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 2hln_1_D DATA FIRST_RESID 3 DATA SEQUENCE NLPNIVILAT GGTIAXXXXX XXXXXXXXXX XXGVETLIQA 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 38.483 38.487 -0.006 0.000 1.341 4 L N 2.078 123.295 121.223 -0.010 0.000 2.387 4 L HA 0.678 5.018 4.340 0.000 0.000 0.266 4 L C -1.694 175.167 176.870 -0.016 0.000 1.059 4 L CA -1.821 53.010 54.840 -0.014 0.000 0.801 4 L CB 0.937 42.986 42.059 -0.017 0.000 1.223 4 L HN 0.470 nan 8.230 nan 0.000 0.456 5 P HA 0.069 nan 4.420 nan 0.000 0.271 5 P C -1.349 175.938 177.300 -0.022 0.000 1.244 5 P CA -0.325 62.763 63.100 -0.020 0.000 0.793 5 P CB 0.368 32.053 31.700 -0.024 0.000 0.984 6 N N 1.332 120.019 118.700 -0.021 0.000 2.469 6 N HA 0.318 5.058 4.740 0.000 0.000 0.253 6 N C -0.790 174.705 175.510 -0.026 0.000 0.970 6 N CA -0.186 52.851 53.050 -0.021 0.000 0.940 6 N CB 0.536 39.013 38.487 -0.017 0.000 1.128 6 N HN 0.209 nan 8.380 nan 0.000 0.503 7 I N 1.573 122.125 120.570 -0.031 0.000 2.474 7 I HA 0.367 4.538 4.170 0.000 0.000 0.294 7 I C 0.065 176.160 176.117 -0.036 0.000 1.005 7 I CA -1.025 60.253 61.300 -0.037 0.000 1.113 7 I CB 1.772 39.744 38.000 -0.046 0.000 1.289 7 I HN 0.042 nan 8.210 nan 0.000 0.436 8 V N 7.474 127.364 119.914 -0.040 0.000 2.459 8 V HA 0.523 4.643 4.120 0.000 0.000 0.295 8 V C -0.239 175.823 176.094 -0.053 0.000 1.029 8 V CA -0.521 61.755 62.300 -0.040 0.000 0.874 8 V CB 1.812 33.614 31.823 -0.035 0.000 0.985 8 V HN 0.516 nan 8.190 nan 0.000 0.438 9 I N 7.677 128.218 120.570 -0.048 0.000 2.291 9 I HA 0.281 4.451 4.170 0.000 0.000 0.290 9 I C -0.837 175.246 176.117 -0.056 0.000 1.050 9 I CA -0.513 60.753 61.300 -0.057 0.000 1.245 9 I CB 1.276 39.250 38.000 -0.043 0.000 1.405 9 I HN 0.392 nan 8.210 nan 0.000 0.478 10 L N 6.919 128.096 121.223 -0.077 0.000 2.282 10 L HA 0.379 4.719 4.340 0.000 0.000 0.287 10 L C 0.681 177.516 176.870 -0.057 0.000 1.075 10 L CA 0.107 54.906 54.840 -0.067 0.000 0.839 10 L CB 0.746 42.755 42.059 -0.084 0.000 1.219 10 L HN 0.600 nan 8.230 nan 0.000 0.434 11 A N 2.014 124.813 122.820 -0.034 0.000 2.362 11 A HA 0.513 4.833 4.320 0.000 0.000 0.276 11 A C 1.049 178.626 177.584 -0.011 0.000 1.153 11 A CA 0.261 52.286 52.037 -0.021 0.000 0.813 11 A CB 0.138 19.128 19.000 -0.017 0.000 1.081 11 A HN 0.822 nan 8.150 nan 0.000 0.507 12 T N -0.490 114.065 114.554 0.001 0.000 2.975 12 T HA 0.547 4.897 4.350 0.000 0.000 0.257 12 T C 0.908 175.581 174.700 -0.044 0.000 1.003 12 T CA 0.967 63.067 62.100 0.001 0.000 0.932 12 T CB 0.061 68.972 68.868 0.072 0.000 1.087 12 T HN 2.249 nan 8.240 nan 0.000 0.512 13 G N -0.052 108.720 108.800 -0.046 0.000 2.288 13 G HA2 0.476 4.436 3.960 0.000 0.000 0.227 13 G HA3 0.476 4.436 3.960 0.000 0.000 0.227 13 G C 0.019 174.887 174.900 -0.053 0.000 1.339 13 G CA -0.018 45.046 45.100 -0.060 0.000 1.057 13 G HN 1.702 nan 8.290 nan 0.000 0.470 14 G N -2.645 106.118 108.800 -0.062 0.000 2.712 14 G HA2 0.315 4.275 3.960 0.000 0.000 0.686 14 G HA3 0.315 4.275 3.960 0.000 0.000 0.686 14 G C 0.492 175.387 174.900 -0.009 0.000 1.321 14 G CA 0.544 45.626 45.100 -0.031 0.000 0.813 14 G HN 1.792 nan 8.290 nan 0.000 0.599 15 T N 1.107 115.664 114.554 0.005 0.000 3.169 15 T HA 0.154 4.504 4.350 0.000 0.000 0.250 15 T C 2.285 176.994 174.700 0.015 0.000 1.111 15 T CA 0.785 62.891 62.100 0.009 0.000 1.010 15 T CB 0.033 68.908 68.868 0.013 0.000 0.984 15 T HN 0.604 nan 8.240 nan 0.000 0.537 16 I N 0.582 121.163 120.570 0.019 0.000 2.546 16 I HA 0.112 4.282 4.170 0.000 0.000 0.255 16 I C 1.114 177.239 176.117 0.014 0.000 1.163 16 I CA 0.275 61.589 61.300 0.022 0.000 1.457 16 I CB -0.122 37.895 38.000 0.029 0.000 1.092 16 I HN 0.218 nan 8.210 nan 0.000 0.434 36 V N -0.396 119.514 119.914 -0.007 0.000 3.661 36 V HA 0.246 4.366 4.120 0.000 0.000 0.271 36 V C 1.505 177.596 176.094 -0.005 0.000 1.315 36 V CA 1.145 63.441 62.300 -0.007 0.000 1.072 36 V CB 0.322 32.138 31.823 -0.011 0.000 0.830 36 V HN 0.633 nan 8.190 nan 0.000 0.443 37 E N 0.098 120.296 120.200 -0.004 0.000 2.427 37 E HA -0.047 4.303 4.350 0.000 0.000 0.196 37 E C 1.942 178.541 176.600 -0.000 0.000 1.028 37 E CA 1.163 57.562 56.400 -0.003 0.000 0.864 37 E CB 0.047 29.745 29.700 -0.003 0.000 0.813 37 E HN 0.600 nan 8.360 nan 0.000 0.514 38 T N 1.500 116.054 114.554 0.000 0.000 2.809 38 T HA 0.007 4.357 4.350 0.000 0.000 0.260 38 T C 2.108 176.811 174.700 0.005 0.000 1.039 38 T CA 0.472 62.573 62.100 0.002 0.000 1.141 38 T CB -0.108 68.761 68.868 0.002 0.000 0.869 38 T HN 0.102 nan 8.240 nan 0.000 0.437 39 L N 0.683 121.910 121.223 0.006 0.000 2.191 39 L HA -0.016 4.324 4.340 0.000 0.000 0.212 39 L C 2.340 179.218 176.870 0.014 0.000 1.103 39 L CA 0.988 55.835 54.840 0.011 0.000 0.769 39 L CB -0.716 41.349 42.059 0.011 0.000 0.908 39 L HN 0.289 nan 8.230 nan 0.000 0.438 40 I N -0.612 119.964 120.570 0.010 0.000 2.361 40 I HA -0.246 3.924 4.170 0.000 0.000 0.251 40 I C 2.300 178.426 176.117 0.014 0.000 1.133 40 I CA 0.990 62.297 61.300 0.011 0.000 1.413 40 I CB -0.271 37.731 38.000 0.005 0.000 1.073 40 I HN 0.374 nan 8.210 nan 0.000 0.424 41 Q N 0.392 120.198 119.800 0.010 0.000 2.424 41 Q HA 0.150 4.490 4.340 0.000 0.000 0.204 41 Q C 2.233 178.239 176.000 0.010 0.000 0.933 41 Q CA 0.957 56.765 55.803 0.009 0.000 0.929 41 Q CB 0.119 28.860 28.738 0.005 0.000 1.037 41 Q HN 0.511 nan 8.270 nan 0.000 0.511 42 A N 0.441 123.268 122.820 0.012 0.000 1.975 42 A HA 0.078 4.398 4.320 0.000 0.000 0.215 42 A C 1.041 178.635 177.584 0.015 0.000 1.170 42 A CA 0.518 52.562 52.037 0.011 0.000 0.656 42 A CB 0.505 19.512 19.000 0.011 0.000 0.821 42 A HN 0.100 nan 8.150 nan 0.000 0.449 43 V N 1.546 121.476 119.914 0.027 0.000 2.276 43 V HA 0.220 4.340 4.120 0.000 0.000 0.268 43 V C -1.994 174.131 176.094 0.052 0.000 1.032 43 V CA -0.903 61.422 62.300 0.042 0.000 0.810 43 V CB 1.263 33.130 31.823 0.074 0.000 1.060 43 V HN 0.295 nan 8.190 nan 0.000 0.446 44 P HA -0.023 nan 4.420 nan 0.000 0.237 44 P C 0.787 178.121 177.300 0.058 0.000 1.178 44 P CA 0.659 63.780 63.100 0.036 0.000 0.766 44 P CB 0.618 32.329 31.700 0.019 0.000 0.876 45 E N -0.335 119.917 120.200 0.087 0.000 2.482 45 E HA 0.030 4.380 4.350 0.000 0.000 0.196 45 E C 1.856 178.609 176.600 0.256 0.000 1.047 45 E CA 0.329 56.823 56.400 0.156 0.000 0.869 45 E CB -0.800 28.954 29.700 0.089 0.000 0.836 45 E HN 0.287 nan 8.360 nan 0.000 0.520 46 L N 0.387 121.714 121.223 0.173 0.000 2.291 46 L HA -0.098 4.242 4.340 0.000 0.000 0.214 46 L C 1.855 178.743 176.870 0.031 0.000 1.120 46 L CA 0.904 55.793 54.840 0.081 0.000 0.799 46 L CB -0.220 41.868 42.059 0.049 0.000 0.925 46 L HN 0.076 nan 8.230 nan 0.000 0.446 47 K N -0.125 120.301 120.400 0.044 0.000 2.147 47 K HA -0.146 4.174 4.320 0.000 0.000 0.205 47 K C 1.994 178.605 176.600 0.019 0.000 1.049 47 K CA 1.861 58.162 56.287 0.023 0.000 0.936 47 K CB -0.284 32.231 32.500 0.025 0.000 0.722 47 K HN 0.443 nan 8.250 nan 0.000 0.446 48 T N -1.345 113.231 114.554 0.037 0.000 3.113 48 T HA 0.105 4.455 4.350 0.000 0.000 0.256 48 T C 1.731 176.431 174.700 0.000 0.000 1.131 48 T CA 0.272 62.389 62.100 0.029 0.000 1.074 48 T CB -0.032 68.870 68.868 0.058 0.000 0.944 48 T HN 0.035 nan 8.240 nan 0.000 0.516 49 L N 0.322 121.526 121.223 -0.031 0.000 2.189 49 L HA 0.601 4.941 4.340 0.000 0.000 0.199 49 L C 1.332 178.163 176.870 -0.065 0.000 1.074 49 L CA 0.527 55.315 54.840 -0.087 0.000 0.783 49 L CB -0.275 41.667 42.059 -0.195 0.000 0.955 49 L HN 0.475 nan 8.230 nan 0.000 0.460 50 A N -1.208 121.581 122.820 -0.051 0.000 2.540 50 A HA 0.450 4.770 4.320 0.000 0.000 0.291 50 A C -1.479 176.089 177.584 -0.028 0.000 1.083 50 A CA -0.745 51.268 52.037 -0.039 0.000 0.650 50 A CB 0.661 19.632 19.000 -0.049 0.000 1.292 50 A HN 0.045 nan 8.150 nan 0.000 0.435 51 N N 1.172 119.858 118.700 -0.023 0.000 2.430 51 N HA 0.401 5.141 4.740 0.000 0.000 0.265 51 N C -0.830 174.668 175.510 -0.021 0.000 1.100 51 N CA 0.038 53.078 53.050 -0.018 0.000 0.961 51 N CB 0.701 39.179 38.487 -0.015 0.000 1.075 51 N HN 0.463 nan 8.380 nan 0.000 0.478 52 I N 2.174 122.734 120.570 -0.018 0.000 2.339 52 I HA 0.293 4.463 4.170 0.000 0.000 0.290 52 I C 0.555 176.662 176.117 -0.017 0.000 0.994 52 I CA -0.377 60.911 61.300 -0.020 0.000 1.191 52 I CB 0.801 38.790 38.000 -0.018 0.000 1.343 52 I HN 0.170 nan 8.210 nan 0.000 0.458 53 K N 3.731 124.119 120.400 -0.020 0.000 2.259 53 K HA 0.776 5.096 4.320 0.000 0.000 0.249 53 K C -0.090 176.497 176.600 -0.021 0.000 0.942 53 K CA -0.725 55.551 56.287 -0.018 0.000 0.816 53 K CB 2.909 35.399 32.500 -0.018 0.000 1.155 53 K HN 0.814 nan 8.250 nan 0.000 0.428 54 G N 1.324 110.113 108.800 -0.019 0.000 2.591 54 G HA2 0.491 4.451 3.960 0.000 0.000 0.306 54 G HA3 0.491 4.451 3.960 0.000 0.000 0.306 54 G C -1.252 173.637 174.900 -0.019 0.000 1.334 54 G CA -0.396 44.691 45.100 -0.021 0.000 0.981 54 G HN 0.517 nan 8.290 nan 0.000 0.491 55 E N 0.012 120.198 120.200 -0.023 0.000 2.317 55 E HA 0.316 4.666 4.350 0.000 0.000 0.270 55 E C -1.226 175.362 176.600 -0.020 0.000 0.885 55 E CA -0.877 55.511 56.400 -0.020 0.000 0.760 55 E CB 2.802 32.489 29.700 -0.021 0.000 1.227 55 E HN 0.334 nan 8.360 nan 0.000 0.434 56 Q N 2.204 121.994 119.800 -0.016 0.000 2.509 56 Q HA 0.197 4.537 4.340 0.000 0.000 0.236 56 Q C -0.166 175.826 176.000 -0.013 0.000 1.073 56 Q CA -0.031 55.764 55.803 -0.014 0.000 0.867 56 Q CB 0.838 29.569 28.738 -0.012 0.000 1.181 56 Q HN 0.477 nan 8.270 nan 0.000 0.526 57 V N 1.497 121.402 119.914 -0.014 0.000 2.307 57 V HA 0.129 4.249 4.120 0.000 0.000 0.245 57 V C 0.750 176.838 176.094 -0.009 0.000 1.045 57 V CA 1.650 63.944 62.300 -0.010 0.000 1.024 57 V CB -0.446 31.372 31.823 -0.008 0.000 0.651 57 V HN 0.738 nan 8.190 nan 0.000 0.449 58 A N -0.704 122.110 122.820 -0.010 0.000 2.583 58 A HA 0.708 5.028 4.320 0.000 0.000 0.289 58 A C -0.284 177.288 177.584 -0.019 0.000 1.151 58 A CA 0.276 52.305 52.037 -0.014 0.000 0.695 58 A CB 1.556 20.548 19.000 -0.014 0.000 1.290 58 A HN 0.505 nan 8.150 nan 0.000 0.419 59 S N -0.101 115.585 115.700 -0.023 0.000 2.569 59 S HA 0.535 5.005 4.470 0.000 0.000 0.215 59 S C -0.326 174.256 174.600 -0.031 0.000 1.096 59 S CA -0.085 58.100 58.200 -0.026 0.000 1.183 59 S CB -1.203 61.986 63.200 -0.019 0.000 1.324 59 S HN 1.420 nan 8.310 nan 0.000 0.421 60 I N -2.252 118.292 120.570 -0.044 0.000 3.002 60 I HA 0.966 5.136 4.170 0.000 0.000 0.310 60 I C 0.346 176.419 176.117 -0.074 0.000 1.087 60 I CA -1.422 59.849 61.300 -0.049 0.000 1.017 60 I CB 1.288 39.263 38.000 -0.042 0.000 1.226 60 I HN 0.208 nan 8.210 nan 0.000 0.443 61 G N 1.152 109.914 108.800 -0.063 0.000 2.467 61 G HA2 0.279 4.239 3.960 0.000 0.000 0.257 61 G HA3 0.279 4.239 3.960 0.000 0.000 0.257 61 G C 0.913 175.753 174.900 -0.100 0.000 1.227 61 G CA 0.041 45.097 45.100 -0.073 0.000 0.835 61 G HN 0.940 nan 8.290 nan 0.000 0.556 62 S N 0.398 116.016 115.700 -0.137 0.000 2.440 62 S HA -0.171 4.299 4.470 0.000 0.000 0.238 62 S C 1.822 176.410 174.600 -0.021 0.000 1.010 62 S CA 1.579 59.697 58.200 -0.137 0.000 0.972 62 S CB -0.140 62.998 63.200 -0.104 0.000 0.774 62 S HN 0.775 nan 8.310 nan 0.000 0.501 63 E N 1.964 122.154 120.200 -0.017 0.000 2.338 63 E HA -0.104 4.246 4.350 0.000 0.000 0.197 63 E C 0.673 177.268 176.600 -0.009 0.000 1.007 63 E CA 0.838 57.236 56.400 -0.004 0.000 0.849 63 E CB -0.571 29.125 29.700 -0.008 0.000 0.774 63 E HN 0.535 nan 8.360 nan 0.000 0.506 64 N N 0.365 119.053 118.700 -0.020 0.000 2.203 64 N HA 0.088 4.828 4.740 0.000 0.000 0.207 64 N C -0.023 175.476 175.510 -0.019 0.000 1.130 64 N CA -0.215 52.824 53.050 -0.020 0.000 0.861 64 N CB 0.112 38.585 38.487 -0.023 0.000 1.005 64 N HN 0.171 nan 8.380 nan 0.000 0.507 65 M N 1.862 121.454 119.600 -0.013 0.000 2.238 65 M HA 0.044 4.524 4.480 0.000 0.000 0.350 65 M C 0.319 176.615 176.300 -0.006 0.000 1.321 65 M CA 0.040 55.341 55.300 0.002 0.000 1.097 65 M CB 0.208 32.847 32.600 0.065 0.000 1.713 65 M HN 0.152 nan 8.290 nan 0.000 0.455 66 T N 0.950 115.488 114.554 -0.026 0.000 2.942 66 T HA 0.550 4.900 4.350 0.000 0.000 0.289 66 T C 0.912 175.560 174.700 -0.086 0.000 1.044 66 T CA -0.300 61.776 62.100 -0.040 0.000 1.023 66 T CB 1.113 69.964 68.868 -0.029 0.000 1.123 66 T HN 0.730 nan 8.240 nan 0.000 0.512 67 S N 0.174 115.823 115.700 -0.084 0.000 2.423 67 S HA -0.124 4.346 4.470 0.000 0.000 0.231 67 S C 1.153 175.676 174.600 -0.127 0.000 1.014 67 S CA 1.052 59.170 58.200 -0.138 0.000 0.965 67 S CB -0.728 62.450 63.200 -0.036 0.000 0.785 67 S HN 0.726 nan 8.310 nan 0.000 0.495 68 D N 1.792 122.152 120.400 -0.066 0.000 2.117 68 D HA -0.031 4.609 4.640 0.000 0.000 0.197 68 D C 2.047 178.312 176.300 -0.059 0.000 0.987 68 D CA 1.047 55.021 54.000 -0.042 0.000 0.829 68 D CB -0.525 40.263 40.800 -0.021 0.000 0.961 68 D HN 0.376 nan 8.370 nan 0.000 0.460 69 V N 0.853 120.724 119.914 -0.071 0.000 2.548 69 V HA -0.123 3.997 4.120 0.000 0.000 0.249 69 V C 2.486 178.519 176.094 -0.103 0.000 1.055 69 V CA 0.792 63.055 62.300 -0.062 0.000 1.065 69 V CB -0.349 31.451 31.823 -0.039 0.000 0.681 69 V HN 0.204 nan 8.190 nan 0.000 0.462 70 L N -0.765 120.324 121.223 -0.223 0.000 2.201 70 L HA -0.126 4.214 4.340 0.000 0.000 0.212 70 L C 2.321 179.003 176.870 -0.312 0.000 1.105 70 L CA 1.204 55.787 54.840 -0.429 0.000 0.775 70 L CB -0.426 41.024 42.059 -1.014 0.000 0.913 70 L HN 0.324 nan 8.230 nan 0.000 0.440 71 L N -0.883 120.243 121.223 -0.160 0.000 2.027 71 L HA -0.170 4.170 4.340 0.000 0.000 0.206 71 L C 2.634 179.519 176.870 0.025 0.000 1.074 71 L CA 1.480 56.330 54.840 0.018 0.000 0.745 71 L CB -0.810 41.270 42.059 0.036 0.000 0.898 71 L HN 0.209 nan 8.230 nan 0.000 0.433 72 T N 0.321 114.872 114.554 -0.005 0.000 2.684 72 T HA -0.218 4.132 4.350 0.000 0.000 0.267 72 T C 1.814 176.520 174.700 0.010 0.000 1.036 72 T CA 1.481 63.584 62.100 0.004 0.000 1.148 72 T CB -0.306 68.558 68.868 -0.006 0.000 0.863 72 T HN 0.105 nan 8.240 nan 0.000 0.436 73 L N 1.066 122.290 121.223 0.002 0.000 2.017 73 L HA -0.020 4.320 4.340 0.000 0.000 0.208 73 L C 2.646 179.545 176.870 0.048 0.000 1.073 73 L CA 1.930 56.780 54.840 0.017 0.000 0.745 73 L CB -1.046 41.027 42.059 0.024 0.000 0.894 73 L HN 0.199 nan 8.230 nan 0.000 0.432 74 S N -0.934 114.820 115.700 0.089 0.000 2.368 74 S HA -0.219 4.251 4.470 0.000 0.000 0.225 74 S C 2.053 176.708 174.600 0.091 0.000 1.030 74 S CA 1.574 59.861 58.200 0.145 0.000 0.999 74 S CB -0.214 63.160 63.200 0.289 0.000 0.844 74 S HN 0.535 nan 8.310 nan 0.000 0.459 75 K N 0.217 120.661 120.400 0.073 0.000 2.097 75 K HA -0.050 4.270 4.320 0.000 0.000 0.206 75 K C 2.441 179.059 176.600 0.030 0.000 1.049 75 K CA 1.271 57.586 56.287 0.048 0.000 0.933 75 K CB -0.180 32.344 32.500 0.040 0.000 0.717 75 K HN 0.126 nan 8.250 nan 0.000 0.442 76 R N 1.198 121.713 120.500 0.024 0.000 2.092 76 R HA -0.058 4.282 4.340 0.000 0.000 0.231 76 R C 1.892 178.195 176.300 0.005 0.000 1.119 76 R CA 1.074 57.179 56.100 0.009 0.000 0.970 76 R CB -0.576 29.724 30.300 0.001 0.000 0.864 76 R HN -0.039 nan 8.270 nan 0.000 0.440 77 V N 1.412 121.332 119.914 0.011 0.000 2.343 77 V HA -0.233 3.887 4.120 0.000 0.000 0.247 77 V C 1.699 177.799 176.094 0.010 0.000 1.051 77 V CA 2.070 64.372 62.300 0.004 0.000 1.036 77 V CB -0.613 31.218 31.823 0.013 0.000 0.654 77 V HN 0.376 nan 8.190 nan 0.000 0.451 78 N N -0.007 118.706 118.700 0.022 0.000 2.309 78 N HA -0.142 4.598 4.740 0.000 0.000 0.182 78 N C 1.814 177.330 175.510 0.011 0.000 1.018 78 N CA 1.135 54.197 53.050 0.019 0.000 0.876 78 N CB -0.162 38.340 38.487 0.026 0.000 0.972 78 N HN 0.616 nan 8.380 nan 0.000 0.434 79 E N 0.031 120.237 120.200 0.009 0.000 2.107 79 E HA -0.028 4.322 4.350 0.000 0.000 0.191 79 E C 1.623 178.223 176.600 -0.000 0.000 0.982 79 E CA 0.381 56.783 56.400 0.005 0.000 0.809 79 E CB 0.136 29.839 29.700 0.004 0.000 0.756 79 E HN 0.174 nan 8.360 nan 0.000 0.459 80 L N 0.531 121.752 121.223 -0.003 0.000 2.044 80 L HA -0.099 4.241 4.340 0.000 0.000 0.205 80 L C 2.337 179.203 176.870 -0.007 0.000 1.075 80 L CA 1.324 56.159 54.840 -0.008 0.000 0.747 80 L CB -0.838 41.211 42.059 -0.015 0.000 0.903 80 L HN 0.240 nan 8.230 nan 0.000 0.435 81 L N -0.492 120.728 121.223 -0.005 0.000 2.362 81 L HA -0.098 4.242 4.340 0.000 0.000 0.219 81 L C 2.593 179.463 176.870 -0.001 0.000 1.134 81 L CA 0.641 55.480 54.840 -0.003 0.000 0.807 81 L CB -0.611 41.450 42.059 0.002 0.000 0.927 81 L HN 0.187 nan 8.230 nan 0.000 0.447 82 A N -0.150 122.670 122.820 0.000 0.000 2.067 82 A HA -0.017 4.303 4.320 0.000 0.000 0.217 82 A C 1.299 178.882 177.584 -0.002 0.000 1.156 82 A CA 0.363 52.400 52.037 0.000 0.000 0.683 82 A CB -0.141 18.860 19.000 0.002 0.000 0.808 82 A HN 0.253 nan 8.150 nan 0.000 0.455 83 R N 0.009 120.507 120.500 -0.003 0.000 2.490 83 R HA 0.326 4.666 4.340 0.000 0.000 0.278 83 R C 0.613 176.910 176.300 -0.005 0.000 1.069 83 R CA 0.163 56.260 56.100 -0.004 0.000 1.080 83 R CB 0.686 30.983 30.300 -0.005 0.000 1.030 83 R HN 0.253 nan 8.270 nan 0.000 0.491 84 S N 1.159 116.856 115.700 -0.005 0.000 2.461 84 S HA -0.102 4.368 4.470 0.000 0.000 0.228 84 S C 0.923 175.519 174.600 -0.007 0.000 1.005 84 S CA 1.069 59.265 58.200 -0.005 0.000 0.942 84 S CB -0.054 63.144 63.200 -0.005 0.000 0.776 84 S HN 0.694 nan 8.310 nan 0.000 0.514 85 D N 0.988 121.383 120.400 -0.007 0.000 2.319 85 D HA 0.053 4.693 4.640 0.000 0.000 0.230 85 D C -0.067 176.226 176.300 -0.011 0.000 1.094 85 D CA 0.079 54.073 54.000 -0.009 0.000 0.856 85 D CB -0.109 40.686 40.800 -0.008 0.000 0.915 85 D HN 0.115 nan 8.370 nan 0.000 0.517 86 V N 1.232 121.139 119.914 -0.011 0.000 2.483 86 V HA 0.159 4.279 4.120 0.000 0.000 0.297 86 V C 0.037 176.123 176.094 -0.013 0.000 1.027 86 V CA -0.669 61.623 62.300 -0.014 0.000 0.855 86 V CB 2.073 33.887 31.823 -0.015 0.000 0.995 86 V HN -0.133 nan 8.190 nan 0.000 0.424 87 D N 3.037 123.427 120.400 -0.016 0.000 2.355 87 D HA 0.300 4.940 4.640 0.000 0.000 0.206 87 D C 0.819 177.110 176.300 -0.015 0.000 1.010 87 D CA 1.122 55.113 54.000 -0.014 0.000 0.875 87 D CB 1.410 42.200 40.800 -0.015 0.000 0.966 87 D HN 0.730 nan 8.370 nan 0.000 0.512 88 G N -0.661 108.126 108.800 -0.022 0.000 2.576 88 G HA2 0.482 4.442 3.960 0.000 0.000 0.290 88 G HA3 0.482 4.442 3.960 0.000 0.000 0.290 88 G C -1.846 173.031 174.900 -0.038 0.000 1.442 88 G CA -0.448 44.636 45.100 -0.025 0.000 0.792 88 G HN -0.087 nan 8.290 nan 0.000 0.491 89 V N 0.002 119.886 119.914 -0.050 0.000 2.638 89 V HA 0.599 4.719 4.120 0.000 0.000 0.306 89 V C -0.482 175.546 176.094 -0.110 0.000 1.052 89 V CA -0.712 61.541 62.300 -0.078 0.000 0.885 89 V CB 1.792 33.563 31.823 -0.087 0.000 0.999 89 V HN 0.660 nan 8.190 nan 0.000 0.424 90 V N 6.217 126.061 119.914 -0.116 0.000 2.357 90 V HA 0.505 4.625 4.120 0.000 0.000 0.284 90 V C -0.217 175.769 176.094 -0.181 0.000 1.018 90 V CA -0.322 61.898 62.300 -0.133 0.000 0.841 90 V CB 1.600 33.372 31.823 -0.085 0.000 0.991 90 V HN 0.687 nan 8.190 nan 0.000 0.437 91 I N 4.848 125.237 120.570 -0.302 0.000 2.330 91 I HA 0.278 4.448 4.170 0.000 0.000 0.286 91 I C 0.702 176.720 176.117 -0.164 0.000 1.025 91 I CA -0.333 60.758 61.300 -0.348 0.000 1.197 91 I CB 1.738 39.248 38.000 -0.817 0.000 1.358 91 I HN 0.661 nan 8.210 nan 0.000 0.467 92 T N 2.611 117.134 114.554 -0.052 0.000 2.814 92 T HA 0.255 4.605 4.350 0.000 0.000 0.297 92 T C -0.320 174.454 174.700 0.125 0.000 0.956 92 T CA -0.181 61.938 62.100 0.031 0.000 1.123 92 T CB 0.861 69.735 68.868 0.010 0.000 0.902 92 T HN 0.547 nan 8.240 nan 0.000 0.528 93 H N 1.033 120.138 119.070 0.059 0.000 3.008 93 H HA 0.516 5.072 4.556 0.000 0.000 0.354 93 H C 0.228 175.607 175.328 0.085 0.000 1.252 93 H CA -0.517 55.593 56.048 0.104 0.000 1.117 93 H CB 1.955 31.863 29.762 0.243 0.000 1.857 93 H HN 0.948 nan 8.280 nan 0.000 0.547 94 G N -0.228 108.471 108.800 -0.168 0.000 2.572 94 G HA2 0.205 4.165 3.960 0.000 0.000 0.261 94 G HA3 0.205 4.165 3.960 0.000 0.000 0.261 94 G C 1.043 176.075 174.900 0.219 0.000 1.197 94 G CA 0.253 45.354 45.100 0.001 0.000 0.870 94 G HN 0.656 nan 8.290 nan 0.000 0.548 95 T N -2.073 112.608 114.554 0.212 0.000 3.014 95 T HA -0.040 4.310 4.350 0.000 0.000 0.263 95 T C 1.452 176.337 174.700 0.309 0.000 1.078 95 T CA 1.324 63.640 62.100 0.361 0.000 1.135 95 T CB -0.066 69.033 68.868 0.384 0.000 0.895 95 T HN 0.318 nan 8.240 nan 0.000 0.480 96 D N 2.719 123.220 120.400 0.169 0.000 2.158 96 D HA -0.078 4.562 4.640 0.000 0.000 0.197 96 D C 1.823 178.196 176.300 0.122 0.000 0.995 96 D CA 2.034 56.097 54.000 0.105 0.000 0.846 96 D CB -0.441 40.391 40.800 0.052 0.000 0.941 96 D HN 0.720 nan 8.370 nan 0.000 0.456 97 T N -1.937 112.724 114.554 0.179 0.000 3.331 97 T HA 0.211 4.561 4.350 0.000 0.000 0.282 97 T C 0.987 175.810 174.700 0.204 0.000 1.010 97 T CA -0.435 61.770 62.100 0.174 0.000 0.928 97 T CB -0.250 68.707 68.868 0.148 0.000 1.154 97 T HN -0.109 nan 8.240 nan 0.000 0.516 98 L N 1.465 122.836 121.223 0.248 0.000 2.711 98 L HA 0.294 4.634 4.340 0.000 0.000 0.242 98 L C 0.617 177.518 176.870 0.053 0.000 1.153 98 L CA 0.926 55.825 54.840 0.099 0.000 0.898 98 L CB -0.483 41.681 42.059 0.175 0.000 1.044 98 L HN 0.151 nan 8.230 nan 0.000 0.437 99 D N -1.447 119.011 120.400 0.097 0.000 2.277 99 D HA -0.044 4.597 4.640 0.000 0.000 0.209 99 D C 1.781 178.085 176.300 0.006 0.000 0.970 99 D CA 0.656 54.696 54.000 0.066 0.000 0.874 99 D CB 0.352 41.195 40.800 0.071 0.000 0.982 99 D HN 0.304 nan 8.370 nan 0.000 0.504 100 E N 0.118 120.320 120.200 0.003 0.000 2.045 100 E HA 0.069 4.419 4.350 0.000 0.000 0.190 100 E C 2.062 178.647 176.600 -0.026 0.000 0.968 100 E CA 0.618 57.036 56.400 0.030 0.000 0.813 100 E CB -0.150 29.578 29.700 0.047 0.000 0.780 100 E HN -0.083 nan 8.360 nan 0.000 0.455 101 S N 1.455 117.050 115.700 -0.174 0.000 2.369 101 S HA -0.161 4.309 4.470 0.000 0.000 0.225 101 S C -0.865 173.418 174.600 -0.528 0.000 1.043 101 S CA 2.013 60.013 58.200 -0.333 0.000 1.074 101 S CB -1.377 61.497 63.200 -0.543 0.000 0.962 101 S HN 0.167 nan 8.310 nan 0.000 0.433 102 P HA -0.101 nan 4.420 nan 0.000 0.216 102 P C 1.210 178.362 177.300 -0.247 0.000 1.150 102 P CA 0.953 63.458 63.100 -0.991 0.000 0.837 102 P CB -0.078 31.125 31.700 -0.828 0.000 0.786 103 Y N -1.117 119.042 120.300 -0.235 0.000 2.373 103 Y HA -0.099 4.451 4.550 0.000 0.000 0.293 103 Y C 2.087 177.939 175.900 -0.081 0.000 1.129 103 Y CA 0.790 58.810 58.100 -0.134 0.000 1.226 103 Y CB -0.862 37.523 38.460 -0.124 0.000 1.000 103 Y HN -0.168 nan 8.280 nan 0.000 0.549 104 F N -0.107 119.710 119.950 -0.222 0.000 2.084 104 F HA -0.187 4.340 4.527 0.000 0.000 0.296 104 F C 1.622 177.293 175.800 -0.215 0.000 1.111 104 F CA 1.594 59.445 58.000 -0.248 0.000 1.224 104 F CB -0.453 38.466 39.000 -0.134 0.000 0.991 104 F HN -0.007 nan 8.300 nan 0.000 0.471 105 L N 0.446 121.775 121.223 0.177 0.000 2.465 105 L HA -0.100 4.240 4.340 0.000 0.000 0.224 105 L C 1.683 178.560 176.870 0.012 0.000 1.145 105 L CA 1.057 55.987 54.840 0.151 0.000 0.834 105 L CB -1.419 40.821 42.059 0.301 0.000 0.944 105 L HN 0.184 nan 8.230 nan 0.000 0.451 106 N N -0.732 117.911 118.700 -0.094 0.000 2.515 106 N HA -0.042 4.698 4.740 0.000 0.000 0.185 106 N C 1.304 176.743 175.510 -0.117 0.000 1.109 106 N CA 0.816 53.812 53.050 -0.090 0.000 0.903 106 N CB 0.188 38.602 38.487 -0.122 0.000 0.969 106 N HN 0.336 nan 8.380 nan 0.000 0.450 107 L N -1.872 119.195 121.223 -0.260 0.000 2.749 107 L HA 0.238 4.578 4.340 0.000 0.000 0.242 107 L C 1.487 178.273 176.870 -0.140 0.000 1.103 107 L CA 0.638 55.345 54.840 -0.221 0.000 0.906 107 L CB 0.253 41.945 42.059 -0.611 0.000 1.228 107 L HN 0.188 nan 8.230 nan 0.000 0.517 108 T N -3.891 110.553 114.554 -0.183 0.000 2.990 108 T HA 0.192 4.542 4.350 0.000 0.000 0.249 108 T C 0.699 175.394 174.700 -0.008 0.000 1.039 108 T CA -0.042 61.993 62.100 -0.108 0.000 1.036 108 T CB 0.057 68.822 68.868 -0.172 0.000 0.994 108 T HN -0.103 nan 8.240 nan 0.000 0.489 109 V N 2.651 122.576 119.914 0.018 0.000 2.508 109 V HA 0.315 4.435 4.120 0.000 0.000 0.281 109 V C 0.395 176.511 176.094 0.037 0.000 1.041 109 V CA -0.334 61.991 62.300 0.041 0.000 1.016 109 V CB 1.039 32.899 31.823 0.061 0.000 0.984 109 V HN 0.389 nan 8.190 nan 0.000 0.478 110 K N 3.634 124.051 120.400 0.028 0.000 2.655 110 K HA 0.479 4.799 4.320 0.000 0.000 0.213 110 K C -0.430 176.180 176.600 0.017 0.000 1.126 110 K CA 0.050 56.349 56.287 0.019 0.000 1.076 110 K CB 0.490 32.996 32.500 0.010 0.000 1.644 110 K HN 0.702 nan 8.250 nan 0.000 0.523 111 S N 0.931 116.646 115.700 0.025 0.000 2.535 111 S HA 0.179 4.649 4.470 0.000 0.000 0.272 111 S C -0.251 174.367 174.600 0.029 0.000 1.149 111 S CA -0.691 57.521 58.200 0.020 0.000 0.888 111 S CB 1.358 64.568 63.200 0.017 0.000 1.110 111 S HN 0.442 nan 8.310 nan 0.000 0.463 112 D N 2.002 122.414 120.400 0.020 0.000 2.224 112 D HA 0.059 4.700 4.640 0.000 0.000 0.205 112 D C 0.166 176.479 176.300 0.021 0.000 0.965 112 D CA 0.870 54.884 54.000 0.024 0.000 0.852 112 D CB 0.079 40.885 40.800 0.010 0.000 0.947 112 D HN 0.505 nan 8.370 nan 0.000 0.494 113 K N 1.732 122.140 120.400 0.014 0.000 2.524 113 K HA 0.068 4.388 4.320 0.000 0.000 0.279 113 K C -2.441 174.167 176.600 0.014 0.000 0.993 113 K CA -0.992 55.300 56.287 0.008 0.000 1.030 113 K CB 0.090 32.592 32.500 0.003 0.000 0.891 113 K HN -0.036 nan 8.250 nan 0.000 0.488 114 P HA 0.022 nan 4.420 nan 0.000 0.271 114 P C -0.934 176.371 177.300 0.009 0.000 1.226 114 P CA -0.204 62.906 63.100 0.017 0.000 0.765 114 P CB 0.633 32.345 31.700 0.020 0.000 0.835 115 V N 5.496 125.424 119.914 0.024 0.000 2.313 115 V HA 0.199 4.319 4.120 0.000 0.000 0.278 115 V C 0.087 176.201 176.094 0.033 0.000 1.017 115 V CA -0.541 61.762 62.300 0.005 0.000 0.823 115 V CB 1.636 33.486 31.823 0.044 0.000 1.010 115 V HN 0.225 nan 8.190 nan 0.000 0.443 116 V N 5.825 125.721 119.914 -0.031 0.000 2.334 116 V HA 0.450 4.570 4.120 0.000 0.000 0.281 116 V C -0.301 175.762 176.094 -0.051 0.000 1.016 116 V CA -0.514 61.794 62.300 0.013 0.000 0.832 116 V CB 1.148 32.973 31.823 0.003 0.000 0.999 116 V HN 0.613 nan 8.190 nan 0.000 0.439 117 F N 3.949 123.874 119.950 -0.042 0.000 2.427 117 F HA 0.534 5.062 4.527 0.000 0.000 0.352 117 F C 0.309 176.067 175.800 -0.069 0.000 1.100 117 F CA 0.124 58.088 58.000 -0.060 0.000 1.191 117 F CB 1.577 40.514 39.000 -0.105 0.000 1.128 117 F HN 0.306 nan 8.300 nan 0.000 0.533 118 V N 3.169 123.137 119.914 0.089 0.000 2.823 118 V HA 0.951 5.071 4.120 0.000 0.000 0.312 118 V C -1.055 175.075 176.094 0.060 0.000 1.072 118 V CA -0.459 61.864 62.300 0.037 0.000 0.937 118 V CB 1.742 33.570 31.823 0.009 0.000 1.013 118 V HN 0.952 nan 8.190 nan 0.000 0.430 119 A N 4.139 126.972 122.820 0.021 0.000 2.602 119 A HA 1.033 5.353 4.320 0.000 0.000 0.290 119 A C -0.939 176.676 177.584 0.050 0.000 1.114 119 A CA -0.202 51.865 52.037 0.051 0.000 0.683 119 A CB 1.752 20.787 19.000 0.060 0.000 1.281 119 A HN 2.108 nan 8.150 nan 0.000 0.416 120 A N -0.110 122.754 122.820 0.072 0.000 2.386 120 A HA 0.667 4.987 4.320 0.000 0.000 0.311 120 A C 0.067 177.708 177.584 0.095 0.000 1.068 120 A CA -0.354 51.727 52.037 0.072 0.000 0.743 120 A CB 1.319 20.349 19.000 0.050 0.000 1.258 120 A HN 1.193 nan 8.150 nan 0.000 0.429 121 M N 0.540 120.198 119.600 0.097 0.000 2.486 121 M HA 0.238 4.718 4.480 0.000 0.000 0.264 121 M C 0.724 177.060 176.300 0.060 0.000 1.125 121 M CA 1.276 56.634 55.300 0.097 0.000 1.144 121 M CB -0.054 32.610 32.600 0.106 0.000 1.353 121 M HN 0.681 nan 8.290 nan 0.000 0.466 122 R N 0.894 121.423 120.500 0.048 0.000 2.589 122 R HA 0.459 4.799 4.340 0.000 0.000 0.293 122 R C -2.397 173.920 176.300 0.027 0.000 0.963 122 R CA -2.018 54.102 56.100 0.032 0.000 0.905 122 R CB 0.518 30.834 30.300 0.026 0.000 1.144 122 R HN 0.024 nan 8.270 nan 0.000 0.459 123 P HA -0.073 nan 4.420 nan 0.000 0.267 123 P C 0.019 177.327 177.300 0.014 0.000 1.200 123 P CA 0.249 63.358 63.100 0.015 0.000 0.772 123 P CB 0.679 32.385 31.700 0.010 0.000 0.855 124 A N 2.847 125.674 122.820 0.012 0.000 2.076 124 A HA -0.160 4.160 4.320 0.000 0.000 0.220 124 A C 1.825 179.414 177.584 0.008 0.000 1.160 124 A CA 2.241 54.285 52.037 0.011 0.000 0.653 124 A CB -1.568 17.438 19.000 0.010 0.000 0.801 124 A HN 0.670 nan 8.150 nan 0.000 0.455 125 T N -2.903 111.655 114.554 0.006 0.000 3.081 125 T HA 0.528 4.878 4.350 0.000 0.000 0.255 125 T C 0.879 175.582 174.700 0.004 0.000 1.113 125 T CA 0.448 62.550 62.100 0.004 0.000 1.082 125 T CB -0.402 68.468 68.868 0.003 0.000 0.939 125 T HN 0.595 nan 8.240 nan 0.000 0.506 126 A N 2.064 124.888 122.820 0.006 0.000 2.406 126 A HA 0.531 4.851 4.320 0.000 0.000 0.243 126 A C 0.519 178.106 177.584 0.005 0.000 1.082 126 A CA -0.644 51.397 52.037 0.006 0.000 0.786 126 A CB -0.089 18.916 19.000 0.008 0.000 1.029 126 A HN 0.389 nan 8.150 nan 0.000 0.495 127 I N 1.071 121.643 120.570 0.004 0.000 2.556 127 I HA 0.061 4.232 4.170 0.000 0.000 0.284 127 I C 0.919 177.038 176.117 0.003 0.000 1.114 127 I CA 0.988 62.290 61.300 0.002 0.000 1.418 127 I CB -0.053 37.947 38.000 0.001 0.000 1.394 127 I HN 0.815 nan 8.210 nan 0.000 0.552 128 S N 3.190 118.891 115.700 0.002 0.000 3.682 128 S HA -0.178 4.292 4.470 0.000 0.000 0.354 128 S C 0.630 175.234 174.600 0.006 0.000 1.034 128 S CA 0.598 58.799 58.200 0.002 0.000 1.084 128 S CB -1.355 61.846 63.200 0.002 0.000 0.903 128 S HN 0.972 nan 8.310 nan 0.000 0.470 129 A N 1.443 124.267 122.820 0.007 0.000 2.546 129 A HA 0.321 4.641 4.320 0.000 0.000 0.243 129 A C 1.311 178.904 177.584 0.015 0.000 1.063 129 A CA 0.400 52.444 52.037 0.013 0.000 0.757 129 A CB 0.238 19.245 19.000 0.012 0.000 0.991 129 A HN 0.577 nan 8.150 nan 0.000 0.503 130 D N 2.883 123.297 120.400 0.023 0.000 2.323 130 D HA -0.032 4.608 4.640 0.000 0.000 0.209 130 D C 1.525 177.844 176.300 0.031 0.000 0.973 130 D CA 1.006 55.023 54.000 0.027 0.000 0.874 130 D CB -0.817 40.006 40.800 0.038 0.000 0.930 130 D HN 0.557 nan 8.370 nan 0.000 0.521 131 G N 2.242 111.061 108.800 0.031 0.000 2.553 131 G HA2 -0.263 3.697 3.960 0.000 0.000 0.218 131 G HA3 -0.263 3.697 3.960 0.000 0.000 0.218 131 G C -0.556 174.365 174.900 0.035 0.000 1.195 131 G CA 1.185 46.304 45.100 0.032 0.000 0.779 131 G HN 0.334 nan 8.290 nan 0.000 0.577 132 P HA -0.173 nan 4.420 nan 0.000 0.215 132 P C 2.030 179.365 177.300 0.059 0.000 1.163 132 P CA 1.737 64.859 63.100 0.037 0.000 0.894 132 P CB -0.156 31.553 31.700 0.015 0.000 0.791 133 M N -0.751 118.872 119.600 0.039 0.000 2.175 133 M HA -0.101 4.379 4.480 0.000 0.000 0.264 133 M C 1.409 177.767 176.300 0.097 0.000 1.063 133 M CA 1.783 57.115 55.300 0.054 0.000 1.119 133 M CB -1.258 31.348 32.600 0.010 0.000 1.377 133 M HN -0.215 nan 8.290 nan 0.000 0.415 134 N N 0.282 119.019 118.700 0.062 0.000 2.120 134 N HA -0.147 4.593 4.740 0.000 0.000 0.188 134 N C 1.616 177.157 175.510 0.052 0.000 1.024 134 N CA 1.471 54.550 53.050 0.048 0.000 0.852 134 N CB -0.719 37.787 38.487 0.032 0.000 1.003 134 N HN 0.369 nan 8.380 nan 0.000 0.424 135 L N -0.135 121.125 121.223 0.062 0.000 2.056 135 L HA -0.073 4.268 4.340 0.000 0.000 0.207 135 L C 2.099 179.005 176.870 0.060 0.000 1.078 135 L CA 1.388 56.257 54.840 0.047 0.000 0.749 135 L CB -0.921 41.165 42.059 0.045 0.000 0.901 135 L HN 0.162 nan 8.230 nan 0.000 0.433 136 Y N 0.057 120.350 120.300 -0.012 0.000 2.165 136 Y HA -0.139 4.411 4.550 0.000 0.000 0.286 136 Y C 2.244 178.134 175.900 -0.016 0.000 1.155 136 Y CA 1.976 60.069 58.100 -0.013 0.000 1.164 136 Y CB -0.664 37.789 38.460 -0.011 0.000 0.978 136 Y HN 0.206 nan 8.280 nan 0.000 0.513 137 G N -0.479 108.392 108.800 0.117 0.000 2.408 137 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 137 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 137 G C 1.768 176.637 174.900 -0.051 0.000 1.150 137 G CA 0.766 45.882 45.100 0.027 0.000 0.776 137 G HN 0.593 nan 8.290 nan 0.000 0.542 138 A N 0.164 122.962 122.820 -0.035 0.000 1.898 138 A HA 0.122 4.442 4.320 0.000 0.000 0.216 138 A C 2.588 180.130 177.584 -0.070 0.000 1.181 138 A CA 1.726 53.739 52.037 -0.039 0.000 0.620 138 A CB -0.539 18.447 19.000 -0.025 0.000 0.819 138 A HN 0.229 nan 8.150 nan 0.000 0.442 139 V N 0.338 120.186 119.914 -0.110 0.000 2.307 139 V HA -0.252 3.868 4.120 0.000 0.000 0.245 139 V C 2.521 178.520 176.094 -0.160 0.000 1.045 139 V CA 2.282 64.503 62.300 -0.131 0.000 1.024 139 V CB -0.681 31.052 31.823 -0.152 0.000 0.651 139 V HN 0.681 nan 8.190 nan 0.000 0.449 140 K N 0.051 120.300 120.400 -0.253 0.000 2.074 140 K HA -0.202 4.118 4.320 0.000 0.000 0.209 140 K C 2.049 178.581 176.600 -0.114 0.000 1.048 140 K CA 1.937 58.083 56.287 -0.234 0.000 0.926 140 K CB -0.233 32.078 32.500 -0.316 0.000 0.713 140 K HN 0.336 nan 8.250 nan 0.000 0.444 141 V N 1.009 120.876 119.914 -0.078 0.000 2.358 141 V HA -0.205 3.915 4.120 0.000 0.000 0.246 141 V C 2.397 178.500 176.094 0.015 0.000 1.047 141 V CA 1.931 64.228 62.300 -0.007 0.000 1.035 141 V CB -0.581 31.252 31.823 0.016 0.000 0.658 141 V HN 0.502 nan 8.190 nan 0.000 0.452 142 A N -0.289 122.521 122.820 -0.017 0.000 2.015 142 A HA 0.067 4.387 4.320 0.000 0.000 0.219 142 A C 2.180 179.751 177.584 -0.021 0.000 1.163 142 A CA 1.640 53.667 52.037 -0.016 0.000 0.646 142 A CB -0.423 18.555 19.000 -0.036 0.000 0.806 142 A HN 0.570 nan 8.150 nan 0.000 0.448 143 A N -0.868 121.930 122.820 -0.038 0.000 2.275 143 A HA 0.215 4.535 4.320 0.000 0.000 0.212 143 A C 0.542 178.113 177.584 -0.022 0.000 1.201 143 A CA 0.353 52.368 52.037 -0.038 0.000 0.843 143 A CB -0.164 18.799 19.000 -0.061 0.000 0.873 143 A HN 0.357 nan 8.150 nan 0.000 0.492 144 D N 0.137 120.534 120.400 -0.004 0.000 2.295 144 D HA 0.235 4.875 4.640 0.000 0.000 0.248 144 D C 0.905 177.223 176.300 0.029 0.000 1.154 144 D CA -0.224 53.788 54.000 0.019 0.000 0.857 144 D CB 0.896 41.729 40.800 0.055 0.000 1.117 144 D HN -0.093 nan 8.370 nan 0.000 0.468 145 K N 2.935 123.345 120.400 0.017 0.000 2.211 145 K HA -0.133 4.187 4.320 0.000 0.000 0.203 145 K C 1.209 177.814 176.600 0.009 0.000 1.050 145 K CA 0.518 56.810 56.287 0.009 0.000 0.945 145 K CB -0.140 32.362 32.500 0.002 0.000 0.732 145 K HN 0.379 nan 8.250 nan 0.000 0.451 146 N N 1.222 119.940 118.700 0.030 0.000 2.512 146 N HA -0.083 4.657 4.740 0.000 0.000 0.183 146 N C 0.942 176.415 175.510 -0.061 0.000 1.073 146 N CA 0.775 53.834 53.050 0.015 0.000 0.911 146 N CB 0.039 38.573 38.487 0.079 0.000 0.964 146 N HN 0.122 nan 8.380 nan 0.000 0.447 147 S N -1.315 114.389 115.700 0.007 0.000 2.631 147 S HA 0.209 4.679 4.470 0.000 0.000 0.217 147 S C 0.622 175.175 174.600 -0.078 0.000 0.958 147 S CA -0.407 57.760 58.200 -0.055 0.000 0.920 147 S CB 0.037 63.337 63.200 0.166 0.000 0.776 147 S HN 0.117 nan 8.310 nan 0.000 0.517 148 R N 0.881 121.346 120.500 -0.059 0.000 2.539 148 R HA 0.488 4.828 4.340 0.000 0.000 0.275 148 R C 1.093 177.370 176.300 -0.038 0.000 1.077 148 R CA 0.412 56.493 56.100 -0.032 0.000 1.097 148 R CB 0.208 30.498 30.300 -0.017 0.000 1.018 148 R HN 0.354 nan 8.270 nan 0.000 0.483 149 G N 1.886 110.690 108.800 0.008 0.000 2.273 149 G HA2 -0.325 3.635 3.960 0.000 0.000 0.280 149 G HA3 -0.325 3.635 3.960 0.000 0.000 0.280 149 G C 0.461 175.410 174.900 0.082 0.000 1.047 149 G CA 0.296 45.432 45.100 0.061 0.000 0.869 149 G HN 0.680 nan 8.290 nan 0.000 0.502 150 R N -0.489 120.010 120.500 -0.003 0.000 2.476 150 R HA 0.463 4.803 4.340 0.000 0.000 0.276 150 R C 1.395 177.524 176.300 -0.285 0.000 0.941 150 R CA 0.390 56.422 56.100 -0.114 0.000 1.088 150 R CB 0.770 30.954 30.300 -0.194 0.000 1.216 150 R HN 1.523 nan 8.270 nan 0.000 0.533 151 G N 0.849 109.491 108.800 -0.262 0.000 2.728 151 G HA2 -0.240 3.720 3.960 0.000 0.000 0.294 151 G HA3 -0.240 3.720 3.960 0.000 0.000 0.294 151 G C -0.485 174.358 174.900 -0.094 0.000 1.342 151 G CA -0.796 44.088 45.100 -0.360 0.000 0.866 151 G HN -0.017 nan 8.290 nan 0.000 0.534 152 V N 0.931 120.822 119.914 -0.038 0.000 2.572 152 V HA 0.445 4.565 4.120 0.000 0.000 0.291 152 V C 1.089 177.219 176.094 0.061 0.000 1.039 152 V CA 0.184 62.520 62.300 0.060 0.000 1.055 152 V CB 0.735 32.624 31.823 0.110 0.000 0.969 152 V HN 0.637 nan 8.190 nan 0.000 0.482 153 L N 5.310 126.601 121.223 0.113 0.000 2.331 153 L HA 0.688 5.028 4.340 0.000 0.000 0.275 153 L C -0.616 176.334 176.870 0.135 0.000 1.022 153 L CA -0.838 54.069 54.840 0.112 0.000 0.812 153 L CB 1.959 44.088 42.059 0.116 0.000 1.257 153 L HN 0.305 nan 8.230 nan 0.000 0.435 154 V N 3.014 122.980 119.914 0.087 0.000 2.407 154 V HA 0.372 4.492 4.120 0.000 0.000 0.291 154 V C -0.303 175.791 176.094 0.001 0.000 1.018 154 V CA -0.572 61.747 62.300 0.031 0.000 0.842 154 V CB 2.059 33.849 31.823 -0.056 0.000 0.996 154 V HN 0.429 nan 8.190 nan 0.000 0.426 155 V N 7.156 127.059 119.914 -0.018 0.000 2.350 155 V HA 0.647 4.767 4.120 0.000 0.000 0.285 155 V C -0.543 175.515 176.094 -0.060 0.000 1.014 155 V CA -0.298 61.983 62.300 -0.032 0.000 0.831 155 V CB 1.364 33.181 31.823 -0.010 0.000 1.000 155 V HN 0.667 nan 8.190 nan 0.000 0.433 156 L N 3.461 124.644 121.223 -0.066 0.000 2.506 156 L HA 0.572 4.912 4.340 0.000 0.000 0.257 156 L C 0.267 177.126 176.870 -0.018 0.000 0.964 156 L CA -0.549 54.272 54.840 -0.033 0.000 0.836 156 L CB 1.784 43.823 42.059 -0.034 0.000 1.384 156 L HN 0.541 nan 8.230 nan 0.000 0.410 157 N N 1.852 120.555 118.700 0.006 0.000 2.727 157 N HA -0.226 4.514 4.740 0.000 0.000 0.249 157 N C -0.316 175.161 175.510 -0.055 0.000 1.048 157 N CA 1.216 54.264 53.050 -0.004 0.000 0.714 157 N CB -0.828 37.675 38.487 0.026 0.000 0.959 157 N HN 0.805 nan 8.380 nan 0.000 0.544 158 D N -2.940 117.429 120.400 -0.051 0.000 3.076 158 D HA -0.219 4.421 4.640 0.000 0.000 0.218 158 D C -0.377 175.837 176.300 -0.144 0.000 1.156 158 D CA 1.048 55.009 54.000 -0.066 0.000 0.921 158 D CB -0.550 40.223 40.800 -0.045 0.000 1.113 158 D HN 0.503 nan 8.370 nan 0.000 0.418 159 R N -0.016 120.355 120.500 -0.215 0.000 2.732 159 R HA 0.722 5.062 4.340 0.000 0.000 0.278 159 R C 0.454 176.637 176.300 -0.196 0.000 0.976 159 R CA -0.755 55.109 56.100 -0.393 0.000 0.963 159 R CB 1.115 30.873 30.300 -0.903 0.000 1.150 159 R HN 0.059 nan 8.270 nan 0.000 0.478 160 I N 1.072 121.575 120.570 -0.112 0.000 2.464 160 I HA 0.332 4.502 4.170 0.000 0.000 0.277 160 I C 0.475 176.719 176.117 0.212 0.000 1.040 160 I CA -0.588 60.743 61.300 0.052 0.000 1.153 160 I CB 1.897 39.930 38.000 0.054 0.000 1.274 160 I HN 0.542 nan 8.210 nan 0.000 0.469 161 G N 2.988 111.932 108.800 0.240 0.000 2.389 161 G HA2 0.406 4.366 3.960 0.000 0.000 0.328 161 G HA3 0.406 4.366 3.960 0.000 0.000 0.328 161 G C -0.511 174.508 174.900 0.199 0.000 1.133 161 G CA -0.350 44.944 45.100 0.323 0.000 0.891 161 G HN 0.446 nan 8.290 nan 0.000 0.485 162 S N 0.216 116.034 115.700 0.196 0.000 2.565 162 S HA 0.400 4.870 4.470 0.000 0.000 0.276 162 S C 1.684 176.301 174.600 0.027 0.000 1.326 162 S CA 0.152 58.402 58.200 0.084 0.000 1.045 162 S CB 1.001 64.236 63.200 0.058 0.000 0.918 162 S HN 1.061 nan 8.310 nan 0.000 0.505 163 A N 4.562 127.375 122.820 -0.011 0.000 2.076 163 A HA -0.081 4.239 4.320 0.000 0.000 0.220 163 A C 2.055 179.645 177.584 0.010 0.000 1.160 163 A CA 1.690 53.727 52.037 0.001 0.000 0.653 163 A CB -0.506 18.499 19.000 0.009 0.000 0.801 163 A HN 0.831 nan 8.150 nan 0.000 0.455 164 R N -1.334 119.087 120.500 -0.133 0.000 2.119 164 R HA 0.041 4.381 4.340 0.000 0.000 0.222 164 R C 0.965 176.958 176.300 -0.512 0.000 1.088 164 R CA 1.709 57.575 56.100 -0.389 0.000 0.984 164 R CB -0.474 29.428 30.300 -0.663 0.000 0.884 164 R HN 0.467 nan 8.270 nan 0.000 0.447 165 F N -1.132 118.806 119.950 -0.020 0.000 2.592 165 F HA 0.348 4.875 4.527 0.000 0.000 0.280 165 F C 0.710 176.502 175.800 -0.013 0.000 1.083 165 F CA -1.066 56.913 58.000 -0.035 0.000 1.365 165 F CB -0.563 38.421 39.000 -0.026 0.000 1.100 165 F HN -0.164 nan 8.300 nan 0.000 0.633 166 I N 0.803 121.495 120.570 0.203 0.000 2.880 166 I HA 0.159 4.329 4.170 0.000 0.000 0.296 166 I C 0.384 176.625 176.117 0.206 0.000 1.220 166 I CA 0.488 61.916 61.300 0.214 0.000 1.435 166 I CB 0.259 38.396 38.000 0.229 0.000 1.339 166 I HN 0.078 nan 8.210 nan 0.000 0.583 167 S N 6.102 121.948 115.700 0.244 0.000 2.537 167 S HA 0.358 4.828 4.470 0.000 0.000 0.271 167 S C -0.865 173.711 174.600 -0.040 0.000 1.148 167 S CA -1.025 57.263 58.200 0.147 0.000 0.868 167 S CB 0.871 64.098 63.200 0.045 0.000 1.115 167 S HN 0.639 nan 8.310 nan 0.000 0.461 168 K N 2.639 122.861 120.400 -0.296 0.000 2.278 168 K HA 0.192 4.512 4.320 0.000 0.000 0.289 168 K C 1.251 177.653 176.600 -0.331 0.000 1.080 168 K CA 0.371 56.212 56.287 -0.743 0.000 0.934 168 K CB -0.056 32.020 32.500 -0.705 0.000 1.093 168 K HN 0.729 nan 8.250 nan 0.000 0.459 169 T N 0.467 114.865 114.554 -0.260 0.000 3.081 169 T HA 0.031 4.381 4.350 0.000 0.000 0.255 169 T C 0.509 175.139 174.700 -0.116 0.000 1.113 169 T CA -0.108 61.912 62.100 -0.133 0.000 1.082 169 T CB 0.031 68.852 68.868 -0.078 0.000 0.939 169 T HN 0.398 nan 8.240 nan 0.000 0.506 170 N N -0.169 118.441 118.700 -0.150 0.000 2.225 170 N HA 0.557 5.297 4.740 0.000 0.000 0.298 170 N C 0.856 176.300 175.510 -0.109 0.000 1.076 170 N CA 0.060 53.049 53.050 -0.102 0.000 0.792 170 N CB 2.159 40.605 38.487 -0.069 0.000 1.498 170 N HN 0.070 nan 8.380 nan 0.000 0.474 171 A N 1.799 124.574 122.820 -0.074 0.000 1.972 171 A HA -0.011 4.309 4.320 0.000 0.000 0.219 171 A C 0.977 178.535 177.584 -0.044 0.000 1.169 171 A CA 1.559 53.560 52.037 -0.061 0.000 0.635 171 A CB 0.018 18.990 19.000 -0.048 0.000 0.810 171 A HN 0.582 nan 8.150 nan 0.000 0.446 172 S N -1.261 114.418 115.700 -0.035 0.000 3.053 172 S HA 0.149 4.619 4.470 0.000 0.000 0.255 172 S C 0.149 174.747 174.600 -0.003 0.000 0.976 172 S CA 0.141 58.333 58.200 -0.014 0.000 1.159 172 S CB 0.342 63.535 63.200 -0.011 0.000 1.110 172 S HN 0.747 nan 8.310 nan 0.000 0.633 173 T N -0.484 114.065 114.554 -0.009 0.000 2.929 173 T HA 0.637 4.988 4.350 0.000 0.000 0.284 173 T C 1.241 175.962 174.700 0.034 0.000 1.014 173 T CA -0.825 61.280 62.100 0.009 0.000 1.051 173 T CB 0.904 69.774 68.868 0.003 0.000 1.028 173 T HN 0.023 nan 8.240 nan 0.000 0.485 174 L N 0.799 122.051 121.223 0.047 0.000 2.093 174 L HA -0.005 4.335 4.340 0.000 0.000 0.208 174 L C 2.116 179.047 176.870 0.102 0.000 1.085 174 L CA 1.387 56.271 54.840 0.074 0.000 0.755 174 L CB -0.440 41.651 42.059 0.054 0.000 0.904 174 L HN 0.819 nan 8.230 nan 0.000 0.435 175 D N -1.851 118.596 120.400 0.079 0.000 2.325 175 D HA -0.105 4.535 4.640 0.000 0.000 0.234 175 D C 1.696 178.060 176.300 0.106 0.000 1.122 175 D CA 0.439 54.500 54.000 0.100 0.000 0.850 175 D CB -0.082 40.763 40.800 0.075 0.000 0.921 175 D HN 0.049 nan 8.370 nan 0.000 0.513 176 T N -0.405 114.184 114.554 0.057 0.000 2.778 176 T HA -0.148 4.202 4.350 0.000 0.000 0.269 176 T C 0.267 174.885 174.700 -0.137 0.000 1.050 176 T CA 0.621 62.671 62.100 -0.082 0.000 1.137 176 T CB -0.528 68.210 68.868 -0.218 0.000 0.860 176 T HN 0.100 nan 8.240 nan 0.000 0.468 177 F N 3.885 123.896 119.950 0.100 0.000 2.434 177 F HA 0.395 4.922 4.527 0.000 0.000 0.358 177 F C 0.748 176.687 175.800 0.233 0.000 1.136 177 F CA -0.441 57.640 58.000 0.136 0.000 1.157 177 F CB 0.494 39.573 39.000 0.133 0.000 1.167 177 F HN 0.118 nan 8.300 nan 0.000 0.539 178 K N 1.896 122.452 120.400 0.260 0.000 2.507 178 K HA 0.914 5.234 4.320 0.000 0.000 0.284 178 K C -1.842 174.742 176.600 -0.026 0.000 1.038 178 K CA -1.273 55.082 56.287 0.112 0.000 0.903 178 K CB 1.918 34.458 32.500 0.066 0.000 1.531 178 K HN 0.333 nan 8.250 nan 0.000 0.430 179 A N 1.402 124.101 122.820 -0.202 0.000 2.745 179 A HA 0.398 4.718 4.320 0.000 0.000 0.301 179 A C -2.065 175.395 177.584 -0.205 0.000 1.188 179 A CA -1.240 50.708 52.037 -0.149 0.000 0.746 179 A CB 0.883 19.820 19.000 -0.106 0.000 1.207 179 A HN 0.532 nan 8.150 nan 0.000 0.432 180 P HA -0.196 nan 4.420 nan 0.000 0.217 180 P C 0.693 177.912 177.300 -0.134 0.000 1.148 180 P CA 1.464 64.492 63.100 -0.120 0.000 0.828 180 P CB 0.450 32.104 31.700 -0.077 0.000 0.783 181 E N -0.712 119.395 120.200 -0.155 0.000 2.452 181 E HA -0.002 4.348 4.350 0.000 0.000 0.197 181 E C 1.102 177.548 176.600 -0.257 0.000 1.022 181 E CA 0.568 56.866 56.400 -0.170 0.000 0.890 181 E CB 0.279 29.892 29.700 -0.145 0.000 0.918 181 E HN 0.386 nan 8.360 nan 0.000 0.496 182 E N -0.492 119.504 120.200 -0.339 0.000 2.508 182 E HA 0.258 4.608 4.350 0.000 0.000 0.217 182 E C 0.826 177.249 176.600 -0.294 0.000 0.896 182 E CA 0.473 56.595 56.400 -0.464 0.000 1.118 182 E CB 0.978 30.045 29.700 -1.055 0.000 1.133 182 E HN 0.179 nan 8.360 nan 0.000 0.526 183 G N 0.473 109.096 108.800 -0.296 0.000 2.569 183 G HA2 -0.306 3.654 3.960 0.000 0.000 0.259 183 G HA3 -0.306 3.654 3.960 0.000 0.000 0.259 183 G C -0.691 173.982 174.900 -0.379 0.000 1.263 183 G CA -0.061 44.832 45.100 -0.345 0.000 0.928 183 G HN 0.157 nan 8.290 nan 0.000 0.572 184 Y N -0.685 119.653 120.300 0.064 0.000 2.487 184 Y HA 0.618 5.168 4.550 0.000 0.000 0.337 184 Y C 1.647 177.621 175.900 0.123 0.000 1.076 184 Y CA -0.968 57.192 58.100 0.100 0.000 1.115 184 Y CB 1.549 40.058 38.460 0.082 0.000 1.235 184 Y HN 0.376 nan 8.280 nan 0.000 0.468 185 L N 1.226 122.649 121.223 0.334 0.000 2.093 185 L HA 0.119 4.459 4.340 0.000 0.000 0.208 185 L C 1.012 178.094 176.870 0.353 0.000 1.085 185 L CA 1.157 56.184 54.840 0.311 0.000 0.755 185 L CB -0.315 41.931 42.059 0.312 0.000 0.904 185 L HN 0.837 nan 8.230 nan 0.000 0.435 186 G N -1.170 107.783 108.800 0.255 0.000 2.608 186 G HA2 0.529 4.489 3.960 0.000 0.000 0.291 186 G HA3 0.529 4.489 3.960 0.000 0.000 0.291 186 G C -1.685 173.198 174.900 -0.029 0.000 1.425 186 G CA -0.003 45.128 45.100 0.051 0.000 0.787 186 G HN -0.129 nan 8.290 nan 0.000 0.484 187 V N -2.440 117.437 119.914 -0.062 0.000 3.078 187 V HA 0.830 4.950 4.120 0.000 0.000 0.311 187 V C -0.691 175.396 176.094 -0.012 0.000 1.138 187 V CA -1.238 61.027 62.300 -0.058 0.000 1.007 187 V CB 1.967 33.768 31.823 -0.037 0.000 1.045 187 V HN 0.758 nan 8.190 nan 0.000 0.432 188 I N 3.804 124.368 120.570 -0.010 0.000 2.405 188 I HA 0.527 4.697 4.170 0.000 0.000 0.280 188 I C -1.135 175.028 176.117 0.077 0.000 1.027 188 I CA -0.289 61.033 61.300 0.036 0.000 1.161 188 I CB 1.376 39.379 38.000 0.005 0.000 1.300 188 I HN 0.388 nan 8.210 nan 0.000 0.463 189 I N 4.330 125.004 120.570 0.173 0.000 2.498 189 I HA 0.363 4.533 4.170 0.000 0.000 0.290 189 I C 1.006 177.228 176.117 0.175 0.000 1.032 189 I CA -0.570 60.809 61.300 0.133 0.000 1.073 189 I CB 1.442 39.471 38.000 0.049 0.000 1.251 189 I HN 0.806 nan 8.210 nan 0.000 0.426 190 G N 4.856 113.712 108.800 0.094 0.000 2.356 190 G HA2 -0.289 3.671 3.960 0.000 0.000 0.296 190 G HA3 -0.289 3.671 3.960 0.000 0.000 0.296 190 G C 0.522 175.472 174.900 0.083 0.000 1.022 190 G CA 0.905 46.053 45.100 0.079 0.000 0.961 190 G HN 0.950 nan 8.290 nan 0.000 0.510 191 D N -1.736 118.717 120.400 0.088 0.000 2.772 191 D HA -0.163 4.477 4.640 0.000 0.000 0.233 191 D C 0.383 176.718 176.300 0.057 0.000 1.143 191 D CA 2.083 56.149 54.000 0.111 0.000 0.700 191 D CB -0.866 39.998 40.800 0.106 0.000 1.076 191 D HN 0.895 nan 8.370 nan 0.000 0.430 192 K N -0.006 120.413 120.400 0.033 0.000 2.501 192 K HA 0.512 4.832 4.320 0.000 0.000 0.252 192 K C -0.171 176.306 176.600 -0.205 0.000 0.934 192 K CA -0.874 55.340 56.287 -0.123 0.000 0.797 192 K CB 1.693 34.069 32.500 -0.208 0.000 1.270 192 K HN 0.017 nan 8.250 nan 0.000 0.431 193 I N 2.962 123.345 120.570 -0.313 0.000 2.342 193 I HA 0.210 4.380 4.170 0.000 0.000 0.291 193 I C -0.857 174.980 176.117 -0.466 0.000 1.010 193 I CA -0.552 60.556 61.300 -0.319 0.000 1.308 193 I CB 0.409 38.232 38.000 -0.295 0.000 1.400 193 I HN 0.466 nan 8.210 nan 0.000 0.488 194 Y N 5.976 126.150 120.300 -0.210 0.000 2.712 194 Y HA 0.353 4.904 4.550 0.000 0.000 0.328 194 Y C -0.481 175.337 175.900 -0.137 0.000 0.995 194 Y CA -0.664 57.367 58.100 -0.115 0.000 1.283 194 Y CB 0.377 38.804 38.460 -0.054 0.000 1.092 194 Y HN 0.381 nan 8.280 nan 0.000 0.519 195 Y N 2.403 122.777 120.300 0.124 0.000 2.377 195 Y HA 0.065 4.615 4.550 0.000 0.000 0.330 195 Y C 1.239 177.207 175.900 0.112 0.000 1.108 195 Y CA 0.472 58.634 58.100 0.103 0.000 1.308 195 Y CB 0.963 39.461 38.460 0.064 0.000 1.216 195 Y HN 0.625 nan 8.280 nan 0.000 0.518 196 Q N 0.955 120.924 119.800 0.282 0.000 2.477 196 Q HA 0.113 4.453 4.340 0.000 0.000 0.252 196 Q C -0.054 176.041 176.000 0.158 0.000 0.869 196 Q CA 0.457 56.373 55.803 0.188 0.000 0.969 196 Q CB 1.087 29.914 28.738 0.149 0.000 1.144 196 Q HN 0.758 nan 8.270 nan 0.000 0.577 197 T N -1.252 113.409 114.554 0.178 0.000 2.896 197 T HA 0.678 5.028 4.350 0.000 0.000 0.297 197 T C -0.771 174.008 174.700 0.131 0.000 1.108 197 T CA -0.958 61.222 62.100 0.135 0.000 1.004 197 T CB 2.539 71.477 68.868 0.116 0.000 1.159 197 T HN -0.068 nan 8.240 nan 0.000 0.499 198 R N 0.381 120.942 120.500 0.102 0.000 2.740 198 R HA 0.570 4.910 4.340 0.000 0.000 0.282 198 R C -1.016 175.356 176.300 0.121 0.000 0.969 198 R CA -1.113 55.037 56.100 0.083 0.000 0.918 198 R CB 1.835 32.169 30.300 0.055 0.000 1.175 198 R HN 0.567 nan 8.270 nan 0.000 0.464 199 L N 2.334 123.621 121.223 0.106 0.000 2.477 199 L HA 0.051 4.391 4.340 0.000 0.000 0.272 199 L C 0.076 177.042 176.870 0.160 0.000 1.157 199 L CA 0.587 55.510 54.840 0.139 0.000 0.889 199 L CB 0.307 42.348 42.059 -0.030 0.000 1.158 199 L HN 0.523 nan 8.230 nan 0.000 0.473 200 D N 4.320 124.832 120.400 0.187 0.000 3.072 200 D HA 0.190 4.830 4.640 0.000 0.000 0.250 200 D C -0.571 175.805 176.300 0.127 0.000 1.304 200 D CA 0.095 54.179 54.000 0.140 0.000 0.861 200 D CB -0.020 40.855 40.800 0.124 0.000 1.062 200 D HN 0.321 nan 8.370 nan 0.000 0.481 201 K N -0.620 119.853 120.400 0.123 0.000 2.480 201 K HA 0.383 4.703 4.320 0.000 0.000 0.258 201 K C -0.727 175.890 176.600 0.028 0.000 0.990 201 K CA -1.027 55.298 56.287 0.063 0.000 0.857 201 K CB 1.853 34.387 32.500 0.057 0.000 1.384 201 K HN -0.208 nan 8.250 nan 0.000 0.446 202 V N 2.683 122.487 119.914 -0.184 0.000 2.572 202 V HA 0.187 4.307 4.120 0.000 0.000 0.291 202 V C -0.067 175.940 176.094 -0.145 0.000 1.039 202 V CA 0.127 62.210 62.300 -0.363 0.000 1.055 202 V CB -0.158 31.147 31.823 -0.863 0.000 0.969 202 V HN 0.954 nan 8.190 nan 0.000 0.482 203 H N 0.593 119.612 119.070 -0.084 0.000 2.948 203 H HA 0.630 5.186 4.556 0.000 0.000 0.315 203 H C 0.386 175.724 175.328 0.016 0.000 1.360 203 H CA -0.194 55.858 56.048 0.006 0.000 1.125 203 H CB 0.859 30.613 29.762 -0.013 0.000 1.844 203 H HN 0.755 nan 8.280 nan 0.000 0.529 204 T N -2.158 112.509 114.554 0.189 0.000 13.588 204 T HA -0.415 3.935 4.350 0.000 0.000 0.411 204 T C 1.850 176.565 174.700 0.025 0.000 1.448 204 T CA 3.891 66.060 62.100 0.115 0.000 2.302 204 T CB -2.530 66.451 68.868 0.190 0.000 2.729 204 T HN 1.537 nan 8.240 nan 0.000 0.423 205 T N 0.285 114.832 114.554 -0.011 0.000 2.778 205 T HA -0.120 4.230 4.350 0.000 0.000 0.269 205 T C 1.843 176.514 174.700 -0.048 0.000 1.050 205 T CA 1.779 63.862 62.100 -0.028 0.000 1.137 205 T CB -0.522 68.325 68.868 -0.035 0.000 0.860 205 T HN 0.823 nan 8.240 nan 0.000 0.468 206 R N 0.946 121.389 120.500 -0.094 0.000 2.359 206 R HA 0.361 4.702 4.340 0.000 0.000 0.231 206 R C 0.714 176.993 176.300 -0.035 0.000 0.913 206 R CA -0.148 55.897 56.100 -0.092 0.000 1.075 206 R CB 0.327 30.532 30.300 -0.158 0.000 1.087 206 R HN 0.284 nan 8.270 nan 0.000 0.515 207 S N 0.472 116.196 115.700 0.041 0.000 2.545 207 S HA 0.109 4.580 4.470 0.000 0.000 0.275 207 S C 1.388 176.015 174.600 0.045 0.000 1.299 207 S CA -0.762 57.560 58.200 0.202 0.000 1.048 207 S CB 1.373 64.751 63.200 0.297 0.000 0.938 207 S HN 0.156 nan 8.310 nan 0.000 0.496 208 V N 3.099 122.961 119.914 -0.087 0.000 3.306 208 V HA 0.358 4.478 4.120 0.000 0.000 0.264 208 V C 0.287 176.164 176.094 -0.362 0.000 1.149 208 V CA 0.227 62.376 62.300 -0.251 0.000 1.143 208 V CB -1.220 30.437 31.823 -0.277 0.000 0.767 208 V HN 0.667 nan 8.190 nan 0.000 0.476 209 F N 2.274 122.120 119.950 -0.173 0.000 2.495 209 F HA 0.588 5.115 4.527 0.000 0.000 0.365 209 F C 0.345 176.044 175.800 -0.168 0.000 1.090 209 F CA -0.243 57.609 58.000 -0.246 0.000 1.235 209 F CB 0.345 39.102 39.000 -0.405 0.000 1.119 209 F HN 0.068 nan 8.300 nan 0.000 0.562 210 D N 2.163 122.581 120.400 0.030 0.000 2.736 210 D HA 0.323 4.963 4.640 0.000 0.000 0.243 210 D C -0.341 175.963 176.300 0.007 0.000 1.304 210 D CA -0.443 53.561 54.000 0.006 0.000 0.934 210 D CB 1.752 42.549 40.800 -0.005 0.000 1.382 210 D HN 0.288 nan 8.370 nan 0.000 0.571 211 V N 1.537 121.457 119.914 0.010 0.000 3.043 211 V HA 0.265 4.385 4.120 0.000 0.000 0.357 211 V C 1.295 177.416 176.094 0.045 0.000 1.372 211 V CA -0.075 62.244 62.300 0.032 0.000 1.214 211 V CB -0.000 31.859 31.823 0.060 0.000 1.224 211 V HN 0.441 nan 8.190 nan 0.000 0.507 212 T N 1.576 116.149 114.554 0.032 0.000 2.788 212 T HA -0.082 4.268 4.350 0.000 0.000 0.268 212 T C 1.263 175.980 174.700 0.027 0.000 1.044 212 T CA 2.150 64.268 62.100 0.030 0.000 1.139 212 T CB -0.270 68.610 68.868 0.020 0.000 0.867 212 T HN 0.589 nan 8.240 nan 0.000 0.454 213 N N 1.013 119.727 118.700 0.024 0.000 2.275 213 N HA 0.223 4.963 4.740 0.000 0.000 0.236 213 N C -0.936 174.589 175.510 0.025 0.000 1.154 213 N CA -0.029 53.034 53.050 0.022 0.000 0.866 213 N CB 0.867 39.364 38.487 0.016 0.000 1.093 213 N HN 0.190 nan 8.380 nan 0.000 0.515 214 V N 1.231 121.165 119.914 0.032 0.000 2.383 214 V HA 0.154 4.274 4.120 0.000 0.000 0.275 214 V C 0.674 176.791 176.094 0.038 0.000 1.036 214 V CA -0.409 61.913 62.300 0.036 0.000 0.889 214 V CB 1.776 33.625 31.823 0.044 0.000 0.985 214 V HN 0.020 nan 8.190 nan 0.000 0.459 215 D N 2.695 123.114 120.400 0.031 0.000 2.149 215 D HA 0.053 4.693 4.640 0.000 0.000 0.206 215 D C 0.812 177.130 176.300 0.029 0.000 0.967 215 D CA 1.143 55.159 54.000 0.027 0.000 0.848 215 D CB 0.395 41.208 40.800 0.022 0.000 0.998 215 D HN 0.498 nan 8.370 nan 0.000 0.474 216 K N 0.253 120.672 120.400 0.032 0.000 2.513 216 K HA 0.375 4.695 4.320 0.000 0.000 0.251 216 K C -1.173 175.452 176.600 0.040 0.000 0.939 216 K CA -0.509 55.798 56.287 0.033 0.000 0.793 216 K CB 1.547 34.063 32.500 0.027 0.000 1.241 216 K HN -0.129 nan 8.250 nan 0.000 0.431 217 L N 4.252 125.505 121.223 0.049 0.000 2.399 217 L HA 0.422 4.762 4.340 0.000 0.000 0.266 217 L C -1.907 174.991 176.870 0.046 0.000 1.114 217 L CA -2.121 52.753 54.840 0.056 0.000 0.804 217 L CB 0.685 42.796 42.059 0.087 0.000 1.146 217 L HN 0.566 nan 8.230 nan 0.000 0.451 218 P HA 0.111 nan 4.420 nan 0.000 0.268 218 P C -0.880 176.448 177.300 0.046 0.000 1.205 218 P CA -0.339 62.787 63.100 0.043 0.000 0.771 218 P CB 0.650 32.374 31.700 0.042 0.000 0.858 219 A N 2.750 125.598 122.820 0.047 0.000 2.409 219 A HA 0.450 4.770 4.320 0.000 0.000 0.262 219 A C -0.321 177.294 177.584 0.051 0.000 1.113 219 A CA -0.071 51.994 52.037 0.046 0.000 0.790 219 A CB -0.054 18.974 19.000 0.047 0.000 1.046 219 A HN 0.380 nan 8.150 nan 0.000 0.496 220 V N 3.987 123.931 119.914 0.049 0.000 2.577 220 V HA 0.349 4.469 4.120 0.000 0.000 0.303 220 V C -1.024 175.098 176.094 0.048 0.000 1.042 220 V CA -0.827 61.507 62.300 0.057 0.000 0.872 220 V CB 1.945 33.808 31.823 0.067 0.000 0.998 220 V HN 0.940 nan 8.190 nan 0.000 0.423 221 D N 3.381 123.808 120.400 0.045 0.000 2.272 221 D HA 0.666 5.306 4.640 0.000 0.000 0.247 221 D C -0.498 175.826 176.300 0.039 0.000 0.990 221 D CA -0.233 53.785 54.000 0.029 0.000 0.931 221 D CB 2.451 43.255 40.800 0.008 0.000 1.195 221 D HN 0.351 nan 8.370 nan 0.000 0.477 222 I N 1.507 122.096 120.570 0.032 0.000 2.389 222 I HA 0.369 4.539 4.170 0.000 0.000 0.288 222 I C -0.347 175.793 176.117 0.039 0.000 0.999 222 I CA -0.613 60.716 61.300 0.049 0.000 1.129 222 I CB 1.427 39.462 38.000 0.058 0.000 1.288 222 I HN 0.060 nan 8.210 nan 0.000 0.444 223 I N 6.045 126.642 120.570 0.045 0.000 2.378 223 I HA 0.268 4.438 4.170 0.000 0.000 0.291 223 I C -0.674 175.532 176.117 0.148 0.000 0.992 223 I CA -0.815 60.500 61.300 0.025 0.000 1.154 223 I CB 1.559 39.414 38.000 -0.241 0.000 1.315 223 I HN 0.446 nan 8.210 nan 0.000 0.448 224 Y N 4.494 124.835 120.300 0.069 0.000 2.346 224 Y HA 0.467 5.017 4.550 0.000 0.000 0.330 224 Y C 0.773 176.809 175.900 0.226 0.000 1.178 224 Y CA -0.002 58.162 58.100 0.107 0.000 1.331 224 Y CB 1.361 39.898 38.460 0.128 0.000 1.253 224 Y HN 0.563 nan 8.280 nan 0.000 0.529 225 G N 4.973 113.624 108.800 -0.249 0.000 2.343 225 G HA2 0.502 4.462 3.960 0.000 0.000 0.319 225 G HA3 0.502 4.462 3.960 0.000 0.000 0.319 225 G C -1.992 172.960 174.900 0.087 0.000 1.126 225 G CA -0.331 44.723 45.100 -0.076 0.000 0.889 225 G HN 0.735 nan 8.290 nan 0.000 0.457 226 Y N -1.576 118.755 120.300 0.052 0.000 2.818 226 Y HA 0.497 5.047 4.550 0.000 0.000 0.341 226 Y C -0.348 175.595 175.900 0.073 0.000 1.283 226 Y CA -1.576 56.569 58.100 0.074 0.000 1.075 226 Y CB 0.537 39.098 38.460 0.168 0.000 1.370 226 Y HN 0.470 nan 8.280 nan 0.000 0.448 227 Q N 1.678 121.616 119.800 0.230 0.000 2.300 227 Q HA 0.151 4.491 4.340 0.000 0.000 0.280 227 Q C -0.797 175.262 176.000 0.100 0.000 1.033 227 Q CA 1.086 56.961 55.803 0.119 0.000 0.903 227 Q CB 0.076 28.891 28.738 0.128 0.000 1.195 227 Q HN 0.696 nan 8.270 nan 0.000 0.386 228 D N 1.416 121.816 120.400 0.000 0.000 2.870 228 D HA -0.136 4.504 4.640 0.000 0.000 0.228 228 D C -0.805 175.416 176.300 -0.131 0.000 1.147 228 D CA 1.103 55.096 54.000 -0.011 0.000 0.757 228 D CB -1.011 39.833 40.800 0.074 0.000 1.091 228 D HN 0.720 nan 8.370 nan 0.000 0.429 229 D N 0.379 120.550 120.400 -0.382 0.000 2.417 229 D HA 0.189 4.829 4.640 0.000 0.000 0.250 229 D C -2.092 174.032 176.300 -0.293 0.000 1.166 229 D CA -1.015 52.588 54.000 -0.660 0.000 0.881 229 D CB 0.484 40.822 40.800 -0.769 0.000 1.164 229 D HN 0.083 nan 8.370 nan 0.000 0.467 230 P HA 0.059 nan 4.420 nan 0.000 0.271 230 P C 0.243 177.378 177.300 -0.274 0.000 1.216 230 P CA -0.168 62.680 63.100 -0.420 0.000 0.776 230 P CB 1.204 32.314 31.700 -0.983 0.000 0.881 231 E N 2.009 122.117 120.200 -0.152 0.000 2.385 231 E HA -0.121 4.229 4.350 0.000 0.000 0.194 231 E C 1.145 177.832 176.600 0.146 0.000 1.013 231 E CA 0.264 56.705 56.400 0.067 0.000 0.866 231 E CB -0.241 29.473 29.700 0.023 0.000 0.832 231 E HN 0.541 nan 8.360 nan 0.000 0.500 232 Y N -1.238 119.144 120.300 0.137 0.000 2.571 232 Y HA 0.020 4.570 4.550 0.000 0.000 0.294 232 Y C 1.813 177.773 175.900 0.100 0.000 1.141 232 Y CA 0.201 58.366 58.100 0.109 0.000 1.308 232 Y CB -0.315 38.189 38.460 0.074 0.000 1.002 232 Y HN 0.009 nan 8.280 nan 0.000 0.551 233 M N -0.360 119.216 119.600 -0.040 0.000 2.200 233 M HA -0.119 4.361 4.480 0.000 0.000 0.265 233 M C 1.493 177.748 176.300 -0.075 0.000 1.066 233 M CA 1.407 56.660 55.300 -0.078 0.000 1.127 233 M CB -1.257 31.187 32.600 -0.261 0.000 1.379 233 M HN 0.431 nan 8.290 nan 0.000 0.420 234 Y N 0.881 121.190 120.300 0.015 0.000 2.242 234 Y HA -0.177 4.373 4.550 0.000 0.000 0.291 234 Y C 2.228 178.160 175.900 0.054 0.000 1.137 234 Y CA 0.953 59.067 58.100 0.024 0.000 1.181 234 Y CB -0.680 37.772 38.460 -0.014 0.000 0.989 234 Y HN 0.279 nan 8.280 nan 0.000 0.527 235 D N -0.111 120.429 120.400 0.232 0.000 2.178 235 D HA -0.142 4.498 4.640 0.000 0.000 0.201 235 D C 2.222 178.621 176.300 0.165 0.000 0.980 235 D CA 1.303 55.408 54.000 0.176 0.000 0.842 235 D CB -0.402 40.504 40.800 0.177 0.000 0.948 235 D HN 0.357 nan 8.370 nan 0.000 0.472 236 A N 0.402 123.326 122.820 0.175 0.000 1.969 236 A HA -0.100 4.220 4.320 0.000 0.000 0.218 236 A C 2.412 180.122 177.584 0.209 0.000 1.169 236 A CA 1.423 53.577 52.037 0.194 0.000 0.635 236 A CB -0.288 18.802 19.000 0.150 0.000 0.810 236 A HN 0.134 nan 8.150 nan 0.000 0.445 237 S N -0.290 115.490 115.700 0.133 0.000 2.395 237 S HA 0.012 4.482 4.470 0.000 0.000 0.225 237 S C 1.750 176.433 174.600 0.139 0.000 1.027 237 S CA 1.093 59.362 58.200 0.115 0.000 0.965 237 S CB -0.366 62.877 63.200 0.071 0.000 0.812 237 S HN 0.552 nan 8.310 nan 0.000 0.482 238 I N 1.559 122.209 120.570 0.132 0.000 2.252 238 I HA -0.163 4.007 4.170 0.000 0.000 0.245 238 I C 2.517 178.687 176.117 0.088 0.000 1.102 238 I CA 1.082 62.444 61.300 0.104 0.000 1.385 238 I CB -0.253 37.803 38.000 0.093 0.000 1.064 238 I HN 0.233 nan 8.210 nan 0.000 0.414 239 K N 0.718 121.177 120.400 0.098 0.000 2.057 239 K HA -0.222 4.098 4.320 0.000 0.000 0.207 239 K C 1.806 178.375 176.600 -0.052 0.000 1.049 239 K CA 1.772 58.071 56.287 0.020 0.000 0.931 239 K CB -0.112 32.396 32.500 0.014 0.000 0.714 239 K HN 0.372 nan 8.250 nan 0.000 0.440 240 H N -0.959 118.134 119.070 0.038 0.000 2.547 240 H HA 0.185 4.742 4.556 0.000 0.000 0.266 240 H C 0.352 175.700 175.328 0.033 0.000 0.988 240 H CA 0.693 56.761 56.048 0.033 0.000 1.147 240 H CB 0.486 30.267 29.762 0.032 0.000 1.365 240 H HN 0.499 nan 8.280 nan 0.000 0.589 241 G N 1.377 110.246 108.800 0.116 0.000 2.374 241 G HA2 -0.218 3.742 3.960 0.000 0.000 0.289 241 G HA3 -0.218 3.742 3.960 0.000 0.000 0.289 241 G C 0.192 175.143 174.900 0.085 0.000 1.004 241 G CA 0.266 45.415 45.100 0.082 0.000 1.292 241 G HN 0.486 nan 8.290 nan 0.000 0.502 242 V N -1.501 118.466 119.914 0.089 0.000 2.644 242 V HA 0.716 4.836 4.120 0.000 0.000 0.295 242 V C 1.225 177.361 176.094 0.069 0.000 1.053 242 V CA -0.713 61.633 62.300 0.076 0.000 0.987 242 V CB 1.731 33.598 31.823 0.073 0.000 1.006 242 V HN 0.170 nan 8.190 nan 0.000 0.472 243 K N 2.467 122.905 120.400 0.064 0.000 2.314 243 K HA 0.303 4.623 4.320 0.000 0.000 0.198 243 K C 0.714 177.356 176.600 0.070 0.000 1.045 243 K CA 1.077 57.401 56.287 0.063 0.000 0.988 243 K CB 0.348 32.883 32.500 0.057 0.000 0.783 243 K HN 0.991 nan 8.250 nan 0.000 0.484 244 G N 0.479 109.323 108.800 0.074 0.000 2.659 244 G HA2 0.670 4.630 3.960 0.000 0.000 0.296 244 G HA3 0.670 4.630 3.960 0.000 0.000 0.296 244 G C -1.287 173.664 174.900 0.085 0.000 1.369 244 G CA -0.585 44.566 45.100 0.084 0.000 0.937 244 G HN -0.004 nan 8.290 nan 0.000 0.485 245 I N 1.247 121.873 120.570 0.094 0.000 2.512 245 I HA 0.279 4.449 4.170 0.000 0.000 0.287 245 I C -0.636 175.551 176.117 0.116 0.000 1.069 245 I CA -0.948 60.414 61.300 0.102 0.000 1.056 245 I CB 2.417 40.492 38.000 0.124 0.000 1.229 245 I HN 0.116 nan 8.210 nan 0.000 0.429 246 V N 6.398 126.380 119.914 0.114 0.000 2.370 246 V HA 0.191 4.311 4.120 0.000 0.000 0.279 246 V C -0.767 175.422 176.094 0.158 0.000 1.029 246 V CA -0.601 61.772 62.300 0.121 0.000 0.870 246 V CB 1.330 33.216 31.823 0.105 0.000 0.984 246 V HN 0.498 nan 8.190 nan 0.000 0.451 247 Y N 4.955 125.272 120.300 0.028 0.000 2.434 247 Y HA 0.615 5.165 4.550 0.000 0.000 0.341 247 Y C 0.579 176.471 175.900 -0.014 0.000 0.965 247 Y CA -1.229 56.888 58.100 0.028 0.000 1.205 247 Y CB 0.826 39.324 38.460 0.064 0.000 1.121 247 Y HN 0.692 nan 8.280 nan 0.000 0.507 248 A N 5.891 128.484 122.820 -0.378 0.000 2.981 248 A HA 0.430 4.750 4.320 0.000 0.000 0.280 248 A C 0.905 177.931 177.584 -0.929 0.000 1.797 248 A CA 0.315 52.064 52.037 -0.480 0.000 1.456 248 A CB -1.271 17.575 19.000 -0.256 0.000 1.057 248 A HN 0.974 nan 8.150 nan 0.000 0.602 249 G N 1.062 109.217 108.800 -1.075 0.000 2.572 249 G HA2 0.456 4.416 3.960 0.000 0.000 0.261 249 G HA3 0.456 4.416 3.960 0.000 0.000 0.261 249 G C 0.172 174.796 174.900 -0.460 0.000 1.197 249 G CA -0.806 43.664 45.100 -1.051 0.000 0.870 249 G HN 0.622 nan 8.290 nan 0.000 0.548 250 M N 1.797 121.249 119.600 -0.248 0.000 2.227 250 M HA 0.354 4.835 4.480 0.000 0.000 0.349 250 M C 1.255 177.510 176.300 -0.075 0.000 1.443 250 M CA 1.234 56.458 55.300 -0.127 0.000 1.110 250 M CB 0.410 32.989 32.600 -0.035 0.000 1.773 250 M HN 1.100 nan 8.290 nan 0.000 0.463 251 G N 2.694 111.450 108.800 -0.073 0.000 2.550 251 G HA2 -0.271 3.689 3.960 0.000 0.000 0.277 251 G HA3 -0.271 3.689 3.960 0.000 0.000 0.277 251 G C 0.131 175.003 174.900 -0.046 0.000 1.190 251 G CA -0.083 44.991 45.100 -0.044 0.000 0.971 251 G HN 1.077 nan 8.290 nan 0.000 0.559 252 A N 0.822 123.630 122.820 -0.021 0.000 3.074 252 A HA 0.620 4.940 4.320 0.000 0.000 0.251 252 A C 2.048 179.633 177.584 0.001 0.000 1.695 252 A CA 1.517 53.547 52.037 -0.012 0.000 1.343 252 A CB -1.423 17.577 19.000 -0.000 0.000 1.078 252 A HN 2.846 nan 8.150 nan 0.000 0.644 253 G N -0.018 108.774 108.800 -0.015 0.000 2.153 253 G HA2 -0.250 3.710 3.960 0.000 0.000 0.252 253 G HA3 -0.250 3.710 3.960 0.000 0.000 0.252 253 G C 0.402 175.397 174.900 0.159 0.000 0.994 253 G CA 0.382 45.510 45.100 0.047 0.000 0.698 253 G HN 0.809 nan 8.290 nan 0.000 0.521 254 S N -0.513 115.245 115.700 0.098 0.000 2.549 254 S HA 0.458 4.928 4.470 0.000 0.000 0.286 254 S C 0.731 175.448 174.600 0.195 0.000 1.314 254 S CA 0.186 58.447 58.200 0.101 0.000 1.062 254 S CB 1.763 64.990 63.200 0.046 0.000 0.865 254 S HN 1.575 nan 8.310 nan 0.000 0.498 255 V N 0.912 120.879 119.914 0.088 0.000 2.769 255 V HA 0.857 4.977 4.120 0.000 0.000 0.312 255 V C 0.241 176.317 176.094 -0.030 0.000 1.058 255 V CA -0.990 61.310 62.300 0.000 0.000 0.952 255 V CB 1.571 33.267 31.823 -0.211 0.000 1.019 255 V HN 0.879 nan 8.190 nan 0.000 0.445 256 S N 2.724 118.395 115.700 -0.049 0.000 2.686 256 S HA 0.373 4.843 4.470 0.000 0.000 0.270 256 S C 0.968 175.509 174.600 -0.098 0.000 1.194 256 S CA -0.090 58.076 58.200 -0.057 0.000 0.990 256 S CB 1.036 64.204 63.200 -0.054 0.000 1.029 256 S HN 1.050 nan 8.310 nan 0.000 0.560 257 K N 0.194 120.546 120.400 -0.080 0.000 2.148 257 K HA -0.049 4.271 4.320 0.000 0.000 0.204 257 K C 1.825 178.353 176.600 -0.120 0.000 1.050 257 K CA 0.900 57.133 56.287 -0.090 0.000 0.942 257 K CB -0.275 32.188 32.500 -0.061 0.000 0.724 257 K HN 0.382 nan 8.250 nan 0.000 0.446 258 R N 0.930 121.360 120.500 -0.117 0.000 2.093 258 R HA 0.055 4.395 4.340 0.000 0.000 0.224 258 R C 2.566 178.719 176.300 -0.245 0.000 1.101 258 R CA 1.409 57.428 56.100 -0.135 0.000 0.979 258 R CB -0.907 29.339 30.300 -0.089 0.000 0.877 258 R HN 0.487 nan 8.270 nan 0.000 0.441 259 G N 0.514 109.160 108.800 -0.256 0.000 2.394 259 G HA2 -0.279 3.681 3.960 0.000 0.000 0.215 259 G HA3 -0.279 3.681 3.960 0.000 0.000 0.215 259 G C 1.178 175.743 174.900 -0.559 0.000 1.165 259 G CA 0.798 45.633 45.100 -0.442 0.000 0.784 259 G HN 0.269 nan 8.290 nan 0.000 0.535 260 D N 1.235 121.424 120.400 -0.353 0.000 2.097 260 D HA -0.041 4.599 4.640 0.000 0.000 0.195 260 D C 2.753 178.880 176.300 -0.288 0.000 0.989 260 D CA 1.425 55.254 54.000 -0.286 0.000 0.827 260 D CB -0.460 40.232 40.800 -0.180 0.000 0.966 260 D HN 0.213 nan 8.370 nan 0.000 0.456 261 A N 0.047 122.712 122.820 -0.258 0.000 1.933 261 A HA 0.038 4.358 4.320 0.000 0.000 0.218 261 A C 2.360 179.772 177.584 -0.288 0.000 1.175 261 A CA 2.013 53.922 52.037 -0.214 0.000 0.628 261 A CB -1.049 17.861 19.000 -0.150 0.000 0.814 261 A HN 0.369 nan 8.150 nan 0.000 0.444 262 G N -0.249 108.248 108.800 -0.504 0.000 2.403 262 G HA2 -0.097 3.863 3.960 0.000 0.000 0.216 262 G HA3 -0.097 3.863 3.960 0.000 0.000 0.216 262 G C 1.509 176.012 174.900 -0.662 0.000 1.154 262 G CA 0.989 45.651 45.100 -0.730 0.000 0.784 262 G HN 0.465 nan 8.290 nan 0.000 0.538 263 I N 0.041 120.216 120.570 -0.658 0.000 2.233 263 I HA -0.089 4.081 4.170 0.000 0.000 0.243 263 I C 2.989 178.997 176.117 -0.181 0.000 1.093 263 I CA 0.734 61.829 61.300 -0.342 0.000 1.380 263 I CB -0.160 37.643 38.000 -0.327 0.000 1.067 263 I HN 0.073 nan 8.210 nan 0.000 0.413 264 R N 0.693 121.084 120.500 -0.182 0.000 2.120 264 R HA -0.181 4.159 4.340 0.000 0.000 0.234 264 R C 2.260 178.513 176.300 -0.079 0.000 1.123 264 R CA 1.051 57.085 56.100 -0.111 0.000 0.975 264 R CB -0.265 29.972 30.300 -0.105 0.000 0.866 264 R HN 0.309 nan 8.270 nan 0.000 0.446 265 K N 0.716 121.061 120.400 -0.093 0.000 2.148 265 K HA -0.059 4.261 4.320 0.000 0.000 0.204 265 K C 1.980 178.570 176.600 -0.015 0.000 1.050 265 K CA 1.154 57.412 56.287 -0.049 0.000 0.942 265 K CB 0.021 32.491 32.500 -0.050 0.000 0.724 265 K HN 0.140 nan 8.250 nan 0.000 0.446 266 A N 1.204 124.017 122.820 -0.012 0.000 1.929 266 A HA -0.125 4.195 4.320 0.000 0.000 0.216 266 A C 1.737 179.333 177.584 0.021 0.000 1.176 266 A CA 1.285 53.341 52.037 0.032 0.000 0.628 266 A CB -0.304 18.738 19.000 0.071 0.000 0.816 266 A HN 0.406 nan 8.150 nan 0.000 0.444 267 E N 0.420 120.620 120.200 -0.001 0.000 2.150 267 E HA -0.139 4.211 4.350 0.000 0.000 0.193 267 E C 2.240 178.842 176.600 0.004 0.000 0.985 267 E CA 1.328 57.729 56.400 0.001 0.000 0.814 267 E CB -0.175 29.517 29.700 -0.014 0.000 0.752 267 E HN 0.786 nan 8.360 nan 0.000 0.466 268 S N 0.716 116.414 115.700 -0.003 0.000 2.447 268 S HA -0.034 4.436 4.470 0.000 0.000 0.233 268 S C 1.638 176.243 174.600 0.009 0.000 1.006 268 S CA 0.639 58.839 58.200 -0.000 0.000 0.957 268 S CB 0.067 63.263 63.200 -0.007 0.000 0.773 268 S HN 0.009 nan 8.310 nan 0.000 0.507 269 K N 0.905 121.314 120.400 0.016 0.000 2.404 269 K HA 0.258 4.578 4.320 0.000 0.000 0.194 269 K C 1.230 177.846 176.600 0.027 0.000 1.023 269 K CA 0.590 56.891 56.287 0.023 0.000 1.094 269 K CB -0.097 32.421 32.500 0.031 0.000 0.841 269 K HN 0.597 nan 8.250 nan 0.000 0.523 270 G N 1.904 110.720 108.800 0.026 0.000 2.132 270 G HA2 -0.224 3.736 3.960 0.000 0.000 0.228 270 G HA3 -0.224 3.736 3.960 0.000 0.000 0.228 270 G C 0.001 174.925 174.900 0.040 0.000 1.000 270 G CA -0.237 44.881 45.100 0.031 0.000 0.693 270 G HN 0.256 nan 8.290 nan 0.000 0.515 271 I N 0.833 121.428 120.570 0.042 0.000 2.336 271 I HA 0.379 4.549 4.170 0.000 0.000 0.292 271 I C 0.701 176.850 176.117 0.052 0.000 0.991 271 I CA -1.159 60.173 61.300 0.053 0.000 1.227 271 I CB 1.814 39.852 38.000 0.063 0.000 1.366 271 I HN -0.134 nan 8.210 nan 0.000 0.466 272 V N 7.495 127.447 119.914 0.062 0.000 2.427 272 V HA 0.152 4.272 4.120 0.000 0.000 0.268 272 V C 0.220 176.351 176.094 0.061 0.000 1.046 272 V CA -0.364 61.974 62.300 0.062 0.000 0.970 272 V CB 1.109 32.983 31.823 0.085 0.000 1.001 272 V HN 0.396 nan 8.190 nan 0.000 0.476 273 V N 6.180 126.117 119.914 0.039 0.000 2.417 273 V HA 0.447 4.567 4.120 0.000 0.000 0.291 273 V C -0.101 175.991 176.094 -0.003 0.000 1.024 273 V CA -0.553 61.771 62.300 0.040 0.000 0.861 273 V CB 1.912 33.758 31.823 0.039 0.000 0.985 273 V HN 0.589 nan 8.190 nan 0.000 0.436 274 V N 5.766 125.675 119.914 -0.009 0.000 2.409 274 V HA 0.446 4.566 4.120 0.000 0.000 0.291 274 V C 0.249 176.329 176.094 -0.024 0.000 1.020 274 V CA -0.828 61.398 62.300 -0.123 0.000 0.848 274 V CB 1.615 33.256 31.823 -0.303 0.000 0.990 274 V HN 0.790 nan 8.190 nan 0.000 0.430 275 R N 2.804 123.296 120.500 -0.014 0.000 2.242 275 R HA 0.426 4.766 4.340 0.000 0.000 0.334 275 R C 0.338 176.645 176.300 0.012 0.000 1.071 275 R CA 0.063 56.227 56.100 0.106 0.000 0.922 275 R CB 1.074 31.456 30.300 0.136 0.000 1.023 275 R HN 0.740 nan 8.270 nan 0.000 0.458 276 S N 1.272 116.967 115.700 -0.008 0.000 2.618 276 S HA 0.490 4.960 4.470 0.000 0.000 0.284 276 S C -0.424 174.103 174.600 -0.122 0.000 1.102 276 S CA -0.523 57.646 58.200 -0.052 0.000 0.984 276 S CB 1.492 64.675 63.200 -0.029 0.000 1.280 276 S HN 0.457 nan 8.310 nan 0.000 0.525 277 S N -0.998 114.629 115.700 -0.122 0.000 2.541 277 S HA 0.440 4.910 4.470 0.000 0.000 0.280 277 S C 0.301 174.801 174.600 -0.166 0.000 1.112 277 S CA -0.758 57.349 58.200 -0.157 0.000 0.925 277 S CB 1.212 64.359 63.200 -0.089 0.000 1.067 277 S HN 0.740 nan 8.310 nan 0.000 0.479 278 R N 1.567 121.928 120.500 -0.232 0.000 2.300 278 R HA 0.083 4.423 4.340 0.000 0.000 0.199 278 R C 1.555 177.814 176.300 -0.068 0.000 0.920 278 R CA 1.171 57.155 56.100 -0.193 0.000 1.046 278 R CB -1.070 28.952 30.300 -0.464 0.000 0.984 278 R HN 0.675 nan 8.270 nan 0.000 0.493 279 T N -2.454 112.057 114.554 -0.072 0.000 2.684 279 T HA -0.006 4.344 4.350 0.000 0.000 0.267 279 T C 1.771 176.458 174.700 -0.021 0.000 1.036 279 T CA 1.586 63.664 62.100 -0.037 0.000 1.148 279 T CB -0.308 68.537 68.868 -0.038 0.000 0.863 279 T HN 0.516 nan 8.240 nan 0.000 0.436 280 G N 0.255 109.041 108.800 -0.023 0.000 2.480 280 G HA2 0.049 4.009 3.960 0.000 0.000 0.193 280 G HA3 0.049 4.009 3.960 0.000 0.000 0.193 280 G C 0.325 175.214 174.900 -0.019 0.000 1.004 280 G CA 0.352 45.442 45.100 -0.018 0.000 0.696 280 G HN 1.623 nan 8.290 nan 0.000 0.478 281 S N -1.236 114.451 115.700 -0.022 0.000 2.661 281 S HA 0.920 5.390 4.470 0.000 0.000 0.268 281 S C 0.243 174.832 174.600 -0.019 0.000 1.162 281 S CA 0.646 58.834 58.200 -0.020 0.000 0.817 281 S CB 1.613 64.794 63.200 -0.032 0.000 1.141 281 S HN 2.487 nan 8.310 nan 0.000 0.477 282 G N -0.149 108.641 108.800 -0.016 0.000 2.661 282 G HA2 0.137 4.097 3.960 0.000 0.000 0.685 282 G HA3 0.137 4.097 3.960 0.000 0.000 0.685 282 G C -1.238 173.665 174.900 0.005 0.000 1.298 282 G CA -0.508 44.586 45.100 -0.010 0.000 0.855 282 G HN 1.047 nan 8.290 nan 0.000 0.560 283 I N 0.374 120.951 120.570 0.012 0.000 2.365 283 I HA 0.378 4.548 4.170 0.000 0.000 0.291 283 I C 0.822 176.952 176.117 0.021 0.000 1.004 283 I CA -0.630 60.687 61.300 0.028 0.000 1.311 283 I CB 1.257 39.282 38.000 0.042 0.000 1.401 283 I HN 0.358 nan 8.210 nan 0.000 0.491 284 V N 8.929 128.856 119.914 0.021 0.000 2.288 284 V HA 0.222 4.342 4.120 0.000 0.000 0.266 284 V C -1.917 174.199 176.094 0.036 0.000 1.048 284 V CA -1.437 60.872 62.300 0.015 0.000 0.842 284 V CB 0.772 32.593 31.823 -0.004 0.000 1.064 284 V HN 0.605 nan 8.190 nan 0.000 0.472 285 P HA 0.281 nan 4.420 nan 0.000 0.274 285 P C -2.594 174.740 177.300 0.058 0.000 1.231 285 P CA -1.697 61.440 63.100 0.062 0.000 0.790 285 P CB 0.212 31.938 31.700 0.043 0.000 0.951 286 P HA 0.143 nan 4.420 nan 0.000 0.268 286 P C -0.710 176.608 177.300 0.030 0.000 1.204 286 P CA 0.614 63.749 63.100 0.058 0.000 0.768 286 P CB 0.370 32.108 31.700 0.063 0.000 0.842 287 D N 1.598 122.009 120.400 0.018 0.000 2.686 287 D HA 0.400 5.040 4.640 0.000 0.000 0.249 287 D C 0.699 177.000 176.300 0.001 0.000 1.260 287 D CA -0.751 53.254 54.000 0.008 0.000 0.910 287 D CB 1.676 42.479 40.800 0.006 0.000 1.323 287 D HN 0.200 nan 8.370 nan 0.000 0.561 288 A N 2.548 125.367 122.820 -0.002 0.000 2.066 288 A HA 0.150 4.470 4.320 0.000 0.000 0.218 288 A C 1.853 179.430 177.584 -0.012 0.000 1.157 288 A CA 1.370 53.403 52.037 -0.006 0.000 0.670 288 A CB -0.276 18.721 19.000 -0.006 0.000 0.804 288 A HN 0.575 nan 8.150 nan 0.000 0.453 289 G N -1.305 107.488 108.800 -0.012 0.000 2.650 289 G HA2 0.169 4.129 3.960 0.000 0.000 0.214 289 G HA3 0.169 4.129 3.960 0.000 0.000 0.214 289 G C 0.660 175.545 174.900 -0.025 0.000 1.136 289 G CA 0.078 45.168 45.100 -0.017 0.000 0.789 289 G HN 0.575 nan 8.290 nan 0.000 0.536 290 Q N 0.203 119.988 119.800 -0.025 0.000 2.377 290 Q HA 0.356 4.696 4.340 0.000 0.000 0.271 290 Q C -2.500 173.475 176.000 -0.041 0.000 1.077 290 Q CA -2.059 53.722 55.803 -0.036 0.000 0.820 290 Q CB 2.839 31.561 28.738 -0.028 0.000 1.347 290 Q HN 0.059 nan 8.270 nan 0.000 0.444 291 P HA 0.289 nan 4.420 nan 0.000 0.276 291 P C -0.060 177.204 177.300 -0.059 0.000 1.261 291 P CA 0.197 63.259 63.100 -0.064 0.000 0.800 291 P CB 0.564 32.208 31.700 -0.093 0.000 1.066 292 G N -0.677 108.094 108.800 -0.048 0.000 2.787 292 G HA2 -0.147 3.813 3.960 0.000 0.000 0.685 292 G HA3 -0.147 3.813 3.960 0.000 0.000 0.685 292 G C -0.731 174.145 174.900 -0.041 0.000 1.437 292 G CA -0.623 44.453 45.100 -0.041 0.000 0.872 292 G HN 0.545 nan 8.290 nan 0.000 0.566 293 L N -0.345 120.840 121.223 -0.064 0.000 2.454 293 L HA 0.678 5.018 4.340 0.000 0.000 0.256 293 L C 1.312 178.092 176.870 -0.149 0.000 1.136 293 L CA -0.874 53.907 54.840 -0.099 0.000 0.804 293 L CB 1.141 43.113 42.059 -0.145 0.000 1.181 293 L HN 0.894 nan 8.230 nan 0.000 0.469 294 V N -1.656 118.164 119.914 -0.156 0.000 2.612 294 V HA 0.612 4.732 4.120 0.000 0.000 0.301 294 V C 0.498 176.394 176.094 -0.331 0.000 1.046 294 V CA -0.421 61.785 62.300 -0.156 0.000 0.946 294 V CB 1.322 33.128 31.823 -0.029 0.000 1.003 294 V HN 0.850 nan 8.190 nan 0.000 0.459 295 A N 1.105 123.787 122.820 -0.231 0.000 2.307 295 A HA 0.297 4.617 4.320 0.000 0.000 0.218 295 A C 0.977 178.599 177.584 0.063 0.000 1.228 295 A CA 0.795 52.753 52.037 -0.133 0.000 0.857 295 A CB -1.022 17.967 19.000 -0.017 0.000 0.897 295 A HN 1.430 nan 8.150 nan 0.000 0.495 296 D N -0.537 119.833 120.400 -0.050 0.000 3.955 296 D HA -0.275 4.365 4.640 0.000 0.000 0.142 296 D C 1.170 177.497 176.300 0.044 0.000 0.877 296 D CA 3.138 57.121 54.000 -0.029 0.000 1.100 296 D CB -1.286 39.473 40.800 -0.068 0.000 0.533 296 D HN 0.657 nan 8.370 nan 0.000 0.546 297 S N -0.204 115.543 115.700 0.078 0.000 2.554 297 S HA 0.382 4.852 4.470 0.000 0.000 0.226 297 S C 0.881 175.525 174.600 0.072 0.000 0.980 297 S CA -0.432 57.816 58.200 0.079 0.000 0.939 297 S CB -0.145 63.123 63.200 0.113 0.000 0.832 297 S HN 0.405 nan 8.310 nan 0.000 0.486 298 L N 3.387 124.653 121.223 0.072 0.000 2.397 298 L HA 0.360 4.700 4.340 0.000 0.000 0.271 298 L C 0.897 177.778 176.870 0.017 0.000 1.148 298 L CA -0.496 54.356 54.840 0.020 0.000 0.825 298 L CB 1.030 43.120 42.059 0.051 0.000 1.117 298 L HN 0.374 nan 8.230 nan 0.000 0.456 299 S N 2.321 118.004 115.700 -0.027 0.000 2.614 299 S HA 0.293 4.763 4.470 0.000 0.000 0.265 299 S C -1.917 172.686 174.600 0.004 0.000 1.303 299 S CA -1.180 57.011 58.200 -0.015 0.000 1.000 299 S CB 1.036 64.221 63.200 -0.025 0.000 0.935 299 S HN 0.401 nan 8.310 nan 0.000 0.551 300 P HA -0.075 nan 4.420 nan 0.000 0.216 300 P C 1.525 178.852 177.300 0.044 0.000 1.150 300 P CA 1.964 65.081 63.100 0.028 0.000 0.843 300 P CB -0.255 31.456 31.700 0.018 0.000 0.787 301 A N -0.071 122.766 122.820 0.028 0.000 1.873 301 A HA -0.195 4.125 4.320 0.000 0.000 0.215 301 A C 2.077 179.680 177.584 0.032 0.000 1.186 301 A CA 1.701 53.757 52.037 0.032 0.000 0.616 301 A CB -0.952 18.062 19.000 0.023 0.000 0.823 301 A HN 0.155 nan 8.150 nan 0.000 0.442 302 K N -0.104 120.280 120.400 -0.027 0.000 2.228 302 K HA 0.023 4.343 4.320 0.000 0.000 0.202 302 K C 2.182 178.783 176.600 0.001 0.000 1.051 302 K CA 1.108 57.334 56.287 -0.102 0.000 0.960 302 K CB -0.064 32.152 32.500 -0.473 0.000 0.743 302 K HN 0.389 nan 8.250 nan 0.000 0.458 303 S N 1.194 116.936 115.700 0.070 0.000 2.383 303 S HA -0.128 4.342 4.470 0.000 0.000 0.227 303 S C 1.884 176.619 174.600 0.224 0.000 1.026 303 S CA 0.977 59.326 58.200 0.249 0.000 0.981 303 S CB -0.107 63.274 63.200 0.302 0.000 0.818 303 S HN 0.313 nan 8.310 nan 0.000 0.472 304 R N 0.952 121.537 120.500 0.142 0.000 2.081 304 R HA -0.059 4.281 4.340 0.000 0.000 0.235 304 R C 1.908 178.262 176.300 0.089 0.000 1.131 304 R CA 1.247 57.417 56.100 0.117 0.000 0.960 304 R CB -0.267 30.087 30.300 0.090 0.000 0.856 304 R HN 0.266 nan 8.270 nan 0.000 0.436 305 I N 1.221 121.848 120.570 0.096 0.000 2.142 305 I HA -0.257 3.913 4.170 0.000 0.000 0.240 305 I C 2.403 178.445 176.117 -0.125 0.000 1.078 305 I CA 0.906 62.248 61.300 0.069 0.000 1.343 305 I CB -1.236 36.875 38.000 0.186 0.000 1.046 305 I HN 0.290 nan 8.210 nan 0.000 0.405 306 L N 0.750 121.894 121.223 -0.131 0.000 2.017 306 L HA -0.191 4.149 4.340 0.000 0.000 0.208 306 L C 2.338 178.978 176.870 -0.384 0.000 1.073 306 L CA 1.639 56.217 54.840 -0.437 0.000 0.745 306 L CB -0.887 40.859 42.059 -0.523 0.000 0.894 306 L HN 0.151 nan 8.230 nan 0.000 0.432 307 L N -0.775 120.405 121.223 -0.072 0.000 2.083 307 L HA -0.205 4.135 4.340 0.000 0.000 0.209 307 L C 2.491 179.357 176.870 -0.008 0.000 1.083 307 L CA 2.231 57.128 54.840 0.095 0.000 0.752 307 L CB -0.620 41.592 42.059 0.255 0.000 0.899 307 L HN 0.496 nan 8.230 nan 0.000 0.433 308 M N -1.601 117.974 119.600 -0.041 0.000 2.159 308 M HA -0.203 4.277 4.480 0.000 0.000 0.263 308 M C 1.890 178.118 176.300 -0.120 0.000 1.063 308 M CA 1.817 57.096 55.300 -0.035 0.000 1.110 308 M CB -0.062 32.548 32.600 0.017 0.000 1.374 308 M HN 0.324 nan 8.290 nan 0.000 0.411 309 L N -0.370 120.665 121.223 -0.314 0.000 2.341 309 L HA 0.037 4.377 4.340 0.000 0.000 0.214 309 L C 2.614 179.269 176.870 -0.358 0.000 1.115 309 L CA 0.549 55.107 54.840 -0.470 0.000 0.820 309 L CB -0.737 40.744 42.059 -0.963 0.000 0.944 309 L HN 0.360 nan 8.230 nan 0.000 0.452 310 A N 0.141 122.767 122.820 -0.323 0.000 1.970 310 A HA -0.033 4.287 4.320 0.000 0.000 0.216 310 A C 2.140 179.747 177.584 0.038 0.000 1.170 310 A CA 0.884 52.863 52.037 -0.096 0.000 0.645 310 A CB -0.398 18.570 19.000 -0.054 0.000 0.816 310 A HN 0.356 nan 8.150 nan 0.000 0.447 311 L N 0.260 121.497 121.223 0.023 0.000 2.465 311 L HA -0.078 4.262 4.340 0.000 0.000 0.224 311 L C 2.590 179.486 176.870 0.043 0.000 1.145 311 L CA 1.380 56.253 54.840 0.054 0.000 0.834 311 L CB -0.451 41.640 42.059 0.052 0.000 0.944 311 L HN 0.612 nan 8.230 nan 0.000 0.451 312 T N -4.151 110.417 114.554 0.025 0.000 3.067 312 T HA -0.032 4.318 4.350 0.000 0.000 0.261 312 T C 1.664 176.385 174.700 0.036 0.000 1.110 312 T CA 0.530 62.646 62.100 0.027 0.000 1.113 312 T CB 0.116 68.991 68.868 0.013 0.000 0.917 312 T HN 0.301 nan 8.240 nan 0.000 0.499 313 K N -0.120 120.310 120.400 0.050 0.000 2.344 313 K HA 0.272 4.592 4.320 0.000 0.000 0.200 313 K C 0.821 177.466 176.600 0.075 0.000 1.132 313 K CA 0.361 56.676 56.287 0.048 0.000 0.935 313 K CB 0.825 33.336 32.500 0.017 0.000 1.089 313 K HN 0.271 nan 8.250 nan 0.000 0.496 314 T N -1.251 113.370 114.554 0.111 0.000 2.816 314 T HA 0.249 4.599 4.350 0.000 0.000 0.299 314 T C -0.503 174.269 174.700 0.121 0.000 1.230 314 T CA -0.534 61.639 62.100 0.121 0.000 1.007 314 T CB 2.059 71.024 68.868 0.162 0.000 1.289 314 T HN -0.043 nan 8.240 nan 0.000 0.508 315 T N 1.555 116.170 114.554 0.101 0.000 3.058 315 T HA 0.261 4.611 4.350 0.000 0.000 0.278 315 T C 0.358 175.112 174.700 0.089 0.000 0.974 315 T CA -0.375 61.780 62.100 0.092 0.000 0.893 315 T CB -0.088 68.820 68.868 0.067 0.000 1.138 315 T HN 0.498 nan 8.240 nan 0.000 0.529 316 N N 3.072 121.826 118.700 0.091 0.000 2.431 316 N HA 0.165 4.905 4.740 0.000 0.000 0.265 316 N C -1.929 173.633 175.510 0.087 0.000 1.184 316 N CA -1.963 51.131 53.050 0.073 0.000 0.943 316 N CB 1.450 39.970 38.487 0.056 0.000 1.080 316 N HN -0.075 nan 8.380 nan 0.000 0.477 317 P HA -0.150 nan 4.420 nan 0.000 0.216 317 P C 0.667 178.011 177.300 0.072 0.000 1.153 317 P CA 1.484 64.628 63.100 0.074 0.000 0.858 317 P CB 0.127 31.855 31.700 0.047 0.000 0.789 318 A N -0.810 122.038 122.820 0.046 0.000 1.933 318 A HA -0.145 4.175 4.320 0.000 0.000 0.218 318 A C 2.289 179.879 177.584 0.010 0.000 1.175 318 A CA 1.808 53.862 52.037 0.029 0.000 0.628 318 A CB -1.613 17.394 19.000 0.011 0.000 0.814 318 A HN 0.060 nan 8.150 nan 0.000 0.444 319 V N 0.113 120.024 119.914 -0.005 0.000 2.379 319 V HA -0.197 3.923 4.120 0.000 0.000 0.245 319 V C 2.372 178.370 176.094 -0.161 0.000 1.044 319 V CA 1.700 63.929 62.300 -0.119 0.000 1.036 319 V CB -0.675 31.110 31.823 -0.064 0.000 0.664 319 V HN 0.558 nan 8.190 nan 0.000 0.453 320 I N 0.102 120.763 120.570 0.152 0.000 2.286 320 I HA -0.284 3.886 4.170 0.000 0.000 0.248 320 I C 2.645 179.040 176.117 0.463 0.000 1.115 320 I CA 1.591 63.159 61.300 0.446 0.000 1.392 320 I CB -0.337 37.898 38.000 0.393 0.000 1.065 320 I HN 0.350 nan 8.210 nan 0.000 0.418 321 Q N 1.244 121.207 119.800 0.271 0.000 2.124 321 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 321 Q C 1.591 177.822 176.000 0.386 0.000 0.977 321 Q CA 1.797 57.777 55.803 0.296 0.000 0.850 321 Q CB -0.131 28.720 28.738 0.187 0.000 0.901 321 Q HN 0.399 nan 8.270 nan 0.000 0.429 322 D N -1.076 119.437 120.400 0.188 0.000 2.178 322 D HA -0.147 4.493 4.640 0.000 0.000 0.202 322 D C 1.426 177.856 176.300 0.217 0.000 0.974 322 D CA 1.013 55.093 54.000 0.134 0.000 0.841 322 D CB -0.259 40.497 40.800 -0.073 0.000 0.953 322 D HN 0.456 nan 8.370 nan 0.000 0.478 323 Y N -0.544 119.960 120.300 0.340 0.000 2.200 323 Y HA -0.126 4.424 4.550 0.000 0.000 0.290 323 Y C 2.101 178.170 175.900 0.282 0.000 1.137 323 Y CA 0.438 58.747 58.100 0.349 0.000 1.163 323 Y CB -0.375 38.196 38.460 0.185 0.000 0.988 323 Y HN -0.084 nan 8.280 nan 0.000 0.518 324 F N -1.145 118.998 119.950 0.323 0.000 2.365 324 F HA -0.180 4.347 4.527 0.000 0.000 0.300 324 F C 1.701 177.497 175.800 -0.005 0.000 1.090 324 F CA 1.503 59.574 58.000 0.118 0.000 1.408 324 F CB -0.322 38.664 39.000 -0.023 0.000 1.060 324 F HN 0.187 nan 8.300 nan 0.000 0.534 325 H N -2.162 117.106 119.070 0.329 0.000 2.592 325 H HA 0.329 4.885 4.556 0.000 0.000 0.265 325 H C 1.786 177.215 175.328 0.168 0.000 0.955 325 H CA 0.626 56.802 56.048 0.214 0.000 1.175 325 H CB 0.315 30.170 29.762 0.154 0.000 1.433 325 H HN 0.176 nan 8.280 nan 0.000 0.537 326 A N -0.630 122.365 122.820 0.291 0.000 2.070 326 A HA 0.197 4.517 4.320 0.000 0.000 0.202 326 A C 0.040 177.635 177.584 0.017 0.000 1.277 326 A CA 0.002 52.118 52.037 0.131 0.000 0.872 326 A CB 0.152 19.202 19.000 0.083 0.000 0.933 326 A HN 0.175 nan 8.150 nan 0.000 0.475 327 Y N 0.000 120.400 120.300 0.166 0.000 2.660 327 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 327 Y CA 0.000 58.186 58.100 0.144 0.000 1.940 327 Y CB 0.000 38.550 38.460 0.149 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758