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_H 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 -0.006 0.000 1.341 4 L N 1.486 122.704 121.223 -0.009 0.000 2.399 4 L HA 0.545 4.885 4.340 0.000 0.000 0.266 4 L C -2.010 174.851 176.870 -0.015 0.000 1.114 4 L CA -1.560 53.272 54.840 -0.013 0.000 0.804 4 L CB 0.380 42.431 42.059 -0.013 0.000 1.146 4 L HN 0.288 nan 8.230 nan 0.000 0.451 5 P HA 0.040 nan 4.420 nan 0.000 0.271 5 P C -1.242 176.045 177.300 -0.021 0.000 1.233 5 P CA -0.230 62.858 63.100 -0.020 0.000 0.789 5 P CB 0.379 32.064 31.700 -0.025 0.000 0.951 6 N N 1.859 120.547 118.700 -0.019 0.000 2.501 6 N HA 0.288 5.028 4.740 0.000 0.000 0.245 6 N C -0.766 174.730 175.510 -0.023 0.000 0.974 6 N CA -0.177 52.862 53.050 -0.019 0.000 0.941 6 N CB 0.445 38.923 38.487 -0.015 0.000 1.122 6 N HN 0.210 nan 8.380 nan 0.000 0.507 7 I N 2.069 122.623 120.570 -0.027 0.000 2.404 7 I HA 0.372 4.542 4.170 0.000 0.000 0.293 7 I C 0.108 176.206 176.117 -0.033 0.000 0.992 7 I CA -0.911 60.369 61.300 -0.033 0.000 1.149 7 I CB 1.684 39.659 38.000 -0.042 0.000 1.315 7 I HN -0.000 nan 8.210 nan 0.000 0.446 8 V N 7.020 126.912 119.914 -0.036 0.000 2.370 8 V HA 0.434 4.554 4.120 0.000 0.000 0.283 8 V C 0.286 176.350 176.094 -0.049 0.000 1.023 8 V CA -0.565 61.713 62.300 -0.037 0.000 0.857 8 V CB 1.918 33.721 31.823 -0.033 0.000 0.985 8 V HN 0.424 nan 8.190 nan 0.000 0.443 9 I N 6.157 126.700 120.570 -0.045 0.000 2.304 9 I HA 0.348 4.518 4.170 0.000 0.000 0.291 9 I C -0.417 175.667 176.117 -0.055 0.000 1.018 9 I CA -0.231 61.036 61.300 -0.055 0.000 1.260 9 I CB 1.023 38.999 38.000 -0.041 0.000 1.390 9 I HN 0.359 nan 8.210 nan 0.000 0.475 10 L N 6.709 127.885 121.223 -0.078 0.000 2.265 10 L HA 0.580 4.920 4.340 0.000 0.000 0.289 10 L C 0.358 177.191 176.870 -0.062 0.000 1.033 10 L CA -0.478 54.320 54.840 -0.070 0.000 0.814 10 L CB 1.351 43.358 42.059 -0.087 0.000 1.203 10 L HN 0.625 nan 8.230 nan 0.000 0.423 11 A N 1.680 124.480 122.820 -0.034 0.000 2.290 11 A HA 0.562 4.882 4.320 0.000 0.000 0.310 11 A C 0.761 178.340 177.584 -0.008 0.000 1.202 11 A CA -0.175 51.851 52.037 -0.019 0.000 0.837 11 A CB 0.707 19.700 19.000 -0.013 0.000 1.139 11 A HN 0.834 nan 8.150 nan 0.000 0.509 12 T N -0.756 113.801 114.554 0.005 0.000 2.959 12 T HA 0.544 4.895 4.350 0.000 0.000 0.254 12 T C 0.962 175.638 174.700 -0.039 0.000 1.003 12 T CA 1.016 63.118 62.100 0.004 0.000 0.950 12 T CB -0.021 68.891 68.868 0.073 0.000 1.090 12 T HN 2.410 nan 8.240 nan 0.000 0.503 13 G N -0.008 108.770 108.800 -0.038 0.000 2.255 13 G HA2 0.457 4.417 3.960 0.000 0.000 0.216 13 G HA3 0.457 4.417 3.960 0.000 0.000 0.216 13 G C 0.084 174.955 174.900 -0.048 0.000 1.307 13 G CA -0.073 45.000 45.100 -0.046 0.000 1.162 13 G HN 1.847 nan 8.290 nan 0.000 0.494 14 G N -3.057 105.713 108.800 -0.051 0.000 2.592 14 G HA2 0.330 4.290 3.960 0.000 0.000 0.684 14 G HA3 0.330 4.290 3.960 0.000 0.000 0.684 14 G C 0.693 175.607 174.900 0.024 0.000 1.291 14 G CA 0.641 45.726 45.100 -0.025 0.000 0.891 14 G HN 1.823 nan 8.290 nan 0.000 0.544 15 T N 0.354 114.940 114.554 0.053 0.000 3.035 15 T HA 0.026 4.376 4.350 0.000 0.000 0.268 15 T C 2.384 177.133 174.700 0.082 0.000 1.109 15 T CA 1.279 63.434 62.100 0.091 0.000 1.119 15 T CB -0.115 68.823 68.868 0.118 0.000 0.900 15 T HN 0.562 nan 8.240 nan 0.000 0.503 16 I N 0.867 121.478 120.570 0.067 0.000 2.454 16 I HA -0.082 4.088 4.170 0.000 0.000 0.254 16 I C 1.748 177.891 176.117 0.043 0.000 1.156 16 I CA 0.817 62.151 61.300 0.056 0.000 1.433 16 I CB -0.069 37.965 38.000 0.056 0.000 1.082 16 I HN 0.172 nan 8.210 nan 0.000 0.432 17 A N 0.260 123.103 122.820 0.039 0.000 2.630 17 A HA 0.522 4.842 4.320 0.000 0.000 0.290 17 A C 0.692 178.302 177.584 0.043 0.000 1.267 17 A CA 0.013 52.069 52.037 0.031 0.000 0.950 17 A CB -0.567 18.445 19.000 0.019 0.000 1.144 17 A HN 0.375 nan 8.150 nan 0.000 0.527 18 G N -0.678 108.161 108.800 0.064 0.000 2.425 18 G HA2 0.489 4.449 3.960 0.000 0.000 0.302 18 G HA3 0.489 4.449 3.960 0.000 0.000 0.302 18 G C -0.381 174.564 174.900 0.075 0.000 1.159 18 G CA -0.080 45.083 45.100 0.104 0.000 0.865 18 G HN 0.389 nan 8.290 nan 0.000 0.515 19 S N -0.837 114.918 115.700 0.092 0.000 2.540 19 S HA 0.792 5.262 4.470 0.000 0.000 0.275 19 S C -0.246 174.335 174.600 -0.031 0.000 1.123 19 S CA -0.017 58.187 58.200 0.007 0.000 0.907 19 S CB 1.500 64.708 63.200 0.014 0.000 1.081 19 S HN 1.463 nan 8.310 nan 0.000 0.476 20 A N 2.244 124.949 122.820 -0.192 0.000 2.435 20 A HA 0.910 5.230 4.320 0.000 0.000 0.296 20 A C 0.894 178.398 177.584 -0.133 0.000 1.147 20 A CA -0.111 51.760 52.037 -0.276 0.000 0.775 20 A CB 0.676 19.229 19.000 -0.745 0.000 1.340 20 A HN 1.391 nan 8.150 nan 0.000 0.427 21 A N -0.484 122.284 122.820 -0.086 0.000 1.968 21 A HA 0.500 4.820 4.320 0.000 0.000 0.217 21 A C 1.155 178.704 177.584 -0.059 0.000 1.169 21 A CA 1.812 53.822 52.037 -0.045 0.000 0.638 21 A CB -0.416 18.577 19.000 -0.011 0.000 0.812 21 A HN 2.122 nan 8.150 nan 0.000 0.446 22 A N -0.581 122.187 122.820 -0.087 0.000 2.454 22 A HA 0.525 4.845 4.320 0.000 0.000 0.302 22 A C 0.421 177.942 177.584 -0.105 0.000 1.079 22 A CA -0.159 51.833 52.037 -0.075 0.000 0.731 22 A CB 0.699 19.670 19.000 -0.049 0.000 1.299 22 A HN 0.287 nan 8.150 nan 0.000 0.413 23 N N 0.141 118.795 118.700 -0.077 0.000 2.494 23 N HA -0.112 4.628 4.740 0.000 0.000 0.182 23 N C 0.989 176.458 175.510 -0.067 0.000 1.076 23 N CA 1.686 54.689 53.050 -0.078 0.000 0.908 23 N CB -0.693 37.762 38.487 -0.054 0.000 0.967 23 N HN 0.611 nan 8.380 nan 0.000 0.449 24 T N -3.623 110.898 114.554 -0.055 0.000 3.129 24 T HA 0.071 4.421 4.350 0.000 0.000 0.251 24 T C 0.427 175.104 174.700 -0.038 0.000 1.117 24 T CA -0.023 62.056 62.100 -0.037 0.000 1.034 24 T CB -0.212 68.642 68.868 -0.022 0.000 0.968 24 T HN 0.182 nan 8.240 nan 0.000 0.526 25 Q N 1.735 121.488 119.800 -0.077 0.000 2.331 25 Q HA 0.402 4.742 4.340 0.000 0.000 0.257 25 Q C 0.662 176.583 176.000 -0.133 0.000 0.957 25 Q CA -0.267 55.487 55.803 -0.081 0.000 0.923 25 Q CB 1.518 30.181 28.738 -0.126 0.000 1.212 25 Q HN 0.528 nan 8.270 nan 0.000 0.443 26 T N -2.699 111.867 114.554 0.020 0.000 2.958 26 T HA 0.094 4.444 4.350 0.000 0.000 0.256 26 T C 0.740 175.630 174.700 0.316 0.000 0.983 26 T CA 0.267 62.423 62.100 0.094 0.000 0.924 26 T CB 0.503 69.409 68.868 0.064 0.000 1.136 26 T HN 0.593 nan 8.240 nan 0.000 0.506 27 T N -1.852 112.879 114.554 0.294 0.000 2.896 27 T HA 0.592 4.942 4.350 0.000 0.000 0.297 27 T C 0.682 175.509 174.700 0.211 0.000 1.108 27 T CA -0.122 62.110 62.100 0.221 0.000 1.004 27 T CB 1.239 70.161 68.868 0.091 0.000 1.159 27 T HN 1.050 nan 8.240 nan 0.000 0.499 28 G N 1.732 110.548 108.800 0.027 0.000 2.350 28 G HA2 -0.095 3.865 3.960 0.000 0.000 0.298 28 G HA3 -0.095 3.865 3.960 0.000 0.000 0.298 28 G C -0.345 174.598 174.900 0.071 0.000 1.037 28 G CA 0.870 45.968 45.100 -0.002 0.000 1.074 28 G HN 1.531 nan 8.290 nan 0.000 0.511 29 Y N -2.829 117.469 120.300 -0.004 0.000 2.790 29 Y HA 0.829 5.379 4.550 0.000 0.000 0.323 29 Y C 0.091 175.989 175.900 -0.004 0.000 1.230 29 Y CA -2.093 56.005 58.100 -0.003 0.000 1.121 29 Y CB 1.016 39.475 38.460 -0.002 0.000 1.328 29 Y HN 0.007 nan 8.280 nan 0.000 0.514 30 K N 1.658 122.203 120.400 0.241 0.000 2.268 30 K HA 0.647 4.967 4.320 0.000 0.000 0.276 30 K C -0.561 176.183 176.600 0.240 0.000 1.080 30 K CA -0.538 55.824 56.287 0.126 0.000 0.910 30 K CB 1.214 33.770 32.500 0.093 0.000 1.163 30 K HN 0.779 nan 8.250 nan 0.000 0.465 31 A N 2.422 125.297 122.820 0.091 0.000 2.462 31 A HA 0.423 4.743 4.320 0.000 0.000 0.243 31 A C 0.421 178.079 177.584 0.124 0.000 1.076 31 A CA -0.052 52.084 52.037 0.167 0.000 0.773 31 A CB 0.394 19.400 19.000 0.010 0.000 1.010 31 A HN 0.778 nan 8.150 nan 0.000 0.493 32 G N 0.495 109.377 108.800 0.136 0.000 2.544 32 G HA2 0.640 4.600 3.960 0.000 0.000 0.313 32 G HA3 0.640 4.600 3.960 0.000 0.000 0.313 32 G C -0.114 174.819 174.900 0.055 0.000 1.316 32 G CA 0.185 45.329 45.100 0.072 0.000 0.944 32 G HN 1.319 nan 8.290 nan 0.000 0.489 33 A N 2.256 125.096 122.820 0.034 0.000 2.388 33 A HA 0.730 5.050 4.320 0.000 0.000 0.257 33 A C -0.092 177.503 177.584 0.018 0.000 1.095 33 A CA -0.116 51.935 52.037 0.023 0.000 0.791 33 A CB 0.388 19.395 19.000 0.012 0.000 1.029 33 A HN 0.682 nan 8.150 nan 0.000 0.489 34 L N 2.230 123.462 121.223 0.016 0.000 2.365 34 L HA 0.566 4.906 4.340 0.000 0.000 0.273 34 L C 0.947 177.822 176.870 0.007 0.000 1.000 34 L CA -0.808 54.040 54.840 0.012 0.000 0.819 34 L CB 2.079 44.147 42.059 0.014 0.000 1.284 34 L HN 0.874 nan 8.230 nan 0.000 0.418 35 G N 0.570 109.372 108.800 0.005 0.000 2.634 35 G HA2 0.270 4.230 3.960 0.000 0.000 0.255 35 G HA3 0.270 4.230 3.960 0.000 0.000 0.255 35 G C 0.880 175.780 174.900 0.001 0.000 1.205 35 G CA -0.332 44.769 45.100 0.002 0.000 0.884 35 G HN 0.460 nan 8.290 nan 0.000 0.549 36 V N -0.093 119.819 119.914 -0.002 0.000 2.490 36 V HA -0.089 4.031 4.120 0.000 0.000 0.250 36 V C 2.426 178.519 176.094 -0.002 0.000 1.061 36 V CA 2.384 64.681 62.300 -0.004 0.000 1.064 36 V CB -0.352 31.465 31.823 -0.009 0.000 0.670 36 V HN 0.700 nan 8.190 nan 0.000 0.461 37 E N -0.157 120.042 120.200 -0.002 0.000 2.152 37 E HA -0.125 4.225 4.350 0.000 0.000 0.192 37 E C 2.209 178.810 176.600 0.002 0.000 0.983 37 E CA 1.649 58.049 56.400 -0.000 0.000 0.818 37 E CB -0.630 29.070 29.700 -0.001 0.000 0.758 37 E HN 0.656 nan 8.360 nan 0.000 0.467 38 T N 1.846 116.402 114.554 0.003 0.000 2.867 38 T HA -0.022 4.328 4.350 0.000 0.000 0.268 38 T C 2.118 176.822 174.700 0.007 0.000 1.057 38 T CA 0.597 62.700 62.100 0.004 0.000 1.136 38 T CB -0.093 68.778 68.868 0.005 0.000 0.874 38 T HN 0.090 nan 8.240 nan 0.000 0.466 39 L N 0.138 121.366 121.223 0.008 0.000 2.109 39 L HA 0.064 4.404 4.340 0.000 0.000 0.207 39 L C 2.355 179.233 176.870 0.014 0.000 1.086 39 L CA 1.022 55.869 54.840 0.011 0.000 0.760 39 L CB -0.554 41.511 42.059 0.011 0.000 0.910 39 L HN 0.254 nan 8.230 nan 0.000 0.437 40 I N -0.760 119.816 120.570 0.010 0.000 2.286 40 I HA -0.212 3.958 4.170 0.000 0.000 0.245 40 I C 2.551 178.677 176.117 0.015 0.000 1.104 40 I CA 0.861 62.168 61.300 0.012 0.000 1.397 40 I CB -0.267 37.736 38.000 0.005 0.000 1.072 40 I HN 0.295 nan 8.210 nan 0.000 0.417 41 Q N 0.649 120.455 119.800 0.010 0.000 2.297 41 Q HA -0.043 4.297 4.340 0.000 0.000 0.204 41 Q C 2.356 178.362 176.000 0.010 0.000 0.962 41 Q CA 1.371 57.180 55.803 0.009 0.000 0.879 41 Q CB -0.235 28.506 28.738 0.006 0.000 0.947 41 Q HN 0.548 nan 8.270 nan 0.000 0.462 42 A N 0.285 123.112 122.820 0.012 0.000 2.014 42 A HA 0.017 4.337 4.320 0.000 0.000 0.218 42 A C 1.083 178.676 177.584 0.015 0.000 1.163 42 A CA 0.577 52.620 52.037 0.010 0.000 0.652 42 A CB 0.393 19.399 19.000 0.010 0.000 0.808 42 A HN 0.112 nan 8.150 nan 0.000 0.449 43 V N 1.390 121.321 119.914 0.027 0.000 2.276 43 V HA 0.217 4.337 4.120 0.000 0.000 0.268 43 V C -1.954 174.170 176.094 0.050 0.000 1.032 43 V CA -0.911 61.415 62.300 0.043 0.000 0.810 43 V CB 1.292 33.162 31.823 0.077 0.000 1.060 43 V HN 0.288 nan 8.190 nan 0.000 0.446 44 P HA 0.012 nan 4.420 nan 0.000 0.237 44 P C 0.768 178.101 177.300 0.055 0.000 1.178 44 P CA 0.545 63.666 63.100 0.034 0.000 0.766 44 P CB 0.623 32.334 31.700 0.018 0.000 0.876 45 E N -0.252 119.998 120.200 0.083 0.000 2.482 45 E HA 0.030 4.380 4.350 0.000 0.000 0.196 45 E C 1.811 178.552 176.600 0.235 0.000 1.047 45 E CA 0.342 56.829 56.400 0.145 0.000 0.869 45 E CB -0.803 28.951 29.700 0.091 0.000 0.836 45 E HN 0.290 nan 8.360 nan 0.000 0.520 46 L N 0.342 121.659 121.223 0.158 0.000 2.376 46 L HA -0.078 4.262 4.340 0.000 0.000 0.219 46 L C 1.764 178.653 176.870 0.032 0.000 1.133 46 L CA 0.869 55.754 54.840 0.075 0.000 0.816 46 L CB -0.206 41.879 42.059 0.043 0.000 0.933 46 L HN 0.074 nan 8.230 nan 0.000 0.449 47 K N -0.192 120.235 120.400 0.044 0.000 2.283 47 K HA -0.103 4.217 4.320 0.000 0.000 0.202 47 K C 2.033 178.647 176.600 0.023 0.000 1.048 47 K CA 1.687 57.989 56.287 0.025 0.000 0.948 47 K CB -0.159 32.355 32.500 0.024 0.000 0.742 47 K HN 0.438 nan 8.250 nan 0.000 0.458 48 T N -1.392 113.188 114.554 0.043 0.000 3.054 48 T HA 0.088 4.438 4.350 0.000 0.000 0.259 48 T C 1.816 176.522 174.700 0.010 0.000 1.092 48 T CA 0.282 62.405 62.100 0.039 0.000 1.121 48 T CB -0.040 68.872 68.868 0.073 0.000 0.912 48 T HN 0.024 nan 8.240 nan 0.000 0.489 49 L N 0.569 121.780 121.223 -0.019 0.000 2.130 49 L HA 0.569 4.909 4.340 0.000 0.000 0.200 49 L C 1.369 178.205 176.870 -0.057 0.000 1.075 49 L CA 0.606 55.400 54.840 -0.077 0.000 0.768 49 L CB -0.300 41.649 42.059 -0.184 0.000 0.933 49 L HN 0.468 nan 8.230 nan 0.000 0.451 50 A N -1.283 121.509 122.820 -0.046 0.000 2.586 50 A HA 0.480 4.800 4.320 0.000 0.000 0.290 50 A C -1.423 176.147 177.584 -0.024 0.000 1.086 50 A CA -0.747 51.268 52.037 -0.036 0.000 0.665 50 A CB 0.762 19.734 19.000 -0.046 0.000 1.279 50 A HN 0.052 nan 8.150 nan 0.000 0.423 51 N N 1.167 119.856 118.700 -0.020 0.000 2.430 51 N HA 0.401 5.141 4.740 0.000 0.000 0.265 51 N C -0.802 174.698 175.510 -0.017 0.000 1.100 51 N CA 0.078 53.120 53.050 -0.014 0.000 0.961 51 N CB 0.672 39.152 38.487 -0.012 0.000 1.075 51 N HN 0.459 nan 8.380 nan 0.000 0.478 52 I N 1.870 122.431 120.570 -0.014 0.000 2.377 52 I HA 0.310 4.480 4.170 0.000 0.000 0.293 52 I C 0.410 176.519 176.117 -0.014 0.000 0.987 52 I CA -0.487 60.803 61.300 -0.016 0.000 1.185 52 I CB 1.071 39.062 38.000 -0.014 0.000 1.341 52 I HN 0.161 nan 8.210 nan 0.000 0.455 53 K N 3.965 124.355 120.400 -0.017 0.000 2.376 53 K HA 0.633 4.953 4.320 0.000 0.000 0.257 53 K C 0.048 176.637 176.600 -0.018 0.000 0.939 53 K CA -0.533 55.745 56.287 -0.015 0.000 0.809 53 K CB 2.672 35.163 32.500 -0.015 0.000 1.121 53 K HN 0.832 nan 8.250 nan 0.000 0.425 54 G N 1.566 110.357 108.800 -0.015 0.000 2.412 54 G HA2 0.408 4.368 3.960 0.000 0.000 0.318 54 G HA3 0.408 4.368 3.960 0.000 0.000 0.318 54 G C -1.134 173.757 174.900 -0.016 0.000 1.146 54 G CA -0.163 44.928 45.100 -0.016 0.000 0.882 54 G HN 0.613 nan 8.290 nan 0.000 0.501 55 E N 0.191 120.380 120.200 -0.018 0.000 2.311 55 E HA 0.249 4.599 4.350 0.000 0.000 0.281 55 E C -1.368 175.222 176.600 -0.017 0.000 0.905 55 E CA -0.657 55.733 56.400 -0.017 0.000 0.778 55 E CB 1.915 31.604 29.700 -0.019 0.000 1.240 55 E HN 0.311 nan 8.360 nan 0.000 0.410 56 Q N 3.736 123.529 119.800 -0.012 0.000 2.421 56 Q HA 0.247 4.587 4.340 0.000 0.000 0.242 56 Q C -0.184 175.810 176.000 -0.010 0.000 1.024 56 Q CA -0.046 55.751 55.803 -0.011 0.000 0.891 56 Q CB 1.298 30.032 28.738 -0.008 0.000 1.222 56 Q HN 0.538 nan 8.270 nan 0.000 0.483 57 V N 2.031 121.938 119.914 -0.011 0.000 2.346 57 V HA 0.225 4.345 4.120 0.000 0.000 0.244 57 V C 0.638 176.728 176.094 -0.005 0.000 1.037 57 V CA 1.471 63.766 62.300 -0.007 0.000 1.029 57 V CB -0.350 31.470 31.823 -0.006 0.000 0.663 57 V HN 0.762 nan 8.190 nan 0.000 0.454 58 A N -1.391 121.426 122.820 -0.006 0.000 2.588 58 A HA 0.740 5.060 4.320 0.000 0.000 0.290 58 A C -0.338 177.238 177.584 -0.014 0.000 1.136 58 A CA 0.219 52.250 52.037 -0.010 0.000 0.681 58 A CB 1.704 20.698 19.000 -0.010 0.000 1.282 58 A HN 0.002 nan 8.150 nan 0.000 0.421 59 S N 0.424 116.113 115.700 -0.018 0.000 2.472 59 S HA 0.512 4.982 4.470 0.000 0.000 0.191 59 S C -0.609 173.975 174.600 -0.026 0.000 1.244 59 S CA -0.232 57.957 58.200 -0.019 0.000 1.227 59 S CB -1.100 62.093 63.200 -0.012 0.000 1.381 59 S HN 1.074 nan 8.310 nan 0.000 0.394 60 I N -1.009 119.537 120.570 -0.041 0.000 2.892 60 I HA 0.911 5.081 4.170 0.000 0.000 0.306 60 I C 0.453 176.526 176.117 -0.074 0.000 1.078 60 I CA -1.441 59.829 61.300 -0.049 0.000 1.032 60 I CB 1.431 39.404 38.000 -0.045 0.000 1.229 60 I HN 0.254 nan 8.210 nan 0.000 0.435 61 G N 1.412 110.172 108.800 -0.066 0.000 2.442 61 G HA2 0.259 4.219 3.960 0.000 0.000 0.249 61 G HA3 0.259 4.219 3.960 0.000 0.000 0.249 61 G C 0.931 175.769 174.900 -0.102 0.000 1.263 61 G CA 0.069 45.123 45.100 -0.077 0.000 0.846 61 G HN 0.953 nan 8.290 nan 0.000 0.555 62 S N 0.715 116.329 115.700 -0.144 0.000 2.469 62 S HA -0.155 4.315 4.470 0.000 0.000 0.238 62 S C 1.824 176.403 174.600 -0.036 0.000 0.998 62 S CA 1.472 59.577 58.200 -0.158 0.000 0.957 62 S CB -0.119 62.965 63.200 -0.193 0.000 0.764 62 S HN 0.776 nan 8.310 nan 0.000 0.514 63 E N 1.922 122.103 120.200 -0.030 0.000 2.268 63 E HA -0.120 4.230 4.350 0.000 0.000 0.195 63 E C 0.732 177.319 176.600 -0.021 0.000 0.995 63 E CA 0.857 57.247 56.400 -0.017 0.000 0.836 63 E CB -0.593 29.091 29.700 -0.026 0.000 0.763 63 E HN 0.548 nan 8.360 nan 0.000 0.491 64 N N 0.412 119.092 118.700 -0.032 0.000 2.214 64 N HA 0.085 4.825 4.740 0.000 0.000 0.214 64 N C -0.042 175.452 175.510 -0.027 0.000 1.132 64 N CA -0.198 52.834 53.050 -0.030 0.000 0.856 64 N CB 0.157 38.623 38.487 -0.034 0.000 1.020 64 N HN 0.177 nan 8.380 nan 0.000 0.509 65 M N 1.864 121.451 119.600 -0.021 0.000 2.246 65 M HA 0.049 4.529 4.480 0.000 0.000 0.350 65 M C 0.288 176.579 176.300 -0.015 0.000 1.406 65 M CA 0.005 55.301 55.300 -0.007 0.000 1.089 65 M CB 0.266 32.897 32.600 0.052 0.000 1.782 65 M HN 0.110 nan 8.290 nan 0.000 0.457 66 T N 1.025 115.558 114.554 -0.034 0.000 2.942 66 T HA 0.533 4.883 4.350 0.000 0.000 0.289 66 T C 0.956 175.596 174.700 -0.100 0.000 1.044 66 T CA -0.312 61.759 62.100 -0.049 0.000 1.023 66 T CB 1.119 69.966 68.868 -0.036 0.000 1.123 66 T HN 0.733 nan 8.240 nan 0.000 0.512 67 S N 0.181 115.820 115.700 -0.102 0.000 2.423 67 S HA -0.136 4.334 4.470 0.000 0.000 0.231 67 S C 1.187 175.701 174.600 -0.144 0.000 1.014 67 S CA 1.016 59.116 58.200 -0.167 0.000 0.965 67 S CB -0.705 62.459 63.200 -0.060 0.000 0.785 67 S HN 0.723 nan 8.310 nan 0.000 0.495 68 D N 1.749 122.105 120.400 -0.073 0.000 2.117 68 D HA -0.038 4.602 4.640 0.000 0.000 0.197 68 D C 2.085 178.352 176.300 -0.056 0.000 0.987 68 D CA 1.119 55.093 54.000 -0.043 0.000 0.829 68 D CB -0.471 40.316 40.800 -0.022 0.000 0.961 68 D HN 0.383 nan 8.370 nan 0.000 0.460 69 V N 1.041 120.913 119.914 -0.070 0.000 2.548 69 V HA -0.137 3.983 4.120 0.000 0.000 0.249 69 V C 2.591 178.628 176.094 -0.094 0.000 1.055 69 V CA 0.782 63.047 62.300 -0.057 0.000 1.065 69 V CB -0.350 31.451 31.823 -0.036 0.000 0.681 69 V HN 0.191 nan 8.190 nan 0.000 0.462 70 L N -0.705 120.387 121.223 -0.218 0.000 2.131 70 L HA -0.160 4.180 4.340 0.000 0.000 0.210 70 L C 2.394 179.104 176.870 -0.267 0.000 1.092 70 L CA 1.396 55.981 54.840 -0.426 0.000 0.759 70 L CB -0.465 40.947 42.059 -1.077 0.000 0.903 70 L HN 0.319 nan 8.230 nan 0.000 0.435 71 L N -0.808 120.336 121.223 -0.132 0.000 2.017 71 L HA -0.199 4.141 4.340 0.000 0.000 0.208 71 L C 2.620 179.524 176.870 0.056 0.000 1.073 71 L CA 1.572 56.451 54.840 0.065 0.000 0.745 71 L CB -0.800 41.296 42.059 0.062 0.000 0.894 71 L HN 0.255 nan 8.230 nan 0.000 0.432 72 T N 0.093 114.655 114.554 0.013 0.000 2.746 72 T HA -0.190 4.160 4.350 0.000 0.000 0.267 72 T C 1.803 176.518 174.700 0.025 0.000 1.039 72 T CA 1.260 63.371 62.100 0.017 0.000 1.142 72 T CB -0.257 68.612 68.868 0.003 0.000 0.866 72 T HN 0.108 nan 8.240 nan 0.000 0.444 73 L N 1.132 122.367 121.223 0.021 0.000 2.017 73 L HA 0.012 4.352 4.340 0.000 0.000 0.208 73 L C 2.636 179.547 176.870 0.069 0.000 1.073 73 L CA 1.828 56.690 54.840 0.036 0.000 0.745 73 L CB -1.015 41.071 42.059 0.046 0.000 0.894 73 L HN 0.195 nan 8.230 nan 0.000 0.432 74 S N -0.917 114.857 115.700 0.124 0.000 2.368 74 S HA -0.216 4.254 4.470 0.000 0.000 0.225 74 S C 2.065 176.723 174.600 0.096 0.000 1.030 74 S CA 1.528 59.826 58.200 0.163 0.000 0.999 74 S CB -0.214 63.166 63.200 0.301 0.000 0.844 74 S HN 0.527 nan 8.310 nan 0.000 0.459 75 K N 0.198 120.647 120.400 0.081 0.000 2.097 75 K HA -0.045 4.275 4.320 0.000 0.000 0.206 75 K C 2.431 179.051 176.600 0.033 0.000 1.049 75 K CA 1.243 57.560 56.287 0.051 0.000 0.933 75 K CB -0.154 32.373 32.500 0.044 0.000 0.717 75 K HN 0.126 nan 8.250 nan 0.000 0.442 76 R N 1.098 121.615 120.500 0.028 0.000 2.090 76 R HA -0.039 4.301 4.340 0.000 0.000 0.228 76 R C 1.875 178.180 176.300 0.008 0.000 1.110 76 R CA 1.061 57.169 56.100 0.013 0.000 0.973 76 R CB -0.598 29.705 30.300 0.006 0.000 0.869 76 R HN -0.053 nan 8.270 nan 0.000 0.440 77 V N 1.561 121.484 119.914 0.014 0.000 2.295 77 V HA -0.257 3.863 4.120 0.000 0.000 0.246 77 V C 1.806 177.907 176.094 0.012 0.000 1.049 77 V CA 2.142 64.447 62.300 0.007 0.000 1.024 77 V CB -0.621 31.213 31.823 0.019 0.000 0.648 77 V HN 0.384 nan 8.190 nan 0.000 0.447 78 N N -0.130 118.583 118.700 0.022 0.000 2.166 78 N HA -0.193 4.547 4.740 0.000 0.000 0.186 78 N C 1.912 177.428 175.510 0.010 0.000 1.019 78 N CA 1.528 54.589 53.050 0.017 0.000 0.856 78 N CB -0.234 38.265 38.487 0.021 0.000 0.993 78 N HN 0.655 nan 8.380 nan 0.000 0.426 79 E N 0.533 120.739 120.200 0.010 0.000 2.106 79 E HA -0.059 4.291 4.350 0.000 0.000 0.192 79 E C 1.936 178.536 176.600 0.001 0.000 0.984 79 E CA 0.507 56.910 56.400 0.005 0.000 0.806 79 E CB 0.078 29.781 29.700 0.006 0.000 0.750 79 E HN 0.266 nan 8.360 nan 0.000 0.458 80 L N 0.407 121.630 121.223 -0.001 0.000 2.072 80 L HA -0.117 4.223 4.340 0.000 0.000 0.205 80 L C 2.415 179.282 176.870 -0.006 0.000 1.079 80 L CA 0.639 55.476 54.840 -0.006 0.000 0.752 80 L CB -0.186 41.866 42.059 -0.012 0.000 0.906 80 L HN 0.219 nan 8.230 nan 0.000 0.436 81 L N -0.485 120.737 121.223 -0.003 0.000 2.376 81 L HA -0.095 4.245 4.340 0.000 0.000 0.219 81 L C 2.649 179.519 176.870 -0.001 0.000 1.133 81 L CA 0.612 55.451 54.840 -0.002 0.000 0.816 81 L CB -0.619 41.441 42.059 0.002 0.000 0.933 81 L HN 0.225 nan 8.230 nan 0.000 0.449 82 A N -0.017 122.803 122.820 -0.000 0.000 2.066 82 A HA -0.034 4.286 4.320 0.000 0.000 0.218 82 A C 1.272 178.855 177.584 -0.002 0.000 1.157 82 A CA 0.309 52.345 52.037 -0.001 0.000 0.670 82 A CB -0.189 18.811 19.000 0.000 0.000 0.804 82 A HN 0.272 nan 8.150 nan 0.000 0.453 83 R N 0.407 120.905 120.500 -0.003 0.000 2.539 83 R HA 0.218 4.558 4.340 0.000 0.000 0.275 83 R C 1.384 177.681 176.300 -0.005 0.000 1.077 83 R CA 0.439 56.536 56.100 -0.004 0.000 1.097 83 R CB 0.600 30.897 30.300 -0.005 0.000 1.018 83 R HN 0.474 nan 8.270 nan 0.000 0.483 84 S N 0.257 115.955 115.700 -0.005 0.000 2.461 84 S HA -0.110 4.360 4.470 0.000 0.000 0.228 84 S C 0.973 175.569 174.600 -0.006 0.000 1.005 84 S CA 0.830 59.026 58.200 -0.005 0.000 0.942 84 S CB 0.006 63.203 63.200 -0.005 0.000 0.776 84 S HN 0.765 nan 8.310 nan 0.000 0.514 85 D N 1.220 121.617 120.400 -0.007 0.000 2.336 85 D HA 0.133 4.773 4.640 0.000 0.000 0.228 85 D C -0.162 176.132 176.300 -0.010 0.000 1.120 85 D CA -0.211 53.784 54.000 -0.008 0.000 0.839 85 D CB 0.010 40.806 40.800 -0.007 0.000 0.932 85 D HN 0.298 nan 8.370 nan 0.000 0.509 86 V N 1.202 121.110 119.914 -0.010 0.000 2.482 86 V HA 0.142 4.262 4.120 0.000 0.000 0.295 86 V C 0.055 176.142 176.094 -0.012 0.000 1.026 86 V CA -0.686 61.606 62.300 -0.013 0.000 0.856 86 V CB 2.063 33.878 31.823 -0.013 0.000 1.001 86 V HN -0.112 nan 8.190 nan 0.000 0.424 87 D N 3.139 123.531 120.400 -0.014 0.000 2.301 87 D HA 0.264 4.904 4.640 0.000 0.000 0.206 87 D C 0.856 177.148 176.300 -0.013 0.000 0.979 87 D CA 1.216 55.208 54.000 -0.013 0.000 0.874 87 D CB 1.331 42.123 40.800 -0.014 0.000 0.968 87 D HN 0.721 nan 8.370 nan 0.000 0.510 88 G N -0.556 108.232 108.800 -0.019 0.000 2.646 88 G HA2 0.473 4.433 3.960 0.000 0.000 0.291 88 G HA3 0.473 4.433 3.960 0.000 0.000 0.291 88 G C -1.804 173.076 174.900 -0.033 0.000 1.445 88 G CA -0.434 44.653 45.100 -0.021 0.000 0.814 88 G HN -0.078 nan 8.290 nan 0.000 0.495 89 V N 0.192 120.081 119.914 -0.042 0.000 2.588 89 V HA 0.601 4.721 4.120 0.000 0.000 0.304 89 V C -0.365 175.671 176.094 -0.098 0.000 1.042 89 V CA -0.706 61.553 62.300 -0.068 0.000 0.877 89 V CB 1.737 33.517 31.823 -0.072 0.000 0.996 89 V HN 0.645 nan 8.190 nan 0.000 0.425 90 V N 6.279 126.128 119.914 -0.108 0.000 2.398 90 V HA 0.520 4.640 4.120 0.000 0.000 0.286 90 V C -0.231 175.748 176.094 -0.191 0.000 1.026 90 V CA -0.369 61.852 62.300 -0.131 0.000 0.868 90 V CB 1.712 33.485 31.823 -0.084 0.000 0.982 90 V HN 0.680 nan 8.190 nan 0.000 0.443 91 I N 4.558 124.935 120.570 -0.321 0.000 2.354 91 I HA 0.287 4.457 4.170 0.000 0.000 0.286 91 I C 0.562 176.549 176.117 -0.217 0.000 1.007 91 I CA -0.367 60.692 61.300 -0.402 0.000 1.167 91 I CB 1.901 39.344 38.000 -0.929 0.000 1.320 91 I HN 0.681 nan 8.210 nan 0.000 0.458 92 T N 2.583 117.091 114.554 -0.077 0.000 2.814 92 T HA 0.280 4.630 4.350 0.000 0.000 0.297 92 T C -0.344 174.424 174.700 0.113 0.000 0.956 92 T CA -0.171 61.941 62.100 0.020 0.000 1.123 92 T CB 0.827 69.701 68.868 0.010 0.000 0.902 92 T HN 0.556 nan 8.240 nan 0.000 0.528 93 H N 1.124 120.228 119.070 0.057 0.000 3.008 93 H HA 0.527 5.083 4.556 0.000 0.000 0.354 93 H C 0.288 175.677 175.328 0.101 0.000 1.252 93 H CA -0.526 55.591 56.048 0.114 0.000 1.117 93 H CB 1.941 31.869 29.762 0.276 0.000 1.857 93 H HN 0.937 nan 8.280 nan 0.000 0.547 94 G N -0.399 108.288 108.800 -0.187 0.000 2.599 94 G HA2 0.204 4.164 3.960 0.000 0.000 0.264 94 G HA3 0.204 4.164 3.960 0.000 0.000 0.264 94 G C 1.019 176.057 174.900 0.229 0.000 1.200 94 G CA 0.273 45.370 45.100 -0.004 0.000 0.896 94 G HN 0.652 nan 8.290 nan 0.000 0.536 95 T N -2.587 112.107 114.554 0.233 0.000 3.044 95 T HA -0.002 4.348 4.350 0.000 0.000 0.255 95 T C 1.383 176.284 174.700 0.334 0.000 1.073 95 T CA 1.176 63.518 62.100 0.403 0.000 1.125 95 T CB 0.015 69.143 68.868 0.433 0.000 0.908 95 T HN 0.293 nan 8.240 nan 0.000 0.480 96 D N 2.841 123.348 120.400 0.178 0.000 2.149 96 D HA -0.059 4.581 4.640 0.000 0.000 0.198 96 D C 1.672 178.048 176.300 0.126 0.000 0.990 96 D CA 1.927 55.992 54.000 0.108 0.000 0.839 96 D CB -0.356 40.472 40.800 0.047 0.000 0.948 96 D HN 0.712 nan 8.370 nan 0.000 0.460 97 T N -1.805 112.858 114.554 0.182 0.000 3.415 97 T HA 0.235 4.585 4.350 0.000 0.000 0.282 97 T C 0.928 175.759 174.700 0.219 0.000 1.007 97 T CA -0.437 61.772 62.100 0.181 0.000 0.958 97 T CB -0.225 68.731 68.868 0.145 0.000 1.171 97 T HN -0.132 nan 8.240 nan 0.000 0.500 98 L N 1.117 122.491 121.223 0.251 0.000 2.599 98 L HA 0.306 4.646 4.340 0.000 0.000 0.230 98 L C 1.093 177.993 176.870 0.049 0.000 1.141 98 L CA 0.959 55.856 54.840 0.095 0.000 0.877 98 L CB -0.309 41.839 42.059 0.148 0.000 1.009 98 L HN 0.172 nan 8.230 nan 0.000 0.447 99 D N -0.679 119.791 120.400 0.117 0.000 2.162 99 D HA -0.107 4.533 4.640 0.000 0.000 0.203 99 D C 1.829 178.135 176.300 0.011 0.000 0.967 99 D CA 0.935 54.979 54.000 0.074 0.000 0.840 99 D CB 0.348 41.192 40.800 0.073 0.000 0.972 99 D HN 0.361 nan 8.370 nan 0.000 0.482 100 E N 0.186 120.390 120.200 0.008 0.000 2.035 100 E HA 0.045 4.395 4.350 0.000 0.000 0.191 100 E C 2.188 178.763 176.600 -0.043 0.000 0.966 100 E CA 0.648 57.064 56.400 0.027 0.000 0.823 100 E CB -0.219 29.507 29.700 0.043 0.000 0.791 100 E HN -0.085 nan 8.360 nan 0.000 0.459 101 S N 1.429 117.016 115.700 -0.187 0.000 2.378 101 S HA -0.170 4.300 4.470 0.000 0.000 0.229 101 S C -0.900 173.353 174.600 -0.577 0.000 1.052 101 S CA 2.057 60.045 58.200 -0.354 0.000 1.084 101 S CB -1.362 61.516 63.200 -0.537 0.000 0.950 101 S HN 0.172 nan 8.310 nan 0.000 0.440 102 P HA -0.067 nan 4.420 nan 0.000 0.217 102 P C 1.178 178.337 177.300 -0.236 0.000 1.150 102 P CA 0.841 63.374 63.100 -0.945 0.000 0.832 102 P CB -0.061 31.147 31.700 -0.821 0.000 0.787 103 Y N -0.939 119.219 120.300 -0.237 0.000 2.373 103 Y HA -0.107 4.443 4.550 0.000 0.000 0.293 103 Y C 2.107 177.956 175.900 -0.085 0.000 1.129 103 Y CA 0.844 58.862 58.100 -0.137 0.000 1.226 103 Y CB -0.939 37.447 38.460 -0.123 0.000 1.000 103 Y HN -0.169 nan 8.280 nan 0.000 0.549 104 F N -0.198 119.617 119.950 -0.226 0.000 2.102 104 F HA -0.222 4.305 4.527 0.000 0.000 0.298 104 F C 1.720 177.392 175.800 -0.213 0.000 1.105 104 F CA 1.675 59.526 58.000 -0.247 0.000 1.239 104 F CB -0.458 38.463 39.000 -0.133 0.000 0.991 104 F HN 0.018 nan 8.300 nan 0.000 0.474 105 L N 0.415 121.716 121.223 0.129 0.000 2.291 105 L HA -0.130 4.210 4.340 0.000 0.000 0.214 105 L C 1.898 178.755 176.870 -0.022 0.000 1.120 105 L CA 1.172 56.076 54.840 0.108 0.000 0.799 105 L CB -1.249 40.979 42.059 0.282 0.000 0.925 105 L HN 0.172 nan 8.230 nan 0.000 0.446 106 N N -0.524 118.114 118.700 -0.103 0.000 2.381 106 N HA -0.121 4.619 4.740 0.000 0.000 0.182 106 N C 1.448 176.882 175.510 -0.126 0.000 1.025 106 N CA 1.139 54.131 53.050 -0.097 0.000 0.888 106 N CB 0.081 38.504 38.487 -0.106 0.000 0.965 106 N HN 0.337 nan 8.380 nan 0.000 0.438 107 L N -1.666 119.380 121.223 -0.294 0.000 2.609 107 L HA 0.215 4.555 4.340 0.000 0.000 0.230 107 L C 1.546 178.308 176.870 -0.179 0.000 1.087 107 L CA 0.806 55.495 54.840 -0.251 0.000 0.874 107 L CB 0.097 41.796 42.059 -0.600 0.000 1.114 107 L HN 0.210 nan 8.230 nan 0.000 0.488 108 T N -4.171 110.247 114.554 -0.226 0.000 2.990 108 T HA 0.191 4.541 4.350 0.000 0.000 0.250 108 T C 0.680 175.353 174.700 -0.045 0.000 1.041 108 T CA -0.095 61.907 62.100 -0.164 0.000 1.010 108 T CB 0.033 68.734 68.868 -0.278 0.000 1.003 108 T HN -0.100 nan 8.240 nan 0.000 0.499 109 V N 3.253 123.161 119.914 -0.010 0.000 2.521 109 V HA 0.245 4.365 4.120 0.000 0.000 0.286 109 V C 0.572 176.678 176.094 0.020 0.000 1.034 109 V CA -0.233 62.081 62.300 0.023 0.000 1.045 109 V CB 0.789 32.640 31.823 0.047 0.000 0.974 109 V HN 0.309 nan 8.190 nan 0.000 0.480 110 K N 3.308 123.717 120.400 0.014 0.000 2.969 110 K HA 0.347 4.667 4.320 0.000 0.000 0.222 110 K C 0.019 176.625 176.600 0.010 0.000 1.172 110 K CA 0.128 56.419 56.287 0.008 0.000 1.192 110 K CB 0.764 33.264 32.500 0.000 0.000 1.111 110 K HN 0.599 nan 8.250 nan 0.000 0.457 111 S N 0.857 116.568 115.700 0.019 0.000 2.550 111 S HA 0.193 4.663 4.470 0.000 0.000 0.270 111 S C -0.303 174.315 174.600 0.030 0.000 1.145 111 S CA -0.658 57.553 58.200 0.017 0.000 0.852 111 S CB 1.228 64.436 63.200 0.013 0.000 1.119 111 S HN 0.340 nan 8.310 nan 0.000 0.465 112 D N 1.823 122.237 120.400 0.024 0.000 2.339 112 D HA 0.087 4.727 4.640 0.000 0.000 0.217 112 D C -0.002 176.310 176.300 0.021 0.000 1.050 112 D CA 0.076 54.095 54.000 0.033 0.000 0.856 112 D CB -0.080 40.734 40.800 0.023 0.000 0.922 112 D HN 0.390 nan 8.370 nan 0.000 0.518 113 K N 1.485 121.894 120.400 0.014 0.000 2.436 113 K HA 0.193 4.513 4.320 0.000 0.000 0.275 113 K C -2.422 174.184 176.600 0.010 0.000 0.999 113 K CA -1.380 54.911 56.287 0.007 0.000 0.980 113 K CB 0.232 32.733 32.500 0.002 0.000 0.919 113 K HN 0.025 nan 8.250 nan 0.000 0.484 114 P HA -0.011 nan 4.420 nan 0.000 0.266 114 P C -0.959 176.346 177.300 0.008 0.000 1.215 114 P CA -0.079 63.028 63.100 0.012 0.000 0.763 114 P CB 0.515 32.225 31.700 0.017 0.000 0.806 115 V N 5.729 125.657 119.914 0.023 0.000 2.313 115 V HA 0.207 4.327 4.120 0.000 0.000 0.278 115 V C 0.099 176.222 176.094 0.049 0.000 1.017 115 V CA -0.507 61.803 62.300 0.018 0.000 0.823 115 V CB 1.678 33.535 31.823 0.057 0.000 1.010 115 V HN 0.212 nan 8.190 nan 0.000 0.443 116 V N 5.825 125.733 119.914 -0.010 0.000 2.350 116 V HA 0.458 4.578 4.120 0.000 0.000 0.285 116 V C -0.302 175.775 176.094 -0.028 0.000 1.014 116 V CA -0.554 61.763 62.300 0.029 0.000 0.831 116 V CB 1.199 33.028 31.823 0.010 0.000 1.000 116 V HN 0.605 nan 8.190 nan 0.000 0.433 117 F N 3.775 123.696 119.950 -0.047 0.000 2.399 117 F HA 0.570 5.097 4.527 -0.000 0.000 0.342 117 F C 0.320 176.077 175.800 -0.072 0.000 1.106 117 F CA 0.133 58.093 58.000 -0.067 0.000 1.196 117 F CB 1.588 40.517 39.000 -0.119 0.000 1.163 117 F HN 0.307 nan 8.300 nan 0.000 0.547 118 V N 2.798 122.766 119.914 0.090 0.000 2.925 118 V HA 0.937 5.057 4.120 0.000 0.000 0.311 118 V C -1.140 174.996 176.094 0.069 0.000 1.104 118 V CA -0.365 61.960 62.300 0.041 0.000 0.954 118 V CB 1.710 33.541 31.823 0.013 0.000 1.022 118 V HN 1.001 nan 8.190 nan 0.000 0.427 119 A N 4.198 127.041 122.820 0.039 0.000 2.567 119 A HA 1.085 5.405 4.320 0.000 0.000 0.289 119 A C -0.890 176.744 177.584 0.084 0.000 1.177 119 A CA -0.253 51.830 52.037 0.078 0.000 0.694 119 A CB 1.764 20.821 19.000 0.094 0.000 1.292 119 A HN 2.295 nan 8.150 nan 0.000 0.425 120 A N -0.419 122.468 122.820 0.112 0.000 2.488 120 A HA 0.598 4.918 4.320 0.000 0.000 0.298 120 A C 0.053 177.716 177.584 0.133 0.000 1.044 120 A CA -0.445 51.658 52.037 0.111 0.000 0.693 120 A CB 0.955 20.003 19.000 0.081 0.000 1.272 120 A HN 0.692 nan 8.150 nan 0.000 0.402 121 M N 0.574 120.254 119.600 0.134 0.000 2.388 121 M HA 0.112 4.592 4.480 0.000 0.000 0.265 121 M C 0.729 177.090 176.300 0.102 0.000 1.088 121 M CA 1.211 56.585 55.300 0.125 0.000 1.134 121 M CB -0.648 32.021 32.600 0.116 0.000 1.384 121 M HN 0.693 nan 8.290 nan 0.000 0.447 122 R N 0.769 121.320 120.500 0.085 0.000 2.589 122 R HA 0.398 4.738 4.340 0.000 0.000 0.293 122 R C -2.331 174.006 176.300 0.061 0.000 0.963 122 R CA -1.764 54.377 56.100 0.068 0.000 0.905 122 R CB 0.974 31.298 30.300 0.039 0.000 1.144 122 R HN -0.034 nan 8.270 nan 0.000 0.459 123 P HA -0.016 nan 4.420 nan 0.000 0.272 123 P C -0.021 177.275 177.300 -0.006 0.000 1.230 123 P CA 0.073 63.189 63.100 0.027 0.000 0.788 123 P CB 0.793 32.460 31.700 -0.054 0.000 0.949 124 A N 2.272 125.093 122.820 0.001 0.000 2.024 124 A HA -0.172 4.148 4.320 0.000 0.000 0.220 124 A C 1.900 179.469 177.584 -0.025 0.000 1.164 124 A CA 2.428 54.462 52.037 -0.005 0.000 0.643 124 A CB -1.871 17.131 19.000 0.003 0.000 0.806 124 A HN 0.685 nan 8.150 nan 0.000 0.451 125 T N -2.425 112.099 114.554 -0.050 0.000 3.067 125 T HA 0.461 4.811 4.350 0.000 0.000 0.261 125 T C 0.956 175.612 174.700 -0.073 0.000 1.110 125 T CA 0.500 62.561 62.100 -0.065 0.000 1.113 125 T CB -0.515 68.299 68.868 -0.091 0.000 0.917 125 T HN 0.640 nan 8.240 nan 0.000 0.499 126 A N 1.461 124.234 122.820 -0.078 0.000 2.406 126 A HA 0.551 4.871 4.320 0.000 0.000 0.243 126 A C 0.395 177.955 177.584 -0.040 0.000 1.082 126 A CA -0.671 51.325 52.037 -0.069 0.000 0.786 126 A CB -0.250 18.712 19.000 -0.063 0.000 1.029 126 A HN 0.561 nan 8.150 nan 0.000 0.495 127 I N 1.102 121.651 120.570 -0.034 0.000 2.598 127 I HA 0.032 4.202 4.170 0.000 0.000 0.284 127 I C 0.664 176.773 176.117 -0.014 0.000 1.140 127 I CA 0.628 61.914 61.300 -0.023 0.000 1.420 127 I CB 0.123 38.111 38.000 -0.020 0.000 1.387 127 I HN 0.754 nan 8.210 nan 0.000 0.553 128 S N 3.823 119.515 115.700 -0.012 0.000 3.706 128 S HA -0.180 4.290 4.470 0.000 0.000 0.363 128 S C 0.419 175.019 174.600 -0.000 0.000 0.999 128 S CA 0.328 58.524 58.200 -0.007 0.000 1.143 128 S CB -1.189 62.008 63.200 -0.004 0.000 0.902 128 S HN 0.914 nan 8.310 nan 0.000 0.476 129 A N 1.500 124.319 122.820 -0.002 0.000 2.548 129 A HA 0.324 4.644 4.320 0.000 0.000 0.247 129 A C 1.352 178.945 177.584 0.016 0.000 1.067 129 A CA 0.332 52.373 52.037 0.007 0.000 0.757 129 A CB 0.243 19.244 19.000 0.001 0.000 0.996 129 A HN 0.600 nan 8.150 nan 0.000 0.504 130 D N 3.187 123.604 120.400 0.029 0.000 2.317 130 D HA -0.062 4.578 4.640 0.000 0.000 0.211 130 D C 1.526 177.851 176.300 0.041 0.000 0.966 130 D CA 1.092 55.114 54.000 0.037 0.000 0.876 130 D CB -0.757 40.074 40.800 0.052 0.000 0.927 130 D HN 0.553 nan 8.370 nan 0.000 0.519 131 G N 2.208 111.033 108.800 0.042 0.000 2.553 131 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 131 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 131 G C -0.524 174.402 174.900 0.043 0.000 1.195 131 G CA 1.135 46.261 45.100 0.043 0.000 0.779 131 G HN 0.346 nan 8.290 nan 0.000 0.577 132 P HA -0.135 nan 4.420 nan 0.000 0.215 132 P C 1.992 179.328 177.300 0.061 0.000 1.157 132 P CA 1.522 64.645 63.100 0.038 0.000 0.874 132 P CB -0.109 31.599 31.700 0.013 0.000 0.790 133 M N -0.869 118.757 119.600 0.044 0.000 2.200 133 M HA -0.054 4.426 4.480 0.000 0.000 0.265 133 M C 1.437 177.801 176.300 0.107 0.000 1.066 133 M CA 1.704 57.042 55.300 0.063 0.000 1.127 133 M CB -1.210 31.403 32.600 0.021 0.000 1.379 133 M HN -0.232 nan 8.290 nan 0.000 0.420 134 N N 0.268 119.011 118.700 0.072 0.000 2.120 134 N HA -0.145 4.595 4.740 0.000 0.000 0.188 134 N C 1.618 177.165 175.510 0.061 0.000 1.024 134 N CA 1.380 54.466 53.050 0.059 0.000 0.852 134 N CB -0.689 37.827 38.487 0.047 0.000 1.003 134 N HN 0.340 nan 8.380 nan 0.000 0.424 135 L N -0.076 121.189 121.223 0.069 0.000 2.093 135 L HA -0.094 4.246 4.340 0.000 0.000 0.208 135 L C 2.086 178.998 176.870 0.069 0.000 1.085 135 L CA 1.415 56.288 54.840 0.055 0.000 0.755 135 L CB -0.877 41.214 42.059 0.052 0.000 0.904 135 L HN 0.183 nan 8.230 nan 0.000 0.435 136 Y N -0.124 120.171 120.300 -0.008 0.000 2.181 136 Y HA -0.116 4.434 4.550 0.000 0.000 0.288 136 Y C 2.259 178.151 175.900 -0.012 0.000 1.146 136 Y CA 1.911 60.005 58.100 -0.009 0.000 1.164 136 Y CB -0.638 37.817 38.460 -0.008 0.000 0.982 136 Y HN 0.199 nan 8.280 nan 0.000 0.515 137 G N -0.294 108.567 108.800 0.103 0.000 2.418 137 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 137 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 137 G C 1.788 176.653 174.900 -0.058 0.000 1.158 137 G CA 0.890 45.998 45.100 0.013 0.000 0.771 137 G HN 0.591 nan 8.290 nan 0.000 0.545 138 A N 0.126 122.925 122.820 -0.034 0.000 1.902 138 A HA 0.085 4.405 4.320 0.000 0.000 0.217 138 A C 2.596 180.140 177.584 -0.068 0.000 1.181 138 A CA 1.812 53.827 52.037 -0.037 0.000 0.623 138 A CB -0.644 18.343 19.000 -0.021 0.000 0.818 138 A HN 0.250 nan 8.150 nan 0.000 0.443 139 V N 0.281 120.134 119.914 -0.102 0.000 2.358 139 V HA -0.249 3.871 4.120 0.000 0.000 0.246 139 V C 2.532 178.530 176.094 -0.161 0.000 1.047 139 V CA 2.311 64.537 62.300 -0.124 0.000 1.035 139 V CB -0.621 31.123 31.823 -0.132 0.000 0.658 139 V HN 0.678 nan 8.190 nan 0.000 0.452 140 K N -0.044 120.207 120.400 -0.247 0.000 2.057 140 K HA -0.157 4.163 4.320 0.000 0.000 0.207 140 K C 2.066 178.594 176.600 -0.120 0.000 1.049 140 K CA 1.601 57.743 56.287 -0.241 0.000 0.931 140 K CB -0.139 32.161 32.500 -0.333 0.000 0.714 140 K HN 0.337 nan 8.250 nan 0.000 0.440 141 V N 1.181 121.045 119.914 -0.082 0.000 2.307 141 V HA -0.216 3.904 4.120 0.000 0.000 0.245 141 V C 2.413 178.515 176.094 0.014 0.000 1.045 141 V CA 1.977 64.271 62.300 -0.011 0.000 1.024 141 V CB -0.597 31.234 31.823 0.014 0.000 0.651 141 V HN 0.486 nan 8.190 nan 0.000 0.449 142 A N -0.215 122.595 122.820 -0.016 0.000 1.969 142 A HA -0.008 4.312 4.320 0.000 0.000 0.218 142 A C 2.283 179.855 177.584 -0.020 0.000 1.169 142 A CA 1.787 53.816 52.037 -0.014 0.000 0.635 142 A CB -0.531 18.449 19.000 -0.033 0.000 0.810 142 A HN 0.568 nan 8.150 nan 0.000 0.445 143 A N -0.854 121.943 122.820 -0.039 0.000 2.123 143 A HA 0.084 4.404 4.320 0.000 0.000 0.214 143 A C 0.878 178.449 177.584 -0.023 0.000 1.152 143 A CA 0.594 52.608 52.037 -0.039 0.000 0.728 143 A CB -0.184 18.779 19.000 -0.062 0.000 0.814 143 A HN 0.395 nan 8.150 nan 0.000 0.464 144 D N 0.095 120.490 120.400 -0.009 0.000 2.312 144 D HA 0.161 4.801 4.640 0.000 0.000 0.252 144 D C 0.696 177.012 176.300 0.026 0.000 1.150 144 D CA -0.157 53.850 54.000 0.013 0.000 0.870 144 D CB 0.848 41.672 40.800 0.039 0.000 1.153 144 D HN -0.052 nan 8.370 nan 0.000 0.457 145 K N 2.869 123.278 120.400 0.015 0.000 2.283 145 K HA -0.050 4.270 4.320 0.000 0.000 0.202 145 K C 0.931 177.536 176.600 0.009 0.000 1.048 145 K CA 0.429 56.721 56.287 0.008 0.000 0.948 145 K CB 0.064 32.565 32.500 0.001 0.000 0.742 145 K HN 0.428 nan 8.250 nan 0.000 0.458 146 N N 0.544 119.263 118.700 0.032 0.000 2.550 146 N HA -0.034 4.706 4.740 0.000 0.000 0.186 146 N C 1.050 176.531 175.510 -0.049 0.000 1.110 146 N CA 0.472 53.536 53.050 0.022 0.000 0.912 146 N CB 0.153 38.695 38.487 0.091 0.000 0.968 146 N HN -0.001 nan 8.380 nan 0.000 0.448 147 S N 0.178 115.888 115.700 0.017 0.000 2.562 147 S HA 0.125 4.595 4.470 0.000 0.000 0.221 147 S C 0.756 175.302 174.600 -0.090 0.000 0.975 147 S CA -0.057 58.121 58.200 -0.036 0.000 0.918 147 S CB 0.462 63.746 63.200 0.140 0.000 0.772 147 S HN 0.269 nan 8.310 nan 0.000 0.531 148 R N 0.721 121.185 120.500 -0.060 0.000 2.643 148 R HA 0.369 4.709 4.340 0.000 0.000 0.270 148 R C 1.247 177.521 176.300 -0.044 0.000 1.061 148 R CA 0.619 56.697 56.100 -0.037 0.000 1.107 148 R CB 0.041 30.330 30.300 -0.018 0.000 0.999 148 R HN 0.257 nan 8.270 nan 0.000 0.460 149 G N 1.760 110.562 108.800 0.004 0.000 2.198 149 G HA2 -0.335 3.625 3.960 0.000 0.000 0.260 149 G HA3 -0.335 3.625 3.960 0.000 0.000 0.260 149 G C 0.537 175.485 174.900 0.080 0.000 1.025 149 G CA 0.413 45.554 45.100 0.068 0.000 0.769 149 G HN 0.674 nan 8.290 nan 0.000 0.507 150 R N -0.316 120.151 120.500 -0.055 0.000 2.437 150 R HA 0.465 4.805 4.340 0.000 0.000 0.257 150 R C 1.431 177.475 176.300 -0.427 0.000 0.927 150 R CA 0.438 56.425 56.100 -0.188 0.000 1.078 150 R CB 0.653 30.820 30.300 -0.222 0.000 1.161 150 R HN 1.476 nan 8.270 nan 0.000 0.529 151 G N 0.819 109.347 108.800 -0.454 0.000 2.728 151 G HA2 -0.242 3.718 3.960 0.000 0.000 0.294 151 G HA3 -0.242 3.718 3.960 0.000 0.000 0.294 151 G C -0.451 174.363 174.900 -0.144 0.000 1.342 151 G CA -0.812 44.004 45.100 -0.473 0.000 0.866 151 G HN -0.012 nan 8.290 nan 0.000 0.534 152 V N 0.941 120.817 119.914 -0.063 0.000 2.585 152 V HA 0.416 4.536 4.120 0.000 0.000 0.296 152 V C 1.133 177.251 176.094 0.041 0.000 1.035 152 V CA 0.301 62.623 62.300 0.038 0.000 1.084 152 V CB 0.650 32.527 31.823 0.091 0.000 0.953 152 V HN 0.637 nan 8.190 nan 0.000 0.483 153 L N 5.347 126.626 121.223 0.093 0.000 2.334 153 L HA 0.715 5.055 4.340 0.000 0.000 0.272 153 L C -0.616 176.327 176.870 0.121 0.000 1.020 153 L CA -0.852 54.047 54.840 0.098 0.000 0.812 153 L CB 1.943 44.067 42.059 0.108 0.000 1.264 153 L HN 0.295 nan 8.230 nan 0.000 0.439 154 V N 2.550 122.513 119.914 0.082 0.000 2.443 154 V HA 0.363 4.483 4.120 0.000 0.000 0.293 154 V C -0.410 175.689 176.094 0.008 0.000 1.021 154 V CA -0.556 61.762 62.300 0.030 0.000 0.848 154 V CB 2.105 33.888 31.823 -0.066 0.000 0.998 154 V HN 0.422 nan 8.190 nan 0.000 0.424 155 V N 7.116 127.026 119.914 -0.008 0.000 2.350 155 V HA 0.639 4.759 4.120 0.000 0.000 0.285 155 V C -0.544 175.529 176.094 -0.034 0.000 1.014 155 V CA -0.281 62.010 62.300 -0.015 0.000 0.831 155 V CB 1.366 33.189 31.823 -0.000 0.000 1.000 155 V HN 0.664 nan 8.190 nan 0.000 0.433 156 L N 3.511 124.716 121.223 -0.030 0.000 2.466 156 L HA 0.566 4.906 4.340 0.000 0.000 0.258 156 L C 0.245 177.125 176.870 0.018 0.000 0.973 156 L CA -0.544 54.303 54.840 0.011 0.000 0.826 156 L CB 1.871 43.956 42.059 0.043 0.000 1.372 156 L HN 0.570 nan 8.230 nan 0.000 0.409 157 N N 1.970 120.689 118.700 0.031 0.000 2.727 157 N HA -0.224 4.516 4.740 0.000 0.000 0.249 157 N C -0.319 175.164 175.510 -0.046 0.000 1.048 157 N CA 1.183 54.240 53.050 0.011 0.000 0.714 157 N CB -0.823 37.689 38.487 0.041 0.000 0.959 157 N HN 0.798 nan 8.380 nan 0.000 0.544 158 D N -2.842 117.534 120.400 -0.041 0.000 3.059 158 D HA -0.227 4.413 4.640 0.000 0.000 0.220 158 D C -0.478 175.738 176.300 -0.141 0.000 1.169 158 D CA 1.070 55.034 54.000 -0.061 0.000 0.902 158 D CB -0.552 40.221 40.800 -0.045 0.000 1.116 158 D HN 0.514 nan 8.370 nan 0.000 0.417 159 R N 0.102 120.483 120.500 -0.199 0.000 2.664 159 R HA 0.682 5.022 4.340 0.000 0.000 0.286 159 R C 0.438 176.645 176.300 -0.155 0.000 0.967 159 R CA -0.731 55.150 56.100 -0.364 0.000 0.933 159 R CB 1.095 30.905 30.300 -0.817 0.000 1.146 159 R HN 0.067 nan 8.270 nan 0.000 0.468 160 I N 1.434 121.962 120.570 -0.071 0.000 2.428 160 I HA 0.334 4.504 4.170 0.000 0.000 0.279 160 I C 0.658 176.911 176.117 0.226 0.000 1.040 160 I CA -0.557 60.787 61.300 0.073 0.000 1.171 160 I CB 1.780 39.818 38.000 0.064 0.000 1.312 160 I HN 0.537 nan 8.210 nan 0.000 0.470 161 G N 3.028 111.979 108.800 0.252 0.000 2.410 161 G HA2 0.403 4.363 3.960 0.000 0.000 0.330 161 G HA3 0.403 4.363 3.960 0.000 0.000 0.330 161 G C -0.505 174.513 174.900 0.197 0.000 1.142 161 G CA -0.372 44.923 45.100 0.325 0.000 0.902 161 G HN 0.448 nan 8.290 nan 0.000 0.491 162 S N 0.006 115.821 115.700 0.192 0.000 2.565 162 S HA 0.402 4.872 4.470 0.000 0.000 0.276 162 S C 1.656 176.267 174.600 0.018 0.000 1.326 162 S CA 0.157 58.403 58.200 0.077 0.000 1.045 162 S CB 1.022 64.251 63.200 0.048 0.000 0.918 162 S HN 1.055 nan 8.310 nan 0.000 0.505 163 A N 4.517 127.323 122.820 -0.024 0.000 2.070 163 A HA -0.059 4.261 4.320 0.000 0.000 0.220 163 A C 2.047 179.623 177.584 -0.013 0.000 1.159 163 A CA 1.617 53.646 52.037 -0.013 0.000 0.656 163 A CB -0.494 18.506 19.000 -0.001 0.000 0.800 163 A HN 0.835 nan 8.150 nan 0.000 0.453 164 R N -1.354 119.049 120.500 -0.161 0.000 2.119 164 R HA 0.050 4.390 4.340 0.000 0.000 0.222 164 R C 0.915 176.908 176.300 -0.512 0.000 1.088 164 R CA 1.668 57.515 56.100 -0.423 0.000 0.984 164 R CB -0.461 29.444 30.300 -0.658 0.000 0.884 164 R HN 0.461 nan 8.270 nan 0.000 0.447 165 F N -1.247 118.685 119.950 -0.029 0.000 2.592 165 F HA 0.362 4.889 4.527 0.000 0.000 0.280 165 F C 0.660 176.450 175.800 -0.017 0.000 1.083 165 F CA -1.024 56.953 58.000 -0.038 0.000 1.365 165 F CB -0.436 38.548 39.000 -0.027 0.000 1.100 165 F HN -0.173 nan 8.300 nan 0.000 0.633 166 I N 1.392 122.081 120.570 0.198 0.000 2.648 166 I HA 0.229 4.399 4.170 0.000 0.000 0.284 166 I C 0.420 176.666 176.117 0.215 0.000 1.153 166 I CA 0.178 61.603 61.300 0.209 0.000 1.426 166 I CB 0.245 38.390 38.000 0.242 0.000 1.381 166 I HN 0.211 nan 8.210 nan 0.000 0.571 167 S N 5.777 121.627 115.700 0.250 0.000 2.570 167 S HA 0.442 4.912 4.470 0.000 0.000 0.270 167 S C -0.719 173.883 174.600 0.003 0.000 1.149 167 S CA -1.187 57.130 58.200 0.194 0.000 0.837 167 S CB 1.064 64.305 63.200 0.068 0.000 1.124 167 S HN 0.584 nan 8.310 nan 0.000 0.465 168 K N 1.484 121.730 120.400 -0.256 0.000 2.336 168 K HA 0.213 4.533 4.320 0.000 0.000 0.290 168 K C 1.174 177.592 176.600 -0.304 0.000 1.067 168 K CA 0.461 56.327 56.287 -0.702 0.000 0.962 168 K CB -0.007 32.140 32.500 -0.588 0.000 1.008 168 K HN 0.815 nan 8.250 nan 0.000 0.467 169 T N 0.492 114.895 114.554 -0.250 0.000 3.057 169 T HA 0.035 4.385 4.350 0.000 0.000 0.254 169 T C 0.558 175.194 174.700 -0.106 0.000 1.094 169 T CA -0.102 61.924 62.100 -0.123 0.000 1.088 169 T CB 0.068 68.893 68.868 -0.071 0.000 0.934 169 T HN 0.406 nan 8.240 nan 0.000 0.497 170 N N -0.162 118.454 118.700 -0.140 0.000 2.238 170 N HA 0.565 5.305 4.740 0.000 0.000 0.302 170 N C 0.893 176.340 175.510 -0.106 0.000 1.072 170 N CA 0.076 53.068 53.050 -0.095 0.000 0.792 170 N CB 2.203 40.651 38.487 -0.066 0.000 1.425 170 N HN 0.083 nan 8.380 nan 0.000 0.478 171 A N 1.711 124.489 122.820 -0.070 0.000 1.969 171 A HA -0.003 4.317 4.320 0.000 0.000 0.218 171 A C 1.129 178.688 177.584 -0.041 0.000 1.169 171 A CA 1.560 53.562 52.037 -0.058 0.000 0.635 171 A CB 0.001 18.974 19.000 -0.044 0.000 0.810 171 A HN 0.600 nan 8.150 nan 0.000 0.445 172 S N -1.416 114.266 115.700 -0.029 0.000 2.893 172 S HA 0.134 4.604 4.470 0.000 0.000 0.258 172 S C 0.372 174.975 174.600 0.006 0.000 1.034 172 S CA 0.189 58.386 58.200 -0.005 0.000 1.167 172 S CB 0.347 63.548 63.200 0.003 0.000 1.137 172 S HN 0.758 nan 8.310 nan 0.000 0.650 173 T N -0.243 114.308 114.554 -0.005 0.000 2.934 173 T HA 0.601 4.951 4.350 0.000 0.000 0.283 173 T C 1.207 175.926 174.700 0.031 0.000 1.005 173 T CA -0.765 61.341 62.100 0.011 0.000 1.041 173 T CB 0.764 69.635 68.868 0.005 0.000 1.042 173 T HN 0.026 nan 8.240 nan 0.000 0.505 174 L N 0.620 121.872 121.223 0.047 0.000 2.217 174 L HA 0.035 4.375 4.340 0.000 0.000 0.211 174 L C 1.962 178.890 176.870 0.098 0.000 1.107 174 L CA 1.150 56.035 54.840 0.074 0.000 0.783 174 L CB -0.382 41.712 42.059 0.058 0.000 0.919 174 L HN 0.815 nan 8.230 nan 0.000 0.442 175 D N -1.946 118.499 120.400 0.075 0.000 2.336 175 D HA -0.091 4.549 4.640 0.000 0.000 0.228 175 D C 1.664 178.021 176.300 0.095 0.000 1.120 175 D CA 0.322 54.380 54.000 0.096 0.000 0.839 175 D CB 0.019 40.864 40.800 0.075 0.000 0.932 175 D HN 0.003 nan 8.370 nan 0.000 0.509 176 T N -0.265 114.310 114.554 0.034 0.000 2.737 176 T HA -0.154 4.196 4.350 0.000 0.000 0.269 176 T C 0.348 174.946 174.700 -0.170 0.000 1.040 176 T CA 0.643 62.674 62.100 -0.114 0.000 1.142 176 T CB -0.563 68.150 68.868 -0.259 0.000 0.861 176 T HN 0.111 nan 8.240 nan 0.000 0.456 177 F N 2.895 122.912 119.950 0.112 0.000 2.468 177 F HA 0.383 4.910 4.527 0.000 0.000 0.356 177 F C 0.745 176.685 175.800 0.234 0.000 1.167 177 F CA -0.119 57.969 58.000 0.146 0.000 1.135 177 F CB 0.231 39.318 39.000 0.146 0.000 1.197 177 F HN -0.001 nan 8.300 nan 0.000 0.569 178 K N 1.875 122.411 120.400 0.226 0.000 2.433 178 K HA 0.909 5.229 4.320 0.000 0.000 0.252 178 K C -1.079 175.507 176.600 -0.023 0.000 1.015 178 K CA -1.416 54.927 56.287 0.093 0.000 0.860 178 K CB 2.339 34.866 32.500 0.044 0.000 1.359 178 K HN 0.330 nan 8.250 nan 0.000 0.452 179 A N 1.929 124.633 122.820 -0.193 0.000 3.007 179 A HA 0.299 4.619 4.320 0.000 0.000 0.314 179 A C -2.195 175.268 177.584 -0.202 0.000 1.153 179 A CA -1.136 50.812 52.037 -0.148 0.000 0.780 179 A CB 0.367 19.298 19.000 -0.116 0.000 1.258 179 A HN 0.437 nan 8.150 nan 0.000 0.460 180 P HA -0.213 nan 4.420 nan 0.000 0.217 180 P C 0.818 178.040 177.300 -0.131 0.000 1.151 180 P CA 1.498 64.529 63.100 -0.115 0.000 0.849 180 P CB 0.426 32.083 31.700 -0.072 0.000 0.787 181 E N -0.611 119.498 120.200 -0.151 0.000 2.385 181 E HA -0.042 4.308 4.350 0.000 0.000 0.194 181 E C 1.245 177.694 176.600 -0.251 0.000 1.013 181 E CA 0.732 57.031 56.400 -0.168 0.000 0.866 181 E CB 0.128 29.739 29.700 -0.148 0.000 0.832 181 E HN 0.416 nan 8.360 nan 0.000 0.500 182 E N -0.605 119.393 120.200 -0.336 0.000 2.541 182 E HA 0.254 4.604 4.350 0.000 0.000 0.219 182 E C 0.837 177.270 176.600 -0.280 0.000 0.922 182 E CA 0.444 56.573 56.400 -0.451 0.000 1.095 182 E CB 0.965 30.038 29.700 -1.045 0.000 1.112 182 E HN 0.182 nan 8.360 nan 0.000 0.516 183 G N 0.564 109.193 108.800 -0.285 0.000 2.575 183 G HA2 -0.312 3.648 3.960 0.000 0.000 0.267 183 G HA3 -0.312 3.648 3.960 0.000 0.000 0.267 183 G C -0.675 173.989 174.900 -0.393 0.000 1.264 183 G CA -0.006 44.890 45.100 -0.341 0.000 0.935 183 G HN 0.174 nan 8.290 nan 0.000 0.568 184 Y N -0.686 119.659 120.300 0.075 0.000 2.509 184 Y HA 0.621 5.171 4.550 0.000 0.000 0.341 184 Y C 1.599 177.578 175.900 0.133 0.000 1.038 184 Y CA -0.962 57.204 58.100 0.110 0.000 1.089 184 Y CB 1.602 40.115 38.460 0.089 0.000 1.241 184 Y HN 0.372 nan 8.280 nan 0.000 0.468 185 L N 1.306 122.732 121.223 0.339 0.000 2.156 185 L HA 0.126 4.466 4.340 0.000 0.000 0.208 185 L C 0.986 178.079 176.870 0.373 0.000 1.095 185 L CA 1.123 56.154 54.840 0.318 0.000 0.770 185 L CB -0.287 41.958 42.059 0.311 0.000 0.914 185 L HN 0.844 nan 8.230 nan 0.000 0.439 186 G N -1.129 107.834 108.800 0.272 0.000 2.608 186 G HA2 0.517 4.477 3.960 0.000 0.000 0.291 186 G HA3 0.517 4.477 3.960 0.000 0.000 0.291 186 G C -1.698 173.190 174.900 -0.020 0.000 1.425 186 G CA -0.043 45.096 45.100 0.064 0.000 0.787 186 G HN -0.145 nan 8.290 nan 0.000 0.484 187 V N -2.337 117.541 119.914 -0.060 0.000 3.040 187 V HA 0.830 4.950 4.120 0.000 0.000 0.312 187 V C -0.628 175.454 176.094 -0.021 0.000 1.115 187 V CA -1.240 61.022 62.300 -0.062 0.000 0.998 187 V CB 1.941 33.737 31.823 -0.045 0.000 1.042 187 V HN 0.753 nan 8.190 nan 0.000 0.433 188 I N 4.014 124.572 120.570 -0.020 0.000 2.405 188 I HA 0.511 4.681 4.170 0.000 0.000 0.280 188 I C -1.073 175.087 176.117 0.070 0.000 1.027 188 I CA -0.268 61.047 61.300 0.026 0.000 1.161 188 I CB 1.291 39.290 38.000 -0.003 0.000 1.300 188 I HN 0.378 nan 8.210 nan 0.000 0.463 189 I N 4.694 125.363 120.570 0.165 0.000 2.436 189 I HA 0.358 4.528 4.170 0.000 0.000 0.289 189 I C 0.982 177.202 176.117 0.171 0.000 1.010 189 I CA -0.577 60.800 61.300 0.128 0.000 1.098 189 I CB 1.250 39.273 38.000 0.039 0.000 1.266 189 I HN 0.816 nan 8.210 nan 0.000 0.434 190 G N 5.146 114.003 108.800 0.096 0.000 2.323 190 G HA2 -0.280 3.680 3.960 0.000 0.000 0.292 190 G HA3 -0.280 3.680 3.960 0.000 0.000 0.292 190 G C 0.511 175.464 174.900 0.088 0.000 1.040 190 G CA 0.759 45.908 45.100 0.082 0.000 0.942 190 G HN 0.902 nan 8.290 nan 0.000 0.506 191 D N -1.897 118.561 120.400 0.096 0.000 2.772 191 D HA -0.161 4.479 4.640 0.000 0.000 0.233 191 D C 0.341 176.674 176.300 0.055 0.000 1.143 191 D CA 1.911 55.980 54.000 0.115 0.000 0.700 191 D CB -0.407 40.463 40.800 0.117 0.000 1.076 191 D HN 0.648 nan 8.370 nan 0.000 0.430 192 K N 0.155 120.575 120.400 0.034 0.000 2.468 192 K HA 0.491 4.811 4.320 0.000 0.000 0.252 192 K C 0.034 176.524 176.600 -0.183 0.000 0.932 192 K CA -0.729 55.491 56.287 -0.112 0.000 0.794 192 K CB 1.573 33.969 32.500 -0.174 0.000 1.241 192 K HN 0.096 nan 8.250 nan 0.000 0.428 193 I N 2.864 123.251 120.570 -0.305 0.000 2.331 193 I HA 0.238 4.408 4.170 0.000 0.000 0.292 193 I C -0.658 175.183 176.117 -0.459 0.000 0.998 193 I CA -0.701 60.412 61.300 -0.312 0.000 1.267 193 I CB 0.438 38.266 38.000 -0.287 0.000 1.386 193 I HN 0.387 nan 8.210 nan 0.000 0.476 194 Y N 5.999 126.169 120.300 -0.217 0.000 2.575 194 Y HA 0.360 4.910 4.550 0.000 0.000 0.326 194 Y C -0.480 175.330 175.900 -0.151 0.000 0.979 194 Y CA -0.636 57.390 58.100 -0.123 0.000 1.286 194 Y CB 0.488 38.913 38.460 -0.058 0.000 1.093 194 Y HN 0.385 nan 8.280 nan 0.000 0.501 195 Y N 2.494 122.868 120.300 0.124 0.000 2.377 195 Y HA 0.090 4.640 4.550 0.000 0.000 0.330 195 Y C 1.225 177.193 175.900 0.114 0.000 1.108 195 Y CA 0.436 58.598 58.100 0.103 0.000 1.308 195 Y CB 1.020 39.518 38.460 0.063 0.000 1.216 195 Y HN 0.637 nan 8.280 nan 0.000 0.518 196 Q N 0.886 120.860 119.800 0.289 0.000 2.534 196 Q HA 0.102 4.442 4.340 0.000 0.000 0.252 196 Q C 0.005 176.102 176.000 0.162 0.000 0.850 196 Q CA 0.451 56.369 55.803 0.192 0.000 0.974 196 Q CB 1.089 29.919 28.738 0.153 0.000 1.205 196 Q HN 0.754 nan 8.270 nan 0.000 0.593 197 T N -1.108 113.555 114.554 0.182 0.000 2.916 197 T HA 0.683 5.033 4.350 0.000 0.000 0.292 197 T C -0.695 174.087 174.700 0.135 0.000 1.055 197 T CA -0.914 61.269 62.100 0.139 0.000 1.009 197 T CB 2.523 71.465 68.868 0.123 0.000 1.118 197 T HN -0.061 nan 8.240 nan 0.000 0.497 198 R N 0.588 121.151 120.500 0.106 0.000 2.670 198 R HA 0.532 4.872 4.340 0.000 0.000 0.289 198 R C -0.973 175.402 176.300 0.125 0.000 0.965 198 R CA -1.107 55.043 56.100 0.084 0.000 0.899 198 R CB 1.877 32.209 30.300 0.053 0.000 1.173 198 R HN 0.598 nan 8.270 nan 0.000 0.456 199 L N 2.481 123.771 121.223 0.112 0.000 2.477 199 L HA 0.038 4.378 4.340 0.000 0.000 0.272 199 L C 0.033 177.003 176.870 0.167 0.000 1.157 199 L CA 0.655 55.584 54.840 0.149 0.000 0.889 199 L CB 0.232 42.287 42.059 -0.006 0.000 1.158 199 L HN 0.515 nan 8.230 nan 0.000 0.473 200 D N 4.453 124.969 120.400 0.193 0.000 3.168 200 D HA 0.214 4.854 4.640 0.000 0.000 0.255 200 D C -0.605 175.770 176.300 0.125 0.000 1.314 200 D CA 0.072 54.156 54.000 0.141 0.000 0.900 200 D CB -0.019 40.856 40.800 0.124 0.000 1.072 200 D HN 0.346 nan 8.370 nan 0.000 0.487 201 K N -0.593 119.876 120.400 0.114 0.000 2.480 201 K HA 0.387 4.707 4.320 0.000 0.000 0.258 201 K C -0.750 175.841 176.600 -0.014 0.000 0.990 201 K CA -1.025 55.290 56.287 0.047 0.000 0.857 201 K CB 1.831 34.362 32.500 0.052 0.000 1.384 201 K HN -0.208 nan 8.250 nan 0.000 0.446 202 V N 2.798 122.577 119.914 -0.226 0.000 2.521 202 V HA 0.163 4.283 4.120 0.000 0.000 0.286 202 V C -0.085 175.898 176.094 -0.185 0.000 1.034 202 V CA 0.059 62.117 62.300 -0.403 0.000 1.045 202 V CB -0.265 31.039 31.823 -0.864 0.000 0.974 202 V HN 0.915 nan 8.190 nan 0.000 0.480 203 H N 0.693 119.716 119.070 -0.078 0.000 2.990 203 H HA 0.643 5.199 4.556 0.000 0.000 0.343 203 H C 0.607 175.942 175.328 0.012 0.000 1.270 203 H CA -0.164 55.887 56.048 0.006 0.000 1.118 203 H CB 0.894 30.646 29.762 -0.016 0.000 1.861 203 H HN 0.694 nan 8.280 nan 0.000 0.544 204 T N -1.862 112.814 114.554 0.203 0.000 13.082 204 T HA -0.429 3.921 4.350 0.000 0.000 0.408 204 T C 1.876 176.596 174.700 0.034 0.000 1.453 204 T CA 4.027 66.202 62.100 0.125 0.000 2.302 204 T CB -2.563 66.422 68.868 0.196 0.000 2.735 204 T HN 1.401 nan 8.240 nan 0.000 0.568 205 T N 0.210 114.765 114.554 0.002 0.000 2.803 205 T HA -0.064 4.286 4.350 0.000 0.000 0.269 205 T C 2.002 176.668 174.700 -0.057 0.000 1.052 205 T CA 1.644 63.727 62.100 -0.029 0.000 1.136 205 T CB -0.456 68.392 68.868 -0.033 0.000 0.864 205 T HN 0.750 nan 8.240 nan 0.000 0.467 206 R N 0.996 121.432 120.500 -0.107 0.000 2.317 206 R HA 0.305 4.646 4.340 0.000 0.000 0.208 206 R C 1.050 177.323 176.300 -0.045 0.000 0.914 206 R CA -0.094 55.942 56.100 -0.107 0.000 1.060 206 R CB 0.137 30.328 30.300 -0.183 0.000 1.015 206 R HN 0.328 nan 8.270 nan 0.000 0.498 207 S N 0.448 116.164 115.700 0.026 0.000 2.564 207 S HA 0.059 4.529 4.470 0.000 0.000 0.278 207 S C 1.391 175.980 174.600 -0.020 0.000 1.333 207 S CA -0.598 57.703 58.200 0.167 0.000 1.048 207 S CB 1.330 64.672 63.200 0.236 0.000 0.900 207 S HN 0.152 nan 8.310 nan 0.000 0.505 208 V N 2.825 122.615 119.914 -0.206 0.000 3.406 208 V HA 0.400 4.520 4.120 0.000 0.000 0.263 208 V C 0.110 175.909 176.094 -0.491 0.000 1.172 208 V CA 0.113 62.193 62.300 -0.367 0.000 1.140 208 V CB -1.107 30.477 31.823 -0.399 0.000 0.784 208 V HN 0.650 nan 8.190 nan 0.000 0.467 209 F N 2.319 122.118 119.950 -0.253 0.000 2.445 209 F HA 0.643 5.171 4.527 0.000 0.000 0.359 209 F C 0.223 175.892 175.800 -0.218 0.000 1.101 209 F CA -0.617 57.198 58.000 -0.309 0.000 1.177 209 F CB 0.514 39.227 39.000 -0.478 0.000 1.110 209 F HN 0.050 nan 8.300 nan 0.000 0.522 210 D N 2.470 122.861 120.400 -0.015 0.000 2.788 210 D HA 0.341 4.981 4.640 0.000 0.000 0.247 210 D C -0.103 176.185 176.300 -0.020 0.000 1.236 210 D CA -0.473 53.511 54.000 -0.028 0.000 0.898 210 D CB 1.855 42.638 40.800 -0.030 0.000 1.401 210 D HN 0.289 nan 8.370 nan 0.000 0.549 211 V N 1.343 121.245 119.914 -0.020 0.000 3.214 211 V HA 0.218 4.338 4.120 0.000 0.000 0.330 211 V C 1.436 177.550 176.094 0.033 0.000 1.403 211 V CA 0.052 62.358 62.300 0.011 0.000 1.143 211 V CB -0.090 31.751 31.823 0.032 0.000 1.098 211 V HN 0.461 nan 8.190 nan 0.000 0.463 212 T N 1.816 116.382 114.554 0.021 0.000 2.737 212 T HA -0.135 4.215 4.350 0.000 0.000 0.269 212 T C 1.237 175.951 174.700 0.023 0.000 1.040 212 T CA 2.255 64.369 62.100 0.023 0.000 1.142 212 T CB -0.338 68.538 68.868 0.013 0.000 0.861 212 T HN 0.632 nan 8.240 nan 0.000 0.456 213 N N 1.208 119.920 118.700 0.019 0.000 2.389 213 N HA 0.240 4.980 4.740 0.000 0.000 0.260 213 N C -1.042 174.481 175.510 0.023 0.000 1.191 213 N CA 0.027 53.088 53.050 0.019 0.000 0.885 213 N CB 1.195 39.689 38.487 0.013 0.000 1.162 213 N HN 0.191 nan 8.380 nan 0.000 0.512 214 V N 1.117 121.050 119.914 0.032 0.000 2.370 214 V HA 0.190 4.310 4.120 0.000 0.000 0.283 214 V C 0.549 176.668 176.094 0.042 0.000 1.023 214 V CA -0.507 61.815 62.300 0.037 0.000 0.857 214 V CB 2.108 33.957 31.823 0.045 0.000 0.985 214 V HN 0.023 nan 8.190 nan 0.000 0.443 215 D N 2.677 123.097 120.400 0.034 0.000 2.216 215 D HA 0.086 4.726 4.640 0.000 0.000 0.208 215 D C 0.718 177.038 176.300 0.033 0.000 0.960 215 D CA 0.975 54.994 54.000 0.031 0.000 0.861 215 D CB 0.567 41.381 40.800 0.024 0.000 0.985 215 D HN 0.468 nan 8.370 nan 0.000 0.493 216 K N 0.259 120.681 120.400 0.037 0.000 2.535 216 K HA 0.371 4.691 4.320 0.000 0.000 0.251 216 K C -1.288 175.340 176.600 0.046 0.000 0.942 216 K CA -0.498 55.812 56.287 0.037 0.000 0.798 216 K CB 1.670 34.188 32.500 0.030 0.000 1.267 216 K HN -0.157 nan 8.250 nan 0.000 0.434 217 L N 4.093 125.349 121.223 0.055 0.000 2.399 217 L HA 0.470 4.810 4.340 0.000 0.000 0.266 217 L C -1.949 174.951 176.870 0.051 0.000 1.114 217 L CA -2.147 52.730 54.840 0.063 0.000 0.804 217 L CB 0.795 42.911 42.059 0.096 0.000 1.146 217 L HN 0.541 nan 8.230 nan 0.000 0.451 218 P HA 0.099 nan 4.420 nan 0.000 0.268 218 P C -0.894 176.437 177.300 0.051 0.000 1.205 218 P CA -0.279 62.851 63.100 0.049 0.000 0.771 218 P CB 0.655 32.385 31.700 0.050 0.000 0.858 219 A N 3.007 125.858 122.820 0.051 0.000 2.409 219 A HA 0.446 4.766 4.320 0.000 0.000 0.262 219 A C -0.310 177.307 177.584 0.055 0.000 1.113 219 A CA -0.097 51.970 52.037 0.049 0.000 0.790 219 A CB 0.030 19.059 19.000 0.048 0.000 1.046 219 A HN 0.386 nan 8.150 nan 0.000 0.496 220 V N 4.001 123.948 119.914 0.054 0.000 2.577 220 V HA 0.315 4.435 4.120 0.000 0.000 0.303 220 V C -0.929 175.197 176.094 0.053 0.000 1.042 220 V CA -0.832 61.505 62.300 0.062 0.000 0.872 220 V CB 1.908 33.776 31.823 0.076 0.000 0.998 220 V HN 0.942 nan 8.190 nan 0.000 0.423 221 D N 3.400 123.830 120.400 0.050 0.000 2.277 221 D HA 0.641 5.281 4.640 0.000 0.000 0.250 221 D C -0.426 175.902 176.300 0.047 0.000 1.032 221 D CA -0.156 53.864 54.000 0.034 0.000 0.947 221 D CB 2.242 43.050 40.800 0.014 0.000 1.159 221 D HN 0.345 nan 8.370 nan 0.000 0.460 222 I N 1.561 122.155 120.570 0.040 0.000 2.418 222 I HA 0.356 4.526 4.170 0.000 0.000 0.287 222 I C -0.363 175.785 176.117 0.053 0.000 1.008 222 I CA -0.586 60.750 61.300 0.061 0.000 1.104 222 I CB 1.413 39.454 38.000 0.069 0.000 1.264 222 I HN 0.051 nan 8.210 nan 0.000 0.438 223 I N 6.006 126.615 120.570 0.065 0.000 2.378 223 I HA 0.279 4.449 4.170 0.000 0.000 0.291 223 I C -0.672 175.562 176.117 0.195 0.000 0.992 223 I CA -0.815 60.514 61.300 0.047 0.000 1.154 223 I CB 1.578 39.429 38.000 -0.249 0.000 1.315 223 I HN 0.429 nan 8.210 nan 0.000 0.448 224 Y N 4.287 124.649 120.300 0.103 0.000 2.336 224 Y HA 0.489 5.039 4.550 0.000 0.000 0.331 224 Y C 0.740 176.803 175.900 0.272 0.000 1.211 224 Y CA -0.087 58.102 58.100 0.148 0.000 1.346 224 Y CB 1.418 39.978 38.460 0.168 0.000 1.271 224 Y HN 0.552 nan 8.280 nan 0.000 0.538 225 G N 4.870 113.544 108.800 -0.211 0.000 2.368 225 G HA2 0.508 4.468 3.960 0.000 0.000 0.320 225 G HA3 0.508 4.468 3.960 0.000 0.000 0.320 225 G C -2.005 172.933 174.900 0.065 0.000 1.158 225 G CA -0.364 44.711 45.100 -0.042 0.000 0.912 225 G HN 0.705 nan 8.290 nan 0.000 0.456 226 Y N -1.391 118.937 120.300 0.047 0.000 2.788 226 Y HA 0.529 5.079 4.550 0.000 0.000 0.335 226 Y C -0.279 175.661 175.900 0.067 0.000 1.287 226 Y CA -1.606 56.534 58.100 0.067 0.000 1.068 226 Y CB 0.587 39.147 38.460 0.167 0.000 1.340 226 Y HN 0.462 nan 8.280 nan 0.000 0.449 227 Q N 1.704 121.632 119.800 0.214 0.000 2.300 227 Q HA 0.136 4.476 4.340 0.000 0.000 0.280 227 Q C -0.697 175.353 176.000 0.082 0.000 1.033 227 Q CA 1.118 56.984 55.803 0.106 0.000 0.903 227 Q CB 0.093 28.902 28.738 0.119 0.000 1.195 227 Q HN 0.731 nan 8.270 nan 0.000 0.386 228 D N 1.238 121.630 120.400 -0.013 0.000 2.945 228 D HA -0.142 4.498 4.640 0.000 0.000 0.225 228 D C -0.725 175.484 176.300 -0.153 0.000 1.158 228 D CA 1.055 55.038 54.000 -0.027 0.000 0.805 228 D CB -0.913 39.923 40.800 0.060 0.000 1.098 228 D HN 0.741 nan 8.370 nan 0.000 0.426 229 D N 0.586 120.742 120.400 -0.407 0.000 2.450 229 D HA 0.152 4.792 4.640 0.000 0.000 0.247 229 D C -2.168 173.929 176.300 -0.338 0.000 1.162 229 D CA -0.946 52.630 54.000 -0.707 0.000 0.879 229 D CB 0.553 40.846 40.800 -0.844 0.000 1.163 229 D HN 0.090 nan 8.370 nan 0.000 0.472 230 P HA 0.057 nan 4.420 nan 0.000 0.271 230 P C 0.341 177.456 177.300 -0.308 0.000 1.216 230 P CA -0.180 62.624 63.100 -0.494 0.000 0.776 230 P CB 1.219 32.208 31.700 -1.186 0.000 0.881 231 E N 2.430 122.530 120.200 -0.166 0.000 2.285 231 E HA -0.160 4.190 4.350 0.000 0.000 0.194 231 E C 1.186 177.873 176.600 0.145 0.000 0.997 231 E CA 0.525 56.958 56.400 0.055 0.000 0.845 231 E CB -0.291 29.418 29.700 0.014 0.000 0.782 231 E HN 0.540 nan 8.360 nan 0.000 0.491 232 Y N -1.144 119.233 120.300 0.128 0.000 2.497 232 Y HA -0.031 4.519 4.550 -0.000 0.000 0.292 232 Y C 1.820 177.773 175.900 0.088 0.000 1.137 232 Y CA 0.333 58.493 58.100 0.100 0.000 1.285 232 Y CB -0.382 38.119 38.460 0.069 0.000 0.991 232 Y HN 0.009 nan 8.280 nan 0.000 0.556 233 M N -0.430 119.189 119.600 0.032 0.000 2.200 233 M HA -0.121 4.359 4.480 0.000 0.000 0.265 233 M C 1.512 177.764 176.300 -0.081 0.000 1.066 233 M CA 1.370 56.647 55.300 -0.038 0.000 1.127 233 M CB -1.282 31.183 32.600 -0.224 0.000 1.379 233 M HN 0.432 nan 8.290 nan 0.000 0.420 234 Y N 0.875 121.196 120.300 0.034 0.000 2.263 234 Y HA -0.178 4.372 4.550 -0.000 0.000 0.292 234 Y C 2.238 178.175 175.900 0.061 0.000 1.130 234 Y CA 0.939 59.059 58.100 0.032 0.000 1.179 234 Y CB -0.607 37.845 38.460 -0.013 0.000 0.998 234 Y HN 0.276 nan 8.280 nan 0.000 0.532 235 D N -0.060 120.479 120.400 0.230 0.000 2.144 235 D HA -0.159 4.481 4.640 0.000 0.000 0.199 235 D C 2.253 178.651 176.300 0.164 0.000 0.984 235 D CA 1.370 55.474 54.000 0.174 0.000 0.834 235 D CB -0.457 40.446 40.800 0.173 0.000 0.955 235 D HN 0.349 nan 8.370 nan 0.000 0.465 236 A N 0.484 123.413 122.820 0.180 0.000 1.930 236 A HA -0.125 4.195 4.320 0.000 0.000 0.217 236 A C 2.437 180.170 177.584 0.248 0.000 1.175 236 A CA 1.609 53.776 52.037 0.216 0.000 0.627 236 A CB -0.394 18.704 19.000 0.164 0.000 0.815 236 A HN 0.144 nan 8.150 nan 0.000 0.443 237 S N -0.237 115.551 115.700 0.147 0.000 2.371 237 S HA -0.044 4.426 4.470 0.000 0.000 0.224 237 S C 1.787 176.474 174.600 0.145 0.000 1.029 237 S CA 1.288 59.563 58.200 0.126 0.000 0.978 237 S CB -0.424 62.821 63.200 0.075 0.000 0.833 237 S HN 0.551 nan 8.310 nan 0.000 0.466 238 I N 1.624 122.274 120.570 0.133 0.000 2.202 238 I HA -0.194 3.976 4.170 0.000 0.000 0.242 238 I C 2.525 178.688 176.117 0.076 0.000 1.091 238 I CA 1.168 62.528 61.300 0.099 0.000 1.368 238 I CB -0.292 37.761 38.000 0.088 0.000 1.058 238 I HN 0.234 nan 8.210 nan 0.000 0.410 239 K N 0.719 121.164 120.400 0.074 0.000 2.063 239 K HA -0.231 4.089 4.320 0.000 0.000 0.208 239 K C 1.671 178.192 176.600 -0.130 0.000 1.048 239 K CA 1.832 58.098 56.287 -0.034 0.000 0.928 239 K CB -0.139 32.324 32.500 -0.063 0.000 0.713 239 K HN 0.411 nan 8.250 nan 0.000 0.442 240 H N -1.104 117.987 119.070 0.034 0.000 2.533 240 H HA 0.201 4.757 4.556 0.000 0.000 0.271 240 H C 0.534 175.880 175.328 0.030 0.000 1.000 240 H CA 0.610 56.676 56.048 0.030 0.000 1.149 240 H CB 0.587 30.366 29.762 0.028 0.000 1.375 240 H HN 0.505 nan 8.280 nan 0.000 0.582 241 G N 1.400 110.262 108.800 0.103 0.000 2.338 241 G HA2 -0.269 3.691 3.960 0.000 0.000 0.296 241 G HA3 -0.269 3.691 3.960 0.000 0.000 0.296 241 G C 0.376 175.324 174.900 0.081 0.000 1.040 241 G CA 0.296 45.441 45.100 0.074 0.000 1.004 241 G HN 0.492 nan 8.290 nan 0.000 0.509 242 V N -2.798 117.170 119.914 0.090 0.000 2.924 242 V HA 0.606 4.726 4.120 0.000 0.000 0.305 242 V C 1.344 177.480 176.094 0.069 0.000 1.073 242 V CA -0.170 62.177 62.300 0.077 0.000 1.098 242 V CB 1.388 33.256 31.823 0.075 0.000 1.000 242 V HN 0.122 nan 8.190 nan 0.000 0.484 243 K N 2.382 122.821 120.400 0.065 0.000 2.314 243 K HA 0.315 4.635 4.320 0.000 0.000 0.198 243 K C 0.674 177.316 176.600 0.070 0.000 1.045 243 K CA 1.052 57.377 56.287 0.064 0.000 0.988 243 K CB 0.405 32.941 32.500 0.060 0.000 0.783 243 K HN 0.999 nan 8.250 nan 0.000 0.484 244 G N 0.419 109.264 108.800 0.075 0.000 2.690 244 G HA2 0.679 4.639 3.960 0.000 0.000 0.293 244 G HA3 0.679 4.639 3.960 0.000 0.000 0.293 244 G C -1.363 173.588 174.900 0.085 0.000 1.399 244 G CA -0.608 44.541 45.100 0.083 0.000 0.890 244 G HN -0.007 nan 8.290 nan 0.000 0.485 245 I N 0.777 121.403 120.570 0.092 0.000 2.534 245 I HA 0.311 4.481 4.170 0.000 0.000 0.288 245 I C -0.690 175.496 176.117 0.114 0.000 1.077 245 I CA -0.974 60.389 61.300 0.104 0.000 1.051 245 I CB 2.516 40.596 38.000 0.134 0.000 1.234 245 I HN 0.142 nan 8.210 nan 0.000 0.425 246 V N 6.279 126.263 119.914 0.116 0.000 2.370 246 V HA 0.204 4.324 4.120 0.000 0.000 0.279 246 V C -0.809 175.386 176.094 0.168 0.000 1.029 246 V CA -0.609 61.764 62.300 0.120 0.000 0.870 246 V CB 1.365 33.252 31.823 0.106 0.000 0.984 246 V HN 0.485 nan 8.190 nan 0.000 0.451 247 Y N 5.040 125.362 120.300 0.036 0.000 2.454 247 Y HA 0.603 5.153 4.550 0.000 0.000 0.345 247 Y C 0.566 176.467 175.900 0.001 0.000 0.970 247 Y CA -1.325 56.801 58.100 0.044 0.000 1.204 247 Y CB 0.861 39.364 38.460 0.073 0.000 1.122 247 Y HN 0.685 nan 8.280 nan 0.000 0.514 248 A N 6.051 128.658 122.820 -0.355 0.000 2.906 248 A HA 0.445 4.765 4.320 0.000 0.000 0.289 248 A C 0.868 177.895 177.584 -0.929 0.000 1.675 248 A CA 0.248 52.009 52.037 -0.460 0.000 1.372 248 A CB -1.241 17.634 19.000 -0.207 0.000 1.091 248 A HN 0.987 nan 8.150 nan 0.000 0.579 249 G N 1.261 109.433 108.800 -1.046 0.000 2.539 249 G HA2 0.449 4.409 3.960 0.000 0.000 0.258 249 G HA3 0.449 4.409 3.960 0.000 0.000 0.258 249 G C 0.185 174.805 174.900 -0.467 0.000 1.202 249 G CA -0.756 43.716 45.100 -1.047 0.000 0.851 249 G HN 0.638 nan 8.290 nan 0.000 0.556 250 M N 1.944 121.389 119.600 -0.258 0.000 2.217 250 M HA 0.319 4.799 4.480 0.000 0.000 0.352 250 M C 1.362 177.615 176.300 -0.078 0.000 1.376 250 M CA 1.328 56.550 55.300 -0.130 0.000 1.107 250 M CB 0.409 32.988 32.600 -0.034 0.000 1.723 250 M HN 1.089 nan 8.290 nan 0.000 0.461 251 G N 2.772 111.528 108.800 -0.073 0.000 2.591 251 G HA2 -0.299 3.661 3.960 0.000 0.000 0.298 251 G HA3 -0.299 3.661 3.960 0.000 0.000 0.298 251 G C 0.200 175.072 174.900 -0.046 0.000 1.195 251 G CA 0.029 45.103 45.100 -0.044 0.000 0.989 251 G HN 1.061 nan 8.290 nan 0.000 0.551 252 A N 0.962 123.769 122.820 -0.021 0.000 3.074 252 A HA 0.630 4.950 4.320 0.000 0.000 0.251 252 A C 1.976 179.559 177.584 -0.000 0.000 1.695 252 A CA 1.441 53.472 52.037 -0.011 0.000 1.343 252 A CB -1.346 17.656 19.000 0.003 0.000 1.078 252 A HN 2.825 nan 8.150 nan 0.000 0.644 253 G N 0.055 108.840 108.800 -0.025 0.000 2.198 253 G HA2 -0.238 3.722 3.960 0.000 0.000 0.260 253 G HA3 -0.238 3.722 3.960 0.000 0.000 0.260 253 G C 0.318 175.310 174.900 0.153 0.000 1.025 253 G CA 0.373 45.486 45.100 0.021 0.000 0.769 253 G HN 0.791 nan 8.290 nan 0.000 0.507 254 S N -0.429 115.331 115.700 0.101 0.000 2.533 254 S HA 0.478 4.948 4.470 0.000 0.000 0.282 254 S C 0.774 175.501 174.600 0.212 0.000 1.304 254 S CA 0.057 58.324 58.200 0.112 0.000 1.063 254 S CB 1.788 65.016 63.200 0.048 0.000 0.881 254 S HN 1.506 nan 8.310 nan 0.000 0.493 255 V N 1.497 121.468 119.914 0.096 0.000 2.617 255 V HA 0.777 4.897 4.120 0.000 0.000 0.298 255 V C 0.425 176.494 176.094 -0.043 0.000 1.048 255 V CA -0.962 61.321 62.300 -0.027 0.000 0.964 255 V CB 1.284 32.966 31.823 -0.235 0.000 1.004 255 V HN 0.877 nan 8.190 nan 0.000 0.466 256 S N 3.245 118.907 115.700 -0.064 0.000 2.671 256 S HA 0.335 4.805 4.470 0.000 0.000 0.272 256 S C 1.003 175.538 174.600 -0.108 0.000 1.174 256 S CA -0.039 58.121 58.200 -0.068 0.000 1.004 256 S CB 0.851 64.011 63.200 -0.067 0.000 1.077 256 S HN 1.025 nan 8.310 nan 0.000 0.553 257 K N 0.287 120.634 120.400 -0.089 0.000 2.148 257 K HA -0.024 4.296 4.320 0.000 0.000 0.204 257 K C 1.951 178.476 176.600 -0.125 0.000 1.050 257 K CA 0.842 57.072 56.287 -0.096 0.000 0.942 257 K CB -0.240 32.221 32.500 -0.065 0.000 0.724 257 K HN 0.511 nan 8.250 nan 0.000 0.446 258 R N 0.585 121.010 120.500 -0.126 0.000 2.119 258 R HA 0.041 4.381 4.340 0.000 0.000 0.222 258 R C 2.593 178.750 176.300 -0.238 0.000 1.088 258 R CA 1.084 57.100 56.100 -0.139 0.000 0.984 258 R CB -0.285 29.953 30.300 -0.102 0.000 0.884 258 R HN 0.443 nan 8.270 nan 0.000 0.447 259 G N 0.753 109.392 108.800 -0.268 0.000 2.403 259 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 259 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 259 G C 1.082 175.619 174.900 -0.606 0.000 1.154 259 G CA 0.512 45.324 45.100 -0.479 0.000 0.784 259 G HN 0.186 nan 8.290 nan 0.000 0.538 260 D N 1.225 121.398 120.400 -0.378 0.000 2.097 260 D HA -0.036 4.604 4.640 0.000 0.000 0.195 260 D C 2.763 178.883 176.300 -0.301 0.000 0.989 260 D CA 1.238 55.055 54.000 -0.305 0.000 0.827 260 D CB -0.240 40.445 40.800 -0.191 0.000 0.966 260 D HN 0.216 nan 8.370 nan 0.000 0.456 261 A N 0.257 122.916 122.820 -0.267 0.000 1.930 261 A HA 0.031 4.351 4.320 0.000 0.000 0.217 261 A C 2.346 179.760 177.584 -0.282 0.000 1.175 261 A CA 1.954 53.862 52.037 -0.215 0.000 0.627 261 A CB -0.942 17.969 19.000 -0.148 0.000 0.815 261 A HN 0.356 nan 8.150 nan 0.000 0.443 262 G N -0.124 108.380 108.800 -0.494 0.000 2.408 262 G HA2 -0.121 3.839 3.960 0.000 0.000 0.217 262 G HA3 -0.121 3.839 3.960 0.000 0.000 0.217 262 G C 1.517 176.026 174.900 -0.653 0.000 1.150 262 G CA 1.027 45.712 45.100 -0.692 0.000 0.776 262 G HN 0.460 nan 8.290 nan 0.000 0.542 263 I N 0.051 120.195 120.570 -0.711 0.000 2.233 263 I HA -0.095 4.075 4.170 0.000 0.000 0.243 263 I C 2.992 178.995 176.117 -0.191 0.000 1.093 263 I CA 0.752 61.830 61.300 -0.370 0.000 1.380 263 I CB -0.154 37.633 38.000 -0.356 0.000 1.067 263 I HN 0.076 nan 8.210 nan 0.000 0.413 264 R N 0.611 120.996 120.500 -0.192 0.000 2.152 264 R HA -0.173 4.167 4.340 0.000 0.000 0.232 264 R C 2.251 178.503 176.300 -0.080 0.000 1.117 264 R CA 0.996 57.026 56.100 -0.116 0.000 0.981 264 R CB -0.232 30.003 30.300 -0.110 0.000 0.870 264 R HN 0.313 nan 8.270 nan 0.000 0.451 265 K N 0.605 120.951 120.400 -0.090 0.000 2.103 265 K HA -0.039 4.281 4.320 0.000 0.000 0.204 265 K C 1.980 178.574 176.600 -0.011 0.000 1.052 265 K CA 1.071 57.332 56.287 -0.043 0.000 0.945 265 K CB 0.046 32.524 32.500 -0.037 0.000 0.722 265 K HN 0.127 nan 8.250 nan 0.000 0.443 266 A N 1.255 124.072 122.820 -0.006 0.000 1.897 266 A HA -0.129 4.191 4.320 0.000 0.000 0.215 266 A C 1.742 179.338 177.584 0.020 0.000 1.181 266 A CA 1.304 53.362 52.037 0.035 0.000 0.620 266 A CB -0.328 18.719 19.000 0.079 0.000 0.821 266 A HN 0.388 nan 8.150 nan 0.000 0.443 267 E N 0.401 120.598 120.200 -0.004 0.000 2.150 267 E HA -0.136 4.214 4.350 0.000 0.000 0.193 267 E C 2.193 178.793 176.600 -0.001 0.000 0.985 267 E CA 1.279 57.677 56.400 -0.004 0.000 0.814 267 E CB -0.157 29.530 29.700 -0.021 0.000 0.752 267 E HN 0.789 nan 8.360 nan 0.000 0.466 268 S N 0.523 116.219 115.700 -0.006 0.000 2.481 268 S HA -0.010 4.460 4.470 0.000 0.000 0.231 268 S C 1.557 176.160 174.600 0.006 0.000 0.996 268 S CA 0.556 58.754 58.200 -0.003 0.000 0.942 268 S CB 0.131 63.325 63.200 -0.009 0.000 0.768 268 S HN -0.002 nan 8.310 nan 0.000 0.520 269 K N 0.781 121.189 120.400 0.013 0.000 2.387 269 K HA 0.314 4.634 4.320 0.000 0.000 0.198 269 K C 1.251 177.866 176.600 0.025 0.000 1.022 269 K CA 0.524 56.823 56.287 0.020 0.000 1.128 269 K CB 0.049 32.566 32.500 0.027 0.000 0.853 269 K HN 0.560 nan 8.250 nan 0.000 0.523 270 G N 1.719 110.533 108.800 0.023 0.000 2.157 270 G HA2 -0.241 3.719 3.960 0.000 0.000 0.248 270 G HA3 -0.241 3.719 3.960 0.000 0.000 0.248 270 G C 0.141 175.063 174.900 0.037 0.000 0.979 270 G CA -0.214 44.903 45.100 0.028 0.000 0.650 270 G HN 0.286 nan 8.290 nan 0.000 0.529 271 I N 1.390 121.984 120.570 0.040 0.000 2.416 271 I HA 0.311 4.481 4.170 0.000 0.000 0.288 271 I C 0.839 176.984 176.117 0.047 0.000 1.051 271 I CA -0.787 60.543 61.300 0.051 0.000 1.375 271 I CB 1.488 39.525 38.000 0.062 0.000 1.407 271 I HN -0.131 nan 8.210 nan 0.000 0.516 272 V N 7.850 127.797 119.914 0.055 0.000 2.427 272 V HA 0.135 4.255 4.120 0.000 0.000 0.268 272 V C 0.268 176.389 176.094 0.046 0.000 1.046 272 V CA -0.359 61.971 62.300 0.050 0.000 0.970 272 V CB 1.080 32.945 31.823 0.071 0.000 1.001 272 V HN 0.394 nan 8.190 nan 0.000 0.476 273 V N 6.121 126.049 119.914 0.023 0.000 2.435 273 V HA 0.490 4.610 4.120 0.000 0.000 0.290 273 V C -0.092 175.985 176.094 -0.028 0.000 1.030 273 V CA -0.572 61.742 62.300 0.025 0.000 0.881 273 V CB 1.891 33.731 31.823 0.028 0.000 0.983 273 V HN 0.576 nan 8.190 nan 0.000 0.445 274 V N 5.390 125.281 119.914 -0.038 0.000 2.409 274 V HA 0.463 4.583 4.120 0.000 0.000 0.291 274 V C 0.122 176.190 176.094 -0.044 0.000 1.020 274 V CA -0.837 61.364 62.300 -0.164 0.000 0.848 274 V CB 1.771 33.359 31.823 -0.391 0.000 0.990 274 V HN 0.797 nan 8.190 nan 0.000 0.430 275 R N 2.708 123.189 120.500 -0.031 0.000 2.220 275 R HA 0.458 4.799 4.340 0.000 0.000 0.340 275 R C 0.267 176.568 176.300 0.001 0.000 1.076 275 R CA 0.027 56.182 56.100 0.093 0.000 0.920 275 R CB 1.211 31.591 30.300 0.133 0.000 1.062 275 R HN 0.736 nan 8.270 nan 0.000 0.469 276 S N 1.207 116.895 115.700 -0.021 0.000 2.623 276 S HA 0.468 4.938 4.470 0.000 0.000 0.287 276 S C -0.378 174.148 174.600 -0.123 0.000 1.123 276 S CA -0.499 57.671 58.200 -0.051 0.000 1.016 276 S CB 1.459 64.645 63.200 -0.022 0.000 1.233 276 S HN 0.454 nan 8.310 nan 0.000 0.512 277 S N -0.912 114.719 115.700 -0.116 0.000 2.541 277 S HA 0.415 4.885 4.470 0.000 0.000 0.280 277 S C 0.379 174.886 174.600 -0.155 0.000 1.112 277 S CA -0.776 57.333 58.200 -0.152 0.000 0.925 277 S CB 1.149 64.300 63.200 -0.082 0.000 1.067 277 S HN 0.734 nan 8.310 nan 0.000 0.479 278 R N 1.840 122.203 120.500 -0.229 0.000 2.299 278 R HA 0.053 4.393 4.340 0.000 0.000 0.197 278 R C 1.515 177.778 176.300 -0.061 0.000 0.971 278 R CA 1.297 57.287 56.100 -0.184 0.000 1.030 278 R CB -1.053 28.975 30.300 -0.454 0.000 0.932 278 R HN 0.673 nan 8.270 nan 0.000 0.477 279 T N -2.701 111.813 114.554 -0.066 0.000 2.746 279 T HA 0.030 4.380 4.350 0.000 0.000 0.267 279 T C 1.759 176.450 174.700 -0.015 0.000 1.039 279 T CA 1.451 63.531 62.100 -0.032 0.000 1.142 279 T CB -0.238 68.609 68.868 -0.034 0.000 0.866 279 T HN 0.508 nan 8.240 nan 0.000 0.444 280 G N 0.301 109.092 108.800 -0.015 0.000 2.380 280 G HA2 0.033 3.993 3.960 0.000 0.000 0.197 280 G HA3 0.033 3.993 3.960 0.000 0.000 0.197 280 G C 0.312 175.206 174.900 -0.010 0.000 1.001 280 G CA 0.346 45.440 45.100 -0.009 0.000 0.668 280 G HN 1.615 nan 8.290 nan 0.000 0.483 281 S N -1.222 114.470 115.700 -0.014 0.000 2.636 281 S HA 0.915 5.385 4.470 0.000 0.000 0.268 281 S C 0.275 174.869 174.600 -0.010 0.000 1.159 281 S CA 0.657 58.849 58.200 -0.013 0.000 0.815 281 S CB 1.615 64.799 63.200 -0.027 0.000 1.130 281 S HN 2.489 nan 8.310 nan 0.000 0.471 282 G N -0.079 108.717 108.800 -0.007 0.000 2.712 282 G HA2 0.106 4.066 3.960 0.000 0.000 0.683 282 G HA3 0.106 4.066 3.960 0.000 0.000 0.683 282 G C -1.129 173.783 174.900 0.021 0.000 1.320 282 G CA -0.499 44.600 45.100 -0.001 0.000 0.847 282 G HN 1.097 nan 8.290 nan 0.000 0.553 283 I N 0.343 120.930 120.570 0.028 0.000 2.365 283 I HA 0.362 4.532 4.170 0.000 0.000 0.291 283 I C 0.875 177.018 176.117 0.043 0.000 1.004 283 I CA -0.609 60.722 61.300 0.052 0.000 1.311 283 I CB 1.186 39.222 38.000 0.060 0.000 1.401 283 I HN 0.347 nan 8.210 nan 0.000 0.491 284 V N 9.082 129.027 119.914 0.052 0.000 2.334 284 V HA 0.217 4.337 4.120 0.000 0.000 0.267 284 V C -1.851 174.282 176.094 0.064 0.000 1.040 284 V CA -1.356 60.968 62.300 0.039 0.000 0.866 284 V CB 0.870 32.706 31.823 0.021 0.000 1.019 284 V HN 0.613 nan 8.190 nan 0.000 0.468 285 P HA 0.308 nan 4.420 nan 0.000 0.277 285 P C -2.643 174.694 177.300 0.062 0.000 1.240 285 P CA -1.844 61.294 63.100 0.065 0.000 0.798 285 P CB 0.264 31.988 31.700 0.039 0.000 0.979 286 P HA 0.141 nan 4.420 nan 0.000 0.268 286 P C -0.701 176.618 177.300 0.032 0.000 1.205 286 P CA 0.646 63.782 63.100 0.061 0.000 0.771 286 P CB 0.349 32.088 31.700 0.066 0.000 0.858 287 D N 1.307 121.720 120.400 0.021 0.000 2.616 287 D HA 0.374 5.014 4.640 0.000 0.000 0.238 287 D C 0.647 176.948 176.300 0.002 0.000 1.354 287 D CA -0.691 53.315 54.000 0.009 0.000 0.970 287 D CB 1.466 42.271 40.800 0.007 0.000 1.369 287 D HN 0.196 nan 8.370 nan 0.000 0.585 288 A N 2.451 125.271 122.820 -0.000 0.000 2.119 288 A HA 0.158 4.478 4.320 0.000 0.000 0.217 288 A C 1.840 179.416 177.584 -0.013 0.000 1.153 288 A CA 1.371 53.405 52.037 -0.006 0.000 0.692 288 A CB -0.211 18.787 19.000 -0.004 0.000 0.799 288 A HN 0.558 nan 8.150 nan 0.000 0.458 289 G N -1.382 107.410 108.800 -0.013 0.000 2.813 289 G HA2 0.192 4.152 3.960 0.000 0.000 0.209 289 G HA3 0.192 4.152 3.960 0.000 0.000 0.209 289 G C 0.623 175.506 174.900 -0.029 0.000 1.150 289 G CA 0.008 45.096 45.100 -0.020 0.000 0.785 289 G HN 0.567 nan 8.290 nan 0.000 0.535 290 Q N 0.303 120.086 119.800 -0.028 0.000 2.365 290 Q HA 0.349 4.689 4.340 0.000 0.000 0.269 290 Q C -2.518 173.454 176.000 -0.048 0.000 1.061 290 Q CA -2.068 53.710 55.803 -0.042 0.000 0.816 290 Q CB 2.916 31.636 28.738 -0.029 0.000 1.325 290 Q HN 0.061 nan 8.270 nan 0.000 0.446 291 P HA 0.309 nan 4.420 nan 0.000 0.276 291 P C -0.041 177.219 177.300 -0.067 0.000 1.261 291 P CA 0.229 63.285 63.100 -0.073 0.000 0.800 291 P CB 0.673 32.311 31.700 -0.104 0.000 1.066 292 G N -0.575 108.191 108.800 -0.055 0.000 2.781 292 G HA2 -0.129 3.831 3.960 0.000 0.000 0.683 292 G HA3 -0.129 3.831 3.960 0.000 0.000 0.683 292 G C -0.811 174.059 174.900 -0.051 0.000 1.390 292 G CA -0.643 44.428 45.100 -0.049 0.000 0.850 292 G HN 0.538 nan 8.290 nan 0.000 0.557 293 L N -0.544 120.630 121.223 -0.081 0.000 2.469 293 L HA 0.727 5.067 4.340 0.000 0.000 0.253 293 L C 1.247 178.024 176.870 -0.155 0.000 1.143 293 L CA -0.885 53.884 54.840 -0.118 0.000 0.804 293 L CB 1.172 43.121 42.059 -0.182 0.000 1.214 293 L HN 0.948 nan 8.230 nan 0.000 0.476 294 V N -1.956 117.859 119.914 -0.166 0.000 2.667 294 V HA 0.619 4.739 4.120 0.000 0.000 0.308 294 V C 0.469 176.397 176.094 -0.277 0.000 1.048 294 V CA -0.443 61.771 62.300 -0.142 0.000 0.928 294 V CB 1.333 33.151 31.823 -0.008 0.000 1.004 294 V HN 0.840 nan 8.190 nan 0.000 0.444 295 A N 1.445 124.158 122.820 -0.179 0.000 2.251 295 A HA 0.190 4.510 4.320 0.000 0.000 0.209 295 A C 1.118 178.790 177.584 0.146 0.000 1.187 295 A CA 0.786 52.781 52.037 -0.071 0.000 0.823 295 A CB -0.942 18.063 19.000 0.008 0.000 0.846 295 A HN 1.356 nan 8.150 nan 0.000 0.486 296 D N -0.747 119.703 120.400 0.083 0.000 3.955 296 D HA -0.268 4.372 4.640 0.000 0.000 0.142 296 D C 1.184 177.567 176.300 0.138 0.000 0.877 296 D CA 2.796 56.892 54.000 0.161 0.000 1.100 296 D CB -1.271 39.653 40.800 0.206 0.000 0.533 296 D HN 0.682 nan 8.370 nan 0.000 0.546 297 S N 0.187 115.980 115.700 0.154 0.000 2.540 297 S HA 0.358 4.828 4.470 0.000 0.000 0.218 297 S C 0.999 175.662 174.600 0.104 0.000 0.977 297 S CA -0.350 57.922 58.200 0.120 0.000 0.918 297 S CB 0.017 63.300 63.200 0.137 0.000 0.806 297 S HN 0.357 nan 8.310 nan 0.000 0.496 298 L N 3.779 125.069 121.223 0.112 0.000 2.410 298 L HA 0.271 4.611 4.340 0.000 0.000 0.273 298 L C 0.942 177.839 176.870 0.045 0.000 1.152 298 L CA -0.436 54.436 54.840 0.052 0.000 0.855 298 L CB 0.690 42.803 42.059 0.089 0.000 1.129 298 L HN 0.371 nan 8.230 nan 0.000 0.463 299 S N 3.209 118.906 115.700 -0.005 0.000 2.589 299 S HA 0.188 4.659 4.470 0.000 0.000 0.265 299 S C -1.796 172.817 174.600 0.022 0.000 1.342 299 S CA -1.082 57.120 58.200 0.002 0.000 1.005 299 S CB 0.696 63.890 63.200 -0.011 0.000 0.909 299 S HN 0.421 nan 8.310 nan 0.000 0.555 300 P HA -0.088 nan 4.420 nan 0.000 0.216 300 P C 1.571 178.906 177.300 0.058 0.000 1.153 300 P CA 2.030 65.154 63.100 0.041 0.000 0.858 300 P CB -0.274 31.446 31.700 0.034 0.000 0.789 301 A N -0.152 122.693 122.820 0.043 0.000 1.898 301 A HA -0.195 4.125 4.320 0.000 0.000 0.216 301 A C 2.090 179.704 177.584 0.050 0.000 1.181 301 A CA 1.685 53.750 52.037 0.046 0.000 0.620 301 A CB -0.964 18.058 19.000 0.037 0.000 0.819 301 A HN 0.147 nan 8.150 nan 0.000 0.442 302 K N -0.126 120.271 120.400 -0.006 0.000 2.155 302 K HA 0.004 4.324 4.320 0.000 0.000 0.203 302 K C 2.240 178.858 176.600 0.030 0.000 1.052 302 K CA 1.157 57.396 56.287 -0.079 0.000 0.948 302 K CB -0.100 32.134 32.500 -0.443 0.000 0.728 302 K HN 0.392 nan 8.250 nan 0.000 0.448 303 S N 1.121 116.883 115.700 0.104 0.000 2.382 303 S HA -0.142 4.328 4.470 0.000 0.000 0.228 303 S C 1.896 176.665 174.600 0.282 0.000 1.027 303 S CA 1.055 59.443 58.200 0.314 0.000 0.991 303 S CB -0.126 63.277 63.200 0.337 0.000 0.823 303 S HN 0.314 nan 8.310 nan 0.000 0.469 304 R N 0.933 121.537 120.500 0.173 0.000 2.073 304 R HA -0.071 4.269 4.340 0.000 0.000 0.234 304 R C 1.967 178.334 176.300 0.113 0.000 1.134 304 R CA 1.328 57.512 56.100 0.140 0.000 0.952 304 R CB -0.308 30.053 30.300 0.103 0.000 0.850 304 R HN 0.265 nan 8.270 nan 0.000 0.433 305 I N 1.276 121.918 120.570 0.119 0.000 2.163 305 I HA -0.270 3.900 4.170 0.000 0.000 0.243 305 I C 2.404 178.470 176.117 -0.086 0.000 1.085 305 I CA 0.997 62.356 61.300 0.099 0.000 1.347 305 I CB -1.195 36.933 38.000 0.214 0.000 1.044 305 I HN 0.308 nan 8.210 nan 0.000 0.408 306 L N 0.559 121.725 121.223 -0.094 0.000 2.046 306 L HA -0.173 4.167 4.340 0.000 0.000 0.208 306 L C 2.296 178.954 176.870 -0.353 0.000 1.077 306 L CA 1.558 56.144 54.840 -0.425 0.000 0.747 306 L CB -0.820 40.915 42.059 -0.541 0.000 0.896 306 L HN 0.132 nan 8.230 nan 0.000 0.432 307 L N -0.827 120.391 121.223 -0.008 0.000 2.046 307 L HA -0.184 4.156 4.340 0.000 0.000 0.208 307 L C 2.368 179.253 176.870 0.025 0.000 1.077 307 L CA 1.897 56.826 54.840 0.147 0.000 0.747 307 L CB -0.480 41.745 42.059 0.276 0.000 0.896 307 L HN 0.322 nan 8.230 nan 0.000 0.432 308 M N -1.392 118.201 119.600 -0.012 0.000 2.080 308 M HA -0.250 4.230 4.480 0.000 0.000 0.260 308 M C 2.138 178.383 176.300 -0.092 0.000 1.068 308 M CA 1.857 57.149 55.300 -0.013 0.000 1.109 308 M CB -0.465 32.154 32.600 0.033 0.000 1.342 308 M HN 0.260 nan 8.290 nan 0.000 0.405 309 L N -0.618 120.438 121.223 -0.278 0.000 2.156 309 L HA -0.067 4.273 4.340 0.000 0.000 0.208 309 L C 2.779 179.459 176.870 -0.317 0.000 1.095 309 L CA 0.699 55.278 54.840 -0.434 0.000 0.770 309 L CB -0.852 40.655 42.059 -0.920 0.000 0.914 309 L HN 0.275 nan 8.230 nan 0.000 0.439 310 A N 0.252 122.891 122.820 -0.301 0.000 1.969 310 A HA -0.092 4.228 4.320 0.000 0.000 0.218 310 A C 2.152 179.820 177.584 0.140 0.000 1.169 310 A CA 1.123 53.184 52.037 0.039 0.000 0.635 310 A CB -0.547 18.549 19.000 0.160 0.000 0.810 310 A HN 0.374 nan 8.150 nan 0.000 0.445 311 L N 0.361 121.630 121.223 0.077 0.000 2.551 311 L HA -0.071 4.269 4.340 0.000 0.000 0.228 311 L C 2.538 179.450 176.870 0.069 0.000 1.153 311 L CA 1.277 56.169 54.840 0.087 0.000 0.851 311 L CB -0.386 41.717 42.059 0.074 0.000 0.959 311 L HN 0.640 nan 8.230 nan 0.000 0.451 312 T N -4.415 110.172 114.554 0.055 0.000 3.067 312 T HA -0.021 4.329 4.350 0.000 0.000 0.261 312 T C 1.693 176.429 174.700 0.060 0.000 1.110 312 T CA 0.451 62.580 62.100 0.048 0.000 1.113 312 T CB 0.142 69.028 68.868 0.029 0.000 0.917 312 T HN 0.277 nan 8.240 nan 0.000 0.499 313 K N -0.079 120.375 120.400 0.090 0.000 2.329 313 K HA 0.275 4.595 4.320 0.000 0.000 0.198 313 K C 0.716 177.381 176.600 0.108 0.000 1.085 313 K CA 0.357 56.696 56.287 0.087 0.000 0.961 313 K CB 0.861 33.408 32.500 0.078 0.000 0.971 313 K HN 0.282 nan 8.250 nan 0.000 0.502 314 T N -0.773 113.869 114.554 0.146 0.000 2.821 314 T HA 0.156 4.506 4.350 0.000 0.000 0.306 314 T C -0.168 174.607 174.700 0.126 0.000 1.313 314 T CA -0.523 61.656 62.100 0.133 0.000 1.012 314 T CB 1.843 70.805 68.868 0.156 0.000 1.298 314 T HN 0.157 nan 8.240 nan 0.000 0.502 315 T N -0.463 114.147 114.554 0.092 0.000 3.040 315 T HA 0.307 4.657 4.350 0.000 0.000 0.266 315 T C 0.579 175.322 174.700 0.070 0.000 1.005 315 T CA -0.311 61.838 62.100 0.081 0.000 0.906 315 T CB -0.134 68.769 68.868 0.060 0.000 1.082 315 T HN 0.484 nan 8.240 nan 0.000 0.531 316 N N 3.705 122.444 118.700 0.065 0.000 2.438 316 N HA 0.112 4.852 4.740 0.000 0.000 0.267 316 N C -1.400 174.139 175.510 0.048 0.000 1.222 316 N CA -1.593 51.483 53.050 0.044 0.000 0.930 316 N CB 1.681 40.184 38.487 0.027 0.000 1.083 316 N HN 0.100 nan 8.380 nan 0.000 0.476 317 P HA -0.118 nan 4.420 nan 0.000 0.217 317 P C 0.799 178.119 177.300 0.033 0.000 1.150 317 P CA 1.080 64.203 63.100 0.040 0.000 0.832 317 P CB 0.174 31.888 31.700 0.024 0.000 0.787 318 A N -0.119 122.711 122.820 0.017 0.000 1.930 318 A HA -0.070 4.250 4.320 0.000 0.000 0.217 318 A C 2.426 179.995 177.584 -0.026 0.000 1.175 318 A CA 1.531 53.574 52.037 0.009 0.000 0.627 318 A CB -1.510 17.492 19.000 0.003 0.000 0.815 318 A HN 0.066 nan 8.150 nan 0.000 0.443 319 V N 0.248 120.122 119.914 -0.068 0.000 2.379 319 V HA -0.220 3.900 4.120 0.000 0.000 0.245 319 V C 2.373 178.247 176.094 -0.365 0.000 1.044 319 V CA 1.826 63.990 62.300 -0.226 0.000 1.036 319 V CB -0.677 31.038 31.823 -0.180 0.000 0.664 319 V HN 0.562 nan 8.190 nan 0.000 0.453 320 I N -0.065 120.485 120.570 -0.033 0.000 2.315 320 I HA -0.253 3.917 4.170 0.000 0.000 0.248 320 I C 2.623 178.930 176.117 0.317 0.000 1.117 320 I CA 1.412 62.868 61.300 0.259 0.000 1.404 320 I CB -0.338 37.851 38.000 0.316 0.000 1.071 320 I HN 0.333 nan 8.210 nan 0.000 0.419 321 Q N 1.236 121.128 119.800 0.152 0.000 2.124 321 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 321 Q C 1.623 177.740 176.000 0.195 0.000 0.977 321 Q CA 1.785 57.672 55.803 0.141 0.000 0.850 321 Q CB -0.158 28.638 28.738 0.096 0.000 0.901 321 Q HN 0.386 nan 8.270 nan 0.000 0.429 322 D N -1.071 119.401 120.400 0.119 0.000 2.144 322 D HA -0.153 4.487 4.640 0.000 0.000 0.199 322 D C 1.564 178.005 176.300 0.236 0.000 0.984 322 D CA 1.099 55.180 54.000 0.135 0.000 0.834 322 D CB -0.293 40.487 40.800 -0.032 0.000 0.955 322 D HN 0.462 nan 8.370 nan 0.000 0.465 323 Y N -0.507 119.976 120.300 0.304 0.000 2.181 323 Y HA -0.175 4.375 4.550 -0.000 0.000 0.288 323 Y C 2.231 178.294 175.900 0.272 0.000 1.146 323 Y CA 0.357 58.672 58.100 0.359 0.000 1.164 323 Y CB -0.360 38.241 38.460 0.235 0.000 0.982 323 Y HN -0.084 nan 8.280 nan 0.000 0.515 324 F N -0.974 119.131 119.950 0.257 0.000 2.269 324 F HA -0.224 4.303 4.527 -0.000 0.000 0.301 324 F C 2.110 177.911 175.800 0.001 0.000 1.082 324 F CA 1.260 59.301 58.000 0.069 0.000 1.360 324 F CB -0.200 38.741 39.000 -0.097 0.000 1.041 324 F HN 0.245 nan 8.300 nan 0.000 0.512 325 H N -1.898 117.374 119.070 0.337 0.000 2.563 325 H HA 0.338 4.894 4.556 -0.000 0.000 0.264 325 H C 1.960 177.394 175.328 0.176 0.000 0.957 325 H CA 0.940 57.121 56.048 0.221 0.000 1.173 325 H CB 0.099 29.958 29.762 0.161 0.000 1.420 325 H HN 0.275 nan 8.280 nan 0.000 0.551 326 A N -0.324 122.676 122.820 0.300 0.000 2.108 326 A HA 0.176 4.496 4.320 0.000 0.000 0.206 326 A C 0.320 177.900 177.584 -0.006 0.000 1.212 326 A CA -0.033 52.081 52.037 0.128 0.000 0.843 326 A CB 0.192 19.243 19.000 0.085 0.000 0.902 326 A HN 0.104 nan 8.150 nan 0.000 0.477 327 Y N 0.000 120.396 120.300 0.161 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 0.132 0.000 1.940 327 Y CB 0.000 38.531 38.460 0.119 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758