046 0.000 0.939 58 S CB -0.925 62.537 63.200 0.435 0.000 1.496 58 S HN 0.627 nan 8.310 nan 0.000 0.460 59 Y N -2.001 118.251 120.300 -0.080 0.000 2.588 59 Y HA 0.632 5.188 4.550 0.011 0.000 0.343 59 Y C -0.014 175.830 175.900 -0.092 0.000 1.065 59 Y CA -1.869 56.186 58.100 -0.076 0.000 1.038 59 Y CB 0.598 39.031 38.460 -0.044 0.000 1.297 59 Y HN 0.116 nan 8.280 nan 0.000 0.467 60 R N 1.730 122.294 120.500 0.108 0.000 3.251 60 R HA -0.173 4.173 4.340 0.011 0.000 0.249 60 R C -0.551 175.686 176.300 -0.105 0.000 0.949 60 R CA 0.981 57.096 56.100 0.026 0.000 0.645 60 R CB -1.656 28.721 30.300 0.129 0.000 1.065 60 R HN 0.852 nan 8.270 nan 0.000 0.452 61 L N -0.470 120.686 121.223 -0.111 0.000 2.640 61 L HA 0.067 4.414 4.340 0.011 0.000 0.230 61 L C 0.625 177.463 176.870 -0.053 0.000 1.123 61 L CA 0.193 54.951 54.840 -0.137 0.000 0.900 61 L CB 0.366 42.307 42.059 -0.197 0.000 1.146 61 L HN 0.327 nan 8.230 nan 0.000 0.484 62 T N 0.769 115.305 114.554 -0.030 0.000 3.946 62 T HA -0.218 4.138 4.350 0.011 0.000 0.356 62 T C 1.210 175.920 174.700 0.017 0.000 0.758 62 T CA 0.788 62.884 62.100 -0.006 0.000 1.911 62 T CB -1.635 67.229 68.868 -0.006 0.000 1.835 62 T HN 0.785 nan 8.240 nan 0.000 0.807 63 G N 0.239 109.049 108.800 0.018 0.000 2.162 63 G HA2 -0.312 3.655 3.960 0.011 0.000 0.260 63 G HA3 -0.312 3.655 3.960 0.011 0.000 0.260 63 G C 0.459 175.358 174.900 -0.001 0.000 0.976 63 G CA 0.458 45.579 45.100 0.034 0.000 0.655 63 G HN 0.584 nan 8.290 nan 0.000 0.533 64 K N 0.632 121.020 120.400 -0.020 0.000 2.576 64 K HA 0.340 4.667 4.320 0.011 0.000 0.209 64 K C 2.083 178.606 176.600 -0.128 0.000 1.049 64 K CA 0.422 56.664 56.287 -0.075 0.000 1.140 64 K CB 0.285 32.783 32.500 -0.003 0.000 0.871 64 K HN 0.339 nan 8.250 nan 0.000 0.479 65 G N 1.531 110.307 108.800 -0.040 0.000 2.440 65 G HA2 -0.279 3.688 3.960 0.011 0.000 0.218 65 G HA3 -0.279 3.688 3.960 0.011 0.000 0.218 65 G C 1.282 176.291 174.900 0.182 0.000 1.154 65 G CA 0.763 45.916 45.100 0.089 0.000 0.767 65 G HN 0.286 nan 8.290 nan 0.000 0.552 66 E N 0.696 120.935 120.200 0.064 0.000 2.051 66 E HA -0.036 4.321 4.350 0.011 0.000 0.192 66 E C 2.481 179.096 176.600 0.025 0.000 0.991 66 E CA 1.310 57.757 56.400 0.079 0.000 0.799 66 E CB -0.218 29.497 29.700 0.024 0.000 0.748 66 E HN 0.483 nan 8.360 nan 0.000 0.449 67 E N -0.703 119.403 120.200 -0.157 0.000 2.110 67 E HA -0.202 4.155 4.350 0.011 0.000 0.193 67 E C 1.908 178.180 176.600 -0.548 0.000 0.988 67 E CA 1.414 57.595 56.400 -0.366 0.000 0.804 67 E CB -0.254 29.076 29.700 -0.616 0.000 0.745 67 E HN 0.436 nan 8.360 nan 0.000 0.458 68 H N -1.116 117.519 119.070 -0.725 0.000 2.321 68 H HA -0.158 4.404 4.556 0.011 0.000 0.300 68 H C 1.519 176.788 175.328 -0.097 0.000 1.087 68 H CA 1.904 57.673 56.048 -0.464 0.000 1.319 68 H CB -0.419 29.118 29.762 -0.375 0.000 1.379 68 H HN 0.202 nan 8.280 nan 0.000 0.501 69 W N 1.129 122.343 121.300 -0.143 0.000 2.388 69 W HA -0.052 4.614 4.660 0.011 0.000 0.294 69 W C 2.784 179.375 176.519 0.120 0.000 1.212 69 W CA 1.321 58.638 57.345 -0.047 0.000 1.271 69 W CB -0.115 29.345 29.460 -0.001 0.000 1.126 69 W HN 0.415 nan 8.180 nan 0.000 0.535 70 E N -0.540 119.821 120.200 0.268 0.000 2.077 70 E HA -0.316 4.041 4.350 0.011 0.000 0.193 70 E C 2.033 178.779 176.600 0.242 0.000 0.989 70 E CA 1.526 58.061 56.400 0.225 0.000 0.800 70 E CB -0.565 29.232 29.700 0.160 0.000 0.746 70 E HN 0.388 nan 8.360 nan 0.000 0.452 71 Y N 0.224 120.615 120.300 0.152 0.000 2.145 71 Y HA -0.264 4.293 4.550 0.011 0.000 0.286 71 Y C 1.979 178.035 175.900 0.259 0.000 1.145 71 Y CA 2.066 60.310 58.100 0.240 0.000 1.148 71 Y CB -0.592 38.102 38.460 0.389 0.000 0.981 71 Y HN 0.205 nan 8.280 nan 0.000 0.507 72 F N 0.575 120.626 119.950 0.168 0.000 2.065 72 F HA -0.186 4.347 4.527 0.011 0.000 0.298 72 F C 2.310 178.175 175.800 0.107 0.000 1.112 72 F CA 2.246 60.288 58.000 0.069 0.000 1.212 72 F CB -0.992 37.933 39.000 -0.126 0.000 0.975 72 F HN 0.056 nan 8.300 nan 0.000 0.476 73 G N 0.016 108.853 108.800 0.063 0.000 2.421 73 G HA2 -0.246 3.721 3.960 0.011 0.000 0.216 73 G HA3 -0.246 3.721 3.960 0.011 0.000 0.216 73 G C 1.723 176.566 174.900 -0.095 0.000 1.171 73 G CA 0.861 45.939 45.100 -0.037 0.000 0.775 73 G HN 0.383 nan 8.290 nan 0.000 0.543 74 K N -0.833 119.527 120.400 -0.067 0.000 2.097 74 K HA -0.068 4.258 4.320 0.011 0.000 0.205 74 K C 2.182 178.657 176.600 -0.208 0.000 1.050 74 K CA 1.091 57.313 56.287 -0.108 0.000 0.938 74 K CB -0.314 32.143 32.500 -0.073 0.000 0.718 74 K HN 0.394 nan 8.250 nan 0.000 0.442 75 Y N 0.396 120.408 120.300 -0.480 0.000 2.114 75 Y HA -0.226 4.331 4.550 0.011 0.000 0.284 75 Y C 1.747 177.292 175.900 -0.591 0.000 1.143 75 Y CA 1.638 59.355 58.100 -0.640 0.000 1.135 75 Y CB -0.160 37.773 38.460 -0.878 0.000 0.980 75 Y HN -0.093 nan 8.280 nan 0.000 0.499 76 F N -0.598 119.254 119.950 -0.163 0.000 2.512 76 F HA -0.013 4.520 4.527 0.011 0.000 0.296 76 F C 2.752 178.533 175.800 -0.032 0.000 1.110 76 F CA 0.994 58.915 58.000 -0.132 0.000 1.446 76 F CB -0.830 37.968 39.000 -0.336 0.000 1.092 76 F HN 0.155 nan 8.300 nan 0.000 0.554 77 S N 0.468 116.174 115.700 0.010 0.000 2.447 77 S HA -0.209 4.267 4.470 0.011 0.000 0.233 77 S C 1.520 176.074 174.600 -0.078 0.000 1.006 77 S CA 1.235 59.412 58.200 -0.037 0.000 0.957 77 S CB -0.555 62.610 63.200 -0.059 0.000 0.773 77 S HN 0.668 nan 8.310 nan 0.000 0.507 78 Q N -0.411 119.330 119.800 -0.098 0.000 2.155 78 Q HA 0.530 4.877 4.340 0.011 0.000 0.220 78 Q C -0.466 175.457 176.000 -0.129 0.000 0.819 78 Q CA -0.589 55.141 55.803 -0.121 0.000 1.032 78 Q CB 0.200 28.851 28.738 -0.145 0.000 1.151 78 Q HN 0.445 nan 8.270 nan 0.000 0.487 79 L N 1.363 122.543 121.223 -0.071 0.000 2.436 79 L HA 0.484 4.831 4.340 0.011 0.000 0.268 79 L C -1.158 175.789 176.870 0.127 0.000 0.974 79 L CA -0.680 54.124 54.840 -0.059 0.000 0.826 79 L CB 2.410 44.329 42.059 -0.233 0.000 1.291 79 L HN 0.109 nan 8.230 nan 0.000 0.406 80 E N 2.510 122.763 120.200 0.089 0.000 2.384 80 E HA 0.392 4.749 4.350 0.011 0.000 0.266 80 E C -1.391 175.308 176.600 0.165 0.000 1.012 80 E CA 0.103 56.599 56.400 0.161 0.000 0.901 80 E CB 0.941 30.684 29.700 0.073 0.000 0.967 80 E HN 0.399 nan 8.360 nan 0.000 0.435 81 V N 7.020 127.042 119.914 0.180 0.000 2.459 81 V HA 0.241 4.368 4.120 0.011 0.000 0.295 81 V C 0.467 176.591 176.094 0.050 0.000 1.029 81 V CA -0.557 61.773 62.300 0.050 0.000 0.874 81 V CB 1.302 33.007 31.823 -0.197 0.000 0.985 81 V HN 0.724 nan 8.190 nan 0.000 0.438 82 I N 1.432 122.032 120.570 0.050 0.000 3.818 82 I HA 0.259 4.436 4.170 0.011 0.000 0.242 82 I C 0.723 176.860 176.117 0.034 0.000 1.111 82 I CA 0.634 61.958 61.300 0.041 0.000 1.576 82 I CB -0.070 37.956 38.000 0.043 0.000 1.572 82 I HN 0.570 nan 8.210 nan 0.000 0.450 83 D N 2.652 123.080 120.400 0.046 0.000 2.428 83 D HA 0.136 4.783 4.640 0.011 0.000 0.221 83 D C 1.146 177.483 176.300 0.062 0.000 1.123 83 D CA -0.088 53.940 54.000 0.047 0.000 0.869 83 D CB 1.573 42.405 40.800 0.052 0.000 1.032 83 D HN 0.116 nan 8.370 nan 0.000 0.506 84 L N 3.780 125.025 121.223 0.037 0.000 2.012 84 L HA -0.195 4.151 4.340 0.011 0.000 0.210 84 L C 2.475 179.405 176.870 0.099 0.000 1.073 84 L CA 1.450 56.308 54.840 0.030 0.000 0.748 84 L CB -0.140 41.901 42.059 -0.029 0.000 0.891 84 L HN 0.538 nan 8.230 nan 0.000 0.431 85 c N 0.280 118.932 118.600 0.087 0.000 2.432 85 c HA -0.169 4.408 4.570 0.011 0.000 0.277 85 c C 2.945 177.141 174.090 0.176 0.000 1.249 85 c CA 1.149 57.555 56.329 0.128 0.000 1.725 85 c CB -0.917 41.644 42.510 0.086 0.000 2.028 85 c HN 0.510 nan 8.230 nan 0.000 0.477 86 R N 0.374 120.954 120.500 0.134 0.000 2.081 86 R HA -0.113 4.233 4.340 0.011 0.000 0.235 86 R C 1.772 178.175 176.300 0.171 0.000 1.131 86 R CA 1.983 58.162 56.100 0.131 0.000 0.960 86 R CB -0.477 29.881 30.300 0.095 0.000 0.856 86 R HN 0.593 nan 8.270 nan 0.000 0.436 87 D N -0.009 120.511 120.400 0.201 0.000 2.144 87 D HA -0.150 4.497 4.640 0.011 0.000 0.200 87 D C 1.530 178.055 176.300 0.374 0.000 0.978 87 D CA 0.942 55.104 54.000 0.271 0.000 0.833 87 D CB -0.222 40.745 40.800 0.278 0.000 0.961 87 D HN 0.077 nan 8.370 nan 0.000 0.470 88 F N 0.762 120.860 119.950 0.247 0.000 2.146 88 F HA -0.125 4.408 4.527 0.011 0.000 0.298 88 F C 1.963 177.942 175.800 0.298 0.000 1.096 88 F CA 0.726 58.910 58.000 0.307 0.000 1.275 88 F CB -0.077 39.014 39.000 0.152 0.000 1.008 88 F HN -0.138 nan 8.300 nan 0.000 0.480 89 L N 0.717 122.098 121.223 0.264 0.000 2.046 89 L HA -0.219 4.127 4.340 0.011 0.000 0.208 89 L C 2.415 179.312 176.870 0.045 0.000 1.077 89 L CA 1.771 56.697 54.840 0.142 0.000 0.747 89 L CB -1.199 40.946 42.059 0.143 0.000 0.896 89 L HN 0.111 nan 8.230 nan 0.000 0.432 90 K N -1.274 119.176 120.400 0.083 0.000 2.057 90 K HA -0.272 4.054 4.320 0.011 0.000 0.207 90 K C 2.390 178.990 176.600 0.000 0.000 1.049 90 K CA 1.602 57.926 56.287 0.061 0.000 0.931 90 K CB -0.385 32.186 32.500 0.118 0.000 0.714 90 K HN 0.288 nan 8.250 nan 0.000 0.440 91 Y N 1.438 121.623 120.300 -0.191 0.000 2.165 91 Y HA -0.220 4.336 4.550 0.011 0.000 0.286 91 Y C 1.704 177.363 175.900 -0.401 0.000 1.155 91 Y CA 1.763 59.556 58.100 -0.511 0.000 1.164 91 Y CB -0.247 37.781 38.460 -0.720 0.000 0.978 91 Y HN 0.033 nan 8.280 nan 0.000 0.513 92 I N 0.575 120.828 120.570 -0.529 0.000 2.208 92 I HA -0.320 3.857 4.170 0.011 0.000 0.245 92 I C 2.206 178.110 176.117 -0.354 0.000 1.097 92 I CA 1.998 63.003 61.300 -0.492 0.000 1.363 92 I CB -0.461 37.407 38.000 -0.219 0.000 1.051 92 I HN 0.347 nan 8.210 nan 0.000 0.413 93 E N -0.036 120.030 120.200 -0.224 0.000 2.150 93 E HA -0.152 4.205 4.350 0.011 0.000 0.193 93 E C 2.001 178.495 176.600 -0.177 0.000 0.985 93 E CA 1.583 57.889 56.400 -0.157 0.000 0.814 93 E CB -0.051 29.601 29.700 -0.080 0.000 0.752 93 E HN 0.473 nan 8.360 nan 0.000 0.466 94 T N 0.106 114.538 114.554 -0.204 0.000 3.035 94 T HA -0.026 4.331 4.350 0.011 0.000 0.259 94 T C 1.045 175.601 174.700 -0.239 0.000 1.078 94 T CA 0.170 62.186 62.100 -0.141 0.000 1.132 94 T CB 0.202 69.066 68.868 -0.006 0.000 0.900 94 T HN -0.013 nan 8.240 nan 0.000 0.480 95 S N 2.231 117.676 115.700 -0.425 0.000 2.533 95 S HA 0.088 4.565 4.470 0.011 0.000 0.282 95 S C -1.719 172.504 174.600 -0.628 0.000 1.304 95 S CA -1.386 56.441 58.200 -0.622 0.000 1.063 95 S CB 0.866 63.669 63.200 -0.661 0.000 0.881 95 S HN 0.024 nan 8.310 nan 0.000 0.493 96 P HA 0.013 nan 4.420 nan 0.000 0.225 96 P C 0.213 176.973 177.300 -0.900 0.000 1.148 96 P CA 0.963 63.512 63.100 -0.919 0.000 0.779 96 P CB 0.016 30.977 31.700 -1.232 0.000 0.780 97 F N -2.058 117.678 119.950 -0.356 0.000 2.721 97 F HA 0.232 4.765 4.527 0.011 0.000 0.301 97 F C 1.579 177.205 175.800 -0.290 0.000 1.096 97 F CA 0.370 58.210 58.000 -0.267 0.000 1.308 97 F CB -0.376 38.506 39.000 -0.196 0.000 1.086 97 F HN -0.209 nan 8.300 nan 0.000 0.587 98 L N -0.363 120.735 121.223 -0.208 0.000 2.910 98 L HA 0.198 4.545 4.340 0.011 0.000 0.252 98 L C 1.534 178.277 176.870 -0.212 0.000 1.195 98 L CA 0.066 54.760 54.840 -0.242 0.000 1.003 98 L CB -0.036 41.852 42.059 -0.285 0.000 1.328 98 L HN 0.001 nan 8.230 nan 0.000 0.540 99 K N 0.354 120.640 120.400 -0.190 0.000 2.148 99 K HA -0.005 4.321 4.320 0.011 0.000 0.204 99 K C 0.423 176.955 176.600 -0.114 0.000 1.050 99 K CA 0.762 56.956 56.287 -0.153 0.000 0.942 99 K CB 0.131 32.541 32.500 -0.150 0.000 0.724 99 K HN 0.092 nan 8.250 nan 0.000 0.446 100 I N 1.199 121.705 120.570 -0.108 0.000 2.517 100 I HA 0.031 4.208 4.170 0.011 0.000 0.285 100 I C 1.137 177.219 176.117 -0.058 0.000 1.106 100 I CA 0.519 61.777 61.300 -0.071 0.000 1.402 100 I CB 0.067 38.032 38.000 -0.058 0.000 1.399 100 I HN 0.446 nan 8.210 nan 0.000 0.535 101 G N 4.307 113.093 108.800 -0.024 0.000 2.273 101 G HA2 -0.234 3.732 3.960 0.011 0.000 0.280 101 G HA3 -0.234 3.732 3.960 0.011 0.000 0.280 101 G C 0.961 175.859 174.900 -0.003 0.000 1.047 101 G CA 0.453 45.560 45.100 0.012 0.000 0.869 101 G HN 0.625 nan 8.290 nan 0.000 0.502 102 V N -0.416 119.475 119.914 -0.039 0.000 2.407 102 V HA -0.131 3.996 4.120 0.011 0.000 0.248 102 V C 2.608 178.693 176.094 -0.015 0.000 1.055 102 V CA 2.885 65.153 62.300 -0.054 0.000 1.049 102 V CB -0.027 31.748 31.823 -0.081 0.000 0.662 102 V HN 0.536 nan 8.190 nan 0.000 0.455 103 E N 0.399 120.599 120.200 -0.000 0.000 2.106 103 E HA -0.111 4.246 4.350 0.011 0.000 0.192 103 E C 2.257 178.881 176.600 0.040 0.000 0.984 103 E CA 1.465 57.875 56.400 0.016 0.000 0.806 103 E CB -0.608 29.098 29.700 0.011 0.000 0.750 103 E HN 0.680 nan 8.360 nan 0.000 0.458 104 A N 1.354 124.207 122.820 0.055 0.000 1.968 104 A HA -0.131 4.196 4.320 0.011 0.000 0.217 104 A C 2.155 179.819 177.584 0.132 0.000 1.169 104 A CA 0.934 53.022 52.037 0.085 0.000 0.638 104 A CB -0.318 18.738 19.000 0.093 0.000 0.812 104 A HN 0.089 nan 8.150 nan 0.000 0.446 105 R N 0.030 120.609 120.500 0.132 0.000 2.073 105 R HA -0.133 4.214 4.340 0.011 0.000 0.234 105 R C 2.134 178.514 176.300 0.134 0.000 1.134 105 R CA 1.766 57.949 56.100 0.137 0.000 0.952 105 R CB -0.313 29.995 30.300 0.014 0.000 0.850 105 R HN 0.497 nan 8.270 nan 0.000 0.433 106 K N 0.735 121.191 120.400 0.093 0.000 2.057 106 K HA -0.195 4.132 4.320 0.011 0.000 0.207 106 K C 2.130 178.794 176.600 0.107 0.000 1.049 106 K CA 1.426 57.775 56.287 0.104 0.000 0.931 106 K CB -0.104 32.436 32.500 0.065 0.000 0.714 106 K HN 0.070 nan 8.250 nan 0.000 0.440 107 K N 1.460 121.912 120.400 0.086 0.000 2.097 107 K HA -0.173 4.153 4.320 0.011 0.000 0.205 107 K C 2.236 178.883 176.600 0.078 0.000 1.050 107 K CA 1.188 57.518 56.287 0.072 0.000 0.938 107 K CB 0.019 32.552 32.500 0.055 0.000 0.718 107 K HN -0.016 nan 8.250 nan 0.000 0.442 108 R N 0.143 120.703 120.500 0.100 0.000 2.066 108 R HA -0.084 4.263 4.340 0.011 0.000 0.232 108 R C 2.157 178.514 176.300 0.096 0.000 1.131 108 R CA 1.379 57.536 56.100 0.095 0.000 0.955 108 R CB -0.382 29.999 30.300 0.135 0.000 0.851 108 R HN 0.273 nan 8.270 nan 0.000 0.432 109 A N 1.252 124.154 122.820 0.137 0.000 1.908 109 A HA -0.155 4.172 4.320 0.011 0.000 0.218 109 A C 2.214 179.856 177.584 0.095 0.000 1.181 109 A CA 1.248 53.364 52.037 0.131 0.000 0.627 109 A CB -0.625 18.542 19.000 0.279 0.000 0.818 109 A HN 0.400 nan 8.150 nan 0.000 0.445 110 L N -0.779 120.506 121.223 0.103 0.000 2.079 110 L HA -0.227 4.119 4.340 0.011 0.000 0.210 110 L C 2.584 179.487 176.870 0.056 0.000 1.081 110 L CA 1.722 56.610 54.840 0.080 0.000 0.752 110 L CB -0.328 41.776 42.059 0.074 0.000 0.896 110 L HN 0.410 nan 8.230 nan 0.000 0.433 111 K N -0.387 120.041 120.400 0.047 0.000 2.103 111 K HA -0.145 4.181 4.320 0.011 0.000 0.207 111 K C 1.707 178.322 176.600 0.025 0.000 1.048 111 K CA 1.468 57.772 56.287 0.029 0.000 0.930 111 K CB -0.157 32.353 32.500 0.017 0.000 0.716 111 K HN 0.300 nan 8.250 nan 0.000 0.444 112 A N -0.009 122.828 122.820 0.028 0.000 2.308 112 A HA 0.043 4.369 4.320 0.011 0.000 0.217 112 A C 1.872 179.493 177.584 0.061 0.000 1.216 112 A CA -0.105 51.956 52.037 0.041 0.000 0.864 112 A CB -0.403 18.608 19.000 0.018 0.000 0.902 112 A HN 0.313 nan 8.150 nan 0.000 0.499 113 c N 0.052 118.678 118.600 0.043 0.000 2.413 113 c HA -0.103 4.474 4.570 0.011 0.000 0.277 113 c C 1.613 175.720 174.090 0.028 0.000 1.265 113 c CA 1.478 57.823 56.329 0.028 0.000 1.752 113 c CB -0.621 41.920 42.510 0.051 0.000 1.998 113 c HN 0.614 nan 8.230 nan 0.000 0.489 114 D N -2.064 118.369 120.400 0.055 0.000 2.369 114 D HA 0.100 4.747 4.640 0.011 0.000 0.211 114 D C 0.075 176.412 176.300 0.062 0.000 1.077 114 D CA 0.002 54.028 54.000 0.044 0.000 0.842 114 D CB -0.173 40.654 40.800 0.044 0.000 0.947 114 D HN 0.563 nan 8.370 nan 0.000 0.509 115 Y N 1.833 122.112 120.300 -0.034 0.000 2.359 115 Y HA 0.270 4.827 4.550 0.011 0.000 0.334 115 Y C -0.431 175.443 175.900 -0.043 0.000 1.058 115 Y CA -0.591 57.489 58.100 -0.034 0.000 1.244 115 Y CB 0.749 39.190 38.460 -0.032 0.000 1.187 115 Y HN -0.353 nan 8.280 nan 0.000 0.510 116 V N 9.748 129.224 119.914 -0.729 0.000 2.328 116 V HA 0.311 4.437 4.120 0.011 0.000 0.278 116 V C -2.006 173.535 176.094 -0.921 0.000 1.021 116 V CA -1.858 60.081 62.300 -0.602 0.000 0.838 116 V CB 0.759 32.395 31.823 -0.313 0.000 0.999 116 V HN 0.734 nan 8.190 nan 0.000 0.447 117 P HA 0.115 nan 4.420 nan 0.000 0.271 117 P C -0.647 176.520 177.300 -0.221 0.000 1.218 117 P CA -0.347 62.510 63.100 -0.405 0.000 0.780 117 P CB 0.813 32.442 31.700 -0.119 0.000 0.901 118 N N 2.493 121.125 118.700 -0.113 0.000 2.462 118 N HA 0.113 4.860 4.740 0.011 0.000 0.242 118 N C 0.998 176.460 175.510 -0.081 0.000 1.010 118 N CA -0.248 52.755 53.050 -0.078 0.000 0.939 118 N CB -0.142 38.318 38.487 -0.046 0.000 1.127 118 N HN 0.303 nan 8.380 nan 0.000 0.509 119 L N 2.049 123.220 121.223 -0.088 0.000 2.376 119 L HA 0.021 4.367 4.340 0.011 0.000 0.219 119 L C 1.136 177.790 176.870 -0.360 0.000 1.133 119 L CA 0.872 55.617 54.840 -0.157 0.000 0.816 119 L CB 0.028 42.080 42.059 -0.012 0.000 0.933 119 L HN 0.527 nan 8.230 nan 0.000 0.449 120 E N -0.872 119.185 120.200 -0.238 0.000 2.474 120 E HA -0.018 4.339 4.350 0.011 0.000 0.195 120 E C -0.124 176.393 176.600 -0.138 0.000 1.039 120 E CA -0.024 56.234 56.400 -0.236 0.000 0.881 120 E CB 0.449 30.081 29.700 -0.114 0.000 0.970 120 E HN 0.126 nan 8.360 nan 0.000 0.486 121 D N 0.545 120.882 120.400 -0.105 0.000 2.517 121 D HA 0.127 4.773 4.640 0.011 0.000 0.263 121 D C 0.620 176.891 176.300 -0.048 0.000 1.233 121 D CA -0.157 53.808 54.000 -0.060 0.000 0.849 121 D CB 0.274 41.056 40.800 -0.029 0.000 1.261 121 D HN 0.020 nan 8.370 nan 0.000 0.516 122 L N 0.882 122.063 121.223 -0.070 0.000 2.201 122 L HA 0.081 4.428 4.340 0.011 0.000 0.212 122 L C 2.391 179.249 176.870 -0.020 0.000 1.105 122 L CA 1.234 56.042 54.840 -0.053 0.000 0.775 122 L CB 0.016 42.025 42.059 -0.083 0.000 0.913 122 L HN 0.366 nan 8.230 nan 0.000 0.440 123 G N 0.330 109.122 108.800 -0.012 0.000 2.402 123 G HA2 -0.269 3.698 3.960 0.011 0.000 0.216 123 G HA3 -0.269 3.698 3.960 0.011 0.000 0.216 123 G C 1.551 176.463 174.900 0.019 0.000 1.162 123 G CA 0.583 45.688 45.100 0.007 0.000 0.777 123 G HN 0.225 nan 8.290 nan 0.000 0.539 124 L N 0.953 122.187 121.223 0.019 0.000 2.056 124 L HA 0.039 4.385 4.340 0.011 0.000 0.207 124 L C 2.833 179.737 176.870 0.056 0.000 1.078 124 L CA 2.466 57.325 54.840 0.032 0.000 0.749 124 L CB -0.986 41.089 42.059 0.027 0.000 0.901 124 L HN 0.162 nan 8.230 nan 0.000 0.433 125 T N -0.013 114.581 114.554 0.067 0.000 2.720 125 T HA -0.197 4.159 4.350 0.011 0.000 0.268 125 T C 1.795 176.536 174.700 0.067 0.000 1.037 125 T CA 1.774 63.950 62.100 0.126 0.000 1.144 125 T CB -0.417 68.515 68.868 0.106 0.000 0.864 125 T HN 0.312 nan 8.240 nan 0.000 0.444 126 L N 1.291 122.534 121.223 0.033 0.000 2.046 126 L HA 0.043 4.389 4.340 0.011 0.000 0.208 126 L C 2.472 179.355 176.870 0.023 0.000 1.077 126 L CA 1.772 56.621 54.840 0.015 0.000 0.747 126 L CB -0.604 41.461 42.059 0.010 0.000 0.896 126 L HN 0.067 nan 8.230 nan 0.000 0.432 127 R N -0.990 119.537 120.500 0.045 0.000 2.073 127 R HA -0.195 4.152 4.340 0.011 0.000 0.234 127 R C 2.307 178.694 176.300 0.144 0.000 1.134 127 R CA 1.963 58.120 56.100 0.094 0.000 0.952 127 R CB -0.202 30.154 30.300 0.092 0.000 0.850 127 R HN 0.560 nan 8.270 nan 0.000 0.433 128 Q N 0.136 119.958 119.800 0.036 0.000 2.084 128 Q HA -0.160 4.187 4.340 0.011 0.000 0.202 128 Q C 2.279 178.174 176.000 -0.175 0.000 0.978 128 Q CA 1.618 57.376 55.803 -0.074 0.000 0.844 128 Q CB -0.112 28.558 28.738 -0.114 0.000 0.898 128 Q HN 0.379 nan 8.270 nan 0.000 0.426 129 L N 0.363 121.460 121.223 -0.210 0.000 2.079 129 L HA -0.226 4.121 4.340 0.011 0.000 0.210 129 L C 2.689 179.502 176.870 -0.095 0.000 1.081 129 L CA 1.244 55.960 54.840 -0.207 0.000 0.752 129 L CB -0.570 41.417 42.059 -0.119 0.000 0.896 129 L HN 0.267 nan 8.230 nan 0.000 0.433 130 S N -0.759 114.918 115.700 -0.039 0.000 2.383 130 S HA -0.247 4.229 4.470 0.011 0.000 0.229 130 S C 1.860 176.390 174.600 -0.117 0.000 1.030 130 S CA 1.513 59.671 58.200 -0.071 0.000 1.002 130 S CB -0.288 62.865 63.200 -0.078 0.000 0.829 130 S HN 0.519 nan 8.310 nan 0.000 0.467 131 H N 0.744 119.763 119.070 -0.084 0.000 2.357 131 H HA 0.193 4.756 4.556 0.011 0.000 0.301 131 H C 2.045 177.320 175.328 -0.088 0.000 1.082 131 H CA 1.784 57.786 56.048 -0.076 0.000 1.342 131 H CB -0.283 29.435 29.762 -0.073 0.000 1.389 131 H HN 0.382 nan 8.280 nan 0.000 0.511 132 I N -0.447 120.116 120.570 -0.012 0.000 2.202 132 I HA -0.215 3.962 4.170 0.011 0.000 0.242 132 I C 1.882 177.971 176.117 -0.046 0.000 1.091 132 I CA 1.000 62.260 61.300 -0.066 0.000 1.368 132 I CB -0.101 37.788 38.000 -0.184 0.000 1.058 132 I HN 0.097 nan 8.210 nan 0.000 0.410 133 V N 0.360 120.241 119.914 -0.056 0.000 2.788 133 V HA 0.107 4.233 4.120 0.011 0.000 0.251 133 V C 1.254 177.323 176.094 -0.042 0.000 1.068 133 V CA 1.014 63.290 62.300 -0.040 0.000 1.090 133 V CB -0.806 30.994 31.823 -0.039 0.000 0.710 133 V HN 0.711 nan 8.190 nan 0.000 0.467 134 G N 0.441 109.209 108.800 -0.055 0.000 2.470 134 G HA2 0.181 4.147 3.960 0.011 0.000 0.286 134 G HA3 0.181 4.147 3.960 0.011 0.000 0.286 134 G C -0.208 174.654 174.900 -0.064 0.000 1.115 134 G CA 0.290 45.353 45.100 -0.063 0.000 1.122 134 G HN 1.223 nan 8.290 nan 0.000 0.522 135 A N 0.507 123.285 122.820 -0.071 0.000 2.606 135 A HA 0.901 5.228 4.320 0.011 0.000 0.293 135 A C 0.236 177.794 177.584 -0.045 0.000 1.082 135 A CA -0.755 51.253 52.037 -0.049 0.000 0.685 135 A CB 1.088 20.061 19.000 -0.046 0.000 1.284 135 A HN 0.705 nan 8.150 nan 0.000 0.408 136 R N 0.396 120.894 120.500 -0.003 0.000 2.679 136 R HA 0.127 4.474 4.340 0.011 0.000 0.268 136 R C 1.493 177.809 176.300 0.026 0.000 1.044 136 R CA 0.316 56.427 56.100 0.018 0.000 1.105 136 R CB 0.527 30.879 30.300 0.086 0.000 0.989 136 R HN 0.840 nan 8.270 nan 0.000 0.447 137 R N 1.156 121.667 120.500 0.020 0.000 2.152 137 R HA -0.162 4.185 4.340 0.011 0.000 0.232 137 R C 0.331 176.666 176.300 0.057 0.000 1.117 137 R CA 1.556 57.672 56.100 0.026 0.000 0.981 137 R CB -0.052 30.262 30.300 0.024 0.000 0.870 137 R HN 0.554 nan 8.270 nan 0.000 0.451 138 E N 0.984 121.248 120.200 0.107 0.000 2.489 138 E HA 0.038 4.394 4.350 0.011 0.000 0.193 138 E C 0.048 176.748 176.600 0.167 0.000 1.057 138 E CA 0.006 56.508 56.400 0.169 0.000 0.866 138 E CB 0.113 29.957 29.700 0.240 0.000 0.916 138 E HN 0.229 nan 8.360 nan 0.000 0.500 139 Q N 1.491 121.337 119.800 0.075 0.000 2.364 139 Q HA -0.062 4.285 4.340 0.011 0.000 0.267 139 Q C 1.287 177.214 176.000 -0.122 0.000 0.999 139 Q CA 0.257 55.998 55.803 -0.105 0.000 0.886 139 Q CB 0.908 29.611 28.738 -0.058 0.000 1.243 139 Q HN 0.022 nan 8.270 nan 0.000 0.415 140 K N 2.594 122.855 120.400 -0.232 0.000 2.044 140 K HA -0.170 4.156 4.320 0.011 0.000 0.210 140 K C 1.400 178.006 176.600 0.009 0.000 1.049 140 K CA 2.351 58.566 56.287 -0.119 0.000 0.927 140 K CB -0.174 32.229 32.500 -0.161 0.000 0.713 140 K HN 0.649 nan 8.250 nan 0.000 0.443 141 T N 2.155 116.719 114.554 0.017 0.000 2.867 141 T HA -0.037 4.319 4.350 0.011 0.000 0.268 141 T C 1.957 176.742 174.700 0.141 0.000 1.057 141 T CA 1.008 63.191 62.100 0.137 0.000 1.136 141 T CB -0.002 68.941 68.868 0.125 0.000 0.874 141 T HN 0.161 nan 8.240 nan 0.000 0.466 142 L N 1.298 122.555 121.223 0.057 0.000 2.044 142 L HA -0.056 4.291 4.340 0.011 0.000 0.205 142 L C 2.876 179.763 176.870 0.029 0.000 1.075 142 L CA 1.076 55.936 54.840 0.033 0.000 0.747 142 L CB -0.882 41.182 42.059 0.007 0.000 0.903 142 L HN 0.240 nan 8.230 nan 0.000 0.435 143 V N -3.249 116.687 119.914 0.037 0.000 2.427 143 V HA -0.275 3.852 4.120 0.011 0.000 0.248 143 V C 2.374 178.482 176.094 0.023 0.000 1.051 143 V CA 1.375 63.686 62.300 0.019 0.000 1.048 143 V CB -1.135 30.704 31.823 0.026 0.000 0.666 143 V HN 0.306 nan 8.190 nan 0.000 0.456 144 F N 2.620 122.520 119.950 -0.082 0.000 2.134 144 F HA -0.112 4.422 4.527 0.012 0.000 0.299 144 F C 2.327 178.057 175.800 -0.116 0.000 1.097 144 F CA 2.312 60.247 58.000 -0.109 0.000 1.264 144 F CB -0.910 38.056 39.000 -0.056 0.000 1.001 144 F HN 0.166 nan 8.300 nan 0.000 0.479 145 T N 1.669 116.125 114.554 -0.164 0.000 2.759 145 T HA -0.162 4.195 4.350 0.011 0.000 0.269 145 T C 2.108 176.657 174.700 -0.252 0.000 1.042 145 T CA 1.552 63.507 62.100 -0.241 0.000 1.140 145 T CB -0.295 68.538 68.868 -0.059 0.000 0.864 145 T HN 0.150 nan 8.240 nan 0.000 0.455 146 I N 1.511 121.975 120.570 -0.178 0.000 2.226 146 I HA -0.134 4.043 4.170 0.011 0.000 0.245 146 I C 2.412 178.373 176.117 -0.260 0.000 1.100 146 I CA 1.429 62.628 61.300 -0.169 0.000 1.374 146 I CB -1.088 36.845 38.000 -0.111 0.000 1.057 146 I HN 0.301 nan 8.210 nan 0.000 0.413 147 K N 1.111 121.298 120.400 -0.356 0.000 2.032 147 K HA -0.198 4.128 4.320 0.011 0.000 0.209 147 K C 2.101 178.279 176.600 -0.703 0.000 1.048 147 K CA 1.481 57.457 56.287 -0.518 0.000 0.927 147 K CB 0.001 32.178 32.500 -0.540 0.000 0.712 147 K HN 0.090 nan 8.250 nan 0.000 0.441 148 I N 1.592 121.707 120.570 -0.757 0.000 2.226 148 I HA -0.251 3.926 4.170 0.011 0.000 0.245 148 I C 2.267 178.208 176.117 -0.293 0.000 1.100 148 I CA 1.276 62.183 61.300 -0.656 0.000 1.374 148 I CB -0.890 36.690 38.000 -0.701 0.000 1.057 148 I HN 0.297 nan 8.210 nan 0.000 0.413 149 L N 0.298 121.384 121.223 -0.229 0.000 2.083 149 L HA -0.232 4.115 4.340 0.011 0.000 0.209 149 L C 2.248 179.106 176.870 -0.021 0.000 1.083 149 L CA 1.327 56.108 54.840 -0.098 0.000 0.752 149 L CB -0.679 41.327 42.059 -0.088 0.000 0.899 149 L HN 0.287 nan 8.230 nan 0.000 0.433 150 N N -0.855 117.814 118.700 -0.051 0.000 2.188 150 N HA -0.216 4.531 4.740 0.011 0.000 0.184 150 N C 1.851 177.518 175.510 0.262 0.000 1.018 150 N CA 1.202 54.303 53.050 0.085 0.000 0.858 150 N CB -0.051 38.453 38.487 0.027 0.000 0.989 150 N HN 0.164 nan 8.380 nan 0.000 0.426 151 Y N 0.749 121.046 120.300 -0.004 0.000 2.128 151 Y HA -0.028 4.528 4.550 0.011 0.000 0.284 151 Y C 2.454 178.282 175.900 -0.121 0.000 1.154 151 Y CA 0.795 58.887 58.100 -0.013 0.000 1.149 151 Y CB -1.275 37.099 38.460 -0.142 0.000 0.976 151 Y HN 0.102 nan 8.280 nan 0.000 0.505 152 A N -0.718 122.142 122.820 0.067 0.000 1.908 152 A HA -0.274 4.052 4.320 0.011 0.000 0.218 152 A C 2.196 179.816 177.584 0.061 0.000 1.181 152 A CA 1.778 53.821 52.037 0.010 0.000 0.627 152 A CB -1.412 17.601 19.000 0.022 0.000 0.818 152 A HN 0.514 nan 8.150 nan 0.000 0.445 153 Y N 0.060 120.361 120.300 0.002 0.000 2.163 153 Y HA -0.182 4.374 4.550 0.011 0.000 0.288 153 Y C 2.405 178.327 175.900 0.037 0.000 1.136 153 Y CA 2.108 60.216 58.100 0.014 0.000 1.147 153 Y CB -0.337 38.135 38.460 0.020 0.000 0.987 153 Y HN 0.265 nan 8.280 nan 0.000 0.509 154 M N -0.503 119.179 119.600 0.135 0.000 2.117 154 M HA -0.237 4.249 4.480 0.011 0.000 0.262 154 M C 2.531 178.848 176.300 0.028 0.000 1.065 154 M CA 1.891 57.242 55.300 0.085 0.000 1.114 154 M CB -0.914 31.843 32.600 0.262 0.000 1.361 154 M HN 0.642 nan 8.290 nan 0.000 0.408 155 C N -1.432 117.870 119.300 0.005 0.000 2.453 155 C HA -0.065 4.402 4.460 0.011 0.000 0.277 155 C C 2.940 177.883 174.990 -0.077 0.000 1.262 155 C CA 0.993 59.982 59.018 -0.049 0.000 1.718 155 C CB -1.154 26.434 27.740 -0.254 0.000 2.031 155 C HN 0.560 nan 8.230 nan 0.000 0.480 156 S N 0.666 116.301 115.700 -0.108 0.000 2.356 156 S HA -0.100 4.377 4.470 0.011 0.000 0.223 156 S C 2.147 176.658 174.600 -0.148 0.000 1.032 156 S CA 1.289 59.422 58.200 -0.112 0.000 1.005 156 S CB -0.380 62.760 63.200 -0.100 0.000 0.867 156 S HN 0.678 nan 8.310 nan 0.000 0.449 157 R N 0.288 120.635 120.500 -0.254 0.000 2.254 157 R HA 0.240 4.587 4.340 0.011 0.000 0.195 157 R C 1.494 177.695 176.300 -0.166 0.000 0.957 157 R CA 0.688 56.625 56.100 -0.272 0.000 1.024 157 R CB -1.195 28.784 30.300 -0.536 0.000 0.952 157 R HN 0.542 nan 8.270 nan 0.000 0.484 158 G N 1.735 110.464 108.800 -0.118 0.000 2.298 158 G HA2 -0.236 3.731 3.960 0.011 0.000 0.287 158 G HA3 -0.236 3.731 3.960 0.011 0.000 0.287 158 G C 0.054 174.923 174.900 -0.051 0.000 1.075 158 G CA 0.523 45.589 45.100 -0.057 0.000 0.960 158 G HN 0.322 nan 8.290 nan 0.000 0.502 159 V N -3.629 116.253 119.914 -0.054 0.000 3.078 159 V HA 0.832 4.959 4.120 0.011 0.000 0.311 159 V C -0.079 176.036 176.094 0.035 0.000 1.138 159 V CA -1.941 60.349 62.300 -0.016 0.000 1.007 159 V CB 2.096 33.905 31.823 -0.023 0.000 1.045 159 V HN 0.170 nan 8.190 nan 0.000 0.432 160 N N 2.218 120.947 118.700 0.048 0.000 2.524 160 N HA 0.568 5.314 4.740 0.011 0.000 0.283 160 N C -0.646 174.936 175.510 0.120 0.000 1.142 160 N CA -0.357 52.736 53.050 0.071 0.000 0.984 160 N CB 1.637 40.141 38.487 0.029 0.000 1.155 160 N HN 0.851 nan 8.380 nan 0.000 0.467 161 R N 1.231 121.824 120.500 0.155 0.000 2.518 161 R HA 0.264 4.611 4.340 0.011 0.000 0.287 161 R C -1.695 174.699 176.300 0.157 0.000 1.135 161 R CA -0.488 55.711 56.100 0.164 0.000 0.967 161 R CB 0.784 31.227 30.300 0.239 0.000 1.212 161 R HN 0.228 nan 8.270 nan 0.000 0.422 162 V N 6.057 126.031 119.914 0.100 0.000 2.555 162 V HA 0.208 4.334 4.120 0.011 0.000 0.286 162 V C 0.862 177.063 176.094 0.178 0.000 1.044 162 V CA -0.325 62.047 62.300 0.119 0.000 1.026 162 V CB 1.081 32.890 31.823 -0.022 0.000 0.981 162 V HN 0.666 nan 8.190 nan 0.000 0.480 163 L N 6.961 128.382 121.223 0.329 0.000 2.472 163 L HA 0.320 4.666 4.340 0.011 0.000 0.260 163 L C -1.942 174.895 176.870 -0.056 0.000 1.209 163 L CA -1.517 53.342 54.840 0.031 0.000 0.817 163 L CB 0.432 42.384 42.059 -0.177 0.000 1.106 163 L HN 0.459 nan 8.230 nan 0.000 0.479 164 P HA 0.067 nan 4.420 nan 0.000 0.271 164 P C 0.127 177.394 177.300 -0.055 0.000 1.218 164 P CA -0.116 62.981 63.100 -0.005 0.000 0.780 164 P CB 0.383 32.105 31.700 0.036 0.000 0.901 165 F N 0.989 120.978 119.950 0.064 0.000 2.269 165 F HA -0.152 4.382 4.527 0.011 0.000 0.301 165 F C 1.812 177.647 175.800 0.059 0.000 1.082 165 F CA 1.582 59.624 58.000 0.069 0.000 1.360 165 F CB -0.579 38.461 39.000 0.066 0.000 1.041 165 F HN 0.319 nan 8.300 nan 0.000 0.512 166 D N -0.022 120.498 120.400 0.201 0.000 2.319 166 D HA 0.001 4.647 4.640 0.011 0.000 0.230 166 D C 0.170 176.523 176.300 0.089 0.000 1.094 166 D CA 0.399 54.480 54.000 0.135 0.000 0.856 166 D CB -0.702 40.163 40.800 0.108 0.000 0.915 166 D HN 0.196 nan 8.370 nan 0.000 0.517 167 I N 1.957 122.565 120.570 0.063 0.000 2.330 167 I HA 0.282 4.459 4.170 0.011 0.000 0.289 167 I C -2.217 173.928 176.117 0.046 0.000 1.001 167 I CA -2.227 59.095 61.300 0.036 0.000 1.193 167 I CB 1.960 39.956 38.000 -0.006 0.000 1.345 167 I HN -0.208 nan 8.210 nan 0.000 0.461 168 P HA 0.252 nan 4.420 nan 0.000 0.279 168 P C -0.276 177.072 177.300 0.080 0.000 1.276 168 P CA -0.495 62.669 63.100 0.107 0.000 0.801 168 P CB 1.610 33.395 31.700 0.142 0.000 1.127 169 I N 1.223 121.856 120.570 0.105 0.000 2.696 169 I HA 0.144 4.321 4.170 0.011 0.000 0.284 169 I C -2.126 174.018 176.117 0.045 0.000 1.129 169 I CA -2.439 58.886 61.300 0.043 0.000 1.410 169 I CB 1.050 39.055 38.000 0.009 0.000 1.399 169 I HN 0.180 nan 8.210 nan 0.000 0.579 170 P HA 0.123 nan 4.420 nan 0.000 0.287 170 P C -1.022 176.262 177.300 -0.026 0.000 1.307 170 P CA -0.130 62.968 63.100 -0.004 0.000 0.777 170 P CB 0.765 32.475 31.700 0.017 0.000 0.883 171 V N 4.579 124.483 119.914 -0.017 0.000 2.320 171 V HA 0.185 4.311 4.120 0.011 0.000 0.265 171 V C 0.491 176.571 176.094 -0.023 0.000 1.048 171 V CA -0.275 62.039 62.300 0.024 0.000 0.865 171 V CB 0.219 32.127 31.823 0.142 0.000 1.043 171 V HN 0.552 nan 8.190 nan 0.000 0.474 172 D N 2.768 123.164 120.400 -0.006 0.000 2.487 172 D HA 0.121 4.768 4.640 0.011 0.000 0.262 172 D C 0.993 177.358 176.300 0.108 0.000 1.130 172 D CA -0.885 53.132 54.000 0.029 0.000 1.038 172 D CB 0.748 41.545 40.800 -0.004 0.000 1.142 172 D HN 0.211 nan 8.370 nan 0.000 0.575 173 Y N -0.009 120.300 120.300 0.015 0.000 2.207 173 Y HA -0.170 4.386 4.550 0.010 0.000 0.287 173 Y C 2.567 178.494 175.900 0.045 0.000 1.156 173 Y CA 2.235 60.355 58.100 0.033 0.000 1.182 173 Y CB -0.035 38.438 38.460 0.021 0.000 0.979 173 Y HN 0.434 nan 8.280 nan 0.000 0.521 174 R N -0.448 120.101 120.500 0.081 0.000 2.080 174 R HA -0.164 4.183 4.340 0.011 0.000 0.236 174 R C 2.053 178.331 176.300 -0.036 0.000 1.137 174 R CA 2.166 58.273 56.100 0.012 0.000 0.943 174 R CB -0.681 29.681 30.300 0.103 0.000 0.846 174 R HN 0.316 nan 8.270 nan 0.000 0.431 175 V N 1.121 121.028 119.914 -0.011 0.000 2.407 175 V HA -0.211 3.916 4.120 0.011 0.000 0.248 175 V C 2.497 178.639 176.094 0.080 0.000 1.055 175 V CA 1.820 64.117 62.300 -0.005 0.000 1.049 175 V CB -0.657 31.146 31.823 -0.034 0.000 0.662 175 V HN 0.579 nan 8.190 nan 0.000 0.455 176 A N -0.067 122.785 122.820 0.052 0.000 1.902 176 A HA -0.230 4.096 4.320 0.011 0.000 0.217 176 A C 2.390 179.988 177.584 0.023 0.000 1.181 176 A CA 1.792 53.872 52.037 0.072 0.000 0.623 176 A CB -0.493 18.530 19.000 0.039 0.000 0.818 176 A HN 0.488 nan 8.150 nan 0.000 0.443 177 R N -0.671 119.730 120.500 -0.164 0.000 2.081 177 R HA -0.068 4.279 4.340 0.011 0.000 0.235 177 R C 2.091 178.487 176.300 0.161 0.000 1.131 177 R CA 1.503 57.533 56.100 -0.115 0.000 0.960 177 R CB -0.572 29.552 30.300 -0.293 0.000 0.856 177 R HN 0.523 nan 8.270 nan 0.000 0.436 178 L N -0.055 121.251 121.223 0.138 0.000 2.083 178 L HA -0.159 4.187 4.340 0.011 0.000 0.209 178 L C 2.360 179.523 176.870 0.489 0.000 1.083 178 L CA 1.332 56.333 54.840 0.268 0.000 0.752 178 L CB -0.597 41.476 42.059 0.023 0.000 0.899 178 L HN 0.228 nan 8.230 nan 0.000 0.433 179 T N -1.474 113.349 114.554 0.448 0.000 2.746 179 T HA -0.251 4.106 4.350 0.011 0.000 0.267 179 T C 1.350 176.198 174.700 0.246 0.000 1.039 179 T CA 1.491 63.856 62.100 0.441 0.000 1.142 179 T CB -0.360 68.767 68.868 0.431 0.000 0.866 179 T HN 0.505 nan 8.240 nan 0.000 0.444 180 W N 0.891 122.219 121.300 0.048 0.000 2.381 180 W HA -0.141 4.523 4.660 0.005 0.000 0.301 180 W C 2.311 178.882 176.519 0.087 0.000 1.205 180 W CA 0.283 57.626 57.345 -0.004 0.000 1.285 180 W CB -0.702 28.740 29.460 -0.029 0.000 1.133 180 W HN 0.164 nan 8.180 nan 0.000 0.521 181 c N 0.580 119.389 118.600 0.349 0.000 2.422 181 c HA -0.060 4.517 4.570 0.011 0.000 0.279 181 c C 2.819 176.991 174.090 0.136 0.000 1.305 181 c CA 1.512 57.973 56.329 0.220 0.000 1.757 181 c CB -1.793 40.927 42.510 0.350 0.000 1.962 181 c HN 0.451 nan 8.230 nan 0.000 0.499 182 A N -0.635 122.247 122.820 0.103 0.000 2.238 182 A HA 0.417 4.744 4.320 0.011 0.000 0.208 182 A C 1.773 179.150 177.584 -0.345 0.000 1.177 182 A CA 1.178 53.139 52.037 -0.127 0.000 0.804 182 A CB -0.703 18.150 19.000 -0.245 0.000 0.823 182 A HN 1.204 nan 8.150 nan 0.000 0.482 183 G N -1.043 107.580 108.800 -0.295 0.000 2.147 183 G HA2 -0.262 3.704 3.960 0.011 0.000 0.244 183 G HA3 -0.262 3.704 3.960 0.011 0.000 0.244 183 G C 0.667 175.230 174.900 -0.561 0.000 1.005 183 G CA 0.538 45.277 45.100 -0.600 0.000 0.713 183 G HN 0.465 nan 8.290 nan 0.000 0.515 184 L N -0.261 120.728 121.223 -0.390 0.000 2.341 184 L HA 0.364 4.711 4.340 0.011 0.000 0.214 184 L C 1.635 178.317 176.870 -0.314 0.000 1.115 184 L CA 0.923 55.544 54.840 -0.366 0.000 0.820 184 L CB -0.127 41.707 42.059 -0.375 0.000 0.944 184 L HN 0.612 nan 8.230 nan 0.000 0.452 185 I N -5.128 115.244 120.570 -0.330 0.000 2.785 185 I HA 0.405 4.581 4.170 0.011 0.000 0.302 185 I C -0.272 175.616 176.117 -0.381 0.000 1.069 185 I CA -0.670 60.333 61.300 -0.496 0.000 1.045 185 I CB 2.107 39.549 38.000 -0.929 0.000 1.236 185 I HN -0.255 nan 8.210 nan 0.000 0.429 186 D N 2.496 122.722 120.400 -0.290 0.000 2.398 186 D HA 0.236 4.882 4.640 0.011 0.000 0.210 186 D C -0.317 176.077 176.300 0.157 0.000 1.094 186 D CA -0.039 53.950 54.000 -0.020 0.000 0.839 186 D CB 0.240 41.077 40.800 0.061 0.000 0.963 186 D HN 0.449 nan 8.370 nan 0.000 0.506 187 F N -1.119 118.962 119.950 0.219 0.000 2.425 187 F HA 0.755 5.286 4.527 0.007 0.000 0.331 187 F C -2.527 173.437 175.800 0.274 0.000 1.085 187 F CA -3.166 54.958 58.000 0.206 0.000 1.028 187 F CB 0.051 39.126 39.000 0.125 0.000 1.177 187 F HN -0.292 nan 8.300 nan 0.000 0.487 188 P HA 0.231 nan 4.420 nan 0.000 0.274 188 P C -2.202 175.090 177.300 -0.014 0.000 1.246 188 P CA -1.309 61.784 63.100 -0.012 0.000 0.795 188 P CB 0.352 32.027 31.700 -0.043 0.000 1.006 189 P HA -0.198 nan 4.420 nan 0.000 0.216 189 P C 1.068 178.424 177.300 0.094 0.000 1.150 189 P CA 1.612 64.638 63.100 -0.123 0.000 0.843 189 P CB -0.041 31.407 31.700 -0.421 0.000 0.787 190 E N -0.355 119.932 120.200 0.145 0.000 2.077 190 E HA -0.207 4.150 4.350 0.011 0.000 0.193 190 E C 2.050 178.753 176.600 0.171 0.000 0.989 190 E CA 1.222 57.740 56.400 0.197 0.000 0.800 190 E CB -0.784 28.993 29.700 0.127 0.000 0.746 190 E HN 0.441 nan 8.360 nan 0.000 0.452 191 E N 0.222 120.529 120.200 0.178 0.000 2.072 191 E HA -0.151 4.206 4.350 0.011 0.000 0.191 191 E C 2.001 178.747 176.600 0.242 0.000 0.985 191 E CA 0.952 57.458 56.400 0.177 0.000 0.801 191 E CB -0.128 29.690 29.700 0.196 0.000 0.750 191 E HN 0.233 nan 8.360 nan 0.000 0.452 192 A N 1.142 124.218 122.820 0.426 0.000 1.908 192 A HA -0.190 4.136 4.320 0.011 0.000 0.218 192 A C 2.151 179.931 177.584 0.327 0.000 1.181 192 A CA 1.426 53.765 52.037 0.504 0.000 0.627 192 A CB -0.696 18.558 19.000 0.423 0.000 0.818 192 A HN 0.406 nan 8.150 nan 0.000 0.445 193 L N -0.255 121.126 121.223 0.263 0.000 2.093 193 L HA -0.113 4.233 4.340 0.011 0.000 0.208 193 L C 2.453 179.478 176.870 0.259 0.000 1.085 193 L CA 1.792 56.782 54.840 0.249 0.000 0.755 193 L CB -0.531 41.671 42.059 0.239 0.000 0.904 193 L HN 0.337 nan 8.230 nan 0.000 0.435 194 R N -0.341 120.278 120.500 0.198 0.000 2.083 194 R HA -0.085 4.262 4.340 0.011 0.000 0.237 194 R C 1.080 177.464 176.300 0.140 0.000 1.137 194 R CA 1.422 57.616 56.100 0.156 0.000 0.951 194 R CB -0.331 30.019 30.300 0.084 0.000 0.851 194 R HN 0.331 nan 8.270 nan 0.000 0.434 195 R N 1.586 122.143 120.500 0.096 0.000 4.394 195 R HA 0.021 4.368 4.340 0.011 0.000 0.257 195 R C 0.697 177.043 176.300 0.077 0.000 1.727 195 R CA -0.182 55.916 56.100 -0.003 0.000 1.497 195 R CB -0.012 30.221 30.300 -0.111 0.000 1.406 195 R HN 0.455 nan 8.270 nan 0.000 0.745 196 Y N -0.993 119.363 120.300 0.093 0.000 2.333 196 Y HA -0.064 4.493 4.550 0.011 0.000 0.290 196 Y C 1.237 177.210 175.900 0.122 0.000 1.144 196 Y CA 0.786 58.959 58.100 0.122 0.000 1.228 196 Y CB -0.150 38.370 38.460 0.100 0.000 0.985 196 Y HN 0.136 nan 8.280 nan 0.000 0.542 197 E N 1.062 121.094 120.200 -0.279 0.000 2.153 197 E HA -0.155 4.202 4.350 0.011 0.000 0.194 197 E C 2.415 179.034 176.600 0.031 0.000 0.988 197 E CA 0.950 57.277 56.400 -0.122 0.000 0.811 197 E CB -0.207 29.347 29.700 -0.244 0.000 0.746 197 E HN 0.661 nan 8.360 nan 0.000 0.466 198 A N 0.869 123.719 122.820 0.050 0.000 1.898 198 A HA -0.131 4.196 4.320 0.011 0.000 0.216 198 A C 2.481 180.182 177.584 0.195 0.000 1.181 198 A CA 1.020 53.129 52.037 0.120 0.000 0.620 198 A CB -0.548 18.537 19.000 0.142 0.000 0.819 198 A HN 0.109 nan 8.150 nan 0.000 0.442 199 V N 0.049 120.121 119.914 0.264 0.000 2.295 199 V HA -0.341 3.785 4.120 0.011 0.000 0.246 199 V C 2.633 178.923 176.094 0.327 0.000 1.049 199 V CA 2.296 64.778 62.300 0.303 0.000 1.024 199 V CB -1.023 31.022 31.823 0.370 0.000 0.648 199 V HN 0.643 nan 8.190 nan 0.000 0.447 200 Q N -0.141 119.842 119.800 0.305 0.000 2.135 200 Q HA -0.289 4.058 4.340 0.011 0.000 0.204 200 Q C 2.374 178.506 176.000 0.219 0.000 0.981 200 Q CA 1.972 57.950 55.803 0.293 0.000 0.856 200 Q CB -0.291 28.594 28.738 0.245 0.000 0.902 200 Q HN 0.612 nan 8.270 nan 0.000 0.425 201 K N 0.956 121.441 120.400 0.141 0.000 2.097 201 K HA -0.163 4.164 4.320 0.011 0.000 0.206 201 K C 1.914 178.539 176.600 0.041 0.000 1.049 201 K CA 1.056 57.393 56.287 0.085 0.000 0.933 201 K CB -0.063 32.469 32.500 0.053 0.000 0.717 201 K HN 0.147 nan 8.250 nan 0.000 0.442 202 I N -0.338 120.222 120.570 -0.018 0.000 2.142 202 I HA -0.274 3.903 4.170 0.011 0.000 0.240 202 I C 1.833 177.806 176.117 -0.241 0.000 1.078 202 I CA 1.552 62.726 61.300 -0.209 0.000 1.343 202 I CB -0.308 37.466 38.000 -0.377 0.000 1.046 202 I HN 0.320 nan 8.210 nan 0.000 0.405 203 W N 0.944 122.294 121.300 0.083 0.000 2.519 203 W HA -0.130 4.537 4.660 0.012 0.000 0.266 203 W C 2.162 178.743 176.519 0.103 0.000 1.253 203 W CA 0.300 57.701 57.345 0.093 0.000 1.274 203 W CB -0.319 29.203 29.460 0.103 0.000 1.114 203 W HN 0.112 nan 8.180 nan 0.000 0.596 204 D N 0.136 120.688 120.400 0.254 0.000 2.117 204 D HA -0.142 4.505 4.640 0.011 0.000 0.198 204 D C 2.248 178.638 176.300 0.149 0.000 0.982 204 D CA 1.731 55.856 54.000 0.208 0.000 0.828 204 D CB -0.712 40.181 40.800 0.156 0.000 0.967 204 D HN 0.113 nan 8.370 nan 0.000 0.464 205 A N 0.624 123.487 122.820 0.072 0.000 1.902 205 A HA -0.136 4.190 4.320 0.011 0.000 0.217 205 A C 2.538 180.147 177.584 0.043 0.000 1.181 205 A CA 1.219 53.270 52.037 0.024 0.000 0.623 205 A CB -0.743 18.235 19.000 -0.037 0.000 0.818 205 A HN 0.142 nan 8.150 nan 0.000 0.443 206 V N -0.072 119.874 119.914 0.053 0.000 2.343 206 V HA -0.263 3.863 4.120 0.011 0.000 0.247 206 V C 3.061 179.276 176.094 0.201 0.000 1.051 206 V CA 1.962 64.328 62.300 0.110 0.000 1.036 206 V CB -1.319 30.612 31.823 0.180 0.000 0.654 206 V HN 0.624 nan 8.190 nan 0.000 0.451 207 A N -0.053 122.932 122.820 0.275 0.000 1.883 207 A HA -0.246 4.081 4.320 0.011 0.000 0.217 207 A C 2.394 180.199 177.584 0.368 0.000 1.186 207 A CA 1.968 54.224 52.037 0.364 0.000 0.624 207 A CB -0.533 18.721 19.000 0.423 0.000 0.822 207 A HN 0.496 nan 8.150 nan 0.000 0.444 208 R N -0.658 119.962 120.500 0.200 0.000 2.081 208 R HA -0.095 4.251 4.340 0.011 0.000 0.235 208 R C 1.799 178.104 176.300 0.008 0.000 1.131 208 R CA 1.371 57.473 56.100 0.003 0.000 0.960 208 R CB -0.206 30.070 30.300 -0.040 0.000 0.856 208 R HN 0.497 nan 8.270 nan 0.000 0.436 209 E N -0.457 119.772 120.200 0.049 0.000 2.299 209 E HA -0.057 4.300 4.350 0.011 0.000 0.193 209 E C 1.740 178.375 176.600 0.060 0.000 0.998 209 E CA 1.353 57.772 56.400 0.030 0.000 0.851 209 E CB 0.260 29.968 29.700 0.014 0.000 0.795 209 E HN 0.452 nan 8.360 nan 0.000 0.492 210 T N -3.614 111.008 114.554 0.113 0.000 3.014 210 T HA 0.284 4.641 4.350 0.011 0.000 0.250 210 T C 1.554 176.348 174.700 0.155 0.000 1.060 210 T CA 0.628 62.802 62.100 0.124 0.000 1.040 210 T CB 0.496 69.452 68.868 0.147 0.000 0.971 210 T HN 0.166 nan 8.240 nan 0.000 0.497 211 G N 1.688 110.623 108.800 0.226 0.000 2.148 211 G HA2 -0.207 3.760 3.960 0.011 0.000 0.254 211 G HA3 -0.207 3.760 3.960 0.011 0.000 0.254 211 G C -0.016 175.105 174.900 0.368 0.000 0.981 211 G CA 0.216 45.516 45.100 0.332 0.000 0.670 211 G HN 0.669 nan 8.290 nan 0.000 0.528 212 I N 1.641 122.390 120.570 0.298 0.000 2.359 212 I HA 0.295 4.472 4.170 0.011 0.000 0.284 212 I C -2.116 174.052 176.117 0.085 0.000 1.018 212 I CA -2.456 58.933 61.300 0.148 0.000 1.173 212 I CB 1.806 39.894 38.000 0.147 0.000 1.326 212 I HN -0.166 nan 8.210 nan 0.000 0.462 213 P HA 0.067 nan 4.420 nan 0.000 0.269 213 P C -2.001 175.272 177.300 -0.046 0.000 1.217 213 P CA -0.912 61.946 63.100 -0.403 0.000 0.783 213 P CB 0.109 31.444 31.700 -0.608 0.000 0.898 214 P HA -0.132 nan 4.420 nan 0.000 0.216 214 P C 1.298 178.572 177.300 -0.043 0.000 1.153 214 P CA 1.513 64.644 63.100 0.050 0.000 0.858 214 P CB -0.213 31.544 31.700 0.096 0.000 0.789 215 L N -2.091 119.045 121.223 -0.145 0.000 2.376 215 L HA -0.125 4.222 4.340 0.011 0.000 0.219 215 L C 2.387 179.079 176.870 -0.297 0.000 1.133 215 L CA 0.944 55.643 54.840 -0.236 0.000 0.816 215 L CB -0.723 41.145 42.059 -0.319 0.000 0.933 215 L HN 0.185 nan 8.230 nan 0.000 0.449 216 H N -0.633 118.413 119.070 -0.042 0.000 2.465 216 H HA 0.043 4.606 4.556 0.011 0.000 0.289 216 H C 2.345 177.680 175.328 0.011 0.000 1.022 216 H CA 0.747 56.794 56.048 -0.003 0.000 1.340 216 H CB 0.147 29.898 29.762 -0.018 0.000 1.437 216 H HN 0.288 nan 8.280 nan 0.000 0.539 217 L N 0.714 121.994 121.223 0.096 0.000 2.127 217 L HA -0.211 4.135 4.340 0.011 0.000 0.211 217 L C 2.281 179.108 176.870 -0.072 0.000 1.089 217 L CA 1.551 56.408 54.840 0.028 0.000 0.757 217 L CB -0.365 41.713 42.059 0.031 0.000 0.899 217 L HN 0.205 nan 8.230 nan 0.000 0.434 218 D N -0.530 119.824 120.400 -0.077 0.000 2.158 218 D HA -0.197 4.450 4.640 0.011 0.000 0.197 218 D C 1.947 178.275 176.300 0.047 0.000 0.995 218 D CA 1.778 55.731 54.000 -0.078 0.000 0.846 218 D CB 0.176 40.939 40.800 -0.062 0.000 0.941 218 D HN 0.178 nan 8.370 nan 0.000 0.456 219 T N 0.065 114.698 114.554 0.132 0.000 2.708 219 T HA -0.121 4.235 4.350 0.011 0.000 0.266 219 T C 2.023 176.881 174.700 0.263 0.000 1.037 219 T CA 1.064 63.354 62.100 0.318 0.000 1.146 219 T CB -0.318 68.742 68.868 0.320 0.000 0.865 219 T HN 0.186 nan 8.240 nan 0.000 0.435 220 L N 0.107 121.391 121.223 0.102 0.000 2.046 220 L HA -0.064 4.283 4.340 0.011 0.000 0.208 220 L C 2.391 179.197 176.870 -0.107 0.000 1.077 220 L CA 0.834 55.678 54.840 0.005 0.000 0.747 220 L CB -0.633 41.450 42.059 0.041 0.000 0.896 220 L HN 0.205 nan 8.230 nan 0.000 0.432 221 L N -0.996 120.134 121.223 -0.155 0.000 2.141 221 L HA -0.194 4.152 4.340 0.011 0.000 0.209 221 L C 2.282 179.052 176.870 -0.167 0.000 1.094 221 L CA 1.628 56.287 54.840 -0.301 0.000 0.763 221 L CB -0.792 41.038 42.059 -0.382 0.000 0.908 221 L HN 0.433 nan 8.230 nan 0.000 0.437 222 W N 0.293 121.503 121.300 -0.149 0.000 2.354 222 W HA -0.204 4.463 4.660 0.011 0.000 0.315 222 W C 2.029 178.508 176.519 -0.068 0.000 1.206 222 W CA 1.478 58.771 57.345 -0.087 0.000 1.290 222 W CB -0.676 28.758 29.460 -0.042 0.000 1.152 222 W HN 0.050 nan 8.180 nan 0.000 0.489 223 L N 1.028 121.773 121.223 -0.796 0.000 2.046 223 L HA -0.145 4.202 4.340 0.011 0.000 0.208 223 L C 2.852 179.435 176.870 -0.478 0.000 1.077 223 L CA 1.658 55.928 54.840 -0.949 0.000 0.747 223 L CB -1.380 40.222 42.059 -0.761 0.000 0.896 223 L HN 0.175 nan 8.230 nan 0.000 0.432 224 A N 0.150 122.755 122.820 -0.358 0.000 1.902 224 A HA -0.113 4.214 4.320 0.011 0.000 0.217 224 A C 2.399 179.823 177.584 -0.266 0.000 1.181 224 A CA 1.657 53.517 52.037 -0.296 0.000 0.623 224 A CB -1.245 17.474 19.000 -0.470 0.000 0.818 224 A HN 0.441 nan 8.150 nan 0.000 0.443 225 G N -0.585 108.059 108.800 -0.260 0.000 2.422 225 G HA2 -0.211 3.756 3.960 0.011 0.000 0.218 225 G HA3 -0.211 3.756 3.960 0.011 0.000 0.218 225 G C 1.660 176.614 174.900 0.090 0.000 1.146 225 G CA 0.754 45.801 45.100 -0.089 0.000 0.769 225 G HN 0.374 nan 8.290 nan 0.000 0.547 226 R N 0.924 121.443 120.500 0.032 0.000 2.091 226 R HA 0.016 4.363 4.340 0.011 0.000 0.238 226 R C 2.891 179.238 176.300 0.078 0.000 1.136 226 R CA 1.375 57.543 56.100 0.113 0.000 0.959 226 R CB -1.259 28.999 30.300 -0.070 0.000 0.856 226 R HN 0.361 nan 8.270 nan 0.000 0.437 227 A N 0.280 123.075 122.820 -0.042 0.000 1.855 227 A HA -0.072 4.255 4.320 0.011 0.000 0.215 227 A C 2.486 180.065 177.584 -0.008 0.000 1.191 227 A CA 1.570 53.583 52.037 -0.040 0.000 0.613 227 A CB -0.505 18.442 19.000 -0.090 0.000 0.829 227 A HN 0.103 nan 8.150 nan 0.000 0.442 228 V N -0.197 119.707 119.914 -0.017 0.000 2.379 228 V HA -0.114 4.012 4.120 0.011 0.000 0.243 228 V C 2.486 178.551 176.094 -0.049 0.000 1.035 228 V CA 1.626 63.924 62.300 -0.003 0.000 1.035 228 V CB -0.616 31.230 31.823 0.039 0.000 0.673 228 V HN 0.509 nan 8.190 nan 0.000 0.457 229 L N -1.682 119.463 121.223 -0.130 0.000 2.162 229 L HA -0.026 4.321 4.340 0.011 0.000 0.205 229 L C 2.124 178.732 176.870 -0.436 0.000 1.086 229 L CA 1.501 56.124 54.840 -0.361 0.000 0.778 229 L CB -0.288 41.386 42.059 -0.641 0.000 0.928 229 L HN 0.343 nan 8.230 nan 0.000 0.446 230 Y N -0.797 119.513 120.300 0.015 0.000 2.445 230 Y HA 0.342 4.899 4.550 0.012 0.000 0.247 230 Y C 1.674 177.585 175.900 0.018 0.000 1.129 230 Y CA 0.194 58.308 58.100 0.024 0.000 1.251 230 Y CB 0.432 38.911 38.460 0.031 0.000 1.176 230 Y HN 0.171 nan 8.280 nan 0.000 0.522 231 G N 1.277 110.141 108.800 0.107 0.000 2.160 231 G HA2 -0.337 3.629 3.960 0.011 0.000 0.251 231 G HA3 -0.337 3.629 3.960 0.011 0.000 0.251 231 G C 0.004 174.944 174.900 0.066 0.000 1.008 231 G CA 0.334 45.474 45.100 0.067 0.000 0.724 231 G HN 0.437 nan 8.290 nan 0.000 0.514 232 E N 0.327 120.572 120.200 0.074 0.000 2.070 232 E HA 0.350 4.707 4.350 0.011 0.000 0.261 232 E C -0.318 176.276 176.600 -0.010 0.000 0.926 232 E CA -0.840 55.588 56.400 0.047 0.000 0.760 232 E CB 0.149 29.888 29.700 0.065 0.000 1.133 232 E HN 0.155 nan 8.360 nan 0.000 0.420 233 N N 5.024 123.707 118.700 -0.029 0.000 2.437 233 N HA 0.121 4.868 4.740 0.011 0.000 0.243 233 N C 0.301 175.771 175.510 -0.067 0.000 1.041 233 N CA -0.134 52.845 53.050 -0.119 0.000 0.940 233 N CB 0.786 39.155 38.487 -0.196 0.000 1.133 233 N HN 0.627 nan 8.380 nan 0.000 0.506 234 L N 2.362 123.530 121.223 -0.093 0.000 2.558 234 L HA 0.122 4.469 4.340 0.011 0.000 0.225 234 L C 0.289 177.207 176.870 0.081 0.000 1.128 234 L CA -0.008 54.830 54.840 -0.004 0.000 0.868 234 L CB -0.395 41.619 42.059 -0.075 0.000 1.006 234 L HN 0.666 nan 8.230 nan 0.000 0.454 235 H N -1.345 117.688 119.070 -0.061 0.000 2.862 235 H HA -0.165 4.398 4.556 0.012 0.000 0.290 235 H C 1.489 176.783 175.328 -0.057 0.000 1.211 235 H CA 0.389 56.409 56.048 -0.046 0.000 1.140 235 H CB -1.480 28.268 29.762 -0.023 0.000 1.341 235 H HN 0.522 nan 8.280 nan 0.000 0.392 236 G N 0.283 109.051 108.800 -0.053 0.000 2.453 236 G HA2 0.215 4.182 3.960 0.011 0.000 0.215 236 G HA3 0.215 4.182 3.960 0.011 0.000 0.215 236 G C 0.887 175.747 174.900 -0.068 0.000 1.147 236 G CA 0.845 45.900 45.100 -0.075 0.000 0.802 236 G HN 0.324 nan 8.290 nan 0.000 0.535 237 V N -1.734 118.122 119.914 -0.096 0.000 2.715 237 V HA 0.723 4.850 4.120 0.011 0.000 0.310 237 V C -2.485 173.587 176.094 -0.037 0.000 1.054 237 V CA -2.698 59.571 62.300 -0.051 0.000 0.928 237 V CB 2.134 33.928 31.823 -0.049 0.000 1.007 237 V HN 0.011 nan 8.190 nan 0.000 0.437 238 P HA 0.300 nan 4.420 nan 0.000 0.277 238 P C 0.515 177.817 177.300 0.003 0.000 1.271 238 P CA -0.624 62.482 63.100 0.011 0.000 0.795 238 P CB 1.009 32.726 31.700 0.027 0.000 1.101 239 K N 0.891 121.295 120.400 0.007 0.000 2.103 239 K HA -0.192 4.135 4.320 0.011 0.000 0.207 239 K C 1.471 178.084 176.600 0.021 0.000 1.048 239 K CA 1.636 57.926 56.287 0.005 0.000 0.930 239 K CB -0.494 32.014 32.500 0.014 0.000 0.716 239 K HN 0.433 nan 8.250 nan 0.000 0.444 240 E N 1.835 122.050 120.200 0.025 0.000 2.204 240 E HA -0.111 4.246 4.350 0.011 0.000 0.194 240 E C 2.040 178.661 176.600 0.035 0.000 0.989 240 E CA 1.073 57.487 56.400 0.024 0.000 0.824 240 E CB -0.433 29.278 29.700 0.018 0.000 0.756 240 E HN 0.261 nan 8.360 nan 0.000 0.477 241 V N 1.794 121.742 119.914 0.057 0.000 2.323 241 V HA -0.192 3.935 4.120 0.011 0.000 0.244 241 V C 2.623 178.835 176.094 0.195 0.000 1.041 241 V CA 1.387 63.754 62.300 0.111 0.000 1.025 241 V CB -0.454 31.441 31.823 0.119 0.000 0.656 241 V HN 0.161 nan 8.190 nan 0.000 0.451 242 I N 0.845 121.498 120.570 0.139 0.000 2.151 242 I HA -0.306 3.871 4.170 0.011 0.000 0.243 242 I C 2.645 178.868 176.117 0.176 0.000 1.080 242 I CA 1.751 63.148 61.300 0.162 0.000 1.339 242 I CB -0.592 37.435 38.000 0.045 0.000 1.039 242 I HN 0.301 nan 8.210 nan 0.000 0.409 243 A N 0.680 123.554 122.820 0.090 0.000 2.019 243 A HA -0.148 4.179 4.320 0.011 0.000 0.219 243 A C 2.285 179.888 177.584 0.031 0.000 1.164 243 A CA 1.226 53.300 52.037 0.061 0.000 0.644 243 A CB -0.807 18.214 19.000 0.035 0.000 0.805 243 A HN 0.419 nan 8.150 nan 0.000 0.449 244 L N -2.088 119.104 121.223 -0.051 0.000 2.081 244 L HA -0.194 4.152 4.340 0.011 0.000 0.212 244 L C 1.606 178.266 176.870 -0.350 0.000 1.080 244 L CA 1.238 55.908 54.840 -0.283 0.000 0.754 244 L CB -0.484 41.231 42.059 -0.572 0.000 0.893 244 L HN 0.437 nan 8.230 nan 0.000 0.433 245 F N -0.815 119.182 119.950 0.078 0.000 2.692 245 F HA 0.084 4.618 4.527 0.011 0.000 0.303 245 F C 1.551 177.405 175.800 0.089 0.000 1.114 245 F CA 0.119 58.173 58.000 0.090 0.000 1.361 245 F CB -0.100 38.946 39.000 0.077 0.000 1.063 245 F HN 0.077 nan 8.300 nan 0.000 0.550 246 Q N -1.654 118.252 119.800 0.176 0.000 2.157 246 Q HA -0.006 4.340 4.340 0.011 0.000 0.229 246 Q C 1.139 177.202 176.000 0.105 0.000 0.827 246 Q CA -0.291 55.588 55.803 0.125 0.000 1.055 246 Q CB 0.021 28.812 28.738 0.088 0.000 1.157 246 Q HN 0.557 nan 8.270 nan 0.000 0.482 247 W N 1.986 123.233 121.300 -0.087 0.000 2.381 247 W HA -0.045 4.621 4.660 0.009 0.000 0.301 247 W C 0.407 176.833 176.519 -0.155 0.000 1.205 247 W CA 0.996 58.262 57.345 -0.132 0.000 1.285 247 W CB 0.462 29.815 29.460 -0.179 0.000 1.133 247 W HN -0.100 nan 8.180 nan 0.000 0.521 248 R N 0.347 120.785 120.500 -0.103 0.000 2.441 248 R HA 0.321 4.668 4.340 0.011 0.000 0.284 248 R C 0.475 176.676 176.300 -0.165 0.000 1.070 248 R CA 0.045 55.950 56.100 -0.324 0.000 1.047 248 R CB 0.356 30.339 30.300 -0.528 0.000 1.016 248 R HN 0.030 nan 8.270 nan 0.000 0.477 249 G N 0.011 108.705 108.800 -0.177 0.000 2.305 249 G HA2 0.291 4.258 3.960 0.011 0.000 0.243 249 G HA3 0.291 4.258 3.960 0.011 0.000 0.243 249 G C 0.941 175.865 174.900 0.039 0.000 1.288 249 G CA 0.492 45.549 45.100 -0.071 0.000 0.901 249 G HN 0.776 nan 8.290 nan 0.000 0.516 250 G N 0.474 109.300 108.800 0.044 0.000 2.213 250 G HA2 -0.300 3.667 3.960 0.011 0.000 0.236 250 G HA3 -0.300 3.667 3.960 0.011 0.000 0.236 250 G C 0.716 175.675 174.900 0.097 0.000 0.991 250 G CA 0.334 45.481 45.100 0.080 0.000 0.629 250 G HN 1.134 nan 8.290 nan 0.000 0.517 251 c N 3.536 122.203 118.600 0.112 0.000 2.518 251 c HA 0.712 5.289 4.570 0.011 0.000 0.456 251 c C 0.675 174.807 174.090 0.069 0.000 1.016 251 c CA -0.518 55.882 56.329 0.118 0.000 1.210 251 c CB -1.635 40.973 42.510 0.164 0.000 1.542 251 c HN 0.380 nan 8.230 nan 0.000 0.545 252 R N 1.965 122.489 120.500 0.040 0.000 2.643 252 R HA 0.467 4.814 4.340 0.011 0.000 0.269 252 R C -3.073 173.229 176.300 0.003 0.000 1.037 252 R CA -1.600 54.514 56.100 0.023 0.000 0.894 252 R CB 0.888 31.199 30.300 0.019 0.000 1.238 252 R HN 0.119 nan 8.270 nan 0.000 0.459 253 P HA 0.244 nan 4.420 nan 0.000 0.272 253 P C -1.987 175.316 177.300 0.005 0.000 1.230 253 P CA -0.871 62.226 63.100 -0.005 0.000 0.788 253 P CB -0.322 31.385 31.700 0.012 0.000 0.949 254 P HA 0.000 nan 4.420 nan 0.000 0.216 254 P CA 0.000 63.111 63.100 0.018 0.000 0.800 254 P CB 0.000 31.713 31.700 0.022 0.000 0.726