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 1zcf_1_C DATA FIRST_RESID 3 DATA SEQUENCE NLPNIVILAT GGTIAGSAAA NTQTTGYKAG ALGVETLIQA VPELKTLANI DATA SEQUENCE KGEQVASIGS ENMTSDVLLT LSKRVNELLA RSDVDGVVIT HGTDTLDESP DATA SEQUENCE YFLNLTVKSD KPVVFVAAMR PATAISADGP MNLYGAVKVA ADKNSRGRGV DATA SEQUENCE LVVLNDRIGS ARFISKTNAS TLDTFKAPEE GYLGVIIGDK IYYQTRLDKV DATA SEQUENCE HTTRSVFDVT NVDKLPAVDI IYGYQDDPEY MYDASIKHGV KGIVYAGMGA DATA SEQUENCE GSVSKRGDAG IRKAESKGIV VVRSSRTGSG IVPPDAGQPG LVADSLSPAK DATA SEQUENCE SRILLMLALT KTTNPAVIQD YFHAY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.506 175.510 -0.007 0.000 1.280 3 N CA 0.000 53.046 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 2.123 123.341 121.223 -0.009 0.000 2.568 4 L HA 0.696 5.036 4.340 -0.000 0.000 0.257 4 L C -2.514 174.347 176.870 -0.014 0.000 1.024 4 L CA -1.164 53.668 54.840 -0.012 0.000 0.854 4 L CB 2.256 44.308 42.059 -0.012 0.000 1.460 4 L HN 0.324 nan 8.230 nan 0.000 0.409 5 P HA 0.458 nan 4.420 nan 0.000 0.276 5 P C -1.731 175.556 177.300 -0.021 0.000 1.261 5 P CA -0.440 62.648 63.100 -0.020 0.000 0.800 5 P CB 0.511 32.196 31.700 -0.025 0.000 1.066 6 N N 0.489 119.176 118.700 -0.021 0.000 2.461 6 N HA 0.402 5.142 4.740 -0.000 0.000 0.284 6 N C -1.085 174.411 175.510 -0.024 0.000 1.049 6 N CA -0.540 52.498 53.050 -0.021 0.000 0.889 6 N CB 1.084 39.561 38.487 -0.016 0.000 1.365 6 N HN 0.171 nan 8.380 nan 0.000 0.499 7 I N 1.727 122.279 120.570 -0.029 0.000 2.693 7 I HA 0.477 4.647 4.170 -0.000 0.000 0.303 7 I C -0.130 175.968 176.117 -0.032 0.000 1.025 7 I CA -1.033 60.247 61.300 -0.033 0.000 1.086 7 I CB 1.886 39.861 38.000 -0.042 0.000 1.268 7 I HN 0.169 nan 8.210 nan 0.000 0.440 8 V N 5.706 125.599 119.914 -0.035 0.000 2.417 8 V HA 0.474 4.594 4.120 -0.000 0.000 0.291 8 V C 0.253 176.322 176.094 -0.042 0.000 1.024 8 V CA -0.577 61.703 62.300 -0.033 0.000 0.861 8 V CB 2.038 33.843 31.823 -0.029 0.000 0.985 8 V HN 0.420 nan 8.190 nan 0.000 0.436 9 I N 5.439 125.987 120.570 -0.036 0.000 2.488 9 I HA 0.486 4.656 4.170 -0.000 0.000 0.299 9 I C -0.593 175.503 176.117 -0.036 0.000 0.984 9 I CA -0.540 60.736 61.300 -0.040 0.000 1.250 9 I CB 1.575 39.558 38.000 -0.029 0.000 1.389 9 I HN 0.321 nan 8.210 nan 0.000 0.488 10 L N 4.832 126.029 121.223 -0.042 0.000 2.409 10 L HA 0.601 4.941 4.340 -0.000 0.000 0.272 10 L C -0.120 176.741 176.870 -0.014 0.000 0.980 10 L CA -0.617 54.205 54.840 -0.030 0.000 0.826 10 L CB 1.938 43.972 42.059 -0.041 0.000 1.268 10 L HN 0.657 nan 8.230 nan 0.000 0.407 11 A N 1.825 124.642 122.820 -0.005 0.000 2.286 11 A HA 0.767 5.087 4.320 -0.000 0.000 0.286 11 A C 0.460 178.044 177.584 0.000 0.000 1.097 11 A CA -0.048 51.989 52.037 0.001 0.000 0.821 11 A CB 1.174 20.173 19.000 -0.002 0.000 1.076 11 A HN 0.802 nan 8.150 nan 0.000 0.490 12 T N -0.736 113.812 114.554 -0.010 0.000 3.200 12 T HA 0.442 4.792 4.350 -0.000 0.000 0.259 12 T C 0.963 175.631 174.700 -0.052 0.000 0.855 12 T CA 1.105 63.178 62.100 -0.044 0.000 0.865 12 T CB -0.293 68.521 68.868 -0.090 0.000 1.270 12 T HN 2.368 nan 8.240 nan 0.000 0.563 13 G N 1.078 109.863 108.800 -0.026 0.000 2.498 13 G HA2 0.285 4.245 3.960 -0.000 0.000 0.251 13 G HA3 0.285 4.245 3.960 -0.000 0.000 0.251 13 G C 0.527 175.423 174.900 -0.007 0.000 1.170 13 G CA 0.096 45.190 45.100 -0.009 0.000 0.944 13 G HN 1.628 nan 8.290 nan 0.000 0.567 14 G N -3.215 105.595 108.800 0.017 0.000 2.615 14 G HA2 0.182 4.142 3.960 -0.000 0.000 0.218 14 G HA3 0.182 4.142 3.960 -0.000 0.000 0.218 14 G C 0.993 175.965 174.900 0.119 0.000 1.339 14 G CA 1.094 46.224 45.100 0.050 0.000 0.884 14 G HN 2.124 nan 8.290 nan 0.000 0.559 15 T N 0.292 114.944 114.554 0.163 0.000 2.946 15 T HA -0.147 4.203 4.350 -0.000 0.000 0.270 15 T C 2.130 176.911 174.700 0.136 0.000 1.129 15 T CA 1.893 64.139 62.100 0.245 0.000 1.103 15 T CB -0.168 68.835 68.868 0.224 0.000 0.839 15 T HN 0.682 nan 8.240 nan 0.000 0.544 16 I N 0.317 120.937 120.570 0.083 0.000 2.522 16 I HA 0.258 4.428 4.170 -0.000 0.000 0.240 16 I C 1.629 177.733 176.117 -0.022 0.000 1.078 16 I CA 0.273 61.594 61.300 0.035 0.000 1.422 16 I CB -0.202 37.835 38.000 0.061 0.000 1.188 16 I HN 0.099 nan 8.210 nan 0.000 0.442 17 A N 2.233 125.051 122.820 -0.004 0.000 3.004 17 A HA 0.372 4.692 4.320 -0.000 0.000 0.252 17 A C 0.831 178.385 177.584 -0.050 0.000 1.802 17 A CA 0.315 52.339 52.037 -0.021 0.000 1.424 17 A CB -1.958 17.042 19.000 0.001 0.000 1.005 17 A HN 0.549 nan 8.150 nan 0.000 0.631 18 G N -0.043 108.666 108.800 -0.152 0.000 2.699 18 G HA2 0.423 4.383 3.960 -0.000 0.000 0.246 18 G HA3 0.423 4.383 3.960 -0.000 0.000 0.246 18 G C -0.094 174.706 174.900 -0.167 0.000 1.219 18 G CA 0.055 44.973 45.100 -0.303 0.000 0.866 18 G HN 0.572 nan 8.290 nan 0.000 0.572 19 S N -0.762 114.870 115.700 -0.114 0.000 2.677 19 S HA 0.739 5.209 4.470 -0.000 0.000 0.283 19 S C -0.224 174.391 174.600 0.025 0.000 1.159 19 S CA -0.125 58.064 58.200 -0.019 0.000 1.001 19 S CB 1.756 64.977 63.200 0.035 0.000 1.032 19 S HN 1.350 nan 8.310 nan 0.000 0.487 20 A N 1.477 124.300 122.820 0.006 0.000 2.594 20 A HA 0.958 5.278 4.320 -0.000 0.000 0.291 20 A C 0.469 178.067 177.584 0.023 0.000 1.105 20 A CA -0.249 51.810 52.037 0.036 0.000 0.694 20 A CB 0.770 19.785 19.000 0.026 0.000 1.291 20 A HN 0.937 nan 8.150 nan 0.000 0.410 21 A N 0.476 123.314 122.820 0.031 0.000 1.859 21 A HA 0.610 4.930 4.320 -0.000 0.000 0.212 21 A C 1.386 178.979 177.584 0.015 0.000 1.238 21 A CA 1.401 53.450 52.037 0.021 0.000 0.613 21 A CB -0.860 18.154 19.000 0.023 0.000 0.904 21 A HN 2.221 nan 8.150 nan 0.000 0.457 22 A N -0.446 122.384 122.820 0.018 0.000 2.316 22 A HA 0.452 4.772 4.320 -0.000 0.000 0.284 22 A C 0.542 178.132 177.584 0.011 0.000 1.115 22 A CA -0.121 51.925 52.037 0.013 0.000 0.812 22 A CB 0.038 19.047 19.000 0.015 0.000 1.064 22 A HN 0.572 nan 8.150 nan 0.000 0.489 23 N N 0.101 118.804 118.700 0.006 0.000 2.166 23 N HA -0.176 4.564 4.740 -0.000 0.000 0.186 23 N C 1.633 177.146 175.510 0.005 0.000 1.019 23 N CA 1.765 54.817 53.050 0.002 0.000 0.856 23 N CB -0.060 38.427 38.487 -0.000 0.000 0.993 23 N HN 0.851 nan 8.380 nan 0.000 0.426 24 T N -1.825 112.735 114.554 0.010 0.000 3.085 24 T HA -0.096 4.254 4.350 -0.000 0.000 0.263 24 T C 0.803 175.516 174.700 0.021 0.000 1.127 24 T CA 0.137 62.244 62.100 0.013 0.000 1.103 24 T CB 0.071 68.945 68.868 0.011 0.000 0.921 24 T HN 0.140 nan 8.240 nan 0.000 0.510 25 Q N 2.084 121.900 119.800 0.027 0.000 2.293 25 Q HA 0.271 4.611 4.340 -0.000 0.000 0.263 25 Q C 0.262 176.299 176.000 0.061 0.000 1.002 25 Q CA 0.322 56.151 55.803 0.043 0.000 0.910 25 Q CB 0.631 29.397 28.738 0.046 0.000 1.185 25 Q HN 0.488 nan 8.270 nan 0.000 0.401 26 T N -0.637 113.967 114.554 0.083 0.000 3.192 26 T HA 0.205 4.555 4.350 -0.000 0.000 0.295 26 T C -0.221 174.595 174.700 0.193 0.000 0.947 26 T CA -0.292 61.882 62.100 0.123 0.000 0.916 26 T CB 0.581 69.494 68.868 0.074 0.000 1.169 26 T HN 0.382 nan 8.240 nan 0.000 0.540 27 T N 2.121 116.757 114.554 0.136 0.000 2.833 27 T HA 0.645 4.995 4.350 -0.000 0.000 0.297 27 T C 0.250 174.975 174.700 0.042 0.000 1.015 27 T CA 0.121 62.269 62.100 0.079 0.000 0.963 27 T CB 0.747 69.637 68.868 0.036 0.000 0.955 27 T HN 1.045 nan 8.240 nan 0.000 0.449 28 G N 3.484 112.251 108.800 -0.054 0.000 2.929 28 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.335 28 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.335 28 G C -0.768 174.122 174.900 -0.016 0.000 1.054 28 G CA -0.267 44.767 45.100 -0.111 0.000 1.067 28 G HN 0.906 nan 8.290 nan 0.000 0.472 29 Y N -1.496 118.807 120.300 0.005 0.000 0.000 29 Y HA 0.850 5.400 4.550 0.000 0.000 0.000 29 Y C -0.039 175.864 175.900 0.005 0.000 0.000 29 Y CA -2.216 55.887 58.100 0.005 0.000 0.000 29 Y CB 1.046 39.511 38.460 0.008 0.000 0.000 29 Y HN 0.313 nan 8.280 nan 0.000 0.000 30 K N 1.554 122.159 120.400 0.341 0.000 2.263 30 K HA 0.736 5.056 4.320 -0.000 0.000 0.282 30 K C -0.728 176.041 176.600 0.282 0.000 1.089 30 K CA -0.344 56.068 56.287 0.208 0.000 0.907 30 K CB 0.398 32.966 32.500 0.115 0.000 1.148 30 K HN 0.873 nan 8.250 nan 0.000 0.470 31 A N 2.490 125.457 122.820 0.246 0.000 2.293 31 A HA 0.573 4.893 4.320 -0.000 0.000 0.302 31 A C 0.580 178.225 177.584 0.102 0.000 1.119 31 A CA 0.066 52.239 52.037 0.226 0.000 0.823 31 A CB 0.586 19.724 19.000 0.229 0.000 1.097 31 A HN 0.919 nan 8.150 nan 0.000 0.491 32 G N -0.319 108.524 108.800 0.072 0.000 2.371 32 G HA2 0.116 4.076 3.960 -0.000 0.000 0.299 32 G HA3 0.116 4.076 3.960 -0.000 0.000 0.299 32 G C 0.660 175.577 174.900 0.028 0.000 1.014 32 G CA 0.834 45.955 45.100 0.034 0.000 1.097 32 G HN 1.804 nan 8.290 nan 0.000 0.512 33 A N -0.464 122.373 122.820 0.028 0.000 1.963 33 A HA 0.720 5.040 4.320 -0.000 0.000 0.211 33 A C 1.248 178.839 177.584 0.011 0.000 1.380 33 A CA 0.952 53.001 52.037 0.021 0.000 0.690 33 A CB 0.047 19.062 19.000 0.025 0.000 1.060 33 A HN 0.732 nan 8.150 nan 0.000 0.498 34 L N 0.151 121.377 121.223 0.005 0.000 2.464 34 L HA 0.499 4.839 4.340 -0.000 0.000 0.264 34 L C 1.143 178.014 176.870 0.002 0.000 1.199 34 L CA 0.637 55.477 54.840 0.002 0.000 0.818 34 L CB 0.292 42.349 42.059 -0.003 0.000 1.102 34 L HN 0.357 nan 8.230 nan 0.000 0.473 35 G N 0.202 109.002 108.800 0.001 0.000 2.583 35 G HA2 0.452 4.412 3.960 -0.000 0.000 0.280 35 G HA3 0.452 4.412 3.960 -0.000 0.000 0.280 35 G C 0.794 175.695 174.900 0.000 0.000 1.376 35 G CA -0.493 44.607 45.100 0.001 0.000 1.043 35 G HN 0.380 nan 8.290 nan 0.000 0.538 36 V N -0.175 119.739 119.914 -0.001 0.000 2.270 36 V HA -0.135 3.985 4.120 -0.000 0.000 0.245 36 V C 2.670 178.763 176.094 -0.001 0.000 1.043 36 V CA 2.372 64.671 62.300 -0.001 0.000 1.014 36 V CB -0.589 31.231 31.823 -0.004 0.000 0.645 36 V HN 0.878 nan 8.190 nan 0.000 0.447 37 E N 0.351 120.551 120.200 -0.001 0.000 2.130 37 E HA -0.281 4.069 4.350 -0.000 0.000 0.196 37 E C 2.246 178.846 176.600 0.001 0.000 0.998 37 E CA 2.090 58.489 56.400 -0.000 0.000 0.806 37 E CB -0.128 29.572 29.700 -0.000 0.000 0.738 37 E HN 0.825 nan 8.360 nan 0.000 0.459 38 T N -1.087 113.467 114.554 0.001 0.000 2.915 38 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 38 T C 1.973 176.673 174.700 0.001 0.000 1.071 38 T CA 0.809 62.910 62.100 0.001 0.000 1.132 38 T CB -0.210 68.658 68.868 -0.000 0.000 0.878 38 T HN 0.102 nan 8.240 nan 0.000 0.479 39 L N 1.073 122.298 121.223 0.002 0.000 2.034 39 L HA 0.252 4.592 4.340 -0.000 0.000 0.203 39 L C 2.612 179.487 176.870 0.009 0.000 1.074 39 L CA 1.086 55.929 54.840 0.004 0.000 0.748 39 L CB -0.453 41.609 42.059 0.005 0.000 0.905 39 L HN 0.314 nan 8.230 nan 0.000 0.439 40 I N -2.139 118.435 120.570 0.007 0.000 3.164 40 I HA -0.215 3.955 4.170 -0.000 0.000 0.278 40 I C 1.944 178.067 176.117 0.011 0.000 1.320 40 I CA 1.014 62.320 61.300 0.009 0.000 1.422 40 I CB -0.473 37.529 38.000 0.003 0.000 1.066 40 I HN 0.448 nan 8.210 nan 0.000 0.503 41 Q N 1.290 121.096 119.800 0.009 0.000 2.317 41 Q HA 0.247 4.587 4.340 -0.000 0.000 0.220 41 Q C 2.008 178.014 176.000 0.010 0.000 0.873 41 Q CA 0.599 56.407 55.803 0.008 0.000 0.936 41 Q CB 0.403 29.144 28.738 0.005 0.000 1.105 41 Q HN 0.621 nan 8.270 nan 0.000 0.520 42 A N -0.105 122.722 122.820 0.011 0.000 2.178 42 A HA 0.228 4.548 4.320 -0.000 0.000 0.211 42 A C 0.274 177.869 177.584 0.017 0.000 1.157 42 A CA 0.224 52.267 52.037 0.010 0.000 0.780 42 A CB 0.696 19.700 19.000 0.007 0.000 0.828 42 A HN 0.137 nan 8.150 nan 0.000 0.476 43 V N 0.612 120.542 119.914 0.027 0.000 2.380 43 V HA 0.254 4.374 4.120 -0.000 0.000 0.286 43 V C -2.223 173.899 176.094 0.048 0.000 1.015 43 V CA -0.911 61.415 62.300 0.044 0.000 0.834 43 V CB 1.602 33.469 31.823 0.073 0.000 1.009 43 V HN 0.149 nan 8.190 nan 0.000 0.428 44 P HA 0.013 nan 4.420 nan 0.000 0.229 44 P C 1.045 178.378 177.300 0.056 0.000 1.160 44 P CA 0.535 63.657 63.100 0.037 0.000 0.777 44 P CB 0.448 32.163 31.700 0.025 0.000 0.814 45 E N -0.545 119.709 120.200 0.090 0.000 2.338 45 E HA -0.061 4.289 4.350 -0.000 0.000 0.197 45 E C 1.778 178.464 176.600 0.144 0.000 1.007 45 E CA 0.555 57.044 56.400 0.148 0.000 0.849 45 E CB -1.061 28.780 29.700 0.235 0.000 0.774 45 E HN 0.273 nan 8.360 nan 0.000 0.506 46 L N 0.898 122.179 121.223 0.096 0.000 2.201 46 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 46 L C 2.251 179.122 176.870 0.000 0.000 1.105 46 L CA 1.295 56.149 54.840 0.023 0.000 0.775 46 L CB -0.442 41.627 42.059 0.016 0.000 0.913 46 L HN 0.244 nan 8.230 nan 0.000 0.440 47 K N -0.062 120.349 120.400 0.017 0.000 2.209 47 K HA -0.152 4.168 4.320 -0.000 0.000 0.204 47 K C 1.706 178.309 176.600 0.005 0.000 1.048 47 K CA 1.800 58.092 56.287 0.008 0.000 0.940 47 K CB -0.559 31.949 32.500 0.013 0.000 0.729 47 K HN 0.303 nan 8.250 nan 0.000 0.451 48 T N -1.292 113.272 114.554 0.016 0.000 3.113 48 T HA 0.154 4.504 4.350 -0.000 0.000 0.256 48 T C 1.733 176.429 174.700 -0.007 0.000 1.131 48 T CA 0.048 62.156 62.100 0.014 0.000 1.074 48 T CB -0.101 68.790 68.868 0.038 0.000 0.944 48 T HN 0.169 nan 8.240 nan 0.000 0.516 49 L N 0.335 121.536 121.223 -0.037 0.000 2.168 49 L HA 0.592 4.932 4.340 -0.000 0.000 0.203 49 L C 1.315 178.151 176.870 -0.057 0.000 1.078 49 L CA 0.483 55.278 54.840 -0.076 0.000 0.780 49 L CB -0.232 41.729 42.059 -0.164 0.000 0.939 49 L HN 0.482 nan 8.230 nan 0.000 0.451 50 A N -0.714 122.077 122.820 -0.048 0.000 2.566 50 A HA 0.458 4.778 4.320 -0.000 0.000 0.290 50 A C -1.562 176.005 177.584 -0.028 0.000 1.071 50 A CA -0.709 51.306 52.037 -0.036 0.000 0.658 50 A CB 0.527 19.501 19.000 -0.043 0.000 1.285 50 A HN 0.149 nan 8.150 nan 0.000 0.427 51 N N 0.707 119.394 118.700 -0.022 0.000 2.419 51 N HA 0.542 5.282 4.740 -0.000 0.000 0.264 51 N C -0.095 175.404 175.510 -0.020 0.000 1.031 51 N CA -0.428 52.612 53.050 -0.017 0.000 0.951 51 N CB 1.307 39.786 38.487 -0.013 0.000 1.101 51 N HN 0.669 nan 8.380 nan 0.000 0.488 52 I N -1.930 118.629 120.570 -0.018 0.000 3.023 52 I HA 0.631 4.801 4.170 -0.000 0.000 0.312 52 I C -0.638 175.470 176.117 -0.016 0.000 1.056 52 I CA -0.979 60.309 61.300 -0.020 0.000 1.033 52 I CB 1.608 39.593 38.000 -0.025 0.000 1.233 52 I HN 0.363 nan 8.210 nan 0.000 0.462 53 K N 0.901 121.291 120.400 -0.017 0.000 2.426 53 K HA 0.729 5.049 4.320 -0.000 0.000 0.251 53 K C -0.436 176.155 176.600 -0.015 0.000 0.941 53 K CA -0.623 55.656 56.287 -0.014 0.000 0.808 53 K CB 2.543 35.035 32.500 -0.013 0.000 1.265 53 K HN 1.012 nan 8.250 nan 0.000 0.432 54 G N 0.694 109.487 108.800 -0.011 0.000 2.454 54 G HA2 0.515 4.475 3.960 -0.000 0.000 0.329 54 G HA3 0.515 4.475 3.960 -0.000 0.000 0.329 54 G C -1.261 173.634 174.900 -0.010 0.000 1.177 54 G CA -0.205 44.888 45.100 -0.011 0.000 0.951 54 G HN 0.560 nan 8.290 nan 0.000 0.485 55 E N 0.334 120.528 120.200 -0.010 0.000 2.565 55 E HA 0.089 4.439 4.350 -0.000 0.000 0.343 55 E C -0.959 175.638 176.600 -0.006 0.000 0.968 55 E CA -0.493 55.903 56.400 -0.007 0.000 0.773 55 E CB 1.245 30.939 29.700 -0.009 0.000 1.513 55 E HN 0.405 nan 8.360 nan 0.000 0.384 56 Q N 2.663 122.461 119.800 -0.004 0.000 2.257 56 Q HA 0.061 4.401 4.340 -0.000 0.000 0.273 56 Q C 0.266 176.265 176.000 -0.002 0.000 1.153 56 Q CA 0.361 56.162 55.803 -0.003 0.000 0.922 56 Q CB 0.917 29.654 28.738 -0.002 0.000 1.242 56 Q HN 0.468 nan 8.270 nan 0.000 0.409 57 V N 2.612 122.525 119.914 -0.002 0.000 3.235 57 V HA 0.324 4.444 4.120 -0.000 0.000 0.259 57 V C 0.417 176.510 176.094 -0.002 0.000 1.133 57 V CA 1.194 63.494 62.300 0.000 0.000 1.128 57 V CB -0.398 31.428 31.823 0.005 0.000 0.757 57 V HN 0.819 nan 8.190 nan 0.000 0.469 58 A N -1.483 121.333 122.820 -0.006 0.000 2.438 58 A HA 0.694 5.014 4.320 -0.000 0.000 0.301 58 A C -0.304 177.273 177.584 -0.012 0.000 1.101 58 A CA 0.294 52.324 52.037 -0.011 0.000 0.621 58 A CB 1.001 19.990 19.000 -0.018 0.000 1.350 58 A HN -0.101 nan 8.150 nan 0.000 0.496 59 S N 0.039 115.731 115.700 -0.013 0.000 2.607 59 S HA 0.414 4.884 4.470 -0.000 0.000 0.196 59 S C -0.193 174.402 174.600 -0.007 0.000 0.911 59 S CA 0.221 58.416 58.200 -0.008 0.000 1.133 59 S CB -1.027 62.172 63.200 -0.001 0.000 1.612 59 S HN 1.130 nan 8.310 nan 0.000 0.437 60 I N -1.203 119.355 120.570 -0.019 0.000 4.126 60 I HA 0.992 5.162 4.170 -0.000 0.000 0.245 60 I C 0.556 176.666 176.117 -0.011 0.000 1.367 60 I CA -1.299 59.991 61.300 -0.016 0.000 1.178 60 I CB 0.482 38.466 38.000 -0.027 0.000 1.495 60 I HN 0.217 nan 8.210 nan 0.000 0.561 61 G N -0.134 108.660 108.800 -0.010 0.000 2.415 61 G HA2 0.343 4.303 3.960 -0.000 0.000 0.327 61 G HA3 0.343 4.303 3.960 -0.000 0.000 0.327 61 G C 0.262 175.154 174.900 -0.013 0.000 1.182 61 G CA -0.262 44.841 45.100 0.006 0.000 0.924 61 G HN 0.686 nan 8.290 nan 0.000 0.470 62 S N 0.508 116.209 115.700 0.001 0.000 2.441 62 S HA -0.162 4.308 4.470 -0.000 0.000 0.242 62 S C 2.164 176.792 174.600 0.047 0.000 1.018 62 S CA 2.091 60.300 58.200 0.015 0.000 0.988 62 S CB -0.057 63.211 63.200 0.113 0.000 0.778 62 S HN 0.746 nan 8.310 nan 0.000 0.498 63 E N 0.091 120.308 120.200 0.029 0.000 2.435 63 E HA 0.055 4.405 4.350 -0.000 0.000 0.195 63 E C 0.996 177.602 176.600 0.009 0.000 1.029 63 E CA 0.398 56.811 56.400 0.022 0.000 0.865 63 E CB -0.468 29.236 29.700 0.008 0.000 0.833 63 E HN 0.463 nan 8.360 nan 0.000 0.510 64 N N 0.494 119.194 118.700 -0.000 0.000 2.254 64 N HA 0.077 4.817 4.740 -0.000 0.000 0.190 64 N C 0.190 175.695 175.510 -0.009 0.000 1.107 64 N CA -0.195 52.852 53.050 -0.006 0.000 0.869 64 N CB 0.090 38.571 38.487 -0.011 0.000 0.983 64 N HN 0.151 nan 8.380 nan 0.000 0.487 65 M N 2.129 121.725 119.600 -0.007 0.000 2.336 65 M HA -0.075 4.405 4.480 -0.000 0.000 0.371 65 M C 0.358 176.650 176.300 -0.013 0.000 1.542 65 M CA 0.443 55.738 55.300 -0.009 0.000 0.959 65 M CB 0.137 32.752 32.600 0.024 0.000 2.033 65 M HN 0.131 nan 8.290 nan 0.000 0.472 66 T N 0.954 115.490 114.554 -0.029 0.000 2.938 66 T HA 0.408 4.758 4.350 -0.000 0.000 0.285 66 T C 0.849 175.506 174.700 -0.072 0.000 1.028 66 T CA -0.435 61.644 62.100 -0.036 0.000 1.005 66 T CB 1.389 70.242 68.868 -0.026 0.000 1.157 66 T HN 0.605 nan 8.240 nan 0.000 0.550 67 S N -0.082 115.575 115.700 -0.071 0.000 2.419 67 S HA -0.147 4.323 4.470 -0.000 0.000 0.235 67 S C 1.370 175.898 174.600 -0.119 0.000 1.019 67 S CA 1.535 59.667 58.200 -0.114 0.000 0.982 67 S CB -0.951 62.218 63.200 -0.050 0.000 0.789 67 S HN 0.688 nan 8.310 nan 0.000 0.490 68 D N 0.753 121.113 120.400 -0.066 0.000 2.077 68 D HA -0.108 4.532 4.640 -0.000 0.000 0.193 68 D C 2.115 178.380 176.300 -0.060 0.000 0.989 68 D CA 1.446 55.419 54.000 -0.045 0.000 0.831 68 D CB -1.043 39.743 40.800 -0.023 0.000 0.979 68 D HN 0.339 nan 8.370 nan 0.000 0.449 69 V N 1.590 121.468 119.914 -0.060 0.000 2.282 69 V HA -0.258 3.862 4.120 -0.000 0.000 0.249 69 V C 2.552 178.600 176.094 -0.078 0.000 1.057 69 V CA 1.537 63.807 62.300 -0.050 0.000 1.032 69 V CB -0.540 31.261 31.823 -0.037 0.000 0.645 69 V HN 0.189 nan 8.190 nan 0.000 0.447 70 L N -0.818 120.300 121.223 -0.174 0.000 2.079 70 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 70 L C 2.504 179.211 176.870 -0.272 0.000 1.081 70 L CA 1.709 56.361 54.840 -0.314 0.000 0.752 70 L CB -0.760 40.867 42.059 -0.721 0.000 0.896 70 L HN 0.433 nan 8.230 nan 0.000 0.433 71 L N -0.430 120.671 121.223 -0.203 0.000 2.131 71 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 71 L C 2.330 179.237 176.870 0.062 0.000 1.092 71 L CA 1.985 56.835 54.840 0.015 0.000 0.759 71 L CB -0.546 41.527 42.059 0.023 0.000 0.903 71 L HN 0.161 nan 8.230 nan 0.000 0.435 72 T N -0.994 113.571 114.554 0.018 0.000 2.894 72 T HA -0.073 4.277 4.350 -0.000 0.000 0.258 72 T C 1.753 176.482 174.700 0.047 0.000 1.043 72 T CA 1.055 63.175 62.100 0.032 0.000 1.141 72 T CB -0.337 68.540 68.868 0.014 0.000 0.873 72 T HN 0.241 nan 8.240 nan 0.000 0.449 73 L N 2.493 123.742 121.223 0.044 0.000 1.989 73 L HA -0.136 4.204 4.340 -0.000 0.000 0.211 73 L C 2.621 179.553 176.870 0.102 0.000 1.071 73 L CA 2.214 57.096 54.840 0.070 0.000 0.749 73 L CB -0.918 41.194 42.059 0.088 0.000 0.890 73 L HN 0.370 nan 8.230 nan 0.000 0.431 74 S N -1.543 114.252 115.700 0.159 0.000 2.440 74 S HA -0.219 4.251 4.470 -0.000 0.000 0.238 74 S C 1.929 176.600 174.600 0.118 0.000 1.010 74 S CA 1.254 59.566 58.200 0.186 0.000 0.972 74 S CB -0.527 62.859 63.200 0.309 0.000 0.774 74 S HN 0.555 nan 8.310 nan 0.000 0.501 75 K N 0.645 121.103 120.400 0.098 0.000 2.044 75 K HA 0.150 4.470 4.320 -0.000 0.000 0.204 75 K C 2.599 179.228 176.600 0.048 0.000 1.049 75 K CA 0.598 56.926 56.287 0.068 0.000 0.945 75 K CB -0.214 32.322 32.500 0.060 0.000 0.724 75 K HN 0.103 nan 8.250 nan 0.000 0.440 76 R N 1.454 121.979 120.500 0.042 0.000 2.096 76 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 76 R C 2.019 178.332 176.300 0.022 0.000 1.127 76 R CA 1.114 57.230 56.100 0.027 0.000 0.968 76 R CB -0.592 29.721 30.300 0.022 0.000 0.861 76 R HN 0.039 nan 8.270 nan 0.000 0.440 77 V N 1.865 121.796 119.914 0.029 0.000 2.261 77 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 77 V C 2.283 178.388 176.094 0.019 0.000 1.047 77 V CA 1.969 64.280 62.300 0.018 0.000 1.015 77 V CB -0.636 31.205 31.823 0.030 0.000 0.642 77 V HN 0.362 nan 8.190 nan 0.000 0.446 78 N N 0.143 118.862 118.700 0.031 0.000 2.007 78 N HA -0.229 4.511 4.740 -0.000 0.000 0.197 78 N C 1.844 177.364 175.510 0.017 0.000 1.050 78 N CA 2.026 55.092 53.050 0.026 0.000 0.856 78 N CB -0.359 38.148 38.487 0.032 0.000 1.050 78 N HN 0.603 nan 8.380 nan 0.000 0.423 79 E N 0.847 121.057 120.200 0.018 0.000 2.113 79 E HA -0.234 4.116 4.350 -0.000 0.000 0.210 79 E C 2.259 178.863 176.600 0.007 0.000 1.040 79 E CA 1.192 57.599 56.400 0.012 0.000 0.847 79 E CB -0.340 29.368 29.700 0.013 0.000 0.755 79 E HN 0.305 nan 8.360 nan 0.000 0.459 80 L N 0.448 121.673 121.223 0.004 0.000 1.970 80 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 80 L C 2.545 179.413 176.870 -0.003 0.000 1.071 80 L CA 1.225 56.064 54.840 -0.002 0.000 0.751 80 L CB -0.376 41.678 42.059 -0.007 0.000 0.889 80 L HN 0.175 nan 8.230 nan 0.000 0.432 81 L N -0.840 120.382 121.223 -0.001 0.000 2.201 81 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 81 L C 2.791 179.662 176.870 0.000 0.000 1.105 81 L CA 0.721 55.560 54.840 -0.002 0.000 0.775 81 L CB -0.843 41.217 42.059 0.001 0.000 0.913 81 L HN 0.264 nan 8.230 nan 0.000 0.440 82 A N 0.393 123.215 122.820 0.003 0.000 1.986 82 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 82 A C 1.568 179.152 177.584 0.000 0.000 1.171 82 A CA 1.058 53.097 52.037 0.003 0.000 0.640 82 A CB -0.391 18.612 19.000 0.005 0.000 0.811 82 A HN 0.355 nan 8.150 nan 0.000 0.451 83 R N -0.513 119.987 120.500 -0.001 0.000 2.652 83 R HA 0.331 4.671 4.340 -0.000 0.000 0.272 83 R C 1.091 177.388 176.300 -0.004 0.000 1.162 83 R CA 0.444 56.542 56.100 -0.002 0.000 1.199 83 R CB 0.116 30.415 30.300 -0.003 0.000 1.166 83 R HN 0.410 nan 8.270 nan 0.000 0.597 84 S N -1.012 114.685 115.700 -0.004 0.000 2.523 84 S HA -0.033 4.437 4.470 -0.000 0.000 0.217 84 S C 0.625 175.221 174.600 -0.007 0.000 0.996 84 S CA -0.141 58.055 58.200 -0.005 0.000 0.921 84 S CB 0.144 63.340 63.200 -0.005 0.000 0.829 84 S HN 0.737 nan 8.310 nan 0.000 0.495 85 D N 1.455 121.851 120.400 -0.007 0.000 2.342 85 D HA 0.106 4.746 4.640 -0.000 0.000 0.221 85 D C -0.085 176.209 176.300 -0.009 0.000 1.101 85 D CA -0.101 53.894 54.000 -0.008 0.000 0.837 85 D CB 0.193 40.989 40.800 -0.007 0.000 0.938 85 D HN 0.280 nan 8.370 nan 0.000 0.508 86 V N 1.651 121.559 119.914 -0.010 0.000 2.376 86 V HA 0.138 4.258 4.120 -0.000 0.000 0.287 86 V C 0.377 176.463 176.094 -0.013 0.000 1.015 86 V CA -0.716 61.577 62.300 -0.012 0.000 0.834 86 V CB 1.901 33.717 31.823 -0.012 0.000 1.001 86 V HN -0.112 nan 8.190 nan 0.000 0.428 87 D N 3.433 123.823 120.400 -0.015 0.000 2.149 87 D HA 0.187 4.827 4.640 -0.000 0.000 0.206 87 D C 0.928 177.219 176.300 -0.016 0.000 0.967 87 D CA 1.455 55.447 54.000 -0.015 0.000 0.848 87 D CB 0.820 41.610 40.800 -0.016 0.000 0.998 87 D HN 0.705 nan 8.370 nan 0.000 0.474 88 G N -0.292 108.495 108.800 -0.022 0.000 2.646 88 G HA2 0.478 4.438 3.960 -0.000 0.000 0.291 88 G HA3 0.478 4.438 3.960 -0.000 0.000 0.291 88 G C -1.384 173.493 174.900 -0.039 0.000 1.445 88 G CA -0.475 44.609 45.100 -0.026 0.000 0.814 88 G HN 0.063 nan 8.290 nan 0.000 0.495 89 V N -2.090 117.791 119.914 -0.054 0.000 2.769 89 V HA 0.893 5.013 4.120 -0.000 0.000 0.312 89 V C -0.589 175.440 176.094 -0.109 0.000 1.061 89 V CA -1.131 61.123 62.300 -0.077 0.000 0.931 89 V CB 1.618 33.388 31.823 -0.087 0.000 1.010 89 V HN 0.698 nan 8.190 nan 0.000 0.433 90 V N 4.811 124.659 119.914 -0.109 0.000 2.417 90 V HA 0.543 4.663 4.120 -0.000 0.000 0.291 90 V C -0.260 175.741 176.094 -0.154 0.000 1.024 90 V CA -0.318 61.909 62.300 -0.122 0.000 0.861 90 V CB 1.580 33.358 31.823 -0.074 0.000 0.985 90 V HN 0.809 nan 8.190 nan 0.000 0.436 91 I N 3.762 124.183 120.570 -0.247 0.000 2.382 91 I HA 0.282 4.452 4.170 -0.000 0.000 0.286 91 I C 0.356 176.450 176.117 -0.039 0.000 1.002 91 I CA -0.231 60.923 61.300 -0.243 0.000 1.135 91 I CB 1.878 39.494 38.000 -0.639 0.000 1.288 91 I HN 0.461 nan 8.210 nan 0.000 0.448 92 T N 5.453 120.026 114.554 0.031 0.000 2.779 92 T HA 0.173 4.523 4.350 -0.000 0.000 0.296 92 T C -0.361 174.453 174.700 0.190 0.000 0.938 92 T CA 0.346 62.502 62.100 0.094 0.000 1.119 92 T CB -0.192 68.703 68.868 0.044 0.000 0.891 92 T HN 0.372 nan 8.240 nan 0.000 0.526 93 H N 1.097 120.251 119.070 0.140 0.000 2.946 93 H HA 0.563 5.119 4.556 -0.000 0.000 0.365 93 H C 0.333 175.730 175.328 0.115 0.000 1.197 93 H CA -0.463 55.679 56.048 0.158 0.000 1.131 93 H CB 1.878 31.799 29.762 0.264 0.000 1.849 93 H HN 0.757 nan 8.280 nan 0.000 0.555 94 G N -0.572 108.334 108.800 0.176 0.000 2.588 94 G HA2 0.229 4.189 3.960 -0.000 0.000 0.278 94 G HA3 0.229 4.189 3.960 -0.000 0.000 0.278 94 G C 0.725 175.836 174.900 0.352 0.000 1.307 94 G CA 0.292 45.522 45.100 0.216 0.000 1.016 94 G HN 0.638 nan 8.290 nan 0.000 0.503 95 T N -3.192 111.525 114.554 0.271 0.000 2.990 95 T HA 0.113 4.463 4.350 -0.000 0.000 0.250 95 T C 1.199 176.055 174.700 0.259 0.000 1.041 95 T CA 0.697 62.989 62.100 0.319 0.000 1.010 95 T CB 0.282 69.344 68.868 0.323 0.000 1.003 95 T HN 0.312 nan 8.240 nan 0.000 0.499 96 D N 2.982 123.489 120.400 0.179 0.000 2.097 96 D HA -0.063 4.577 4.640 -0.000 0.000 0.197 96 D C 1.908 178.275 176.300 0.112 0.000 0.984 96 D CA 1.978 56.046 54.000 0.114 0.000 0.826 96 D CB -0.272 40.573 40.800 0.076 0.000 0.973 96 D HN 0.641 nan 8.370 nan 0.000 0.460 97 T N -0.882 113.759 114.554 0.144 0.000 3.248 97 T HA 0.132 4.482 4.350 -0.000 0.000 0.271 97 T C 1.299 176.030 174.700 0.051 0.000 1.005 97 T CA -0.372 61.791 62.100 0.106 0.000 0.902 97 T CB -0.143 68.787 68.868 0.103 0.000 1.102 97 T HN -0.059 nan 8.240 nan 0.000 0.548 98 L N 0.937 122.202 121.223 0.069 0.000 2.549 98 L HA 0.080 4.420 4.340 -0.000 0.000 0.229 98 L C 0.776 177.591 176.870 -0.093 0.000 1.158 98 L CA 1.455 56.230 54.840 -0.108 0.000 0.842 98 L CB -0.787 41.329 42.059 0.096 0.000 0.952 98 L HN 0.243 nan 8.230 nan 0.000 0.452 99 D N -0.075 120.341 120.400 0.027 0.000 2.162 99 D HA -0.135 4.505 4.640 -0.000 0.000 0.203 99 D C 1.948 178.231 176.300 -0.029 0.000 0.967 99 D CA 1.072 55.087 54.000 0.026 0.000 0.840 99 D CB 0.373 41.200 40.800 0.045 0.000 0.972 99 D HN 0.409 nan 8.370 nan 0.000 0.482 100 E N -0.051 120.131 120.200 -0.030 0.000 2.045 100 E HA 0.056 4.406 4.350 -0.000 0.000 0.190 100 E C 2.127 178.711 176.600 -0.026 0.000 0.968 100 E CA 0.578 56.988 56.400 0.017 0.000 0.813 100 E CB -0.177 29.545 29.700 0.036 0.000 0.780 100 E HN -0.083 nan 8.360 nan 0.000 0.455 101 S N 1.452 117.049 115.700 -0.173 0.000 2.380 101 S HA -0.172 4.298 4.470 -0.000 0.000 0.229 101 S C -0.835 173.537 174.600 -0.380 0.000 1.050 101 S CA 2.035 60.068 58.200 -0.277 0.000 1.100 101 S CB -1.339 61.544 63.200 -0.527 0.000 0.984 101 S HN 0.161 nan 8.310 nan 0.000 0.434 102 P HA -0.089 nan 4.420 nan 0.000 0.221 102 P C 1.002 178.273 177.300 -0.049 0.000 1.145 102 P CA 0.883 63.588 63.100 -0.658 0.000 0.795 102 P CB -0.007 31.283 31.700 -0.683 0.000 0.775 103 Y N -1.496 118.724 120.300 -0.134 0.000 2.448 103 Y HA 0.053 4.603 4.550 -0.000 0.000 0.289 103 Y C 1.994 177.892 175.900 -0.004 0.000 1.114 103 Y CA 0.265 58.327 58.100 -0.064 0.000 1.235 103 Y CB -0.796 37.617 38.460 -0.079 0.000 1.045 103 Y HN -0.166 nan 8.280 nan 0.000 0.554 104 F N 0.099 119.972 119.950 -0.128 0.000 2.051 104 F HA -0.238 4.289 4.527 -0.000 0.000 0.296 104 F C 1.749 177.468 175.800 -0.134 0.000 1.122 104 F CA 1.835 59.727 58.000 -0.180 0.000 1.201 104 F CB -0.518 38.437 39.000 -0.076 0.000 0.978 104 F HN 0.014 nan 8.300 nan 0.000 0.472 105 L N 0.515 121.872 121.223 0.224 0.000 2.131 105 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 105 L C 1.964 178.862 176.870 0.046 0.000 1.092 105 L CA 1.628 56.574 54.840 0.178 0.000 0.759 105 L CB -1.465 40.789 42.059 0.324 0.000 0.903 105 L HN 0.202 nan 8.230 nan 0.000 0.435 106 N N -0.569 118.140 118.700 0.016 0.000 2.443 106 N HA -0.138 4.602 4.740 -0.000 0.000 0.184 106 N C 1.395 176.879 175.510 -0.043 0.000 1.037 106 N CA 0.957 54.014 53.050 0.013 0.000 0.896 106 N CB 0.025 38.534 38.487 0.037 0.000 0.959 106 N HN 0.340 nan 8.380 nan 0.000 0.442 107 L N -1.556 119.545 121.223 -0.204 0.000 2.664 107 L HA 0.212 4.552 4.340 -0.000 0.000 0.233 107 L C 0.955 177.746 176.870 -0.132 0.000 1.113 107 L CA 0.660 55.384 54.840 -0.194 0.000 0.896 107 L CB 0.299 42.047 42.059 -0.518 0.000 1.163 107 L HN 0.268 nan 8.230 nan 0.000 0.497 108 T N -5.086 109.385 114.554 -0.139 0.000 3.087 108 T HA 0.219 4.569 4.350 -0.000 0.000 0.283 108 T C 0.321 175.025 174.700 0.007 0.000 0.956 108 T CA -0.103 61.949 62.100 -0.079 0.000 0.894 108 T CB 0.277 69.041 68.868 -0.173 0.000 1.160 108 T HN -0.147 nan 8.240 nan 0.000 0.532 109 V N 3.541 123.474 119.914 0.031 0.000 2.385 109 V HA 0.382 4.502 4.120 -0.000 0.000 0.269 109 V C -0.205 175.915 176.094 0.043 0.000 1.043 109 V CA -0.687 61.642 62.300 0.049 0.000 0.906 109 V CB 0.892 32.754 31.823 0.066 0.000 0.995 109 V HN 0.270 nan 8.190 nan 0.000 0.467 110 K N 3.961 124.380 120.400 0.031 0.000 2.184 110 K HA 0.561 4.881 4.320 -0.000 0.000 0.259 110 K C -0.206 176.404 176.600 0.015 0.000 1.119 110 K CA 0.093 56.392 56.287 0.020 0.000 0.991 110 K CB 0.847 33.355 32.500 0.013 0.000 1.522 110 K HN 0.651 nan 8.250 nan 0.000 0.405 111 S N 1.390 117.101 115.700 0.018 0.000 2.756 111 S HA -0.013 4.457 4.470 -0.000 0.000 0.295 111 S C -0.661 173.953 174.600 0.024 0.000 0.945 111 S CA -0.661 57.547 58.200 0.014 0.000 0.838 111 S CB 0.501 63.709 63.200 0.013 0.000 1.042 111 S HN 0.607 nan 8.310 nan 0.000 0.467 112 D N 2.291 122.700 120.400 0.015 0.000 2.336 112 D HA 0.079 4.718 4.640 -0.000 0.000 0.229 112 D C 0.194 176.506 176.300 0.021 0.000 1.061 112 D CA -0.012 54.002 54.000 0.024 0.000 0.875 112 D CB -0.041 40.764 40.800 0.008 0.000 0.904 112 D HN 0.403 nan 8.370 nan 0.000 0.525 113 K N 1.162 121.572 120.400 0.016 0.000 2.202 113 K HA 0.318 4.638 4.320 -0.000 0.000 0.264 113 K C -2.497 174.112 176.600 0.014 0.000 1.010 113 K CA -1.638 54.654 56.287 0.009 0.000 0.940 113 K CB 0.511 33.012 32.500 0.002 0.000 0.983 113 K HN -0.072 nan 8.250 nan 0.000 0.475 114 P HA 0.032 nan 4.420 nan 0.000 0.271 114 P C -1.231 176.064 177.300 -0.009 0.000 1.233 114 P CA -0.118 62.987 63.100 0.009 0.000 0.764 114 P CB 0.597 32.303 31.700 0.010 0.000 0.825 115 V N 5.274 125.184 119.914 -0.006 0.000 2.409 115 V HA 0.373 4.493 4.120 -0.000 0.000 0.290 115 V C 0.140 176.202 176.094 -0.052 0.000 1.017 115 V CA -0.696 61.574 62.300 -0.051 0.000 0.841 115 V CB 1.873 33.678 31.823 -0.030 0.000 1.003 115 V HN 0.381 nan 8.190 nan 0.000 0.426 116 V N 1.670 121.515 119.914 -0.114 0.000 2.680 116 V HA 0.752 4.872 4.120 -0.000 0.000 0.309 116 V C -1.029 174.949 176.094 -0.194 0.000 1.052 116 V CA -0.785 61.476 62.300 -0.065 0.000 0.908 116 V CB 1.989 33.802 31.823 -0.017 0.000 1.001 116 V HN 0.484 nan 8.190 nan 0.000 0.431 117 F N 2.855 122.796 119.950 -0.016 0.000 2.443 117 F HA 0.788 5.315 4.527 0.000 0.000 0.335 117 F C 0.155 175.933 175.800 -0.036 0.000 1.104 117 F CA -0.462 57.525 58.000 -0.022 0.000 1.013 117 F CB 2.030 40.991 39.000 -0.066 0.000 1.136 117 F HN 0.591 nan 8.300 nan 0.000 0.470 118 V N 3.076 123.078 119.914 0.148 0.000 2.789 118 V HA 0.960 5.080 4.120 -0.000 0.000 0.311 118 V C -1.116 175.040 176.094 0.104 0.000 1.073 118 V CA -0.304 62.044 62.300 0.081 0.000 0.921 118 V CB 1.588 33.436 31.823 0.042 0.000 1.009 118 V HN 0.999 nan 8.190 nan 0.000 0.426 119 A N 4.292 127.153 122.820 0.069 0.000 2.534 119 A HA 1.099 5.418 4.320 -0.000 0.000 0.300 119 A C -0.789 176.845 177.584 0.084 0.000 1.223 119 A CA -0.200 51.894 52.037 0.095 0.000 0.666 119 A CB 1.463 20.538 19.000 0.125 0.000 1.316 119 A HN 2.365 nan 8.150 nan 0.000 0.468 120 A N -1.055 121.827 122.820 0.104 0.000 2.612 120 A HA 0.655 4.975 4.320 -0.000 0.000 0.293 120 A C -0.194 177.457 177.584 0.111 0.000 1.075 120 A CA -0.260 51.832 52.037 0.091 0.000 0.680 120 A CB 0.778 19.806 19.000 0.047 0.000 1.279 120 A HN 0.729 nan 8.150 nan 0.000 0.411 121 M N -0.180 119.481 119.600 0.101 0.000 2.514 121 M HA 0.160 4.640 4.480 -0.000 0.000 0.258 121 M C 0.495 176.835 176.300 0.067 0.000 1.159 121 M CA 0.807 56.172 55.300 0.108 0.000 1.116 121 M CB 0.015 32.682 32.600 0.111 0.000 1.333 121 M HN 0.665 nan 8.290 nan 0.000 0.487 122 R N 1.085 121.596 120.500 0.018 0.000 2.393 122 R HA 0.384 4.724 4.340 -0.000 0.000 0.310 122 R C -2.449 173.775 176.300 -0.126 0.000 0.968 122 R CA -1.735 54.347 56.100 -0.031 0.000 0.867 122 R CB 0.794 31.087 30.300 -0.012 0.000 1.124 122 R HN -0.101 nan 8.270 nan 0.000 0.450 123 P HA -0.091 nan 4.420 nan 0.000 0.265 123 P C 0.121 177.310 177.300 -0.185 0.000 1.187 123 P CA 0.334 63.208 63.100 -0.377 0.000 0.766 123 P CB 0.758 32.210 31.700 -0.414 0.000 0.820 124 A N 2.858 125.582 122.820 -0.161 0.000 2.076 124 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 124 A C 1.350 178.895 177.584 -0.065 0.000 1.160 124 A CA 1.687 53.671 52.037 -0.087 0.000 0.653 124 A CB -1.117 17.842 19.000 -0.069 0.000 0.801 124 A HN 0.548 nan 8.150 nan 0.000 0.455 125 T N 0.458 114.968 114.554 -0.074 0.000 3.284 125 T HA 0.557 4.907 4.350 -0.000 0.000 0.249 125 T C 0.112 174.789 174.700 -0.038 0.000 0.944 125 T CA 0.515 62.589 62.100 -0.044 0.000 0.919 125 T CB -0.334 68.514 68.868 -0.033 0.000 1.089 125 T HN 0.521 nan 8.240 nan 0.000 0.576 126 A N 1.342 124.136 122.820 -0.042 0.000 2.355 126 A HA 0.718 5.038 4.320 -0.000 0.000 0.324 126 A C -0.045 177.528 177.584 -0.019 0.000 1.117 126 A CA -0.830 51.190 52.037 -0.028 0.000 0.785 126 A CB 0.853 19.831 19.000 -0.037 0.000 1.254 126 A HN 0.341 nan 8.150 nan 0.000 0.453 127 I N 1.748 122.312 120.570 -0.010 0.000 2.668 127 I HA 0.041 4.211 4.170 -0.000 0.000 0.285 127 I C 0.620 176.732 176.117 -0.008 0.000 1.168 127 I CA 1.049 62.344 61.300 -0.008 0.000 1.424 127 I CB -0.139 37.859 38.000 -0.004 0.000 1.377 127 I HN 0.823 nan 8.210 nan 0.000 0.560 128 S N 3.754 119.448 115.700 -0.009 0.000 3.791 128 S HA -0.159 4.311 4.470 -0.000 0.000 0.393 128 S C 0.413 175.009 174.600 -0.008 0.000 0.936 128 S CA 0.504 58.699 58.200 -0.009 0.000 1.234 128 S CB -1.008 62.188 63.200 -0.006 0.000 0.891 128 S HN 0.926 nan 8.310 nan 0.000 0.519 129 A N 1.694 124.507 122.820 -0.012 0.000 2.404 129 A HA 0.438 4.758 4.320 -0.000 0.000 0.273 129 A C 1.296 178.877 177.584 -0.005 0.000 1.144 129 A CA 0.046 52.074 52.037 -0.014 0.000 0.806 129 A CB 0.291 19.276 19.000 -0.025 0.000 1.080 129 A HN 0.625 nan 8.150 nan 0.000 0.509 130 D N 3.257 123.660 120.400 0.004 0.000 2.350 130 D HA -0.104 4.536 4.640 -0.000 0.000 0.216 130 D C 1.379 177.689 176.300 0.018 0.000 0.968 130 D CA 1.102 55.110 54.000 0.014 0.000 0.894 130 D CB -0.429 40.387 40.800 0.028 0.000 0.909 130 D HN 0.551 nan 8.370 nan 0.000 0.520 131 G N 2.185 110.991 108.800 0.010 0.000 2.586 131 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 131 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 131 G C -0.587 174.328 174.900 0.025 0.000 1.216 131 G CA 1.159 46.268 45.100 0.015 0.000 0.786 131 G HN 0.349 nan 8.290 nan 0.000 0.583 132 P HA -0.178 nan 4.420 nan 0.000 0.211 132 P C 2.034 179.369 177.300 0.059 0.000 1.181 132 P CA 1.607 64.727 63.100 0.033 0.000 0.929 132 P CB -0.185 31.522 31.700 0.013 0.000 0.789 133 M N -0.808 118.812 119.600 0.033 0.000 2.192 133 M HA -0.218 4.262 4.480 -0.000 0.000 0.259 133 M C 1.281 177.643 176.300 0.103 0.000 1.071 133 M CA 1.845 57.170 55.300 0.041 0.000 1.082 133 M CB -1.257 31.341 32.600 -0.004 0.000 1.373 133 M HN -0.133 nan 8.290 nan 0.000 0.408 134 N N -0.270 118.475 118.700 0.074 0.000 2.062 134 N HA -0.126 4.614 4.740 -0.000 0.000 0.191 134 N C 1.422 176.978 175.510 0.077 0.000 1.042 134 N CA 1.441 54.532 53.050 0.069 0.000 0.845 134 N CB -0.712 37.805 38.487 0.049 0.000 1.024 134 N HN 0.331 nan 8.380 nan 0.000 0.424 135 L N -0.040 121.227 121.223 0.073 0.000 2.191 135 L HA -0.074 4.266 4.340 -0.000 0.000 0.212 135 L C 1.861 178.765 176.870 0.057 0.000 1.103 135 L CA 1.349 56.219 54.840 0.051 0.000 0.769 135 L CB -0.907 41.178 42.059 0.042 0.000 0.908 135 L HN 0.251 nan 8.230 nan 0.000 0.438 136 Y N -0.193 120.105 120.300 -0.004 0.000 2.163 136 Y HA -0.041 4.509 4.550 -0.000 0.000 0.288 136 Y C 2.299 178.196 175.900 -0.005 0.000 1.136 136 Y CA 1.844 59.941 58.100 -0.004 0.000 1.147 136 Y CB -0.735 37.723 38.460 -0.004 0.000 0.987 136 Y HN 0.147 nan 8.280 nan 0.000 0.509 137 G N -0.120 108.801 108.800 0.201 0.000 2.422 137 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 137 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 137 G C 1.808 176.697 174.900 -0.018 0.000 1.146 137 G CA 0.906 46.064 45.100 0.096 0.000 0.769 137 G HN 0.617 nan 8.290 nan 0.000 0.547 138 A N 0.023 122.838 122.820 -0.008 0.000 1.940 138 A HA 0.070 4.390 4.320 -0.000 0.000 0.219 138 A C 2.591 180.140 177.584 -0.058 0.000 1.176 138 A CA 1.840 53.864 52.037 -0.022 0.000 0.631 138 A CB -0.554 18.442 19.000 -0.006 0.000 0.814 138 A HN 0.257 nan 8.150 nan 0.000 0.446 139 V N -0.002 119.850 119.914 -0.102 0.000 2.323 139 V HA -0.209 3.911 4.120 -0.000 0.000 0.244 139 V C 2.517 178.523 176.094 -0.147 0.000 1.041 139 V CA 2.190 64.416 62.300 -0.125 0.000 1.025 139 V CB -0.534 31.197 31.823 -0.154 0.000 0.656 139 V HN 0.688 nan 8.190 nan 0.000 0.451 140 K N 0.407 120.671 120.400 -0.228 0.000 2.074 140 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 140 K C 2.106 178.653 176.600 -0.089 0.000 1.048 140 K CA 2.286 58.451 56.287 -0.202 0.000 0.926 140 K CB -0.253 32.088 32.500 -0.264 0.000 0.713 140 K HN 0.485 nan 8.250 nan 0.000 0.444 141 V N -1.592 118.288 119.914 -0.056 0.000 2.307 141 V HA -0.082 4.038 4.120 -0.000 0.000 0.245 141 V C 2.275 178.378 176.094 0.016 0.000 1.045 141 V CA 1.761 64.061 62.300 -0.001 0.000 1.024 141 V CB -1.181 30.650 31.823 0.015 0.000 0.651 141 V HN 0.312 nan 8.190 nan 0.000 0.449 142 A N 0.548 123.363 122.820 -0.009 0.000 2.015 142 A HA 0.285 4.604 4.320 -0.000 0.000 0.219 142 A C 2.291 179.865 177.584 -0.017 0.000 1.163 142 A CA 1.675 53.707 52.037 -0.008 0.000 0.646 142 A CB -0.841 18.143 19.000 -0.027 0.000 0.806 142 A HN 1.050 nan 8.150 nan 0.000 0.448 143 A N -0.683 122.117 122.820 -0.033 0.000 2.238 143 A HA 0.095 4.415 4.320 -0.000 0.000 0.208 143 A C 0.925 178.496 177.584 -0.020 0.000 1.177 143 A CA 0.415 52.431 52.037 -0.035 0.000 0.804 143 A CB -0.270 18.696 19.000 -0.058 0.000 0.823 143 A HN 0.556 nan 8.150 nan 0.000 0.482 144 D N -0.822 119.576 120.400 -0.004 0.000 2.312 144 D HA 0.161 4.801 4.640 -0.000 0.000 0.248 144 D C 0.401 176.710 176.300 0.015 0.000 1.086 144 D CA -0.346 53.662 54.000 0.013 0.000 0.948 144 D CB 0.873 41.701 40.800 0.047 0.000 1.162 144 D HN -0.115 nan 8.370 nan 0.000 0.446 145 K N 1.483 121.889 120.400 0.011 0.000 2.099 145 K HA 0.002 4.322 4.320 -0.000 0.000 0.203 145 K C 1.563 178.156 176.600 -0.011 0.000 1.047 145 K CA 0.457 56.743 56.287 -0.002 0.000 0.963 145 K CB -0.371 32.125 32.500 -0.007 0.000 0.759 145 K HN 0.459 nan 8.250 nan 0.000 0.451 146 N N 1.361 120.056 118.700 -0.010 0.000 2.258 146 N HA -0.116 4.624 4.740 -0.000 0.000 0.187 146 N C 1.563 176.993 175.510 -0.134 0.000 1.012 146 N CA 0.957 53.965 53.050 -0.071 0.000 0.870 146 N CB -0.313 38.138 38.487 -0.060 0.000 0.977 146 N HN 0.029 nan 8.380 nan 0.000 0.434 147 S N 0.678 116.357 115.700 -0.035 0.000 2.440 147 S HA -0.071 4.399 4.470 -0.000 0.000 0.238 147 S C 0.802 175.383 174.600 -0.032 0.000 1.010 147 S CA 0.507 58.702 58.200 -0.009 0.000 0.972 147 S CB -0.039 63.209 63.200 0.080 0.000 0.774 147 S HN 0.351 nan 8.310 nan 0.000 0.501 148 R N 0.652 121.133 120.500 -0.032 0.000 2.585 148 R HA 0.244 4.584 4.340 -0.000 0.000 0.275 148 R C 1.385 177.674 176.300 -0.018 0.000 1.018 148 R CA 0.738 56.828 56.100 -0.017 0.000 1.072 148 R CB -0.154 30.136 30.300 -0.017 0.000 0.953 148 R HN 0.356 nan 8.270 nan 0.000 0.419 149 G N 2.543 111.357 108.800 0.023 0.000 2.168 149 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.257 149 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.257 149 G C 0.597 175.556 174.900 0.098 0.000 0.997 149 G CA 0.462 45.604 45.100 0.069 0.000 0.708 149 G HN 0.669 nan 8.290 nan 0.000 0.520 150 R N -0.024 120.490 120.500 0.023 0.000 2.393 150 R HA 0.472 4.812 4.340 -0.000 0.000 0.244 150 R C 1.493 177.702 176.300 -0.150 0.000 0.920 150 R CA 0.572 56.650 56.100 -0.037 0.000 1.076 150 R CB 0.350 30.609 30.300 -0.068 0.000 1.119 150 R HN 1.434 nan 8.270 nan 0.000 0.524 151 G N 0.401 109.079 108.800 -0.203 0.000 2.728 151 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.294 151 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.294 151 G C -0.480 174.367 174.900 -0.087 0.000 1.342 151 G CA -0.807 44.058 45.100 -0.392 0.000 0.866 151 G HN -0.006 nan 8.290 nan 0.000 0.534 152 V N 0.541 120.433 119.914 -0.036 0.000 2.775 152 V HA 0.550 4.670 4.120 -0.000 0.000 0.299 152 V C 0.518 176.657 176.094 0.074 0.000 1.062 152 V CA -0.326 62.016 62.300 0.069 0.000 1.063 152 V CB 1.208 33.119 31.823 0.147 0.000 0.994 152 V HN 0.698 nan 8.190 nan 0.000 0.483 153 L N 4.490 125.781 121.223 0.112 0.000 2.342 153 L HA 0.657 4.997 4.340 -0.000 0.000 0.271 153 L C -0.217 176.728 176.870 0.126 0.000 1.008 153 L CA -0.411 54.493 54.840 0.108 0.000 0.818 153 L CB 1.897 44.018 42.059 0.102 0.000 1.296 153 L HN 0.361 nan 8.230 nan 0.000 0.427 154 V N 2.726 122.688 119.914 0.080 0.000 2.483 154 V HA 0.616 4.736 4.120 -0.000 0.000 0.297 154 V C -0.694 175.404 176.094 0.007 0.000 1.027 154 V CA -0.667 61.649 62.300 0.026 0.000 0.855 154 V CB 2.274 34.052 31.823 -0.074 0.000 0.995 154 V HN 0.433 nan 8.190 nan 0.000 0.424 155 V N 6.956 126.866 119.914 -0.006 0.000 2.444 155 V HA 0.698 4.818 4.120 -0.000 0.000 0.294 155 V C -0.615 175.467 176.094 -0.019 0.000 1.022 155 V CA -0.401 61.897 62.300 -0.003 0.000 0.850 155 V CB 1.553 33.383 31.823 0.012 0.000 0.992 155 V HN 0.689 nan 8.190 nan 0.000 0.426 156 L N 3.391 124.608 121.223 -0.009 0.000 2.591 156 L HA 0.503 4.843 4.340 -0.000 0.000 0.257 156 L C 0.163 177.049 176.870 0.027 0.000 0.935 156 L CA -0.531 54.318 54.840 0.016 0.000 0.873 156 L CB 1.960 44.032 42.059 0.020 0.000 1.397 156 L HN 0.612 nan 8.230 nan 0.000 0.414 157 N N 1.967 120.686 118.700 0.032 0.000 2.721 157 N HA -0.237 4.503 4.740 -0.000 0.000 0.249 157 N C -0.113 175.380 175.510 -0.028 0.000 1.072 157 N CA 1.375 54.434 53.050 0.015 0.000 0.710 157 N CB -0.720 37.789 38.487 0.038 0.000 0.993 157 N HN 0.858 nan 8.380 nan 0.000 0.547 158 D N -3.238 117.147 120.400 -0.025 0.000 3.028 158 D HA -0.211 4.429 4.640 -0.000 0.000 0.207 158 D C -0.585 175.655 176.300 -0.099 0.000 1.100 158 D CA 1.054 55.025 54.000 -0.047 0.000 0.995 158 D CB -0.499 40.269 40.800 -0.054 0.000 1.108 158 D HN 0.520 nan 8.370 nan 0.000 0.421 159 R N 0.402 120.829 120.500 -0.122 0.000 2.604 159 R HA 0.686 5.026 4.340 -0.000 0.000 0.287 159 R C 0.443 176.715 176.300 -0.047 0.000 0.970 159 R CA -0.590 55.392 56.100 -0.197 0.000 0.946 159 R CB 1.360 31.395 30.300 -0.441 0.000 1.127 159 R HN 0.097 nan 8.270 nan 0.000 0.473 160 I N 1.011 121.578 120.570 -0.005 0.000 2.382 160 I HA 0.454 4.624 4.170 -0.000 0.000 0.285 160 I C 0.511 176.743 176.117 0.191 0.000 1.007 160 I CA -0.641 60.697 61.300 0.062 0.000 1.142 160 I CB 1.958 39.949 38.000 -0.015 0.000 1.289 160 I HN 0.580 nan 8.210 nan 0.000 0.453 161 G N 2.997 111.920 108.800 0.205 0.000 2.569 161 G HA2 0.486 4.446 3.960 -0.000 0.000 0.300 161 G HA3 0.486 4.446 3.960 -0.000 0.000 0.300 161 G C -1.284 173.706 174.900 0.149 0.000 1.269 161 G CA -0.519 44.721 45.100 0.233 0.000 0.959 161 G HN 0.440 nan 8.290 nan 0.000 0.478 162 S N -0.717 115.074 115.700 0.152 0.000 2.565 162 S HA 0.446 4.916 4.470 -0.000 0.000 0.274 162 S C 1.411 176.001 174.600 -0.017 0.000 1.309 162 S CA 0.170 58.405 58.200 0.059 0.000 1.043 162 S CB 1.024 64.247 63.200 0.037 0.000 0.939 162 S HN 1.236 nan 8.310 nan 0.000 0.504 163 A N 4.778 127.575 122.820 -0.039 0.000 2.258 163 A HA 0.102 4.422 4.320 -0.000 0.000 0.206 163 A C 1.841 179.343 177.584 -0.138 0.000 1.222 163 A CA 0.384 52.395 52.037 -0.042 0.000 0.822 163 A CB -0.310 18.709 19.000 0.032 0.000 0.804 163 A HN 0.683 nan 8.150 nan 0.000 0.483 164 R N -1.701 118.598 120.500 -0.334 0.000 2.404 164 R HA 0.235 4.575 4.340 -0.000 0.000 0.237 164 R C -0.248 175.619 176.300 -0.723 0.000 0.907 164 R CA 0.521 56.247 56.100 -0.625 0.000 1.063 164 R CB 0.071 29.949 30.300 -0.703 0.000 1.134 164 R HN 0.476 nan 8.270 nan 0.000 0.529 165 F N -0.710 119.184 119.950 -0.094 0.000 2.834 165 F HA 0.359 4.886 4.527 -0.000 0.000 0.332 165 F C 0.698 176.458 175.800 -0.068 0.000 1.056 165 F CA -0.741 57.207 58.000 -0.087 0.000 1.178 165 F CB 0.359 39.312 39.000 -0.078 0.000 1.037 165 F HN -0.268 nan 8.300 nan 0.000 0.580 166 I N 1.051 121.688 120.570 0.111 0.000 2.612 166 I HA 0.450 4.620 4.170 -0.000 0.000 0.295 166 I C 0.589 176.794 176.117 0.148 0.000 1.011 166 I CA -0.233 61.148 61.300 0.135 0.000 1.326 166 I CB 1.021 39.108 38.000 0.146 0.000 1.427 166 I HN 0.177 nan 8.210 nan 0.000 0.537 167 S N 3.917 119.759 115.700 0.236 0.000 2.611 167 S HA 0.333 4.803 4.470 -0.000 0.000 0.270 167 S C -1.019 173.574 174.600 -0.012 0.000 1.131 167 S CA -1.102 57.203 58.200 0.175 0.000 0.826 167 S CB 1.448 64.676 63.200 0.047 0.000 1.095 167 S HN 0.544 nan 8.310 nan 0.000 0.461 168 K N 1.451 121.687 120.400 -0.274 0.000 2.338 168 K HA 0.321 4.641 4.320 -0.000 0.000 0.290 168 K C 1.432 177.860 176.600 -0.287 0.000 1.069 168 K CA 0.518 56.420 56.287 -0.642 0.000 0.941 168 K CB 0.391 32.558 32.500 -0.555 0.000 1.023 168 K HN 0.777 nan 8.250 nan 0.000 0.477 169 T N 0.582 114.992 114.554 -0.240 0.000 3.031 169 T HA 0.009 4.359 4.350 -0.000 0.000 0.254 169 T C 0.672 175.310 174.700 -0.102 0.000 1.060 169 T CA 0.073 62.102 62.100 -0.119 0.000 1.135 169 T CB 0.096 68.925 68.868 -0.066 0.000 0.896 169 T HN 0.413 nan 8.240 nan 0.000 0.472 170 N N 0.043 118.667 118.700 -0.126 0.000 2.319 170 N HA 0.546 5.286 4.740 -0.000 0.000 0.305 170 N C 0.941 176.391 175.510 -0.100 0.000 1.103 170 N CA 0.126 53.124 53.050 -0.086 0.000 0.815 170 N CB 2.141 40.595 38.487 -0.056 0.000 1.288 170 N HN 0.174 nan 8.380 nan 0.000 0.493 171 A N 1.726 124.507 122.820 -0.066 0.000 2.014 171 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 171 A C 1.082 178.644 177.584 -0.037 0.000 1.163 171 A CA 1.304 53.307 52.037 -0.056 0.000 0.652 171 A CB 0.041 19.016 19.000 -0.040 0.000 0.808 171 A HN 0.626 nan 8.150 nan 0.000 0.449 172 S N -1.229 114.457 115.700 -0.025 0.000 2.911 172 S HA 0.108 4.578 4.470 -0.000 0.000 0.261 172 S C 0.322 174.927 174.600 0.009 0.000 1.021 172 S CA 0.176 58.376 58.200 -0.000 0.000 1.222 172 S CB 0.297 63.501 63.200 0.007 0.000 1.171 172 S HN 0.680 nan 8.310 nan 0.000 0.669 173 T N 0.458 115.011 114.554 -0.002 0.000 2.913 173 T HA 0.516 4.866 4.350 -0.000 0.000 0.287 173 T C 1.224 175.942 174.700 0.029 0.000 1.008 173 T CA -0.664 61.443 62.100 0.011 0.000 1.067 173 T CB 0.807 69.679 68.868 0.006 0.000 0.996 173 T HN 0.032 nan 8.240 nan 0.000 0.513 174 L N 0.923 122.170 121.223 0.039 0.000 2.265 174 L HA -0.043 4.297 4.340 -0.000 0.000 0.215 174 L C 1.816 178.734 176.870 0.080 0.000 1.117 174 L CA 1.379 56.254 54.840 0.059 0.000 0.782 174 L CB -0.303 41.783 42.059 0.044 0.000 0.914 174 L HN 0.842 nan 8.230 nan 0.000 0.441 175 D N -2.350 118.089 120.400 0.065 0.000 2.525 175 D HA -0.071 4.569 4.640 -0.000 0.000 0.229 175 D C 1.553 177.908 176.300 0.091 0.000 1.202 175 D CA 0.284 54.336 54.000 0.086 0.000 0.828 175 D CB 0.121 40.957 40.800 0.061 0.000 1.008 175 D HN -0.028 nan 8.370 nan 0.000 0.493 176 T N -0.292 114.290 114.554 0.046 0.000 2.699 176 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 176 T C 0.401 175.046 174.700 -0.091 0.000 1.036 176 T CA 0.718 62.776 62.100 -0.070 0.000 1.147 176 T CB -0.596 68.146 68.868 -0.209 0.000 0.862 176 T HN 0.105 nan 8.240 nan 0.000 0.446 177 F N 2.979 122.978 119.950 0.082 0.000 2.512 177 F HA 0.375 4.902 4.527 -0.000 0.000 0.350 177 F C 0.778 176.676 175.800 0.162 0.000 1.212 177 F CA -0.071 57.989 58.000 0.101 0.000 1.099 177 F CB 0.073 39.136 39.000 0.106 0.000 1.238 177 F HN 0.103 nan 8.300 nan 0.000 0.600 178 K N 1.564 122.092 120.400 0.213 0.000 2.349 178 K HA 0.927 5.247 4.320 -0.000 0.000 0.243 178 K C -0.828 175.754 176.600 -0.029 0.000 1.058 178 K CA -1.335 55.024 56.287 0.120 0.000 0.871 178 K CB 1.950 34.502 32.500 0.087 0.000 1.337 178 K HN 0.274 nan 8.250 nan 0.000 0.469 179 A N 1.359 124.064 122.820 -0.192 0.000 3.307 179 A HA 0.319 4.639 4.320 -0.000 0.000 0.289 179 A C -2.380 175.090 177.584 -0.190 0.000 1.138 179 A CA -1.048 50.888 52.037 -0.169 0.000 0.860 179 A CB 0.147 19.028 19.000 -0.198 0.000 1.318 179 A HN 0.444 nan 8.150 nan 0.000 0.551 180 P HA -0.264 nan 4.420 nan 0.000 0.226 180 P C 0.987 178.222 177.300 -0.108 0.000 1.154 180 P CA 1.816 64.863 63.100 -0.089 0.000 0.918 180 P CB 0.378 32.044 31.700 -0.056 0.000 0.790 181 E N -1.927 118.193 120.200 -0.134 0.000 2.498 181 E HA 0.037 4.387 4.350 -0.000 0.000 0.203 181 E C 0.970 177.433 176.600 -0.229 0.000 1.013 181 E CA 0.391 56.702 56.400 -0.147 0.000 0.927 181 E CB 0.468 30.098 29.700 -0.117 0.000 1.012 181 E HN 0.393 nan 8.360 nan 0.000 0.482 182 E N -0.422 119.588 120.200 -0.317 0.000 2.474 182 E HA 0.245 4.595 4.350 -0.000 0.000 0.215 182 E C 0.848 177.253 176.600 -0.325 0.000 0.867 182 E CA 0.470 56.598 56.400 -0.453 0.000 1.135 182 E CB 1.144 30.256 29.700 -0.981 0.000 1.147 182 E HN 0.191 nan 8.360 nan 0.000 0.534 183 G N 0.302 108.913 108.800 -0.315 0.000 2.525 183 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.248 183 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.248 183 G C -0.785 173.832 174.900 -0.473 0.000 1.238 183 G CA -0.176 44.727 45.100 -0.327 0.000 0.926 183 G HN 0.128 nan 8.290 nan 0.000 0.574 184 Y N -0.720 119.596 120.300 0.028 0.000 2.562 184 Y HA 0.654 5.204 4.550 0.000 0.000 0.343 184 Y C 1.526 177.471 175.900 0.075 0.000 1.025 184 Y CA -0.898 57.236 58.100 0.057 0.000 1.082 184 Y CB 1.719 40.201 38.460 0.037 0.000 1.264 184 Y HN 0.397 nan 8.280 nan 0.000 0.478 185 L N 0.814 122.204 121.223 0.277 0.000 2.068 185 L HA 0.234 4.574 4.340 -0.000 0.000 0.204 185 L C 1.102 178.105 176.870 0.221 0.000 1.076 185 L CA 1.123 56.116 54.840 0.254 0.000 0.753 185 L CB -0.232 42.002 42.059 0.292 0.000 0.910 185 L HN 0.807 nan 8.230 nan 0.000 0.439 186 G N -1.561 107.293 108.800 0.090 0.000 2.782 186 G HA2 0.528 4.488 3.960 -0.000 0.000 0.304 186 G HA3 0.528 4.488 3.960 -0.000 0.000 0.304 186 G C -1.999 172.845 174.900 -0.093 0.000 1.315 186 G CA -0.088 44.956 45.100 -0.094 0.000 0.791 186 G HN -0.186 nan 8.290 nan 0.000 0.519 187 V N -0.805 119.040 119.914 -0.115 0.000 3.159 187 V HA 0.752 4.872 4.120 -0.000 0.000 0.308 187 V C -1.593 174.484 176.094 -0.028 0.000 1.190 187 V CA -1.000 61.246 62.300 -0.091 0.000 1.037 187 V CB 2.129 33.894 31.823 -0.098 0.000 1.060 187 V HN 0.642 nan 8.190 nan 0.000 0.437 188 I N 5.467 126.026 120.570 -0.017 0.000 2.439 188 I HA 0.592 4.762 4.170 -0.000 0.000 0.283 188 I C -0.478 175.671 176.117 0.053 0.000 1.023 188 I CA -0.257 61.068 61.300 0.042 0.000 1.100 188 I CB 0.985 39.002 38.000 0.028 0.000 1.238 188 I HN 0.512 nan 8.210 nan 0.000 0.445 189 I N 2.978 123.620 120.570 0.121 0.000 2.827 189 I HA 0.442 4.612 4.170 -0.000 0.000 0.298 189 I C 0.812 177.008 176.117 0.131 0.000 1.235 189 I CA -0.717 60.629 61.300 0.076 0.000 1.021 189 I CB 2.419 40.410 38.000 -0.015 0.000 1.259 189 I HN 0.731 nan 8.210 nan 0.000 0.427 190 G N 3.042 111.884 108.800 0.070 0.000 2.283 190 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.280 190 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.280 190 G C 0.335 175.284 174.900 0.081 0.000 1.029 190 G CA 0.890 46.032 45.100 0.070 0.000 0.840 190 G HN 0.955 nan 8.290 nan 0.000 0.505 191 D N -1.484 118.967 120.400 0.084 0.000 2.705 191 D HA -0.140 4.500 4.640 -0.000 0.000 0.240 191 D C 0.286 176.638 176.300 0.087 0.000 1.137 191 D CA 2.031 56.095 54.000 0.108 0.000 0.677 191 D CB -0.886 39.969 40.800 0.090 0.000 1.049 191 D HN 0.938 nan 8.370 nan 0.000 0.427 192 K N 0.062 120.515 120.400 0.089 0.000 2.569 192 K HA 0.434 4.754 4.320 -0.000 0.000 0.259 192 K C -0.314 176.277 176.600 -0.016 0.000 0.932 192 K CA -0.732 55.554 56.287 -0.002 0.000 0.833 192 K CB 1.583 34.059 32.500 -0.040 0.000 1.340 192 K HN -0.012 nan 8.250 nan 0.000 0.429 193 I N 2.756 123.241 120.570 -0.141 0.000 2.396 193 I HA 0.280 4.450 4.170 -0.000 0.000 0.292 193 I C -0.933 175.023 176.117 -0.268 0.000 0.999 193 I CA -0.553 60.668 61.300 -0.131 0.000 1.310 193 I CB 0.500 38.436 38.000 -0.107 0.000 1.404 193 I HN 0.464 nan 8.210 nan 0.000 0.496 194 Y N 5.468 125.683 120.300 -0.142 0.000 2.327 194 Y HA 0.410 4.960 4.550 -0.000 0.000 0.325 194 Y C -0.502 175.308 175.900 -0.150 0.000 0.999 194 Y CA -0.618 57.437 58.100 -0.076 0.000 1.195 194 Y CB 1.096 39.530 38.460 -0.044 0.000 1.132 194 Y HN 0.341 nan 8.280 nan 0.000 0.455 195 Y N 1.387 121.772 120.300 0.142 0.000 2.374 195 Y HA 0.351 4.901 4.550 -0.000 0.000 0.322 195 Y C 1.050 177.015 175.900 0.107 0.000 1.275 195 Y CA -0.074 58.090 58.100 0.106 0.000 1.307 195 Y CB 1.548 40.048 38.460 0.066 0.000 1.282 195 Y HN 0.639 nan 8.280 nan 0.000 0.509 196 Q N -0.673 119.302 119.800 0.292 0.000 2.353 196 Q HA 0.149 4.489 4.340 -0.000 0.000 0.226 196 Q C -0.508 175.582 176.000 0.151 0.000 0.741 196 Q CA 0.412 56.325 55.803 0.182 0.000 0.934 196 Q CB 1.365 30.186 28.738 0.138 0.000 1.292 196 Q HN 0.817 nan 8.270 nan 0.000 0.481 197 T N -1.184 113.473 114.554 0.172 0.000 2.804 197 T HA 0.724 5.074 4.350 -0.000 0.000 0.290 197 T C -0.917 173.860 174.700 0.129 0.000 1.099 197 T CA -0.931 61.245 62.100 0.125 0.000 1.011 197 T CB 2.330 71.258 68.868 0.100 0.000 1.291 197 T HN -0.055 nan 8.240 nan 0.000 0.523 198 R N -0.056 120.504 120.500 0.101 0.000 2.621 198 R HA 0.542 4.882 4.340 -0.000 0.000 0.284 198 R C -1.293 175.077 176.300 0.117 0.000 0.998 198 R CA -1.008 55.146 56.100 0.089 0.000 0.895 198 R CB 2.059 32.392 30.300 0.054 0.000 1.195 198 R HN 0.601 nan 8.270 nan 0.000 0.450 199 L N 2.234 123.527 121.223 0.116 0.000 2.499 199 L HA 0.056 4.396 4.340 -0.000 0.000 0.273 199 L C 0.022 176.972 176.870 0.134 0.000 1.195 199 L CA 0.875 55.804 54.840 0.149 0.000 0.882 199 L CB 0.304 42.371 42.059 0.012 0.000 1.133 199 L HN 0.553 nan 8.230 nan 0.000 0.483 200 D N 4.621 125.116 120.400 0.160 0.000 3.163 200 D HA 0.238 4.878 4.640 -0.000 0.000 0.284 200 D C -0.509 175.848 176.300 0.095 0.000 1.368 200 D CA -0.008 54.059 54.000 0.112 0.000 0.895 200 D CB 0.090 40.949 40.800 0.098 0.000 1.061 200 D HN 0.432 nan 8.370 nan 0.000 0.496 201 K N -0.766 119.684 120.400 0.083 0.000 2.283 201 K HA 0.433 4.753 4.320 -0.000 0.000 0.257 201 K C -0.601 175.985 176.600 -0.024 0.000 1.066 201 K CA -0.913 55.386 56.287 0.021 0.000 0.891 201 K CB 1.369 33.882 32.500 0.022 0.000 1.438 201 K HN -0.200 nan 8.250 nan 0.000 0.464 202 V N 2.803 122.578 119.914 -0.231 0.000 2.607 202 V HA 0.329 4.449 4.120 -0.000 0.000 0.289 202 V C 0.085 176.049 176.094 -0.216 0.000 1.053 202 V CA -0.069 61.990 62.300 -0.402 0.000 0.996 202 V CB 0.714 31.991 31.823 -0.911 0.000 0.995 202 V HN 0.831 nan 8.190 nan 0.000 0.476 203 H N 1.532 120.503 119.070 -0.164 0.000 3.003 203 H HA 0.320 4.876 4.556 -0.000 0.000 0.327 203 H C 0.454 175.776 175.328 -0.010 0.000 1.353 203 H CA -0.033 55.991 56.048 -0.041 0.000 1.142 203 H CB 1.225 30.973 29.762 -0.024 0.000 1.864 203 H HN 0.734 nan 8.280 nan 0.000 0.529 204 T N -0.497 114.149 114.554 0.154 0.000 13.218 204 T HA -0.435 3.915 4.350 -0.000 0.000 0.419 204 T C 1.669 176.371 174.700 0.002 0.000 1.441 204 T CA 4.529 66.684 62.100 0.092 0.000 2.361 204 T CB -2.603 66.370 68.868 0.175 0.000 2.810 204 T HN 1.178 nan 8.240 nan 0.000 0.629 205 T N -0.247 114.264 114.554 -0.072 0.000 3.035 205 T HA 0.226 4.576 4.350 -0.000 0.000 0.259 205 T C 1.878 176.518 174.700 -0.101 0.000 1.078 205 T CA 0.862 62.918 62.100 -0.073 0.000 1.132 205 T CB -0.208 68.617 68.868 -0.071 0.000 0.900 205 T HN 0.716 nan 8.240 nan 0.000 0.480 206 R N 1.510 121.908 120.500 -0.170 0.000 2.335 206 R HA 0.323 4.663 4.340 -0.000 0.000 0.223 206 R C 0.617 176.842 176.300 -0.126 0.000 0.940 206 R CA -0.175 55.827 56.100 -0.163 0.000 1.086 206 R CB 0.077 30.243 30.300 -0.223 0.000 1.073 206 R HN 0.303 nan 8.270 nan 0.000 0.504 207 S N 0.036 115.708 115.700 -0.047 0.000 2.586 207 S HA 0.135 4.605 4.470 -0.000 0.000 0.274 207 S C 0.257 174.835 174.600 -0.037 0.000 1.281 207 S CA -0.565 57.688 58.200 0.089 0.000 1.035 207 S CB 1.740 65.088 63.200 0.246 0.000 0.962 207 S HN 0.050 nan 8.310 nan 0.000 0.512 208 V N 6.257 126.033 119.914 -0.230 0.000 2.908 208 V HA 0.513 4.633 4.120 -0.000 0.000 0.369 208 V C -1.736 173.871 176.094 -0.812 0.000 1.259 208 V CA -0.210 61.798 62.300 -0.487 0.000 1.406 208 V CB -1.481 30.009 31.823 -0.555 0.000 1.475 208 V HN 0.723 nan 8.190 nan 0.000 0.587 209 F N 0.881 120.804 119.950 -0.045 0.000 2.607 209 F HA 0.587 5.114 4.527 -0.000 0.000 0.322 209 F C -0.437 175.321 175.800 -0.070 0.000 1.176 209 F CA -1.080 56.872 58.000 -0.079 0.000 0.977 209 F CB 1.872 40.778 39.000 -0.157 0.000 1.242 209 F HN 0.054 nan 8.300 nan 0.000 0.465 210 D N 2.742 123.215 120.400 0.121 0.000 2.686 210 D HA 0.346 4.986 4.640 -0.000 0.000 0.249 210 D C 0.042 176.375 176.300 0.055 0.000 1.260 210 D CA -0.174 53.863 54.000 0.062 0.000 0.910 210 D CB 2.572 43.394 40.800 0.036 0.000 1.323 210 D HN 0.323 nan 8.370 nan 0.000 0.561 211 V N 2.962 122.903 119.914 0.044 0.000 3.235 211 V HA -0.099 4.021 4.120 -0.000 0.000 0.259 211 V C 2.345 178.477 176.094 0.062 0.000 1.133 211 V CA 1.057 63.393 62.300 0.061 0.000 1.128 211 V CB -0.339 31.538 31.823 0.090 0.000 0.757 211 V HN 0.647 nan 8.190 nan 0.000 0.469 212 T N 1.919 116.504 114.554 0.052 0.000 2.634 212 T HA -0.326 4.024 4.350 -0.000 0.000 0.256 212 T C 1.147 175.873 174.700 0.042 0.000 1.131 212 T CA 2.646 64.772 62.100 0.044 0.000 1.149 212 T CB -0.444 68.443 68.868 0.033 0.000 0.849 212 T HN 0.618 nan 8.240 nan 0.000 0.457 213 N N 0.742 119.466 118.700 0.039 0.000 2.376 213 N HA 0.332 5.072 4.740 -0.000 0.000 0.249 213 N C -1.079 174.455 175.510 0.040 0.000 1.140 213 N CA -0.092 52.979 53.050 0.035 0.000 0.870 213 N CB 0.670 39.174 38.487 0.029 0.000 1.124 213 N HN 0.197 nan 8.380 nan 0.000 0.505 214 V N 0.217 120.161 119.914 0.050 0.000 2.483 214 V HA 0.247 4.367 4.120 -0.000 0.000 0.295 214 V C 0.265 176.391 176.094 0.053 0.000 1.035 214 V CA -0.467 61.866 62.300 0.055 0.000 0.896 214 V CB 2.142 34.007 31.823 0.071 0.000 0.986 214 V HN 0.200 nan 8.190 nan 0.000 0.447 215 D N 2.089 122.516 120.400 0.046 0.000 2.514 215 D HA 0.197 4.837 4.640 -0.000 0.000 0.249 215 D C 0.275 176.599 176.300 0.039 0.000 1.036 215 D CA 0.505 54.529 54.000 0.039 0.000 0.911 215 D CB 1.015 41.833 40.800 0.030 0.000 1.145 215 D HN 0.476 nan 8.370 nan 0.000 0.495 216 K N 0.557 120.982 120.400 0.041 0.000 2.426 216 K HA 0.569 4.889 4.320 -0.000 0.000 0.251 216 K C -0.691 175.939 176.600 0.049 0.000 0.941 216 K CA -0.541 55.770 56.287 0.040 0.000 0.808 216 K CB 3.038 35.558 32.500 0.032 0.000 1.265 216 K HN -0.165 nan 8.250 nan 0.000 0.432 217 L N 1.833 123.087 121.223 0.053 0.000 2.331 217 L HA 0.575 4.915 4.340 -0.000 0.000 0.268 217 L C -2.059 174.840 176.870 0.049 0.000 1.015 217 L CA -2.210 52.667 54.840 0.061 0.000 0.807 217 L CB 1.013 43.123 42.059 0.085 0.000 1.293 217 L HN 0.396 nan 8.230 nan 0.000 0.451 218 P HA 0.252 nan 4.420 nan 0.000 0.272 218 P C -1.293 176.034 177.300 0.045 0.000 1.240 218 P CA -0.413 62.713 63.100 0.043 0.000 0.791 218 P CB 0.619 32.343 31.700 0.040 0.000 0.978 219 A N 0.963 123.809 122.820 0.043 0.000 2.292 219 A HA 0.612 4.932 4.320 -0.000 0.000 0.319 219 A C -0.830 176.781 177.584 0.046 0.000 1.206 219 A CA -0.412 51.651 52.037 0.043 0.000 0.835 219 A CB 0.437 19.463 19.000 0.044 0.000 1.164 219 A HN 0.315 nan 8.150 nan 0.000 0.505 220 V N 3.010 122.952 119.914 0.047 0.000 2.760 220 V HA 0.446 4.566 4.120 -0.000 0.000 0.309 220 V C -1.056 175.066 176.094 0.047 0.000 1.077 220 V CA -0.859 61.472 62.300 0.052 0.000 0.910 220 V CB 2.097 33.959 31.823 0.066 0.000 1.008 220 V HN 0.950 nan 8.190 nan 0.000 0.424 221 D N 2.695 123.122 120.400 0.045 0.000 2.414 221 D HA 0.690 5.330 4.640 -0.000 0.000 0.241 221 D C -0.732 175.598 176.300 0.050 0.000 1.008 221 D CA -0.323 53.697 54.000 0.034 0.000 1.001 221 D CB 2.719 43.524 40.800 0.009 0.000 1.277 221 D HN 0.362 nan 8.370 nan 0.000 0.538 222 I N 1.309 121.907 120.570 0.047 0.000 2.466 222 I HA 0.337 4.507 4.170 -0.000 0.000 0.289 222 I C -0.539 175.622 176.117 0.073 0.000 1.026 222 I CA -0.764 60.580 61.300 0.075 0.000 1.078 222 I CB 1.786 39.838 38.000 0.086 0.000 1.249 222 I HN 0.025 nan 8.210 nan 0.000 0.429 223 I N 5.513 126.142 120.570 0.098 0.000 2.441 223 I HA 0.325 4.495 4.170 -0.000 0.000 0.295 223 I C -0.400 175.874 176.117 0.262 0.000 0.994 223 I CA -0.708 60.641 61.300 0.081 0.000 1.144 223 I CB 1.704 39.609 38.000 -0.158 0.000 1.314 223 I HN 0.479 nan 8.210 nan 0.000 0.445 224 Y N 3.360 123.752 120.300 0.153 0.000 2.298 224 Y HA 0.573 5.123 4.550 -0.000 0.000 0.329 224 Y C 0.806 176.907 175.900 0.335 0.000 1.293 224 Y CA 0.055 58.288 58.100 0.222 0.000 1.388 224 Y CB 1.635 40.227 38.460 0.220 0.000 1.309 224 Y HN 0.608 nan 8.280 nan 0.000 0.544 225 G N 3.029 111.911 108.800 0.137 0.000 2.644 225 G HA2 0.518 4.478 3.960 -0.000 0.000 0.300 225 G HA3 0.518 4.478 3.960 -0.000 0.000 0.300 225 G C -2.100 172.960 174.900 0.267 0.000 1.395 225 G CA -0.436 44.789 45.100 0.208 0.000 0.964 225 G HN 0.627 nan 8.290 nan 0.000 0.511 226 Y N -0.933 119.462 120.300 0.158 0.000 2.728 226 Y HA 0.641 5.191 4.550 0.000 0.000 0.330 226 Y C 0.021 175.973 175.900 0.087 0.000 1.234 226 Y CA -1.655 56.525 58.100 0.132 0.000 1.070 226 Y CB 0.617 39.182 38.460 0.176 0.000 1.300 226 Y HN 0.459 nan 8.280 nan 0.000 0.467 227 Q N 1.038 120.990 119.800 0.254 0.000 2.432 227 Q HA 0.101 4.441 4.340 -0.000 0.000 0.264 227 Q C -0.727 175.344 176.000 0.117 0.000 1.035 227 Q CA 0.627 56.508 55.803 0.130 0.000 0.908 227 Q CB 0.105 28.921 28.738 0.129 0.000 1.280 227 Q HN 0.714 nan 8.270 nan 0.000 0.455 228 D N 1.908 122.328 120.400 0.034 0.000 2.697 228 D HA -0.148 4.492 4.640 -0.000 0.000 0.235 228 D C -0.828 175.428 176.300 -0.074 0.000 1.167 228 D CA 1.009 55.020 54.000 0.019 0.000 0.656 228 D CB -1.036 39.817 40.800 0.088 0.000 1.025 228 D HN 0.600 nan 8.370 nan 0.000 0.419 229 D N 0.053 120.289 120.400 -0.273 0.000 2.277 229 D HA 0.265 4.905 4.640 -0.000 0.000 0.249 229 D C -2.232 173.883 176.300 -0.309 0.000 1.134 229 D CA -1.446 52.227 54.000 -0.544 0.000 0.863 229 D CB 1.173 41.542 40.800 -0.719 0.000 1.143 229 D HN 0.050 nan 8.370 nan 0.000 0.458 230 P HA 0.043 nan 4.420 nan 0.000 0.271 230 P C 0.187 177.289 177.300 -0.329 0.000 1.218 230 P CA -0.100 62.723 63.100 -0.461 0.000 0.780 230 P CB 1.446 32.476 31.700 -1.116 0.000 0.901 231 E N 2.103 122.199 120.200 -0.172 0.000 2.400 231 E HA -0.094 4.256 4.350 -0.000 0.000 0.195 231 E C 0.867 177.527 176.600 0.100 0.000 1.012 231 E CA 0.144 56.568 56.400 0.039 0.000 0.875 231 E CB -0.180 29.540 29.700 0.032 0.000 0.859 231 E HN 0.532 nan 8.360 nan 0.000 0.498 232 Y N -1.276 119.073 120.300 0.083 0.000 2.519 232 Y HA 0.203 4.753 4.550 -0.000 0.000 0.311 232 Y C 1.414 177.338 175.900 0.040 0.000 1.207 232 Y CA 0.002 58.139 58.100 0.062 0.000 1.289 232 Y CB -0.248 38.238 38.460 0.043 0.000 1.059 232 Y HN 0.026 nan 8.280 nan 0.000 0.507 233 M N -1.216 118.358 119.600 -0.044 0.000 2.534 233 M HA 0.167 4.647 4.480 -0.000 0.000 0.263 233 M C 0.828 177.008 176.300 -0.201 0.000 1.152 233 M CA 0.973 56.189 55.300 -0.139 0.000 1.145 233 M CB -0.320 32.065 32.600 -0.358 0.000 1.333 233 M HN 0.311 nan 8.290 nan 0.000 0.477 234 Y N -0.055 120.237 120.300 -0.015 0.000 2.314 234 Y HA -0.066 4.484 4.550 0.000 0.000 0.294 234 Y C 2.078 177.995 175.900 0.028 0.000 1.119 234 Y CA 1.122 59.215 58.100 -0.011 0.000 1.179 234 Y CB -0.535 37.895 38.460 -0.051 0.000 1.025 234 Y HN 0.209 nan 8.280 nan 0.000 0.541 235 D N 0.378 120.899 120.400 0.202 0.000 2.116 235 D HA -0.259 4.381 4.640 -0.000 0.000 0.193 235 D C 2.291 178.681 176.300 0.150 0.000 0.998 235 D CA 1.592 55.684 54.000 0.154 0.000 0.836 235 D CB -0.392 40.498 40.800 0.150 0.000 0.951 235 D HN 0.373 nan 8.370 nan 0.000 0.449 236 A N 1.044 123.950 122.820 0.145 0.000 1.927 236 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 236 A C 2.532 180.221 177.584 0.174 0.000 1.185 236 A CA 2.264 54.392 52.037 0.150 0.000 0.639 236 A CB -0.590 18.453 19.000 0.072 0.000 0.820 236 A HN 0.184 nan 8.150 nan 0.000 0.451 237 S N -0.296 115.462 115.700 0.097 0.000 2.345 237 S HA -0.050 4.420 4.470 -0.000 0.000 0.219 237 S C 1.859 176.547 174.600 0.147 0.000 1.031 237 S CA 1.101 59.355 58.200 0.091 0.000 0.984 237 S CB -0.402 62.828 63.200 0.050 0.000 0.874 237 S HN 0.487 nan 8.310 nan 0.000 0.451 238 I N 2.055 122.702 120.570 0.130 0.000 2.074 238 I HA -0.260 3.910 4.170 -0.000 0.000 0.238 238 I C 2.419 178.598 176.117 0.104 0.000 1.037 238 I CA 1.633 62.995 61.300 0.103 0.000 1.301 238 I CB -1.192 36.861 38.000 0.088 0.000 1.016 238 I HN 0.274 nan 8.210 nan 0.000 0.400 239 K N 0.278 120.748 120.400 0.118 0.000 2.444 239 K HA -0.224 4.096 4.320 -0.000 0.000 0.200 239 K C 1.669 178.235 176.600 -0.057 0.000 1.045 239 K CA 1.633 57.947 56.287 0.046 0.000 0.934 239 K CB -0.226 32.309 32.500 0.057 0.000 0.756 239 K HN 0.507 nan 8.250 nan 0.000 0.477 240 H N -2.890 116.196 119.070 0.026 0.000 2.855 240 H HA 0.313 4.869 4.556 -0.000 0.000 0.259 240 H C 0.991 176.332 175.328 0.022 0.000 0.972 240 H CA 0.620 56.682 56.048 0.022 0.000 1.213 240 H CB 1.403 31.178 29.762 0.022 0.000 1.451 240 H HN 0.266 nan 8.280 nan 0.000 0.484 241 G N 0.762 109.637 108.800 0.125 0.000 2.148 241 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.203 241 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.203 241 G C 0.275 175.219 174.900 0.073 0.000 0.993 241 G CA 0.053 45.200 45.100 0.078 0.000 0.661 241 G HN 0.514 nan 8.290 nan 0.000 0.518 242 V N -1.222 118.741 119.914 0.082 0.000 2.763 242 V HA 0.498 4.618 4.120 -0.000 0.000 0.306 242 V C 1.145 177.272 176.094 0.053 0.000 1.059 242 V CA 0.933 63.270 62.300 0.062 0.000 1.138 242 V CB 1.055 32.912 31.823 0.056 0.000 0.940 242 V HN 0.302 nan 8.190 nan 0.000 0.489 243 K N 3.551 123.978 120.400 0.045 0.000 2.387 243 K HA 0.455 4.775 4.320 -0.000 0.000 0.198 243 K C 0.571 177.193 176.600 0.036 0.000 1.022 243 K CA 0.575 56.884 56.287 0.038 0.000 1.128 243 K CB 0.740 33.259 32.500 0.032 0.000 0.853 243 K HN 1.033 nan 8.250 nan 0.000 0.523 244 G N 0.972 109.798 108.800 0.044 0.000 2.732 244 G HA2 0.577 4.537 3.960 -0.000 0.000 0.296 244 G HA3 0.577 4.537 3.960 -0.000 0.000 0.296 244 G C -1.550 173.384 174.900 0.056 0.000 1.448 244 G CA -0.636 44.492 45.100 0.045 0.000 0.911 244 G HN 0.014 nan 8.290 nan 0.000 0.528 245 I N 0.987 121.593 120.570 0.060 0.000 2.569 245 I HA 0.400 4.570 4.170 -0.000 0.000 0.290 245 I C -0.382 175.787 176.117 0.087 0.000 1.088 245 I CA -1.112 60.234 61.300 0.077 0.000 1.047 245 I CB 2.474 40.534 38.000 0.100 0.000 1.237 245 I HN 0.219 nan 8.210 nan 0.000 0.421 246 V N 5.694 125.668 119.914 0.100 0.000 2.612 246 V HA 0.306 4.426 4.120 -0.000 0.000 0.301 246 V C -0.972 175.231 176.094 0.181 0.000 1.046 246 V CA -0.560 61.807 62.300 0.112 0.000 0.946 246 V CB 1.843 33.727 31.823 0.102 0.000 1.003 246 V HN 0.588 nan 8.190 nan 0.000 0.459 247 Y N 2.911 123.217 120.300 0.010 0.000 2.326 247 Y HA 0.646 5.196 4.550 -0.000 0.000 0.331 247 Y C 0.292 176.171 175.900 -0.036 0.000 0.962 247 Y CA -1.083 57.022 58.100 0.008 0.000 1.167 247 Y CB 1.252 39.727 38.460 0.024 0.000 1.148 247 Y HN 0.662 nan 8.280 nan 0.000 0.463 248 A N 5.607 128.279 122.820 -0.246 0.000 3.056 248 A HA 0.433 4.753 4.320 -0.000 0.000 0.274 248 A C 0.647 177.713 177.584 -0.863 0.000 1.661 248 A CA 0.152 51.916 52.037 -0.454 0.000 1.363 248 A CB -0.986 17.828 19.000 -0.310 0.000 1.139 248 A HN 0.943 nan 8.150 nan 0.000 0.598 249 G N 0.938 108.962 108.800 -1.294 0.000 2.606 249 G HA2 0.443 4.403 3.960 -0.000 0.000 0.252 249 G HA3 0.443 4.403 3.960 -0.000 0.000 0.252 249 G C 0.245 174.832 174.900 -0.522 0.000 1.206 249 G CA -0.684 43.654 45.100 -1.271 0.000 0.861 249 G HN 0.621 nan 8.290 nan 0.000 0.561 250 M N 1.287 120.722 119.600 -0.275 0.000 2.238 250 M HA 0.372 4.852 4.480 -0.000 0.000 0.347 250 M C 1.344 177.575 176.300 -0.115 0.000 1.173 250 M CA 1.173 56.388 55.300 -0.142 0.000 1.147 250 M CB 0.433 33.011 32.600 -0.036 0.000 1.547 250 M HN 1.086 nan 8.290 nan 0.000 0.455 251 G N 1.840 110.587 108.800 -0.089 0.000 2.582 251 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.288 251 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.288 251 G C 0.009 174.858 174.900 -0.085 0.000 1.247 251 G CA -0.063 44.998 45.100 -0.065 0.000 0.972 251 G HN 1.188 nan 8.290 nan 0.000 0.557 252 A N 0.682 123.467 122.820 -0.059 0.000 3.063 252 A HA 0.652 4.972 4.320 -0.000 0.000 0.263 252 A C 1.821 179.362 177.584 -0.071 0.000 1.736 252 A CA 1.353 53.354 52.037 -0.059 0.000 1.408 252 A CB -1.243 17.738 19.000 -0.031 0.000 1.108 252 A HN 2.807 nan 8.150 nan 0.000 0.621 253 G N 0.944 109.664 108.800 -0.134 0.000 2.295 253 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.287 253 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.287 253 G C 0.339 175.229 174.900 -0.018 0.000 1.055 253 G CA 0.430 45.434 45.100 -0.161 0.000 0.922 253 G HN 0.779 nan 8.290 nan 0.000 0.503 254 S N -1.618 114.078 115.700 -0.008 0.000 2.593 254 S HA 0.591 5.061 4.470 -0.000 0.000 0.269 254 S C 0.645 175.353 174.600 0.180 0.000 1.334 254 S CA -0.233 58.005 58.200 0.062 0.000 1.015 254 S CB 1.984 65.199 63.200 0.025 0.000 0.912 254 S HN 0.688 nan 8.310 nan 0.000 0.541 255 V N 2.029 122.012 119.914 0.114 0.000 2.769 255 V HA 0.571 4.691 4.120 -0.000 0.000 0.312 255 V C 0.124 176.223 176.094 0.008 0.000 1.061 255 V CA -0.805 61.538 62.300 0.072 0.000 0.931 255 V CB 2.066 33.883 31.823 -0.009 0.000 1.010 255 V HN 1.000 nan 8.190 nan 0.000 0.433 256 S N 2.446 118.130 115.700 -0.027 0.000 2.690 256 S HA 0.411 4.881 4.470 -0.000 0.000 0.291 256 S C 0.943 175.502 174.600 -0.069 0.000 1.138 256 S CA -0.574 57.602 58.200 -0.041 0.000 1.013 256 S CB 1.512 64.683 63.200 -0.048 0.000 1.053 256 S HN 0.737 nan 8.310 nan 0.000 0.539 257 K N 0.713 121.080 120.400 -0.055 0.000 2.127 257 K HA -0.212 4.107 4.320 -0.000 0.000 0.208 257 K C 2.090 178.640 176.600 -0.084 0.000 1.047 257 K CA 1.616 57.867 56.287 -0.060 0.000 0.927 257 K CB -0.140 32.335 32.500 -0.042 0.000 0.716 257 K HN 0.663 nan 8.250 nan 0.000 0.450 258 R N -1.167 119.279 120.500 -0.090 0.000 2.066 258 R HA 0.007 4.347 4.340 -0.000 0.000 0.224 258 R C 2.526 178.723 176.300 -0.172 0.000 1.122 258 R CA 1.096 57.132 56.100 -0.106 0.000 0.974 258 R CB -0.430 29.818 30.300 -0.087 0.000 0.871 258 R HN 0.273 nan 8.270 nan 0.000 0.435 259 G N 0.792 109.479 108.800 -0.188 0.000 2.509 259 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 259 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 259 G C 0.826 175.451 174.900 -0.458 0.000 1.124 259 G CA 0.932 45.831 45.100 -0.334 0.000 0.776 259 G HN 0.327 nan 8.290 nan 0.000 0.547 260 D N 0.634 120.862 120.400 -0.286 0.000 2.085 260 D HA 0.081 4.721 4.640 -0.000 0.000 0.199 260 D C 2.677 178.822 176.300 -0.258 0.000 0.981 260 D CA 1.267 55.123 54.000 -0.239 0.000 0.834 260 D CB -0.257 40.456 40.800 -0.145 0.000 0.992 260 D HN 0.142 nan 8.370 nan 0.000 0.457 261 A N -0.114 122.578 122.820 -0.213 0.000 2.070 261 A HA 0.038 4.358 4.320 -0.000 0.000 0.220 261 A C 2.235 179.668 177.584 -0.253 0.000 1.159 261 A CA 1.769 53.697 52.037 -0.181 0.000 0.656 261 A CB -1.137 17.790 19.000 -0.122 0.000 0.800 261 A HN 0.401 nan 8.150 nan 0.000 0.453 262 G N -0.402 108.143 108.800 -0.424 0.000 2.421 262 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.217 262 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.217 262 G C 1.465 175.918 174.900 -0.745 0.000 1.143 262 G CA 0.952 45.650 45.100 -0.669 0.000 0.784 262 G HN 0.478 nan 8.290 nan 0.000 0.541 263 I N -0.222 119.956 120.570 -0.654 0.000 2.400 263 I HA -0.015 4.155 4.170 -0.000 0.000 0.248 263 I C 2.952 178.938 176.117 -0.218 0.000 1.109 263 I CA 0.332 61.386 61.300 -0.411 0.000 1.425 263 I CB -0.111 37.682 38.000 -0.346 0.000 1.094 263 I HN 0.048 nan 8.210 nan 0.000 0.425 264 R N 1.070 121.454 120.500 -0.193 0.000 2.103 264 R HA -0.203 4.137 4.340 -0.000 0.000 0.242 264 R C 2.254 178.497 176.300 -0.095 0.000 1.142 264 R CA 1.423 57.451 56.100 -0.121 0.000 0.960 264 R CB -0.314 29.922 30.300 -0.108 0.000 0.858 264 R HN 0.337 nan 8.270 nan 0.000 0.439 265 K N 0.202 120.537 120.400 -0.108 0.000 2.032 265 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 265 K C 2.200 178.774 176.600 -0.042 0.000 1.048 265 K CA 1.534 57.782 56.287 -0.065 0.000 0.927 265 K CB -0.195 32.270 32.500 -0.059 0.000 0.712 265 K HN 0.189 nan 8.250 nan 0.000 0.441 266 A N 1.587 124.376 122.820 -0.051 0.000 1.930 266 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 266 A C 1.836 179.409 177.584 -0.018 0.000 1.175 266 A CA 1.216 53.246 52.037 -0.012 0.000 0.627 266 A CB -0.245 18.762 19.000 0.012 0.000 0.815 266 A HN 0.269 nan 8.150 nan 0.000 0.443 267 E N 0.246 120.422 120.200 -0.039 0.000 2.268 267 E HA -0.115 4.235 4.350 -0.000 0.000 0.195 267 E C 2.107 178.692 176.600 -0.024 0.000 0.995 267 E CA 1.176 57.556 56.400 -0.032 0.000 0.836 267 E CB -0.102 29.570 29.700 -0.045 0.000 0.763 267 E HN 0.783 nan 8.360 nan 0.000 0.491 268 S N 0.268 115.953 115.700 -0.025 0.000 2.501 268 S HA 0.056 4.526 4.470 -0.000 0.000 0.220 268 S C 1.586 176.180 174.600 -0.009 0.000 0.997 268 S CA 0.166 58.356 58.200 -0.018 0.000 0.919 268 S CB 0.216 63.403 63.200 -0.021 0.000 0.778 268 S HN -0.032 nan 8.310 nan 0.000 0.523 269 K N 1.082 121.479 120.400 -0.005 0.000 2.404 269 K HA 0.278 4.598 4.320 -0.000 0.000 0.194 269 K C 1.186 177.789 176.600 0.006 0.000 1.023 269 K CA 0.596 56.885 56.287 0.003 0.000 1.094 269 K CB -0.052 32.454 32.500 0.010 0.000 0.841 269 K HN 0.605 nan 8.250 nan 0.000 0.523 270 G N 1.739 110.540 108.800 0.002 0.000 2.130 270 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 270 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 270 G C -0.017 174.887 174.900 0.007 0.000 0.999 270 G CA -0.316 44.786 45.100 0.004 0.000 0.686 270 G HN 0.253 nan 8.290 nan 0.000 0.515 271 I N 1.030 121.605 120.570 0.008 0.000 2.359 271 I HA 0.408 4.578 4.170 -0.000 0.000 0.294 271 I C 0.749 176.869 176.117 0.006 0.000 0.987 271 I CA -1.243 60.066 61.300 0.015 0.000 1.225 271 I CB 1.836 39.853 38.000 0.028 0.000 1.366 271 I HN -0.106 nan 8.210 nan 0.000 0.466 272 V N 7.170 127.088 119.914 0.005 0.000 2.530 272 V HA 0.258 4.378 4.120 -0.000 0.000 0.282 272 V C 0.167 176.257 176.094 -0.008 0.000 1.048 272 V CA -0.421 61.874 62.300 -0.008 0.000 0.997 272 V CB 1.254 33.072 31.823 -0.009 0.000 0.987 272 V HN 0.408 nan 8.190 nan 0.000 0.477 273 V N 5.215 125.113 119.914 -0.027 0.000 2.656 273 V HA 0.549 4.669 4.120 -0.000 0.000 0.307 273 V C -0.344 175.708 176.094 -0.070 0.000 1.051 273 V CA -0.581 61.707 62.300 -0.020 0.000 0.893 273 V CB 2.226 34.046 31.823 -0.005 0.000 0.999 273 V HN 0.655 nan 8.190 nan 0.000 0.426 274 V N 4.167 124.034 119.914 -0.078 0.000 2.495 274 V HA 0.548 4.668 4.120 -0.000 0.000 0.298 274 V C -0.061 176.003 176.094 -0.050 0.000 1.031 274 V CA -0.949 61.242 62.300 -0.182 0.000 0.871 274 V CB 1.773 33.354 31.823 -0.404 0.000 0.988 274 V HN 0.784 nan 8.190 nan 0.000 0.432 275 R N 2.400 122.872 120.500 -0.046 0.000 2.205 275 R HA 0.539 4.879 4.340 -0.000 0.000 0.342 275 R C 0.139 176.398 176.300 -0.068 0.000 1.058 275 R CA 0.006 56.125 56.100 0.031 0.000 0.904 275 R CB 1.431 31.774 30.300 0.072 0.000 1.089 275 R HN 0.810 nan 8.270 nan 0.000 0.471 276 S N 1.300 116.935 115.700 -0.108 0.000 2.713 276 S HA 0.487 4.957 4.470 -0.000 0.000 0.296 276 S C -0.417 174.057 174.600 -0.210 0.000 1.114 276 S CA -0.512 57.619 58.200 -0.116 0.000 0.997 276 S CB 1.612 64.775 63.200 -0.062 0.000 1.249 276 S HN 0.445 nan 8.310 nan 0.000 0.534 277 S N -0.990 114.606 115.700 -0.172 0.000 2.542 277 S HA 0.439 4.909 4.470 -0.000 0.000 0.293 277 S C 0.628 175.108 174.600 -0.199 0.000 1.089 277 S CA -0.737 57.340 58.200 -0.204 0.000 0.961 277 S CB 1.292 64.416 63.200 -0.127 0.000 1.062 277 S HN 0.777 nan 8.310 nan 0.000 0.483 278 R N 1.640 121.985 120.500 -0.258 0.000 2.200 278 R HA 0.026 4.366 4.340 -0.000 0.000 0.208 278 R C 1.735 177.973 176.300 -0.102 0.000 1.033 278 R CA 1.573 57.529 56.100 -0.241 0.000 1.000 278 R CB -1.348 28.692 30.300 -0.432 0.000 0.906 278 R HN 0.697 nan 8.270 nan 0.000 0.462 279 T N -2.305 112.195 114.554 -0.090 0.000 2.803 279 T HA -0.019 4.331 4.350 -0.000 0.000 0.269 279 T C 1.705 176.387 174.700 -0.030 0.000 1.052 279 T CA 1.493 63.565 62.100 -0.046 0.000 1.136 279 T CB -0.426 68.416 68.868 -0.045 0.000 0.864 279 T HN 0.585 nan 8.240 nan 0.000 0.467 280 G N -0.365 108.412 108.800 -0.037 0.000 2.176 280 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.232 280 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.232 280 G C 0.143 175.031 174.900 -0.020 0.000 0.986 280 G CA 0.327 45.413 45.100 -0.024 0.000 0.643 280 G HN 1.273 nan 8.290 nan 0.000 0.522 281 S N -0.951 114.735 115.700 -0.023 0.000 2.548 281 S HA 0.799 5.269 4.470 -0.000 0.000 0.278 281 S C 0.021 174.610 174.600 -0.018 0.000 1.150 281 S CA 1.215 59.404 58.200 -0.019 0.000 0.907 281 S CB 1.137 64.323 63.200 -0.023 0.000 1.108 281 S HN 2.432 nan 8.310 nan 0.000 0.459 282 G N 2.312 111.106 108.800 -0.010 0.000 2.462 282 G HA2 0.135 4.095 3.960 -0.000 0.000 0.685 282 G HA3 0.135 4.095 3.960 -0.000 0.000 0.685 282 G C -1.141 173.763 174.900 0.006 0.000 1.295 282 G CA -0.391 44.705 45.100 -0.006 0.000 0.941 282 G HN 1.577 nan 8.290 nan 0.000 0.554 283 I N -1.433 119.144 120.570 0.011 0.000 2.353 283 I HA 0.751 4.921 4.170 -0.000 0.000 0.293 283 I C 0.135 176.259 176.117 0.012 0.000 0.992 283 I CA -1.829 59.485 61.300 0.024 0.000 1.268 283 I CB 0.788 38.812 38.000 0.040 0.000 1.387 283 I HN 0.528 nan 8.210 nan 0.000 0.478 284 V N 8.378 128.298 119.914 0.010 0.000 2.311 284 V HA 0.358 4.478 4.120 -0.000 0.000 0.275 284 V C -1.726 174.379 176.094 0.018 0.000 1.022 284 V CA -1.130 61.168 62.300 -0.003 0.000 0.830 284 V CB 0.918 32.724 31.823 -0.027 0.000 1.012 284 V HN 0.757 nan 8.190 nan 0.000 0.452 285 P HA 0.345 nan 4.420 nan 0.000 0.273 285 P C -2.801 174.526 177.300 0.044 0.000 1.250 285 P CA -1.539 61.590 63.100 0.047 0.000 0.793 285 P CB 0.194 31.916 31.700 0.036 0.000 1.011 286 P HA 0.341 nan 4.420 nan 0.000 0.279 286 P C -1.006 176.313 177.300 0.032 0.000 1.239 286 P CA 0.401 63.533 63.100 0.054 0.000 0.789 286 P CB 0.295 32.041 31.700 0.076 0.000 0.933 287 D N 1.043 121.457 120.400 0.022 0.000 2.616 287 D HA 0.383 5.023 4.640 -0.000 0.000 0.238 287 D C 0.371 176.676 176.300 0.009 0.000 1.354 287 D CA -0.600 53.409 54.000 0.014 0.000 0.970 287 D CB 1.111 41.918 40.800 0.011 0.000 1.369 287 D HN 0.186 nan 8.370 nan 0.000 0.585 288 A N 2.492 125.317 122.820 0.008 0.000 2.248 288 A HA 0.203 4.523 4.320 -0.000 0.000 0.210 288 A C 1.710 179.293 177.584 -0.002 0.000 1.174 288 A CA 1.284 53.324 52.037 0.004 0.000 0.750 288 A CB -0.250 18.753 19.000 0.005 0.000 0.780 288 A HN 0.550 nan 8.150 nan 0.000 0.478 289 G N -1.446 107.352 108.800 -0.003 0.000 2.719 289 G HA2 0.240 4.200 3.960 -0.000 0.000 0.211 289 G HA3 0.240 4.200 3.960 -0.000 0.000 0.211 289 G C 0.635 175.527 174.900 -0.013 0.000 1.140 289 G CA -0.120 44.976 45.100 -0.008 0.000 0.790 289 G HN 0.583 nan 8.290 nan 0.000 0.529 290 Q N 0.494 120.288 119.800 -0.010 0.000 2.266 290 Q HA 0.418 4.758 4.340 -0.000 0.000 0.261 290 Q C -2.658 173.329 176.000 -0.022 0.000 0.985 290 Q CA -1.967 53.826 55.803 -0.016 0.000 0.873 290 Q CB 1.928 30.665 28.738 -0.001 0.000 1.306 290 Q HN -0.000 nan 8.270 nan 0.000 0.447 291 P HA 0.281 nan 4.420 nan 0.000 0.274 291 P C -0.206 177.069 177.300 -0.042 0.000 1.237 291 P CA 0.299 63.369 63.100 -0.050 0.000 0.793 291 P CB 0.551 32.202 31.700 -0.082 0.000 0.977 292 G N -0.078 108.696 108.800 -0.044 0.000 2.757 292 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.638 292 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.638 292 G C -1.080 173.789 174.900 -0.052 0.000 1.344 292 G CA -0.860 44.212 45.100 -0.046 0.000 0.855 292 G HN 0.531 nan 8.290 nan 0.000 0.537 293 L N -0.567 120.601 121.223 -0.091 0.000 2.416 293 L HA 0.719 5.059 4.340 -0.000 0.000 0.262 293 L C 1.035 177.808 176.870 -0.162 0.000 1.093 293 L CA -1.128 53.633 54.840 -0.131 0.000 0.801 293 L CB 1.548 43.476 42.059 -0.219 0.000 1.191 293 L HN 0.932 nan 8.230 nan 0.000 0.459 294 V N -0.607 119.213 119.914 -0.157 0.000 2.398 294 V HA 0.759 4.879 4.120 -0.000 0.000 0.286 294 V C 0.279 176.238 176.094 -0.225 0.000 1.026 294 V CA -0.850 61.364 62.300 -0.143 0.000 0.868 294 V CB 0.986 32.780 31.823 -0.049 0.000 0.982 294 V HN 0.812 nan 8.190 nan 0.000 0.443 295 A N 3.195 125.903 122.820 -0.187 0.000 2.445 295 A HA 0.229 4.549 4.320 -0.000 0.000 0.242 295 A C 1.049 178.642 177.584 0.015 0.000 1.075 295 A CA 0.347 52.359 52.037 -0.041 0.000 0.777 295 A CB 0.247 19.272 19.000 0.043 0.000 1.013 295 A HN 1.061 nan 8.150 nan 0.000 0.493 296 D N 0.439 120.900 120.400 0.102 0.000 2.083 296 D HA -0.108 4.532 4.640 -0.000 0.000 0.199 296 D C 0.932 177.268 176.300 0.059 0.000 0.980 296 D CA 2.209 56.228 54.000 0.030 0.000 0.851 296 D CB 0.239 41.081 40.800 0.071 0.000 0.997 296 D HN 0.671 nan 8.370 nan 0.000 0.449 297 S N -0.500 115.248 115.700 0.080 0.000 2.968 297 S HA 0.272 4.742 4.470 -0.000 0.000 0.243 297 S C -0.205 174.427 174.600 0.054 0.000 0.799 297 S CA -0.607 57.629 58.200 0.061 0.000 1.101 297 S CB -0.626 62.621 63.200 0.077 0.000 1.313 297 S HN 0.088 nan 8.310 nan 0.000 0.521 298 L N 3.361 124.623 121.223 0.065 0.000 2.276 298 L HA 0.515 4.855 4.340 -0.000 0.000 0.286 298 L C 0.748 177.634 176.870 0.028 0.000 1.061 298 L CA -0.441 54.418 54.840 0.031 0.000 0.807 298 L CB 1.388 43.502 42.059 0.090 0.000 1.177 298 L HN 0.472 nan 8.230 nan 0.000 0.429 299 S N 2.679 118.370 115.700 -0.014 0.000 2.566 299 S HA 0.096 4.566 4.470 -0.000 0.000 0.280 299 S C -1.839 172.774 174.600 0.021 0.000 1.343 299 S CA -1.035 57.162 58.200 -0.006 0.000 1.036 299 S CB 0.396 63.586 63.200 -0.018 0.000 0.866 299 S HN 0.446 nan 8.310 nan 0.000 0.526 300 P HA -0.167 nan 4.420 nan 0.000 0.217 300 P C 1.524 178.864 177.300 0.065 0.000 1.151 300 P CA 1.948 65.073 63.100 0.040 0.000 0.849 300 P CB -0.185 31.528 31.700 0.022 0.000 0.787 301 A N -0.122 122.727 122.820 0.049 0.000 1.873 301 A HA -0.201 4.119 4.320 -0.000 0.000 0.215 301 A C 2.086 179.711 177.584 0.069 0.000 1.186 301 A CA 1.609 53.678 52.037 0.054 0.000 0.616 301 A CB -0.830 18.192 19.000 0.037 0.000 0.823 301 A HN 0.102 nan 8.150 nan 0.000 0.442 302 K N 0.050 120.472 120.400 0.037 0.000 2.031 302 K HA -0.025 4.295 4.320 -0.000 0.000 0.205 302 K C 2.277 178.950 176.600 0.121 0.000 1.049 302 K CA 1.258 57.572 56.287 0.044 0.000 0.939 302 K CB -0.640 31.733 32.500 -0.211 0.000 0.717 302 K HN 0.398 nan 8.250 nan 0.000 0.438 303 S N 1.494 117.278 115.700 0.140 0.000 2.381 303 S HA -0.242 4.228 4.470 -0.000 0.000 0.230 303 S C 2.015 176.781 174.600 0.278 0.000 1.052 303 S CA 1.729 60.113 58.200 0.306 0.000 1.068 303 S CB -0.294 63.092 63.200 0.310 0.000 0.918 303 S HN 0.347 nan 8.310 nan 0.000 0.448 304 R N 0.790 121.398 120.500 0.180 0.000 2.096 304 R HA -0.087 4.253 4.340 -0.000 0.000 0.229 304 R C 2.255 178.627 176.300 0.120 0.000 1.134 304 R CA 1.796 57.984 56.100 0.146 0.000 0.917 304 R CB -0.616 29.748 30.300 0.107 0.000 0.832 304 R HN 0.355 nan 8.270 nan 0.000 0.430 305 I N 0.828 121.468 120.570 0.116 0.000 2.093 305 I HA -0.414 3.756 4.170 -0.000 0.000 0.239 305 I C 2.465 178.560 176.117 -0.036 0.000 1.026 305 I CA 1.641 63.000 61.300 0.098 0.000 1.295 305 I CB -0.514 37.590 38.000 0.174 0.000 1.007 305 I HN 0.352 nan 8.210 nan 0.000 0.401 306 L N 0.441 121.605 121.223 -0.098 0.000 1.997 306 L HA -0.267 4.073 4.340 -0.000 0.000 0.216 306 L C 2.318 179.052 176.870 -0.226 0.000 1.074 306 L CA 1.909 56.552 54.840 -0.329 0.000 0.763 306 L CB -0.875 40.900 42.059 -0.473 0.000 0.890 306 L HN 0.221 nan 8.230 nan 0.000 0.434 307 L N -0.887 120.342 121.223 0.011 0.000 2.081 307 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 307 L C 2.566 179.454 176.870 0.030 0.000 1.080 307 L CA 2.395 57.320 54.840 0.143 0.000 0.754 307 L CB -0.560 41.648 42.059 0.248 0.000 0.893 307 L HN 0.511 nan 8.230 nan 0.000 0.433 308 M N -2.011 117.597 119.600 0.012 0.000 2.213 308 M HA -0.207 4.273 4.480 -0.000 0.000 0.263 308 M C 1.609 177.887 176.300 -0.037 0.000 1.062 308 M CA 1.473 56.781 55.300 0.013 0.000 1.105 308 M CB 0.049 32.681 32.600 0.054 0.000 1.385 308 M HN 0.243 nan 8.290 nan 0.000 0.417 309 L N -0.505 120.622 121.223 -0.160 0.000 2.127 309 L HA 0.060 4.400 4.340 -0.000 0.000 0.203 309 L C 2.742 179.559 176.870 -0.088 0.000 1.080 309 L CA 1.550 56.245 54.840 -0.242 0.000 0.768 309 L CB -2.020 39.638 42.059 -0.668 0.000 0.924 309 L HN 0.348 nan 8.230 nan 0.000 0.444 310 A N 0.030 122.798 122.820 -0.086 0.000 1.940 310 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 310 A C 2.218 179.807 177.584 0.008 0.000 1.176 310 A CA 1.403 53.466 52.037 0.043 0.000 0.631 310 A CB -0.529 18.392 19.000 -0.132 0.000 0.814 310 A HN 0.287 nan 8.150 nan 0.000 0.446 311 L N 0.269 121.491 121.223 -0.000 0.000 2.083 311 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 311 L C 2.805 179.693 176.870 0.029 0.000 1.083 311 L CA 2.361 57.206 54.840 0.009 0.000 0.752 311 L CB -1.230 40.839 42.059 0.017 0.000 0.899 311 L HN 0.637 nan 8.230 nan 0.000 0.433 312 T N -3.958 110.623 114.554 0.044 0.000 3.155 312 T HA -0.148 4.202 4.350 -0.000 0.000 0.264 312 T C 1.663 176.405 174.700 0.071 0.000 1.160 312 T CA 1.311 63.444 62.100 0.056 0.000 1.075 312 T CB -0.049 68.856 68.868 0.061 0.000 0.921 312 T HN 0.358 nan 8.240 nan 0.000 0.533 313 K N -0.576 119.872 120.400 0.080 0.000 2.567 313 K HA 0.213 4.533 4.320 -0.000 0.000 0.199 313 K C -0.122 176.508 176.600 0.049 0.000 1.412 313 K CA 0.212 56.548 56.287 0.083 0.000 1.020 313 K CB 1.183 33.771 32.500 0.146 0.000 1.487 313 K HN 0.262 nan 8.250 nan 0.000 0.531 314 T N -0.831 113.734 114.554 0.018 0.000 2.887 314 T HA 0.295 4.645 4.350 -0.000 0.000 0.292 314 T C -0.139 174.546 174.700 -0.025 0.000 1.087 314 T CA -0.651 61.443 62.100 -0.010 0.000 1.009 314 T CB 1.977 70.817 68.868 -0.048 0.000 1.203 314 T HN -0.096 nan 8.240 nan 0.000 0.518 315 T N 0.592 115.135 114.554 -0.018 0.000 2.986 315 T HA 0.175 4.525 4.350 -0.000 0.000 0.264 315 T C 0.589 175.278 174.700 -0.018 0.000 0.964 315 T CA -0.344 61.747 62.100 -0.015 0.000 0.895 315 T CB 0.090 68.957 68.868 -0.002 0.000 1.163 315 T HN 0.486 nan 8.240 nan 0.000 0.517 316 N N 3.009 121.698 118.700 -0.019 0.000 2.431 316 N HA 0.076 4.816 4.740 -0.000 0.000 0.265 316 N C -2.140 173.359 175.510 -0.018 0.000 1.184 316 N CA -1.436 51.608 53.050 -0.009 0.000 0.943 316 N CB 1.739 40.231 38.487 0.008 0.000 1.080 316 N HN -0.015 nan 8.380 nan 0.000 0.477 317 P HA -0.123 nan 4.420 nan 0.000 0.214 317 P C 0.935 178.243 177.300 0.014 0.000 1.163 317 P CA 1.798 64.893 63.100 -0.009 0.000 0.883 317 P CB 0.108 31.805 31.700 -0.007 0.000 0.788 318 A N -0.718 122.120 122.820 0.030 0.000 1.948 318 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 318 A C 2.353 179.994 177.584 0.095 0.000 1.177 318 A CA 2.019 54.092 52.037 0.060 0.000 0.636 318 A CB -1.803 17.229 19.000 0.053 0.000 0.815 318 A HN 0.031 nan 8.150 nan 0.000 0.449 319 V N 0.056 120.015 119.914 0.075 0.000 2.237 319 V HA -0.300 3.820 4.120 -0.000 0.000 0.245 319 V C 2.426 178.580 176.094 0.100 0.000 1.046 319 V CA 2.179 64.552 62.300 0.122 0.000 1.007 319 V CB -0.702 31.158 31.823 0.061 0.000 0.638 319 V HN 0.597 nan 8.190 nan 0.000 0.445 320 I N -0.213 120.299 120.570 -0.096 0.000 2.118 320 I HA -0.355 3.815 4.170 -0.000 0.000 0.241 320 I C 2.652 178.896 176.117 0.211 0.000 1.070 320 I CA 2.047 63.270 61.300 -0.129 0.000 1.327 320 I CB -0.395 37.563 38.000 -0.070 0.000 1.034 320 I HN 0.356 nan 8.210 nan 0.000 0.405 321 Q N 0.833 120.736 119.800 0.173 0.000 2.368 321 Q HA -0.252 4.088 4.340 -0.000 0.000 0.210 321 Q C 1.343 177.594 176.000 0.419 0.000 0.982 321 Q CA 1.778 57.717 55.803 0.227 0.000 0.884 321 Q CB -0.182 28.649 28.738 0.155 0.000 0.933 321 Q HN 0.461 nan 8.270 nan 0.000 0.460 322 D N -1.837 118.824 120.400 0.436 0.000 2.271 322 D HA -0.048 4.592 4.640 -0.000 0.000 0.206 322 D C 0.813 177.441 176.300 0.547 0.000 0.967 322 D CA 0.540 54.820 54.000 0.466 0.000 0.867 322 D CB 0.025 41.034 40.800 0.349 0.000 0.960 322 D HN 0.293 nan 8.370 nan 0.000 0.509 323 Y N -0.226 120.254 120.300 0.300 0.000 2.133 323 Y HA -0.061 4.489 4.550 -0.000 0.000 0.287 323 Y C 1.853 177.914 175.900 0.269 0.000 1.134 323 Y CA 0.517 58.779 58.100 0.270 0.000 1.133 323 Y CB -0.963 37.589 38.460 0.153 0.000 0.987 323 Y HN -0.027 nan 8.280 nan 0.000 0.502 324 F N -0.776 119.354 119.950 0.300 0.000 2.411 324 F HA -0.213 4.314 4.527 0.000 0.000 0.299 324 F C 1.901 177.737 175.800 0.060 0.000 1.077 324 F CA 1.619 59.695 58.000 0.127 0.000 1.439 324 F CB -0.553 38.439 39.000 -0.013 0.000 1.085 324 F HN 0.251 nan 8.300 nan 0.000 0.564 325 H N -2.437 116.840 119.070 0.345 0.000 2.582 325 H HA 0.298 4.854 4.556 -0.000 0.000 0.269 325 H C 1.999 177.440 175.328 0.189 0.000 0.962 325 H CA 0.695 56.884 56.048 0.236 0.000 1.230 325 H CB 0.270 30.146 29.762 0.189 0.000 1.445 325 H HN 0.140 nan 8.280 nan 0.000 0.528 326 A N -0.539 122.481 122.820 0.333 0.000 2.229 326 A HA 0.175 4.495 4.320 -0.000 0.000 0.211 326 A C -0.164 177.463 177.584 0.072 0.000 1.193 326 A CA 0.025 52.166 52.037 0.174 0.000 0.879 326 A CB 0.172 19.234 19.000 0.102 0.000 0.911 326 A HN 0.152 nan 8.150 nan 0.000 0.492 327 Y N 0.000 120.354 120.300 0.091 0.000 2.660 327 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 327 Y CA 0.000 58.151 58.100 0.085 0.000 1.940 327 Y CB 0.000 38.505 38.460 0.075 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758