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_A 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 0.000 176.250 176.300 -0.083 0.000 0.893 2 R CA 0.000 56.075 56.100 -0.042 0.000 0.921 2 R CB 0.000 30.278 30.300 -0.036 0.000 0.687 3 L N 1.972 123.134 121.223 -0.102 0.000 3.218 3 L HA 0.363 4.751 4.340 0.080 0.000 0.279 3 L C 0.280 177.114 176.870 -0.060 0.000 1.287 3 L CA -0.248 54.522 54.840 -0.116 0.000 1.024 3 L CB 0.662 42.594 42.059 -0.210 0.000 1.409 3 L HN -0.082 nan 8.230 nan 0.000 0.580 4 K N 1.474 121.850 120.400 -0.039 0.000 2.466 4 K HA -0.116 4.252 4.320 0.080 0.000 0.278 4 K C 0.139 176.728 176.600 -0.019 0.000 1.048 4 K CA 0.617 56.891 56.287 -0.021 0.000 1.088 4 K CB 0.216 32.707 32.500 -0.015 0.000 0.884 4 K HN 0.171 nan 8.250 nan 0.000 0.478 5 D N 1.731 122.124 120.400 -0.012 0.000 3.059 5 D HA -0.178 4.510 4.640 0.080 0.000 0.213 5 D C -0.725 175.567 176.300 -0.013 0.000 1.144 5 D CA 1.154 55.147 54.000 -0.011 0.000 0.975 5 D CB -0.282 40.510 40.800 -0.013 0.000 1.125 5 D HN 0.538 nan 8.370 nan 0.000 0.412 6 K N 0.339 120.729 120.400 -0.016 0.000 2.322 6 K HA 0.530 4.898 4.320 0.080 0.000 0.283 6 K C 0.279 176.881 176.600 0.003 0.000 1.042 6 K CA -0.059 56.219 56.287 -0.015 0.000 0.958 6 K CB 1.240 33.720 32.500 -0.034 0.000 0.984 6 K HN 0.143 nan 8.250 nan 0.000 0.473 7 A N 3.471 126.293 122.820 0.003 0.000 2.279 7 A HA 0.437 4.804 4.320 0.080 0.000 0.306 7 A C -0.333 177.264 177.584 0.022 0.000 1.300 7 A CA -0.588 51.456 52.037 0.011 0.000 0.925 7 A CB 0.287 19.284 19.000 -0.006 0.000 1.152 7 A HN 0.378 nan 8.150 nan 0.000 0.544 8 V N 3.630 123.572 119.914 0.046 0.000 2.735 8 V HA 0.523 4.690 4.120 0.080 0.000 0.310 8 V C -0.319 175.789 176.094 0.024 0.000 1.061 8 V CA -0.609 61.730 62.300 0.064 0.000 0.913 8 V CB 1.845 33.772 31.823 0.174 0.000 1.005 8 V HN 0.860 nan 8.190 nan 0.000 0.428 9 L N 5.073 126.279 121.223 -0.028 0.000 2.346 9 L HA 0.725 5.113 4.340 0.080 0.000 0.276 9 L C -1.229 175.595 176.870 -0.076 0.000 1.006 9 L CA -0.386 54.392 54.840 -0.102 0.000 0.817 9 L CB 1.432 43.332 42.059 -0.265 0.000 1.272 9 L HN 0.596 nan 8.230 nan 0.000 0.421 10 I N 3.701 124.222 120.570 -0.082 0.000 2.466 10 I HA 0.350 4.568 4.170 0.080 0.000 0.289 10 I C 0.081 176.174 176.117 -0.041 0.000 1.026 10 I CA -0.529 60.722 61.300 -0.082 0.000 1.078 10 I CB 2.306 40.232 38.000 -0.124 0.000 1.249 10 I HN 0.615 nan 8.210 nan 0.000 0.429 11 T N 0.924 115.481 114.554 0.004 0.000 2.934 11 T HA 0.536 4.934 4.350 0.080 0.000 0.283 11 T C 1.011 175.717 174.700 0.010 0.000 1.005 11 T CA 0.068 62.194 62.100 0.045 0.000 1.041 11 T CB 1.625 70.607 68.868 0.190 0.000 1.042 11 T HN 1.066 nan 8.240 nan 0.000 0.505 12 G N 0.327 109.098 108.800 -0.048 0.000 2.283 12 G HA2 -0.124 3.884 3.960 0.080 0.000 0.280 12 G HA3 -0.124 3.884 3.960 0.080 0.000 0.280 12 G C 0.901 175.629 174.900 -0.287 0.000 1.029 12 G CA 0.197 45.175 45.100 -0.203 0.000 0.840 12 G HN 1.527 nan 8.290 nan 0.000 0.505 13 A N -0.892 121.837 122.820 -0.152 0.000 2.209 13 A HA 0.531 4.899 4.320 0.080 0.000 0.212 13 A C 2.567 180.071 177.584 -0.135 0.000 1.158 13 A CA 1.708 53.663 52.037 -0.136 0.000 0.742 13 A CB -0.297 18.652 19.000 -0.085 0.000 0.790 13 A HN 1.717 nan 8.150 nan 0.000 0.472 14 A N -0.172 122.577 122.820 -0.118 0.000 1.970 14 A HA 0.154 4.522 4.320 0.080 0.000 0.216 14 A C 1.216 178.865 177.584 0.109 0.000 1.170 14 A CA 1.008 53.072 52.037 0.045 0.000 0.645 14 A CB -0.371 18.748 19.000 0.197 0.000 0.816 14 A HN 0.736 nan 8.150 nan 0.000 0.447 15 H N -3.757 115.262 119.070 -0.085 0.000 2.824 15 H HA 0.572 5.176 4.556 0.080 0.000 0.345 15 H C 1.399 176.640 175.328 -0.144 0.000 1.252 15 H CA -0.774 55.214 56.048 -0.101 0.000 1.246 15 H CB -0.308 29.400 29.762 -0.089 0.000 1.908 15 H HN 0.308 nan 8.280 nan 0.000 0.601 16 G N 0.457 109.247 108.800 -0.017 0.000 2.808 16 G HA2 -0.410 3.598 3.960 0.080 0.000 0.470 16 G HA3 -0.410 3.598 3.960 0.080 0.000 0.470 16 G C 1.419 176.177 174.900 -0.236 0.000 1.041 16 G CA 2.095 47.120 45.100 -0.126 0.000 0.839 16 G HN 0.687 nan 8.290 nan 0.000 0.825 17 I N 1.438 121.797 120.570 -0.352 0.000 2.208 17 I HA -0.118 4.100 4.170 0.080 0.000 0.245 17 I C 3.108 178.823 176.117 -0.669 0.000 1.097 17 I CA 1.623 62.605 61.300 -0.531 0.000 1.363 17 I CB -0.803 36.756 38.000 -0.735 0.000 1.051 17 I HN 0.495 nan 8.210 nan 0.000 0.413 18 G N 0.766 109.157 108.800 -0.682 0.000 2.418 18 G HA2 -0.294 3.713 3.960 0.080 0.000 0.217 18 G HA3 -0.294 3.713 3.960 0.080 0.000 0.217 18 G C 1.738 176.492 174.900 -0.243 0.000 1.158 18 G CA 0.833 45.697 45.100 -0.392 0.000 0.771 18 G HN 0.214 nan 8.290 nan 0.000 0.545 19 R N 1.248 121.612 120.500 -0.227 0.000 2.081 19 R HA 0.132 4.519 4.340 0.080 0.000 0.235 19 R C 2.665 178.879 176.300 -0.144 0.000 1.131 19 R CA 1.866 57.877 56.100 -0.148 0.000 0.960 19 R CB -0.910 29.328 30.300 -0.103 0.000 0.856 19 R HN 0.227 nan 8.270 nan 0.000 0.436 20 A N -0.782 121.936 122.820 -0.170 0.000 1.930 20 A HA -0.102 4.266 4.320 0.080 0.000 0.217 20 A C 2.185 179.672 177.584 -0.163 0.000 1.175 20 A CA 1.956 53.904 52.037 -0.148 0.000 0.627 20 A CB -0.950 17.959 19.000 -0.152 0.000 0.815 20 A HN 0.475 nan 8.150 nan 0.000 0.443 21 T N 0.218 114.640 114.554 -0.219 0.000 2.777 21 T HA -0.071 4.327 4.350 0.080 0.000 0.266 21 T C 1.841 176.305 174.700 -0.393 0.000 1.040 21 T CA 1.138 63.039 62.100 -0.332 0.000 1.141 21 T CB -0.341 68.315 68.868 -0.354 0.000 0.868 21 T HN 0.344 nan 8.240 nan 0.000 0.444 22 L N 0.824 121.888 121.223 -0.266 0.000 2.012 22 L HA -0.192 4.196 4.340 0.080 0.000 0.210 22 L C 2.610 179.454 176.870 -0.042 0.000 1.073 22 L CA 1.904 56.651 54.840 -0.155 0.000 0.748 22 L CB -0.396 41.598 42.059 -0.109 0.000 0.891 22 L HN 0.392 nan 8.230 nan 0.000 0.431 23 E N -0.364 119.806 120.200 -0.049 0.000 2.051 23 E HA -0.274 4.124 4.350 0.080 0.000 0.192 23 E C 2.229 178.847 176.600 0.029 0.000 0.991 23 E CA 1.118 57.511 56.400 -0.012 0.000 0.799 23 E CB -0.102 29.578 29.700 -0.034 0.000 0.748 23 E HN 0.438 nan 8.360 nan 0.000 0.449 24 L N 0.139 121.381 121.223 0.031 0.000 2.017 24 L HA -0.168 4.220 4.340 0.080 0.000 0.208 24 L C 2.092 179.101 176.870 0.233 0.000 1.073 24 L CA 1.404 56.288 54.840 0.074 0.000 0.745 24 L CB -0.207 41.852 42.059 0.000 0.000 0.894 24 L HN 0.151 nan 8.230 nan 0.000 0.432 25 F N 0.337 120.262 119.950 -0.042 0.000 2.269 25 F HA -0.124 4.449 4.527 0.078 0.000 0.301 25 F C 2.634 178.430 175.800 -0.006 0.000 1.082 25 F CA 0.813 58.804 58.000 -0.014 0.000 1.360 25 F CB -1.225 37.772 39.000 -0.006 0.000 1.041 25 F HN 0.129 nan 8.300 nan 0.000 0.512 26 A N 0.024 122.953 122.820 0.182 0.000 1.897 26 A HA -0.159 4.209 4.320 0.080 0.000 0.215 26 A C 2.259 179.883 177.584 0.066 0.000 1.181 26 A CA 1.233 53.330 52.037 0.099 0.000 0.620 26 A CB -0.499 18.541 19.000 0.066 0.000 0.821 26 A HN 0.304 nan 8.150 nan 0.000 0.443 27 K N -0.156 120.282 120.400 0.063 0.000 2.211 27 K HA -0.075 4.293 4.320 0.080 0.000 0.203 27 K C 0.958 177.580 176.600 0.036 0.000 1.050 27 K CA 1.045 57.358 56.287 0.044 0.000 0.945 27 K CB -0.014 32.512 32.500 0.043 0.000 0.732 27 K HN 0.294 nan 8.250 nan 0.000 0.451 28 E N 0.003 120.221 120.200 0.031 0.000 2.494 28 E HA 0.015 4.412 4.350 0.080 0.000 0.193 28 E C 0.711 177.303 176.600 -0.013 0.000 1.074 28 E CA 0.282 56.679 56.400 -0.005 0.000 0.867 28 E CB 0.271 29.930 29.700 -0.068 0.000 0.924 28 E HN 0.474 nan 8.360 nan 0.000 0.502 29 G N 1.048 109.855 108.800 0.012 0.000 2.182 29 G HA2 -0.263 3.745 3.960 0.080 0.000 0.248 29 G HA3 -0.263 3.745 3.960 0.080 0.000 0.248 29 G C 0.369 175.276 174.900 0.011 0.000 1.042 29 G CA 0.271 45.378 45.100 0.012 0.000 0.775 29 G HN 0.486 nan 8.290 nan 0.000 0.501 30 A N -0.382 122.455 122.820 0.029 0.000 2.293 30 A HA 0.837 5.205 4.320 0.080 0.000 0.302 30 A C 0.659 178.279 177.584 0.059 0.000 1.119 30 A CA -0.480 51.581 52.037 0.040 0.000 0.823 30 A CB 0.598 19.642 19.000 0.075 0.000 1.097 30 A HN 0.485 nan 8.150 nan 0.000 0.491 31 R N 1.167 121.699 120.500 0.053 0.000 2.204 31 R HA 0.459 4.847 4.340 0.080 0.000 0.341 31 R C -1.068 175.283 176.300 0.086 0.000 1.035 31 R CA -0.003 56.137 56.100 0.066 0.000 0.887 31 R CB 0.459 30.781 30.300 0.037 0.000 1.114 31 R HN 0.621 nan 8.270 nan 0.000 0.473 32 L N 2.240 123.522 121.223 0.099 0.000 2.352 32 L HA 0.615 5.003 4.340 0.080 0.000 0.269 32 L C -0.323 176.583 176.870 0.059 0.000 1.034 32 L CA -1.180 53.707 54.840 0.079 0.000 0.806 32 L CB 1.783 43.885 42.059 0.071 0.000 1.244 32 L HN 0.208 nan 8.230 nan 0.000 0.447 33 V N 1.338 121.258 119.914 0.010 0.000 2.482 33 V HA 0.587 4.755 4.120 0.080 0.000 0.295 33 V C -0.198 175.867 176.094 -0.049 0.000 1.026 33 V CA -0.564 61.720 62.300 -0.026 0.000 0.856 33 V CB 1.631 33.408 31.823 -0.077 0.000 1.001 33 V HN 0.826 nan 8.190 nan 0.000 0.424 34 A N 4.258 127.051 122.820 -0.045 0.000 2.290 34 A HA 0.725 5.093 4.320 0.080 0.000 0.310 34 A C -0.338 177.212 177.584 -0.056 0.000 1.202 34 A CA -0.259 51.745 52.037 -0.055 0.000 0.837 34 A CB 0.644 19.612 19.000 -0.054 0.000 1.139 34 A HN 0.838 nan 8.150 nan 0.000 0.509 35 C N 1.954 121.223 119.300 -0.050 0.000 2.455 35 C HA 0.896 5.404 4.460 0.080 0.000 0.320 35 C C -0.335 174.648 174.990 -0.012 0.000 1.226 35 C CA -0.430 58.571 59.018 -0.030 0.000 1.569 35 C CB 1.274 28.999 27.740 -0.025 0.000 2.200 35 C HN 0.993 nan 8.230 nan 0.000 0.491 36 D N 0.045 120.449 120.400 0.006 0.000 2.710 36 D HA 0.212 4.900 4.640 0.080 0.000 0.276 36 D C 0.155 176.482 176.300 0.045 0.000 1.267 36 D CA -0.558 53.460 54.000 0.030 0.000 0.772 36 D CB 1.363 42.185 40.800 0.037 0.000 1.299 36 D HN 0.318 nan 8.370 nan 0.000 0.421 37 I N 1.112 121.723 120.570 0.069 0.000 2.353 37 I HA -0.016 4.202 4.170 0.080 0.000 0.248 37 I C 0.404 176.540 176.117 0.032 0.000 1.119 37 I CA 1.422 62.753 61.300 0.051 0.000 1.417 37 I CB 0.117 38.150 38.000 0.056 0.000 1.078 37 I HN 0.254 nan 8.210 nan 0.000 0.421 38 E N 0.715 120.935 120.200 0.034 0.000 2.115 38 E HA 0.049 4.447 4.350 0.080 0.000 0.282 38 E C 0.690 177.292 176.600 0.003 0.000 0.987 38 E CA -0.075 56.331 56.400 0.010 0.000 0.797 38 E CB 1.128 30.826 29.700 -0.004 0.000 1.086 38 E HN 0.241 nan 8.360 nan 0.000 0.397 39 E N 3.289 123.485 120.200 -0.007 0.000 2.118 39 E HA -0.194 4.203 4.350 0.080 0.000 0.195 39 E C 1.737 178.324 176.600 -0.022 0.000 0.992 39 E CA 1.500 57.889 56.400 -0.018 0.000 0.804 39 E CB -0.005 29.682 29.700 -0.022 0.000 0.741 39 E HN 0.756 nan 8.360 nan 0.000 0.458 40 G N 1.635 110.423 108.800 -0.020 0.000 2.639 40 G HA2 -0.238 3.770 3.960 0.080 0.000 0.216 40 G HA3 -0.238 3.770 3.960 0.080 0.000 0.216 40 G C -0.575 174.313 174.900 -0.021 0.000 1.267 40 G CA 1.242 46.328 45.100 -0.022 0.000 0.801 40 G HN 0.407 nan 8.290 nan 0.000 0.592 41 P HA -0.003 nan 4.420 nan 0.000 0.230 41 P C 1.963 179.262 177.300 -0.002 0.000 1.158 41 P CA 0.513 63.609 63.100 -0.008 0.000 0.769 41 P CB 0.046 31.743 31.700 -0.004 0.000 0.807 42 L N -0.039 121.180 121.223 -0.006 0.000 2.023 42 L HA -0.064 4.324 4.340 0.080 0.000 0.205 42 L C 2.798 179.645 176.870 -0.039 0.000 1.073 42 L CA 1.379 56.209 54.840 -0.016 0.000 0.745 42 L CB -0.256 41.792 42.059 -0.018 0.000 0.900 42 L HN -0.114 nan 8.230 nan 0.000 0.435 43 R N -0.207 120.265 120.500 -0.047 0.000 2.081 43 R HA -0.245 4.143 4.340 0.080 0.000 0.235 43 R C 2.057 178.327 176.300 -0.050 0.000 1.131 43 R CA 1.709 57.772 56.100 -0.063 0.000 0.960 43 R CB -0.454 29.809 30.300 -0.062 0.000 0.856 43 R HN 0.515 nan 8.270 nan 0.000 0.436 44 E N 1.165 121.343 120.200 -0.036 0.000 2.031 44 E HA -0.200 4.198 4.350 0.080 0.000 0.193 44 E C 2.052 178.635 176.600 -0.029 0.000 0.994 44 E CA 1.292 57.675 56.400 -0.029 0.000 0.800 44 E CB -0.088 29.599 29.700 -0.023 0.000 0.752 44 E HN 0.343 nan 8.360 nan 0.000 0.447 45 A N 1.052 123.855 122.820 -0.027 0.000 1.933 45 A HA -0.114 4.254 4.320 0.080 0.000 0.218 45 A C 2.350 179.914 177.584 -0.034 0.000 1.175 45 A CA 1.958 53.978 52.037 -0.029 0.000 0.628 45 A CB -0.724 18.259 19.000 -0.027 0.000 0.814 45 A HN 0.446 nan 8.150 nan 0.000 0.444 46 A N -0.219 122.576 122.820 -0.042 0.000 1.872 46 A HA -0.099 4.269 4.320 0.080 0.000 0.214 46 A C 1.904 179.466 177.584 -0.038 0.000 1.187 46 A CA 1.421 53.430 52.037 -0.046 0.000 0.614 46 A CB -0.507 18.451 19.000 -0.071 0.000 0.826 46 A HN 0.601 nan 8.150 nan 0.000 0.442 47 E N 0.005 120.180 120.200 -0.042 0.000 2.077 47 E HA -0.134 4.264 4.350 0.080 0.000 0.193 47 E C 2.136 178.725 176.600 -0.018 0.000 0.989 47 E CA 0.945 57.325 56.400 -0.032 0.000 0.800 47 E CB -0.315 29.364 29.700 -0.036 0.000 0.746 47 E HN 0.597 nan 8.360 nan 0.000 0.452 48 A N 0.685 123.494 122.820 -0.019 0.000 2.125 48 A HA -0.086 4.282 4.320 0.080 0.000 0.219 48 A C 2.140 179.720 177.584 -0.007 0.000 1.156 48 A CA 0.972 53.002 52.037 -0.013 0.000 0.671 48 A CB 0.080 19.071 19.000 -0.015 0.000 0.794 48 A HN 0.197 nan 8.150 nan 0.000 0.459 49 V N -2.347 117.564 119.914 -0.006 0.000 3.502 49 V HA 0.423 4.591 4.120 0.080 0.000 0.288 49 V C 1.287 177.390 176.094 0.015 0.000 1.461 49 V CA 1.060 63.363 62.300 0.004 0.000 1.029 49 V CB 0.246 32.070 31.823 0.002 0.000 0.843 49 V HN 1.165 nan 8.190 nan 0.000 0.438 50 G N 0.786 109.592 108.800 0.011 0.000 2.132 50 G HA2 -0.087 3.921 3.960 0.080 0.000 0.234 50 G HA3 -0.087 3.921 3.960 0.080 0.000 0.234 50 G C 0.230 175.153 174.900 0.039 0.000 0.989 50 G CA 0.392 45.507 45.100 0.025 0.000 0.676 50 G HN 1.218 nan 8.290 nan 0.000 0.522 51 A N -0.166 122.666 122.820 0.020 0.000 2.264 51 A HA 0.703 5.071 4.320 0.080 0.000 0.304 51 A C 0.181 177.764 177.584 -0.002 0.000 1.100 51 A CA -0.343 51.710 52.037 0.026 0.000 0.839 51 A CB 0.560 19.563 19.000 0.004 0.000 1.121 51 A HN 0.723 nan 8.150 nan 0.000 0.496 52 H N 2.018 121.003 119.070 -0.141 0.000 2.640 52 H HA 0.341 4.945 4.556 0.079 0.000 0.297 52 H C -2.533 172.676 175.328 -0.198 0.000 1.073 52 H CA -1.773 54.115 56.048 -0.267 0.000 1.305 52 H CB 1.164 30.507 29.762 -0.699 0.000 1.404 52 H HN 0.396 nan 8.280 nan 0.000 0.459 53 P HA 0.071 nan 4.420 nan 0.000 0.281 53 P C -0.901 176.294 177.300 -0.174 0.000 1.252 53 P CA -0.370 62.606 63.100 -0.206 0.000 0.778 53 P CB 1.757 33.344 31.700 -0.188 0.000 0.895 54 V N 4.543 124.415 119.914 -0.070 0.000 2.532 54 V HA 0.099 4.267 4.120 0.080 0.000 0.294 54 V C 0.747 176.828 176.094 -0.022 0.000 1.036 54 V CA -0.719 61.564 62.300 -0.029 0.000 0.876 54 V CB 1.865 33.688 31.823 0.000 0.000 1.012 54 V HN 0.314 nan 8.190 nan 0.000 0.432 58 V N 1.830 121.800 119.914 0.093 0.000 2.982 58 V HA 0.020 4.188 4.120 0.080 0.000 0.265 58 V C 1.782 177.917 176.094 0.067 0.000 1.122 58 V CA 1.915 64.275 62.300 0.101 0.000 1.143 58 V CB -0.764 31.181 31.823 0.204 0.000 0.726 58 V HN 0.488 nan 8.190 nan 0.000 0.507 59 A N -0.200 122.656 122.820 0.060 0.000 2.218 59 A HA 0.130 4.498 4.320 0.080 0.000 0.209 59 A C 1.030 178.634 177.584 0.032 0.000 1.168 59 A CA 0.707 52.771 52.037 0.045 0.000 0.804 59 A CB -0.264 18.761 19.000 0.042 0.000 0.834 59 A HN 0.583 nan 8.150 nan 0.000 0.482 60 D N -0.898 119.520 120.400 0.030 0.000 2.414 60 D HA 0.384 5.072 4.640 0.080 0.000 0.232 60 D C -2.113 174.193 176.300 0.010 0.000 1.070 60 D CA -2.169 51.844 54.000 0.021 0.000 0.839 60 D CB 1.769 42.583 40.800 0.023 0.000 1.079 60 D HN -0.119 nan 8.370 nan 0.000 0.521 61 P HA -0.154 nan 4.420 nan 0.000 0.215 61 P C 0.962 178.249 177.300 -0.022 0.000 1.157 61 P CA 1.777 64.866 63.100 -0.019 0.000 0.874 61 P CB 0.296 31.990 31.700 -0.009 0.000 0.790 62 A N -1.009 121.808 122.820 -0.005 0.000 1.930 62 A HA -0.167 4.201 4.320 0.080 0.000 0.217 62 A C 2.501 180.092 177.584 0.012 0.000 1.175 62 A CA 2.072 54.108 52.037 -0.000 0.000 0.627 62 A CB -1.606 17.396 19.000 0.004 0.000 0.815 62 A HN 0.200 nan 8.150 nan 0.000 0.443 63 S N -0.553 115.159 115.700 0.020 0.000 2.356 63 S HA -0.127 4.391 4.470 0.080 0.000 0.223 63 S C 1.917 176.553 174.600 0.059 0.000 1.032 63 S CA 1.650 59.872 58.200 0.036 0.000 1.005 63 S CB -0.473 62.748 63.200 0.037 0.000 0.867 63 S HN 0.291 nan 8.310 nan 0.000 0.449 64 V N 1.563 121.507 119.914 0.049 0.000 2.343 64 V HA -0.147 4.021 4.120 0.080 0.000 0.247 64 V C 2.530 178.687 176.094 0.106 0.000 1.051 64 V CA 2.268 64.618 62.300 0.083 0.000 1.036 64 V CB -0.769 31.033 31.823 -0.035 0.000 0.654 64 V HN 0.567 nan 8.190 nan 0.000 0.451 65 E N -0.019 120.188 120.200 0.011 0.000 2.031 65 E HA -0.226 4.172 4.350 0.080 0.000 0.193 65 E C 2.521 179.166 176.600 0.075 0.000 0.994 65 E CA 1.313 57.715 56.400 0.004 0.000 0.800 65 E CB -0.053 29.628 29.700 -0.032 0.000 0.752 65 E HN 0.491 nan 8.360 nan 0.000 0.447 66 R N -0.437 120.100 120.500 0.062 0.000 2.081 66 R HA -0.101 4.287 4.340 0.080 0.000 0.235 66 R C 2.499 178.850 176.300 0.085 0.000 1.131 66 R CA 1.060 57.196 56.100 0.060 0.000 0.960 66 R CB -0.545 29.779 30.300 0.041 0.000 0.856 66 R HN 0.249 nan 8.270 nan 0.000 0.436 67 G N 0.710 109.579 108.800 0.115 0.000 2.476 67 G HA2 -0.265 3.743 3.960 0.080 0.000 0.218 67 G HA3 -0.265 3.743 3.960 0.080 0.000 0.218 67 G C 1.086 176.028 174.900 0.070 0.000 1.164 67 G CA 0.711 45.869 45.100 0.096 0.000 0.768 67 G HN 0.182 nan 8.290 nan 0.000 0.560 68 F N 1.625 121.559 119.950 -0.027 0.000 2.325 68 F HA 0.197 4.772 4.527 0.079 0.000 0.299 68 F C 2.888 178.671 175.800 -0.029 0.000 1.090 68 F CA 0.497 58.477 58.000 -0.033 0.000 1.392 68 F CB -0.199 38.768 39.000 -0.055 0.000 1.053 68 F HN 0.249 nan 8.300 nan 0.000 0.521 69 A N -0.358 122.545 122.820 0.138 0.000 1.897 69 A HA -0.144 4.224 4.320 0.080 0.000 0.215 69 A C 2.179 179.782 177.584 0.031 0.000 1.181 69 A CA 1.471 53.549 52.037 0.067 0.000 0.620 69 A CB -0.583 18.447 19.000 0.049 0.000 0.821 69 A HN 0.360 nan 8.150 nan 0.000 0.443 70 E N -0.267 119.947 120.200 0.025 0.000 2.047 70 E HA -0.095 4.303 4.350 0.080 0.000 0.191 70 E C 2.388 178.966 176.600 -0.036 0.000 0.987 70 E CA 0.856 57.260 56.400 0.007 0.000 0.799 70 E CB -0.272 29.445 29.700 0.029 0.000 0.752 70 E HN 0.583 nan 8.360 nan 0.000 0.449 71 A N 1.479 124.256 122.820 -0.072 0.000 1.892 71 A HA -0.203 4.164 4.320 0.080 0.000 0.218 71 A C 2.142 179.687 177.584 -0.064 0.000 1.188 71 A CA 1.177 53.142 52.037 -0.119 0.000 0.631 71 A CB -0.568 18.276 19.000 -0.259 0.000 0.822 71 A HN 0.159 nan 8.150 nan 0.000 0.447 72 L N -0.932 120.267 121.223 -0.040 0.000 2.093 72 L HA -0.135 4.253 4.340 0.080 0.000 0.208 72 L C 3.032 179.886 176.870 -0.026 0.000 1.085 72 L CA 1.889 56.717 54.840 -0.020 0.000 0.755 72 L CB -1.631 40.434 42.059 0.010 0.000 0.904 72 L HN 0.482 nan 8.230 nan 0.000 0.435 73 A N -1.187 121.622 122.820 -0.018 0.000 1.933 73 A HA -0.261 4.106 4.320 0.080 0.000 0.218 73 A C 2.302 179.861 177.584 -0.040 0.000 1.175 73 A CA 1.673 53.697 52.037 -0.022 0.000 0.628 73 A CB -0.798 18.199 19.000 -0.006 0.000 0.814 73 A HN 0.538 nan 8.150 nan 0.000 0.444 74 H N -0.450 118.516 119.070 -0.173 0.000 2.372 74 H HA 0.113 4.716 4.556 0.080 0.000 0.301 74 H C 1.811 177.034 175.328 -0.174 0.000 1.065 74 H CA 1.541 57.441 56.048 -0.247 0.000 1.364 74 H CB -0.018 29.417 29.762 -0.546 0.000 1.406 74 H HN 0.418 nan 8.280 nan 0.000 0.521 75 L N -0.845 120.316 121.223 -0.103 0.000 2.202 75 L HA 0.093 4.481 4.340 0.080 0.000 0.205 75 L C 2.160 178.965 176.870 -0.108 0.000 1.083 75 L CA 0.865 55.637 54.840 -0.113 0.000 0.790 75 L CB -0.053 41.991 42.059 -0.025 0.000 0.942 75 L HN 0.562 nan 8.230 nan 0.000 0.452 76 G N 0.785 109.538 108.800 -0.078 0.000 2.253 76 G HA2 -0.303 3.705 3.960 0.080 0.000 0.251 76 G HA3 -0.303 3.705 3.960 0.080 0.000 0.251 76 G C 0.462 175.338 174.900 -0.040 0.000 0.998 76 G CA 0.523 45.587 45.100 -0.060 0.000 0.621 76 G HN 0.502 nan 8.290 nan 0.000 0.524 77 R N -1.181 119.298 120.500 -0.035 0.000 2.712 77 R HA 0.728 5.115 4.340 0.080 0.000 0.272 77 R C -2.167 174.124 176.300 -0.015 0.000 1.032 77 R CA -1.093 54.994 56.100 -0.021 0.000 0.874 77 R CB 0.586 30.873 30.300 -0.021 0.000 1.256 77 R HN 0.384 nan 8.270 nan 0.000 0.468 78 L N 1.934 123.155 121.223 -0.003 0.000 2.409 78 L HA 0.386 4.774 4.340 0.080 0.000 0.272 78 L C -0.554 176.320 176.870 0.008 0.000 0.980 78 L CA -0.536 54.307 54.840 0.004 0.000 0.826 78 L CB 2.249 44.324 42.059 0.026 0.000 1.268 78 L HN 0.852 nan 8.230 nan 0.000 0.407 79 D N 2.364 122.769 120.400 0.007 0.000 2.423 79 D HA 0.248 4.935 4.640 0.080 0.000 0.212 79 D C 0.586 176.893 176.300 0.012 0.000 1.060 79 D CA 0.420 54.424 54.000 0.006 0.000 0.872 79 D CB 2.132 42.931 40.800 -0.002 0.000 1.012 79 D HN 0.656 nan 8.370 nan 0.000 0.503 80 G N -0.147 108.668 108.800 0.024 0.000 2.547 80 G HA2 0.460 4.468 3.960 0.080 0.000 0.291 80 G HA3 0.460 4.468 3.960 0.080 0.000 0.291 80 G C -1.865 173.064 174.900 0.048 0.000 1.471 80 G CA -0.395 44.727 45.100 0.036 0.000 0.798 80 G HN -0.065 nan 8.290 nan 0.000 0.504 81 V N -0.391 119.552 119.914 0.048 0.000 2.932 81 V HA 0.653 4.821 4.120 0.080 0.000 0.307 81 V C -0.708 175.388 176.094 0.004 0.000 1.147 81 V CA -0.686 61.635 62.300 0.035 0.000 0.951 81 V CB 2.165 34.028 31.823 0.067 0.000 1.031 81 V HN 0.794 nan 8.190 nan 0.000 0.426 82 V N 3.288 123.168 119.914 -0.058 0.000 2.407 82 V HA 0.427 4.595 4.120 0.080 0.000 0.291 82 V C -0.780 175.148 176.094 -0.276 0.000 1.018 82 V CA -0.640 61.529 62.300 -0.218 0.000 0.842 82 V CB 1.446 33.073 31.823 -0.326 0.000 0.996 82 V HN 0.939 nan 8.190 nan 0.000 0.426 83 H N 3.676 122.522 119.070 -0.372 0.000 2.519 83 H HA 0.530 5.133 4.556 0.078 0.000 0.316 83 H C -0.612 174.499 175.328 -0.363 0.000 1.065 83 H CA -0.122 55.766 56.048 -0.267 0.000 1.264 83 H CB 0.973 30.663 29.762 -0.120 0.000 1.413 83 H HN 0.605 nan 8.280 nan 0.000 0.465 84 Y N 3.173 123.197 120.300 -0.459 0.000 2.740 84 Y HA 0.326 4.923 4.550 0.078 0.000 0.257 84 Y C 1.455 177.047 175.900 -0.513 0.000 1.064 84 Y CA -0.126 57.735 58.100 -0.399 0.000 1.351 84 Y CB -0.212 38.093 38.460 -0.259 0.000 1.439 84 Y HN 0.762 nan 8.280 nan 0.000 0.488 85 A N 1.929 124.599 122.820 -0.250 0.000 2.049 85 A HA 0.169 4.536 4.320 0.080 0.000 0.332 85 A C 0.525 178.046 177.584 -0.105 0.000 0.818 85 A CA 1.407 53.353 52.037 -0.151 0.000 1.464 85 A CB -1.418 17.556 19.000 -0.044 0.000 0.635 85 A HN 0.545 nan 8.150 nan 0.000 0.250 86 G N 0.961 109.756 108.800 -0.008 0.000 2.695 86 G HA2 0.796 4.804 3.960 0.080 0.000 0.290 86 G HA3 0.796 4.804 3.960 0.080 0.000 0.290 86 G C -0.646 174.295 174.900 0.067 0.000 1.410 86 G CA -0.226 44.907 45.100 0.056 0.000 0.844 86 G HN 1.809 nan 8.290 nan 0.000 0.478 87 I N -2.303 118.316 120.570 0.082 0.000 3.102 87 I HA 0.894 5.112 4.170 0.080 0.000 0.310 87 I C -0.458 175.640 176.117 -0.032 0.000 1.246 87 I CA -1.042 60.267 61.300 0.014 0.000 0.979 87 I CB 2.400 40.406 38.000 0.011 0.000 1.267 87 I HN 0.720 nan 8.210 nan 0.000 0.451 88 T N 0.539 115.015 114.554 -0.130 0.000 2.916 88 T HA 0.759 5.157 4.350 0.080 0.000 0.292 88 T C -0.364 174.271 174.700 -0.109 0.000 1.055 88 T CA -0.784 61.192 62.100 -0.207 0.000 1.009 88 T CB 2.125 70.752 68.868 -0.402 0.000 1.118 88 T HN 0.763 nan 8.240 nan 0.000 0.497 89 R N 1.237 121.688 120.500 -0.082 0.000 2.734 89 R HA 0.333 4.721 4.340 0.080 0.000 0.242 89 R C -1.218 175.051 176.300 -0.052 0.000 1.617 89 R CA -0.480 55.592 56.100 -0.047 0.000 1.572 89 R CB -0.168 30.128 30.300 -0.007 0.000 1.477 89 R HN 0.713 nan 8.270 nan 0.000 0.707 90 D N 0.992 121.334 120.400 -0.096 0.000 2.419 90 D HA 0.185 4.873 4.640 0.080 0.000 0.236 90 D C -0.053 176.159 176.300 -0.146 0.000 1.165 90 D CA 0.820 54.742 54.000 -0.130 0.000 0.882 90 D CB 0.508 41.207 40.800 -0.168 0.000 1.201 90 D HN 0.217 nan 8.370 nan 0.000 0.443 91 N N -0.159 118.402 118.700 -0.231 0.000 5.380 91 N HA -0.006 4.782 4.740 0.080 0.000 0.166 91 N C -1.324 173.957 175.510 -0.381 0.000 1.036 91 N CA -0.518 52.368 53.050 -0.272 0.000 1.032 91 N CB 0.066 38.477 38.487 -0.127 0.000 1.546 91 N HN 0.122 nan 8.380 nan 0.000 0.732 92 F N 2.592 122.275 119.950 -0.444 0.000 2.506 92 F HA 0.068 4.642 4.527 0.079 0.000 0.351 92 F C 2.477 177.865 175.800 -0.687 0.000 1.136 92 F CA -0.058 57.517 58.000 -0.709 0.000 1.298 92 F CB 0.578 38.670 39.000 -1.512 0.000 1.145 92 F HN 0.565 nan 8.300 nan 0.000 0.593 93 H N 2.122 121.020 119.070 -0.288 0.000 2.426 93 H HA -0.223 4.382 4.556 0.081 0.000 0.298 93 H C 1.541 176.836 175.328 -0.054 0.000 1.107 93 H CA 2.095 58.076 56.048 -0.112 0.000 1.298 93 H CB -0.732 29.042 29.762 0.021 0.000 1.377 93 H HN 0.775 nan 8.280 nan 0.000 0.519 94 W N 2.089 123.138 121.300 -0.418 0.000 2.525 94 W HA 0.213 4.920 4.660 0.079 0.000 0.259 94 W C 0.539 177.027 176.519 -0.051 0.000 1.253 94 W CA -0.349 56.864 57.345 -0.219 0.000 1.262 94 W CB -0.291 29.007 29.460 -0.269 0.000 1.122 94 W HN 0.075 nan 8.180 nan 0.000 0.607 98 L N 1.385 122.669 121.223 0.102 0.000 2.021 98 L HA -0.289 4.099 4.340 0.080 0.000 0.215 98 L C 2.318 179.307 176.870 0.199 0.000 1.074 98 L CA 2.782 57.708 54.840 0.143 0.000 0.760 98 L CB -0.059 42.054 42.059 0.089 0.000 0.889 98 L HN 0.646 nan 8.230 nan 0.000 0.433 99 E N -0.897 119.381 120.200 0.129 0.000 2.130 99 E HA -0.291 4.107 4.350 0.080 0.000 0.196 99 E C 1.538 178.205 176.600 0.111 0.000 0.998 99 E CA 1.688 58.152 56.400 0.108 0.000 0.806 99 E CB -0.394 29.349 29.700 0.071 0.000 0.738 99 E HN 0.511 nan 8.360 nan 0.000 0.459 100 D N 0.081 120.554 120.400 0.120 0.000 2.183 100 D HA -0.128 4.560 4.640 0.080 0.000 0.203 100 D C 1.316 177.700 176.300 0.139 0.000 0.969 100 D CA 0.770 54.831 54.000 0.102 0.000 0.842 100 D CB -0.379 40.473 40.800 0.087 0.000 0.957 100 D HN 0.410 nan 8.370 nan 0.000 0.484 101 W N 1.913 123.230 121.300 0.027 0.000 2.407 101 W HA -0.085 4.621 4.660 0.076 0.000 0.305 101 W C 1.436 177.976 176.519 0.036 0.000 1.196 101 W CA 0.948 58.314 57.345 0.035 0.000 1.311 101 W CB -0.054 29.428 29.460 0.036 0.000 1.135 101 W HN -0.025 nan 8.180 nan 0.000 0.514 102 E N 0.606 120.902 120.200 0.160 0.000 2.204 102 E HA -0.215 4.183 4.350 0.080 0.000 0.194 102 E C 2.061 178.636 176.600 -0.041 0.000 0.989 102 E CA 1.057 57.479 56.400 0.037 0.000 0.824 102 E CB -0.320 29.469 29.700 0.147 0.000 0.756 102 E HN 0.183 nan 8.360 nan 0.000 0.477 103 L N 0.914 122.129 121.223 -0.013 0.000 2.072 103 L HA -0.125 4.263 4.340 0.080 0.000 0.205 103 L C 2.435 179.277 176.870 -0.046 0.000 1.079 103 L CA 1.236 56.067 54.840 -0.015 0.000 0.752 103 L CB -0.382 41.682 42.059 0.009 0.000 0.906 103 L HN 0.055 nan 8.230 nan 0.000 0.436 104 V N -2.792 117.072 119.914 -0.083 0.000 2.515 104 V HA -0.192 3.976 4.120 0.080 0.000 0.250 104 V C 2.299 178.313 176.094 -0.133 0.000 1.058 104 V CA 1.651 63.904 62.300 -0.078 0.000 1.064 104 V CB -0.809 30.978 31.823 -0.059 0.000 0.675 104 V HN 0.423 nan 8.190 nan 0.000 0.461 105 L N -0.186 120.880 121.223 -0.261 0.000 2.027 105 L HA -0.072 4.316 4.340 0.080 0.000 0.206 105 L C 3.039 179.839 176.870 -0.118 0.000 1.074 105 L CA 2.202 56.886 54.840 -0.259 0.000 0.745 105 L CB -0.603 41.222 42.059 -0.391 0.000 0.898 105 L HN 0.315 nan 8.230 nan 0.000 0.433 106 R N -0.099 120.351 120.500 -0.083 0.000 2.083 106 R HA -0.173 4.215 4.340 0.080 0.000 0.237 106 R C 2.147 178.449 176.300 0.004 0.000 1.137 106 R CA 1.895 57.980 56.100 -0.024 0.000 0.951 106 R CB -0.185 30.111 30.300 -0.008 0.000 0.851 106 R HN 0.153 nan 8.270 nan 0.000 0.434 107 V N 1.447 121.365 119.914 0.006 0.000 2.323 107 V HA -0.184 3.984 4.120 0.080 0.000 0.244 107 V C 1.808 177.942 176.094 0.066 0.000 1.041 107 V CA 1.844 64.168 62.300 0.040 0.000 1.025 107 V CB -0.486 31.360 31.823 0.038 0.000 0.656 107 V HN 0.419 nan 8.190 nan 0.000 0.451 108 N N -0.119 118.605 118.700 0.040 0.000 2.173 108 N HA -0.032 4.756 4.740 0.080 0.000 0.184 108 N C 1.591 177.127 175.510 0.042 0.000 1.025 108 N CA 0.953 54.035 53.050 0.054 0.000 0.852 108 N CB -0.322 38.182 38.487 0.029 0.000 0.998 108 N HN 0.301 nan 8.380 nan 0.000 0.427 109 L N 1.071 122.288 121.223 -0.011 0.000 2.071 109 L HA 0.113 4.501 4.340 0.080 0.000 0.201 109 L C 1.909 178.797 176.870 0.030 0.000 1.076 109 L CA 1.779 56.609 54.840 -0.016 0.000 0.755 109 L CB -1.253 40.762 42.059 -0.073 0.000 0.915 109 L HN 0.024 nan 8.230 nan 0.000 0.445 110 T N -0.340 114.230 114.554 0.027 0.000 2.821 110 T HA -0.055 4.343 4.350 0.080 0.000 0.267 110 T C 1.696 176.458 174.700 0.103 0.000 1.046 110 T CA 1.052 63.202 62.100 0.083 0.000 1.139 110 T CB -0.769 68.130 68.868 0.052 0.000 0.871 110 T HN 0.556 nan 8.240 nan 0.000 0.454 111 G N 1.197 110.041 108.800 0.073 0.000 2.440 111 G HA2 -0.221 3.786 3.960 0.080 0.000 0.218 111 G HA3 -0.221 3.786 3.960 0.080 0.000 0.218 111 G C 1.875 176.748 174.900 -0.045 0.000 1.154 111 G CA 1.163 46.301 45.100 0.064 0.000 0.767 111 G HN 0.498 nan 8.290 nan 0.000 0.552 112 S N 0.206 115.915 115.700 0.015 0.000 2.368 112 S HA -0.068 4.450 4.470 0.080 0.000 0.224 112 S C 1.883 176.410 174.600 -0.121 0.000 1.029 112 S CA 1.007 59.127 58.200 -0.133 0.000 0.988 112 S CB -0.350 62.894 63.200 0.072 0.000 0.838 112 S HN 0.405 nan 8.310 nan 0.000 0.462 113 F N 2.541 122.407 119.950 -0.139 0.000 2.126 113 F HA -0.068 4.506 4.527 0.078 0.000 0.299 113 F C 1.733 177.431 175.800 -0.171 0.000 1.096 113 F CA 1.171 59.092 58.000 -0.132 0.000 1.255 113 F CB -0.525 38.419 39.000 -0.094 0.000 0.997 113 F HN 0.096 nan 8.300 nan 0.000 0.479 114 L N -0.784 120.264 121.223 -0.291 0.000 2.017 114 L HA -0.212 4.176 4.340 0.080 0.000 0.208 114 L C 2.391 178.968 176.870 -0.489 0.000 1.073 114 L CA 1.143 55.737 54.840 -0.409 0.000 0.745 114 L CB -0.934 41.010 42.059 -0.193 0.000 0.894 114 L HN -0.003 nan 8.230 nan 0.000 0.432 115 V N -0.024 119.632 119.914 -0.430 0.000 2.358 115 V HA -0.234 3.934 4.120 0.080 0.000 0.246 115 V C 2.705 178.556 176.094 -0.404 0.000 1.047 115 V CA 1.722 63.767 62.300 -0.426 0.000 1.035 115 V CB -0.807 30.725 31.823 -0.486 0.000 0.658 115 V HN 0.462 nan 8.190 nan 0.000 0.452 116 A N -0.343 122.260 122.820 -0.362 0.000 1.930 116 A HA -0.220 4.148 4.320 0.080 0.000 0.217 116 A C 2.345 179.728 177.584 -0.335 0.000 1.175 116 A CA 1.963 53.843 52.037 -0.261 0.000 0.627 116 A CB -0.422 18.474 19.000 -0.173 0.000 0.815 116 A HN 0.505 nan 8.150 nan 0.000 0.443 117 K N -0.253 119.839 120.400 -0.513 0.000 2.057 117 K HA -0.062 4.306 4.320 0.080 0.000 0.206 117 K C 2.135 178.443 176.600 -0.487 0.000 1.050 117 K CA 1.157 57.115 56.287 -0.548 0.000 0.935 117 K CB -0.291 31.705 32.500 -0.841 0.000 0.715 117 K HN 0.359 nan 8.250 nan 0.000 0.439 118 A N 0.988 123.409 122.820 -0.666 0.000 1.930 118 A HA -0.038 4.330 4.320 0.080 0.000 0.217 118 A C 2.289 179.532 177.584 -0.568 0.000 1.175 118 A CA 1.642 53.171 52.037 -0.847 0.000 0.627 118 A CB -0.646 17.293 19.000 -1.768 0.000 0.815 118 A HN 0.461 nan 8.150 nan 0.000 0.443 119 A N -0.777 121.814 122.820 -0.381 0.000 1.902 119 A HA -0.107 4.261 4.320 0.080 0.000 0.217 119 A C 2.485 180.045 177.584 -0.040 0.000 1.181 119 A CA 2.161 54.228 52.037 0.050 0.000 0.623 119 A CB -0.967 18.089 19.000 0.094 0.000 0.818 119 A HN 0.536 nan 8.150 nan 0.000 0.443 120 S N -0.857 114.766 115.700 -0.129 0.000 2.356 120 S HA -0.197 4.321 4.470 0.080 0.000 0.223 120 S C 2.104 176.619 174.600 -0.142 0.000 1.032 120 S CA 1.582 59.709 58.200 -0.122 0.000 1.005 120 S CB -0.391 62.722 63.200 -0.144 0.000 0.867 120 S HN 0.579 nan 8.310 nan 0.000 0.449 121 E N 1.286 121.382 120.200 -0.173 0.000 2.118 121 E HA -0.071 4.326 4.350 0.080 0.000 0.195 121 E C 0.950 177.484 176.600 -0.110 0.000 0.992 121 E CA 0.909 57.212 56.400 -0.162 0.000 0.804 121 E CB -0.440 29.152 29.700 -0.180 0.000 0.741 121 E HN 0.575 nan 8.360 nan 0.000 0.458 125 E N 0.835 120.887 120.200 -0.247 0.000 4.028 125 E HA -0.299 4.099 4.350 0.080 0.000 0.343 125 E C 0.127 176.710 176.600 -0.028 0.000 0.700 125 E CA 1.606 57.933 56.400 -0.122 0.000 1.288 125 E CB -0.347 29.176 29.700 -0.296 0.000 1.677 125 E HN 0.512 nan 8.360 nan 0.000 0.424 126 K N 0.388 120.769 120.400 -0.032 0.000 2.306 126 K HA 0.162 4.530 4.320 0.080 0.000 0.200 126 K C 0.458 177.067 176.600 0.015 0.000 1.083 126 K CA 1.191 57.470 56.287 -0.013 0.000 0.959 126 K CB 0.412 32.895 32.500 -0.029 0.000 0.994 126 K HN 0.384 nan 8.250 nan 0.000 0.492 127 N N -0.421 118.295 118.700 0.026 0.000 3.265 127 N HA 0.178 4.965 4.740 0.080 0.000 0.235 127 N C -3.191 172.349 175.510 0.050 0.000 1.343 127 N CA -1.171 51.901 53.050 0.037 0.000 0.904 127 N CB 1.365 39.863 38.487 0.018 0.000 1.492 127 N HN -0.257 nan 8.380 nan 0.000 0.504 128 P HA 0.439 nan 4.420 nan 0.000 0.274 128 P C -0.108 177.211 177.300 0.032 0.000 1.237 128 P CA 0.282 63.414 63.100 0.055 0.000 0.793 128 P CB 1.075 32.801 31.700 0.044 0.000 0.977 129 G N -0.862 107.955 108.800 0.029 0.000 2.554 129 G HA2 0.476 4.484 3.960 0.080 0.000 0.306 129 G HA3 0.476 4.484 3.960 0.080 0.000 0.306 129 G C -1.795 173.109 174.900 0.005 0.000 1.320 129 G CA -0.368 44.740 45.100 0.014 0.000 0.800 129 G HN 0.602 nan 8.290 nan 0.000 0.481 130 S N -0.921 114.779 115.700 -0.000 0.000 2.571 130 S HA 0.728 5.246 4.470 0.080 0.000 0.284 130 S C -1.119 173.481 174.600 -0.000 0.000 1.128 130 S CA -0.635 57.559 58.200 -0.010 0.000 0.970 130 S CB 0.927 64.110 63.200 -0.028 0.000 1.039 130 S HN 0.553 nan 8.310 nan 0.000 0.485 131 I N 4.319 124.884 120.570 -0.008 0.000 2.418 131 I HA 0.450 4.668 4.170 0.080 0.000 0.287 131 I C -0.960 175.144 176.117 -0.022 0.000 1.008 131 I CA -0.871 60.423 61.300 -0.009 0.000 1.104 131 I CB 2.042 40.033 38.000 -0.016 0.000 1.264 131 I HN 0.328 nan 8.210 nan 0.000 0.438 132 V N 7.548 127.445 119.914 -0.028 0.000 2.334 132 V HA 0.426 4.594 4.120 0.080 0.000 0.281 132 V C -0.017 176.029 176.094 -0.080 0.000 1.016 132 V CA -0.475 61.795 62.300 -0.051 0.000 0.832 132 V CB 1.458 33.254 31.823 -0.046 0.000 0.999 132 V HN 0.481 nan 8.190 nan 0.000 0.439 133 L N 3.911 125.097 121.223 -0.061 0.000 2.309 133 L HA 0.576 4.964 4.340 0.080 0.000 0.282 133 L C 0.319 177.148 176.870 -0.067 0.000 1.036 133 L CA -0.317 54.505 54.840 -0.031 0.000 0.806 133 L CB 1.926 43.980 42.059 -0.009 0.000 1.220 133 L HN 0.491 nan 8.230 nan 0.000 0.429 134 T N 2.240 116.753 114.554 -0.069 0.000 2.733 134 T HA 0.529 4.927 4.350 0.080 0.000 0.294 134 T C 0.444 175.123 174.700 -0.036 0.000 0.956 134 T CA -0.296 61.782 62.100 -0.037 0.000 0.987 134 T CB 1.672 70.576 68.868 0.060 0.000 0.920 134 T HN 0.756 nan 8.240 nan 0.000 0.470 135 A N 3.142 125.915 122.820 -0.078 0.000 3.748 135 A HA 0.932 5.300 4.320 0.080 0.000 0.180 135 A C 0.514 178.059 177.584 -0.066 0.000 1.758 135 A CA -0.399 51.564 52.037 -0.123 0.000 1.736 135 A CB 0.247 19.110 19.000 -0.228 0.000 1.559 135 A HN 0.814 nan 8.150 nan 0.000 0.575 136 S N -2.706 112.968 115.700 -0.042 0.000 2.678 136 S HA 0.263 4.781 4.470 0.080 0.000 0.290 136 S C 0.577 175.287 174.600 0.183 0.000 1.047 136 S CA 0.177 58.418 58.200 0.068 0.000 0.851 136 S CB 0.842 64.086 63.200 0.074 0.000 1.058 136 S HN 0.941 nan 8.310 nan 0.000 0.451 137 R N 2.364 123.016 120.500 0.253 0.000 2.170 137 R HA -0.043 4.345 4.340 0.080 0.000 0.242 137 R C 1.192 177.640 176.300 0.246 0.000 1.145 137 R CA 2.456 58.784 56.100 0.379 0.000 0.984 137 R CB -1.192 29.324 30.300 0.359 0.000 0.869 137 R HN 0.544 nan 8.270 nan 0.000 0.455 138 V N 2.020 122.052 119.914 0.197 0.000 3.241 138 V HA -0.200 3.968 4.120 0.080 0.000 0.269 138 V C 1.954 178.087 176.094 0.065 0.000 1.151 138 V CA 1.424 63.808 62.300 0.140 0.000 1.158 138 V CB -1.260 30.715 31.823 0.253 0.000 0.764 138 V HN 0.494 nan 8.190 nan 0.000 0.508 139 Y N 0.109 120.406 120.300 -0.005 0.000 2.483 139 Y HA -0.076 4.501 4.550 0.044 0.000 0.291 139 Y C 1.623 177.546 175.900 0.038 0.000 1.143 139 Y CA 1.207 59.288 58.100 -0.033 0.000 1.289 139 Y CB -0.533 37.891 38.460 -0.060 0.000 0.983 139 Y HN 0.278 nan 8.280 nan 0.000 0.556 140 L N 1.166 122.091 121.223 -0.497 0.000 2.612 140 L HA 0.363 4.751 4.340 0.080 0.000 0.230 140 L C 0.787 177.567 176.870 -0.151 0.000 1.140 140 L CA 0.300 54.870 54.840 -0.450 0.000 0.896 140 L CB -0.620 41.213 42.059 -0.376 0.000 1.065 140 L HN 0.509 nan 8.230 nan 0.000 0.447 141 G N 0.827 109.592 108.800 -0.059 0.000 2.911 141 G HA2 -0.142 3.866 3.960 0.080 0.000 0.686 141 G HA3 -0.142 3.866 3.960 0.080 0.000 0.686 141 G C -1.240 173.682 174.900 0.037 0.000 1.136 141 G CA -0.794 44.312 45.100 0.010 0.000 0.764 141 G HN 0.250 nan 8.290 nan 0.000 0.626 142 N N 0.134 118.873 118.700 0.066 0.000 2.431 142 N HA 0.496 5.283 4.740 0.080 0.000 0.275 142 N C -0.036 175.510 175.510 0.059 0.000 1.091 142 N CA -0.865 52.225 53.050 0.067 0.000 0.922 142 N CB 1.349 39.889 38.487 0.088 0.000 1.666 142 N HN 0.694 nan 8.380 nan 0.000 0.484 143 L N 2.269 123.525 121.223 0.055 0.000 2.578 143 L HA 0.180 4.568 4.340 0.080 0.000 0.279 143 L C 1.565 178.340 176.870 -0.159 0.000 1.227 143 L CA 1.167 56.031 54.840 0.041 0.000 0.900 143 L CB 0.033 42.161 42.059 0.115 0.000 1.144 143 L HN 1.003 nan 8.230 nan 0.000 0.496 144 G N 2.612 111.205 108.800 -0.345 0.000 2.155 144 G HA2 -0.300 3.708 3.960 0.080 0.000 0.257 144 G HA3 -0.300 3.708 3.960 0.080 0.000 0.257 144 G C 0.486 175.242 174.900 -0.239 0.000 0.983 144 G CA 0.335 45.081 45.100 -0.589 0.000 0.676 144 G HN 0.723 nan 8.290 nan 0.000 0.528 145 Q N -1.067 118.697 119.800 -0.060 0.000 2.144 145 Q HA 0.605 4.992 4.340 0.080 0.000 0.305 145 Q C 1.964 178.051 176.000 0.145 0.000 0.876 145 Q CA 0.266 56.104 55.803 0.058 0.000 1.130 145 Q CB 0.782 29.594 28.738 0.122 0.000 1.267 145 Q HN 0.563 nan 8.270 nan 0.000 0.433 146 A N 2.071 124.989 122.820 0.162 0.000 1.903 146 A HA -0.311 4.057 4.320 0.080 0.000 0.219 146 A C 1.935 179.731 177.584 0.353 0.000 1.191 146 A CA 2.436 54.630 52.037 0.261 0.000 0.638 146 A CB -0.486 18.688 19.000 0.289 0.000 0.823 146 A HN 0.615 nan 8.150 nan 0.000 0.451 147 N N -1.461 117.435 118.700 0.328 0.000 2.142 147 N HA -0.209 4.578 4.740 0.080 0.000 0.186 147 N C 1.676 177.150 175.510 -0.060 0.000 1.023 147 N CA 2.025 55.071 53.050 -0.006 0.000 0.852 147 N CB -0.950 37.558 38.487 0.035 0.000 0.998 147 N HN 0.531 nan 8.380 nan 0.000 0.424 148 Y N 1.146 121.412 120.300 -0.057 0.000 2.200 148 Y HA 0.130 4.731 4.550 0.085 0.000 0.290 148 Y C 2.650 178.547 175.900 -0.006 0.000 1.137 148 Y CA 1.437 59.510 58.100 -0.045 0.000 1.163 148 Y CB -0.724 37.726 38.460 -0.016 0.000 0.988 148 Y HN 0.192 nan 8.280 nan 0.000 0.518 149 A N 0.345 123.195 122.820 0.051 0.000 1.877 149 A HA -0.121 4.247 4.320 0.080 0.000 0.216 149 A C 2.452 180.032 177.584 -0.006 0.000 1.186 149 A CA 2.082 54.120 52.037 0.001 0.000 0.620 149 A CB -1.497 17.552 19.000 0.081 0.000 0.822 149 A HN 0.555 nan 8.150 nan 0.000 0.443 150 A N 0.234 123.066 122.820 0.021 0.000 1.902 150 A HA 0.080 4.447 4.320 0.080 0.000 0.217 150 A C 1.932 179.468 177.584 -0.080 0.000 1.181 150 A CA 1.530 53.581 52.037 0.023 0.000 0.623 150 A CB -1.168 17.898 19.000 0.112 0.000 0.818 150 A HN 0.968 nan 8.150 nan 0.000 0.443 154 G N 0.233 109.008 108.800 -0.041 0.000 2.422 154 G HA2 0.070 4.078 3.960 0.080 0.000 0.218 154 G HA3 0.070 4.078 3.960 0.080 0.000 0.218 154 G C 1.378 176.234 174.900 -0.074 0.000 1.140 154 G CA 1.707 46.776 45.100 -0.050 0.000 0.775 154 G HN 0.533 nan 8.290 nan 0.000 0.545 155 V N 0.470 120.326 119.914 -0.098 0.000 2.427 155 V HA -0.134 4.034 4.120 0.080 0.000 0.248 155 V C 2.981 178.991 176.094 -0.140 0.000 1.051 155 V CA 1.229 63.472 62.300 -0.095 0.000 1.048 155 V CB -0.037 31.730 31.823 -0.094 0.000 0.666 155 V HN 0.249 nan 8.190 nan 0.000 0.456 156 V N 0.904 120.679 119.914 -0.231 0.000 2.343 156 V HA -0.164 4.004 4.120 0.080 0.000 0.247 156 V C 2.599 178.594 176.094 -0.165 0.000 1.051 156 V CA 2.159 64.280 62.300 -0.298 0.000 1.036 156 V CB -1.260 30.206 31.823 -0.596 0.000 0.654 156 V HN 0.609 nan 8.190 nan 0.000 0.451 157 G N -0.313 108.420 108.800 -0.112 0.000 2.422 157 G HA2 -0.206 3.802 3.960 0.080 0.000 0.218 157 G HA3 -0.206 3.802 3.960 0.080 0.000 0.218 157 G C 1.553 176.425 174.900 -0.047 0.000 1.140 157 G CA 0.990 46.055 45.100 -0.058 0.000 0.775 157 G HN 0.444 nan 8.290 nan 0.000 0.545 158 L N 0.962 122.156 121.223 -0.047 0.000 2.005 158 L HA 0.037 4.425 4.340 0.080 0.000 0.207 158 L C 2.825 179.685 176.870 -0.016 0.000 1.072 158 L CA 2.612 57.442 54.840 -0.016 0.000 0.744 158 L CB -1.129 40.934 42.059 0.007 0.000 0.895 158 L HN 0.144 nan 8.230 nan 0.000 0.433 159 T N -0.047 114.480 114.554 -0.045 0.000 2.665 159 T HA -0.233 4.165 4.350 0.080 0.000 0.268 159 T C 2.000 176.676 174.700 -0.041 0.000 1.035 159 T CA 2.010 64.081 62.100 -0.049 0.000 1.151 159 T CB -0.258 68.561 68.868 -0.082 0.000 0.862 159 T HN 0.363 nan 8.240 nan 0.000 0.438 160 R N 0.371 120.842 120.500 -0.048 0.000 2.096 160 R HA -0.060 4.328 4.340 0.080 0.000 0.235 160 R C 2.774 179.063 176.300 -0.018 0.000 1.127 160 R CA 1.629 57.708 56.100 -0.035 0.000 0.968 160 R CB -0.611 29.669 30.300 -0.035 0.000 0.861 160 R HN 0.348 nan 8.270 nan 0.000 0.440 161 T N 1.374 115.922 114.554 -0.011 0.000 2.737 161 T HA -0.091 4.307 4.350 0.080 0.000 0.265 161 T C 1.688 176.397 174.700 0.016 0.000 1.038 161 T CA 0.897 63.000 62.100 0.004 0.000 1.144 161 T CB -0.145 68.727 68.868 0.008 0.000 0.866 161 T HN -0.014 nan 8.240 nan 0.000 0.434 162 L N 1.383 122.616 121.223 0.017 0.000 2.042 162 L HA 0.006 4.394 4.340 0.080 0.000 0.210 162 L C 2.834 179.717 176.870 0.021 0.000 1.076 162 L CA 1.573 56.427 54.840 0.024 0.000 0.749 162 L CB -1.413 40.653 42.059 0.012 0.000 0.893 162 L HN 0.258 nan 8.230 nan 0.000 0.432 163 A N -0.842 121.979 122.820 0.001 0.000 1.908 163 A HA -0.193 4.175 4.320 0.080 0.000 0.218 163 A C 2.345 179.929 177.584 -0.000 0.000 1.181 163 A CA 1.747 53.780 52.037 -0.007 0.000 0.627 163 A CB -0.778 18.204 19.000 -0.030 0.000 0.818 163 A HN 0.400 nan 8.150 nan 0.000 0.445 164 L N -0.891 120.333 121.223 0.001 0.000 2.093 164 L HA -0.186 4.202 4.340 0.080 0.000 0.208 164 L C 2.572 179.457 176.870 0.025 0.000 1.085 164 L CA 1.586 56.427 54.840 0.002 0.000 0.755 164 L CB -0.484 41.575 42.059 0.001 0.000 0.904 164 L HN 0.481 nan 8.230 nan 0.000 0.435 165 E N -0.149 120.084 120.200 0.054 0.000 2.158 165 E HA -0.099 4.299 4.350 0.080 0.000 0.191 165 E C 2.025 178.745 176.600 0.200 0.000 0.982 165 E CA 0.797 57.261 56.400 0.107 0.000 0.823 165 E CB 0.120 29.881 29.700 0.101 0.000 0.766 165 E HN 0.486 nan 8.360 nan 0.000 0.468 166 L N -0.146 121.182 121.223 0.175 0.000 2.585 166 L HA 0.195 4.583 4.340 0.080 0.000 0.226 166 L C 2.263 179.242 176.870 0.182 0.000 1.113 166 L CA 0.016 55.031 54.840 0.292 0.000 0.876 166 L CB 0.050 42.212 42.059 0.172 0.000 1.072 166 L HN 0.140 nan 8.230 nan 0.000 0.468 167 G N 1.846 110.677 108.800 0.052 0.000 2.469 167 G HA2 -0.294 3.714 3.960 0.080 0.000 0.219 167 G HA3 -0.294 3.714 3.960 0.080 0.000 0.219 167 G C 1.675 176.528 174.900 -0.078 0.000 1.150 167 G CA 0.961 46.051 45.100 -0.016 0.000 0.763 167 G HN 0.507 nan 8.290 nan 0.000 0.561 168 R N -0.684 119.685 120.500 -0.217 0.000 2.241 168 R HA -0.047 4.340 4.340 0.080 0.000 0.224 168 R C 1.461 177.451 176.300 -0.515 0.000 1.101 168 R CA 1.112 56.952 56.100 -0.432 0.000 0.995 168 R CB -0.473 29.426 30.300 -0.668 0.000 0.870 168 R HN 0.549 nan 8.270 nan 0.000 0.463 169 W N 0.838 122.133 121.300 -0.008 0.000 3.330 169 W HA 0.400 5.107 4.660 0.078 0.000 0.348 169 W C 0.807 177.321 176.519 -0.009 0.000 1.205 169 W CA 0.021 57.361 57.345 -0.009 0.000 1.841 169 W CB 0.471 29.923 29.460 -0.013 0.000 1.084 169 W HN 0.319 nan 8.180 nan 0.000 0.665 170 G N 1.353 110.218 108.800 0.110 0.000 2.179 170 G HA2 -0.333 3.675 3.960 0.080 0.000 0.257 170 G HA3 -0.333 3.675 3.960 0.080 0.000 0.257 170 G C -0.079 174.869 174.900 0.080 0.000 1.010 170 G CA -0.084 45.062 45.100 0.077 0.000 0.736 170 G HN 0.318 nan 8.290 nan 0.000 0.513 171 I N 0.681 121.314 120.570 0.106 0.000 2.330 171 I HA 0.389 4.606 4.170 0.080 0.000 0.289 171 I C 0.809 176.948 176.117 0.037 0.000 1.001 171 I CA -0.796 60.548 61.300 0.073 0.000 1.193 171 I CB 1.076 39.131 38.000 0.091 0.000 1.345 171 I HN 0.016 nan 8.210 nan 0.000 0.461 172 R N 5.013 125.517 120.500 0.007 0.000 2.457 172 R HA 0.700 5.088 4.340 0.080 0.000 0.284 172 R C -1.071 175.216 176.300 -0.021 0.000 1.024 172 R CA -0.745 55.343 56.100 -0.019 0.000 1.025 172 R CB 1.963 32.238 30.300 -0.043 0.000 1.063 172 R HN 0.333 nan 8.270 nan 0.000 0.493 173 V N 3.060 122.956 119.914 -0.029 0.000 2.482 173 V HA 0.374 4.542 4.120 0.080 0.000 0.295 173 V C -0.564 175.505 176.094 -0.043 0.000 1.026 173 V CA -0.955 61.327 62.300 -0.031 0.000 0.856 173 V CB 1.581 33.390 31.823 -0.024 0.000 1.001 173 V HN 0.772 nan 8.190 nan 0.000 0.424 174 N N 1.487 120.161 118.700 -0.044 0.000 2.357 174 N HA 0.587 5.375 4.740 0.080 0.000 0.284 174 N C -0.996 174.480 175.510 -0.057 0.000 1.236 174 N CA -0.468 52.553 53.050 -0.048 0.000 0.774 174 N CB 2.649 41.115 38.487 -0.034 0.000 1.534 174 N HN 0.649 nan 8.380 nan 0.000 0.478 175 T N 0.627 115.133 114.554 -0.079 0.000 2.861 175 T HA 0.576 4.974 4.350 0.080 0.000 0.287 175 T C -0.658 173.974 174.700 -0.114 0.000 1.003 175 T CA -0.545 61.491 62.100 -0.107 0.000 0.977 175 T CB 0.493 69.263 68.868 -0.162 0.000 0.996 175 T HN 0.231 nan 8.240 nan 0.000 0.448 176 L N 3.655 124.830 121.223 -0.080 0.000 2.350 176 L HA 0.713 5.101 4.340 0.080 0.000 0.275 176 L C 0.464 177.269 176.870 -0.108 0.000 1.099 176 L CA -0.807 54.004 54.840 -0.049 0.000 0.808 176 L CB 1.359 43.445 42.059 0.046 0.000 1.149 176 L HN 0.834 nan 8.230 nan 0.000 0.442 177 A N 4.456 127.185 122.820 -0.151 0.000 2.978 177 A HA 0.513 4.881 4.320 0.080 0.000 0.341 177 A C -2.474 175.128 177.584 0.030 0.000 1.105 177 A CA -1.329 50.607 52.037 -0.169 0.000 0.819 177 A CB -0.118 18.513 19.000 -0.614 0.000 1.080 177 A HN 0.352 nan 8.150 nan 0.000 0.476 178 P HA 0.261 nan 4.420 nan 0.000 0.272 178 P C 0.605 178.006 177.300 0.167 0.000 1.230 178 P CA 0.492 63.665 63.100 0.122 0.000 0.788 178 P CB 1.507 33.260 31.700 0.087 0.000 0.949 179 G N 0.945 109.848 108.800 0.172 0.000 3.365 179 G HA2 0.225 4.232 3.960 0.080 0.000 0.185 179 G HA3 0.225 4.232 3.960 0.080 0.000 0.185 179 G C -1.007 174.019 174.900 0.210 0.000 1.565 179 G CA -0.293 44.933 45.100 0.209 0.000 0.984 179 G HN 0.448 nan 8.290 nan 0.000 0.604 180 F N 1.990 121.983 119.950 0.072 0.000 2.404 180 F HA 0.480 5.053 4.527 0.077 0.000 0.359 180 F C -0.470 175.352 175.800 0.036 0.000 1.134 180 F CA -1.691 56.337 58.000 0.047 0.000 1.160 180 F CB 0.231 39.252 39.000 0.036 0.000 1.186 180 F HN -0.143 nan 8.300 nan 0.000 0.526 181 I N 4.935 125.238 120.570 -0.444 0.000 2.354 181 I HA 0.158 4.376 4.170 0.080 0.000 0.292 181 I C 0.050 175.815 176.117 -0.586 0.000 0.989 181 I CA -0.944 60.122 61.300 -0.390 0.000 1.188 181 I CB 1.154 39.035 38.000 -0.198 0.000 1.342 181 I HN 0.430 nan 8.210 nan 0.000 0.457 182 E N 5.119 125.049 120.200 -0.451 0.000 2.238 182 E HA 0.193 4.591 4.350 0.080 0.000 0.264 182 E C -0.138 176.327 176.600 -0.226 0.000 1.136 182 E CA 0.218 56.410 56.400 -0.347 0.000 0.929 182 E CB 0.243 29.838 29.700 -0.174 0.000 1.010 182 E HN 0.760 nan 8.360 nan 0.000 0.440 183 T N 1.715 116.141 114.554 -0.212 0.000 2.742 183 T HA 0.648 5.046 4.350 0.080 0.000 0.282 183 T C 0.044 174.689 174.700 -0.091 0.000 1.025 183 T CA -1.192 60.826 62.100 -0.136 0.000 1.020 183 T CB 0.997 69.784 68.868 -0.134 0.000 1.317 183 T HN 0.154 nan 8.240 nan 0.000 0.538 187 A N 2.148 124.983 122.820 0.024 0.000 1.902 187 A HA 0.062 4.430 4.320 0.080 0.000 0.217 187 A C 2.126 179.732 177.584 0.037 0.000 1.181 187 A CA 1.838 53.894 52.037 0.032 0.000 0.623 187 A CB -0.582 18.420 19.000 0.002 0.000 0.818 187 A HN 0.368 nan 8.150 nan 0.000 0.443 188 K N -0.381 120.031 120.400 0.021 0.000 2.365 188 K HA 0.147 4.515 4.320 0.080 0.000 0.199 188 K C 0.345 176.959 176.600 0.024 0.000 1.045 188 K CA -0.028 56.268 56.287 0.015 0.000 0.962 188 K CB -0.442 32.057 32.500 -0.001 0.000 0.759 188 K HN 0.264 nan 8.250 nan 0.000 0.469 189 V N 4.314 124.256 119.914 0.047 0.000 2.644 189 V HA -0.032 4.135 4.120 0.080 0.000 0.305 189 V C -1.880 174.233 176.094 0.031 0.000 1.053 189 V CA -1.102 61.227 62.300 0.048 0.000 1.186 189 V CB 0.010 31.896 31.823 0.105 0.000 0.895 189 V HN 0.248 nan 8.190 nan 0.000 0.490 190 P HA 0.053 nan 4.420 nan 0.000 0.267 190 P C 0.628 177.925 177.300 -0.006 0.000 1.200 190 P CA -0.156 62.946 63.100 0.003 0.000 0.772 190 P CB 0.864 32.564 31.700 -0.000 0.000 0.855 191 E N 1.845 122.043 120.200 -0.003 0.000 2.160 191 E HA -0.192 4.206 4.350 0.080 0.000 0.195 191 E C 1.703 178.286 176.600 -0.028 0.000 0.991 191 E CA 1.174 57.567 56.400 -0.012 0.000 0.810 191 E CB -0.152 29.546 29.700 -0.004 0.000 0.742 191 E HN 0.385 nan 8.360 nan 0.000 0.466 192 K N 0.454 120.842 120.400 -0.020 0.000 2.034 192 K HA -0.147 4.220 4.320 0.080 0.000 0.214 192 K C 2.236 178.808 176.600 -0.047 0.000 1.051 192 K CA 1.012 57.286 56.287 -0.022 0.000 0.931 192 K CB -0.750 31.746 32.500 -0.007 0.000 0.715 192 K HN 0.061 nan 8.250 nan 0.000 0.446 193 V N 0.991 120.870 119.914 -0.059 0.000 2.261 193 V HA -0.263 3.905 4.120 0.080 0.000 0.246 193 V C 2.655 178.633 176.094 -0.194 0.000 1.047 193 V CA 2.164 64.401 62.300 -0.106 0.000 1.015 193 V CB -0.543 31.225 31.823 -0.092 0.000 0.642 193 V HN 0.375 nan 8.190 nan 0.000 0.446 194 R N 0.492 120.879 120.500 -0.189 0.000 2.115 194 R HA -0.267 4.121 4.340 0.080 0.000 0.239 194 R C 2.271 178.450 176.300 -0.201 0.000 1.133 194 R CA 2.563 58.510 56.100 -0.255 0.000 0.935 194 R CB -0.495 29.750 30.300 -0.091 0.000 0.853 194 R HN 0.626 nan 8.270 nan 0.000 0.433 195 E N -0.194 119.941 120.200 -0.108 0.000 2.097 195 E HA -0.271 4.126 4.350 0.080 0.000 0.196 195 E C 2.010 178.558 176.600 -0.086 0.000 1.000 195 E CA 1.655 58.011 56.400 -0.074 0.000 0.804 195 E CB -0.077 29.597 29.700 -0.043 0.000 0.740 195 E HN 0.176 nan 8.360 nan 0.000 0.454 196 K N 0.724 121.065 120.400 -0.098 0.000 2.097 196 K HA -0.089 4.279 4.320 0.080 0.000 0.205 196 K C 1.788 178.319 176.600 -0.116 0.000 1.050 196 K CA 1.301 57.536 56.287 -0.085 0.000 0.938 196 K CB -0.249 32.209 32.500 -0.070 0.000 0.718 196 K HN 0.122 nan 8.250 nan 0.000 0.442 197 A N 0.529 123.222 122.820 -0.212 0.000 1.854 197 A HA -0.057 4.311 4.320 0.080 0.000 0.214 197 A C 2.240 179.726 177.584 -0.163 0.000 1.192 197 A CA 1.550 53.430 52.037 -0.262 0.000 0.611 197 A CB -0.665 17.951 19.000 -0.639 0.000 0.832 197 A HN 0.299 nan 8.150 nan 0.000 0.442 198 I N -0.054 120.418 120.570 -0.163 0.000 2.286 198 I HA -0.289 3.929 4.170 0.080 0.000 0.248 198 I C 2.918 179.018 176.117 -0.029 0.000 1.115 198 I CA 1.002 62.270 61.300 -0.054 0.000 1.392 198 I CB -0.276 37.706 38.000 -0.031 0.000 1.065 198 I HN 0.372 nan 8.210 nan 0.000 0.418 199 A N 0.597 123.391 122.820 -0.043 0.000 1.972 199 A HA -0.088 4.280 4.320 0.080 0.000 0.219 199 A C 2.282 179.856 177.584 -0.018 0.000 1.169 199 A CA 1.728 53.751 52.037 -0.025 0.000 0.635 199 A CB -0.580 18.404 19.000 -0.027 0.000 0.810 199 A HN 0.432 nan 8.150 nan 0.000 0.446 200 A N -0.998 121.808 122.820 -0.024 0.000 2.278 200 A HA 0.364 4.732 4.320 0.080 0.000 0.212 200 A C 0.644 178.227 177.584 -0.000 0.000 1.213 200 A CA 0.517 52.547 52.037 -0.013 0.000 0.840 200 A CB -0.366 18.624 19.000 -0.016 0.000 0.866 200 A HN 0.229 nan 8.150 nan 0.000 0.489 201 T N 1.477 116.035 114.554 0.007 0.000 2.770 201 T HA 0.353 4.751 4.350 0.080 0.000 0.297 201 T C -1.998 172.715 174.700 0.021 0.000 0.997 201 T CA -1.021 61.095 62.100 0.026 0.000 0.949 201 T CB 1.599 70.498 68.868 0.051 0.000 0.941 201 T HN 0.018 nan 8.240 nan 0.000 0.457 202 P HA -0.073 nan 4.420 nan 0.000 0.216 202 P C 1.307 178.618 177.300 0.018 0.000 1.154 202 P CA 0.988 64.095 63.100 0.012 0.000 0.865 202 P CB 0.108 31.812 31.700 0.007 0.000 0.789 203 L N -2.327 118.912 121.223 0.027 0.000 2.622 203 L HA 0.078 4.466 4.340 0.080 0.000 0.233 203 L C 1.330 178.220 176.870 0.034 0.000 1.156 203 L CA 0.690 55.548 54.840 0.030 0.000 0.866 203 L CB -1.387 40.695 42.059 0.038 0.000 0.980 203 L HN 0.157 nan 8.230 nan 0.000 0.448 204 G N 1.998 110.818 108.800 0.033 0.000 2.341 204 G HA2 -0.309 3.698 3.960 0.080 0.000 0.292 204 G HA3 -0.309 3.698 3.960 0.080 0.000 0.292 204 G C 0.292 175.219 174.900 0.046 0.000 1.021 204 G CA 0.953 46.072 45.100 0.032 0.000 0.905 204 G HN 0.650 nan 8.290 nan 0.000 0.508 205 R N -2.403 118.138 120.500 0.069 0.000 2.741 205 R HA 0.798 5.185 4.340 0.080 0.000 0.274 205 R C -0.146 176.245 176.300 0.152 0.000 1.029 205 R CA -0.533 55.623 56.100 0.093 0.000 0.880 205 R CB 0.221 30.563 30.300 0.071 0.000 1.264 205 R HN 1.104 nan 8.270 nan 0.000 0.465 206 A N 0.465 123.400 122.820 0.191 0.000 2.271 206 A HA 0.706 5.074 4.320 0.080 0.000 0.288 206 A C 0.278 177.913 177.584 0.086 0.000 1.094 206 A CA -0.057 52.129 52.037 0.248 0.000 0.828 206 A CB 0.699 19.843 19.000 0.240 0.000 1.091 206 A HN 0.817 nan 8.150 nan 0.000 0.493 207 G N -0.136 108.678 108.800 0.024 0.000 2.504 207 G HA2 0.537 4.545 3.960 0.080 0.000 0.288 207 G HA3 0.537 4.545 3.960 0.080 0.000 0.288 207 G C -0.477 174.393 174.900 -0.050 0.000 1.182 207 G CA -0.643 44.459 45.100 0.004 0.000 0.894 207 G HN 0.716 nan 8.290 nan 0.000 0.521 208 K N 1.473 121.861 120.400 -0.021 0.000 2.203 208 K HA 0.332 4.700 4.320 0.080 0.000 0.251 208 K C -1.571 175.003 176.600 -0.043 0.000 0.944 208 K CA -1.842 54.422 56.287 -0.038 0.000 0.829 208 K CB 2.939 35.436 32.500 -0.005 0.000 1.125 208 K HN 0.169 nan 8.250 nan 0.000 0.430 209 P HA -0.232 nan 4.420 nan 0.000 0.216 209 P C 1.261 178.516 177.300 -0.074 0.000 1.150 209 P CA 1.262 64.299 63.100 -0.106 0.000 0.843 209 P CB 0.257 31.872 31.700 -0.143 0.000 0.787 210 L N -0.029 121.168 121.223 -0.044 0.000 2.079 210 L HA -0.182 4.206 4.340 0.080 0.000 0.210 210 L C 2.440 179.344 176.870 0.057 0.000 1.081 210 L CA 1.820 56.637 54.840 -0.038 0.000 0.752 210 L CB -0.528 41.534 42.059 0.005 0.000 0.896 210 L HN -0.002 nan 8.230 nan 0.000 0.433 211 E N -1.076 119.194 120.200 0.117 0.000 2.150 211 E HA -0.198 4.200 4.350 0.080 0.000 0.193 211 E C 2.125 178.824 176.600 0.166 0.000 0.985 211 E CA 1.211 57.724 56.400 0.189 0.000 0.814 211 E CB 0.041 29.812 29.700 0.119 0.000 0.752 211 E HN 0.364 nan 8.360 nan 0.000 0.466 212 V N 1.117 121.084 119.914 0.089 0.000 2.548 212 V HA -0.182 3.985 4.120 0.080 0.000 0.249 212 V C 2.254 178.429 176.094 0.136 0.000 1.055 212 V CA 1.536 63.895 62.300 0.099 0.000 1.065 212 V CB -0.456 31.385 31.823 0.030 0.000 0.681 212 V HN 0.292 nan 8.190 nan 0.000 0.462 213 A N -0.968 121.891 122.820 0.064 0.000 1.902 213 A HA -0.247 4.121 4.320 0.080 0.000 0.217 213 A C 2.085 179.764 177.584 0.158 0.000 1.181 213 A CA 1.841 53.913 52.037 0.058 0.000 0.623 213 A CB -0.811 18.130 19.000 -0.098 0.000 0.818 213 A HN 0.583 nan 8.150 nan 0.000 0.443 214 Y N -0.236 120.166 120.300 0.170 0.000 2.224 214 Y HA -0.166 4.431 4.550 0.078 0.000 0.289 214 Y C 2.880 178.897 175.900 0.195 0.000 1.146 214 Y CA 0.841 59.041 58.100 0.167 0.000 1.182 214 Y CB -0.142 38.377 38.460 0.098 0.000 0.983 214 Y HN 0.382 nan 8.280 nan 0.000 0.524 215 A N -0.058 122.962 122.820 0.333 0.000 1.898 215 A HA -0.156 4.212 4.320 0.080 0.000 0.216 215 A C 2.373 180.152 177.584 0.325 0.000 1.181 215 A CA 1.610 53.822 52.037 0.292 0.000 0.620 215 A CB -1.123 18.007 19.000 0.217 0.000 0.819 215 A HN 0.420 nan 8.150 nan 0.000 0.442 216 A N -0.344 122.664 122.820 0.314 0.000 1.902 216 A HA -0.042 4.326 4.320 0.080 0.000 0.217 216 A C 2.193 180.019 177.584 0.402 0.000 1.181 216 A CA 1.401 53.638 52.037 0.333 0.000 0.623 216 A CB -0.619 18.584 19.000 0.339 0.000 0.818 216 A HN 0.520 nan 8.150 nan 0.000 0.443 217 L N -1.671 119.806 121.223 0.422 0.000 2.012 217 L HA -0.197 4.191 4.340 0.080 0.000 0.210 217 L C 2.457 179.401 176.870 0.124 0.000 1.073 217 L CA 2.307 57.222 54.840 0.125 0.000 0.748 217 L CB -0.404 41.754 42.059 0.166 0.000 0.891 217 L HN 0.507 nan 8.230 nan 0.000 0.431 218 F N 0.541 120.549 119.950 0.097 0.000 2.069 218 F HA -0.265 4.307 4.527 0.075 0.000 0.298 218 F C 2.169 177.997 175.800 0.047 0.000 1.113 218 F CA 1.791 59.831 58.000 0.067 0.000 1.214 218 F CB -0.406 38.647 39.000 0.088 0.000 0.978 218 F HN -0.042 nan 8.300 nan 0.000 0.474 219 L N -0.370 120.841 121.223 -0.020 0.000 2.201 219 L HA -0.164 4.224 4.340 0.080 0.000 0.212 219 L C 2.394 179.189 176.870 -0.126 0.000 1.105 219 L CA 0.974 55.722 54.840 -0.153 0.000 0.775 219 L CB -0.569 41.500 42.059 0.016 0.000 0.913 219 L HN 0.302 nan 8.230 nan 0.000 0.440 220 L N -0.742 120.451 121.223 -0.050 0.000 2.249 220 L HA 0.044 4.432 4.340 0.080 0.000 0.207 220 L C 1.762 178.564 176.870 -0.114 0.000 1.090 220 L CA 0.140 54.949 54.840 -0.051 0.000 0.802 220 L CB 0.185 42.260 42.059 0.025 0.000 0.947 220 L HN 0.279 nan 8.230 nan 0.000 0.453 221 S N -1.299 114.311 115.700 -0.150 0.000 2.600 221 S HA 0.009 4.527 4.470 0.080 0.000 0.265 221 S C 0.671 175.193 174.600 -0.131 0.000 1.325 221 S CA -0.355 57.763 58.200 -0.137 0.000 1.002 221 S CB 0.584 63.720 63.200 -0.107 0.000 0.921 221 S HN 0.207 nan 8.310 nan 0.000 0.554 222 D N 0.614 120.962 120.400 -0.087 0.000 2.392 222 D HA -0.012 4.676 4.640 0.080 0.000 0.228 222 D C 1.341 177.600 176.300 -0.068 0.000 1.003 222 D CA 0.623 54.583 54.000 -0.066 0.000 0.917 222 D CB -0.167 40.612 40.800 -0.036 0.000 0.890 222 D HN 0.725 nan 8.370 nan 0.000 0.532 223 E N 0.061 120.208 120.200 -0.088 0.000 2.208 223 E HA -0.069 4.329 4.350 0.080 0.000 0.193 223 E C 1.168 177.671 176.600 -0.162 0.000 0.988 223 E CA 0.658 57.031 56.400 -0.046 0.000 0.828 223 E CB 0.161 29.906 29.700 0.076 0.000 0.763 223 E HN 0.154 nan 8.360 nan 0.000 0.478 224 S N -0.053 115.407 115.700 -0.400 0.000 2.561 224 S HA 0.082 4.600 4.470 0.080 0.000 0.245 224 S C 1.472 175.962 174.600 -0.184 0.000 1.001 224 S CA 0.012 57.924 58.200 -0.480 0.000 1.002 224 S CB 0.359 62.991 63.200 -0.948 0.000 0.805 224 S HN 0.136 nan 8.310 nan 0.000 0.458 225 S N 0.801 116.457 115.700 -0.073 0.000 2.420 225 S HA -0.091 4.427 4.470 0.080 0.000 0.237 225 S C 0.752 175.420 174.600 0.113 0.000 1.023 225 S CA 0.615 58.821 58.200 0.010 0.000 0.991 225 S CB -0.697 62.522 63.200 0.030 0.000 0.792 225 S HN 0.584 nan 8.310 nan 0.000 0.488 226 F N 1.604 121.523 119.950 -0.052 0.000 2.750 226 F HA 0.564 5.142 4.527 0.084 0.000 0.297 226 F C -0.331 175.457 175.800 -0.020 0.000 1.138 226 F CA -1.816 56.168 58.000 -0.026 0.000 1.346 226 F CB 0.161 39.156 39.000 -0.009 0.000 0.965 226 F HN 0.055 nan 8.300 nan 0.000 0.514 227 I N 0.485 120.997 120.570 -0.097 0.000 2.418 227 I HA 0.360 4.578 4.170 0.080 0.000 0.287 227 I C -0.112 175.929 176.117 -0.127 0.000 1.008 227 I CA -0.381 60.846 61.300 -0.122 0.000 1.104 227 I CB 1.966 39.934 38.000 -0.053 0.000 1.264 227 I HN -0.119 nan 8.210 nan 0.000 0.438 228 T N 3.134 117.606 114.554 -0.137 0.000 2.853 228 T HA 0.551 4.949 4.350 0.080 0.000 0.311 228 T C 0.366 175.017 174.700 -0.082 0.000 1.307 228 T CA 0.330 62.369 62.100 -0.102 0.000 1.019 228 T CB 1.594 70.397 68.868 -0.108 0.000 1.264 228 T HN 0.983 nan 8.240 nan 0.000 0.497 229 G N 2.495 111.258 108.800 -0.061 0.000 2.179 229 G HA2 -0.171 3.837 3.960 0.080 0.000 0.257 229 G HA3 -0.171 3.837 3.960 0.080 0.000 0.257 229 G C -0.057 174.816 174.900 -0.045 0.000 1.010 229 G CA 0.328 45.396 45.100 -0.053 0.000 0.736 229 G HN 0.678 nan 8.290 nan 0.000 0.513 230 Q N -0.970 118.807 119.800 -0.039 0.000 2.215 230 Q HA 0.683 5.071 4.340 0.080 0.000 0.256 230 Q C -0.051 175.922 176.000 -0.045 0.000 0.972 230 Q CA -0.759 55.034 55.803 -0.017 0.000 0.889 230 Q CB 2.347 31.096 28.738 0.019 0.000 1.281 230 Q HN 0.274 nan 8.270 nan 0.000 0.456 231 V N 2.619 122.508 119.914 -0.042 0.000 2.350 231 V HA 0.239 4.407 4.120 0.080 0.000 0.285 231 V C -0.752 175.284 176.094 -0.096 0.000 1.014 231 V CA -0.706 61.500 62.300 -0.156 0.000 0.831 231 V CB 1.421 33.099 31.823 -0.240 0.000 1.000 231 V HN 0.504 nan 8.190 nan 0.000 0.433 232 L N 6.576 127.744 121.223 -0.091 0.000 2.264 232 L HA 0.611 4.999 4.340 0.080 0.000 0.287 232 L C -0.628 176.241 176.870 -0.001 0.000 1.039 232 L CA 0.101 54.967 54.840 0.044 0.000 0.829 232 L CB 0.473 42.596 42.059 0.108 0.000 1.211 232 L HN 0.413 nan 8.230 nan 0.000 0.427 233 F N 4.651 124.659 119.950 0.097 0.000 2.456 233 F HA 0.352 4.908 4.527 0.049 0.000 0.358 233 F C 0.631 176.484 175.800 0.088 0.000 1.095 233 F CA -0.160 57.900 58.000 0.101 0.000 1.216 233 F CB 0.995 40.055 39.000 0.100 0.000 1.125 233 F HN 0.112 nan 8.300 nan 0.000 0.549 234 V N 3.171 123.231 119.914 0.244 0.000 2.320 234 V HA 0.183 4.351 4.120 0.080 0.000 0.257 234 V C -0.528 175.670 176.094 0.174 0.000 0.996 234 V CA -0.523 61.881 62.300 0.174 0.000 0.928 234 V CB 0.307 32.210 31.823 0.134 0.000 1.169 234 V HN 0.807 nan 8.190 nan 0.000 0.475 235 D N 0.738 121.255 120.400 0.195 0.000 2.582 235 D HA 0.194 4.882 4.640 0.080 0.000 0.246 235 D C 1.350 177.729 176.300 0.132 0.000 1.334 235 D CA 0.230 54.337 54.000 0.179 0.000 0.805 235 D CB 0.567 41.503 40.800 0.226 0.000 1.087 235 D HN 0.517 nan 8.370 nan 0.000 0.499 236 G N 0.315 109.180 108.800 0.108 0.000 2.212 236 G HA2 -0.104 3.904 3.960 0.080 0.000 0.267 236 G HA3 -0.104 3.904 3.960 0.080 0.000 0.267 236 G C 1.247 176.180 174.900 0.055 0.000 1.002 236 G CA 0.724 45.871 45.100 0.078 0.000 0.729 236 G HN 1.494 nan 8.290 nan 0.000 0.517 237 G N -1.018 107.810 108.800 0.047 0.000 2.157 237 G HA2 -0.186 3.822 3.960 0.080 0.000 0.239 237 G HA3 -0.186 3.822 3.960 0.080 0.000 0.239 237 G C 1.077 175.974 174.900 -0.005 0.000 0.982 237 G CA 1.285 46.390 45.100 0.007 0.000 0.650 237 G HN 1.544 nan 8.290 nan 0.000 0.527 238 R N 0.828 121.343 120.500 0.025 0.000 2.159 238 R HA -0.014 4.374 4.340 0.080 0.000 0.237 238 R C 2.189 178.479 176.300 -0.017 0.000 1.131 238 R CA 2.687 58.800 56.100 0.022 0.000 0.982 238 R CB -0.879 29.462 30.300 0.069 0.000 0.868 238 R HN 0.374 nan 8.270 nan 0.000 0.453 239 T N -0.588 113.926 114.554 -0.067 0.000 3.107 239 T HA 0.237 4.635 4.350 0.080 0.000 0.249 239 T C 1.454 176.039 174.700 -0.192 0.000 1.096 239 T CA 0.151 62.156 62.100 -0.158 0.000 1.012 239 T CB -0.173 68.493 68.868 -0.336 0.000 0.977 239 T HN 0.230 nan 8.240 nan 0.000 0.527 240 I N 0.269 120.758 120.570 -0.136 0.000 2.226 240 I HA 0.029 4.247 4.170 0.080 0.000 0.245 240 I C 2.367 178.435 176.117 -0.082 0.000 1.100 240 I CA 1.550 62.783 61.300 -0.113 0.000 1.374 240 I CB -0.063 37.894 38.000 -0.071 0.000 1.057 240 I HN 0.372 nan 8.210 nan 0.000 0.413 241 G N -0.793 107.972 108.800 -0.059 0.000 3.443 241 G HA2 0.561 4.569 3.960 0.080 0.000 0.252 241 G HA3 0.561 4.569 3.960 0.080 0.000 0.252 241 G C 0.460 175.341 174.900 -0.033 0.000 1.015 241 G CA 0.463 45.538 45.100 -0.042 0.000 0.891 241 G HN 0.524 nan 8.290 nan 0.000 0.510 242 A N 0.000 122.799 122.820 -0.035 0.000 2.254 242 A HA 0.000 4.368 4.320 0.080 0.000 0.244 242 A CA 0.000 52.025 52.037 -0.021 0.000 0.836 242 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 242 A HN 0.000 nan 8.150 nan 0.000 0.486