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_K 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 38.484 38.487 -0.006 0.000 1.341 4 L N 2.458 123.676 121.223 -0.009 0.000 2.349 4 L HA 0.486 4.826 4.340 -0.000 0.000 0.275 4 L C -1.876 174.985 176.870 -0.015 0.000 1.115 4 L CA -1.500 53.332 54.840 -0.013 0.000 0.820 4 L CB 0.109 42.160 42.059 -0.013 0.000 1.135 4 L HN 0.210 nan 8.230 nan 0.000 0.445 5 P HA 0.069 nan 4.420 nan 0.000 0.271 5 P C -1.145 176.142 177.300 -0.021 0.000 1.233 5 P CA -0.353 62.735 63.100 -0.019 0.000 0.789 5 P CB 0.424 32.111 31.700 -0.023 0.000 0.951 6 N N 1.530 120.219 118.700 -0.019 0.000 2.457 6 N HA 0.290 5.030 4.740 -0.000 0.000 0.250 6 N C -0.727 174.768 175.510 -0.024 0.000 0.982 6 N CA -0.148 52.890 53.050 -0.020 0.000 0.941 6 N CB 0.389 38.867 38.487 -0.016 0.000 1.120 6 N HN 0.216 nan 8.380 nan 0.000 0.505 7 I N 2.283 122.836 120.570 -0.028 0.000 2.404 7 I HA 0.351 4.520 4.170 -0.000 0.000 0.293 7 I C -0.030 176.067 176.117 -0.034 0.000 0.992 7 I CA -0.873 60.406 61.300 -0.035 0.000 1.149 7 I CB 1.631 39.605 38.000 -0.043 0.000 1.315 7 I HN 0.019 nan 8.210 nan 0.000 0.446 8 V N 7.145 127.037 119.914 -0.037 0.000 2.370 8 V HA 0.437 4.557 4.120 -0.000 0.000 0.283 8 V C 0.298 176.362 176.094 -0.050 0.000 1.023 8 V CA -0.573 61.705 62.300 -0.038 0.000 0.857 8 V CB 1.865 33.669 31.823 -0.033 0.000 0.985 8 V HN 0.424 nan 8.190 nan 0.000 0.443 9 I N 5.983 126.525 120.570 -0.047 0.000 2.312 9 I HA 0.297 4.467 4.170 -0.000 0.000 0.291 9 I C -0.757 175.327 176.117 -0.055 0.000 1.031 9 I CA -0.457 60.809 61.300 -0.056 0.000 1.293 9 I CB 1.295 39.268 38.000 -0.044 0.000 1.403 9 I HN 0.346 nan 8.210 nan 0.000 0.484 10 L N 6.752 127.929 121.223 -0.077 0.000 2.282 10 L HA 0.541 4.881 4.340 -0.000 0.000 0.288 10 L C 0.354 177.189 176.870 -0.058 0.000 1.033 10 L CA -0.061 54.739 54.840 -0.066 0.000 0.807 10 L CB 1.375 43.386 42.059 -0.081 0.000 1.209 10 L HN 0.623 nan 8.230 nan 0.000 0.423 11 A N 1.602 124.403 122.820 -0.032 0.000 2.292 11 A HA 0.631 4.951 4.320 -0.000 0.000 0.319 11 A C 0.722 178.302 177.584 -0.007 0.000 1.206 11 A CA 0.212 52.238 52.037 -0.018 0.000 0.835 11 A CB 0.572 19.563 19.000 -0.015 0.000 1.164 11 A HN 0.857 nan 8.150 nan 0.000 0.505 12 T N -0.830 113.728 114.554 0.006 0.000 2.954 12 T HA 0.564 4.914 4.350 -0.000 0.000 0.252 12 T C 0.892 175.571 174.700 -0.035 0.000 0.983 12 T CA 0.945 63.049 62.100 0.007 0.000 0.941 12 T CB 0.111 69.024 68.868 0.075 0.000 1.141 12 T HN 2.265 nan 8.240 nan 0.000 0.500 13 G N -0.318 108.458 108.800 -0.040 0.000 2.334 13 G HA2 0.504 4.464 3.960 -0.000 0.000 0.249 13 G HA3 0.504 4.464 3.960 -0.000 0.000 0.249 13 G C -0.059 174.809 174.900 -0.053 0.000 1.327 13 G CA -0.002 45.064 45.100 -0.057 0.000 0.979 13 G HN 1.659 nan 8.290 nan 0.000 0.471 14 G N -2.665 106.100 108.800 -0.058 0.000 2.707 14 G HA2 0.387 4.347 3.960 -0.000 0.000 0.686 14 G HA3 0.387 4.347 3.960 -0.000 0.000 0.686 14 G C 0.824 175.721 174.900 -0.005 0.000 1.315 14 G CA 0.783 45.865 45.100 -0.029 0.000 0.832 14 G HN 2.343 nan 8.290 nan 0.000 0.573 15 T N -0.938 113.622 114.554 0.010 0.000 3.148 15 T HA 0.227 4.577 4.350 -0.000 0.000 0.253 15 T C 2.370 177.081 174.700 0.019 0.000 1.134 15 T CA 1.234 63.342 62.100 0.013 0.000 1.051 15 T CB 0.101 68.980 68.868 0.018 0.000 0.959 15 T HN 0.922 nan 8.240 nan 0.000 0.525 16 I N 0.943 121.528 120.570 0.024 0.000 2.315 16 I HA 0.141 4.311 4.170 -0.000 0.000 0.248 16 I C 1.322 177.450 176.117 0.017 0.000 1.117 16 I CA 0.564 61.880 61.300 0.026 0.000 1.404 16 I CB -0.310 37.711 38.000 0.034 0.000 1.071 16 I HN 0.414 nan 8.210 nan 0.000 0.419 36 V N 0.339 120.249 119.914 -0.007 0.000 2.719 36 V HA 0.052 4.172 4.120 -0.000 0.000 0.252 36 V C 1.911 178.001 176.094 -0.006 0.000 1.065 36 V CA 2.218 64.513 62.300 -0.008 0.000 1.086 36 V CB -0.049 31.767 31.823 -0.012 0.000 0.700 36 V HN 0.690 nan 8.190 nan 0.000 0.467 37 E N -0.126 120.071 120.200 -0.005 0.000 2.358 37 E HA -0.077 4.273 4.350 -0.000 0.000 0.195 37 E C 2.108 178.707 176.600 -0.001 0.000 1.010 37 E CA 1.263 57.661 56.400 -0.003 0.000 0.856 37 E CB -0.309 29.389 29.700 -0.004 0.000 0.795 37 E HN 0.626 nan 8.360 nan 0.000 0.504 38 T N 1.759 116.313 114.554 -0.000 0.000 2.737 38 T HA -0.033 4.317 4.350 -0.000 0.000 0.265 38 T C 2.101 176.803 174.700 0.005 0.000 1.038 38 T CA 0.634 62.735 62.100 0.002 0.000 1.144 38 T CB -0.130 68.739 68.868 0.001 0.000 0.866 38 T HN 0.110 nan 8.240 nan 0.000 0.434 39 L N 0.464 121.690 121.223 0.005 0.000 2.141 39 L HA 0.019 4.359 4.340 -0.000 0.000 0.209 39 L C 2.379 179.257 176.870 0.013 0.000 1.094 39 L CA 0.971 55.817 54.840 0.010 0.000 0.763 39 L CB -0.613 41.453 42.059 0.011 0.000 0.908 39 L HN 0.289 nan 8.230 nan 0.000 0.437 40 I N -0.509 120.066 120.570 0.008 0.000 2.361 40 I HA -0.263 3.907 4.170 -0.000 0.000 0.251 40 I C 2.301 178.425 176.117 0.013 0.000 1.133 40 I CA 1.034 62.340 61.300 0.009 0.000 1.413 40 I CB -0.239 37.762 38.000 0.003 0.000 1.073 40 I HN 0.390 nan 8.210 nan 0.000 0.424 41 Q N 0.300 120.106 119.800 0.010 0.000 2.396 41 Q HA 0.187 4.527 4.340 -0.000 0.000 0.209 41 Q C 2.290 178.296 176.000 0.011 0.000 0.906 41 Q CA 0.972 56.781 55.803 0.009 0.000 0.927 41 Q CB 0.005 28.746 28.738 0.006 0.000 1.069 41 Q HN 0.485 nan 8.270 nan 0.000 0.523 42 A N 0.684 123.511 122.820 0.012 0.000 1.968 42 A HA 0.043 4.363 4.320 -0.000 0.000 0.217 42 A C 1.079 178.672 177.584 0.015 0.000 1.169 42 A CA 0.657 52.700 52.037 0.011 0.000 0.638 42 A CB 0.305 19.312 19.000 0.011 0.000 0.812 42 A HN 0.108 nan 8.150 nan 0.000 0.446 43 V N 1.654 121.583 119.914 0.025 0.000 2.266 43 V HA 0.212 4.332 4.120 -0.000 0.000 0.271 43 V C -1.834 174.287 176.094 0.045 0.000 1.032 43 V CA -0.924 61.398 62.300 0.037 0.000 0.806 43 V CB 1.308 33.168 31.823 0.062 0.000 1.052 43 V HN 0.312 nan 8.190 nan 0.000 0.449 44 P HA -0.025 nan 4.420 nan 0.000 0.233 44 P C 0.812 178.143 177.300 0.051 0.000 1.167 44 P CA 0.635 63.754 63.100 0.032 0.000 0.770 44 P CB 0.624 32.335 31.700 0.018 0.000 0.837 45 E N -0.188 120.056 120.200 0.072 0.000 2.478 45 E HA 0.010 4.360 4.350 -0.000 0.000 0.198 45 E C 1.794 178.523 176.600 0.216 0.000 1.046 45 E CA 0.342 56.816 56.400 0.124 0.000 0.870 45 E CB -0.895 28.846 29.700 0.068 0.000 0.818 45 E HN 0.299 nan 8.360 nan 0.000 0.527 46 L N 0.296 121.609 121.223 0.151 0.000 2.376 46 L HA -0.079 4.261 4.340 -0.000 0.000 0.219 46 L C 1.786 178.679 176.870 0.037 0.000 1.133 46 L CA 0.837 55.729 54.840 0.087 0.000 0.816 46 L CB -0.164 41.925 42.059 0.052 0.000 0.933 46 L HN 0.084 nan 8.230 nan 0.000 0.449 47 K N -0.212 120.215 120.400 0.046 0.000 2.155 47 K HA -0.099 4.221 4.320 -0.000 0.000 0.203 47 K C 2.081 178.695 176.600 0.024 0.000 1.052 47 K CA 1.715 58.017 56.287 0.025 0.000 0.948 47 K CB -0.199 32.316 32.500 0.024 0.000 0.728 47 K HN 0.405 nan 8.250 nan 0.000 0.448 48 T N -0.824 113.758 114.554 0.047 0.000 3.035 48 T HA 0.027 4.377 4.350 -0.000 0.000 0.268 48 T C 1.792 176.500 174.700 0.013 0.000 1.109 48 T CA 0.548 62.674 62.100 0.043 0.000 1.119 48 T CB -0.104 68.813 68.868 0.082 0.000 0.900 48 T HN 0.032 nan 8.240 nan 0.000 0.503 49 L N 0.401 121.612 121.223 -0.020 0.000 2.116 49 L HA 0.588 4.928 4.340 -0.000 0.000 0.200 49 L C 1.397 178.232 176.870 -0.057 0.000 1.084 49 L CA 0.617 55.410 54.840 -0.079 0.000 0.766 49 L CB -0.338 41.611 42.059 -0.184 0.000 0.930 49 L HN 0.483 nan 8.230 nan 0.000 0.453 50 A N -1.398 121.393 122.820 -0.048 0.000 2.536 50 A HA 0.463 4.783 4.320 -0.000 0.000 0.293 50 A C -1.486 176.082 177.584 -0.026 0.000 1.119 50 A CA -0.748 51.267 52.037 -0.036 0.000 0.654 50 A CB 0.617 19.590 19.000 -0.044 0.000 1.291 50 A HN 0.078 nan 8.150 nan 0.000 0.439 51 N N 0.901 119.588 118.700 -0.021 0.000 2.497 51 N HA 0.438 5.178 4.740 -0.000 0.000 0.271 51 N C -0.823 174.675 175.510 -0.019 0.000 1.142 51 N CA 0.073 53.113 53.050 -0.016 0.000 0.965 51 N CB 0.651 39.130 38.487 -0.013 0.000 1.077 51 N HN 0.458 nan 8.380 nan 0.000 0.462 52 I N 1.807 122.368 120.570 -0.016 0.000 2.378 52 I HA 0.303 4.473 4.170 -0.000 0.000 0.291 52 I C 0.336 176.443 176.117 -0.015 0.000 0.992 52 I CA -0.487 60.802 61.300 -0.018 0.000 1.154 52 I CB 1.060 39.051 38.000 -0.016 0.000 1.315 52 I HN 0.183 nan 8.210 nan 0.000 0.448 53 K N 4.049 124.438 120.400 -0.018 0.000 2.376 53 K HA 0.614 4.934 4.320 -0.000 0.000 0.257 53 K C 0.090 176.679 176.600 -0.019 0.000 0.939 53 K CA -0.536 55.741 56.287 -0.016 0.000 0.809 53 K CB 2.658 35.149 32.500 -0.016 0.000 1.121 53 K HN 0.821 nan 8.250 nan 0.000 0.425 54 G N 1.648 110.439 108.800 -0.016 0.000 2.400 54 G HA2 0.374 4.334 3.960 -0.000 0.000 0.301 54 G HA3 0.374 4.334 3.960 -0.000 0.000 0.301 54 G C -1.034 173.856 174.900 -0.017 0.000 1.154 54 G CA -0.107 44.983 45.100 -0.017 0.000 0.852 54 G HN 0.630 nan 8.290 nan 0.000 0.511 55 E N 0.227 120.415 120.200 -0.020 0.000 2.397 55 E HA 0.190 4.540 4.350 -0.000 0.000 0.293 55 E C -1.293 175.296 176.600 -0.019 0.000 0.930 55 E CA -0.563 55.827 56.400 -0.018 0.000 0.793 55 E CB 1.668 31.356 29.700 -0.019 0.000 1.259 55 E HN 0.496 nan 8.360 nan 0.000 0.406 56 Q N 4.151 123.942 119.800 -0.014 0.000 2.314 56 Q HA 0.325 4.665 4.340 -0.000 0.000 0.259 56 Q C -0.397 175.596 176.000 -0.011 0.000 0.951 56 Q CA -0.362 55.433 55.803 -0.013 0.000 0.909 56 Q CB 1.618 30.349 28.738 -0.011 0.000 1.236 56 Q HN 0.534 nan 8.270 nan 0.000 0.444 57 V N 2.655 122.562 119.914 -0.011 0.000 2.685 57 V HA 0.329 4.449 4.120 -0.000 0.000 0.244 57 V C 0.422 176.512 176.094 -0.006 0.000 1.054 57 V CA 1.196 63.492 62.300 -0.007 0.000 1.076 57 V CB 0.276 32.096 31.823 -0.005 0.000 0.725 57 V HN 0.805 nan 8.190 nan 0.000 0.467 58 A N -0.264 122.552 122.820 -0.006 0.000 2.581 58 A HA 0.715 5.035 4.320 -0.000 0.000 0.290 58 A C -0.602 176.974 177.584 -0.014 0.000 1.119 58 A CA 0.267 52.298 52.037 -0.010 0.000 0.670 58 A CB 1.402 20.397 19.000 -0.009 0.000 1.280 58 A HN 0.493 nan 8.150 nan 0.000 0.425 59 S N 0.088 115.776 115.700 -0.019 0.000 2.440 59 S HA 0.581 5.051 4.470 -0.000 0.000 0.142 59 S C -0.479 174.104 174.600 -0.028 0.000 1.578 59 S CA -0.076 58.111 58.200 -0.022 0.000 1.260 59 S CB -1.016 62.175 63.200 -0.017 0.000 1.407 59 S HN 1.657 nan 8.310 nan 0.000 0.392 60 I N -1.980 118.565 120.570 -0.041 0.000 3.074 60 I HA 0.954 5.124 4.170 -0.000 0.000 0.310 60 I C 0.249 176.323 176.117 -0.070 0.000 1.153 60 I CA -1.401 59.871 61.300 -0.046 0.000 0.993 60 I CB 1.377 39.352 38.000 -0.041 0.000 1.237 60 I HN 0.327 nan 8.210 nan 0.000 0.443 61 G N 1.251 110.015 108.800 -0.060 0.000 2.442 61 G HA2 0.272 4.232 3.960 -0.000 0.000 0.249 61 G HA3 0.272 4.232 3.960 -0.000 0.000 0.249 61 G C 0.948 175.789 174.900 -0.098 0.000 1.263 61 G CA 0.099 45.157 45.100 -0.070 0.000 0.846 61 G HN 0.960 nan 8.290 nan 0.000 0.555 62 S N 0.840 116.453 115.700 -0.145 0.000 2.440 62 S HA -0.174 4.296 4.470 -0.000 0.000 0.238 62 S C 1.855 176.432 174.600 -0.039 0.000 1.010 62 S CA 1.562 59.658 58.200 -0.173 0.000 0.972 62 S CB -0.134 62.940 63.200 -0.211 0.000 0.774 62 S HN 0.772 nan 8.310 nan 0.000 0.501 63 E N 2.068 122.254 120.200 -0.023 0.000 2.333 63 E HA -0.126 4.224 4.350 -0.000 0.000 0.198 63 E C 0.579 177.172 176.600 -0.011 0.000 1.007 63 E CA 0.876 57.273 56.400 -0.005 0.000 0.845 63 E CB -0.620 29.075 29.700 -0.008 0.000 0.766 63 E HN 0.562 nan 8.360 nan 0.000 0.507 64 N N 0.427 119.114 118.700 -0.023 0.000 2.238 64 N HA 0.099 4.838 4.740 -0.000 0.000 0.222 64 N C -0.174 175.323 175.510 -0.021 0.000 1.133 64 N CA -0.235 52.802 53.050 -0.021 0.000 0.854 64 N CB 0.193 38.665 38.487 -0.024 0.000 1.041 64 N HN 0.174 nan 8.380 nan 0.000 0.510 65 M N 1.838 121.429 119.600 -0.015 0.000 2.219 65 M HA 0.080 4.560 4.480 -0.000 0.000 0.353 65 M C 0.212 176.505 176.300 -0.011 0.000 1.304 65 M CA -0.031 55.268 55.300 -0.001 0.000 1.115 65 M CB 0.335 32.973 32.600 0.063 0.000 1.664 65 M HN 0.124 nan 8.290 nan 0.000 0.459 66 T N 0.998 115.532 114.554 -0.032 0.000 2.932 66 T HA 0.510 4.860 4.350 -0.000 0.000 0.289 66 T C 0.930 175.571 174.700 -0.098 0.000 1.039 66 T CA -0.308 61.763 62.100 -0.048 0.000 1.024 66 T CB 1.179 70.026 68.868 -0.034 0.000 1.090 66 T HN 0.746 nan 8.240 nan 0.000 0.496 67 S N 0.674 116.311 115.700 -0.105 0.000 2.419 67 S HA -0.170 4.300 4.470 -0.000 0.000 0.235 67 S C 1.215 175.722 174.600 -0.154 0.000 1.019 67 S CA 1.202 59.297 58.200 -0.176 0.000 0.982 67 S CB -0.723 62.435 63.200 -0.071 0.000 0.789 67 S HN 0.745 nan 8.310 nan 0.000 0.490 68 D N 1.590 121.943 120.400 -0.079 0.000 2.117 68 D HA -0.035 4.605 4.640 -0.000 0.000 0.197 68 D C 2.082 178.345 176.300 -0.062 0.000 0.987 68 D CA 1.130 55.101 54.000 -0.049 0.000 0.829 68 D CB -0.442 40.343 40.800 -0.025 0.000 0.961 68 D HN 0.388 nan 8.370 nan 0.000 0.460 69 V N 1.013 120.882 119.914 -0.075 0.000 2.548 69 V HA -0.142 3.978 4.120 -0.000 0.000 0.249 69 V C 2.571 178.606 176.094 -0.099 0.000 1.055 69 V CA 0.800 63.062 62.300 -0.062 0.000 1.065 69 V CB -0.350 31.450 31.823 -0.040 0.000 0.681 69 V HN 0.185 nan 8.190 nan 0.000 0.462 70 L N -0.737 120.354 121.223 -0.220 0.000 2.141 70 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 70 L C 2.348 179.052 176.870 -0.276 0.000 1.094 70 L CA 1.271 55.867 54.840 -0.405 0.000 0.763 70 L CB -0.458 41.001 42.059 -1.000 0.000 0.908 70 L HN 0.315 nan 8.230 nan 0.000 0.437 71 L N -0.892 120.239 121.223 -0.152 0.000 2.027 71 L HA -0.176 4.164 4.340 -0.000 0.000 0.206 71 L C 2.620 179.511 176.870 0.035 0.000 1.074 71 L CA 1.486 56.344 54.840 0.030 0.000 0.745 71 L CB -0.788 41.295 42.059 0.040 0.000 0.898 71 L HN 0.220 nan 8.230 nan 0.000 0.433 72 T N 0.180 114.735 114.554 0.001 0.000 2.746 72 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 72 T C 1.805 176.515 174.700 0.017 0.000 1.039 72 T CA 1.292 63.398 62.100 0.009 0.000 1.142 72 T CB -0.252 68.615 68.868 -0.002 0.000 0.866 72 T HN 0.104 nan 8.240 nan 0.000 0.444 73 L N 1.106 122.336 121.223 0.012 0.000 2.017 73 L HA 0.016 4.356 4.340 -0.000 0.000 0.208 73 L C 2.616 179.520 176.870 0.057 0.000 1.073 73 L CA 1.826 56.683 54.840 0.028 0.000 0.745 73 L CB -1.031 41.051 42.059 0.039 0.000 0.894 73 L HN 0.182 nan 8.230 nan 0.000 0.432 74 S N -1.027 114.733 115.700 0.101 0.000 2.382 74 S HA -0.197 4.273 4.470 -0.000 0.000 0.228 74 S C 2.048 176.702 174.600 0.090 0.000 1.027 74 S CA 1.396 59.684 58.200 0.146 0.000 0.991 74 S CB -0.199 63.169 63.200 0.281 0.000 0.823 74 S HN 0.523 nan 8.310 nan 0.000 0.469 75 K N 0.186 120.629 120.400 0.072 0.000 2.057 75 K HA -0.042 4.278 4.320 -0.000 0.000 0.206 75 K C 2.453 179.071 176.600 0.030 0.000 1.050 75 K CA 1.230 57.545 56.287 0.047 0.000 0.935 75 K CB -0.166 32.358 32.500 0.039 0.000 0.715 75 K HN 0.120 nan 8.250 nan 0.000 0.439 76 R N 1.115 121.630 120.500 0.025 0.000 2.075 76 R HA -0.064 4.276 4.340 -0.000 0.000 0.232 76 R C 1.979 178.284 176.300 0.007 0.000 1.126 76 R CA 1.057 57.163 56.100 0.011 0.000 0.963 76 R CB -0.616 29.686 30.300 0.004 0.000 0.858 76 R HN -0.055 nan 8.270 nan 0.000 0.435 77 V N 1.596 121.517 119.914 0.013 0.000 2.287 77 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 77 V C 1.777 177.878 176.094 0.011 0.000 1.053 77 V CA 2.196 64.499 62.300 0.006 0.000 1.027 77 V CB -0.636 31.197 31.823 0.017 0.000 0.646 77 V HN 0.402 nan 8.190 nan 0.000 0.447 78 N N -0.070 118.644 118.700 0.022 0.000 2.166 78 N HA -0.152 4.588 4.740 -0.000 0.000 0.186 78 N C 1.836 177.353 175.510 0.011 0.000 1.019 78 N CA 1.317 54.378 53.050 0.018 0.000 0.856 78 N CB -0.232 38.269 38.487 0.023 0.000 0.993 78 N HN 0.618 nan 8.380 nan 0.000 0.426 79 E N 0.452 120.658 120.200 0.009 0.000 2.106 79 E HA -0.056 4.294 4.350 -0.000 0.000 0.192 79 E C 1.978 178.579 176.600 0.001 0.000 0.984 79 E CA 0.571 56.974 56.400 0.005 0.000 0.806 79 E CB -0.035 29.668 29.700 0.005 0.000 0.750 79 E HN 0.296 nan 8.360 nan 0.000 0.458 80 L N 0.517 121.739 121.223 -0.002 0.000 2.072 80 L HA -0.140 4.200 4.340 -0.000 0.000 0.205 80 L C 2.346 179.212 176.870 -0.007 0.000 1.079 80 L CA 0.790 55.625 54.840 -0.007 0.000 0.752 80 L CB -0.251 41.800 42.059 -0.013 0.000 0.906 80 L HN 0.149 nan 8.230 nan 0.000 0.436 81 L N -0.408 120.813 121.223 -0.004 0.000 2.376 81 L HA -0.085 4.255 4.340 -0.000 0.000 0.219 81 L C 2.611 179.481 176.870 -0.001 0.000 1.133 81 L CA 0.573 55.411 54.840 -0.003 0.000 0.816 81 L CB -0.614 41.446 42.059 0.002 0.000 0.933 81 L HN 0.221 nan 8.230 nan 0.000 0.449 82 A N -0.080 122.740 122.820 -0.000 0.000 2.119 82 A HA -0.008 4.311 4.320 -0.000 0.000 0.216 82 A C 1.404 178.987 177.584 -0.002 0.000 1.152 82 A CA 0.252 52.289 52.037 -0.000 0.000 0.708 82 A CB -0.161 18.839 19.000 0.001 0.000 0.805 82 A HN 0.273 nan 8.150 nan 0.000 0.460 83 R N -0.263 120.235 120.500 -0.003 0.000 2.652 83 R HA 0.286 4.626 4.340 -0.000 0.000 0.271 83 R C 1.338 177.635 176.300 -0.005 0.000 1.129 83 R CA 0.474 56.572 56.100 -0.004 0.000 1.200 83 R CB 0.261 30.558 30.300 -0.005 0.000 1.146 83 R HN 0.401 nan 8.270 nan 0.000 0.581 84 S N -0.926 114.771 115.700 -0.005 0.000 2.502 84 S HA -0.050 4.420 4.470 -0.000 0.000 0.215 84 S C 0.746 175.342 174.600 -0.007 0.000 1.009 84 S CA 0.093 58.290 58.200 -0.006 0.000 0.908 84 S CB 0.163 63.361 63.200 -0.005 0.000 0.801 84 S HN 0.742 nan 8.310 nan 0.000 0.505 85 D N 1.514 121.910 120.400 -0.007 0.000 2.336 85 D HA 0.166 4.806 4.640 -0.000 0.000 0.228 85 D C -0.151 176.143 176.300 -0.011 0.000 1.120 85 D CA -0.183 53.812 54.000 -0.008 0.000 0.839 85 D CB 0.193 40.989 40.800 -0.008 0.000 0.932 85 D HN 0.275 nan 8.370 nan 0.000 0.509 86 V N 1.186 121.094 119.914 -0.011 0.000 2.482 86 V HA 0.153 4.273 4.120 -0.000 0.000 0.295 86 V C -0.081 176.005 176.094 -0.013 0.000 1.026 86 V CA -0.668 61.624 62.300 -0.014 0.000 0.856 86 V CB 2.109 33.924 31.823 -0.014 0.000 1.001 86 V HN -0.097 nan 8.190 nan 0.000 0.424 87 D N 3.131 123.522 120.400 -0.016 0.000 2.366 87 D HA 0.318 4.958 4.640 -0.000 0.000 0.205 87 D C 0.818 177.109 176.300 -0.016 0.000 1.022 87 D CA 1.053 55.044 54.000 -0.014 0.000 0.868 87 D CB 1.664 42.455 40.800 -0.015 0.000 0.953 87 D HN 0.736 nan 8.370 nan 0.000 0.514 88 G N -0.449 108.339 108.800 -0.021 0.000 2.547 88 G HA2 0.446 4.406 3.960 -0.000 0.000 0.291 88 G HA3 0.446 4.406 3.960 -0.000 0.000 0.291 88 G C -1.855 173.023 174.900 -0.037 0.000 1.471 88 G CA -0.478 44.608 45.100 -0.025 0.000 0.798 88 G HN -0.076 nan 8.290 nan 0.000 0.504 89 V N -0.086 119.800 119.914 -0.048 0.000 2.709 89 V HA 0.674 4.794 4.120 -0.000 0.000 0.308 89 V C -0.423 175.608 176.094 -0.105 0.000 1.062 89 V CA -0.735 61.521 62.300 -0.073 0.000 0.901 89 V CB 1.893 33.669 31.823 -0.080 0.000 1.003 89 V HN 0.697 nan 8.190 nan 0.000 0.425 90 V N 5.876 125.720 119.914 -0.116 0.000 2.409 90 V HA 0.527 4.647 4.120 -0.000 0.000 0.291 90 V C -0.316 175.661 176.094 -0.195 0.000 1.020 90 V CA -0.376 61.841 62.300 -0.139 0.000 0.848 90 V CB 1.715 33.484 31.823 -0.090 0.000 0.990 90 V HN 0.674 nan 8.190 nan 0.000 0.430 91 I N 4.552 124.923 120.570 -0.331 0.000 2.354 91 I HA 0.317 4.487 4.170 -0.000 0.000 0.286 91 I C 0.597 176.591 176.117 -0.205 0.000 1.007 91 I CA -0.356 60.709 61.300 -0.392 0.000 1.167 91 I CB 1.950 39.422 38.000 -0.881 0.000 1.320 91 I HN 0.679 nan 8.210 nan 0.000 0.458 92 T N 2.650 117.164 114.554 -0.068 0.000 2.794 92 T HA 0.305 4.655 4.350 -0.000 0.000 0.296 92 T C -0.373 174.404 174.700 0.127 0.000 0.949 92 T CA -0.257 61.859 62.100 0.027 0.000 1.101 92 T CB 0.949 69.823 68.868 0.010 0.000 0.905 92 T HN 0.569 nan 8.240 nan 0.000 0.516 93 H N 1.089 120.201 119.070 0.070 0.000 3.008 93 H HA 0.527 5.083 4.556 -0.000 0.000 0.354 93 H C 0.209 175.591 175.328 0.090 0.000 1.252 93 H CA -0.514 55.604 56.048 0.117 0.000 1.117 93 H CB 1.938 31.864 29.762 0.273 0.000 1.857 93 H HN 0.949 nan 8.280 nan 0.000 0.547 94 G N -0.313 108.353 108.800 -0.223 0.000 2.599 94 G HA2 0.209 4.169 3.960 -0.000 0.000 0.264 94 G HA3 0.209 4.169 3.960 -0.000 0.000 0.264 94 G C 1.027 176.050 174.900 0.204 0.000 1.200 94 G CA 0.246 45.328 45.100 -0.030 0.000 0.896 94 G HN 0.657 nan 8.290 nan 0.000 0.536 95 T N -2.336 112.343 114.554 0.209 0.000 3.035 95 T HA -0.025 4.325 4.350 -0.000 0.000 0.259 95 T C 1.428 176.323 174.700 0.324 0.000 1.078 95 T CA 1.282 63.603 62.100 0.368 0.000 1.132 95 T CB -0.039 69.063 68.868 0.390 0.000 0.900 95 T HN 0.305 nan 8.240 nan 0.000 0.480 96 D N 2.778 123.283 120.400 0.175 0.000 2.149 96 D HA -0.072 4.568 4.640 -0.000 0.000 0.198 96 D C 1.748 178.129 176.300 0.134 0.000 0.990 96 D CA 1.998 56.065 54.000 0.112 0.000 0.839 96 D CB -0.412 40.420 40.800 0.054 0.000 0.948 96 D HN 0.714 nan 8.370 nan 0.000 0.460 97 T N -1.787 112.885 114.554 0.196 0.000 3.355 97 T HA 0.232 4.582 4.350 -0.000 0.000 0.276 97 T C 0.944 175.782 174.700 0.230 0.000 1.003 97 T CA -0.442 61.775 62.100 0.196 0.000 0.943 97 T CB -0.212 68.754 68.868 0.164 0.000 1.158 97 T HN -0.126 nan 8.240 nan 0.000 0.513 98 L N 1.079 122.452 121.223 0.251 0.000 2.599 98 L HA 0.308 4.648 4.340 -0.000 0.000 0.230 98 L C 1.027 177.915 176.870 0.030 0.000 1.141 98 L CA 0.977 55.860 54.840 0.073 0.000 0.877 98 L CB -0.337 41.801 42.059 0.132 0.000 1.009 98 L HN 0.171 nan 8.230 nan 0.000 0.447 99 D N -0.794 119.668 120.400 0.102 0.000 2.162 99 D HA -0.095 4.545 4.640 -0.000 0.000 0.205 99 D C 1.866 178.166 176.300 -0.001 0.000 0.964 99 D CA 0.932 54.970 54.000 0.064 0.000 0.847 99 D CB 0.298 41.139 40.800 0.068 0.000 0.988 99 D HN 0.316 nan 8.370 nan 0.000 0.480 100 E N 0.394 120.595 120.200 0.002 0.000 2.011 100 E HA -0.000 4.350 4.350 -0.000 0.000 0.191 100 E C 2.167 178.741 176.600 -0.045 0.000 0.980 100 E CA 0.825 57.239 56.400 0.024 0.000 0.814 100 E CB -0.325 29.398 29.700 0.037 0.000 0.775 100 E HN -0.075 nan 8.360 nan 0.000 0.454 101 S N 1.312 116.898 115.700 -0.189 0.000 2.401 101 S HA -0.199 4.271 4.470 -0.000 0.000 0.236 101 S C -0.825 173.470 174.600 -0.508 0.000 1.058 101 S CA 2.235 60.221 58.200 -0.355 0.000 1.151 101 S CB -1.500 61.332 63.200 -0.614 0.000 1.049 101 S HN 0.174 nan 8.310 nan 0.000 0.432 102 P HA -0.104 nan 4.420 nan 0.000 0.216 102 P C 1.244 178.419 177.300 -0.209 0.000 1.150 102 P CA 0.992 63.553 63.100 -0.899 0.000 0.837 102 P CB -0.089 31.131 31.700 -0.799 0.000 0.786 103 Y N -0.909 119.257 120.300 -0.224 0.000 2.293 103 Y HA -0.144 4.406 4.550 -0.000 0.000 0.291 103 Y C 2.141 177.995 175.900 -0.077 0.000 1.137 103 Y CA 0.945 58.967 58.100 -0.130 0.000 1.202 103 Y CB -1.008 37.379 38.460 -0.121 0.000 0.990 103 Y HN -0.160 nan 8.280 nan 0.000 0.537 104 F N -0.199 119.617 119.950 -0.224 0.000 2.102 104 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 104 F C 1.934 177.608 175.800 -0.209 0.000 1.105 104 F CA 1.490 59.335 58.000 -0.259 0.000 1.239 104 F CB -0.407 38.506 39.000 -0.145 0.000 0.991 104 F HN -0.029 nan 8.300 nan 0.000 0.474 105 L N 0.311 121.637 121.223 0.172 0.000 2.141 105 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 105 L C 1.965 178.842 176.870 0.011 0.000 1.094 105 L CA 1.512 56.443 54.840 0.151 0.000 0.763 105 L CB -1.793 40.450 42.059 0.307 0.000 0.908 105 L HN 0.271 nan 8.230 nan 0.000 0.437 106 N N 0.212 118.878 118.700 -0.057 0.000 2.364 106 N HA -0.156 4.584 4.740 -0.000 0.000 0.183 106 N C 1.662 177.117 175.510 -0.092 0.000 1.022 106 N CA 0.984 54.001 53.050 -0.055 0.000 0.883 106 N CB 0.102 38.554 38.487 -0.059 0.000 0.965 106 N HN 0.330 nan 8.380 nan 0.000 0.438 107 L N -1.681 119.382 121.223 -0.266 0.000 2.515 107 L HA 0.178 4.518 4.340 -0.000 0.000 0.223 107 L C 1.651 178.418 176.870 -0.172 0.000 1.079 107 L CA 0.937 55.627 54.840 -0.251 0.000 0.857 107 L CB 0.010 41.688 42.059 -0.635 0.000 1.050 107 L HN 0.233 nan 8.230 nan 0.000 0.476 108 T N -4.111 110.311 114.554 -0.219 0.000 3.001 108 T HA 0.194 4.544 4.350 -0.000 0.000 0.251 108 T C 0.679 175.363 174.700 -0.027 0.000 1.040 108 T CA -0.117 61.896 62.100 -0.145 0.000 0.985 108 T CB -0.009 68.715 68.868 -0.240 0.000 1.011 108 T HN -0.106 nan 8.240 nan 0.000 0.509 109 V N 2.970 122.888 119.914 0.006 0.000 2.572 109 V HA 0.258 4.378 4.120 -0.000 0.000 0.291 109 V C 0.693 176.804 176.094 0.030 0.000 1.039 109 V CA -0.154 62.167 62.300 0.035 0.000 1.055 109 V CB 0.925 32.783 31.823 0.058 0.000 0.969 109 V HN 0.299 nan 8.190 nan 0.000 0.482 110 K N 2.779 123.193 120.400 0.023 0.000 2.593 110 K HA 0.316 4.636 4.320 -0.000 0.000 0.208 110 K C 0.064 176.672 176.600 0.014 0.000 1.051 110 K CA 0.113 56.409 56.287 0.015 0.000 1.111 110 K CB 0.993 33.497 32.500 0.006 0.000 0.849 110 K HN 0.596 nan 8.250 nan 0.000 0.479 111 S N 1.076 116.789 115.700 0.023 0.000 2.569 111 S HA 0.226 4.696 4.470 -0.000 0.000 0.280 111 S C -0.009 174.609 174.600 0.031 0.000 1.111 111 S CA -0.643 57.569 58.200 0.019 0.000 0.887 111 S CB 1.303 64.512 63.200 0.015 0.000 1.095 111 S HN 0.285 nan 8.310 nan 0.000 0.476 112 D N 2.077 122.492 120.400 0.024 0.000 2.349 112 D HA 0.063 4.703 4.640 -0.000 0.000 0.215 112 D C -0.043 176.272 176.300 0.024 0.000 1.016 112 D CA 0.144 54.164 54.000 0.033 0.000 0.870 112 D CB -0.093 40.720 40.800 0.022 0.000 0.917 112 D HN 0.391 nan 8.370 nan 0.000 0.524 113 K N 1.485 121.894 120.400 0.016 0.000 2.382 113 K HA 0.211 4.531 4.320 -0.000 0.000 0.275 113 K C -2.418 174.189 176.600 0.012 0.000 1.009 113 K CA -1.455 54.837 56.287 0.008 0.000 0.970 113 K CB 0.265 32.766 32.500 0.002 0.000 0.934 113 K HN 0.025 nan 8.250 nan 0.000 0.479 114 P HA -0.019 nan 4.420 nan 0.000 0.263 114 P C -0.962 176.341 177.300 0.004 0.000 1.195 114 P CA -0.059 63.048 63.100 0.012 0.000 0.762 114 P CB 0.522 32.230 31.700 0.014 0.000 0.799 115 V N 5.557 125.482 119.914 0.018 0.000 2.350 115 V HA 0.230 4.350 4.120 -0.000 0.000 0.285 115 V C 0.019 176.126 176.094 0.021 0.000 1.014 115 V CA -0.536 61.763 62.300 -0.003 0.000 0.831 115 V CB 1.869 33.715 31.823 0.037 0.000 1.000 115 V HN 0.205 nan 8.190 nan 0.000 0.433 116 V N 5.817 125.703 119.914 -0.047 0.000 2.378 116 V HA 0.473 4.593 4.120 -0.000 0.000 0.288 116 V C -0.339 175.708 176.094 -0.078 0.000 1.016 116 V CA -0.540 61.759 62.300 -0.001 0.000 0.840 116 V CB 1.310 33.130 31.823 -0.004 0.000 0.994 116 V HN 0.628 nan 8.190 nan 0.000 0.431 117 F N 3.746 123.672 119.950 -0.040 0.000 2.399 117 F HA 0.606 5.133 4.527 -0.000 0.000 0.342 117 F C 0.300 176.062 175.800 -0.065 0.000 1.106 117 F CA 0.063 58.029 58.000 -0.058 0.000 1.196 117 F CB 1.653 40.590 39.000 -0.105 0.000 1.163 117 F HN 0.316 nan 8.300 nan 0.000 0.547 118 V N 2.592 122.567 119.914 0.102 0.000 2.971 118 V HA 0.935 5.055 4.120 -0.000 0.000 0.309 118 V C -1.228 174.905 176.094 0.066 0.000 1.130 118 V CA -0.362 61.964 62.300 0.044 0.000 0.964 118 V CB 1.785 33.617 31.823 0.014 0.000 1.029 118 V HN 0.997 nan 8.190 nan 0.000 0.427 119 A N 4.032 126.871 122.820 0.032 0.000 2.568 119 A HA 1.077 5.397 4.320 -0.000 0.000 0.291 119 A C -0.940 176.682 177.584 0.063 0.000 1.159 119 A CA -0.242 51.833 52.037 0.063 0.000 0.679 119 A CB 1.686 20.735 19.000 0.081 0.000 1.285 119 A HN 2.274 nan 8.150 nan 0.000 0.428 120 A N -0.352 122.518 122.820 0.084 0.000 2.455 120 A HA 0.619 4.939 4.320 -0.000 0.000 0.300 120 A C -0.040 177.604 177.584 0.100 0.000 1.040 120 A CA -0.464 51.621 52.037 0.081 0.000 0.697 120 A CB 1.003 20.037 19.000 0.056 0.000 1.265 120 A HN 0.698 nan 8.150 nan 0.000 0.407 121 M N 0.702 120.364 119.600 0.104 0.000 2.556 121 M HA 0.152 4.632 4.480 -0.000 0.000 0.245 121 M C 0.449 176.784 176.300 0.059 0.000 1.128 121 M CA 0.995 56.352 55.300 0.095 0.000 1.069 121 M CB -0.727 31.934 32.600 0.101 0.000 1.469 121 M HN 0.679 nan 8.290 nan 0.000 0.494 122 R N 0.585 121.114 120.500 0.049 0.000 2.686 122 R HA 0.437 4.777 4.340 -0.000 0.000 0.286 122 R C -2.451 173.866 176.300 0.029 0.000 0.969 122 R CA -1.703 54.417 56.100 0.033 0.000 0.898 122 R CB 1.553 31.870 30.300 0.027 0.000 1.183 122 R HN -0.081 nan 8.270 nan 0.000 0.456 123 P HA -0.050 nan 4.420 nan 0.000 0.268 123 P C 0.107 177.416 177.300 0.015 0.000 1.208 123 P CA 0.149 63.259 63.100 0.017 0.000 0.777 123 P CB 0.708 32.415 31.700 0.011 0.000 0.875 124 A N 2.416 125.244 122.820 0.014 0.000 2.076 124 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 124 A C 1.691 179.281 177.584 0.009 0.000 1.160 124 A CA 2.214 54.258 52.037 0.012 0.000 0.653 124 A CB -1.578 17.428 19.000 0.011 0.000 0.801 124 A HN 0.679 nan 8.150 nan 0.000 0.455 125 T N -3.213 111.345 114.554 0.007 0.000 3.122 125 T HA 0.611 4.961 4.350 -0.000 0.000 0.250 125 T C 0.590 175.293 174.700 0.005 0.000 1.067 125 T CA 0.328 62.431 62.100 0.005 0.000 0.966 125 T CB -0.230 68.640 68.868 0.003 0.000 1.002 125 T HN 0.550 nan 8.240 nan 0.000 0.542 126 A N 1.438 124.262 122.820 0.007 0.000 2.304 126 A HA 0.679 4.999 4.320 -0.000 0.000 0.271 126 A C 0.294 177.881 177.584 0.006 0.000 1.091 126 A CA -0.901 51.140 52.037 0.007 0.000 0.812 126 A CB 0.092 19.098 19.000 0.010 0.000 1.056 126 A HN 0.574 nan 8.150 nan 0.000 0.489 127 I N 1.185 121.757 120.570 0.004 0.000 2.598 127 I HA 0.065 4.235 4.170 -0.000 0.000 0.284 127 I C 0.497 176.616 176.117 0.004 0.000 1.140 127 I CA 0.555 61.857 61.300 0.003 0.000 1.420 127 I CB 0.122 38.123 38.000 0.002 0.000 1.387 127 I HN 0.728 nan 8.210 nan 0.000 0.553 128 S N 3.815 119.516 115.700 0.002 0.000 3.783 128 S HA -0.166 4.304 4.470 -0.000 0.000 0.360 128 S C 0.379 174.984 174.600 0.007 0.000 1.006 128 S CA 0.319 58.521 58.200 0.003 0.000 1.115 128 S CB -1.146 62.056 63.200 0.002 0.000 0.893 128 S HN 0.917 nan 8.310 nan 0.000 0.475 129 A N 1.405 124.230 122.820 0.008 0.000 2.520 129 A HA 0.367 4.687 4.320 -0.000 0.000 0.245 129 A C 1.310 178.904 177.584 0.017 0.000 1.072 129 A CA 0.290 52.336 52.037 0.014 0.000 0.761 129 A CB 0.247 19.255 19.000 0.013 0.000 1.004 129 A HN 0.585 nan 8.150 nan 0.000 0.499 130 D N 3.029 123.445 120.400 0.026 0.000 2.277 130 D HA -0.046 4.594 4.640 -0.000 0.000 0.208 130 D C 1.534 177.854 176.300 0.034 0.000 0.962 130 D CA 1.074 55.093 54.000 0.030 0.000 0.865 130 D CB -0.825 40.000 40.800 0.042 0.000 0.939 130 D HN 0.548 nan 8.370 nan 0.000 0.510 131 G N 2.218 111.038 108.800 0.034 0.000 2.553 131 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 131 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 131 G C -0.539 174.383 174.900 0.038 0.000 1.195 131 G CA 1.218 46.340 45.100 0.035 0.000 0.779 131 G HN 0.335 nan 8.290 nan 0.000 0.577 132 P HA -0.163 nan 4.420 nan 0.000 0.216 132 P C 2.007 179.342 177.300 0.057 0.000 1.157 132 P CA 1.678 64.800 63.100 0.037 0.000 0.880 132 P CB -0.129 31.580 31.700 0.016 0.000 0.791 133 M N -0.968 118.656 119.600 0.040 0.000 2.200 133 M HA -0.062 4.418 4.480 -0.000 0.000 0.265 133 M C 1.416 177.775 176.300 0.097 0.000 1.066 133 M CA 1.706 57.038 55.300 0.054 0.000 1.127 133 M CB -1.191 31.417 32.600 0.014 0.000 1.379 133 M HN -0.222 nan 8.290 nan 0.000 0.420 134 N N 0.248 118.987 118.700 0.065 0.000 2.120 134 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 134 N C 1.612 177.157 175.510 0.057 0.000 1.024 134 N CA 1.388 54.470 53.050 0.053 0.000 0.852 134 N CB -0.701 37.809 38.487 0.038 0.000 1.003 134 N HN 0.351 nan 8.380 nan 0.000 0.424 135 L N 0.001 121.263 121.223 0.065 0.000 2.056 135 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 135 L C 2.113 179.022 176.870 0.065 0.000 1.078 135 L CA 1.440 56.311 54.840 0.051 0.000 0.749 135 L CB -0.961 41.128 42.059 0.049 0.000 0.901 135 L HN 0.178 nan 8.230 nan 0.000 0.433 136 Y N 0.104 120.399 120.300 -0.009 0.000 2.097 136 Y HA -0.183 4.367 4.550 -0.000 0.000 0.282 136 Y C 2.297 178.189 175.900 -0.013 0.000 1.152 136 Y CA 2.160 60.253 58.100 -0.011 0.000 1.136 136 Y CB -0.787 37.667 38.460 -0.009 0.000 0.975 136 Y HN 0.214 nan 8.280 nan 0.000 0.498 137 G N -0.324 108.536 108.800 0.099 0.000 2.418 137 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 137 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 137 G C 1.785 176.646 174.900 -0.066 0.000 1.158 137 G CA 1.010 46.111 45.100 0.001 0.000 0.771 137 G HN 0.638 nan 8.290 nan 0.000 0.545 138 A N 0.226 123.024 122.820 -0.037 0.000 1.865 138 A HA 0.017 4.337 4.320 -0.000 0.000 0.217 138 A C 2.621 180.162 177.584 -0.072 0.000 1.191 138 A CA 2.022 54.035 52.037 -0.040 0.000 0.623 138 A CB -0.793 18.193 19.000 -0.024 0.000 0.826 138 A HN 0.280 nan 8.150 nan 0.000 0.444 139 V N 0.355 120.206 119.914 -0.105 0.000 2.343 139 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 139 V C 2.546 178.545 176.094 -0.160 0.000 1.051 139 V CA 2.395 64.620 62.300 -0.125 0.000 1.036 139 V CB -0.705 31.037 31.823 -0.135 0.000 0.654 139 V HN 0.698 nan 8.190 nan 0.000 0.451 140 K N 0.033 120.284 120.400 -0.249 0.000 2.032 140 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 140 K C 2.084 178.614 176.600 -0.117 0.000 1.048 140 K CA 1.796 57.937 56.287 -0.244 0.000 0.927 140 K CB -0.214 32.079 32.500 -0.345 0.000 0.712 140 K HN 0.325 nan 8.250 nan 0.000 0.441 141 V N 1.225 121.091 119.914 -0.079 0.000 2.295 141 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 141 V C 2.419 178.522 176.094 0.016 0.000 1.049 141 V CA 2.025 64.322 62.300 -0.004 0.000 1.024 141 V CB -0.655 31.180 31.823 0.020 0.000 0.648 141 V HN 0.514 nan 8.190 nan 0.000 0.447 142 A N -0.359 122.451 122.820 -0.016 0.000 2.015 142 A HA 0.050 4.370 4.320 -0.000 0.000 0.219 142 A C 2.246 179.816 177.584 -0.022 0.000 1.163 142 A CA 1.671 53.698 52.037 -0.016 0.000 0.646 142 A CB -0.464 18.515 19.000 -0.035 0.000 0.806 142 A HN 0.568 nan 8.150 nan 0.000 0.448 143 A N -0.823 121.974 122.820 -0.039 0.000 2.132 143 A HA 0.134 4.454 4.320 -0.000 0.000 0.213 143 A C 0.791 178.361 177.584 -0.024 0.000 1.154 143 A CA 0.500 52.514 52.037 -0.039 0.000 0.753 143 A CB -0.162 18.800 19.000 -0.062 0.000 0.826 143 A HN 0.386 nan 8.150 nan 0.000 0.469 144 D N -0.238 120.157 120.400 -0.008 0.000 2.308 144 D HA 0.306 4.946 4.640 -0.000 0.000 0.251 144 D C 0.664 176.975 176.300 0.019 0.000 1.127 144 D CA -0.032 53.975 54.000 0.012 0.000 0.876 144 D CB 1.209 42.036 40.800 0.045 0.000 1.176 144 D HN -0.077 nan 8.370 nan 0.000 0.446 145 K N 2.118 122.523 120.400 0.009 0.000 2.365 145 K HA -0.054 4.266 4.320 -0.000 0.000 0.199 145 K C 1.262 177.861 176.600 -0.003 0.000 1.045 145 K CA 0.393 56.680 56.287 0.001 0.000 0.962 145 K CB -0.053 32.446 32.500 -0.003 0.000 0.759 145 K HN 0.250 nan 8.250 nan 0.000 0.469 146 N N -0.257 118.452 118.700 0.015 0.000 2.467 146 N HA -0.016 4.724 4.740 -0.000 0.000 0.184 146 N C 0.183 175.635 175.510 -0.096 0.000 1.106 146 N CA 0.459 53.504 53.050 -0.008 0.000 0.892 146 N CB 0.168 38.691 38.487 0.059 0.000 0.969 146 N HN -0.073 nan 8.380 nan 0.000 0.454 147 S N -0.182 115.507 115.700 -0.018 0.000 2.710 147 S HA 0.220 4.690 4.470 -0.000 0.000 0.224 147 S C 0.288 174.845 174.600 -0.072 0.000 0.948 147 S CA -0.198 57.971 58.200 -0.051 0.000 0.949 147 S CB 0.162 63.442 63.200 0.133 0.000 0.778 147 S HN 0.248 nan 8.310 nan 0.000 0.498 148 R N 0.408 120.865 120.500 -0.072 0.000 2.457 148 R HA 0.489 4.829 4.340 -0.000 0.000 0.284 148 R C 1.104 177.381 176.300 -0.038 0.000 1.024 148 R CA 0.161 56.239 56.100 -0.038 0.000 1.025 148 R CB 0.610 30.897 30.300 -0.021 0.000 1.063 148 R HN 0.199 nan 8.270 nan 0.000 0.493 149 G N 1.700 110.508 108.800 0.012 0.000 2.198 149 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.260 149 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.260 149 G C 0.499 175.458 174.900 0.099 0.000 1.025 149 G CA 0.343 45.489 45.100 0.076 0.000 0.769 149 G HN 0.660 nan 8.290 nan 0.000 0.507 150 R N -0.305 120.185 120.500 -0.017 0.000 2.437 150 R HA 0.464 4.804 4.340 -0.000 0.000 0.257 150 R C 1.436 177.533 176.300 -0.339 0.000 0.927 150 R CA 0.390 56.409 56.100 -0.136 0.000 1.078 150 R CB 0.621 30.820 30.300 -0.170 0.000 1.161 150 R HN 1.469 nan 8.270 nan 0.000 0.529 151 G N 0.843 109.438 108.800 -0.341 0.000 2.784 151 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.369 151 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.369 151 G C -0.394 174.444 174.900 -0.103 0.000 1.362 151 G CA -0.801 44.068 45.100 -0.385 0.000 0.858 151 G HN -0.005 nan 8.290 nan 0.000 0.537 152 V N 0.920 120.816 119.914 -0.030 0.000 2.585 152 V HA 0.409 4.529 4.120 -0.000 0.000 0.296 152 V C 1.135 177.267 176.094 0.063 0.000 1.035 152 V CA 0.369 62.708 62.300 0.064 0.000 1.084 152 V CB 0.620 32.516 31.823 0.121 0.000 0.953 152 V HN 0.639 nan 8.190 nan 0.000 0.483 153 L N 5.344 126.634 121.223 0.113 0.000 2.330 153 L HA 0.729 5.069 4.340 -0.000 0.000 0.271 153 L C -0.653 176.299 176.870 0.137 0.000 1.013 153 L CA -0.879 54.029 54.840 0.112 0.000 0.816 153 L CB 1.979 44.108 42.059 0.115 0.000 1.287 153 L HN 0.293 nan 8.230 nan 0.000 0.435 154 V N 2.430 122.399 119.914 0.092 0.000 2.443 154 V HA 0.378 4.498 4.120 -0.000 0.000 0.293 154 V C -0.409 175.692 176.094 0.012 0.000 1.021 154 V CA -0.570 61.754 62.300 0.040 0.000 0.848 154 V CB 2.099 33.887 31.823 -0.058 0.000 0.998 154 V HN 0.426 nan 8.190 nan 0.000 0.424 155 V N 7.021 126.932 119.914 -0.005 0.000 2.350 155 V HA 0.651 4.771 4.120 -0.000 0.000 0.285 155 V C -0.585 175.486 176.094 -0.039 0.000 1.014 155 V CA -0.308 61.982 62.300 -0.017 0.000 0.831 155 V CB 1.339 33.160 31.823 -0.002 0.000 1.000 155 V HN 0.664 nan 8.190 nan 0.000 0.433 156 L N 3.567 124.766 121.223 -0.040 0.000 2.505 156 L HA 0.574 4.914 4.340 -0.000 0.000 0.259 156 L C 0.215 177.086 176.870 0.003 0.000 0.952 156 L CA -0.478 54.359 54.840 -0.006 0.000 0.840 156 L CB 1.845 43.910 42.059 0.009 0.000 1.358 156 L HN 0.552 nan 8.230 nan 0.000 0.409 157 N N 1.975 120.685 118.700 0.017 0.000 2.740 157 N HA -0.218 4.522 4.740 -0.000 0.000 0.248 157 N C -0.208 175.271 175.510 -0.052 0.000 1.062 157 N CA 1.204 54.255 53.050 0.001 0.000 0.704 157 N CB -0.803 37.702 38.487 0.030 0.000 0.968 157 N HN 0.816 nan 8.380 nan 0.000 0.547 158 D N -3.045 117.327 120.400 -0.046 0.000 3.079 158 D HA -0.223 4.417 4.640 -0.000 0.000 0.214 158 D C -0.338 175.877 176.300 -0.141 0.000 1.145 158 D CA 1.126 55.088 54.000 -0.063 0.000 0.958 158 D CB -0.507 40.265 40.800 -0.047 0.000 1.117 158 D HN 0.511 nan 8.370 nan 0.000 0.416 159 R N 0.087 120.462 120.500 -0.209 0.000 2.668 159 R HA 0.721 5.061 4.340 -0.000 0.000 0.279 159 R C 0.502 176.696 176.300 -0.175 0.000 0.976 159 R CA -0.707 55.165 56.100 -0.380 0.000 0.978 159 R CB 1.036 30.815 30.300 -0.870 0.000 1.133 159 R HN 0.081 nan 8.270 nan 0.000 0.484 160 I N 0.995 121.508 120.570 -0.096 0.000 2.437 160 I HA 0.357 4.527 4.170 -0.000 0.000 0.279 160 I C 0.499 176.742 176.117 0.211 0.000 1.028 160 I CA -0.628 60.705 61.300 0.054 0.000 1.142 160 I CB 1.936 39.959 38.000 0.037 0.000 1.266 160 I HN 0.540 nan 8.210 nan 0.000 0.461 161 G N 2.949 111.895 108.800 0.244 0.000 2.441 161 G HA2 0.448 4.408 3.960 -0.000 0.000 0.334 161 G HA3 0.448 4.408 3.960 -0.000 0.000 0.334 161 G C -0.638 174.376 174.900 0.191 0.000 1.161 161 G CA -0.408 44.878 45.100 0.311 0.000 0.935 161 G HN 0.448 nan 8.290 nan 0.000 0.488 162 S N -0.294 115.517 115.700 0.185 0.000 2.565 162 S HA 0.413 4.883 4.470 -0.000 0.000 0.276 162 S C 1.614 176.228 174.600 0.022 0.000 1.326 162 S CA 0.171 58.420 58.200 0.082 0.000 1.045 162 S CB 1.066 64.307 63.200 0.069 0.000 0.918 162 S HN 1.086 nan 8.310 nan 0.000 0.505 163 A N 4.190 126.999 122.820 -0.018 0.000 2.121 163 A HA -0.003 4.317 4.320 -0.000 0.000 0.218 163 A C 2.011 179.577 177.584 -0.031 0.000 1.154 163 A CA 1.341 53.371 52.037 -0.012 0.000 0.679 163 A CB -0.433 18.572 19.000 0.009 0.000 0.795 163 A HN 0.816 nan 8.150 nan 0.000 0.458 164 R N -1.444 118.943 120.500 -0.187 0.000 2.161 164 R HA 0.110 4.450 4.340 -0.000 0.000 0.213 164 R C 0.689 176.638 176.300 -0.587 0.000 1.055 164 R CA 1.524 57.338 56.100 -0.477 0.000 0.996 164 R CB -0.402 29.478 30.300 -0.700 0.000 0.901 164 R HN 0.451 nan 8.270 nan 0.000 0.456 165 F N -1.461 118.465 119.950 -0.040 0.000 2.667 165 F HA 0.372 4.899 4.527 -0.000 0.000 0.288 165 F C 0.502 176.287 175.800 -0.026 0.000 1.086 165 F CA -1.043 56.928 58.000 -0.047 0.000 1.297 165 F CB -0.244 38.735 39.000 -0.035 0.000 1.059 165 F HN -0.178 nan 8.300 nan 0.000 0.624 166 I N 1.561 122.239 120.570 0.179 0.000 2.648 166 I HA 0.273 4.443 4.170 -0.000 0.000 0.284 166 I C 0.407 176.645 176.117 0.201 0.000 1.153 166 I CA 0.101 61.515 61.300 0.191 0.000 1.426 166 I CB 0.220 38.350 38.000 0.218 0.000 1.381 166 I HN 0.195 nan 8.210 nan 0.000 0.571 167 S N 5.806 121.648 115.700 0.237 0.000 2.570 167 S HA 0.452 4.922 4.470 -0.000 0.000 0.270 167 S C -0.723 173.872 174.600 -0.009 0.000 1.149 167 S CA -1.178 57.132 58.200 0.183 0.000 0.837 167 S CB 1.072 64.306 63.200 0.057 0.000 1.124 167 S HN 0.593 nan 8.310 nan 0.000 0.465 168 K N 1.456 121.675 120.400 -0.300 0.000 2.315 168 K HA 0.226 4.546 4.320 -0.000 0.000 0.291 168 K C 1.088 177.487 176.600 -0.334 0.000 1.074 168 K CA 0.403 56.221 56.287 -0.782 0.000 0.936 168 K CB 0.009 32.086 32.500 -0.705 0.000 1.049 168 K HN 0.815 nan 8.250 nan 0.000 0.471 169 T N 0.484 114.879 114.554 -0.266 0.000 3.081 169 T HA 0.058 4.408 4.350 -0.000 0.000 0.250 169 T C 0.420 175.052 174.700 -0.113 0.000 1.100 169 T CA -0.244 61.777 62.100 -0.132 0.000 1.038 169 T CB 0.027 68.850 68.868 -0.075 0.000 0.962 169 T HN 0.411 nan 8.240 nan 0.000 0.516 170 N N -0.197 118.414 118.700 -0.150 0.000 2.235 170 N HA 0.550 5.290 4.740 -0.000 0.000 0.293 170 N C 0.860 176.303 175.510 -0.112 0.000 1.083 170 N CA 0.061 53.050 53.050 -0.102 0.000 0.801 170 N CB 2.161 40.606 38.487 -0.070 0.000 1.559 170 N HN 0.052 nan 8.380 nan 0.000 0.472 171 A N 1.812 124.586 122.820 -0.075 0.000 1.972 171 A HA -0.018 4.302 4.320 -0.000 0.000 0.219 171 A C 1.047 178.602 177.584 -0.048 0.000 1.169 171 A CA 1.705 53.704 52.037 -0.063 0.000 0.635 171 A CB -0.006 18.965 19.000 -0.047 0.000 0.810 171 A HN 0.599 nan 8.150 nan 0.000 0.446 172 S N -1.555 114.123 115.700 -0.037 0.000 2.993 172 S HA 0.131 4.601 4.470 -0.000 0.000 0.257 172 S C 0.322 174.919 174.600 -0.005 0.000 0.997 172 S CA 0.160 58.350 58.200 -0.017 0.000 1.191 172 S CB 0.296 63.489 63.200 -0.012 0.000 1.143 172 S HN 0.762 nan 8.310 nan 0.000 0.655 173 T N -0.273 114.274 114.554 -0.011 0.000 2.902 173 T HA 0.604 4.954 4.350 -0.000 0.000 0.280 173 T C 1.220 175.938 174.700 0.030 0.000 0.992 173 T CA -0.768 61.336 62.100 0.006 0.000 1.015 173 T CB 0.730 69.600 68.868 0.002 0.000 1.044 173 T HN 0.030 nan 8.240 nan 0.000 0.520 174 L N 0.578 121.827 121.223 0.043 0.000 2.156 174 L HA 0.032 4.372 4.340 -0.000 0.000 0.208 174 L C 1.948 178.876 176.870 0.097 0.000 1.095 174 L CA 1.202 56.084 54.840 0.070 0.000 0.770 174 L CB -0.356 41.734 42.059 0.052 0.000 0.914 174 L HN 0.820 nan 8.230 nan 0.000 0.439 175 D N -2.089 118.357 120.400 0.076 0.000 2.358 175 D HA -0.089 4.551 4.640 -0.000 0.000 0.224 175 D C 1.653 178.015 176.300 0.104 0.000 1.123 175 D CA 0.299 54.359 54.000 0.100 0.000 0.833 175 D CB 0.009 40.854 40.800 0.075 0.000 0.946 175 D HN -0.014 nan 8.370 nan 0.000 0.505 176 T N -0.264 114.321 114.554 0.052 0.000 2.737 176 T HA -0.159 4.191 4.350 -0.000 0.000 0.269 176 T C 0.301 174.916 174.700 -0.141 0.000 1.040 176 T CA 0.707 62.754 62.100 -0.088 0.000 1.142 176 T CB -0.545 68.188 68.868 -0.226 0.000 0.861 176 T HN 0.104 nan 8.240 nan 0.000 0.456 177 F N 2.807 122.818 119.950 0.102 0.000 2.468 177 F HA 0.415 4.942 4.527 -0.000 0.000 0.356 177 F C 0.736 176.661 175.800 0.208 0.000 1.167 177 F CA -0.155 57.925 58.000 0.132 0.000 1.135 177 F CB 0.336 39.418 39.000 0.136 0.000 1.197 177 F HN 0.010 nan 8.300 nan 0.000 0.569 178 K N 1.809 122.336 120.400 0.212 0.000 2.439 178 K HA 0.920 5.240 4.320 -0.000 0.000 0.260 178 K C -1.138 175.438 176.600 -0.039 0.000 1.032 178 K CA -1.446 54.886 56.287 0.076 0.000 0.882 178 K CB 2.307 34.830 32.500 0.039 0.000 1.420 178 K HN 0.336 nan 8.250 nan 0.000 0.455 179 A N 1.743 124.444 122.820 -0.198 0.000 3.005 179 A HA 0.289 4.609 4.320 -0.000 0.000 0.308 179 A C -2.254 175.210 177.584 -0.199 0.000 1.173 179 A CA -1.059 50.886 52.037 -0.153 0.000 0.796 179 A CB 0.317 19.240 19.000 -0.128 0.000 1.325 179 A HN 0.428 nan 8.150 nan 0.000 0.467 180 P HA -0.224 nan 4.420 nan 0.000 0.216 180 P C 0.839 178.062 177.300 -0.128 0.000 1.154 180 P CA 1.559 64.591 63.100 -0.113 0.000 0.865 180 P CB 0.398 32.055 31.700 -0.072 0.000 0.789 181 E N -0.729 119.382 120.200 -0.147 0.000 2.385 181 E HA -0.039 4.311 4.350 -0.000 0.000 0.194 181 E C 1.255 177.706 176.600 -0.249 0.000 1.013 181 E CA 0.692 56.993 56.400 -0.165 0.000 0.866 181 E CB 0.121 29.735 29.700 -0.143 0.000 0.832 181 E HN 0.421 nan 8.360 nan 0.000 0.500 182 E N -0.527 119.475 120.200 -0.330 0.000 2.514 182 E HA 0.251 4.601 4.350 -0.000 0.000 0.215 182 E C 0.852 177.286 176.600 -0.277 0.000 0.946 182 E CA 0.455 56.586 56.400 -0.448 0.000 1.038 182 E CB 0.912 30.003 29.700 -1.014 0.000 1.069 182 E HN 0.181 nan 8.360 nan 0.000 0.503 183 G N 0.480 109.114 108.800 -0.277 0.000 2.575 183 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.267 183 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.267 183 G C -0.738 173.941 174.900 -0.368 0.000 1.264 183 G CA -0.017 44.892 45.100 -0.319 0.000 0.935 183 G HN 0.134 nan 8.290 nan 0.000 0.568 184 Y N -0.766 119.572 120.300 0.064 0.000 2.528 184 Y HA 0.636 5.186 4.550 -0.000 0.000 0.335 184 Y C 1.580 177.551 175.900 0.118 0.000 1.093 184 Y CA -0.858 57.299 58.100 0.096 0.000 1.134 184 Y CB 1.465 39.971 38.460 0.077 0.000 1.253 184 Y HN 0.372 nan 8.280 nan 0.000 0.478 185 L N 1.153 122.573 121.223 0.327 0.000 2.217 185 L HA 0.187 4.527 4.340 -0.000 0.000 0.211 185 L C 0.930 178.003 176.870 0.339 0.000 1.107 185 L CA 1.027 56.050 54.840 0.305 0.000 0.783 185 L CB -0.304 41.942 42.059 0.311 0.000 0.919 185 L HN 0.851 nan 8.230 nan 0.000 0.442 186 G N -0.972 107.966 108.800 0.230 0.000 2.451 186 G HA2 0.474 4.434 3.960 -0.000 0.000 0.292 186 G HA3 0.474 4.434 3.960 -0.000 0.000 0.292 186 G C -1.706 173.170 174.900 -0.039 0.000 1.427 186 G CA -0.012 45.112 45.100 0.040 0.000 0.792 186 G HN -0.153 nan 8.290 nan 0.000 0.498 187 V N -2.385 117.488 119.914 -0.069 0.000 3.102 187 V HA 0.851 4.971 4.120 -0.000 0.000 0.312 187 V C -0.529 175.551 176.094 -0.023 0.000 1.135 187 V CA -1.275 60.982 62.300 -0.073 0.000 1.022 187 V CB 1.992 33.780 31.823 -0.057 0.000 1.056 187 V HN 0.788 nan 8.190 nan 0.000 0.436 188 I N 3.707 124.265 120.570 -0.020 0.000 2.405 188 I HA 0.493 4.663 4.170 -0.000 0.000 0.280 188 I C -1.119 175.043 176.117 0.076 0.000 1.027 188 I CA -0.259 61.060 61.300 0.030 0.000 1.161 188 I CB 1.280 39.282 38.000 0.002 0.000 1.300 188 I HN 0.382 nan 8.210 nan 0.000 0.463 189 I N 4.552 125.228 120.570 0.177 0.000 2.436 189 I HA 0.350 4.520 4.170 -0.000 0.000 0.289 189 I C 0.996 177.221 176.117 0.180 0.000 1.010 189 I CA -0.584 60.798 61.300 0.137 0.000 1.098 189 I CB 1.250 39.274 38.000 0.040 0.000 1.266 189 I HN 0.802 nan 8.210 nan 0.000 0.434 190 G N 5.212 114.070 108.800 0.097 0.000 2.366 190 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.299 190 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.299 190 G C 0.535 175.488 174.900 0.088 0.000 1.020 190 G CA 0.844 45.993 45.100 0.081 0.000 1.026 190 G HN 0.935 nan 8.290 nan 0.000 0.512 191 D N -1.793 118.665 120.400 0.097 0.000 2.837 191 D HA -0.166 4.474 4.640 -0.000 0.000 0.230 191 D C 0.422 176.760 176.300 0.063 0.000 1.152 191 D CA 2.125 56.199 54.000 0.122 0.000 0.736 191 D CB -0.822 40.047 40.800 0.114 0.000 1.084 191 D HN 0.900 nan 8.370 nan 0.000 0.429 192 K N -0.041 120.381 120.400 0.037 0.000 2.468 192 K HA 0.524 4.844 4.320 -0.000 0.000 0.252 192 K C -0.161 176.321 176.600 -0.197 0.000 0.932 192 K CA -0.878 55.338 56.287 -0.118 0.000 0.794 192 K CB 1.704 34.083 32.500 -0.201 0.000 1.241 192 K HN 0.020 nan 8.250 nan 0.000 0.428 193 I N 2.983 123.370 120.570 -0.305 0.000 2.342 193 I HA 0.215 4.385 4.170 -0.000 0.000 0.291 193 I C -0.874 174.965 176.117 -0.463 0.000 1.010 193 I CA -0.554 60.562 61.300 -0.307 0.000 1.308 193 I CB 0.448 38.289 38.000 -0.265 0.000 1.400 193 I HN 0.465 nan 8.210 nan 0.000 0.488 194 Y N 5.916 126.084 120.300 -0.220 0.000 2.555 194 Y HA 0.368 4.918 4.550 -0.000 0.000 0.326 194 Y C -0.522 175.278 175.900 -0.168 0.000 0.984 194 Y CA -0.637 57.386 58.100 -0.128 0.000 1.298 194 Y CB 0.575 38.997 38.460 -0.063 0.000 1.094 194 Y HN 0.375 nan 8.280 nan 0.000 0.500 195 Y N 2.250 122.626 120.300 0.126 0.000 2.319 195 Y HA 0.140 4.690 4.550 -0.000 0.000 0.328 195 Y C 1.181 177.148 175.900 0.111 0.000 1.133 195 Y CA 0.365 58.528 58.100 0.103 0.000 1.265 195 Y CB 1.139 39.637 38.460 0.063 0.000 1.218 195 Y HN 0.625 nan 8.280 nan 0.000 0.508 196 Q N 0.663 120.630 119.800 0.279 0.000 2.384 196 Q HA 0.118 4.458 4.340 -0.000 0.000 0.264 196 Q C -0.074 176.019 176.000 0.156 0.000 0.825 196 Q CA 0.401 56.315 55.803 0.185 0.000 0.984 196 Q CB 1.205 30.029 28.738 0.144 0.000 1.183 196 Q HN 0.785 nan 8.270 nan 0.000 0.537 197 T N -1.414 113.246 114.554 0.177 0.000 2.883 197 T HA 0.688 5.038 4.350 -0.000 0.000 0.296 197 T C -0.814 173.964 174.700 0.131 0.000 1.117 197 T CA -0.944 61.236 62.100 0.134 0.000 1.006 197 T CB 2.525 71.462 68.868 0.116 0.000 1.191 197 T HN -0.070 nan 8.240 nan 0.000 0.508 198 R N 0.215 120.777 120.500 0.103 0.000 2.750 198 R HA 0.569 4.909 4.340 -0.000 0.000 0.281 198 R C -1.104 175.269 176.300 0.122 0.000 0.972 198 R CA -1.092 55.059 56.100 0.085 0.000 0.912 198 R CB 1.943 32.277 30.300 0.057 0.000 1.187 198 R HN 0.592 nan 8.270 nan 0.000 0.464 199 L N 2.199 123.486 121.223 0.108 0.000 2.477 199 L HA 0.058 4.398 4.340 -0.000 0.000 0.272 199 L C 0.008 176.979 176.870 0.167 0.000 1.157 199 L CA 0.622 55.550 54.840 0.148 0.000 0.889 199 L CB 0.312 42.367 42.059 -0.007 0.000 1.158 199 L HN 0.524 nan 8.230 nan 0.000 0.473 200 D N 4.418 124.935 120.400 0.194 0.000 3.168 200 D HA 0.231 4.871 4.640 -0.000 0.000 0.255 200 D C -0.681 175.699 176.300 0.134 0.000 1.314 200 D CA 0.057 54.145 54.000 0.146 0.000 0.900 200 D CB -0.030 40.846 40.800 0.127 0.000 1.072 200 D HN 0.329 nan 8.370 nan 0.000 0.487 201 K N -0.536 119.942 120.400 0.130 0.000 2.509 201 K HA 0.367 4.687 4.320 -0.000 0.000 0.266 201 K C -0.787 175.829 176.600 0.027 0.000 0.987 201 K CA -1.010 55.317 56.287 0.068 0.000 0.868 201 K CB 1.823 34.364 32.500 0.069 0.000 1.421 201 K HN -0.199 nan 8.250 nan 0.000 0.444 202 V N 2.818 122.621 119.914 -0.185 0.000 2.572 202 V HA 0.145 4.265 4.120 -0.000 0.000 0.291 202 V C -0.056 175.967 176.094 -0.119 0.000 1.039 202 V CA 0.176 62.264 62.300 -0.353 0.000 1.055 202 V CB -0.366 30.941 31.823 -0.860 0.000 0.969 202 V HN 0.928 nan 8.190 nan 0.000 0.482 203 H N 0.633 119.667 119.070 -0.059 0.000 2.990 203 H HA 0.617 5.173 4.556 -0.000 0.000 0.336 203 H C 0.536 175.878 175.328 0.023 0.000 1.306 203 H CA -0.180 55.880 56.048 0.019 0.000 1.118 203 H CB 0.924 30.687 29.762 0.001 0.000 1.856 203 H HN 0.700 nan 8.280 nan 0.000 0.538 204 T N -1.737 112.934 114.554 0.195 0.000 13.082 204 T HA -0.431 3.919 4.350 -0.000 0.000 0.408 204 T C 1.880 176.597 174.700 0.028 0.000 1.453 204 T CA 4.004 66.174 62.100 0.118 0.000 2.302 204 T CB -2.558 66.421 68.868 0.185 0.000 2.735 204 T HN 1.418 nan 8.240 nan 0.000 0.568 205 T N 0.107 114.654 114.554 -0.012 0.000 2.803 205 T HA -0.067 4.283 4.350 -0.000 0.000 0.269 205 T C 2.013 176.677 174.700 -0.060 0.000 1.052 205 T CA 1.625 63.703 62.100 -0.036 0.000 1.136 205 T CB -0.453 68.391 68.868 -0.039 0.000 0.864 205 T HN 0.705 nan 8.240 nan 0.000 0.467 206 R N 1.007 121.439 120.500 -0.113 0.000 2.297 206 R HA 0.262 4.602 4.340 -0.000 0.000 0.197 206 R C 1.137 177.415 176.300 -0.035 0.000 0.943 206 R CA -0.035 56.001 56.100 -0.107 0.000 1.038 206 R CB 0.012 30.200 30.300 -0.185 0.000 0.957 206 R HN 0.347 nan 8.270 nan 0.000 0.484 207 S N 0.518 116.240 115.700 0.037 0.000 2.549 207 S HA 0.041 4.511 4.470 -0.000 0.000 0.283 207 S C 1.339 175.949 174.600 0.017 0.000 1.320 207 S CA -0.506 57.805 58.200 0.185 0.000 1.058 207 S CB 1.285 64.632 63.200 0.244 0.000 0.882 207 S HN 0.167 nan 8.310 nan 0.000 0.498 208 V N 3.182 123.014 119.914 -0.137 0.000 3.649 208 V HA 0.425 4.544 4.120 -0.000 0.000 0.275 208 V C 0.009 175.847 176.094 -0.427 0.000 1.281 208 V CA 0.009 62.133 62.300 -0.292 0.000 1.143 208 V CB -1.107 30.531 31.823 -0.309 0.000 0.892 208 V HN 0.642 nan 8.190 nan 0.000 0.441 209 F N 2.112 121.945 119.950 -0.195 0.000 2.424 209 F HA 0.662 5.189 4.527 -0.000 0.000 0.356 209 F C 0.221 175.909 175.800 -0.187 0.000 1.110 209 F CA -0.649 57.192 58.000 -0.265 0.000 1.161 209 F CB 0.728 39.468 39.000 -0.433 0.000 1.115 209 F HN 0.040 nan 8.300 nan 0.000 0.507 210 D N 2.479 122.887 120.400 0.014 0.000 2.620 210 D HA 0.340 4.980 4.640 -0.000 0.000 0.252 210 D C -0.246 176.053 176.300 -0.002 0.000 1.207 210 D CA -0.452 53.544 54.000 -0.006 0.000 0.884 210 D CB 1.808 42.600 40.800 -0.013 0.000 1.262 210 D HN 0.298 nan 8.370 nan 0.000 0.552 211 V N 1.542 121.455 119.914 -0.002 0.000 3.043 211 V HA 0.262 4.382 4.120 -0.000 0.000 0.357 211 V C 1.220 177.338 176.094 0.040 0.000 1.372 211 V CA -0.119 62.195 62.300 0.023 0.000 1.214 211 V CB 0.002 31.852 31.823 0.046 0.000 1.224 211 V HN 0.440 nan 8.190 nan 0.000 0.507 212 T N 1.522 116.092 114.554 0.027 0.000 2.867 212 T HA -0.064 4.286 4.350 -0.000 0.000 0.268 212 T C 1.471 176.186 174.700 0.025 0.000 1.057 212 T CA 2.037 64.153 62.100 0.027 0.000 1.136 212 T CB -0.267 68.611 68.868 0.017 0.000 0.874 212 T HN 0.592 nan 8.240 nan 0.000 0.466 213 N N 0.780 119.493 118.700 0.021 0.000 2.236 213 N HA 0.149 4.889 4.740 -0.000 0.000 0.196 213 N C -0.226 175.298 175.510 0.024 0.000 1.114 213 N CA 0.018 53.080 53.050 0.020 0.000 0.859 213 N CB 0.460 38.956 38.487 0.015 0.000 0.982 213 N HN 0.226 nan 8.380 nan 0.000 0.493 214 V N 1.565 121.498 119.914 0.031 0.000 2.546 214 V HA 0.118 4.238 4.120 -0.000 0.000 0.284 214 V C 0.683 176.800 176.094 0.038 0.000 1.050 214 V CA -0.058 62.263 62.300 0.036 0.000 0.981 214 V CB 1.716 33.566 31.823 0.046 0.000 0.990 214 V HN 0.030 nan 8.190 nan 0.000 0.474 215 D N 2.237 122.656 120.400 0.032 0.000 2.431 215 D HA 0.163 4.803 4.640 -0.000 0.000 0.227 215 D C 0.594 176.911 176.300 0.028 0.000 1.030 215 D CA 0.540 54.557 54.000 0.028 0.000 0.897 215 D CB 0.776 41.589 40.800 0.021 0.000 1.058 215 D HN 0.486 nan 8.370 nan 0.000 0.500 216 K N 0.726 121.145 120.400 0.032 0.000 2.553 216 K HA 0.388 4.708 4.320 -0.000 0.000 0.250 216 K C -1.308 175.315 176.600 0.039 0.000 0.953 216 K CA -0.459 55.847 56.287 0.032 0.000 0.800 216 K CB 1.698 34.214 32.500 0.026 0.000 1.243 216 K HN -0.156 nan 8.250 nan 0.000 0.435 217 L N 4.280 125.530 121.223 0.046 0.000 2.379 217 L HA 0.487 4.827 4.340 -0.000 0.000 0.269 217 L C -1.934 174.962 176.870 0.044 0.000 1.084 217 L CA -2.200 52.672 54.840 0.053 0.000 0.802 217 L CB 0.875 42.985 42.059 0.084 0.000 1.175 217 L HN 0.553 nan 8.230 nan 0.000 0.448 218 P HA 0.073 nan 4.420 nan 0.000 0.267 218 P C -0.909 176.418 177.300 0.045 0.000 1.200 218 P CA -0.258 62.867 63.100 0.042 0.000 0.772 218 P CB 0.565 32.290 31.700 0.041 0.000 0.855 219 A N 2.679 125.527 122.820 0.047 0.000 2.366 219 A HA 0.475 4.795 4.320 -0.000 0.000 0.272 219 A C -0.405 177.210 177.584 0.052 0.000 1.135 219 A CA -0.166 51.899 52.037 0.046 0.000 0.804 219 A CB 0.064 19.093 19.000 0.048 0.000 1.064 219 A HN 0.369 nan 8.150 nan 0.000 0.499 220 V N 3.866 123.810 119.914 0.050 0.000 2.577 220 V HA 0.330 4.450 4.120 -0.000 0.000 0.303 220 V C -0.956 175.169 176.094 0.050 0.000 1.042 220 V CA -0.828 61.507 62.300 0.059 0.000 0.872 220 V CB 1.872 33.737 31.823 0.070 0.000 0.998 220 V HN 0.933 nan 8.190 nan 0.000 0.423 221 D N 3.279 123.709 120.400 0.049 0.000 2.268 221 D HA 0.654 5.294 4.640 -0.000 0.000 0.249 221 D C -0.460 175.867 176.300 0.045 0.000 1.008 221 D CA -0.198 53.822 54.000 0.033 0.000 0.939 221 D CB 2.291 43.098 40.800 0.012 0.000 1.170 221 D HN 0.360 nan 8.370 nan 0.000 0.468 222 I N 1.645 122.238 120.570 0.037 0.000 2.410 222 I HA 0.349 4.519 4.170 -0.000 0.000 0.286 222 I C -0.393 175.754 176.117 0.051 0.000 1.009 222 I CA -0.560 60.775 61.300 0.058 0.000 1.111 222 I CB 1.409 39.448 38.000 0.065 0.000 1.262 222 I HN 0.061 nan 8.210 nan 0.000 0.443 223 I N 6.166 126.775 120.570 0.064 0.000 2.362 223 I HA 0.263 4.433 4.170 -0.000 0.000 0.289 223 I C -0.588 175.643 176.117 0.190 0.000 0.994 223 I CA -0.782 60.550 61.300 0.053 0.000 1.158 223 I CB 1.475 39.340 38.000 -0.224 0.000 1.315 223 I HN 0.446 nan 8.210 nan 0.000 0.451 224 Y N 4.672 125.026 120.300 0.090 0.000 2.336 224 Y HA 0.453 5.003 4.550 -0.000 0.000 0.331 224 Y C 0.775 176.827 175.900 0.252 0.000 1.211 224 Y CA 0.028 58.200 58.100 0.119 0.000 1.346 224 Y CB 1.325 39.859 38.460 0.123 0.000 1.271 224 Y HN 0.545 nan 8.280 nan 0.000 0.538 225 G N 4.834 113.510 108.800 -0.208 0.000 2.372 225 G HA2 0.515 4.475 3.960 -0.000 0.000 0.323 225 G HA3 0.515 4.475 3.960 -0.000 0.000 0.323 225 G C -1.984 172.984 174.900 0.115 0.000 1.152 225 G CA -0.393 44.689 45.100 -0.030 0.000 0.906 225 G HN 0.760 nan 8.290 nan 0.000 0.460 226 Y N -1.394 118.944 120.300 0.064 0.000 2.818 226 Y HA 0.530 5.080 4.550 -0.000 0.000 0.341 226 Y C -0.292 175.653 175.900 0.076 0.000 1.283 226 Y CA -1.583 56.566 58.100 0.083 0.000 1.075 226 Y CB 0.671 39.240 38.460 0.181 0.000 1.370 226 Y HN 0.442 nan 8.280 nan 0.000 0.448 227 Q N 1.526 121.448 119.800 0.202 0.000 2.311 227 Q HA 0.149 4.489 4.340 -0.000 0.000 0.272 227 Q C -0.849 175.179 176.000 0.047 0.000 1.012 227 Q CA 0.958 56.816 55.803 0.090 0.000 0.891 227 Q CB 0.133 28.943 28.738 0.119 0.000 1.201 227 Q HN 0.705 nan 8.270 nan 0.000 0.391 228 D N 1.163 121.537 120.400 -0.043 0.000 2.981 228 D HA -0.134 4.506 4.640 -0.000 0.000 0.223 228 D C -0.827 175.354 176.300 -0.198 0.000 1.151 228 D CA 1.157 55.126 54.000 -0.051 0.000 0.827 228 D CB -1.044 39.789 40.800 0.054 0.000 1.101 228 D HN 0.740 nan 8.370 nan 0.000 0.426 229 D N 0.393 120.512 120.400 -0.468 0.000 2.434 229 D HA 0.173 4.813 4.640 -0.000 0.000 0.252 229 D C -2.145 173.971 176.300 -0.308 0.000 1.185 229 D CA -0.951 52.631 54.000 -0.697 0.000 0.886 229 D CB 0.475 40.835 40.800 -0.734 0.000 1.148 229 D HN 0.106 nan 8.370 nan 0.000 0.483 230 P HA 0.078 nan 4.420 nan 0.000 0.275 230 P C 0.308 177.446 177.300 -0.270 0.000 1.228 230 P CA -0.303 62.548 63.100 -0.414 0.000 0.786 230 P CB 1.359 32.420 31.700 -1.064 0.000 0.927 231 E N 1.975 122.089 120.200 -0.144 0.000 2.230 231 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 231 E C 1.307 177.994 176.600 0.146 0.000 0.987 231 E CA 0.486 56.922 56.400 0.059 0.000 0.841 231 E CB -0.354 29.357 29.700 0.018 0.000 0.783 231 E HN 0.528 nan 8.360 nan 0.000 0.481 232 Y N -0.837 119.545 120.300 0.137 0.000 2.569 232 Y HA -0.044 4.506 4.550 -0.000 0.000 0.293 232 Y C 1.777 177.734 175.900 0.096 0.000 1.144 232 Y CA 0.385 58.549 58.100 0.107 0.000 1.321 232 Y CB -0.379 38.124 38.460 0.073 0.000 0.982 232 Y HN 0.019 nan 8.280 nan 0.000 0.558 233 M N -0.653 118.944 119.600 -0.006 0.000 2.254 233 M HA -0.094 4.386 4.480 -0.000 0.000 0.265 233 M C 1.415 177.663 176.300 -0.087 0.000 1.066 233 M CA 1.286 56.552 55.300 -0.056 0.000 1.123 233 M CB -1.137 31.318 32.600 -0.243 0.000 1.388 233 M HN 0.428 nan 8.290 nan 0.000 0.425 234 Y N 0.961 121.278 120.300 0.027 0.000 2.263 234 Y HA -0.169 4.381 4.550 -0.000 0.000 0.292 234 Y C 2.219 178.155 175.900 0.060 0.000 1.130 234 Y CA 0.946 59.065 58.100 0.031 0.000 1.179 234 Y CB -0.679 37.774 38.460 -0.011 0.000 0.998 234 Y HN 0.266 nan 8.280 nan 0.000 0.532 235 D N 0.046 120.586 120.400 0.233 0.000 2.149 235 D HA -0.192 4.448 4.640 -0.000 0.000 0.198 235 D C 2.232 178.630 176.300 0.162 0.000 0.990 235 D CA 1.437 55.541 54.000 0.174 0.000 0.839 235 D CB -0.481 40.423 40.800 0.173 0.000 0.948 235 D HN 0.364 nan 8.370 nan 0.000 0.460 236 A N 0.465 123.391 122.820 0.176 0.000 1.898 236 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 236 A C 2.443 180.163 177.584 0.227 0.000 1.181 236 A CA 1.644 53.804 52.037 0.206 0.000 0.620 236 A CB -0.452 18.644 19.000 0.162 0.000 0.819 236 A HN 0.155 nan 8.150 nan 0.000 0.442 237 S N -0.112 115.671 115.700 0.137 0.000 2.383 237 S HA -0.082 4.388 4.470 -0.000 0.000 0.227 237 S C 1.796 176.479 174.600 0.139 0.000 1.026 237 S CA 1.384 59.655 58.200 0.119 0.000 0.981 237 S CB -0.461 62.782 63.200 0.072 0.000 0.818 237 S HN 0.550 nan 8.310 nan 0.000 0.472 238 I N 1.545 122.193 120.570 0.130 0.000 2.142 238 I HA -0.210 3.959 4.170 -0.000 0.000 0.240 238 I C 2.557 178.721 176.117 0.080 0.000 1.078 238 I CA 1.237 62.596 61.300 0.099 0.000 1.343 238 I CB -0.346 37.708 38.000 0.089 0.000 1.046 238 I HN 0.247 nan 8.210 nan 0.000 0.405 239 K N 0.669 121.118 120.400 0.081 0.000 2.074 239 K HA -0.243 4.077 4.320 -0.000 0.000 0.209 239 K C 1.745 178.280 176.600 -0.108 0.000 1.048 239 K CA 1.890 58.169 56.287 -0.013 0.000 0.926 239 K CB -0.151 32.335 32.500 -0.023 0.000 0.713 239 K HN 0.413 nan 8.250 nan 0.000 0.444 240 H N -1.269 117.822 119.070 0.035 0.000 2.539 240 H HA 0.193 4.749 4.556 -0.000 0.000 0.267 240 H C 0.612 175.958 175.328 0.030 0.000 0.982 240 H CA 0.672 56.738 56.048 0.030 0.000 1.146 240 H CB 0.668 30.447 29.762 0.029 0.000 1.382 240 H HN 0.516 nan 8.280 nan 0.000 0.577 241 G N 1.278 110.140 108.800 0.104 0.000 2.295 241 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.287 241 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.287 241 G C 0.398 175.346 174.900 0.080 0.000 1.055 241 G CA 0.281 45.426 45.100 0.075 0.000 0.922 241 G HN 0.495 nan 8.290 nan 0.000 0.503 242 V N -3.028 116.941 119.914 0.091 0.000 2.924 242 V HA 0.609 4.729 4.120 -0.000 0.000 0.305 242 V C 1.316 177.452 176.094 0.069 0.000 1.073 242 V CA -0.034 62.312 62.300 0.077 0.000 1.098 242 V CB 1.332 33.200 31.823 0.074 0.000 1.000 242 V HN 0.102 nan 8.190 nan 0.000 0.484 243 K N 2.156 122.595 120.400 0.064 0.000 2.356 243 K HA 0.340 4.660 4.320 -0.000 0.000 0.195 243 K C 0.609 177.251 176.600 0.070 0.000 1.037 243 K CA 0.993 57.318 56.287 0.063 0.000 1.014 243 K CB 0.666 33.201 32.500 0.058 0.000 0.815 243 K HN 1.023 nan 8.250 nan 0.000 0.507 244 G N 0.553 109.398 108.800 0.075 0.000 2.718 244 G HA2 0.638 4.598 3.960 -0.000 0.000 0.295 244 G HA3 0.638 4.598 3.960 -0.000 0.000 0.295 244 G C -1.380 173.573 174.900 0.087 0.000 1.421 244 G CA -0.613 44.537 45.100 0.084 0.000 0.902 244 G HN -0.014 nan 8.290 nan 0.000 0.501 245 I N 1.042 121.670 120.570 0.097 0.000 2.499 245 I HA 0.340 4.510 4.170 -0.000 0.000 0.288 245 I C -0.559 175.631 176.117 0.121 0.000 1.048 245 I CA -1.068 60.296 61.300 0.107 0.000 1.062 245 I CB 2.449 40.531 38.000 0.137 0.000 1.238 245 I HN 0.131 nan 8.210 nan 0.000 0.426 246 V N 6.325 126.310 119.914 0.119 0.000 2.370 246 V HA 0.192 4.312 4.120 -0.000 0.000 0.279 246 V C -0.815 175.379 176.094 0.167 0.000 1.029 246 V CA -0.593 61.782 62.300 0.124 0.000 0.870 246 V CB 1.313 33.200 31.823 0.107 0.000 0.984 246 V HN 0.489 nan 8.190 nan 0.000 0.451 247 Y N 4.976 125.298 120.300 0.036 0.000 2.434 247 Y HA 0.619 5.169 4.550 -0.000 0.000 0.341 247 Y C 0.527 176.424 175.900 -0.005 0.000 0.965 247 Y CA -1.268 56.856 58.100 0.040 0.000 1.205 247 Y CB 0.940 39.444 38.460 0.073 0.000 1.121 247 Y HN 0.676 nan 8.280 nan 0.000 0.507 248 A N 6.015 128.604 122.820 -0.385 0.000 2.981 248 A HA 0.458 4.778 4.320 -0.000 0.000 0.280 248 A C 0.883 177.907 177.584 -0.933 0.000 1.743 248 A CA 0.234 51.978 52.037 -0.489 0.000 1.430 248 A CB -1.249 17.586 19.000 -0.274 0.000 1.085 248 A HN 0.985 nan 8.150 nan 0.000 0.597 249 G N 0.982 109.109 108.800 -1.121 0.000 2.606 249 G HA2 0.442 4.402 3.960 -0.000 0.000 0.252 249 G HA3 0.442 4.402 3.960 -0.000 0.000 0.252 249 G C 0.187 174.811 174.900 -0.460 0.000 1.206 249 G CA -0.747 43.712 45.100 -1.069 0.000 0.861 249 G HN 0.619 nan 8.290 nan 0.000 0.561 250 M N 1.642 121.098 119.600 -0.240 0.000 2.188 250 M HA 0.355 4.835 4.480 -0.000 0.000 0.354 250 M C 1.294 177.548 176.300 -0.077 0.000 1.342 250 M CA 1.244 56.469 55.300 -0.125 0.000 1.117 250 M CB 0.594 33.173 32.600 -0.035 0.000 1.670 250 M HN 1.095 nan 8.290 nan 0.000 0.466 251 G N 2.670 111.426 108.800 -0.072 0.000 2.561 251 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.289 251 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.289 251 G C 0.260 175.133 174.900 -0.046 0.000 1.169 251 G CA 0.038 45.112 45.100 -0.044 0.000 0.980 251 G HN 1.044 nan 8.290 nan 0.000 0.550 252 A N 0.962 123.769 122.820 -0.022 0.000 3.019 252 A HA 0.627 4.947 4.320 -0.000 0.000 0.262 252 A C 1.974 179.556 177.584 -0.003 0.000 1.509 252 A CA 1.467 53.496 52.037 -0.012 0.000 1.159 252 A CB -1.333 17.668 19.000 0.001 0.000 1.042 252 A HN 2.833 nan 8.150 nan 0.000 0.641 253 G N -0.215 108.571 108.800 -0.024 0.000 2.198 253 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.257 253 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.257 253 G C 0.232 175.222 174.900 0.151 0.000 1.042 253 G CA 0.275 45.389 45.100 0.024 0.000 0.791 253 G HN 0.710 nan 8.290 nan 0.000 0.502 254 S N -0.460 115.299 115.700 0.099 0.000 2.531 254 S HA 0.491 4.961 4.470 -0.000 0.000 0.279 254 S C 0.795 175.507 174.600 0.186 0.000 1.305 254 S CA 0.080 58.342 58.200 0.103 0.000 1.058 254 S CB 1.739 64.966 63.200 0.045 0.000 0.899 254 S HN 1.550 nan 8.310 nan 0.000 0.493 255 V N 1.754 121.718 119.914 0.084 0.000 2.539 255 V HA 0.775 4.895 4.120 -0.000 0.000 0.292 255 V C 0.386 176.457 176.094 -0.040 0.000 1.045 255 V CA -0.940 61.346 62.300 -0.022 0.000 0.945 255 V CB 1.270 32.966 31.823 -0.212 0.000 0.993 255 V HN 0.865 nan 8.190 nan 0.000 0.464 256 S N 3.465 119.132 115.700 -0.056 0.000 2.686 256 S HA 0.349 4.819 4.470 -0.000 0.000 0.270 256 S C 0.954 175.494 174.600 -0.099 0.000 1.194 256 S CA -0.094 58.069 58.200 -0.062 0.000 0.990 256 S CB 0.915 64.079 63.200 -0.061 0.000 1.029 256 S HN 1.017 nan 8.310 nan 0.000 0.560 257 K N 0.226 120.577 120.400 -0.081 0.000 2.283 257 K HA -0.014 4.306 4.320 -0.000 0.000 0.202 257 K C 1.890 178.423 176.600 -0.112 0.000 1.048 257 K CA 0.746 56.980 56.287 -0.088 0.000 0.948 257 K CB -0.201 32.263 32.500 -0.060 0.000 0.742 257 K HN 0.504 nan 8.250 nan 0.000 0.458 258 R N 0.623 121.055 120.500 -0.113 0.000 2.100 258 R HA 0.041 4.381 4.340 -0.000 0.000 0.220 258 R C 2.610 178.786 176.300 -0.208 0.000 1.091 258 R CA 1.087 57.112 56.100 -0.124 0.000 0.986 258 R CB -0.312 29.931 30.300 -0.094 0.000 0.888 258 R HN 0.417 nan 8.270 nan 0.000 0.444 259 G N 0.822 109.483 108.800 -0.231 0.000 2.421 259 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 259 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 259 G C 0.997 175.570 174.900 -0.545 0.000 1.143 259 G CA 0.790 45.648 45.100 -0.402 0.000 0.784 259 G HN 0.237 nan 8.290 nan 0.000 0.541 260 D N 0.995 121.187 120.400 -0.347 0.000 2.117 260 D HA 0.027 4.667 4.640 -0.000 0.000 0.198 260 D C 2.661 178.788 176.300 -0.289 0.000 0.982 260 D CA 1.371 55.197 54.000 -0.291 0.000 0.828 260 D CB -0.320 40.371 40.800 -0.182 0.000 0.967 260 D HN 0.209 nan 8.370 nan 0.000 0.464 261 A N -0.073 122.591 122.820 -0.260 0.000 1.930 261 A HA 0.110 4.430 4.320 -0.000 0.000 0.217 261 A C 2.344 179.757 177.584 -0.285 0.000 1.175 261 A CA 1.789 53.699 52.037 -0.211 0.000 0.627 261 A CB -1.140 17.774 19.000 -0.143 0.000 0.815 261 A HN 0.351 nan 8.150 nan 0.000 0.443 262 G N 0.068 108.574 108.800 -0.490 0.000 2.404 262 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.215 262 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.215 262 G C 1.537 176.008 174.900 -0.715 0.000 1.174 262 G CA 1.092 45.758 45.100 -0.723 0.000 0.780 262 G HN 0.452 nan 8.290 nan 0.000 0.537 263 I N 0.153 120.242 120.570 -0.802 0.000 2.179 263 I HA -0.144 4.026 4.170 -0.000 0.000 0.242 263 I C 3.045 179.033 176.117 -0.214 0.000 1.088 263 I CA 0.983 62.032 61.300 -0.418 0.000 1.357 263 I CB -0.199 37.566 38.000 -0.393 0.000 1.051 263 I HN 0.091 nan 8.210 nan 0.000 0.409 264 R N 0.570 120.944 120.500 -0.210 0.000 2.120 264 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 264 R C 2.298 178.545 176.300 -0.088 0.000 1.123 264 R CA 1.047 57.072 56.100 -0.125 0.000 0.975 264 R CB -0.249 29.982 30.300 -0.115 0.000 0.866 264 R HN 0.322 nan 8.270 nan 0.000 0.446 265 K N 0.704 121.044 120.400 -0.100 0.000 2.103 265 K HA -0.055 4.265 4.320 -0.000 0.000 0.204 265 K C 2.014 178.604 176.600 -0.016 0.000 1.052 265 K CA 1.152 57.409 56.287 -0.050 0.000 0.945 265 K CB 0.003 32.477 32.500 -0.043 0.000 0.722 265 K HN 0.132 nan 8.250 nan 0.000 0.443 266 A N 1.389 124.201 122.820 -0.013 0.000 1.898 266 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 266 A C 1.787 179.384 177.584 0.022 0.000 1.181 266 A CA 1.469 53.528 52.037 0.036 0.000 0.620 266 A CB -0.371 18.681 19.000 0.088 0.000 0.819 266 A HN 0.430 nan 8.150 nan 0.000 0.442 267 E N 0.309 120.507 120.200 -0.004 0.000 2.106 267 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 267 E C 2.312 178.912 176.600 0.001 0.000 0.984 267 E CA 1.385 57.784 56.400 -0.002 0.000 0.806 267 E CB -0.203 29.486 29.700 -0.019 0.000 0.750 267 E HN 0.794 nan 8.360 nan 0.000 0.458 268 S N 0.848 116.544 115.700 -0.007 0.000 2.419 268 S HA -0.071 4.399 4.470 -0.000 0.000 0.233 268 S C 1.655 176.260 174.600 0.007 0.000 1.016 268 S CA 0.771 58.970 58.200 -0.003 0.000 0.974 268 S CB 0.020 63.215 63.200 -0.009 0.000 0.786 268 S HN -0.001 nan 8.310 nan 0.000 0.492 269 K N 0.908 121.316 120.400 0.014 0.000 2.458 269 K HA 0.263 4.582 4.320 -0.000 0.000 0.194 269 K C 1.315 177.931 176.600 0.026 0.000 1.024 269 K CA 0.578 56.878 56.287 0.022 0.000 1.108 269 K CB -0.163 32.354 32.500 0.029 0.000 0.846 269 K HN 0.622 nan 8.250 nan 0.000 0.518 270 G N 1.561 110.376 108.800 0.025 0.000 2.157 270 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.239 270 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.239 270 G C 0.153 175.076 174.900 0.039 0.000 0.982 270 G CA -0.241 44.877 45.100 0.030 0.000 0.650 270 G HN 0.284 nan 8.290 nan 0.000 0.527 271 I N 1.437 122.032 120.570 0.042 0.000 2.371 271 I HA 0.323 4.493 4.170 -0.000 0.000 0.290 271 I C 0.810 176.958 176.117 0.051 0.000 1.028 271 I CA -0.825 60.508 61.300 0.054 0.000 1.345 271 I CB 1.554 39.594 38.000 0.067 0.000 1.407 271 I HN -0.130 nan 8.210 nan 0.000 0.501 272 V N 7.847 127.797 119.914 0.060 0.000 2.427 272 V HA 0.132 4.252 4.120 -0.000 0.000 0.268 272 V C 0.259 176.387 176.094 0.057 0.000 1.046 272 V CA -0.351 61.983 62.300 0.058 0.000 0.970 272 V CB 1.067 32.937 31.823 0.078 0.000 1.001 272 V HN 0.384 nan 8.190 nan 0.000 0.476 273 V N 6.202 126.137 119.914 0.035 0.000 2.435 273 V HA 0.472 4.592 4.120 -0.000 0.000 0.290 273 V C -0.084 176.003 176.094 -0.012 0.000 1.030 273 V CA -0.528 61.793 62.300 0.035 0.000 0.881 273 V CB 1.923 33.765 31.823 0.032 0.000 0.983 273 V HN 0.583 nan 8.190 nan 0.000 0.445 274 V N 5.632 125.535 119.914 -0.019 0.000 2.444 274 V HA 0.455 4.575 4.120 -0.000 0.000 0.294 274 V C 0.139 176.210 176.094 -0.038 0.000 1.022 274 V CA -0.840 61.376 62.300 -0.141 0.000 0.850 274 V CB 1.759 33.382 31.823 -0.333 0.000 0.992 274 V HN 0.791 nan 8.190 nan 0.000 0.426 275 R N 2.705 123.188 120.500 -0.029 0.000 2.242 275 R HA 0.448 4.788 4.340 -0.000 0.000 0.334 275 R C 0.327 176.625 176.300 -0.004 0.000 1.071 275 R CA 0.050 56.204 56.100 0.090 0.000 0.922 275 R CB 1.179 31.557 30.300 0.130 0.000 1.023 275 R HN 0.747 nan 8.270 nan 0.000 0.458 276 S N 1.281 116.967 115.700 -0.023 0.000 2.561 276 S HA 0.488 4.958 4.470 -0.000 0.000 0.282 276 S C -0.396 174.128 174.600 -0.127 0.000 1.123 276 S CA -0.500 57.665 58.200 -0.058 0.000 1.011 276 S CB 1.419 64.601 63.200 -0.030 0.000 1.244 276 S HN 0.457 nan 8.310 nan 0.000 0.503 277 S N -1.035 114.589 115.700 -0.126 0.000 2.540 277 S HA 0.430 4.900 4.470 -0.000 0.000 0.275 277 S C 0.229 174.727 174.600 -0.171 0.000 1.123 277 S CA -0.751 57.352 58.200 -0.162 0.000 0.907 277 S CB 1.216 64.362 63.200 -0.090 0.000 1.081 277 S HN 0.740 nan 8.310 nan 0.000 0.476 278 R N 1.591 121.945 120.500 -0.243 0.000 2.297 278 R HA 0.086 4.426 4.340 -0.000 0.000 0.197 278 R C 1.543 177.797 176.300 -0.077 0.000 0.943 278 R CA 1.170 57.142 56.100 -0.213 0.000 1.038 278 R CB -1.029 28.975 30.300 -0.493 0.000 0.957 278 R HN 0.672 nan 8.270 nan 0.000 0.484 279 T N -2.494 112.016 114.554 -0.074 0.000 2.652 279 T HA 0.025 4.375 4.350 -0.000 0.000 0.267 279 T C 1.768 176.457 174.700 -0.019 0.000 1.039 279 T CA 1.496 63.574 62.100 -0.037 0.000 1.153 279 T CB -0.289 68.556 68.868 -0.037 0.000 0.863 279 T HN 0.497 nan 8.240 nan 0.000 0.428 280 G N 0.217 109.005 108.800 -0.020 0.000 2.421 280 G HA2 0.074 4.034 3.960 -0.000 0.000 0.188 280 G HA3 0.074 4.034 3.960 -0.000 0.000 0.188 280 G C 0.301 175.193 174.900 -0.013 0.000 1.001 280 G CA 0.365 45.457 45.100 -0.013 0.000 0.693 280 G HN 1.605 nan 8.290 nan 0.000 0.479 281 S N -1.237 114.454 115.700 -0.015 0.000 2.636 281 S HA 0.928 5.398 4.470 -0.000 0.000 0.268 281 S C 0.186 174.780 174.600 -0.011 0.000 1.159 281 S CA 0.610 58.803 58.200 -0.013 0.000 0.815 281 S CB 1.662 64.846 63.200 -0.026 0.000 1.130 281 S HN 2.465 nan 8.310 nan 0.000 0.471 282 G N -0.122 108.675 108.800 -0.006 0.000 2.603 282 G HA2 0.159 4.119 3.960 -0.000 0.000 0.686 282 G HA3 0.159 4.119 3.960 -0.000 0.000 0.686 282 G C -1.290 173.622 174.900 0.020 0.000 1.286 282 G CA -0.522 44.577 45.100 -0.000 0.000 0.871 282 G HN 1.047 nan 8.290 nan 0.000 0.568 283 I N 0.292 120.877 120.570 0.025 0.000 2.385 283 I HA 0.410 4.580 4.170 -0.000 0.000 0.294 283 I C 0.781 176.921 176.117 0.038 0.000 0.988 283 I CA -0.721 60.607 61.300 0.048 0.000 1.265 283 I CB 1.288 39.321 38.000 0.055 0.000 1.388 283 I HN 0.355 nan 8.210 nan 0.000 0.480 284 V N 8.775 128.718 119.914 0.047 0.000 2.318 284 V HA 0.245 4.364 4.120 -0.000 0.000 0.271 284 V C -1.913 174.215 176.094 0.057 0.000 1.030 284 V CA -1.385 60.935 62.300 0.033 0.000 0.844 284 V CB 0.999 32.830 31.823 0.013 0.000 1.015 284 V HN 0.611 nan 8.190 nan 0.000 0.460 285 P HA 0.330 nan 4.420 nan 0.000 0.277 285 P C -2.652 174.683 177.300 0.059 0.000 1.240 285 P CA -1.868 61.269 63.100 0.062 0.000 0.798 285 P CB 0.333 32.056 31.700 0.038 0.000 0.979 286 P HA 0.152 nan 4.420 nan 0.000 0.268 286 P C -0.726 176.593 177.300 0.032 0.000 1.205 286 P CA 0.645 63.781 63.100 0.060 0.000 0.771 286 P CB 0.333 32.076 31.700 0.072 0.000 0.858 287 D N 1.118 121.531 120.400 0.021 0.000 2.616 287 D HA 0.368 5.008 4.640 -0.000 0.000 0.238 287 D C 0.571 176.873 176.300 0.003 0.000 1.354 287 D CA -0.669 53.337 54.000 0.010 0.000 0.970 287 D CB 1.363 42.168 40.800 0.008 0.000 1.369 287 D HN 0.191 nan 8.370 nan 0.000 0.585 288 A N 2.418 125.239 122.820 0.001 0.000 2.119 288 A HA 0.186 4.506 4.320 -0.000 0.000 0.217 288 A C 1.818 179.396 177.584 -0.010 0.000 1.153 288 A CA 1.300 53.335 52.037 -0.003 0.000 0.692 288 A CB -0.191 18.808 19.000 -0.002 0.000 0.799 288 A HN 0.553 nan 8.150 nan 0.000 0.458 289 G N -1.408 107.386 108.800 -0.011 0.000 2.813 289 G HA2 0.234 4.194 3.960 -0.000 0.000 0.209 289 G HA3 0.234 4.194 3.960 -0.000 0.000 0.209 289 G C 0.579 175.465 174.900 -0.024 0.000 1.150 289 G CA -0.007 45.083 45.100 -0.016 0.000 0.785 289 G HN 0.564 nan 8.290 nan 0.000 0.535 290 Q N 0.022 119.808 119.800 -0.024 0.000 2.413 290 Q HA 0.368 4.708 4.340 -0.000 0.000 0.276 290 Q C -2.531 173.444 176.000 -0.042 0.000 1.099 290 Q CA -1.992 53.789 55.803 -0.036 0.000 0.814 290 Q CB 2.980 31.702 28.738 -0.027 0.000 1.379 290 Q HN 0.043 nan 8.270 nan 0.000 0.436 291 P HA 0.339 nan 4.420 nan 0.000 0.277 291 P C -0.064 177.199 177.300 -0.060 0.000 1.271 291 P CA 0.186 63.246 63.100 -0.066 0.000 0.795 291 P CB 0.526 32.168 31.700 -0.097 0.000 1.101 292 G N -0.987 107.782 108.800 -0.052 0.000 2.814 292 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.677 292 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.677 292 G C -0.761 174.110 174.900 -0.048 0.000 1.429 292 G CA -0.552 44.521 45.100 -0.045 0.000 0.868 292 G HN 0.552 nan 8.290 nan 0.000 0.553 293 L N -0.619 120.558 121.223 -0.076 0.000 2.448 293 L HA 0.747 5.087 4.340 -0.000 0.000 0.258 293 L C 1.187 177.958 176.870 -0.165 0.000 1.104 293 L CA -0.954 53.816 54.840 -0.116 0.000 0.800 293 L CB 1.263 43.222 42.059 -0.166 0.000 1.241 293 L HN 0.937 nan 8.230 nan 0.000 0.472 294 V N -1.976 117.823 119.914 -0.191 0.000 2.581 294 V HA 0.606 4.726 4.120 -0.000 0.000 0.303 294 V C 0.488 176.378 176.094 -0.341 0.000 1.041 294 V CA -0.437 61.758 62.300 -0.176 0.000 0.907 294 V CB 1.290 33.094 31.823 -0.032 0.000 0.994 294 V HN 0.845 nan 8.190 nan 0.000 0.442 295 A N 1.638 124.315 122.820 -0.239 0.000 2.251 295 A HA 0.188 4.508 4.320 -0.000 0.000 0.209 295 A C 1.120 178.778 177.584 0.122 0.000 1.187 295 A CA 0.832 52.785 52.037 -0.140 0.000 0.823 295 A CB -0.887 18.098 19.000 -0.025 0.000 0.846 295 A HN 1.376 nan 8.150 nan 0.000 0.486 296 D N -0.718 119.724 120.400 0.070 0.000 3.798 296 D HA -0.264 4.376 4.640 -0.000 0.000 0.150 296 D C 1.173 177.555 176.300 0.136 0.000 0.953 296 D CA 2.781 56.874 54.000 0.155 0.000 1.089 296 D CB -1.288 39.642 40.800 0.216 0.000 0.535 296 D HN 0.666 nan 8.370 nan 0.000 0.563 297 S N 0.212 116.007 115.700 0.159 0.000 2.556 297 S HA 0.330 4.800 4.470 -0.000 0.000 0.216 297 S C 1.084 175.752 174.600 0.113 0.000 0.970 297 S CA -0.312 57.965 58.200 0.128 0.000 0.912 297 S CB -0.128 63.165 63.200 0.154 0.000 0.790 297 S HN 0.363 nan 8.310 nan 0.000 0.504 298 L N 3.551 124.846 121.223 0.120 0.000 2.410 298 L HA 0.290 4.630 4.340 -0.000 0.000 0.273 298 L C 0.938 177.836 176.870 0.046 0.000 1.152 298 L CA -0.474 54.403 54.840 0.061 0.000 0.855 298 L CB 0.835 42.963 42.059 0.116 0.000 1.129 298 L HN 0.372 nan 8.230 nan 0.000 0.463 299 S N 2.896 118.592 115.700 -0.006 0.000 2.600 299 S HA 0.259 4.729 4.470 -0.000 0.000 0.265 299 S C -1.859 172.752 174.600 0.019 0.000 1.325 299 S CA -1.139 57.061 58.200 -0.001 0.000 1.002 299 S CB 0.911 64.102 63.200 -0.015 0.000 0.921 299 S HN 0.408 nan 8.310 nan 0.000 0.554 300 P HA -0.073 nan 4.420 nan 0.000 0.216 300 P C 1.549 178.881 177.300 0.054 0.000 1.153 300 P CA 2.004 65.125 63.100 0.036 0.000 0.858 300 P CB -0.267 31.449 31.700 0.026 0.000 0.789 301 A N -0.154 122.689 122.820 0.038 0.000 1.898 301 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 301 A C 2.085 179.697 177.584 0.046 0.000 1.181 301 A CA 1.688 53.751 52.037 0.042 0.000 0.620 301 A CB -0.954 18.065 19.000 0.032 0.000 0.819 301 A HN 0.149 nan 8.150 nan 0.000 0.442 302 K N -0.107 120.288 120.400 -0.009 0.000 2.167 302 K HA -0.001 4.319 4.320 -0.000 0.000 0.203 302 K C 2.229 178.859 176.600 0.050 0.000 1.052 302 K CA 1.208 57.450 56.287 -0.076 0.000 0.956 302 K CB -0.116 32.114 32.500 -0.450 0.000 0.735 302 K HN 0.391 nan 8.250 nan 0.000 0.451 303 S N 1.181 116.946 115.700 0.108 0.000 2.382 303 S HA -0.148 4.322 4.470 -0.000 0.000 0.228 303 S C 1.891 176.645 174.600 0.257 0.000 1.027 303 S CA 1.084 59.463 58.200 0.298 0.000 0.991 303 S CB -0.137 63.260 63.200 0.328 0.000 0.823 303 S HN 0.315 nan 8.310 nan 0.000 0.469 304 R N 0.936 121.533 120.500 0.161 0.000 2.075 304 R HA -0.050 4.290 4.340 -0.000 0.000 0.232 304 R C 1.921 178.281 176.300 0.100 0.000 1.126 304 R CA 1.250 57.427 56.100 0.129 0.000 0.963 304 R CB -0.264 30.094 30.300 0.096 0.000 0.858 304 R HN 0.263 nan 8.270 nan 0.000 0.435 305 I N 1.222 121.858 120.570 0.110 0.000 2.179 305 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 305 I C 2.366 178.418 176.117 -0.108 0.000 1.088 305 I CA 0.920 62.270 61.300 0.084 0.000 1.357 305 I CB -1.162 36.959 38.000 0.201 0.000 1.051 305 I HN 0.297 nan 8.210 nan 0.000 0.409 306 L N 0.648 121.804 121.223 -0.111 0.000 2.056 306 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 306 L C 2.323 178.963 176.870 -0.383 0.000 1.078 306 L CA 1.545 56.126 54.840 -0.432 0.000 0.749 306 L CB -0.841 40.902 42.059 -0.526 0.000 0.901 306 L HN 0.133 nan 8.230 nan 0.000 0.433 307 L N -0.729 120.460 121.223 -0.057 0.000 2.046 307 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 307 L C 2.501 179.370 176.870 -0.002 0.000 1.077 307 L CA 2.220 57.126 54.840 0.110 0.000 0.747 307 L CB -0.635 41.581 42.059 0.262 0.000 0.896 307 L HN 0.467 nan 8.230 nan 0.000 0.432 308 M N -1.466 118.113 119.600 -0.035 0.000 2.108 308 M HA -0.237 4.243 4.480 -0.000 0.000 0.261 308 M C 2.035 178.265 176.300 -0.117 0.000 1.066 308 M CA 1.936 57.216 55.300 -0.032 0.000 1.107 308 M CB -0.107 32.501 32.600 0.013 0.000 1.356 308 M HN 0.343 nan 8.290 nan 0.000 0.406 309 L N -0.383 120.654 121.223 -0.311 0.000 2.240 309 L HA -0.037 4.303 4.340 -0.000 0.000 0.211 309 L C 2.679 179.322 176.870 -0.379 0.000 1.106 309 L CA 0.666 55.218 54.840 -0.481 0.000 0.793 309 L CB -0.849 40.611 42.059 -0.997 0.000 0.927 309 L HN 0.361 nan 8.230 nan 0.000 0.446 310 A N 0.304 122.914 122.820 -0.352 0.000 1.930 310 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 310 A C 2.137 179.769 177.584 0.080 0.000 1.175 310 A CA 1.156 53.150 52.037 -0.073 0.000 0.627 310 A CB -0.556 18.463 19.000 0.031 0.000 0.815 310 A HN 0.377 nan 8.150 nan 0.000 0.443 311 L N 0.342 121.590 121.223 0.042 0.000 2.551 311 L HA -0.066 4.274 4.340 -0.000 0.000 0.228 311 L C 2.464 179.367 176.870 0.054 0.000 1.153 311 L CA 1.283 56.164 54.840 0.068 0.000 0.851 311 L CB -0.394 41.701 42.059 0.061 0.000 0.959 311 L HN 0.644 nan 8.230 nan 0.000 0.451 312 T N -5.045 109.532 114.554 0.038 0.000 3.057 312 T HA 0.036 4.386 4.350 -0.000 0.000 0.254 312 T C 1.758 176.490 174.700 0.053 0.000 1.094 312 T CA 0.107 62.229 62.100 0.038 0.000 1.088 312 T CB 0.204 69.084 68.868 0.020 0.000 0.934 312 T HN 0.064 nan 8.240 nan 0.000 0.497 313 K N 0.411 120.859 120.400 0.079 0.000 2.287 313 K HA 0.321 4.641 4.320 -0.000 0.000 0.199 313 K C 0.977 177.639 176.600 0.102 0.000 1.061 313 K CA 0.566 56.901 56.287 0.080 0.000 0.976 313 K CB 0.670 33.213 32.500 0.072 0.000 0.898 313 K HN 0.423 nan 8.250 nan 0.000 0.492 314 T N -0.929 113.707 114.554 0.137 0.000 2.711 314 T HA 0.237 4.587 4.350 -0.000 0.000 0.302 314 T C -0.539 174.235 174.700 0.122 0.000 1.373 314 T CA -0.154 62.023 62.100 0.127 0.000 1.000 314 T CB 1.534 70.494 68.868 0.152 0.000 1.483 314 T HN 0.146 nan 8.240 nan 0.000 0.499 315 T N -0.793 113.820 114.554 0.097 0.000 3.087 315 T HA 0.321 4.671 4.350 -0.000 0.000 0.283 315 T C 0.301 175.047 174.700 0.077 0.000 0.956 315 T CA -0.352 61.800 62.100 0.087 0.000 0.894 315 T CB -0.179 68.727 68.868 0.064 0.000 1.160 315 T HN 0.461 nan 8.240 nan 0.000 0.532 316 N N 3.296 122.041 118.700 0.075 0.000 2.431 316 N HA 0.218 4.958 4.740 -0.000 0.000 0.265 316 N C -1.822 173.724 175.510 0.060 0.000 1.184 316 N CA -1.959 51.123 53.050 0.053 0.000 0.943 316 N CB 1.597 40.106 38.487 0.036 0.000 1.080 316 N HN -0.018 nan 8.380 nan 0.000 0.477 317 P HA -0.149 nan 4.420 nan 0.000 0.216 317 P C 0.743 178.070 177.300 0.044 0.000 1.153 317 P CA 1.688 64.817 63.100 0.049 0.000 0.858 317 P CB 0.147 31.866 31.700 0.031 0.000 0.789 318 A N -0.777 122.058 122.820 0.026 0.000 1.902 318 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 318 A C 2.324 179.898 177.584 -0.016 0.000 1.181 318 A CA 1.890 53.937 52.037 0.016 0.000 0.623 318 A CB -1.666 17.338 19.000 0.007 0.000 0.818 318 A HN 0.042 nan 8.150 nan 0.000 0.443 319 V N 0.339 120.222 119.914 -0.053 0.000 2.307 319 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 319 V C 2.413 178.320 176.094 -0.312 0.000 1.045 319 V CA 1.964 64.142 62.300 -0.205 0.000 1.024 319 V CB -0.756 30.976 31.823 -0.151 0.000 0.651 319 V HN 0.566 nan 8.190 nan 0.000 0.449 320 I N -0.097 120.488 120.570 0.025 0.000 2.226 320 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 320 I C 2.653 178.981 176.117 0.351 0.000 1.100 320 I CA 1.593 63.088 61.300 0.324 0.000 1.374 320 I CB -0.399 37.806 38.000 0.341 0.000 1.057 320 I HN 0.336 nan 8.210 nan 0.000 0.413 321 Q N 1.266 121.172 119.800 0.178 0.000 2.124 321 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 321 Q C 1.576 177.684 176.000 0.180 0.000 0.977 321 Q CA 1.819 57.709 55.803 0.145 0.000 0.850 321 Q CB -0.179 28.614 28.738 0.092 0.000 0.901 321 Q HN 0.408 nan 8.270 nan 0.000 0.429 322 D N -1.196 119.276 120.400 0.119 0.000 2.178 322 D HA -0.135 4.505 4.640 -0.000 0.000 0.202 322 D C 1.357 177.786 176.300 0.215 0.000 0.974 322 D CA 0.879 54.958 54.000 0.131 0.000 0.841 322 D CB -0.229 40.552 40.800 -0.031 0.000 0.953 322 D HN 0.350 nan 8.370 nan 0.000 0.478 323 Y N -0.214 120.258 120.300 0.287 0.000 2.181 323 Y HA -0.099 4.451 4.550 -0.000 0.000 0.288 323 Y C 2.115 178.164 175.900 0.249 0.000 1.146 323 Y CA 0.513 58.808 58.100 0.326 0.000 1.164 323 Y CB -0.856 37.705 38.460 0.168 0.000 0.982 323 Y HN -0.030 nan 8.280 nan 0.000 0.515 324 F N -1.169 118.931 119.950 0.250 0.000 2.365 324 F HA -0.177 4.350 4.527 -0.000 0.000 0.300 324 F C 2.131 177.945 175.800 0.023 0.000 1.090 324 F CA 1.285 59.331 58.000 0.077 0.000 1.408 324 F CB -0.254 38.691 39.000 -0.091 0.000 1.060 324 F HN 0.225 nan 8.300 nan 0.000 0.534 325 H N -1.877 117.396 119.070 0.339 0.000 2.563 325 H HA 0.365 4.921 4.556 -0.000 0.000 0.264 325 H C 1.914 177.344 175.328 0.171 0.000 0.957 325 H CA 0.913 57.093 56.048 0.220 0.000 1.173 325 H CB 0.161 30.018 29.762 0.158 0.000 1.420 325 H HN 0.273 nan 8.280 nan 0.000 0.551 326 A N -0.397 122.599 122.820 0.294 0.000 2.070 326 A HA 0.184 4.504 4.320 -0.000 0.000 0.202 326 A C 0.258 177.847 177.584 0.007 0.000 1.277 326 A CA -0.070 52.039 52.037 0.121 0.000 0.872 326 A CB 0.212 19.244 19.000 0.052 0.000 0.933 326 A HN 0.081 nan 8.150 nan 0.000 0.475 327 Y N 0.000 120.399 120.300 0.165 0.000 2.660 327 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 327 Y CA 0.000 58.182 58.100 0.138 0.000 1.940 327 Y CB 0.000 38.533 38.460 0.121 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758