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 2gvn_1_E DATA FIRST_RESID 3 DATA SEQUENCE NLPNIVILAT GGTIAGSAAA NTQTTGYKAG ALGVETLIQA VPELKTLANI DATA SEQUENCE KGEQVASIGS ENMTSDVLLT LSKRVNELLA RSDVDGVVIT HGTDTLDESP DATA SEQUENCE YFLNLTVKSD KPVVFVAAMR PATAISADGP MNLYGAVKVA ADKNSRGRGV DATA SEQUENCE LVVLNDRIGS ARFISKTNAS TLDTFKAPEE GYLGVIIGDK IYYQTRLDKV DATA SEQUENCE HTTRSVFDVT NVDKLPAVDI IYGYQDDPEY MYDASIKHGV KGIVYAGMGA DATA SEQUENCE GSVSKRGDAG IRKAESKGIV VVRSSRTGSG IVPPDAGQPG LVADSLSPAK DATA SEQUENCE SRILLMLALT KTTNPAVIQD YFHAY 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.505 175.510 -0.008 0.000 1.280 3 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 3 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 4 L N 1.871 123.089 121.223 -0.009 0.000 2.418 4 L HA 0.575 4.915 4.340 0.000 0.000 0.265 4 L C -1.637 175.224 176.870 -0.015 0.000 1.143 4 L CA -1.551 53.282 54.840 -0.013 0.000 0.809 4 L CB 0.356 42.407 42.059 -0.013 0.000 1.124 4 L HN 0.213 nan 8.230 nan 0.000 0.456 5 P HA 0.054 nan 4.420 nan 0.000 0.270 5 P C -1.279 176.008 177.300 -0.021 0.000 1.223 5 P CA -0.257 62.831 63.100 -0.020 0.000 0.785 5 P CB 0.377 32.062 31.700 -0.025 0.000 0.923 6 N N 1.918 120.606 118.700 -0.019 0.000 2.469 6 N HA 0.300 5.040 4.740 0.000 0.000 0.253 6 N C -0.753 174.743 175.510 -0.024 0.000 0.970 6 N CA -0.168 52.870 53.050 -0.020 0.000 0.940 6 N CB 0.504 38.982 38.487 -0.015 0.000 1.128 6 N HN 0.211 nan 8.380 nan 0.000 0.503 7 I N 2.124 122.677 120.570 -0.028 0.000 2.433 7 I HA 0.371 4.541 4.170 0.000 0.000 0.292 7 I C 0.034 176.131 176.117 -0.034 0.000 1.001 7 I CA -0.914 60.365 61.300 -0.034 0.000 1.119 7 I CB 1.731 39.705 38.000 -0.044 0.000 1.289 7 I HN 0.012 nan 8.210 nan 0.000 0.438 8 V N 6.919 126.811 119.914 -0.037 0.000 2.398 8 V HA 0.444 4.564 4.120 0.000 0.000 0.286 8 V C 0.281 176.345 176.094 -0.050 0.000 1.026 8 V CA -0.568 61.709 62.300 -0.037 0.000 0.868 8 V CB 1.933 33.736 31.823 -0.034 0.000 0.982 8 V HN 0.420 nan 8.190 nan 0.000 0.443 9 I N 6.087 126.629 120.570 -0.046 0.000 2.304 9 I HA 0.356 4.526 4.170 0.000 0.000 0.291 9 I C -0.430 175.653 176.117 -0.056 0.000 1.018 9 I CA -0.247 61.019 61.300 -0.056 0.000 1.260 9 I CB 1.045 39.019 38.000 -0.043 0.000 1.390 9 I HN 0.357 nan 8.210 nan 0.000 0.475 10 L N 6.620 127.795 121.223 -0.079 0.000 2.257 10 L HA 0.591 4.931 4.340 0.000 0.000 0.290 10 L C 0.370 177.201 176.870 -0.065 0.000 1.044 10 L CA -0.463 54.334 54.840 -0.071 0.000 0.810 10 L CB 1.348 43.354 42.059 -0.088 0.000 1.193 10 L HN 0.627 nan 8.230 nan 0.000 0.425 11 A N 1.663 124.461 122.820 -0.037 0.000 2.290 11 A HA 0.580 4.900 4.320 0.000 0.000 0.310 11 A C 0.716 178.293 177.584 -0.011 0.000 1.202 11 A CA -0.209 51.815 52.037 -0.022 0.000 0.837 11 A CB 0.758 19.748 19.000 -0.015 0.000 1.139 11 A HN 0.823 nan 8.150 nan 0.000 0.509 12 T N -0.978 113.576 114.554 -0.001 0.000 3.004 12 T HA 0.539 4.889 4.350 0.000 0.000 0.266 12 T C 0.973 175.642 174.700 -0.051 0.000 0.986 12 T CA 1.028 63.124 62.100 -0.007 0.000 0.902 12 T CB -0.113 68.788 68.868 0.055 0.000 1.118 12 T HN 2.454 nan 8.240 nan 0.000 0.522 13 G N 0.355 109.130 108.800 -0.042 0.000 2.358 13 G HA2 0.428 4.388 3.960 0.000 0.000 0.198 13 G HA3 0.428 4.388 3.960 0.000 0.000 0.198 13 G C 0.201 175.073 174.900 -0.047 0.000 1.220 13 G CA -0.017 45.055 45.100 -0.047 0.000 1.187 13 G HN 1.918 nan 8.290 nan 0.000 0.544 14 G N -2.981 105.786 108.800 -0.055 0.000 2.712 14 G HA2 0.284 4.244 3.960 0.000 0.000 0.683 14 G HA3 0.284 4.244 3.960 0.000 0.000 0.683 14 G C 0.751 175.664 174.900 0.022 0.000 1.320 14 G CA 0.690 45.774 45.100 -0.027 0.000 0.847 14 G HN 1.869 nan 8.290 nan 0.000 0.553 15 T N 0.333 114.918 114.554 0.051 0.000 2.962 15 T HA -0.026 4.324 4.350 0.000 0.000 0.270 15 T C 2.429 177.180 174.700 0.084 0.000 1.088 15 T CA 1.416 63.571 62.100 0.091 0.000 1.127 15 T CB -0.149 68.789 68.868 0.116 0.000 0.883 15 T HN 0.590 nan 8.240 nan 0.000 0.493 16 I N 0.863 121.473 120.570 0.068 0.000 2.335 16 I HA -0.124 4.046 4.170 0.000 0.000 0.251 16 I C 1.785 177.928 176.117 0.043 0.000 1.129 16 I CA 0.987 62.321 61.300 0.057 0.000 1.402 16 I CB -0.096 37.937 38.000 0.055 0.000 1.069 16 I HN 0.177 nan 8.210 nan 0.000 0.424 17 A N 0.302 123.146 122.820 0.039 0.000 2.630 17 A HA 0.522 4.843 4.320 0.000 0.000 0.290 17 A C 0.690 178.299 177.584 0.042 0.000 1.267 17 A CA 0.057 52.112 52.037 0.031 0.000 0.950 17 A CB -0.642 18.369 19.000 0.018 0.000 1.144 17 A HN 0.396 nan 8.150 nan 0.000 0.527 18 G N -0.855 107.985 108.800 0.066 0.000 2.462 18 G HA2 0.494 4.454 3.960 0.000 0.000 0.319 18 G HA3 0.494 4.454 3.960 0.000 0.000 0.319 18 G C -0.428 174.520 174.900 0.080 0.000 1.171 18 G CA -0.168 44.996 45.100 0.107 0.000 0.920 18 G HN 0.410 nan 8.290 nan 0.000 0.499 19 S N -1.035 114.723 115.700 0.097 0.000 2.572 19 S HA 0.729 5.200 4.470 0.000 0.000 0.274 19 S C -0.229 174.352 174.600 -0.031 0.000 1.150 19 S CA -0.061 58.145 58.200 0.010 0.000 0.944 19 S CB 1.244 64.451 63.200 0.013 0.000 1.071 19 S HN 1.387 nan 8.310 nan 0.000 0.479 20 A N 2.729 125.422 122.820 -0.213 0.000 2.346 20 A HA 0.916 5.236 4.320 0.000 0.000 0.313 20 A C 1.051 178.544 177.584 -0.151 0.000 1.140 20 A CA -0.110 51.738 52.037 -0.315 0.000 0.826 20 A CB 0.709 19.223 19.000 -0.809 0.000 1.332 20 A HN 1.382 nan 8.150 nan 0.000 0.457 21 A N -0.208 122.553 122.820 -0.099 0.000 1.929 21 A HA 0.473 4.793 4.320 0.000 0.000 0.216 21 A C 1.233 178.777 177.584 -0.065 0.000 1.176 21 A CA 1.779 53.784 52.037 -0.053 0.000 0.628 21 A CB -0.491 18.499 19.000 -0.018 0.000 0.816 21 A HN 1.994 nan 8.150 nan 0.000 0.444 22 A N -0.425 122.341 122.820 -0.091 0.000 2.356 22 A HA 0.519 4.839 4.320 0.000 0.000 0.323 22 A C 0.493 178.013 177.584 -0.107 0.000 1.119 22 A CA -0.168 51.823 52.037 -0.077 0.000 0.790 22 A CB 0.650 19.619 19.000 -0.052 0.000 1.273 22 A HN 0.348 nan 8.150 nan 0.000 0.452 23 N N 0.334 118.987 118.700 -0.078 0.000 2.494 23 N HA -0.072 4.669 4.740 0.000 0.000 0.182 23 N C 0.743 176.213 175.510 -0.068 0.000 1.076 23 N CA 1.704 54.707 53.050 -0.078 0.000 0.908 23 N CB -0.454 38.001 38.487 -0.053 0.000 0.967 23 N HN 0.426 nan 8.380 nan 0.000 0.449 24 T N -0.116 114.404 114.554 -0.057 0.000 3.081 24 T HA 0.044 4.394 4.350 0.000 0.000 0.255 24 T C 0.347 175.022 174.700 -0.041 0.000 1.113 24 T CA 0.185 62.262 62.100 -0.038 0.000 1.082 24 T CB 0.009 68.863 68.868 -0.023 0.000 0.939 24 T HN 0.332 nan 8.240 nan 0.000 0.506 25 Q N 1.932 121.684 119.800 -0.081 0.000 2.337 25 Q HA 0.243 4.583 4.340 0.000 0.000 0.255 25 Q C 0.941 176.858 176.000 -0.138 0.000 0.997 25 Q CA -0.084 55.665 55.803 -0.089 0.000 0.925 25 Q CB 0.807 29.458 28.738 -0.144 0.000 1.212 25 Q HN 0.390 nan 8.270 nan 0.000 0.436 26 T N -2.566 112.003 114.554 0.024 0.000 2.969 26 T HA 0.075 4.425 4.350 0.000 0.000 0.250 26 T C 0.793 175.684 174.700 0.319 0.000 1.021 26 T CA 0.290 62.452 62.100 0.104 0.000 1.003 26 T CB 0.487 69.395 68.868 0.067 0.000 1.040 26 T HN 0.575 nan 8.240 nan 0.000 0.492 27 T N -1.769 112.960 114.554 0.293 0.000 2.896 27 T HA 0.593 4.943 4.350 0.000 0.000 0.297 27 T C 0.564 175.392 174.700 0.214 0.000 1.108 27 T CA -0.154 62.077 62.100 0.217 0.000 1.004 27 T CB 1.280 70.201 68.868 0.090 0.000 1.159 27 T HN 1.064 nan 8.240 nan 0.000 0.499 28 G N 1.865 110.680 108.800 0.026 0.000 2.367 28 G HA2 -0.024 3.936 3.960 0.000 0.000 0.295 28 G HA3 -0.024 3.936 3.960 0.000 0.000 0.295 28 G C -0.428 174.525 174.900 0.089 0.000 1.019 28 G CA 0.605 45.705 45.100 0.000 0.000 1.224 28 G HN 1.707 nan 8.290 nan 0.000 0.510 29 Y N -2.971 117.327 120.300 -0.003 0.000 2.588 29 Y HA 0.741 5.292 4.550 0.000 0.000 0.343 29 Y C 0.018 175.915 175.900 -0.004 0.000 1.065 29 Y CA -2.196 55.902 58.100 -0.003 0.000 1.038 29 Y CB 1.150 39.609 38.460 -0.002 0.000 1.297 29 Y HN 0.043 nan 8.280 nan 0.000 0.467 30 K N 2.417 122.917 120.400 0.165 0.000 2.166 30 K HA 0.494 4.814 4.320 0.000 0.000 0.273 30 K C -0.125 176.578 176.600 0.172 0.000 1.095 30 K CA 0.022 56.362 56.287 0.087 0.000 0.985 30 K CB 0.207 32.749 32.500 0.069 0.000 1.172 30 K HN 0.758 nan 8.250 nan 0.000 0.401 31 A N 2.455 125.318 122.820 0.072 0.000 2.477 31 A HA 0.389 4.709 4.320 0.000 0.000 0.246 31 A C 0.529 178.178 177.584 0.108 0.000 1.078 31 A CA -0.079 52.052 52.037 0.156 0.000 0.770 31 A CB 0.508 19.498 19.000 -0.016 0.000 1.011 31 A HN 0.722 nan 8.150 nan 0.000 0.494 32 G N 0.379 109.256 108.800 0.128 0.000 2.530 32 G HA2 0.650 4.610 3.960 0.000 0.000 0.316 32 G HA3 0.650 4.610 3.960 0.000 0.000 0.316 32 G C -0.206 174.729 174.900 0.057 0.000 1.298 32 G CA 0.157 45.298 45.100 0.069 0.000 0.948 32 G HN 1.319 nan 8.290 nan 0.000 0.486 33 A N 1.995 124.835 122.820 0.033 0.000 2.327 33 A HA 0.789 5.109 4.320 0.000 0.000 0.283 33 A C -0.104 177.491 177.584 0.018 0.000 1.127 33 A CA -0.341 51.711 52.037 0.024 0.000 0.810 33 A CB 0.559 19.566 19.000 0.011 0.000 1.066 33 A HN 0.665 nan 8.150 nan 0.000 0.492 34 L N 1.786 123.019 121.223 0.017 0.000 2.333 34 L HA 0.630 4.970 4.340 0.000 0.000 0.269 34 L C 1.016 177.890 176.870 0.007 0.000 1.010 34 L CA -0.848 53.999 54.840 0.012 0.000 0.818 34 L CB 2.005 44.072 42.059 0.013 0.000 1.306 34 L HN 0.849 nan 8.230 nan 0.000 0.430 35 G N 0.006 108.808 108.800 0.004 0.000 2.580 35 G HA2 0.307 4.267 3.960 0.000 0.000 0.278 35 G HA3 0.307 4.267 3.960 0.000 0.000 0.278 35 G C 0.773 175.673 174.900 0.000 0.000 1.212 35 G CA -0.368 44.733 45.100 0.001 0.000 0.939 35 G HN 0.443 nan 8.290 nan 0.000 0.513 36 V N -0.313 119.599 119.914 -0.003 0.000 2.515 36 V HA -0.076 4.044 4.120 0.000 0.000 0.250 36 V C 2.448 178.541 176.094 -0.002 0.000 1.058 36 V CA 2.292 64.590 62.300 -0.005 0.000 1.064 36 V CB -0.367 31.450 31.823 -0.011 0.000 0.675 36 V HN 0.680 nan 8.190 nan 0.000 0.461 37 E N -0.187 120.012 120.200 -0.002 0.000 2.150 37 E HA -0.137 4.213 4.350 0.000 0.000 0.193 37 E C 2.224 178.825 176.600 0.002 0.000 0.985 37 E CA 1.688 58.088 56.400 -0.001 0.000 0.814 37 E CB -0.592 29.107 29.700 -0.001 0.000 0.752 37 E HN 0.624 nan 8.360 nan 0.000 0.466 38 T N 1.836 116.391 114.554 0.003 0.000 2.821 38 T HA -0.031 4.319 4.350 0.000 0.000 0.267 38 T C 2.106 176.810 174.700 0.007 0.000 1.046 38 T CA 0.614 62.717 62.100 0.004 0.000 1.139 38 T CB -0.099 68.772 68.868 0.004 0.000 0.871 38 T HN 0.089 nan 8.240 nan 0.000 0.454 39 L N 0.203 121.431 121.223 0.008 0.000 2.093 39 L HA 0.020 4.360 4.340 0.000 0.000 0.208 39 L C 2.383 179.262 176.870 0.015 0.000 1.085 39 L CA 1.142 55.989 54.840 0.012 0.000 0.755 39 L CB -0.580 41.486 42.059 0.011 0.000 0.904 39 L HN 0.260 nan 8.230 nan 0.000 0.435 40 I N -0.500 120.076 120.570 0.010 0.000 2.252 40 I HA -0.285 3.885 4.170 0.000 0.000 0.245 40 I C 2.694 178.820 176.117 0.016 0.000 1.102 40 I CA 1.214 62.521 61.300 0.012 0.000 1.385 40 I CB -0.246 37.757 38.000 0.005 0.000 1.064 40 I HN 0.342 nan 8.210 nan 0.000 0.414 41 Q N 1.005 120.812 119.800 0.011 0.000 2.224 41 Q HA -0.158 4.182 4.340 0.000 0.000 0.203 41 Q C 2.256 178.263 176.000 0.012 0.000 0.970 41 Q CA 1.368 57.178 55.803 0.010 0.000 0.865 41 Q CB -0.003 28.739 28.738 0.006 0.000 0.922 41 Q HN 0.550 nan 8.270 nan 0.000 0.445 42 A N -0.122 122.706 122.820 0.013 0.000 2.067 42 A HA 0.001 4.321 4.320 0.000 0.000 0.219 42 A C 0.813 178.407 177.584 0.016 0.000 1.158 42 A CA 0.770 52.814 52.037 0.011 0.000 0.661 42 A CB 0.345 19.352 19.000 0.011 0.000 0.801 42 A HN 0.179 nan 8.150 nan 0.000 0.452 43 V N 1.201 121.132 119.914 0.029 0.000 2.276 43 V HA 0.206 4.326 4.120 0.000 0.000 0.268 43 V C -1.921 174.205 176.094 0.054 0.000 1.032 43 V CA -0.910 61.419 62.300 0.047 0.000 0.810 43 V CB 1.213 33.087 31.823 0.084 0.000 1.060 43 V HN 0.277 nan 8.190 nan 0.000 0.446 44 P HA -0.026 nan 4.420 nan 0.000 0.237 44 P C 0.817 178.152 177.300 0.057 0.000 1.178 44 P CA 0.672 63.794 63.100 0.036 0.000 0.766 44 P CB 0.615 32.327 31.700 0.019 0.000 0.876 45 E N -0.272 119.980 120.200 0.085 0.000 2.482 45 E HA 0.016 4.366 4.350 0.000 0.000 0.196 45 E C 1.858 178.602 176.600 0.241 0.000 1.047 45 E CA 0.348 56.837 56.400 0.148 0.000 0.869 45 E CB -0.844 28.913 29.700 0.095 0.000 0.836 45 E HN 0.293 nan 8.360 nan 0.000 0.520 46 L N 0.362 121.683 121.223 0.164 0.000 2.291 46 L HA -0.098 4.242 4.340 0.000 0.000 0.214 46 L C 1.790 178.677 176.870 0.029 0.000 1.120 46 L CA 0.927 55.812 54.840 0.074 0.000 0.799 46 L CB -0.225 41.859 42.059 0.042 0.000 0.925 46 L HN 0.079 nan 8.230 nan 0.000 0.446 47 K N -0.228 120.197 120.400 0.042 0.000 2.283 47 K HA -0.110 4.210 4.320 0.000 0.000 0.202 47 K C 2.027 178.640 176.600 0.021 0.000 1.048 47 K CA 1.691 57.992 56.287 0.023 0.000 0.948 47 K CB -0.170 32.344 32.500 0.023 0.000 0.742 47 K HN 0.452 nan 8.250 nan 0.000 0.458 48 T N -1.377 113.201 114.554 0.041 0.000 3.054 48 T HA 0.081 4.431 4.350 0.000 0.000 0.259 48 T C 1.830 176.534 174.700 0.008 0.000 1.092 48 T CA 0.291 62.412 62.100 0.036 0.000 1.121 48 T CB -0.047 68.863 68.868 0.070 0.000 0.912 48 T HN 0.029 nan 8.240 nan 0.000 0.489 49 L N 0.584 121.794 121.223 -0.022 0.000 2.130 49 L HA 0.544 4.884 4.340 0.000 0.000 0.200 49 L C 1.381 178.215 176.870 -0.060 0.000 1.075 49 L CA 0.635 55.427 54.840 -0.080 0.000 0.768 49 L CB -0.296 41.647 42.059 -0.193 0.000 0.933 49 L HN 0.473 nan 8.230 nan 0.000 0.451 50 A N -1.285 121.506 122.820 -0.049 0.000 2.599 50 A HA 0.482 4.802 4.320 0.000 0.000 0.290 50 A C -1.401 176.168 177.584 -0.025 0.000 1.101 50 A CA -0.738 51.277 52.037 -0.038 0.000 0.674 50 A CB 0.796 19.767 19.000 -0.048 0.000 1.277 50 A HN 0.043 nan 8.150 nan 0.000 0.419 51 N N 1.363 120.051 118.700 -0.021 0.000 2.411 51 N HA 0.377 5.117 4.740 0.000 0.000 0.259 51 N C -0.798 174.701 175.510 -0.018 0.000 1.103 51 N CA 0.042 53.082 53.050 -0.015 0.000 0.954 51 N CB 0.664 39.144 38.487 -0.013 0.000 1.085 51 N HN 0.459 nan 8.380 nan 0.000 0.485 52 I N 1.914 122.475 120.570 -0.016 0.000 2.359 52 I HA 0.293 4.463 4.170 0.000 0.000 0.294 52 I C 0.505 176.613 176.117 -0.015 0.000 0.987 52 I CA -0.442 60.848 61.300 -0.018 0.000 1.225 52 I CB 0.960 38.951 38.000 -0.016 0.000 1.366 52 I HN 0.140 nan 8.210 nan 0.000 0.466 53 K N 4.011 124.400 120.400 -0.018 0.000 2.376 53 K HA 0.614 4.934 4.320 0.000 0.000 0.257 53 K C 0.045 176.634 176.600 -0.018 0.000 0.939 53 K CA -0.528 55.750 56.287 -0.016 0.000 0.809 53 K CB 2.590 35.080 32.500 -0.015 0.000 1.121 53 K HN 0.832 nan 8.250 nan 0.000 0.425 54 G N 1.631 110.422 108.800 -0.015 0.000 2.389 54 G HA2 0.389 4.349 3.960 0.000 0.000 0.317 54 G HA3 0.389 4.349 3.960 0.000 0.000 0.317 54 G C -1.114 173.776 174.900 -0.016 0.000 1.137 54 G CA -0.156 44.934 45.100 -0.017 0.000 0.870 54 G HN 0.614 nan 8.290 nan 0.000 0.496 55 E N 0.328 120.516 120.200 -0.020 0.000 2.311 55 E HA 0.252 4.602 4.350 0.000 0.000 0.281 55 E C -1.337 175.252 176.600 -0.018 0.000 0.905 55 E CA -0.660 55.729 56.400 -0.018 0.000 0.778 55 E CB 1.904 31.592 29.700 -0.020 0.000 1.240 55 E HN 0.318 nan 8.360 nan 0.000 0.410 56 Q N 3.678 123.470 119.800 -0.014 0.000 2.421 56 Q HA 0.249 4.589 4.340 0.000 0.000 0.242 56 Q C -0.204 175.789 176.000 -0.012 0.000 1.024 56 Q CA -0.050 55.746 55.803 -0.013 0.000 0.891 56 Q CB 1.366 30.098 28.738 -0.010 0.000 1.222 56 Q HN 0.537 nan 8.270 nan 0.000 0.483 57 V N 2.150 122.056 119.914 -0.013 0.000 2.346 57 V HA 0.238 4.359 4.120 0.000 0.000 0.244 57 V C 0.615 176.705 176.094 -0.007 0.000 1.037 57 V CA 1.482 63.777 62.300 -0.009 0.000 1.029 57 V CB -0.284 31.534 31.823 -0.007 0.000 0.663 57 V HN 0.769 nan 8.190 nan 0.000 0.454 58 A N -1.406 121.409 122.820 -0.008 0.000 2.583 58 A HA 0.753 5.073 4.320 0.000 0.000 0.289 58 A C -0.288 177.286 177.584 -0.018 0.000 1.151 58 A CA 0.219 52.249 52.037 -0.013 0.000 0.695 58 A CB 1.767 20.759 19.000 -0.014 0.000 1.290 58 A HN 0.017 nan 8.150 nan 0.000 0.419 59 S N 0.303 115.990 115.700 -0.022 0.000 2.539 59 S HA 0.491 4.961 4.470 0.000 0.000 0.185 59 S C -0.618 173.965 174.600 -0.029 0.000 1.181 59 S CA -0.193 57.993 58.200 -0.022 0.000 1.216 59 S CB -1.084 62.108 63.200 -0.014 0.000 1.476 59 S HN 1.075 nan 8.310 nan 0.000 0.395 60 I N -1.149 119.394 120.570 -0.045 0.000 3.002 60 I HA 0.919 5.089 4.170 0.000 0.000 0.310 60 I C 0.453 176.524 176.117 -0.077 0.000 1.087 60 I CA -1.454 59.815 61.300 -0.052 0.000 1.017 60 I CB 1.388 39.358 38.000 -0.049 0.000 1.226 60 I HN 0.233 nan 8.210 nan 0.000 0.443 61 G N 1.267 110.026 108.800 -0.069 0.000 2.442 61 G HA2 0.262 4.222 3.960 0.000 0.000 0.249 61 G HA3 0.262 4.222 3.960 0.000 0.000 0.249 61 G C 0.925 175.763 174.900 -0.102 0.000 1.263 61 G CA 0.079 45.132 45.100 -0.078 0.000 0.846 61 G HN 0.951 nan 8.290 nan 0.000 0.555 62 S N 0.723 116.341 115.700 -0.138 0.000 2.469 62 S HA -0.154 4.316 4.470 0.000 0.000 0.238 62 S C 1.836 176.418 174.600 -0.030 0.000 0.998 62 S CA 1.459 59.570 58.200 -0.148 0.000 0.957 62 S CB -0.117 62.983 63.200 -0.166 0.000 0.764 62 S HN 0.774 nan 8.310 nan 0.000 0.514 63 E N 1.975 122.159 120.200 -0.026 0.000 2.265 63 E HA -0.132 4.219 4.350 0.000 0.000 0.196 63 E C 0.705 177.294 176.600 -0.020 0.000 0.996 63 E CA 0.894 57.285 56.400 -0.015 0.000 0.832 63 E CB -0.605 29.080 29.700 -0.025 0.000 0.756 63 E HN 0.554 nan 8.360 nan 0.000 0.491 64 N N 0.413 119.095 118.700 -0.031 0.000 2.214 64 N HA 0.085 4.825 4.740 0.000 0.000 0.214 64 N C -0.051 175.442 175.510 -0.028 0.000 1.132 64 N CA -0.208 52.824 53.050 -0.030 0.000 0.856 64 N CB 0.156 38.623 38.487 -0.034 0.000 1.020 64 N HN 0.178 nan 8.380 nan 0.000 0.509 65 M N 1.897 121.484 119.600 -0.021 0.000 2.246 65 M HA 0.050 4.530 4.480 0.000 0.000 0.350 65 M C 0.289 176.580 176.300 -0.014 0.000 1.406 65 M CA -0.015 55.282 55.300 -0.006 0.000 1.089 65 M CB 0.249 32.883 32.600 0.056 0.000 1.782 65 M HN 0.108 nan 8.290 nan 0.000 0.457 66 T N 1.087 115.621 114.554 -0.033 0.000 2.950 66 T HA 0.529 4.879 4.350 0.000 0.000 0.288 66 T C 0.977 175.617 174.700 -0.099 0.000 1.035 66 T CA -0.314 61.757 62.100 -0.049 0.000 1.028 66 T CB 1.113 69.959 68.868 -0.036 0.000 1.109 66 T HN 0.738 nan 8.240 nan 0.000 0.514 67 S N 0.240 115.879 115.700 -0.102 0.000 2.423 67 S HA -0.141 4.329 4.470 0.000 0.000 0.231 67 S C 1.190 175.700 174.600 -0.151 0.000 1.014 67 S CA 1.051 59.150 58.200 -0.169 0.000 0.965 67 S CB -0.711 62.452 63.200 -0.063 0.000 0.785 67 S HN 0.725 nan 8.310 nan 0.000 0.495 68 D N 1.720 122.075 120.400 -0.076 0.000 2.117 68 D HA -0.033 4.607 4.640 0.000 0.000 0.197 68 D C 2.084 178.349 176.300 -0.059 0.000 0.987 68 D CA 1.094 55.066 54.000 -0.046 0.000 0.829 68 D CB -0.486 40.300 40.800 -0.023 0.000 0.961 68 D HN 0.380 nan 8.370 nan 0.000 0.460 69 V N 1.018 120.888 119.914 -0.072 0.000 2.548 69 V HA -0.138 3.982 4.120 0.000 0.000 0.249 69 V C 2.579 178.616 176.094 -0.094 0.000 1.055 69 V CA 0.794 63.059 62.300 -0.058 0.000 1.065 69 V CB -0.345 31.456 31.823 -0.037 0.000 0.681 69 V HN 0.194 nan 8.190 nan 0.000 0.462 70 L N -0.729 120.364 121.223 -0.218 0.000 2.093 70 L HA -0.155 4.185 4.340 0.000 0.000 0.208 70 L C 2.391 179.098 176.870 -0.271 0.000 1.085 70 L CA 1.386 55.974 54.840 -0.420 0.000 0.755 70 L CB -0.454 40.968 42.059 -1.062 0.000 0.904 70 L HN 0.318 nan 8.230 nan 0.000 0.435 71 L N -0.813 120.324 121.223 -0.143 0.000 2.017 71 L HA -0.201 4.139 4.340 0.000 0.000 0.208 71 L C 2.616 179.517 176.870 0.053 0.000 1.073 71 L CA 1.569 56.444 54.840 0.058 0.000 0.745 71 L CB -0.807 41.287 42.059 0.058 0.000 0.894 71 L HN 0.252 nan 8.230 nan 0.000 0.432 72 T N 0.113 114.674 114.554 0.010 0.000 2.746 72 T HA -0.186 4.164 4.350 0.000 0.000 0.267 72 T C 1.799 176.513 174.700 0.023 0.000 1.039 72 T CA 1.269 63.378 62.100 0.015 0.000 1.142 72 T CB -0.248 68.621 68.868 0.001 0.000 0.866 72 T HN 0.112 nan 8.240 nan 0.000 0.444 73 L N 1.151 122.386 121.223 0.020 0.000 2.017 73 L HA 0.012 4.352 4.340 0.000 0.000 0.208 73 L C 2.623 179.533 176.870 0.066 0.000 1.073 73 L CA 1.875 56.736 54.840 0.035 0.000 0.745 73 L CB -1.056 41.030 42.059 0.045 0.000 0.894 73 L HN 0.193 nan 8.230 nan 0.000 0.432 74 S N -0.923 114.850 115.700 0.120 0.000 2.368 74 S HA -0.220 4.250 4.470 0.000 0.000 0.225 74 S C 2.065 176.722 174.600 0.095 0.000 1.030 74 S CA 1.564 59.859 58.200 0.159 0.000 0.999 74 S CB -0.219 63.158 63.200 0.294 0.000 0.844 74 S HN 0.538 nan 8.310 nan 0.000 0.459 75 K N 0.219 120.666 120.400 0.079 0.000 2.097 75 K HA -0.042 4.278 4.320 0.000 0.000 0.206 75 K C 2.445 179.064 176.600 0.032 0.000 1.049 75 K CA 1.270 57.588 56.287 0.050 0.000 0.933 75 K CB -0.174 32.352 32.500 0.044 0.000 0.717 75 K HN 0.123 nan 8.250 nan 0.000 0.442 76 R N 1.160 121.677 120.500 0.028 0.000 2.090 76 R HA -0.052 4.288 4.340 0.000 0.000 0.228 76 R C 1.878 178.183 176.300 0.008 0.000 1.110 76 R CA 1.107 57.215 56.100 0.013 0.000 0.973 76 R CB -0.634 29.669 30.300 0.005 0.000 0.869 76 R HN -0.041 nan 8.270 nan 0.000 0.440 77 V N 1.512 121.434 119.914 0.014 0.000 2.295 77 V HA -0.252 3.868 4.120 0.000 0.000 0.246 77 V C 1.787 177.888 176.094 0.012 0.000 1.049 77 V CA 2.122 64.426 62.300 0.007 0.000 1.024 77 V CB -0.621 31.214 31.823 0.019 0.000 0.648 77 V HN 0.382 nan 8.190 nan 0.000 0.447 78 N N -0.037 118.676 118.700 0.022 0.000 2.166 78 N HA -0.161 4.579 4.740 0.000 0.000 0.186 78 N C 1.849 177.365 175.510 0.011 0.000 1.019 78 N CA 1.328 54.389 53.050 0.018 0.000 0.856 78 N CB -0.212 38.288 38.487 0.022 0.000 0.993 78 N HN 0.603 nan 8.380 nan 0.000 0.426 79 E N 0.470 120.676 120.200 0.010 0.000 2.072 79 E HA -0.067 4.283 4.350 0.000 0.000 0.191 79 E C 2.030 178.631 176.600 0.001 0.000 0.985 79 E CA 0.601 57.004 56.400 0.005 0.000 0.801 79 E CB -0.044 29.660 29.700 0.005 0.000 0.750 79 E HN 0.289 nan 8.360 nan 0.000 0.452 80 L N 0.575 121.797 121.223 -0.002 0.000 2.056 80 L HA -0.155 4.185 4.340 0.000 0.000 0.207 80 L C 2.363 179.230 176.870 -0.006 0.000 1.078 80 L CA 0.790 55.626 54.840 -0.006 0.000 0.749 80 L CB -0.241 41.810 42.059 -0.012 0.000 0.901 80 L HN 0.161 nan 8.230 nan 0.000 0.433 81 L N -0.514 120.707 121.223 -0.003 0.000 2.376 81 L HA -0.085 4.256 4.340 0.000 0.000 0.219 81 L C 2.614 179.484 176.870 -0.001 0.000 1.133 81 L CA 0.565 55.404 54.840 -0.002 0.000 0.816 81 L CB -0.610 41.450 42.059 0.002 0.000 0.933 81 L HN 0.221 nan 8.230 nan 0.000 0.449 82 A N -0.035 122.785 122.820 0.000 0.000 2.119 82 A HA -0.011 4.309 4.320 0.000 0.000 0.216 82 A C 1.230 178.813 177.584 -0.002 0.000 1.152 82 A CA 0.233 52.269 52.037 -0.000 0.000 0.708 82 A CB -0.163 18.837 19.000 0.001 0.000 0.805 82 A HN 0.269 nan 8.150 nan 0.000 0.460 83 R N 0.378 120.876 120.500 -0.003 0.000 2.539 83 R HA 0.236 4.577 4.340 0.000 0.000 0.275 83 R C 1.351 177.648 176.300 -0.005 0.000 1.077 83 R CA 0.440 56.537 56.100 -0.004 0.000 1.097 83 R CB 0.666 30.963 30.300 -0.005 0.000 1.018 83 R HN 0.452 nan 8.270 nan 0.000 0.483 84 S N 0.212 115.909 115.700 -0.005 0.000 2.461 84 S HA -0.112 4.358 4.470 0.000 0.000 0.228 84 S C 0.949 175.545 174.600 -0.006 0.000 1.005 84 S CA 0.861 59.058 58.200 -0.005 0.000 0.942 84 S CB -0.026 63.171 63.200 -0.004 0.000 0.776 84 S HN 0.759 nan 8.310 nan 0.000 0.514 85 D N 1.160 121.556 120.400 -0.007 0.000 2.336 85 D HA 0.150 4.790 4.640 0.000 0.000 0.228 85 D C -0.156 176.138 176.300 -0.010 0.000 1.120 85 D CA -0.249 53.746 54.000 -0.008 0.000 0.839 85 D CB -0.040 40.756 40.800 -0.007 0.000 0.932 85 D HN 0.299 nan 8.370 nan 0.000 0.509 86 V N 1.159 121.067 119.914 -0.010 0.000 2.482 86 V HA 0.154 4.274 4.120 0.000 0.000 0.295 86 V C 0.073 176.160 176.094 -0.012 0.000 1.026 86 V CA -0.691 61.602 62.300 -0.013 0.000 0.856 86 V CB 2.038 33.853 31.823 -0.013 0.000 1.001 86 V HN -0.097 nan 8.190 nan 0.000 0.424 87 D N 3.180 123.571 120.400 -0.014 0.000 2.301 87 D HA 0.261 4.901 4.640 0.000 0.000 0.206 87 D C 0.854 177.146 176.300 -0.013 0.000 0.979 87 D CA 1.188 55.180 54.000 -0.013 0.000 0.874 87 D CB 1.384 42.175 40.800 -0.014 0.000 0.968 87 D HN 0.721 nan 8.370 nan 0.000 0.510 88 G N -0.527 108.262 108.800 -0.019 0.000 2.576 88 G HA2 0.465 4.425 3.960 0.000 0.000 0.290 88 G HA3 0.465 4.425 3.960 0.000 0.000 0.290 88 G C -1.821 173.059 174.900 -0.033 0.000 1.442 88 G CA -0.436 44.652 45.100 -0.021 0.000 0.792 88 G HN -0.076 nan 8.290 nan 0.000 0.491 89 V N 0.173 120.062 119.914 -0.042 0.000 2.588 89 V HA 0.602 4.722 4.120 0.000 0.000 0.304 89 V C -0.364 175.671 176.094 -0.097 0.000 1.042 89 V CA -0.699 61.560 62.300 -0.068 0.000 0.877 89 V CB 1.733 33.513 31.823 -0.072 0.000 0.996 89 V HN 0.648 nan 8.190 nan 0.000 0.425 90 V N 6.302 126.151 119.914 -0.108 0.000 2.398 90 V HA 0.521 4.641 4.120 0.000 0.000 0.286 90 V C -0.227 175.751 176.094 -0.192 0.000 1.026 90 V CA -0.373 61.848 62.300 -0.131 0.000 0.868 90 V CB 1.728 33.500 31.823 -0.085 0.000 0.982 90 V HN 0.680 nan 8.190 nan 0.000 0.443 91 I N 4.569 124.947 120.570 -0.321 0.000 2.390 91 I HA 0.286 4.456 4.170 0.000 0.000 0.283 91 I C 0.557 176.543 176.117 -0.218 0.000 1.016 91 I CA -0.367 60.690 61.300 -0.405 0.000 1.151 91 I CB 1.867 39.299 38.000 -0.946 0.000 1.293 91 I HN 0.680 nan 8.210 nan 0.000 0.458 92 T N 2.507 117.014 114.554 -0.079 0.000 2.814 92 T HA 0.290 4.640 4.350 0.000 0.000 0.297 92 T C -0.344 174.423 174.700 0.111 0.000 0.956 92 T CA -0.169 61.943 62.100 0.019 0.000 1.123 92 T CB 0.933 69.806 68.868 0.008 0.000 0.902 92 T HN 0.557 nan 8.240 nan 0.000 0.528 93 H N 1.005 120.107 119.070 0.052 0.000 3.008 93 H HA 0.516 5.072 4.556 0.000 0.000 0.354 93 H C 0.258 175.643 175.328 0.095 0.000 1.252 93 H CA -0.508 55.604 56.048 0.107 0.000 1.117 93 H CB 1.916 31.834 29.762 0.260 0.000 1.857 93 H HN 0.949 nan 8.280 nan 0.000 0.547 94 G N -0.386 108.320 108.800 -0.157 0.000 2.599 94 G HA2 0.208 4.168 3.960 0.000 0.000 0.264 94 G HA3 0.208 4.168 3.960 0.000 0.000 0.264 94 G C 1.029 176.075 174.900 0.245 0.000 1.200 94 G CA 0.275 45.384 45.100 0.015 0.000 0.896 94 G HN 0.648 nan 8.290 nan 0.000 0.536 95 T N -2.514 112.183 114.554 0.238 0.000 3.035 95 T HA -0.008 4.342 4.350 0.000 0.000 0.259 95 T C 1.391 176.294 174.700 0.338 0.000 1.078 95 T CA 1.202 63.544 62.100 0.402 0.000 1.132 95 T CB 0.004 69.136 68.868 0.440 0.000 0.900 95 T HN 0.294 nan 8.240 nan 0.000 0.480 96 D N 2.804 123.314 120.400 0.183 0.000 2.149 96 D HA -0.061 4.580 4.640 0.000 0.000 0.198 96 D C 1.740 178.116 176.300 0.127 0.000 0.990 96 D CA 1.949 56.016 54.000 0.111 0.000 0.839 96 D CB -0.369 40.461 40.800 0.050 0.000 0.948 96 D HN 0.714 nan 8.370 nan 0.000 0.460 97 T N -1.862 112.803 114.554 0.185 0.000 3.331 97 T HA 0.222 4.572 4.350 0.000 0.000 0.282 97 T C 0.984 175.807 174.700 0.206 0.000 1.010 97 T CA -0.427 61.780 62.100 0.178 0.000 0.928 97 T CB -0.222 68.734 68.868 0.147 0.000 1.154 97 T HN -0.128 nan 8.240 nan 0.000 0.516 98 L N 1.189 122.558 121.223 0.243 0.000 2.610 98 L HA 0.283 4.623 4.340 0.000 0.000 0.232 98 L C 1.112 178.013 176.870 0.051 0.000 1.149 98 L CA 0.997 55.890 54.840 0.089 0.000 0.872 98 L CB -0.365 41.780 42.059 0.143 0.000 0.992 98 L HN 0.169 nan 8.230 nan 0.000 0.447 99 D N -0.662 119.808 120.400 0.117 0.000 2.137 99 D HA -0.112 4.528 4.640 0.000 0.000 0.202 99 D C 1.873 178.177 176.300 0.007 0.000 0.970 99 D CA 0.996 55.039 54.000 0.072 0.000 0.837 99 D CB 0.312 41.152 40.800 0.068 0.000 0.981 99 D HN 0.354 nan 8.370 nan 0.000 0.475 100 E N 0.245 120.450 120.200 0.008 0.000 2.024 100 E HA 0.028 4.378 4.350 0.000 0.000 0.190 100 E C 2.201 178.779 176.600 -0.036 0.000 0.974 100 E CA 0.715 57.132 56.400 0.029 0.000 0.810 100 E CB -0.223 29.504 29.700 0.045 0.000 0.775 100 E HN -0.070 nan 8.360 nan 0.000 0.453 101 S N 1.362 116.953 115.700 -0.181 0.000 2.378 101 S HA -0.164 4.306 4.470 0.000 0.000 0.229 101 S C -0.877 173.383 174.600 -0.567 0.000 1.052 101 S CA 2.022 60.016 58.200 -0.344 0.000 1.084 101 S CB -1.350 61.535 63.200 -0.525 0.000 0.950 101 S HN 0.175 nan 8.310 nan 0.000 0.440 102 P HA -0.068 nan 4.420 nan 0.000 0.218 102 P C 1.154 178.302 177.300 -0.253 0.000 1.149 102 P CA 0.841 63.351 63.100 -0.983 0.000 0.817 102 P CB -0.056 31.131 31.700 -0.855 0.000 0.785 103 Y N -0.979 119.174 120.300 -0.245 0.000 2.314 103 Y HA -0.104 4.446 4.550 0.000 0.000 0.293 103 Y C 2.107 177.955 175.900 -0.086 0.000 1.129 103 Y CA 0.883 58.898 58.100 -0.142 0.000 1.201 103 Y CB -0.912 37.472 38.460 -0.127 0.000 0.999 103 Y HN -0.167 nan 8.280 nan 0.000 0.541 104 F N -0.216 119.598 119.950 -0.225 0.000 2.102 104 F HA -0.230 4.297 4.527 0.000 0.000 0.298 104 F C 1.936 177.612 175.800 -0.207 0.000 1.105 104 F CA 1.480 59.333 58.000 -0.244 0.000 1.239 104 F CB -0.377 38.545 39.000 -0.129 0.000 0.991 104 F HN -0.040 nan 8.300 nan 0.000 0.474 105 L N 0.306 121.617 121.223 0.147 0.000 2.201 105 L HA -0.207 4.134 4.340 0.000 0.000 0.212 105 L C 1.947 178.809 176.870 -0.012 0.000 1.105 105 L CA 1.491 56.411 54.840 0.133 0.000 0.775 105 L CB -1.658 40.586 42.059 0.308 0.000 0.913 105 L HN 0.273 nan 8.230 nan 0.000 0.440 106 N N 0.305 118.946 118.700 -0.099 0.000 2.364 106 N HA -0.154 4.586 4.740 0.000 0.000 0.183 106 N C 1.660 177.091 175.510 -0.132 0.000 1.022 106 N CA 1.017 54.005 53.050 -0.103 0.000 0.883 106 N CB 0.094 38.508 38.487 -0.122 0.000 0.965 106 N HN 0.324 nan 8.380 nan 0.000 0.438 107 L N -1.568 119.474 121.223 -0.302 0.000 2.556 107 L HA 0.190 4.530 4.340 0.000 0.000 0.226 107 L C 1.614 178.377 176.870 -0.179 0.000 1.089 107 L CA 0.903 55.587 54.840 -0.261 0.000 0.864 107 L CB 0.018 41.710 42.059 -0.613 0.000 1.067 107 L HN 0.235 nan 8.230 nan 0.000 0.477 108 T N -4.235 110.187 114.554 -0.221 0.000 2.990 108 T HA 0.187 4.537 4.350 0.000 0.000 0.250 108 T C 0.684 175.361 174.700 -0.039 0.000 1.041 108 T CA -0.106 61.901 62.100 -0.156 0.000 1.010 108 T CB 0.005 68.719 68.868 -0.257 0.000 1.003 108 T HN -0.101 nan 8.240 nan 0.000 0.499 109 V N 3.219 123.130 119.914 -0.005 0.000 2.521 109 V HA 0.243 4.363 4.120 0.000 0.000 0.286 109 V C 0.631 176.738 176.094 0.022 0.000 1.034 109 V CA -0.215 62.101 62.300 0.027 0.000 1.045 109 V CB 0.815 32.667 31.823 0.049 0.000 0.974 109 V HN 0.312 nan 8.190 nan 0.000 0.480 110 K N 3.188 123.598 120.400 0.016 0.000 2.811 110 K HA 0.330 4.650 4.320 0.000 0.000 0.217 110 K C 0.060 176.667 176.600 0.011 0.000 1.115 110 K CA 0.129 56.422 56.287 0.010 0.000 1.179 110 K CB 0.789 33.290 32.500 0.002 0.000 0.994 110 K HN 0.597 nan 8.250 nan 0.000 0.464 111 S N -0.172 115.540 115.700 0.021 0.000 2.556 111 S HA 0.286 4.756 4.470 0.000 0.000 0.271 111 S C -0.297 174.322 174.600 0.031 0.000 1.135 111 S CA -0.569 57.643 58.200 0.019 0.000 0.858 111 S CB 1.428 64.637 63.200 0.014 0.000 1.114 111 S HN 0.089 nan 8.310 nan 0.000 0.468 112 D N 1.592 122.006 120.400 0.024 0.000 2.348 112 D HA 0.125 4.765 4.640 0.000 0.000 0.211 112 D C 0.004 176.317 176.300 0.021 0.000 0.998 112 D CA 0.534 54.553 54.000 0.032 0.000 0.873 112 D CB 0.214 41.026 40.800 0.020 0.000 0.925 112 D HN 0.463 nan 8.370 nan 0.000 0.524 113 K N 1.808 122.216 120.400 0.014 0.000 2.436 113 K HA 0.108 4.428 4.320 0.000 0.000 0.275 113 K C -2.462 174.144 176.600 0.010 0.000 0.999 113 K CA -1.220 55.071 56.287 0.007 0.000 0.980 113 K CB 0.193 32.695 32.500 0.002 0.000 0.919 113 K HN -0.095 nan 8.250 nan 0.000 0.484 114 P HA -0.014 nan 4.420 nan 0.000 0.267 114 P C -0.954 176.350 177.300 0.008 0.000 1.209 114 P CA -0.082 63.026 63.100 0.012 0.000 0.763 114 P CB 0.536 32.246 31.700 0.016 0.000 0.816 115 V N 5.571 125.499 119.914 0.024 0.000 2.313 115 V HA 0.202 4.323 4.120 0.000 0.000 0.278 115 V C 0.057 176.181 176.094 0.051 0.000 1.017 115 V CA -0.518 61.793 62.300 0.019 0.000 0.823 115 V CB 1.684 33.544 31.823 0.061 0.000 1.010 115 V HN 0.211 nan 8.190 nan 0.000 0.443 116 V N 5.766 125.675 119.914 -0.009 0.000 2.313 116 V HA 0.446 4.566 4.120 0.000 0.000 0.278 116 V C -0.227 175.852 176.094 -0.025 0.000 1.017 116 V CA -0.534 61.784 62.300 0.029 0.000 0.823 116 V CB 1.038 32.867 31.823 0.010 0.000 1.010 116 V HN 0.617 nan 8.190 nan 0.000 0.443 117 F N 3.638 123.560 119.950 -0.046 0.000 2.429 117 F HA 0.531 5.058 4.527 0.000 0.000 0.348 117 F C 0.346 176.104 175.800 -0.071 0.000 1.109 117 F CA 0.278 58.239 58.000 -0.065 0.000 1.232 117 F CB 1.506 40.437 39.000 -0.116 0.000 1.157 117 F HN 0.323 nan 8.300 nan 0.000 0.564 118 V N 2.795 122.763 119.914 0.089 0.000 2.971 118 V HA 0.930 5.050 4.120 0.000 0.000 0.309 118 V C -1.192 174.940 176.094 0.064 0.000 1.130 118 V CA -0.331 61.992 62.300 0.038 0.000 0.964 118 V CB 1.751 33.581 31.823 0.011 0.000 1.029 118 V HN 0.991 nan 8.190 nan 0.000 0.427 119 A N 4.125 126.964 122.820 0.032 0.000 2.568 119 A HA 1.092 5.412 4.320 0.000 0.000 0.291 119 A C -0.873 176.756 177.584 0.076 0.000 1.159 119 A CA -0.247 51.832 52.037 0.070 0.000 0.679 119 A CB 1.725 20.774 19.000 0.082 0.000 1.285 119 A HN 2.331 nan 8.150 nan 0.000 0.428 120 A N -0.531 122.352 122.820 0.106 0.000 2.520 120 A HA 0.602 4.922 4.320 0.000 0.000 0.298 120 A C 0.010 177.673 177.584 0.131 0.000 1.051 120 A CA -0.439 51.663 52.037 0.107 0.000 0.690 120 A CB 0.959 20.007 19.000 0.079 0.000 1.281 120 A HN 0.693 nan 8.150 nan 0.000 0.402 121 M N 0.473 120.152 119.600 0.132 0.000 2.476 121 M HA 0.122 4.602 4.480 0.000 0.000 0.262 121 M C 0.668 177.031 176.300 0.105 0.000 1.111 121 M CA 1.174 56.549 55.300 0.125 0.000 1.127 121 M CB -0.642 32.029 32.600 0.118 0.000 1.376 121 M HN 0.689 nan 8.290 nan 0.000 0.465 122 R N 0.750 121.303 120.500 0.088 0.000 2.589 122 R HA 0.414 4.754 4.340 0.000 0.000 0.293 122 R C -2.358 173.981 176.300 0.066 0.000 0.963 122 R CA -1.748 54.396 56.100 0.072 0.000 0.905 122 R CB 1.106 31.432 30.300 0.043 0.000 1.144 122 R HN -0.043 nan 8.270 nan 0.000 0.459 123 P HA -0.009 nan 4.420 nan 0.000 0.272 123 P C -0.014 177.285 177.300 -0.001 0.000 1.230 123 P CA 0.035 63.157 63.100 0.036 0.000 0.788 123 P CB 0.791 32.473 31.700 -0.030 0.000 0.949 124 A N 2.057 124.880 122.820 0.004 0.000 2.024 124 A HA -0.169 4.151 4.320 0.000 0.000 0.220 124 A C 1.877 179.447 177.584 -0.024 0.000 1.164 124 A CA 2.416 54.451 52.037 -0.003 0.000 0.643 124 A CB -1.875 17.127 19.000 0.004 0.000 0.806 124 A HN 0.688 nan 8.150 nan 0.000 0.451 125 T N -2.492 112.033 114.554 -0.049 0.000 3.067 125 T HA 0.473 4.823 4.350 0.000 0.000 0.261 125 T C 0.911 175.568 174.700 -0.072 0.000 1.110 125 T CA 0.464 62.525 62.100 -0.065 0.000 1.113 125 T CB -0.480 68.333 68.868 -0.092 0.000 0.917 125 T HN 0.633 nan 8.240 nan 0.000 0.499 126 A N 1.493 124.269 122.820 -0.073 0.000 2.386 126 A HA 0.556 4.876 4.320 0.000 0.000 0.248 126 A C 0.391 177.953 177.584 -0.036 0.000 1.082 126 A CA -0.688 51.311 52.037 -0.063 0.000 0.789 126 A CB -0.244 18.724 19.000 -0.053 0.000 1.025 126 A HN 0.563 nan 8.150 nan 0.000 0.490 127 I N 1.309 121.860 120.570 -0.032 0.000 2.668 127 I HA 0.010 4.181 4.170 0.000 0.000 0.285 127 I C 0.685 176.794 176.117 -0.012 0.000 1.168 127 I CA 0.667 61.955 61.300 -0.021 0.000 1.424 127 I CB 0.084 38.073 38.000 -0.018 0.000 1.377 127 I HN 0.780 nan 8.210 nan 0.000 0.560 128 S N 3.759 119.452 115.700 -0.011 0.000 3.682 128 S HA -0.183 4.287 4.470 0.000 0.000 0.354 128 S C 0.451 175.052 174.600 0.001 0.000 1.034 128 S CA 0.341 58.537 58.200 -0.005 0.000 1.084 128 S CB -1.216 61.983 63.200 -0.003 0.000 0.903 128 S HN 0.923 nan 8.310 nan 0.000 0.470 129 A N 1.517 124.337 122.820 -0.001 0.000 2.548 129 A HA 0.305 4.625 4.320 0.000 0.000 0.247 129 A C 1.342 178.936 177.584 0.017 0.000 1.067 129 A CA 0.398 52.440 52.037 0.008 0.000 0.757 129 A CB 0.233 19.235 19.000 0.003 0.000 0.996 129 A HN 0.593 nan 8.150 nan 0.000 0.504 130 D N 3.128 123.546 120.400 0.030 0.000 2.317 130 D HA -0.054 4.586 4.640 0.000 0.000 0.211 130 D C 1.513 177.837 176.300 0.041 0.000 0.966 130 D CA 1.059 55.081 54.000 0.037 0.000 0.876 130 D CB -0.734 40.097 40.800 0.051 0.000 0.927 130 D HN 0.552 nan 8.370 nan 0.000 0.519 131 G N 2.175 110.999 108.800 0.041 0.000 2.553 131 G HA2 -0.248 3.712 3.960 0.000 0.000 0.218 131 G HA3 -0.248 3.712 3.960 0.000 0.000 0.218 131 G C -0.522 174.403 174.900 0.043 0.000 1.195 131 G CA 1.028 46.154 45.100 0.043 0.000 0.779 131 G HN 0.344 nan 8.290 nan 0.000 0.577 132 P HA -0.129 nan 4.420 nan 0.000 0.215 132 P C 1.987 179.325 177.300 0.063 0.000 1.157 132 P CA 1.460 64.584 63.100 0.040 0.000 0.874 132 P CB -0.102 31.607 31.700 0.015 0.000 0.790 133 M N -0.839 118.788 119.600 0.045 0.000 2.200 133 M HA -0.059 4.421 4.480 0.000 0.000 0.265 133 M C 1.438 177.801 176.300 0.105 0.000 1.066 133 M CA 1.710 57.047 55.300 0.062 0.000 1.127 133 M CB -1.225 31.387 32.600 0.020 0.000 1.379 133 M HN -0.232 nan 8.290 nan 0.000 0.420 134 N N 0.274 119.016 118.700 0.070 0.000 2.120 134 N HA -0.148 4.592 4.740 0.000 0.000 0.188 134 N C 1.617 177.163 175.510 0.060 0.000 1.024 134 N CA 1.420 54.505 53.050 0.058 0.000 0.852 134 N CB -0.723 37.791 38.487 0.045 0.000 1.003 134 N HN 0.341 nan 8.380 nan 0.000 0.424 135 L N -0.033 121.230 121.223 0.068 0.000 2.056 135 L HA -0.105 4.235 4.340 0.000 0.000 0.207 135 L C 2.089 178.999 176.870 0.066 0.000 1.078 135 L CA 1.451 56.323 54.840 0.053 0.000 0.749 135 L CB -0.931 41.159 42.059 0.051 0.000 0.901 135 L HN 0.190 nan 8.230 nan 0.000 0.433 136 Y N -0.044 120.251 120.300 -0.008 0.000 2.145 136 Y HA -0.136 4.414 4.550 0.000 0.000 0.286 136 Y C 2.275 178.168 175.900 -0.013 0.000 1.145 136 Y CA 1.981 60.075 58.100 -0.010 0.000 1.148 136 Y CB -0.679 37.776 38.460 -0.009 0.000 0.981 136 Y HN 0.208 nan 8.280 nan 0.000 0.507 137 G N -0.345 108.521 108.800 0.110 0.000 2.418 137 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 137 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 137 G C 1.785 176.652 174.900 -0.054 0.000 1.158 137 G CA 0.902 46.014 45.100 0.020 0.000 0.771 137 G HN 0.598 nan 8.290 nan 0.000 0.545 138 A N 0.125 122.925 122.820 -0.034 0.000 1.902 138 A HA 0.086 4.406 4.320 0.000 0.000 0.217 138 A C 2.596 180.138 177.584 -0.069 0.000 1.181 138 A CA 1.806 53.820 52.037 -0.037 0.000 0.623 138 A CB -0.631 18.356 19.000 -0.022 0.000 0.818 138 A HN 0.250 nan 8.150 nan 0.000 0.443 139 V N 0.273 120.123 119.914 -0.107 0.000 2.427 139 V HA -0.247 3.874 4.120 0.000 0.000 0.248 139 V C 2.528 178.522 176.094 -0.166 0.000 1.051 139 V CA 2.297 64.519 62.300 -0.131 0.000 1.048 139 V CB -0.620 31.116 31.823 -0.145 0.000 0.666 139 V HN 0.672 nan 8.190 nan 0.000 0.456 140 K N -0.050 120.200 120.400 -0.251 0.000 2.057 140 K HA -0.158 4.162 4.320 0.000 0.000 0.207 140 K C 2.058 178.588 176.600 -0.117 0.000 1.049 140 K CA 1.587 57.731 56.287 -0.238 0.000 0.931 140 K CB -0.126 32.186 32.500 -0.313 0.000 0.714 140 K HN 0.344 nan 8.250 nan 0.000 0.440 141 V N 1.126 120.992 119.914 -0.079 0.000 2.307 141 V HA -0.206 3.914 4.120 0.000 0.000 0.245 141 V C 2.405 178.508 176.094 0.015 0.000 1.045 141 V CA 1.952 64.248 62.300 -0.008 0.000 1.024 141 V CB -0.579 31.255 31.823 0.019 0.000 0.651 141 V HN 0.476 nan 8.190 nan 0.000 0.449 142 A N -0.169 122.641 122.820 -0.016 0.000 1.969 142 A HA -0.011 4.309 4.320 0.000 0.000 0.218 142 A C 2.264 179.836 177.584 -0.021 0.000 1.169 142 A CA 1.788 53.816 52.037 -0.015 0.000 0.635 142 A CB -0.530 18.449 19.000 -0.034 0.000 0.810 142 A HN 0.571 nan 8.150 nan 0.000 0.445 143 A N -0.909 121.887 122.820 -0.039 0.000 2.169 143 A HA 0.105 4.425 4.320 0.000 0.000 0.212 143 A C 0.803 178.373 177.584 -0.023 0.000 1.153 143 A CA 0.573 52.587 52.037 -0.039 0.000 0.756 143 A CB -0.166 18.796 19.000 -0.063 0.000 0.813 143 A HN 0.384 nan 8.150 nan 0.000 0.471 144 D N 0.071 120.466 120.400 -0.008 0.000 2.277 144 D HA 0.189 4.829 4.640 0.000 0.000 0.249 144 D C 0.723 177.040 176.300 0.029 0.000 1.134 144 D CA -0.221 53.788 54.000 0.015 0.000 0.863 144 D CB 0.872 41.696 40.800 0.040 0.000 1.143 144 D HN -0.064 nan 8.370 nan 0.000 0.458 145 K N 2.839 123.249 120.400 0.017 0.000 2.283 145 K HA -0.056 4.264 4.320 0.000 0.000 0.202 145 K C 0.969 177.576 176.600 0.011 0.000 1.048 145 K CA 0.440 56.733 56.287 0.010 0.000 0.948 145 K CB 0.067 32.568 32.500 0.003 0.000 0.742 145 K HN 0.441 nan 8.250 nan 0.000 0.458 146 N N 0.651 119.372 118.700 0.035 0.000 2.550 146 N HA -0.040 4.700 4.740 0.000 0.000 0.186 146 N C 1.043 176.525 175.510 -0.047 0.000 1.110 146 N CA 0.502 53.568 53.050 0.026 0.000 0.912 146 N CB 0.138 38.685 38.487 0.099 0.000 0.968 146 N HN 0.019 nan 8.380 nan 0.000 0.448 147 S N 0.116 115.828 115.700 0.020 0.000 2.562 147 S HA 0.116 4.586 4.470 0.000 0.000 0.221 147 S C 0.828 175.375 174.600 -0.089 0.000 0.975 147 S CA -0.061 58.120 58.200 -0.033 0.000 0.918 147 S CB 0.524 63.807 63.200 0.138 0.000 0.772 147 S HN 0.253 nan 8.310 nan 0.000 0.531 148 R N 0.714 121.178 120.500 -0.059 0.000 2.643 148 R HA 0.313 4.653 4.340 0.000 0.000 0.270 148 R C 1.229 177.503 176.300 -0.044 0.000 1.061 148 R CA 0.659 56.737 56.100 -0.036 0.000 1.107 148 R CB -0.009 30.281 30.300 -0.017 0.000 0.999 148 R HN 0.314 nan 8.270 nan 0.000 0.460 149 G N 1.810 110.614 108.800 0.007 0.000 2.225 149 G HA2 -0.336 3.624 3.960 0.000 0.000 0.267 149 G HA3 -0.336 3.624 3.960 0.000 0.000 0.267 149 G C 0.554 175.504 174.900 0.083 0.000 1.024 149 G CA 0.548 45.693 45.100 0.075 0.000 0.784 149 G HN 0.673 nan 8.290 nan 0.000 0.507 150 R N -0.345 120.119 120.500 -0.060 0.000 2.437 150 R HA 0.463 4.803 4.340 0.000 0.000 0.257 150 R C 1.426 177.458 176.300 -0.447 0.000 0.927 150 R CA 0.410 56.393 56.100 -0.195 0.000 1.078 150 R CB 0.651 30.820 30.300 -0.219 0.000 1.161 150 R HN 1.464 nan 8.270 nan 0.000 0.529 151 G N 0.838 109.337 108.800 -0.501 0.000 2.757 151 G HA2 -0.241 3.719 3.960 0.000 0.000 0.638 151 G HA3 -0.241 3.719 3.960 0.000 0.000 0.638 151 G C -0.428 174.377 174.900 -0.157 0.000 1.344 151 G CA -0.820 43.972 45.100 -0.513 0.000 0.855 151 G HN -0.011 nan 8.290 nan 0.000 0.537 152 V N 0.934 120.807 119.914 -0.068 0.000 2.585 152 V HA 0.385 4.505 4.120 0.000 0.000 0.296 152 V C 1.151 177.269 176.094 0.040 0.000 1.035 152 V CA 0.376 62.697 62.300 0.035 0.000 1.084 152 V CB 0.577 32.453 31.823 0.088 0.000 0.953 152 V HN 0.633 nan 8.190 nan 0.000 0.483 153 L N 5.464 126.743 121.223 0.093 0.000 2.334 153 L HA 0.701 5.041 4.340 0.000 0.000 0.272 153 L C -0.575 176.369 176.870 0.123 0.000 1.020 153 L CA -0.825 54.074 54.840 0.099 0.000 0.812 153 L CB 1.900 44.024 42.059 0.108 0.000 1.264 153 L HN 0.297 nan 8.230 nan 0.000 0.439 154 V N 2.717 122.682 119.914 0.085 0.000 2.443 154 V HA 0.361 4.481 4.120 0.000 0.000 0.293 154 V C -0.373 175.728 176.094 0.011 0.000 1.021 154 V CA -0.559 61.761 62.300 0.034 0.000 0.848 154 V CB 2.067 33.855 31.823 -0.057 0.000 0.998 154 V HN 0.424 nan 8.190 nan 0.000 0.424 155 V N 7.135 127.046 119.914 -0.005 0.000 2.350 155 V HA 0.640 4.760 4.120 0.000 0.000 0.285 155 V C -0.537 175.535 176.094 -0.036 0.000 1.014 155 V CA -0.286 62.005 62.300 -0.015 0.000 0.831 155 V CB 1.388 33.211 31.823 0.000 0.000 1.000 155 V HN 0.667 nan 8.190 nan 0.000 0.433 156 L N 3.598 124.801 121.223 -0.034 0.000 2.466 156 L HA 0.563 4.903 4.340 0.000 0.000 0.258 156 L C 0.216 177.094 176.870 0.013 0.000 0.973 156 L CA -0.533 54.309 54.840 0.004 0.000 0.826 156 L CB 1.880 43.955 42.059 0.028 0.000 1.372 156 L HN 0.571 nan 8.230 nan 0.000 0.409 157 N N 2.018 120.734 118.700 0.027 0.000 2.725 157 N HA -0.222 4.518 4.740 0.000 0.000 0.251 157 N C -0.293 175.190 175.510 -0.045 0.000 1.031 157 N CA 1.186 54.242 53.050 0.011 0.000 0.720 157 N CB -0.816 37.696 38.487 0.042 0.000 0.930 157 N HN 0.806 nan 8.380 nan 0.000 0.543 158 D N -2.888 117.488 120.400 -0.041 0.000 3.079 158 D HA -0.228 4.412 4.640 0.000 0.000 0.214 158 D C -0.449 175.767 176.300 -0.140 0.000 1.145 158 D CA 1.087 55.050 54.000 -0.061 0.000 0.958 158 D CB -0.531 40.242 40.800 -0.045 0.000 1.117 158 D HN 0.515 nan 8.370 nan 0.000 0.416 159 R N 0.098 120.478 120.500 -0.201 0.000 2.664 159 R HA 0.690 5.030 4.340 0.000 0.000 0.286 159 R C 0.440 176.643 176.300 -0.163 0.000 0.967 159 R CA -0.731 55.146 56.100 -0.372 0.000 0.933 159 R CB 1.102 30.905 30.300 -0.829 0.000 1.146 159 R HN 0.067 nan 8.270 nan 0.000 0.468 160 I N 1.352 121.874 120.570 -0.079 0.000 2.405 160 I HA 0.340 4.510 4.170 0.000 0.000 0.280 160 I C 0.644 176.897 176.117 0.226 0.000 1.027 160 I CA -0.561 60.783 61.300 0.073 0.000 1.161 160 I CB 1.826 39.872 38.000 0.076 0.000 1.300 160 I HN 0.542 nan 8.210 nan 0.000 0.463 161 G N 3.068 112.018 108.800 0.250 0.000 2.410 161 G HA2 0.417 4.378 3.960 0.000 0.000 0.330 161 G HA3 0.417 4.378 3.960 0.000 0.000 0.330 161 G C -0.574 174.446 174.900 0.200 0.000 1.142 161 G CA -0.382 44.914 45.100 0.326 0.000 0.902 161 G HN 0.449 nan 8.290 nan 0.000 0.491 162 S N -0.120 115.698 115.700 0.197 0.000 2.565 162 S HA 0.415 4.885 4.470 0.000 0.000 0.274 162 S C 1.629 176.245 174.600 0.027 0.000 1.309 162 S CA 0.149 58.402 58.200 0.088 0.000 1.043 162 S CB 1.059 64.305 63.200 0.076 0.000 0.939 162 S HN 1.054 nan 8.310 nan 0.000 0.504 163 A N 4.464 127.272 122.820 -0.019 0.000 2.070 163 A HA -0.053 4.267 4.320 0.000 0.000 0.220 163 A C 2.037 179.617 177.584 -0.008 0.000 1.159 163 A CA 1.585 53.614 52.037 -0.013 0.000 0.656 163 A CB -0.482 18.514 19.000 -0.008 0.000 0.800 163 A HN 0.832 nan 8.150 nan 0.000 0.453 164 R N -1.400 119.006 120.500 -0.157 0.000 2.153 164 R HA 0.058 4.399 4.340 0.000 0.000 0.218 164 R C 0.877 176.856 176.300 -0.535 0.000 1.072 164 R CA 1.665 57.512 56.100 -0.421 0.000 0.990 164 R CB -0.438 29.460 30.300 -0.671 0.000 0.889 164 R HN 0.462 nan 8.270 nan 0.000 0.452 165 F N -1.309 118.628 119.950 -0.022 0.000 2.619 165 F HA 0.364 4.891 4.527 0.000 0.000 0.281 165 F C 0.638 176.431 175.800 -0.012 0.000 1.065 165 F CA -1.020 56.961 58.000 -0.033 0.000 1.304 165 F CB -0.428 38.558 39.000 -0.023 0.000 1.059 165 F HN -0.179 nan 8.300 nan 0.000 0.648 166 I N 1.466 122.160 120.570 0.207 0.000 2.710 166 I HA 0.217 4.387 4.170 0.000 0.000 0.286 166 I C 0.436 176.685 176.117 0.221 0.000 1.181 166 I CA 0.214 61.644 61.300 0.216 0.000 1.430 166 I CB 0.234 38.385 38.000 0.251 0.000 1.367 166 I HN 0.225 nan 8.210 nan 0.000 0.577 167 S N 5.779 121.629 115.700 0.250 0.000 2.596 167 S HA 0.444 4.915 4.470 0.000 0.000 0.270 167 S C -0.725 173.847 174.600 -0.046 0.000 1.155 167 S CA -1.189 57.119 58.200 0.180 0.000 0.827 167 S CB 1.057 64.293 63.200 0.059 0.000 1.130 167 S HN 0.586 nan 8.310 nan 0.000 0.467 168 K N 1.435 121.642 120.400 -0.323 0.000 2.315 168 K HA 0.225 4.545 4.320 0.000 0.000 0.291 168 K C 1.176 177.582 176.600 -0.323 0.000 1.074 168 K CA 0.447 56.283 56.287 -0.752 0.000 0.936 168 K CB 0.037 32.168 32.500 -0.614 0.000 1.049 168 K HN 0.815 nan 8.250 nan 0.000 0.471 169 T N 0.506 114.902 114.554 -0.264 0.000 3.057 169 T HA 0.035 4.385 4.350 0.000 0.000 0.254 169 T C 0.561 175.195 174.700 -0.109 0.000 1.094 169 T CA -0.087 61.935 62.100 -0.129 0.000 1.088 169 T CB 0.075 68.898 68.868 -0.076 0.000 0.934 169 T HN 0.405 nan 8.240 nan 0.000 0.497 170 N N -0.126 118.490 118.700 -0.141 0.000 2.238 170 N HA 0.565 5.305 4.740 0.000 0.000 0.302 170 N C 0.894 176.341 175.510 -0.104 0.000 1.072 170 N CA 0.075 53.069 53.050 -0.094 0.000 0.792 170 N CB 2.194 40.642 38.487 -0.064 0.000 1.425 170 N HN 0.089 nan 8.380 nan 0.000 0.478 171 A N 1.744 124.523 122.820 -0.069 0.000 1.969 171 A HA -0.004 4.317 4.320 0.000 0.000 0.218 171 A C 1.107 178.667 177.584 -0.039 0.000 1.169 171 A CA 1.539 53.541 52.037 -0.057 0.000 0.635 171 A CB 0.012 18.986 19.000 -0.044 0.000 0.810 171 A HN 0.597 nan 8.150 nan 0.000 0.445 172 S N -1.409 114.275 115.700 -0.027 0.000 2.893 172 S HA 0.137 4.607 4.470 0.000 0.000 0.258 172 S C 0.322 174.928 174.600 0.009 0.000 1.034 172 S CA 0.186 58.385 58.200 -0.002 0.000 1.167 172 S CB 0.368 63.570 63.200 0.004 0.000 1.137 172 S HN 0.754 nan 8.310 nan 0.000 0.650 173 T N -0.330 114.224 114.554 -0.000 0.000 2.934 173 T HA 0.611 4.961 4.350 0.000 0.000 0.283 173 T C 1.217 175.940 174.700 0.038 0.000 1.005 173 T CA -0.791 61.319 62.100 0.016 0.000 1.041 173 T CB 0.808 69.682 68.868 0.009 0.000 1.042 173 T HN 0.017 nan 8.240 nan 0.000 0.505 174 L N 0.651 121.905 121.223 0.052 0.000 2.141 174 L HA 0.017 4.357 4.340 0.000 0.000 0.209 174 L C 1.985 178.916 176.870 0.102 0.000 1.094 174 L CA 1.262 56.149 54.840 0.078 0.000 0.763 174 L CB -0.409 41.686 42.059 0.061 0.000 0.908 174 L HN 0.818 nan 8.230 nan 0.000 0.437 175 D N -1.935 118.513 120.400 0.079 0.000 2.336 175 D HA -0.092 4.548 4.640 0.000 0.000 0.228 175 D C 1.659 178.020 176.300 0.101 0.000 1.120 175 D CA 0.328 54.388 54.000 0.100 0.000 0.839 175 D CB 0.020 40.867 40.800 0.078 0.000 0.932 175 D HN 0.011 nan 8.370 nan 0.000 0.509 176 T N -0.289 114.293 114.554 0.047 0.000 2.759 176 T HA -0.150 4.200 4.350 0.000 0.000 0.269 176 T C 0.310 174.914 174.700 -0.160 0.000 1.042 176 T CA 0.619 62.659 62.100 -0.099 0.000 1.140 176 T CB -0.536 68.191 68.868 -0.235 0.000 0.864 176 T HN 0.091 nan 8.240 nan 0.000 0.455 177 F N 2.909 122.926 119.950 0.111 0.000 2.468 177 F HA 0.406 4.933 4.527 0.000 0.000 0.356 177 F C 0.717 176.655 175.800 0.230 0.000 1.167 177 F CA -0.116 57.970 58.000 0.144 0.000 1.135 177 F CB 0.249 39.335 39.000 0.144 0.000 1.197 177 F HN 0.000 nan 8.300 nan 0.000 0.569 178 K N 1.833 122.368 120.400 0.224 0.000 2.466 178 K HA 0.910 5.230 4.320 0.000 0.000 0.260 178 K C -1.131 175.459 176.600 -0.018 0.000 1.011 178 K CA -1.409 54.934 56.287 0.094 0.000 0.871 178 K CB 2.368 34.893 32.500 0.042 0.000 1.404 178 K HN 0.330 nan 8.250 nan 0.000 0.450 179 A N 1.946 124.656 122.820 -0.183 0.000 3.007 179 A HA 0.304 4.625 4.320 0.000 0.000 0.314 179 A C -2.198 175.266 177.584 -0.199 0.000 1.153 179 A CA -1.158 50.796 52.037 -0.139 0.000 0.780 179 A CB 0.364 19.305 19.000 -0.099 0.000 1.258 179 A HN 0.436 nan 8.150 nan 0.000 0.460 180 P HA -0.221 nan 4.420 nan 0.000 0.216 180 P C 0.859 178.079 177.300 -0.135 0.000 1.154 180 P CA 1.515 64.545 63.100 -0.118 0.000 0.865 180 P CB 0.395 32.050 31.700 -0.074 0.000 0.789 181 E N -0.586 119.524 120.200 -0.151 0.000 2.371 181 E HA -0.066 4.284 4.350 0.000 0.000 0.194 181 E C 1.292 177.740 176.600 -0.253 0.000 1.012 181 E CA 0.802 57.100 56.400 -0.170 0.000 0.860 181 E CB 0.053 29.663 29.700 -0.150 0.000 0.811 181 E HN 0.431 nan 8.360 nan 0.000 0.502 182 E N -0.711 119.287 120.200 -0.336 0.000 2.541 182 E HA 0.253 4.603 4.350 0.000 0.000 0.219 182 E C 0.851 177.287 176.600 -0.274 0.000 0.922 182 E CA 0.451 56.585 56.400 -0.444 0.000 1.095 182 E CB 0.924 30.014 29.700 -1.017 0.000 1.112 182 E HN 0.181 nan 8.360 nan 0.000 0.516 183 G N 0.502 109.132 108.800 -0.284 0.000 2.569 183 G HA2 -0.306 3.654 3.960 0.000 0.000 0.259 183 G HA3 -0.306 3.654 3.960 0.000 0.000 0.259 183 G C -0.759 173.910 174.900 -0.385 0.000 1.263 183 G CA -0.001 44.894 45.100 -0.342 0.000 0.928 183 G HN 0.132 nan 8.290 nan 0.000 0.572 184 Y N -0.664 119.681 120.300 0.075 0.000 2.509 184 Y HA 0.644 5.194 4.550 0.000 0.000 0.341 184 Y C 1.571 177.551 175.900 0.133 0.000 1.038 184 Y CA -0.847 57.319 58.100 0.110 0.000 1.089 184 Y CB 1.497 40.012 38.460 0.091 0.000 1.241 184 Y HN 0.382 nan 8.280 nan 0.000 0.468 185 L N 1.131 122.557 121.223 0.339 0.000 2.156 185 L HA 0.151 4.491 4.340 0.000 0.000 0.208 185 L C 0.994 178.088 176.870 0.374 0.000 1.095 185 L CA 1.157 56.186 54.840 0.314 0.000 0.770 185 L CB -0.270 41.969 42.059 0.300 0.000 0.914 185 L HN 0.840 nan 8.230 nan 0.000 0.439 186 G N -1.106 107.863 108.800 0.283 0.000 2.608 186 G HA2 0.520 4.480 3.960 0.000 0.000 0.291 186 G HA3 0.520 4.480 3.960 0.000 0.000 0.291 186 G C -1.703 173.193 174.900 -0.006 0.000 1.425 186 G CA -0.048 45.105 45.100 0.089 0.000 0.787 186 G HN -0.151 nan 8.290 nan 0.000 0.484 187 V N -2.357 117.525 119.914 -0.052 0.000 3.040 187 V HA 0.823 4.943 4.120 0.000 0.000 0.312 187 V C -0.632 175.451 176.094 -0.019 0.000 1.115 187 V CA -1.214 61.050 62.300 -0.061 0.000 0.998 187 V CB 1.934 33.731 31.823 -0.044 0.000 1.042 187 V HN 0.757 nan 8.190 nan 0.000 0.433 188 I N 4.105 124.663 120.570 -0.019 0.000 2.405 188 I HA 0.517 4.688 4.170 0.000 0.000 0.280 188 I C -1.073 175.085 176.117 0.069 0.000 1.027 188 I CA -0.261 61.055 61.300 0.026 0.000 1.161 188 I CB 1.270 39.269 38.000 -0.002 0.000 1.300 188 I HN 0.379 nan 8.210 nan 0.000 0.463 189 I N 4.587 125.255 120.570 0.163 0.000 2.466 189 I HA 0.367 4.537 4.170 0.000 0.000 0.289 189 I C 0.978 177.198 176.117 0.172 0.000 1.026 189 I CA -0.572 60.802 61.300 0.124 0.000 1.078 189 I CB 1.320 39.338 38.000 0.030 0.000 1.249 189 I HN 0.812 nan 8.210 nan 0.000 0.429 190 G N 5.052 113.909 108.800 0.095 0.000 2.295 190 G HA2 -0.279 3.681 3.960 0.000 0.000 0.287 190 G HA3 -0.279 3.681 3.960 0.000 0.000 0.287 190 G C 0.504 175.456 174.900 0.087 0.000 1.055 190 G CA 0.756 45.906 45.100 0.083 0.000 0.922 190 G HN 0.910 nan 8.290 nan 0.000 0.503 191 D N -1.709 118.747 120.400 0.092 0.000 2.772 191 D HA -0.161 4.479 4.640 0.000 0.000 0.233 191 D C 0.402 176.736 176.300 0.057 0.000 1.143 191 D CA 2.114 56.181 54.000 0.112 0.000 0.700 191 D CB -0.830 40.037 40.800 0.111 0.000 1.076 191 D HN 0.904 nan 8.370 nan 0.000 0.430 192 K N -0.108 120.314 120.400 0.036 0.000 2.498 192 K HA 0.530 4.850 4.320 0.000 0.000 0.254 192 K C -0.218 176.273 176.600 -0.183 0.000 0.933 192 K CA -0.872 55.349 56.287 -0.109 0.000 0.806 192 K CB 1.681 34.072 32.500 -0.181 0.000 1.301 192 K HN 0.006 nan 8.250 nan 0.000 0.432 193 I N 2.938 123.323 120.570 -0.307 0.000 2.331 193 I HA 0.224 4.394 4.170 0.000 0.000 0.292 193 I C -0.907 174.923 176.117 -0.478 0.000 0.998 193 I CA -0.573 60.533 61.300 -0.323 0.000 1.267 193 I CB 0.447 38.260 38.000 -0.311 0.000 1.386 193 I HN 0.451 nan 8.210 nan 0.000 0.476 194 Y N 5.974 126.140 120.300 -0.223 0.000 2.575 194 Y HA 0.366 4.916 4.550 0.000 0.000 0.326 194 Y C -0.493 175.315 175.900 -0.154 0.000 0.979 194 Y CA -0.633 57.391 58.100 -0.127 0.000 1.286 194 Y CB 0.513 38.938 38.460 -0.059 0.000 1.093 194 Y HN 0.382 nan 8.280 nan 0.000 0.501 195 Y N 2.537 122.910 120.300 0.123 0.000 2.335 195 Y HA 0.110 4.661 4.550 0.000 0.000 0.331 195 Y C 1.196 177.164 175.900 0.112 0.000 1.094 195 Y CA 0.397 58.558 58.100 0.102 0.000 1.253 195 Y CB 1.062 39.559 38.460 0.062 0.000 1.203 195 Y HN 0.641 nan 8.280 nan 0.000 0.508 196 Q N 0.844 120.819 119.800 0.292 0.000 2.471 196 Q HA 0.106 4.446 4.340 0.000 0.000 0.259 196 Q C -0.028 176.068 176.000 0.160 0.000 0.850 196 Q CA 0.408 56.327 55.803 0.193 0.000 0.981 196 Q CB 1.153 29.984 28.738 0.156 0.000 1.180 196 Q HN 0.756 nan 8.270 nan 0.000 0.571 197 T N -1.133 113.529 114.554 0.179 0.000 2.916 197 T HA 0.692 5.042 4.350 0.000 0.000 0.292 197 T C -0.717 174.061 174.700 0.130 0.000 1.055 197 T CA -0.912 61.269 62.100 0.136 0.000 1.009 197 T CB 2.551 71.491 68.868 0.121 0.000 1.118 197 T HN -0.062 nan 8.240 nan 0.000 0.497 198 R N 0.497 121.059 120.500 0.103 0.000 2.670 198 R HA 0.536 4.876 4.340 0.000 0.000 0.289 198 R C -1.034 175.341 176.300 0.124 0.000 0.965 198 R CA -1.103 55.046 56.100 0.083 0.000 0.899 198 R CB 1.911 32.243 30.300 0.053 0.000 1.173 198 R HN 0.594 nan 8.270 nan 0.000 0.456 199 L N 2.465 123.757 121.223 0.115 0.000 2.500 199 L HA 0.042 4.382 4.340 0.000 0.000 0.272 199 L C 0.027 176.999 176.870 0.171 0.000 1.149 199 L CA 0.656 55.589 54.840 0.157 0.000 0.897 199 L CB 0.235 42.304 42.059 0.016 0.000 1.178 199 L HN 0.516 nan 8.230 nan 0.000 0.473 200 D N 4.441 124.958 120.400 0.194 0.000 3.168 200 D HA 0.214 4.854 4.640 0.000 0.000 0.255 200 D C -0.587 175.788 176.300 0.124 0.000 1.314 200 D CA 0.074 54.159 54.000 0.140 0.000 0.900 200 D CB -0.016 40.858 40.800 0.123 0.000 1.072 200 D HN 0.344 nan 8.370 nan 0.000 0.487 201 K N -0.644 119.824 120.400 0.113 0.000 2.466 201 K HA 0.394 4.714 4.320 0.000 0.000 0.260 201 K C -0.773 175.815 176.600 -0.021 0.000 1.011 201 K CA -1.022 55.292 56.287 0.044 0.000 0.871 201 K CB 1.747 34.278 32.500 0.052 0.000 1.404 201 K HN -0.214 nan 8.250 nan 0.000 0.450 202 V N 2.758 122.537 119.914 -0.226 0.000 2.508 202 V HA 0.177 4.298 4.120 0.000 0.000 0.281 202 V C -0.103 175.885 176.094 -0.177 0.000 1.041 202 V CA -0.013 62.049 62.300 -0.396 0.000 1.016 202 V CB -0.258 31.050 31.823 -0.857 0.000 0.984 202 V HN 0.903 nan 8.190 nan 0.000 0.478 203 H N 0.826 119.851 119.070 -0.076 0.000 2.990 203 H HA 0.670 5.226 4.556 0.000 0.000 0.343 203 H C 0.597 175.931 175.328 0.010 0.000 1.270 203 H CA -0.145 55.905 56.048 0.002 0.000 1.118 203 H CB 0.960 30.710 29.762 -0.018 0.000 1.861 203 H HN 0.703 nan 8.280 nan 0.000 0.544 204 T N -1.835 112.840 114.554 0.203 0.000 12.930 204 T HA -0.423 3.927 4.350 0.000 0.000 0.400 204 T C 1.832 176.553 174.700 0.036 0.000 1.463 204 T CA 3.854 66.030 62.100 0.127 0.000 2.252 204 T CB -2.558 66.431 68.868 0.202 0.000 2.673 204 T HN 1.386 nan 8.240 nan 0.000 0.523 205 T N 0.305 114.862 114.554 0.005 0.000 2.833 205 T HA -0.042 4.308 4.350 0.000 0.000 0.269 205 T C 1.954 176.623 174.700 -0.053 0.000 1.054 205 T CA 1.596 63.681 62.100 -0.026 0.000 1.135 205 T CB -0.451 68.401 68.868 -0.028 0.000 0.869 205 T HN 0.781 nan 8.240 nan 0.000 0.466 206 R N 1.003 121.442 120.500 -0.101 0.000 2.317 206 R HA 0.325 4.665 4.340 0.000 0.000 0.208 206 R C 1.012 177.285 176.300 -0.045 0.000 0.914 206 R CA -0.110 55.927 56.100 -0.104 0.000 1.060 206 R CB 0.192 30.386 30.300 -0.178 0.000 1.015 206 R HN 0.304 nan 8.270 nan 0.000 0.498 207 S N 0.531 116.246 115.700 0.025 0.000 2.565 207 S HA 0.077 4.548 4.470 0.000 0.000 0.276 207 S C 1.363 175.957 174.600 -0.011 0.000 1.326 207 S CA -0.645 57.658 58.200 0.172 0.000 1.045 207 S CB 1.352 64.698 63.200 0.244 0.000 0.918 207 S HN 0.150 nan 8.310 nan 0.000 0.505 208 V N 2.654 122.453 119.914 -0.192 0.000 3.608 208 V HA 0.414 4.534 4.120 0.000 0.000 0.269 208 V C 0.064 175.860 176.094 -0.497 0.000 1.245 208 V CA 0.080 62.162 62.300 -0.362 0.000 1.138 208 V CB -1.112 30.476 31.823 -0.391 0.000 0.841 208 V HN 0.641 nan 8.190 nan 0.000 0.451 209 F N 2.234 122.035 119.950 -0.248 0.000 2.445 209 F HA 0.655 5.182 4.527 0.000 0.000 0.359 209 F C 0.213 175.884 175.800 -0.215 0.000 1.101 209 F CA -0.625 57.192 58.000 -0.306 0.000 1.177 209 F CB 0.614 39.329 39.000 -0.475 0.000 1.110 209 F HN 0.051 nan 8.300 nan 0.000 0.522 210 D N 2.301 122.695 120.400 -0.010 0.000 2.788 210 D HA 0.347 4.987 4.640 0.000 0.000 0.247 210 D C -0.180 176.110 176.300 -0.017 0.000 1.236 210 D CA -0.474 53.511 54.000 -0.025 0.000 0.898 210 D CB 1.835 42.618 40.800 -0.027 0.000 1.401 210 D HN 0.286 nan 8.370 nan 0.000 0.549 211 V N 1.396 121.300 119.914 -0.016 0.000 3.121 211 V HA 0.236 4.356 4.120 0.000 0.000 0.344 211 V C 1.364 177.481 176.094 0.037 0.000 1.390 211 V CA 0.013 62.322 62.300 0.016 0.000 1.177 211 V CB -0.071 31.777 31.823 0.041 0.000 1.163 211 V HN 0.462 nan 8.190 nan 0.000 0.484 212 T N 1.644 116.212 114.554 0.023 0.000 2.720 212 T HA -0.110 4.240 4.350 0.000 0.000 0.268 212 T C 1.276 175.990 174.700 0.024 0.000 1.037 212 T CA 2.172 64.287 62.100 0.025 0.000 1.144 212 T CB -0.321 68.556 68.868 0.014 0.000 0.864 212 T HN 0.606 nan 8.240 nan 0.000 0.444 213 N N 1.300 120.012 118.700 0.020 0.000 2.321 213 N HA 0.230 4.970 4.740 0.000 0.000 0.242 213 N C -0.973 174.552 175.510 0.024 0.000 1.141 213 N CA 0.034 53.096 53.050 0.020 0.000 0.864 213 N CB 1.003 39.498 38.487 0.014 0.000 1.100 213 N HN 0.200 nan 8.380 nan 0.000 0.510 214 V N 1.059 120.993 119.914 0.033 0.000 2.384 214 V HA 0.205 4.325 4.120 0.000 0.000 0.287 214 V C 0.461 176.580 176.094 0.043 0.000 1.020 214 V CA -0.515 61.808 62.300 0.039 0.000 0.850 214 V CB 2.134 33.985 31.823 0.047 0.000 0.987 214 V HN 0.006 nan 8.190 nan 0.000 0.436 215 D N 2.593 123.014 120.400 0.036 0.000 2.277 215 D HA 0.114 4.755 4.640 0.000 0.000 0.209 215 D C 0.678 176.998 176.300 0.033 0.000 0.970 215 D CA 0.819 54.838 54.000 0.032 0.000 0.874 215 D CB 0.656 41.471 40.800 0.024 0.000 0.982 215 D HN 0.474 nan 8.370 nan 0.000 0.504 216 K N 0.431 120.853 120.400 0.037 0.000 2.535 216 K HA 0.377 4.697 4.320 0.000 0.000 0.251 216 K C -1.355 175.273 176.600 0.047 0.000 0.942 216 K CA -0.499 55.811 56.287 0.038 0.000 0.798 216 K CB 1.653 34.172 32.500 0.031 0.000 1.267 216 K HN -0.156 nan 8.250 nan 0.000 0.434 217 L N 4.133 125.390 121.223 0.055 0.000 2.379 217 L HA 0.484 4.824 4.340 0.000 0.000 0.269 217 L C -1.977 174.924 176.870 0.052 0.000 1.084 217 L CA -2.201 52.677 54.840 0.063 0.000 0.802 217 L CB 0.977 43.094 42.059 0.097 0.000 1.175 217 L HN 0.549 nan 8.230 nan 0.000 0.448 218 P HA 0.095 nan 4.420 nan 0.000 0.268 218 P C -0.858 176.474 177.300 0.052 0.000 1.204 218 P CA -0.273 62.857 63.100 0.050 0.000 0.768 218 P CB 0.653 32.383 31.700 0.051 0.000 0.842 219 A N 3.129 125.980 122.820 0.052 0.000 2.409 219 A HA 0.428 4.748 4.320 0.000 0.000 0.262 219 A C -0.264 177.353 177.584 0.056 0.000 1.113 219 A CA -0.059 52.008 52.037 0.050 0.000 0.790 219 A CB -0.004 19.026 19.000 0.049 0.000 1.046 219 A HN 0.390 nan 8.150 nan 0.000 0.496 220 V N 4.070 124.017 119.914 0.055 0.000 2.577 220 V HA 0.315 4.435 4.120 0.000 0.000 0.303 220 V C -0.918 175.208 176.094 0.054 0.000 1.042 220 V CA -0.832 61.506 62.300 0.063 0.000 0.872 220 V CB 1.910 33.779 31.823 0.077 0.000 0.998 220 V HN 0.940 nan 8.190 nan 0.000 0.423 221 D N 3.449 123.880 120.400 0.051 0.000 2.277 221 D HA 0.636 5.276 4.640 0.000 0.000 0.250 221 D C -0.421 175.907 176.300 0.047 0.000 1.032 221 D CA -0.156 53.865 54.000 0.035 0.000 0.947 221 D CB 2.273 43.082 40.800 0.015 0.000 1.159 221 D HN 0.344 nan 8.370 nan 0.000 0.460 222 I N 1.604 122.198 120.570 0.040 0.000 2.389 222 I HA 0.356 4.527 4.170 0.000 0.000 0.288 222 I C -0.325 175.823 176.117 0.052 0.000 0.999 222 I CA -0.590 60.745 61.300 0.059 0.000 1.129 222 I CB 1.395 39.436 38.000 0.067 0.000 1.288 222 I HN 0.052 nan 8.210 nan 0.000 0.444 223 I N 6.047 126.655 120.570 0.063 0.000 2.378 223 I HA 0.273 4.443 4.170 0.000 0.000 0.291 223 I C -0.630 175.601 176.117 0.190 0.000 0.992 223 I CA -0.809 60.517 61.300 0.044 0.000 1.154 223 I CB 1.537 39.389 38.000 -0.247 0.000 1.315 223 I HN 0.433 nan 8.210 nan 0.000 0.448 224 Y N 4.393 124.752 120.300 0.098 0.000 2.336 224 Y HA 0.471 5.021 4.550 0.000 0.000 0.331 224 Y C 0.755 176.815 175.900 0.267 0.000 1.211 224 Y CA -0.048 58.136 58.100 0.141 0.000 1.346 224 Y CB 1.361 39.917 38.460 0.159 0.000 1.271 224 Y HN 0.550 nan 8.280 nan 0.000 0.538 225 G N 4.914 113.573 108.800 -0.234 0.000 2.368 225 G HA2 0.513 4.473 3.960 0.000 0.000 0.320 225 G HA3 0.513 4.473 3.960 0.000 0.000 0.320 225 G C -1.990 172.940 174.900 0.050 0.000 1.158 225 G CA -0.396 44.670 45.100 -0.056 0.000 0.912 225 G HN 0.744 nan 8.290 nan 0.000 0.456 226 Y N -1.336 118.990 120.300 0.043 0.000 2.788 226 Y HA 0.531 5.081 4.550 0.000 0.000 0.335 226 Y C -0.242 175.698 175.900 0.066 0.000 1.287 226 Y CA -1.603 56.537 58.100 0.066 0.000 1.068 226 Y CB 0.699 39.259 38.460 0.167 0.000 1.340 226 Y HN 0.444 nan 8.280 nan 0.000 0.449 227 Q N 1.672 121.599 119.800 0.212 0.000 2.300 227 Q HA 0.115 4.455 4.340 0.000 0.000 0.280 227 Q C -0.693 175.357 176.000 0.083 0.000 1.033 227 Q CA 1.052 56.918 55.803 0.105 0.000 0.903 227 Q CB 0.118 28.927 28.738 0.119 0.000 1.195 227 Q HN 0.732 nan 8.270 nan 0.000 0.386 228 D N 1.206 121.599 120.400 -0.011 0.000 2.945 228 D HA -0.143 4.497 4.640 0.000 0.000 0.225 228 D C -0.714 175.499 176.300 -0.144 0.000 1.158 228 D CA 1.077 55.063 54.000 -0.024 0.000 0.805 228 D CB -0.940 39.897 40.800 0.062 0.000 1.098 228 D HN 0.735 nan 8.370 nan 0.000 0.426 229 D N 0.559 120.716 120.400 -0.404 0.000 2.450 229 D HA 0.159 4.799 4.640 0.000 0.000 0.247 229 D C -2.144 173.957 176.300 -0.332 0.000 1.162 229 D CA -0.960 52.616 54.000 -0.706 0.000 0.879 229 D CB 0.567 40.833 40.800 -0.889 0.000 1.163 229 D HN 0.090 nan 8.370 nan 0.000 0.472 230 P HA 0.059 nan 4.420 nan 0.000 0.271 230 P C 0.318 177.441 177.300 -0.296 0.000 1.216 230 P CA -0.206 62.613 63.100 -0.469 0.000 0.776 230 P CB 1.245 32.256 31.700 -1.148 0.000 0.881 231 E N 2.084 122.186 120.200 -0.163 0.000 2.299 231 E HA -0.149 4.201 4.350 0.000 0.000 0.193 231 E C 1.260 177.947 176.600 0.144 0.000 0.998 231 E CA 0.470 56.904 56.400 0.057 0.000 0.851 231 E CB -0.289 29.420 29.700 0.016 0.000 0.795 231 E HN 0.534 nan 8.360 nan 0.000 0.492 232 Y N -1.046 119.332 120.300 0.130 0.000 2.497 232 Y HA -0.044 4.507 4.550 0.000 0.000 0.292 232 Y C 1.828 177.782 175.900 0.090 0.000 1.137 232 Y CA 0.364 58.525 58.100 0.102 0.000 1.285 232 Y CB -0.405 38.097 38.460 0.070 0.000 0.991 232 Y HN 0.008 nan 8.280 nan 0.000 0.556 233 M N -0.408 119.207 119.600 0.025 0.000 2.175 233 M HA -0.129 4.351 4.480 0.000 0.000 0.264 233 M C 1.518 177.771 176.300 -0.078 0.000 1.063 233 M CA 1.395 56.672 55.300 -0.039 0.000 1.119 233 M CB -1.281 31.183 32.600 -0.227 0.000 1.377 233 M HN 0.437 nan 8.290 nan 0.000 0.415 234 Y N 0.834 121.155 120.300 0.034 0.000 2.263 234 Y HA -0.174 4.376 4.550 0.000 0.000 0.292 234 Y C 2.223 178.160 175.900 0.061 0.000 1.130 234 Y CA 0.918 59.038 58.100 0.033 0.000 1.179 234 Y CB -0.598 37.854 38.460 -0.012 0.000 0.998 234 Y HN 0.276 nan 8.280 nan 0.000 0.532 235 D N -0.062 120.478 120.400 0.233 0.000 2.144 235 D HA -0.154 4.486 4.640 0.000 0.000 0.199 235 D C 2.242 178.641 176.300 0.165 0.000 0.984 235 D CA 1.351 55.456 54.000 0.176 0.000 0.834 235 D CB -0.446 40.459 40.800 0.175 0.000 0.955 235 D HN 0.349 nan 8.370 nan 0.000 0.465 236 A N 0.461 123.389 122.820 0.181 0.000 1.930 236 A HA -0.117 4.203 4.320 0.000 0.000 0.217 236 A C 2.428 180.157 177.584 0.243 0.000 1.175 236 A CA 1.558 53.724 52.037 0.215 0.000 0.627 236 A CB -0.376 18.724 19.000 0.166 0.000 0.815 236 A HN 0.143 nan 8.150 nan 0.000 0.443 237 S N -0.224 115.564 115.700 0.146 0.000 2.387 237 S HA -0.039 4.431 4.470 0.000 0.000 0.226 237 S C 1.781 176.467 174.600 0.144 0.000 1.026 237 S CA 1.274 59.549 58.200 0.126 0.000 0.972 237 S CB -0.416 62.830 63.200 0.078 0.000 0.814 237 S HN 0.550 nan 8.310 nan 0.000 0.477 238 I N 1.595 122.246 120.570 0.134 0.000 2.252 238 I HA -0.186 3.984 4.170 0.000 0.000 0.245 238 I C 2.525 178.689 176.117 0.078 0.000 1.102 238 I CA 1.146 62.506 61.300 0.101 0.000 1.385 238 I CB -0.276 37.778 38.000 0.090 0.000 1.064 238 I HN 0.232 nan 8.210 nan 0.000 0.414 239 K N 0.701 121.148 120.400 0.079 0.000 2.063 239 K HA -0.228 4.092 4.320 0.000 0.000 0.208 239 K C 1.713 178.244 176.600 -0.114 0.000 1.048 239 K CA 1.816 58.089 56.287 -0.023 0.000 0.928 239 K CB -0.131 32.341 32.500 -0.046 0.000 0.713 239 K HN 0.401 nan 8.250 nan 0.000 0.442 240 H N -1.112 117.980 119.070 0.035 0.000 2.539 240 H HA 0.194 4.750 4.556 0.000 0.000 0.267 240 H C 0.535 175.882 175.328 0.031 0.000 0.982 240 H CA 0.644 56.710 56.048 0.031 0.000 1.146 240 H CB 0.585 30.364 29.762 0.029 0.000 1.382 240 H HN 0.513 nan 8.280 nan 0.000 0.577 241 G N 1.361 110.225 108.800 0.106 0.000 2.314 241 G HA2 -0.266 3.694 3.960 0.000 0.000 0.292 241 G HA3 -0.266 3.694 3.960 0.000 0.000 0.292 241 G C 0.356 175.305 174.900 0.082 0.000 1.059 241 G CA 0.275 45.421 45.100 0.076 0.000 0.982 241 G HN 0.495 nan 8.290 nan 0.000 0.505 242 V N -2.713 117.255 119.914 0.091 0.000 2.924 242 V HA 0.598 4.718 4.120 0.000 0.000 0.305 242 V C 1.345 177.481 176.094 0.070 0.000 1.073 242 V CA -0.173 62.174 62.300 0.078 0.000 1.098 242 V CB 1.393 33.262 31.823 0.076 0.000 1.000 242 V HN 0.127 nan 8.190 nan 0.000 0.484 243 K N 2.478 122.918 120.400 0.066 0.000 2.361 243 K HA 0.315 4.635 4.320 0.000 0.000 0.196 243 K C 0.661 177.304 176.600 0.072 0.000 1.039 243 K CA 1.030 57.355 56.287 0.065 0.000 1.001 243 K CB 0.441 32.977 32.500 0.061 0.000 0.795 243 K HN 1.012 nan 8.250 nan 0.000 0.495 244 G N 0.404 109.250 108.800 0.076 0.000 2.690 244 G HA2 0.664 4.624 3.960 0.000 0.000 0.293 244 G HA3 0.664 4.624 3.960 0.000 0.000 0.293 244 G C -1.405 173.547 174.900 0.087 0.000 1.399 244 G CA -0.623 44.528 45.100 0.084 0.000 0.890 244 G HN -0.006 nan 8.290 nan 0.000 0.485 245 I N 0.831 121.457 120.570 0.094 0.000 2.512 245 I HA 0.313 4.483 4.170 0.000 0.000 0.287 245 I C -0.641 175.545 176.117 0.116 0.000 1.069 245 I CA -0.979 60.384 61.300 0.106 0.000 1.056 245 I CB 2.482 40.564 38.000 0.137 0.000 1.229 245 I HN 0.149 nan 8.210 nan 0.000 0.429 246 V N 6.310 126.294 119.914 0.115 0.000 2.370 246 V HA 0.200 4.320 4.120 0.000 0.000 0.279 246 V C -0.802 175.390 176.094 0.164 0.000 1.029 246 V CA -0.589 61.782 62.300 0.119 0.000 0.870 246 V CB 1.351 33.237 31.823 0.104 0.000 0.984 246 V HN 0.484 nan 8.190 nan 0.000 0.451 247 Y N 5.003 125.322 120.300 0.032 0.000 2.404 247 Y HA 0.609 5.159 4.550 0.000 0.000 0.344 247 Y C 0.544 176.442 175.900 -0.003 0.000 0.970 247 Y CA -1.325 56.797 58.100 0.038 0.000 1.180 247 Y CB 0.894 39.395 38.460 0.068 0.000 1.138 247 Y HN 0.683 nan 8.280 nan 0.000 0.510 248 A N 6.010 128.602 122.820 -0.379 0.000 2.906 248 A HA 0.443 4.763 4.320 0.000 0.000 0.289 248 A C 0.860 177.878 177.584 -0.943 0.000 1.675 248 A CA 0.240 51.993 52.037 -0.473 0.000 1.372 248 A CB -1.243 17.627 19.000 -0.217 0.000 1.091 248 A HN 0.993 nan 8.150 nan 0.000 0.579 249 G N 1.334 109.513 108.800 -1.034 0.000 2.503 249 G HA2 0.443 4.403 3.960 0.000 0.000 0.257 249 G HA3 0.443 4.403 3.960 0.000 0.000 0.257 249 G C 0.202 174.829 174.900 -0.455 0.000 1.214 249 G CA -0.738 43.757 45.100 -1.009 0.000 0.839 249 G HN 0.646 nan 8.290 nan 0.000 0.559 250 M N 2.099 121.546 119.600 -0.255 0.000 2.268 250 M HA 0.304 4.784 4.480 0.000 0.000 0.349 250 M C 1.385 177.639 176.300 -0.077 0.000 1.485 250 M CA 1.367 56.590 55.300 -0.129 0.000 1.094 250 M CB 0.304 32.883 32.600 -0.035 0.000 1.843 250 M HN 1.091 nan 8.290 nan 0.000 0.460 251 G N 2.828 111.585 108.800 -0.073 0.000 2.591 251 G HA2 -0.300 3.660 3.960 0.000 0.000 0.298 251 G HA3 -0.300 3.660 3.960 0.000 0.000 0.298 251 G C 0.203 175.076 174.900 -0.046 0.000 1.195 251 G CA 0.029 45.102 45.100 -0.044 0.000 0.989 251 G HN 1.060 nan 8.290 nan 0.000 0.551 252 A N 0.982 123.789 122.820 -0.021 0.000 3.074 252 A HA 0.630 4.950 4.320 0.000 0.000 0.251 252 A C 1.983 179.567 177.584 -0.000 0.000 1.695 252 A CA 1.440 53.471 52.037 -0.011 0.000 1.343 252 A CB -1.345 17.657 19.000 0.002 0.000 1.078 252 A HN 2.824 nan 8.150 nan 0.000 0.644 253 G N 0.061 108.847 108.800 -0.024 0.000 2.198 253 G HA2 -0.241 3.719 3.960 0.000 0.000 0.260 253 G HA3 -0.241 3.719 3.960 0.000 0.000 0.260 253 G C 0.329 175.321 174.900 0.154 0.000 1.025 253 G CA 0.386 45.500 45.100 0.024 0.000 0.769 253 G HN 0.789 nan 8.290 nan 0.000 0.507 254 S N -0.451 115.309 115.700 0.101 0.000 2.533 254 S HA 0.473 4.943 4.470 0.000 0.000 0.282 254 S C 0.785 175.507 174.600 0.203 0.000 1.304 254 S CA 0.061 58.326 58.200 0.108 0.000 1.063 254 S CB 1.771 64.999 63.200 0.047 0.000 0.881 254 S HN 1.498 nan 8.310 nan 0.000 0.493 255 V N 1.445 121.411 119.914 0.087 0.000 2.612 255 V HA 0.789 4.909 4.120 0.000 0.000 0.301 255 V C 0.418 176.485 176.094 -0.045 0.000 1.046 255 V CA -0.963 61.317 62.300 -0.033 0.000 0.946 255 V CB 1.319 33.006 31.823 -0.227 0.000 1.003 255 V HN 0.877 nan 8.190 nan 0.000 0.459 256 S N 3.086 118.746 115.700 -0.067 0.000 2.671 256 S HA 0.352 4.822 4.470 0.000 0.000 0.272 256 S C 0.997 175.533 174.600 -0.106 0.000 1.174 256 S CA -0.064 58.095 58.200 -0.069 0.000 1.004 256 S CB 0.902 64.061 63.200 -0.068 0.000 1.077 256 S HN 0.998 nan 8.310 nan 0.000 0.553 257 K N 0.362 120.710 120.400 -0.087 0.000 2.148 257 K HA -0.046 4.274 4.320 0.000 0.000 0.204 257 K C 1.986 178.513 176.600 -0.122 0.000 1.050 257 K CA 0.958 57.189 56.287 -0.093 0.000 0.942 257 K CB -0.267 32.194 32.500 -0.064 0.000 0.724 257 K HN 0.506 nan 8.250 nan 0.000 0.446 258 R N 0.604 121.031 120.500 -0.123 0.000 2.127 258 R HA 0.043 4.383 4.340 0.000 0.000 0.217 258 R C 2.624 178.786 176.300 -0.231 0.000 1.074 258 R CA 1.049 57.067 56.100 -0.137 0.000 0.991 258 R CB -0.310 29.930 30.300 -0.101 0.000 0.895 258 R HN 0.441 nan 8.270 nan 0.000 0.450 259 G N 0.794 109.440 108.800 -0.255 0.000 2.403 259 G HA2 -0.252 3.708 3.960 0.000 0.000 0.216 259 G HA3 -0.252 3.708 3.960 0.000 0.000 0.216 259 G C 1.098 175.643 174.900 -0.592 0.000 1.154 259 G CA 0.544 45.376 45.100 -0.446 0.000 0.784 259 G HN 0.193 nan 8.290 nan 0.000 0.538 260 D N 1.141 121.316 120.400 -0.375 0.000 2.117 260 D HA -0.036 4.604 4.640 0.000 0.000 0.198 260 D C 2.767 178.885 176.300 -0.304 0.000 0.982 260 D CA 1.190 55.006 54.000 -0.307 0.000 0.828 260 D CB -0.174 40.511 40.800 -0.192 0.000 0.967 260 D HN 0.221 nan 8.370 nan 0.000 0.464 261 A N 0.339 122.995 122.820 -0.273 0.000 1.930 261 A HA 0.012 4.332 4.320 0.000 0.000 0.217 261 A C 2.354 179.763 177.584 -0.290 0.000 1.175 261 A CA 1.979 53.884 52.037 -0.221 0.000 0.627 261 A CB -0.950 17.959 19.000 -0.153 0.000 0.815 261 A HN 0.353 nan 8.150 nan 0.000 0.443 262 G N -0.202 108.294 108.800 -0.507 0.000 2.403 262 G HA2 -0.109 3.851 3.960 0.000 0.000 0.216 262 G HA3 -0.109 3.851 3.960 0.000 0.000 0.216 262 G C 1.514 176.014 174.900 -0.668 0.000 1.154 262 G CA 0.999 45.679 45.100 -0.700 0.000 0.784 262 G HN 0.460 nan 8.290 nan 0.000 0.538 263 I N 0.045 120.180 120.570 -0.725 0.000 2.252 263 I HA -0.097 4.073 4.170 0.000 0.000 0.245 263 I C 2.985 178.985 176.117 -0.194 0.000 1.102 263 I CA 0.767 61.842 61.300 -0.375 0.000 1.385 263 I CB -0.147 37.640 38.000 -0.356 0.000 1.064 263 I HN 0.079 nan 8.210 nan 0.000 0.414 264 R N 0.582 120.964 120.500 -0.196 0.000 2.148 264 R HA -0.166 4.174 4.340 0.000 0.000 0.227 264 R C 2.248 178.498 176.300 -0.083 0.000 1.103 264 R CA 0.951 56.980 56.100 -0.118 0.000 0.983 264 R CB -0.212 30.021 30.300 -0.112 0.000 0.874 264 R HN 0.307 nan 8.270 nan 0.000 0.451 265 K N 0.622 120.965 120.400 -0.094 0.000 2.103 265 K HA -0.038 4.282 4.320 0.000 0.000 0.204 265 K C 1.980 178.572 176.600 -0.013 0.000 1.052 265 K CA 1.075 57.334 56.287 -0.046 0.000 0.945 265 K CB 0.044 32.520 32.500 -0.041 0.000 0.722 265 K HN 0.126 nan 8.250 nan 0.000 0.443 266 A N 1.293 124.108 122.820 -0.009 0.000 1.897 266 A HA -0.133 4.187 4.320 0.000 0.000 0.215 266 A C 1.745 179.341 177.584 0.019 0.000 1.181 266 A CA 1.334 53.392 52.037 0.034 0.000 0.620 266 A CB -0.343 18.703 19.000 0.077 0.000 0.821 266 A HN 0.392 nan 8.150 nan 0.000 0.443 267 E N 0.409 120.606 120.200 -0.005 0.000 2.150 267 E HA -0.137 4.213 4.350 0.000 0.000 0.193 267 E C 2.202 178.802 176.600 -0.001 0.000 0.985 267 E CA 1.279 57.676 56.400 -0.004 0.000 0.814 267 E CB -0.160 29.528 29.700 -0.021 0.000 0.752 267 E HN 0.792 nan 8.360 nan 0.000 0.466 268 S N 0.554 116.250 115.700 -0.007 0.000 2.481 268 S HA -0.009 4.461 4.470 0.000 0.000 0.231 268 S C 1.588 176.192 174.600 0.006 0.000 0.996 268 S CA 0.545 58.743 58.200 -0.004 0.000 0.942 268 S CB 0.128 63.322 63.200 -0.010 0.000 0.768 268 S HN -0.000 nan 8.310 nan 0.000 0.520 269 K N 0.798 121.206 120.400 0.013 0.000 2.374 269 K HA 0.309 4.630 4.320 0.000 0.000 0.196 269 K C 1.282 177.897 176.600 0.025 0.000 1.023 269 K CA 0.559 56.858 56.287 0.020 0.000 1.103 269 K CB 0.047 32.564 32.500 0.027 0.000 0.848 269 K HN 0.573 nan 8.250 nan 0.000 0.528 270 G N 1.673 110.487 108.800 0.024 0.000 2.157 270 G HA2 -0.233 3.727 3.960 0.000 0.000 0.239 270 G HA3 -0.233 3.727 3.960 0.000 0.000 0.239 270 G C 0.140 175.062 174.900 0.037 0.000 0.982 270 G CA -0.254 44.863 45.100 0.028 0.000 0.650 270 G HN 0.273 nan 8.290 nan 0.000 0.527 271 I N 1.520 122.115 120.570 0.040 0.000 2.416 271 I HA 0.310 4.480 4.170 0.000 0.000 0.288 271 I C 0.835 176.981 176.117 0.048 0.000 1.051 271 I CA -0.759 60.572 61.300 0.052 0.000 1.375 271 I CB 1.454 39.492 38.000 0.063 0.000 1.407 271 I HN -0.130 nan 8.210 nan 0.000 0.516 272 V N 7.840 127.788 119.914 0.057 0.000 2.427 272 V HA 0.138 4.258 4.120 0.000 0.000 0.268 272 V C 0.277 176.401 176.094 0.050 0.000 1.046 272 V CA -0.382 61.949 62.300 0.052 0.000 0.970 272 V CB 1.075 32.942 31.823 0.073 0.000 1.001 272 V HN 0.399 nan 8.190 nan 0.000 0.476 273 V N 6.075 126.004 119.914 0.026 0.000 2.435 273 V HA 0.496 4.617 4.120 0.000 0.000 0.290 273 V C -0.086 175.993 176.094 -0.026 0.000 1.030 273 V CA -0.575 61.741 62.300 0.026 0.000 0.881 273 V CB 1.863 33.703 31.823 0.028 0.000 0.983 273 V HN 0.579 nan 8.190 nan 0.000 0.445 274 V N 5.330 125.222 119.914 -0.038 0.000 2.448 274 V HA 0.470 4.590 4.120 0.000 0.000 0.295 274 V C 0.095 176.160 176.094 -0.049 0.000 1.025 274 V CA -0.841 61.359 62.300 -0.167 0.000 0.859 274 V CB 1.797 33.384 31.823 -0.392 0.000 0.988 274 V HN 0.801 nan 8.190 nan 0.000 0.431 275 R N 2.663 123.140 120.500 -0.039 0.000 2.220 275 R HA 0.478 4.819 4.340 0.000 0.000 0.340 275 R C 0.253 176.549 176.300 -0.006 0.000 1.076 275 R CA 0.017 56.168 56.100 0.085 0.000 0.920 275 R CB 1.283 31.660 30.300 0.128 0.000 1.062 275 R HN 0.745 nan 8.270 nan 0.000 0.469 276 S N 1.219 116.903 115.700 -0.027 0.000 2.623 276 S HA 0.470 4.940 4.470 0.000 0.000 0.287 276 S C -0.381 174.145 174.600 -0.123 0.000 1.123 276 S CA -0.493 57.674 58.200 -0.056 0.000 1.016 276 S CB 1.440 64.623 63.200 -0.028 0.000 1.233 276 S HN 0.449 nan 8.310 nan 0.000 0.512 277 S N -0.915 114.715 115.700 -0.116 0.000 2.541 277 S HA 0.417 4.887 4.470 0.000 0.000 0.280 277 S C 0.359 174.868 174.600 -0.153 0.000 1.112 277 S CA -0.773 57.337 58.200 -0.149 0.000 0.925 277 S CB 1.151 64.303 63.200 -0.080 0.000 1.067 277 S HN 0.729 nan 8.310 nan 0.000 0.479 278 R N 1.829 122.195 120.500 -0.223 0.000 2.297 278 R HA 0.057 4.397 4.340 0.000 0.000 0.197 278 R C 1.508 177.773 176.300 -0.058 0.000 0.943 278 R CA 1.270 57.264 56.100 -0.177 0.000 1.038 278 R CB -1.042 28.994 30.300 -0.439 0.000 0.957 278 R HN 0.670 nan 8.270 nan 0.000 0.484 279 T N -2.666 111.849 114.554 -0.064 0.000 2.684 279 T HA 0.029 4.379 4.350 0.000 0.000 0.267 279 T C 1.766 176.457 174.700 -0.015 0.000 1.036 279 T CA 1.470 63.552 62.100 -0.031 0.000 1.148 279 T CB -0.251 68.597 68.868 -0.034 0.000 0.863 279 T HN 0.507 nan 8.240 nan 0.000 0.436 280 G N 0.328 109.119 108.800 -0.016 0.000 2.480 280 G HA2 0.030 3.990 3.960 0.000 0.000 0.193 280 G HA3 0.030 3.990 3.960 0.000 0.000 0.193 280 G C 0.320 175.213 174.900 -0.011 0.000 1.004 280 G CA 0.363 45.457 45.100 -0.010 0.000 0.696 280 G HN 1.592 nan 8.290 nan 0.000 0.478 281 S N -1.155 114.536 115.700 -0.014 0.000 2.643 281 S HA 0.929 5.400 4.470 0.000 0.000 0.270 281 S C 0.264 174.858 174.600 -0.010 0.000 1.166 281 S CA 0.634 58.827 58.200 -0.012 0.000 0.815 281 S CB 1.673 64.857 63.200 -0.027 0.000 1.139 281 S HN 2.479 nan 8.310 nan 0.000 0.472 282 G N -0.099 108.697 108.800 -0.007 0.000 2.661 282 G HA2 0.112 4.072 3.960 0.000 0.000 0.685 282 G HA3 0.112 4.072 3.960 0.000 0.000 0.685 282 G C -1.185 173.728 174.900 0.021 0.000 1.298 282 G CA -0.498 44.602 45.100 -0.000 0.000 0.855 282 G HN 1.057 nan 8.290 nan 0.000 0.560 283 I N 0.335 120.921 120.570 0.027 0.000 2.365 283 I HA 0.383 4.553 4.170 0.000 0.000 0.291 283 I C 0.824 176.966 176.117 0.042 0.000 1.004 283 I CA -0.631 60.700 61.300 0.051 0.000 1.311 283 I CB 1.235 39.271 38.000 0.059 0.000 1.401 283 I HN 0.352 nan 8.210 nan 0.000 0.491 284 V N 8.963 128.907 119.914 0.050 0.000 2.334 284 V HA 0.232 4.352 4.120 0.000 0.000 0.267 284 V C -1.890 174.242 176.094 0.063 0.000 1.040 284 V CA -1.384 60.939 62.300 0.037 0.000 0.866 284 V CB 0.950 32.783 31.823 0.017 0.000 1.019 284 V HN 0.610 nan 8.190 nan 0.000 0.468 285 P HA 0.344 nan 4.420 nan 0.000 0.277 285 P C -2.759 174.578 177.300 0.062 0.000 1.240 285 P CA -1.984 61.155 63.100 0.066 0.000 0.798 285 P CB 0.249 31.973 31.700 0.040 0.000 0.979 286 P HA 0.182 nan 4.420 nan 0.000 0.268 286 P C -0.655 176.664 177.300 0.031 0.000 1.204 286 P CA 0.745 63.882 63.100 0.060 0.000 0.768 286 P CB 0.185 31.922 31.700 0.062 0.000 0.842 287 D N 1.458 121.870 120.400 0.021 0.000 2.616 287 D HA 0.363 5.003 4.640 0.000 0.000 0.238 287 D C 0.439 176.740 176.300 0.001 0.000 1.354 287 D CA -0.627 53.378 54.000 0.009 0.000 0.970 287 D CB 1.314 42.118 40.800 0.007 0.000 1.369 287 D HN 0.177 nan 8.370 nan 0.000 0.585 288 A N 2.438 125.257 122.820 -0.001 0.000 2.119 288 A HA 0.175 4.495 4.320 0.000 0.000 0.217 288 A C 1.838 179.414 177.584 -0.013 0.000 1.153 288 A CA 1.333 53.367 52.037 -0.006 0.000 0.692 288 A CB -0.185 18.812 19.000 -0.004 0.000 0.799 288 A HN 0.557 nan 8.150 nan 0.000 0.458 289 G N -1.273 107.519 108.800 -0.014 0.000 2.712 289 G HA2 0.178 4.139 3.960 0.000 0.000 0.212 289 G HA3 0.178 4.139 3.960 0.000 0.000 0.212 289 G C 0.648 175.530 174.900 -0.029 0.000 1.142 289 G CA 0.013 45.101 45.100 -0.020 0.000 0.789 289 G HN 0.583 nan 8.290 nan 0.000 0.535 290 Q N 0.354 120.138 119.800 -0.028 0.000 2.345 290 Q HA 0.361 4.701 4.340 0.000 0.000 0.268 290 Q C -2.553 173.418 176.000 -0.048 0.000 1.054 290 Q CA -2.103 53.675 55.803 -0.042 0.000 0.835 290 Q CB 2.731 31.451 28.738 -0.030 0.000 1.339 290 Q HN 0.057 nan 8.270 nan 0.000 0.447 291 P HA 0.314 nan 4.420 nan 0.000 0.276 291 P C -0.025 177.235 177.300 -0.067 0.000 1.261 291 P CA 0.220 63.276 63.100 -0.073 0.000 0.800 291 P CB 0.669 32.306 31.700 -0.104 0.000 1.066 292 G N -0.611 108.156 108.800 -0.055 0.000 2.781 292 G HA2 -0.126 3.834 3.960 0.000 0.000 0.683 292 G HA3 -0.126 3.834 3.960 0.000 0.000 0.683 292 G C -0.789 174.082 174.900 -0.049 0.000 1.390 292 G CA -0.629 44.442 45.100 -0.048 0.000 0.850 292 G HN 0.537 nan 8.290 nan 0.000 0.557 293 L N -0.590 120.586 121.223 -0.079 0.000 2.469 293 L HA 0.736 5.076 4.340 0.000 0.000 0.253 293 L C 1.248 178.027 176.870 -0.152 0.000 1.143 293 L CA -0.877 53.895 54.840 -0.113 0.000 0.804 293 L CB 1.108 43.063 42.059 -0.173 0.000 1.214 293 L HN 0.959 nan 8.230 nan 0.000 0.476 294 V N -2.088 117.726 119.914 -0.166 0.000 2.667 294 V HA 0.627 4.747 4.120 0.000 0.000 0.308 294 V C 0.450 176.368 176.094 -0.293 0.000 1.048 294 V CA -0.445 61.767 62.300 -0.148 0.000 0.928 294 V CB 1.332 33.149 31.823 -0.010 0.000 1.004 294 V HN 0.836 nan 8.190 nan 0.000 0.444 295 A N 1.464 124.165 122.820 -0.197 0.000 2.251 295 A HA 0.197 4.517 4.320 0.000 0.000 0.209 295 A C 1.105 178.767 177.584 0.129 0.000 1.187 295 A CA 0.766 52.744 52.037 -0.097 0.000 0.823 295 A CB -0.946 18.046 19.000 -0.013 0.000 0.846 295 A HN 1.350 nan 8.150 nan 0.000 0.486 296 D N -0.688 119.752 120.400 0.066 0.000 3.955 296 D HA -0.269 4.372 4.640 0.000 0.000 0.142 296 D C 1.197 177.576 176.300 0.132 0.000 0.877 296 D CA 2.796 56.884 54.000 0.146 0.000 1.100 296 D CB -1.256 39.657 40.800 0.187 0.000 0.533 296 D HN 0.677 nan 8.370 nan 0.000 0.546 297 S N 0.192 115.984 115.700 0.152 0.000 2.540 297 S HA 0.355 4.825 4.470 0.000 0.000 0.218 297 S C 1.008 175.672 174.600 0.106 0.000 0.977 297 S CA -0.348 57.925 58.200 0.122 0.000 0.918 297 S CB 0.006 63.294 63.200 0.146 0.000 0.806 297 S HN 0.355 nan 8.310 nan 0.000 0.496 298 L N 3.705 124.994 121.223 0.110 0.000 2.410 298 L HA 0.282 4.622 4.340 0.000 0.000 0.273 298 L C 0.937 177.831 176.870 0.040 0.000 1.152 298 L CA -0.450 54.419 54.840 0.048 0.000 0.855 298 L CB 0.739 42.849 42.059 0.084 0.000 1.129 298 L HN 0.364 nan 8.230 nan 0.000 0.463 299 S N 3.049 118.742 115.700 -0.011 0.000 2.589 299 S HA 0.215 4.685 4.470 0.000 0.000 0.265 299 S C -1.826 172.784 174.600 0.016 0.000 1.342 299 S CA -1.101 57.097 58.200 -0.003 0.000 1.005 299 S CB 0.738 63.929 63.200 -0.015 0.000 0.909 299 S HN 0.416 nan 8.310 nan 0.000 0.555 300 P HA -0.086 nan 4.420 nan 0.000 0.216 300 P C 1.579 178.910 177.300 0.052 0.000 1.153 300 P CA 2.021 65.142 63.100 0.036 0.000 0.858 300 P CB -0.278 31.441 31.700 0.030 0.000 0.789 301 A N -0.098 122.743 122.820 0.036 0.000 1.873 301 A HA -0.204 4.117 4.320 0.000 0.000 0.215 301 A C 2.087 179.696 177.584 0.041 0.000 1.186 301 A CA 1.743 53.804 52.037 0.040 0.000 0.616 301 A CB -0.986 18.032 19.000 0.031 0.000 0.823 301 A HN 0.151 nan 8.150 nan 0.000 0.442 302 K N -0.146 120.242 120.400 -0.019 0.000 2.167 302 K HA 0.007 4.327 4.320 0.000 0.000 0.203 302 K C 2.242 178.848 176.600 0.009 0.000 1.052 302 K CA 1.152 57.377 56.287 -0.103 0.000 0.956 302 K CB -0.107 32.102 32.500 -0.485 0.000 0.735 302 K HN 0.386 nan 8.250 nan 0.000 0.451 303 S N 1.138 116.893 115.700 0.092 0.000 2.382 303 S HA -0.143 4.327 4.470 0.000 0.000 0.228 303 S C 1.899 176.666 174.600 0.278 0.000 1.027 303 S CA 1.070 59.454 58.200 0.307 0.000 0.991 303 S CB -0.124 63.274 63.200 0.331 0.000 0.823 303 S HN 0.314 nan 8.310 nan 0.000 0.469 304 R N 0.935 121.536 120.500 0.169 0.000 2.073 304 R HA -0.066 4.274 4.340 0.000 0.000 0.234 304 R C 1.960 178.327 176.300 0.111 0.000 1.134 304 R CA 1.313 57.496 56.100 0.138 0.000 0.952 304 R CB -0.305 30.055 30.300 0.101 0.000 0.850 304 R HN 0.262 nan 8.270 nan 0.000 0.433 305 I N 1.293 121.935 120.570 0.119 0.000 2.163 305 I HA -0.271 3.899 4.170 0.000 0.000 0.243 305 I C 2.396 178.462 176.117 -0.085 0.000 1.085 305 I CA 1.012 62.373 61.300 0.101 0.000 1.347 305 I CB -1.197 36.938 38.000 0.224 0.000 1.044 305 I HN 0.309 nan 8.210 nan 0.000 0.408 306 L N 0.517 121.684 121.223 -0.093 0.000 2.046 306 L HA -0.169 4.171 4.340 0.000 0.000 0.208 306 L C 2.295 178.955 176.870 -0.351 0.000 1.077 306 L CA 1.541 56.127 54.840 -0.423 0.000 0.747 306 L CB -0.807 40.917 42.059 -0.557 0.000 0.896 306 L HN 0.129 nan 8.230 nan 0.000 0.432 307 L N -0.829 120.387 121.223 -0.011 0.000 2.046 307 L HA -0.186 4.154 4.340 0.000 0.000 0.208 307 L C 2.369 179.253 176.870 0.023 0.000 1.077 307 L CA 1.903 56.828 54.840 0.142 0.000 0.747 307 L CB -0.470 41.751 42.059 0.269 0.000 0.896 307 L HN 0.318 nan 8.230 nan 0.000 0.432 308 M N -1.415 118.178 119.600 -0.012 0.000 2.080 308 M HA -0.247 4.233 4.480 0.000 0.000 0.260 308 M C 2.131 178.375 176.300 -0.093 0.000 1.068 308 M CA 1.832 57.124 55.300 -0.012 0.000 1.109 308 M CB -0.459 32.162 32.600 0.034 0.000 1.342 308 M HN 0.256 nan 8.290 nan 0.000 0.405 309 L N -0.626 120.428 121.223 -0.282 0.000 2.217 309 L HA -0.053 4.287 4.340 0.000 0.000 0.211 309 L C 2.769 179.439 176.870 -0.333 0.000 1.107 309 L CA 0.647 55.218 54.840 -0.448 0.000 0.783 309 L CB -0.825 40.668 42.059 -0.943 0.000 0.919 309 L HN 0.272 nan 8.230 nan 0.000 0.442 310 A N 0.220 122.856 122.820 -0.306 0.000 1.969 310 A HA -0.082 4.238 4.320 0.000 0.000 0.218 310 A C 2.155 179.825 177.584 0.145 0.000 1.169 310 A CA 1.081 53.138 52.037 0.034 0.000 0.635 310 A CB -0.511 18.584 19.000 0.159 0.000 0.810 310 A HN 0.371 nan 8.150 nan 0.000 0.445 311 L N 0.293 121.563 121.223 0.079 0.000 2.551 311 L HA -0.071 4.269 4.340 0.000 0.000 0.228 311 L C 2.559 179.472 176.870 0.071 0.000 1.153 311 L CA 1.309 56.202 54.840 0.089 0.000 0.851 311 L CB -0.370 41.734 42.059 0.075 0.000 0.959 311 L HN 0.635 nan 8.230 nan 0.000 0.451 312 T N -4.420 110.168 114.554 0.056 0.000 3.067 312 T HA -0.018 4.332 4.350 0.000 0.000 0.261 312 T C 1.708 176.446 174.700 0.062 0.000 1.110 312 T CA 0.411 62.540 62.100 0.050 0.000 1.113 312 T CB 0.141 69.027 68.868 0.030 0.000 0.917 312 T HN 0.267 nan 8.240 nan 0.000 0.499 313 K N 0.006 120.463 120.400 0.094 0.000 2.306 313 K HA 0.267 4.587 4.320 0.000 0.000 0.200 313 K C 0.812 177.479 176.600 0.113 0.000 1.083 313 K CA 0.450 56.792 56.287 0.092 0.000 0.959 313 K CB 0.689 33.239 32.500 0.084 0.000 0.994 313 K HN 0.289 nan 8.250 nan 0.000 0.492 314 T N -0.802 113.844 114.554 0.154 0.000 2.821 314 T HA 0.160 4.510 4.350 0.000 0.000 0.306 314 T C -0.288 174.489 174.700 0.128 0.000 1.313 314 T CA -0.531 61.651 62.100 0.135 0.000 1.012 314 T CB 1.868 70.827 68.868 0.151 0.000 1.298 314 T HN 0.168 nan 8.240 nan 0.000 0.502 315 T N -0.579 114.031 114.554 0.094 0.000 3.043 315 T HA 0.319 4.669 4.350 0.000 0.000 0.272 315 T C 0.473 175.216 174.700 0.070 0.000 0.990 315 T CA -0.360 61.789 62.100 0.083 0.000 0.897 315 T CB -0.142 68.763 68.868 0.061 0.000 1.111 315 T HN 0.461 nan 8.240 nan 0.000 0.529 316 N N 3.177 121.916 118.700 0.065 0.000 2.431 316 N HA 0.172 4.912 4.740 0.000 0.000 0.265 316 N C -1.896 173.642 175.510 0.047 0.000 1.184 316 N CA -1.710 51.366 53.050 0.042 0.000 0.943 316 N CB 1.749 40.251 38.487 0.024 0.000 1.080 316 N HN 0.017 nan 8.380 nan 0.000 0.477 317 P HA -0.083 nan 4.420 nan 0.000 0.216 317 P C 0.731 178.053 177.300 0.035 0.000 1.150 317 P CA 1.221 64.346 63.100 0.041 0.000 0.837 317 P CB 0.221 31.936 31.700 0.025 0.000 0.786 318 A N -0.722 122.109 122.820 0.018 0.000 1.929 318 A HA -0.105 4.215 4.320 0.000 0.000 0.216 318 A C 2.273 179.842 177.584 -0.024 0.000 1.176 318 A CA 1.522 53.566 52.037 0.011 0.000 0.628 318 A CB -1.557 17.445 19.000 0.004 0.000 0.816 318 A HN 0.036 nan 8.150 nan 0.000 0.444 319 V N 0.283 120.155 119.914 -0.070 0.000 2.358 319 V HA -0.222 3.898 4.120 0.000 0.000 0.246 319 V C 2.369 178.235 176.094 -0.379 0.000 1.047 319 V CA 1.823 63.983 62.300 -0.234 0.000 1.035 319 V CB -0.690 31.013 31.823 -0.199 0.000 0.658 319 V HN 0.559 nan 8.190 nan 0.000 0.452 320 I N -0.066 120.476 120.570 -0.046 0.000 2.315 320 I HA -0.250 3.920 4.170 0.000 0.000 0.248 320 I C 2.623 178.936 176.117 0.325 0.000 1.117 320 I CA 1.418 62.869 61.300 0.252 0.000 1.404 320 I CB -0.330 37.857 38.000 0.312 0.000 1.071 320 I HN 0.332 nan 8.210 nan 0.000 0.419 321 Q N 1.256 121.155 119.800 0.165 0.000 2.124 321 Q HA -0.224 4.117 4.340 0.000 0.000 0.202 321 Q C 1.610 177.742 176.000 0.220 0.000 0.977 321 Q CA 1.796 57.696 55.803 0.161 0.000 0.850 321 Q CB -0.146 28.658 28.738 0.110 0.000 0.901 321 Q HN 0.384 nan 8.270 nan 0.000 0.429 322 D N -1.110 119.371 120.400 0.136 0.000 2.144 322 D HA -0.148 4.492 4.640 0.000 0.000 0.199 322 D C 1.418 177.868 176.300 0.251 0.000 0.984 322 D CA 0.971 55.061 54.000 0.149 0.000 0.834 322 D CB -0.226 40.562 40.800 -0.019 0.000 0.955 322 D HN 0.349 nan 8.370 nan 0.000 0.465 323 Y N -0.202 120.281 120.300 0.304 0.000 2.181 323 Y HA -0.098 4.453 4.550 0.000 0.000 0.288 323 Y C 2.191 178.253 175.900 0.270 0.000 1.146 323 Y CA 0.412 58.727 58.100 0.358 0.000 1.164 323 Y CB -0.957 37.637 38.460 0.223 0.000 0.982 323 Y HN -0.030 nan 8.280 nan 0.000 0.515 324 F N -0.917 119.192 119.950 0.264 0.000 2.269 324 F HA -0.204 4.324 4.527 0.000 0.000 0.301 324 F C 2.226 178.022 175.800 -0.007 0.000 1.082 324 F CA 1.431 59.472 58.000 0.068 0.000 1.360 324 F CB -0.265 38.677 39.000 -0.097 0.000 1.041 324 F HN 0.237 nan 8.300 nan 0.000 0.512 325 H N -1.958 117.314 119.070 0.338 0.000 2.562 325 H HA 0.339 4.895 4.556 0.000 0.000 0.267 325 H C 1.998 177.432 175.328 0.175 0.000 0.959 325 H CA 0.960 57.141 56.048 0.222 0.000 1.204 325 H CB 0.072 29.931 29.762 0.162 0.000 1.430 325 H HN 0.272 nan 8.280 nan 0.000 0.545 326 A N -0.230 122.769 122.820 0.297 0.000 2.055 326 A HA 0.163 4.483 4.320 0.000 0.000 0.205 326 A C 0.315 177.895 177.584 -0.008 0.000 1.235 326 A CA -0.003 52.108 52.037 0.124 0.000 0.822 326 A CB 0.158 19.204 19.000 0.076 0.000 0.903 326 A HN 0.088 nan 8.150 nan 0.000 0.473 327 Y N 0.000 120.394 120.300 0.157 0.000 2.660 327 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 327 Y CA 0.000 58.175 58.100 0.125 0.000 1.940 327 Y CB 0.000 38.526 38.460 0.109 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758