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 2nv2_1_G DATA FIRST_RESID 2 DATA SEQUENCE AQTGTERVKR GMAEMQKGGV IMDVINAEQA KIAEEAGAVA VMALERVPAD DATA SEQUENCE IRAAGGVARM ADPTIVEEVM NAVSIPVMAK ARIGHIVEAR VLEAMGVDYI DATA SEQUENCE DESEVLTPAD EEFHLNKNEY TVPFVCGCRD LGEATRRIAE GASMLRTKGE DATA SEQUENCE PGTGNIVEAV RHMRKVNAQV RKVVAMSEDE LMTEAKNLGA PYELLLQIKK DATA SEQUENCE DGKLPVVNFA AGGVATPADA ALMMQLGADG VFVGSGIFKS DNPAKFAKAI DATA SEQUENCE VEATTHFTDY KLIAELSK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.587 177.584 0.004 0.000 1.274 2 A CA 0.000 52.040 52.037 0.004 0.000 0.836 2 A CB 0.000 19.002 19.000 0.004 0.000 0.831 3 Q N 1.401 121.204 119.800 0.006 0.000 2.333 3 Q HA 0.660 5.001 4.340 0.001 0.000 0.267 3 Q C 0.160 176.164 176.000 0.007 0.000 1.012 3 Q CA -0.683 55.124 55.803 0.006 0.000 0.824 3 Q CB 2.384 31.127 28.738 0.007 0.000 1.290 3 Q HN 0.879 nan 8.270 nan 0.000 0.449 4 T N -2.148 112.410 114.554 0.006 0.000 2.912 4 T HA 0.552 4.903 4.350 0.001 0.000 0.280 4 T C 1.013 175.719 174.700 0.010 0.000 0.989 4 T CA -0.002 62.102 62.100 0.006 0.000 0.995 4 T CB 1.223 70.093 68.868 0.004 0.000 1.077 4 T HN 0.930 nan 8.240 nan 0.000 0.531 5 G N 1.278 110.084 108.800 0.010 0.000 2.258 5 G HA2 -0.249 3.711 3.960 0.001 0.000 0.274 5 G HA3 -0.249 3.711 3.960 0.001 0.000 0.274 5 G C 0.275 175.188 174.900 0.022 0.000 1.021 5 G CA 0.633 45.744 45.100 0.017 0.000 0.798 5 G HN 1.527 nan 8.290 nan 0.000 0.507 6 T N -3.138 111.427 114.554 0.018 0.000 2.868 6 T HA 0.491 4.842 4.350 0.001 0.000 0.292 6 T C 1.275 175.990 174.700 0.025 0.000 1.028 6 T CA 0.528 62.640 62.100 0.021 0.000 1.059 6 T CB 1.766 70.645 68.868 0.018 0.000 0.991 6 T HN 0.398 nan 8.240 nan 0.000 0.531 7 E N 0.811 121.028 120.200 0.028 0.000 2.097 7 E HA -0.275 4.076 4.350 0.001 0.000 0.196 7 E C 2.235 178.857 176.600 0.036 0.000 1.000 7 E CA 1.130 57.550 56.400 0.034 0.000 0.804 7 E CB -0.093 29.625 29.700 0.031 0.000 0.740 7 E HN 0.723 nan 8.360 nan 0.000 0.454 8 R N 0.218 120.736 120.500 0.030 0.000 2.092 8 R HA -0.109 4.232 4.340 0.001 0.000 0.231 8 R C 2.288 178.609 176.300 0.035 0.000 1.119 8 R CA 1.315 57.434 56.100 0.031 0.000 0.970 8 R CB -0.111 30.203 30.300 0.025 0.000 0.864 8 R HN 0.147 nan 8.270 nan 0.000 0.440 9 V N 1.441 121.372 119.914 0.029 0.000 2.307 9 V HA -0.234 3.887 4.120 0.001 0.000 0.245 9 V C 2.223 178.336 176.094 0.032 0.000 1.045 9 V CA 1.908 64.224 62.300 0.027 0.000 1.024 9 V CB -0.355 31.478 31.823 0.017 0.000 0.651 9 V HN 0.369 nan 8.190 nan 0.000 0.449 10 K N -0.223 120.191 120.400 0.024 0.000 2.026 10 K HA -0.165 4.156 4.320 0.001 0.000 0.208 10 K C 2.355 179.010 176.600 0.091 0.000 1.048 10 K CA 1.619 57.912 56.287 0.009 0.000 0.929 10 K CB -0.251 32.253 32.500 0.007 0.000 0.713 10 K HN 0.375 nan 8.250 nan 0.000 0.439 11 R N -0.169 120.388 120.500 0.095 0.000 2.115 11 R HA -0.043 4.298 4.340 0.001 0.000 0.226 11 R C 2.470 178.835 176.300 0.109 0.000 1.100 11 R CA 1.072 57.244 56.100 0.120 0.000 0.980 11 R CB -0.336 30.014 30.300 0.083 0.000 0.875 11 R HN 0.307 nan 8.270 nan 0.000 0.445 12 G N 1.290 110.140 108.800 0.083 0.000 2.422 12 G HA2 -0.308 3.653 3.960 0.001 0.000 0.218 12 G HA3 -0.308 3.653 3.960 0.001 0.000 0.218 12 G C 1.401 176.348 174.900 0.079 0.000 1.146 12 G CA 0.739 45.879 45.100 0.066 0.000 0.769 12 G HN 0.200 nan 8.290 nan 0.000 0.547 13 M N 1.667 121.335 119.600 0.114 0.000 2.149 13 M HA 0.113 4.593 4.480 0.001 0.000 0.261 13 M C 2.533 178.902 176.300 0.116 0.000 1.064 13 M CA 1.852 57.239 55.300 0.145 0.000 1.102 13 M CB -0.309 32.426 32.600 0.225 0.000 1.369 13 M HN 0.196 nan 8.290 nan 0.000 0.408 14 A N -0.406 122.488 122.820 0.123 0.000 1.929 14 A HA -0.083 4.237 4.320 0.001 0.000 0.216 14 A C 1.980 179.558 177.584 -0.011 0.000 1.176 14 A CA 1.507 53.505 52.037 -0.064 0.000 0.628 14 A CB -0.725 18.230 19.000 -0.074 0.000 0.816 14 A HN 0.582 nan 8.150 nan 0.000 0.444 15 E N -0.262 119.962 120.200 0.041 0.000 2.160 15 E HA -0.153 4.198 4.350 0.001 0.000 0.195 15 E C 1.625 178.252 176.600 0.043 0.000 0.991 15 E CA 0.962 57.392 56.400 0.049 0.000 0.810 15 E CB -0.312 29.416 29.700 0.047 0.000 0.742 15 E HN 0.510 nan 8.360 nan 0.000 0.466 16 M N 0.257 119.877 119.600 0.034 0.000 2.595 16 M HA -0.005 4.476 4.480 0.001 0.000 0.248 16 M C 1.514 177.828 176.300 0.023 0.000 1.119 16 M CA 0.742 56.059 55.300 0.027 0.000 1.079 16 M CB -0.146 32.470 32.600 0.027 0.000 1.472 16 M HN -0.010 nan 8.290 nan 0.000 0.501 17 Q N 0.434 120.246 119.800 0.021 0.000 2.424 17 Q HA 0.108 4.449 4.340 0.001 0.000 0.204 17 Q C 0.272 176.379 176.000 0.178 0.000 0.933 17 Q CA 0.228 56.059 55.803 0.047 0.000 0.929 17 Q CB 0.325 29.007 28.738 -0.094 0.000 1.037 17 Q HN 0.478 nan 8.270 nan 0.000 0.511 18 K N 0.241 120.725 120.400 0.140 0.000 2.485 18 K HA 0.087 4.407 4.320 0.001 0.000 0.277 18 K C 0.876 177.471 176.600 -0.009 0.000 0.990 18 K CA 0.874 57.221 56.287 0.100 0.000 0.994 18 K CB 0.246 32.783 32.500 0.061 0.000 0.906 18 K HN 0.332 nan 8.250 nan 0.000 0.488 19 G N 1.358 110.082 108.800 -0.127 0.000 2.162 19 G HA2 -0.246 3.715 3.960 0.001 0.000 0.260 19 G HA3 -0.246 3.715 3.960 0.001 0.000 0.260 19 G C 0.385 175.199 174.900 -0.144 0.000 0.976 19 G CA 0.143 45.160 45.100 -0.139 0.000 0.655 19 G HN 0.872 nan 8.290 nan 0.000 0.533 20 G N -1.644 107.075 108.800 -0.134 0.000 2.601 20 G HA2 0.734 4.695 3.960 0.001 0.000 0.317 20 G HA3 0.734 4.695 3.960 0.001 0.000 0.317 20 G C -0.688 174.135 174.900 -0.130 0.000 1.246 20 G CA -0.121 44.923 45.100 -0.093 0.000 1.012 20 G HN 0.923 nan 8.290 nan 0.000 0.494 21 V N 0.568 120.434 119.914 -0.081 0.000 2.448 21 V HA 0.421 4.541 4.120 0.001 0.000 0.295 21 V C -0.244 175.817 176.094 -0.054 0.000 1.025 21 V CA -0.480 61.775 62.300 -0.076 0.000 0.859 21 V CB 1.365 33.148 31.823 -0.067 0.000 0.988 21 V HN 0.518 nan 8.190 nan 0.000 0.431 22 I N 5.556 126.065 120.570 -0.102 0.000 2.354 22 I HA 0.501 4.672 4.170 0.001 0.000 0.292 22 I C -0.203 175.939 176.117 0.042 0.000 0.989 22 I CA -0.239 60.991 61.300 -0.117 0.000 1.188 22 I CB 1.524 39.261 38.000 -0.440 0.000 1.342 22 I HN 0.429 nan 8.210 nan 0.000 0.457 23 M N 4.652 124.312 119.600 0.100 0.000 2.311 23 M HA 0.356 4.837 4.480 0.001 0.000 0.325 23 M C -1.135 175.288 176.300 0.205 0.000 1.061 23 M CA -0.923 54.480 55.300 0.171 0.000 0.957 23 M CB 1.785 34.496 32.600 0.185 0.000 1.646 23 M HN 0.357 nan 8.290 nan 0.000 0.434 24 D N 2.915 123.451 120.400 0.228 0.000 2.425 24 D HA 0.347 4.987 4.640 0.001 0.000 0.247 24 D C -0.504 175.913 176.300 0.194 0.000 1.147 24 D CA 0.196 54.310 54.000 0.190 0.000 0.879 24 D CB 0.963 41.865 40.800 0.169 0.000 1.179 24 D HN 0.418 nan 8.370 nan 0.000 0.456 25 V N 0.033 119.995 119.914 0.080 0.000 2.925 25 V HA 0.507 4.628 4.120 0.001 0.000 0.311 25 V C 0.476 176.527 176.094 -0.072 0.000 1.104 25 V CA -0.882 61.386 62.300 -0.052 0.000 0.954 25 V CB 1.812 33.596 31.823 -0.065 0.000 1.022 25 V HN 0.554 nan 8.190 nan 0.000 0.427 26 I N -0.043 120.441 120.570 -0.142 0.000 4.082 26 I HA 0.567 4.737 4.170 0.001 0.000 0.337 26 I C 0.170 176.230 176.117 -0.095 0.000 1.352 26 I CA 0.175 61.420 61.300 -0.093 0.000 1.097 26 I CB 0.176 38.129 38.000 -0.078 0.000 1.048 26 I HN 0.888 nan 8.210 nan 0.000 0.393 27 N N 0.166 118.790 118.700 -0.128 0.000 3.116 27 N HA 0.444 5.184 4.740 0.001 0.000 0.244 27 N C 0.360 175.811 175.510 -0.098 0.000 1.485 27 N CA -0.197 52.794 53.050 -0.099 0.000 0.884 27 N CB 1.031 39.460 38.487 -0.097 0.000 1.415 27 N HN -0.117 nan 8.380 nan 0.000 0.524 28 A N -0.197 122.585 122.820 -0.064 0.000 1.948 28 A HA -0.235 4.085 4.320 0.001 0.000 0.220 28 A C 1.859 179.412 177.584 -0.051 0.000 1.177 28 A CA 2.447 54.456 52.037 -0.046 0.000 0.636 28 A CB -1.074 17.909 19.000 -0.029 0.000 0.815 28 A HN 0.878 nan 8.150 nan 0.000 0.449 29 E N 0.075 120.234 120.200 -0.067 0.000 2.047 29 E HA -0.214 4.137 4.350 0.001 0.000 0.191 29 E C 2.093 178.644 176.600 -0.082 0.000 0.987 29 E CA 1.925 58.291 56.400 -0.057 0.000 0.799 29 E CB -0.434 29.233 29.700 -0.056 0.000 0.752 29 E HN 0.711 nan 8.360 nan 0.000 0.449 30 Q N -0.063 119.601 119.800 -0.227 0.000 2.050 30 Q HA -0.116 4.225 4.340 0.001 0.000 0.202 30 Q C 2.311 178.237 176.000 -0.124 0.000 0.980 30 Q CA 1.404 56.935 55.803 -0.453 0.000 0.840 30 Q CB -0.330 27.774 28.738 -1.058 0.000 0.898 30 Q HN 0.433 nan 8.270 nan 0.000 0.424 31 A N 1.784 124.549 122.820 -0.093 0.000 1.903 31 A HA -0.284 4.037 4.320 0.001 0.000 0.219 31 A C 1.968 179.576 177.584 0.040 0.000 1.191 31 A CA 1.890 53.926 52.037 -0.002 0.000 0.638 31 A CB -0.431 18.560 19.000 -0.016 0.000 0.823 31 A HN 0.216 nan 8.150 nan 0.000 0.451 32 K N -0.820 119.596 120.400 0.028 0.000 2.057 32 K HA -0.020 4.301 4.320 0.001 0.000 0.206 32 K C 1.890 178.535 176.600 0.075 0.000 1.050 32 K CA 1.402 57.714 56.287 0.042 0.000 0.935 32 K CB -0.360 32.156 32.500 0.028 0.000 0.715 32 K HN 0.542 nan 8.250 nan 0.000 0.439 33 I N 1.232 121.870 120.570 0.115 0.000 2.163 33 I HA -0.328 3.843 4.170 0.001 0.000 0.243 33 I C 2.534 178.755 176.117 0.172 0.000 1.085 33 I CA 1.284 62.687 61.300 0.172 0.000 1.347 33 I CB -0.385 37.799 38.000 0.306 0.000 1.044 33 I HN 0.166 nan 8.210 nan 0.000 0.408 34 A N 0.197 123.151 122.820 0.222 0.000 1.883 34 A HA -0.301 4.019 4.320 0.001 0.000 0.217 34 A C 2.313 179.952 177.584 0.092 0.000 1.186 34 A CA 2.160 54.302 52.037 0.175 0.000 0.624 34 A CB -0.761 18.364 19.000 0.209 0.000 0.822 34 A HN 0.527 nan 8.150 nan 0.000 0.444 35 E N -0.379 119.866 120.200 0.075 0.000 2.051 35 E HA -0.267 4.084 4.350 0.001 0.000 0.192 35 E C 2.049 178.673 176.600 0.039 0.000 0.991 35 E CA 1.428 57.855 56.400 0.046 0.000 0.799 35 E CB -0.228 29.494 29.700 0.037 0.000 0.748 35 E HN 0.735 nan 8.360 nan 0.000 0.449 36 E N -0.303 119.925 120.200 0.047 0.000 2.160 36 E HA -0.199 4.152 4.350 0.001 0.000 0.195 36 E C 1.730 178.350 176.600 0.033 0.000 0.991 36 E CA 0.979 57.402 56.400 0.038 0.000 0.810 36 E CB -0.129 29.597 29.700 0.044 0.000 0.742 36 E HN 0.357 nan 8.360 nan 0.000 0.466 37 A N -0.195 122.648 122.820 0.039 0.000 2.167 37 A HA 0.159 4.479 4.320 0.001 0.000 0.214 37 A C 1.747 179.335 177.584 0.006 0.000 1.151 37 A CA 1.141 53.190 52.037 0.020 0.000 0.735 37 A CB -0.203 18.807 19.000 0.018 0.000 0.802 37 A HN 0.493 nan 8.150 nan 0.000 0.467 38 G N -2.362 106.445 108.800 0.011 0.000 2.168 38 G HA2 0.194 4.154 3.960 0.001 0.000 0.197 38 G HA3 0.194 4.154 3.960 0.001 0.000 0.197 38 G C 0.400 175.298 174.900 -0.004 0.000 0.997 38 G CA 0.083 45.183 45.100 0.000 0.000 0.658 38 G HN 1.547 nan 8.290 nan 0.000 0.513 39 A N 0.200 123.024 122.820 0.008 0.000 2.587 39 A HA 0.490 4.811 4.320 0.001 0.000 0.235 39 A C 1.887 179.471 177.584 -0.001 0.000 1.044 39 A CA 1.108 53.149 52.037 0.007 0.000 0.754 39 A CB 0.422 19.442 19.000 0.034 0.000 0.968 39 A HN 1.689 nan 8.150 nan 0.000 0.509 40 V N -0.462 119.443 119.914 -0.014 0.000 3.235 40 V HA 0.510 4.630 4.120 0.001 0.000 0.259 40 V C 0.801 176.881 176.094 -0.022 0.000 1.133 40 V CA 1.184 63.475 62.300 -0.015 0.000 1.128 40 V CB -1.532 30.283 31.823 -0.014 0.000 0.757 40 V HN 1.876 nan 8.190 nan 0.000 0.469 41 A N -0.106 122.698 122.820 -0.027 0.000 2.586 41 A HA 0.792 5.112 4.320 0.001 0.000 0.290 41 A C -0.894 176.696 177.584 0.011 0.000 1.086 41 A CA 0.019 52.046 52.037 -0.017 0.000 0.665 41 A CB 1.677 20.645 19.000 -0.054 0.000 1.279 41 A HN 1.308 nan 8.150 nan 0.000 0.423 42 V N -1.868 118.067 119.914 0.034 0.000 2.680 42 V HA 0.872 4.993 4.120 0.001 0.000 0.309 42 V C -0.356 175.784 176.094 0.077 0.000 1.052 42 V CA -0.719 61.620 62.300 0.064 0.000 0.908 42 V CB 1.583 33.441 31.823 0.059 0.000 1.001 42 V HN 1.203 nan 8.190 nan 0.000 0.431 43 M N 4.697 124.364 119.600 0.110 0.000 2.055 43 M HA 0.780 5.261 4.480 0.001 0.000 0.347 43 M C 0.073 176.415 176.300 0.070 0.000 1.123 43 M CA -0.356 55.011 55.300 0.112 0.000 1.035 43 M CB 0.284 32.987 32.600 0.171 0.000 1.484 43 M HN 1.151 nan 8.290 nan 0.000 0.428 44 A N 6.456 129.300 122.820 0.041 0.000 2.409 44 A HA 0.664 4.985 4.320 0.001 0.000 0.262 44 A C -0.954 176.638 177.584 0.012 0.000 1.113 44 A CA -0.288 51.759 52.037 0.016 0.000 0.790 44 A CB -0.028 18.974 19.000 0.004 0.000 1.046 44 A HN 0.919 nan 8.150 nan 0.000 0.496 45 L N 1.462 122.687 121.223 0.005 0.000 2.371 45 L HA 0.415 4.756 4.340 0.001 0.000 0.262 45 L C 1.128 177.993 176.870 -0.009 0.000 1.006 45 L CA -0.482 54.359 54.840 0.002 0.000 0.818 45 L CB 2.067 44.134 42.059 0.014 0.000 1.354 45 L HN 1.017 nan 8.230 nan 0.000 0.415 46 E N 1.264 121.459 120.200 -0.010 0.000 2.035 46 E HA 0.104 4.454 4.350 0.001 0.000 0.191 46 E C 0.725 177.318 176.600 -0.012 0.000 0.966 46 E CA 0.651 57.043 56.400 -0.014 0.000 0.823 46 E CB 0.452 30.144 29.700 -0.014 0.000 0.791 46 E HN 0.639 nan 8.360 nan 0.000 0.459 47 R N 0.226 120.723 120.500 -0.006 0.000 2.923 47 R HA 0.549 4.890 4.340 0.001 0.000 0.252 47 R C -0.582 175.721 176.300 0.005 0.000 1.130 47 R CA -0.313 55.786 56.100 -0.002 0.000 1.043 47 R CB 0.412 30.711 30.300 -0.001 0.000 1.205 47 R HN 0.059 nan 8.270 nan 0.000 0.495 48 V N 2.451 122.372 119.914 0.011 0.000 2.479 48 V HA 0.163 4.283 4.120 0.001 0.000 0.281 48 V C -1.547 174.555 176.094 0.013 0.000 1.031 48 V CA -0.833 61.478 62.300 0.019 0.000 1.038 48 V CB 1.474 33.314 31.823 0.028 0.000 0.981 48 V HN 0.866 nan 8.190 nan 0.000 0.478 49 P HA -0.155 nan 4.420 nan 0.000 0.216 49 P C 1.542 178.847 177.300 0.008 0.000 1.150 49 P CA 1.681 64.785 63.100 0.007 0.000 0.837 49 P CB 0.228 31.930 31.700 0.004 0.000 0.786 50 A N 0.106 122.933 122.820 0.011 0.000 1.902 50 A HA -0.223 4.097 4.320 0.001 0.000 0.217 50 A C 1.960 179.550 177.584 0.010 0.000 1.181 50 A CA 2.084 54.127 52.037 0.011 0.000 0.623 50 A CB -1.432 17.578 19.000 0.015 0.000 0.818 50 A HN 0.099 nan 8.150 nan 0.000 0.443 51 D N 0.202 120.609 120.400 0.011 0.000 2.123 51 D HA -0.145 4.496 4.640 0.001 0.000 0.196 51 D C 1.842 178.146 176.300 0.007 0.000 0.992 51 D CA 1.255 55.261 54.000 0.009 0.000 0.833 51 D CB -0.406 40.400 40.800 0.010 0.000 0.954 51 D HN 0.556 nan 8.370 nan 0.000 0.455 52 I N 0.759 121.332 120.570 0.006 0.000 2.179 52 I HA -0.218 3.953 4.170 0.001 0.000 0.242 52 I C 2.331 178.450 176.117 0.004 0.000 1.088 52 I CA 1.059 62.362 61.300 0.004 0.000 1.357 52 I CB -0.167 37.835 38.000 0.003 0.000 1.051 52 I HN -0.069 nan 8.210 nan 0.000 0.409 53 R N 0.914 121.417 120.500 0.005 0.000 2.236 53 R HA 0.058 4.399 4.340 0.001 0.000 0.208 53 R C 1.892 178.195 176.300 0.004 0.000 1.036 53 R CA 1.021 57.124 56.100 0.004 0.000 1.001 53 R CB -0.234 30.068 30.300 0.004 0.000 0.896 53 R HN 0.307 nan 8.270 nan 0.000 0.464 54 A N 0.720 123.543 122.820 0.005 0.000 2.251 54 A HA 0.278 4.599 4.320 0.001 0.000 0.209 54 A C 1.903 179.490 177.584 0.004 0.000 1.187 54 A CA 0.663 52.703 52.037 0.005 0.000 0.823 54 A CB 0.016 19.019 19.000 0.006 0.000 0.846 54 A HN 0.282 nan 8.150 nan 0.000 0.486 55 A N -1.690 121.132 122.820 0.004 0.000 2.044 55 A HA 0.484 4.805 4.320 0.001 0.000 0.213 55 A C 1.657 179.242 177.584 0.003 0.000 1.169 55 A CA 1.584 53.623 52.037 0.003 0.000 0.724 55 A CB -0.252 18.750 19.000 0.003 0.000 0.840 55 A HN 1.611 nan 8.150 nan 0.000 0.463 56 G N -1.761 107.041 108.800 0.003 0.000 1.829 56 G HA2 0.393 4.353 3.960 0.001 0.000 0.214 56 G HA3 0.393 4.353 3.960 0.001 0.000 0.214 56 G C 1.132 176.035 174.900 0.003 0.000 1.627 56 G CA 0.448 45.550 45.100 0.003 0.000 1.390 56 G HN 2.169 nan 8.290 nan 0.000 0.458 57 G N -0.834 107.968 108.800 0.004 0.000 3.293 57 G HA2 0.254 4.215 3.960 0.001 0.000 0.683 57 G HA3 0.254 4.215 3.960 0.001 0.000 0.683 57 G C -0.147 174.756 174.900 0.005 0.000 1.352 57 G CA 0.226 45.328 45.100 0.004 0.000 1.179 57 G HN 1.638 nan 8.290 nan 0.000 0.590 58 V N 2.908 122.826 119.914 0.006 0.000 2.407 58 V HA 0.666 4.787 4.120 0.001 0.000 0.278 58 V C 0.960 177.057 176.094 0.006 0.000 1.037 58 V CA 0.038 62.343 62.300 0.008 0.000 0.900 58 V CB 1.406 33.236 31.823 0.013 0.000 0.983 58 V HN 1.745 nan 8.190 nan 0.000 0.459 59 A N 6.957 129.780 122.820 0.005 0.000 2.252 59 A HA 0.729 5.050 4.320 0.001 0.000 0.309 59 A C 0.236 177.819 177.584 -0.001 0.000 1.285 59 A CA -0.537 51.500 52.037 0.001 0.000 0.900 59 A CB 0.295 19.295 19.000 0.001 0.000 1.157 59 A HN 0.880 nan 8.150 nan 0.000 0.536 60 R N 1.837 122.331 120.500 -0.010 0.000 2.943 60 R HA 0.538 4.879 4.340 0.001 0.000 0.246 60 R C 0.130 176.406 176.300 -0.040 0.000 1.201 60 R CA -1.136 54.948 56.100 -0.026 0.000 1.056 60 R CB 0.893 31.174 30.300 -0.031 0.000 1.243 60 R HN 0.817 nan 8.270 nan 0.000 0.498 61 M N 1.517 121.074 119.600 -0.072 0.000 2.235 61 M HA 0.039 4.520 4.480 0.001 0.000 0.336 61 M C -0.236 176.036 176.300 -0.047 0.000 1.146 61 M CA 0.394 55.653 55.300 -0.068 0.000 1.018 61 M CB 0.560 33.095 32.600 -0.109 0.000 1.694 61 M HN 0.754 nan 8.290 nan 0.000 0.451 62 A N 3.820 126.620 122.820 -0.034 0.000 2.386 62 A HA 0.099 4.420 4.320 0.001 0.000 0.248 62 A C -0.229 177.339 177.584 -0.027 0.000 1.082 62 A CA -0.445 51.577 52.037 -0.026 0.000 0.789 62 A CB 0.125 19.113 19.000 -0.019 0.000 1.025 62 A HN 0.859 nan 8.150 nan 0.000 0.490 63 D N 1.715 122.102 120.400 -0.022 0.000 2.520 63 D HA 0.062 4.703 4.640 0.001 0.000 0.243 63 D C -1.522 174.767 176.300 -0.018 0.000 1.160 63 D CA -1.224 52.764 54.000 -0.019 0.000 0.877 63 D CB 0.757 41.547 40.800 -0.016 0.000 1.150 63 D HN 0.120 nan 8.370 nan 0.000 0.494 64 P HA -0.129 nan 4.420 nan 0.000 0.218 64 P C 1.169 178.462 177.300 -0.013 0.000 1.146 64 P CA 1.210 64.300 63.100 -0.015 0.000 0.813 64 P CB 0.183 31.875 31.700 -0.013 0.000 0.778 65 T N -0.718 113.829 114.554 -0.013 0.000 2.720 65 T HA -0.129 4.222 4.350 0.001 0.000 0.268 65 T C 1.739 176.431 174.700 -0.014 0.000 1.037 65 T CA 1.117 63.209 62.100 -0.012 0.000 1.144 65 T CB -0.802 68.059 68.868 -0.011 0.000 0.864 65 T HN 0.127 nan 8.240 nan 0.000 0.444 66 I N 0.757 121.317 120.570 -0.016 0.000 2.252 66 I HA -0.137 4.034 4.170 0.001 0.000 0.245 66 I C 2.467 178.574 176.117 -0.017 0.000 1.102 66 I CA 0.830 62.119 61.300 -0.019 0.000 1.385 66 I CB -0.428 37.560 38.000 -0.021 0.000 1.064 66 I HN 0.089 nan 8.210 nan 0.000 0.414 67 V N 0.815 120.720 119.914 -0.015 0.000 2.287 67 V HA -0.284 3.836 4.120 0.001 0.000 0.248 67 V C 2.339 178.426 176.094 -0.011 0.000 1.053 67 V CA 1.949 64.241 62.300 -0.012 0.000 1.027 67 V CB -0.748 31.067 31.823 -0.013 0.000 0.646 67 V HN 0.443 nan 8.190 nan 0.000 0.447 68 E N -0.232 119.961 120.200 -0.011 0.000 2.077 68 E HA -0.246 4.105 4.350 0.001 0.000 0.193 68 E C 2.294 178.888 176.600 -0.009 0.000 0.989 68 E CA 1.295 57.690 56.400 -0.009 0.000 0.800 68 E CB -0.182 29.513 29.700 -0.008 0.000 0.746 68 E HN 0.645 nan 8.360 nan 0.000 0.452 69 E N 0.397 120.590 120.200 -0.012 0.000 2.048 69 E HA -0.239 4.112 4.350 0.001 0.000 0.202 69 E C 2.221 178.812 176.600 -0.014 0.000 1.021 69 E CA 1.700 58.091 56.400 -0.014 0.000 0.825 69 E CB -0.014 29.674 29.700 -0.020 0.000 0.756 69 E HN 0.072 nan 8.360 nan 0.000 0.454 70 V N 0.971 120.875 119.914 -0.016 0.000 2.261 70 V HA -0.315 3.806 4.120 0.001 0.000 0.246 70 V C 2.398 178.488 176.094 -0.005 0.000 1.047 70 V CA 1.974 64.266 62.300 -0.013 0.000 1.015 70 V CB -0.446 31.370 31.823 -0.013 0.000 0.642 70 V HN 0.354 nan 8.190 nan 0.000 0.446 71 M N 0.193 119.791 119.600 -0.004 0.000 2.149 71 M HA -0.195 4.286 4.480 0.001 0.000 0.261 71 M C 1.962 178.262 176.300 -0.000 0.000 1.064 71 M CA 1.722 57.022 55.300 -0.001 0.000 1.102 71 M CB -0.598 32.000 32.600 -0.002 0.000 1.369 71 M HN 0.388 nan 8.290 nan 0.000 0.408 72 N N 0.333 119.031 118.700 -0.003 0.000 2.409 72 N HA 0.014 4.755 4.740 0.001 0.000 0.179 72 N C 1.473 176.982 175.510 -0.001 0.000 1.032 72 N CA 1.183 54.232 53.050 -0.002 0.000 0.898 72 N CB -0.177 38.308 38.487 -0.004 0.000 0.971 72 N HN 0.316 nan 8.380 nan 0.000 0.441 73 A N 0.248 123.066 122.820 -0.002 0.000 2.123 73 A HA 0.172 4.492 4.320 0.001 0.000 0.214 73 A C 0.926 178.513 177.584 0.004 0.000 1.152 73 A CA 0.400 52.436 52.037 -0.001 0.000 0.728 73 A CB 0.047 19.042 19.000 -0.007 0.000 0.814 73 A HN 0.090 nan 8.150 nan 0.000 0.464 74 V N -3.926 115.991 119.914 0.006 0.000 3.159 74 V HA 0.699 4.820 4.120 0.001 0.000 0.308 74 V C 0.439 176.540 176.094 0.010 0.000 1.190 74 V CA 0.110 62.417 62.300 0.011 0.000 1.037 74 V CB 1.516 33.348 31.823 0.016 0.000 1.060 74 V HN 0.437 nan 8.190 nan 0.000 0.437 75 S N 1.274 116.981 115.700 0.012 0.000 2.539 75 S HA 0.343 4.814 4.470 0.001 0.000 0.221 75 S C 0.610 175.217 174.600 0.011 0.000 0.987 75 S CA 0.256 58.462 58.200 0.010 0.000 0.929 75 S CB -0.621 62.585 63.200 0.010 0.000 0.832 75 S HN 1.094 nan 8.310 nan 0.000 0.492 76 I N -0.674 119.904 120.570 0.013 0.000 2.834 76 I HA 0.598 4.769 4.170 0.001 0.000 0.305 76 I C -2.790 173.336 176.117 0.014 0.000 1.008 76 I CA -2.853 58.454 61.300 0.013 0.000 1.273 76 I CB -0.059 37.949 38.000 0.013 0.000 1.432 76 I HN -0.189 nan 8.210 nan 0.000 0.557 77 P HA 0.135 nan 4.420 nan 0.000 0.269 77 P C -0.805 176.509 177.300 0.024 0.000 1.209 77 P CA -0.128 62.986 63.100 0.023 0.000 0.776 77 P CB 0.754 32.473 31.700 0.031 0.000 0.876 78 V N 4.171 124.102 119.914 0.028 0.000 2.448 78 V HA 0.376 4.497 4.120 0.001 0.000 0.295 78 V C 0.351 176.469 176.094 0.040 0.000 1.025 78 V CA -0.331 61.986 62.300 0.029 0.000 0.859 78 V CB 1.147 32.980 31.823 0.017 0.000 0.988 78 V HN 0.491 nan 8.190 nan 0.000 0.431 79 M N 3.573 123.207 119.600 0.055 0.000 2.573 79 M HA 0.889 5.370 4.480 0.001 0.000 0.309 79 M C -0.121 176.203 176.300 0.040 0.000 1.202 79 M CA -0.504 54.838 55.300 0.069 0.000 0.975 79 M CB 2.128 34.799 32.600 0.119 0.000 1.600 79 M HN 0.717 nan 8.290 nan 0.000 0.479 80 A N 1.126 123.955 122.820 0.015 0.000 2.609 80 A HA 0.703 5.023 4.320 0.001 0.000 0.291 80 A C -1.521 176.054 177.584 -0.015 0.000 1.096 80 A CA -0.965 51.071 52.037 -0.002 0.000 0.684 80 A CB 1.709 20.698 19.000 -0.018 0.000 1.282 80 A HN 0.778 nan 8.150 nan 0.000 0.412 81 K N 0.375 120.767 120.400 -0.013 0.000 2.138 81 K HA 0.686 5.007 4.320 0.001 0.000 0.263 81 K C -0.365 176.227 176.600 -0.014 0.000 0.965 81 K CA -0.279 56.001 56.287 -0.012 0.000 0.868 81 K CB 2.092 34.586 32.500 -0.011 0.000 1.083 81 K HN 0.845 nan 8.250 nan 0.000 0.443 82 A N 3.000 125.825 122.820 0.008 0.000 2.350 82 A HA 0.444 4.764 4.320 0.001 0.000 0.324 82 A C -0.454 177.153 177.584 0.039 0.000 1.118 82 A CA -0.877 51.172 52.037 0.021 0.000 0.783 82 A CB 0.781 19.825 19.000 0.072 0.000 1.236 82 A HN 0.747 nan 8.150 nan 0.000 0.457 83 R N 0.846 121.368 120.500 0.037 0.000 2.640 83 R HA 0.121 4.462 4.340 0.001 0.000 0.270 83 R C -0.419 175.917 176.300 0.060 0.000 1.024 83 R CA 0.187 56.320 56.100 0.055 0.000 1.085 83 R CB 0.163 30.521 30.300 0.097 0.000 0.963 83 R HN 0.645 nan 8.270 nan 0.000 0.426 84 I N 2.186 122.746 120.570 -0.016 0.000 2.741 84 I HA -0.144 4.026 4.170 0.001 0.000 0.288 84 I C 1.460 177.533 176.117 -0.074 0.000 1.192 84 I CA 1.440 62.670 61.300 -0.117 0.000 1.426 84 I CB 0.374 38.197 38.000 -0.296 0.000 1.367 84 I HN 1.003 nan 8.210 nan 0.000 0.563 85 G N 4.294 113.065 108.800 -0.049 0.000 2.162 85 G HA2 -0.298 3.663 3.960 0.001 0.000 0.260 85 G HA3 -0.298 3.663 3.960 0.001 0.000 0.260 85 G C 0.421 175.351 174.900 0.050 0.000 0.976 85 G CA -0.202 44.902 45.100 0.006 0.000 0.655 85 G HN 0.770 nan 8.290 nan 0.000 0.533 86 H N 0.992 120.080 119.070 0.030 0.000 2.914 86 H HA 0.427 4.984 4.556 0.003 0.000 0.264 86 H C 1.917 177.302 175.328 0.095 0.000 1.433 86 H CA -0.183 55.897 56.048 0.052 0.000 1.342 86 H CB -0.412 29.375 29.762 0.040 0.000 1.582 86 H HN 0.335 nan 8.280 nan 0.000 0.525 87 I N 2.971 123.667 120.570 0.210 0.000 2.194 87 I HA -0.332 3.839 4.170 0.001 0.000 0.246 87 I C 2.081 178.395 176.117 0.329 0.000 1.093 87 I CA 1.032 62.492 61.300 0.266 0.000 1.355 87 I CB -0.012 38.075 38.000 0.144 0.000 1.046 87 I HN 0.339 nan 8.210 nan 0.000 0.413 88 V N 0.242 120.375 119.914 0.364 0.000 2.453 88 V HA -0.194 3.926 4.120 0.001 0.000 0.247 88 V C 2.298 178.516 176.094 0.206 0.000 1.048 88 V CA 1.574 64.041 62.300 0.279 0.000 1.049 88 V CB -0.613 31.359 31.823 0.249 0.000 0.672 88 V HN 0.405 nan 8.190 nan 0.000 0.457 89 E N 0.600 120.887 120.200 0.144 0.000 2.077 89 E HA -0.209 4.142 4.350 0.001 0.000 0.193 89 E C 2.338 178.976 176.600 0.063 0.000 0.989 89 E CA 1.393 57.749 56.400 -0.074 0.000 0.800 89 E CB -0.292 29.221 29.700 -0.312 0.000 0.746 89 E HN 0.600 nan 8.360 nan 0.000 0.452 90 A N 1.396 124.324 122.820 0.180 0.000 1.898 90 A HA -0.138 4.183 4.320 0.001 0.000 0.216 90 A C 2.055 179.827 177.584 0.314 0.000 1.181 90 A CA 0.934 53.103 52.037 0.220 0.000 0.620 90 A CB -0.197 18.980 19.000 0.296 0.000 0.819 90 A HN 0.011 nan 8.150 nan 0.000 0.442 91 R N -0.370 120.357 120.500 0.378 0.000 2.115 91 R HA -0.046 4.294 4.340 0.001 0.000 0.230 91 R C 2.071 178.450 176.300 0.131 0.000 1.111 91 R CA 1.255 57.513 56.100 0.263 0.000 0.976 91 R CB -1.131 29.256 30.300 0.144 0.000 0.870 91 R HN 0.434 nan 8.270 nan 0.000 0.445 92 V N 1.491 121.464 119.914 0.098 0.000 2.307 92 V HA -0.201 3.920 4.120 0.001 0.000 0.245 92 V C 2.475 178.586 176.094 0.028 0.000 1.045 92 V CA 1.474 63.802 62.300 0.046 0.000 1.024 92 V CB -0.413 31.424 31.823 0.023 0.000 0.651 92 V HN 0.192 nan 8.190 nan 0.000 0.449 93 L N -0.144 121.091 121.223 0.021 0.000 2.083 93 L HA -0.206 4.135 4.340 0.001 0.000 0.209 93 L C 2.582 179.443 176.870 -0.014 0.000 1.083 93 L CA 1.951 56.783 54.840 -0.013 0.000 0.752 93 L CB -0.563 41.469 42.059 -0.045 0.000 0.899 93 L HN 0.456 nan 8.230 nan 0.000 0.433 94 E N 0.574 120.785 120.200 0.018 0.000 2.077 94 E HA -0.253 4.098 4.350 0.001 0.000 0.193 94 E C 2.207 178.817 176.600 0.017 0.000 0.989 94 E CA 1.248 57.662 56.400 0.023 0.000 0.800 94 E CB -0.005 29.767 29.700 0.119 0.000 0.746 94 E HN 0.453 nan 8.360 nan 0.000 0.452 95 A N 0.641 123.476 122.820 0.026 0.000 1.969 95 A HA -0.124 4.196 4.320 0.001 0.000 0.218 95 A C 2.100 179.686 177.584 0.004 0.000 1.169 95 A CA 1.343 53.389 52.037 0.014 0.000 0.635 95 A CB -0.428 18.581 19.000 0.016 0.000 0.810 95 A HN 0.320 nan 8.150 nan 0.000 0.445 96 M N -1.458 118.143 119.600 0.001 0.000 2.557 96 M HA 0.093 4.574 4.480 0.001 0.000 0.259 96 M C 1.419 177.713 176.300 -0.009 0.000 1.086 96 M CA 1.001 56.298 55.300 -0.005 0.000 1.096 96 M CB 0.054 32.649 32.600 -0.009 0.000 1.424 96 M HN 0.642 nan 8.290 nan 0.000 0.488 97 G N 0.433 109.226 108.800 -0.013 0.000 2.141 97 G HA2 -0.199 3.762 3.960 0.001 0.000 0.242 97 G HA3 -0.199 3.762 3.960 0.001 0.000 0.242 97 G C 0.087 174.973 174.900 -0.023 0.000 0.982 97 G CA -0.202 44.888 45.100 -0.016 0.000 0.662 97 G HN 0.286 nan 8.290 nan 0.000 0.527 98 V N 1.253 121.148 119.914 -0.032 0.000 2.720 98 V HA 0.035 4.156 4.120 0.001 0.000 0.307 98 V C 1.530 177.594 176.094 -0.051 0.000 1.071 98 V CA 1.160 63.438 62.300 -0.037 0.000 1.199 98 V CB 0.897 32.689 31.823 -0.052 0.000 0.900 98 V HN 0.411 nan 8.190 nan 0.000 0.494 99 D N 2.669 123.061 120.400 -0.014 0.000 2.289 99 D HA 0.020 4.661 4.640 0.001 0.000 0.207 99 D C -0.205 176.089 176.300 -0.010 0.000 0.966 99 D CA 1.387 55.389 54.000 0.002 0.000 0.868 99 D CB 0.441 41.275 40.800 0.056 0.000 0.943 99 D HN 0.583 nan 8.370 nan 0.000 0.514 100 Y N -0.334 119.899 120.300 -0.113 0.000 2.436 100 Y HA 0.311 4.861 4.550 0.001 0.000 0.327 100 Y C -0.998 174.774 175.900 -0.213 0.000 1.138 100 Y CA -0.688 57.320 58.100 -0.154 0.000 1.042 100 Y CB 1.644 40.051 38.460 -0.087 0.000 1.302 100 Y HN -0.313 nan 8.280 nan 0.000 0.439 101 I N 3.858 124.248 120.570 -0.300 0.000 2.377 101 I HA 0.237 4.408 4.170 0.001 0.000 0.293 101 I C -0.789 175.261 176.117 -0.112 0.000 0.987 101 I CA -0.653 60.437 61.300 -0.350 0.000 1.185 101 I CB 1.319 38.812 38.000 -0.844 0.000 1.341 101 I HN 0.507 nan 8.210 nan 0.000 0.455 102 D N 6.808 127.204 120.400 -0.006 0.000 2.428 102 D HA 0.036 4.677 4.640 0.001 0.000 0.221 102 D C -0.133 176.215 176.300 0.079 0.000 1.123 102 D CA -0.245 53.782 54.000 0.045 0.000 0.869 102 D CB 0.812 41.597 40.800 -0.026 0.000 1.032 102 D HN 0.481 nan 8.370 nan 0.000 0.506 103 E N 2.877 123.189 120.200 0.187 0.000 1.944 103 E HA 0.102 4.453 4.350 0.001 0.000 0.272 103 E C -0.977 175.673 176.600 0.084 0.000 1.195 103 E CA -0.142 56.360 56.400 0.171 0.000 0.926 103 E CB 0.270 30.096 29.700 0.211 0.000 1.051 103 E HN 0.154 nan 8.360 nan 0.000 0.404 104 S N 3.676 119.398 115.700 0.037 0.000 2.456 104 S HA 0.055 4.526 4.470 0.001 0.000 0.316 104 S C 0.921 175.518 174.600 -0.005 0.000 1.089 104 S CA -0.808 57.394 58.200 0.004 0.000 1.101 104 S CB 1.166 64.355 63.200 -0.017 0.000 0.995 104 S HN 0.662 nan 8.310 nan 0.000 0.468 105 E N 4.541 124.740 120.200 -0.003 0.000 2.472 105 E HA -0.096 4.255 4.350 0.001 0.000 0.200 105 E C 1.589 178.184 176.600 -0.008 0.000 1.046 105 E CA 1.242 57.639 56.400 -0.006 0.000 0.871 105 E CB -0.586 29.118 29.700 0.007 0.000 0.806 105 E HN 0.573 nan 8.360 nan 0.000 0.533 106 V N -0.906 119.002 119.914 -0.011 0.000 2.951 106 V HA 0.152 4.273 4.120 0.001 0.000 0.255 106 V C 1.406 177.497 176.094 -0.005 0.000 1.088 106 V CA 0.075 62.370 62.300 -0.007 0.000 1.109 106 V CB -0.486 31.331 31.823 -0.010 0.000 0.724 106 V HN 0.056 nan 8.190 nan 0.000 0.471 107 L N 1.125 122.344 121.223 -0.006 0.000 2.456 107 L HA 0.331 4.672 4.340 0.001 0.000 0.257 107 L C 0.677 177.546 176.870 -0.002 0.000 1.162 107 L CA -0.299 54.539 54.840 -0.003 0.000 0.808 107 L CB 0.559 42.617 42.059 -0.002 0.000 1.136 107 L HN 0.079 nan 8.230 nan 0.000 0.466 108 T N 2.136 116.692 114.554 0.003 0.000 2.769 108 T HA 0.164 4.515 4.350 0.001 0.000 0.293 108 T C -2.298 172.406 174.700 0.006 0.000 0.931 108 T CA -0.912 61.190 62.100 0.004 0.000 1.139 108 T CB 0.350 69.224 68.868 0.010 0.000 0.881 108 T HN 0.292 nan 8.240 nan 0.000 0.532 109 P HA 0.138 nan 4.420 nan 0.000 0.264 109 P C 0.185 177.482 177.300 -0.005 0.000 1.183 109 P CA -0.075 63.008 63.100 -0.028 0.000 0.763 109 P CB 0.503 32.166 31.700 -0.061 0.000 0.807 110 A N 2.365 125.191 122.820 0.011 0.000 2.044 110 A HA 0.049 4.370 4.320 0.001 0.000 0.213 110 A C 0.681 178.251 177.584 -0.024 0.000 1.169 110 A CA 0.954 53.002 52.037 0.017 0.000 0.724 110 A CB -0.083 18.954 19.000 0.062 0.000 0.840 110 A HN 0.484 nan 8.150 nan 0.000 0.463 111 D N -0.621 119.756 120.400 -0.038 0.000 2.542 111 D HA 0.319 4.960 4.640 0.001 0.000 0.252 111 D C -0.266 175.980 176.300 -0.091 0.000 1.222 111 D CA -0.226 53.756 54.000 -0.031 0.000 0.895 111 D CB 1.349 42.168 40.800 0.031 0.000 1.207 111 D HN 0.226 nan 8.370 nan 0.000 0.558 112 E N 1.522 121.662 120.200 -0.100 0.000 2.489 112 E HA 0.019 4.369 4.350 0.001 0.000 0.193 112 E C 0.619 177.100 176.600 -0.198 0.000 1.057 112 E CA 0.449 56.774 56.400 -0.125 0.000 0.866 112 E CB 0.710 30.357 29.700 -0.089 0.000 0.916 112 E HN 0.495 nan 8.360 nan 0.000 0.500 113 E N -0.970 119.030 120.200 -0.334 0.000 2.399 113 E HA 0.116 4.467 4.350 0.001 0.000 0.205 113 E C -0.642 175.461 176.600 -0.827 0.000 0.906 113 E CA 0.109 56.085 56.400 -0.706 0.000 0.998 113 E CB 0.732 29.759 29.700 -1.122 0.000 1.002 113 E HN -0.017 nan 8.360 nan 0.000 0.501 114 F N 0.353 120.315 119.950 0.021 0.000 2.557 114 F HA 0.359 4.885 4.527 -0.002 0.000 0.316 114 F C 0.257 176.083 175.800 0.043 0.000 1.141 114 F CA -1.002 57.028 58.000 0.051 0.000 0.922 114 F CB 1.087 40.097 39.000 0.017 0.000 1.194 114 F HN -0.109 nan 8.300 nan 0.000 0.443 115 H N 2.087 121.229 119.070 0.120 0.000 2.581 115 H HA 0.391 4.947 4.556 0.001 0.000 0.369 115 H C -0.023 175.317 175.328 0.020 0.000 1.351 115 H CA -0.715 55.357 56.048 0.039 0.000 1.434 115 H CB 1.154 30.909 29.762 -0.012 0.000 1.558 115 H HN 0.419 nan 8.280 nan 0.000 0.608 116 L N 1.246 122.502 121.223 0.055 0.000 2.485 116 L HA -0.066 4.274 4.340 0.001 0.000 0.275 116 L C 1.194 178.022 176.870 -0.069 0.000 1.207 116 L CA 0.311 55.122 54.840 -0.048 0.000 0.855 116 L CB 0.015 41.922 42.059 -0.252 0.000 1.114 116 L HN 0.543 nan 8.230 nan 0.000 0.485 117 N N 2.599 121.302 118.700 0.006 0.000 2.671 117 N HA -0.009 4.732 4.740 0.001 0.000 0.274 117 N C 0.704 176.225 175.510 0.019 0.000 1.188 117 N CA -0.254 52.802 53.050 0.011 0.000 1.065 117 N CB 0.329 38.837 38.487 0.036 0.000 1.415 117 N HN 0.527 nan 8.380 nan 0.000 0.511 118 K N 1.109 121.391 120.400 -0.196 0.000 2.209 118 K HA -0.085 4.235 4.320 0.001 0.000 0.204 118 K C 1.325 177.929 176.600 0.008 0.000 1.048 118 K CA 0.738 56.796 56.287 -0.381 0.000 0.940 118 K CB 0.117 32.215 32.500 -0.669 0.000 0.729 118 K HN 0.490 nan 8.250 nan 0.000 0.451 119 N N 1.577 120.293 118.700 0.026 0.000 2.192 119 N HA -0.186 4.555 4.740 0.001 0.000 0.188 119 N C 1.011 176.582 175.510 0.102 0.000 1.013 119 N CA 1.261 54.346 53.050 0.059 0.000 0.863 119 N CB -0.009 38.495 38.487 0.028 0.000 0.990 119 N HN 0.427 nan 8.380 nan 0.000 0.430 120 E N -0.779 119.502 120.200 0.134 0.000 2.502 120 E HA -0.017 4.334 4.350 0.001 0.000 0.194 120 E C -0.225 176.396 176.600 0.035 0.000 1.062 120 E CA 0.098 56.530 56.400 0.052 0.000 0.867 120 E CB 0.121 29.798 29.700 -0.038 0.000 0.888 120 E HN 0.351 nan 8.360 nan 0.000 0.510 121 Y N -0.235 120.100 120.300 0.058 0.000 2.432 121 Y HA 0.117 4.668 4.550 0.001 0.000 0.322 121 Y C 1.743 177.688 175.900 0.075 0.000 1.246 121 Y CA -0.261 57.905 58.100 0.110 0.000 1.268 121 Y CB 1.210 39.841 38.460 0.286 0.000 1.276 121 Y HN -0.238 nan 8.280 nan 0.000 0.499 122 T N 0.039 114.716 114.554 0.204 0.000 2.939 122 T HA -0.014 4.337 4.350 0.001 0.000 0.254 122 T C 0.417 175.156 174.700 0.065 0.000 1.041 122 T CA 0.224 62.383 62.100 0.098 0.000 1.142 122 T CB -0.045 68.851 68.868 0.047 0.000 0.874 122 T HN 0.351 nan 8.240 nan 0.000 0.452 123 V N 4.830 124.782 119.914 0.064 0.000 2.740 123 V HA 0.226 4.347 4.120 0.001 0.000 0.303 123 V C -2.197 173.791 176.094 -0.178 0.000 1.054 123 V CA -1.944 60.294 62.300 -0.103 0.000 1.106 123 V CB 1.092 32.813 31.823 -0.169 0.000 0.957 123 V HN 0.176 nan 8.190 nan 0.000 0.486 124 P HA 0.389 nan 4.420 nan 0.000 0.281 124 P C -1.393 175.501 177.300 -0.677 0.000 1.264 124 P CA -0.311 62.485 63.100 -0.506 0.000 0.824 124 P CB 0.813 31.971 31.700 -0.904 0.000 1.092 125 F N -0.714 119.073 119.950 -0.271 0.000 2.532 125 F HA 0.424 4.952 4.527 0.002 0.000 0.321 125 F C 0.192 176.153 175.800 0.268 0.000 1.089 125 F CA -1.071 56.924 58.000 -0.008 0.000 0.926 125 F CB 2.219 41.179 39.000 -0.068 0.000 1.168 125 F HN 0.002 nan 8.300 nan 0.000 0.459 126 V N 3.262 123.448 119.914 0.454 0.000 2.472 126 V HA 0.648 4.768 4.120 0.001 0.000 0.290 126 V C -0.998 175.196 176.094 0.167 0.000 1.037 126 V CA -0.369 62.083 62.300 0.252 0.000 0.908 126 V CB 1.081 32.964 31.823 0.099 0.000 0.985 126 V HN 0.918 nan 8.190 nan 0.000 0.454 127 C N 4.270 123.632 119.300 0.104 0.000 2.802 127 C HA 0.811 5.272 4.460 0.001 0.000 0.307 127 C C 0.704 175.704 174.990 0.017 0.000 1.222 127 C CA -0.611 58.447 59.018 0.066 0.000 1.580 127 C CB 1.462 29.239 27.740 0.062 0.000 2.119 127 C HN 1.124 nan 8.230 nan 0.000 0.479 128 G N 0.112 108.914 108.800 0.004 0.000 2.503 128 G HA2 0.573 4.534 3.960 0.001 0.000 0.257 128 G HA3 0.573 4.534 3.960 0.001 0.000 0.257 128 G C -0.379 174.502 174.900 -0.031 0.000 1.214 128 G CA 0.069 45.159 45.100 -0.017 0.000 0.839 128 G HN 1.395 nan 8.290 nan 0.000 0.559 129 C N 0.128 119.396 119.300 -0.052 0.000 3.239 129 C HA 0.739 5.200 4.460 0.001 0.000 0.329 129 C C 0.560 175.437 174.990 -0.190 0.000 1.252 129 C CA -1.106 57.856 59.018 -0.093 0.000 1.323 129 C CB 1.577 29.286 27.740 -0.053 0.000 1.663 129 C HN 0.827 nan 8.230 nan 0.000 0.487 130 R N 0.573 120.915 120.500 -0.265 0.000 2.419 130 R HA 0.363 4.704 4.340 0.001 0.000 0.235 130 R C -0.622 175.596 176.300 -0.136 0.000 0.899 130 R CA 0.624 56.454 56.100 -0.451 0.000 1.048 130 R CB 0.409 30.357 30.300 -0.585 0.000 1.182 130 R HN 0.972 nan 8.270 nan 0.000 0.544 131 D N -2.285 118.069 120.400 -0.077 0.000 2.665 131 D HA 0.007 4.648 4.640 0.001 0.000 0.287 131 D C 0.120 176.408 176.300 -0.021 0.000 1.266 131 D CA -0.811 53.174 54.000 -0.025 0.000 0.830 131 D CB 0.551 41.337 40.800 -0.023 0.000 1.356 131 D HN -0.209 nan 8.370 nan 0.000 0.437 132 L N 0.878 122.097 121.223 -0.007 0.000 2.156 132 L HA 0.242 4.583 4.340 0.001 0.000 0.208 132 L C 2.071 178.932 176.870 -0.014 0.000 1.095 132 L CA 2.461 57.297 54.840 -0.007 0.000 0.770 132 L CB -0.904 41.155 42.059 -0.000 0.000 0.914 132 L HN 0.750 nan 8.230 nan 0.000 0.439 133 G N -0.972 107.819 108.800 -0.015 0.000 2.459 133 G HA2 -0.353 3.607 3.960 0.001 0.000 0.217 133 G HA3 -0.353 3.607 3.960 0.001 0.000 0.217 133 G C 1.498 176.377 174.900 -0.034 0.000 1.183 133 G CA 0.854 45.943 45.100 -0.018 0.000 0.776 133 G HN 0.522 nan 8.290 nan 0.000 0.552 134 E N 0.419 120.591 120.200 -0.046 0.000 2.077 134 E HA -0.083 4.268 4.350 0.001 0.000 0.193 134 E C 2.844 179.402 176.600 -0.071 0.000 0.989 134 E CA 0.988 57.346 56.400 -0.070 0.000 0.800 134 E CB -0.269 29.384 29.700 -0.079 0.000 0.746 134 E HN 0.335 nan 8.360 nan 0.000 0.452 135 A N 0.612 123.403 122.820 -0.048 0.000 1.873 135 A HA -0.278 4.043 4.320 0.001 0.000 0.218 135 A C 2.479 180.045 177.584 -0.031 0.000 1.193 135 A CA 2.952 54.970 52.037 -0.031 0.000 0.629 135 A CB -1.488 17.505 19.000 -0.011 0.000 0.826 135 A HN 0.553 nan 8.150 nan 0.000 0.447 136 T N -2.410 112.128 114.554 -0.027 0.000 2.867 136 T HA -0.105 4.246 4.350 0.001 0.000 0.268 136 T C 1.897 176.577 174.700 -0.033 0.000 1.057 136 T CA 1.220 63.306 62.100 -0.023 0.000 1.136 136 T CB -0.340 68.518 68.868 -0.017 0.000 0.874 136 T HN 0.541 nan 8.240 nan 0.000 0.466 137 R N 0.626 121.095 120.500 -0.051 0.000 2.075 137 R HA 0.107 4.448 4.340 0.001 0.000 0.232 137 R C 2.954 179.198 176.300 -0.094 0.000 1.126 137 R CA 0.937 56.996 56.100 -0.068 0.000 0.963 137 R CB -0.166 30.082 30.300 -0.087 0.000 0.858 137 R HN 0.279 nan 8.270 nan 0.000 0.435 138 R N 0.790 121.222 120.500 -0.115 0.000 2.075 138 R HA -0.054 4.286 4.340 0.001 0.000 0.232 138 R C 2.279 178.545 176.300 -0.056 0.000 1.126 138 R CA 1.172 57.202 56.100 -0.116 0.000 0.963 138 R CB -0.644 29.595 30.300 -0.102 0.000 0.858 138 R HN 0.282 nan 8.270 nan 0.000 0.435 139 I N 0.944 121.496 120.570 -0.031 0.000 2.179 139 I HA -0.254 3.917 4.170 0.001 0.000 0.242 139 I C 2.569 178.679 176.117 -0.012 0.000 1.088 139 I CA 1.491 62.786 61.300 -0.007 0.000 1.357 139 I CB -0.499 37.503 38.000 0.002 0.000 1.051 139 I HN 0.087 nan 8.210 nan 0.000 0.409 140 A N 0.312 123.121 122.820 -0.019 0.000 1.978 140 A HA -0.234 4.086 4.320 0.001 0.000 0.220 140 A C 2.124 179.698 177.584 -0.017 0.000 1.170 140 A CA 1.740 53.769 52.037 -0.013 0.000 0.636 140 A CB -0.627 18.367 19.000 -0.010 0.000 0.810 140 A HN 0.496 nan 8.150 nan 0.000 0.448 141 E N -1.837 118.342 120.200 -0.035 0.000 2.478 141 E HA 0.208 4.559 4.350 0.001 0.000 0.198 141 E C 1.126 177.691 176.600 -0.058 0.000 1.046 141 E CA 0.379 56.753 56.400 -0.044 0.000 0.870 141 E CB -0.089 29.573 29.700 -0.064 0.000 0.818 141 E HN 0.769 nan 8.360 nan 0.000 0.527 142 G N 0.489 109.264 108.800 -0.040 0.000 2.175 142 G HA2 -0.193 3.768 3.960 0.001 0.000 0.182 142 G HA3 -0.193 3.768 3.960 0.001 0.000 0.182 142 G C 0.296 175.192 174.900 -0.007 0.000 1.003 142 G CA -0.266 44.819 45.100 -0.025 0.000 0.666 142 G HN 0.414 nan 8.290 nan 0.000 0.506 143 A N 0.328 123.145 122.820 -0.004 0.000 2.511 143 A HA 0.650 4.970 4.320 0.001 0.000 0.242 143 A C 1.323 178.971 177.584 0.106 0.000 1.069 143 A CA 1.355 53.436 52.037 0.072 0.000 0.763 143 A CB 0.474 19.510 19.000 0.060 0.000 1.001 143 A HN 0.907 nan 8.150 nan 0.000 0.498 144 S N 0.735 116.544 115.700 0.180 0.000 2.523 144 S HA 0.306 4.777 4.470 0.001 0.000 0.217 144 S C 0.227 174.955 174.600 0.213 0.000 0.996 144 S CA 0.186 58.498 58.200 0.186 0.000 0.921 144 S CB -0.200 63.114 63.200 0.189 0.000 0.829 144 S HN 0.783 nan 8.310 nan 0.000 0.495 145 M N 1.084 120.804 119.600 0.201 0.000 2.471 145 M HA 0.471 4.952 4.480 0.001 0.000 0.284 145 M C -2.449 173.899 176.300 0.079 0.000 1.203 145 M CA -0.542 54.811 55.300 0.088 0.000 0.915 145 M CB 1.418 33.982 32.600 -0.059 0.000 1.734 145 M HN 0.000 nan 8.290 nan 0.000 0.485 146 L N 2.924 124.184 121.223 0.062 0.000 2.323 146 L HA 0.763 5.103 4.340 0.001 0.000 0.265 146 L C -0.780 176.155 176.870 0.109 0.000 1.012 146 L CA -0.872 54.010 54.840 0.070 0.000 0.820 146 L CB 2.457 44.555 42.059 0.064 0.000 1.334 146 L HN 0.775 nan 8.230 nan 0.000 0.427 147 R N -1.235 119.317 120.500 0.088 0.000 2.836 147 R HA 0.636 4.977 4.340 0.001 0.000 0.269 147 R C -0.849 175.504 176.300 0.089 0.000 1.010 147 R CA -0.834 55.348 56.100 0.137 0.000 0.930 147 R CB 1.288 31.617 30.300 0.048 0.000 1.218 147 R HN 0.577 nan 8.270 nan 0.000 0.473 148 T N -0.948 113.686 114.554 0.132 0.000 2.900 148 T HA 0.141 4.492 4.350 0.001 0.000 0.307 148 T C 0.720 175.502 174.700 0.137 0.000 1.065 148 T CA -0.563 61.635 62.100 0.164 0.000 1.105 148 T CB 1.020 70.014 68.868 0.210 0.000 0.979 148 T HN 0.669 nan 8.240 nan 0.000 0.544 149 K N 1.670 122.169 120.400 0.164 0.000 2.103 149 K HA 0.153 4.474 4.320 0.001 0.000 0.204 149 K C 1.714 178.433 176.600 0.198 0.000 1.052 149 K CA 0.672 57.024 56.287 0.109 0.000 0.945 149 K CB -0.873 31.624 32.500 -0.005 0.000 0.722 149 K HN 0.988 nan 8.250 nan 0.000 0.443 150 G N 2.036 111.060 108.800 0.373 0.000 2.581 150 G HA2 -0.355 3.606 3.960 0.001 0.000 0.291 150 G HA3 -0.355 3.606 3.960 0.001 0.000 0.291 150 G C -0.406 174.560 174.900 0.110 0.000 1.277 150 G CA 0.296 45.463 45.100 0.112 0.000 0.959 150 G HN 0.407 nan 8.290 nan 0.000 0.554 151 E N 0.814 121.039 120.200 0.042 0.000 2.580 151 E HA 0.483 4.834 4.350 0.001 0.000 0.248 151 E C -2.720 173.898 176.600 0.030 0.000 1.018 151 E CA -1.812 54.610 56.400 0.037 0.000 0.775 151 E CB 1.459 31.167 29.700 0.012 0.000 1.378 151 E HN 0.291 nan 8.360 nan 0.000 0.401 152 P HA 0.170 nan 4.420 nan 0.000 0.271 152 P C 0.522 177.836 177.300 0.024 0.000 1.216 152 P CA 0.636 63.752 63.100 0.027 0.000 0.776 152 P CB 0.977 32.689 31.700 0.021 0.000 0.881 153 G N 1.776 110.591 108.800 0.026 0.000 2.148 153 G HA2 -0.271 3.690 3.960 0.001 0.000 0.254 153 G HA3 -0.271 3.690 3.960 0.001 0.000 0.254 153 G C 0.696 175.607 174.900 0.018 0.000 0.981 153 G CA 0.704 45.818 45.100 0.022 0.000 0.670 153 G HN 0.666 nan 8.290 nan 0.000 0.528 154 T N -3.795 110.771 114.554 0.019 0.000 2.964 154 T HA 0.448 4.799 4.350 0.001 0.000 0.249 154 T C 2.453 177.162 174.700 0.015 0.000 1.000 154 T CA 1.570 63.679 62.100 0.014 0.000 0.992 154 T CB 0.402 69.277 68.868 0.011 0.000 1.087 154 T HN 2.054 nan 8.240 nan 0.000 0.489 155 G N 2.192 111.005 108.800 0.022 0.000 2.166 155 G HA2 -0.282 3.679 3.960 0.001 0.000 0.260 155 G HA3 -0.282 3.679 3.960 0.001 0.000 0.260 155 G C 0.004 174.916 174.900 0.020 0.000 0.986 155 G CA 0.234 45.350 45.100 0.027 0.000 0.683 155 G HN 0.780 nan 8.290 nan 0.000 0.527 156 N N 0.233 118.940 118.700 0.012 0.000 2.420 156 N HA 0.376 5.117 4.740 0.001 0.000 0.249 156 N C 1.232 176.738 175.510 -0.006 0.000 1.033 156 N CA -0.738 52.314 53.050 0.002 0.000 0.944 156 N CB 0.730 39.215 38.487 -0.003 0.000 1.113 156 N HN 0.044 nan 8.380 nan 0.000 0.502 157 I N 4.615 125.181 120.570 -0.006 0.000 2.916 157 I HA -0.110 4.061 4.170 0.001 0.000 0.267 157 I C 1.851 177.941 176.117 -0.045 0.000 1.263 157 I CA 0.607 61.897 61.300 -0.016 0.000 1.471 157 I CB -0.188 37.808 38.000 -0.007 0.000 1.089 157 I HN 0.477 nan 8.210 nan 0.000 0.468 158 V N 0.335 120.220 119.914 -0.048 0.000 2.392 158 V HA -0.248 3.873 4.120 0.001 0.000 0.249 158 V C 2.377 178.393 176.094 -0.130 0.000 1.059 158 V CA 2.041 64.301 62.300 -0.067 0.000 1.051 158 V CB -0.313 31.482 31.823 -0.047 0.000 0.658 158 V HN 0.423 nan 8.190 nan 0.000 0.455 159 E N 0.077 120.176 120.200 -0.170 0.000 2.086 159 E HA 0.016 4.367 4.350 0.001 0.000 0.190 159 E C 2.306 178.559 176.600 -0.579 0.000 0.975 159 E CA 1.269 57.445 56.400 -0.374 0.000 0.813 159 E CB -0.757 28.793 29.700 -0.250 0.000 0.768 159 E HN 0.640 nan 8.360 nan 0.000 0.457 160 A N 1.267 123.933 122.820 -0.257 0.000 1.873 160 A HA -0.205 4.116 4.320 0.001 0.000 0.218 160 A C 2.614 180.123 177.584 -0.125 0.000 1.193 160 A CA 1.967 53.922 52.037 -0.136 0.000 0.629 160 A CB -0.944 18.037 19.000 -0.031 0.000 0.826 160 A HN 0.143 nan 8.150 nan 0.000 0.447 161 V N -0.003 119.843 119.914 -0.112 0.000 2.287 161 V HA -0.290 3.830 4.120 0.001 0.000 0.248 161 V C 2.688 178.736 176.094 -0.078 0.000 1.053 161 V CA 2.423 64.680 62.300 -0.073 0.000 1.027 161 V CB -0.815 30.974 31.823 -0.056 0.000 0.646 161 V HN 0.670 nan 8.190 nan 0.000 0.447 162 R N -0.707 119.707 120.500 -0.144 0.000 2.073 162 R HA -0.187 4.153 4.340 0.001 0.000 0.234 162 R C 2.298 178.605 176.300 0.011 0.000 1.134 162 R CA 2.218 58.263 56.100 -0.092 0.000 0.952 162 R CB -0.346 29.875 30.300 -0.132 0.000 0.850 162 R HN 0.710 nan 8.270 nan 0.000 0.433 163 H N -0.980 118.095 119.070 0.008 0.000 2.363 163 H HA -0.097 4.460 4.556 0.002 0.000 0.301 163 H C 2.024 177.358 175.328 0.010 0.000 1.074 163 H CA 1.265 57.318 56.048 0.010 0.000 1.354 163 H CB 0.002 29.771 29.762 0.013 0.000 1.397 163 H HN 0.162 nan 8.280 nan 0.000 0.516 164 M N 0.928 120.594 119.600 0.110 0.000 2.099 164 M HA -0.103 4.378 4.480 0.001 0.000 0.262 164 M C 2.005 178.328 176.300 0.038 0.000 1.067 164 M CA 1.445 56.782 55.300 0.060 0.000 1.124 164 M CB 0.017 32.631 32.600 0.024 0.000 1.353 164 M HN -0.019 nan 8.290 nan 0.000 0.410 165 R N -0.038 120.477 120.500 0.026 0.000 2.091 165 R HA -0.173 4.168 4.340 0.001 0.000 0.238 165 R C 2.259 178.577 176.300 0.031 0.000 1.136 165 R CA 1.568 57.680 56.100 0.019 0.000 0.959 165 R CB -0.694 29.612 30.300 0.010 0.000 0.856 165 R HN 0.309 nan 8.270 nan 0.000 0.437 166 K N 0.793 121.223 120.400 0.051 0.000 1.984 166 K HA -0.062 4.258 4.320 0.001 0.000 0.209 166 K C 2.024 178.648 176.600 0.039 0.000 1.046 166 K CA 1.238 57.554 56.287 0.050 0.000 0.934 166 K CB -0.577 31.968 32.500 0.074 0.000 0.717 166 K HN -0.087 nan 8.250 nan 0.000 0.438 167 V N 1.972 121.913 119.914 0.045 0.000 2.282 167 V HA -0.309 3.812 4.120 0.001 0.000 0.249 167 V C 1.976 178.085 176.094 0.024 0.000 1.057 167 V CA 2.258 64.577 62.300 0.031 0.000 1.032 167 V CB -0.759 31.086 31.823 0.037 0.000 0.645 167 V HN 0.384 nan 8.190 nan 0.000 0.447 168 N N 0.334 119.049 118.700 0.024 0.000 2.142 168 N HA -0.092 4.649 4.740 0.001 0.000 0.186 168 N C 1.867 177.386 175.510 0.014 0.000 1.023 168 N CA 1.626 54.686 53.050 0.017 0.000 0.852 168 N CB -0.607 37.887 38.487 0.012 0.000 0.998 168 N HN 0.499 nan 8.380 nan 0.000 0.424 169 A N 1.081 123.910 122.820 0.016 0.000 1.902 169 A HA -0.183 4.138 4.320 0.001 0.000 0.217 169 A C 2.139 179.731 177.584 0.013 0.000 1.181 169 A CA 1.394 53.439 52.037 0.014 0.000 0.623 169 A CB -0.611 18.398 19.000 0.016 0.000 0.818 169 A HN 0.347 nan 8.150 nan 0.000 0.443 170 Q N -0.644 119.165 119.800 0.014 0.000 2.119 170 Q HA -0.084 4.257 4.340 0.001 0.000 0.201 170 Q C 2.115 178.120 176.000 0.008 0.000 0.972 170 Q CA 1.457 57.267 55.803 0.011 0.000 0.847 170 Q CB -0.279 28.465 28.738 0.011 0.000 0.903 170 Q HN 0.499 nan 8.270 nan 0.000 0.433 171 V N 0.791 120.710 119.914 0.008 0.000 2.307 171 V HA -0.262 3.859 4.120 0.001 0.000 0.245 171 V C 2.177 178.273 176.094 0.004 0.000 1.045 171 V CA 1.733 64.035 62.300 0.004 0.000 1.024 171 V CB -0.464 31.363 31.823 0.006 0.000 0.651 171 V HN 0.292 nan 8.190 nan 0.000 0.449 172 R N 0.009 120.514 120.500 0.007 0.000 2.096 172 R HA -0.231 4.110 4.340 0.001 0.000 0.240 172 R C 2.469 178.773 176.300 0.006 0.000 1.139 172 R CA 1.975 58.079 56.100 0.007 0.000 0.952 172 R CB -0.383 29.922 30.300 0.009 0.000 0.854 172 R HN 0.456 nan 8.270 nan 0.000 0.436 173 K N 0.665 121.069 120.400 0.007 0.000 2.026 173 K HA -0.124 4.197 4.320 0.001 0.000 0.208 173 K C 1.958 178.562 176.600 0.006 0.000 1.048 173 K CA 1.405 57.696 56.287 0.008 0.000 0.929 173 K CB 0.029 32.535 32.500 0.010 0.000 0.713 173 K HN 0.004 nan 8.250 nan 0.000 0.439 174 V N 0.917 120.832 119.914 0.003 0.000 2.343 174 V HA -0.229 3.891 4.120 0.001 0.000 0.247 174 V C 2.326 178.417 176.094 -0.006 0.000 1.051 174 V CA 1.530 63.829 62.300 -0.002 0.000 1.036 174 V CB -0.174 31.643 31.823 -0.010 0.000 0.654 174 V HN 0.173 nan 8.190 nan 0.000 0.451 175 V N 0.128 120.040 119.914 -0.004 0.000 2.407 175 V HA -0.200 3.921 4.120 0.001 0.000 0.248 175 V C 2.518 178.612 176.094 -0.000 0.000 1.055 175 V CA 1.994 64.292 62.300 -0.004 0.000 1.049 175 V CB -0.842 30.980 31.823 -0.002 0.000 0.662 175 V HN 0.569 nan 8.190 nan 0.000 0.455 176 A N 0.125 122.947 122.820 0.003 0.000 2.081 176 A HA 0.210 4.531 4.320 0.001 0.000 0.214 176 A C 1.374 178.962 177.584 0.007 0.000 1.158 176 A CA 0.394 52.434 52.037 0.005 0.000 0.724 176 A CB -0.264 18.740 19.000 0.007 0.000 0.826 176 A HN 0.622 nan 8.150 nan 0.000 0.463 177 M N -0.787 118.817 119.600 0.008 0.000 2.228 177 M HA 0.418 4.899 4.480 0.001 0.000 0.326 177 M C 0.353 176.661 176.300 0.014 0.000 1.122 177 M CA -0.148 55.159 55.300 0.012 0.000 1.161 177 M CB 0.327 32.936 32.600 0.015 0.000 1.437 177 M HN 0.067 nan 8.290 nan 0.000 0.465 178 S N 0.671 116.382 115.700 0.018 0.000 2.544 178 S HA -0.030 4.441 4.470 0.001 0.000 0.290 178 S C 0.998 175.616 174.600 0.030 0.000 1.276 178 S CA 0.067 58.280 58.200 0.021 0.000 1.075 178 S CB 0.239 63.451 63.200 0.020 0.000 0.849 178 S HN 0.968 nan 8.310 nan 0.000 0.494 179 E N 2.848 123.067 120.200 0.031 0.000 2.130 179 E HA -0.245 4.105 4.350 0.001 0.000 0.196 179 E C 1.125 177.770 176.600 0.074 0.000 0.998 179 E CA 1.844 58.271 56.400 0.045 0.000 0.806 179 E CB -0.169 29.554 29.700 0.039 0.000 0.738 179 E HN 0.951 nan 8.360 nan 0.000 0.459 180 D N -0.098 120.337 120.400 0.058 0.000 2.378 180 D HA -0.147 4.494 4.640 0.001 0.000 0.227 180 D C 0.846 177.179 176.300 0.055 0.000 1.012 180 D CA 0.699 54.733 54.000 0.057 0.000 0.905 180 D CB -0.221 40.600 40.800 0.036 0.000 0.895 180 D HN 0.366 nan 8.370 nan 0.000 0.532 181 E N -0.776 119.458 120.200 0.057 0.000 2.481 181 E HA 0.078 4.429 4.350 0.001 0.000 0.198 181 E C 1.236 177.883 176.600 0.077 0.000 1.027 181 E CA -0.358 56.074 56.400 0.052 0.000 0.900 181 E CB 0.303 30.025 29.700 0.036 0.000 0.993 181 E HN 0.080 nan 8.360 nan 0.000 0.482 182 L N 0.629 121.926 121.223 0.124 0.000 2.156 182 L HA -0.067 4.273 4.340 0.001 0.000 0.208 182 L C 2.156 179.189 176.870 0.272 0.000 1.095 182 L CA 1.421 56.365 54.840 0.173 0.000 0.770 182 L CB -0.351 41.809 42.059 0.167 0.000 0.914 182 L HN 0.239 nan 8.230 nan 0.000 0.439 183 M N -1.113 118.640 119.600 0.255 0.000 2.132 183 M HA -0.150 4.331 4.480 0.001 0.000 0.263 183 M C 2.110 178.447 176.300 0.063 0.000 1.065 183 M CA 1.917 57.275 55.300 0.096 0.000 1.122 183 M CB -0.872 31.634 32.600 -0.156 0.000 1.365 183 M HN 0.151 nan 8.290 nan 0.000 0.411 184 T N 0.094 114.675 114.554 0.046 0.000 2.720 184 T HA -0.173 4.178 4.350 0.001 0.000 0.268 184 T C 1.646 176.373 174.700 0.044 0.000 1.037 184 T CA 1.795 63.915 62.100 0.032 0.000 1.144 184 T CB -0.313 68.569 68.868 0.023 0.000 0.864 184 T HN 0.475 nan 8.240 nan 0.000 0.444 185 E N 1.507 121.743 120.200 0.059 0.000 2.058 185 E HA -0.070 4.280 4.350 0.001 0.000 0.194 185 E C 2.260 178.896 176.600 0.060 0.000 0.997 185 E CA 1.509 57.940 56.400 0.052 0.000 0.801 185 E CB -0.647 29.083 29.700 0.050 0.000 0.746 185 E HN 0.418 nan 8.360 nan 0.000 0.450 186 A N 0.947 123.827 122.820 0.099 0.000 1.908 186 A HA -0.251 4.069 4.320 0.001 0.000 0.218 186 A C 2.215 179.839 177.584 0.067 0.000 1.181 186 A CA 2.011 54.111 52.037 0.105 0.000 0.627 186 A CB -0.650 18.479 19.000 0.214 0.000 0.818 186 A HN 0.262 nan 8.150 nan 0.000 0.445 187 K N -0.528 119.906 120.400 0.056 0.000 2.026 187 K HA -0.228 4.093 4.320 0.001 0.000 0.208 187 K C 2.029 178.642 176.600 0.022 0.000 1.048 187 K CA 1.713 58.018 56.287 0.030 0.000 0.929 187 K CB -0.279 32.230 32.500 0.015 0.000 0.713 187 K HN 0.483 nan 8.250 nan 0.000 0.439 188 N N 0.693 119.407 118.700 0.023 0.000 2.104 188 N HA -0.151 4.590 4.740 0.001 0.000 0.190 188 N C 1.674 177.193 175.510 0.014 0.000 1.024 188 N CA 1.322 54.382 53.050 0.016 0.000 0.853 188 N CB -0.065 38.432 38.487 0.017 0.000 1.008 188 N HN 0.179 nan 8.380 nan 0.000 0.424 189 L N -1.276 119.958 121.223 0.018 0.000 2.418 189 L HA 0.186 4.527 4.340 0.001 0.000 0.218 189 L C 1.105 177.979 176.870 0.007 0.000 1.125 189 L CA 0.474 55.321 54.840 0.011 0.000 0.835 189 L CB -0.462 41.605 42.059 0.012 0.000 0.953 189 L HN 0.403 nan 8.230 nan 0.000 0.454 190 G N 0.849 109.657 108.800 0.013 0.000 2.246 190 G HA2 -0.222 3.739 3.960 0.001 0.000 0.273 190 G HA3 -0.222 3.739 3.960 0.001 0.000 0.273 190 G C 0.150 175.056 174.900 0.010 0.000 1.055 190 G CA 0.187 45.293 45.100 0.010 0.000 0.851 190 G HN 0.495 nan 8.290 nan 0.000 0.500 191 A N 0.123 122.957 122.820 0.023 0.000 2.292 191 A HA 0.826 5.146 4.320 0.001 0.000 0.319 191 A C -1.788 175.823 177.584 0.044 0.000 1.206 191 A CA -1.633 50.416 52.037 0.021 0.000 0.835 191 A CB 1.048 20.058 19.000 0.016 0.000 1.164 191 A HN 0.139 nan 8.150 nan 0.000 0.505 192 P HA -0.045 nan 4.420 nan 0.000 0.260 192 P C 0.228 177.573 177.300 0.075 0.000 1.185 192 P CA 0.385 63.519 63.100 0.056 0.000 0.763 192 P CB 0.125 31.841 31.700 0.028 0.000 0.776 193 Y N 4.879 125.178 120.300 -0.001 0.000 2.128 193 Y HA -0.284 4.267 4.550 0.001 0.000 0.284 193 Y C 1.919 177.820 175.900 0.002 0.000 1.154 193 Y CA 1.860 59.960 58.100 0.001 0.000 1.149 193 Y CB -0.144 38.317 38.460 0.001 0.000 0.976 193 Y HN 0.340 nan 8.280 nan 0.000 0.505 194 E N 0.269 120.455 120.200 -0.023 0.000 2.153 194 E HA -0.199 4.152 4.350 0.001 0.000 0.194 194 E C 2.380 178.903 176.600 -0.129 0.000 0.988 194 E CA 1.218 57.554 56.400 -0.106 0.000 0.811 194 E CB -0.498 29.207 29.700 0.009 0.000 0.746 194 E HN 0.554 nan 8.360 nan 0.000 0.466 195 L N 0.076 121.251 121.223 -0.079 0.000 2.093 195 L HA -0.174 4.167 4.340 0.001 0.000 0.208 195 L C 2.458 179.268 176.870 -0.101 0.000 1.085 195 L CA 0.459 55.259 54.840 -0.067 0.000 0.755 195 L CB -0.216 41.823 42.059 -0.033 0.000 0.904 195 L HN 0.134 nan 8.230 nan 0.000 0.435 196 L N -0.736 120.402 121.223 -0.142 0.000 2.056 196 L HA -0.206 4.135 4.340 0.001 0.000 0.207 196 L C 2.256 179.001 176.870 -0.208 0.000 1.078 196 L CA 1.381 56.132 54.840 -0.149 0.000 0.749 196 L CB -0.491 41.489 42.059 -0.132 0.000 0.901 196 L HN 0.125 nan 8.230 nan 0.000 0.433 197 L N -0.845 120.158 121.223 -0.366 0.000 2.042 197 L HA -0.237 4.104 4.340 0.001 0.000 0.210 197 L C 2.479 179.250 176.870 -0.165 0.000 1.076 197 L CA 1.755 56.397 54.840 -0.330 0.000 0.749 197 L CB -0.764 41.002 42.059 -0.488 0.000 0.893 197 L HN 0.369 nan 8.230 nan 0.000 0.432 198 Q N -0.470 119.249 119.800 -0.134 0.000 2.167 198 Q HA -0.114 4.226 4.340 0.001 0.000 0.202 198 Q C 2.133 178.101 176.000 -0.054 0.000 0.970 198 Q CA 1.729 57.488 55.803 -0.074 0.000 0.855 198 Q CB -0.286 28.419 28.738 -0.054 0.000 0.911 198 Q HN 0.638 nan 8.270 nan 0.000 0.438 199 I N 0.082 120.617 120.570 -0.058 0.000 2.179 199 I HA -0.319 3.852 4.170 0.001 0.000 0.242 199 I C 2.331 178.428 176.117 -0.034 0.000 1.088 199 I CA 1.452 62.730 61.300 -0.038 0.000 1.357 199 I CB -0.301 37.678 38.000 -0.035 0.000 1.051 199 I HN 0.215 nan 8.210 nan 0.000 0.409 200 K N 1.339 121.711 120.400 -0.048 0.000 2.032 200 K HA -0.233 4.088 4.320 0.001 0.000 0.209 200 K C 2.141 178.725 176.600 -0.027 0.000 1.048 200 K CA 1.666 57.931 56.287 -0.036 0.000 0.927 200 K CB 0.005 32.478 32.500 -0.045 0.000 0.712 200 K HN 0.167 nan 8.250 nan 0.000 0.441 201 K N 0.143 120.523 120.400 -0.033 0.000 2.057 201 K HA -0.124 4.196 4.320 0.001 0.000 0.207 201 K C 1.666 178.258 176.600 -0.014 0.000 1.049 201 K CA 1.672 57.946 56.287 -0.022 0.000 0.931 201 K CB -0.050 32.435 32.500 -0.026 0.000 0.714 201 K HN 0.226 nan 8.250 nan 0.000 0.440 202 D N -0.683 119.708 120.400 -0.015 0.000 2.312 202 D HA -0.020 4.621 4.640 0.001 0.000 0.211 202 D C 1.106 177.404 176.300 -0.003 0.000 0.964 202 D CA 1.068 55.064 54.000 -0.007 0.000 0.877 202 D CB 0.096 40.893 40.800 -0.005 0.000 0.924 202 D HN 0.422 nan 8.370 nan 0.000 0.515 203 G N 1.143 109.939 108.800 -0.006 0.000 2.153 203 G HA2 -0.321 3.639 3.960 0.001 0.000 0.252 203 G HA3 -0.321 3.639 3.960 0.001 0.000 0.252 203 G C 0.210 175.111 174.900 0.001 0.000 0.994 203 G CA 0.967 46.066 45.100 -0.002 0.000 0.698 203 G HN 0.568 nan 8.290 nan 0.000 0.521 204 K N -1.577 118.823 120.400 -0.000 0.000 2.642 204 K HA 0.646 4.967 4.320 0.001 0.000 0.290 204 K C -0.297 176.305 176.600 0.004 0.000 1.006 204 K CA -1.395 54.895 56.287 0.005 0.000 0.869 204 K CB 0.762 33.269 32.500 0.010 0.000 1.499 204 K HN 0.103 nan 8.250 nan 0.000 0.403 205 L N 1.891 123.120 121.223 0.010 0.000 2.483 205 L HA 0.108 4.449 4.340 0.001 0.000 0.276 205 L C -1.225 175.655 176.870 0.017 0.000 1.213 205 L CA -1.324 53.524 54.840 0.013 0.000 0.843 205 L CB 0.597 42.669 42.059 0.022 0.000 1.107 205 L HN 0.689 nan 8.230 nan 0.000 0.487 206 P HA 0.003 nan 4.420 nan 0.000 0.245 206 P C -0.231 177.090 177.300 0.034 0.000 1.206 206 P CA 0.508 63.621 63.100 0.021 0.000 0.781 206 P CB 0.217 31.926 31.700 0.015 0.000 0.994 207 V N -2.926 117.013 119.914 0.042 0.000 3.102 207 V HA 0.615 4.736 4.120 0.001 0.000 0.312 207 V C 0.161 176.293 176.094 0.064 0.000 1.135 207 V CA -1.553 60.781 62.300 0.056 0.000 1.022 207 V CB 1.744 33.605 31.823 0.064 0.000 1.056 207 V HN -0.113 nan 8.190 nan 0.000 0.436 208 V N 1.009 120.966 119.914 0.073 0.000 2.811 208 V HA 0.565 4.685 4.120 0.001 0.000 0.302 208 V C -0.177 175.996 176.094 0.133 0.000 1.063 208 V CA 0.235 62.599 62.300 0.107 0.000 1.088 208 V CB 1.024 32.927 31.823 0.133 0.000 0.982 208 V HN 1.215 nan 8.190 nan 0.000 0.485 209 N N 3.589 122.406 118.700 0.194 0.000 2.540 209 N HA 0.462 5.203 4.740 0.001 0.000 0.275 209 N C -1.412 174.299 175.510 0.335 0.000 1.053 209 N CA -0.494 52.681 53.050 0.208 0.000 0.876 209 N CB 0.832 39.389 38.487 0.117 0.000 1.284 209 N HN 0.628 nan 8.380 nan 0.000 0.518 210 F N 1.279 121.278 119.950 0.083 0.000 2.378 210 F HA 0.692 5.220 4.527 0.001 0.000 0.325 210 F C 1.057 176.937 175.800 0.132 0.000 1.097 210 F CA -1.222 56.840 58.000 0.103 0.000 1.079 210 F CB 1.146 40.269 39.000 0.205 0.000 1.240 210 F HN 0.449 nan 8.300 nan 0.000 0.519 211 A N 1.266 124.214 122.820 0.213 0.000 2.327 211 A HA 0.801 5.121 4.320 0.001 0.000 0.283 211 A C -0.721 177.037 177.584 0.290 0.000 1.127 211 A CA 0.149 52.286 52.037 0.167 0.000 0.810 211 A CB 0.098 19.118 19.000 0.033 0.000 1.066 211 A HN 1.078 nan 8.150 nan 0.000 0.492 212 A N 0.591 123.533 122.820 0.203 0.000 2.589 212 A HA 0.760 5.081 4.320 0.001 0.000 0.296 212 A C 0.177 177.816 177.584 0.092 0.000 1.062 212 A CA 0.135 52.276 52.037 0.172 0.000 0.686 212 A CB 0.656 19.680 19.000 0.039 0.000 1.282 212 A HN 2.773 nan 8.150 nan 0.000 0.404 213 G N -0.201 108.647 108.800 0.079 0.000 2.898 213 G HA2 0.478 4.439 3.960 0.001 0.000 0.267 213 G HA3 0.478 4.439 3.960 0.001 0.000 0.267 213 G C 1.162 176.088 174.900 0.042 0.000 1.061 213 G CA 1.076 46.208 45.100 0.053 0.000 1.230 213 G HN 2.937 nan 8.290 nan 0.000 0.569 214 G N -1.863 106.966 108.800 0.048 0.000 2.613 214 G HA2 0.137 4.098 3.960 0.001 0.000 0.199 214 G HA3 0.137 4.098 3.960 0.001 0.000 0.199 214 G C 0.340 175.265 174.900 0.042 0.000 0.991 214 G CA 0.270 45.390 45.100 0.034 0.000 0.756 214 G HN 1.656 nan 8.290 nan 0.000 0.515 215 V N 2.047 121.996 119.914 0.058 0.000 2.403 215 V HA 0.506 4.627 4.120 0.001 0.000 0.265 215 V C 1.309 177.456 176.094 0.087 0.000 1.034 215 V CA 1.179 63.514 62.300 0.058 0.000 1.036 215 V CB 0.737 32.593 31.823 0.055 0.000 1.032 215 V HN 0.758 nan 8.190 nan 0.000 0.478 216 A N 4.245 127.120 122.820 0.092 0.000 2.192 216 A HA 0.382 4.703 4.320 0.001 0.000 0.208 216 A C 1.022 178.746 177.584 0.234 0.000 1.220 216 A CA 0.729 52.854 52.037 0.148 0.000 0.900 216 A CB 0.415 19.473 19.000 0.096 0.000 0.937 216 A HN 0.750 nan 8.150 nan 0.000 0.487 217 T N -5.185 109.446 114.554 0.128 0.000 2.901 217 T HA 0.545 4.896 4.350 0.001 0.000 0.293 217 T C -2.589 172.094 174.700 -0.030 0.000 1.084 217 T CA -1.595 60.562 62.100 0.095 0.000 1.008 217 T CB 1.750 70.668 68.868 0.085 0.000 1.170 217 T HN -0.177 nan 8.240 nan 0.000 0.509 218 P HA -0.075 nan 4.420 nan 0.000 0.216 218 P C 1.712 178.999 177.300 -0.021 0.000 1.153 218 P CA 1.847 64.887 63.100 -0.100 0.000 0.858 218 P CB -0.287 31.352 31.700 -0.103 0.000 0.789 219 A N -0.202 122.624 122.820 0.010 0.000 1.908 219 A HA -0.243 4.078 4.320 0.001 0.000 0.218 219 A C 1.999 179.601 177.584 0.029 0.000 1.181 219 A CA 2.184 54.244 52.037 0.038 0.000 0.627 219 A CB -1.428 17.595 19.000 0.038 0.000 0.818 219 A HN 0.110 nan 8.150 nan 0.000 0.445 220 D N 0.088 120.497 120.400 0.016 0.000 2.097 220 D HA -0.061 4.580 4.640 0.001 0.000 0.195 220 D C 2.292 178.586 176.300 -0.011 0.000 0.989 220 D CA 1.581 55.585 54.000 0.008 0.000 0.827 220 D CB -0.557 40.253 40.800 0.017 0.000 0.966 220 D HN 0.418 nan 8.370 nan 0.000 0.456 221 A N 1.223 124.029 122.820 -0.023 0.000 1.865 221 A HA -0.118 4.203 4.320 0.001 0.000 0.217 221 A C 2.347 179.895 177.584 -0.059 0.000 1.191 221 A CA 2.650 54.655 52.037 -0.053 0.000 0.623 221 A CB -0.908 18.050 19.000 -0.070 0.000 0.826 221 A HN 0.248 nan 8.150 nan 0.000 0.444 222 A N -0.625 122.195 122.820 0.000 0.000 1.902 222 A HA -0.049 4.272 4.320 0.001 0.000 0.217 222 A C 2.149 179.755 177.584 0.035 0.000 1.181 222 A CA 1.778 53.856 52.037 0.069 0.000 0.623 222 A CB -0.673 18.427 19.000 0.166 0.000 0.818 222 A HN 0.800 nan 8.150 nan 0.000 0.443 223 L N -0.858 120.382 121.223 0.028 0.000 2.042 223 L HA -0.195 4.146 4.340 0.001 0.000 0.210 223 L C 2.288 179.123 176.870 -0.057 0.000 1.076 223 L CA 2.183 57.029 54.840 0.010 0.000 0.749 223 L CB -0.467 41.597 42.059 0.008 0.000 0.893 223 L HN 0.306 nan 8.230 nan 0.000 0.432 224 M N -1.338 118.208 119.600 -0.089 0.000 2.159 224 M HA -0.163 4.318 4.480 0.001 0.000 0.263 224 M C 2.151 178.313 176.300 -0.230 0.000 1.063 224 M CA 1.492 56.717 55.300 -0.125 0.000 1.110 224 M CB -1.149 31.388 32.600 -0.104 0.000 1.374 224 M HN 0.314 nan 8.290 nan 0.000 0.411 225 M N -0.409 118.969 119.600 -0.370 0.000 2.132 225 M HA -0.154 4.327 4.480 0.001 0.000 0.263 225 M C 2.145 177.999 176.300 -0.744 0.000 1.065 225 M CA 1.493 56.350 55.300 -0.737 0.000 1.122 225 M CB -1.547 30.309 32.600 -1.240 0.000 1.365 225 M HN 0.264 nan 8.290 nan 0.000 0.411 226 Q N 1.020 120.584 119.800 -0.393 0.000 2.135 226 Q HA -0.062 4.279 4.340 0.001 0.000 0.204 226 Q C 1.705 177.677 176.000 -0.045 0.000 0.981 226 Q CA 1.461 57.243 55.803 -0.036 0.000 0.856 226 Q CB -0.444 28.380 28.738 0.142 0.000 0.902 226 Q HN 0.577 nan 8.270 nan 0.000 0.425 227 L N -1.378 119.795 121.223 -0.083 0.000 2.599 227 L HA 0.203 4.544 4.340 0.001 0.000 0.230 227 L C 1.081 177.911 176.870 -0.066 0.000 1.141 227 L CA 0.517 55.325 54.840 -0.053 0.000 0.877 227 L CB -0.167 41.866 42.059 -0.043 0.000 1.009 227 L HN 0.540 nan 8.230 nan 0.000 0.447 228 G N -0.550 108.178 108.800 -0.120 0.000 2.184 228 G HA2 -0.197 3.764 3.960 0.001 0.000 0.206 228 G HA3 -0.197 3.764 3.960 0.001 0.000 0.206 228 G C 0.393 175.220 174.900 -0.122 0.000 0.995 228 G CA -0.186 44.853 45.100 -0.102 0.000 0.651 228 G HN 0.437 nan 8.290 nan 0.000 0.511 229 A N 0.250 122.968 122.820 -0.171 0.000 2.483 229 A HA 0.501 4.821 4.320 0.001 0.000 0.238 229 A C 1.086 178.523 177.584 -0.246 0.000 1.070 229 A CA 0.864 52.797 52.037 -0.174 0.000 0.770 229 A CB 0.288 19.163 19.000 -0.208 0.000 1.008 229 A HN 0.179 nan 8.150 nan 0.000 0.497 230 D N 0.487 120.763 120.400 -0.207 0.000 2.340 230 D HA 0.304 4.945 4.640 0.001 0.000 0.220 230 D C 0.822 176.724 176.300 -0.663 0.000 1.039 230 D CA 1.610 55.468 54.000 -0.236 0.000 0.866 230 D CB 0.413 41.243 40.800 0.050 0.000 0.913 230 D HN 0.855 nan 8.370 nan 0.000 0.523 231 G N -0.917 107.189 108.800 -1.157 0.000 2.315 231 G HA2 0.331 4.292 3.960 0.001 0.000 0.294 231 G HA3 0.331 4.292 3.960 0.001 0.000 0.294 231 G C -1.946 172.157 174.900 -1.328 0.000 1.300 231 G CA -0.623 43.414 45.100 -1.772 0.000 0.843 231 G HN -0.051 nan 8.290 nan 0.000 0.527 232 V N 0.134 119.583 119.914 -0.775 0.000 2.686 232 V HA 0.634 4.755 4.120 0.001 0.000 0.306 232 V C -1.079 175.035 176.094 0.033 0.000 1.065 232 V CA -0.622 61.569 62.300 -0.183 0.000 0.894 232 V CB 1.703 33.438 31.823 -0.147 0.000 1.004 232 V HN 0.612 nan 8.190 nan 0.000 0.424 233 F N 3.504 123.562 119.950 0.179 0.000 2.408 233 F HA 0.693 5.221 4.527 0.002 0.000 0.344 233 F C 0.179 176.032 175.800 0.087 0.000 1.112 233 F CA -0.438 57.650 58.000 0.146 0.000 1.096 233 F CB 1.806 40.883 39.000 0.128 0.000 1.129 233 F HN 0.154 nan 8.300 nan 0.000 0.486 234 V N 2.350 122.418 119.914 0.256 0.000 2.823 234 V HA 0.718 4.838 4.120 0.001 0.000 0.312 234 V C 0.328 176.535 176.094 0.188 0.000 1.072 234 V CA -0.834 61.574 62.300 0.181 0.000 0.937 234 V CB 1.751 33.644 31.823 0.117 0.000 1.013 234 V HN 0.892 nan 8.190 nan 0.000 0.430 235 G N 1.051 109.947 108.800 0.160 0.000 2.532 235 G HA2 0.375 4.336 3.960 0.001 0.000 0.291 235 G HA3 0.375 4.336 3.960 0.001 0.000 0.291 235 G C 0.967 175.968 174.900 0.168 0.000 1.349 235 G CA 0.187 45.378 45.100 0.151 0.000 1.038 235 G HN 0.634 nan 8.290 nan 0.000 0.518 236 S N -0.478 115.321 115.700 0.166 0.000 2.442 236 S HA -0.096 4.375 4.470 0.001 0.000 0.236 236 S C 2.496 177.203 174.600 0.179 0.000 1.007 236 S CA 1.249 59.584 58.200 0.226 0.000 0.965 236 S CB -0.459 62.835 63.200 0.157 0.000 0.773 236 S HN 0.817 nan 8.310 nan 0.000 0.504 237 G N 2.018 110.865 108.800 0.078 0.000 2.517 237 G HA2 -0.223 3.738 3.960 0.001 0.000 0.222 237 G HA3 -0.223 3.738 3.960 0.001 0.000 0.222 237 G C 1.248 176.061 174.900 -0.146 0.000 1.109 237 G CA 0.701 45.788 45.100 -0.022 0.000 0.746 237 G HN 0.521 nan 8.290 nan 0.000 0.576 238 I N -0.271 120.229 120.570 -0.116 0.000 2.185 238 I HA -0.220 3.951 4.170 0.001 0.000 0.246 238 I C 2.090 177.917 176.117 -0.483 0.000 1.088 238 I CA 1.280 62.413 61.300 -0.279 0.000 1.347 238 I CB -0.308 37.473 38.000 -0.365 0.000 1.041 238 I HN 0.132 nan 8.210 nan 0.000 0.415 239 F N 0.710 120.662 119.950 0.003 0.000 2.789 239 F HA 0.035 4.563 4.527 0.001 0.000 0.300 239 F C 2.117 177.896 175.800 -0.036 0.000 1.132 239 F CA 0.448 58.446 58.000 -0.005 0.000 1.404 239 F CB -0.397 38.612 39.000 0.014 0.000 1.114 239 F HN -0.088 nan 8.300 nan 0.000 0.584 240 K N -0.041 120.373 120.400 0.023 0.000 2.305 240 K HA 0.010 4.331 4.320 0.001 0.000 0.199 240 K C 1.279 177.821 176.600 -0.096 0.000 1.047 240 K CA 0.378 56.650 56.287 -0.026 0.000 0.976 240 K CB -0.048 32.424 32.500 -0.047 0.000 0.765 240 K HN 0.154 nan 8.250 nan 0.000 0.474 241 S N 1.308 116.890 115.700 -0.197 0.000 2.576 241 S HA -0.069 4.401 4.470 0.001 0.000 0.272 241 S C 0.722 175.255 174.600 -0.112 0.000 1.352 241 S CA -0.304 57.744 58.200 -0.253 0.000 1.021 241 S CB 0.637 63.558 63.200 -0.464 0.000 0.887 241 S HN 0.110 nan 8.310 nan 0.000 0.542 242 D N 1.013 121.362 120.400 -0.085 0.000 2.348 242 D HA -0.013 4.628 4.640 0.001 0.000 0.216 242 D C 0.092 176.389 176.300 -0.005 0.000 0.970 242 D CA 0.724 54.706 54.000 -0.031 0.000 0.889 242 D CB -0.103 40.683 40.800 -0.023 0.000 0.912 242 D HN 0.520 nan 8.370 nan 0.000 0.524 243 N N -0.255 118.444 118.700 -0.002 0.000 2.722 243 N HA 0.118 4.859 4.740 0.001 0.000 0.242 243 N C -2.287 173.245 175.510 0.037 0.000 1.398 243 N CA -1.461 51.606 53.050 0.028 0.000 0.755 243 N CB 1.531 40.042 38.487 0.040 0.000 1.268 243 N HN -0.277 nan 8.380 nan 0.000 0.522 244 P HA -0.147 nan 4.420 nan 0.000 0.216 244 P C 1.142 178.429 177.300 -0.021 0.000 1.157 244 P CA 1.744 64.805 63.100 -0.066 0.000 0.880 244 P CB 0.348 32.026 31.700 -0.036 0.000 0.791 245 A N -0.189 122.655 122.820 0.040 0.000 1.892 245 A HA -0.267 4.054 4.320 0.001 0.000 0.218 245 A C 2.138 179.741 177.584 0.032 0.000 1.188 245 A CA 2.027 54.091 52.037 0.044 0.000 0.631 245 A CB -1.103 17.931 19.000 0.056 0.000 0.822 245 A HN 0.162 nan 8.150 nan 0.000 0.447 246 K N -2.024 118.404 120.400 0.047 0.000 2.103 246 K HA -0.045 4.276 4.320 0.001 0.000 0.204 246 K C 1.813 178.440 176.600 0.046 0.000 1.052 246 K CA 1.276 57.588 56.287 0.042 0.000 0.945 246 K CB -0.276 32.255 32.500 0.052 0.000 0.722 246 K HN 0.487 nan 8.250 nan 0.000 0.443 247 F N 1.872 121.781 119.950 -0.068 0.000 2.084 247 F HA -0.185 4.343 4.527 0.001 0.000 0.296 247 F C 2.283 178.027 175.800 -0.093 0.000 1.111 247 F CA 1.378 59.329 58.000 -0.082 0.000 1.224 247 F CB -0.462 38.470 39.000 -0.112 0.000 0.991 247 F HN -0.025 nan 8.300 nan 0.000 0.471 248 A N -0.008 122.795 122.820 -0.029 0.000 1.892 248 A HA -0.321 4.000 4.320 0.001 0.000 0.218 248 A C 2.283 179.797 177.584 -0.117 0.000 1.188 248 A CA 2.266 54.246 52.037 -0.096 0.000 0.631 248 A CB -0.969 17.990 19.000 -0.068 0.000 0.822 248 A HN 0.465 nan 8.150 nan 0.000 0.447 249 K N -0.643 119.708 120.400 -0.081 0.000 2.057 249 K HA -0.059 4.261 4.320 0.001 0.000 0.207 249 K C 2.206 178.747 176.600 -0.099 0.000 1.049 249 K CA 1.192 57.441 56.287 -0.064 0.000 0.931 249 K CB -0.345 32.136 32.500 -0.031 0.000 0.714 249 K HN 0.396 nan 8.250 nan 0.000 0.440 250 A N 1.379 124.107 122.820 -0.154 0.000 1.908 250 A HA -0.172 4.148 4.320 0.001 0.000 0.218 250 A C 1.994 179.446 177.584 -0.220 0.000 1.181 250 A CA 1.476 53.400 52.037 -0.188 0.000 0.627 250 A CB -0.573 18.276 19.000 -0.252 0.000 0.818 250 A HN 0.278 nan 8.150 nan 0.000 0.445 251 I N -0.177 120.206 120.570 -0.312 0.000 2.226 251 I HA -0.173 3.998 4.170 0.001 0.000 0.245 251 I C 2.516 178.549 176.117 -0.140 0.000 1.100 251 I CA 1.161 62.312 61.300 -0.248 0.000 1.374 251 I CB -1.433 36.409 38.000 -0.262 0.000 1.057 251 I HN 0.140 nan 8.210 nan 0.000 0.413 252 V N 0.994 120.839 119.914 -0.115 0.000 2.343 252 V HA -0.252 3.869 4.120 0.001 0.000 0.247 252 V C 2.472 178.526 176.094 -0.066 0.000 1.051 252 V CA 1.715 63.967 62.300 -0.081 0.000 1.036 252 V CB -0.626 31.161 31.823 -0.060 0.000 0.654 252 V HN 0.425 nan 8.190 nan 0.000 0.451 253 E N 0.141 120.314 120.200 -0.044 0.000 2.072 253 E HA -0.159 4.191 4.350 0.001 0.000 0.191 253 E C 2.312 178.929 176.600 0.028 0.000 0.985 253 E CA 1.236 57.646 56.400 0.016 0.000 0.801 253 E CB -0.330 29.391 29.700 0.035 0.000 0.750 253 E HN 0.598 nan 8.360 nan 0.000 0.452 254 A N 0.809 123.623 122.820 -0.010 0.000 1.930 254 A HA -0.155 4.165 4.320 0.001 0.000 0.217 254 A C 2.333 179.940 177.584 0.037 0.000 1.175 254 A CA 1.710 53.757 52.037 0.015 0.000 0.627 254 A CB -0.723 18.265 19.000 -0.019 0.000 0.815 254 A HN 0.162 nan 8.150 nan 0.000 0.443 255 T N -0.179 114.362 114.554 -0.020 0.000 2.777 255 T HA -0.104 4.247 4.350 0.001 0.000 0.266 255 T C 2.018 176.733 174.700 0.024 0.000 1.040 255 T CA 1.918 63.996 62.100 -0.037 0.000 1.141 255 T CB -0.493 68.307 68.868 -0.114 0.000 0.868 255 T HN 0.563 nan 8.240 nan 0.000 0.444 256 T N 0.891 115.401 114.554 -0.074 0.000 2.737 256 T HA -0.083 4.268 4.350 0.001 0.000 0.265 256 T C 0.890 175.402 174.700 -0.313 0.000 1.038 256 T CA 0.965 62.927 62.100 -0.230 0.000 1.144 256 T CB -0.188 68.425 68.868 -0.425 0.000 0.866 256 T HN 0.419 nan 8.240 nan 0.000 0.434 257 H N 1.103 120.164 119.070 -0.015 0.000 2.421 257 H HA 0.240 4.796 4.556 0.001 0.000 0.241 257 H C 0.567 175.804 175.328 -0.151 0.000 1.428 257 H CA -0.832 55.136 56.048 -0.134 0.000 1.136 257 H CB -0.629 29.060 29.762 -0.122 0.000 1.612 257 H HN 0.504 nan 8.280 nan 0.000 0.537 258 F N 0.033 119.946 119.950 -0.061 0.000 2.699 258 F HA 0.024 4.552 4.527 0.002 0.000 0.298 258 F C 1.591 177.321 175.800 -0.116 0.000 1.154 258 F CA 0.617 58.578 58.000 -0.065 0.000 1.457 258 F CB -0.117 38.848 39.000 -0.058 0.000 1.106 258 F HN 0.049 nan 8.300 nan 0.000 0.585 259 T N -3.937 110.302 114.554 -0.526 0.000 3.085 259 T HA 0.105 4.455 4.350 0.001 0.000 0.264 259 T C 0.185 174.251 174.700 -1.057 0.000 1.019 259 T CA -0.261 61.391 62.100 -0.746 0.000 0.910 259 T CB -0.408 68.117 68.868 -0.573 0.000 1.059 259 T HN 0.184 nan 8.240 nan 0.000 0.542 260 D N 0.981 121.004 120.400 -0.628 0.000 2.500 260 D HA 0.190 4.831 4.640 0.001 0.000 0.219 260 D C 0.088 176.200 176.300 -0.312 0.000 1.137 260 D CA -0.855 52.883 54.000 -0.437 0.000 0.946 260 D CB 0.068 40.721 40.800 -0.245 0.000 1.022 260 D HN 0.234 nan 8.370 nan 0.000 0.518 261 Y N 1.970 122.253 120.300 -0.028 0.000 2.314 261 Y HA -0.012 4.539 4.550 0.001 0.000 0.293 261 Y C 2.329 178.217 175.900 -0.019 0.000 1.129 261 Y CA 0.624 58.715 58.100 -0.015 0.000 1.201 261 Y CB -0.124 38.329 38.460 -0.011 0.000 0.999 261 Y HN 0.254 nan 8.280 nan 0.000 0.541 262 K N -0.182 120.270 120.400 0.086 0.000 2.026 262 K HA -0.180 4.141 4.320 0.001 0.000 0.208 262 K C 2.016 178.619 176.600 0.005 0.000 1.048 262 K CA 1.330 57.638 56.287 0.034 0.000 0.929 262 K CB -0.514 31.987 32.500 0.002 0.000 0.713 262 K HN 0.169 nan 8.250 nan 0.000 0.439 263 L N 1.602 122.807 121.223 -0.030 0.000 2.012 263 L HA -0.169 4.172 4.340 0.001 0.000 0.210 263 L C 1.864 178.731 176.870 -0.004 0.000 1.073 263 L CA 1.653 56.470 54.840 -0.038 0.000 0.748 263 L CB -0.327 41.683 42.059 -0.082 0.000 0.891 263 L HN 0.156 nan 8.230 nan 0.000 0.431 264 I N -0.378 120.206 120.570 0.023 0.000 2.286 264 I HA -0.287 3.884 4.170 0.001 0.000 0.248 264 I C 2.616 178.760 176.117 0.045 0.000 1.115 264 I CA 1.098 62.426 61.300 0.047 0.000 1.392 264 I CB -0.749 37.313 38.000 0.103 0.000 1.065 264 I HN 0.375 nan 8.210 nan 0.000 0.418 265 A N 0.637 123.490 122.820 0.054 0.000 1.883 265 A HA -0.229 4.092 4.320 0.001 0.000 0.217 265 A C 2.257 179.853 177.584 0.021 0.000 1.186 265 A CA 1.740 53.800 52.037 0.038 0.000 0.624 265 A CB -0.462 18.561 19.000 0.038 0.000 0.822 265 A HN 0.343 nan 8.150 nan 0.000 0.444 266 E N 0.107 120.314 120.200 0.012 0.000 2.077 266 E HA -0.130 4.220 4.350 0.001 0.000 0.193 266 E C 2.054 178.655 176.600 0.003 0.000 0.989 266 E CA 0.912 57.315 56.400 0.004 0.000 0.800 266 E CB -0.547 29.150 29.700 -0.005 0.000 0.746 266 E HN 0.686 nan 8.360 nan 0.000 0.452 267 L N 0.837 122.058 121.223 -0.003 0.000 2.131 267 L HA -0.130 4.211 4.340 0.001 0.000 0.210 267 L C 2.151 179.016 176.870 -0.008 0.000 1.092 267 L CA 0.885 55.715 54.840 -0.017 0.000 0.759 267 L CB -0.265 41.775 42.059 -0.032 0.000 0.903 267 L HN -0.008 nan 8.230 nan 0.000 0.435 268 S N -0.907 114.799 115.700 0.009 0.000 2.561 268 S HA -0.006 4.464 4.470 0.001 0.000 0.225 268 S C 0.854 175.478 174.600 0.040 0.000 0.977 268 S CA 0.493 58.709 58.200 0.026 0.000 0.926 268 S CB -0.087 63.130 63.200 0.029 0.000 0.769 268 S HN 0.339 nan 8.310 nan 0.000 0.533 269 K N 0.000 120.420 120.400 0.033 0.000 2.780 269 K HA 0.000 4.321 4.320 0.001 0.000 0.191 269 K CA 0.000 56.308 56.287 0.035 0.000 0.838 269 K CB 0.000 32.514 32.500 0.023 0.000 1.064 269 K HN 0.000 nan 8.250 nan 0.000 0.543