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_C 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 -0.006 0.000 0.885 3 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 4 L N 2.821 124.038 121.223 -0.010 0.000 2.436 4 L HA 0.477 4.817 4.340 0.000 0.000 0.265 4 L C -1.775 175.085 176.870 -0.016 0.000 1.168 4 L CA -1.486 53.346 54.840 -0.014 0.000 0.815 4 L CB 0.357 42.407 42.059 -0.015 0.000 1.109 4 L HN 0.365 nan 8.230 nan 0.000 0.462 5 P HA 0.013 nan 4.420 nan 0.000 0.270 5 P C -1.213 176.074 177.300 -0.021 0.000 1.227 5 P CA -0.165 62.923 63.100 -0.020 0.000 0.788 5 P CB 0.363 32.049 31.700 -0.024 0.000 0.926 6 N N 1.916 120.604 118.700 -0.019 0.000 2.457 6 N HA 0.289 5.029 4.740 0.000 0.000 0.250 6 N C -0.695 174.801 175.510 -0.024 0.000 0.982 6 N CA -0.133 52.905 53.050 -0.020 0.000 0.941 6 N CB 0.410 38.888 38.487 -0.015 0.000 1.120 6 N HN 0.209 nan 8.380 nan 0.000 0.505 7 I N 2.094 122.647 120.570 -0.028 0.000 2.433 7 I HA 0.372 4.543 4.170 0.000 0.000 0.292 7 I C 0.036 176.133 176.117 -0.034 0.000 1.001 7 I CA -0.922 60.357 61.300 -0.034 0.000 1.119 7 I CB 1.731 39.705 38.000 -0.043 0.000 1.289 7 I HN 0.007 nan 8.210 nan 0.000 0.438 8 V N 6.837 126.728 119.914 -0.037 0.000 2.398 8 V HA 0.443 4.563 4.120 0.000 0.000 0.286 8 V C 0.271 176.335 176.094 -0.050 0.000 1.026 8 V CA -0.564 61.713 62.300 -0.038 0.000 0.868 8 V CB 1.948 33.751 31.823 -0.033 0.000 0.982 8 V HN 0.424 nan 8.190 nan 0.000 0.443 9 I N 6.119 126.661 120.570 -0.046 0.000 2.304 9 I HA 0.354 4.524 4.170 0.000 0.000 0.291 9 I C -0.435 175.649 176.117 -0.055 0.000 1.018 9 I CA -0.237 61.029 61.300 -0.056 0.000 1.260 9 I CB 1.030 39.004 38.000 -0.042 0.000 1.390 9 I HN 0.357 nan 8.210 nan 0.000 0.475 10 L N 6.652 127.828 121.223 -0.078 0.000 2.265 10 L HA 0.590 4.930 4.340 0.000 0.000 0.289 10 L C 0.349 177.181 176.870 -0.062 0.000 1.033 10 L CA -0.499 54.299 54.840 -0.069 0.000 0.814 10 L CB 1.378 43.385 42.059 -0.086 0.000 1.203 10 L HN 0.621 nan 8.230 nan 0.000 0.423 11 A N 1.643 124.442 122.820 -0.035 0.000 2.290 11 A HA 0.558 4.878 4.320 0.000 0.000 0.310 11 A C 0.756 178.333 177.584 -0.012 0.000 1.202 11 A CA -0.208 51.816 52.037 -0.021 0.000 0.837 11 A CB 0.694 19.685 19.000 -0.015 0.000 1.139 11 A HN 0.833 nan 8.150 nan 0.000 0.509 12 T N -0.716 113.837 114.554 -0.001 0.000 2.975 12 T HA 0.539 4.889 4.350 0.000 0.000 0.257 12 T C 0.970 175.641 174.700 -0.048 0.000 1.003 12 T CA 0.998 63.095 62.100 -0.006 0.000 0.932 12 T CB -0.072 68.829 68.868 0.055 0.000 1.087 12 T HN 2.432 nan 8.240 nan 0.000 0.512 13 G N 0.036 108.810 108.800 -0.043 0.000 2.297 13 G HA2 0.447 4.407 3.960 0.000 0.000 0.209 13 G HA3 0.447 4.407 3.960 0.000 0.000 0.209 13 G C 0.090 174.959 174.900 -0.051 0.000 1.267 13 G CA -0.111 44.961 45.100 -0.048 0.000 1.127 13 G HN 1.891 nan 8.290 nan 0.000 0.498 14 G N -3.168 105.601 108.800 -0.051 0.000 2.603 14 G HA2 0.333 4.293 3.960 0.000 0.000 0.686 14 G HA3 0.333 4.293 3.960 0.000 0.000 0.686 14 G C 0.716 175.629 174.900 0.022 0.000 1.286 14 G CA 0.642 45.727 45.100 -0.025 0.000 0.871 14 G HN 1.857 nan 8.290 nan 0.000 0.568 15 T N 0.390 114.974 114.554 0.049 0.000 3.007 15 T HA -0.030 4.320 4.350 0.000 0.000 0.270 15 T C 2.404 177.150 174.700 0.077 0.000 1.107 15 T CA 1.400 63.550 62.100 0.083 0.000 1.118 15 T CB -0.135 68.796 68.868 0.106 0.000 0.889 15 T HN 0.585 nan 8.240 nan 0.000 0.506 16 I N 0.793 121.401 120.570 0.064 0.000 2.454 16 I HA -0.122 4.048 4.170 0.000 0.000 0.254 16 I C 1.929 178.071 176.117 0.041 0.000 1.156 16 I CA 0.975 62.308 61.300 0.054 0.000 1.433 16 I CB -0.100 37.933 38.000 0.054 0.000 1.082 16 I HN 0.196 nan 8.210 nan 0.000 0.432 17 A N 0.130 122.972 122.820 0.037 0.000 2.503 17 A HA 0.465 4.785 4.320 0.000 0.000 0.263 17 A C 0.904 178.511 177.584 0.039 0.000 1.258 17 A CA 0.138 52.192 52.037 0.029 0.000 0.936 17 A CB -0.516 18.494 19.000 0.017 0.000 1.070 17 A HN 0.393 nan 8.150 nan 0.000 0.522 18 G N -0.575 108.261 108.800 0.061 0.000 2.448 18 G HA2 0.451 4.411 3.960 0.000 0.000 0.285 18 G HA3 0.451 4.411 3.960 0.000 0.000 0.285 18 G C -0.309 174.638 174.900 0.078 0.000 1.176 18 G CA 0.033 45.191 45.100 0.097 0.000 0.852 18 G HN 0.337 nan 8.290 nan 0.000 0.530 19 S N -0.320 115.434 115.700 0.090 0.000 2.672 19 S HA 0.689 5.159 4.470 0.000 0.000 0.291 19 S C 0.115 174.699 174.600 -0.027 0.000 1.145 19 S CA -0.205 58.003 58.200 0.013 0.000 1.013 19 S CB 0.895 64.102 63.200 0.012 0.000 1.017 19 S HN 1.188 nan 8.310 nan 0.000 0.487 20 A N 3.284 125.958 122.820 -0.244 0.000 2.248 20 A HA 0.869 5.189 4.320 0.000 0.000 0.316 20 A C 1.278 178.734 177.584 -0.215 0.000 1.101 20 A CA -0.029 51.721 52.037 -0.479 0.000 0.875 20 A CB 0.217 18.584 19.000 -1.056 0.000 1.207 20 A HN 1.343 nan 8.150 nan 0.000 0.504 21 A N -0.504 122.219 122.820 -0.162 0.000 1.968 21 A HA 0.467 4.787 4.320 0.000 0.000 0.217 21 A C 1.237 178.770 177.584 -0.085 0.000 1.169 21 A CA 1.879 53.872 52.037 -0.074 0.000 0.638 21 A CB -0.533 18.454 19.000 -0.023 0.000 0.812 21 A HN 1.888 nan 8.150 nan 0.000 0.446 22 A N -0.890 121.856 122.820 -0.123 0.000 2.475 22 A HA 0.555 4.875 4.320 0.000 0.000 0.281 22 A C 0.361 177.871 177.584 -0.124 0.000 1.263 22 A CA -0.003 51.976 52.037 -0.096 0.000 0.776 22 A CB 0.448 19.409 19.000 -0.065 0.000 1.347 22 A HN 0.297 nan 8.150 nan 0.000 0.443 23 N N -1.440 117.209 118.700 -0.085 0.000 2.282 23 N HA -0.043 4.697 4.740 0.000 0.000 0.185 23 N C 0.942 176.414 175.510 -0.063 0.000 1.099 23 N CA 1.386 54.389 53.050 -0.079 0.000 0.878 23 N CB -0.516 37.938 38.487 -0.054 0.000 0.993 23 N HN 0.567 nan 8.380 nan 0.000 0.481 24 T N -3.074 111.449 114.554 -0.052 0.000 3.113 24 T HA 0.087 4.437 4.350 0.000 0.000 0.256 24 T C 0.460 175.142 174.700 -0.029 0.000 1.131 24 T CA 0.118 62.200 62.100 -0.031 0.000 1.074 24 T CB -0.179 68.677 68.868 -0.019 0.000 0.944 24 T HN 0.154 nan 8.240 nan 0.000 0.516 25 Q N 0.869 120.630 119.800 -0.065 0.000 2.303 25 Q HA 0.442 4.782 4.340 0.000 0.000 0.257 25 Q C 0.038 175.992 176.000 -0.077 0.000 0.941 25 Q CA -0.312 55.458 55.803 -0.055 0.000 0.931 25 Q CB 1.588 30.263 28.738 -0.105 0.000 1.215 25 Q HN 0.184 nan 8.270 nan 0.000 0.437 26 T N -0.521 114.077 114.554 0.074 0.000 2.958 26 T HA 0.069 4.419 4.350 0.000 0.000 0.256 26 T C 0.276 175.184 174.700 0.347 0.000 0.983 26 T CA 0.286 62.478 62.100 0.154 0.000 0.924 26 T CB 0.703 69.623 68.868 0.087 0.000 1.136 26 T HN 0.748 nan 8.240 nan 0.000 0.506 27 T N -0.983 113.748 114.554 0.294 0.000 2.909 27 T HA 0.589 4.939 4.350 0.000 0.000 0.299 27 T C 0.305 175.115 174.700 0.183 0.000 1.073 27 T CA -0.173 62.038 62.100 0.184 0.000 0.999 27 T CB 1.754 70.668 68.868 0.077 0.000 1.098 27 T HN 0.495 nan 8.240 nan 0.000 0.477 28 G N 2.251 111.049 108.800 -0.003 0.000 2.502 28 G HA2 0.121 4.081 3.960 0.000 0.000 0.273 28 G HA3 0.121 4.081 3.960 0.000 0.000 0.273 28 G C -0.515 174.446 174.900 0.103 0.000 1.021 28 G CA 0.408 45.503 45.100 -0.009 0.000 1.333 28 G HN 1.875 nan 8.290 nan 0.000 0.508 29 Y N -2.978 117.320 120.300 -0.003 0.000 2.871 29 Y HA 0.761 5.311 4.550 0.000 0.000 0.331 29 Y C -0.273 175.625 175.900 -0.004 0.000 1.378 29 Y CA -1.899 56.199 58.100 -0.003 0.000 1.079 29 Y CB 0.695 39.154 38.460 -0.002 0.000 1.441 29 Y HN 0.092 nan 8.280 nan 0.000 0.446 30 K N 1.740 122.293 120.400 0.254 0.000 2.250 30 K HA 0.670 4.990 4.320 0.000 0.000 0.280 30 K C -0.575 176.179 176.600 0.256 0.000 1.098 30 K CA -0.384 55.988 56.287 0.142 0.000 0.916 30 K CB 1.029 33.588 32.500 0.098 0.000 1.209 30 K HN 0.737 nan 8.250 nan 0.000 0.461 31 A N 2.772 125.670 122.820 0.130 0.000 2.454 31 A HA 0.393 4.713 4.320 0.000 0.000 0.260 31 A C 0.617 178.273 177.584 0.122 0.000 1.106 31 A CA -0.165 51.994 52.037 0.204 0.000 0.780 31 A CB 0.381 19.404 19.000 0.038 0.000 1.044 31 A HN 0.768 nan 8.150 nan 0.000 0.498 32 G N 0.243 109.120 108.800 0.128 0.000 2.535 32 G HA2 0.620 4.580 3.960 0.000 0.000 0.303 32 G HA3 0.620 4.580 3.960 0.000 0.000 0.303 32 G C -0.175 174.755 174.900 0.050 0.000 1.237 32 G CA 0.018 45.158 45.100 0.067 0.000 0.986 32 G HN 1.615 nan 8.290 nan 0.000 0.494 33 A N 0.094 122.931 122.820 0.030 0.000 2.363 33 A HA 0.638 4.958 4.320 0.000 0.000 0.296 33 A C -0.432 177.161 177.584 0.015 0.000 1.237 33 A CA -0.488 51.561 52.037 0.020 0.000 0.773 33 A CB 0.533 19.539 19.000 0.010 0.000 1.153 33 A HN 0.525 nan 8.150 nan 0.000 0.473 34 L N 2.893 124.125 121.223 0.015 0.000 2.292 34 L HA 0.522 4.862 4.340 0.000 0.000 0.284 34 L C 1.257 178.131 176.870 0.006 0.000 1.065 34 L CA -0.544 54.302 54.840 0.011 0.000 0.806 34 L CB 1.435 43.501 42.059 0.012 0.000 1.175 34 L HN 0.814 nan 8.230 nan 0.000 0.431 35 G N 1.174 109.976 108.800 0.004 0.000 2.667 35 G HA2 0.199 4.159 3.960 0.000 0.000 0.250 35 G HA3 0.199 4.159 3.960 0.000 0.000 0.250 35 G C 0.956 175.856 174.900 -0.000 0.000 1.212 35 G CA -0.415 44.686 45.100 0.000 0.000 0.874 35 G HN 0.489 nan 8.290 nan 0.000 0.561 36 V N -0.179 119.733 119.914 -0.004 0.000 2.490 36 V HA -0.121 3.999 4.120 0.000 0.000 0.250 36 V C 2.610 178.702 176.094 -0.004 0.000 1.061 36 V CA 2.841 65.138 62.300 -0.006 0.000 1.064 36 V CB -0.267 31.550 31.823 -0.011 0.000 0.670 36 V HN 0.836 nan 8.190 nan 0.000 0.461 37 E N -0.108 120.091 120.200 -0.003 0.000 2.152 37 E HA -0.131 4.219 4.350 0.000 0.000 0.192 37 E C 2.103 178.703 176.600 0.001 0.000 0.983 37 E CA 1.825 58.224 56.400 -0.001 0.000 0.818 37 E CB -0.405 29.294 29.700 -0.002 0.000 0.758 37 E HN 0.676 nan 8.360 nan 0.000 0.467 38 T N 0.670 115.226 114.554 0.002 0.000 2.867 38 T HA -0.054 4.296 4.350 0.000 0.000 0.268 38 T C 1.759 176.463 174.700 0.006 0.000 1.057 38 T CA 1.034 63.136 62.100 0.004 0.000 1.136 38 T CB -0.133 68.737 68.868 0.004 0.000 0.874 38 T HN 0.135 nan 8.240 nan 0.000 0.466 39 L N 0.160 121.387 121.223 0.007 0.000 2.093 39 L HA 0.040 4.380 4.340 0.000 0.000 0.208 39 L C 2.384 179.262 176.870 0.013 0.000 1.085 39 L CA 1.079 55.925 54.840 0.010 0.000 0.755 39 L CB -0.565 41.500 42.059 0.009 0.000 0.904 39 L HN 0.253 nan 8.230 nan 0.000 0.435 40 I N -0.551 120.024 120.570 0.008 0.000 2.252 40 I HA -0.267 3.903 4.170 0.000 0.000 0.245 40 I C 2.521 178.647 176.117 0.014 0.000 1.102 40 I CA 1.235 62.542 61.300 0.010 0.000 1.385 40 I CB -0.259 37.743 38.000 0.003 0.000 1.064 40 I HN 0.299 nan 8.210 nan 0.000 0.414 41 Q N 0.574 120.380 119.800 0.010 0.000 2.224 41 Q HA -0.101 4.239 4.340 0.000 0.000 0.203 41 Q C 2.377 178.383 176.000 0.011 0.000 0.970 41 Q CA 1.324 57.133 55.803 0.009 0.000 0.865 41 Q CB -0.174 28.567 28.738 0.005 0.000 0.922 41 Q HN 0.566 nan 8.270 nan 0.000 0.445 42 A N 0.377 123.204 122.820 0.012 0.000 2.014 42 A HA -0.011 4.309 4.320 0.000 0.000 0.218 42 A C 1.016 178.610 177.584 0.017 0.000 1.163 42 A CA 0.682 52.726 52.037 0.011 0.000 0.652 42 A CB 0.400 19.406 19.000 0.011 0.000 0.808 42 A HN 0.140 nan 8.150 nan 0.000 0.449 43 V N 1.285 121.216 119.914 0.028 0.000 2.276 43 V HA 0.212 4.332 4.120 0.000 0.000 0.268 43 V C -1.971 174.154 176.094 0.052 0.000 1.032 43 V CA -0.901 61.426 62.300 0.046 0.000 0.810 43 V CB 1.223 33.094 31.823 0.079 0.000 1.060 43 V HN 0.288 nan 8.190 nan 0.000 0.446 44 P HA 0.005 nan 4.420 nan 0.000 0.237 44 P C 0.761 178.095 177.300 0.057 0.000 1.178 44 P CA 0.577 63.698 63.100 0.036 0.000 0.766 44 P CB 0.611 32.323 31.700 0.020 0.000 0.876 45 E N -0.305 119.948 120.200 0.088 0.000 2.482 45 E HA 0.037 4.387 4.350 0.000 0.000 0.196 45 E C 1.840 178.579 176.600 0.231 0.000 1.047 45 E CA 0.309 56.799 56.400 0.151 0.000 0.869 45 E CB -0.787 28.981 29.700 0.113 0.000 0.836 45 E HN 0.284 nan 8.360 nan 0.000 0.520 46 L N 0.279 121.593 121.223 0.152 0.000 2.275 46 L HA -0.102 4.238 4.340 0.000 0.000 0.215 46 L C 1.667 178.551 176.870 0.023 0.000 1.119 46 L CA 0.965 55.842 54.840 0.062 0.000 0.790 46 L CB -0.200 41.878 42.059 0.032 0.000 0.919 46 L HN 0.061 nan 8.230 nan 0.000 0.443 47 K N -0.308 120.115 120.400 0.039 0.000 2.439 47 K HA -0.083 4.237 4.320 0.000 0.000 0.197 47 K C 1.893 178.506 176.600 0.021 0.000 1.041 47 K CA 1.496 57.795 56.287 0.021 0.000 0.970 47 K CB -0.123 32.390 32.500 0.022 0.000 0.773 47 K HN 0.405 nan 8.250 nan 0.000 0.479 48 T N -2.049 112.530 114.554 0.041 0.000 3.065 48 T HA 0.139 4.489 4.350 0.000 0.000 0.252 48 T C 1.604 176.309 174.700 0.008 0.000 1.099 48 T CA 0.196 62.320 62.100 0.039 0.000 1.063 48 T CB 0.036 68.952 68.868 0.080 0.000 0.948 48 T HN 0.031 nan 8.240 nan 0.000 0.506 49 L N 0.190 121.397 121.223 -0.027 0.000 2.349 49 L HA 0.663 5.003 4.340 0.000 0.000 0.200 49 L C 1.225 178.058 176.870 -0.063 0.000 1.064 49 L CA 0.296 55.086 54.840 -0.084 0.000 0.821 49 L CB -0.072 41.870 42.059 -0.196 0.000 1.027 49 L HN 0.431 nan 8.230 nan 0.000 0.476 50 A N -1.008 121.782 122.820 -0.049 0.000 2.564 50 A HA 0.517 4.837 4.320 0.000 0.000 0.291 50 A C -1.488 176.081 177.584 -0.025 0.000 1.102 50 A CA -0.691 51.323 52.037 -0.038 0.000 0.660 50 A CB 0.795 19.765 19.000 -0.049 0.000 1.283 50 A HN 0.028 nan 8.150 nan 0.000 0.430 51 N N 1.368 120.055 118.700 -0.021 0.000 2.406 51 N HA 0.403 5.144 4.740 0.000 0.000 0.251 51 N C -0.796 174.703 175.510 -0.018 0.000 1.069 51 N CA -0.042 52.998 53.050 -0.016 0.000 0.947 51 N CB 0.636 39.115 38.487 -0.013 0.000 1.111 51 N HN 0.463 nan 8.380 nan 0.000 0.497 52 I N 1.956 122.516 120.570 -0.016 0.000 2.336 52 I HA 0.284 4.454 4.170 0.000 0.000 0.292 52 I C 0.573 176.681 176.117 -0.015 0.000 0.991 52 I CA -0.397 60.892 61.300 -0.018 0.000 1.227 52 I CB 0.760 38.750 38.000 -0.017 0.000 1.366 52 I HN 0.144 nan 8.210 nan 0.000 0.466 53 K N 3.927 124.316 120.400 -0.018 0.000 2.324 53 K HA 0.703 5.023 4.320 0.000 0.000 0.253 53 K C -0.062 176.527 176.600 -0.019 0.000 0.932 53 K CA -0.628 55.649 56.287 -0.016 0.000 0.799 53 K CB 2.753 35.243 32.500 -0.016 0.000 1.154 53 K HN 0.829 nan 8.250 nan 0.000 0.425 54 G N 1.831 110.621 108.800 -0.016 0.000 2.452 54 G HA2 0.482 4.442 3.960 0.000 0.000 0.324 54 G HA3 0.482 4.442 3.960 0.000 0.000 0.324 54 G C -1.080 173.810 174.900 -0.017 0.000 1.214 54 G CA -0.373 44.716 45.100 -0.018 0.000 0.947 54 G HN 0.535 nan 8.290 nan 0.000 0.478 55 E N 0.170 120.358 120.200 -0.020 0.000 2.314 55 E HA 0.283 4.633 4.350 0.000 0.000 0.272 55 E C -1.231 175.358 176.600 -0.018 0.000 0.884 55 E CA -0.848 55.541 56.400 -0.018 0.000 0.753 55 E CB 2.753 32.442 29.700 -0.019 0.000 1.213 55 E HN 0.347 nan 8.360 nan 0.000 0.432 56 Q N 2.218 122.009 119.800 -0.013 0.000 2.465 56 Q HA 0.200 4.540 4.340 0.000 0.000 0.237 56 Q C -0.161 175.833 176.000 -0.011 0.000 1.051 56 Q CA -0.031 55.764 55.803 -0.012 0.000 0.874 56 Q CB 0.985 29.717 28.738 -0.009 0.000 1.207 56 Q HN 0.473 nan 8.270 nan 0.000 0.508 57 V N 1.697 121.604 119.914 -0.012 0.000 2.323 57 V HA 0.186 4.306 4.120 0.000 0.000 0.244 57 V C 0.678 176.767 176.094 -0.007 0.000 1.041 57 V CA 1.565 63.860 62.300 -0.009 0.000 1.025 57 V CB -0.358 31.461 31.823 -0.007 0.000 0.656 57 V HN 0.748 nan 8.190 nan 0.000 0.451 58 A N -1.471 121.344 122.820 -0.009 0.000 2.588 58 A HA 0.738 5.058 4.320 0.000 0.000 0.290 58 A C -0.331 177.242 177.584 -0.017 0.000 1.136 58 A CA 0.220 52.250 52.037 -0.013 0.000 0.681 58 A CB 1.726 20.718 19.000 -0.014 0.000 1.282 58 A HN 0.006 nan 8.150 nan 0.000 0.421 59 S N 0.415 116.103 115.700 -0.021 0.000 2.407 59 S HA 0.524 4.994 4.470 0.000 0.000 0.166 59 S C -0.625 173.958 174.600 -0.028 0.000 1.445 59 S CA -0.210 57.977 58.200 -0.021 0.000 1.260 59 S CB -1.108 62.084 63.200 -0.013 0.000 1.401 59 S HN 1.099 nan 8.310 nan 0.000 0.379 60 I N -1.109 119.436 120.570 -0.043 0.000 2.934 60 I HA 0.908 5.078 4.170 0.000 0.000 0.306 60 I C 0.433 176.505 176.117 -0.075 0.000 1.110 60 I CA -1.473 59.797 61.300 -0.050 0.000 1.019 60 I CB 1.400 39.371 38.000 -0.048 0.000 1.227 60 I HN 0.251 nan 8.210 nan 0.000 0.434 61 G N 1.216 109.976 108.800 -0.066 0.000 2.442 61 G HA2 0.275 4.235 3.960 0.000 0.000 0.249 61 G HA3 0.275 4.235 3.960 0.000 0.000 0.249 61 G C 0.915 175.754 174.900 -0.101 0.000 1.263 61 G CA 0.072 45.127 45.100 -0.076 0.000 0.846 61 G HN 0.949 nan 8.290 nan 0.000 0.555 62 S N 0.612 116.231 115.700 -0.135 0.000 2.442 62 S HA -0.151 4.319 4.470 0.000 0.000 0.236 62 S C 1.835 176.418 174.600 -0.028 0.000 1.007 62 S CA 1.442 59.555 58.200 -0.146 0.000 0.965 62 S CB -0.115 62.995 63.200 -0.150 0.000 0.773 62 S HN 0.773 nan 8.310 nan 0.000 0.504 63 E N 2.075 122.261 120.200 -0.025 0.000 2.265 63 E HA -0.134 4.216 4.350 0.000 0.000 0.196 63 E C 0.753 177.342 176.600 -0.019 0.000 0.996 63 E CA 0.915 57.307 56.400 -0.014 0.000 0.832 63 E CB -0.619 29.067 29.700 -0.024 0.000 0.756 63 E HN 0.556 nan 8.360 nan 0.000 0.491 64 N N 0.363 119.045 118.700 -0.031 0.000 2.230 64 N HA 0.081 4.821 4.740 0.000 0.000 0.202 64 N C 0.003 175.497 175.510 -0.027 0.000 1.119 64 N CA -0.193 52.840 53.050 -0.029 0.000 0.851 64 N CB 0.142 38.608 38.487 -0.034 0.000 0.990 64 N HN 0.178 nan 8.380 nan 0.000 0.497 65 M N 1.896 121.483 119.600 -0.022 0.000 2.238 65 M HA 0.043 4.523 4.480 0.000 0.000 0.350 65 M C 0.313 176.605 176.300 -0.012 0.000 1.321 65 M CA 0.024 55.320 55.300 -0.006 0.000 1.097 65 M CB 0.276 32.907 32.600 0.052 0.000 1.713 65 M HN 0.112 nan 8.290 nan 0.000 0.455 66 T N 0.975 115.510 114.554 -0.032 0.000 2.940 66 T HA 0.538 4.888 4.350 0.000 0.000 0.288 66 T C 0.939 175.579 174.700 -0.098 0.000 1.045 66 T CA -0.309 61.762 62.100 -0.048 0.000 1.018 66 T CB 1.101 69.948 68.868 -0.036 0.000 1.151 66 T HN 0.726 nan 8.240 nan 0.000 0.529 67 S N 0.055 115.694 115.700 -0.102 0.000 2.423 67 S HA -0.122 4.348 4.470 0.000 0.000 0.231 67 S C 1.136 175.645 174.600 -0.153 0.000 1.014 67 S CA 0.948 59.047 58.200 -0.170 0.000 0.965 67 S CB -0.663 62.498 63.200 -0.064 0.000 0.785 67 S HN 0.719 nan 8.310 nan 0.000 0.495 68 D N 1.718 122.071 120.400 -0.079 0.000 2.144 68 D HA -0.007 4.633 4.640 0.000 0.000 0.200 68 D C 2.060 178.324 176.300 -0.061 0.000 0.978 68 D CA 0.955 54.925 54.000 -0.049 0.000 0.833 68 D CB -0.424 40.361 40.800 -0.025 0.000 0.961 68 D HN 0.373 nan 8.370 nan 0.000 0.470 69 V N 1.025 120.895 119.914 -0.073 0.000 2.548 69 V HA -0.128 3.992 4.120 0.000 0.000 0.249 69 V C 2.544 178.582 176.094 -0.093 0.000 1.055 69 V CA 0.785 63.050 62.300 -0.058 0.000 1.065 69 V CB -0.342 31.459 31.823 -0.036 0.000 0.681 69 V HN 0.194 nan 8.190 nan 0.000 0.462 70 L N -0.733 120.361 121.223 -0.215 0.000 2.141 70 L HA -0.137 4.203 4.340 0.000 0.000 0.209 70 L C 2.359 179.064 176.870 -0.275 0.000 1.094 70 L CA 1.331 55.927 54.840 -0.407 0.000 0.763 70 L CB -0.434 41.013 42.059 -1.020 0.000 0.908 70 L HN 0.318 nan 8.230 nan 0.000 0.437 71 L N -0.853 120.280 121.223 -0.150 0.000 2.056 71 L HA -0.168 4.172 4.340 0.000 0.000 0.207 71 L C 2.585 179.482 176.870 0.044 0.000 1.078 71 L CA 1.378 56.245 54.840 0.044 0.000 0.749 71 L CB -0.698 41.392 42.059 0.052 0.000 0.901 71 L HN 0.231 nan 8.230 nan 0.000 0.433 72 T N 0.038 114.595 114.554 0.005 0.000 2.821 72 T HA -0.167 4.183 4.350 0.000 0.000 0.267 72 T C 1.785 176.497 174.700 0.020 0.000 1.046 72 T CA 1.103 63.210 62.100 0.012 0.000 1.139 72 T CB -0.178 68.689 68.868 -0.001 0.000 0.871 72 T HN 0.096 nan 8.240 nan 0.000 0.454 73 L N 1.093 122.326 121.223 0.018 0.000 2.027 73 L HA 0.066 4.406 4.340 0.000 0.000 0.206 73 L C 2.627 179.538 176.870 0.067 0.000 1.074 73 L CA 1.742 56.603 54.840 0.035 0.000 0.745 73 L CB -1.033 41.055 42.059 0.047 0.000 0.898 73 L HN 0.179 nan 8.230 nan 0.000 0.433 74 S N -0.935 114.835 115.700 0.118 0.000 2.382 74 S HA -0.212 4.258 4.470 0.000 0.000 0.228 74 S C 2.058 176.716 174.600 0.096 0.000 1.027 74 S CA 1.506 59.802 58.200 0.160 0.000 0.991 74 S CB -0.200 63.179 63.200 0.299 0.000 0.823 74 S HN 0.519 nan 8.310 nan 0.000 0.469 75 K N 0.208 120.655 120.400 0.079 0.000 2.097 75 K HA -0.020 4.300 4.320 0.000 0.000 0.205 75 K C 2.437 179.057 176.600 0.033 0.000 1.050 75 K CA 1.189 57.506 56.287 0.050 0.000 0.938 75 K CB -0.167 32.358 32.500 0.043 0.000 0.718 75 K HN 0.111 nan 8.250 nan 0.000 0.442 76 R N 1.157 121.674 120.500 0.028 0.000 2.092 76 R HA -0.055 4.285 4.340 0.000 0.000 0.231 76 R C 1.865 178.170 176.300 0.009 0.000 1.119 76 R CA 1.130 57.238 56.100 0.013 0.000 0.970 76 R CB -0.622 29.681 30.300 0.005 0.000 0.864 76 R HN -0.039 nan 8.270 nan 0.000 0.440 77 V N 1.461 121.384 119.914 0.015 0.000 2.343 77 V HA -0.233 3.887 4.120 0.000 0.000 0.247 77 V C 1.765 177.867 176.094 0.014 0.000 1.051 77 V CA 2.073 64.378 62.300 0.009 0.000 1.036 77 V CB -0.619 31.217 31.823 0.021 0.000 0.654 77 V HN 0.371 nan 8.190 nan 0.000 0.451 78 N N 0.016 118.730 118.700 0.023 0.000 2.223 78 N HA -0.149 4.591 4.740 0.000 0.000 0.185 78 N C 1.843 177.359 175.510 0.011 0.000 1.016 78 N CA 1.246 54.307 53.050 0.019 0.000 0.863 78 N CB -0.169 38.331 38.487 0.023 0.000 0.983 78 N HN 0.612 nan 8.380 nan 0.000 0.429 79 E N 0.390 120.596 120.200 0.010 0.000 2.072 79 E HA -0.029 4.321 4.350 0.000 0.000 0.190 79 E C 1.984 178.585 176.600 0.001 0.000 0.982 79 E CA 0.519 56.923 56.400 0.006 0.000 0.803 79 E CB -0.001 29.702 29.700 0.006 0.000 0.755 79 E HN 0.275 nan 8.360 nan 0.000 0.453 80 L N 0.590 121.812 121.223 -0.001 0.000 2.072 80 L HA -0.145 4.195 4.340 0.000 0.000 0.205 80 L C 2.348 179.215 176.870 -0.005 0.000 1.079 80 L CA 0.799 55.635 54.840 -0.006 0.000 0.752 80 L CB -0.234 41.818 42.059 -0.011 0.000 0.906 80 L HN 0.159 nan 8.230 nan 0.000 0.436 81 L N -0.477 120.744 121.223 -0.002 0.000 2.376 81 L HA -0.100 4.240 4.340 0.000 0.000 0.219 81 L C 2.639 179.508 176.870 -0.000 0.000 1.133 81 L CA 0.626 55.465 54.840 -0.001 0.000 0.816 81 L CB -0.620 41.441 42.059 0.003 0.000 0.933 81 L HN 0.229 nan 8.230 nan 0.000 0.449 82 A N -0.023 122.797 122.820 0.000 0.000 2.067 82 A HA -0.025 4.295 4.320 0.000 0.000 0.217 82 A C 1.242 178.825 177.584 -0.002 0.000 1.156 82 A CA 0.264 52.300 52.037 -0.000 0.000 0.683 82 A CB -0.191 18.810 19.000 0.001 0.000 0.808 82 A HN 0.275 nan 8.150 nan 0.000 0.455 83 R N 0.318 120.816 120.500 -0.003 0.000 2.539 83 R HA 0.236 4.576 4.340 0.000 0.000 0.275 83 R C 1.369 177.666 176.300 -0.005 0.000 1.077 83 R CA 0.441 56.538 56.100 -0.004 0.000 1.097 83 R CB 0.592 30.889 30.300 -0.005 0.000 1.018 83 R HN 0.447 nan 8.270 nan 0.000 0.483 84 S N 0.080 115.778 115.700 -0.005 0.000 2.461 84 S HA -0.104 4.366 4.470 0.000 0.000 0.228 84 S C 0.928 175.524 174.600 -0.006 0.000 1.005 84 S CA 0.765 58.962 58.200 -0.005 0.000 0.942 84 S CB 0.005 63.203 63.200 -0.005 0.000 0.776 84 S HN 0.761 nan 8.310 nan 0.000 0.514 85 D N 1.209 121.605 120.400 -0.007 0.000 2.336 85 D HA 0.161 4.801 4.640 0.000 0.000 0.228 85 D C -0.171 176.123 176.300 -0.010 0.000 1.120 85 D CA -0.252 53.743 54.000 -0.008 0.000 0.839 85 D CB 0.019 40.814 40.800 -0.007 0.000 0.932 85 D HN 0.292 nan 8.370 nan 0.000 0.509 86 V N 1.076 120.984 119.914 -0.010 0.000 2.525 86 V HA 0.158 4.278 4.120 0.000 0.000 0.299 86 V C 0.041 176.128 176.094 -0.012 0.000 1.034 86 V CA -0.683 61.609 62.300 -0.012 0.000 0.863 86 V CB 2.136 33.951 31.823 -0.013 0.000 0.999 86 V HN -0.090 nan 8.190 nan 0.000 0.423 87 D N 3.112 123.503 120.400 -0.014 0.000 2.355 87 D HA 0.291 4.931 4.640 0.000 0.000 0.206 87 D C 0.811 177.103 176.300 -0.013 0.000 1.010 87 D CA 1.116 55.109 54.000 -0.012 0.000 0.875 87 D CB 1.583 42.375 40.800 -0.014 0.000 0.966 87 D HN 0.733 nan 8.370 nan 0.000 0.512 88 G N -0.413 108.376 108.800 -0.018 0.000 2.547 88 G HA2 0.446 4.406 3.960 0.000 0.000 0.291 88 G HA3 0.446 4.406 3.960 0.000 0.000 0.291 88 G C -1.839 173.042 174.900 -0.032 0.000 1.471 88 G CA -0.462 44.626 45.100 -0.020 0.000 0.798 88 G HN -0.078 nan 8.290 nan 0.000 0.504 89 V N 0.176 120.065 119.914 -0.041 0.000 2.588 89 V HA 0.622 4.742 4.120 0.000 0.000 0.304 89 V C -0.309 175.726 176.094 -0.097 0.000 1.042 89 V CA -0.726 61.533 62.300 -0.067 0.000 0.877 89 V CB 1.736 33.517 31.823 -0.071 0.000 0.996 89 V HN 0.666 nan 8.190 nan 0.000 0.425 90 V N 6.207 126.056 119.914 -0.108 0.000 2.398 90 V HA 0.523 4.643 4.120 0.000 0.000 0.286 90 V C -0.239 175.739 176.094 -0.192 0.000 1.026 90 V CA -0.371 61.850 62.300 -0.132 0.000 0.868 90 V CB 1.724 33.496 31.823 -0.086 0.000 0.982 90 V HN 0.681 nan 8.190 nan 0.000 0.443 91 I N 4.496 124.874 120.570 -0.320 0.000 2.382 91 I HA 0.290 4.460 4.170 0.000 0.000 0.285 91 I C 0.517 176.504 176.117 -0.216 0.000 1.007 91 I CA -0.377 60.683 61.300 -0.400 0.000 1.142 91 I CB 1.920 39.363 38.000 -0.928 0.000 1.289 91 I HN 0.677 nan 8.210 nan 0.000 0.453 92 T N 2.490 116.997 114.554 -0.078 0.000 2.779 92 T HA 0.289 4.639 4.350 0.000 0.000 0.296 92 T C -0.342 174.423 174.700 0.109 0.000 0.938 92 T CA -0.197 61.914 62.100 0.018 0.000 1.119 92 T CB 0.839 69.712 68.868 0.007 0.000 0.891 92 T HN 0.546 nan 8.240 nan 0.000 0.526 93 H N 1.137 120.240 119.070 0.056 0.000 2.985 93 H HA 0.535 5.091 4.556 0.000 0.000 0.360 93 H C 0.278 175.666 175.328 0.100 0.000 1.221 93 H CA -0.519 55.597 56.048 0.113 0.000 1.121 93 H CB 1.960 31.885 29.762 0.272 0.000 1.854 93 H HN 0.931 nan 8.280 nan 0.000 0.551 94 G N -0.400 108.307 108.800 -0.155 0.000 2.599 94 G HA2 0.205 4.165 3.960 0.000 0.000 0.264 94 G HA3 0.205 4.165 3.960 0.000 0.000 0.264 94 G C 1.022 176.073 174.900 0.252 0.000 1.200 94 G CA 0.267 45.379 45.100 0.020 0.000 0.896 94 G HN 0.653 nan 8.290 nan 0.000 0.536 95 T N -2.535 112.164 114.554 0.241 0.000 3.035 95 T HA -0.008 4.342 4.350 0.000 0.000 0.259 95 T C 1.402 176.299 174.700 0.329 0.000 1.078 95 T CA 1.211 63.552 62.100 0.402 0.000 1.132 95 T CB -0.005 69.119 68.868 0.428 0.000 0.900 95 T HN 0.296 nan 8.240 nan 0.000 0.480 96 D N 2.819 123.326 120.400 0.179 0.000 2.149 96 D HA -0.066 4.574 4.640 0.000 0.000 0.198 96 D C 1.737 178.112 176.300 0.125 0.000 0.990 96 D CA 1.986 56.051 54.000 0.107 0.000 0.839 96 D CB -0.384 40.446 40.800 0.050 0.000 0.948 96 D HN 0.714 nan 8.370 nan 0.000 0.460 97 T N -1.807 112.858 114.554 0.185 0.000 3.355 97 T HA 0.225 4.575 4.350 0.000 0.000 0.276 97 T C 0.967 175.795 174.700 0.213 0.000 1.003 97 T CA -0.432 61.776 62.100 0.181 0.000 0.943 97 T CB -0.214 68.743 68.868 0.149 0.000 1.158 97 T HN -0.128 nan 8.240 nan 0.000 0.513 98 L N 1.187 122.560 121.223 0.250 0.000 2.610 98 L HA 0.292 4.632 4.340 0.000 0.000 0.232 98 L C 1.056 177.962 176.870 0.060 0.000 1.149 98 L CA 0.970 55.869 54.840 0.099 0.000 0.872 98 L CB -0.373 41.792 42.059 0.177 0.000 0.992 98 L HN 0.168 nan 8.230 nan 0.000 0.447 99 D N -0.722 119.748 120.400 0.117 0.000 2.162 99 D HA -0.103 4.537 4.640 0.000 0.000 0.203 99 D C 1.855 178.163 176.300 0.013 0.000 0.967 99 D CA 0.935 54.980 54.000 0.074 0.000 0.840 99 D CB 0.337 41.179 40.800 0.069 0.000 0.972 99 D HN 0.354 nan 8.370 nan 0.000 0.482 100 E N 0.179 120.385 120.200 0.010 0.000 2.038 100 E HA 0.040 4.390 4.350 0.000 0.000 0.190 100 E C 2.184 178.764 176.600 -0.034 0.000 0.967 100 E CA 0.654 57.073 56.400 0.032 0.000 0.816 100 E CB -0.191 29.537 29.700 0.047 0.000 0.784 100 E HN -0.074 nan 8.360 nan 0.000 0.456 101 S N 1.400 116.989 115.700 -0.185 0.000 2.378 101 S HA -0.164 4.306 4.470 0.000 0.000 0.229 101 S C -0.881 173.383 174.600 -0.561 0.000 1.052 101 S CA 2.020 60.009 58.200 -0.351 0.000 1.084 101 S CB -1.352 61.513 63.200 -0.558 0.000 0.950 101 S HN 0.178 nan 8.310 nan 0.000 0.440 102 P HA -0.064 nan 4.420 nan 0.000 0.219 102 P C 1.164 178.323 177.300 -0.235 0.000 1.150 102 P CA 0.830 63.367 63.100 -0.940 0.000 0.814 102 P CB -0.061 31.144 31.700 -0.825 0.000 0.787 103 Y N -0.932 119.229 120.300 -0.233 0.000 2.352 103 Y HA -0.107 4.443 4.550 0.000 0.000 0.292 103 Y C 2.100 177.952 175.900 -0.079 0.000 1.136 103 Y CA 0.855 58.876 58.100 -0.132 0.000 1.227 103 Y CB -0.931 37.459 38.460 -0.117 0.000 0.991 103 Y HN -0.168 nan 8.280 nan 0.000 0.545 104 F N -0.233 119.582 119.950 -0.225 0.000 2.102 104 F HA -0.210 4.317 4.527 0.000 0.000 0.298 104 F C 1.688 177.361 175.800 -0.211 0.000 1.105 104 F CA 1.616 59.469 58.000 -0.245 0.000 1.239 104 F CB -0.417 38.504 39.000 -0.131 0.000 0.991 104 F HN 0.016 nan 8.300 nan 0.000 0.474 105 L N 0.346 121.646 121.223 0.128 0.000 2.376 105 L HA -0.106 4.234 4.340 0.000 0.000 0.219 105 L C 1.840 178.701 176.870 -0.014 0.000 1.133 105 L CA 1.062 55.969 54.840 0.112 0.000 0.816 105 L CB -1.249 40.979 42.059 0.281 0.000 0.933 105 L HN 0.157 nan 8.230 nan 0.000 0.449 106 N N -0.551 118.087 118.700 -0.103 0.000 2.453 106 N HA -0.100 4.640 4.740 0.000 0.000 0.183 106 N C 1.402 176.841 175.510 -0.118 0.000 1.041 106 N CA 1.076 54.069 53.050 -0.095 0.000 0.900 106 N CB 0.112 38.536 38.487 -0.106 0.000 0.961 106 N HN 0.337 nan 8.380 nan 0.000 0.443 107 L N -1.723 119.336 121.223 -0.274 0.000 2.609 107 L HA 0.232 4.572 4.340 0.000 0.000 0.230 107 L C 1.553 178.332 176.870 -0.151 0.000 1.087 107 L CA 0.722 55.433 54.840 -0.215 0.000 0.874 107 L CB 0.151 41.885 42.059 -0.542 0.000 1.114 107 L HN 0.186 nan 8.230 nan 0.000 0.488 108 T N -4.071 110.362 114.554 -0.202 0.000 2.990 108 T HA 0.186 4.536 4.350 0.000 0.000 0.249 108 T C 0.704 175.384 174.700 -0.033 0.000 1.039 108 T CA -0.071 61.943 62.100 -0.143 0.000 1.036 108 T CB 0.018 68.742 68.868 -0.240 0.000 0.994 108 T HN -0.097 nan 8.240 nan 0.000 0.489 109 V N 3.341 123.254 119.914 -0.001 0.000 2.521 109 V HA 0.243 4.363 4.120 0.000 0.000 0.286 109 V C 0.568 176.675 176.094 0.022 0.000 1.034 109 V CA -0.262 62.055 62.300 0.028 0.000 1.045 109 V CB 0.771 32.624 31.823 0.051 0.000 0.974 109 V HN 0.322 nan 8.190 nan 0.000 0.480 110 K N 3.313 123.722 120.400 0.016 0.000 2.994 110 K HA 0.336 4.656 4.320 0.000 0.000 0.231 110 K C 0.060 176.665 176.600 0.009 0.000 1.174 110 K CA 0.127 56.419 56.287 0.008 0.000 1.221 110 K CB 0.736 33.236 32.500 -0.000 0.000 1.166 110 K HN 0.591 nan 8.250 nan 0.000 0.453 111 S N -0.157 115.555 115.700 0.020 0.000 2.579 111 S HA 0.294 4.764 4.470 0.000 0.000 0.272 111 S C -0.336 174.282 174.600 0.030 0.000 1.141 111 S CA -0.578 57.632 58.200 0.018 0.000 0.843 111 S CB 1.412 64.620 63.200 0.014 0.000 1.122 111 S HN 0.114 nan 8.310 nan 0.000 0.468 112 D N 1.411 121.824 120.400 0.022 0.000 2.348 112 D HA 0.141 4.781 4.640 0.000 0.000 0.211 112 D C -0.045 176.268 176.300 0.021 0.000 0.998 112 D CA 0.512 54.529 54.000 0.029 0.000 0.873 112 D CB 0.199 41.009 40.800 0.017 0.000 0.925 112 D HN 0.441 nan 8.370 nan 0.000 0.524 113 K N 1.852 122.261 120.400 0.015 0.000 2.448 113 K HA 0.126 4.446 4.320 0.000 0.000 0.278 113 K C -2.464 174.143 176.600 0.013 0.000 1.009 113 K CA -1.260 55.032 56.287 0.009 0.000 0.995 113 K CB 0.227 32.729 32.500 0.003 0.000 0.917 113 K HN -0.103 nan 8.250 nan 0.000 0.481 114 P HA -0.020 nan 4.420 nan 0.000 0.267 114 P C -0.950 176.357 177.300 0.012 0.000 1.209 114 P CA -0.066 63.043 63.100 0.016 0.000 0.763 114 P CB 0.522 32.234 31.700 0.019 0.000 0.816 115 V N 5.628 125.559 119.914 0.029 0.000 2.313 115 V HA 0.198 4.318 4.120 0.000 0.000 0.278 115 V C 0.070 176.197 176.094 0.056 0.000 1.017 115 V CA -0.515 61.799 62.300 0.024 0.000 0.823 115 V CB 1.664 33.529 31.823 0.068 0.000 1.010 115 V HN 0.210 nan 8.190 nan 0.000 0.443 116 V N 5.771 125.681 119.914 -0.007 0.000 2.334 116 V HA 0.452 4.572 4.120 0.000 0.000 0.281 116 V C -0.256 175.821 176.094 -0.029 0.000 1.016 116 V CA -0.530 61.788 62.300 0.030 0.000 0.832 116 V CB 1.112 32.941 31.823 0.009 0.000 0.999 116 V HN 0.616 nan 8.190 nan 0.000 0.439 117 F N 3.697 123.620 119.950 -0.044 0.000 2.443 117 F HA 0.552 5.079 4.527 0.000 0.000 0.353 117 F C 0.320 176.077 175.800 -0.071 0.000 1.101 117 F CA 0.181 58.144 58.000 -0.063 0.000 1.226 117 F CB 1.582 40.515 39.000 -0.112 0.000 1.140 117 F HN 0.322 nan 8.300 nan 0.000 0.557 118 V N 2.956 122.922 119.914 0.086 0.000 2.925 118 V HA 0.936 5.056 4.120 0.000 0.000 0.311 118 V C -1.161 174.972 176.094 0.064 0.000 1.104 118 V CA -0.352 61.970 62.300 0.037 0.000 0.954 118 V CB 1.738 33.567 31.823 0.010 0.000 1.022 118 V HN 0.976 nan 8.190 nan 0.000 0.427 119 A N 4.168 127.007 122.820 0.032 0.000 2.568 119 A HA 1.083 5.403 4.320 0.000 0.000 0.291 119 A C -0.898 176.731 177.584 0.076 0.000 1.159 119 A CA -0.243 51.837 52.037 0.072 0.000 0.679 119 A CB 1.744 20.797 19.000 0.088 0.000 1.285 119 A HN 2.288 nan 8.150 nan 0.000 0.428 120 A N -0.403 122.480 122.820 0.105 0.000 2.520 120 A HA 0.611 4.931 4.320 0.000 0.000 0.298 120 A C 0.014 177.675 177.584 0.128 0.000 1.051 120 A CA -0.451 51.649 52.037 0.105 0.000 0.690 120 A CB 0.998 20.045 19.000 0.077 0.000 1.281 120 A HN 0.697 nan 8.150 nan 0.000 0.402 121 M N 0.497 120.174 119.600 0.129 0.000 2.476 121 M HA 0.130 4.610 4.480 0.000 0.000 0.262 121 M C 0.644 177.004 176.300 0.099 0.000 1.111 121 M CA 1.144 56.518 55.300 0.122 0.000 1.127 121 M CB -0.627 32.043 32.600 0.117 0.000 1.376 121 M HN 0.691 nan 8.290 nan 0.000 0.465 122 R N 0.761 121.312 120.500 0.085 0.000 2.589 122 R HA 0.423 4.763 4.340 0.000 0.000 0.293 122 R C -2.377 173.963 176.300 0.067 0.000 0.963 122 R CA -1.747 54.396 56.100 0.072 0.000 0.905 122 R CB 1.117 31.445 30.300 0.045 0.000 1.144 122 R HN -0.048 nan 8.270 nan 0.000 0.459 123 P HA 0.000 nan 4.420 nan 0.000 0.272 123 P C -0.015 177.287 177.300 0.005 0.000 1.230 123 P CA 0.026 63.151 63.100 0.042 0.000 0.788 123 P CB 0.830 32.528 31.700 -0.003 0.000 0.949 124 A N 2.184 125.008 122.820 0.007 0.000 2.024 124 A HA -0.171 4.149 4.320 0.000 0.000 0.220 124 A C 1.915 179.486 177.584 -0.021 0.000 1.164 124 A CA 2.419 54.455 52.037 -0.001 0.000 0.643 124 A CB -1.866 17.136 19.000 0.005 0.000 0.806 124 A HN 0.688 nan 8.150 nan 0.000 0.451 125 T N -2.355 112.172 114.554 -0.046 0.000 3.023 125 T HA 0.440 4.790 4.350 0.000 0.000 0.266 125 T C 0.992 175.652 174.700 -0.067 0.000 1.093 125 T CA 0.518 62.580 62.100 -0.063 0.000 1.129 125 T CB -0.558 68.253 68.868 -0.095 0.000 0.899 125 T HN 0.662 nan 8.240 nan 0.000 0.491 126 A N 1.502 124.281 122.820 -0.068 0.000 2.406 126 A HA 0.525 4.845 4.320 0.000 0.000 0.243 126 A C 0.420 177.984 177.584 -0.032 0.000 1.082 126 A CA -0.619 51.385 52.037 -0.056 0.000 0.786 126 A CB -0.324 18.650 19.000 -0.043 0.000 1.029 126 A HN 0.574 nan 8.150 nan 0.000 0.495 127 I N 1.145 121.698 120.570 -0.028 0.000 2.618 127 I HA 0.025 4.195 4.170 0.000 0.000 0.284 127 I C 0.721 176.832 176.117 -0.010 0.000 1.146 127 I CA 0.639 61.928 61.300 -0.018 0.000 1.425 127 I CB 0.131 38.122 38.000 -0.016 0.000 1.383 127 I HN 0.769 nan 8.210 nan 0.000 0.562 128 S N 3.750 119.444 115.700 -0.009 0.000 3.706 128 S HA -0.182 4.288 4.470 0.000 0.000 0.363 128 S C 0.423 175.024 174.600 0.003 0.000 0.999 128 S CA 0.335 58.533 58.200 -0.004 0.000 1.143 128 S CB -1.213 61.986 63.200 -0.002 0.000 0.902 128 S HN 0.917 nan 8.310 nan 0.000 0.476 129 A N 1.522 124.342 122.820 0.001 0.000 2.548 129 A HA 0.319 4.639 4.320 0.000 0.000 0.247 129 A C 1.347 178.941 177.584 0.017 0.000 1.067 129 A CA 0.343 52.386 52.037 0.010 0.000 0.757 129 A CB 0.237 19.240 19.000 0.004 0.000 0.996 129 A HN 0.598 nan 8.150 nan 0.000 0.504 130 D N 3.182 123.599 120.400 0.030 0.000 2.317 130 D HA -0.058 4.583 4.640 0.000 0.000 0.211 130 D C 1.506 177.830 176.300 0.040 0.000 0.966 130 D CA 1.069 55.090 54.000 0.036 0.000 0.876 130 D CB -0.714 40.116 40.800 0.050 0.000 0.927 130 D HN 0.547 nan 8.370 nan 0.000 0.519 131 G N 2.170 110.995 108.800 0.041 0.000 2.553 131 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 131 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 131 G C -0.520 174.405 174.900 0.042 0.000 1.195 131 G CA 1.057 46.183 45.100 0.042 0.000 0.779 131 G HN 0.344 nan 8.290 nan 0.000 0.577 132 P HA -0.143 nan 4.420 nan 0.000 0.215 132 P C 1.987 179.324 177.300 0.061 0.000 1.157 132 P CA 1.564 64.687 63.100 0.039 0.000 0.874 132 P CB -0.114 31.595 31.700 0.014 0.000 0.790 133 M N -0.948 118.678 119.600 0.043 0.000 2.200 133 M HA -0.047 4.433 4.480 0.000 0.000 0.265 133 M C 1.424 177.787 176.300 0.104 0.000 1.066 133 M CA 1.696 57.033 55.300 0.061 0.000 1.127 133 M CB -1.147 31.463 32.600 0.016 0.000 1.379 133 M HN -0.234 nan 8.290 nan 0.000 0.420 134 N N 0.338 119.080 118.700 0.069 0.000 2.120 134 N HA -0.143 4.597 4.740 0.000 0.000 0.188 134 N C 1.627 177.172 175.510 0.058 0.000 1.024 134 N CA 1.444 54.528 53.050 0.056 0.000 0.852 134 N CB -0.703 37.809 38.487 0.043 0.000 1.003 134 N HN 0.356 nan 8.380 nan 0.000 0.424 135 L N -0.014 121.249 121.223 0.066 0.000 2.056 135 L HA -0.095 4.245 4.340 0.000 0.000 0.207 135 L C 2.101 179.009 176.870 0.065 0.000 1.078 135 L CA 1.427 56.298 54.840 0.052 0.000 0.749 135 L CB -0.923 41.165 42.059 0.049 0.000 0.901 135 L HN 0.177 nan 8.230 nan 0.000 0.433 136 Y N -0.024 120.270 120.300 -0.009 0.000 2.145 136 Y HA -0.129 4.421 4.550 0.000 0.000 0.286 136 Y C 2.267 178.159 175.900 -0.014 0.000 1.145 136 Y CA 1.976 60.069 58.100 -0.011 0.000 1.148 136 Y CB -0.678 37.776 38.460 -0.009 0.000 0.981 136 Y HN 0.204 nan 8.280 nan 0.000 0.507 137 G N -0.351 108.516 108.800 0.111 0.000 2.418 137 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 137 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 137 G C 1.784 176.650 174.900 -0.056 0.000 1.158 137 G CA 0.875 45.987 45.100 0.020 0.000 0.771 137 G HN 0.597 nan 8.290 nan 0.000 0.545 138 A N 0.110 122.909 122.820 -0.035 0.000 1.902 138 A HA 0.097 4.417 4.320 0.000 0.000 0.217 138 A C 2.584 180.126 177.584 -0.069 0.000 1.181 138 A CA 1.779 53.794 52.037 -0.038 0.000 0.623 138 A CB -0.582 18.405 19.000 -0.023 0.000 0.818 138 A HN 0.248 nan 8.150 nan 0.000 0.443 139 V N 0.219 120.070 119.914 -0.105 0.000 2.427 139 V HA -0.229 3.891 4.120 0.000 0.000 0.248 139 V C 2.510 178.507 176.094 -0.162 0.000 1.051 139 V CA 2.240 64.464 62.300 -0.127 0.000 1.048 139 V CB -0.600 31.141 31.823 -0.138 0.000 0.666 139 V HN 0.668 nan 8.190 nan 0.000 0.456 140 K N 0.022 120.274 120.400 -0.246 0.000 2.057 140 K HA -0.158 4.162 4.320 0.000 0.000 0.207 140 K C 2.066 178.595 176.600 -0.117 0.000 1.049 140 K CA 1.602 57.746 56.287 -0.237 0.000 0.931 140 K CB -0.134 32.176 32.500 -0.318 0.000 0.714 140 K HN 0.338 nan 8.250 nan 0.000 0.440 141 V N 1.182 121.048 119.914 -0.080 0.000 2.307 141 V HA -0.213 3.907 4.120 0.000 0.000 0.245 141 V C 2.414 178.516 176.094 0.013 0.000 1.045 141 V CA 1.957 64.251 62.300 -0.010 0.000 1.024 141 V CB -0.608 31.224 31.823 0.015 0.000 0.651 141 V HN 0.480 nan 8.190 nan 0.000 0.449 142 A N -0.173 122.637 122.820 -0.017 0.000 1.972 142 A HA -0.015 4.305 4.320 0.000 0.000 0.219 142 A C 2.234 179.806 177.584 -0.020 0.000 1.169 142 A CA 1.808 53.836 52.037 -0.015 0.000 0.635 142 A CB -0.515 18.465 19.000 -0.034 0.000 0.810 142 A HN 0.580 nan 8.150 nan 0.000 0.446 143 A N -0.838 121.959 122.820 -0.039 0.000 2.218 143 A HA 0.167 4.487 4.320 0.000 0.000 0.209 143 A C 0.683 178.253 177.584 -0.023 0.000 1.168 143 A CA 0.499 52.513 52.037 -0.038 0.000 0.804 143 A CB -0.225 18.738 19.000 -0.062 0.000 0.834 143 A HN 0.391 nan 8.150 nan 0.000 0.482 144 D N 0.089 120.485 120.400 -0.007 0.000 2.312 144 D HA 0.231 4.872 4.640 0.000 0.000 0.252 144 D C 0.870 177.187 176.300 0.027 0.000 1.150 144 D CA 0.031 54.040 54.000 0.016 0.000 0.870 144 D CB 0.925 41.753 40.800 0.048 0.000 1.153 144 D HN 0.159 nan 8.370 nan 0.000 0.457 145 K N 2.453 122.863 120.400 0.016 0.000 2.283 145 K HA -0.118 4.202 4.320 0.000 0.000 0.202 145 K C 1.184 177.791 176.600 0.011 0.000 1.048 145 K CA 0.438 56.731 56.287 0.010 0.000 0.948 145 K CB 0.117 32.619 32.500 0.003 0.000 0.742 145 K HN 0.271 nan 8.250 nan 0.000 0.458 146 N N 0.458 119.179 118.700 0.036 0.000 2.494 146 N HA -0.030 4.710 4.740 0.000 0.000 0.182 146 N C 0.800 176.286 175.510 -0.040 0.000 1.076 146 N CA 0.652 53.718 53.050 0.028 0.000 0.908 146 N CB 0.170 38.716 38.487 0.099 0.000 0.967 146 N HN -0.077 nan 8.380 nan 0.000 0.449 147 S N -0.299 115.419 115.700 0.030 0.000 2.562 147 S HA 0.159 4.629 4.470 0.000 0.000 0.221 147 S C 0.464 175.020 174.600 -0.073 0.000 0.975 147 S CA -0.065 58.126 58.200 -0.014 0.000 0.918 147 S CB 0.199 63.486 63.200 0.147 0.000 0.772 147 S HN 0.293 nan 8.310 nan 0.000 0.531 148 R N 0.727 121.195 120.500 -0.053 0.000 2.594 148 R HA 0.395 4.735 4.340 0.000 0.000 0.272 148 R C 1.174 177.450 176.300 -0.041 0.000 1.074 148 R CA 0.492 56.572 56.100 -0.032 0.000 1.105 148 R CB 0.113 30.404 30.300 -0.016 0.000 1.008 148 R HN 0.238 nan 8.270 nan 0.000 0.472 149 G N 1.839 110.642 108.800 0.005 0.000 2.221 149 G HA2 -0.329 3.631 3.960 0.000 0.000 0.265 149 G HA3 -0.329 3.631 3.960 0.000 0.000 0.265 149 G C 0.513 175.460 174.900 0.079 0.000 1.041 149 G CA 0.307 45.446 45.100 0.064 0.000 0.807 149 G HN 0.678 nan 8.290 nan 0.000 0.502 150 R N -0.368 120.107 120.500 -0.042 0.000 2.476 150 R HA 0.467 4.807 4.340 0.000 0.000 0.276 150 R C 1.410 177.466 176.300 -0.406 0.000 0.941 150 R CA 0.407 56.401 56.100 -0.177 0.000 1.088 150 R CB 0.706 30.876 30.300 -0.217 0.000 1.216 150 R HN 1.504 nan 8.270 nan 0.000 0.533 151 G N 0.854 109.409 108.800 -0.407 0.000 2.757 151 G HA2 -0.244 3.716 3.960 0.000 0.000 0.638 151 G HA3 -0.244 3.716 3.960 0.000 0.000 0.638 151 G C -0.413 174.412 174.900 -0.125 0.000 1.344 151 G CA -0.808 44.039 45.100 -0.421 0.000 0.855 151 G HN -0.009 nan 8.290 nan 0.000 0.537 152 V N 0.931 120.816 119.914 -0.048 0.000 2.585 152 V HA 0.388 4.508 4.120 0.000 0.000 0.296 152 V C 1.149 177.272 176.094 0.048 0.000 1.035 152 V CA 0.386 62.714 62.300 0.047 0.000 1.084 152 V CB 0.576 32.456 31.823 0.095 0.000 0.953 152 V HN 0.634 nan 8.190 nan 0.000 0.483 153 L N 5.440 126.722 121.223 0.100 0.000 2.334 153 L HA 0.711 5.051 4.340 0.000 0.000 0.272 153 L C -0.590 176.355 176.870 0.125 0.000 1.020 153 L CA -0.839 54.063 54.840 0.103 0.000 0.812 153 L CB 1.926 44.052 42.059 0.112 0.000 1.264 153 L HN 0.295 nan 8.230 nan 0.000 0.439 154 V N 2.607 122.572 119.914 0.085 0.000 2.443 154 V HA 0.368 4.488 4.120 0.000 0.000 0.293 154 V C -0.395 175.702 176.094 0.004 0.000 1.021 154 V CA -0.563 61.756 62.300 0.031 0.000 0.848 154 V CB 2.098 33.885 31.823 -0.060 0.000 0.998 154 V HN 0.424 nan 8.190 nan 0.000 0.424 155 V N 7.115 127.021 119.914 -0.013 0.000 2.350 155 V HA 0.637 4.757 4.120 0.000 0.000 0.285 155 V C -0.546 175.522 176.094 -0.044 0.000 1.014 155 V CA -0.276 62.011 62.300 -0.022 0.000 0.831 155 V CB 1.361 33.181 31.823 -0.005 0.000 1.000 155 V HN 0.665 nan 8.190 nan 0.000 0.433 156 L N 3.504 124.701 121.223 -0.044 0.000 2.466 156 L HA 0.567 4.907 4.340 0.000 0.000 0.258 156 L C 0.261 177.135 176.870 0.007 0.000 0.973 156 L CA -0.548 54.289 54.840 -0.004 0.000 0.826 156 L CB 1.862 43.930 42.059 0.015 0.000 1.372 156 L HN 0.564 nan 8.230 nan 0.000 0.409 157 N N 1.943 120.658 118.700 0.024 0.000 2.727 157 N HA -0.226 4.514 4.740 0.000 0.000 0.249 157 N C -0.327 175.155 175.510 -0.047 0.000 1.048 157 N CA 1.189 54.244 53.050 0.008 0.000 0.714 157 N CB -0.821 37.690 38.487 0.039 0.000 0.959 157 N HN 0.799 nan 8.380 nan 0.000 0.544 158 D N -2.855 117.519 120.400 -0.043 0.000 3.076 158 D HA -0.225 4.415 4.640 0.000 0.000 0.218 158 D C -0.502 175.712 176.300 -0.142 0.000 1.156 158 D CA 1.054 55.017 54.000 -0.062 0.000 0.921 158 D CB -0.554 40.218 40.800 -0.045 0.000 1.113 158 D HN 0.505 nan 8.370 nan 0.000 0.418 159 R N 0.117 120.496 120.500 -0.202 0.000 2.589 159 R HA 0.672 5.012 4.340 0.000 0.000 0.293 159 R C 0.424 176.626 176.300 -0.163 0.000 0.963 159 R CA -0.730 55.148 56.100 -0.371 0.000 0.905 159 R CB 1.097 30.902 30.300 -0.826 0.000 1.144 159 R HN 0.070 nan 8.270 nan 0.000 0.459 160 I N 1.480 122.003 120.570 -0.079 0.000 2.371 160 I HA 0.340 4.510 4.170 0.000 0.000 0.282 160 I C 0.679 176.928 176.117 0.219 0.000 1.031 160 I CA -0.551 60.789 61.300 0.066 0.000 1.180 160 I CB 1.780 39.818 38.000 0.063 0.000 1.336 160 I HN 0.535 nan 8.210 nan 0.000 0.467 161 G N 3.168 112.114 108.800 0.242 0.000 2.410 161 G HA2 0.401 4.361 3.960 0.000 0.000 0.330 161 G HA3 0.401 4.361 3.960 0.000 0.000 0.330 161 G C -0.530 174.489 174.900 0.198 0.000 1.142 161 G CA -0.370 44.922 45.100 0.320 0.000 0.902 161 G HN 0.457 nan 8.290 nan 0.000 0.491 162 S N 0.065 115.883 115.700 0.197 0.000 2.565 162 S HA 0.404 4.874 4.470 0.000 0.000 0.276 162 S C 1.656 176.273 174.600 0.027 0.000 1.326 162 S CA 0.152 58.404 58.200 0.086 0.000 1.045 162 S CB 1.022 64.264 63.200 0.069 0.000 0.918 162 S HN 1.042 nan 8.310 nan 0.000 0.505 163 A N 4.464 127.273 122.820 -0.018 0.000 2.070 163 A HA -0.050 4.270 4.320 0.000 0.000 0.220 163 A C 2.042 179.621 177.584 -0.008 0.000 1.159 163 A CA 1.580 53.613 52.037 -0.007 0.000 0.656 163 A CB -0.487 18.515 19.000 0.004 0.000 0.800 163 A HN 0.829 nan 8.150 nan 0.000 0.453 164 R N -1.376 119.030 120.500 -0.157 0.000 2.153 164 R HA 0.045 4.386 4.340 0.000 0.000 0.218 164 R C 0.892 176.882 176.300 -0.517 0.000 1.072 164 R CA 1.668 57.514 56.100 -0.422 0.000 0.990 164 R CB -0.450 29.449 30.300 -0.668 0.000 0.889 164 R HN 0.466 nan 8.270 nan 0.000 0.452 165 F N -1.309 118.628 119.950 -0.022 0.000 2.592 165 F HA 0.361 4.888 4.527 0.000 0.000 0.280 165 F C 0.665 176.459 175.800 -0.011 0.000 1.083 165 F CA -1.021 56.960 58.000 -0.032 0.000 1.365 165 F CB -0.457 38.530 39.000 -0.021 0.000 1.100 165 F HN -0.176 nan 8.300 nan 0.000 0.633 166 I N 1.380 122.075 120.570 0.208 0.000 2.710 166 I HA 0.230 4.400 4.170 0.000 0.000 0.286 166 I C 0.426 176.674 176.117 0.219 0.000 1.181 166 I CA 0.210 61.640 61.300 0.217 0.000 1.430 166 I CB 0.274 38.426 38.000 0.254 0.000 1.367 166 I HN 0.224 nan 8.210 nan 0.000 0.577 167 S N 5.754 121.602 115.700 0.247 0.000 2.570 167 S HA 0.434 4.904 4.470 0.000 0.000 0.270 167 S C -0.740 173.834 174.600 -0.043 0.000 1.149 167 S CA -1.189 57.116 58.200 0.176 0.000 0.837 167 S CB 1.024 64.258 63.200 0.058 0.000 1.124 167 S HN 0.587 nan 8.310 nan 0.000 0.465 168 K N 1.483 121.692 120.400 -0.319 0.000 2.336 168 K HA 0.218 4.538 4.320 0.000 0.000 0.290 168 K C 1.181 177.591 176.600 -0.318 0.000 1.067 168 K CA 0.468 56.313 56.287 -0.736 0.000 0.962 168 K CB 0.019 32.150 32.500 -0.616 0.000 1.008 168 K HN 0.811 nan 8.250 nan 0.000 0.467 169 T N 0.492 114.892 114.554 -0.257 0.000 3.065 169 T HA 0.035 4.385 4.350 0.000 0.000 0.252 169 T C 0.548 175.184 174.700 -0.107 0.000 1.099 169 T CA -0.103 61.921 62.100 -0.126 0.000 1.063 169 T CB 0.066 68.890 68.868 -0.072 0.000 0.948 169 T HN 0.410 nan 8.240 nan 0.000 0.506 170 N N -0.237 118.380 118.700 -0.139 0.000 2.229 170 N HA 0.563 5.303 4.740 0.000 0.000 0.298 170 N C 0.871 176.319 175.510 -0.103 0.000 1.114 170 N CA 0.076 53.070 53.050 -0.093 0.000 0.776 170 N CB 2.204 40.653 38.487 -0.063 0.000 1.501 170 N HN 0.074 nan 8.380 nan 0.000 0.474 171 A N 1.649 124.428 122.820 -0.068 0.000 1.930 171 A HA 0.004 4.324 4.320 0.000 0.000 0.217 171 A C 1.128 178.689 177.584 -0.039 0.000 1.175 171 A CA 1.569 53.572 52.037 -0.057 0.000 0.627 171 A CB -0.012 18.962 19.000 -0.044 0.000 0.815 171 A HN 0.598 nan 8.150 nan 0.000 0.443 172 S N -1.385 114.299 115.700 -0.026 0.000 2.893 172 S HA 0.135 4.605 4.470 0.000 0.000 0.258 172 S C 0.359 174.965 174.600 0.010 0.000 1.034 172 S CA 0.191 58.390 58.200 -0.002 0.000 1.167 172 S CB 0.352 63.555 63.200 0.004 0.000 1.137 172 S HN 0.756 nan 8.310 nan 0.000 0.650 173 T N -0.228 114.327 114.554 0.001 0.000 2.934 173 T HA 0.602 4.952 4.350 0.000 0.000 0.283 173 T C 1.236 175.959 174.700 0.039 0.000 1.005 173 T CA -0.768 61.342 62.100 0.017 0.000 1.041 173 T CB 0.786 69.660 68.868 0.010 0.000 1.042 173 T HN 0.018 nan 8.240 nan 0.000 0.505 174 L N 0.676 121.930 121.223 0.052 0.000 2.141 174 L HA 0.011 4.351 4.340 0.000 0.000 0.209 174 L C 2.072 179.004 176.870 0.104 0.000 1.094 174 L CA 1.287 56.174 54.840 0.079 0.000 0.763 174 L CB -0.412 41.683 42.059 0.061 0.000 0.908 174 L HN 0.820 nan 8.230 nan 0.000 0.437 175 D N -1.873 118.576 120.400 0.081 0.000 2.336 175 D HA -0.100 4.540 4.640 0.000 0.000 0.228 175 D C 1.675 178.038 176.300 0.106 0.000 1.120 175 D CA 0.381 54.443 54.000 0.102 0.000 0.839 175 D CB -0.024 40.824 40.800 0.079 0.000 0.932 175 D HN 0.033 nan 8.370 nan 0.000 0.509 176 T N -0.269 114.317 114.554 0.053 0.000 2.737 176 T HA -0.159 4.191 4.350 0.000 0.000 0.269 176 T C 0.317 174.927 174.700 -0.150 0.000 1.040 176 T CA 0.635 62.681 62.100 -0.092 0.000 1.142 176 T CB -0.541 68.190 68.868 -0.228 0.000 0.861 176 T HN 0.096 nan 8.240 nan 0.000 0.456 177 F N 2.863 122.880 119.950 0.111 0.000 2.468 177 F HA 0.411 4.938 4.527 0.000 0.000 0.356 177 F C 0.725 176.666 175.800 0.234 0.000 1.167 177 F CA -0.127 57.960 58.000 0.146 0.000 1.135 177 F CB 0.293 39.380 39.000 0.145 0.000 1.197 177 F HN -0.004 nan 8.300 nan 0.000 0.569 178 K N 1.858 122.395 120.400 0.229 0.000 2.466 178 K HA 0.909 5.229 4.320 0.000 0.000 0.260 178 K C -1.116 175.471 176.600 -0.021 0.000 1.011 178 K CA -1.410 54.936 56.287 0.097 0.000 0.871 178 K CB 2.377 34.904 32.500 0.045 0.000 1.404 178 K HN 0.343 nan 8.250 nan 0.000 0.450 179 A N 1.939 124.643 122.820 -0.194 0.000 3.007 179 A HA 0.297 4.617 4.320 0.000 0.000 0.314 179 A C -2.190 175.270 177.584 -0.206 0.000 1.153 179 A CA -1.113 50.835 52.037 -0.149 0.000 0.780 179 A CB 0.355 19.289 19.000 -0.110 0.000 1.258 179 A HN 0.438 nan 8.150 nan 0.000 0.460 180 P HA -0.211 nan 4.420 nan 0.000 0.217 180 P C 0.797 178.017 177.300 -0.134 0.000 1.151 180 P CA 1.493 64.521 63.100 -0.120 0.000 0.849 180 P CB 0.423 32.078 31.700 -0.075 0.000 0.787 181 E N -0.609 119.500 120.200 -0.152 0.000 2.385 181 E HA -0.039 4.311 4.350 0.000 0.000 0.194 181 E C 1.244 177.692 176.600 -0.252 0.000 1.013 181 E CA 0.713 57.011 56.400 -0.169 0.000 0.866 181 E CB 0.140 29.752 29.700 -0.147 0.000 0.832 181 E HN 0.412 nan 8.360 nan 0.000 0.500 182 E N -0.602 119.396 120.200 -0.336 0.000 2.541 182 E HA 0.255 4.605 4.350 0.000 0.000 0.219 182 E C 0.827 177.260 176.600 -0.277 0.000 0.922 182 E CA 0.459 56.588 56.400 -0.452 0.000 1.095 182 E CB 0.974 30.046 29.700 -1.046 0.000 1.112 182 E HN 0.183 nan 8.360 nan 0.000 0.516 183 G N 0.445 109.075 108.800 -0.282 0.000 2.569 183 G HA2 -0.301 3.659 3.960 0.000 0.000 0.259 183 G HA3 -0.301 3.659 3.960 0.000 0.000 0.259 183 G C -0.785 173.893 174.900 -0.370 0.000 1.263 183 G CA -0.072 44.829 45.100 -0.331 0.000 0.928 183 G HN 0.124 nan 8.290 nan 0.000 0.572 184 Y N -0.672 119.673 120.300 0.075 0.000 2.509 184 Y HA 0.644 5.194 4.550 0.000 0.000 0.341 184 Y C 1.586 177.566 175.900 0.133 0.000 1.038 184 Y CA -0.851 57.314 58.100 0.109 0.000 1.089 184 Y CB 1.487 40.001 38.460 0.089 0.000 1.241 184 Y HN 0.386 nan 8.280 nan 0.000 0.468 185 L N 1.146 122.573 121.223 0.340 0.000 2.156 185 L HA 0.147 4.487 4.340 0.000 0.000 0.208 185 L C 0.988 178.084 176.870 0.377 0.000 1.095 185 L CA 1.154 56.187 54.840 0.322 0.000 0.770 185 L CB -0.272 41.975 42.059 0.314 0.000 0.914 185 L HN 0.840 nan 8.230 nan 0.000 0.439 186 G N -1.094 107.865 108.800 0.265 0.000 2.608 186 G HA2 0.519 4.479 3.960 0.000 0.000 0.291 186 G HA3 0.519 4.479 3.960 0.000 0.000 0.291 186 G C -1.708 173.177 174.900 -0.025 0.000 1.425 186 G CA -0.081 45.050 45.100 0.052 0.000 0.787 186 G HN -0.156 nan 8.290 nan 0.000 0.484 187 V N -2.275 117.603 119.914 -0.060 0.000 2.962 187 V HA 0.817 4.937 4.120 0.000 0.000 0.313 187 V C -0.587 175.499 176.094 -0.013 0.000 1.099 187 V CA -1.197 61.067 62.300 -0.060 0.000 0.971 187 V CB 1.927 33.725 31.823 -0.041 0.000 1.028 187 V HN 0.747 nan 8.190 nan 0.000 0.430 188 I N 4.356 124.916 120.570 -0.017 0.000 2.405 188 I HA 0.506 4.676 4.170 0.000 0.000 0.280 188 I C -1.036 175.125 176.117 0.073 0.000 1.027 188 I CA -0.241 61.076 61.300 0.028 0.000 1.161 188 I CB 1.194 39.194 38.000 -0.001 0.000 1.300 188 I HN 0.384 nan 8.210 nan 0.000 0.463 189 I N 4.511 125.183 120.570 0.169 0.000 2.436 189 I HA 0.364 4.534 4.170 0.000 0.000 0.289 189 I C 0.995 177.219 176.117 0.179 0.000 1.010 189 I CA -0.569 60.810 61.300 0.132 0.000 1.098 189 I CB 1.328 39.354 38.000 0.043 0.000 1.266 189 I HN 0.803 nan 8.210 nan 0.000 0.434 190 G N 5.048 113.907 108.800 0.099 0.000 2.323 190 G HA2 -0.282 3.678 3.960 0.000 0.000 0.292 190 G HA3 -0.282 3.678 3.960 0.000 0.000 0.292 190 G C 0.515 175.467 174.900 0.087 0.000 1.040 190 G CA 0.790 45.941 45.100 0.085 0.000 0.942 190 G HN 0.916 nan 8.290 nan 0.000 0.506 191 D N -1.760 118.696 120.400 0.094 0.000 2.837 191 D HA -0.163 4.477 4.640 0.000 0.000 0.230 191 D C 0.429 176.761 176.300 0.054 0.000 1.152 191 D CA 2.125 56.193 54.000 0.113 0.000 0.736 191 D CB -0.806 40.061 40.800 0.112 0.000 1.084 191 D HN 0.903 nan 8.370 nan 0.000 0.429 192 K N -0.130 120.286 120.400 0.028 0.000 2.464 192 K HA 0.544 4.864 4.320 0.000 0.000 0.253 192 K C -0.212 176.267 176.600 -0.202 0.000 0.933 192 K CA -0.883 55.329 56.287 -0.124 0.000 0.801 192 K CB 1.713 34.091 32.500 -0.203 0.000 1.271 192 K HN 0.005 nan 8.250 nan 0.000 0.430 193 I N 2.843 123.221 120.570 -0.320 0.000 2.331 193 I HA 0.237 4.407 4.170 0.000 0.000 0.292 193 I C -0.932 174.898 176.117 -0.478 0.000 0.998 193 I CA -0.606 60.500 61.300 -0.322 0.000 1.267 193 I CB 0.512 38.338 38.000 -0.291 0.000 1.386 193 I HN 0.460 nan 8.210 nan 0.000 0.476 194 Y N 5.867 126.038 120.300 -0.216 0.000 2.555 194 Y HA 0.367 4.917 4.550 0.000 0.000 0.326 194 Y C -0.544 175.264 175.900 -0.153 0.000 0.984 194 Y CA -0.640 57.386 58.100 -0.122 0.000 1.298 194 Y CB 0.572 38.998 38.460 -0.058 0.000 1.094 194 Y HN 0.379 nan 8.280 nan 0.000 0.500 195 Y N 2.501 122.877 120.300 0.127 0.000 2.335 195 Y HA 0.113 4.663 4.550 0.000 0.000 0.331 195 Y C 1.207 177.175 175.900 0.114 0.000 1.094 195 Y CA 0.408 58.571 58.100 0.105 0.000 1.253 195 Y CB 1.076 39.574 38.460 0.064 0.000 1.203 195 Y HN 0.643 nan 8.280 nan 0.000 0.508 196 Q N 0.856 120.830 119.800 0.289 0.000 2.471 196 Q HA 0.106 4.446 4.340 0.000 0.000 0.259 196 Q C -0.047 176.050 176.000 0.161 0.000 0.850 196 Q CA 0.423 56.341 55.803 0.192 0.000 0.981 196 Q CB 1.132 29.962 28.738 0.153 0.000 1.180 196 Q HN 0.760 nan 8.270 nan 0.000 0.571 197 T N -1.197 113.466 114.554 0.183 0.000 2.906 197 T HA 0.683 5.033 4.350 0.000 0.000 0.295 197 T C -0.707 174.074 174.700 0.134 0.000 1.075 197 T CA -0.922 61.261 62.100 0.139 0.000 1.005 197 T CB 2.549 71.491 68.868 0.122 0.000 1.136 197 T HN -0.066 nan 8.240 nan 0.000 0.498 198 R N 0.478 121.040 120.500 0.104 0.000 2.670 198 R HA 0.542 4.882 4.340 0.000 0.000 0.289 198 R C -1.004 175.370 176.300 0.124 0.000 0.965 198 R CA -1.111 55.038 56.100 0.082 0.000 0.899 198 R CB 1.880 32.211 30.300 0.052 0.000 1.173 198 R HN 0.591 nan 8.270 nan 0.000 0.456 199 L N 2.466 123.754 121.223 0.107 0.000 2.500 199 L HA 0.045 4.385 4.340 0.000 0.000 0.272 199 L C 0.020 176.991 176.870 0.169 0.000 1.149 199 L CA 0.624 55.552 54.840 0.146 0.000 0.897 199 L CB 0.229 42.277 42.059 -0.019 0.000 1.178 199 L HN 0.509 nan 8.230 nan 0.000 0.473 200 D N 4.435 124.952 120.400 0.195 0.000 3.168 200 D HA 0.205 4.845 4.640 0.000 0.000 0.255 200 D C -0.562 175.816 176.300 0.130 0.000 1.314 200 D CA 0.088 54.175 54.000 0.144 0.000 0.900 200 D CB -0.018 40.857 40.800 0.125 0.000 1.072 200 D HN 0.343 nan 8.370 nan 0.000 0.487 201 K N -0.641 119.833 120.400 0.123 0.000 2.466 201 K HA 0.391 4.711 4.320 0.000 0.000 0.260 201 K C -0.758 175.840 176.600 -0.002 0.000 1.011 201 K CA -1.031 55.290 56.287 0.057 0.000 0.871 201 K CB 1.760 34.295 32.500 0.059 0.000 1.404 201 K HN -0.214 nan 8.250 nan 0.000 0.450 202 V N 2.778 122.569 119.914 -0.206 0.000 2.508 202 V HA 0.164 4.284 4.120 0.000 0.000 0.281 202 V C -0.114 175.874 176.094 -0.176 0.000 1.041 202 V CA 0.011 62.078 62.300 -0.388 0.000 1.016 202 V CB -0.356 30.948 31.823 -0.865 0.000 0.984 202 V HN 0.899 nan 8.190 nan 0.000 0.478 203 H N 0.842 119.861 119.070 -0.086 0.000 3.008 203 H HA 0.655 5.211 4.556 0.000 0.000 0.354 203 H C 0.592 175.923 175.328 0.004 0.000 1.252 203 H CA -0.147 55.899 56.048 -0.003 0.000 1.117 203 H CB 1.044 30.794 29.762 -0.018 0.000 1.857 203 H HN 0.695 nan 8.280 nan 0.000 0.547 204 T N -1.912 112.754 114.554 0.186 0.000 13.082 204 T HA -0.408 3.942 4.350 0.000 0.000 0.408 204 T C 1.599 176.314 174.700 0.025 0.000 1.453 204 T CA 2.854 65.023 62.100 0.115 0.000 2.302 204 T CB -2.425 66.555 68.868 0.188 0.000 2.735 204 T HN 0.828 nan 8.240 nan 0.000 0.568 205 T N 1.944 116.492 114.554 -0.009 0.000 2.788 205 T HA -0.011 4.339 4.350 0.000 0.000 0.268 205 T C 2.109 176.769 174.700 -0.066 0.000 1.044 205 T CA 1.770 63.848 62.100 -0.037 0.000 1.139 205 T CB -0.344 68.500 68.868 -0.039 0.000 0.867 205 T HN 0.611 nan 8.240 nan 0.000 0.454 206 R N 0.953 121.381 120.500 -0.121 0.000 2.310 206 R HA 0.230 4.571 4.340 0.000 0.000 0.202 206 R C 1.103 177.364 176.300 -0.065 0.000 0.933 206 R CA -0.130 55.896 56.100 -0.123 0.000 1.054 206 R CB 0.147 30.327 30.300 -0.200 0.000 0.985 206 R HN 0.129 nan 8.270 nan 0.000 0.489 207 S N 0.401 116.104 115.700 0.005 0.000 2.576 207 S HA 0.078 4.549 4.470 0.000 0.000 0.276 207 S C 1.278 175.852 174.600 -0.044 0.000 1.339 207 S CA -0.627 57.657 58.200 0.138 0.000 1.039 207 S CB 1.353 64.688 63.200 0.223 0.000 0.902 207 S HN 0.151 nan 8.310 nan 0.000 0.516 208 V N 2.543 122.309 119.914 -0.246 0.000 3.647 208 V HA 0.449 4.569 4.120 0.000 0.000 0.279 208 V C -0.088 175.701 176.094 -0.508 0.000 1.314 208 V CA -0.039 62.029 62.300 -0.386 0.000 1.125 208 V CB -1.066 30.517 31.823 -0.399 0.000 0.907 208 V HN 0.637 nan 8.190 nan 0.000 0.434 209 F N 2.246 122.050 119.950 -0.244 0.000 2.444 209 F HA 0.646 5.174 4.527 0.000 0.000 0.360 209 F C 0.228 175.903 175.800 -0.208 0.000 1.106 209 F CA -0.723 57.100 58.000 -0.296 0.000 1.170 209 F CB 0.560 39.286 39.000 -0.457 0.000 1.113 209 F HN 0.038 nan 8.300 nan 0.000 0.521 210 D N 2.881 123.278 120.400 -0.004 0.000 2.549 210 D HA 0.347 4.987 4.640 0.000 0.000 0.251 210 D C -0.205 176.090 176.300 -0.009 0.000 1.153 210 D CA -0.429 53.560 54.000 -0.018 0.000 0.861 210 D CB 1.718 42.504 40.800 -0.024 0.000 1.207 210 D HN 0.297 nan 8.370 nan 0.000 0.543 211 V N 1.542 121.451 119.914 -0.009 0.000 3.006 211 V HA 0.255 4.375 4.120 0.000 0.000 0.357 211 V C 1.250 177.367 176.094 0.038 0.000 1.377 211 V CA -0.207 62.103 62.300 0.017 0.000 1.198 211 V CB -0.010 31.831 31.823 0.028 0.000 1.216 211 V HN 0.414 nan 8.190 nan 0.000 0.520 212 T N 1.319 115.888 114.554 0.025 0.000 2.867 212 T HA -0.052 4.298 4.350 0.000 0.000 0.268 212 T C 1.126 175.841 174.700 0.025 0.000 1.057 212 T CA 1.857 63.973 62.100 0.027 0.000 1.136 212 T CB -0.288 68.590 68.868 0.016 0.000 0.874 212 T HN 0.569 nan 8.240 nan 0.000 0.466 213 N N 1.500 120.213 118.700 0.022 0.000 2.546 213 N HA 0.302 5.042 4.740 0.000 0.000 0.286 213 N C -1.188 174.336 175.510 0.025 0.000 1.259 213 N CA -0.002 53.060 53.050 0.020 0.000 0.939 213 N CB 0.885 39.380 38.487 0.015 0.000 1.243 213 N HN 0.174 nan 8.380 nan 0.000 0.511 214 V N 0.404 120.338 119.914 0.033 0.000 2.531 214 V HA 0.274 4.394 4.120 0.000 0.000 0.301 214 V C 0.120 176.239 176.094 0.043 0.000 1.034 214 V CA -0.613 61.710 62.300 0.039 0.000 0.865 214 V CB 2.493 34.344 31.823 0.046 0.000 0.995 214 V HN 0.017 nan 8.190 nan 0.000 0.424 215 D N 2.180 122.601 120.400 0.035 0.000 2.379 215 D HA 0.146 4.786 4.640 0.000 0.000 0.218 215 D C 0.571 176.890 176.300 0.032 0.000 1.006 215 D CA 0.575 54.593 54.000 0.031 0.000 0.893 215 D CB 0.613 41.427 40.800 0.023 0.000 1.019 215 D HN 0.357 nan 8.370 nan 0.000 0.503 216 K N 0.713 121.134 120.400 0.035 0.000 2.507 216 K HA 0.425 4.745 4.320 0.000 0.000 0.252 216 K C -1.346 175.280 176.600 0.043 0.000 0.943 216 K CA -0.319 55.989 56.287 0.035 0.000 0.808 216 K CB 1.274 33.792 32.500 0.029 0.000 1.142 216 K HN -0.173 nan 8.250 nan 0.000 0.426 217 L N 5.385 126.639 121.223 0.052 0.000 2.357 217 L HA 0.529 4.870 4.340 0.000 0.000 0.273 217 L C -1.822 175.077 176.870 0.049 0.000 1.080 217 L CA -2.200 52.675 54.840 0.060 0.000 0.803 217 L CB 1.026 43.141 42.059 0.093 0.000 1.174 217 L HN 0.566 nan 8.230 nan 0.000 0.443 218 P HA 0.035 nan 4.420 nan 0.000 0.264 218 P C -0.765 176.565 177.300 0.049 0.000 1.193 218 P CA -0.173 62.955 63.100 0.046 0.000 0.763 218 P CB 0.573 32.300 31.700 0.046 0.000 0.810 219 A N 3.435 126.284 122.820 0.049 0.000 2.454 219 A HA 0.397 4.717 4.320 0.000 0.000 0.260 219 A C -0.199 177.417 177.584 0.053 0.000 1.106 219 A CA 0.013 52.078 52.037 0.048 0.000 0.780 219 A CB -0.052 18.976 19.000 0.047 0.000 1.044 219 A HN 0.388 nan 8.150 nan 0.000 0.498 220 V N 4.177 124.122 119.914 0.052 0.000 2.577 220 V HA 0.321 4.441 4.120 0.000 0.000 0.303 220 V C -0.917 175.207 176.094 0.050 0.000 1.042 220 V CA -0.862 61.474 62.300 0.060 0.000 0.872 220 V CB 1.865 33.732 31.823 0.073 0.000 0.998 220 V HN 0.925 nan 8.190 nan 0.000 0.423 221 D N 3.507 123.935 120.400 0.046 0.000 2.268 221 D HA 0.632 5.272 4.640 0.000 0.000 0.249 221 D C -0.412 175.912 176.300 0.040 0.000 1.008 221 D CA -0.186 53.831 54.000 0.030 0.000 0.939 221 D CB 2.381 43.187 40.800 0.010 0.000 1.170 221 D HN 0.353 nan 8.370 nan 0.000 0.468 222 I N 1.739 122.329 120.570 0.033 0.000 2.382 222 I HA 0.338 4.508 4.170 0.000 0.000 0.286 222 I C -0.288 175.856 176.117 0.044 0.000 1.002 222 I CA -0.559 60.771 61.300 0.051 0.000 1.135 222 I CB 1.231 39.268 38.000 0.060 0.000 1.288 222 I HN 0.055 nan 8.210 nan 0.000 0.448 223 I N 6.139 126.737 120.570 0.046 0.000 2.354 223 I HA 0.264 4.434 4.170 0.000 0.000 0.292 223 I C -0.561 175.652 176.117 0.160 0.000 0.989 223 I CA -0.792 60.525 61.300 0.028 0.000 1.188 223 I CB 1.387 39.235 38.000 -0.252 0.000 1.342 223 I HN 0.432 nan 8.210 nan 0.000 0.457 224 Y N 4.449 124.796 120.300 0.079 0.000 2.336 224 Y HA 0.479 5.029 4.550 0.000 0.000 0.331 224 Y C 0.743 176.786 175.900 0.237 0.000 1.211 224 Y CA -0.101 58.070 58.100 0.118 0.000 1.346 224 Y CB 1.390 39.935 38.460 0.142 0.000 1.271 224 Y HN 0.552 nan 8.280 nan 0.000 0.538 225 G N 5.079 113.718 108.800 -0.267 0.000 2.368 225 G HA2 0.504 4.464 3.960 0.000 0.000 0.320 225 G HA3 0.504 4.464 3.960 0.000 0.000 0.320 225 G C -1.958 172.971 174.900 0.048 0.000 1.158 225 G CA -0.376 44.674 45.100 -0.083 0.000 0.912 225 G HN 0.747 nan 8.290 nan 0.000 0.456 226 Y N -1.280 119.047 120.300 0.045 0.000 2.788 226 Y HA 0.541 5.091 4.550 0.000 0.000 0.335 226 Y C -0.245 175.696 175.900 0.069 0.000 1.287 226 Y CA -1.598 56.544 58.100 0.071 0.000 1.068 226 Y CB 0.715 39.279 38.460 0.173 0.000 1.340 226 Y HN 0.433 nan 8.280 nan 0.000 0.449 227 Q N 1.626 121.553 119.800 0.212 0.000 2.311 227 Q HA 0.131 4.471 4.340 0.000 0.000 0.272 227 Q C -0.752 175.296 176.000 0.080 0.000 1.012 227 Q CA 0.960 56.825 55.803 0.103 0.000 0.891 227 Q CB 0.135 28.945 28.738 0.119 0.000 1.201 227 Q HN 0.721 nan 8.270 nan 0.000 0.391 228 D N 1.283 121.673 120.400 -0.016 0.000 2.945 228 D HA -0.140 4.500 4.640 0.000 0.000 0.225 228 D C -0.774 175.434 176.300 -0.153 0.000 1.158 228 D CA 1.051 55.035 54.000 -0.027 0.000 0.805 228 D CB -0.924 39.913 40.800 0.063 0.000 1.098 228 D HN 0.734 nan 8.370 nan 0.000 0.426 229 D N 0.518 120.666 120.400 -0.420 0.000 2.401 229 D HA 0.169 4.809 4.640 0.000 0.000 0.254 229 D C -2.130 173.975 176.300 -0.325 0.000 1.192 229 D CA -1.033 52.543 54.000 -0.707 0.000 0.885 229 D CB 0.549 40.819 40.800 -0.882 0.000 1.147 229 D HN 0.084 nan 8.370 nan 0.000 0.478 230 P HA 0.019 nan 4.420 nan 0.000 0.269 230 P C 0.331 177.462 177.300 -0.281 0.000 1.209 230 P CA -0.112 62.704 63.100 -0.473 0.000 0.776 230 P CB 1.126 32.116 31.700 -1.183 0.000 0.876 231 E N 1.863 121.965 120.200 -0.162 0.000 2.318 231 E HA -0.133 4.217 4.350 0.000 0.000 0.193 231 E C 1.265 177.956 176.600 0.151 0.000 0.998 231 E CA 0.347 56.780 56.400 0.054 0.000 0.859 231 E CB -0.254 29.451 29.700 0.008 0.000 0.812 231 E HN 0.531 nan 8.360 nan 0.000 0.492 232 Y N -1.111 119.271 120.300 0.137 0.000 2.574 232 Y HA -0.010 4.540 4.550 0.000 0.000 0.294 232 Y C 1.824 177.785 175.900 0.101 0.000 1.142 232 Y CA 0.306 58.471 58.100 0.109 0.000 1.314 232 Y CB -0.369 38.135 38.460 0.074 0.000 0.991 232 Y HN 0.004 nan 8.280 nan 0.000 0.555 233 M N -0.412 119.207 119.600 0.033 0.000 2.175 233 M HA -0.128 4.352 4.480 0.000 0.000 0.264 233 M C 1.472 177.738 176.300 -0.057 0.000 1.063 233 M CA 1.408 56.692 55.300 -0.026 0.000 1.119 233 M CB -1.238 31.236 32.600 -0.210 0.000 1.377 233 M HN 0.436 nan 8.290 nan 0.000 0.415 234 Y N 0.806 121.126 120.300 0.033 0.000 2.314 234 Y HA -0.167 4.383 4.550 0.000 0.000 0.293 234 Y C 2.205 178.142 175.900 0.061 0.000 1.129 234 Y CA 0.891 59.011 58.100 0.033 0.000 1.201 234 Y CB -0.592 37.862 38.460 -0.010 0.000 0.999 234 Y HN 0.278 nan 8.280 nan 0.000 0.541 235 D N -0.123 120.418 120.400 0.236 0.000 2.178 235 D HA -0.134 4.506 4.640 0.000 0.000 0.202 235 D C 2.225 178.626 176.300 0.168 0.000 0.974 235 D CA 1.285 55.391 54.000 0.178 0.000 0.841 235 D CB -0.389 40.517 40.800 0.177 0.000 0.953 235 D HN 0.350 nan 8.370 nan 0.000 0.478 236 A N 0.443 123.373 122.820 0.184 0.000 1.969 236 A HA -0.103 4.217 4.320 0.000 0.000 0.218 236 A C 2.425 180.155 177.584 0.242 0.000 1.169 236 A CA 1.437 53.603 52.037 0.215 0.000 0.635 236 A CB -0.319 18.780 19.000 0.164 0.000 0.810 236 A HN 0.130 nan 8.150 nan 0.000 0.445 237 S N -0.197 115.591 115.700 0.147 0.000 2.371 237 S HA -0.032 4.438 4.470 0.000 0.000 0.224 237 S C 1.777 176.463 174.600 0.144 0.000 1.029 237 S CA 1.275 59.550 58.200 0.125 0.000 0.978 237 S CB -0.410 62.836 63.200 0.077 0.000 0.833 237 S HN 0.555 nan 8.310 nan 0.000 0.466 238 I N 1.540 122.190 120.570 0.133 0.000 2.252 238 I HA -0.171 3.999 4.170 0.000 0.000 0.245 238 I C 2.499 178.662 176.117 0.078 0.000 1.102 238 I CA 1.105 62.465 61.300 0.100 0.000 1.385 238 I CB -0.263 37.791 38.000 0.089 0.000 1.064 238 I HN 0.222 nan 8.210 nan 0.000 0.414 239 K N 0.684 121.131 120.400 0.080 0.000 2.057 239 K HA -0.213 4.107 4.320 0.000 0.000 0.207 239 K C 1.717 178.250 176.600 -0.111 0.000 1.049 239 K CA 1.718 57.992 56.287 -0.022 0.000 0.931 239 K CB -0.097 32.375 32.500 -0.048 0.000 0.714 239 K HN 0.394 nan 8.250 nan 0.000 0.440 240 H N -1.106 117.985 119.070 0.035 0.000 2.539 240 H HA 0.194 4.750 4.556 0.000 0.000 0.267 240 H C 0.499 175.845 175.328 0.030 0.000 0.982 240 H CA 0.642 56.708 56.048 0.030 0.000 1.146 240 H CB 0.599 30.378 29.762 0.029 0.000 1.382 240 H HN 0.491 nan 8.280 nan 0.000 0.577 241 G N 1.354 110.217 108.800 0.106 0.000 2.333 241 G HA2 -0.259 3.701 3.960 0.000 0.000 0.296 241 G HA3 -0.259 3.701 3.960 0.000 0.000 0.296 241 G C 0.338 175.286 174.900 0.081 0.000 1.059 241 G CA 0.263 45.408 45.100 0.076 0.000 1.050 241 G HN 0.497 nan 8.290 nan 0.000 0.508 242 V N -2.654 117.313 119.914 0.090 0.000 2.881 242 V HA 0.632 4.752 4.120 0.000 0.000 0.303 242 V C 1.308 177.443 176.094 0.068 0.000 1.070 242 V CA -0.217 62.129 62.300 0.076 0.000 1.074 242 V CB 1.465 33.332 31.823 0.074 0.000 1.012 242 V HN 0.126 nan 8.190 nan 0.000 0.482 243 K N 2.381 122.819 120.400 0.064 0.000 2.323 243 K HA 0.321 4.641 4.320 0.000 0.000 0.197 243 K C 0.657 177.298 176.600 0.069 0.000 1.043 243 K CA 1.023 57.347 56.287 0.062 0.000 0.997 243 K CB 0.563 33.098 32.500 0.058 0.000 0.807 243 K HN 0.999 nan 8.250 nan 0.000 0.497 244 G N 0.454 109.298 108.800 0.073 0.000 2.690 244 G HA2 0.674 4.634 3.960 0.000 0.000 0.293 244 G HA3 0.674 4.634 3.960 0.000 0.000 0.293 244 G C -1.355 173.594 174.900 0.082 0.000 1.399 244 G CA -0.592 44.557 45.100 0.081 0.000 0.890 244 G HN -0.008 nan 8.290 nan 0.000 0.485 245 I N 0.857 121.480 120.570 0.088 0.000 2.534 245 I HA 0.310 4.480 4.170 0.000 0.000 0.288 245 I C -0.697 175.484 176.117 0.106 0.000 1.077 245 I CA -0.972 60.386 61.300 0.097 0.000 1.051 245 I CB 2.515 40.589 38.000 0.124 0.000 1.234 245 I HN 0.140 nan 8.210 nan 0.000 0.425 246 V N 6.353 126.331 119.914 0.106 0.000 2.370 246 V HA 0.207 4.327 4.120 0.000 0.000 0.279 246 V C -0.822 175.362 176.094 0.150 0.000 1.029 246 V CA -0.618 61.748 62.300 0.110 0.000 0.870 246 V CB 1.366 33.247 31.823 0.098 0.000 0.984 246 V HN 0.489 nan 8.190 nan 0.000 0.451 247 Y N 5.030 125.343 120.300 0.022 0.000 2.454 247 Y HA 0.606 5.156 4.550 0.000 0.000 0.345 247 Y C 0.581 176.473 175.900 -0.014 0.000 0.970 247 Y CA -1.252 56.863 58.100 0.025 0.000 1.204 247 Y CB 0.886 39.382 38.460 0.060 0.000 1.122 247 Y HN 0.686 nan 8.280 nan 0.000 0.514 248 A N 6.048 128.631 122.820 -0.396 0.000 2.981 248 A HA 0.430 4.750 4.320 0.000 0.000 0.280 248 A C 0.895 177.909 177.584 -0.950 0.000 1.743 248 A CA 0.256 52.000 52.037 -0.489 0.000 1.430 248 A CB -1.266 17.588 19.000 -0.244 0.000 1.085 248 A HN 0.994 nan 8.150 nan 0.000 0.597 249 G N 1.231 109.406 108.800 -1.040 0.000 2.569 249 G HA2 0.437 4.397 3.960 0.000 0.000 0.249 249 G HA3 0.437 4.397 3.960 0.000 0.000 0.249 249 G C 0.189 174.818 174.900 -0.452 0.000 1.216 249 G CA -0.721 43.781 45.100 -0.997 0.000 0.845 249 G HN 0.638 nan 8.290 nan 0.000 0.568 250 M N 1.956 121.409 119.600 -0.245 0.000 2.217 250 M HA 0.331 4.811 4.480 0.000 0.000 0.352 250 M C 1.345 177.601 176.300 -0.072 0.000 1.376 250 M CA 1.280 56.505 55.300 -0.125 0.000 1.107 250 M CB 0.489 33.069 32.600 -0.033 0.000 1.723 250 M HN 1.087 nan 8.290 nan 0.000 0.461 251 G N 2.752 111.511 108.800 -0.069 0.000 2.591 251 G HA2 -0.301 3.659 3.960 0.000 0.000 0.298 251 G HA3 -0.301 3.659 3.960 0.000 0.000 0.298 251 G C 0.221 175.095 174.900 -0.042 0.000 1.195 251 G CA 0.034 45.109 45.100 -0.040 0.000 0.989 251 G HN 1.054 nan 8.290 nan 0.000 0.551 252 A N 0.973 123.782 122.820 -0.018 0.000 3.033 252 A HA 0.624 4.944 4.320 0.000 0.000 0.250 252 A C 2.005 179.591 177.584 0.003 0.000 1.633 252 A CA 1.455 53.487 52.037 -0.008 0.000 1.290 252 A CB -1.370 17.632 19.000 0.004 0.000 1.048 252 A HN 2.828 nan 8.150 nan 0.000 0.648 253 G N -0.017 108.773 108.800 -0.016 0.000 2.179 253 G HA2 -0.241 3.719 3.960 0.000 0.000 0.257 253 G HA3 -0.241 3.719 3.960 0.000 0.000 0.257 253 G C 0.339 175.334 174.900 0.159 0.000 1.010 253 G CA 0.376 45.496 45.100 0.034 0.000 0.736 253 G HN 0.783 nan 8.290 nan 0.000 0.513 254 S N -0.512 115.251 115.700 0.104 0.000 2.549 254 S HA 0.475 4.945 4.470 0.000 0.000 0.283 254 S C 0.767 175.487 174.600 0.201 0.000 1.320 254 S CA 0.083 58.348 58.200 0.108 0.000 1.058 254 S CB 1.791 65.019 63.200 0.047 0.000 0.882 254 S HN 1.502 nan 8.310 nan 0.000 0.498 255 V N 1.280 121.243 119.914 0.082 0.000 2.612 255 V HA 0.780 4.900 4.120 0.000 0.000 0.301 255 V C 0.388 176.456 176.094 -0.044 0.000 1.046 255 V CA -1.001 61.279 62.300 -0.033 0.000 0.946 255 V CB 1.298 32.980 31.823 -0.234 0.000 1.003 255 V HN 0.882 nan 8.190 nan 0.000 0.459 256 S N 3.070 118.734 115.700 -0.061 0.000 2.661 256 S HA 0.398 4.868 4.470 0.000 0.000 0.265 256 S C 0.758 175.293 174.600 -0.107 0.000 1.225 256 S CA -0.382 57.778 58.200 -0.066 0.000 0.986 256 S CB 0.833 63.994 63.200 -0.066 0.000 1.008 256 S HN 0.773 nan 8.310 nan 0.000 0.565 257 K N 0.211 120.558 120.400 -0.088 0.000 2.211 257 K HA -0.005 4.316 4.320 0.000 0.000 0.203 257 K C 2.366 178.891 176.600 -0.125 0.000 1.050 257 K CA 1.021 57.250 56.287 -0.096 0.000 0.945 257 K CB -0.160 32.301 32.500 -0.066 0.000 0.732 257 K HN 0.515 nan 8.250 nan 0.000 0.451 258 R N -0.280 120.145 120.500 -0.124 0.000 2.093 258 R HA -0.014 4.326 4.340 0.000 0.000 0.224 258 R C 2.435 178.594 176.300 -0.235 0.000 1.101 258 R CA 1.086 57.103 56.100 -0.139 0.000 0.979 258 R CB -0.226 30.013 30.300 -0.101 0.000 0.877 258 R HN 0.229 nan 8.270 nan 0.000 0.441 259 G N 0.785 109.433 108.800 -0.252 0.000 2.421 259 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 259 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 259 G C 1.082 175.618 174.900 -0.606 0.000 1.143 259 G CA 0.527 45.364 45.100 -0.438 0.000 0.784 259 G HN 0.195 nan 8.290 nan 0.000 0.541 260 D N 1.286 121.456 120.400 -0.383 0.000 2.097 260 D HA -0.052 4.588 4.640 0.000 0.000 0.195 260 D C 2.783 178.892 176.300 -0.319 0.000 0.989 260 D CA 1.263 55.074 54.000 -0.316 0.000 0.827 260 D CB -0.273 40.408 40.800 -0.198 0.000 0.966 260 D HN 0.210 nan 8.370 nan 0.000 0.456 261 A N 0.330 122.981 122.820 -0.282 0.000 1.933 261 A HA -0.019 4.301 4.320 0.000 0.000 0.218 261 A C 2.359 179.760 177.584 -0.305 0.000 1.175 261 A CA 2.089 53.987 52.037 -0.231 0.000 0.628 261 A CB -1.009 17.895 19.000 -0.161 0.000 0.814 261 A HN 0.370 nan 8.150 nan 0.000 0.444 262 G N -0.270 108.203 108.800 -0.546 0.000 2.403 262 G HA2 -0.101 3.859 3.960 0.000 0.000 0.216 262 G HA3 -0.101 3.859 3.960 0.000 0.000 0.216 262 G C 1.500 176.007 174.900 -0.655 0.000 1.154 262 G CA 1.001 45.644 45.100 -0.762 0.000 0.784 262 G HN 0.475 nan 8.290 nan 0.000 0.538 263 I N 0.011 120.179 120.570 -0.670 0.000 2.286 263 I HA -0.073 4.097 4.170 0.000 0.000 0.245 263 I C 2.916 178.924 176.117 -0.183 0.000 1.104 263 I CA 0.453 61.554 61.300 -0.331 0.000 1.397 263 I CB -0.111 37.697 38.000 -0.319 0.000 1.072 263 I HN 0.008 nan 8.210 nan 0.000 0.417 264 R N 1.042 121.428 120.500 -0.191 0.000 2.091 264 R HA -0.200 4.140 4.340 0.000 0.000 0.238 264 R C 2.170 178.421 176.300 -0.082 0.000 1.136 264 R CA 1.300 57.330 56.100 -0.117 0.000 0.959 264 R CB -0.715 29.517 30.300 -0.114 0.000 0.856 264 R HN 0.375 nan 8.270 nan 0.000 0.437 265 K N 0.406 120.751 120.400 -0.092 0.000 2.097 265 K HA -0.046 4.274 4.320 0.000 0.000 0.205 265 K C 2.000 178.592 176.600 -0.013 0.000 1.050 265 K CA 1.224 57.484 56.287 -0.046 0.000 0.938 265 K CB -0.006 32.469 32.500 -0.041 0.000 0.718 265 K HN 0.133 nan 8.250 nan 0.000 0.442 266 A N 1.272 124.086 122.820 -0.009 0.000 1.898 266 A HA -0.154 4.166 4.320 0.000 0.000 0.216 266 A C 1.781 179.376 177.584 0.020 0.000 1.181 266 A CA 1.456 53.513 52.037 0.034 0.000 0.620 266 A CB -0.384 18.662 19.000 0.077 0.000 0.819 266 A HN 0.410 nan 8.150 nan 0.000 0.442 267 E N 0.368 120.566 120.200 -0.004 0.000 2.153 267 E HA -0.142 4.208 4.350 0.000 0.000 0.194 267 E C 2.227 178.827 176.600 -0.001 0.000 0.988 267 E CA 1.310 57.708 56.400 -0.003 0.000 0.811 267 E CB -0.165 29.523 29.700 -0.020 0.000 0.746 267 E HN 0.799 nan 8.360 nan 0.000 0.466 268 S N 0.566 116.262 115.700 -0.006 0.000 2.453 268 S HA -0.020 4.450 4.470 0.000 0.000 0.231 268 S C 1.578 176.182 174.600 0.006 0.000 1.005 268 S CA 0.586 58.784 58.200 -0.003 0.000 0.949 268 S CB 0.113 63.308 63.200 -0.009 0.000 0.774 268 S HN 0.006 nan 8.310 nan 0.000 0.510 269 K N 0.792 121.200 120.400 0.013 0.000 2.374 269 K HA 0.316 4.637 4.320 0.000 0.000 0.196 269 K C 1.286 177.901 176.600 0.025 0.000 1.023 269 K CA 0.565 56.864 56.287 0.020 0.000 1.103 269 K CB 0.060 32.576 32.500 0.027 0.000 0.848 269 K HN 0.574 nan 8.250 nan 0.000 0.528 270 G N 1.618 110.432 108.800 0.024 0.000 2.159 270 G HA2 -0.224 3.736 3.960 0.000 0.000 0.227 270 G HA3 -0.224 3.736 3.960 0.000 0.000 0.227 270 G C 0.112 175.034 174.900 0.037 0.000 0.986 270 G CA -0.311 44.806 45.100 0.028 0.000 0.651 270 G HN 0.264 nan 8.290 nan 0.000 0.523 271 I N 1.656 122.250 120.570 0.040 0.000 2.416 271 I HA 0.314 4.484 4.170 0.000 0.000 0.288 271 I C 0.811 176.956 176.117 0.047 0.000 1.051 271 I CA -0.777 60.553 61.300 0.050 0.000 1.375 271 I CB 1.469 39.506 38.000 0.061 0.000 1.407 271 I HN -0.132 nan 8.210 nan 0.000 0.516 272 V N 7.907 127.854 119.914 0.055 0.000 2.427 272 V HA 0.125 4.245 4.120 0.000 0.000 0.268 272 V C 0.291 176.413 176.094 0.047 0.000 1.046 272 V CA -0.362 61.968 62.300 0.051 0.000 0.970 272 V CB 1.052 32.918 31.823 0.072 0.000 1.001 272 V HN 0.398 nan 8.190 nan 0.000 0.476 273 V N 6.176 126.105 119.914 0.024 0.000 2.435 273 V HA 0.470 4.590 4.120 0.000 0.000 0.290 273 V C -0.067 176.011 176.094 -0.028 0.000 1.030 273 V CA -0.553 61.762 62.300 0.025 0.000 0.881 273 V CB 1.850 33.690 31.823 0.029 0.000 0.983 273 V HN 0.582 nan 8.190 nan 0.000 0.445 274 V N 5.562 125.451 119.914 -0.041 0.000 2.409 274 V HA 0.464 4.584 4.120 0.000 0.000 0.291 274 V C 0.141 176.205 176.094 -0.050 0.000 1.020 274 V CA -0.838 61.361 62.300 -0.169 0.000 0.848 274 V CB 1.757 33.338 31.823 -0.402 0.000 0.990 274 V HN 0.796 nan 8.190 nan 0.000 0.430 275 R N 2.706 123.184 120.500 -0.036 0.000 2.220 275 R HA 0.472 4.812 4.340 0.000 0.000 0.340 275 R C 0.252 176.552 176.300 -0.000 0.000 1.076 275 R CA 0.028 56.183 56.100 0.093 0.000 0.920 275 R CB 1.250 31.632 30.300 0.137 0.000 1.062 275 R HN 0.740 nan 8.270 nan 0.000 0.469 276 S N 1.223 116.909 115.700 -0.023 0.000 2.623 276 S HA 0.474 4.944 4.470 0.000 0.000 0.287 276 S C -0.405 174.120 174.600 -0.125 0.000 1.123 276 S CA -0.509 57.657 58.200 -0.056 0.000 1.016 276 S CB 1.494 64.675 63.200 -0.032 0.000 1.233 276 S HN 0.451 nan 8.310 nan 0.000 0.512 277 S N -0.899 114.731 115.700 -0.118 0.000 2.536 277 S HA 0.421 4.891 4.470 0.000 0.000 0.287 277 S C 0.396 174.902 174.600 -0.157 0.000 1.101 277 S CA -0.779 57.331 58.200 -0.151 0.000 0.950 277 S CB 1.149 64.300 63.200 -0.082 0.000 1.056 277 S HN 0.735 nan 8.310 nan 0.000 0.481 278 R N 1.804 122.167 120.500 -0.229 0.000 2.297 278 R HA 0.059 4.399 4.340 0.000 0.000 0.197 278 R C 1.498 177.762 176.300 -0.059 0.000 0.943 278 R CA 1.259 57.249 56.100 -0.184 0.000 1.038 278 R CB -1.044 28.984 30.300 -0.454 0.000 0.957 278 R HN 0.673 nan 8.270 nan 0.000 0.484 279 T N -2.693 111.822 114.554 -0.065 0.000 2.708 279 T HA 0.033 4.383 4.350 0.000 0.000 0.266 279 T C 1.762 176.453 174.700 -0.015 0.000 1.037 279 T CA 1.452 63.533 62.100 -0.032 0.000 1.146 279 T CB -0.239 68.609 68.868 -0.034 0.000 0.865 279 T HN 0.506 nan 8.240 nan 0.000 0.435 280 G N 0.324 109.114 108.800 -0.016 0.000 2.480 280 G HA2 0.031 3.991 3.960 0.000 0.000 0.193 280 G HA3 0.031 3.991 3.960 0.000 0.000 0.193 280 G C 0.318 175.211 174.900 -0.012 0.000 1.004 280 G CA 0.359 45.452 45.100 -0.011 0.000 0.696 280 G HN 1.591 nan 8.290 nan 0.000 0.478 281 S N -1.189 114.503 115.700 -0.014 0.000 2.661 281 S HA 0.930 5.400 4.470 0.000 0.000 0.268 281 S C 0.277 174.871 174.600 -0.011 0.000 1.162 281 S CA 0.647 58.839 58.200 -0.013 0.000 0.817 281 S CB 1.659 64.843 63.200 -0.027 0.000 1.141 281 S HN 2.481 nan 8.310 nan 0.000 0.477 282 G N -0.118 108.678 108.800 -0.007 0.000 2.661 282 G HA2 0.117 4.077 3.960 0.000 0.000 0.685 282 G HA3 0.117 4.077 3.960 0.000 0.000 0.685 282 G C -1.229 173.684 174.900 0.021 0.000 1.298 282 G CA -0.485 44.615 45.100 -0.001 0.000 0.855 282 G HN 1.080 nan 8.290 nan 0.000 0.560 283 I N 0.363 120.949 120.570 0.027 0.000 2.353 283 I HA 0.391 4.562 4.170 0.000 0.000 0.293 283 I C 0.802 176.944 176.117 0.043 0.000 0.992 283 I CA -0.682 60.648 61.300 0.051 0.000 1.268 283 I CB 1.244 39.280 38.000 0.060 0.000 1.387 283 I HN 0.356 nan 8.210 nan 0.000 0.478 284 V N 8.945 128.889 119.914 0.051 0.000 2.334 284 V HA 0.222 4.342 4.120 0.000 0.000 0.267 284 V C -1.876 174.257 176.094 0.064 0.000 1.040 284 V CA -1.365 60.958 62.300 0.039 0.000 0.866 284 V CB 0.871 32.706 31.823 0.019 0.000 1.019 284 V HN 0.606 nan 8.190 nan 0.000 0.468 285 P HA 0.308 nan 4.420 nan 0.000 0.277 285 P C -2.629 174.709 177.300 0.063 0.000 1.240 285 P CA -1.825 61.314 63.100 0.065 0.000 0.798 285 P CB 0.261 31.984 31.700 0.039 0.000 0.979 286 P HA 0.150 nan 4.420 nan 0.000 0.268 286 P C -0.698 176.622 177.300 0.032 0.000 1.205 286 P CA 0.643 63.781 63.100 0.062 0.000 0.771 286 P CB 0.401 32.141 31.700 0.067 0.000 0.858 287 D N 1.156 121.569 120.400 0.022 0.000 2.763 287 D HA 0.376 5.016 4.640 0.000 0.000 0.235 287 D C 0.526 176.827 176.300 0.002 0.000 1.334 287 D CA -0.687 53.318 54.000 0.009 0.000 0.950 287 D CB 1.642 42.446 40.800 0.007 0.000 1.433 287 D HN 0.198 nan 8.370 nan 0.000 0.580 288 A N 2.380 125.199 122.820 -0.001 0.000 2.119 288 A HA 0.195 4.515 4.320 0.000 0.000 0.216 288 A C 1.787 179.363 177.584 -0.013 0.000 1.152 288 A CA 1.294 53.328 52.037 -0.006 0.000 0.708 288 A CB -0.135 18.863 19.000 -0.004 0.000 0.805 288 A HN 0.550 nan 8.150 nan 0.000 0.460 289 G N -1.250 107.541 108.800 -0.013 0.000 2.813 289 G HA2 0.218 4.178 3.960 0.000 0.000 0.209 289 G HA3 0.218 4.178 3.960 0.000 0.000 0.209 289 G C 0.579 175.461 174.900 -0.028 0.000 1.150 289 G CA -0.043 45.045 45.100 -0.020 0.000 0.785 289 G HN 0.571 nan 8.290 nan 0.000 0.535 290 Q N 0.396 120.179 119.800 -0.028 0.000 2.365 290 Q HA 0.357 4.697 4.340 0.000 0.000 0.269 290 Q C -2.582 173.390 176.000 -0.048 0.000 1.061 290 Q CA -2.066 53.712 55.803 -0.042 0.000 0.816 290 Q CB 2.808 31.528 28.738 -0.031 0.000 1.325 290 Q HN 0.054 nan 8.270 nan 0.000 0.446 291 P HA 0.322 nan 4.420 nan 0.000 0.276 291 P C -0.026 177.233 177.300 -0.067 0.000 1.252 291 P CA 0.217 63.274 63.100 -0.072 0.000 0.802 291 P CB 0.700 32.340 31.700 -0.100 0.000 1.035 292 G N -0.474 108.293 108.800 -0.054 0.000 2.730 292 G HA2 -0.126 3.834 3.960 0.000 0.000 0.686 292 G HA3 -0.126 3.834 3.960 0.000 0.000 0.686 292 G C -0.808 174.062 174.900 -0.051 0.000 1.343 292 G CA -0.660 44.410 45.100 -0.049 0.000 0.826 292 G HN 0.536 nan 8.290 nan 0.000 0.582 293 L N -0.502 120.673 121.223 -0.080 0.000 2.469 293 L HA 0.721 5.061 4.340 0.000 0.000 0.253 293 L C 1.245 178.019 176.870 -0.159 0.000 1.143 293 L CA -0.885 53.886 54.840 -0.117 0.000 0.804 293 L CB 1.165 43.120 42.059 -0.173 0.000 1.214 293 L HN 0.944 nan 8.230 nan 0.000 0.476 294 V N -1.891 117.919 119.914 -0.173 0.000 2.581 294 V HA 0.604 4.724 4.120 0.000 0.000 0.303 294 V C 0.483 176.399 176.094 -0.297 0.000 1.041 294 V CA -0.455 61.753 62.300 -0.153 0.000 0.907 294 V CB 1.297 33.113 31.823 -0.011 0.000 0.994 294 V HN 0.839 nan 8.190 nan 0.000 0.442 295 A N 1.656 124.354 122.820 -0.204 0.000 2.251 295 A HA 0.173 4.493 4.320 0.000 0.000 0.209 295 A C 1.149 178.805 177.584 0.120 0.000 1.187 295 A CA 0.802 52.776 52.037 -0.105 0.000 0.823 295 A CB -0.950 18.039 19.000 -0.019 0.000 0.846 295 A HN 1.353 nan 8.150 nan 0.000 0.486 296 D N -0.755 119.685 120.400 0.067 0.000 3.955 296 D HA -0.271 4.369 4.640 0.000 0.000 0.142 296 D C 1.186 177.566 176.300 0.134 0.000 0.877 296 D CA 2.826 56.918 54.000 0.154 0.000 1.100 296 D CB -1.267 39.655 40.800 0.204 0.000 0.533 296 D HN 0.684 nan 8.370 nan 0.000 0.546 297 S N 0.203 115.995 115.700 0.153 0.000 2.540 297 S HA 0.366 4.836 4.470 0.000 0.000 0.218 297 S C 0.991 175.654 174.600 0.105 0.000 0.977 297 S CA -0.364 57.910 58.200 0.122 0.000 0.918 297 S CB 0.037 63.324 63.200 0.144 0.000 0.806 297 S HN 0.356 nan 8.310 nan 0.000 0.496 298 L N 3.688 124.977 121.223 0.109 0.000 2.410 298 L HA 0.289 4.629 4.340 0.000 0.000 0.273 298 L C 0.938 177.831 176.870 0.038 0.000 1.152 298 L CA -0.447 54.421 54.840 0.047 0.000 0.855 298 L CB 0.762 42.873 42.059 0.088 0.000 1.129 298 L HN 0.366 nan 8.230 nan 0.000 0.463 299 S N 3.020 118.714 115.700 -0.010 0.000 2.600 299 S HA 0.221 4.692 4.470 0.000 0.000 0.265 299 S C -1.825 172.785 174.600 0.016 0.000 1.325 299 S CA -1.107 57.092 58.200 -0.002 0.000 1.002 299 S CB 0.769 63.961 63.200 -0.014 0.000 0.921 299 S HN 0.415 nan 8.310 nan 0.000 0.554 300 P HA -0.098 nan 4.420 nan 0.000 0.216 300 P C 1.589 178.919 177.300 0.051 0.000 1.153 300 P CA 2.062 65.182 63.100 0.032 0.000 0.858 300 P CB -0.286 31.430 31.700 0.026 0.000 0.789 301 A N -0.079 122.763 122.820 0.037 0.000 1.877 301 A HA -0.209 4.111 4.320 0.000 0.000 0.216 301 A C 2.089 179.702 177.584 0.048 0.000 1.186 301 A CA 1.786 53.848 52.037 0.043 0.000 0.620 301 A CB -1.011 18.009 19.000 0.033 0.000 0.822 301 A HN 0.153 nan 8.150 nan 0.000 0.443 302 K N -0.075 120.321 120.400 -0.008 0.000 2.155 302 K HA -0.002 4.318 4.320 0.000 0.000 0.203 302 K C 2.237 178.857 176.600 0.034 0.000 1.052 302 K CA 1.187 57.427 56.287 -0.078 0.000 0.948 302 K CB -0.111 32.115 32.500 -0.456 0.000 0.728 302 K HN 0.399 nan 8.250 nan 0.000 0.448 303 S N 1.169 116.931 115.700 0.104 0.000 2.382 303 S HA -0.141 4.329 4.470 0.000 0.000 0.228 303 S C 1.897 176.664 174.600 0.278 0.000 1.027 303 S CA 1.040 59.426 58.200 0.310 0.000 0.991 303 S CB -0.130 63.263 63.200 0.322 0.000 0.823 303 S HN 0.317 nan 8.310 nan 0.000 0.469 304 R N 0.915 121.517 120.500 0.171 0.000 2.081 304 R HA -0.063 4.277 4.340 0.000 0.000 0.235 304 R C 1.921 178.288 176.300 0.111 0.000 1.131 304 R CA 1.246 57.429 56.100 0.137 0.000 0.960 304 R CB -0.272 30.089 30.300 0.101 0.000 0.856 304 R HN 0.267 nan 8.270 nan 0.000 0.436 305 I N 1.175 121.818 120.570 0.122 0.000 2.179 305 I HA -0.258 3.912 4.170 0.000 0.000 0.242 305 I C 2.380 178.441 176.117 -0.093 0.000 1.088 305 I CA 0.941 62.301 61.300 0.100 0.000 1.357 305 I CB -1.188 36.946 38.000 0.223 0.000 1.051 305 I HN 0.296 nan 8.210 nan 0.000 0.409 306 L N 0.637 121.803 121.223 -0.096 0.000 2.046 306 L HA -0.172 4.168 4.340 0.000 0.000 0.208 306 L C 2.323 178.966 176.870 -0.378 0.000 1.077 306 L CA 1.568 56.151 54.840 -0.429 0.000 0.747 306 L CB -0.843 40.897 42.059 -0.531 0.000 0.896 306 L HN 0.134 nan 8.230 nan 0.000 0.432 307 L N -0.684 120.521 121.223 -0.030 0.000 2.046 307 L HA -0.217 4.123 4.340 0.000 0.000 0.208 307 L C 2.524 179.403 176.870 0.016 0.000 1.077 307 L CA 2.286 57.212 54.840 0.143 0.000 0.747 307 L CB -0.638 41.598 42.059 0.294 0.000 0.896 307 L HN 0.493 nan 8.230 nan 0.000 0.432 308 M N -1.479 118.110 119.600 -0.019 0.000 2.108 308 M HA -0.237 4.243 4.480 0.000 0.000 0.261 308 M C 1.991 178.225 176.300 -0.109 0.000 1.066 308 M CA 1.943 57.230 55.300 -0.022 0.000 1.107 308 M CB -0.119 32.497 32.600 0.027 0.000 1.356 308 M HN 0.334 nan 8.290 nan 0.000 0.406 309 L N -0.279 120.760 121.223 -0.306 0.000 2.240 309 L HA -0.012 4.328 4.340 0.000 0.000 0.211 309 L C 2.641 179.274 176.870 -0.396 0.000 1.106 309 L CA 0.658 55.208 54.840 -0.485 0.000 0.793 309 L CB -0.776 40.700 42.059 -0.971 0.000 0.927 309 L HN 0.382 nan 8.230 nan 0.000 0.446 310 A N 0.010 122.625 122.820 -0.342 0.000 2.014 310 A HA -0.035 4.286 4.320 0.000 0.000 0.218 310 A C 2.150 179.806 177.584 0.120 0.000 1.163 310 A CA 0.893 52.929 52.037 -0.001 0.000 0.652 310 A CB -0.402 18.669 19.000 0.119 0.000 0.808 310 A HN 0.360 nan 8.150 nan 0.000 0.449 311 L N 0.123 121.381 121.223 0.059 0.000 2.395 311 L HA -0.075 4.265 4.340 0.000 0.000 0.218 311 L C 2.660 179.568 176.870 0.064 0.000 1.130 311 L CA 1.401 56.288 54.840 0.078 0.000 0.826 311 L CB -0.387 41.712 42.059 0.066 0.000 0.941 311 L HN 0.618 nan 8.230 nan 0.000 0.451 312 T N -3.870 110.711 114.554 0.045 0.000 3.067 312 T HA -0.090 4.261 4.350 0.000 0.000 0.261 312 T C 1.783 176.519 174.700 0.061 0.000 1.110 312 T CA 0.639 62.765 62.100 0.043 0.000 1.113 312 T CB 0.197 69.078 68.868 0.023 0.000 0.917 312 T HN 0.031 nan 8.240 nan 0.000 0.499 313 K N 0.758 121.214 120.400 0.094 0.000 2.172 313 K HA 0.317 4.637 4.320 0.000 0.000 0.203 313 K C 0.802 177.471 176.600 0.116 0.000 1.040 313 K CA 0.670 57.018 56.287 0.101 0.000 0.974 313 K CB 0.397 32.972 32.500 0.125 0.000 0.857 313 K HN 0.347 nan 8.250 nan 0.000 0.464 314 T N -2.392 112.254 114.554 0.154 0.000 2.769 314 T HA 0.287 4.637 4.350 0.000 0.000 0.306 314 T C -0.419 174.356 174.700 0.126 0.000 1.400 314 T CA -0.184 61.996 62.100 0.133 0.000 1.007 314 T CB 1.333 70.289 68.868 0.147 0.000 1.392 314 T HN 0.209 nan 8.240 nan 0.000 0.500 315 T N -0.576 114.034 114.554 0.093 0.000 3.043 315 T HA 0.321 4.671 4.350 0.000 0.000 0.272 315 T C 0.449 175.191 174.700 0.070 0.000 0.990 315 T CA -0.365 61.784 62.100 0.082 0.000 0.897 315 T CB -0.165 68.740 68.868 0.061 0.000 1.111 315 T HN 0.448 nan 8.240 nan 0.000 0.529 316 N N 3.203 121.943 118.700 0.066 0.000 2.431 316 N HA 0.185 4.925 4.740 0.000 0.000 0.265 316 N C -1.885 173.653 175.510 0.046 0.000 1.184 316 N CA -1.825 51.251 53.050 0.043 0.000 0.943 316 N CB 1.722 40.225 38.487 0.027 0.000 1.080 316 N HN 0.018 nan 8.380 nan 0.000 0.477 317 P HA -0.080 nan 4.420 nan 0.000 0.218 317 P C 0.682 178.001 177.300 0.032 0.000 1.148 317 P CA 1.173 64.296 63.100 0.039 0.000 0.822 317 P CB 0.230 31.945 31.700 0.024 0.000 0.784 318 A N -0.763 122.066 122.820 0.015 0.000 1.929 318 A HA -0.096 4.224 4.320 0.000 0.000 0.216 318 A C 2.246 179.811 177.584 -0.031 0.000 1.176 318 A CA 1.483 53.523 52.037 0.006 0.000 0.628 318 A CB -1.498 17.502 19.000 0.000 0.000 0.816 318 A HN 0.040 nan 8.150 nan 0.000 0.444 319 V N 0.211 120.081 119.914 -0.074 0.000 2.453 319 V HA -0.195 3.925 4.120 0.000 0.000 0.247 319 V C 2.353 178.218 176.094 -0.383 0.000 1.048 319 V CA 1.704 63.859 62.300 -0.242 0.000 1.049 319 V CB -0.677 31.028 31.823 -0.197 0.000 0.672 319 V HN 0.551 nan 8.190 nan 0.000 0.457 320 I N 0.016 120.562 120.570 -0.041 0.000 2.315 320 I HA -0.254 3.916 4.170 0.000 0.000 0.248 320 I C 2.620 178.928 176.117 0.318 0.000 1.117 320 I CA 1.435 62.882 61.300 0.245 0.000 1.404 320 I CB -0.310 37.871 38.000 0.300 0.000 1.071 320 I HN 0.332 nan 8.210 nan 0.000 0.419 321 Q N 1.156 121.052 119.800 0.160 0.000 2.119 321 Q HA -0.213 4.127 4.340 0.000 0.000 0.201 321 Q C 1.618 177.740 176.000 0.203 0.000 0.972 321 Q CA 1.707 57.602 55.803 0.154 0.000 0.847 321 Q CB -0.120 28.680 28.738 0.103 0.000 0.903 321 Q HN 0.388 nan 8.270 nan 0.000 0.433 322 D N -1.112 119.358 120.400 0.116 0.000 2.178 322 D HA -0.147 4.494 4.640 0.000 0.000 0.202 322 D C 1.376 177.817 176.300 0.236 0.000 0.974 322 D CA 0.941 55.017 54.000 0.128 0.000 0.841 322 D CB -0.185 40.589 40.800 -0.044 0.000 0.953 322 D HN 0.349 nan 8.370 nan 0.000 0.478 323 Y N -0.198 120.277 120.300 0.291 0.000 2.200 323 Y HA -0.081 4.469 4.550 0.000 0.000 0.290 323 Y C 2.187 178.238 175.900 0.251 0.000 1.137 323 Y CA 0.334 58.637 58.100 0.338 0.000 1.163 323 Y CB -0.932 37.645 38.460 0.196 0.000 0.988 323 Y HN -0.036 nan 8.280 nan 0.000 0.518 324 F N -0.963 119.141 119.950 0.256 0.000 2.293 324 F HA -0.186 4.341 4.527 0.000 0.000 0.300 324 F C 2.177 177.981 175.800 0.007 0.000 1.086 324 F CA 1.373 59.415 58.000 0.070 0.000 1.375 324 F CB -0.247 38.694 39.000 -0.097 0.000 1.045 324 F HN 0.223 nan 8.300 nan 0.000 0.516 325 H N -1.906 117.367 119.070 0.337 0.000 2.563 325 H HA 0.358 4.914 4.556 0.000 0.000 0.264 325 H C 1.896 177.330 175.328 0.177 0.000 0.957 325 H CA 0.925 57.106 56.048 0.222 0.000 1.173 325 H CB 0.161 30.020 29.762 0.162 0.000 1.420 325 H HN 0.277 nan 8.280 nan 0.000 0.551 326 A N -0.392 122.607 122.820 0.299 0.000 2.070 326 A HA 0.182 4.502 4.320 0.000 0.000 0.202 326 A C 0.255 177.845 177.584 0.010 0.000 1.277 326 A CA -0.075 52.042 52.037 0.134 0.000 0.872 326 A CB 0.245 19.297 19.000 0.085 0.000 0.933 326 A HN 0.081 nan 8.150 nan 0.000 0.475 327 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 58.179 58.100 0.131 0.000 1.940 327 Y CB 0.000 38.528 38.460 0.114 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758