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_M 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 KLIAELSKE 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 52.039 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 1.201 121.004 119.800 0.005 0.000 2.337 3 Q HA 0.622 4.962 4.340 0.000 0.000 0.270 3 Q C -0.189 175.815 176.000 0.006 0.000 1.043 3 Q CA -0.690 55.116 55.803 0.006 0.000 0.794 3 Q CB 2.518 31.260 28.738 0.007 0.000 1.281 3 Q HN 0.916 nan 8.270 nan 0.000 0.446 4 T N -2.041 112.516 114.554 0.005 0.000 2.918 4 T HA 0.554 4.904 4.350 0.000 0.000 0.283 4 T C 1.019 175.724 174.700 0.009 0.000 1.001 4 T CA 0.186 62.289 62.100 0.005 0.000 1.041 4 T CB 1.321 70.190 68.868 0.003 0.000 1.028 4 T HN 0.905 nan 8.240 nan 0.000 0.511 5 G N 1.349 110.155 108.800 0.009 0.000 2.179 5 G HA2 -0.250 3.710 3.960 0.000 0.000 0.257 5 G HA3 -0.250 3.710 3.960 0.000 0.000 0.257 5 G C 0.248 175.162 174.900 0.022 0.000 1.010 5 G CA 0.457 45.567 45.100 0.016 0.000 0.736 5 G HN 1.537 nan 8.290 nan 0.000 0.513 6 T N -2.816 111.749 114.554 0.018 0.000 2.868 6 T HA 0.511 4.861 4.350 0.000 0.000 0.292 6 T C 1.280 175.996 174.700 0.026 0.000 1.028 6 T CA 0.584 62.697 62.100 0.021 0.000 1.059 6 T CB 1.814 70.693 68.868 0.018 0.000 0.991 6 T HN 0.412 nan 8.240 nan 0.000 0.531 7 E N 0.836 121.053 120.200 0.029 0.000 2.070 7 E HA -0.276 4.074 4.350 0.000 0.000 0.197 7 E C 2.264 178.887 176.600 0.037 0.000 1.004 7 E CA 1.176 57.597 56.400 0.035 0.000 0.805 7 E CB -0.120 29.599 29.700 0.031 0.000 0.744 7 E HN 0.726 nan 8.360 nan 0.000 0.451 8 R N 0.280 120.798 120.500 0.031 0.000 2.096 8 R HA -0.120 4.220 4.340 0.000 0.000 0.235 8 R C 2.236 178.557 176.300 0.036 0.000 1.127 8 R CA 1.423 57.543 56.100 0.032 0.000 0.968 8 R CB -0.139 30.176 30.300 0.025 0.000 0.861 8 R HN 0.164 nan 8.270 nan 0.000 0.440 9 V N 1.469 121.401 119.914 0.030 0.000 2.307 9 V HA -0.217 3.903 4.120 0.000 0.000 0.245 9 V C 2.262 178.376 176.094 0.033 0.000 1.045 9 V CA 1.926 64.243 62.300 0.028 0.000 1.024 9 V CB -0.379 31.454 31.823 0.017 0.000 0.651 9 V HN 0.370 nan 8.190 nan 0.000 0.449 10 K N -0.168 120.247 120.400 0.025 0.000 2.026 10 K HA -0.158 4.162 4.320 0.000 0.000 0.208 10 K C 2.382 179.039 176.600 0.095 0.000 1.048 10 K CA 1.559 57.854 56.287 0.012 0.000 0.929 10 K CB -0.254 32.250 32.500 0.006 0.000 0.713 10 K HN 0.371 nan 8.250 nan 0.000 0.439 11 R N -0.055 120.502 120.500 0.096 0.000 2.092 11 R HA -0.057 4.283 4.340 0.000 0.000 0.231 11 R C 2.503 178.867 176.300 0.107 0.000 1.119 11 R CA 1.126 57.296 56.100 0.117 0.000 0.970 11 R CB -0.437 29.911 30.300 0.081 0.000 0.864 11 R HN 0.316 nan 8.270 nan 0.000 0.440 12 G N 1.384 110.233 108.800 0.081 0.000 2.442 12 G HA2 -0.330 3.630 3.960 0.000 0.000 0.219 12 G HA3 -0.330 3.630 3.960 0.000 0.000 0.219 12 G C 1.396 176.343 174.900 0.079 0.000 1.141 12 G CA 0.949 46.088 45.100 0.066 0.000 0.763 12 G HN 0.216 nan 8.290 nan 0.000 0.554 13 M N 1.605 121.275 119.600 0.116 0.000 2.117 13 M HA 0.197 4.677 4.480 0.000 0.000 0.262 13 M C 2.594 178.960 176.300 0.111 0.000 1.065 13 M CA 1.831 57.217 55.300 0.144 0.000 1.114 13 M CB -0.400 32.336 32.600 0.227 0.000 1.361 13 M HN 0.185 nan 8.290 nan 0.000 0.408 14 A N -0.232 122.660 122.820 0.120 0.000 1.930 14 A HA -0.111 4.209 4.320 0.000 0.000 0.217 14 A C 1.989 179.568 177.584 -0.008 0.000 1.175 14 A CA 1.649 53.643 52.037 -0.072 0.000 0.627 14 A CB -0.790 18.158 19.000 -0.086 0.000 0.815 14 A HN 0.597 nan 8.150 nan 0.000 0.443 15 E N -0.250 119.975 120.200 0.043 0.000 2.160 15 E HA -0.164 4.186 4.350 0.000 0.000 0.195 15 E C 1.740 178.368 176.600 0.046 0.000 0.991 15 E CA 1.029 57.460 56.400 0.051 0.000 0.810 15 E CB -0.353 29.376 29.700 0.048 0.000 0.742 15 E HN 0.535 nan 8.360 nan 0.000 0.466 16 M N 0.307 119.929 119.600 0.037 0.000 2.562 16 M HA -0.028 4.452 4.480 0.000 0.000 0.257 16 M C 1.556 177.872 176.300 0.027 0.000 1.099 16 M CA 0.835 56.153 55.300 0.030 0.000 1.099 16 M CB -0.257 32.360 32.600 0.028 0.000 1.427 16 M HN 0.001 nan 8.290 nan 0.000 0.489 17 Q N 0.462 120.279 119.800 0.029 0.000 2.424 17 Q HA 0.112 4.452 4.340 0.000 0.000 0.204 17 Q C 0.276 176.383 176.000 0.178 0.000 0.933 17 Q CA 0.219 56.057 55.803 0.057 0.000 0.929 17 Q CB 0.297 28.998 28.738 -0.062 0.000 1.037 17 Q HN 0.492 nan 8.270 nan 0.000 0.511 18 K N 0.257 120.741 120.400 0.140 0.000 2.469 18 K HA 0.093 4.413 4.320 0.000 0.000 0.274 18 K C 0.838 177.420 176.600 -0.030 0.000 0.983 18 K CA 0.873 57.210 56.287 0.083 0.000 0.974 18 K CB 0.202 32.731 32.500 0.050 0.000 0.913 18 K HN 0.328 nan 8.250 nan 0.000 0.493 19 G N 1.049 109.757 108.800 -0.153 0.000 2.148 19 G HA2 -0.230 3.730 3.960 0.000 0.000 0.254 19 G HA3 -0.230 3.730 3.960 0.000 0.000 0.254 19 G C 0.287 175.091 174.900 -0.159 0.000 0.981 19 G CA 0.079 45.086 45.100 -0.155 0.000 0.670 19 G HN 0.894 nan 8.290 nan 0.000 0.528 20 G N -1.909 106.786 108.800 -0.176 0.000 2.788 20 G HA2 0.768 4.728 3.960 0.000 0.000 0.293 20 G HA3 0.768 4.728 3.960 0.000 0.000 0.293 20 G C -0.916 173.894 174.900 -0.150 0.000 1.305 20 G CA -0.171 44.860 45.100 -0.116 0.000 1.005 20 G HN 0.928 nan 8.290 nan 0.000 0.496 21 V N 0.660 120.519 119.914 -0.093 0.000 2.448 21 V HA 0.442 4.562 4.120 0.000 0.000 0.295 21 V C -0.289 175.768 176.094 -0.062 0.000 1.025 21 V CA -0.496 61.752 62.300 -0.087 0.000 0.859 21 V CB 1.376 33.156 31.823 -0.071 0.000 0.988 21 V HN 0.528 nan 8.190 nan 0.000 0.431 22 I N 5.577 126.081 120.570 -0.111 0.000 2.354 22 I HA 0.491 4.661 4.170 0.000 0.000 0.292 22 I C -0.217 175.933 176.117 0.054 0.000 0.989 22 I CA -0.224 61.010 61.300 -0.110 0.000 1.188 22 I CB 1.522 39.268 38.000 -0.422 0.000 1.342 22 I HN 0.429 nan 8.210 nan 0.000 0.457 23 M N 4.691 124.357 119.600 0.109 0.000 2.383 23 M HA 0.345 4.826 4.480 0.000 0.000 0.325 23 M C -1.092 175.334 176.300 0.210 0.000 1.092 23 M CA -0.859 54.550 55.300 0.181 0.000 0.961 23 M CB 1.827 34.548 32.600 0.202 0.000 1.672 23 M HN 0.351 nan 8.290 nan 0.000 0.438 24 D N 2.797 123.337 120.400 0.234 0.000 2.348 24 D HA 0.376 5.017 4.640 0.000 0.000 0.253 24 D C -0.624 175.788 176.300 0.188 0.000 1.161 24 D CA 0.150 54.264 54.000 0.190 0.000 0.876 24 D CB 0.982 41.886 40.800 0.173 0.000 1.160 24 D HN 0.395 nan 8.370 nan 0.000 0.459 25 V N 0.293 120.249 119.914 0.070 0.000 3.007 25 V HA 0.549 4.670 4.120 0.000 0.000 0.311 25 V C 0.526 176.569 176.094 -0.086 0.000 1.120 25 V CA -0.862 61.391 62.300 -0.079 0.000 0.980 25 V CB 1.870 33.624 31.823 -0.116 0.000 1.033 25 V HN 0.515 nan 8.190 nan 0.000 0.429 26 I N -0.432 120.044 120.570 -0.157 0.000 4.227 26 I HA 0.577 4.747 4.170 0.000 0.000 0.334 26 I C 0.192 176.250 176.117 -0.098 0.000 1.341 26 I CA 0.164 61.405 61.300 -0.097 0.000 1.123 26 I CB 0.135 38.088 38.000 -0.078 0.000 1.097 26 I HN 0.895 nan 8.210 nan 0.000 0.399 27 N N 0.186 118.807 118.700 -0.132 0.000 3.106 27 N HA 0.480 5.220 4.740 0.000 0.000 0.253 27 N C 0.405 175.855 175.510 -0.099 0.000 1.506 27 N CA -0.217 52.773 53.050 -0.099 0.000 0.876 27 N CB 0.932 39.365 38.487 -0.091 0.000 1.452 27 N HN -0.123 nan 8.380 nan 0.000 0.542 28 A N -0.135 122.646 122.820 -0.065 0.000 1.940 28 A HA -0.153 4.167 4.320 0.000 0.000 0.219 28 A C 1.554 179.107 177.584 -0.053 0.000 1.176 28 A CA 1.928 53.937 52.037 -0.047 0.000 0.631 28 A CB -0.978 18.005 19.000 -0.029 0.000 0.814 28 A HN 0.766 nan 8.150 nan 0.000 0.446 29 E N -0.039 120.121 120.200 -0.066 0.000 2.047 29 E HA -0.170 4.180 4.350 0.000 0.000 0.191 29 E C 2.248 178.799 176.600 -0.080 0.000 0.987 29 E CA 1.540 57.909 56.400 -0.053 0.000 0.799 29 E CB -0.316 29.355 29.700 -0.048 0.000 0.752 29 E HN 0.743 nan 8.360 nan 0.000 0.449 30 Q N -0.153 119.516 119.800 -0.219 0.000 2.124 30 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 30 Q C 2.206 178.102 176.000 -0.174 0.000 0.977 30 Q CA 1.264 56.788 55.803 -0.465 0.000 0.850 30 Q CB -0.193 27.950 28.738 -0.991 0.000 0.901 30 Q HN 0.298 nan 8.270 nan 0.000 0.429 31 A N 1.676 124.430 122.820 -0.109 0.000 1.877 31 A HA -0.218 4.102 4.320 0.000 0.000 0.216 31 A C 1.937 179.541 177.584 0.033 0.000 1.186 31 A CA 1.491 53.519 52.037 -0.016 0.000 0.620 31 A CB -0.294 18.692 19.000 -0.023 0.000 0.822 31 A HN 0.180 nan 8.150 nan 0.000 0.443 32 K N -0.536 119.877 120.400 0.023 0.000 2.057 32 K HA -0.060 4.260 4.320 0.000 0.000 0.207 32 K C 1.840 178.484 176.600 0.075 0.000 1.049 32 K CA 1.464 57.775 56.287 0.040 0.000 0.931 32 K CB -0.402 32.114 32.500 0.027 0.000 0.714 32 K HN 0.525 nan 8.250 nan 0.000 0.440 33 I N 1.312 121.952 120.570 0.116 0.000 2.163 33 I HA -0.323 3.847 4.170 0.000 0.000 0.243 33 I C 2.583 178.808 176.117 0.179 0.000 1.085 33 I CA 1.252 62.658 61.300 0.175 0.000 1.347 33 I CB -0.447 37.740 38.000 0.312 0.000 1.044 33 I HN 0.159 nan 8.210 nan 0.000 0.408 34 A N 0.271 123.232 122.820 0.235 0.000 1.873 34 A HA -0.323 3.997 4.320 0.000 0.000 0.218 34 A C 2.324 179.968 177.584 0.099 0.000 1.193 34 A CA 2.289 54.441 52.037 0.191 0.000 0.629 34 A CB -0.847 18.283 19.000 0.215 0.000 0.826 34 A HN 0.527 nan 8.150 nan 0.000 0.447 35 E N -0.401 119.846 120.200 0.078 0.000 2.058 35 E HA -0.257 4.093 4.350 0.000 0.000 0.194 35 E C 1.942 178.566 176.600 0.040 0.000 0.997 35 E CA 1.524 57.953 56.400 0.048 0.000 0.801 35 E CB -0.181 29.542 29.700 0.038 0.000 0.746 35 E HN 0.732 nan 8.360 nan 0.000 0.450 36 E N -0.374 119.854 120.200 0.048 0.000 2.160 36 E HA -0.178 4.172 4.350 0.000 0.000 0.195 36 E C 1.731 178.351 176.600 0.033 0.000 0.991 36 E CA 0.956 57.380 56.400 0.039 0.000 0.810 36 E CB -0.065 29.663 29.700 0.046 0.000 0.742 36 E HN 0.360 nan 8.360 nan 0.000 0.466 37 A N -0.395 122.448 122.820 0.039 0.000 2.169 37 A HA 0.216 4.536 4.320 0.000 0.000 0.212 37 A C 1.698 179.285 177.584 0.005 0.000 1.153 37 A CA 0.935 52.984 52.037 0.020 0.000 0.756 37 A CB -0.079 18.933 19.000 0.020 0.000 0.813 37 A HN 0.344 nan 8.150 nan 0.000 0.471 38 G N -2.113 106.693 108.800 0.010 0.000 2.148 38 G HA2 0.172 4.132 3.960 0.000 0.000 0.203 38 G HA3 0.172 4.132 3.960 0.000 0.000 0.203 38 G C 0.385 175.282 174.900 -0.006 0.000 0.993 38 G CA 0.123 45.222 45.100 -0.002 0.000 0.661 38 G HN 1.515 nan 8.290 nan 0.000 0.518 39 A N -0.028 122.797 122.820 0.008 0.000 2.531 39 A HA 0.571 4.891 4.320 0.000 0.000 0.236 39 A C 1.861 179.446 177.584 0.000 0.000 1.062 39 A CA 0.919 52.961 52.037 0.007 0.000 0.760 39 A CB 0.542 19.564 19.000 0.037 0.000 0.995 39 A HN 1.647 nan 8.150 nan 0.000 0.501 40 V N -0.856 119.051 119.914 -0.012 0.000 3.235 40 V HA 0.520 4.640 4.120 0.000 0.000 0.259 40 V C 0.775 176.860 176.094 -0.015 0.000 1.133 40 V CA 1.145 63.437 62.300 -0.012 0.000 1.128 40 V CB -1.454 30.362 31.823 -0.012 0.000 0.757 40 V HN 1.834 nan 8.190 nan 0.000 0.469 41 A N -0.090 122.720 122.820 -0.017 0.000 2.601 41 A HA 0.785 5.105 4.320 0.000 0.000 0.291 41 A C -0.895 176.701 177.584 0.020 0.000 1.075 41 A CA 0.027 52.058 52.037 -0.009 0.000 0.671 41 A CB 1.701 20.674 19.000 -0.044 0.000 1.277 41 A HN 1.315 nan 8.150 nan 0.000 0.417 42 V N -1.696 118.242 119.914 0.041 0.000 2.864 42 V HA 0.899 5.019 4.120 0.000 0.000 0.314 42 V C -0.383 175.761 176.094 0.082 0.000 1.073 42 V CA -0.784 61.558 62.300 0.070 0.000 0.956 42 V CB 1.695 33.554 31.823 0.061 0.000 1.023 42 V HN 1.208 nan 8.190 nan 0.000 0.435 43 M N 4.278 123.945 119.600 0.112 0.000 2.047 43 M HA 0.790 5.270 4.480 0.000 0.000 0.342 43 M C 0.010 176.351 176.300 0.068 0.000 1.058 43 M CA -0.484 54.883 55.300 0.112 0.000 0.991 43 M CB 0.394 33.093 32.600 0.165 0.000 1.474 43 M HN 1.167 nan 8.290 nan 0.000 0.419 44 A N 6.496 129.340 122.820 0.040 0.000 2.409 44 A HA 0.655 4.975 4.320 0.000 0.000 0.267 44 A C -0.978 176.612 177.584 0.010 0.000 1.127 44 A CA -0.267 51.779 52.037 0.014 0.000 0.795 44 A CB -0.129 18.873 19.000 0.003 0.000 1.061 44 A HN 0.913 nan 8.150 nan 0.000 0.502 45 L N 1.525 122.750 121.223 0.002 0.000 2.354 45 L HA 0.416 4.756 4.340 0.000 0.000 0.264 45 L C 1.165 178.029 176.870 -0.011 0.000 1.008 45 L CA -0.465 54.375 54.840 0.000 0.000 0.819 45 L CB 2.066 44.131 42.059 0.011 0.000 1.339 45 L HN 0.997 nan 8.230 nan 0.000 0.420 46 E N 1.175 121.368 120.200 -0.011 0.000 2.030 46 E HA 0.120 4.470 4.350 0.000 0.000 0.189 46 E C 0.307 176.900 176.600 -0.011 0.000 0.974 46 E CA 0.684 57.076 56.400 -0.014 0.000 0.807 46 E CB 0.560 30.252 29.700 -0.013 0.000 0.771 46 E HN 0.478 nan 8.360 nan 0.000 0.451 47 R N -0.460 120.036 120.500 -0.006 0.000 2.888 47 R HA 0.415 4.755 4.340 0.000 0.000 0.264 47 R C -1.297 175.006 176.300 0.006 0.000 1.045 47 R CA -0.939 55.160 56.100 -0.001 0.000 0.962 47 R CB 2.244 32.544 30.300 -0.001 0.000 1.210 47 R HN -0.058 nan 8.270 nan 0.000 0.479 48 V N 3.670 123.591 119.914 0.012 0.000 2.446 48 V HA 0.036 4.156 4.120 0.000 0.000 0.276 48 V C -1.608 174.494 176.094 0.013 0.000 1.030 48 V CA -0.862 61.449 62.300 0.019 0.000 1.033 48 V CB 0.933 32.772 31.823 0.026 0.000 0.993 48 V HN 0.685 nan 8.190 nan 0.000 0.477 49 P HA -0.249 nan 4.420 nan 0.000 0.216 49 P C 1.658 178.964 177.300 0.009 0.000 1.154 49 P CA 2.027 65.131 63.100 0.007 0.000 0.865 49 P CB 0.183 31.885 31.700 0.004 0.000 0.789 50 A N 0.019 122.847 122.820 0.013 0.000 1.903 50 A HA -0.290 4.030 4.320 0.000 0.000 0.219 50 A C 2.041 179.632 177.584 0.011 0.000 1.191 50 A CA 2.507 54.552 52.037 0.013 0.000 0.638 50 A CB -1.544 17.466 19.000 0.018 0.000 0.823 50 A HN 0.136 nan 8.150 nan 0.000 0.451 51 D N -0.058 120.349 120.400 0.012 0.000 2.092 51 D HA -0.143 4.497 4.640 0.000 0.000 0.193 51 D C 1.897 178.201 176.300 0.007 0.000 0.994 51 D CA 1.478 55.484 54.000 0.009 0.000 0.828 51 D CB -0.534 40.272 40.800 0.010 0.000 0.963 51 D HN 0.535 nan 8.370 nan 0.000 0.450 52 I N 0.792 121.366 120.570 0.006 0.000 2.118 52 I HA -0.289 3.881 4.170 0.000 0.000 0.241 52 I C 2.478 178.598 176.117 0.005 0.000 1.070 52 I CA 1.376 62.679 61.300 0.005 0.000 1.327 52 I CB -0.179 37.823 38.000 0.004 0.000 1.034 52 I HN -0.054 nan 8.210 nan 0.000 0.405 53 R N 0.498 121.001 120.500 0.005 0.000 2.193 53 R HA 0.046 4.386 4.340 0.000 0.000 0.213 53 R C 2.334 178.637 176.300 0.005 0.000 1.055 53 R CA 0.955 57.058 56.100 0.005 0.000 0.995 53 R CB -0.298 30.005 30.300 0.004 0.000 0.893 53 R HN 0.380 nan 8.270 nan 0.000 0.459 54 A N 1.826 124.649 122.820 0.006 0.000 1.865 54 A HA -0.138 4.182 4.320 0.000 0.000 0.217 54 A C 2.373 179.960 177.584 0.004 0.000 1.191 54 A CA 1.798 53.838 52.037 0.006 0.000 0.623 54 A CB -0.635 18.369 19.000 0.006 0.000 0.826 54 A HN 0.338 nan 8.150 nan 0.000 0.444 55 A N -2.026 120.796 122.820 0.004 0.000 2.186 55 A HA 0.284 4.604 4.320 0.000 0.000 0.219 55 A C 2.039 179.625 177.584 0.003 0.000 1.159 55 A CA 1.696 53.735 52.037 0.004 0.000 0.680 55 A CB -1.080 17.922 19.000 0.004 0.000 0.787 55 A HN 2.096 nan 8.150 nan 0.000 0.467 56 G N -2.935 105.868 108.800 0.003 0.000 2.157 56 G HA2 0.004 3.964 3.960 0.000 0.000 0.239 56 G HA3 0.004 3.964 3.960 0.000 0.000 0.239 56 G C 0.704 175.606 174.900 0.003 0.000 0.982 56 G CA 0.309 45.410 45.100 0.003 0.000 0.650 56 G HN 1.410 nan 8.290 nan 0.000 0.527 57 G N -1.078 107.725 108.800 0.004 0.000 2.547 57 G HA2 0.615 4.575 3.960 0.000 0.000 0.291 57 G HA3 0.615 4.575 3.960 0.000 0.000 0.291 57 G C -0.009 174.894 174.900 0.005 0.000 1.211 57 G CA 0.020 45.122 45.100 0.004 0.000 0.950 57 G HN 0.896 nan 8.290 nan 0.000 0.504 58 V N 0.653 120.571 119.914 0.007 0.000 2.406 58 V HA 0.533 4.653 4.120 0.000 0.000 0.272 58 V C 0.636 176.735 176.094 0.008 0.000 1.043 58 V CA -0.550 61.755 62.300 0.009 0.000 0.915 58 V CB 0.883 32.715 31.823 0.014 0.000 0.988 58 V HN 0.936 nan 8.190 nan 0.000 0.466 59 A N 7.045 129.869 122.820 0.007 0.000 2.252 59 A HA 0.764 5.084 4.320 0.000 0.000 0.309 59 A C 0.181 177.767 177.584 0.003 0.000 1.285 59 A CA -0.564 51.475 52.037 0.003 0.000 0.900 59 A CB 0.386 19.387 19.000 0.002 0.000 1.157 59 A HN 0.883 nan 8.150 nan 0.000 0.536 60 R N 1.684 122.181 120.500 -0.005 0.000 3.029 60 R HA 0.548 4.888 4.340 0.000 0.000 0.239 60 R C 0.078 176.356 176.300 -0.036 0.000 1.351 60 R CA -1.147 54.942 56.100 -0.019 0.000 1.052 60 R CB 0.953 31.239 30.300 -0.023 0.000 1.354 60 R HN 0.815 nan 8.270 nan 0.000 0.499 61 M N 1.497 121.055 119.600 -0.070 0.000 2.234 61 M HA 0.016 4.496 4.480 0.000 0.000 0.326 61 M C -0.217 176.056 176.300 -0.046 0.000 1.077 61 M CA 0.428 55.687 55.300 -0.068 0.000 1.052 61 M CB 0.528 33.062 32.600 -0.111 0.000 1.607 61 M HN 0.753 nan 8.290 nan 0.000 0.445 62 A N 3.785 126.585 122.820 -0.034 0.000 2.445 62 A HA 0.075 4.395 4.320 0.000 0.000 0.242 62 A C -0.164 177.404 177.584 -0.027 0.000 1.075 62 A CA -0.435 51.587 52.037 -0.025 0.000 0.777 62 A CB 0.087 19.076 19.000 -0.019 0.000 1.013 62 A HN 0.861 nan 8.150 nan 0.000 0.493 63 D N 2.222 122.609 120.400 -0.022 0.000 2.581 63 D HA 0.015 4.655 4.640 0.000 0.000 0.238 63 D C -1.415 174.873 176.300 -0.019 0.000 1.145 63 D CA -1.083 52.906 54.000 -0.020 0.000 0.866 63 D CB 0.738 41.529 40.800 -0.016 0.000 1.151 63 D HN 0.146 nan 8.370 nan 0.000 0.500 64 P HA -0.140 nan 4.420 nan 0.000 0.217 64 P C 1.267 178.559 177.300 -0.014 0.000 1.148 64 P CA 1.225 64.315 63.100 -0.016 0.000 0.828 64 P CB 0.127 31.819 31.700 -0.014 0.000 0.783 65 T N -0.398 114.148 114.554 -0.013 0.000 2.665 65 T HA -0.178 4.172 4.350 0.000 0.000 0.268 65 T C 1.746 176.437 174.700 -0.014 0.000 1.035 65 T CA 1.334 63.427 62.100 -0.012 0.000 1.151 65 T CB -0.909 67.953 68.868 -0.011 0.000 0.862 65 T HN 0.124 nan 8.240 nan 0.000 0.438 66 I N 0.647 121.207 120.570 -0.016 0.000 2.252 66 I HA -0.133 4.037 4.170 0.000 0.000 0.245 66 I C 2.473 178.579 176.117 -0.018 0.000 1.102 66 I CA 0.760 62.048 61.300 -0.020 0.000 1.385 66 I CB -0.426 37.561 38.000 -0.021 0.000 1.064 66 I HN 0.081 nan 8.210 nan 0.000 0.414 67 V N 0.628 120.533 119.914 -0.016 0.000 2.332 67 V HA -0.302 3.818 4.120 0.000 0.000 0.248 67 V C 2.342 178.429 176.094 -0.011 0.000 1.055 67 V CA 1.984 64.276 62.300 -0.013 0.000 1.038 67 V CB -0.726 31.088 31.823 -0.014 0.000 0.651 67 V HN 0.441 nan 8.190 nan 0.000 0.450 68 E N -0.248 119.945 120.200 -0.011 0.000 2.072 68 E HA -0.256 4.094 4.350 0.000 0.000 0.191 68 E C 2.311 178.906 176.600 -0.010 0.000 0.985 68 E CA 1.288 57.682 56.400 -0.009 0.000 0.801 68 E CB -0.125 29.570 29.700 -0.009 0.000 0.750 68 E HN 0.737 nan 8.360 nan 0.000 0.452 69 E N 0.676 120.869 120.200 -0.012 0.000 2.085 69 E HA -0.197 4.153 4.350 0.000 0.000 0.194 69 E C 2.078 178.669 176.600 -0.015 0.000 0.994 69 E CA 1.296 57.687 56.400 -0.014 0.000 0.801 69 E CB 0.126 29.815 29.700 -0.018 0.000 0.743 69 E HN 0.047 nan 8.360 nan 0.000 0.453 70 V N 1.028 120.932 119.914 -0.016 0.000 2.358 70 V HA -0.278 3.842 4.120 0.000 0.000 0.246 70 V C 2.501 178.591 176.094 -0.006 0.000 1.047 70 V CA 2.011 64.302 62.300 -0.015 0.000 1.035 70 V CB -0.425 31.389 31.823 -0.015 0.000 0.658 70 V HN 0.388 nan 8.190 nan 0.000 0.452 71 M N 0.113 119.710 119.600 -0.004 0.000 2.159 71 M HA -0.164 4.316 4.480 0.000 0.000 0.263 71 M C 1.878 178.178 176.300 -0.000 0.000 1.063 71 M CA 1.601 56.901 55.300 -0.001 0.000 1.110 71 M CB -0.500 32.099 32.600 -0.002 0.000 1.374 71 M HN 0.358 nan 8.290 nan 0.000 0.411 72 N N 0.226 118.925 118.700 -0.003 0.000 2.494 72 N HA 0.023 4.763 4.740 0.000 0.000 0.182 72 N C 1.319 176.828 175.510 -0.001 0.000 1.076 72 N CA 1.029 54.078 53.050 -0.002 0.000 0.908 72 N CB -0.090 38.395 38.487 -0.004 0.000 0.967 72 N HN 0.310 nan 8.380 nan 0.000 0.449 73 A N 0.002 122.821 122.820 -0.002 0.000 2.147 73 A HA 0.197 4.517 4.320 0.000 0.000 0.211 73 A C 0.904 178.490 177.584 0.004 0.000 1.160 73 A CA 0.244 52.280 52.037 -0.001 0.000 0.781 73 A CB 0.182 19.178 19.000 -0.007 0.000 0.842 73 A HN 0.066 nan 8.150 nan 0.000 0.475 74 V N -3.419 116.499 119.914 0.006 0.000 3.102 74 V HA 0.705 4.825 4.120 0.000 0.000 0.312 74 V C 0.470 176.570 176.094 0.010 0.000 1.135 74 V CA 0.102 62.409 62.300 0.011 0.000 1.022 74 V CB 1.573 33.406 31.823 0.016 0.000 1.056 74 V HN 0.423 nan 8.190 nan 0.000 0.436 75 S N 1.008 116.715 115.700 0.012 0.000 2.539 75 S HA 0.358 4.828 4.470 0.000 0.000 0.221 75 S C 0.540 175.148 174.600 0.012 0.000 0.987 75 S CA 0.156 58.363 58.200 0.011 0.000 0.929 75 S CB -0.710 62.496 63.200 0.010 0.000 0.832 75 S HN 1.021 nan 8.310 nan 0.000 0.492 76 I N -0.850 119.729 120.570 0.014 0.000 2.677 76 I HA 0.601 4.771 4.170 0.000 0.000 0.305 76 I C -2.787 173.340 176.117 0.017 0.000 0.988 76 I CA -2.885 58.424 61.300 0.015 0.000 1.260 76 I CB -0.061 37.947 38.000 0.015 0.000 1.410 76 I HN -0.210 nan 8.210 nan 0.000 0.523 77 P HA 0.095 nan 4.420 nan 0.000 0.267 77 P C -0.795 176.521 177.300 0.028 0.000 1.200 77 P CA -0.086 63.030 63.100 0.027 0.000 0.772 77 P CB 0.624 32.344 31.700 0.035 0.000 0.855 78 V N 4.122 124.055 119.914 0.032 0.000 2.444 78 V HA 0.370 4.490 4.120 0.000 0.000 0.294 78 V C 0.309 176.430 176.094 0.044 0.000 1.022 78 V CA -0.339 61.981 62.300 0.033 0.000 0.850 78 V CB 1.231 33.065 31.823 0.019 0.000 0.992 78 V HN 0.484 nan 8.190 nan 0.000 0.426 79 M N 3.580 123.216 119.600 0.061 0.000 2.528 79 M HA 0.888 5.368 4.480 0.000 0.000 0.318 79 M C -0.116 176.211 176.300 0.045 0.000 1.195 79 M CA -0.493 54.851 55.300 0.074 0.000 1.000 79 M CB 2.108 34.783 32.600 0.126 0.000 1.615 79 M HN 0.714 nan 8.290 nan 0.000 0.469 80 A N 1.242 124.074 122.820 0.020 0.000 2.606 80 A HA 0.699 5.019 4.320 0.000 0.000 0.293 80 A C -1.497 176.080 177.584 -0.012 0.000 1.082 80 A CA -0.973 51.064 52.037 0.001 0.000 0.685 80 A CB 1.687 20.678 19.000 -0.015 0.000 1.284 80 A HN 0.787 nan 8.150 nan 0.000 0.408 81 K N 0.425 120.819 120.400 -0.011 0.000 2.130 81 K HA 0.702 5.022 4.320 0.000 0.000 0.268 81 K C -0.318 176.277 176.600 -0.010 0.000 0.983 81 K CA -0.286 55.996 56.287 -0.009 0.000 0.893 81 K CB 2.113 34.607 32.500 -0.010 0.000 1.066 81 K HN 0.853 nan 8.250 nan 0.000 0.450 82 A N 2.807 125.636 122.820 0.015 0.000 2.374 82 A HA 0.468 4.788 4.320 0.000 0.000 0.317 82 A C -0.525 177.086 177.584 0.045 0.000 1.094 82 A CA -0.881 51.171 52.037 0.026 0.000 0.765 82 A CB 0.861 19.904 19.000 0.071 0.000 1.268 82 A HN 0.733 nan 8.150 nan 0.000 0.438 83 R N 0.728 121.257 120.500 0.048 0.000 2.643 83 R HA 0.211 4.551 4.340 0.000 0.000 0.270 83 R C -0.431 175.909 176.300 0.067 0.000 1.061 83 R CA -0.022 56.116 56.100 0.063 0.000 1.107 83 R CB 0.269 30.634 30.300 0.108 0.000 0.999 83 R HN 0.654 nan 8.270 nan 0.000 0.460 84 I N 2.056 122.621 120.570 -0.008 0.000 2.821 84 I HA -0.167 4.003 4.170 0.000 0.000 0.294 84 I C 1.490 177.564 176.117 -0.071 0.000 1.210 84 I CA 1.431 62.670 61.300 -0.101 0.000 1.430 84 I CB 0.264 38.094 38.000 -0.283 0.000 1.356 84 I HN 0.994 nan 8.210 nan 0.000 0.563 85 G N 4.204 112.974 108.800 -0.050 0.000 2.168 85 G HA2 -0.310 3.650 3.960 0.000 0.000 0.263 85 G HA3 -0.310 3.650 3.960 0.000 0.000 0.263 85 G C 0.434 175.363 174.900 0.048 0.000 0.977 85 G CA -0.093 45.010 45.100 0.006 0.000 0.659 85 G HN 0.784 nan 8.290 nan 0.000 0.533 86 H N 0.766 119.853 119.070 0.028 0.000 3.014 86 H HA 0.417 4.974 4.556 0.001 0.000 0.266 86 H C 1.885 177.268 175.328 0.092 0.000 1.455 86 H CA -0.209 55.869 56.048 0.050 0.000 1.402 86 H CB -0.331 29.455 29.762 0.039 0.000 1.626 86 H HN 0.324 nan 8.280 nan 0.000 0.520 87 I N 3.157 123.867 120.570 0.233 0.000 2.208 87 I HA -0.304 3.866 4.170 0.000 0.000 0.245 87 I C 2.068 178.380 176.117 0.325 0.000 1.097 87 I CA 0.911 62.375 61.300 0.272 0.000 1.363 87 I CB 0.056 38.152 38.000 0.160 0.000 1.051 87 I HN 0.342 nan 8.210 nan 0.000 0.413 88 V N 0.169 120.300 119.914 0.361 0.000 2.488 88 V HA -0.175 3.946 4.120 0.000 0.000 0.246 88 V C 2.295 178.495 176.094 0.178 0.000 1.046 88 V CA 1.461 63.916 62.300 0.258 0.000 1.053 88 V CB -0.582 31.383 31.823 0.237 0.000 0.679 88 V HN 0.384 nan 8.190 nan 0.000 0.458 89 E N 0.643 120.899 120.200 0.092 0.000 2.085 89 E HA -0.253 4.097 4.350 0.000 0.000 0.194 89 E C 2.325 178.952 176.600 0.045 0.000 0.994 89 E CA 1.526 57.862 56.400 -0.107 0.000 0.801 89 E CB -0.288 29.204 29.700 -0.346 0.000 0.743 89 E HN 0.602 nan 8.360 nan 0.000 0.453 90 A N 1.337 124.255 122.820 0.163 0.000 1.898 90 A HA -0.134 4.186 4.320 0.000 0.000 0.216 90 A C 2.060 179.815 177.584 0.285 0.000 1.181 90 A CA 0.935 53.096 52.037 0.207 0.000 0.620 90 A CB -0.205 18.972 19.000 0.295 0.000 0.819 90 A HN 0.013 nan 8.150 nan 0.000 0.442 91 R N -0.318 120.399 120.500 0.361 0.000 2.148 91 R HA -0.045 4.295 4.340 0.000 0.000 0.227 91 R C 2.046 178.418 176.300 0.121 0.000 1.103 91 R CA 1.217 57.469 56.100 0.254 0.000 0.983 91 R CB -1.107 29.282 30.300 0.148 0.000 0.874 91 R HN 0.440 nan 8.270 nan 0.000 0.451 92 V N 1.434 121.401 119.914 0.088 0.000 2.307 92 V HA -0.197 3.923 4.120 0.000 0.000 0.245 92 V C 2.472 178.578 176.094 0.021 0.000 1.045 92 V CA 1.445 63.768 62.300 0.039 0.000 1.024 92 V CB -0.424 31.409 31.823 0.016 0.000 0.651 92 V HN 0.184 nan 8.190 nan 0.000 0.449 93 L N -0.111 121.120 121.223 0.012 0.000 2.046 93 L HA -0.224 4.116 4.340 0.000 0.000 0.208 93 L C 2.576 179.434 176.870 -0.020 0.000 1.077 93 L CA 2.056 56.885 54.840 -0.018 0.000 0.747 93 L CB -0.645 41.385 42.059 -0.049 0.000 0.896 93 L HN 0.452 nan 8.230 nan 0.000 0.432 94 E N 0.639 120.845 120.200 0.010 0.000 2.038 94 E HA -0.288 4.062 4.350 0.000 0.000 0.195 94 E C 2.227 178.834 176.600 0.011 0.000 1.000 94 E CA 1.465 57.874 56.400 0.016 0.000 0.803 94 E CB -0.065 29.701 29.700 0.110 0.000 0.750 94 E HN 0.446 nan 8.360 nan 0.000 0.448 95 A N 0.652 123.485 122.820 0.021 0.000 1.978 95 A HA -0.175 4.145 4.320 0.000 0.000 0.220 95 A C 2.135 179.719 177.584 0.001 0.000 1.170 95 A CA 1.738 53.781 52.037 0.010 0.000 0.636 95 A CB -0.512 18.496 19.000 0.013 0.000 0.810 95 A HN 0.356 nan 8.150 nan 0.000 0.448 96 M N -1.470 118.128 119.600 -0.003 0.000 2.557 96 M HA 0.117 4.597 4.480 0.000 0.000 0.259 96 M C 1.383 177.676 176.300 -0.011 0.000 1.086 96 M CA 0.913 56.208 55.300 -0.008 0.000 1.096 96 M CB 0.051 32.644 32.600 -0.010 0.000 1.424 96 M HN 0.645 nan 8.290 nan 0.000 0.488 97 G N 0.654 109.445 108.800 -0.015 0.000 2.136 97 G HA2 -0.202 3.758 3.960 0.000 0.000 0.242 97 G HA3 -0.202 3.758 3.960 0.000 0.000 0.242 97 G C 0.086 174.971 174.900 -0.025 0.000 0.989 97 G CA -0.191 44.898 45.100 -0.019 0.000 0.682 97 G HN 0.295 nan 8.290 nan 0.000 0.522 98 V N 0.991 120.885 119.914 -0.034 0.000 2.752 98 V HA 0.008 4.128 4.120 0.000 0.000 0.306 98 V C 1.537 177.600 176.094 -0.053 0.000 1.099 98 V CA 1.218 63.495 62.300 -0.038 0.000 1.240 98 V CB 0.814 32.605 31.823 -0.054 0.000 0.887 98 V HN 0.416 nan 8.190 nan 0.000 0.499 99 D N 2.334 122.724 120.400 -0.015 0.000 2.249 99 D HA 0.037 4.677 4.640 0.000 0.000 0.205 99 D C -0.193 176.098 176.300 -0.016 0.000 0.962 99 D CA 1.350 55.349 54.000 -0.001 0.000 0.860 99 D CB 0.451 41.287 40.800 0.060 0.000 0.955 99 D HN 0.588 nan 8.370 nan 0.000 0.505 100 Y N -0.272 119.962 120.300 -0.109 0.000 2.442 100 Y HA 0.325 4.875 4.550 0.000 0.000 0.330 100 Y C -0.888 174.892 175.900 -0.199 0.000 1.100 100 Y CA -0.696 57.316 58.100 -0.148 0.000 1.034 100 Y CB 1.699 40.109 38.460 -0.083 0.000 1.285 100 Y HN -0.311 nan 8.280 nan 0.000 0.440 101 I N 3.849 124.258 120.570 -0.269 0.000 2.336 101 I HA 0.215 4.385 4.170 0.000 0.000 0.292 101 I C -0.683 175.396 176.117 -0.064 0.000 0.991 101 I CA -0.612 60.504 61.300 -0.307 0.000 1.227 101 I CB 1.162 38.696 38.000 -0.777 0.000 1.366 101 I HN 0.508 nan 8.210 nan 0.000 0.466 102 D N 7.025 127.436 120.400 0.017 0.000 2.411 102 D HA 0.022 4.662 4.640 0.000 0.000 0.225 102 D C -0.060 176.290 176.300 0.084 0.000 1.156 102 D CA -0.173 53.856 54.000 0.049 0.000 0.874 102 D CB 0.727 41.507 40.800 -0.033 0.000 1.034 102 D HN 0.472 nan 8.370 nan 0.000 0.502 103 E N 2.809 123.118 120.200 0.182 0.000 1.944 103 E HA 0.092 4.442 4.350 0.000 0.000 0.272 103 E C -0.971 175.680 176.600 0.084 0.000 1.195 103 E CA -0.131 56.368 56.400 0.166 0.000 0.926 103 E CB 0.289 30.107 29.700 0.196 0.000 1.051 103 E HN 0.153 nan 8.360 nan 0.000 0.404 104 S N 3.815 119.540 115.700 0.041 0.000 2.456 104 S HA 0.051 4.521 4.470 0.000 0.000 0.316 104 S C 0.966 175.565 174.600 -0.001 0.000 1.089 104 S CA -0.801 57.402 58.200 0.005 0.000 1.101 104 S CB 1.125 64.315 63.200 -0.016 0.000 0.995 104 S HN 0.660 nan 8.310 nan 0.000 0.468 105 E N 4.519 124.719 120.200 -0.000 0.000 2.401 105 E HA -0.108 4.242 4.350 0.000 0.000 0.199 105 E C 1.589 178.184 176.600 -0.008 0.000 1.023 105 E CA 1.378 57.776 56.400 -0.005 0.000 0.859 105 E CB -0.592 29.112 29.700 0.006 0.000 0.780 105 E HN 0.594 nan 8.360 nan 0.000 0.523 106 V N -0.946 118.962 119.914 -0.011 0.000 3.129 106 V HA 0.170 4.290 4.120 0.000 0.000 0.259 106 V C 1.384 177.475 176.094 -0.005 0.000 1.116 106 V CA 0.044 62.340 62.300 -0.007 0.000 1.127 106 V CB -0.502 31.314 31.823 -0.010 0.000 0.742 106 V HN 0.049 nan 8.190 nan 0.000 0.474 107 L N 0.906 122.126 121.223 -0.006 0.000 2.468 107 L HA 0.363 4.703 4.340 0.000 0.000 0.254 107 L C 0.641 177.510 176.870 -0.001 0.000 1.171 107 L CA -0.342 54.497 54.840 -0.001 0.000 0.809 107 L CB 0.822 42.882 42.059 0.001 0.000 1.155 107 L HN 0.068 nan 8.230 nan 0.000 0.473 108 T N 2.083 116.640 114.554 0.005 0.000 2.738 108 T HA 0.186 4.536 4.350 0.000 0.000 0.293 108 T C -2.312 172.391 174.700 0.005 0.000 0.913 108 T CA -0.949 61.154 62.100 0.004 0.000 1.103 108 T CB 0.486 69.361 68.868 0.010 0.000 0.880 108 T HN 0.281 nan 8.240 nan 0.000 0.526 109 P HA 0.098 nan 4.420 nan 0.000 0.264 109 P C 0.191 177.483 177.300 -0.014 0.000 1.183 109 P CA -0.009 63.071 63.100 -0.035 0.000 0.763 109 P CB 0.481 32.139 31.700 -0.070 0.000 0.807 110 A N 2.625 125.445 122.820 0.001 0.000 2.044 110 A HA 0.033 4.353 4.320 0.000 0.000 0.213 110 A C 0.727 178.286 177.584 -0.043 0.000 1.169 110 A CA 0.995 53.031 52.037 -0.003 0.000 0.724 110 A CB -0.066 18.940 19.000 0.010 0.000 0.840 110 A HN 0.479 nan 8.150 nan 0.000 0.463 111 D N -0.611 119.756 120.400 -0.055 0.000 2.542 111 D HA 0.312 4.952 4.640 0.000 0.000 0.252 111 D C -0.199 176.033 176.300 -0.113 0.000 1.222 111 D CA -0.231 53.740 54.000 -0.049 0.000 0.895 111 D CB 1.296 42.105 40.800 0.015 0.000 1.207 111 D HN 0.246 nan 8.370 nan 0.000 0.558 112 E N 1.481 121.611 120.200 -0.117 0.000 2.489 112 E HA 0.005 4.355 4.350 0.000 0.000 0.193 112 E C 0.561 177.031 176.600 -0.217 0.000 1.057 112 E CA 0.512 56.826 56.400 -0.143 0.000 0.866 112 E CB 0.765 30.404 29.700 -0.101 0.000 0.916 112 E HN 0.510 nan 8.360 nan 0.000 0.500 113 E N -0.936 119.050 120.200 -0.357 0.000 2.421 113 E HA 0.117 4.467 4.350 0.000 0.000 0.209 113 E C -0.562 175.507 176.600 -0.886 0.000 0.871 113 E CA 0.085 56.057 56.400 -0.713 0.000 1.064 113 E CB 0.712 29.765 29.700 -1.078 0.000 1.075 113 E HN -0.014 nan 8.360 nan 0.000 0.513 114 F N 0.479 120.431 119.950 0.003 0.000 2.547 114 F HA 0.388 4.914 4.527 -0.001 0.000 0.316 114 F C 0.372 176.184 175.800 0.020 0.000 1.121 114 F CA -1.008 57.014 58.000 0.038 0.000 0.911 114 F CB 1.089 40.097 39.000 0.013 0.000 1.179 114 F HN -0.120 nan 8.300 nan 0.000 0.443 115 H N 1.989 121.123 119.070 0.108 0.000 2.534 115 H HA 0.431 4.987 4.556 -0.000 0.000 0.364 115 H C -0.078 175.258 175.328 0.013 0.000 1.328 115 H CA -0.794 55.272 56.048 0.029 0.000 1.415 115 H CB 1.205 30.954 29.762 -0.022 0.000 1.573 115 H HN 0.405 nan 8.280 nan 0.000 0.601 116 L N 1.104 122.359 121.223 0.053 0.000 2.456 116 L HA -0.029 4.311 4.340 0.000 0.000 0.272 116 L C 1.161 177.985 176.870 -0.076 0.000 1.189 116 L CA 0.220 55.029 54.840 -0.051 0.000 0.846 116 L CB 0.080 41.976 42.059 -0.272 0.000 1.111 116 L HN 0.531 nan 8.230 nan 0.000 0.475 117 N N 2.259 120.959 118.700 -0.001 0.000 2.671 117 N HA 0.011 4.751 4.740 0.000 0.000 0.274 117 N C 0.647 176.169 175.510 0.021 0.000 1.188 117 N CA -0.272 52.782 53.050 0.007 0.000 1.065 117 N CB 0.358 38.869 38.487 0.040 0.000 1.415 117 N HN 0.533 nan 8.380 nan 0.000 0.511 118 K N 1.142 121.412 120.400 -0.216 0.000 2.280 118 K HA -0.080 4.240 4.320 0.000 0.000 0.202 118 K C 1.312 177.929 176.600 0.028 0.000 1.047 118 K CA 0.696 56.746 56.287 -0.395 0.000 0.942 118 K CB 0.116 32.180 32.500 -0.727 0.000 0.739 118 K HN 0.482 nan 8.250 nan 0.000 0.457 119 N N 1.633 120.355 118.700 0.037 0.000 2.192 119 N HA -0.191 4.549 4.740 0.000 0.000 0.188 119 N C 1.054 176.631 175.510 0.111 0.000 1.013 119 N CA 1.262 54.354 53.050 0.069 0.000 0.863 119 N CB -0.020 38.487 38.487 0.033 0.000 0.990 119 N HN 0.405 nan 8.380 nan 0.000 0.430 120 E N -0.763 119.523 120.200 0.144 0.000 2.502 120 E HA -0.017 4.333 4.350 0.000 0.000 0.194 120 E C -0.309 176.308 176.600 0.029 0.000 1.062 120 E CA 0.086 56.522 56.400 0.060 0.000 0.867 120 E CB 0.158 29.842 29.700 -0.027 0.000 0.888 120 E HN 0.343 nan 8.360 nan 0.000 0.510 121 Y N -0.676 119.666 120.300 0.071 0.000 2.453 121 Y HA 0.127 4.677 4.550 -0.000 0.000 0.326 121 Y C 1.689 177.636 175.900 0.078 0.000 1.186 121 Y CA -0.384 57.788 58.100 0.120 0.000 1.200 121 Y CB 1.335 39.982 38.460 0.312 0.000 1.247 121 Y HN -0.233 nan 8.280 nan 0.000 0.482 122 T N 0.085 114.752 114.554 0.188 0.000 2.901 122 T HA -0.029 4.321 4.350 0.000 0.000 0.252 122 T C 0.450 175.179 174.700 0.049 0.000 1.035 122 T CA 0.280 62.433 62.100 0.089 0.000 1.142 122 T CB -0.081 68.810 68.868 0.039 0.000 0.869 122 T HN 0.358 nan 8.240 nan 0.000 0.442 123 V N 4.815 124.749 119.914 0.032 0.000 2.763 123 V HA 0.191 4.311 4.120 0.000 0.000 0.306 123 V C -2.263 173.697 176.094 -0.223 0.000 1.059 123 V CA -1.962 60.254 62.300 -0.141 0.000 1.138 123 V CB 0.926 32.625 31.823 -0.207 0.000 0.940 123 V HN 0.174 nan 8.190 nan 0.000 0.489 124 P HA 0.341 nan 4.420 nan 0.000 0.277 124 P C -1.284 175.590 177.300 -0.710 0.000 1.240 124 P CA -0.056 62.704 63.100 -0.567 0.000 0.798 124 P CB 0.503 31.603 31.700 -1.000 0.000 0.979 125 F N -0.080 119.719 119.950 -0.252 0.000 2.508 125 F HA 0.442 4.969 4.527 0.001 0.000 0.325 125 F C 0.339 176.290 175.800 0.250 0.000 1.090 125 F CA -1.119 56.875 58.000 -0.010 0.000 0.945 125 F CB 2.051 41.010 39.000 -0.069 0.000 1.156 125 F HN 0.018 nan 8.300 nan 0.000 0.463 126 V N 3.286 123.464 119.914 0.440 0.000 2.472 126 V HA 0.632 4.752 4.120 0.000 0.000 0.290 126 V C -0.912 175.275 176.094 0.155 0.000 1.037 126 V CA -0.376 62.068 62.300 0.240 0.000 0.908 126 V CB 0.953 32.830 31.823 0.091 0.000 0.985 126 V HN 0.930 nan 8.190 nan 0.000 0.454 127 C N 4.196 123.552 119.300 0.093 0.000 2.889 127 C HA 0.855 5.315 4.460 0.000 0.000 0.307 127 C C 0.666 175.661 174.990 0.008 0.000 1.251 127 C CA -0.616 58.433 59.018 0.052 0.000 1.593 127 C CB 1.435 29.200 27.740 0.042 0.000 2.104 127 C HN 1.110 nan 8.230 nan 0.000 0.476 128 G N -0.190 108.607 108.800 -0.005 0.000 2.425 128 G HA2 0.637 4.597 3.960 0.000 0.000 0.302 128 G HA3 0.637 4.597 3.960 0.000 0.000 0.302 128 G C -0.503 174.374 174.900 -0.039 0.000 1.159 128 G CA -0.153 44.932 45.100 -0.024 0.000 0.865 128 G HN 1.346 nan 8.290 nan 0.000 0.515 129 C N 0.204 119.469 119.300 -0.059 0.000 3.239 129 C HA 0.740 5.200 4.460 0.000 0.000 0.317 129 C C 0.650 175.525 174.990 -0.193 0.000 1.310 129 C CA -1.067 57.892 59.018 -0.098 0.000 1.371 129 C CB 1.677 29.384 27.740 -0.055 0.000 1.714 129 C HN 0.832 nan 8.230 nan 0.000 0.473 130 R N 0.734 121.077 120.500 -0.261 0.000 2.344 130 R HA 0.323 4.663 4.340 0.000 0.000 0.209 130 R C 0.023 176.250 176.300 -0.122 0.000 0.886 130 R CA 0.551 56.390 56.100 -0.434 0.000 1.040 130 R CB 0.396 30.374 30.300 -0.538 0.000 1.114 130 R HN 0.970 nan 8.270 nan 0.000 0.547 131 D N -1.225 119.133 120.400 -0.069 0.000 2.692 131 D HA -0.048 4.592 4.640 0.000 0.000 0.303 131 D C 0.169 176.459 176.300 -0.016 0.000 1.278 131 D CA -0.635 53.354 54.000 -0.017 0.000 0.852 131 D CB 0.847 41.640 40.800 -0.012 0.000 1.375 131 D HN -0.141 nan 8.370 nan 0.000 0.453 132 L N 1.290 122.511 121.223 -0.004 0.000 2.093 132 L HA 0.187 4.527 4.340 0.000 0.000 0.208 132 L C 2.291 179.154 176.870 -0.012 0.000 1.085 132 L CA 2.662 57.499 54.840 -0.004 0.000 0.755 132 L CB -0.894 41.166 42.059 0.003 0.000 0.904 132 L HN 0.724 nan 8.230 nan 0.000 0.435 133 G N -1.152 107.640 108.800 -0.013 0.000 2.421 133 G HA2 -0.306 3.654 3.960 0.000 0.000 0.216 133 G HA3 -0.306 3.654 3.960 0.000 0.000 0.216 133 G C 1.492 176.373 174.900 -0.032 0.000 1.171 133 G CA 0.752 45.843 45.100 -0.015 0.000 0.775 133 G HN 0.508 nan 8.290 nan 0.000 0.543 134 E N 0.411 120.585 120.200 -0.043 0.000 2.038 134 E HA -0.110 4.241 4.350 0.000 0.000 0.195 134 E C 2.867 179.426 176.600 -0.069 0.000 1.000 134 E CA 1.024 57.383 56.400 -0.067 0.000 0.803 134 E CB -0.269 29.385 29.700 -0.077 0.000 0.750 134 E HN 0.312 nan 8.360 nan 0.000 0.448 135 A N 0.549 123.341 122.820 -0.046 0.000 1.884 135 A HA -0.299 4.021 4.320 0.000 0.000 0.219 135 A C 2.474 180.039 177.584 -0.032 0.000 1.197 135 A CA 3.131 55.150 52.037 -0.031 0.000 0.637 135 A CB -1.528 17.466 19.000 -0.010 0.000 0.827 135 A HN 0.570 nan 8.150 nan 0.000 0.450 136 T N -2.674 111.864 114.554 -0.028 0.000 2.904 136 T HA -0.082 4.268 4.350 0.000 0.000 0.267 136 T C 1.915 176.596 174.700 -0.032 0.000 1.059 136 T CA 1.161 63.247 62.100 -0.023 0.000 1.137 136 T CB -0.321 68.538 68.868 -0.016 0.000 0.879 136 T HN 0.536 nan 8.240 nan 0.000 0.467 137 R N 0.610 121.080 120.500 -0.049 0.000 2.066 137 R HA 0.093 4.433 4.340 0.000 0.000 0.232 137 R C 2.961 179.204 176.300 -0.095 0.000 1.131 137 R CA 0.982 57.042 56.100 -0.066 0.000 0.955 137 R CB -0.187 30.063 30.300 -0.084 0.000 0.851 137 R HN 0.256 nan 8.270 nan 0.000 0.432 138 R N 0.862 121.290 120.500 -0.119 0.000 2.091 138 R HA -0.101 4.239 4.340 0.000 0.000 0.238 138 R C 2.269 178.531 176.300 -0.064 0.000 1.136 138 R CA 1.317 57.342 56.100 -0.125 0.000 0.959 138 R CB -0.747 29.487 30.300 -0.110 0.000 0.856 138 R HN 0.306 nan 8.270 nan 0.000 0.437 139 I N 0.745 121.294 120.570 -0.035 0.000 2.179 139 I HA -0.261 3.909 4.170 0.000 0.000 0.242 139 I C 2.560 178.669 176.117 -0.013 0.000 1.088 139 I CA 1.477 62.770 61.300 -0.010 0.000 1.357 139 I CB -0.504 37.495 38.000 -0.001 0.000 1.051 139 I HN 0.096 nan 8.210 nan 0.000 0.409 140 A N 0.432 123.240 122.820 -0.020 0.000 1.940 140 A HA -0.237 4.083 4.320 0.000 0.000 0.219 140 A C 2.140 179.714 177.584 -0.017 0.000 1.176 140 A CA 1.751 53.780 52.037 -0.013 0.000 0.631 140 A CB -0.643 18.352 19.000 -0.009 0.000 0.814 140 A HN 0.489 nan 8.150 nan 0.000 0.446 141 E N -1.796 118.382 120.200 -0.036 0.000 2.409 141 E HA 0.158 4.508 4.350 0.000 0.000 0.198 141 E C 1.159 177.723 176.600 -0.059 0.000 1.024 141 E CA 0.425 56.797 56.400 -0.047 0.000 0.861 141 E CB -0.142 29.515 29.700 -0.073 0.000 0.788 141 E HN 0.793 nan 8.360 nan 0.000 0.521 142 G N 0.431 109.206 108.800 -0.042 0.000 2.175 142 G HA2 -0.192 3.768 3.960 0.000 0.000 0.182 142 G HA3 -0.192 3.768 3.960 0.000 0.000 0.182 142 G C 0.282 175.180 174.900 -0.003 0.000 1.003 142 G CA -0.258 44.828 45.100 -0.023 0.000 0.666 142 G HN 0.429 nan 8.290 nan 0.000 0.506 143 A N 0.333 123.150 122.820 -0.004 0.000 2.540 143 A HA 0.625 4.945 4.320 0.000 0.000 0.239 143 A C 1.348 178.996 177.584 0.106 0.000 1.061 143 A CA 1.378 53.459 52.037 0.073 0.000 0.758 143 A CB 0.419 19.451 19.000 0.053 0.000 0.991 143 A HN 0.940 nan 8.150 nan 0.000 0.502 144 S N 0.926 116.733 115.700 0.179 0.000 2.539 144 S HA 0.307 4.777 4.470 0.000 0.000 0.221 144 S C 0.251 174.976 174.600 0.207 0.000 0.987 144 S CA 0.196 58.507 58.200 0.185 0.000 0.929 144 S CB -0.207 63.110 63.200 0.195 0.000 0.832 144 S HN 0.788 nan 8.310 nan 0.000 0.492 145 M N 1.036 120.753 119.600 0.194 0.000 2.471 145 M HA 0.451 4.931 4.480 0.000 0.000 0.284 145 M C -2.444 173.902 176.300 0.077 0.000 1.203 145 M CA -0.530 54.822 55.300 0.088 0.000 0.915 145 M CB 1.383 33.948 32.600 -0.059 0.000 1.734 145 M HN 0.004 nan 8.290 nan 0.000 0.485 146 L N 2.709 123.967 121.223 0.059 0.000 2.323 146 L HA 0.772 5.112 4.340 0.000 0.000 0.265 146 L C -0.757 176.178 176.870 0.108 0.000 1.012 146 L CA -0.882 53.999 54.840 0.068 0.000 0.820 146 L CB 2.449 44.545 42.059 0.062 0.000 1.334 146 L HN 0.784 nan 8.230 nan 0.000 0.427 147 R N -1.368 119.186 120.500 0.090 0.000 2.774 147 R HA 0.597 4.937 4.340 0.000 0.000 0.272 147 R C -0.973 175.383 176.300 0.093 0.000 1.000 147 R CA -0.834 55.351 56.100 0.142 0.000 0.906 147 R CB 1.260 31.612 30.300 0.085 0.000 1.227 147 R HN 0.575 nan 8.270 nan 0.000 0.468 148 T N -0.702 113.934 114.554 0.137 0.000 2.926 148 T HA 0.133 4.483 4.350 0.000 0.000 0.307 148 T C 0.747 175.524 174.700 0.129 0.000 1.059 148 T CA -0.577 61.620 62.100 0.162 0.000 1.122 148 T CB 1.017 70.017 68.868 0.219 0.000 0.972 148 T HN 0.666 nan 8.240 nan 0.000 0.545 149 K N 1.838 122.312 120.400 0.123 0.000 2.103 149 K HA 0.105 4.425 4.320 0.000 0.000 0.204 149 K C 1.785 178.498 176.600 0.188 0.000 1.052 149 K CA 0.741 57.078 56.287 0.084 0.000 0.945 149 K CB -0.911 31.567 32.500 -0.037 0.000 0.722 149 K HN 0.983 nan 8.250 nan 0.000 0.443 150 G N 2.012 111.043 108.800 0.384 0.000 2.594 150 G HA2 -0.359 3.601 3.960 0.000 0.000 0.297 150 G HA3 -0.359 3.601 3.960 0.000 0.000 0.297 150 G C -0.360 174.624 174.900 0.140 0.000 1.273 150 G CA 0.409 45.602 45.100 0.154 0.000 0.974 150 G HN 0.419 nan 8.290 nan 0.000 0.552 151 E N 0.813 121.051 120.200 0.063 0.000 2.502 151 E HA 0.490 4.840 4.350 0.000 0.000 0.261 151 E C -2.757 173.866 176.600 0.037 0.000 0.974 151 E CA -1.832 54.596 56.400 0.048 0.000 0.795 151 E CB 1.675 31.389 29.700 0.024 0.000 1.385 151 E HN 0.326 nan 8.360 nan 0.000 0.400 152 P HA 0.177 nan 4.420 nan 0.000 0.271 152 P C 0.493 177.808 177.300 0.026 0.000 1.216 152 P CA 0.484 63.601 63.100 0.029 0.000 0.776 152 P CB 0.953 32.666 31.700 0.021 0.000 0.881 153 G N 1.955 110.772 108.800 0.029 0.000 2.225 153 G HA2 -0.277 3.683 3.960 0.000 0.000 0.267 153 G HA3 -0.277 3.683 3.960 0.000 0.000 0.267 153 G C 0.650 175.563 174.900 0.021 0.000 1.024 153 G CA 0.816 45.931 45.100 0.025 0.000 0.784 153 G HN 0.719 nan 8.290 nan 0.000 0.507 154 T N -4.673 109.894 114.554 0.022 0.000 2.964 154 T HA 0.448 4.798 4.350 0.000 0.000 0.249 154 T C 2.392 177.103 174.700 0.018 0.000 1.000 154 T CA 1.518 63.628 62.100 0.017 0.000 0.992 154 T CB 0.383 69.259 68.868 0.014 0.000 1.087 154 T HN 2.052 nan 8.240 nan 0.000 0.489 155 G N 2.097 110.912 108.800 0.025 0.000 2.155 155 G HA2 -0.263 3.697 3.960 0.000 0.000 0.257 155 G HA3 -0.263 3.697 3.960 0.000 0.000 0.257 155 G C -0.040 174.874 174.900 0.023 0.000 0.983 155 G CA 0.190 45.307 45.100 0.029 0.000 0.676 155 G HN 0.794 nan 8.290 nan 0.000 0.528 156 N N 0.223 118.932 118.700 0.015 0.000 2.439 156 N HA 0.410 5.150 4.740 0.000 0.000 0.249 156 N C 1.190 176.699 175.510 -0.002 0.000 1.003 156 N CA -0.793 52.261 53.050 0.005 0.000 0.942 156 N CB 0.785 39.272 38.487 0.000 0.000 1.115 156 N HN 0.037 nan 8.380 nan 0.000 0.505 157 I N 4.483 125.052 120.570 -0.003 0.000 2.916 157 I HA -0.100 4.070 4.170 0.000 0.000 0.267 157 I C 1.806 177.899 176.117 -0.041 0.000 1.263 157 I CA 0.627 61.920 61.300 -0.012 0.000 1.471 157 I CB -0.169 37.828 38.000 -0.005 0.000 1.089 157 I HN 0.469 nan 8.210 nan 0.000 0.468 158 V N 0.308 120.195 119.914 -0.045 0.000 2.407 158 V HA -0.234 3.886 4.120 0.000 0.000 0.248 158 V C 2.388 178.404 176.094 -0.131 0.000 1.055 158 V CA 1.972 64.232 62.300 -0.066 0.000 1.049 158 V CB -0.311 31.484 31.823 -0.045 0.000 0.662 158 V HN 0.413 nan 8.190 nan 0.000 0.455 159 E N 0.168 120.271 120.200 -0.162 0.000 2.076 159 E HA -0.019 4.332 4.350 0.000 0.000 0.190 159 E C 2.315 178.568 176.600 -0.580 0.000 0.979 159 E CA 1.306 57.490 56.400 -0.360 0.000 0.807 159 E CB -0.778 28.797 29.700 -0.207 0.000 0.761 159 E HN 0.635 nan 8.360 nan 0.000 0.454 160 A N 1.252 123.925 122.820 -0.244 0.000 1.892 160 A HA -0.202 4.118 4.320 0.000 0.000 0.218 160 A C 2.620 180.131 177.584 -0.123 0.000 1.188 160 A CA 1.927 53.892 52.037 -0.120 0.000 0.631 160 A CB -0.897 18.092 19.000 -0.019 0.000 0.822 160 A HN 0.145 nan 8.150 nan 0.000 0.447 161 V N -0.075 119.769 119.914 -0.117 0.000 2.295 161 V HA -0.277 3.843 4.120 0.000 0.000 0.246 161 V C 2.668 178.707 176.094 -0.093 0.000 1.049 161 V CA 2.358 64.610 62.300 -0.080 0.000 1.024 161 V CB -0.811 30.976 31.823 -0.061 0.000 0.648 161 V HN 0.665 nan 8.190 nan 0.000 0.447 162 R N -0.657 119.741 120.500 -0.170 0.000 2.083 162 R HA -0.197 4.143 4.340 0.000 0.000 0.237 162 R C 2.294 178.578 176.300 -0.027 0.000 1.137 162 R CA 2.294 58.318 56.100 -0.127 0.000 0.951 162 R CB -0.340 29.854 30.300 -0.177 0.000 0.851 162 R HN 0.713 nan 8.270 nan 0.000 0.434 163 H N -1.070 118.006 119.070 0.009 0.000 2.363 163 H HA -0.083 4.473 4.556 0.000 0.000 0.301 163 H C 2.020 177.355 175.328 0.012 0.000 1.074 163 H CA 1.161 57.215 56.048 0.011 0.000 1.354 163 H CB -0.002 29.768 29.762 0.015 0.000 1.397 163 H HN 0.146 nan 8.280 nan 0.000 0.516 164 M N 1.104 120.770 119.600 0.111 0.000 2.086 164 M HA -0.126 4.354 4.480 0.000 0.000 0.261 164 M C 2.042 178.366 176.300 0.039 0.000 1.067 164 M CA 1.537 56.874 55.300 0.061 0.000 1.116 164 M CB -0.105 32.510 32.600 0.025 0.000 1.348 164 M HN -0.003 nan 8.290 nan 0.000 0.407 165 R N -0.411 120.103 120.500 0.024 0.000 2.091 165 R HA -0.195 4.145 4.340 0.000 0.000 0.238 165 R C 2.268 178.586 176.300 0.030 0.000 1.136 165 R CA 1.690 57.801 56.100 0.018 0.000 0.959 165 R CB -0.453 29.851 30.300 0.007 0.000 0.856 165 R HN 0.257 nan 8.270 nan 0.000 0.437 166 K N 0.657 121.087 120.400 0.049 0.000 2.001 166 K HA -0.082 4.238 4.320 0.000 0.000 0.208 166 K C 1.901 178.525 176.600 0.040 0.000 1.048 166 K CA 1.330 57.647 56.287 0.050 0.000 0.932 166 K CB -0.482 32.064 32.500 0.076 0.000 0.715 166 K HN -0.066 nan 8.250 nan 0.000 0.437 167 V N 1.870 121.813 119.914 0.048 0.000 2.332 167 V HA -0.278 3.842 4.120 0.000 0.000 0.248 167 V C 1.936 178.046 176.094 0.026 0.000 1.055 167 V CA 2.160 64.480 62.300 0.034 0.000 1.038 167 V CB -0.744 31.103 31.823 0.040 0.000 0.651 167 V HN 0.374 nan 8.190 nan 0.000 0.450 168 N N 0.502 119.217 118.700 0.025 0.000 2.142 168 N HA -0.091 4.649 4.740 0.000 0.000 0.186 168 N C 1.862 177.381 175.510 0.015 0.000 1.023 168 N CA 1.665 54.725 53.050 0.018 0.000 0.852 168 N CB -0.572 37.922 38.487 0.013 0.000 0.998 168 N HN 0.495 nan 8.380 nan 0.000 0.424 169 A N 1.050 123.880 122.820 0.017 0.000 1.898 169 A HA -0.143 4.177 4.320 0.000 0.000 0.216 169 A C 2.117 179.710 177.584 0.014 0.000 1.181 169 A CA 1.208 53.254 52.037 0.015 0.000 0.620 169 A CB -0.516 18.494 19.000 0.016 0.000 0.819 169 A HN 0.336 nan 8.150 nan 0.000 0.442 170 Q N -0.506 119.303 119.800 0.015 0.000 2.119 170 Q HA -0.084 4.256 4.340 0.000 0.000 0.201 170 Q C 2.103 178.109 176.000 0.010 0.000 0.972 170 Q CA 1.446 57.256 55.803 0.013 0.000 0.847 170 Q CB -0.309 28.437 28.738 0.013 0.000 0.903 170 Q HN 0.494 nan 8.270 nan 0.000 0.433 171 V N 0.955 120.875 119.914 0.009 0.000 2.295 171 V HA -0.272 3.849 4.120 0.000 0.000 0.246 171 V C 2.210 178.308 176.094 0.005 0.000 1.049 171 V CA 1.791 64.094 62.300 0.006 0.000 1.024 171 V CB -0.503 31.325 31.823 0.008 0.000 0.648 171 V HN 0.297 nan 8.190 nan 0.000 0.447 172 R N -0.028 120.476 120.500 0.008 0.000 2.096 172 R HA -0.239 4.101 4.340 0.000 0.000 0.240 172 R C 2.471 178.775 176.300 0.007 0.000 1.139 172 R CA 2.013 58.117 56.100 0.008 0.000 0.952 172 R CB -0.394 29.912 30.300 0.010 0.000 0.854 172 R HN 0.453 nan 8.270 nan 0.000 0.436 173 K N 0.584 120.989 120.400 0.008 0.000 2.026 173 K HA -0.127 4.193 4.320 0.000 0.000 0.208 173 K C 1.985 178.589 176.600 0.008 0.000 1.048 173 K CA 1.378 57.670 56.287 0.009 0.000 0.929 173 K CB 0.026 32.532 32.500 0.011 0.000 0.713 173 K HN -0.002 nan 8.250 nan 0.000 0.439 174 V N 0.773 120.690 119.914 0.005 0.000 2.295 174 V HA -0.239 3.881 4.120 0.000 0.000 0.246 174 V C 2.307 178.399 176.094 -0.003 0.000 1.049 174 V CA 1.602 63.902 62.300 0.001 0.000 1.024 174 V CB -0.202 31.617 31.823 -0.006 0.000 0.648 174 V HN 0.170 nan 8.190 nan 0.000 0.447 175 V N 0.194 120.107 119.914 -0.003 0.000 2.407 175 V HA -0.225 3.895 4.120 0.000 0.000 0.248 175 V C 2.534 178.628 176.094 0.001 0.000 1.055 175 V CA 2.034 64.332 62.300 -0.003 0.000 1.049 175 V CB -0.940 30.883 31.823 -0.001 0.000 0.662 175 V HN 0.572 nan 8.190 nan 0.000 0.455 176 A N 0.091 122.913 122.820 0.004 0.000 2.072 176 A HA 0.186 4.506 4.320 0.000 0.000 0.216 176 A C 1.383 178.972 177.584 0.008 0.000 1.156 176 A CA 0.501 52.542 52.037 0.006 0.000 0.701 176 A CB -0.290 18.714 19.000 0.007 0.000 0.816 176 A HN 0.634 nan 8.150 nan 0.000 0.458 177 M N -0.845 118.760 119.600 0.009 0.000 2.202 177 M HA 0.439 4.919 4.480 0.000 0.000 0.316 177 M C 0.332 176.641 176.300 0.015 0.000 1.138 177 M CA -0.143 55.165 55.300 0.013 0.000 1.151 177 M CB 0.427 33.036 32.600 0.016 0.000 1.422 177 M HN 0.075 nan 8.290 nan 0.000 0.471 178 S N 0.437 116.148 115.700 0.018 0.000 2.533 178 S HA -0.003 4.467 4.470 0.000 0.000 0.282 178 S C 0.918 175.536 174.600 0.030 0.000 1.304 178 S CA -0.039 58.174 58.200 0.021 0.000 1.063 178 S CB 0.398 63.610 63.200 0.020 0.000 0.881 178 S HN 0.962 nan 8.310 nan 0.000 0.493 179 E N 2.612 122.830 120.200 0.031 0.000 2.118 179 E HA -0.222 4.128 4.350 0.000 0.000 0.195 179 E C 1.064 177.707 176.600 0.072 0.000 0.992 179 E CA 1.745 58.172 56.400 0.044 0.000 0.804 179 E CB -0.149 29.573 29.700 0.038 0.000 0.741 179 E HN 0.943 nan 8.360 nan 0.000 0.458 180 D N -0.072 120.361 120.400 0.056 0.000 2.371 180 D HA -0.142 4.498 4.640 0.000 0.000 0.221 180 D C 0.880 177.212 176.300 0.054 0.000 0.986 180 D CA 0.665 54.699 54.000 0.056 0.000 0.899 180 D CB -0.211 40.610 40.800 0.035 0.000 0.902 180 D HN 0.343 nan 8.370 nan 0.000 0.530 181 E N -0.748 119.485 120.200 0.055 0.000 2.474 181 E HA 0.081 4.431 4.350 0.000 0.000 0.195 181 E C 1.251 177.896 176.600 0.074 0.000 1.039 181 E CA -0.338 56.092 56.400 0.050 0.000 0.881 181 E CB 0.269 29.990 29.700 0.035 0.000 0.970 181 E HN 0.082 nan 8.360 nan 0.000 0.486 182 L N 0.621 121.914 121.223 0.117 0.000 2.141 182 L HA -0.096 4.244 4.340 0.000 0.000 0.209 182 L C 2.190 179.219 176.870 0.265 0.000 1.094 182 L CA 1.426 56.367 54.840 0.169 0.000 0.763 182 L CB -0.353 41.806 42.059 0.166 0.000 0.908 182 L HN 0.243 nan 8.230 nan 0.000 0.437 183 M N -1.109 118.633 119.600 0.236 0.000 2.117 183 M HA -0.165 4.316 4.480 0.000 0.000 0.262 183 M C 2.119 178.449 176.300 0.050 0.000 1.065 183 M CA 1.969 57.312 55.300 0.071 0.000 1.114 183 M CB -0.872 31.619 32.600 -0.183 0.000 1.361 183 M HN 0.151 nan 8.290 nan 0.000 0.408 184 T N 0.017 114.594 114.554 0.038 0.000 2.759 184 T HA -0.174 4.176 4.350 0.000 0.000 0.269 184 T C 1.649 176.373 174.700 0.040 0.000 1.042 184 T CA 1.795 63.911 62.100 0.027 0.000 1.140 184 T CB -0.296 68.585 68.868 0.020 0.000 0.864 184 T HN 0.518 nan 8.240 nan 0.000 0.455 185 E N 1.345 121.580 120.200 0.058 0.000 2.072 185 E HA 0.026 4.377 4.350 0.000 0.000 0.191 185 E C 2.251 178.887 176.600 0.060 0.000 0.985 185 E CA 1.223 57.654 56.400 0.052 0.000 0.801 185 E CB -0.534 29.197 29.700 0.051 0.000 0.750 185 E HN 0.404 nan 8.360 nan 0.000 0.452 186 A N 1.109 123.989 122.820 0.100 0.000 1.908 186 A HA -0.249 4.071 4.320 0.000 0.000 0.218 186 A C 2.198 179.823 177.584 0.068 0.000 1.181 186 A CA 1.983 54.086 52.037 0.109 0.000 0.627 186 A CB -0.646 18.490 19.000 0.226 0.000 0.818 186 A HN 0.268 nan 8.150 nan 0.000 0.445 187 K N -0.211 120.221 120.400 0.053 0.000 2.026 187 K HA -0.196 4.124 4.320 0.000 0.000 0.208 187 K C 2.100 178.713 176.600 0.021 0.000 1.048 187 K CA 1.517 57.820 56.287 0.028 0.000 0.929 187 K CB -0.308 32.199 32.500 0.012 0.000 0.713 187 K HN 0.608 nan 8.250 nan 0.000 0.439 188 N N 0.766 119.480 118.700 0.022 0.000 2.166 188 N HA -0.163 4.577 4.740 0.000 0.000 0.186 188 N C 1.797 177.316 175.510 0.015 0.000 1.019 188 N CA 1.021 54.081 53.050 0.016 0.000 0.856 188 N CB 0.006 38.503 38.487 0.017 0.000 0.993 188 N HN 0.223 nan 8.380 nan 0.000 0.426 189 L N -0.005 121.230 121.223 0.019 0.000 2.395 189 L HA 0.093 4.433 4.340 0.000 0.000 0.218 189 L C 1.255 178.130 176.870 0.008 0.000 1.130 189 L CA 0.546 55.394 54.840 0.013 0.000 0.826 189 L CB -0.378 41.690 42.059 0.015 0.000 0.941 189 L HN 0.304 nan 8.230 nan 0.000 0.451 190 G N 0.799 109.608 108.800 0.014 0.000 2.273 190 G HA2 -0.239 3.721 3.960 0.000 0.000 0.280 190 G HA3 -0.239 3.721 3.960 0.000 0.000 0.280 190 G C 0.190 175.098 174.900 0.013 0.000 1.047 190 G CA 0.219 45.326 45.100 0.011 0.000 0.869 190 G HN 0.505 nan 8.290 nan 0.000 0.502 191 A N 0.109 122.944 122.820 0.026 0.000 2.301 191 A HA 0.817 5.137 4.320 0.000 0.000 0.312 191 A C -1.745 175.868 177.584 0.048 0.000 1.182 191 A CA -1.603 50.449 52.037 0.024 0.000 0.826 191 A CB 0.970 19.982 19.000 0.019 0.000 1.134 191 A HN 0.147 nan 8.150 nan 0.000 0.501 192 P HA -0.032 nan 4.420 nan 0.000 0.262 192 P C 0.236 177.586 177.300 0.082 0.000 1.199 192 P CA 0.333 63.469 63.100 0.059 0.000 0.763 192 P CB 0.131 31.849 31.700 0.030 0.000 0.790 193 Y N 4.778 125.077 120.300 -0.000 0.000 2.114 193 Y HA -0.297 4.253 4.550 0.000 0.000 0.282 193 Y C 1.942 177.843 175.900 0.002 0.000 1.165 193 Y CA 1.902 60.003 58.100 0.001 0.000 1.148 193 Y CB -0.192 38.269 38.460 0.002 0.000 0.972 193 Y HN 0.337 nan 8.280 nan 0.000 0.504 194 E N -0.223 119.952 120.200 -0.041 0.000 2.160 194 E HA -0.194 4.156 4.350 0.000 0.000 0.195 194 E C 2.181 178.688 176.600 -0.154 0.000 0.991 194 E CA 0.995 57.313 56.400 -0.136 0.000 0.810 194 E CB -0.543 29.152 29.700 -0.008 0.000 0.742 194 E HN 0.411 nan 8.360 nan 0.000 0.466 195 L N 0.345 121.511 121.223 -0.095 0.000 2.093 195 L HA -0.102 4.238 4.340 0.000 0.000 0.208 195 L C 2.265 179.074 176.870 -0.102 0.000 1.085 195 L CA 0.992 55.789 54.840 -0.072 0.000 0.755 195 L CB -0.740 41.298 42.059 -0.034 0.000 0.904 195 L HN 0.104 nan 8.230 nan 0.000 0.435 196 L N -1.424 119.713 121.223 -0.143 0.000 2.027 196 L HA -0.171 4.169 4.340 0.000 0.000 0.206 196 L C 2.313 179.065 176.870 -0.197 0.000 1.074 196 L CA 1.385 56.139 54.840 -0.144 0.000 0.745 196 L CB -0.756 41.231 42.059 -0.119 0.000 0.898 196 L HN 0.231 nan 8.230 nan 0.000 0.433 197 L N -0.982 120.031 121.223 -0.350 0.000 2.083 197 L HA -0.225 4.115 4.340 0.000 0.000 0.209 197 L C 2.474 179.248 176.870 -0.160 0.000 1.083 197 L CA 1.657 56.313 54.840 -0.307 0.000 0.752 197 L CB -0.599 41.182 42.059 -0.462 0.000 0.899 197 L HN 0.358 nan 8.230 nan 0.000 0.433 198 Q N -0.413 119.308 119.800 -0.132 0.000 2.167 198 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 198 Q C 2.097 178.065 176.000 -0.053 0.000 0.970 198 Q CA 1.722 57.481 55.803 -0.074 0.000 0.855 198 Q CB -0.272 28.433 28.738 -0.055 0.000 0.911 198 Q HN 0.638 nan 8.270 nan 0.000 0.438 199 I N 0.196 120.733 120.570 -0.056 0.000 2.163 199 I HA -0.340 3.831 4.170 0.000 0.000 0.243 199 I C 2.334 178.432 176.117 -0.032 0.000 1.085 199 I CA 1.594 62.872 61.300 -0.036 0.000 1.347 199 I CB -0.359 37.621 38.000 -0.033 0.000 1.044 199 I HN 0.229 nan 8.210 nan 0.000 0.408 200 K N 1.479 121.852 120.400 -0.044 0.000 2.032 200 K HA -0.238 4.083 4.320 0.000 0.000 0.209 200 K C 2.128 178.713 176.600 -0.026 0.000 1.048 200 K CA 1.729 57.996 56.287 -0.034 0.000 0.927 200 K CB -0.016 32.459 32.500 -0.042 0.000 0.712 200 K HN 0.176 nan 8.250 nan 0.000 0.441 201 K N 0.094 120.474 120.400 -0.032 0.000 2.057 201 K HA -0.120 4.200 4.320 0.000 0.000 0.206 201 K C 1.676 178.268 176.600 -0.013 0.000 1.050 201 K CA 1.658 57.932 56.287 -0.021 0.000 0.935 201 K CB -0.048 32.436 32.500 -0.025 0.000 0.715 201 K HN 0.241 nan 8.250 nan 0.000 0.439 202 D N -0.667 119.725 120.400 -0.014 0.000 2.277 202 D HA -0.017 4.623 4.640 0.000 0.000 0.208 202 D C 1.102 177.400 176.300 -0.003 0.000 0.962 202 D CA 1.071 55.067 54.000 -0.006 0.000 0.865 202 D CB 0.124 40.921 40.800 -0.005 0.000 0.939 202 D HN 0.417 nan 8.370 nan 0.000 0.510 203 G N 1.147 109.944 108.800 -0.005 0.000 2.153 203 G HA2 -0.313 3.647 3.960 0.000 0.000 0.252 203 G HA3 -0.313 3.647 3.960 0.000 0.000 0.252 203 G C 0.181 175.082 174.900 0.002 0.000 0.994 203 G CA 0.868 45.967 45.100 -0.001 0.000 0.698 203 G HN 0.562 nan 8.290 nan 0.000 0.521 204 K N -1.499 118.901 120.400 0.001 0.000 2.642 204 K HA 0.616 4.936 4.320 0.000 0.000 0.290 204 K C -0.231 176.372 176.600 0.005 0.000 1.006 204 K CA -1.390 54.900 56.287 0.005 0.000 0.869 204 K CB 0.764 33.271 32.500 0.010 0.000 1.499 204 K HN 0.120 nan 8.250 nan 0.000 0.403 205 L N 2.078 123.307 121.223 0.010 0.000 2.506 205 L HA 0.046 4.386 4.340 0.000 0.000 0.281 205 L C -1.145 175.736 176.870 0.017 0.000 1.228 205 L CA -1.067 53.781 54.840 0.014 0.000 0.850 205 L CB 0.526 42.599 42.059 0.023 0.000 1.110 205 L HN 0.682 nan 8.230 nan 0.000 0.496 206 P HA -0.008 nan 4.420 nan 0.000 0.241 206 P C -0.217 177.103 177.300 0.034 0.000 1.191 206 P CA 0.563 63.675 63.100 0.021 0.000 0.771 206 P CB 0.198 31.907 31.700 0.014 0.000 0.929 207 V N -4.109 115.829 119.914 0.041 0.000 3.040 207 V HA 0.497 4.617 4.120 0.000 0.000 0.312 207 V C 0.010 176.142 176.094 0.063 0.000 1.115 207 V CA -1.366 60.967 62.300 0.055 0.000 0.998 207 V CB 1.859 33.719 31.823 0.062 0.000 1.042 207 V HN -0.326 nan 8.190 nan 0.000 0.433 208 V N 2.633 122.592 119.914 0.074 0.000 2.763 208 V HA 0.214 4.334 4.120 0.000 0.000 0.306 208 V C 0.244 176.420 176.094 0.136 0.000 1.059 208 V CA 0.553 62.920 62.300 0.111 0.000 1.138 208 V CB 0.727 32.613 31.823 0.105 0.000 0.940 208 V HN 1.071 nan 8.190 nan 0.000 0.489 209 N N 3.372 122.191 118.700 0.197 0.000 2.540 209 N HA 0.411 5.151 4.740 0.000 0.000 0.275 209 N C -1.270 174.434 175.510 0.323 0.000 1.053 209 N CA -0.415 52.760 53.050 0.209 0.000 0.876 209 N CB 0.720 39.276 38.487 0.116 0.000 1.284 209 N HN 0.309 nan 8.380 nan 0.000 0.518 210 F N 1.390 121.384 119.950 0.073 0.000 2.377 210 F HA 0.672 5.200 4.527 0.000 0.000 0.328 210 F C 1.094 176.973 175.800 0.131 0.000 1.094 210 F CA -1.074 56.980 58.000 0.090 0.000 1.093 210 F CB 1.205 40.306 39.000 0.168 0.000 1.214 210 F HN 0.453 nan 8.300 nan 0.000 0.518 211 A N 1.605 124.548 122.820 0.206 0.000 2.354 211 A HA 0.785 5.105 4.320 0.000 0.000 0.269 211 A C -0.598 177.165 177.584 0.300 0.000 1.109 211 A CA 0.173 52.312 52.037 0.170 0.000 0.800 211 A CB 0.037 19.061 19.000 0.040 0.000 1.045 211 A HN 1.056 nan 8.150 nan 0.000 0.489 212 A N 0.577 123.530 122.820 0.221 0.000 2.594 212 A HA 0.777 5.097 4.320 0.000 0.000 0.295 212 A C 0.227 177.876 177.584 0.109 0.000 1.071 212 A CA 0.090 52.245 52.037 0.197 0.000 0.685 212 A CB 0.725 19.772 19.000 0.078 0.000 1.285 212 A HN 2.772 nan 8.150 nan 0.000 0.405 213 G N -0.359 108.496 108.800 0.092 0.000 2.734 213 G HA2 0.464 4.424 3.960 0.000 0.000 0.277 213 G HA3 0.464 4.424 3.960 0.000 0.000 0.277 213 G C 1.140 176.072 174.900 0.053 0.000 1.099 213 G CA 1.056 46.194 45.100 0.064 0.000 1.218 213 G HN 2.913 nan 8.290 nan 0.000 0.554 214 G N -1.900 106.934 108.800 0.057 0.000 2.559 214 G HA2 0.170 4.130 3.960 0.000 0.000 0.202 214 G HA3 0.170 4.130 3.960 0.000 0.000 0.202 214 G C 0.256 175.185 174.900 0.049 0.000 0.992 214 G CA 0.268 45.393 45.100 0.042 0.000 0.764 214 G HN 1.602 nan 8.290 nan 0.000 0.525 215 V N 1.882 121.835 119.914 0.066 0.000 2.415 215 V HA 0.529 4.649 4.120 0.000 0.000 0.267 215 V C 1.257 177.407 176.094 0.094 0.000 1.042 215 V CA 1.130 63.469 62.300 0.065 0.000 1.000 215 V CB 0.890 32.750 31.823 0.062 0.000 1.015 215 V HN 0.738 nan 8.190 nan 0.000 0.478 216 A N 4.271 127.149 122.820 0.097 0.000 2.287 216 A HA 0.411 4.731 4.320 0.000 0.000 0.214 216 A C 0.944 178.662 177.584 0.223 0.000 1.228 216 A CA 0.707 52.828 52.037 0.141 0.000 0.939 216 A CB 0.455 19.508 19.000 0.087 0.000 0.992 216 A HN 0.770 nan 8.150 nan 0.000 0.502 217 T N -5.127 109.508 114.554 0.135 0.000 2.896 217 T HA 0.535 4.886 4.350 0.000 0.000 0.297 217 T C -2.687 172.007 174.700 -0.010 0.000 1.108 217 T CA -1.509 60.655 62.100 0.106 0.000 1.004 217 T CB 1.887 70.807 68.868 0.087 0.000 1.159 217 T HN -0.173 nan 8.240 nan 0.000 0.499 218 P HA -0.068 nan 4.420 nan 0.000 0.216 218 P C 1.708 178.997 177.300 -0.018 0.000 1.153 218 P CA 1.814 64.856 63.100 -0.096 0.000 0.858 218 P CB -0.258 31.378 31.700 -0.106 0.000 0.789 219 A N -0.268 122.560 122.820 0.014 0.000 1.940 219 A HA -0.233 4.087 4.320 0.000 0.000 0.219 219 A C 1.982 179.585 177.584 0.032 0.000 1.176 219 A CA 2.096 54.158 52.037 0.042 0.000 0.631 219 A CB -1.380 17.645 19.000 0.043 0.000 0.814 219 A HN 0.103 nan 8.150 nan 0.000 0.446 220 D N 0.140 120.552 120.400 0.019 0.000 2.097 220 D HA -0.064 4.576 4.640 0.000 0.000 0.195 220 D C 2.290 178.585 176.300 -0.008 0.000 0.989 220 D CA 1.599 55.606 54.000 0.011 0.000 0.827 220 D CB -0.533 40.280 40.800 0.021 0.000 0.966 220 D HN 0.412 nan 8.370 nan 0.000 0.456 221 A N 1.061 123.869 122.820 -0.020 0.000 1.883 221 A HA -0.106 4.214 4.320 0.000 0.000 0.217 221 A C 2.313 179.863 177.584 -0.056 0.000 1.186 221 A CA 2.513 54.519 52.037 -0.050 0.000 0.624 221 A CB -0.784 18.175 19.000 -0.069 0.000 0.822 221 A HN 0.250 nan 8.150 nan 0.000 0.444 222 A N -0.679 122.143 122.820 0.004 0.000 1.930 222 A HA 0.027 4.347 4.320 0.000 0.000 0.217 222 A C 2.119 179.727 177.584 0.041 0.000 1.175 222 A CA 1.634 53.716 52.037 0.075 0.000 0.627 222 A CB -0.590 18.512 19.000 0.170 0.000 0.815 222 A HN 0.745 nan 8.150 nan 0.000 0.443 223 L N -0.892 120.348 121.223 0.030 0.000 2.012 223 L HA -0.172 4.168 4.340 0.000 0.000 0.210 223 L C 2.249 179.086 176.870 -0.054 0.000 1.073 223 L CA 2.119 56.966 54.840 0.013 0.000 0.748 223 L CB -0.508 41.557 42.059 0.010 0.000 0.891 223 L HN 0.278 nan 8.230 nan 0.000 0.431 224 M N -1.222 118.327 119.600 -0.085 0.000 2.159 224 M HA -0.166 4.314 4.480 0.000 0.000 0.263 224 M C 2.156 178.322 176.300 -0.224 0.000 1.063 224 M CA 1.540 56.768 55.300 -0.120 0.000 1.110 224 M CB -1.145 31.395 32.600 -0.100 0.000 1.374 224 M HN 0.305 nan 8.290 nan 0.000 0.411 225 M N -0.532 118.849 119.600 -0.365 0.000 2.132 225 M HA -0.160 4.320 4.480 0.000 0.000 0.263 225 M C 2.136 177.992 176.300 -0.740 0.000 1.065 225 M CA 1.490 56.355 55.300 -0.725 0.000 1.122 225 M CB -1.527 30.355 32.600 -1.196 0.000 1.365 225 M HN 0.264 nan 8.290 nan 0.000 0.411 226 Q N 1.012 120.576 119.800 -0.393 0.000 2.135 226 Q HA -0.057 4.283 4.340 0.000 0.000 0.204 226 Q C 1.728 177.700 176.000 -0.047 0.000 0.981 226 Q CA 1.452 57.230 55.803 -0.042 0.000 0.856 226 Q CB -0.462 28.361 28.738 0.143 0.000 0.902 226 Q HN 0.575 nan 8.270 nan 0.000 0.425 227 L N -1.243 119.931 121.223 -0.081 0.000 2.610 227 L HA 0.173 4.513 4.340 0.000 0.000 0.232 227 L C 1.101 177.931 176.870 -0.067 0.000 1.149 227 L CA 0.529 55.337 54.840 -0.053 0.000 0.872 227 L CB -0.271 41.762 42.059 -0.043 0.000 0.992 227 L HN 0.540 nan 8.230 nan 0.000 0.447 228 G N -0.553 108.176 108.800 -0.118 0.000 2.163 228 G HA2 -0.209 3.751 3.960 0.000 0.000 0.213 228 G HA3 -0.209 3.751 3.960 0.000 0.000 0.213 228 G C 0.407 175.237 174.900 -0.117 0.000 0.991 228 G CA -0.170 44.870 45.100 -0.099 0.000 0.653 228 G HN 0.464 nan 8.290 nan 0.000 0.518 229 A N 0.144 122.865 122.820 -0.165 0.000 2.483 229 A HA 0.490 4.810 4.320 0.000 0.000 0.238 229 A C 1.065 178.500 177.584 -0.249 0.000 1.070 229 A CA 0.920 52.852 52.037 -0.174 0.000 0.770 229 A CB 0.287 19.164 19.000 -0.205 0.000 1.008 229 A HN 0.182 nan 8.150 nan 0.000 0.497 230 D N 0.348 120.610 120.400 -0.230 0.000 2.339 230 D HA 0.342 4.982 4.640 0.000 0.000 0.217 230 D C 0.801 176.657 176.300 -0.740 0.000 1.050 230 D CA 1.585 55.424 54.000 -0.268 0.000 0.856 230 D CB 0.428 41.243 40.800 0.024 0.000 0.922 230 D HN 0.896 nan 8.370 nan 0.000 0.518 231 G N -0.945 107.160 108.800 -1.158 0.000 2.324 231 G HA2 0.302 4.262 3.960 0.000 0.000 0.293 231 G HA3 0.302 4.262 3.960 0.000 0.000 0.293 231 G C -1.948 172.234 174.900 -1.196 0.000 1.297 231 G CA -0.662 43.474 45.100 -1.608 0.000 0.853 231 G HN -0.048 nan 8.290 nan 0.000 0.535 232 V N 0.160 119.656 119.914 -0.696 0.000 2.686 232 V HA 0.636 4.756 4.120 0.000 0.000 0.306 232 V C -1.013 175.073 176.094 -0.014 0.000 1.065 232 V CA -0.634 61.559 62.300 -0.180 0.000 0.894 232 V CB 1.676 33.410 31.823 -0.149 0.000 1.004 232 V HN 0.625 nan 8.190 nan 0.000 0.424 233 F N 3.546 123.600 119.950 0.174 0.000 2.394 233 F HA 0.718 5.246 4.527 0.001 0.000 0.340 233 F C 0.214 176.066 175.800 0.087 0.000 1.105 233 F CA -0.426 57.656 58.000 0.138 0.000 1.124 233 F CB 1.771 40.844 39.000 0.121 0.000 1.145 233 F HN 0.156 nan 8.300 nan 0.000 0.505 234 V N 1.807 121.880 119.914 0.265 0.000 2.962 234 V HA 0.739 4.859 4.120 0.000 0.000 0.313 234 V C 0.242 176.454 176.094 0.198 0.000 1.099 234 V CA -0.889 61.525 62.300 0.189 0.000 0.971 234 V CB 1.816 33.715 31.823 0.127 0.000 1.028 234 V HN 0.901 nan 8.190 nan 0.000 0.430 235 G N 0.662 109.563 108.800 0.168 0.000 2.532 235 G HA2 0.406 4.366 3.960 0.000 0.000 0.291 235 G HA3 0.406 4.366 3.960 0.000 0.000 0.291 235 G C 0.897 175.903 174.900 0.177 0.000 1.349 235 G CA 0.131 45.325 45.100 0.157 0.000 1.038 235 G HN 0.641 nan 8.290 nan 0.000 0.518 236 S N -0.507 115.298 115.700 0.174 0.000 2.469 236 S HA -0.093 4.377 4.470 0.000 0.000 0.238 236 S C 2.448 177.155 174.600 0.177 0.000 0.998 236 S CA 1.171 59.512 58.200 0.235 0.000 0.957 236 S CB -0.373 62.922 63.200 0.159 0.000 0.764 236 S HN 0.813 nan 8.310 nan 0.000 0.514 237 G N 1.694 110.539 108.800 0.074 0.000 2.479 237 G HA2 -0.197 3.763 3.960 0.000 0.000 0.220 237 G HA3 -0.197 3.763 3.960 0.000 0.000 0.220 237 G C 1.233 176.030 174.900 -0.172 0.000 1.115 237 G CA 0.562 45.641 45.100 -0.035 0.000 0.757 237 G HN 0.522 nan 8.290 nan 0.000 0.560 238 I N -0.294 120.201 120.570 -0.126 0.000 2.185 238 I HA -0.226 3.944 4.170 0.000 0.000 0.246 238 I C 2.001 177.824 176.117 -0.489 0.000 1.088 238 I CA 1.221 62.335 61.300 -0.310 0.000 1.347 238 I CB -0.193 37.567 38.000 -0.400 0.000 1.041 238 I HN 0.150 nan 8.210 nan 0.000 0.415 239 F N 0.262 120.207 119.950 -0.008 0.000 2.797 239 F HA 0.066 4.593 4.527 0.000 0.000 0.302 239 F C 2.012 177.788 175.800 -0.040 0.000 1.130 239 F CA 0.342 58.336 58.000 -0.009 0.000 1.387 239 F CB -0.340 38.668 39.000 0.013 0.000 1.107 239 F HN -0.131 nan 8.300 nan 0.000 0.577 240 K N -0.142 120.268 120.400 0.018 0.000 2.365 240 K HA 0.028 4.348 4.320 0.000 0.000 0.197 240 K C 1.221 177.759 176.600 -0.102 0.000 1.042 240 K CA 0.156 56.426 56.287 -0.029 0.000 0.987 240 K CB 0.042 32.516 32.500 -0.044 0.000 0.779 240 K HN 0.079 nan 8.250 nan 0.000 0.484 241 S N 1.356 116.932 115.700 -0.206 0.000 2.566 241 S HA -0.082 4.388 4.470 0.000 0.000 0.280 241 S C 0.513 175.052 174.600 -0.101 0.000 1.343 241 S CA -0.330 57.727 58.200 -0.239 0.000 1.036 241 S CB 0.556 63.517 63.200 -0.397 0.000 0.866 241 S HN 0.092 nan 8.310 nan 0.000 0.526 242 D N 1.435 121.790 120.400 -0.074 0.000 2.219 242 D HA 0.009 4.650 4.640 0.000 0.000 0.205 242 D C 0.367 176.665 176.300 -0.003 0.000 0.970 242 D CA 1.163 55.147 54.000 -0.026 0.000 0.851 242 D CB -0.102 40.688 40.800 -0.017 0.000 0.943 242 D HN 0.480 nan 8.370 nan 0.000 0.488 243 N N -0.811 117.889 118.700 -0.000 0.000 2.727 243 N HA 0.156 4.896 4.740 0.000 0.000 0.252 243 N C -2.286 173.244 175.510 0.034 0.000 1.283 243 N CA -1.752 51.315 53.050 0.028 0.000 0.782 243 N CB 1.495 40.006 38.487 0.040 0.000 1.199 243 N HN -0.255 nan 8.380 nan 0.000 0.520 244 P HA -0.135 nan 4.420 nan 0.000 0.215 244 P C 1.072 178.359 177.300 -0.022 0.000 1.157 244 P CA 1.589 64.651 63.100 -0.063 0.000 0.874 244 P CB 0.347 32.045 31.700 -0.003 0.000 0.790 245 A N -0.029 122.813 122.820 0.038 0.000 1.883 245 A HA -0.276 4.044 4.320 0.000 0.000 0.217 245 A C 2.310 179.913 177.584 0.031 0.000 1.186 245 A CA 2.328 54.391 52.037 0.044 0.000 0.624 245 A CB -1.304 17.729 19.000 0.056 0.000 0.822 245 A HN 0.180 nan 8.150 nan 0.000 0.444 246 K N -1.792 118.635 120.400 0.046 0.000 2.025 246 K HA -0.153 4.167 4.320 0.000 0.000 0.207 246 K C 1.859 178.484 176.600 0.042 0.000 1.049 246 K CA 1.617 57.929 56.287 0.041 0.000 0.933 246 K CB -0.374 32.158 32.500 0.054 0.000 0.714 246 K HN 0.334 nan 8.250 nan 0.000 0.438 247 F N 1.441 121.351 119.950 -0.067 0.000 2.095 247 F HA -0.178 4.349 4.527 0.000 0.000 0.298 247 F C 2.138 177.881 175.800 -0.095 0.000 1.104 247 F CA 1.779 59.729 58.000 -0.082 0.000 1.232 247 F CB -0.590 38.343 39.000 -0.112 0.000 0.987 247 F HN 0.158 nan 8.300 nan 0.000 0.475 248 A N -0.017 122.785 122.820 -0.031 0.000 1.908 248 A HA -0.232 4.088 4.320 0.000 0.000 0.218 248 A C 2.285 179.795 177.584 -0.123 0.000 1.181 248 A CA 1.903 53.879 52.037 -0.103 0.000 0.627 248 A CB -0.746 18.211 19.000 -0.072 0.000 0.818 248 A HN 0.440 nan 8.150 nan 0.000 0.445 249 K N -0.569 119.780 120.400 -0.084 0.000 2.063 249 K HA -0.111 4.209 4.320 0.000 0.000 0.208 249 K C 2.314 178.849 176.600 -0.108 0.000 1.048 249 K CA 1.159 57.405 56.287 -0.069 0.000 0.928 249 K CB -0.311 32.168 32.500 -0.035 0.000 0.713 249 K HN 0.464 nan 8.250 nan 0.000 0.442 250 A N 1.446 124.164 122.820 -0.170 0.000 1.930 250 A HA -0.144 4.176 4.320 0.000 0.000 0.217 250 A C 1.993 179.438 177.584 -0.231 0.000 1.175 250 A CA 1.139 53.059 52.037 -0.196 0.000 0.627 250 A CB -0.388 18.465 19.000 -0.244 0.000 0.815 250 A HN 0.113 nan 8.150 nan 0.000 0.443 251 I N -0.107 120.265 120.570 -0.329 0.000 2.226 251 I HA -0.169 4.001 4.170 0.000 0.000 0.245 251 I C 2.516 178.544 176.117 -0.148 0.000 1.100 251 I CA 1.109 62.255 61.300 -0.257 0.000 1.374 251 I CB -1.428 36.406 38.000 -0.277 0.000 1.057 251 I HN 0.131 nan 8.210 nan 0.000 0.413 252 V N 1.026 120.864 119.914 -0.126 0.000 2.295 252 V HA -0.265 3.855 4.120 0.000 0.000 0.246 252 V C 2.501 178.546 176.094 -0.081 0.000 1.049 252 V CA 1.777 64.022 62.300 -0.092 0.000 1.024 252 V CB -0.634 31.148 31.823 -0.068 0.000 0.648 252 V HN 0.421 nan 8.190 nan 0.000 0.447 253 E N 0.119 120.283 120.200 -0.060 0.000 2.077 253 E HA -0.207 4.143 4.350 0.000 0.000 0.193 253 E C 2.313 178.917 176.600 0.007 0.000 0.989 253 E CA 1.337 57.734 56.400 -0.006 0.000 0.800 253 E CB -0.348 29.365 29.700 0.022 0.000 0.746 253 E HN 0.600 nan 8.360 nan 0.000 0.452 254 A N 0.836 123.644 122.820 -0.019 0.000 1.933 254 A HA -0.167 4.153 4.320 0.000 0.000 0.218 254 A C 2.351 179.953 177.584 0.031 0.000 1.175 254 A CA 1.792 53.835 52.037 0.011 0.000 0.628 254 A CB -0.768 18.219 19.000 -0.020 0.000 0.814 254 A HN 0.175 nan 8.150 nan 0.000 0.444 255 T N -0.218 114.318 114.554 -0.030 0.000 2.746 255 T HA -0.111 4.239 4.350 0.000 0.000 0.267 255 T C 2.010 176.714 174.700 0.007 0.000 1.039 255 T CA 1.958 64.032 62.100 -0.045 0.000 1.142 255 T CB -0.486 68.310 68.868 -0.120 0.000 0.866 255 T HN 0.564 nan 8.240 nan 0.000 0.444 256 T N 0.841 115.336 114.554 -0.098 0.000 2.770 256 T HA -0.067 4.283 4.350 0.000 0.000 0.263 256 T C 0.876 175.376 174.700 -0.333 0.000 1.039 256 T CA 0.899 62.847 62.100 -0.253 0.000 1.142 256 T CB -0.185 68.400 68.868 -0.472 0.000 0.868 256 T HN 0.413 nan 8.240 nan 0.000 0.435 257 H N 1.365 120.424 119.070 -0.018 0.000 2.423 257 H HA 0.229 4.785 4.556 0.000 0.000 0.227 257 H C 0.566 175.802 175.328 -0.153 0.000 1.596 257 H CA -0.859 55.111 56.048 -0.131 0.000 1.207 257 H CB -0.736 28.949 29.762 -0.128 0.000 1.595 257 H HN 0.502 nan 8.280 nan 0.000 0.534 258 F N 0.104 120.018 119.950 -0.060 0.000 2.802 258 F HA 0.041 4.568 4.527 0.000 0.000 0.300 258 F C 1.477 177.209 175.800 -0.113 0.000 1.168 258 F CA 0.505 58.467 58.000 -0.064 0.000 1.433 258 F CB -0.077 38.889 39.000 -0.056 0.000 1.115 258 F HN 0.058 nan 8.300 nan 0.000 0.582 259 T N -4.128 110.109 114.554 -0.528 0.000 3.085 259 T HA 0.106 4.456 4.350 0.000 0.000 0.264 259 T C 0.247 174.307 174.700 -1.066 0.000 1.019 259 T CA -0.302 61.350 62.100 -0.746 0.000 0.910 259 T CB -0.413 68.123 68.868 -0.553 0.000 1.059 259 T HN 0.206 nan 8.240 nan 0.000 0.542 260 D N 1.113 121.137 120.400 -0.627 0.000 2.494 260 D HA 0.160 4.800 4.640 0.000 0.000 0.217 260 D C 0.102 176.200 176.300 -0.337 0.000 1.153 260 D CA -0.572 53.157 54.000 -0.451 0.000 0.954 260 D CB 0.098 40.746 40.800 -0.253 0.000 1.034 260 D HN 0.262 nan 8.370 nan 0.000 0.518 261 Y N 1.876 122.160 120.300 -0.028 0.000 2.293 261 Y HA -0.090 4.460 4.550 0.000 0.000 0.291 261 Y C 2.359 178.248 175.900 -0.019 0.000 1.137 261 Y CA 0.481 58.572 58.100 -0.015 0.000 1.202 261 Y CB -0.103 38.350 38.460 -0.011 0.000 0.990 261 Y HN 0.208 nan 8.280 nan 0.000 0.537 262 K N 0.099 120.542 120.400 0.071 0.000 2.026 262 K HA -0.182 4.138 4.320 0.000 0.000 0.208 262 K C 2.148 178.751 176.600 0.005 0.000 1.048 262 K CA 1.216 57.521 56.287 0.030 0.000 0.929 262 K CB -0.923 31.575 32.500 -0.004 0.000 0.713 262 K HN 0.300 nan 8.250 nan 0.000 0.439 263 L N 1.602 122.807 121.223 -0.030 0.000 1.989 263 L HA -0.159 4.182 4.340 0.000 0.000 0.211 263 L C 2.192 179.061 176.870 -0.002 0.000 1.071 263 L CA 1.525 56.343 54.840 -0.036 0.000 0.749 263 L CB -0.392 41.621 42.059 -0.076 0.000 0.890 263 L HN 0.073 nan 8.230 nan 0.000 0.431 264 I N -0.352 120.232 120.570 0.023 0.000 2.361 264 I HA -0.276 3.894 4.170 0.000 0.000 0.251 264 I C 2.595 178.740 176.117 0.047 0.000 1.133 264 I CA 1.067 62.395 61.300 0.047 0.000 1.413 264 I CB -0.667 37.393 38.000 0.101 0.000 1.073 264 I HN 0.395 nan 8.210 nan 0.000 0.424 265 A N 0.511 123.365 122.820 0.056 0.000 1.883 265 A HA -0.209 4.111 4.320 0.000 0.000 0.217 265 A C 2.267 179.865 177.584 0.024 0.000 1.186 265 A CA 1.604 53.666 52.037 0.041 0.000 0.624 265 A CB -0.420 18.605 19.000 0.041 0.000 0.822 265 A HN 0.329 nan 8.150 nan 0.000 0.444 266 E N 0.212 120.421 120.200 0.014 0.000 2.077 266 E HA -0.138 4.212 4.350 0.000 0.000 0.193 266 E C 2.040 178.644 176.600 0.006 0.000 0.989 266 E CA 1.016 57.420 56.400 0.007 0.000 0.800 266 E CB -0.543 29.156 29.700 -0.002 0.000 0.746 266 E HN 0.694 nan 8.360 nan 0.000 0.452 267 L N 0.906 122.129 121.223 -0.001 0.000 2.191 267 L HA -0.122 4.218 4.340 0.000 0.000 0.212 267 L C 2.135 179.002 176.870 -0.004 0.000 1.103 267 L CA 0.801 55.632 54.840 -0.015 0.000 0.769 267 L CB -0.305 41.733 42.059 -0.035 0.000 0.908 267 L HN -0.033 nan 8.230 nan 0.000 0.438 268 S N -0.952 114.756 115.700 0.014 0.000 2.607 268 S HA 0.014 4.484 4.470 0.000 0.000 0.224 268 S C 0.623 175.249 174.600 0.043 0.000 0.969 268 S CA 0.416 58.634 58.200 0.030 0.000 0.927 268 S CB -0.155 63.064 63.200 0.032 0.000 0.772 268 S HN 0.334 nan 8.310 nan 0.000 0.533 269 K N 2.151 122.573 120.400 0.036 0.000 2.249 269 K HA 0.272 4.592 4.320 0.000 0.000 0.280 269 K C 0.104 176.735 176.600 0.051 0.000 1.033 269 K CA -0.195 56.114 56.287 0.037 0.000 0.946 269 K CB 0.459 32.975 32.500 0.026 0.000 1.005 269 K HN 0.024 nan 8.250 nan 0.000 0.469 270 E N 0.000 120.228 120.200 0.047 0.000 2.725 270 E HA 0.000 4.350 4.350 0.000 0.000 0.291 270 E CA 0.000 56.427 56.400 0.045 0.000 0.976 270 E CB 0.000 29.723 29.700 0.038 0.000 0.812 270 E HN 0.000 nan 8.360 nan 0.000 0.440