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 3feq_1_O DATA FIRST_RESID 2 DATA SEQUENCE TITVLQGGNV LDLERGVLLE HHHVVIDGER IVEVTDRPVD LPNAQAIDVR DATA SEQUENCE GKTVMPGFID CHVHVLASNA NLGVNATQPN ILAAIRSLPI LDAMLSRGFT DATA SEQUENCE SVRDAGGADW SLMQAVETGL VSGPRIFPSG KALSQTGGHG DFRPRXXXXX DATA SEQUENCE XXSCCFRTGA IARVVDGVEG VRLAVREEIQ KGATQIKIMA SGGVASPTDP DATA SEQUENCE IANTQYSEDE IRAIVDEAEA ANTYVMAHAY TGRAIARAVR CGVRTIEHGN DATA SEQUENCE LVDEAAAKLM HEHGAFVVPT LVTYDALAKH GAEFGMPPES VAKVASVQQK DATA SEQUENCE GRESLEIYAN AGVKMGFGSD LLGEMHAFQS GEFRIRAEVL GNLEALRSAT DATA SEQUENCE TVAAEIVNMQ GQLGVIAVGA IADLVVLDGN PLEDIGVVAD EGARVEYVLQ DATA SEQUENCE RGTLVKRQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.693 174.700 -0.012 0.000 1.109 2 T CA 0.000 62.094 62.100 -0.011 0.000 1.349 2 T CB 0.000 68.861 68.868 -0.011 0.000 0.612 3 I N -0.375 120.187 120.570 -0.014 0.000 2.908 3 I HA 0.681 4.851 4.170 0.001 0.000 0.300 3 I C -1.836 174.271 176.117 -0.017 0.000 1.385 3 I CA -0.200 61.092 61.300 -0.014 0.000 1.004 3 I CB 2.305 40.298 38.000 -0.011 0.000 1.309 3 I HN 1.008 nan 8.210 nan 0.000 0.449 4 T N 5.001 119.543 114.554 -0.019 0.000 2.916 4 T HA 0.640 4.990 4.350 0.001 0.000 0.305 4 T C -1.544 173.143 174.700 -0.021 0.000 1.119 4 T CA -0.500 61.584 62.100 -0.027 0.000 1.008 4 T CB 2.182 71.026 68.868 -0.040 0.000 1.129 4 T HN 0.323 nan 8.240 nan 0.000 0.480 5 V N 3.553 123.454 119.914 -0.022 0.000 2.482 5 V HA 0.368 4.488 4.120 0.001 0.000 0.295 5 V C -0.994 175.081 176.094 -0.031 0.000 1.026 5 V CA -0.942 61.358 62.300 -0.000 0.000 0.856 5 V CB 1.679 33.527 31.823 0.042 0.000 1.001 5 V HN 0.649 nan 8.190 nan 0.000 0.424 6 L N 5.990 127.185 121.223 -0.046 0.000 2.325 6 L HA 0.395 4.736 4.340 0.001 0.000 0.284 6 L C 0.484 177.299 176.870 -0.093 0.000 1.089 6 L CA 0.364 55.149 54.840 -0.092 0.000 0.836 6 L CB 0.601 42.599 42.059 -0.102 0.000 1.184 6 L HN 0.808 nan 8.230 nan 0.000 0.444 7 Q N 1.086 120.801 119.800 -0.143 0.000 2.256 7 Q HA 0.608 4.949 4.340 0.001 0.000 0.257 7 Q C 0.676 176.415 176.000 -0.434 0.000 0.936 7 Q CA -0.435 55.169 55.803 -0.332 0.000 0.903 7 Q CB 1.595 30.264 28.738 -0.115 0.000 1.263 7 Q HN 0.763 nan 8.270 nan 0.000 0.440 8 G N 1.763 110.106 108.800 -0.761 0.000 2.198 8 G HA2 -0.247 3.713 3.960 0.001 0.000 0.260 8 G HA3 -0.247 3.713 3.960 0.001 0.000 0.260 8 G C 0.301 175.029 174.900 -0.286 0.000 1.025 8 G CA -0.064 44.815 45.100 -0.369 0.000 0.769 8 G HN 0.994 nan 8.290 nan 0.000 0.507 9 G N -0.738 107.926 108.800 -0.228 0.000 2.504 9 G HA2 0.513 4.473 3.960 0.001 0.000 0.288 9 G HA3 0.513 4.473 3.960 0.001 0.000 0.288 9 G C -0.061 174.761 174.900 -0.129 0.000 1.182 9 G CA -0.552 44.453 45.100 -0.158 0.000 0.894 9 G HN 0.471 nan 8.290 nan 0.000 0.521 10 N N 0.186 118.814 118.700 -0.120 0.000 2.645 10 N HA 0.310 5.050 4.740 0.001 0.000 0.233 10 N C -0.491 174.974 175.510 -0.074 0.000 1.058 10 N CA -0.523 52.474 53.050 -0.090 0.000 0.942 10 N CB 2.048 40.478 38.487 -0.095 0.000 1.210 10 N HN 0.183 nan 8.380 nan 0.000 0.512 11 V N 2.983 122.849 119.914 -0.081 0.000 2.479 11 V HA 0.004 4.124 4.120 0.001 0.000 0.281 11 V C 0.612 176.648 176.094 -0.097 0.000 1.031 11 V CA -0.342 61.907 62.300 -0.086 0.000 1.038 11 V CB 0.601 32.370 31.823 -0.090 0.000 0.981 11 V HN 0.635 nan 8.190 nan 0.000 0.478 12 L N 5.581 126.766 121.223 -0.064 0.000 2.369 12 L HA 0.262 4.602 4.340 0.001 0.000 0.279 12 L C 0.354 177.196 176.870 -0.046 0.000 1.108 12 L CA 0.183 54.993 54.840 -0.050 0.000 0.852 12 L CB 0.452 42.493 42.059 -0.029 0.000 1.169 12 L HN 0.686 nan 8.230 nan 0.000 0.452 13 D N 4.543 124.912 120.400 -0.052 0.000 2.233 13 D HA 0.170 4.810 4.640 0.001 0.000 0.240 13 D C 0.579 176.870 176.300 -0.015 0.000 1.074 13 D CA -0.383 53.596 54.000 -0.036 0.000 0.838 13 D CB 1.855 42.626 40.800 -0.050 0.000 1.124 13 D HN 0.498 nan 8.370 nan 0.000 0.475 14 L N 3.174 124.396 121.223 -0.000 0.000 2.298 14 L HA -0.018 4.323 4.340 0.001 0.000 0.209 14 L C 2.362 179.242 176.870 0.017 0.000 1.084 14 L CA 0.328 55.176 54.840 0.014 0.000 0.816 14 L CB 0.023 42.099 42.059 0.028 0.000 0.967 14 L HN 0.496 nan 8.230 nan 0.000 0.460 15 E N 0.271 120.480 120.200 0.015 0.000 2.358 15 E HA -0.154 4.196 4.350 0.001 0.000 0.195 15 E C 1.764 178.371 176.600 0.011 0.000 1.010 15 E CA 0.742 57.152 56.400 0.017 0.000 0.856 15 E CB 0.068 29.779 29.700 0.017 0.000 0.795 15 E HN 0.442 nan 8.360 nan 0.000 0.504 16 R N -0.108 120.395 120.500 0.005 0.000 2.195 16 R HA 0.185 4.525 4.340 0.001 0.000 0.197 16 R C 0.977 177.277 176.300 0.001 0.000 0.990 16 R CA 0.677 56.778 56.100 0.002 0.000 1.048 16 R CB 0.613 30.911 30.300 -0.004 0.000 0.997 16 R HN 0.268 nan 8.270 nan 0.000 0.502 17 G N 1.119 109.919 108.800 -0.001 0.000 2.248 17 G HA2 -0.192 3.768 3.960 0.001 0.000 0.252 17 G HA3 -0.192 3.768 3.960 0.001 0.000 0.252 17 G C -0.261 174.635 174.900 -0.006 0.000 1.085 17 G CA 0.116 45.216 45.100 0.001 0.000 0.845 17 G HN 0.249 nan 8.290 nan 0.000 0.494 18 V N -2.791 117.113 119.914 -0.016 0.000 3.049 18 V HA 0.808 4.929 4.120 0.001 0.000 0.309 18 V C 0.626 176.696 176.094 -0.040 0.000 1.148 18 V CA -1.734 60.552 62.300 -0.023 0.000 0.990 18 V CB 2.007 33.818 31.823 -0.019 0.000 1.039 18 V HN 0.329 nan 8.190 nan 0.000 0.430 19 L N 2.901 124.100 121.223 -0.039 0.000 2.439 19 L HA 0.461 4.802 4.340 0.001 0.000 0.269 19 L C -0.523 176.300 176.870 -0.077 0.000 1.179 19 L CA -0.283 54.523 54.840 -0.057 0.000 0.828 19 L CB 0.826 42.861 42.059 -0.042 0.000 1.106 19 L HN 0.538 nan 8.230 nan 0.000 0.467 20 L N 3.558 124.696 121.223 -0.141 0.000 2.324 20 L HA 0.314 4.654 4.340 0.001 0.000 0.274 20 L C 0.025 176.870 176.870 -0.041 0.000 1.012 20 L CA -0.765 53.941 54.840 -0.223 0.000 0.859 20 L CB 1.040 42.678 42.059 -0.702 0.000 1.224 20 L HN 0.593 nan 8.230 nan 0.000 0.429 21 E N 2.998 123.267 120.200 0.115 0.000 2.383 21 E HA 0.064 4.414 4.350 0.001 0.000 0.264 21 E C 0.060 176.833 176.600 0.290 0.000 1.050 21 E CA -0.543 55.931 56.400 0.123 0.000 0.896 21 E CB 0.393 30.166 29.700 0.121 0.000 0.982 21 E HN 0.547 nan 8.360 nan 0.000 0.424 22 H N 0.318 119.455 119.070 0.113 0.000 2.655 22 H HA -0.167 4.390 4.556 0.001 0.000 0.313 22 H C -0.713 174.671 175.328 0.093 0.000 1.141 22 H CA 1.022 57.104 56.048 0.057 0.000 1.138 22 H CB -1.906 27.877 29.762 0.035 0.000 1.446 22 H HN 0.497 nan 8.280 nan 0.000 0.415 23 H N 0.395 119.500 119.070 0.058 0.000 2.527 23 H HA 0.266 4.823 4.556 0.001 0.000 0.321 23 H C 0.909 176.266 175.328 0.048 0.000 1.087 23 H CA -0.219 55.888 56.048 0.098 0.000 1.337 23 H CB 0.661 30.455 29.762 0.053 0.000 1.440 23 H HN 0.322 nan 8.280 nan 0.000 0.490 24 H N 1.222 120.333 119.070 0.069 0.000 2.547 24 H HA 0.351 4.907 4.556 0.001 0.000 0.362 24 H C -0.302 175.050 175.328 0.040 0.000 1.181 24 H CA -0.602 55.466 56.048 0.034 0.000 1.376 24 H CB 2.120 31.885 29.762 0.005 0.000 1.488 24 H HN 0.302 nan 8.280 nan 0.000 0.583 25 V N 2.597 122.584 119.914 0.121 0.000 2.577 25 V HA 0.300 4.420 4.120 0.001 0.000 0.303 25 V C -1.021 175.099 176.094 0.044 0.000 1.042 25 V CA -0.605 61.737 62.300 0.069 0.000 0.872 25 V CB 1.487 33.328 31.823 0.030 0.000 0.998 25 V HN 0.443 nan 8.190 nan 0.000 0.423 26 V N 7.905 127.840 119.914 0.035 0.000 2.347 26 V HA 0.538 4.658 4.120 0.001 0.000 0.280 26 V C -0.136 175.960 176.094 0.004 0.000 1.021 26 V CA -0.587 61.723 62.300 0.018 0.000 0.847 26 V CB 1.263 33.094 31.823 0.014 0.000 0.990 26 V HN 0.707 nan 8.190 nan 0.000 0.444 27 I N 3.669 124.236 120.570 -0.006 0.000 2.336 27 I HA 0.472 4.643 4.170 0.001 0.000 0.292 27 I C -0.341 175.770 176.117 -0.011 0.000 0.991 27 I CA -0.243 61.050 61.300 -0.012 0.000 1.227 27 I CB 1.363 39.349 38.000 -0.022 0.000 1.366 27 I HN 0.639 nan 8.210 nan 0.000 0.466 28 D N 4.013 124.408 120.400 -0.009 0.000 2.502 28 D HA 0.585 5.225 4.640 0.001 0.000 0.249 28 D C 0.706 177.000 176.300 -0.009 0.000 1.092 28 D CA 0.574 54.569 54.000 -0.009 0.000 0.839 28 D CB 1.723 42.520 40.800 -0.007 0.000 1.264 28 D HN 0.821 nan 8.370 nan 0.000 0.511 29 G N 3.966 112.759 108.800 -0.011 0.000 2.602 29 G HA2 -0.355 3.605 3.960 0.001 0.000 0.310 29 G HA3 -0.355 3.605 3.960 0.001 0.000 0.310 29 G C 0.745 175.637 174.900 -0.014 0.000 1.183 29 G CA 0.595 45.688 45.100 -0.011 0.000 0.979 29 G HN 0.587 nan 8.290 nan 0.000 0.545 30 E N 0.918 121.111 120.200 -0.012 0.000 2.498 30 E HA 0.195 4.545 4.350 0.001 0.000 0.203 30 E C 1.032 177.625 176.600 -0.011 0.000 1.013 30 E CA -0.178 56.214 56.400 -0.014 0.000 0.927 30 E CB 0.544 30.236 29.700 -0.013 0.000 1.012 30 E HN 0.349 nan 8.360 nan 0.000 0.482 31 R N 0.832 121.327 120.500 -0.008 0.000 2.732 31 R HA 0.477 4.817 4.340 0.001 0.000 0.278 31 R C -0.245 176.052 176.300 -0.004 0.000 0.976 31 R CA -0.792 55.305 56.100 -0.004 0.000 0.963 31 R CB 1.892 32.192 30.300 0.000 0.000 1.150 31 R HN -0.035 nan 8.270 nan 0.000 0.478 32 I N 2.448 123.017 120.570 -0.002 0.000 2.337 32 I HA 0.011 4.181 4.170 0.001 0.000 0.291 32 I C 1.238 177.358 176.117 0.005 0.000 1.046 32 I CA -0.123 61.177 61.300 0.001 0.000 1.324 32 I CB 1.302 39.303 38.000 0.002 0.000 1.409 32 I HN 0.422 nan 8.210 nan 0.000 0.494 33 V N 4.127 124.044 119.914 0.005 0.000 2.949 33 V HA 0.167 4.287 4.120 0.001 0.000 0.245 33 V C 0.657 176.757 176.094 0.010 0.000 1.086 33 V CA 0.666 62.970 62.300 0.006 0.000 1.097 33 V CB -0.324 31.500 31.823 0.002 0.000 0.762 33 V HN 0.713 nan 8.190 nan 0.000 0.470 34 E N -0.362 119.847 120.200 0.016 0.000 2.321 34 E HA 0.561 4.912 4.350 0.001 0.000 0.278 34 E C -1.946 174.680 176.600 0.042 0.000 0.902 34 E CA -0.300 56.114 56.400 0.024 0.000 0.758 34 E CB 3.184 32.893 29.700 0.014 0.000 1.213 34 E HN 0.037 nan 8.360 nan 0.000 0.426 35 V N 2.569 122.518 119.914 0.059 0.000 2.407 35 V HA 0.582 4.702 4.120 0.001 0.000 0.291 35 V C -0.224 175.956 176.094 0.144 0.000 1.018 35 V CA -0.415 61.946 62.300 0.102 0.000 0.842 35 V CB 1.581 33.458 31.823 0.091 0.000 0.996 35 V HN 0.705 nan 8.190 nan 0.000 0.426 36 T N 1.685 116.329 114.554 0.150 0.000 2.853 36 T HA 0.360 4.711 4.350 0.001 0.000 0.311 36 T C -0.711 173.929 174.700 -0.101 0.000 1.307 36 T CA -0.336 61.792 62.100 0.047 0.000 1.019 36 T CB 1.993 70.854 68.868 -0.012 0.000 1.264 36 T HN 0.787 nan 8.240 nan 0.000 0.497 37 D N 1.235 121.415 120.400 -0.366 0.000 2.388 37 D HA 0.156 4.796 4.640 0.001 0.000 0.221 37 D C 0.498 176.708 176.300 -0.150 0.000 1.133 37 D CA -0.495 53.307 54.000 -0.330 0.000 0.831 37 D CB 0.084 40.528 40.800 -0.594 0.000 0.962 37 D HN 0.081 nan 8.370 nan 0.000 0.502 38 R N 2.199 122.605 120.500 -0.157 0.000 2.698 38 R HA 0.173 4.514 4.340 0.001 0.000 0.266 38 R C -2.116 174.015 176.300 -0.282 0.000 1.026 38 R CA -1.791 54.207 56.100 -0.171 0.000 1.102 38 R CB -0.680 29.529 30.300 -0.152 0.000 0.978 38 R HN 0.164 nan 8.270 nan 0.000 0.436 39 P HA -0.020 nan 4.420 nan 0.000 0.261 39 P C -0.224 176.928 177.300 -0.248 0.000 1.203 39 P CA 0.176 63.142 63.100 -0.223 0.000 0.767 39 P CB 0.637 32.274 31.700 -0.106 0.000 0.785 40 V N 3.283 122.992 119.914 -0.343 0.000 2.732 40 V HA 0.192 4.312 4.120 0.001 0.000 0.310 40 V C 0.306 176.326 176.094 -0.124 0.000 1.053 40 V CA -0.405 61.752 62.300 -0.239 0.000 0.957 40 V CB 1.775 33.425 31.823 -0.288 0.000 1.018 40 V HN 0.364 nan 8.190 nan 0.000 0.452 41 D N 3.886 124.236 120.400 -0.082 0.000 2.741 41 D HA 0.250 4.891 4.640 0.001 0.000 0.233 41 D C -0.023 176.256 176.300 -0.034 0.000 1.160 41 D CA -0.246 53.723 54.000 -0.052 0.000 1.003 41 D CB -0.324 40.450 40.800 -0.044 0.000 1.064 41 D HN 0.456 nan 8.370 nan 0.000 0.503 42 L N 0.311 121.518 121.223 -0.028 0.000 2.312 42 L HA 0.548 4.888 4.340 0.001 0.000 0.287 42 L C -1.622 175.241 176.870 -0.012 0.000 1.091 42 L CA -1.049 53.782 54.840 -0.015 0.000 0.846 42 L CB 0.641 42.698 42.059 -0.003 0.000 1.219 42 L HN -0.040 nan 8.230 nan 0.000 0.439 43 P HA 0.102 nan 4.420 nan 0.000 0.212 43 P C 0.210 177.505 177.300 -0.008 0.000 1.171 43 P CA 0.726 63.820 63.100 -0.010 0.000 0.892 43 P CB 0.263 31.956 31.700 -0.011 0.000 0.769 44 N N -0.772 117.922 118.700 -0.009 0.000 2.401 44 N HA 0.415 5.155 4.740 0.001 0.000 0.264 44 N C -0.715 174.790 175.510 -0.010 0.000 1.238 44 N CA -0.217 52.828 53.050 -0.009 0.000 0.889 44 N CB 0.427 38.909 38.487 -0.008 0.000 1.196 44 N HN 0.135 nan 8.380 nan 0.000 0.511 45 A N 0.326 123.140 122.820 -0.009 0.000 2.309 45 A HA 0.356 4.677 4.320 0.001 0.000 0.298 45 A C 0.125 177.700 177.584 -0.014 0.000 1.165 45 A CA -0.384 51.647 52.037 -0.011 0.000 0.821 45 A CB 0.497 19.493 19.000 -0.008 0.000 1.102 45 A HN 0.221 nan 8.150 nan 0.000 0.500 46 Q N 1.378 121.166 119.800 -0.021 0.000 2.337 46 Q HA 0.379 4.720 4.340 0.001 0.000 0.255 46 Q C 0.266 176.243 176.000 -0.037 0.000 1.205 46 Q CA 0.512 56.298 55.803 -0.029 0.000 0.902 46 Q CB 0.263 28.979 28.738 -0.036 0.000 1.433 46 Q HN 0.785 nan 8.270 nan 0.000 0.471 47 A N 4.567 127.370 122.820 -0.029 0.000 2.451 47 A HA 0.375 4.695 4.320 0.001 0.000 0.266 47 A C -0.418 177.125 177.584 -0.068 0.000 1.119 47 A CA -0.234 51.783 52.037 -0.033 0.000 0.786 47 A CB 0.020 19.014 19.000 -0.010 0.000 1.061 47 A HN 0.765 nan 8.150 nan 0.000 0.503 48 I N 2.597 123.099 120.570 -0.113 0.000 2.362 48 I HA 0.190 4.360 4.170 0.001 0.000 0.289 48 I C -0.027 175.990 176.117 -0.167 0.000 0.994 48 I CA -0.401 60.785 61.300 -0.191 0.000 1.158 48 I CB 1.746 39.528 38.000 -0.363 0.000 1.315 48 I HN 0.605 nan 8.210 nan 0.000 0.451 49 D N 6.472 126.804 120.400 -0.113 0.000 2.336 49 D HA 0.172 4.812 4.640 0.001 0.000 0.249 49 D C -0.186 176.075 176.300 -0.064 0.000 1.213 49 D CA -0.034 53.924 54.000 -0.069 0.000 0.870 49 D CB 1.478 42.265 40.800 -0.022 0.000 1.076 49 D HN 0.256 nan 8.370 nan 0.000 0.483 50 V N 5.550 125.409 119.914 -0.091 0.000 2.843 50 V HA 0.078 4.198 4.120 0.001 0.000 0.366 50 V C 0.716 176.758 176.094 -0.086 0.000 1.283 50 V CA -0.751 61.505 62.300 -0.073 0.000 1.303 50 V CB -0.312 31.450 31.823 -0.102 0.000 1.418 50 V HN 0.458 nan 8.190 nan 0.000 0.598 51 R N 1.849 122.311 120.500 -0.063 0.000 2.489 51 R HA 0.242 4.583 4.340 0.001 0.000 0.287 51 R C 0.847 177.100 176.300 -0.078 0.000 1.053 51 R CA 0.887 56.942 56.100 -0.074 0.000 1.036 51 R CB 0.007 30.305 30.300 -0.004 0.000 0.966 51 R HN 0.761 nan 8.270 nan 0.000 0.432 52 G N 2.690 111.401 108.800 -0.148 0.000 2.341 52 G HA2 -0.338 3.622 3.960 0.001 0.000 0.292 52 G HA3 -0.338 3.622 3.960 0.001 0.000 0.292 52 G C -0.481 174.376 174.900 -0.072 0.000 1.021 52 G CA 1.041 46.076 45.100 -0.108 0.000 0.905 52 G HN 0.693 nan 8.290 nan 0.000 0.508 53 K N -0.465 119.888 120.400 -0.079 0.000 2.426 53 K HA 0.506 4.827 4.320 0.001 0.000 0.251 53 K C -0.089 176.478 176.600 -0.056 0.000 0.941 53 K CA -0.709 55.551 56.287 -0.046 0.000 0.808 53 K CB 1.540 34.034 32.500 -0.011 0.000 1.265 53 K HN 0.047 nan 8.250 nan 0.000 0.432 54 T N 1.457 115.986 114.554 -0.042 0.000 2.779 54 T HA 0.107 4.458 4.350 0.001 0.000 0.296 54 T C -0.534 174.142 174.700 -0.039 0.000 0.938 54 T CA -0.407 61.667 62.100 -0.045 0.000 1.119 54 T CB 0.691 69.536 68.868 -0.039 0.000 0.891 54 T HN 0.273 nan 8.240 nan 0.000 0.526 55 V N 7.313 127.198 119.914 -0.049 0.000 2.347 55 V HA 0.757 4.878 4.120 0.001 0.000 0.280 55 V C -0.432 175.632 176.094 -0.049 0.000 1.021 55 V CA -0.786 61.484 62.300 -0.050 0.000 0.847 55 V CB 0.495 32.286 31.823 -0.054 0.000 0.990 55 V HN 0.945 nan 8.190 nan 0.000 0.444 56 M N 6.416 125.983 119.600 -0.054 0.000 2.719 56 M HA 0.844 5.324 4.480 0.001 0.000 0.291 56 M C -2.960 173.295 176.300 -0.076 0.000 1.264 56 M CA -2.286 52.989 55.300 -0.041 0.000 0.811 56 M CB 2.112 34.713 32.600 0.001 0.000 1.756 56 M HN 0.264 nan 8.290 nan 0.000 0.464 57 P HA 0.239 nan 4.420 nan 0.000 0.275 57 P C -0.070 177.120 177.300 -0.183 0.000 1.228 57 P CA 0.035 63.091 63.100 -0.075 0.000 0.786 57 P CB 0.341 32.034 31.700 -0.011 0.000 0.927 58 G N 2.049 110.704 108.800 -0.241 0.000 2.414 58 G HA2 0.210 4.171 3.960 0.001 0.000 0.236 58 G HA3 0.210 4.171 3.960 0.001 0.000 0.236 58 G C -0.529 174.202 174.900 -0.281 0.000 1.293 58 G CA -0.245 44.602 45.100 -0.421 0.000 0.869 58 G HN 0.217 nan 8.290 nan 0.000 0.556 59 F N 0.331 120.185 119.950 -0.161 0.000 2.410 59 F HA 0.442 4.970 4.527 0.001 0.000 0.334 59 F C 0.836 176.657 175.800 0.036 0.000 1.134 59 F CA -1.019 56.876 58.000 -0.175 0.000 1.227 59 F CB 0.699 39.347 39.000 -0.586 0.000 1.194 59 F HN 0.163 nan 8.300 nan 0.000 0.571 60 I N 1.933 122.689 120.570 0.309 0.000 2.382 60 I HA 0.187 4.358 4.170 0.001 0.000 0.286 60 I C -0.674 175.658 176.117 0.359 0.000 1.002 60 I CA -0.623 60.864 61.300 0.312 0.000 1.135 60 I CB 1.367 39.491 38.000 0.207 0.000 1.288 60 I HN 0.419 nan 8.210 nan 0.000 0.448 61 D N 5.336 125.967 120.400 0.385 0.000 2.317 61 D HA 0.209 4.850 4.640 0.001 0.000 0.234 61 D C 0.444 176.864 176.300 0.200 0.000 1.112 61 D CA -0.354 53.830 54.000 0.306 0.000 0.840 61 D CB 1.533 42.349 40.800 0.026 0.000 1.078 61 D HN 0.561 nan 8.370 nan 0.000 0.486 62 C N 2.563 121.984 119.300 0.202 0.000 2.562 62 C HA 0.063 4.524 4.460 0.001 0.000 0.266 62 C C 0.931 175.977 174.990 0.092 0.000 1.382 62 C CA 0.025 59.112 59.018 0.115 0.000 1.742 62 C CB -1.612 26.176 27.740 0.080 0.000 1.812 62 C HN 0.611 nan 8.230 nan 0.000 0.559 63 H N -0.257 118.801 119.070 -0.019 0.000 3.059 63 H HA 0.484 5.040 4.556 0.001 0.000 0.302 63 H C -0.815 174.465 175.328 -0.080 0.000 1.264 63 H CA -0.172 55.829 56.048 -0.078 0.000 1.615 63 H CB 0.501 30.200 29.762 -0.105 0.000 1.795 63 H HN 0.087 nan 8.280 nan 0.000 0.556 64 V N 0.809 120.632 119.914 -0.151 0.000 3.102 64 V HA 0.540 4.661 4.120 0.001 0.000 0.312 64 V C -0.527 175.391 176.094 -0.293 0.000 1.135 64 V CA -0.870 61.387 62.300 -0.072 0.000 1.022 64 V CB 2.503 34.296 31.823 -0.050 0.000 1.056 64 V HN 0.716 nan 8.190 nan 0.000 0.436 65 H N 1.407 120.547 119.070 0.117 0.000 2.530 65 H HA 0.370 4.926 4.556 0.001 0.000 0.246 65 H C 0.711 176.114 175.328 0.125 0.000 1.346 65 H CA -0.239 55.864 56.048 0.091 0.000 1.424 65 H CB 1.786 31.607 29.762 0.097 0.000 1.445 65 H HN 0.540 nan 8.280 nan 0.000 0.511 66 V N 2.225 122.196 119.914 0.096 0.000 2.660 66 V HA -0.248 3.873 4.120 0.001 0.000 0.257 66 V C 1.933 178.079 176.094 0.087 0.000 1.088 66 V CA 1.691 64.013 62.300 0.037 0.000 1.106 66 V CB -0.207 31.600 31.823 -0.027 0.000 0.686 66 V HN 0.533 nan 8.190 nan 0.000 0.481 67 L N -0.282 121.006 121.223 0.108 0.000 2.640 67 L HA 0.372 4.712 4.340 0.001 0.000 0.230 67 L C 1.331 178.246 176.870 0.075 0.000 1.123 67 L CA 0.097 54.984 54.840 0.077 0.000 0.900 67 L CB -0.029 42.062 42.059 0.054 0.000 1.146 67 L HN 0.197 nan 8.230 nan 0.000 0.484 68 A N 0.010 122.903 122.820 0.121 0.000 2.915 68 A HA 0.233 4.553 4.320 0.001 0.000 0.292 68 A C 1.419 179.002 177.584 -0.001 0.000 1.632 68 A CA 0.309 52.362 52.037 0.026 0.000 1.337 68 A CB -0.270 18.722 19.000 -0.013 0.000 1.111 68 A HN 0.361 nan 8.150 nan 0.000 0.569 69 S N 1.203 116.896 115.700 -0.013 0.000 2.528 69 S HA 0.054 4.525 4.470 0.001 0.000 0.219 69 S C 0.422 174.973 174.600 -0.082 0.000 0.985 69 S CA 0.271 58.458 58.200 -0.023 0.000 0.914 69 S CB -0.499 62.693 63.200 -0.013 0.000 0.776 69 S HN 0.926 nan 8.310 nan 0.000 0.526 70 N N -1.396 117.243 118.700 -0.102 0.000 2.494 70 N HA 0.667 5.407 4.740 0.001 0.000 0.270 70 N C 0.387 175.822 175.510 -0.126 0.000 1.285 70 N CA -0.386 52.591 53.050 -0.123 0.000 0.812 70 N CB 0.928 39.357 38.487 -0.096 0.000 1.557 70 N HN -0.063 nan 8.380 nan 0.000 0.487 71 A N 0.382 123.142 122.820 -0.100 0.000 2.015 71 A HA -0.065 4.255 4.320 0.001 0.000 0.219 71 A C 0.872 178.403 177.584 -0.088 0.000 1.163 71 A CA 0.846 52.840 52.037 -0.072 0.000 0.646 71 A CB -0.729 18.283 19.000 0.019 0.000 0.806 71 A HN 0.720 nan 8.150 nan 0.000 0.448 72 N N 1.079 119.723 118.700 -0.095 0.000 2.415 72 N HA 0.215 4.955 4.740 0.001 0.000 0.250 72 N C 0.655 176.013 175.510 -0.252 0.000 1.127 72 N CA -0.025 52.943 53.050 -0.138 0.000 0.945 72 N CB 0.376 38.807 38.487 -0.094 0.000 1.196 72 N HN 0.361 nan 8.380 nan 0.000 0.499 73 L N 2.271 123.259 121.223 -0.392 0.000 2.191 73 L HA -0.065 4.275 4.340 0.001 0.000 0.212 73 L C 2.254 178.607 176.870 -0.861 0.000 1.103 73 L CA 1.099 55.559 54.840 -0.634 0.000 0.769 73 L CB -0.345 41.224 42.059 -0.816 0.000 0.908 73 L HN 0.552 nan 8.230 nan 0.000 0.438 74 G N -0.558 107.756 108.800 -0.809 0.000 2.446 74 G HA2 -0.244 3.717 3.960 0.001 0.000 0.217 74 G HA3 -0.244 3.717 3.960 0.001 0.000 0.217 74 G C 1.593 176.344 174.900 -0.248 0.000 1.168 74 G CA 0.945 45.748 45.100 -0.494 0.000 0.771 74 G HN 0.209 nan 8.290 nan 0.000 0.551 75 V N 0.686 120.484 119.914 -0.192 0.000 2.871 75 V HA -0.034 4.087 4.120 0.001 0.000 0.256 75 V C 2.431 178.459 176.094 -0.109 0.000 1.082 75 V CA 1.759 63.992 62.300 -0.111 0.000 1.105 75 V CB -0.298 31.479 31.823 -0.076 0.000 0.713 75 V HN 0.435 nan 8.190 nan 0.000 0.473 76 N N 0.477 119.084 118.700 -0.155 0.000 2.166 76 N HA -0.130 4.610 4.740 0.001 0.000 0.186 76 N C 1.744 177.199 175.510 -0.091 0.000 1.019 76 N CA 1.599 54.574 53.050 -0.125 0.000 0.856 76 N CB -0.240 38.149 38.487 -0.163 0.000 0.993 76 N HN 0.492 nan 8.380 nan 0.000 0.426 77 A N -0.857 121.895 122.820 -0.113 0.000 2.014 77 A HA -0.062 4.258 4.320 0.001 0.000 0.218 77 A C 2.071 179.652 177.584 -0.006 0.000 1.163 77 A CA 1.766 53.781 52.037 -0.037 0.000 0.652 77 A CB -0.806 18.191 19.000 -0.007 0.000 0.808 77 A HN 0.517 nan 8.150 nan 0.000 0.449 78 T N -1.307 113.233 114.554 -0.024 0.000 3.107 78 T HA 0.127 4.477 4.350 0.001 0.000 0.249 78 T C 0.847 175.542 174.700 -0.008 0.000 1.096 78 T CA 0.207 62.303 62.100 -0.006 0.000 1.012 78 T CB -0.480 68.383 68.868 -0.009 0.000 0.977 78 T HN 0.689 nan 8.240 nan 0.000 0.527 79 Q N 1.805 121.595 119.800 -0.017 0.000 2.392 79 Q HA 0.337 4.677 4.340 0.001 0.000 0.262 79 Q C -2.634 173.365 176.000 -0.001 0.000 1.003 79 Q CA -1.907 53.888 55.803 -0.013 0.000 0.888 79 Q CB -0.116 28.610 28.738 -0.021 0.000 1.260 79 Q HN 0.106 nan 8.270 nan 0.000 0.435 80 P HA -0.003 nan 4.420 nan 0.000 0.269 80 P C -0.181 177.124 177.300 0.010 0.000 1.217 80 P CA -0.280 62.823 63.100 0.006 0.000 0.783 80 P CB 0.556 32.258 31.700 0.003 0.000 0.898 81 N N 1.159 119.868 118.700 0.015 0.000 2.062 81 N HA -0.123 4.618 4.740 0.001 0.000 0.191 81 N C 1.572 177.092 175.510 0.016 0.000 1.042 81 N CA 0.871 53.934 53.050 0.022 0.000 0.845 81 N CB -0.931 37.573 38.487 0.028 0.000 1.024 81 N HN 0.431 nan 8.380 nan 0.000 0.424 82 I N 0.944 121.522 120.570 0.012 0.000 2.264 82 I HA -0.190 3.980 4.170 0.001 0.000 0.248 82 I C 1.702 177.821 176.117 0.003 0.000 1.111 82 I CA 1.213 62.518 61.300 0.008 0.000 1.382 82 I CB -0.562 37.441 38.000 0.006 0.000 1.060 82 I HN 0.115 nan 8.210 nan 0.000 0.418 83 L N 1.046 122.270 121.223 0.001 0.000 2.141 83 L HA -0.143 4.197 4.340 0.001 0.000 0.209 83 L C 2.864 179.732 176.870 -0.004 0.000 1.094 83 L CA 1.245 56.083 54.840 -0.003 0.000 0.763 83 L CB -0.537 41.519 42.059 -0.005 0.000 0.908 83 L HN 0.331 nan 8.230 nan 0.000 0.437 84 A N -0.312 122.509 122.820 0.001 0.000 1.898 84 A HA -0.153 4.168 4.320 0.001 0.000 0.216 84 A C 2.465 180.052 177.584 0.004 0.000 1.181 84 A CA 1.582 53.620 52.037 0.002 0.000 0.620 84 A CB -0.599 18.407 19.000 0.009 0.000 0.819 84 A HN 0.427 nan 8.150 nan 0.000 0.442 85 A N 0.321 123.144 122.820 0.005 0.000 1.835 85 A HA -0.052 4.269 4.320 0.001 0.000 0.215 85 A C 1.948 179.529 177.584 -0.005 0.000 1.199 85 A CA 1.674 53.712 52.037 0.001 0.000 0.615 85 A CB -0.662 18.340 19.000 0.003 0.000 0.838 85 A HN 0.354 nan 8.150 nan 0.000 0.444 86 I N 0.050 120.616 120.570 -0.006 0.000 2.113 86 I HA -0.268 3.902 4.170 0.001 0.000 0.242 86 I C 2.448 178.558 176.117 -0.012 0.000 1.057 86 I CA 1.704 62.998 61.300 -0.010 0.000 1.314 86 I CB -1.333 36.661 38.000 -0.010 0.000 1.022 86 I HN 0.338 nan 8.210 nan 0.000 0.408 87 R N 0.300 120.795 120.500 -0.010 0.000 2.285 87 R HA -0.081 4.260 4.340 0.001 0.000 0.213 87 R C 2.288 178.585 176.300 -0.005 0.000 1.068 87 R CA 1.149 57.243 56.100 -0.010 0.000 1.004 87 R CB -0.146 30.146 30.300 -0.012 0.000 0.873 87 R HN 0.544 nan 8.270 nan 0.000 0.467 88 S N -0.004 115.694 115.700 -0.005 0.000 2.470 88 S HA 0.015 4.486 4.470 0.001 0.000 0.225 88 S C 1.932 176.518 174.600 -0.023 0.000 1.006 88 S CA 0.203 58.400 58.200 -0.005 0.000 0.934 88 S CB -0.055 63.142 63.200 -0.005 0.000 0.778 88 S HN 0.212 nan 8.310 nan 0.000 0.517 89 L N 1.352 122.561 121.223 -0.024 0.000 2.017 89 L HA -0.000 4.340 4.340 0.001 0.000 0.208 89 L C -0.504 176.346 176.870 -0.034 0.000 1.073 89 L CA 1.455 56.277 54.840 -0.031 0.000 0.745 89 L CB -2.024 40.019 42.059 -0.027 0.000 0.894 89 L HN 0.279 nan 8.230 nan 0.000 0.432 90 P HA -0.172 nan 4.420 nan 0.000 0.215 90 P C 1.856 179.130 177.300 -0.043 0.000 1.153 90 P CA 1.470 64.551 63.100 -0.031 0.000 0.853 90 P CB 0.030 31.714 31.700 -0.027 0.000 0.788 91 I N -1.375 119.165 120.570 -0.050 0.000 2.118 91 I HA -0.267 3.903 4.170 0.001 0.000 0.241 91 I C 2.375 178.411 176.117 -0.135 0.000 1.070 91 I CA 1.535 62.769 61.300 -0.111 0.000 1.327 91 I CB -0.739 37.193 38.000 -0.112 0.000 1.034 91 I HN -0.099 nan 8.210 nan 0.000 0.405 92 L N 0.046 121.212 121.223 -0.094 0.000 2.046 92 L HA -0.250 4.090 4.340 0.001 0.000 0.208 92 L C 2.229 179.069 176.870 -0.050 0.000 1.077 92 L CA 1.460 56.253 54.840 -0.078 0.000 0.747 92 L CB -0.538 41.484 42.059 -0.063 0.000 0.896 92 L HN 0.264 nan 8.230 nan 0.000 0.432 93 D N -0.254 120.121 120.400 -0.041 0.000 2.117 93 D HA -0.147 4.493 4.640 0.001 0.000 0.198 93 D C 2.143 178.437 176.300 -0.011 0.000 0.982 93 D CA 1.276 55.261 54.000 -0.025 0.000 0.828 93 D CB 0.145 40.930 40.800 -0.025 0.000 0.967 93 D HN 0.257 nan 8.370 nan 0.000 0.464 94 A N -0.121 122.687 122.820 -0.020 0.000 1.969 94 A HA -0.128 4.192 4.320 0.001 0.000 0.218 94 A C 2.285 179.890 177.584 0.035 0.000 1.169 94 A CA 1.161 53.197 52.037 -0.002 0.000 0.635 94 A CB -0.504 18.483 19.000 -0.022 0.000 0.810 94 A HN 0.250 nan 8.150 nan 0.000 0.445 95 M N -1.370 118.237 119.600 0.012 0.000 2.086 95 M HA -0.118 4.362 4.480 0.001 0.000 0.261 95 M C 2.205 178.618 176.300 0.188 0.000 1.067 95 M CA 1.441 56.788 55.300 0.078 0.000 1.116 95 M CB -0.401 32.182 32.600 -0.029 0.000 1.348 95 M HN 0.470 nan 8.290 nan 0.000 0.407 96 L N 0.532 121.812 121.223 0.096 0.000 2.042 96 L HA -0.174 4.166 4.340 0.001 0.000 0.210 96 L C 2.648 179.559 176.870 0.070 0.000 1.076 96 L CA 2.315 57.202 54.840 0.078 0.000 0.749 96 L CB -0.777 41.295 42.059 0.022 0.000 0.893 96 L HN 0.388 nan 8.230 nan 0.000 0.432 97 S N -1.143 114.593 115.700 0.061 0.000 2.447 97 S HA -0.148 4.322 4.470 0.001 0.000 0.233 97 S C 1.949 176.599 174.600 0.082 0.000 1.006 97 S CA 0.607 58.834 58.200 0.045 0.000 0.957 97 S CB -0.600 62.616 63.200 0.028 0.000 0.773 97 S HN 0.554 nan 8.310 nan 0.000 0.507 98 R N 0.660 121.262 120.500 0.171 0.000 2.310 98 R HA 0.234 4.574 4.340 0.001 0.000 0.202 98 R C 1.459 177.895 176.300 0.226 0.000 0.933 98 R CA 0.441 56.697 56.100 0.260 0.000 1.054 98 R CB -0.218 30.338 30.300 0.426 0.000 0.985 98 R HN 0.630 nan 8.270 nan 0.000 0.489 99 G N 0.491 109.336 108.800 0.075 0.000 2.157 99 G HA2 -0.265 3.696 3.960 0.001 0.000 0.239 99 G HA3 -0.265 3.696 3.960 0.001 0.000 0.239 99 G C -0.101 174.577 174.900 -0.370 0.000 0.982 99 G CA -0.529 44.435 45.100 -0.228 0.000 0.650 99 G HN 0.212 nan 8.290 nan 0.000 0.527 100 F N 2.215 122.213 119.950 0.081 0.000 2.438 100 F HA 0.443 4.970 4.527 0.001 0.000 0.360 100 F C 1.879 177.677 175.800 -0.003 0.000 1.118 100 F CA 0.668 58.724 58.000 0.093 0.000 1.164 100 F CB 1.377 40.457 39.000 0.133 0.000 1.131 100 F HN 0.102 nan 8.300 nan 0.000 0.527 101 T N -2.293 112.310 114.554 0.081 0.000 3.037 101 T HA 0.182 4.532 4.350 0.001 0.000 0.251 101 T C 0.581 175.315 174.700 0.056 0.000 1.079 101 T CA -0.003 62.110 62.100 0.023 0.000 1.067 101 T CB 0.145 68.983 68.868 -0.051 0.000 0.948 101 T HN 0.313 nan 8.240 nan 0.000 0.496 102 S N 0.873 116.653 115.700 0.135 0.000 2.541 102 S HA 0.707 5.177 4.470 0.001 0.000 0.280 102 S C -0.902 173.820 174.600 0.204 0.000 1.112 102 S CA -0.811 57.477 58.200 0.146 0.000 0.925 102 S CB 2.242 65.585 63.200 0.237 0.000 1.067 102 S HN 0.520 nan 8.310 nan 0.000 0.479 103 V N 0.946 120.949 119.914 0.150 0.000 2.735 103 V HA 0.676 4.797 4.120 0.001 0.000 0.310 103 V C -0.493 175.723 176.094 0.203 0.000 1.061 103 V CA -1.165 61.219 62.300 0.140 0.000 0.913 103 V CB 1.709 33.550 31.823 0.030 0.000 1.005 103 V HN 0.854 nan 8.190 nan 0.000 0.428 104 R N 2.683 123.288 120.500 0.174 0.000 2.204 104 R HA 0.266 4.606 4.340 0.001 0.000 0.341 104 R C -0.329 175.954 176.300 -0.028 0.000 1.035 104 R CA -0.308 55.872 56.100 0.134 0.000 0.887 104 R CB 0.403 30.750 30.300 0.078 0.000 1.114 104 R HN 1.018 nan 8.270 nan 0.000 0.473 105 D N 3.172 123.545 120.400 -0.044 0.000 2.348 105 D HA 0.052 4.692 4.640 0.001 0.000 0.253 105 D C -0.373 175.777 176.300 -0.251 0.000 1.161 105 D CA 0.066 53.973 54.000 -0.156 0.000 0.876 105 D CB 1.314 42.060 40.800 -0.090 0.000 1.160 105 D HN 0.655 nan 8.370 nan 0.000 0.459 106 A N 3.246 125.757 122.820 -0.514 0.000 2.797 106 A HA 0.526 4.847 4.320 0.001 0.000 0.287 106 A C 0.668 178.095 177.584 -0.262 0.000 1.369 106 A CA 0.223 51.919 52.037 -0.568 0.000 0.968 106 A CB -0.411 17.865 19.000 -1.207 0.000 1.069 106 A HN 0.762 nan 8.150 nan 0.000 0.571 107 G N -1.891 106.842 108.800 -0.113 0.000 3.438 107 G HA2 0.471 4.431 3.960 0.001 0.000 0.684 107 G HA3 0.471 4.431 3.960 0.001 0.000 0.684 107 G C 0.561 175.530 174.900 0.115 0.000 1.192 107 G CA 0.152 45.279 45.100 0.045 0.000 1.013 107 G HN 2.080 nan 8.290 nan 0.000 0.530 108 G N 0.731 109.563 108.800 0.054 0.000 2.906 108 G HA2 0.486 4.446 3.960 0.001 0.000 0.196 108 G HA3 0.486 4.446 3.960 0.001 0.000 0.196 108 G C 1.068 175.984 174.900 0.026 0.000 2.215 108 G CA 1.344 46.481 45.100 0.061 0.000 1.518 108 G HN 2.549 nan 8.290 nan 0.000 0.495 109 A N 1.526 124.353 122.820 0.011 0.000 2.425 109 A HA 0.560 4.880 4.320 0.001 0.000 0.242 109 A C 0.332 177.922 177.584 0.011 0.000 1.077 109 A CA 1.265 53.303 52.037 0.002 0.000 0.781 109 A CB 0.081 19.070 19.000 -0.019 0.000 1.020 109 A HN 1.154 nan 8.150 nan 0.000 0.494 110 D N -0.281 120.135 120.400 0.028 0.000 2.687 110 D HA 0.125 4.766 4.640 0.001 0.000 0.264 110 D C 0.553 176.919 176.300 0.111 0.000 1.091 110 D CA -0.773 53.273 54.000 0.077 0.000 1.123 110 D CB -0.128 40.731 40.800 0.099 0.000 1.407 110 D HN 0.546 nan 8.370 nan 0.000 0.591 111 W N 0.819 122.105 121.300 -0.024 0.000 2.374 111 W HA -0.143 4.518 4.660 0.001 0.000 0.288 111 W C 1.798 178.302 176.519 -0.025 0.000 1.218 111 W CA 2.393 59.723 57.345 -0.025 0.000 1.245 111 W CB -0.117 29.334 29.460 -0.016 0.000 1.126 111 W HN 0.351 nan 8.180 nan 0.000 0.545 112 S N 0.770 116.527 115.700 0.095 0.000 2.368 112 S HA -0.236 4.234 4.470 0.001 0.000 0.225 112 S C 1.907 176.385 174.600 -0.203 0.000 1.030 112 S CA 1.395 59.522 58.200 -0.121 0.000 0.999 112 S CB -0.955 62.287 63.200 0.070 0.000 0.844 112 S HN 0.360 nan 8.310 nan 0.000 0.459 113 L N 0.998 122.152 121.223 -0.115 0.000 2.141 113 L HA -0.047 4.294 4.340 0.001 0.000 0.209 113 L C 2.628 179.390 176.870 -0.180 0.000 1.094 113 L CA 1.307 56.075 54.840 -0.119 0.000 0.763 113 L CB -0.362 41.656 42.059 -0.068 0.000 0.908 113 L HN 0.437 nan 8.230 nan 0.000 0.437 114 M N -0.911 118.554 119.600 -0.225 0.000 2.080 114 M HA -0.272 4.208 4.480 0.001 0.000 0.260 114 M C 2.237 178.327 176.300 -0.350 0.000 1.068 114 M CA 1.722 56.856 55.300 -0.277 0.000 1.109 114 M CB -0.112 32.320 32.600 -0.281 0.000 1.342 114 M HN 0.192 nan 8.290 nan 0.000 0.405 115 Q N 0.435 119.925 119.800 -0.517 0.000 2.084 115 Q HA -0.106 4.234 4.340 0.001 0.000 0.202 115 Q C 2.262 178.082 176.000 -0.300 0.000 0.978 115 Q CA 1.976 57.475 55.803 -0.507 0.000 0.844 115 Q CB -0.865 27.411 28.738 -0.770 0.000 0.898 115 Q HN 0.737 nan 8.270 nan 0.000 0.426 116 A N 0.852 123.524 122.820 -0.247 0.000 1.883 116 A HA -0.174 4.146 4.320 0.001 0.000 0.217 116 A C 2.314 179.816 177.584 -0.136 0.000 1.186 116 A CA 2.289 54.230 52.037 -0.160 0.000 0.624 116 A CB -1.005 17.921 19.000 -0.124 0.000 0.822 116 A HN 0.321 nan 8.150 nan 0.000 0.444 117 V N -2.070 117.758 119.914 -0.144 0.000 2.427 117 V HA -0.182 3.938 4.120 0.001 0.000 0.248 117 V C 1.877 177.897 176.094 -0.123 0.000 1.051 117 V CA 2.491 64.718 62.300 -0.122 0.000 1.048 117 V CB -0.855 30.896 31.823 -0.119 0.000 0.666 117 V HN 0.597 nan 8.190 nan 0.000 0.456 118 E N 0.971 121.079 120.200 -0.153 0.000 2.152 118 E HA -0.108 4.243 4.350 0.001 0.000 0.192 118 E C 2.164 178.697 176.600 -0.112 0.000 0.983 118 E CA 1.580 57.897 56.400 -0.138 0.000 0.818 118 E CB -0.142 29.457 29.700 -0.167 0.000 0.758 118 E HN 0.904 nan 8.360 nan 0.000 0.467 119 T N -3.251 111.232 114.554 -0.118 0.000 3.129 119 T HA 0.217 4.567 4.350 0.001 0.000 0.251 119 T C 1.462 176.119 174.700 -0.072 0.000 1.117 119 T CA 0.387 62.434 62.100 -0.089 0.000 1.034 119 T CB 0.531 69.343 68.868 -0.092 0.000 0.968 119 T HN 0.228 nan 8.240 nan 0.000 0.526 120 G N 1.121 109.876 108.800 -0.076 0.000 2.168 120 G HA2 -0.268 3.692 3.960 0.001 0.000 0.263 120 G HA3 -0.268 3.692 3.960 0.001 0.000 0.263 120 G C 0.567 175.433 174.900 -0.056 0.000 0.977 120 G CA 0.372 45.436 45.100 -0.061 0.000 0.659 120 G HN 0.532 nan 8.290 nan 0.000 0.533 121 L N -0.519 120.666 121.223 -0.064 0.000 2.450 121 L HA 0.406 4.747 4.340 0.001 0.000 0.224 121 L C 1.056 177.894 176.870 -0.053 0.000 1.149 121 L CA 1.391 56.197 54.840 -0.057 0.000 0.816 121 L CB 0.213 42.234 42.059 -0.065 0.000 0.932 121 L HN 0.287 nan 8.230 nan 0.000 0.449 122 V N -2.182 117.696 119.914 -0.059 0.000 3.077 122 V HA 0.251 4.371 4.120 0.001 0.000 0.299 122 V C -0.670 175.391 176.094 -0.054 0.000 1.276 122 V CA -0.839 61.428 62.300 -0.054 0.000 0.993 122 V CB 2.263 34.050 31.823 -0.060 0.000 1.076 122 V HN -0.099 nan 8.190 nan 0.000 0.434 123 S N 2.058 117.731 115.700 -0.045 0.000 2.452 123 S HA 0.860 5.331 4.470 0.001 0.000 0.284 123 S C 0.117 174.692 174.600 -0.042 0.000 1.171 123 S CA 0.547 58.722 58.200 -0.041 0.000 1.064 123 S CB 0.560 63.741 63.200 -0.031 0.000 0.967 123 S HN 1.497 nan 8.310 nan 0.000 0.484 124 G N 4.757 113.530 108.800 -0.044 0.000 2.321 124 G HA2 0.416 4.377 3.960 0.001 0.000 0.296 124 G HA3 0.416 4.377 3.960 0.001 0.000 0.296 124 G C -3.577 171.299 174.900 -0.040 0.000 1.287 124 G CA -0.813 44.263 45.100 -0.039 0.000 0.846 124 G HN 0.478 nan 8.290 nan 0.000 0.508 125 P HA 0.306 nan 4.420 nan 0.000 0.272 125 P C -0.120 177.131 177.300 -0.082 0.000 1.230 125 P CA -0.457 62.629 63.100 -0.024 0.000 0.788 125 P CB 0.493 32.204 31.700 0.019 0.000 0.949 126 R N 1.893 122.326 120.500 -0.113 0.000 2.538 126 R HA 0.138 4.479 4.340 0.001 0.000 0.282 126 R C -0.420 175.714 176.300 -0.278 0.000 1.009 126 R CA 0.148 56.110 56.100 -0.230 0.000 1.063 126 R CB -0.459 29.665 30.300 -0.294 0.000 0.945 126 R HN 0.422 nan 8.270 nan 0.000 0.414 127 I N 5.417 125.797 120.570 -0.316 0.000 2.354 127 I HA 0.194 4.364 4.170 0.001 0.000 0.292 127 I C -0.578 175.319 176.117 -0.367 0.000 0.989 127 I CA -0.496 60.659 61.300 -0.241 0.000 1.188 127 I CB 1.233 39.145 38.000 -0.146 0.000 1.342 127 I HN 0.484 nan 8.210 nan 0.000 0.457 128 F N 7.707 127.643 119.950 -0.023 0.000 2.334 128 F HA 0.328 4.856 4.527 0.001 0.000 0.365 128 F C -2.004 173.774 175.800 -0.036 0.000 1.124 128 F CA -2.182 55.809 58.000 -0.016 0.000 1.166 128 F CB 0.633 39.633 39.000 0.001 0.000 1.355 128 F HN 0.218 nan 8.300 nan 0.000 0.532 129 P HA 0.154 nan 4.420 nan 0.000 0.285 129 P C -0.066 177.246 177.300 0.020 0.000 1.259 129 P CA -0.298 62.826 63.100 0.041 0.000 0.794 129 P CB 1.901 33.627 31.700 0.044 0.000 0.940 130 S N 1.615 117.300 115.700 -0.026 0.000 2.496 130 S HA 0.191 4.661 4.470 0.001 0.000 0.224 130 S C 1.419 175.990 174.600 -0.047 0.000 0.996 130 S CA 0.697 58.863 58.200 -0.056 0.000 0.927 130 S CB -0.617 62.535 63.200 -0.080 0.000 0.774 130 S HN 0.877 nan 8.310 nan 0.000 0.524 131 G N 2.108 110.891 108.800 -0.028 0.000 2.609 131 G HA2 -0.265 3.696 3.960 0.001 0.000 0.288 131 G HA3 -0.265 3.696 3.960 0.001 0.000 0.288 131 G C -0.499 174.359 174.900 -0.070 0.000 1.211 131 G CA -0.007 45.067 45.100 -0.044 0.000 0.963 131 G HN 0.431 nan 8.290 nan 0.000 0.541 132 K N 1.092 121.422 120.400 -0.116 0.000 2.345 132 K HA 0.694 5.014 4.320 0.001 0.000 0.255 132 K C 0.155 176.712 176.600 -0.071 0.000 0.934 132 K CA -0.163 56.056 56.287 -0.115 0.000 0.801 132 K CB 2.312 34.666 32.500 -0.244 0.000 1.137 132 K HN 1.041 nan 8.250 nan 0.000 0.424 133 A N 3.866 126.679 122.820 -0.013 0.000 2.540 133 A HA 0.126 4.446 4.320 0.001 0.000 0.239 133 A C 0.156 177.753 177.584 0.023 0.000 1.061 133 A CA -0.050 52.001 52.037 0.023 0.000 0.758 133 A CB -0.122 18.922 19.000 0.072 0.000 0.991 133 A HN 0.657 nan 8.150 nan 0.000 0.502 134 L N 2.660 123.919 121.223 0.060 0.000 2.290 134 L HA 0.447 4.787 4.340 0.001 0.000 0.284 134 L C 0.646 177.659 176.870 0.238 0.000 1.078 134 L CA -0.058 54.858 54.840 0.128 0.000 0.815 134 L CB 1.036 43.160 42.059 0.108 0.000 1.162 134 L HN 0.740 nan 8.230 nan 0.000 0.435 135 S N 2.829 118.616 115.700 0.146 0.000 2.536 135 S HA 0.425 4.896 4.470 0.001 0.000 0.287 135 S C -0.541 173.945 174.600 -0.191 0.000 1.101 135 S CA -0.845 57.339 58.200 -0.028 0.000 0.950 135 S CB 1.872 65.000 63.200 -0.120 0.000 1.056 135 S HN 0.664 nan 8.310 nan 0.000 0.481 136 Q N 2.188 121.606 119.800 -0.638 0.000 2.471 136 Q HA 0.403 4.743 4.340 0.001 0.000 0.223 136 Q C -0.391 175.458 176.000 -0.251 0.000 1.045 136 Q CA -0.403 55.085 55.803 -0.526 0.000 0.956 136 Q CB -0.239 28.052 28.738 -0.744 0.000 1.249 136 Q HN 0.515 nan 8.270 nan 0.000 0.549 137 T N 0.954 115.413 114.554 -0.159 0.000 2.888 137 T HA 0.337 4.687 4.350 0.001 0.000 0.301 137 T C 1.010 175.645 174.700 -0.108 0.000 1.001 137 T CA 0.731 62.769 62.100 -0.102 0.000 1.147 137 T CB 0.137 68.970 68.868 -0.058 0.000 0.931 137 T HN 0.990 nan 8.240 nan 0.000 0.541 138 G N 2.540 111.280 108.800 -0.099 0.000 2.155 138 G HA2 -0.174 3.787 3.960 0.001 0.000 0.257 138 G HA3 -0.174 3.787 3.960 0.001 0.000 0.257 138 G C 0.519 175.356 174.900 -0.106 0.000 0.983 138 G CA -0.000 45.048 45.100 -0.087 0.000 0.676 138 G HN 1.127 nan 8.290 nan 0.000 0.528 139 G N -1.969 106.739 108.800 -0.152 0.000 2.525 139 G HA2 0.448 4.408 3.960 0.001 0.000 0.287 139 G HA3 0.448 4.408 3.960 0.001 0.000 0.287 139 G C 0.607 175.419 174.900 -0.147 0.000 1.350 139 G CA 0.430 45.441 45.100 -0.148 0.000 1.039 139 G HN 0.463 nan 8.290 nan 0.000 0.513 140 H N -0.902 118.038 119.070 -0.217 0.000 2.518 140 H HA -0.024 4.533 4.556 0.001 0.000 0.292 140 H C 2.208 177.288 175.328 -0.412 0.000 1.068 140 H CA 1.754 57.653 56.048 -0.250 0.000 1.275 140 H CB -0.004 29.598 29.762 -0.267 0.000 1.375 140 H HN 0.413 nan 8.280 nan 0.000 0.563 141 G N -1.362 107.138 108.800 -0.500 0.000 3.159 141 G HA2 -0.025 3.935 3.960 0.001 0.000 0.232 141 G HA3 -0.025 3.935 3.960 0.001 0.000 0.232 141 G C -0.253 174.125 174.900 -0.870 0.000 1.116 141 G CA -0.081 44.594 45.100 -0.709 0.000 0.767 141 G HN 0.265 nan 8.290 nan 0.000 0.547 142 D N 0.402 120.409 120.400 -0.656 0.000 2.347 142 D HA 0.273 4.914 4.640 0.001 0.000 0.235 142 D C -0.206 175.806 176.300 -0.480 0.000 1.149 142 D CA -0.776 52.960 54.000 -0.440 0.000 0.850 142 D CB 0.643 41.310 40.800 -0.222 0.000 1.061 142 D HN 0.011 nan 8.370 nan 0.000 0.487 143 F N 2.234 122.162 119.950 -0.037 0.000 2.639 143 F HA 0.255 4.783 4.527 0.001 0.000 0.300 143 F C 1.190 176.979 175.800 -0.019 0.000 1.109 143 F CA -0.372 57.606 58.000 -0.036 0.000 1.335 143 F CB 0.042 39.016 39.000 -0.043 0.000 1.014 143 F HN -0.000 nan 8.300 nan 0.000 0.537 144 R N 2.328 122.879 120.500 0.085 0.000 2.389 144 R HA 0.221 4.562 4.340 0.001 0.000 0.295 144 R C -2.123 174.205 176.300 0.047 0.000 1.075 144 R CA -1.579 54.558 56.100 0.061 0.000 1.005 144 R CB 0.011 30.328 30.300 0.029 0.000 0.987 144 R HN -0.046 nan 8.270 nan 0.000 0.452 145 P HA 0.007 nan 4.420 nan 0.000 0.269 145 P C -0.327 176.986 177.300 0.022 0.000 1.215 145 P CA -0.311 62.811 63.100 0.036 0.000 0.780 145 P CB 0.694 32.413 31.700 0.031 0.000 0.898 155 C N -0.254 118.995 119.300 -0.085 0.000 5.885 155 C HA -0.239 4.221 4.460 0.001 0.000 0.328 155 C C 0.893 175.719 174.990 -0.272 0.000 2.433 155 C CA 0.750 59.687 59.018 -0.135 0.000 2.197 155 C CB -1.572 26.116 27.740 -0.087 0.000 3.236 155 C HN 1.021 nan 8.230 nan 0.000 0.260 156 C N -0.302 118.837 119.300 -0.268 0.000 2.888 156 C HA 0.645 5.105 4.460 0.001 0.000 0.308 156 C C -0.731 174.129 174.990 -0.216 0.000 1.213 156 C CA -0.592 58.224 59.018 -0.336 0.000 1.461 156 C CB 0.807 28.456 27.740 -0.152 0.000 1.934 156 C HN 0.504 nan 8.230 nan 0.000 0.474 157 F N 4.670 124.633 119.950 0.021 0.000 2.404 157 F HA 0.358 4.885 4.527 0.000 0.000 0.359 157 F C 1.203 177.019 175.800 0.027 0.000 1.134 157 F CA -0.547 57.469 58.000 0.027 0.000 1.160 157 F CB 0.535 39.553 39.000 0.029 0.000 1.186 157 F HN 0.336 nan 8.300 nan 0.000 0.526 158 R N 1.335 121.966 120.500 0.217 0.000 2.489 158 R HA 0.045 4.385 4.340 0.001 0.000 0.287 158 R C 1.161 177.533 176.300 0.119 0.000 1.053 158 R CA 0.140 56.317 56.100 0.129 0.000 1.036 158 R CB 0.142 30.500 30.300 0.096 0.000 0.966 158 R HN 0.688 nan 8.270 nan 0.000 0.432 159 T N -1.390 113.215 114.554 0.086 0.000 3.113 159 T HA -0.022 4.328 4.350 0.001 0.000 0.263 159 T C 1.485 176.215 174.700 0.049 0.000 1.143 159 T CA 0.784 62.925 62.100 0.069 0.000 1.090 159 T CB 0.147 69.049 68.868 0.057 0.000 0.922 159 T HN 0.681 nan 8.240 nan 0.000 0.521 160 G N 0.384 109.210 108.800 0.043 0.000 3.233 160 G HA2 0.547 4.507 3.960 0.001 0.000 0.234 160 G HA3 0.547 4.507 3.960 0.001 0.000 0.234 160 G C 0.406 175.320 174.900 0.023 0.000 1.137 160 G CA -0.058 45.055 45.100 0.023 0.000 0.763 160 G HN 0.758 nan 8.290 nan 0.000 0.549 161 A N 0.614 123.466 122.820 0.054 0.000 2.301 161 A HA 0.622 4.943 4.320 0.001 0.000 0.298 161 A C 1.076 178.708 177.584 0.079 0.000 1.185 161 A CA -0.499 51.585 52.037 0.078 0.000 0.830 161 A CB 0.658 19.730 19.000 0.120 0.000 1.112 161 A HN 0.029 nan 8.150 nan 0.000 0.508 162 I N 1.222 121.862 120.570 0.117 0.000 2.400 162 I HA 0.041 4.211 4.170 0.001 0.000 0.248 162 I C 1.528 177.706 176.117 0.102 0.000 1.109 162 I CA 1.582 62.960 61.300 0.131 0.000 1.425 162 I CB -1.480 36.604 38.000 0.140 0.000 1.094 162 I HN 0.656 nan 8.210 nan 0.000 0.425 163 A N 1.507 124.393 122.820 0.110 0.000 2.347 163 A HA 0.799 5.119 4.320 0.001 0.000 0.301 163 A C -0.058 177.528 177.584 0.003 0.000 1.163 163 A CA -0.567 51.487 52.037 0.029 0.000 0.860 163 A CB 1.339 20.323 19.000 -0.026 0.000 1.367 163 A HN 0.316 nan 8.150 nan 0.000 0.461 164 R N -0.539 119.948 120.500 -0.022 0.000 2.673 164 R HA 0.666 5.006 4.340 0.001 0.000 0.281 164 R C -1.858 174.467 176.300 0.041 0.000 0.991 164 R CA -0.717 55.397 56.100 0.023 0.000 0.896 164 R CB 1.404 31.673 30.300 -0.052 0.000 1.201 164 R HN 0.287 nan 8.270 nan 0.000 0.457 165 V N 2.831 122.783 119.914 0.063 0.000 2.432 165 V HA 0.402 4.522 4.120 0.001 0.000 0.271 165 V C -0.006 176.135 176.094 0.078 0.000 1.046 165 V CA -0.396 61.925 62.300 0.035 0.000 0.945 165 V CB 1.014 32.838 31.823 0.001 0.000 0.992 165 V HN 0.643 nan 8.190 nan 0.000 0.471 166 V N 1.654 121.626 119.914 0.096 0.000 2.777 166 V HA 0.712 4.832 4.120 0.001 0.000 0.306 166 V C -1.305 174.894 176.094 0.175 0.000 1.112 166 V CA -0.947 61.429 62.300 0.127 0.000 0.917 166 V CB 1.956 33.862 31.823 0.139 0.000 1.018 166 V HN 0.780 nan 8.190 nan 0.000 0.426 167 D N 1.920 122.399 120.400 0.131 0.000 2.433 167 D HA 0.879 5.519 4.640 0.001 0.000 0.236 167 D C 0.227 176.602 176.300 0.125 0.000 1.026 167 D CA 0.467 54.560 54.000 0.156 0.000 0.884 167 D CB 1.894 42.737 40.800 0.071 0.000 1.384 167 D HN 1.485 nan 8.370 nan 0.000 0.477 168 G N -0.894 107.986 108.800 0.133 0.000 2.650 168 G HA2 -0.125 3.835 3.960 0.001 0.000 0.686 168 G HA3 -0.125 3.835 3.960 0.001 0.000 0.686 168 G C 0.476 175.408 174.900 0.054 0.000 1.205 168 G CA -0.533 44.614 45.100 0.079 0.000 0.781 168 G HN 0.411 nan 8.290 nan 0.000 0.648 169 V N 1.195 121.129 119.914 0.033 0.000 2.295 169 V HA -0.126 3.994 4.120 0.001 0.000 0.246 169 V C 2.650 178.747 176.094 0.005 0.000 1.049 169 V CA 2.713 65.019 62.300 0.010 0.000 1.024 169 V CB -0.385 31.443 31.823 0.009 0.000 0.648 169 V HN 0.773 nan 8.190 nan 0.000 0.447 170 E N 0.421 120.630 120.200 0.014 0.000 2.152 170 E HA -0.089 4.261 4.350 0.001 0.000 0.192 170 E C 2.313 178.923 176.600 0.016 0.000 0.983 170 E CA 1.203 57.610 56.400 0.012 0.000 0.818 170 E CB -0.589 29.118 29.700 0.013 0.000 0.758 170 E HN 0.619 nan 8.360 nan 0.000 0.467 171 G N 1.680 110.497 108.800 0.028 0.000 2.421 171 G HA2 -0.229 3.731 3.960 0.001 0.000 0.216 171 G HA3 -0.229 3.731 3.960 0.001 0.000 0.216 171 G C 1.824 176.744 174.900 0.034 0.000 1.171 171 G CA 1.679 46.804 45.100 0.041 0.000 0.775 171 G HN 0.311 nan 8.290 nan 0.000 0.543 172 V N -1.928 117.995 119.914 0.015 0.000 2.649 172 V HA 0.161 4.281 4.120 0.001 0.000 0.248 172 V C 2.484 178.557 176.094 -0.035 0.000 1.054 172 V CA 1.435 63.722 62.300 -0.022 0.000 1.073 172 V CB -0.518 31.241 31.823 -0.107 0.000 0.699 172 V HN 0.221 nan 8.190 nan 0.000 0.463 173 R N -0.284 120.200 120.500 -0.026 0.000 2.094 173 R HA -0.148 4.192 4.340 0.001 0.000 0.239 173 R C 2.346 178.639 176.300 -0.011 0.000 1.137 173 R CA 2.203 58.290 56.100 -0.022 0.000 0.943 173 R CB -0.709 29.582 30.300 -0.014 0.000 0.850 173 R HN 0.515 nan 8.270 nan 0.000 0.433 174 L N 0.748 121.973 121.223 0.002 0.000 1.990 174 L HA -0.195 4.146 4.340 0.001 0.000 0.213 174 L C 2.320 179.199 176.870 0.015 0.000 1.072 174 L CA 2.266 57.113 54.840 0.011 0.000 0.755 174 L CB -1.032 41.041 42.059 0.022 0.000 0.889 174 L HN 0.222 nan 8.230 nan 0.000 0.432 175 A N -1.268 121.565 122.820 0.021 0.000 1.892 175 A HA -0.212 4.108 4.320 0.001 0.000 0.218 175 A C 2.286 179.864 177.584 -0.010 0.000 1.188 175 A CA 2.421 54.470 52.037 0.021 0.000 0.631 175 A CB -1.221 17.795 19.000 0.027 0.000 0.822 175 A HN 0.354 nan 8.150 nan 0.000 0.447 176 V N 0.001 119.899 119.914 -0.026 0.000 2.261 176 V HA -0.294 3.826 4.120 0.001 0.000 0.246 176 V C 2.593 178.668 176.094 -0.032 0.000 1.047 176 V CA 2.295 64.571 62.300 -0.040 0.000 1.015 176 V CB -0.899 30.895 31.823 -0.049 0.000 0.642 176 V HN 0.551 nan 8.190 nan 0.000 0.446 177 R N -0.181 120.305 120.500 -0.023 0.000 2.127 177 R HA -0.210 4.131 4.340 0.001 0.000 0.238 177 R C 2.275 178.564 176.300 -0.019 0.000 1.134 177 R CA 1.733 57.821 56.100 -0.020 0.000 0.975 177 R CB -0.309 29.983 30.300 -0.014 0.000 0.865 177 R HN 0.632 nan 8.270 nan 0.000 0.447 178 E N 0.229 120.424 120.200 -0.008 0.000 2.047 178 E HA -0.145 4.205 4.350 0.001 0.000 0.191 178 E C 1.930 178.520 176.600 -0.016 0.000 0.987 178 E CA 0.758 57.160 56.400 0.003 0.000 0.799 178 E CB 0.163 29.888 29.700 0.042 0.000 0.752 178 E HN 0.224 nan 8.360 nan 0.000 0.449 179 E N 0.386 120.567 120.200 -0.032 0.000 2.150 179 E HA -0.136 4.215 4.350 0.001 0.000 0.193 179 E C 2.055 178.628 176.600 -0.044 0.000 0.985 179 E CA 0.709 57.080 56.400 -0.049 0.000 0.814 179 E CB -0.026 29.635 29.700 -0.065 0.000 0.752 179 E HN 0.318 nan 8.360 nan 0.000 0.466 180 I N 0.883 121.427 120.570 -0.044 0.000 2.406 180 I HA -0.194 3.976 4.170 0.001 0.000 0.249 180 I C 2.654 178.735 176.117 -0.060 0.000 1.122 180 I CA 0.669 61.942 61.300 -0.044 0.000 1.431 180 I CB -0.003 37.973 38.000 -0.039 0.000 1.087 180 I HN 0.020 nan 8.210 nan 0.000 0.424 181 Q N 1.354 121.116 119.800 -0.064 0.000 2.084 181 Q HA -0.222 4.119 4.340 0.001 0.000 0.202 181 Q C 1.852 177.766 176.000 -0.144 0.000 0.978 181 Q CA 1.540 57.288 55.803 -0.092 0.000 0.844 181 Q CB 0.015 28.713 28.738 -0.067 0.000 0.898 181 Q HN 0.455 nan 8.270 nan 0.000 0.426 182 K N -1.058 119.278 120.400 -0.107 0.000 2.555 182 K HA -0.000 4.320 4.320 0.001 0.000 0.193 182 K C 0.803 177.321 176.600 -0.137 0.000 1.032 182 K CA 0.561 56.774 56.287 -0.124 0.000 1.004 182 K CB 0.134 32.612 32.500 -0.036 0.000 0.804 182 K HN 0.424 nan 8.250 nan 0.000 0.496 183 G N 0.844 109.576 108.800 -0.114 0.000 2.131 183 G HA2 -0.231 3.729 3.960 0.001 0.000 0.201 183 G HA3 -0.231 3.729 3.960 0.001 0.000 0.201 183 G C 0.133 175.096 174.900 0.105 0.000 1.000 183 G CA -0.158 44.917 45.100 -0.040 0.000 0.680 183 G HN 0.423 nan 8.290 nan 0.000 0.514 184 A N 0.191 123.038 122.820 0.045 0.000 2.531 184 A HA 0.599 4.920 4.320 0.001 0.000 0.236 184 A C 1.723 179.332 177.584 0.041 0.000 1.062 184 A CA 1.584 53.642 52.037 0.036 0.000 0.760 184 A CB 0.240 19.227 19.000 -0.020 0.000 0.995 184 A HN 1.545 nan 8.150 nan 0.000 0.501 185 T N -0.970 113.620 114.554 0.061 0.000 3.054 185 T HA 0.183 4.533 4.350 0.001 0.000 0.259 185 T C 0.585 175.244 174.700 -0.068 0.000 1.092 185 T CA 0.970 63.113 62.100 0.072 0.000 1.121 185 T CB -0.114 68.890 68.868 0.226 0.000 0.912 185 T HN 0.965 nan 8.240 nan 0.000 0.489 186 Q N 0.191 119.892 119.800 -0.164 0.000 2.648 186 Q HA 0.453 4.793 4.340 0.001 0.000 0.300 186 Q C -1.994 173.832 176.000 -0.290 0.000 0.954 186 Q CA -1.106 54.452 55.803 -0.409 0.000 0.757 186 Q CB 1.056 29.270 28.738 -0.874 0.000 1.482 186 Q HN 0.191 nan 8.270 nan 0.000 0.437 187 I N 1.419 121.793 120.570 -0.327 0.000 2.378 187 I HA 0.414 4.584 4.170 0.001 0.000 0.291 187 I C -0.227 175.808 176.117 -0.138 0.000 0.992 187 I CA -0.602 60.587 61.300 -0.184 0.000 1.154 187 I CB 1.301 39.215 38.000 -0.142 0.000 1.315 187 I HN 0.672 nan 8.210 nan 0.000 0.448 188 K N 8.132 128.487 120.400 -0.075 0.000 2.213 188 K HA 0.709 5.030 4.320 0.001 0.000 0.270 188 K C -0.899 175.724 176.600 0.040 0.000 1.002 188 K CA -0.402 55.881 56.287 -0.008 0.000 0.868 188 K CB 1.201 33.700 32.500 -0.003 0.000 1.093 188 K HN 0.663 nan 8.250 nan 0.000 0.454 189 I N 0.225 120.848 120.570 0.089 0.000 2.828 189 I HA 0.520 4.691 4.170 0.001 0.000 0.302 189 I C -0.907 175.345 176.117 0.224 0.000 1.101 189 I CA -1.109 60.281 61.300 0.149 0.000 1.031 189 I CB 2.080 40.135 38.000 0.091 0.000 1.231 189 I HN 0.343 nan 8.210 nan 0.000 0.427 190 M N 4.513 124.271 119.600 0.262 0.000 2.063 190 M HA 0.413 4.893 4.480 0.001 0.000 0.348 190 M C 0.363 176.822 176.300 0.265 0.000 1.180 190 M CA -0.296 55.140 55.300 0.226 0.000 1.059 190 M CB 0.688 33.350 32.600 0.104 0.000 1.544 190 M HN 0.916 nan 8.290 nan 0.000 0.447 191 A N 2.498 125.481 122.820 0.271 0.000 2.470 191 A HA 0.442 4.763 4.320 0.001 0.000 0.251 191 A C 0.595 178.285 177.584 0.177 0.000 1.245 191 A CA 0.227 52.402 52.037 0.230 0.000 0.932 191 A CB 0.294 19.405 19.000 0.186 0.000 1.037 191 A HN 0.803 nan 8.150 nan 0.000 0.522 192 S N -2.077 113.747 115.700 0.208 0.000 2.611 192 S HA 0.615 5.086 4.470 0.001 0.000 0.268 192 S C 0.256 174.953 174.600 0.161 0.000 1.156 192 S CA -0.085 58.214 58.200 0.165 0.000 0.817 192 S CB 0.352 63.648 63.200 0.160 0.000 1.122 192 S HN 1.115 nan 8.310 nan 0.000 0.466 193 G N -0.444 108.426 108.800 0.116 0.000 2.664 193 G HA2 0.511 4.472 3.960 0.001 0.000 0.242 193 G HA3 0.511 4.472 3.960 0.001 0.000 0.242 193 G C 0.442 175.403 174.900 0.101 0.000 1.225 193 G CA 0.059 45.206 45.100 0.079 0.000 0.849 193 G HN 1.297 nan 8.290 nan 0.000 0.581 194 G N -1.810 106.959 108.800 -0.053 0.000 3.195 194 G HA2 0.455 4.416 3.960 0.001 0.000 0.217 194 G HA3 0.455 4.416 3.960 0.001 0.000 0.217 194 G C 0.209 175.150 174.900 0.070 0.000 1.166 194 G CA 0.439 45.452 45.100 -0.146 0.000 0.812 194 G HN 0.706 nan 8.290 nan 0.000 0.617 195 V N 0.146 120.205 119.914 0.242 0.000 2.911 195 V HA 0.303 4.424 4.120 0.001 0.000 0.237 195 V C 2.476 178.718 176.094 0.247 0.000 1.156 195 V CA 1.416 63.836 62.300 0.200 0.000 1.180 195 V CB 0.488 32.426 31.823 0.192 0.000 0.932 195 V HN 0.781 nan 8.190 nan 0.000 0.483 196 A N 0.851 123.888 122.820 0.361 0.000 2.337 196 A HA 0.353 4.673 4.320 0.001 0.000 0.227 196 A C 0.950 178.686 177.584 0.252 0.000 1.259 196 A CA 0.513 52.682 52.037 0.221 0.000 0.870 196 A CB -0.376 18.707 19.000 0.139 0.000 0.927 196 A HN 0.554 nan 8.150 nan 0.000 0.497 197 S N -0.807 115.048 115.700 0.259 0.000 2.537 197 S HA 0.573 5.044 4.470 0.001 0.000 0.301 197 S C -1.928 172.761 174.600 0.149 0.000 1.092 197 S CA -1.356 56.961 58.200 0.196 0.000 1.048 197 S CB 1.961 65.163 63.200 0.004 0.000 1.053 197 S HN 0.076 nan 8.310 nan 0.000 0.501 198 P HA -0.096 nan 4.420 nan 0.000 0.214 198 P C 1.393 178.724 177.300 0.052 0.000 1.162 198 P CA 1.908 65.059 63.100 0.084 0.000 0.879 198 P CB -0.409 31.341 31.700 0.082 0.000 0.786 199 T N -3.760 110.813 114.554 0.031 0.000 3.044 199 T HA 0.034 4.384 4.350 0.001 0.000 0.250 199 T C 0.472 175.180 174.700 0.013 0.000 1.081 199 T CA -0.295 61.814 62.100 0.015 0.000 1.040 199 T CB -0.599 68.269 68.868 -0.001 0.000 0.962 199 T HN 0.124 nan 8.240 nan 0.000 0.506 200 D N 3.122 123.537 120.400 0.026 0.000 2.329 200 D HA 0.326 4.966 4.640 0.001 0.000 0.232 200 D C -2.825 173.492 176.300 0.029 0.000 1.088 200 D CA -2.110 51.906 54.000 0.026 0.000 0.835 200 D CB 1.718 42.536 40.800 0.030 0.000 1.078 200 D HN 0.165 nan 8.370 nan 0.000 0.495 201 P HA 0.034 nan 4.420 nan 0.000 0.269 201 P C 1.119 178.418 177.300 -0.003 0.000 1.215 201 P CA -0.538 62.561 63.100 -0.002 0.000 0.780 201 P CB 1.514 33.209 31.700 -0.008 0.000 0.898 202 I N 0.409 120.958 120.570 -0.035 0.000 2.761 202 I HA -0.096 4.074 4.170 0.001 0.000 0.261 202 I C 1.612 177.727 176.117 -0.003 0.000 1.198 202 I CA 1.145 62.417 61.300 -0.046 0.000 1.482 202 I CB -0.268 37.604 38.000 -0.213 0.000 1.100 202 I HN 0.252 nan 8.210 nan 0.000 0.445 203 A N 1.934 124.744 122.820 -0.016 0.000 2.119 203 A HA -0.089 4.232 4.320 0.001 0.000 0.217 203 A C 1.019 178.616 177.584 0.021 0.000 1.153 203 A CA 0.767 52.803 52.037 -0.000 0.000 0.692 203 A CB -0.958 18.033 19.000 -0.015 0.000 0.799 203 A HN 0.798 nan 8.150 nan 0.000 0.458 204 N N -0.213 118.502 118.700 0.024 0.000 2.476 204 N HA 0.362 5.103 4.740 0.001 0.000 0.275 204 N C -0.235 175.301 175.510 0.044 0.000 1.190 204 N CA 0.112 53.178 53.050 0.027 0.000 0.977 204 N CB 0.705 39.201 38.487 0.015 0.000 1.200 204 N HN 0.125 nan 8.380 nan 0.000 0.515 205 T N -2.181 112.397 114.554 0.040 0.000 2.934 205 T HA 0.299 4.649 4.350 0.001 0.000 0.283 205 T C -0.369 174.357 174.700 0.043 0.000 1.005 205 T CA -0.760 61.373 62.100 0.054 0.000 1.041 205 T CB 1.653 70.553 68.868 0.053 0.000 1.042 205 T HN 0.584 nan 8.240 nan 0.000 0.505 206 Q N 0.534 120.370 119.800 0.061 0.000 2.356 206 Q HA 0.498 4.838 4.340 0.001 0.000 0.270 206 Q C -1.667 174.398 176.000 0.110 0.000 1.058 206 Q CA -0.871 54.938 55.803 0.009 0.000 0.802 206 Q CB 2.058 30.774 28.738 -0.037 0.000 1.303 206 Q HN 0.844 nan 8.270 nan 0.000 0.444 207 Y N -0.462 119.854 120.300 0.027 0.000 2.580 207 Y HA -0.292 4.259 4.550 0.001 0.000 0.023 207 Y C 0.258 176.171 175.900 0.021 0.000 1.784 207 Y CA 0.014 58.128 58.100 0.023 0.000 1.367 207 Y CB -0.335 38.140 38.460 0.026 0.000 2.018 207 Y HN 0.768 nan 8.280 nan 0.000 0.264 208 S N 2.068 117.900 115.700 0.221 0.000 2.596 208 S HA 0.155 4.625 4.470 0.001 0.000 0.260 208 S C 0.883 175.537 174.600 0.090 0.000 1.336 208 S CA 0.025 58.297 58.200 0.119 0.000 0.993 208 S CB 1.375 64.628 63.200 0.090 0.000 0.923 208 S HN 0.701 nan 8.310 nan 0.000 0.567 209 E N 0.536 120.770 120.200 0.056 0.000 2.106 209 E HA -0.143 4.208 4.350 0.001 0.000 0.192 209 E C 1.256 177.866 176.600 0.017 0.000 0.984 209 E CA 1.219 57.639 56.400 0.034 0.000 0.806 209 E CB -0.204 29.513 29.700 0.028 0.000 0.750 209 E HN 0.659 nan 8.360 nan 0.000 0.458 210 D N 1.116 121.529 120.400 0.021 0.000 2.097 210 D HA -0.154 4.486 4.640 0.001 0.000 0.195 210 D C 1.789 178.083 176.300 -0.010 0.000 0.989 210 D CA 1.043 55.048 54.000 0.009 0.000 0.827 210 D CB -0.137 40.673 40.800 0.016 0.000 0.966 210 D HN 0.239 nan 8.370 nan 0.000 0.456 211 E N 0.325 120.521 120.200 -0.007 0.000 2.058 211 E HA -0.137 4.213 4.350 0.001 0.000 0.194 211 E C 2.378 178.882 176.600 -0.160 0.000 0.997 211 E CA 0.632 56.988 56.400 -0.074 0.000 0.801 211 E CB -0.036 29.641 29.700 -0.038 0.000 0.746 211 E HN 0.303 nan 8.360 nan 0.000 0.450 212 I N 0.443 120.939 120.570 -0.123 0.000 2.142 212 I HA -0.286 3.884 4.170 0.001 0.000 0.240 212 I C 2.589 178.660 176.117 -0.077 0.000 1.078 212 I CA 1.113 62.339 61.300 -0.123 0.000 1.343 212 I CB -0.316 37.655 38.000 -0.048 0.000 1.046 212 I HN 0.027 nan 8.210 nan 0.000 0.405 213 R N 0.686 121.162 120.500 -0.041 0.000 2.117 213 R HA -0.211 4.130 4.340 0.001 0.000 0.243 213 R C 2.426 178.707 176.300 -0.033 0.000 1.143 213 R CA 1.678 57.763 56.100 -0.025 0.000 0.968 213 R CB -0.405 29.889 30.300 -0.009 0.000 0.863 213 R HN 0.434 nan 8.270 nan 0.000 0.444 214 A N 0.841 123.633 122.820 -0.046 0.000 1.902 214 A HA -0.151 4.170 4.320 0.001 0.000 0.217 214 A C 2.094 179.643 177.584 -0.059 0.000 1.181 214 A CA 1.258 53.267 52.037 -0.045 0.000 0.623 214 A CB -0.429 18.542 19.000 -0.047 0.000 0.818 214 A HN 0.226 nan 8.150 nan 0.000 0.443 215 I N -0.638 119.876 120.570 -0.094 0.000 2.226 215 I HA -0.202 3.968 4.170 0.001 0.000 0.245 215 I C 2.337 178.416 176.117 -0.064 0.000 1.100 215 I CA 1.052 62.291 61.300 -0.101 0.000 1.374 215 I CB -0.358 37.544 38.000 -0.162 0.000 1.057 215 I HN 0.144 nan 8.210 nan 0.000 0.413 216 V N 0.918 120.803 119.914 -0.047 0.000 2.343 216 V HA -0.289 3.831 4.120 0.001 0.000 0.247 216 V C 2.056 178.146 176.094 -0.007 0.000 1.051 216 V CA 1.994 64.284 62.300 -0.016 0.000 1.036 216 V CB -0.648 31.175 31.823 -0.001 0.000 0.654 216 V HN 0.400 nan 8.190 nan 0.000 0.451 217 D N -0.365 120.028 120.400 -0.012 0.000 2.097 217 D HA -0.138 4.502 4.640 0.001 0.000 0.195 217 D C 2.284 178.578 176.300 -0.010 0.000 0.989 217 D CA 1.049 55.046 54.000 -0.006 0.000 0.827 217 D CB -0.195 40.600 40.800 -0.007 0.000 0.966 217 D HN 0.380 nan 8.370 nan 0.000 0.456 218 E N 0.460 120.648 120.200 -0.021 0.000 2.152 218 E HA -0.033 4.317 4.350 0.001 0.000 0.192 218 E C 2.047 178.633 176.600 -0.024 0.000 0.983 218 E CA 0.650 57.036 56.400 -0.023 0.000 0.818 218 E CB -0.201 29.480 29.700 -0.031 0.000 0.758 218 E HN 0.213 nan 8.360 nan 0.000 0.467 219 A N 1.318 124.120 122.820 -0.030 0.000 1.898 219 A HA -0.181 4.139 4.320 0.001 0.000 0.216 219 A C 2.057 179.637 177.584 -0.007 0.000 1.181 219 A CA 1.359 53.374 52.037 -0.035 0.000 0.620 219 A CB -0.389 18.579 19.000 -0.054 0.000 0.819 219 A HN 0.180 nan 8.150 nan 0.000 0.442 220 E N -0.264 119.942 120.200 0.010 0.000 2.077 220 E HA -0.123 4.227 4.350 0.001 0.000 0.193 220 E C 2.245 178.854 176.600 0.016 0.000 0.989 220 E CA 0.898 57.313 56.400 0.025 0.000 0.800 220 E CB -0.283 29.434 29.700 0.029 0.000 0.746 220 E HN 0.608 nan 8.360 nan 0.000 0.452 221 A N 1.010 123.833 122.820 0.006 0.000 2.076 221 A HA -0.097 4.224 4.320 0.001 0.000 0.220 221 A C 2.089 179.675 177.584 0.003 0.000 1.160 221 A CA 1.588 53.627 52.037 0.004 0.000 0.653 221 A CB -0.269 18.730 19.000 -0.002 0.000 0.801 221 A HN 0.255 nan 8.150 nan 0.000 0.455 222 A N -0.793 122.028 122.820 0.001 0.000 2.460 222 A HA 0.333 4.653 4.320 0.001 0.000 0.258 222 A C 0.475 178.066 177.584 0.012 0.000 1.300 222 A CA 0.121 52.158 52.037 0.000 0.000 0.913 222 A CB -0.314 18.679 19.000 -0.011 0.000 1.031 222 A HN 0.472 nan 8.150 nan 0.000 0.512 223 N N 0.208 118.921 118.700 0.021 0.000 2.725 223 N HA -0.138 4.603 4.740 0.001 0.000 0.251 223 N C 0.047 175.588 175.510 0.051 0.000 1.031 223 N CA 1.616 54.688 53.050 0.036 0.000 0.720 223 N CB -1.616 36.891 38.487 0.035 0.000 0.930 223 N HN 0.586 nan 8.380 nan 0.000 0.543 224 T N -1.312 113.269 114.554 0.045 0.000 2.626 224 T HA 0.712 5.062 4.350 0.001 0.000 0.279 224 T C -1.281 173.481 174.700 0.103 0.000 0.983 224 T CA -0.611 61.531 62.100 0.070 0.000 1.059 224 T CB 1.190 70.038 68.868 -0.035 0.000 1.396 224 T HN 0.227 nan 8.240 nan 0.000 0.519 225 Y N -1.232 119.051 120.300 -0.027 0.000 2.662 225 Y HA 0.856 5.407 4.550 0.001 0.000 0.335 225 Y C -1.225 174.661 175.900 -0.023 0.000 1.066 225 Y CA -1.298 56.788 58.100 -0.022 0.000 1.116 225 Y CB 0.732 39.175 38.460 -0.028 0.000 1.308 225 Y HN 0.289 nan 8.280 nan 0.000 0.502 226 V N 4.144 124.091 119.914 0.055 0.000 2.394 226 V HA 0.315 4.436 4.120 0.001 0.000 0.282 226 V C 0.115 176.285 176.094 0.128 0.000 1.031 226 V CA -0.836 61.453 62.300 -0.018 0.000 0.881 226 V CB 1.110 32.938 31.823 0.009 0.000 0.982 226 V HN 0.835 nan 8.190 nan 0.000 0.451 227 M N 3.936 123.562 119.600 0.043 0.000 2.188 227 M HA 0.882 5.362 4.480 0.001 0.000 0.357 227 M C -0.384 175.976 176.300 0.100 0.000 1.204 227 M CA -0.235 55.140 55.300 0.124 0.000 1.095 227 M CB 1.449 34.121 32.600 0.121 0.000 1.604 227 M HN 0.544 nan 8.290 nan 0.000 0.464 228 A N 2.222 125.111 122.820 0.116 0.000 2.330 228 A HA 0.478 4.798 4.320 0.001 0.000 0.313 228 A C -1.236 176.445 177.584 0.161 0.000 1.124 228 A CA -0.661 51.458 52.037 0.135 0.000 0.774 228 A CB 0.544 19.606 19.000 0.104 0.000 1.198 228 A HN 1.004 nan 8.150 nan 0.000 0.465 229 H N 1.895 121.041 119.070 0.126 0.000 2.722 229 H HA 0.587 5.143 4.556 0.001 0.000 0.328 229 H C -0.112 175.234 175.328 0.031 0.000 1.067 229 H CA 0.842 56.970 56.048 0.133 0.000 1.447 229 H CB 0.648 30.548 29.762 0.231 0.000 1.469 229 H HN 0.998 nan 8.280 nan 0.000 0.544 230 A N 4.818 127.401 122.820 -0.396 0.000 2.560 230 A HA 0.254 4.574 4.320 0.001 0.000 0.300 230 A C -1.528 175.845 177.584 -0.352 0.000 1.062 230 A CA -0.705 51.190 52.037 -0.237 0.000 0.767 230 A CB 0.043 19.021 19.000 -0.037 0.000 1.288 230 A HN 0.701 nan 8.150 nan 0.000 0.396 231 Y N 1.237 121.476 120.300 -0.101 0.000 2.333 231 Y HA 0.174 4.724 4.550 0.001 0.000 0.287 231 Y C 2.173 178.050 175.900 -0.039 0.000 1.149 231 Y CA 1.553 59.601 58.100 -0.086 0.000 1.193 231 Y CB -0.185 38.206 38.460 -0.115 0.000 1.175 231 Y HN 0.774 nan 8.280 nan 0.000 0.518 232 T N -1.270 113.371 114.554 0.145 0.000 2.868 232 T HA 0.269 4.619 4.350 0.001 0.000 0.292 232 T C 1.633 176.364 174.700 0.050 0.000 1.028 232 T CA -0.044 62.099 62.100 0.071 0.000 1.059 232 T CB 1.352 70.248 68.868 0.046 0.000 0.991 232 T HN 0.418 nan 8.240 nan 0.000 0.531 233 G N 0.698 109.515 108.800 0.029 0.000 2.442 233 G HA2 -0.247 3.713 3.960 0.001 0.000 0.219 233 G HA3 -0.247 3.713 3.960 0.001 0.000 0.219 233 G C 1.545 176.460 174.900 0.024 0.000 1.141 233 G CA 0.817 45.931 45.100 0.023 0.000 0.763 233 G HN 0.870 nan 8.290 nan 0.000 0.554 234 R N 0.530 121.044 120.500 0.023 0.000 2.073 234 R HA 0.010 4.351 4.340 0.001 0.000 0.234 234 R C 2.834 179.152 176.300 0.030 0.000 1.134 234 R CA 1.594 57.708 56.100 0.023 0.000 0.952 234 R CB -0.415 29.897 30.300 0.020 0.000 0.850 234 R HN 0.279 nan 8.270 nan 0.000 0.433 235 A N 0.839 123.682 122.820 0.040 0.000 1.930 235 A HA -0.082 4.239 4.320 0.001 0.000 0.217 235 A C 2.149 179.758 177.584 0.042 0.000 1.175 235 A CA 1.185 53.252 52.037 0.049 0.000 0.627 235 A CB -0.395 18.644 19.000 0.065 0.000 0.815 235 A HN 0.379 nan 8.150 nan 0.000 0.443 236 I N -0.500 120.092 120.570 0.037 0.000 2.394 236 I HA -0.231 3.939 4.170 0.001 0.000 0.251 236 I C 2.789 178.914 176.117 0.014 0.000 1.136 236 I CA 0.976 62.295 61.300 0.032 0.000 1.425 236 I CB -0.129 37.901 38.000 0.050 0.000 1.079 236 I HN 0.369 nan 8.210 nan 0.000 0.425 237 A N 1.480 124.306 122.820 0.009 0.000 1.935 237 A HA -0.114 4.207 4.320 0.001 0.000 0.214 237 A C 2.268 179.833 177.584 -0.032 0.000 1.178 237 A CA 0.839 52.867 52.037 -0.014 0.000 0.640 237 A CB -0.352 18.648 19.000 0.000 0.000 0.825 237 A HN 0.426 nan 8.150 nan 0.000 0.447 238 R N 0.036 120.533 120.500 -0.006 0.000 2.148 238 R HA 0.204 4.544 4.340 0.001 0.000 0.227 238 R C 2.002 178.297 176.300 -0.008 0.000 1.103 238 R CA 1.293 57.391 56.100 -0.003 0.000 0.983 238 R CB -0.678 29.634 30.300 0.019 0.000 0.874 238 R HN 0.279 nan 8.270 nan 0.000 0.451 239 A N 1.251 124.071 122.820 -0.000 0.000 1.898 239 A HA -0.028 4.292 4.320 0.001 0.000 0.216 239 A C 2.324 179.887 177.584 -0.035 0.000 1.181 239 A CA 1.400 53.439 52.037 0.003 0.000 0.620 239 A CB -0.421 18.595 19.000 0.027 0.000 0.819 239 A HN 0.162 nan 8.150 nan 0.000 0.442 240 V N -0.158 119.707 119.914 -0.082 0.000 2.591 240 V HA -0.147 3.973 4.120 0.001 0.000 0.249 240 V C 2.484 178.382 176.094 -0.326 0.000 1.053 240 V CA 1.670 63.861 62.300 -0.181 0.000 1.068 240 V CB -0.742 30.958 31.823 -0.205 0.000 0.689 240 V HN 0.487 nan 8.190 nan 0.000 0.462 241 R N -0.963 119.389 120.500 -0.246 0.000 2.189 241 R HA -0.110 4.230 4.340 0.001 0.000 0.223 241 R C 2.135 178.400 176.300 -0.058 0.000 1.092 241 R CA 1.484 57.483 56.100 -0.168 0.000 0.989 241 R CB -0.505 29.756 30.300 -0.066 0.000 0.876 241 R HN 0.440 nan 8.270 nan 0.000 0.457 242 C N -0.976 118.297 119.300 -0.046 0.000 2.563 242 C HA 0.202 4.662 4.460 0.001 0.000 0.268 242 C C 1.497 176.486 174.990 -0.001 0.000 1.365 242 C CA 0.773 59.784 59.018 -0.012 0.000 1.754 242 C CB -0.153 27.583 27.740 -0.008 0.000 1.932 242 C HN 0.800 nan 8.230 nan 0.000 0.536 243 G N 0.500 109.294 108.800 -0.010 0.000 2.145 243 G HA2 -0.127 3.833 3.960 0.001 0.000 0.145 243 G HA3 -0.127 3.833 3.960 0.001 0.000 0.145 243 G C 0.103 175.029 174.900 0.043 0.000 1.017 243 G CA 0.170 45.285 45.100 0.026 0.000 0.682 243 G HN 0.946 nan 8.290 nan 0.000 0.504 244 V N -1.016 118.917 119.914 0.031 0.000 2.763 244 V HA 0.599 4.719 4.120 0.001 0.000 0.306 244 V C 1.465 177.617 176.094 0.097 0.000 1.059 244 V CA 0.975 63.316 62.300 0.068 0.000 1.138 244 V CB 1.371 33.230 31.823 0.060 0.000 0.940 244 V HN 0.431 nan 8.190 nan 0.000 0.489 245 R N 2.566 123.162 120.500 0.160 0.000 2.105 245 R HA 0.143 4.483 4.340 0.001 0.000 0.214 245 R C 0.868 177.273 176.300 0.176 0.000 1.091 245 R CA 1.071 57.266 56.100 0.159 0.000 1.007 245 R CB 0.085 30.453 30.300 0.114 0.000 0.912 245 R HN 1.002 nan 8.270 nan 0.000 0.450 246 T N -0.912 113.741 114.554 0.164 0.000 2.841 246 T HA 0.476 4.826 4.350 0.001 0.000 0.283 246 T C -0.217 174.538 174.700 0.092 0.000 1.000 246 T CA -0.945 61.232 62.100 0.129 0.000 0.977 246 T CB 1.630 70.540 68.868 0.070 0.000 0.979 246 T HN -0.103 nan 8.240 nan 0.000 0.446 247 I N 3.009 123.606 120.570 0.044 0.000 2.385 247 I HA 0.406 4.577 4.170 0.001 0.000 0.294 247 I C 0.277 176.355 176.117 -0.065 0.000 0.988 247 I CA -0.677 60.623 61.300 0.000 0.000 1.265 247 I CB 1.590 39.585 38.000 -0.009 0.000 1.388 247 I HN 0.740 nan 8.210 nan 0.000 0.480 248 E N 5.937 126.075 120.200 -0.103 0.000 2.214 248 E HA 0.344 4.695 4.350 0.001 0.000 0.274 248 E C 0.413 176.743 176.600 -0.449 0.000 0.977 248 E CA -0.476 55.735 56.400 -0.316 0.000 0.827 248 E CB 1.299 30.839 29.700 -0.266 0.000 1.130 248 E HN 0.548 nan 8.360 nan 0.000 0.394 249 H N 1.816 120.735 119.070 -0.251 0.000 1.919 249 H HA -0.300 4.257 4.556 0.001 0.000 0.090 249 H C 1.073 176.341 175.328 -0.100 0.000 0.609 249 H CA 1.636 57.562 56.048 -0.204 0.000 1.845 249 H CB -1.413 28.055 29.762 -0.489 0.000 2.174 249 H HN 0.879 nan 8.280 nan 0.000 0.951 250 G N 1.672 110.460 108.800 -0.020 0.000 2.198 250 G HA2 -0.359 3.601 3.960 0.001 0.000 0.260 250 G HA3 -0.359 3.601 3.960 0.001 0.000 0.260 250 G C 0.652 175.680 174.900 0.213 0.000 1.025 250 G CA 1.130 46.300 45.100 0.115 0.000 0.769 250 G HN 0.625 nan 8.290 nan 0.000 0.507 251 N N -0.334 118.495 118.700 0.215 0.000 2.381 251 N HA 0.049 4.789 4.740 0.001 0.000 0.182 251 N C 1.561 177.097 175.510 0.043 0.000 1.025 251 N CA 1.014 54.141 53.050 0.128 0.000 0.888 251 N CB -0.045 38.474 38.487 0.054 0.000 0.965 251 N HN 0.565 nan 8.380 nan 0.000 0.438 252 L N 0.819 122.083 121.223 0.070 0.000 3.141 252 L HA 0.307 4.648 4.340 0.001 0.000 0.263 252 L C -0.416 176.446 176.870 -0.014 0.000 1.312 252 L CA -0.498 54.343 54.840 0.002 0.000 1.012 252 L CB 0.109 42.169 42.059 0.003 0.000 1.408 252 L HN -0.101 nan 8.230 nan 0.000 0.559 253 V N -2.124 117.760 119.914 -0.050 0.000 2.843 253 V HA 0.145 4.265 4.120 0.001 0.000 0.305 253 V C 0.138 176.169 176.094 -0.104 0.000 1.065 253 V CA -0.762 61.487 62.300 -0.086 0.000 1.116 253 V CB 0.397 32.083 31.823 -0.229 0.000 0.968 253 V HN 0.408 nan 8.190 nan 0.000 0.487 254 D N 1.957 122.315 120.400 -0.070 0.000 2.440 254 D HA 0.306 4.946 4.640 0.001 0.000 0.258 254 D C 0.903 177.158 176.300 -0.074 0.000 1.092 254 D CA -0.480 53.478 54.000 -0.069 0.000 1.016 254 D CB 0.693 41.470 40.800 -0.038 0.000 1.141 254 D HN 0.636 nan 8.370 nan 0.000 0.552 255 E N 0.039 120.202 120.200 -0.063 0.000 2.358 255 E HA -0.118 4.232 4.350 0.001 0.000 0.195 255 E C 1.689 178.281 176.600 -0.013 0.000 1.010 255 E CA 0.674 57.044 56.400 -0.050 0.000 0.856 255 E CB -0.401 29.270 29.700 -0.047 0.000 0.795 255 E HN 0.482 nan 8.360 nan 0.000 0.504 256 A N 2.133 124.949 122.820 -0.006 0.000 1.877 256 A HA -0.009 4.312 4.320 0.001 0.000 0.216 256 A C 2.521 180.123 177.584 0.030 0.000 1.186 256 A CA 2.230 54.275 52.037 0.013 0.000 0.620 256 A CB -0.709 18.297 19.000 0.010 0.000 0.822 256 A HN 0.393 nan 8.150 nan 0.000 0.443 257 A N -0.324 122.511 122.820 0.024 0.000 1.897 257 A HA 0.249 4.569 4.320 0.001 0.000 0.215 257 A C 2.516 180.145 177.584 0.076 0.000 1.181 257 A CA 1.872 53.934 52.037 0.042 0.000 0.620 257 A CB -1.050 17.970 19.000 0.034 0.000 0.821 257 A HN 1.060 nan 8.150 nan 0.000 0.443 258 A N -0.003 122.855 122.820 0.064 0.000 1.892 258 A HA -0.234 4.086 4.320 0.001 0.000 0.218 258 A C 2.154 179.817 177.584 0.131 0.000 1.188 258 A CA 2.153 54.259 52.037 0.115 0.000 0.631 258 A CB -0.530 18.483 19.000 0.022 0.000 0.822 258 A HN 0.542 nan 8.150 nan 0.000 0.447 259 K N -0.907 119.550 120.400 0.094 0.000 2.032 259 K HA -0.165 4.155 4.320 0.001 0.000 0.209 259 K C 1.944 178.634 176.600 0.150 0.000 1.048 259 K CA 1.645 58.004 56.287 0.120 0.000 0.927 259 K CB -0.329 32.217 32.500 0.077 0.000 0.712 259 K HN 0.338 nan 8.250 nan 0.000 0.441 260 L N 1.244 122.544 121.223 0.127 0.000 2.079 260 L HA -0.169 4.172 4.340 0.001 0.000 0.210 260 L C 2.303 179.297 176.870 0.206 0.000 1.081 260 L CA 1.624 56.566 54.840 0.169 0.000 0.752 260 L CB -0.264 41.864 42.059 0.115 0.000 0.896 260 L HN 0.302 nan 8.230 nan 0.000 0.433 261 M N -1.870 117.816 119.600 0.143 0.000 2.099 261 M HA -0.238 4.243 4.480 0.001 0.000 0.262 261 M C 2.342 178.702 176.300 0.100 0.000 1.067 261 M CA 1.896 57.265 55.300 0.114 0.000 1.124 261 M CB -0.357 32.315 32.600 0.120 0.000 1.353 261 M HN 0.493 nan 8.290 nan 0.000 0.410 262 H N -0.015 119.079 119.070 0.041 0.000 2.321 262 H HA -0.161 4.396 4.556 0.001 0.000 0.300 262 H C 1.771 177.093 175.328 -0.010 0.000 1.087 262 H CA 2.373 58.417 56.048 -0.006 0.000 1.319 262 H CB -0.121 29.642 29.762 0.002 0.000 1.379 262 H HN 0.401 nan 8.280 nan 0.000 0.501 263 E N -0.920 119.185 120.200 -0.159 0.000 2.097 263 E HA -0.227 4.124 4.350 0.001 0.000 0.196 263 E C 1.672 178.126 176.600 -0.244 0.000 1.000 263 E CA 1.581 57.842 56.400 -0.231 0.000 0.804 263 E CB -0.075 29.584 29.700 -0.068 0.000 0.740 263 E HN 0.685 nan 8.360 nan 0.000 0.454 264 H N -1.670 117.321 119.070 -0.131 0.000 2.547 264 H HA 0.144 4.701 4.556 0.001 0.000 0.272 264 H C 1.055 176.311 175.328 -0.121 0.000 0.989 264 H CA 0.852 56.844 56.048 -0.094 0.000 1.214 264 H CB 0.602 30.339 29.762 -0.042 0.000 1.389 264 H HN 0.337 nan 8.280 nan 0.000 0.577 265 G N -0.196 108.538 108.800 -0.110 0.000 2.147 265 G HA2 -0.244 3.716 3.960 0.001 0.000 0.244 265 G HA3 -0.244 3.716 3.960 0.001 0.000 0.244 265 G C 0.274 175.038 174.900 -0.227 0.000 1.005 265 G CA 0.179 45.160 45.100 -0.198 0.000 0.713 265 G HN 0.681 nan 8.290 nan 0.000 0.515 266 A N -0.499 122.249 122.820 -0.120 0.000 2.327 266 A HA 0.818 5.138 4.320 0.001 0.000 0.283 266 A C 0.203 177.693 177.584 -0.157 0.000 1.127 266 A CA -0.353 51.661 52.037 -0.040 0.000 0.810 266 A CB 0.523 19.544 19.000 0.035 0.000 1.066 266 A HN 0.558 nan 8.150 nan 0.000 0.492 267 F N 0.836 120.747 119.950 -0.065 0.000 2.380 267 F HA 0.577 5.104 4.527 0.001 0.000 0.319 267 F C 0.351 176.064 175.800 -0.145 0.000 1.113 267 F CA -0.614 57.328 58.000 -0.098 0.000 1.056 267 F CB 1.409 40.346 39.000 -0.105 0.000 1.289 267 F HN 0.284 nan 8.300 nan 0.000 0.515 268 V N 1.106 121.008 119.914 -0.020 0.000 2.789 268 V HA 0.468 4.588 4.120 0.001 0.000 0.311 268 V C -0.904 175.102 176.094 -0.147 0.000 1.073 268 V CA -0.872 61.301 62.300 -0.211 0.000 0.921 268 V CB 1.946 33.364 31.823 -0.675 0.000 1.009 268 V HN 0.468 nan 8.190 nan 0.000 0.426 269 V N 5.134 124.961 119.914 -0.146 0.000 2.305 269 V HA 0.358 4.478 4.120 0.001 0.000 0.275 269 V C -2.528 173.450 176.094 -0.193 0.000 1.020 269 V CA -1.710 60.509 62.300 -0.134 0.000 0.811 269 V CB 1.397 33.170 31.823 -0.082 0.000 1.031 269 V HN 0.724 nan 8.190 nan 0.000 0.439 270 P HA 0.260 nan 4.420 nan 0.000 0.271 270 P C 0.366 177.601 177.300 -0.108 0.000 1.218 270 P CA 0.039 63.099 63.100 -0.066 0.000 0.780 270 P CB 0.548 32.248 31.700 -0.000 0.000 0.901 271 T N -1.450 113.115 114.554 0.017 0.000 3.516 271 T HA 0.280 4.630 4.350 0.001 0.000 0.245 271 T C 1.055 175.813 174.700 0.096 0.000 1.077 271 T CA -0.402 61.677 62.100 -0.035 0.000 1.222 271 T CB -1.049 67.766 68.868 -0.088 0.000 1.045 271 T HN 0.085 nan 8.240 nan 0.000 0.585 272 L N 0.102 121.399 121.223 0.124 0.000 2.127 272 L HA -0.062 4.278 4.340 0.001 0.000 0.211 272 L C 2.700 179.664 176.870 0.157 0.000 1.089 272 L CA 0.879 55.862 54.840 0.239 0.000 0.757 272 L CB -0.611 41.517 42.059 0.114 0.000 0.899 272 L HN 0.405 nan 8.230 nan 0.000 0.434 273 V N -0.670 119.252 119.914 0.013 0.000 2.407 273 V HA -0.300 3.820 4.120 0.001 0.000 0.248 273 V C 2.562 178.641 176.094 -0.026 0.000 1.055 273 V CA 2.507 64.807 62.300 -0.000 0.000 1.049 273 V CB -0.046 31.777 31.823 0.002 0.000 0.662 273 V HN 0.509 nan 8.190 nan 0.000 0.455 274 T N -1.038 113.445 114.554 -0.119 0.000 2.833 274 T HA -0.174 4.176 4.350 0.001 0.000 0.269 274 T C 1.521 176.075 174.700 -0.244 0.000 1.054 274 T CA 2.011 63.986 62.100 -0.209 0.000 1.135 274 T CB -0.301 68.371 68.868 -0.327 0.000 0.869 274 T HN 0.722 nan 8.240 nan 0.000 0.466 275 Y N 1.143 121.462 120.300 0.031 0.000 2.395 275 Y HA 0.094 4.644 4.550 0.001 0.000 0.293 275 Y C 2.310 178.192 175.900 -0.030 0.000 1.123 275 Y CA 0.422 58.526 58.100 0.008 0.000 1.227 275 Y CB -0.243 38.222 38.460 0.008 0.000 1.012 275 Y HN 0.237 nan 8.280 nan 0.000 0.552 276 D N -0.148 120.290 120.400 0.063 0.000 2.162 276 D HA -0.071 4.570 4.640 0.001 0.000 0.203 276 D C 2.252 178.478 176.300 -0.122 0.000 0.967 276 D CA 1.272 55.249 54.000 -0.038 0.000 0.840 276 D CB -0.421 40.341 40.800 -0.063 0.000 0.972 276 D HN 0.291 nan 8.370 nan 0.000 0.482 277 A N 0.568 123.325 122.820 -0.106 0.000 1.898 277 A HA -0.047 4.273 4.320 0.001 0.000 0.216 277 A C 2.232 179.830 177.584 0.022 0.000 1.181 277 A CA 0.723 52.724 52.037 -0.061 0.000 0.620 277 A CB -0.707 18.347 19.000 0.091 0.000 0.819 277 A HN 0.190 nan 8.150 nan 0.000 0.442 278 L N -0.824 120.413 121.223 0.023 0.000 2.376 278 L HA -0.104 4.237 4.340 0.001 0.000 0.219 278 L C 2.916 179.780 176.870 -0.010 0.000 1.133 278 L CA 0.605 55.467 54.840 0.037 0.000 0.816 278 L CB -0.381 41.704 42.059 0.044 0.000 0.933 278 L HN 0.456 nan 8.230 nan 0.000 0.449 279 A N 0.135 122.927 122.820 -0.047 0.000 1.872 279 A HA -0.180 4.140 4.320 0.001 0.000 0.214 279 A C 2.293 179.775 177.584 -0.170 0.000 1.187 279 A CA 1.489 53.477 52.037 -0.081 0.000 0.614 279 A CB -0.196 18.762 19.000 -0.071 0.000 0.826 279 A HN 0.157 nan 8.150 nan 0.000 0.442 280 K N -0.554 119.655 120.400 -0.319 0.000 2.007 280 K HA -0.013 4.308 4.320 0.001 0.000 0.206 280 K C 0.685 176.934 176.600 -0.586 0.000 1.047 280 K CA 1.414 57.354 56.287 -0.578 0.000 0.937 280 K CB -0.029 31.861 32.500 -1.017 0.000 0.718 280 K HN 0.669 nan 8.250 nan 0.000 0.438 281 H N -1.569 117.447 119.070 -0.090 0.000 2.505 281 H HA 0.319 4.876 4.556 0.001 0.000 0.260 281 H C 0.988 176.247 175.328 -0.115 0.000 1.168 281 H CA 0.132 56.050 56.048 -0.217 0.000 0.945 281 H CB 0.456 30.009 29.762 -0.349 0.000 1.800 281 H HN 0.246 nan 8.280 nan 0.000 0.586 282 G N 1.094 109.893 108.800 -0.002 0.000 2.547 282 G HA2 -0.127 3.833 3.960 0.001 0.000 0.214 282 G HA3 -0.127 3.833 3.960 0.001 0.000 0.214 282 G C 1.696 176.622 174.900 0.042 0.000 1.254 282 G CA 0.862 45.989 45.100 0.044 0.000 0.817 282 G HN 0.423 nan 8.290 nan 0.000 0.551 283 A N 0.195 123.019 122.820 0.006 0.000 2.125 283 A HA 0.022 4.343 4.320 0.001 0.000 0.219 283 A C 2.096 179.678 177.584 -0.003 0.000 1.156 283 A CA 1.952 53.993 52.037 0.007 0.000 0.671 283 A CB -0.370 18.627 19.000 -0.006 0.000 0.794 283 A HN 0.551 nan 8.150 nan 0.000 0.459 284 E N -1.295 118.873 120.200 -0.053 0.000 2.107 284 E HA -0.120 4.231 4.350 0.001 0.000 0.191 284 E C 0.293 176.846 176.600 -0.078 0.000 0.982 284 E CA 0.811 57.131 56.400 -0.132 0.000 0.809 284 E CB -0.074 29.458 29.700 -0.281 0.000 0.756 284 E HN 0.543 nan 8.360 nan 0.000 0.459 285 F N -0.405 119.579 119.950 0.056 0.000 2.639 285 F HA 0.342 4.869 4.527 0.000 0.000 0.300 285 F C 1.284 177.088 175.800 0.006 0.000 1.109 285 F CA 0.433 58.451 58.000 0.031 0.000 1.335 285 F CB 0.923 39.948 39.000 0.041 0.000 1.014 285 F HN 0.183 nan 8.300 nan 0.000 0.537 286 G N 0.357 109.255 108.800 0.163 0.000 2.159 286 G HA2 -0.295 3.665 3.960 0.001 0.000 0.227 286 G HA3 -0.295 3.665 3.960 0.001 0.000 0.227 286 G C 0.463 175.393 174.900 0.050 0.000 0.986 286 G CA -0.069 45.082 45.100 0.086 0.000 0.651 286 G HN 0.293 nan 8.290 nan 0.000 0.523 287 M N 2.488 122.124 119.600 0.060 0.000 2.188 287 M HA 0.398 4.879 4.480 0.001 0.000 0.354 287 M C -1.704 174.614 176.300 0.030 0.000 1.342 287 M CA -1.628 53.692 55.300 0.034 0.000 1.117 287 M CB 0.493 33.120 32.600 0.044 0.000 1.670 287 M HN -0.035 nan 8.290 nan 0.000 0.466 288 P HA -0.053 nan 4.420 nan 0.000 0.263 288 P C -2.404 174.911 177.300 0.025 0.000 1.162 288 P CA -0.564 62.550 63.100 0.023 0.000 0.758 288 P CB -0.362 31.355 31.700 0.028 0.000 0.773 289 P HA -0.186 nan 4.420 nan 0.000 0.218 289 P C 1.236 178.544 177.300 0.014 0.000 1.146 289 P CA 1.498 64.606 63.100 0.013 0.000 0.813 289 P CB -0.075 31.631 31.700 0.009 0.000 0.778 290 E N -1.271 118.941 120.200 0.019 0.000 2.479 290 E HA 0.066 4.416 4.350 0.001 0.000 0.193 290 E C 1.299 177.915 176.600 0.027 0.000 1.049 290 E CA 0.573 56.984 56.400 0.018 0.000 0.870 290 E CB -0.549 29.162 29.700 0.018 0.000 0.944 290 E HN 0.084 nan 8.360 nan 0.000 0.492 291 S N 0.500 116.223 115.700 0.037 0.000 2.425 291 S HA -0.009 4.462 4.470 0.001 0.000 0.225 291 S C 1.927 176.553 174.600 0.042 0.000 1.024 291 S CA 0.808 59.039 58.200 0.052 0.000 0.951 291 S CB 0.165 63.406 63.200 0.068 0.000 0.796 291 S HN 0.271 nan 8.310 nan 0.000 0.498 292 V N 1.533 121.465 119.914 0.030 0.000 3.041 292 V HA 0.076 4.196 4.120 0.001 0.000 0.260 292 V C 2.402 178.500 176.094 0.006 0.000 1.105 292 V CA 1.068 63.380 62.300 0.021 0.000 1.125 292 V CB -1.349 30.481 31.823 0.012 0.000 0.730 292 V HN 0.436 nan 8.190 nan 0.000 0.479 293 A N 0.460 123.281 122.820 0.002 0.000 1.933 293 A HA -0.182 4.139 4.320 0.001 0.000 0.218 293 A C 2.343 179.916 177.584 -0.019 0.000 1.175 293 A CA 1.854 53.885 52.037 -0.009 0.000 0.628 293 A CB -0.406 18.589 19.000 -0.008 0.000 0.814 293 A HN 0.503 nan 8.150 nan 0.000 0.444 294 K N -0.816 119.576 120.400 -0.014 0.000 2.288 294 K HA 0.052 4.372 4.320 0.001 0.000 0.201 294 K C 1.584 178.151 176.600 -0.055 0.000 1.048 294 K CA 0.793 57.056 56.287 -0.040 0.000 0.956 294 K CB -0.066 32.417 32.500 -0.028 0.000 0.746 294 K HN 0.273 nan 8.250 nan 0.000 0.461 295 V N 0.677 120.585 119.914 -0.009 0.000 3.041 295 V HA -0.088 4.032 4.120 0.001 0.000 0.260 295 V C 1.906 177.989 176.094 -0.017 0.000 1.105 295 V CA 1.348 63.664 62.300 0.028 0.000 1.125 295 V CB -0.067 31.810 31.823 0.091 0.000 0.730 295 V HN 0.302 nan 8.190 nan 0.000 0.479 296 A N 0.439 123.235 122.820 -0.040 0.000 1.902 296 A HA -0.198 4.122 4.320 0.001 0.000 0.217 296 A C 2.532 180.064 177.584 -0.087 0.000 1.181 296 A CA 2.431 54.436 52.037 -0.053 0.000 0.623 296 A CB -0.742 18.229 19.000 -0.047 0.000 0.818 296 A HN 0.761 nan 8.150 nan 0.000 0.443 297 S N -0.096 115.535 115.700 -0.115 0.000 2.395 297 S HA -0.082 4.388 4.470 0.001 0.000 0.225 297 S C 1.740 176.221 174.600 -0.199 0.000 1.027 297 S CA 1.241 59.356 58.200 -0.141 0.000 0.965 297 S CB -1.081 62.035 63.200 -0.140 0.000 0.812 297 S HN 0.785 nan 8.310 nan 0.000 0.482 298 V N 1.606 121.347 119.914 -0.289 0.000 2.548 298 V HA -0.124 3.997 4.120 0.001 0.000 0.249 298 V C 2.598 178.442 176.094 -0.417 0.000 1.055 298 V CA 1.292 63.336 62.300 -0.426 0.000 1.065 298 V CB -1.655 29.751 31.823 -0.695 0.000 0.681 298 V HN 0.674 nan 8.190 nan 0.000 0.462 299 Q N 0.171 119.778 119.800 -0.323 0.000 2.297 299 Q HA -0.120 4.220 4.340 0.001 0.000 0.204 299 Q C 2.072 177.995 176.000 -0.128 0.000 0.962 299 Q CA 1.053 56.728 55.803 -0.212 0.000 0.879 299 Q CB -0.462 28.240 28.738 -0.061 0.000 0.947 299 Q HN 0.605 nan 8.270 nan 0.000 0.462 300 Q N 1.910 121.636 119.800 -0.123 0.000 1.927 300 Q HA -0.162 4.179 4.340 0.001 0.000 0.210 300 Q C 1.773 177.723 176.000 -0.084 0.000 1.001 300 Q CA 1.681 57.431 55.803 -0.089 0.000 0.862 300 Q CB -0.480 28.206 28.738 -0.087 0.000 0.934 300 Q HN 0.275 nan 8.270 nan 0.000 0.420 301 K N 0.530 120.871 120.400 -0.099 0.000 2.574 301 K HA -0.029 4.291 4.320 0.001 0.000 0.193 301 K C 1.841 178.396 176.600 -0.075 0.000 1.035 301 K CA 0.700 56.936 56.287 -0.085 0.000 0.982 301 K CB -0.598 31.848 32.500 -0.089 0.000 0.795 301 K HN 0.419 nan 8.250 nan 0.000 0.491 302 G N 0.255 109.002 108.800 -0.087 0.000 2.433 302 G HA2 -0.273 3.688 3.960 0.001 0.000 0.216 302 G HA3 -0.273 3.688 3.960 0.001 0.000 0.216 302 G C 1.542 176.440 174.900 -0.004 0.000 1.186 302 G CA 0.524 45.591 45.100 -0.055 0.000 0.779 302 G HN 0.235 nan 8.290 nan 0.000 0.543 303 R N 0.070 120.565 120.500 -0.009 0.000 2.083 303 R HA -0.042 4.298 4.340 0.001 0.000 0.237 303 R C 2.523 178.822 176.300 -0.002 0.000 1.137 303 R CA 1.571 57.675 56.100 0.006 0.000 0.951 303 R CB -0.300 30.000 30.300 0.000 0.000 0.851 303 R HN 0.500 nan 8.270 nan 0.000 0.434 304 E N -0.099 120.086 120.200 -0.025 0.000 2.160 304 E HA -0.198 4.153 4.350 0.001 0.000 0.195 304 E C 1.754 178.315 176.600 -0.065 0.000 0.991 304 E CA 1.546 57.921 56.400 -0.041 0.000 0.810 304 E CB 0.051 29.719 29.700 -0.053 0.000 0.742 304 E HN 0.402 nan 8.360 nan 0.000 0.466 305 S N 0.249 115.905 115.700 -0.072 0.000 2.383 305 S HA -0.160 4.310 4.470 0.001 0.000 0.227 305 S C 1.998 176.531 174.600 -0.111 0.000 1.026 305 S CA 0.697 58.799 58.200 -0.163 0.000 0.981 305 S CB -0.376 62.765 63.200 -0.099 0.000 0.818 305 S HN 0.178 nan 8.310 nan 0.000 0.472 306 L N 2.006 123.271 121.223 0.071 0.000 2.081 306 L HA -0.075 4.266 4.340 0.001 0.000 0.212 306 L C 2.696 179.624 176.870 0.097 0.000 1.080 306 L CA 1.828 56.764 54.840 0.161 0.000 0.754 306 L CB -0.994 41.130 42.059 0.109 0.000 0.893 306 L HN 0.433 nan 8.230 nan 0.000 0.433 307 E N -0.813 119.398 120.200 0.018 0.000 2.072 307 E HA -0.165 4.185 4.350 0.001 0.000 0.190 307 E C 2.313 178.893 176.600 -0.034 0.000 0.982 307 E CA 1.033 57.432 56.400 -0.002 0.000 0.803 307 E CB -0.102 29.587 29.700 -0.018 0.000 0.755 307 E HN 0.447 nan 8.360 nan 0.000 0.453 308 I N 0.365 120.866 120.570 -0.115 0.000 2.208 308 I HA -0.295 3.875 4.170 0.001 0.000 0.245 308 I C 1.972 178.007 176.117 -0.136 0.000 1.097 308 I CA 1.193 62.386 61.300 -0.178 0.000 1.363 308 I CB -0.371 37.446 38.000 -0.305 0.000 1.051 308 I HN 0.153 nan 8.210 nan 0.000 0.413 309 Y N 0.966 121.262 120.300 -0.007 0.000 2.200 309 Y HA -0.137 4.414 4.550 0.001 0.000 0.290 309 Y C 2.714 178.604 175.900 -0.016 0.000 1.137 309 Y CA 0.949 59.046 58.100 -0.005 0.000 1.163 309 Y CB -1.027 37.436 38.460 0.005 0.000 0.988 309 Y HN 0.097 nan 8.280 nan 0.000 0.518 310 A N 0.295 123.201 122.820 0.143 0.000 1.933 310 A HA -0.189 4.131 4.320 0.001 0.000 0.218 310 A C 2.088 179.680 177.584 0.013 0.000 1.175 310 A CA 1.843 53.920 52.037 0.066 0.000 0.628 310 A CB -0.629 18.403 19.000 0.054 0.000 0.814 310 A HN 0.408 nan 8.150 nan 0.000 0.444 311 N N 0.377 119.076 118.700 -0.002 0.000 2.188 311 N HA -0.049 4.691 4.740 0.001 0.000 0.184 311 N C 1.714 177.187 175.510 -0.061 0.000 1.018 311 N CA 1.477 54.507 53.050 -0.033 0.000 0.858 311 N CB -0.475 37.990 38.487 -0.036 0.000 0.989 311 N HN 0.461 nan 8.380 nan 0.000 0.426 312 A N -0.063 122.730 122.820 -0.045 0.000 2.119 312 A HA 0.332 4.652 4.320 0.001 0.000 0.216 312 A C 1.288 178.743 177.584 -0.214 0.000 1.152 312 A CA 0.931 52.922 52.037 -0.078 0.000 0.708 312 A CB -0.414 18.596 19.000 0.018 0.000 0.805 312 A HN 0.317 nan 8.150 nan 0.000 0.460 313 G N -0.830 107.892 108.800 -0.129 0.000 2.291 313 G HA2 -0.116 3.845 3.960 0.001 0.000 0.271 313 G HA3 -0.116 3.845 3.960 0.001 0.000 0.271 313 G C -0.149 174.746 174.900 -0.008 0.000 1.099 313 G CA 0.038 45.044 45.100 -0.157 0.000 0.919 313 G HN 0.859 nan 8.290 nan 0.000 0.496 314 V N 0.078 120.031 119.914 0.064 0.000 2.407 314 V HA 0.408 4.529 4.120 0.001 0.000 0.278 314 V C 0.916 176.997 176.094 -0.021 0.000 1.037 314 V CA -0.907 61.425 62.300 0.053 0.000 0.900 314 V CB 1.458 33.347 31.823 0.109 0.000 0.983 314 V HN 0.404 nan 8.190 nan 0.000 0.459 315 K N 4.485 124.823 120.400 -0.103 0.000 2.489 315 K HA 0.277 4.598 4.320 0.001 0.000 0.278 315 K C -0.291 176.313 176.600 0.007 0.000 1.000 315 K CA 0.739 56.997 56.287 -0.048 0.000 1.012 315 K CB 0.259 32.696 32.500 -0.105 0.000 0.903 315 K HN 0.594 nan 8.250 nan 0.000 0.485 316 M N 2.099 121.727 119.600 0.047 0.000 2.181 316 M HA 0.314 4.794 4.480 0.001 0.000 0.323 316 M C 0.226 176.573 176.300 0.079 0.000 1.004 316 M CA -0.613 54.696 55.300 0.015 0.000 0.941 316 M CB 2.100 34.701 32.600 0.001 0.000 1.579 316 M HN 0.747 nan 8.290 nan 0.000 0.427 317 G N 1.802 110.640 108.800 0.064 0.000 2.477 317 G HA2 0.536 4.497 3.960 0.001 0.000 0.304 317 G HA3 0.536 4.497 3.960 0.001 0.000 0.304 317 G C -1.433 173.525 174.900 0.097 0.000 1.175 317 G CA -0.452 44.702 45.100 0.090 0.000 0.907 317 G HN 0.610 nan 8.290 nan 0.000 0.509 318 F N 0.606 120.554 119.950 -0.003 0.000 2.412 318 F HA 0.581 5.109 4.527 0.001 0.000 0.348 318 F C 0.587 176.370 175.800 -0.029 0.000 1.102 318 F CA 0.366 58.343 58.000 -0.037 0.000 1.196 318 F CB 1.301 40.272 39.000 -0.048 0.000 1.144 318 F HN 0.589 nan 8.300 nan 0.000 0.541 319 G N 3.046 111.566 108.800 -0.467 0.000 2.746 319 G HA2 0.424 4.385 3.960 0.001 0.000 0.297 319 G HA3 0.424 4.385 3.960 0.001 0.000 0.297 319 G C -0.938 173.731 174.900 -0.385 0.000 1.426 319 G CA -0.415 44.537 45.100 -0.246 0.000 0.989 319 G HN 0.682 nan 8.290 nan 0.000 0.520 320 S N 0.399 116.009 115.700 -0.150 0.000 2.431 320 S HA 0.196 4.666 4.470 0.001 0.000 0.210 320 S C 0.813 175.416 174.600 0.006 0.000 1.013 320 S CA 0.783 58.931 58.200 -0.087 0.000 0.920 320 S CB -0.099 63.107 63.200 0.010 0.000 0.882 320 S HN 0.878 nan 8.310 nan 0.000 0.567 321 D N 0.595 121.090 120.400 0.159 0.000 2.775 321 D HA -0.118 4.522 4.640 0.001 0.000 0.235 321 D C -0.972 175.441 176.300 0.188 0.000 1.120 321 D CA 0.199 54.384 54.000 0.308 0.000 0.708 321 D CB -1.843 39.100 40.800 0.238 0.000 1.084 321 D HN 0.271 nan 8.370 nan 0.000 0.434 322 L N -0.091 121.238 121.223 0.176 0.000 2.375 322 L HA 0.535 4.876 4.340 0.001 0.000 0.271 322 L C 0.732 177.465 176.870 -0.227 0.000 1.107 322 L CA -0.679 54.188 54.840 0.045 0.000 0.806 322 L CB 0.986 43.128 42.059 0.139 0.000 1.146 322 L HN 0.009 nan 8.230 nan 0.000 0.447 323 L N 1.560 122.616 121.223 -0.279 0.000 2.346 323 L HA 0.773 5.114 4.340 0.001 0.000 0.274 323 L C 0.805 177.426 176.870 -0.415 0.000 1.007 323 L CA -0.569 54.043 54.840 -0.381 0.000 0.818 323 L CB 1.469 43.419 42.059 -0.181 0.000 1.284 323 L HN 0.849 nan 8.230 nan 0.000 0.424 324 G N 1.862 110.404 108.800 -0.430 0.000 2.547 324 G HA2 -0.285 3.675 3.960 0.001 0.000 0.271 324 G HA3 -0.285 3.675 3.960 0.001 0.000 0.271 324 G C 0.705 175.432 174.900 -0.289 0.000 1.209 324 G CA 0.403 45.331 45.100 -0.287 0.000 0.959 324 G HN 0.857 nan 8.290 nan 0.000 0.563 325 E N 0.457 120.429 120.200 -0.380 0.000 2.338 325 E HA -0.012 4.338 4.350 0.001 0.000 0.197 325 E C 2.501 178.938 176.600 -0.271 0.000 1.007 325 E CA 1.337 57.505 56.400 -0.386 0.000 0.849 325 E CB -0.207 29.102 29.700 -0.651 0.000 0.774 325 E HN 0.669 nan 8.360 nan 0.000 0.506 326 M N 0.457 119.959 119.600 -0.163 0.000 2.700 326 M HA -0.028 4.452 4.480 0.001 0.000 0.249 326 M C 1.516 177.883 176.300 0.113 0.000 1.082 326 M CA 0.722 56.099 55.300 0.129 0.000 1.077 326 M CB -0.458 32.308 32.600 0.278 0.000 1.477 326 M HN 0.206 nan 8.290 nan 0.000 0.529 327 H N -0.339 118.719 119.070 -0.021 0.000 2.457 327 H HA -0.105 4.451 4.556 0.001 0.000 0.297 327 H C 2.167 177.469 175.328 -0.043 0.000 1.092 327 H CA 0.910 56.949 56.048 -0.015 0.000 1.309 327 H CB 0.252 29.990 29.762 -0.041 0.000 1.382 327 H HN 0.488 nan 8.280 nan 0.000 0.535 328 A N 0.579 123.373 122.820 -0.043 0.000 1.978 328 A HA -0.178 4.143 4.320 0.001 0.000 0.220 328 A C 1.549 179.062 177.584 -0.118 0.000 1.170 328 A CA 1.117 53.051 52.037 -0.171 0.000 0.636 328 A CB -0.850 17.924 19.000 -0.375 0.000 0.810 328 A HN 0.406 nan 8.150 nan 0.000 0.448 329 F N 0.194 120.221 119.950 0.129 0.000 2.754 329 F HA 0.013 4.540 4.527 0.000 0.000 0.303 329 F C 2.092 177.982 175.800 0.150 0.000 1.196 329 F CA 0.618 58.700 58.000 0.138 0.000 1.416 329 F CB -0.349 38.731 39.000 0.133 0.000 1.092 329 F HN 0.387 nan 8.300 nan 0.000 0.541 330 Q N 0.512 120.475 119.800 0.272 0.000 2.112 330 Q HA -0.217 4.124 4.340 0.001 0.000 0.206 330 Q C 1.982 178.191 176.000 0.349 0.000 0.987 330 Q CA 2.219 58.158 55.803 0.227 0.000 0.858 330 Q CB -0.044 28.757 28.738 0.105 0.000 0.905 330 Q HN 0.344 nan 8.270 nan 0.000 0.420 331 S N -0.508 115.446 115.700 0.423 0.000 2.522 331 S HA 0.026 4.496 4.470 0.001 0.000 0.227 331 S C 1.647 176.530 174.600 0.472 0.000 0.986 331 S CA 0.479 59.008 58.200 0.549 0.000 0.929 331 S CB 0.104 63.599 63.200 0.491 0.000 0.769 331 S HN 0.630 nan 8.310 nan 0.000 0.529 332 G N 1.740 110.752 108.800 0.352 0.000 2.479 332 G HA2 -0.246 3.714 3.960 0.001 0.000 0.220 332 G HA3 -0.246 3.714 3.960 0.001 0.000 0.220 332 G C 1.230 176.256 174.900 0.211 0.000 1.115 332 G CA 0.975 46.237 45.100 0.271 0.000 0.757 332 G HN 0.528 nan 8.290 nan 0.000 0.560 333 E N -0.091 120.208 120.200 0.164 0.000 2.204 333 E HA -0.032 4.318 4.350 0.001 0.000 0.194 333 E C 1.859 178.520 176.600 0.102 0.000 0.989 333 E CA 0.395 56.775 56.400 -0.033 0.000 0.824 333 E CB -0.324 29.080 29.700 -0.494 0.000 0.756 333 E HN 0.397 nan 8.360 nan 0.000 0.477 334 F N 0.711 120.885 119.950 0.374 0.000 2.046 334 F HA -0.109 4.418 4.527 0.001 0.000 0.297 334 F C 2.581 178.463 175.800 0.136 0.000 1.123 334 F CA 1.747 59.907 58.000 0.265 0.000 1.199 334 F CB -0.626 38.449 39.000 0.125 0.000 0.972 334 F HN 0.026 nan 8.300 nan 0.000 0.474 335 R N 0.415 121.107 120.500 0.320 0.000 2.096 335 R HA -0.150 4.191 4.340 0.001 0.000 0.235 335 R C 2.241 178.624 176.300 0.138 0.000 1.127 335 R CA 1.539 57.752 56.100 0.188 0.000 0.968 335 R CB -0.501 29.891 30.300 0.153 0.000 0.861 335 R HN 0.306 nan 8.270 nan 0.000 0.440 336 I N -0.049 120.595 120.570 0.123 0.000 2.286 336 I HA -0.274 3.897 4.170 0.001 0.000 0.248 336 I C 2.386 178.549 176.117 0.077 0.000 1.115 336 I CA 1.325 62.672 61.300 0.079 0.000 1.392 336 I CB -0.215 37.817 38.000 0.053 0.000 1.065 336 I HN 0.161 nan 8.210 nan 0.000 0.418 337 R N 0.670 121.227 120.500 0.096 0.000 2.075 337 R HA 0.006 4.347 4.340 0.001 0.000 0.226 337 R C 2.533 178.897 176.300 0.107 0.000 1.114 337 R CA 1.144 57.302 56.100 0.097 0.000 0.972 337 R CB -0.383 29.984 30.300 0.111 0.000 0.869 337 R HN 0.314 nan 8.270 nan 0.000 0.437 338 A N 1.554 124.453 122.820 0.131 0.000 1.917 338 A HA -0.239 4.081 4.320 0.001 0.000 0.219 338 A C 1.823 179.452 177.584 0.074 0.000 1.182 338 A CA 1.633 53.733 52.037 0.105 0.000 0.633 338 A CB -0.392 18.673 19.000 0.108 0.000 0.819 338 A HN 0.337 nan 8.150 nan 0.000 0.448 339 E N -0.858 119.383 120.200 0.069 0.000 2.268 339 E HA -0.057 4.294 4.350 0.001 0.000 0.195 339 E C 1.716 178.342 176.600 0.043 0.000 0.995 339 E CA 1.086 57.517 56.400 0.051 0.000 0.836 339 E CB -0.021 29.708 29.700 0.047 0.000 0.763 339 E HN 0.516 nan 8.360 nan 0.000 0.491 340 V N 0.262 120.205 119.914 0.048 0.000 2.627 340 V HA 0.064 4.184 4.120 0.001 0.000 0.239 340 V C 0.780 176.899 176.094 0.042 0.000 1.077 340 V CA 0.505 62.830 62.300 0.041 0.000 1.103 340 V CB 0.018 31.867 31.823 0.042 0.000 0.802 340 V HN 0.048 nan 8.190 nan 0.000 0.482 341 L N 0.195 121.451 121.223 0.054 0.000 2.334 341 L HA 0.777 5.117 4.340 0.001 0.000 0.272 341 L C 0.828 177.731 176.870 0.055 0.000 1.020 341 L CA -0.546 54.325 54.840 0.053 0.000 0.812 341 L CB 0.570 42.666 42.059 0.063 0.000 1.264 341 L HN 0.193 nan 8.230 nan 0.000 0.439 342 G N 0.587 109.415 108.800 0.046 0.000 2.568 342 G HA2 -0.083 3.877 3.960 0.001 0.000 0.231 342 G HA3 -0.083 3.877 3.960 0.001 0.000 0.231 342 G C 0.734 175.668 174.900 0.056 0.000 1.261 342 G CA -0.233 44.894 45.100 0.044 0.000 0.855 342 G HN 0.923 nan 8.290 nan 0.000 0.576 343 N N 1.281 120.010 118.700 0.049 0.000 2.571 343 N HA -0.079 4.661 4.740 0.001 0.000 0.189 343 N C 1.728 177.264 175.510 0.044 0.000 1.154 343 N CA 0.154 53.237 53.050 0.055 0.000 0.907 343 N CB -0.006 38.502 38.487 0.036 0.000 0.977 343 N HN 0.439 nan 8.380 nan 0.000 0.449 344 L N 0.223 121.470 121.223 0.039 0.000 2.027 344 L HA -0.097 4.243 4.340 0.001 0.000 0.206 344 L C 2.233 179.141 176.870 0.063 0.000 1.074 344 L CA 1.624 56.488 54.840 0.039 0.000 0.745 344 L CB -0.222 41.855 42.059 0.031 0.000 0.898 344 L HN 0.124 nan 8.230 nan 0.000 0.433 345 E N -0.001 120.242 120.200 0.071 0.000 2.085 345 E HA -0.233 4.118 4.350 0.001 0.000 0.194 345 E C 2.059 178.737 176.600 0.129 0.000 0.994 345 E CA 1.679 58.132 56.400 0.088 0.000 0.801 345 E CB -0.114 29.633 29.700 0.079 0.000 0.743 345 E HN 0.530 nan 8.360 nan 0.000 0.453 346 A N 0.030 122.942 122.820 0.153 0.000 1.933 346 A HA -0.144 4.176 4.320 0.001 0.000 0.218 346 A C 2.178 179.952 177.584 0.317 0.000 1.175 346 A CA 1.264 53.452 52.037 0.251 0.000 0.628 346 A CB -0.558 18.612 19.000 0.283 0.000 0.814 346 A HN 0.308 nan 8.150 nan 0.000 0.444 347 L N -1.449 119.889 121.223 0.192 0.000 2.240 347 L HA -0.054 4.286 4.340 0.001 0.000 0.211 347 L C 2.774 179.733 176.870 0.148 0.000 1.106 347 L CA 0.582 55.507 54.840 0.142 0.000 0.793 347 L CB -0.367 41.703 42.059 0.017 0.000 0.927 347 L HN 0.326 nan 8.230 nan 0.000 0.446 348 R N -0.035 120.543 120.500 0.129 0.000 2.096 348 R HA -0.138 4.203 4.340 0.001 0.000 0.235 348 R C 2.576 178.960 176.300 0.140 0.000 1.127 348 R CA 1.689 57.858 56.100 0.115 0.000 0.968 348 R CB -0.366 29.991 30.300 0.095 0.000 0.861 348 R HN 0.457 nan 8.270 nan 0.000 0.440 349 S N 0.154 115.960 115.700 0.176 0.000 2.423 349 S HA -0.040 4.431 4.470 0.001 0.000 0.231 349 S C 1.808 176.541 174.600 0.222 0.000 1.014 349 S CA 1.012 59.332 58.200 0.199 0.000 0.965 349 S CB 0.161 63.502 63.200 0.235 0.000 0.785 349 S HN 0.313 nan 8.310 nan 0.000 0.495 350 A N 0.783 123.716 122.820 0.188 0.000 2.387 350 A HA 0.450 4.771 4.320 0.001 0.000 0.234 350 A C 1.631 179.311 177.584 0.159 0.000 1.253 350 A CA 0.584 52.679 52.037 0.096 0.000 0.894 350 A CB -0.259 18.617 19.000 -0.206 0.000 0.963 350 A HN 0.715 nan 8.150 nan 0.000 0.508 351 T N -4.498 110.145 114.554 0.148 0.000 3.212 351 T HA 0.039 4.389 4.350 0.001 0.000 0.157 351 T C 1.870 176.625 174.700 0.092 0.000 0.908 351 T CA 1.132 63.308 62.100 0.126 0.000 0.954 351 T CB -0.832 68.110 68.868 0.123 0.000 1.709 351 T HN 0.255 nan 8.240 nan 0.000 0.335 352 T N 1.337 115.942 114.554 0.084 0.000 2.777 352 T HA -0.024 4.327 4.350 0.001 0.000 0.266 352 T C 2.095 176.839 174.700 0.073 0.000 1.040 352 T CA 1.433 63.574 62.100 0.067 0.000 1.141 352 T CB -1.183 67.722 68.868 0.061 0.000 0.868 352 T HN 0.224 nan 8.240 nan 0.000 0.444 353 V N 2.330 122.301 119.914 0.096 0.000 2.407 353 V HA -0.028 4.093 4.120 0.001 0.000 0.248 353 V C 3.252 179.381 176.094 0.057 0.000 1.055 353 V CA 1.494 63.866 62.300 0.121 0.000 1.049 353 V CB -1.515 30.398 31.823 0.151 0.000 0.662 353 V HN 0.676 nan 8.190 nan 0.000 0.455 354 A N 0.203 123.055 122.820 0.054 0.000 1.897 354 A HA 0.012 4.332 4.320 0.001 0.000 0.215 354 A C 2.430 179.983 177.584 -0.052 0.000 1.181 354 A CA 1.762 53.807 52.037 0.014 0.000 0.620 354 A CB -0.752 18.304 19.000 0.093 0.000 0.821 354 A HN 0.553 nan 8.150 nan 0.000 0.443 355 A N -0.305 122.507 122.820 -0.013 0.000 1.972 355 A HA -0.188 4.132 4.320 0.001 0.000 0.219 355 A C 1.982 179.505 177.584 -0.103 0.000 1.169 355 A CA 1.833 53.848 52.037 -0.037 0.000 0.635 355 A CB -0.499 18.507 19.000 0.010 0.000 0.810 355 A HN 0.677 nan 8.150 nan 0.000 0.446 356 E N -0.222 119.923 120.200 -0.093 0.000 2.051 356 E HA -0.166 4.184 4.350 0.001 0.000 0.192 356 E C 1.860 178.224 176.600 -0.393 0.000 0.991 356 E CA 1.209 57.527 56.400 -0.137 0.000 0.799 356 E CB -0.216 29.499 29.700 0.025 0.000 0.748 356 E HN 0.661 nan 8.360 nan 0.000 0.449 357 I N 0.808 121.053 120.570 -0.541 0.000 2.127 357 I HA -0.249 3.921 4.170 0.001 0.000 0.241 357 I C 2.309 178.063 176.117 -0.604 0.000 1.075 357 I CA 1.334 62.148 61.300 -0.810 0.000 1.334 357 I CB -0.205 37.442 38.000 -0.589 0.000 1.040 357 I HN 0.185 nan 8.210 nan 0.000 0.405 358 V N -1.460 118.199 119.914 -0.426 0.000 3.592 358 V HA 0.087 4.208 4.120 0.001 0.000 0.272 358 V C 0.523 176.375 176.094 -0.403 0.000 1.228 358 V CA 0.252 62.255 62.300 -0.495 0.000 1.173 358 V CB -1.243 30.107 31.823 -0.788 0.000 0.873 358 V HN 0.631 nan 8.190 nan 0.000 0.476 359 N N 0.623 119.142 118.700 -0.301 0.000 2.758 359 N HA -0.162 4.578 4.740 0.001 0.000 0.248 359 N C 0.298 175.749 175.510 -0.097 0.000 1.076 359 N CA 1.283 54.230 53.050 -0.172 0.000 0.696 359 N CB -0.960 37.459 38.487 -0.114 0.000 0.979 359 N HN 0.537 nan 8.380 nan 0.000 0.550 360 M N -0.467 119.080 119.600 -0.088 0.000 2.625 360 M HA 0.059 4.540 4.480 0.001 0.000 0.396 360 M C 0.687 176.988 176.300 0.002 0.000 1.174 360 M CA 0.080 55.370 55.300 -0.017 0.000 0.898 360 M CB 0.356 32.969 32.600 0.021 0.000 1.450 360 M HN 0.242 nan 8.290 nan 0.000 0.522 361 Q N -0.120 119.675 119.800 -0.008 0.000 2.259 361 Q HA 0.492 4.833 4.340 0.001 0.000 0.246 361 Q C 0.883 176.892 176.000 0.015 0.000 0.920 361 Q CA 1.155 56.964 55.803 0.009 0.000 0.895 361 Q CB 1.499 30.245 28.738 0.013 0.000 1.220 361 Q HN 0.516 nan 8.270 nan 0.000 0.439 362 G N 2.177 110.989 108.800 0.019 0.000 2.458 362 G HA2 -0.360 3.601 3.960 0.001 0.000 0.237 362 G HA3 -0.360 3.601 3.960 0.001 0.000 0.237 362 G C 0.903 175.816 174.900 0.022 0.000 1.113 362 G CA 0.656 45.767 45.100 0.019 0.000 0.655 362 G HN 0.591 nan 8.290 nan 0.000 0.513 363 Q N -0.010 119.806 119.800 0.027 0.000 2.134 363 Q HA 0.545 4.886 4.340 0.001 0.000 0.195 363 Q C 1.471 177.494 176.000 0.038 0.000 0.958 363 Q CA 1.108 56.932 55.803 0.034 0.000 0.840 363 Q CB 0.080 28.846 28.738 0.047 0.000 0.918 363 Q HN 0.669 nan 8.270 nan 0.000 0.467 364 L N -2.850 118.399 121.223 0.044 0.000 2.256 364 L HA 0.617 4.958 4.340 0.001 0.000 0.261 364 L C 0.755 177.649 176.870 0.040 0.000 1.022 364 L CA -0.438 54.431 54.840 0.047 0.000 0.828 364 L CB 1.820 43.927 42.059 0.080 0.000 1.374 364 L HN 0.349 nan 8.230 nan 0.000 0.436 365 G N 0.248 109.073 108.800 0.041 0.000 2.184 365 G HA2 -0.215 3.746 3.960 0.001 0.000 0.264 365 G HA3 -0.215 3.746 3.960 0.001 0.000 0.264 365 G C -0.432 174.490 174.900 0.037 0.000 0.975 365 G CA 0.283 45.412 45.100 0.049 0.000 0.642 365 G HN 0.507 nan 8.290 nan 0.000 0.536 366 V N 0.960 120.888 119.914 0.024 0.000 2.777 366 V HA 0.593 4.714 4.120 0.001 0.000 0.306 366 V C -0.281 175.816 176.094 0.006 0.000 1.112 366 V CA -1.089 61.221 62.300 0.016 0.000 0.917 366 V CB 1.689 33.523 31.823 0.019 0.000 1.018 366 V HN 0.338 nan 8.190 nan 0.000 0.426 367 I N 6.709 127.279 120.570 -0.001 0.000 2.260 367 I HA 0.629 4.800 4.170 0.001 0.000 0.297 367 I C 0.475 176.593 176.117 0.002 0.000 1.143 367 I CA 0.332 61.629 61.300 -0.005 0.000 1.271 367 I CB 0.425 38.416 38.000 -0.014 0.000 1.461 367 I HN 0.728 nan 8.210 nan 0.000 0.530 368 A N 5.388 128.213 122.820 0.007 0.000 2.532 368 A HA 0.727 5.047 4.320 0.001 0.000 0.290 368 A C -0.600 176.992 177.584 0.013 0.000 1.143 368 A CA -0.573 51.471 52.037 0.012 0.000 0.728 368 A CB 1.409 20.416 19.000 0.012 0.000 1.317 368 A HN 0.207 nan 8.150 nan 0.000 0.414 369 V N 1.083 121.006 119.914 0.016 0.000 2.529 369 V HA 0.436 4.556 4.120 0.001 0.000 0.292 369 V C 1.531 177.632 176.094 0.012 0.000 1.028 369 V CA 1.900 64.209 62.300 0.014 0.000 1.074 369 V CB 0.202 32.034 31.823 0.015 0.000 0.958 369 V HN 2.196 nan 8.190 nan 0.000 0.481 370 G N 3.615 112.421 108.800 0.010 0.000 2.195 370 G HA2 -0.118 3.842 3.960 0.001 0.000 0.246 370 G HA3 -0.118 3.842 3.960 0.001 0.000 0.246 370 G C 0.426 175.333 174.900 0.011 0.000 0.984 370 G CA 0.205 45.310 45.100 0.010 0.000 0.633 370 G HN 1.428 nan 8.290 nan 0.000 0.525 371 A N -0.016 122.810 122.820 0.011 0.000 2.313 371 A HA 0.734 5.054 4.320 0.001 0.000 0.261 371 A C 0.646 178.235 177.584 0.008 0.000 1.090 371 A CA -0.132 51.912 52.037 0.012 0.000 0.807 371 A CB 0.324 19.331 19.000 0.011 0.000 1.055 371 A HN 0.792 nan 8.150 nan 0.000 0.492 372 I N 0.912 121.488 120.570 0.011 0.000 2.529 372 I HA 0.220 4.390 4.170 0.001 0.000 0.284 372 I C 1.090 177.203 176.117 -0.006 0.000 1.082 372 I CA 0.048 61.351 61.300 0.005 0.000 1.406 372 I CB 1.300 39.307 38.000 0.013 0.000 1.405 372 I HN 0.664 nan 8.210 nan 0.000 0.548 373 A N 5.073 127.884 122.820 -0.014 0.000 3.048 373 A HA 0.131 4.452 4.320 0.001 0.000 0.264 373 A C -0.416 177.146 177.584 -0.036 0.000 1.796 373 A CA -0.190 51.832 52.037 -0.025 0.000 1.445 373 A CB -0.955 18.029 19.000 -0.026 0.000 1.074 373 A HN 0.610 nan 8.150 nan 0.000 0.621 374 D N 1.531 121.908 120.400 -0.039 0.000 2.473 374 D HA 0.464 5.104 4.640 0.001 0.000 0.226 374 D C -0.420 175.825 176.300 -0.091 0.000 1.089 374 D CA 0.107 54.071 54.000 -0.060 0.000 0.883 374 D CB 0.833 41.607 40.800 -0.044 0.000 1.029 374 D HN 0.139 nan 8.370 nan 0.000 0.517 375 L N 1.667 122.828 121.223 -0.104 0.000 2.333 375 L HA 0.594 4.935 4.340 0.001 0.000 0.269 375 L C -0.068 176.698 176.870 -0.173 0.000 1.010 375 L CA -1.146 53.619 54.840 -0.125 0.000 0.818 375 L CB 1.877 43.884 42.059 -0.087 0.000 1.306 375 L HN 0.002 nan 8.230 nan 0.000 0.430 376 V N 2.158 121.942 119.914 -0.218 0.000 2.604 376 V HA 0.537 4.658 4.120 0.001 0.000 0.305 376 V C -0.278 175.751 176.094 -0.108 0.000 1.043 376 V CA -0.757 61.405 62.300 -0.230 0.000 0.888 376 V CB 2.583 34.111 31.823 -0.491 0.000 0.995 376 V HN 0.443 nan 8.190 nan 0.000 0.429 377 V N 6.031 125.932 119.914 -0.022 0.000 2.394 377 V HA 0.489 4.609 4.120 0.001 0.000 0.282 377 V C -0.601 175.507 176.094 0.023 0.000 1.031 377 V CA -0.526 61.795 62.300 0.036 0.000 0.881 377 V CB 1.537 33.459 31.823 0.165 0.000 0.982 377 V HN 0.540 nan 8.190 nan 0.000 0.451 378 L N 4.199 125.425 121.223 0.004 0.000 2.376 378 L HA 0.502 4.843 4.340 0.001 0.000 0.275 378 L C -0.298 176.565 176.870 -0.012 0.000 0.987 378 L CA -0.368 54.467 54.840 -0.008 0.000 0.828 378 L CB 1.590 43.642 42.059 -0.012 0.000 1.249 378 L HN 0.656 nan 8.230 nan 0.000 0.409 379 D N 3.592 123.982 120.400 -0.016 0.000 2.455 379 D HA 0.513 5.153 4.640 0.001 0.000 0.234 379 D C 0.418 176.707 176.300 -0.019 0.000 1.224 379 D CA 1.311 55.301 54.000 -0.017 0.000 0.999 379 D CB -0.015 40.772 40.800 -0.021 0.000 1.072 379 D HN 0.818 nan 8.370 nan 0.000 0.514 380 G N 2.731 111.518 108.800 -0.022 0.000 2.343 380 G HA2 -0.057 3.904 3.960 0.001 0.000 0.465 380 G HA3 -0.057 3.904 3.960 0.001 0.000 0.465 380 G C -1.091 173.791 174.900 -0.031 0.000 1.282 380 G CA -1.033 44.052 45.100 -0.024 0.000 0.996 380 G HN 0.547 nan 8.290 nan 0.000 0.521 381 N N 0.953 119.635 118.700 -0.030 0.000 2.518 381 N HA 0.626 5.366 4.740 0.001 0.000 0.254 381 N C -0.673 174.811 175.510 -0.043 0.000 0.979 381 N CA -1.790 51.239 53.050 -0.035 0.000 0.930 381 N CB 2.375 40.846 38.487 -0.027 0.000 1.152 381 N HN 0.189 nan 8.380 nan 0.000 0.505 382 P HA -0.135 nan 4.420 nan 0.000 0.220 382 P C 1.265 178.526 177.300 -0.064 0.000 1.148 382 P CA 0.437 63.483 63.100 -0.090 0.000 0.803 382 P CB 0.410 32.027 31.700 -0.139 0.000 0.782 383 L N -0.231 120.965 121.223 -0.044 0.000 2.191 383 L HA -0.086 4.254 4.340 0.001 0.000 0.212 383 L C 2.249 179.110 176.870 -0.016 0.000 1.103 383 L CA 1.829 56.654 54.840 -0.026 0.000 0.769 383 L CB -1.339 40.709 42.059 -0.020 0.000 0.908 383 L HN -0.008 nan 8.230 nan 0.000 0.438 384 E N -1.915 118.275 120.200 -0.017 0.000 2.288 384 E HA -0.003 4.348 4.350 0.001 0.000 0.200 384 E C 0.012 176.608 176.600 -0.007 0.000 0.880 384 E CA 0.035 56.430 56.400 -0.008 0.000 0.971 384 E CB 0.591 30.287 29.700 -0.006 0.000 0.954 384 E HN 0.143 nan 8.360 nan 0.000 0.489 385 D N 0.406 120.797 120.400 -0.015 0.000 2.454 385 D HA 0.073 4.713 4.640 0.001 0.000 0.225 385 D C 0.368 176.649 176.300 -0.030 0.000 1.081 385 D CA -0.250 53.742 54.000 -0.013 0.000 0.864 385 D CB 1.030 41.824 40.800 -0.010 0.000 1.040 385 D HN -0.021 nan 8.370 nan 0.000 0.517 386 I N 3.428 123.985 120.570 -0.021 0.000 2.567 386 I HA 0.041 4.212 4.170 0.001 0.000 0.257 386 I C 2.027 178.118 176.117 -0.043 0.000 1.184 386 I CA 1.155 62.431 61.300 -0.041 0.000 1.451 386 I CB -0.310 37.697 38.000 0.012 0.000 1.089 386 I HN 0.564 nan 8.210 nan 0.000 0.441 387 G N 0.020 108.815 108.800 -0.008 0.000 2.479 387 G HA2 -0.232 3.729 3.960 0.001 0.000 0.220 387 G HA3 -0.232 3.729 3.960 0.001 0.000 0.220 387 G C 1.678 176.570 174.900 -0.013 0.000 1.115 387 G CA 1.135 46.241 45.100 0.009 0.000 0.757 387 G HN 0.505 nan 8.290 nan 0.000 0.560 388 V N -1.324 118.562 119.914 -0.046 0.000 3.141 388 V HA 0.045 4.166 4.120 0.001 0.000 0.265 388 V C 2.034 178.080 176.094 -0.080 0.000 1.126 388 V CA 1.662 63.932 62.300 -0.050 0.000 1.141 388 V CB -0.006 31.787 31.823 -0.050 0.000 0.743 388 V HN 0.147 nan 8.190 nan 0.000 0.492 389 V N -0.098 119.721 119.914 -0.158 0.000 3.359 389 V HA 0.473 4.593 4.120 0.001 0.000 0.245 389 V C 2.370 178.408 176.094 -0.094 0.000 1.247 389 V CA 0.789 62.925 62.300 -0.274 0.000 1.145 389 V CB 0.030 31.357 31.823 -0.826 0.000 0.906 389 V HN 0.491 nan 8.190 nan 0.000 0.464 390 A N -0.211 122.611 122.820 0.005 0.000 2.359 390 A HA 0.143 4.464 4.320 0.001 0.000 0.240 390 A C 0.982 178.674 177.584 0.180 0.000 1.306 390 A CA 0.716 52.871 52.037 0.197 0.000 0.898 390 A CB -0.502 18.628 19.000 0.218 0.000 0.956 390 A HN 0.447 nan 8.150 nan 0.000 0.497 391 D N 0.229 120.709 120.400 0.132 0.000 2.593 391 D HA 0.125 4.765 4.640 0.001 0.000 0.241 391 D C -0.147 176.228 176.300 0.124 0.000 1.257 391 D CA -0.098 53.973 54.000 0.119 0.000 0.828 391 D CB -0.339 40.507 40.800 0.075 0.000 1.049 391 D HN 0.427 nan 8.370 nan 0.000 0.490 392 E N -0.330 119.969 120.200 0.164 0.000 3.702 392 E HA -0.238 4.112 4.350 0.001 0.000 0.159 392 E C 0.986 177.651 176.600 0.108 0.000 1.963 392 E CA 0.384 56.876 56.400 0.153 0.000 0.824 392 E CB -0.944 28.828 29.700 0.121 0.000 1.065 392 E HN 0.548 nan 8.360 nan 0.000 0.346 393 G N 3.055 111.928 108.800 0.121 0.000 4.230 393 G HA2 -0.407 3.553 3.960 0.001 0.000 0.340 393 G HA3 -0.407 3.553 3.960 0.001 0.000 0.340 393 G C 1.154 176.085 174.900 0.052 0.000 1.315 393 G CA 2.472 47.619 45.100 0.078 0.000 1.033 393 G HN 2.049 nan 8.290 nan 0.000 0.741 394 A N -0.860 121.981 122.820 0.036 0.000 1.334 394 A HA -0.448 3.873 4.320 0.001 0.000 0.379 394 A C 1.860 179.445 177.584 0.002 0.000 4.765 394 A CA 3.854 55.904 52.037 0.021 0.000 1.090 394 A CB -1.294 17.726 19.000 0.033 0.000 1.457 394 A HN 1.611 nan 8.150 nan 0.000 0.717 395 R N -1.189 119.314 120.500 0.005 0.000 2.507 395 R HA 0.410 4.751 4.340 0.001 0.000 0.298 395 R C -0.191 176.097 176.300 -0.019 0.000 0.999 395 R CA 0.636 56.729 56.100 -0.011 0.000 1.082 395 R CB 0.798 31.092 30.300 -0.009 0.000 1.246 395 R HN 0.617 nan 8.270 nan 0.000 0.553 396 V N 1.981 121.884 119.914 -0.019 0.000 2.328 396 V HA 0.189 4.309 4.120 0.001 0.000 0.278 396 V C 0.565 176.606 176.094 -0.088 0.000 1.021 396 V CA -0.307 61.973 62.300 -0.034 0.000 0.838 396 V CB 1.408 33.226 31.823 -0.008 0.000 0.999 396 V HN 0.362 nan 8.190 nan 0.000 0.447 397 E N 5.674 125.790 120.200 -0.141 0.000 2.473 397 E HA 0.089 4.440 4.350 0.001 0.000 0.204 397 E C -0.878 175.384 176.600 -0.562 0.000 0.994 397 E CA 0.048 56.243 56.400 -0.340 0.000 0.945 397 E CB 0.449 29.902 29.700 -0.411 0.000 0.990 397 E HN 0.663 nan 8.360 nan 0.000 0.493 398 Y N 0.044 120.312 120.300 -0.053 0.000 2.457 398 Y HA 0.479 5.030 4.550 0.001 0.000 0.343 398 Y C -0.567 175.280 175.900 -0.088 0.000 0.994 398 Y CA -1.044 57.019 58.100 -0.062 0.000 1.031 398 Y CB 2.536 40.961 38.460 -0.059 0.000 1.246 398 Y HN -0.255 nan 8.280 nan 0.000 0.449 399 V N 4.743 124.707 119.914 0.083 0.000 2.531 399 V HA 0.465 4.585 4.120 0.001 0.000 0.301 399 V C -1.055 175.034 176.094 -0.008 0.000 1.034 399 V CA -0.688 61.603 62.300 -0.016 0.000 0.865 399 V CB 1.900 33.693 31.823 -0.050 0.000 0.995 399 V HN 0.507 nan 8.190 nan 0.000 0.424 400 L N 4.220 125.417 121.223 -0.045 0.000 2.341 400 L HA 0.628 4.968 4.340 0.001 0.000 0.278 400 L C -0.262 176.575 176.870 -0.055 0.000 1.005 400 L CA 0.159 54.972 54.840 -0.044 0.000 0.818 400 L CB 1.829 43.856 42.059 -0.054 0.000 1.259 400 L HN 0.695 nan 8.230 nan 0.000 0.418 401 Q N 3.283 123.057 119.800 -0.044 0.000 2.310 401 Q HA 0.461 4.801 4.340 0.001 0.000 0.270 401 Q C -0.670 175.306 176.000 -0.039 0.000 1.025 401 Q CA -0.739 55.037 55.803 -0.045 0.000 0.772 401 Q CB 1.253 29.965 28.738 -0.044 0.000 1.253 401 Q HN 0.402 nan 8.270 nan 0.000 0.450 402 R N 3.011 123.489 120.500 -0.036 0.000 3.038 402 R HA -0.339 4.001 4.340 0.001 0.000 0.242 402 R C 0.653 176.936 176.300 -0.029 0.000 0.866 402 R CA 0.706 56.788 56.100 -0.030 0.000 0.601 402 R CB -1.886 28.394 30.300 -0.033 0.000 1.107 402 R HN 1.176 nan 8.270 nan 0.000 0.492 403 G N -0.963 107.819 108.800 -0.029 0.000 4.655 403 G HA2 -0.445 3.516 3.960 0.001 0.000 0.220 403 G HA3 -0.445 3.516 3.960 0.001 0.000 0.220 403 G C 0.299 175.179 174.900 -0.033 0.000 1.403 403 G CA 0.656 45.739 45.100 -0.029 0.000 0.931 403 G HN 0.840 nan 8.290 nan 0.000 0.654 404 T N 1.263 115.799 114.554 -0.030 0.000 2.900 404 T HA 0.484 4.834 4.350 0.001 0.000 0.307 404 T C 0.399 175.084 174.700 -0.026 0.000 1.065 404 T CA 0.421 62.505 62.100 -0.028 0.000 1.105 404 T CB 1.191 70.044 68.868 -0.024 0.000 0.979 404 T HN 1.403 nan 8.240 nan 0.000 0.544 405 L N 5.169 126.380 121.223 -0.019 0.000 2.290 405 L HA 0.463 4.803 4.340 0.001 0.000 0.284 405 L C 0.572 177.447 176.870 0.009 0.000 1.078 405 L CA 0.018 54.858 54.840 -0.001 0.000 0.815 405 L CB 0.997 43.061 42.059 0.009 0.000 1.162 405 L HN 0.655 nan 8.230 nan 0.000 0.435 406 V N 2.117 122.038 119.914 0.011 0.000 3.455 406 V HA 0.360 4.480 4.120 0.001 0.000 0.250 406 V C 0.398 176.497 176.094 0.009 0.000 1.230 406 V CA 0.125 62.426 62.300 0.002 0.000 1.105 406 V CB -0.439 31.376 31.823 -0.013 0.000 0.850 406 V HN 0.611 nan 8.190 nan 0.000 0.461 407 K N 1.819 122.232 120.400 0.023 0.000 2.471 407 K HA 0.558 4.878 4.320 0.001 0.000 0.252 407 K C -1.073 175.539 176.600 0.020 0.000 0.938 407 K CA -0.347 55.945 56.287 0.008 0.000 0.796 407 K CB 2.995 35.487 32.500 -0.013 0.000 1.161 407 K HN 0.157 nan 8.250 nan 0.000 0.425 408 R N 3.359 123.845 120.500 -0.023 0.000 2.388 408 R HA 0.250 4.590 4.340 0.001 0.000 0.314 408 R C -0.748 175.451 176.300 -0.168 0.000 0.959 408 R CA -0.131 55.901 56.100 -0.114 0.000 0.851 408 R CB 0.962 31.261 30.300 -0.001 0.000 1.168 408 R HN 0.678 nan 8.270 nan 0.000 0.472 409 Q N 0.000 119.638 119.800 -0.270 0.000 2.315 409 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 409 Q CA 0.000 55.695 55.803 -0.181 0.000 1.022 409 Q CB 0.000 28.660 28.738 -0.130 0.000 1.108 409 Q HN 0.000 nan 8.270 nan 0.000 0.481