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 1uls_1_F DATA FIRST_RESID 2 DATA SEQUENCE RLKDKAVLIT GAAHGIGRAT LELFAKEGAR LVACDIEEGP LREAAEAVGA DATA SEQUENCE HPVVXDVADP ASVERGFAEA LAHLGRLDGV VHYAGITRDN FHWKXPLEDW DATA SEQUENCE ELVLRVNLTG SFLVAKAASE AXREKNPGSI VLTASRVYLG NLGQANYAAS DATA SEQUENCE XAGVVGLTRT LALELGRWGI RVNTLAPGFI ETRXTAKVPE KVREKAIAAT DATA SEQUENCE PLGRAGKPLE VAYAALFLLS DESSFITGQV LFVDGGRTIG A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.254 176.300 -0.076 0.000 0.893 2 R CA 0.000 56.082 56.100 -0.029 0.000 0.921 2 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 3 L N 1.421 122.586 121.223 -0.096 0.000 3.288 3 L HA 0.338 4.678 4.340 0.000 0.000 0.293 3 L C -0.106 176.723 176.870 -0.068 0.000 1.294 3 L CA -0.314 54.451 54.840 -0.124 0.000 1.006 3 L CB 0.893 42.809 42.059 -0.238 0.000 1.407 3 L HN -0.057 nan 8.230 nan 0.000 0.592 4 K N 1.717 122.092 120.400 -0.042 0.000 2.437 4 K HA -0.106 4.214 4.320 0.000 0.000 0.277 4 K C 0.232 176.819 176.600 -0.022 0.000 1.073 4 K CA 0.652 56.925 56.287 -0.023 0.000 1.105 4 K CB 0.177 32.668 32.500 -0.015 0.000 0.881 4 K HN 0.216 nan 8.250 nan 0.000 0.475 5 D N 1.801 122.192 120.400 -0.015 0.000 3.059 5 D HA -0.184 4.456 4.640 0.000 0.000 0.213 5 D C -0.643 175.647 176.300 -0.016 0.000 1.144 5 D CA 1.144 55.136 54.000 -0.013 0.000 0.975 5 D CB -0.190 40.602 40.800 -0.015 0.000 1.125 5 D HN 0.567 nan 8.370 nan 0.000 0.412 6 K N 0.530 120.916 120.400 -0.023 0.000 2.368 6 K HA 0.444 4.764 4.320 0.000 0.000 0.282 6 K C 0.310 176.907 176.600 -0.005 0.000 1.035 6 K CA 0.041 56.313 56.287 -0.025 0.000 0.973 6 K CB 1.139 33.607 32.500 -0.054 0.000 0.957 6 K HN 0.136 nan 8.250 nan 0.000 0.474 7 A N 3.392 126.212 122.820 0.001 0.000 2.269 7 A HA 0.443 4.763 4.320 0.000 0.000 0.302 7 A C -0.350 177.249 177.584 0.026 0.000 1.266 7 A CA -0.606 51.440 52.037 0.015 0.000 0.894 7 A CB 0.378 19.381 19.000 0.005 0.000 1.147 7 A HN 0.379 nan 8.150 nan 0.000 0.537 8 V N 3.685 123.629 119.914 0.050 0.000 2.735 8 V HA 0.508 4.628 4.120 0.000 0.000 0.310 8 V C -0.340 175.776 176.094 0.038 0.000 1.061 8 V CA -0.583 61.761 62.300 0.075 0.000 0.913 8 V CB 1.815 33.750 31.823 0.187 0.000 1.005 8 V HN 0.862 nan 8.190 nan 0.000 0.428 9 L N 5.290 126.506 121.223 -0.011 0.000 2.322 9 L HA 0.720 5.060 4.340 0.000 0.000 0.281 9 L C -1.232 175.595 176.870 -0.070 0.000 1.014 9 L CA -0.394 54.388 54.840 -0.096 0.000 0.815 9 L CB 1.385 43.287 42.059 -0.261 0.000 1.247 9 L HN 0.599 nan 8.230 nan 0.000 0.421 10 I N 3.782 124.299 120.570 -0.089 0.000 2.466 10 I HA 0.336 4.507 4.170 0.000 0.000 0.289 10 I C 0.094 176.170 176.117 -0.068 0.000 1.026 10 I CA -0.528 60.710 61.300 -0.103 0.000 1.078 10 I CB 2.331 40.243 38.000 -0.148 0.000 1.249 10 I HN 0.605 nan 8.210 nan 0.000 0.429 11 T N 0.979 115.518 114.554 -0.024 0.000 2.918 11 T HA 0.527 4.877 4.350 0.000 0.000 0.283 11 T C 1.022 175.736 174.700 0.023 0.000 1.001 11 T CA 0.082 62.202 62.100 0.033 0.000 1.041 11 T CB 1.618 70.611 68.868 0.209 0.000 1.028 11 T HN 1.065 nan 8.240 nan 0.000 0.511 12 G N 0.445 109.219 108.800 -0.043 0.000 2.283 12 G HA2 -0.128 3.833 3.960 0.000 0.000 0.280 12 G HA3 -0.128 3.833 3.960 0.000 0.000 0.280 12 G C 0.901 175.663 174.900 -0.230 0.000 1.029 12 G CA 0.176 45.180 45.100 -0.160 0.000 0.840 12 G HN 1.541 nan 8.290 nan 0.000 0.505 13 A N -0.940 121.777 122.820 -0.173 0.000 2.209 13 A HA 0.531 4.851 4.320 0.000 0.000 0.212 13 A C 2.517 179.980 177.584 -0.202 0.000 1.158 13 A CA 1.734 53.679 52.037 -0.154 0.000 0.742 13 A CB -0.260 18.671 19.000 -0.114 0.000 0.790 13 A HN 1.712 nan 8.150 nan 0.000 0.472 14 A N -0.536 122.088 122.820 -0.327 0.000 1.975 14 A HA 0.191 4.511 4.320 0.000 0.000 0.215 14 A C 1.078 178.600 177.584 -0.103 0.000 1.170 14 A CA 0.398 52.304 52.037 -0.218 0.000 0.656 14 A CB -0.285 18.616 19.000 -0.166 0.000 0.821 14 A HN 0.635 nan 8.150 nan 0.000 0.449 15 H N -2.279 116.749 119.070 -0.071 0.000 2.615 15 H HA 0.512 5.068 4.556 0.000 0.000 0.346 15 H C 1.619 176.872 175.328 -0.125 0.000 1.200 15 H CA -0.736 55.259 56.048 -0.087 0.000 1.264 15 H CB -0.366 29.347 29.762 -0.081 0.000 1.699 15 H HN 0.201 nan 8.280 nan 0.000 0.567 16 G N 0.660 109.470 108.800 0.016 0.000 3.809 16 G HA2 -0.393 3.568 3.960 0.000 0.000 0.276 16 G HA3 -0.393 3.568 3.960 0.000 0.000 0.276 16 G C 1.506 176.302 174.900 -0.173 0.000 0.867 16 G CA 1.977 47.027 45.100 -0.084 0.000 0.724 16 G HN 0.689 nan 8.290 nan 0.000 1.380 17 I N 1.372 121.781 120.570 -0.269 0.000 2.194 17 I HA -0.189 3.981 4.170 0.000 0.000 0.246 17 I C 3.116 178.908 176.117 -0.543 0.000 1.093 17 I CA 1.627 62.662 61.300 -0.442 0.000 1.355 17 I CB -0.807 36.803 38.000 -0.650 0.000 1.046 17 I HN 0.468 nan 8.210 nan 0.000 0.413 18 G N 0.572 109.061 108.800 -0.517 0.000 2.418 18 G HA2 -0.306 3.655 3.960 0.000 0.000 0.217 18 G HA3 -0.306 3.655 3.960 0.000 0.000 0.217 18 G C 1.726 176.531 174.900 -0.159 0.000 1.158 18 G CA 0.885 45.849 45.100 -0.227 0.000 0.771 18 G HN 0.218 nan 8.290 nan 0.000 0.545 19 R N 1.120 121.521 120.500 -0.164 0.000 2.096 19 R HA 0.136 4.477 4.340 0.000 0.000 0.235 19 R C 2.668 178.894 176.300 -0.124 0.000 1.127 19 R CA 1.783 57.809 56.100 -0.124 0.000 0.968 19 R CB -0.785 29.461 30.300 -0.091 0.000 0.861 19 R HN 0.234 nan 8.270 nan 0.000 0.440 20 A N -1.036 121.698 122.820 -0.142 0.000 1.968 20 A HA -0.061 4.259 4.320 0.000 0.000 0.217 20 A C 2.079 179.570 177.584 -0.155 0.000 1.169 20 A CA 1.775 53.734 52.037 -0.129 0.000 0.638 20 A CB -0.709 18.216 19.000 -0.126 0.000 0.812 20 A HN 0.449 nan 8.150 nan 0.000 0.446 21 T N 0.093 114.524 114.554 -0.204 0.000 2.857 21 T HA -0.006 4.344 4.350 0.000 0.000 0.266 21 T C 1.806 176.236 174.700 -0.451 0.000 1.048 21 T CA 0.985 62.878 62.100 -0.344 0.000 1.139 21 T CB -0.257 68.428 68.868 -0.305 0.000 0.874 21 T HN 0.340 nan 8.240 nan 0.000 0.455 22 L N 0.722 121.781 121.223 -0.274 0.000 2.046 22 L HA -0.133 4.207 4.340 0.000 0.000 0.208 22 L C 2.629 179.463 176.870 -0.060 0.000 1.077 22 L CA 1.689 56.427 54.840 -0.170 0.000 0.747 22 L CB -0.307 41.682 42.059 -0.116 0.000 0.896 22 L HN 0.366 nan 8.230 nan 0.000 0.432 23 E N -0.320 119.843 120.200 -0.061 0.000 2.047 23 E HA -0.261 4.089 4.350 0.000 0.000 0.191 23 E C 2.237 178.847 176.600 0.016 0.000 0.987 23 E CA 0.994 57.381 56.400 -0.021 0.000 0.799 23 E CB -0.077 29.601 29.700 -0.037 0.000 0.752 23 E HN 0.422 nan 8.360 nan 0.000 0.449 24 L N 0.216 121.443 121.223 0.008 0.000 2.017 24 L HA -0.180 4.160 4.340 0.000 0.000 0.208 24 L C 2.184 179.187 176.870 0.221 0.000 1.073 24 L CA 1.280 56.149 54.840 0.048 0.000 0.745 24 L CB -0.175 41.859 42.059 -0.041 0.000 0.894 24 L HN 0.139 nan 8.230 nan 0.000 0.432 25 F N 0.304 120.223 119.950 -0.052 0.000 2.134 25 F HA -0.179 4.348 4.527 0.000 0.000 0.299 25 F C 2.693 178.485 175.800 -0.014 0.000 1.097 25 F CA 0.899 58.885 58.000 -0.024 0.000 1.264 25 F CB -1.384 37.607 39.000 -0.015 0.000 1.001 25 F HN 0.128 nan 8.300 nan 0.000 0.479 26 A N 0.173 123.105 122.820 0.186 0.000 1.877 26 A HA -0.225 4.095 4.320 0.000 0.000 0.216 26 A C 2.284 179.908 177.584 0.067 0.000 1.186 26 A CA 1.777 53.873 52.037 0.098 0.000 0.620 26 A CB -0.685 18.353 19.000 0.063 0.000 0.822 26 A HN 0.348 nan 8.150 nan 0.000 0.443 27 K N -0.355 120.082 120.400 0.062 0.000 2.147 27 K HA -0.108 4.213 4.320 0.000 0.000 0.205 27 K C 1.174 177.797 176.600 0.039 0.000 1.049 27 K CA 1.175 57.489 56.287 0.045 0.000 0.936 27 K CB -0.073 32.452 32.500 0.043 0.000 0.722 27 K HN 0.340 nan 8.250 nan 0.000 0.446 28 E N -0.116 120.106 120.200 0.037 0.000 2.494 28 E HA 0.004 4.354 4.350 0.000 0.000 0.193 28 E C 0.770 177.364 176.600 -0.009 0.000 1.074 28 E CA 0.371 56.773 56.400 0.003 0.000 0.867 28 E CB 0.312 29.984 29.700 -0.047 0.000 0.924 28 E HN 0.493 nan 8.360 nan 0.000 0.502 29 G N 1.002 109.809 108.800 0.012 0.000 2.160 29 G HA2 -0.267 3.693 3.960 0.000 0.000 0.244 29 G HA3 -0.267 3.693 3.960 0.000 0.000 0.244 29 G C 0.371 175.275 174.900 0.007 0.000 1.022 29 G CA 0.266 45.372 45.100 0.010 0.000 0.741 29 G HN 0.487 nan 8.290 nan 0.000 0.508 30 A N -0.289 122.543 122.820 0.021 0.000 2.293 30 A HA 0.821 5.142 4.320 0.000 0.000 0.302 30 A C 0.678 178.294 177.584 0.055 0.000 1.119 30 A CA -0.493 51.560 52.037 0.028 0.000 0.823 30 A CB 0.573 19.599 19.000 0.043 0.000 1.097 30 A HN 0.463 nan 8.150 nan 0.000 0.491 31 R N 1.245 121.774 120.500 0.049 0.000 2.205 31 R HA 0.424 4.765 4.340 0.000 0.000 0.342 31 R C -1.119 175.233 176.300 0.086 0.000 1.058 31 R CA 0.014 56.154 56.100 0.067 0.000 0.904 31 R CB 0.327 30.654 30.300 0.044 0.000 1.089 31 R HN 0.606 nan 8.270 nan 0.000 0.471 32 L N 2.531 123.811 121.223 0.094 0.000 2.344 32 L HA 0.568 4.909 4.340 0.000 0.000 0.272 32 L C -0.307 176.584 176.870 0.035 0.000 1.035 32 L CA -1.128 53.755 54.840 0.071 0.000 0.807 32 L CB 1.882 43.981 42.059 0.068 0.000 1.237 32 L HN 0.216 nan 8.230 nan 0.000 0.442 33 V N 1.801 121.708 119.914 -0.011 0.000 2.409 33 V HA 0.581 4.701 4.120 0.000 0.000 0.290 33 V C -0.076 175.970 176.094 -0.080 0.000 1.017 33 V CA -0.534 61.731 62.300 -0.057 0.000 0.841 33 V CB 1.594 33.360 31.823 -0.094 0.000 1.003 33 V HN 0.833 nan 8.190 nan 0.000 0.426 34 A N 4.497 127.265 122.820 -0.086 0.000 2.274 34 A HA 0.699 5.019 4.320 0.000 0.000 0.309 34 A C -0.298 177.222 177.584 -0.107 0.000 1.226 34 A CA -0.253 51.727 52.037 -0.096 0.000 0.853 34 A CB 0.561 19.506 19.000 -0.093 0.000 1.146 34 A HN 0.824 nan 8.150 nan 0.000 0.518 35 C N 1.972 121.212 119.300 -0.100 0.000 2.507 35 C HA 0.906 5.366 4.460 0.000 0.000 0.319 35 C C -0.258 174.684 174.990 -0.079 0.000 1.208 35 C CA -0.374 58.592 59.018 -0.086 0.000 1.619 35 C CB 1.310 29.003 27.740 -0.077 0.000 2.230 35 C HN 0.996 nan 8.230 nan 0.000 0.492 36 D N -0.060 120.299 120.400 -0.068 0.000 2.710 36 D HA 0.211 4.851 4.640 0.000 0.000 0.276 36 D C 0.128 176.415 176.300 -0.022 0.000 1.267 36 D CA -0.567 53.391 54.000 -0.071 0.000 0.772 36 D CB 1.261 41.969 40.800 -0.154 0.000 1.299 36 D HN 0.303 nan 8.370 nan 0.000 0.421 37 I N 1.079 121.658 120.570 0.015 0.000 2.353 37 I HA 0.007 4.177 4.170 0.000 0.000 0.248 37 I C 0.436 176.570 176.117 0.028 0.000 1.119 37 I CA 1.376 62.696 61.300 0.034 0.000 1.417 37 I CB 0.121 38.157 38.000 0.061 0.000 1.078 37 I HN 0.254 nan 8.210 nan 0.000 0.421 38 E N 0.498 120.722 120.200 0.041 0.000 2.134 38 E HA 0.055 4.406 4.350 0.000 0.000 0.278 38 E C 0.698 177.301 176.600 0.004 0.000 0.959 38 E CA -0.078 56.339 56.400 0.027 0.000 0.783 38 E CB 1.219 30.947 29.700 0.047 0.000 1.095 38 E HN 0.221 nan 8.360 nan 0.000 0.399 39 E N 3.206 123.400 120.200 -0.010 0.000 2.077 39 E HA -0.177 4.173 4.350 0.000 0.000 0.193 39 E C 1.762 178.346 176.600 -0.027 0.000 0.989 39 E CA 1.472 57.856 56.400 -0.027 0.000 0.800 39 E CB -0.035 29.648 29.700 -0.030 0.000 0.746 39 E HN 0.761 nan 8.360 nan 0.000 0.452 40 G N 1.680 110.471 108.800 -0.016 0.000 2.628 40 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 40 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 40 G C -0.527 174.364 174.900 -0.015 0.000 1.240 40 G CA 1.329 46.420 45.100 -0.016 0.000 0.792 40 G HN 0.416 nan 8.290 nan 0.000 0.593 41 P HA -0.021 nan 4.420 nan 0.000 0.222 41 P C 2.067 179.358 177.300 -0.014 0.000 1.147 41 P CA 0.570 63.672 63.100 0.004 0.000 0.790 41 P CB -0.001 31.722 31.700 0.038 0.000 0.780 42 L N -0.031 121.176 121.223 -0.028 0.000 2.005 42 L HA -0.099 4.241 4.340 0.000 0.000 0.207 42 L C 2.821 179.649 176.870 -0.069 0.000 1.072 42 L CA 1.560 56.365 54.840 -0.058 0.000 0.744 42 L CB -0.293 41.727 42.059 -0.065 0.000 0.895 42 L HN -0.103 nan 8.230 nan 0.000 0.433 43 R N -0.290 120.170 120.500 -0.066 0.000 2.096 43 R HA -0.239 4.102 4.340 0.000 0.000 0.235 43 R C 2.071 178.337 176.300 -0.058 0.000 1.127 43 R CA 1.638 57.693 56.100 -0.075 0.000 0.968 43 R CB -0.438 29.821 30.300 -0.068 0.000 0.861 43 R HN 0.514 nan 8.270 nan 0.000 0.440 44 E N 1.161 121.336 120.200 -0.042 0.000 2.031 44 E HA -0.211 4.139 4.350 0.000 0.000 0.193 44 E C 2.045 178.624 176.600 -0.035 0.000 0.994 44 E CA 1.321 57.701 56.400 -0.033 0.000 0.800 44 E CB -0.073 29.613 29.700 -0.023 0.000 0.752 44 E HN 0.347 nan 8.360 nan 0.000 0.447 45 A N 1.232 124.028 122.820 -0.040 0.000 1.902 45 A HA -0.122 4.198 4.320 0.000 0.000 0.217 45 A C 2.409 179.964 177.584 -0.048 0.000 1.181 45 A CA 2.047 54.057 52.037 -0.045 0.000 0.623 45 A CB -0.856 18.110 19.000 -0.056 0.000 0.818 45 A HN 0.448 nan 8.150 nan 0.000 0.443 46 A N -0.182 122.602 122.820 -0.059 0.000 1.877 46 A HA -0.171 4.149 4.320 0.000 0.000 0.216 46 A C 1.923 179.481 177.584 -0.042 0.000 1.186 46 A CA 1.641 53.642 52.037 -0.060 0.000 0.620 46 A CB -0.601 18.344 19.000 -0.092 0.000 0.822 46 A HN 0.627 nan 8.150 nan 0.000 0.443 47 E N -0.213 119.961 120.200 -0.043 0.000 2.110 47 E HA -0.104 4.247 4.350 0.000 0.000 0.193 47 E C 2.033 178.623 176.600 -0.016 0.000 0.988 47 E CA 0.888 57.272 56.400 -0.028 0.000 0.804 47 E CB -0.287 29.395 29.700 -0.030 0.000 0.745 47 E HN 0.602 nan 8.360 nan 0.000 0.458 48 A N 0.599 123.407 122.820 -0.019 0.000 2.248 48 A HA -0.019 4.301 4.320 0.000 0.000 0.210 48 A C 1.948 179.527 177.584 -0.008 0.000 1.174 48 A CA 0.701 52.731 52.037 -0.013 0.000 0.750 48 A CB 0.237 19.227 19.000 -0.016 0.000 0.780 48 A HN 0.184 nan 8.150 nan 0.000 0.478 49 V N -2.483 117.427 119.914 -0.007 0.000 3.411 49 V HA 0.411 4.531 4.120 0.000 0.000 0.287 49 V C 1.231 177.333 176.094 0.014 0.000 1.543 49 V CA 0.991 63.293 62.300 0.002 0.000 1.028 49 V CB 0.300 32.121 31.823 -0.003 0.000 0.840 49 V HN 1.142 nan 8.190 nan 0.000 0.435 50 G N 0.991 109.798 108.800 0.013 0.000 2.132 50 G HA2 -0.061 3.900 3.960 0.000 0.000 0.228 50 G HA3 -0.061 3.900 3.960 0.000 0.000 0.228 50 G C 0.206 175.131 174.900 0.042 0.000 1.000 50 G CA 0.435 45.552 45.100 0.029 0.000 0.693 50 G HN 1.282 nan 8.290 nan 0.000 0.515 51 A N -0.184 122.648 122.820 0.020 0.000 2.264 51 A HA 0.732 5.053 4.320 0.000 0.000 0.304 51 A C 0.138 177.723 177.584 0.003 0.000 1.100 51 A CA -0.340 51.709 52.037 0.020 0.000 0.839 51 A CB 0.641 19.634 19.000 -0.010 0.000 1.121 51 A HN 0.765 nan 8.150 nan 0.000 0.496 52 H N 1.947 120.920 119.070 -0.161 0.000 2.556 52 H HA 0.369 4.925 4.556 0.000 0.000 0.310 52 H C -2.601 172.592 175.328 -0.225 0.000 1.057 52 H CA -1.782 54.097 56.048 -0.281 0.000 1.264 52 H CB 1.389 30.703 29.762 -0.748 0.000 1.404 52 H HN 0.413 nan 8.280 nan 0.000 0.462 53 P HA 0.091 nan 4.420 nan 0.000 0.280 53 P C -0.942 176.166 177.300 -0.320 0.000 1.244 53 P CA -0.447 62.473 63.100 -0.300 0.000 0.784 53 P CB 1.940 33.498 31.700 -0.236 0.000 0.913 54 V N 4.411 124.221 119.914 -0.174 0.000 2.509 54 V HA 0.083 4.203 4.120 0.000 0.000 0.289 54 V C 0.757 176.802 176.094 -0.082 0.000 1.026 54 V CA -0.704 61.527 62.300 -0.115 0.000 0.872 54 V CB 1.813 33.593 31.823 -0.072 0.000 1.017 54 V HN 0.321 nan 8.190 nan 0.000 0.436 58 V N 1.640 121.603 119.914 0.082 0.000 2.944 58 V HA -0.041 4.080 4.120 0.000 0.000 0.265 58 V C 1.858 177.990 176.094 0.063 0.000 1.125 58 V CA 1.963 64.316 62.300 0.088 0.000 1.145 58 V CB -0.913 31.015 31.823 0.176 0.000 0.725 58 V HN 0.484 nan 8.190 nan 0.000 0.510 59 A N -0.192 122.664 122.820 0.060 0.000 2.218 59 A HA 0.134 4.454 4.320 0.000 0.000 0.209 59 A C 1.015 178.621 177.584 0.036 0.000 1.168 59 A CA 0.717 52.782 52.037 0.048 0.000 0.804 59 A CB -0.256 18.771 19.000 0.045 0.000 0.834 59 A HN 0.581 nan 8.150 nan 0.000 0.482 60 D N -0.952 119.468 120.400 0.033 0.000 2.414 60 D HA 0.401 5.041 4.640 0.000 0.000 0.232 60 D C -2.060 174.251 176.300 0.017 0.000 1.070 60 D CA -2.240 51.775 54.000 0.025 0.000 0.839 60 D CB 1.701 42.516 40.800 0.025 0.000 1.079 60 D HN -0.118 nan 8.370 nan 0.000 0.521 61 P HA -0.182 nan 4.420 nan 0.000 0.216 61 P C 0.960 178.255 177.300 -0.009 0.000 1.157 61 P CA 1.882 64.979 63.100 -0.006 0.000 0.880 61 P CB 0.277 31.979 31.700 0.003 0.000 0.791 62 A N -1.044 121.778 122.820 0.003 0.000 1.930 62 A HA -0.170 4.150 4.320 0.000 0.000 0.217 62 A C 2.506 180.100 177.584 0.017 0.000 1.175 62 A CA 2.081 54.121 52.037 0.006 0.000 0.627 62 A CB -1.617 17.388 19.000 0.008 0.000 0.815 62 A HN 0.203 nan 8.150 nan 0.000 0.443 63 S N -0.612 115.101 115.700 0.022 0.000 2.368 63 S HA -0.122 4.349 4.470 0.000 0.000 0.225 63 S C 1.900 176.533 174.600 0.055 0.000 1.030 63 S CA 1.625 59.844 58.200 0.033 0.000 0.999 63 S CB -0.433 62.785 63.200 0.031 0.000 0.844 63 S HN 0.289 nan 8.310 nan 0.000 0.459 64 V N 1.382 121.328 119.914 0.053 0.000 2.358 64 V HA -0.116 4.004 4.120 0.000 0.000 0.246 64 V C 2.500 178.674 176.094 0.133 0.000 1.047 64 V CA 2.168 64.526 62.300 0.097 0.000 1.035 64 V CB -0.716 31.108 31.823 0.001 0.000 0.658 64 V HN 0.547 nan 8.190 nan 0.000 0.452 65 E N -0.088 120.136 120.200 0.039 0.000 2.051 65 E HA -0.211 4.139 4.350 0.000 0.000 0.192 65 E C 2.518 179.166 176.600 0.080 0.000 0.991 65 E CA 1.208 57.625 56.400 0.027 0.000 0.799 65 E CB -0.027 29.664 29.700 -0.015 0.000 0.748 65 E HN 0.483 nan 8.360 nan 0.000 0.449 66 R N -0.511 120.027 120.500 0.063 0.000 2.073 66 R HA -0.088 4.252 4.340 0.000 0.000 0.234 66 R C 2.509 178.851 176.300 0.070 0.000 1.134 66 R CA 1.110 57.242 56.100 0.055 0.000 0.952 66 R CB -0.562 29.759 30.300 0.035 0.000 0.850 66 R HN 0.235 nan 8.270 nan 0.000 0.433 67 G N 0.610 109.461 108.800 0.085 0.000 2.446 67 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 67 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 67 G C 1.131 176.035 174.900 0.005 0.000 1.168 67 G CA 0.680 45.806 45.100 0.043 0.000 0.771 67 G HN 0.175 nan 8.290 nan 0.000 0.551 68 F N 1.666 121.599 119.950 -0.028 0.000 2.234 68 F HA 0.155 4.683 4.527 0.001 0.000 0.299 68 F C 2.944 178.730 175.800 -0.023 0.000 1.087 68 F CA 0.656 58.636 58.000 -0.032 0.000 1.340 68 F CB -0.225 38.742 39.000 -0.055 0.000 1.031 68 F HN 0.244 nan 8.300 nan 0.000 0.500 69 A N -0.158 122.745 122.820 0.139 0.000 1.877 69 A HA -0.192 4.129 4.320 0.000 0.000 0.216 69 A C 2.159 179.766 177.584 0.039 0.000 1.186 69 A CA 1.778 53.858 52.037 0.072 0.000 0.620 69 A CB -0.706 18.326 19.000 0.052 0.000 0.822 69 A HN 0.394 nan 8.150 nan 0.000 0.443 70 E N -0.331 119.888 120.200 0.030 0.000 2.051 70 E HA -0.108 4.243 4.350 0.000 0.000 0.192 70 E C 2.386 178.987 176.600 0.003 0.000 0.991 70 E CA 0.896 57.312 56.400 0.027 0.000 0.799 70 E CB -0.307 29.419 29.700 0.044 0.000 0.748 70 E HN 0.600 nan 8.360 nan 0.000 0.449 71 A N 1.531 124.322 122.820 -0.049 0.000 1.892 71 A HA -0.206 4.114 4.320 0.000 0.000 0.218 71 A C 2.157 179.722 177.584 -0.031 0.000 1.188 71 A CA 1.194 53.176 52.037 -0.090 0.000 0.631 71 A CB -0.596 18.248 19.000 -0.259 0.000 0.822 71 A HN 0.150 nan 8.150 nan 0.000 0.447 72 L N -0.899 120.316 121.223 -0.014 0.000 2.083 72 L HA -0.163 4.177 4.340 0.000 0.000 0.209 72 L C 3.028 179.893 176.870 -0.007 0.000 1.083 72 L CA 1.942 56.784 54.840 0.003 0.000 0.752 72 L CB -1.638 40.438 42.059 0.028 0.000 0.899 72 L HN 0.489 nan 8.230 nan 0.000 0.433 73 A N -1.268 121.551 122.820 -0.001 0.000 1.933 73 A HA -0.252 4.068 4.320 0.000 0.000 0.218 73 A C 2.301 179.864 177.584 -0.036 0.000 1.175 73 A CA 1.550 53.579 52.037 -0.012 0.000 0.628 73 A CB -0.780 18.221 19.000 0.002 0.000 0.814 73 A HN 0.522 nan 8.150 nan 0.000 0.444 74 H N -0.265 118.713 119.070 -0.153 0.000 2.343 74 H HA 0.085 4.641 4.556 0.000 0.000 0.303 74 H C 1.799 177.025 175.328 -0.170 0.000 1.068 74 H CA 1.695 57.599 56.048 -0.240 0.000 1.359 74 H CB -0.036 29.430 29.762 -0.493 0.000 1.402 74 H HN 0.419 nan 8.280 nan 0.000 0.515 75 L N -0.952 120.240 121.223 -0.051 0.000 2.202 75 L HA 0.102 4.443 4.340 0.000 0.000 0.205 75 L C 2.202 179.024 176.870 -0.080 0.000 1.083 75 L CA 0.816 55.617 54.840 -0.064 0.000 0.790 75 L CB -0.039 42.028 42.059 0.013 0.000 0.942 75 L HN 0.556 nan 8.230 nan 0.000 0.452 76 G N 0.738 109.503 108.800 -0.058 0.000 2.253 76 G HA2 -0.301 3.660 3.960 0.000 0.000 0.251 76 G HA3 -0.301 3.660 3.960 0.000 0.000 0.251 76 G C 0.490 175.372 174.900 -0.029 0.000 0.998 76 G CA 0.550 45.621 45.100 -0.048 0.000 0.621 76 G HN 0.496 nan 8.290 nan 0.000 0.524 77 R N -1.183 119.304 120.500 -0.022 0.000 2.741 77 R HA 0.772 5.112 4.340 0.000 0.000 0.274 77 R C -2.125 174.175 176.300 -0.001 0.000 1.029 77 R CA -1.070 55.023 56.100 -0.011 0.000 0.880 77 R CB 0.660 30.952 30.300 -0.014 0.000 1.264 77 R HN 0.443 nan 8.270 nan 0.000 0.465 78 L N 1.412 122.640 121.223 0.008 0.000 2.438 78 L HA 0.390 4.730 4.340 0.000 0.000 0.270 78 L C -0.634 176.244 176.870 0.014 0.000 0.972 78 L CA -0.513 54.339 54.840 0.019 0.000 0.831 78 L CB 2.347 44.435 42.059 0.049 0.000 1.273 78 L HN 0.841 nan 8.230 nan 0.000 0.405 79 D N 2.331 122.738 120.400 0.012 0.000 2.454 79 D HA 0.259 4.900 4.640 0.000 0.000 0.214 79 D C 0.529 176.834 176.300 0.008 0.000 1.088 79 D CA 0.397 54.399 54.000 0.004 0.000 0.855 79 D CB 2.242 43.038 40.800 -0.007 0.000 1.025 79 D HN 0.650 nan 8.370 nan 0.000 0.502 80 G N -0.066 108.748 108.800 0.024 0.000 2.547 80 G HA2 0.460 4.421 3.960 0.000 0.000 0.291 80 G HA3 0.460 4.421 3.960 0.000 0.000 0.291 80 G C -1.869 173.065 174.900 0.057 0.000 1.471 80 G CA -0.398 44.723 45.100 0.035 0.000 0.798 80 G HN -0.068 nan 8.290 nan 0.000 0.504 81 V N -0.322 119.627 119.914 0.058 0.000 2.851 81 V HA 0.621 4.742 4.120 0.000 0.000 0.307 81 V C -0.685 175.419 176.094 0.016 0.000 1.129 81 V CA -0.694 61.637 62.300 0.052 0.000 0.932 81 V CB 2.079 33.957 31.823 0.093 0.000 1.024 81 V HN 0.790 nan 8.190 nan 0.000 0.426 82 V N 3.459 123.343 119.914 -0.051 0.000 2.376 82 V HA 0.420 4.540 4.120 0.000 0.000 0.287 82 V C -0.720 175.177 176.094 -0.327 0.000 1.015 82 V CA -0.621 61.542 62.300 -0.228 0.000 0.834 82 V CB 1.386 33.006 31.823 -0.339 0.000 1.001 82 V HN 0.940 nan 8.190 nan 0.000 0.428 83 H N 3.791 122.633 119.070 -0.381 0.000 2.519 83 H HA 0.503 5.060 4.556 0.000 0.000 0.316 83 H C -0.521 174.616 175.328 -0.318 0.000 1.065 83 H CA -0.198 55.688 56.048 -0.271 0.000 1.264 83 H CB 0.885 30.582 29.762 -0.108 0.000 1.413 83 H HN 0.607 nan 8.280 nan 0.000 0.465 84 Y N 3.222 123.256 120.300 -0.443 0.000 2.569 84 Y HA 0.307 4.857 4.550 0.001 0.000 0.278 84 Y C 1.565 177.187 175.900 -0.464 0.000 1.130 84 Y CA -0.149 57.727 58.100 -0.374 0.000 1.280 84 Y CB -0.135 38.205 38.460 -0.199 0.000 1.379 84 Y HN 0.758 nan 8.280 nan 0.000 0.508 85 A N 2.014 124.718 122.820 -0.195 0.000 1.971 85 A HA 0.146 4.466 4.320 0.000 0.000 0.336 85 A C 0.565 178.120 177.584 -0.047 0.000 0.828 85 A CA 1.370 53.360 52.037 -0.078 0.000 1.494 85 A CB -1.412 17.617 19.000 0.048 0.000 0.631 85 A HN 0.513 nan 8.150 nan 0.000 0.239 86 G N 0.964 109.782 108.800 0.030 0.000 2.694 86 G HA2 0.792 4.752 3.960 0.000 0.000 0.290 86 G HA3 0.792 4.752 3.960 0.000 0.000 0.290 86 G C -0.609 174.332 174.900 0.068 0.000 1.386 86 G CA -0.244 44.903 45.100 0.078 0.000 0.872 86 G HN 1.695 nan 8.290 nan 0.000 0.475 87 I N -2.219 118.394 120.570 0.072 0.000 3.102 87 I HA 0.897 5.067 4.170 0.000 0.000 0.310 87 I C -0.479 175.588 176.117 -0.084 0.000 1.246 87 I CA -1.048 60.245 61.300 -0.012 0.000 0.979 87 I CB 2.416 40.414 38.000 -0.002 0.000 1.267 87 I HN 0.720 nan 8.210 nan 0.000 0.451 88 T N 0.523 114.976 114.554 -0.168 0.000 2.916 88 T HA 0.759 5.110 4.350 0.000 0.000 0.292 88 T C -0.427 174.197 174.700 -0.125 0.000 1.055 88 T CA -0.771 61.185 62.100 -0.240 0.000 1.009 88 T CB 2.190 70.811 68.868 -0.412 0.000 1.118 88 T HN 0.778 nan 8.240 nan 0.000 0.497 89 R N 1.337 121.780 120.500 -0.095 0.000 2.734 89 R HA 0.333 4.673 4.340 0.000 0.000 0.242 89 R C -1.229 175.038 176.300 -0.055 0.000 1.617 89 R CA -0.478 55.589 56.100 -0.054 0.000 1.572 89 R CB -0.124 30.169 30.300 -0.013 0.000 1.477 89 R HN 0.724 nan 8.270 nan 0.000 0.707 90 D N 1.041 121.385 120.400 -0.095 0.000 2.419 90 D HA 0.176 4.817 4.640 0.000 0.000 0.236 90 D C -0.068 176.154 176.300 -0.131 0.000 1.165 90 D CA 0.864 54.790 54.000 -0.123 0.000 0.882 90 D CB 0.524 41.232 40.800 -0.153 0.000 1.201 90 D HN 0.222 nan 8.370 nan 0.000 0.443 91 N N 0.042 118.617 118.700 -0.208 0.000 4.919 91 N HA 0.000 4.740 4.740 0.000 0.000 0.180 91 N C -1.326 173.965 175.510 -0.365 0.000 1.062 91 N CA -0.528 52.382 53.050 -0.234 0.000 1.028 91 N CB 0.119 38.537 38.487 -0.115 0.000 1.574 91 N HN 0.101 nan 8.380 nan 0.000 0.679 92 F N 2.802 122.469 119.950 -0.471 0.000 2.506 92 F HA 0.066 4.593 4.527 0.000 0.000 0.351 92 F C 2.485 177.838 175.800 -0.745 0.000 1.136 92 F CA -0.008 57.551 58.000 -0.735 0.000 1.298 92 F CB 0.557 38.646 39.000 -1.519 0.000 1.145 92 F HN 0.553 nan 8.300 nan 0.000 0.593 93 H N 2.564 121.439 119.070 -0.324 0.000 2.394 93 H HA -0.247 4.310 4.556 0.001 0.000 0.297 93 H C 1.597 176.873 175.328 -0.087 0.000 1.113 93 H CA 2.249 58.213 56.048 -0.140 0.000 1.277 93 H CB -0.846 28.920 29.762 0.006 0.000 1.370 93 H HN 0.789 nan 8.280 nan 0.000 0.506 94 W N 2.163 123.187 121.300 -0.460 0.000 2.465 94 W HA 0.191 4.851 4.660 0.000 0.000 0.268 94 W C 0.511 176.991 176.519 -0.065 0.000 1.242 94 W CA -0.279 56.922 57.345 -0.239 0.000 1.248 94 W CB -0.300 28.983 29.460 -0.293 0.000 1.118 94 W HN 0.082 nan 8.180 nan 0.000 0.587 98 L N 1.516 122.792 121.223 0.088 0.000 2.051 98 L HA -0.285 4.056 4.340 0.000 0.000 0.214 98 L C 2.101 179.076 176.870 0.175 0.000 1.076 98 L CA 2.615 57.527 54.840 0.119 0.000 0.758 98 L CB 0.032 42.133 42.059 0.070 0.000 0.890 98 L HN 0.586 nan 8.230 nan 0.000 0.433 99 E N -0.744 119.527 120.200 0.118 0.000 2.118 99 E HA -0.266 4.084 4.350 0.000 0.000 0.195 99 E C 1.630 178.297 176.600 0.111 0.000 0.992 99 E CA 1.519 57.980 56.400 0.103 0.000 0.804 99 E CB -0.300 29.440 29.700 0.067 0.000 0.741 99 E HN 0.504 nan 8.360 nan 0.000 0.458 100 D N 0.312 120.782 120.400 0.117 0.000 2.144 100 D HA -0.147 4.493 4.640 0.000 0.000 0.200 100 D C 1.345 177.731 176.300 0.142 0.000 0.978 100 D CA 0.760 54.821 54.000 0.102 0.000 0.833 100 D CB -0.387 40.465 40.800 0.086 0.000 0.961 100 D HN 0.371 nan 8.370 nan 0.000 0.470 101 W N 1.985 123.298 121.300 0.023 0.000 2.379 101 W HA -0.123 4.537 4.660 0.000 0.000 0.307 101 W C 1.430 177.968 176.519 0.032 0.000 1.200 101 W CA 1.101 58.464 57.345 0.030 0.000 1.297 101 W CB -0.160 29.319 29.460 0.032 0.000 1.140 101 W HN 0.015 nan 8.180 nan 0.000 0.507 102 E N 0.512 120.833 120.200 0.201 0.000 2.268 102 E HA -0.212 4.139 4.350 0.000 0.000 0.195 102 E C 2.036 178.623 176.600 -0.021 0.000 0.995 102 E CA 1.003 57.444 56.400 0.068 0.000 0.836 102 E CB -0.286 29.515 29.700 0.169 0.000 0.763 102 E HN 0.159 nan 8.360 nan 0.000 0.491 103 L N 0.777 122.000 121.223 -0.001 0.000 2.044 103 L HA -0.118 4.222 4.340 0.000 0.000 0.205 103 L C 2.422 179.269 176.870 -0.039 0.000 1.075 103 L CA 1.317 56.153 54.840 -0.007 0.000 0.747 103 L CB -0.495 41.572 42.059 0.013 0.000 0.903 103 L HN 0.089 nan 8.230 nan 0.000 0.435 104 V N -2.161 117.711 119.914 -0.069 0.000 2.490 104 V HA -0.216 3.905 4.120 0.000 0.000 0.250 104 V C 2.293 178.313 176.094 -0.122 0.000 1.061 104 V CA 1.812 64.072 62.300 -0.067 0.000 1.064 104 V CB -0.832 30.962 31.823 -0.048 0.000 0.670 104 V HN 0.449 nan 8.190 nan 0.000 0.461 105 L N -0.224 120.854 121.223 -0.242 0.000 2.044 105 L HA -0.062 4.278 4.340 0.000 0.000 0.205 105 L C 3.013 179.816 176.870 -0.111 0.000 1.075 105 L CA 2.219 56.908 54.840 -0.250 0.000 0.747 105 L CB -0.719 41.112 42.059 -0.380 0.000 0.903 105 L HN 0.316 nan 8.230 nan 0.000 0.435 106 R N 0.076 120.532 120.500 -0.073 0.000 2.091 106 R HA -0.148 4.192 4.340 0.000 0.000 0.238 106 R C 2.153 178.459 176.300 0.010 0.000 1.136 106 R CA 1.605 57.694 56.100 -0.018 0.000 0.959 106 R CB -0.072 30.227 30.300 -0.001 0.000 0.856 106 R HN 0.150 nan 8.270 nan 0.000 0.437 107 V N 1.287 121.209 119.914 0.012 0.000 2.346 107 V HA -0.161 3.959 4.120 0.000 0.000 0.244 107 V C 1.752 177.891 176.094 0.074 0.000 1.037 107 V CA 1.735 64.063 62.300 0.047 0.000 1.029 107 V CB -0.478 31.372 31.823 0.044 0.000 0.663 107 V HN 0.388 nan 8.190 nan 0.000 0.454 108 N N -0.025 118.704 118.700 0.048 0.000 2.148 108 N HA -0.034 4.706 4.740 0.000 0.000 0.186 108 N C 1.572 177.112 175.510 0.051 0.000 1.031 108 N CA 1.027 54.115 53.050 0.063 0.000 0.848 108 N CB -0.398 38.114 38.487 0.042 0.000 1.005 108 N HN 0.299 nan 8.380 nan 0.000 0.427 109 L N 0.907 122.127 121.223 -0.006 0.000 2.084 109 L HA 0.102 4.442 4.340 0.000 0.000 0.202 109 L C 1.890 178.781 176.870 0.034 0.000 1.074 109 L CA 1.756 56.588 54.840 -0.012 0.000 0.757 109 L CB -1.188 40.827 42.059 -0.074 0.000 0.918 109 L HN 0.049 nan 8.230 nan 0.000 0.444 110 T N -0.457 114.113 114.554 0.027 0.000 2.867 110 T HA -0.043 4.308 4.350 0.000 0.000 0.268 110 T C 1.667 176.439 174.700 0.120 0.000 1.057 110 T CA 1.002 63.152 62.100 0.082 0.000 1.136 110 T CB -0.688 68.207 68.868 0.045 0.000 0.874 110 T HN 0.562 nan 8.240 nan 0.000 0.466 111 G N 1.196 110.046 108.800 0.084 0.000 2.421 111 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 111 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 111 G C 1.861 176.742 174.900 -0.031 0.000 1.171 111 G CA 1.049 46.189 45.100 0.067 0.000 0.775 111 G HN 0.494 nan 8.290 nan 0.000 0.543 112 S N 0.249 115.978 115.700 0.048 0.000 2.399 112 S HA -0.079 4.391 4.470 0.000 0.000 0.231 112 S C 1.853 176.410 174.600 -0.071 0.000 1.022 112 S CA 1.023 59.186 58.200 -0.061 0.000 0.983 112 S CB -0.316 62.959 63.200 0.125 0.000 0.803 112 S HN 0.419 nan 8.310 nan 0.000 0.480 113 F N 2.505 122.383 119.950 -0.120 0.000 2.113 113 F HA -0.024 4.503 4.527 0.000 0.000 0.297 113 F C 1.740 177.445 175.800 -0.160 0.000 1.103 113 F CA 1.131 59.059 58.000 -0.119 0.000 1.248 113 F CB -0.578 38.370 39.000 -0.086 0.000 0.999 113 F HN 0.080 nan 8.300 nan 0.000 0.475 114 L N -0.569 120.505 121.223 -0.249 0.000 2.012 114 L HA -0.240 4.100 4.340 0.000 0.000 0.210 114 L C 2.431 179.024 176.870 -0.461 0.000 1.073 114 L CA 1.294 55.907 54.840 -0.378 0.000 0.748 114 L CB -1.024 40.941 42.059 -0.158 0.000 0.891 114 L HN 0.029 nan 8.230 nan 0.000 0.431 115 V N -0.085 119.585 119.914 -0.406 0.000 2.358 115 V HA -0.256 3.864 4.120 0.000 0.000 0.246 115 V C 2.711 178.548 176.094 -0.428 0.000 1.047 115 V CA 1.769 63.816 62.300 -0.420 0.000 1.035 115 V CB -0.734 30.795 31.823 -0.490 0.000 0.658 115 V HN 0.475 nan 8.190 nan 0.000 0.452 116 A N -0.171 122.432 122.820 -0.362 0.000 1.933 116 A HA -0.259 4.061 4.320 0.000 0.000 0.218 116 A C 2.308 179.680 177.584 -0.354 0.000 1.175 116 A CA 2.169 54.044 52.037 -0.271 0.000 0.628 116 A CB -0.455 18.442 19.000 -0.173 0.000 0.814 116 A HN 0.548 nan 8.150 nan 0.000 0.444 117 K N -0.208 119.882 120.400 -0.517 0.000 2.026 117 K HA -0.078 4.242 4.320 0.000 0.000 0.208 117 K C 2.158 178.458 176.600 -0.501 0.000 1.048 117 K CA 1.341 57.301 56.287 -0.545 0.000 0.929 117 K CB -0.384 31.631 32.500 -0.809 0.000 0.713 117 K HN 0.326 nan 8.250 nan 0.000 0.439 118 A N 1.145 123.560 122.820 -0.674 0.000 1.865 118 A HA -0.140 4.180 4.320 0.000 0.000 0.217 118 A C 2.400 179.554 177.584 -0.717 0.000 1.191 118 A CA 2.084 53.587 52.037 -0.890 0.000 0.623 118 A CB -1.123 16.848 19.000 -1.714 0.000 0.826 118 A HN 0.517 nan 8.150 nan 0.000 0.444 119 A N -0.719 121.741 122.820 -0.599 0.000 1.892 119 A HA -0.181 4.139 4.320 0.000 0.000 0.218 119 A C 2.525 180.047 177.584 -0.105 0.000 1.188 119 A CA 2.514 54.497 52.037 -0.090 0.000 0.631 119 A CB -1.109 17.898 19.000 0.011 0.000 0.822 119 A HN 0.660 nan 8.150 nan 0.000 0.447 120 S N -0.955 114.638 115.700 -0.178 0.000 2.356 120 S HA -0.205 4.265 4.470 0.000 0.000 0.223 120 S C 2.090 176.585 174.600 -0.174 0.000 1.032 120 S CA 1.639 59.746 58.200 -0.156 0.000 1.005 120 S CB -0.403 62.695 63.200 -0.170 0.000 0.867 120 S HN 0.569 nan 8.310 nan 0.000 0.449 121 E N 1.328 121.404 120.200 -0.208 0.000 2.160 121 E HA -0.032 4.319 4.350 0.000 0.000 0.195 121 E C 0.965 177.484 176.600 -0.135 0.000 0.991 121 E CA 0.856 57.144 56.400 -0.188 0.000 0.810 121 E CB -0.473 29.105 29.700 -0.203 0.000 0.742 121 E HN 0.601 nan 8.360 nan 0.000 0.466 125 E N 0.917 120.923 120.200 -0.322 0.000 3.801 125 E HA -0.310 4.040 4.350 0.000 0.000 0.319 125 E C 0.012 176.581 176.600 -0.053 0.000 0.784 125 E CA 1.490 57.790 56.400 -0.165 0.000 1.183 125 E CB -0.442 29.067 29.700 -0.319 0.000 1.601 125 E HN 0.513 nan 8.360 nan 0.000 0.441 126 K N 0.292 120.663 120.400 -0.048 0.000 2.344 126 K HA 0.145 4.465 4.320 0.000 0.000 0.200 126 K C 0.466 177.069 176.600 0.006 0.000 1.132 126 K CA 1.087 57.360 56.287 -0.023 0.000 0.935 126 K CB 0.445 32.922 32.500 -0.038 0.000 1.089 126 K HN 0.370 nan 8.250 nan 0.000 0.496 127 N N -0.272 118.437 118.700 0.015 0.000 3.265 127 N HA 0.176 4.916 4.740 0.000 0.000 0.235 127 N C -3.213 172.322 175.510 0.042 0.000 1.343 127 N CA -1.152 51.915 53.050 0.029 0.000 0.904 127 N CB 1.160 39.655 38.487 0.013 0.000 1.492 127 N HN -0.265 nan 8.380 nan 0.000 0.504 128 P HA 0.471 nan 4.420 nan 0.000 0.274 128 P C -0.059 177.257 177.300 0.028 0.000 1.246 128 P CA 0.264 63.394 63.100 0.050 0.000 0.795 128 P CB 0.897 32.622 31.700 0.042 0.000 1.006 129 G N -1.023 107.791 108.800 0.024 0.000 2.441 129 G HA2 0.448 4.409 3.960 0.000 0.000 0.294 129 G HA3 0.448 4.409 3.960 0.000 0.000 0.294 129 G C -1.840 173.060 174.900 0.000 0.000 1.393 129 G CA -0.365 44.740 45.100 0.009 0.000 0.796 129 G HN 0.581 nan 8.290 nan 0.000 0.494 130 S N -0.779 114.916 115.700 -0.008 0.000 2.557 130 S HA 0.733 5.203 4.470 0.000 0.000 0.291 130 S C -0.863 173.733 174.600 -0.006 0.000 1.116 130 S CA -0.647 57.542 58.200 -0.018 0.000 0.992 130 S CB 0.813 63.988 63.200 -0.041 0.000 1.028 130 S HN 0.542 nan 8.310 nan 0.000 0.484 131 I N 4.641 125.204 120.570 -0.012 0.000 2.382 131 I HA 0.427 4.598 4.170 0.000 0.000 0.286 131 I C -0.902 175.204 176.117 -0.019 0.000 1.002 131 I CA -0.835 60.459 61.300 -0.009 0.000 1.135 131 I CB 1.949 39.938 38.000 -0.018 0.000 1.288 131 I HN 0.325 nan 8.210 nan 0.000 0.448 132 V N 7.612 127.515 119.914 -0.018 0.000 2.357 132 V HA 0.432 4.552 4.120 0.000 0.000 0.284 132 V C 0.031 176.094 176.094 -0.051 0.000 1.018 132 V CA -0.492 61.788 62.300 -0.033 0.000 0.841 132 V CB 1.516 33.324 31.823 -0.025 0.000 0.991 132 V HN 0.485 nan 8.190 nan 0.000 0.437 133 L N 3.889 125.092 121.223 -0.034 0.000 2.325 133 L HA 0.589 4.929 4.340 0.000 0.000 0.278 133 L C 0.247 177.096 176.870 -0.034 0.000 1.023 133 L CA -0.353 54.485 54.840 -0.004 0.000 0.811 133 L CB 2.076 44.143 42.059 0.013 0.000 1.249 133 L HN 0.509 nan 8.230 nan 0.000 0.431 134 T N 2.050 116.586 114.554 -0.030 0.000 2.749 134 T HA 0.557 4.908 4.350 0.000 0.000 0.287 134 T C 0.382 175.068 174.700 -0.024 0.000 0.970 134 T CA -0.289 61.813 62.100 0.003 0.000 0.980 134 T CB 1.752 70.695 68.868 0.124 0.000 0.924 134 T HN 0.758 nan 8.240 nan 0.000 0.456 135 A N 3.046 125.825 122.820 -0.068 0.000 3.658 135 A HA 0.951 5.272 4.320 0.000 0.000 0.188 135 A C 0.427 177.964 177.584 -0.079 0.000 1.601 135 A CA -0.427 51.535 52.037 -0.124 0.000 1.765 135 A CB 0.382 19.246 19.000 -0.227 0.000 1.546 135 A HN 0.804 nan 8.150 nan 0.000 0.555 136 S N -2.496 113.164 115.700 -0.066 0.000 2.614 136 S HA 0.300 4.770 4.470 0.000 0.000 0.280 136 S C 0.514 175.205 174.600 0.151 0.000 1.111 136 S CA 0.137 58.359 58.200 0.037 0.000 0.847 136 S CB 1.028 64.225 63.200 -0.005 0.000 1.079 136 S HN 0.919 nan 8.310 nan 0.000 0.452 137 R N 2.302 122.932 120.500 0.217 0.000 2.193 137 R HA -0.010 4.331 4.340 0.000 0.000 0.229 137 R C 1.142 177.576 176.300 0.223 0.000 1.110 137 R CA 2.235 58.544 56.100 0.347 0.000 0.988 137 R CB -1.164 29.346 30.300 0.351 0.000 0.871 137 R HN 0.524 nan 8.270 nan 0.000 0.458 138 V N 1.920 121.934 119.914 0.167 0.000 3.078 138 V HA -0.201 3.919 4.120 0.000 0.000 0.265 138 V C 1.957 178.076 176.094 0.042 0.000 1.122 138 V CA 1.404 63.769 62.300 0.109 0.000 1.141 138 V CB -1.186 30.756 31.823 0.198 0.000 0.735 138 V HN 0.493 nan 8.190 nan 0.000 0.498 139 Y N -0.031 120.249 120.300 -0.033 0.000 2.556 139 Y HA -0.095 4.456 4.550 0.000 0.000 0.290 139 Y C 1.641 177.556 175.900 0.025 0.000 1.149 139 Y CA 1.192 59.262 58.100 -0.050 0.000 1.329 139 Y CB -0.620 37.794 38.460 -0.077 0.000 0.975 139 Y HN 0.266 nan 8.280 nan 0.000 0.561 140 L N 1.106 122.041 121.223 -0.481 0.000 2.591 140 L HA 0.344 4.684 4.340 0.000 0.000 0.228 140 L C 0.849 177.630 176.870 -0.150 0.000 1.133 140 L CA 0.326 54.907 54.840 -0.433 0.000 0.880 140 L CB -0.617 41.218 42.059 -0.374 0.000 1.033 140 L HN 0.536 nan 8.230 nan 0.000 0.450 141 G N 0.823 109.585 108.800 -0.064 0.000 2.911 141 G HA2 -0.154 3.807 3.960 0.000 0.000 0.686 141 G HA3 -0.154 3.807 3.960 0.000 0.000 0.686 141 G C -1.200 173.710 174.900 0.016 0.000 1.136 141 G CA -0.774 44.325 45.100 -0.002 0.000 0.764 141 G HN 0.248 nan 8.290 nan 0.000 0.626 142 N N -0.061 118.662 118.700 0.038 0.000 2.516 142 N HA 0.486 5.226 4.740 0.000 0.000 0.268 142 N C -0.042 175.474 175.510 0.010 0.000 1.096 142 N CA -0.848 52.221 53.050 0.033 0.000 0.954 142 N CB 1.308 39.827 38.487 0.054 0.000 1.676 142 N HN 0.700 nan 8.380 nan 0.000 0.490 143 L N 2.127 123.347 121.223 -0.004 0.000 2.559 143 L HA 0.196 4.536 4.340 0.000 0.000 0.282 143 L C 1.606 178.309 176.870 -0.279 0.000 1.232 143 L CA 1.130 55.929 54.840 -0.067 0.000 0.885 143 L CB 0.076 42.146 42.059 0.019 0.000 1.131 143 L HN 0.993 nan 8.230 nan 0.000 0.498 144 G N 2.343 110.824 108.800 -0.532 0.000 2.168 144 G HA2 -0.299 3.661 3.960 0.000 0.000 0.263 144 G HA3 -0.299 3.661 3.960 0.000 0.000 0.263 144 G C 0.502 175.231 174.900 -0.285 0.000 0.977 144 G CA 0.320 45.004 45.100 -0.694 0.000 0.659 144 G HN 0.715 nan 8.290 nan 0.000 0.533 145 Q N -0.912 118.819 119.800 -0.114 0.000 2.144 145 Q HA 0.614 4.954 4.340 0.000 0.000 0.305 145 Q C 1.928 177.993 176.000 0.109 0.000 0.876 145 Q CA 0.257 56.074 55.803 0.024 0.000 1.130 145 Q CB 0.853 29.646 28.738 0.093 0.000 1.267 145 Q HN 0.544 nan 8.270 nan 0.000 0.433 146 A N 1.977 124.872 122.820 0.125 0.000 1.917 146 A HA -0.284 4.037 4.320 0.000 0.000 0.219 146 A C 1.934 179.705 177.584 0.313 0.000 1.182 146 A CA 2.287 54.463 52.037 0.231 0.000 0.633 146 A CB -0.388 18.773 19.000 0.270 0.000 0.819 146 A HN 0.589 nan 8.150 nan 0.000 0.448 147 N N -1.449 117.416 118.700 0.276 0.000 2.142 147 N HA -0.195 4.545 4.740 0.000 0.000 0.186 147 N C 1.684 177.150 175.510 -0.073 0.000 1.023 147 N CA 1.905 54.936 53.050 -0.031 0.000 0.852 147 N CB -0.922 37.581 38.487 0.026 0.000 0.998 147 N HN 0.510 nan 8.380 nan 0.000 0.424 148 Y N 1.353 121.609 120.300 -0.074 0.000 2.163 148 Y HA 0.113 4.663 4.550 0.001 0.000 0.288 148 Y C 2.670 178.557 175.900 -0.022 0.000 1.136 148 Y CA 1.404 59.469 58.100 -0.058 0.000 1.147 148 Y CB -0.794 37.650 38.460 -0.027 0.000 0.987 148 Y HN 0.181 nan 8.280 nan 0.000 0.509 149 A N 0.443 123.283 122.820 0.033 0.000 1.883 149 A HA -0.164 4.156 4.320 0.000 0.000 0.217 149 A C 2.476 180.052 177.584 -0.014 0.000 1.186 149 A CA 2.337 54.368 52.037 -0.010 0.000 0.624 149 A CB -1.560 17.480 19.000 0.066 0.000 0.822 149 A HN 0.572 nan 8.150 nan 0.000 0.444 150 A N 0.217 123.039 122.820 0.003 0.000 1.902 150 A HA 0.062 4.382 4.320 0.000 0.000 0.217 150 A C 1.939 179.463 177.584 -0.101 0.000 1.181 150 A CA 1.608 53.643 52.037 -0.003 0.000 0.623 150 A CB -1.244 17.782 19.000 0.044 0.000 0.818 150 A HN 1.017 nan 8.150 nan 0.000 0.443 154 G N 0.255 109.018 108.800 -0.060 0.000 2.403 154 G HA2 0.098 4.059 3.960 0.000 0.000 0.216 154 G HA3 0.098 4.059 3.960 0.000 0.000 0.216 154 G C 1.407 176.257 174.900 -0.082 0.000 1.154 154 G CA 1.648 46.711 45.100 -0.062 0.000 0.784 154 G HN 0.493 nan 8.290 nan 0.000 0.538 155 V N 0.625 120.476 119.914 -0.105 0.000 2.343 155 V HA -0.167 3.953 4.120 0.000 0.000 0.247 155 V C 3.016 179.026 176.094 -0.140 0.000 1.051 155 V CA 1.411 63.653 62.300 -0.097 0.000 1.036 155 V CB -0.311 31.454 31.823 -0.097 0.000 0.654 155 V HN 0.241 nan 8.190 nan 0.000 0.451 156 V N 0.944 120.714 119.914 -0.240 0.000 2.332 156 V HA -0.215 3.905 4.120 0.000 0.000 0.248 156 V C 2.627 178.621 176.094 -0.166 0.000 1.055 156 V CA 2.274 64.396 62.300 -0.298 0.000 1.038 156 V CB -1.378 30.091 31.823 -0.590 0.000 0.651 156 V HN 0.621 nan 8.190 nan 0.000 0.450 157 G N -0.432 108.297 108.800 -0.118 0.000 2.432 157 G HA2 -0.228 3.732 3.960 0.000 0.000 0.219 157 G HA3 -0.228 3.732 3.960 0.000 0.000 0.219 157 G C 1.558 176.430 174.900 -0.046 0.000 1.135 157 G CA 1.052 46.115 45.100 -0.062 0.000 0.767 157 G HN 0.453 nan 8.290 nan 0.000 0.550 158 L N 0.767 121.962 121.223 -0.046 0.000 2.027 158 L HA 0.068 4.408 4.340 0.000 0.000 0.206 158 L C 2.819 179.680 176.870 -0.015 0.000 1.074 158 L CA 2.493 57.326 54.840 -0.012 0.000 0.745 158 L CB -1.039 41.026 42.059 0.011 0.000 0.898 158 L HN 0.130 nan 8.230 nan 0.000 0.433 159 T N 0.012 114.540 114.554 -0.043 0.000 2.720 159 T HA -0.185 4.165 4.350 0.000 0.000 0.268 159 T C 1.979 176.655 174.700 -0.040 0.000 1.037 159 T CA 1.766 63.838 62.100 -0.047 0.000 1.144 159 T CB -0.187 68.635 68.868 -0.077 0.000 0.864 159 T HN 0.377 nan 8.240 nan 0.000 0.444 160 R N 0.438 120.911 120.500 -0.046 0.000 2.081 160 R HA -0.056 4.285 4.340 0.000 0.000 0.235 160 R C 2.735 179.024 176.300 -0.018 0.000 1.131 160 R CA 1.610 57.690 56.100 -0.034 0.000 0.960 160 R CB -0.801 29.480 30.300 -0.033 0.000 0.856 160 R HN 0.331 nan 8.270 nan 0.000 0.436 161 T N 1.715 116.263 114.554 -0.010 0.000 2.708 161 T HA -0.096 4.254 4.350 0.000 0.000 0.266 161 T C 1.814 176.522 174.700 0.014 0.000 1.037 161 T CA 0.979 63.081 62.100 0.004 0.000 1.146 161 T CB -0.173 68.701 68.868 0.010 0.000 0.865 161 T HN -0.015 nan 8.240 nan 0.000 0.435 162 L N 1.293 122.525 121.223 0.015 0.000 2.042 162 L HA -0.030 4.310 4.340 0.000 0.000 0.210 162 L C 2.813 179.693 176.870 0.018 0.000 1.076 162 L CA 1.697 56.548 54.840 0.019 0.000 0.749 162 L CB -1.229 40.833 42.059 0.006 0.000 0.893 162 L HN 0.251 nan 8.230 nan 0.000 0.432 163 A N -0.909 121.910 122.820 -0.001 0.000 1.908 163 A HA -0.187 4.133 4.320 0.000 0.000 0.218 163 A C 2.327 179.909 177.584 -0.003 0.000 1.181 163 A CA 1.727 53.758 52.037 -0.009 0.000 0.627 163 A CB -0.774 18.207 19.000 -0.031 0.000 0.818 163 A HN 0.401 nan 8.150 nan 0.000 0.445 164 L N -0.890 120.332 121.223 -0.001 0.000 2.056 164 L HA -0.184 4.157 4.340 0.000 0.000 0.207 164 L C 2.546 179.428 176.870 0.021 0.000 1.078 164 L CA 1.608 56.447 54.840 -0.001 0.000 0.749 164 L CB -0.491 41.567 42.059 -0.001 0.000 0.901 164 L HN 0.480 nan 8.230 nan 0.000 0.433 165 E N -0.240 119.990 120.200 0.049 0.000 2.216 165 E HA -0.086 4.265 4.350 0.000 0.000 0.192 165 E C 2.031 178.745 176.600 0.191 0.000 0.988 165 E CA 0.720 57.180 56.400 0.100 0.000 0.834 165 E CB 0.168 29.924 29.700 0.095 0.000 0.772 165 E HN 0.485 nan 8.360 nan 0.000 0.479 166 L N -0.191 121.132 121.223 0.168 0.000 2.616 166 L HA 0.191 4.531 4.340 0.000 0.000 0.229 166 L C 2.265 179.252 176.870 0.195 0.000 1.110 166 L CA 0.018 55.030 54.840 0.288 0.000 0.884 166 L CB 0.082 42.236 42.059 0.159 0.000 1.115 166 L HN 0.151 nan 8.230 nan 0.000 0.481 167 G N 1.808 110.643 108.800 0.058 0.000 2.476 167 G HA2 -0.297 3.663 3.960 0.000 0.000 0.218 167 G HA3 -0.297 3.663 3.960 0.000 0.000 0.218 167 G C 1.637 176.497 174.900 -0.067 0.000 1.164 167 G CA 0.958 46.052 45.100 -0.011 0.000 0.768 167 G HN 0.495 nan 8.290 nan 0.000 0.560 168 R N -0.697 119.682 120.500 -0.201 0.000 2.241 168 R HA -0.045 4.295 4.340 0.000 0.000 0.224 168 R C 1.601 177.632 176.300 -0.449 0.000 1.101 168 R CA 1.135 56.999 56.100 -0.394 0.000 0.995 168 R CB -0.477 29.449 30.300 -0.624 0.000 0.870 168 R HN 0.564 nan 8.270 nan 0.000 0.463 169 W N 0.659 121.952 121.300 -0.011 0.000 3.316 169 W HA 0.381 5.041 4.660 0.001 0.000 0.327 169 W C 0.872 177.385 176.519 -0.011 0.000 1.232 169 W CA 0.103 57.441 57.345 -0.012 0.000 1.805 169 W CB 0.534 29.984 29.460 -0.017 0.000 1.090 169 W HN 0.332 nan 8.180 nan 0.000 0.654 170 G N 1.260 110.136 108.800 0.127 0.000 2.143 170 G HA2 -0.325 3.635 3.960 0.000 0.000 0.248 170 G HA3 -0.325 3.635 3.960 0.000 0.000 0.248 170 G C -0.086 174.863 174.900 0.082 0.000 0.991 170 G CA -0.216 44.935 45.100 0.085 0.000 0.689 170 G HN 0.279 nan 8.290 nan 0.000 0.522 171 I N 1.132 121.765 120.570 0.106 0.000 2.307 171 I HA 0.361 4.531 4.170 0.000 0.000 0.289 171 I C 0.858 176.996 176.117 0.034 0.000 1.021 171 I CA -0.759 60.582 61.300 0.068 0.000 1.224 171 I CB 0.889 38.939 38.000 0.082 0.000 1.376 171 I HN 0.034 nan 8.210 nan 0.000 0.470 172 R N 5.017 125.519 120.500 0.003 0.000 2.410 172 R HA 0.669 5.009 4.340 0.000 0.000 0.288 172 R C -1.001 175.284 176.300 -0.026 0.000 1.051 172 R CA -0.684 55.402 56.100 -0.023 0.000 1.021 172 R CB 1.756 32.029 30.300 -0.046 0.000 1.032 172 R HN 0.320 nan 8.270 nan 0.000 0.481 173 V N 3.116 123.010 119.914 -0.033 0.000 2.577 173 V HA 0.393 4.514 4.120 0.000 0.000 0.303 173 V C -0.541 175.526 176.094 -0.044 0.000 1.042 173 V CA -0.936 61.344 62.300 -0.033 0.000 0.872 173 V CB 1.701 33.509 31.823 -0.026 0.000 0.998 173 V HN 0.790 nan 8.190 nan 0.000 0.423 174 N N 1.678 120.351 118.700 -0.044 0.000 2.416 174 N HA 0.606 5.347 4.740 0.000 0.000 0.276 174 N C -1.016 174.463 175.510 -0.052 0.000 1.261 174 N CA -0.528 52.493 53.050 -0.047 0.000 0.790 174 N CB 2.715 41.177 38.487 -0.041 0.000 1.554 174 N HN 0.582 nan 8.380 nan 0.000 0.481 175 T N 1.036 115.547 114.554 -0.071 0.000 2.824 175 T HA 0.497 4.847 4.350 0.000 0.000 0.282 175 T C 0.161 174.803 174.700 -0.097 0.000 0.993 175 T CA -0.520 61.522 62.100 -0.098 0.000 0.967 175 T CB 1.154 69.921 68.868 -0.168 0.000 0.960 175 T HN 0.155 nan 8.240 nan 0.000 0.441 176 L N 2.275 123.462 121.223 -0.059 0.000 2.312 176 L HA 0.689 5.030 4.340 0.000 0.000 0.281 176 L C 0.386 177.202 176.870 -0.091 0.000 1.070 176 L CA -0.878 53.946 54.840 -0.026 0.000 0.805 176 L CB 1.115 43.218 42.059 0.073 0.000 1.174 176 L HN 0.759 nan 8.230 nan 0.000 0.434 177 A N 4.849 127.585 122.820 -0.141 0.000 2.938 177 A HA 0.518 4.838 4.320 0.000 0.000 0.344 177 A C -2.445 175.151 177.584 0.019 0.000 1.142 177 A CA -1.369 50.563 52.037 -0.176 0.000 0.841 177 A CB -0.173 18.435 19.000 -0.654 0.000 1.083 177 A HN 0.347 nan 8.150 nan 0.000 0.479 178 P HA 0.238 nan 4.420 nan 0.000 0.272 178 P C 0.649 178.044 177.300 0.158 0.000 1.223 178 P CA 0.471 63.637 63.100 0.110 0.000 0.784 178 P CB 1.421 33.166 31.700 0.074 0.000 0.923 179 G N 1.118 110.018 108.800 0.166 0.000 3.182 179 G HA2 0.233 4.193 3.960 0.000 0.000 0.167 179 G HA3 0.233 4.193 3.960 0.000 0.000 0.167 179 G C -1.019 174.009 174.900 0.214 0.000 1.537 179 G CA -0.303 44.921 45.100 0.207 0.000 1.046 179 G HN 0.453 nan 8.290 nan 0.000 0.580 180 F N 1.884 121.875 119.950 0.068 0.000 2.404 180 F HA 0.511 5.038 4.527 0.000 0.000 0.359 180 F C -0.537 175.283 175.800 0.032 0.000 1.134 180 F CA -1.816 56.211 58.000 0.044 0.000 1.160 180 F CB 0.259 39.280 39.000 0.035 0.000 1.186 180 F HN -0.112 nan 8.300 nan 0.000 0.526 181 I N 5.674 125.957 120.570 -0.479 0.000 2.406 181 I HA 0.257 4.428 4.170 0.000 0.000 0.290 181 I C -0.336 175.431 176.117 -0.584 0.000 0.999 181 I CA -0.680 60.355 61.300 -0.441 0.000 1.124 181 I CB 1.594 39.472 38.000 -0.202 0.000 1.289 181 I HN 0.513 nan 8.210 nan 0.000 0.441 182 E N 4.474 124.360 120.200 -0.525 0.000 2.035 182 E HA 0.248 4.598 4.350 0.000 0.000 0.271 182 E C -0.169 176.314 176.600 -0.196 0.000 0.953 182 E CA -0.374 55.804 56.400 -0.370 0.000 0.777 182 E CB 1.181 30.702 29.700 -0.299 0.000 1.104 182 E HN 0.645 nan 8.360 nan 0.000 0.408 183 T N 0.928 115.387 114.554 -0.159 0.000 2.856 183 T HA 0.263 4.613 4.350 0.000 0.000 0.292 183 T C 0.533 175.185 174.700 -0.080 0.000 0.980 183 T CA -0.916 61.118 62.100 -0.110 0.000 1.091 183 T CB 1.647 70.454 68.868 -0.102 0.000 0.936 183 T HN 0.392 nan 8.240 nan 0.000 0.503 187 A N 3.207 126.005 122.820 -0.037 0.000 2.521 187 A HA 0.483 4.803 4.320 0.000 0.000 0.237 187 A C 0.271 177.854 177.584 -0.001 0.000 1.087 187 A CA 0.241 52.266 52.037 -0.021 0.000 0.777 187 A CB 0.182 19.167 19.000 -0.025 0.000 1.035 187 A HN 0.542 nan 8.150 nan 0.000 0.510 188 K N 0.623 121.029 120.400 0.011 0.000 2.143 188 K HA 0.429 4.749 4.320 0.000 0.000 0.272 188 K C 0.026 176.650 176.600 0.039 0.000 1.001 188 K CA -0.480 55.828 56.287 0.036 0.000 0.915 188 K CB 1.209 33.729 32.500 0.033 0.000 1.047 188 K HN 0.650 nan 8.250 nan 0.000 0.458 189 V N 0.028 119.985 119.914 0.071 0.000 2.881 189 V HA 0.284 4.404 4.120 0.000 0.000 0.303 189 V C -1.778 174.326 176.094 0.017 0.000 1.070 189 V CA -1.686 60.640 62.300 0.043 0.000 1.074 189 V CB -0.119 31.737 31.823 0.055 0.000 1.012 189 V HN 0.643 nan 8.190 nan 0.000 0.482 190 P HA -0.034 nan 4.420 nan 0.000 0.269 190 P C 0.718 178.013 177.300 -0.010 0.000 1.205 190 P CA 0.500 63.598 63.100 -0.003 0.000 0.780 190 P CB 0.493 32.190 31.700 -0.005 0.000 0.858 191 E N 1.289 121.486 120.200 -0.004 0.000 2.160 191 E HA -0.257 4.093 4.350 0.000 0.000 0.195 191 E C 1.559 178.146 176.600 -0.021 0.000 0.991 191 E CA 1.164 57.559 56.400 -0.007 0.000 0.810 191 E CB -0.277 29.423 29.700 -0.000 0.000 0.742 191 E HN 0.142 nan 8.360 nan 0.000 0.466 192 K N 0.695 121.083 120.400 -0.019 0.000 2.148 192 K HA -0.023 4.297 4.320 0.000 0.000 0.204 192 K C 1.944 178.515 176.600 -0.049 0.000 1.050 192 K CA 0.961 57.234 56.287 -0.023 0.000 0.942 192 K CB -0.249 32.247 32.500 -0.007 0.000 0.724 192 K HN 0.121 nan 8.250 nan 0.000 0.446 193 V N 0.322 120.198 119.914 -0.064 0.000 2.307 193 V HA -0.173 3.948 4.120 0.000 0.000 0.245 193 V C 2.448 178.419 176.094 -0.206 0.000 1.045 193 V CA 1.940 64.172 62.300 -0.114 0.000 1.024 193 V CB -0.425 31.336 31.823 -0.103 0.000 0.651 193 V HN 0.333 nan 8.190 nan 0.000 0.449 194 R N 0.183 120.571 120.500 -0.187 0.000 2.083 194 R HA -0.221 4.120 4.340 0.000 0.000 0.237 194 R C 2.302 178.491 176.300 -0.185 0.000 1.137 194 R CA 2.173 58.124 56.100 -0.247 0.000 0.951 194 R CB -0.228 30.034 30.300 -0.064 0.000 0.851 194 R HN 0.664 nan 8.270 nan 0.000 0.434 195 E N -0.036 120.105 120.200 -0.099 0.000 2.077 195 E HA -0.230 4.120 4.350 0.000 0.000 0.193 195 E C 1.984 178.539 176.600 -0.075 0.000 0.989 195 E CA 1.235 57.597 56.400 -0.062 0.000 0.800 195 E CB -0.027 29.652 29.700 -0.035 0.000 0.746 195 E HN 0.120 nan 8.360 nan 0.000 0.452 196 K N 0.814 121.158 120.400 -0.094 0.000 2.148 196 K HA -0.044 4.276 4.320 0.000 0.000 0.204 196 K C 1.817 178.350 176.600 -0.113 0.000 1.050 196 K CA 1.049 57.286 56.287 -0.082 0.000 0.942 196 K CB -0.184 32.273 32.500 -0.071 0.000 0.724 196 K HN 0.139 nan 8.250 nan 0.000 0.446 197 A N 0.725 123.419 122.820 -0.210 0.000 1.841 197 A HA -0.112 4.208 4.320 0.000 0.000 0.214 197 A C 2.156 179.665 177.584 -0.125 0.000 1.195 197 A CA 1.575 53.452 52.037 -0.266 0.000 0.611 197 A CB -0.733 17.835 19.000 -0.720 0.000 0.835 197 A HN 0.257 nan 8.150 nan 0.000 0.443 198 I N -0.047 120.462 120.570 -0.102 0.000 2.208 198 I HA -0.325 3.845 4.170 0.000 0.000 0.245 198 I C 2.943 179.060 176.117 0.000 0.000 1.097 198 I CA 1.192 62.493 61.300 0.002 0.000 1.363 198 I CB -0.423 37.592 38.000 0.025 0.000 1.051 198 I HN 0.390 nan 8.210 nan 0.000 0.413 199 A N 0.601 123.409 122.820 -0.020 0.000 1.978 199 A HA -0.099 4.222 4.320 0.000 0.000 0.220 199 A C 2.289 179.869 177.584 -0.007 0.000 1.170 199 A CA 1.786 53.816 52.037 -0.011 0.000 0.636 199 A CB -0.553 18.437 19.000 -0.017 0.000 0.810 199 A HN 0.463 nan 8.150 nan 0.000 0.448 200 A N -1.042 121.770 122.820 -0.013 0.000 2.307 200 A HA 0.354 4.674 4.320 0.000 0.000 0.218 200 A C 0.680 178.268 177.584 0.008 0.000 1.228 200 A CA 0.613 52.646 52.037 -0.006 0.000 0.857 200 A CB -0.291 18.701 19.000 -0.013 0.000 0.897 200 A HN 0.247 nan 8.150 nan 0.000 0.495 201 T N 1.390 115.956 114.554 0.020 0.000 2.801 201 T HA 0.353 4.703 4.350 0.000 0.000 0.306 201 T C -2.057 172.661 174.700 0.030 0.000 1.020 201 T CA -1.090 61.033 62.100 0.038 0.000 0.948 201 T CB 1.565 70.475 68.868 0.071 0.000 0.962 201 T HN -0.004 nan 8.240 nan 0.000 0.465 202 P HA -0.092 nan 4.420 nan 0.000 0.216 202 P C 1.365 178.678 177.300 0.021 0.000 1.154 202 P CA 0.986 64.095 63.100 0.015 0.000 0.865 202 P CB 0.102 31.807 31.700 0.008 0.000 0.789 203 L N -2.551 118.690 121.223 0.029 0.000 2.551 203 L HA 0.042 4.382 4.340 0.000 0.000 0.228 203 L C 1.426 178.317 176.870 0.035 0.000 1.153 203 L CA 0.814 55.672 54.840 0.031 0.000 0.851 203 L CB -1.259 40.822 42.059 0.037 0.000 0.959 203 L HN 0.168 nan 8.230 nan 0.000 0.451 204 G N 1.617 110.441 108.800 0.039 0.000 2.225 204 G HA2 -0.309 3.651 3.960 0.000 0.000 0.267 204 G HA3 -0.309 3.651 3.960 0.000 0.000 0.267 204 G C 0.265 175.198 174.900 0.054 0.000 1.024 204 G CA 0.826 45.950 45.100 0.040 0.000 0.784 204 G HN 0.612 nan 8.290 nan 0.000 0.507 205 R N -2.243 118.302 120.500 0.075 0.000 2.747 205 R HA 0.812 5.152 4.340 0.000 0.000 0.272 205 R C -0.069 176.314 176.300 0.139 0.000 1.032 205 R CA -0.514 55.642 56.100 0.093 0.000 0.896 205 R CB 0.315 30.651 30.300 0.061 0.000 1.253 205 R HN 1.109 nan 8.270 nan 0.000 0.461 206 A N 0.526 123.434 122.820 0.147 0.000 2.287 206 A HA 0.683 5.003 4.320 0.000 0.000 0.273 206 A C 0.313 177.894 177.584 -0.005 0.000 1.091 206 A CA -0.021 52.083 52.037 0.112 0.000 0.817 206 A CB 0.572 19.546 19.000 -0.043 0.000 1.069 206 A HN 0.816 nan 8.150 nan 0.000 0.492 207 G N -0.156 108.601 108.800 -0.071 0.000 2.504 207 G HA2 0.533 4.493 3.960 0.000 0.000 0.288 207 G HA3 0.533 4.493 3.960 0.000 0.000 0.288 207 G C -0.467 174.378 174.900 -0.091 0.000 1.182 207 G CA -0.655 44.417 45.100 -0.047 0.000 0.894 207 G HN 0.716 nan 8.290 nan 0.000 0.521 208 K N 1.543 121.916 120.400 -0.045 0.000 2.203 208 K HA 0.320 4.641 4.320 0.000 0.000 0.251 208 K C -1.595 174.977 176.600 -0.047 0.000 0.944 208 K CA -1.836 54.420 56.287 -0.052 0.000 0.829 208 K CB 2.956 35.446 32.500 -0.017 0.000 1.125 208 K HN 0.172 nan 8.250 nan 0.000 0.430 209 P HA -0.236 nan 4.420 nan 0.000 0.216 209 P C 1.264 178.527 177.300 -0.061 0.000 1.150 209 P CA 1.272 64.314 63.100 -0.096 0.000 0.843 209 P CB 0.262 31.887 31.700 -0.125 0.000 0.787 210 L N -0.032 121.175 121.223 -0.025 0.000 2.079 210 L HA -0.172 4.168 4.340 0.000 0.000 0.210 210 L C 2.436 179.368 176.870 0.103 0.000 1.081 210 L CA 1.818 56.658 54.840 0.000 0.000 0.752 210 L CB -0.547 41.539 42.059 0.046 0.000 0.896 210 L HN 0.007 nan 8.230 nan 0.000 0.433 211 E N -0.966 119.311 120.200 0.129 0.000 2.110 211 E HA -0.208 4.143 4.350 0.000 0.000 0.193 211 E C 2.117 178.815 176.600 0.163 0.000 0.988 211 E CA 1.299 57.807 56.400 0.180 0.000 0.804 211 E CB -0.011 29.751 29.700 0.103 0.000 0.745 211 E HN 0.366 nan 8.360 nan 0.000 0.458 212 V N 1.173 121.140 119.914 0.089 0.000 2.548 212 V HA -0.182 3.938 4.120 0.000 0.000 0.249 212 V C 2.259 178.430 176.094 0.130 0.000 1.055 212 V CA 1.521 63.876 62.300 0.093 0.000 1.065 212 V CB -0.486 31.345 31.823 0.013 0.000 0.681 212 V HN 0.292 nan 8.190 nan 0.000 0.462 213 A N -0.948 121.912 122.820 0.068 0.000 1.902 213 A HA -0.234 4.086 4.320 0.000 0.000 0.217 213 A C 2.085 179.748 177.584 0.133 0.000 1.181 213 A CA 1.786 53.852 52.037 0.050 0.000 0.623 213 A CB -0.772 18.169 19.000 -0.098 0.000 0.818 213 A HN 0.569 nan 8.150 nan 0.000 0.443 214 Y N -0.204 120.193 120.300 0.161 0.000 2.224 214 Y HA -0.139 4.411 4.550 0.000 0.000 0.289 214 Y C 2.891 178.914 175.900 0.205 0.000 1.146 214 Y CA 0.942 59.144 58.100 0.169 0.000 1.182 214 Y CB -0.173 38.348 38.460 0.101 0.000 0.983 214 Y HN 0.367 nan 8.280 nan 0.000 0.524 215 A N -0.053 122.972 122.820 0.341 0.000 1.933 215 A HA -0.177 4.143 4.320 0.000 0.000 0.218 215 A C 2.366 180.146 177.584 0.328 0.000 1.175 215 A CA 1.722 53.945 52.037 0.310 0.000 0.628 215 A CB -1.127 18.012 19.000 0.232 0.000 0.814 215 A HN 0.426 nan 8.150 nan 0.000 0.444 216 A N -0.456 122.548 122.820 0.307 0.000 1.898 216 A HA 0.010 4.331 4.320 0.000 0.000 0.216 216 A C 2.174 179.979 177.584 0.367 0.000 1.181 216 A CA 1.307 53.533 52.037 0.315 0.000 0.620 216 A CB -0.562 18.634 19.000 0.326 0.000 0.819 216 A HN 0.506 nan 8.150 nan 0.000 0.442 217 L N -1.531 119.934 121.223 0.404 0.000 2.012 217 L HA -0.189 4.151 4.340 0.000 0.000 0.210 217 L C 2.455 179.419 176.870 0.156 0.000 1.073 217 L CA 2.354 57.308 54.840 0.189 0.000 0.748 217 L CB -0.457 41.735 42.059 0.221 0.000 0.891 217 L HN 0.499 nan 8.230 nan 0.000 0.431 218 F N 0.677 120.696 119.950 0.115 0.000 2.069 218 F HA -0.263 4.265 4.527 0.000 0.000 0.298 218 F C 2.194 178.028 175.800 0.057 0.000 1.113 218 F CA 1.760 59.810 58.000 0.083 0.000 1.214 218 F CB -0.481 38.581 39.000 0.103 0.000 0.978 218 F HN -0.029 nan 8.300 nan 0.000 0.474 219 L N -0.407 120.753 121.223 -0.105 0.000 2.201 219 L HA -0.155 4.185 4.340 0.000 0.000 0.212 219 L C 2.424 179.202 176.870 -0.153 0.000 1.105 219 L CA 0.884 55.589 54.840 -0.224 0.000 0.775 219 L CB -0.516 41.519 42.059 -0.039 0.000 0.913 219 L HN 0.298 nan 8.230 nan 0.000 0.440 220 L N -0.822 120.356 121.223 -0.074 0.000 2.307 220 L HA 0.050 4.390 4.340 0.000 0.000 0.211 220 L C 1.732 178.525 176.870 -0.127 0.000 1.099 220 L CA 0.061 54.855 54.840 -0.077 0.000 0.816 220 L CB 0.236 42.275 42.059 -0.033 0.000 0.952 220 L HN 0.288 nan 8.230 nan 0.000 0.455 221 S N -1.416 114.196 115.700 -0.147 0.000 2.624 221 S HA 0.016 4.486 4.470 0.000 0.000 0.263 221 S C 0.639 175.175 174.600 -0.107 0.000 1.287 221 S CA -0.462 57.665 58.200 -0.121 0.000 0.990 221 S CB 0.615 63.769 63.200 -0.077 0.000 0.950 221 S HN 0.173 nan 8.310 nan 0.000 0.561 222 D N 0.537 120.898 120.400 -0.065 0.000 2.378 222 D HA -0.009 4.631 4.640 0.000 0.000 0.227 222 D C 1.293 177.574 176.300 -0.032 0.000 1.012 222 D CA 0.598 54.572 54.000 -0.044 0.000 0.905 222 D CB -0.138 40.650 40.800 -0.021 0.000 0.895 222 D HN 0.721 nan 8.370 nan 0.000 0.532 223 E N 0.106 120.289 120.200 -0.029 0.000 2.274 223 E HA -0.067 4.283 4.350 0.000 0.000 0.194 223 E C 1.340 177.916 176.600 -0.041 0.000 0.996 223 E CA 0.595 57.019 56.400 0.040 0.000 0.840 223 E CB 0.140 29.947 29.700 0.178 0.000 0.772 223 E HN 0.143 nan 8.360 nan 0.000 0.491 224 S N -0.151 115.377 115.700 -0.287 0.000 2.574 224 S HA 0.073 4.543 4.470 0.000 0.000 0.242 224 S C 1.560 176.069 174.600 -0.151 0.000 0.982 224 S CA 0.025 57.976 58.200 -0.415 0.000 0.977 224 S CB 0.294 62.949 63.200 -0.908 0.000 0.814 224 S HN 0.140 nan 8.310 nan 0.000 0.464 225 S N 0.905 116.578 115.700 -0.045 0.000 2.423 225 S HA -0.126 4.344 4.470 0.000 0.000 0.238 225 S C 0.864 175.542 174.600 0.129 0.000 1.028 225 S CA 0.786 59.002 58.200 0.028 0.000 1.000 225 S CB -0.753 62.475 63.200 0.046 0.000 0.797 225 S HN 0.587 nan 8.310 nan 0.000 0.487 226 F N 1.531 121.456 119.950 -0.042 0.000 2.647 226 F HA 0.548 5.076 4.527 0.000 0.000 0.300 226 F C -0.108 175.681 175.800 -0.017 0.000 1.106 226 F CA -1.751 56.237 58.000 -0.020 0.000 1.313 226 F CB 0.173 39.173 39.000 -0.001 0.000 1.007 226 F HN 0.057 nan 8.300 nan 0.000 0.536 227 I N 0.437 120.965 120.570 -0.070 0.000 2.362 227 I HA 0.359 4.530 4.170 0.000 0.000 0.289 227 I C -0.067 175.973 176.117 -0.129 0.000 0.994 227 I CA -0.352 60.881 61.300 -0.113 0.000 1.158 227 I CB 1.828 39.790 38.000 -0.062 0.000 1.315 227 I HN -0.142 nan 8.210 nan 0.000 0.451 228 T N 3.251 117.723 114.554 -0.137 0.000 2.942 228 T HA 0.526 4.877 4.350 0.000 0.000 0.327 228 T C 0.264 174.913 174.700 -0.085 0.000 1.360 228 T CA 0.301 62.339 62.100 -0.105 0.000 1.055 228 T CB 1.488 70.290 68.868 -0.110 0.000 1.261 228 T HN 0.981 nan 8.240 nan 0.000 0.485 229 G N 2.670 111.433 108.800 -0.063 0.000 2.160 229 G HA2 -0.169 3.791 3.960 0.000 0.000 0.251 229 G HA3 -0.169 3.791 3.960 0.000 0.000 0.251 229 G C -0.110 174.764 174.900 -0.043 0.000 1.008 229 G CA 0.245 45.313 45.100 -0.052 0.000 0.724 229 G HN 0.704 nan 8.290 nan 0.000 0.514 230 Q N -0.796 118.982 119.800 -0.037 0.000 2.226 230 Q HA 0.668 5.008 4.340 0.000 0.000 0.256 230 Q C 0.039 176.019 176.000 -0.033 0.000 0.962 230 Q CA -0.736 55.060 55.803 -0.011 0.000 0.887 230 Q CB 2.263 31.014 28.738 0.020 0.000 1.282 230 Q HN 0.290 nan 8.270 nan 0.000 0.449 231 V N 2.869 122.769 119.914 -0.023 0.000 2.313 231 V HA 0.236 4.356 4.120 0.000 0.000 0.278 231 V C -0.621 175.438 176.094 -0.059 0.000 1.017 231 V CA -0.734 61.493 62.300 -0.122 0.000 0.823 231 V CB 1.293 33.005 31.823 -0.185 0.000 1.010 231 V HN 0.516 nan 8.190 nan 0.000 0.443 232 L N 6.418 127.605 121.223 -0.059 0.000 2.262 232 L HA 0.607 4.948 4.340 0.000 0.000 0.288 232 L C -0.691 176.188 176.870 0.014 0.000 1.035 232 L CA 0.169 55.050 54.840 0.069 0.000 0.820 232 L CB 0.524 42.659 42.059 0.127 0.000 1.204 232 L HN 0.415 nan 8.230 nan 0.000 0.424 233 F N 4.866 124.879 119.950 0.106 0.000 2.420 233 F HA 0.378 4.905 4.527 0.000 0.000 0.352 233 F C 0.462 176.317 175.800 0.093 0.000 1.108 233 F CA -0.274 57.790 58.000 0.106 0.000 1.162 233 F CB 1.156 40.217 39.000 0.101 0.000 1.118 233 F HN 0.115 nan 8.300 nan 0.000 0.510 234 V N 3.463 123.524 119.914 0.245 0.000 2.271 234 V HA 0.192 4.312 4.120 0.000 0.000 0.259 234 V C -0.497 175.701 176.094 0.174 0.000 1.030 234 V CA -0.506 61.899 62.300 0.176 0.000 0.957 234 V CB 0.307 32.210 31.823 0.134 0.000 1.186 234 V HN 0.801 nan 8.190 nan 0.000 0.471 235 D N 0.966 121.483 120.400 0.195 0.000 2.556 235 D HA 0.185 4.826 4.640 0.000 0.000 0.237 235 D C 1.345 177.722 176.300 0.129 0.000 1.296 235 D CA 0.276 54.382 54.000 0.177 0.000 0.807 235 D CB 0.553 41.490 40.800 0.228 0.000 1.084 235 D HN 0.547 nan 8.370 nan 0.000 0.510 236 G N 0.400 109.262 108.800 0.104 0.000 2.203 236 G HA2 -0.070 3.890 3.960 0.000 0.000 0.263 236 G HA3 -0.070 3.890 3.960 0.000 0.000 0.263 236 G C 1.251 176.183 174.900 0.053 0.000 1.012 236 G CA 0.693 45.837 45.100 0.074 0.000 0.749 236 G HN 1.454 nan 8.290 nan 0.000 0.512 237 G N -0.904 107.922 108.800 0.044 0.000 2.176 237 G HA2 -0.207 3.753 3.960 0.000 0.000 0.253 237 G HA3 -0.207 3.753 3.960 0.000 0.000 0.253 237 G C 1.126 176.022 174.900 -0.007 0.000 0.979 237 G CA 1.323 46.425 45.100 0.004 0.000 0.641 237 G HN 1.646 nan 8.290 nan 0.000 0.530 238 R N 0.787 121.302 120.500 0.025 0.000 2.159 238 R HA 0.000 4.341 4.340 0.000 0.000 0.237 238 R C 2.071 178.362 176.300 -0.015 0.000 1.131 238 R CA 2.588 58.702 56.100 0.024 0.000 0.982 238 R CB -0.816 29.526 30.300 0.071 0.000 0.868 238 R HN 0.348 nan 8.270 nan 0.000 0.453 239 T N -0.505 114.010 114.554 -0.065 0.000 3.122 239 T HA 0.278 4.628 4.350 0.000 0.000 0.250 239 T C 1.280 175.862 174.700 -0.196 0.000 1.067 239 T CA -0.051 61.958 62.100 -0.152 0.000 0.966 239 T CB -0.167 68.528 68.868 -0.288 0.000 1.002 239 T HN 0.225 nan 8.240 nan 0.000 0.542 240 I N 0.033 120.520 120.570 -0.137 0.000 2.394 240 I HA 0.091 4.261 4.170 0.000 0.000 0.251 240 I C 2.134 178.199 176.117 -0.086 0.000 1.136 240 I CA 1.289 62.518 61.300 -0.118 0.000 1.425 240 I CB 0.083 38.038 38.000 -0.075 0.000 1.079 240 I HN 0.377 nan 8.210 nan 0.000 0.425 241 G N -0.572 108.188 108.800 -0.066 0.000 4.162 241 G HA2 0.567 4.527 3.960 0.000 0.000 0.252 241 G HA3 0.567 4.527 3.960 0.000 0.000 0.252 241 G C 0.334 175.212 174.900 -0.036 0.000 1.064 241 G CA 0.389 45.461 45.100 -0.047 0.000 0.850 241 G HN 0.460 nan 8.290 nan 0.000 0.454 242 A N 0.000 122.797 122.820 -0.038 0.000 2.254 242 A HA 0.000 4.320 4.320 0.000 0.000 0.244 242 A CA 0.000 52.022 52.037 -0.024 0.000 0.836 242 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 242 A HN 0.000 nan 8.150 nan 0.000 0.486