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_B 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 0.000 175.503 175.510 -0.012 0.000 1.280 3 N CA 0.000 53.044 53.050 -0.009 0.000 0.885 3 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 4 L N 1.436 122.651 121.223 -0.015 0.000 2.313 4 L HA 0.647 4.988 4.340 0.001 0.000 0.268 4 L C -1.947 174.912 176.870 -0.019 0.000 1.010 4 L CA -1.766 53.062 54.840 -0.019 0.000 0.814 4 L CB 1.320 43.365 42.059 -0.023 0.000 1.304 4 L HN 0.283 nan 8.230 nan 0.000 0.441 5 P HA 0.048 nan 4.420 nan 0.000 0.270 5 P C -1.412 175.875 177.300 -0.022 0.000 1.227 5 P CA -0.124 62.964 63.100 -0.022 0.000 0.788 5 P CB 0.356 32.041 31.700 -0.024 0.000 0.926 6 N N 0.849 119.537 118.700 -0.020 0.000 2.558 6 N HA 0.447 5.188 4.740 0.001 0.000 0.242 6 N C -0.796 174.702 175.510 -0.021 0.000 0.979 6 N CA -0.148 52.890 53.050 -0.019 0.000 0.931 6 N CB 0.256 38.734 38.487 -0.015 0.000 1.122 6 N HN 0.266 nan 8.380 nan 0.000 0.508 7 I N 1.483 122.038 120.570 -0.025 0.000 2.569 7 I HA 0.494 4.664 4.170 0.001 0.000 0.296 7 I C -0.626 175.474 176.117 -0.028 0.000 1.028 7 I CA -1.088 60.195 61.300 -0.028 0.000 1.082 7 I CB 2.041 40.021 38.000 -0.034 0.000 1.264 7 I HN 0.017 nan 8.210 nan 0.000 0.429 8 V N 6.211 126.107 119.914 -0.030 0.000 2.715 8 V HA 0.483 4.603 4.120 0.001 0.000 0.310 8 V C -0.269 175.801 176.094 -0.040 0.000 1.054 8 V CA -0.679 61.603 62.300 -0.031 0.000 0.928 8 V CB 2.157 33.963 31.823 -0.028 0.000 1.007 8 V HN 0.548 nan 8.190 nan 0.000 0.437 9 I N 2.113 122.659 120.570 -0.040 0.000 2.464 9 I HA 0.522 4.693 4.170 0.001 0.000 0.277 9 I C -1.187 174.900 176.117 -0.050 0.000 1.040 9 I CA -0.668 60.603 61.300 -0.048 0.000 1.153 9 I CB 1.127 39.103 38.000 -0.039 0.000 1.274 9 I HN 0.267 nan 8.210 nan 0.000 0.469 10 L N 5.704 126.887 121.223 -0.066 0.000 2.361 10 L HA 0.560 4.901 4.340 0.001 0.000 0.278 10 L C 0.796 177.628 176.870 -0.064 0.000 1.113 10 L CA 0.485 55.288 54.840 -0.062 0.000 0.849 10 L CB 0.917 42.932 42.059 -0.073 0.000 1.155 10 L HN 0.785 nan 8.230 nan 0.000 0.452 11 A N 2.770 125.564 122.820 -0.043 0.000 2.282 11 A HA 0.770 5.090 4.320 0.001 0.000 0.319 11 A C 0.691 178.256 177.584 -0.032 0.000 1.121 11 A CA -0.196 51.821 52.037 -0.033 0.000 0.836 11 A CB 0.853 19.840 19.000 -0.022 0.000 1.146 11 A HN 0.758 nan 8.150 nan 0.000 0.494 12 T N -0.506 114.030 114.554 -0.030 0.000 3.073 12 T HA 0.431 4.782 4.350 0.001 0.000 0.264 12 T C 0.608 175.274 174.700 -0.057 0.000 0.893 12 T CA 0.711 62.781 62.100 -0.051 0.000 0.863 12 T CB -0.040 68.784 68.868 -0.075 0.000 1.247 12 T HN 2.362 nan 8.240 nan 0.000 0.546 13 G N 0.610 109.393 108.800 -0.029 0.000 3.138 13 G HA2 0.272 4.233 3.960 0.001 0.000 0.685 13 G HA3 0.272 4.233 3.960 0.001 0.000 0.685 13 G C 0.163 175.052 174.900 -0.020 0.000 0.995 13 G CA -0.103 44.988 45.100 -0.014 0.000 0.849 13 G HN 0.774 nan 8.290 nan 0.000 0.537 14 G N 0.387 109.200 108.800 0.023 0.000 3.400 14 G HA2 0.653 4.614 3.960 0.001 0.000 0.167 14 G HA3 0.653 4.614 3.960 0.001 0.000 0.167 14 G C 1.123 176.089 174.900 0.111 0.000 1.196 14 G CA 1.129 46.256 45.100 0.044 0.000 1.174 14 G HN 1.176 nan 8.290 nan 0.000 0.681 15 T N 1.134 115.781 114.554 0.156 0.000 2.937 15 T HA 0.044 4.395 4.350 0.001 0.000 0.260 15 T C 2.282 177.067 174.700 0.141 0.000 1.051 15 T CA 1.020 63.256 62.100 0.226 0.000 1.141 15 T CB -0.086 68.910 68.868 0.214 0.000 0.879 15 T HN 0.293 nan 8.240 nan 0.000 0.459 16 I N 1.007 121.638 120.570 0.102 0.000 2.530 16 I HA -0.038 4.133 4.170 0.001 0.000 0.257 16 I C 0.770 176.922 176.117 0.057 0.000 1.179 16 I CA 0.744 62.085 61.300 0.068 0.000 1.440 16 I CB -0.128 37.909 38.000 0.061 0.000 1.087 16 I HN 0.138 nan 8.210 nan 0.000 0.440 17 A N 0.823 123.683 122.820 0.067 0.000 3.159 17 A HA 0.678 4.998 4.320 0.001 0.000 0.330 17 A C -0.044 177.584 177.584 0.074 0.000 1.032 17 A CA 0.047 52.117 52.037 0.054 0.000 0.841 17 A CB -0.071 18.951 19.000 0.035 0.000 1.093 17 A HN 0.363 nan 8.150 nan 0.000 0.478 18 G N 0.271 109.135 108.800 0.106 0.000 2.711 18 G HA2 0.501 4.462 3.960 0.001 0.000 0.288 18 G HA3 0.501 4.462 3.960 0.001 0.000 0.288 18 G C -0.556 174.439 174.900 0.159 0.000 1.451 18 G CA -0.256 44.941 45.100 0.161 0.000 1.186 18 G HN 0.338 nan 8.290 nan 0.000 0.560 19 S N 0.161 115.933 115.700 0.120 0.000 2.565 19 S HA 0.730 5.201 4.470 0.001 0.000 0.274 19 S C 0.650 175.323 174.600 0.121 0.000 1.309 19 S CA -0.055 58.197 58.200 0.087 0.000 1.043 19 S CB 1.642 64.875 63.200 0.055 0.000 0.939 19 S HN 1.173 nan 8.310 nan 0.000 0.504 20 A N 1.371 124.232 122.820 0.069 0.000 2.288 20 A HA 0.810 5.130 4.320 0.001 0.000 0.328 20 A C 1.119 178.733 177.584 0.050 0.000 1.123 20 A CA -0.258 51.822 52.037 0.073 0.000 0.861 20 A CB 0.344 19.339 19.000 -0.008 0.000 1.272 20 A HN 0.902 nan 8.150 nan 0.000 0.490 21 A N -0.188 122.663 122.820 0.051 0.000 1.969 21 A HA 0.433 4.754 4.320 0.001 0.000 0.218 21 A C 1.282 178.877 177.584 0.019 0.000 1.169 21 A CA 2.162 54.219 52.037 0.034 0.000 0.635 21 A CB -0.518 18.503 19.000 0.035 0.000 0.810 21 A HN 1.952 nan 8.150 nan 0.000 0.445 22 A N -1.686 121.141 122.820 0.012 0.000 2.973 22 A HA 0.558 4.878 4.320 0.001 0.000 0.267 22 A C 0.743 178.323 177.584 -0.007 0.000 1.210 22 A CA 0.189 52.227 52.037 0.003 0.000 0.749 22 A CB -0.198 18.803 19.000 0.002 0.000 1.373 22 A HN 0.260 nan 8.150 nan 0.000 0.585 23 N N -1.318 117.376 118.700 -0.010 0.000 2.244 23 N HA -0.124 4.617 4.740 0.001 0.000 0.189 23 N C 1.562 177.057 175.510 -0.024 0.000 1.047 23 N CA 1.738 54.778 53.050 -0.016 0.000 0.870 23 N CB 0.012 38.492 38.487 -0.012 0.000 1.041 23 N HN 0.694 nan 8.380 nan 0.000 0.448 24 T N -1.459 113.083 114.554 -0.019 0.000 3.113 24 T HA -0.066 4.285 4.350 0.001 0.000 0.263 24 T C 0.839 175.522 174.700 -0.028 0.000 1.143 24 T CA 0.242 62.329 62.100 -0.023 0.000 1.090 24 T CB -0.164 68.695 68.868 -0.015 0.000 0.922 24 T HN 0.235 nan 8.240 nan 0.000 0.521 25 Q N 2.396 122.181 119.800 -0.025 0.000 2.281 25 Q HA 0.212 4.553 4.340 0.001 0.000 0.267 25 Q C -0.037 175.925 176.000 -0.064 0.000 1.053 25 Q CA 0.313 56.102 55.803 -0.024 0.000 0.905 25 Q CB 0.324 29.060 28.738 -0.002 0.000 1.195 25 Q HN 0.545 nan 8.270 nan 0.000 0.398 26 T N -0.157 114.354 114.554 -0.071 0.000 3.571 26 T HA 0.268 4.619 4.350 0.001 0.000 0.292 26 T C 0.375 175.019 174.700 -0.092 0.000 0.994 26 T CA -0.336 61.675 62.100 -0.149 0.000 0.996 26 T CB 0.651 69.447 68.868 -0.120 0.000 1.185 26 T HN 0.482 nan 8.240 nan 0.000 0.482 27 T N 0.110 114.670 114.554 0.011 0.000 3.105 27 T HA 0.391 4.742 4.350 0.001 0.000 0.257 27 T C 0.960 175.807 174.700 0.246 0.000 0.949 27 T CA 0.242 62.411 62.100 0.115 0.000 0.959 27 T CB 0.533 69.439 68.868 0.064 0.000 1.205 27 T HN 0.567 nan 8.240 nan 0.000 0.496 28 G N 1.768 110.699 108.800 0.220 0.000 2.468 28 G HA2 0.612 4.573 3.960 0.001 0.000 0.315 28 G HA3 0.612 4.573 3.960 0.001 0.000 0.315 28 G C -1.038 174.065 174.900 0.337 0.000 1.203 28 G CA -0.583 44.651 45.100 0.223 0.000 0.962 28 G HN 0.324 nan 8.290 nan 0.000 0.476 29 Y N -0.260 120.042 120.300 0.003 0.000 2.871 29 Y HA 0.719 5.270 4.550 0.001 0.000 0.331 29 Y C -1.232 174.670 175.900 0.003 0.000 1.378 29 Y CA -1.972 56.130 58.100 0.004 0.000 1.079 29 Y CB 0.986 39.450 38.460 0.006 0.000 1.441 29 Y HN 0.252 nan 8.280 nan 0.000 0.446 30 K N 1.118 121.523 120.400 0.008 0.000 2.324 30 K HA 0.855 5.175 4.320 0.001 0.000 0.253 30 K C -0.938 175.643 176.600 -0.032 0.000 0.932 30 K CA -0.625 55.608 56.287 -0.090 0.000 0.799 30 K CB 2.512 35.002 32.500 -0.016 0.000 1.154 30 K HN 1.002 nan 8.250 nan 0.000 0.425 31 A N 0.085 122.845 122.820 -0.100 0.000 2.288 31 A HA 0.707 5.027 4.320 0.001 0.000 0.328 31 A C 0.573 178.148 177.584 -0.015 0.000 1.123 31 A CA 0.018 52.045 52.037 -0.016 0.000 0.861 31 A CB 0.639 19.611 19.000 -0.047 0.000 1.272 31 A HN 0.806 nan 8.150 nan 0.000 0.490 32 G N -1.377 107.425 108.800 0.002 0.000 2.323 32 G HA2 0.105 4.065 3.960 0.001 0.000 0.292 32 G HA3 0.105 4.065 3.960 0.001 0.000 0.292 32 G C 0.674 175.571 174.900 -0.005 0.000 1.040 32 G CA 0.946 46.040 45.100 -0.009 0.000 0.942 32 G HN 1.944 nan 8.290 nan 0.000 0.506 33 A N -1.095 121.731 122.820 0.010 0.000 2.192 33 A HA 0.659 4.979 4.320 0.001 0.000 0.208 33 A C 0.963 178.554 177.584 0.013 0.000 1.220 33 A CA 0.470 52.514 52.037 0.011 0.000 0.900 33 A CB 0.465 19.477 19.000 0.021 0.000 0.937 33 A HN 0.663 nan 8.150 nan 0.000 0.487 34 L N 0.949 122.182 121.223 0.017 0.000 2.287 34 L HA 0.559 4.900 4.340 0.001 0.000 0.287 34 L C 0.849 177.725 176.870 0.009 0.000 1.022 34 L CA -0.878 53.971 54.840 0.015 0.000 0.814 34 L CB 1.432 43.504 42.059 0.021 0.000 1.217 34 L HN 0.269 nan 8.230 nan 0.000 0.420 35 G N 1.163 109.966 108.800 0.004 0.000 2.684 35 G HA2 0.243 4.204 3.960 0.001 0.000 0.255 35 G HA3 0.243 4.204 3.960 0.001 0.000 0.255 35 G C 1.005 175.905 174.900 0.001 0.000 1.219 35 G CA -0.092 45.008 45.100 -0.000 0.000 0.901 35 G HN 0.465 nan 8.290 nan 0.000 0.548 36 V N -0.006 119.906 119.914 -0.003 0.000 2.214 36 V HA -0.183 3.937 4.120 0.001 0.000 0.247 36 V C 2.604 178.698 176.094 -0.001 0.000 1.051 36 V CA 3.030 65.328 62.300 -0.004 0.000 1.003 36 V CB -0.695 31.123 31.823 -0.009 0.000 0.635 36 V HN 0.769 nan 8.190 nan 0.000 0.447 37 E N 0.819 121.018 120.200 -0.002 0.000 2.240 37 E HA -0.353 3.997 4.350 0.001 0.000 0.236 37 E C 2.295 178.896 176.600 0.002 0.000 1.085 37 E CA 3.071 59.471 56.400 -0.001 0.000 0.979 37 E CB -1.604 28.096 29.700 -0.001 0.000 0.845 37 E HN 0.946 nan 8.360 nan 0.000 0.483 38 T N 0.023 114.580 114.554 0.004 0.000 2.720 38 T HA -0.138 4.213 4.350 0.001 0.000 0.268 38 T C 2.273 176.979 174.700 0.009 0.000 1.037 38 T CA 1.604 63.708 62.100 0.006 0.000 1.144 38 T CB -0.624 68.249 68.868 0.008 0.000 0.864 38 T HN 0.113 nan 8.240 nan 0.000 0.444 39 L N 0.244 121.472 121.223 0.010 0.000 2.083 39 L HA 0.014 4.354 4.340 0.001 0.000 0.209 39 L C 2.827 179.704 176.870 0.013 0.000 1.083 39 L CA 1.311 56.159 54.840 0.013 0.000 0.752 39 L CB -0.634 41.432 42.059 0.013 0.000 0.899 39 L HN 0.283 nan 8.230 nan 0.000 0.433 40 I N -0.545 120.030 120.570 0.008 0.000 2.286 40 I HA -0.274 3.897 4.170 0.001 0.000 0.248 40 I C 2.661 178.785 176.117 0.011 0.000 1.115 40 I CA 0.941 62.245 61.300 0.007 0.000 1.392 40 I CB -0.231 37.770 38.000 0.001 0.000 1.065 40 I HN 0.395 nan 8.210 nan 0.000 0.418 41 Q N 0.743 120.549 119.800 0.010 0.000 2.049 41 Q HA -0.062 4.278 4.340 0.001 0.000 0.198 41 Q C 2.479 178.488 176.000 0.014 0.000 0.971 41 Q CA 1.604 57.413 55.803 0.010 0.000 0.833 41 Q CB -0.821 27.922 28.738 0.008 0.000 0.896 41 Q HN 0.496 nan 8.270 nan 0.000 0.434 42 A N 0.775 123.604 122.820 0.015 0.000 2.104 42 A HA -0.080 4.241 4.320 0.001 0.000 0.223 42 A C 0.947 178.544 177.584 0.022 0.000 1.164 42 A CA 1.268 53.315 52.037 0.016 0.000 0.659 42 A CB -0.081 18.928 19.000 0.016 0.000 0.808 42 A HN 0.156 nan 8.150 nan 0.000 0.465 43 V N -0.776 119.156 119.914 0.031 0.000 2.380 43 V HA 0.222 4.342 4.120 0.001 0.000 0.268 43 V C -2.385 173.738 176.094 0.049 0.000 1.008 43 V CA -0.749 61.580 62.300 0.048 0.000 0.823 43 V CB 1.506 33.374 31.823 0.075 0.000 1.053 43 V HN 0.130 nan 8.190 nan 0.000 0.446 44 P HA 0.040 nan 4.420 nan 0.000 0.242 44 P C 0.977 178.303 177.300 0.044 0.000 1.197 44 P CA 0.564 63.683 63.100 0.032 0.000 0.765 44 P CB 0.412 32.126 31.700 0.023 0.000 0.936 45 E N -0.789 119.458 120.200 0.078 0.000 2.358 45 E HA -0.001 4.349 4.350 0.001 0.000 0.195 45 E C 1.657 178.310 176.600 0.088 0.000 1.010 45 E CA 0.381 56.849 56.400 0.114 0.000 0.856 45 E CB -0.882 28.937 29.700 0.199 0.000 0.795 45 E HN 0.242 nan 8.360 nan 0.000 0.504 46 L N 1.175 122.431 121.223 0.056 0.000 2.191 46 L HA -0.183 4.158 4.340 0.001 0.000 0.212 46 L C 2.015 178.850 176.870 -0.059 0.000 1.103 46 L CA 1.248 56.068 54.840 -0.033 0.000 0.769 46 L CB -0.342 41.710 42.059 -0.011 0.000 0.908 46 L HN 0.210 nan 8.230 nan 0.000 0.438 47 K N -1.417 118.968 120.400 -0.024 0.000 2.525 47 K HA -0.016 4.305 4.320 0.001 0.000 0.192 47 K C 1.242 177.823 176.600 -0.031 0.000 1.029 47 K CA 1.032 57.303 56.287 -0.026 0.000 1.029 47 K CB -0.281 32.213 32.500 -0.011 0.000 0.814 47 K HN 0.129 nan 8.250 nan 0.000 0.503 48 T N 1.180 115.712 114.554 -0.037 0.000 3.067 48 T HA 0.141 4.492 4.350 0.001 0.000 0.257 48 T C 1.575 176.236 174.700 -0.065 0.000 1.105 48 T CA 0.361 62.441 62.100 -0.033 0.000 1.104 48 T CB 0.015 68.878 68.868 -0.007 0.000 0.925 48 T HN 0.148 nan 8.240 nan 0.000 0.498 49 L N -0.177 120.980 121.223 -0.110 0.000 2.357 49 L HA 0.545 4.886 4.340 0.001 0.000 0.211 49 L C 1.086 177.901 176.870 -0.092 0.000 1.075 49 L CA 0.080 54.839 54.840 -0.134 0.000 0.830 49 L CB -0.048 41.866 42.059 -0.241 0.000 0.996 49 L HN 0.235 nan 8.230 nan 0.000 0.467 50 A N -0.818 121.956 122.820 -0.077 0.000 2.467 50 A HA 0.394 4.714 4.320 0.001 0.000 0.301 50 A C -1.496 176.062 177.584 -0.042 0.000 1.126 50 A CA -0.692 51.312 52.037 -0.055 0.000 0.632 50 A CB 0.552 19.518 19.000 -0.057 0.000 1.331 50 A HN 0.103 nan 8.150 nan 0.000 0.482 51 N N 0.413 119.093 118.700 -0.034 0.000 2.462 51 N HA 0.479 5.220 4.740 0.001 0.000 0.242 51 N C -1.058 174.436 175.510 -0.027 0.000 1.010 51 N CA -0.133 52.901 53.050 -0.026 0.000 0.939 51 N CB 0.941 39.416 38.487 -0.021 0.000 1.127 51 N HN 0.475 nan 8.380 nan 0.000 0.509 52 I N 2.013 122.567 120.570 -0.026 0.000 2.440 52 I HA 0.221 4.391 4.170 0.001 0.000 0.294 52 I C 0.285 176.390 176.117 -0.020 0.000 0.995 52 I CA -0.214 61.071 61.300 -0.025 0.000 1.306 52 I CB 1.070 39.055 38.000 -0.026 0.000 1.407 52 I HN 0.367 nan 8.210 nan 0.000 0.501 53 K N 4.092 124.479 120.400 -0.021 0.000 2.464 53 K HA 0.747 5.068 4.320 0.001 0.000 0.253 53 K C -1.177 175.411 176.600 -0.020 0.000 0.933 53 K CA -0.578 55.698 56.287 -0.018 0.000 0.801 53 K CB 2.303 34.793 32.500 -0.018 0.000 1.271 53 K HN 0.785 nan 8.250 nan 0.000 0.430 54 G N 2.371 111.161 108.800 -0.018 0.000 2.667 54 G HA2 0.503 4.464 3.960 0.001 0.000 0.298 54 G HA3 0.503 4.464 3.960 0.001 0.000 0.298 54 G C -1.783 173.106 174.900 -0.018 0.000 1.377 54 G CA -0.723 44.365 45.100 -0.019 0.000 0.964 54 G HN 0.662 nan 8.290 nan 0.000 0.493 55 E N 1.111 121.299 120.200 -0.020 0.000 2.311 55 E HA 0.304 4.654 4.350 0.001 0.000 0.281 55 E C -0.985 175.603 176.600 -0.020 0.000 0.905 55 E CA -0.810 55.579 56.400 -0.018 0.000 0.778 55 E CB 1.691 31.380 29.700 -0.017 0.000 1.240 55 E HN 0.439 nan 8.360 nan 0.000 0.410 56 Q N 1.519 121.309 119.800 -0.018 0.000 2.373 56 Q HA 0.232 4.573 4.340 0.001 0.000 0.255 56 Q C 0.216 176.204 176.000 -0.020 0.000 0.980 56 Q CA -0.139 55.653 55.803 -0.019 0.000 0.882 56 Q CB 1.938 30.666 28.738 -0.016 0.000 1.249 56 Q HN 0.588 nan 8.270 nan 0.000 0.438 57 V N -0.370 119.530 119.914 -0.023 0.000 3.245 57 V HA 0.130 4.251 4.120 0.001 0.000 0.246 57 V C 0.509 176.588 176.094 -0.025 0.000 1.487 57 V CA 1.022 63.309 62.300 -0.022 0.000 1.154 57 V CB 0.691 32.501 31.823 -0.023 0.000 0.971 57 V HN 0.832 nan 8.190 nan 0.000 0.443 58 A N -1.259 121.542 122.820 -0.031 0.000 1.949 58 A HA 0.388 4.708 4.320 0.001 0.000 0.200 58 A C 1.051 178.612 177.584 -0.039 0.000 1.832 58 A CA 0.898 52.913 52.037 -0.038 0.000 1.004 58 A CB 0.337 19.306 19.000 -0.051 0.000 1.102 58 A HN 0.544 nan 8.150 nan 0.000 0.595 59 S N -0.193 115.483 115.700 -0.040 0.000 3.608 59 S HA -0.151 4.319 4.470 0.001 0.000 0.382 59 S C -0.255 174.321 174.600 -0.041 0.000 0.945 59 S CA 1.060 59.239 58.200 -0.035 0.000 1.256 59 S CB -2.227 60.958 63.200 -0.024 0.000 0.913 59 S HN 1.486 nan 8.310 nan 0.000 0.518 60 I N -3.068 117.468 120.570 -0.058 0.000 2.913 60 I HA 0.852 5.023 4.170 0.001 0.000 0.302 60 I C 0.327 176.396 176.117 -0.080 0.000 1.246 60 I CA -1.125 60.137 61.300 -0.062 0.000 1.010 60 I CB 1.547 39.510 38.000 -0.061 0.000 1.259 60 I HN 0.182 nan 8.210 nan 0.000 0.434 61 G N 1.711 110.468 108.800 -0.072 0.000 2.432 61 G HA2 0.180 4.140 3.960 0.001 0.000 0.239 61 G HA3 0.180 4.140 3.960 0.001 0.000 0.239 61 G C 0.695 175.546 174.900 -0.081 0.000 1.291 61 G CA 0.340 45.395 45.100 -0.074 0.000 0.863 61 G HN 0.877 nan 8.290 nan 0.000 0.560 62 S N 0.765 116.422 115.700 -0.071 0.000 2.374 62 S HA -0.166 4.304 4.470 0.001 0.000 0.227 62 S C 2.222 176.820 174.600 -0.004 0.000 1.037 62 S CA 1.920 60.083 58.200 -0.062 0.000 1.024 62 S CB -0.196 63.031 63.200 0.046 0.000 0.861 62 S HN 0.777 nan 8.310 nan 0.000 0.456 63 E N 0.672 120.872 120.200 -0.001 0.000 2.515 63 E HA -0.025 4.325 4.350 0.001 0.000 0.201 63 E C 0.404 176.999 176.600 -0.009 0.000 1.071 63 E CA 0.535 56.938 56.400 0.004 0.000 0.880 63 E CB -0.568 29.129 29.700 -0.005 0.000 0.828 63 E HN 0.485 nan 8.360 nan 0.000 0.540 64 N N 0.430 119.117 118.700 -0.023 0.000 2.282 64 N HA 0.145 4.886 4.740 0.001 0.000 0.240 64 N C -0.443 175.051 175.510 -0.027 0.000 1.182 64 N CA -0.139 52.896 53.050 -0.025 0.000 0.874 64 N CB 0.550 39.017 38.487 -0.033 0.000 1.126 64 N HN 0.240 nan 8.380 nan 0.000 0.516 65 M N 1.722 121.309 119.600 -0.022 0.000 2.146 65 M HA 0.146 4.627 4.480 0.001 0.000 0.357 65 M C 0.197 176.488 176.300 -0.016 0.000 1.261 65 M CA -0.146 55.140 55.300 -0.023 0.000 1.106 65 M CB 0.687 33.279 32.600 -0.014 0.000 1.612 65 M HN 0.041 nan 8.290 nan 0.000 0.470 66 T N 0.682 115.217 114.554 -0.030 0.000 2.936 66 T HA 0.360 4.711 4.350 0.001 0.000 0.282 66 T C 1.090 175.749 174.700 -0.069 0.000 1.003 66 T CA -0.316 61.763 62.100 -0.036 0.000 1.005 66 T CB 1.388 70.240 68.868 -0.028 0.000 1.097 66 T HN 0.783 nan 8.240 nan 0.000 0.532 67 S N 0.502 116.158 115.700 -0.073 0.000 2.383 67 S HA -0.195 4.276 4.470 0.001 0.000 0.227 67 S C 1.507 176.031 174.600 -0.126 0.000 1.026 67 S CA 1.545 59.667 58.200 -0.130 0.000 0.981 67 S CB -1.166 61.993 63.200 -0.068 0.000 0.818 67 S HN 0.925 nan 8.310 nan 0.000 0.472 68 D N 1.505 121.866 120.400 -0.065 0.000 2.271 68 D HA -0.108 4.533 4.640 0.001 0.000 0.207 68 D C 1.557 177.821 176.300 -0.059 0.000 0.983 68 D CA 1.100 55.072 54.000 -0.046 0.000 0.878 68 D CB -0.490 40.294 40.800 -0.026 0.000 0.920 68 D HN 0.446 nan 8.370 nan 0.000 0.479 69 V N 0.142 120.009 119.914 -0.078 0.000 2.725 69 V HA -0.033 4.088 4.120 0.001 0.000 0.247 69 V C 2.549 178.580 176.094 -0.106 0.000 1.058 69 V CA 0.570 62.827 62.300 -0.071 0.000 1.080 69 V CB -0.416 31.373 31.823 -0.057 0.000 0.713 69 V HN 0.263 nan 8.190 nan 0.000 0.465 70 L N -0.382 120.715 121.223 -0.209 0.000 1.989 70 L HA -0.211 4.130 4.340 0.001 0.000 0.211 70 L C 2.492 179.210 176.870 -0.253 0.000 1.071 70 L CA 1.742 56.360 54.840 -0.369 0.000 0.749 70 L CB -0.685 40.823 42.059 -0.918 0.000 0.890 70 L HN 0.295 nan 8.230 nan 0.000 0.431 71 L N -0.640 120.476 121.223 -0.178 0.000 1.963 71 L HA -0.314 4.026 4.340 0.001 0.000 0.220 71 L C 2.641 179.523 176.870 0.021 0.000 1.076 71 L CA 2.100 56.950 54.840 0.016 0.000 0.772 71 L CB -1.290 40.788 42.059 0.030 0.000 0.892 71 L HN 0.287 nan 8.230 nan 0.000 0.435 72 T N 0.181 114.730 114.554 -0.008 0.000 2.684 72 T HA -0.274 4.076 4.350 0.001 0.000 0.267 72 T C 1.753 176.457 174.700 0.008 0.000 1.032 72 T CA 2.008 64.107 62.100 -0.001 0.000 1.155 72 T CB -0.352 68.508 68.868 -0.014 0.000 0.857 72 T HN 0.126 nan 8.240 nan 0.000 0.457 73 L N 1.366 122.591 121.223 0.003 0.000 2.027 73 L HA -0.055 4.286 4.340 0.001 0.000 0.206 73 L C 2.688 179.591 176.870 0.055 0.000 1.074 73 L CA 2.158 57.012 54.840 0.022 0.000 0.745 73 L CB -0.943 41.133 42.059 0.028 0.000 0.898 73 L HN 0.374 nan 8.230 nan 0.000 0.433 74 S N -0.944 114.815 115.700 0.097 0.000 2.356 74 S HA -0.250 4.221 4.470 0.001 0.000 0.223 74 S C 1.995 176.644 174.600 0.081 0.000 1.032 74 S CA 1.333 59.613 58.200 0.133 0.000 1.005 74 S CB -0.663 62.678 63.200 0.235 0.000 0.867 74 S HN 0.460 nan 8.310 nan 0.000 0.449 75 K N 0.887 121.327 120.400 0.066 0.000 2.057 75 K HA -0.046 4.275 4.320 0.001 0.000 0.207 75 K C 2.524 179.141 176.600 0.029 0.000 1.049 75 K CA 1.417 57.730 56.287 0.043 0.000 0.931 75 K CB -0.204 32.317 32.500 0.035 0.000 0.714 75 K HN 0.213 nan 8.250 nan 0.000 0.440 76 R N 1.396 121.910 120.500 0.024 0.000 2.081 76 R HA -0.124 4.217 4.340 0.001 0.000 0.235 76 R C 2.018 178.323 176.300 0.010 0.000 1.131 76 R CA 1.762 57.869 56.100 0.012 0.000 0.960 76 R CB -0.677 29.626 30.300 0.004 0.000 0.856 76 R HN 0.178 nan 8.270 nan 0.000 0.436 77 V N -0.842 119.082 119.914 0.017 0.000 2.548 77 V HA -0.098 4.022 4.120 0.001 0.000 0.249 77 V C 1.880 177.983 176.094 0.016 0.000 1.055 77 V CA 1.822 64.129 62.300 0.012 0.000 1.065 77 V CB -0.738 31.097 31.823 0.019 0.000 0.681 77 V HN 0.240 nan 8.190 nan 0.000 0.462 78 N N 1.781 120.495 118.700 0.024 0.000 2.058 78 N HA -0.210 4.530 4.740 0.001 0.000 0.191 78 N C 1.982 177.499 175.510 0.011 0.000 1.037 78 N CA 2.149 55.211 53.050 0.019 0.000 0.848 78 N CB -0.263 38.238 38.487 0.023 0.000 1.021 78 N HN 0.890 nan 8.380 nan 0.000 0.422 79 E N 0.981 121.187 120.200 0.010 0.000 2.265 79 E HA -0.120 4.230 4.350 0.001 0.000 0.196 79 E C 1.871 178.472 176.600 0.002 0.000 0.996 79 E CA 0.754 57.157 56.400 0.006 0.000 0.832 79 E CB -0.289 29.415 29.700 0.005 0.000 0.756 79 E HN 0.343 nan 8.360 nan 0.000 0.491 80 L N 0.276 121.500 121.223 0.001 0.000 2.307 80 L HA 0.062 4.402 4.340 0.001 0.000 0.211 80 L C 2.293 179.161 176.870 -0.003 0.000 1.099 80 L CA 0.257 55.095 54.840 -0.003 0.000 0.816 80 L CB 0.019 42.074 42.059 -0.007 0.000 0.952 80 L HN 0.237 nan 8.230 nan 0.000 0.455 81 L N -0.666 120.557 121.223 0.000 0.000 2.418 81 L HA -0.009 4.332 4.340 0.001 0.000 0.218 81 L C 2.527 179.397 176.870 -0.001 0.000 1.125 81 L CA 0.495 55.335 54.840 0.001 0.000 0.835 81 L CB -0.343 41.719 42.059 0.005 0.000 0.953 81 L HN 0.186 nan 8.230 nan 0.000 0.454 82 A N -0.145 122.675 122.820 -0.000 0.000 2.119 82 A HA -0.022 4.299 4.320 0.001 0.000 0.216 82 A C 1.130 178.712 177.584 -0.003 0.000 1.152 82 A CA 0.162 52.198 52.037 -0.001 0.000 0.708 82 A CB -0.224 18.776 19.000 -0.000 0.000 0.805 82 A HN 0.240 nan 8.150 nan 0.000 0.460 83 R N 0.800 121.298 120.500 -0.003 0.000 2.316 83 R HA 0.216 4.556 4.340 0.001 0.000 0.314 83 R C 0.514 176.811 176.300 -0.005 0.000 1.069 83 R CA 0.040 56.138 56.100 -0.004 0.000 0.959 83 R CB 0.473 30.770 30.300 -0.005 0.000 0.987 83 R HN 0.284 nan 8.270 nan 0.000 0.446 84 S N 1.995 117.692 115.700 -0.005 0.000 2.626 84 S HA -0.115 4.356 4.470 0.001 0.000 0.245 84 S C 0.590 175.187 174.600 -0.006 0.000 0.973 84 S CA 1.148 59.345 58.200 -0.005 0.000 0.959 84 S CB -0.346 62.851 63.200 -0.005 0.000 0.762 84 S HN 0.694 nan 8.310 nan 0.000 0.539 85 D N -0.161 120.235 120.400 -0.006 0.000 2.673 85 D HA 0.144 4.785 4.640 0.001 0.000 0.278 85 D C -0.441 175.854 176.300 -0.009 0.000 1.393 85 D CA -0.203 53.793 54.000 -0.008 0.000 0.805 85 D CB -0.157 40.639 40.800 -0.007 0.000 1.110 85 D HN 0.125 nan 8.370 nan 0.000 0.476 86 V N 0.895 120.804 119.914 -0.009 0.000 2.525 86 V HA 0.276 4.396 4.120 0.001 0.000 0.299 86 V C 0.135 176.223 176.094 -0.009 0.000 1.034 86 V CA -0.693 61.601 62.300 -0.010 0.000 0.863 86 V CB 2.112 33.929 31.823 -0.010 0.000 0.999 86 V HN -0.097 nan 8.190 nan 0.000 0.423 87 D N 3.010 123.404 120.400 -0.011 0.000 2.301 87 D HA 0.275 4.916 4.640 0.001 0.000 0.206 87 D C 0.871 177.166 176.300 -0.007 0.000 0.979 87 D CA 1.236 55.230 54.000 -0.009 0.000 0.874 87 D CB 1.416 42.209 40.800 -0.011 0.000 0.968 87 D HN 0.759 nan 8.370 nan 0.000 0.510 88 G N -0.221 108.573 108.800 -0.010 0.000 2.601 88 G HA2 0.456 4.416 3.960 0.001 0.000 0.291 88 G HA3 0.456 4.416 3.960 0.001 0.000 0.291 88 G C -1.540 173.349 174.900 -0.018 0.000 1.456 88 G CA -0.509 44.586 45.100 -0.009 0.000 0.804 88 G HN -0.062 nan 8.290 nan 0.000 0.499 89 V N -0.446 119.456 119.914 -0.020 0.000 2.815 89 V HA 0.815 4.935 4.120 0.001 0.000 0.314 89 V C -0.424 175.635 176.094 -0.059 0.000 1.064 89 V CA -0.809 61.466 62.300 -0.041 0.000 0.952 89 V CB 2.021 33.816 31.823 -0.047 0.000 1.020 89 V HN 0.685 nan 8.190 nan 0.000 0.439 90 V N 4.335 124.198 119.914 -0.086 0.000 2.532 90 V HA 0.474 4.595 4.120 0.001 0.000 0.294 90 V C -0.594 175.404 176.094 -0.160 0.000 1.036 90 V CA -0.183 62.055 62.300 -0.103 0.000 0.876 90 V CB 1.616 33.402 31.823 -0.061 0.000 1.012 90 V HN 0.670 nan 8.190 nan 0.000 0.432 91 I N 4.197 124.591 120.570 -0.293 0.000 2.392 91 I HA 0.536 4.707 4.170 0.001 0.000 0.295 91 I C 0.640 176.622 176.117 -0.224 0.000 0.985 91 I CA -0.346 60.736 61.300 -0.363 0.000 1.221 91 I CB 2.282 39.809 38.000 -0.789 0.000 1.366 91 I HN 0.679 nan 8.210 nan 0.000 0.467 92 T N 1.967 116.468 114.554 -0.088 0.000 2.902 92 T HA 0.510 4.861 4.350 0.001 0.000 0.283 92 T C -0.550 174.232 174.700 0.137 0.000 1.009 92 T CA -0.497 61.618 62.100 0.025 0.000 1.051 92 T CB 1.840 70.717 68.868 0.015 0.000 0.999 92 T HN 0.634 nan 8.240 nan 0.000 0.474 93 H N -0.150 118.966 119.070 0.077 0.000 2.981 93 H HA 0.472 5.028 4.556 0.001 0.000 0.327 93 H C 0.109 175.504 175.328 0.112 0.000 1.342 93 H CA -0.251 55.872 56.048 0.124 0.000 1.123 93 H CB 1.642 31.564 29.762 0.267 0.000 1.851 93 H HN 1.044 nan 8.280 nan 0.000 0.531 94 G N -0.552 108.346 108.800 0.165 0.000 2.588 94 G HA2 0.271 4.232 3.960 0.001 0.000 0.281 94 G HA3 0.271 4.232 3.960 0.001 0.000 0.281 94 G C 0.910 176.018 174.900 0.347 0.000 1.236 94 G CA 0.308 45.528 45.100 0.200 0.000 0.969 94 G HN 0.624 nan 8.290 nan 0.000 0.504 95 T N -2.982 111.741 114.554 0.280 0.000 3.040 95 T HA 0.032 4.383 4.350 0.001 0.000 0.252 95 T C 1.460 176.342 174.700 0.305 0.000 1.064 95 T CA 1.193 63.508 62.100 0.358 0.000 1.110 95 T CB -0.125 68.989 68.868 0.411 0.000 0.921 95 T HN 0.396 nan 8.240 nan 0.000 0.480 96 D N 2.816 123.339 120.400 0.207 0.000 2.127 96 D HA -0.116 4.524 4.640 0.001 0.000 0.190 96 D C 1.594 177.978 176.300 0.139 0.000 1.000 96 D CA 2.101 56.183 54.000 0.137 0.000 0.839 96 D CB -0.359 40.496 40.800 0.092 0.000 0.955 96 D HN 0.655 nan 8.370 nan 0.000 0.446 97 T N -1.590 113.072 114.554 0.180 0.000 3.275 97 T HA 0.269 4.620 4.350 0.001 0.000 0.265 97 T C 0.844 175.616 174.700 0.121 0.000 0.978 97 T CA -0.430 61.760 62.100 0.151 0.000 0.923 97 T CB 0.012 68.966 68.868 0.143 0.000 1.126 97 T HN -0.056 nan 8.240 nan 0.000 0.538 98 L N 1.038 122.333 121.223 0.120 0.000 2.599 98 L HA 0.308 4.649 4.340 0.001 0.000 0.230 98 L C 0.871 177.716 176.870 -0.041 0.000 1.141 98 L CA 0.960 55.772 54.840 -0.047 0.000 0.877 98 L CB -0.311 41.795 42.059 0.078 0.000 1.009 98 L HN 0.179 nan 8.230 nan 0.000 0.447 99 D N -1.232 119.190 120.400 0.038 0.000 2.240 99 D HA -0.074 4.567 4.640 0.001 0.000 0.206 99 D C 1.749 178.048 176.300 -0.001 0.000 0.963 99 D CA 0.796 54.816 54.000 0.032 0.000 0.863 99 D CB 0.368 41.198 40.800 0.050 0.000 0.973 99 D HN 0.353 nan 8.370 nan 0.000 0.501 100 E N -0.016 120.186 120.200 0.004 0.000 2.052 100 E HA 0.068 4.418 4.350 0.001 0.000 0.192 100 E C 2.052 178.659 176.600 0.011 0.000 0.958 100 E CA 0.536 56.965 56.400 0.048 0.000 0.835 100 E CB -0.148 29.590 29.700 0.063 0.000 0.811 100 E HN -0.106 nan 8.360 nan 0.000 0.462 101 S N 1.481 117.125 115.700 -0.094 0.000 2.393 101 S HA -0.201 4.270 4.470 0.001 0.000 0.235 101 S C -0.870 173.569 174.600 -0.269 0.000 1.061 101 S CA 2.225 60.327 58.200 -0.164 0.000 1.129 101 S CB -1.420 61.594 63.200 -0.310 0.000 1.011 101 S HN 0.147 nan 8.310 nan 0.000 0.436 102 P HA -0.137 nan 4.420 nan 0.000 0.215 102 P C 1.266 178.491 177.300 -0.125 0.000 1.157 102 P CA 1.063 63.737 63.100 -0.710 0.000 0.874 102 P CB -0.104 31.167 31.700 -0.714 0.000 0.790 103 Y N -1.002 119.202 120.300 -0.160 0.000 2.274 103 Y HA -0.175 4.376 4.550 0.001 0.000 0.290 103 Y C 2.150 178.037 175.900 -0.021 0.000 1.145 103 Y CA 0.838 58.891 58.100 -0.077 0.000 1.203 103 Y CB -1.113 37.307 38.460 -0.067 0.000 0.984 103 Y HN -0.140 nan 8.280 nan 0.000 0.533 104 F N -0.187 119.685 119.950 -0.129 0.000 2.084 104 F HA -0.214 4.313 4.527 0.001 0.000 0.296 104 F C 2.066 177.791 175.800 -0.125 0.000 1.111 104 F CA 1.768 59.661 58.000 -0.179 0.000 1.224 104 F CB -0.588 38.359 39.000 -0.090 0.000 0.991 104 F HN -0.040 nan 8.300 nan 0.000 0.471 105 L N 0.104 121.496 121.223 0.282 0.000 2.083 105 L HA -0.241 4.099 4.340 0.001 0.000 0.209 105 L C 2.049 178.962 176.870 0.072 0.000 1.083 105 L CA 1.664 56.635 54.840 0.217 0.000 0.752 105 L CB -0.981 41.265 42.059 0.311 0.000 0.899 105 L HN 0.245 nan 8.230 nan 0.000 0.433 106 N N 0.055 118.781 118.700 0.044 0.000 2.430 106 N HA -0.185 4.556 4.740 0.001 0.000 0.186 106 N C 1.319 176.810 175.510 -0.032 0.000 1.032 106 N CA 0.958 54.032 53.050 0.040 0.000 0.893 106 N CB 0.149 38.677 38.487 0.069 0.000 0.957 106 N HN 0.129 nan 8.380 nan 0.000 0.442 107 L N -1.313 119.798 121.223 -0.186 0.000 2.638 107 L HA 0.229 4.570 4.340 0.001 0.000 0.232 107 L C 1.733 178.493 176.870 -0.183 0.000 1.099 107 L CA 0.769 55.464 54.840 -0.241 0.000 0.883 107 L CB 0.118 41.867 42.059 -0.518 0.000 1.136 107 L HN 0.302 nan 8.230 nan 0.000 0.492 108 T N -5.893 108.561 114.554 -0.167 0.000 2.959 108 T HA 0.237 4.588 4.350 0.001 0.000 0.254 108 T C 0.670 175.361 174.700 -0.015 0.000 1.003 108 T CA -0.067 61.968 62.100 -0.109 0.000 0.950 108 T CB 0.016 68.786 68.868 -0.162 0.000 1.090 108 T HN -0.161 nan 8.240 nan 0.000 0.503 109 V N 3.082 123.006 119.914 0.017 0.000 2.572 109 V HA 0.281 4.402 4.120 0.001 0.000 0.291 109 V C 0.362 176.465 176.094 0.016 0.000 1.039 109 V CA -0.184 62.138 62.300 0.036 0.000 1.055 109 V CB 0.899 32.760 31.823 0.064 0.000 0.969 109 V HN 0.280 nan 8.190 nan 0.000 0.482 110 K N 3.387 123.793 120.400 0.010 0.000 3.095 110 K HA 0.377 4.697 4.320 0.001 0.000 0.220 110 K C -0.203 176.394 176.600 -0.006 0.000 1.216 110 K CA 0.104 56.389 56.287 -0.004 0.000 1.167 110 K CB 0.906 33.402 32.500 -0.006 0.000 1.199 110 K HN 0.575 nan 8.250 nan 0.000 0.458 111 S N 0.982 116.682 115.700 -0.001 0.000 2.543 111 S HA 0.109 4.580 4.470 0.001 0.000 0.271 111 S C 0.152 174.752 174.600 0.001 0.000 1.148 111 S CA -0.678 57.521 58.200 -0.002 0.000 0.914 111 S CB 0.990 64.193 63.200 0.004 0.000 1.096 111 S HN 0.421 nan 8.310 nan 0.000 0.471 112 D N 2.880 123.275 120.400 -0.007 0.000 2.378 112 D HA -0.035 4.605 4.640 0.001 0.000 0.227 112 D C 0.020 176.325 176.300 0.008 0.000 1.012 112 D CA 0.237 54.235 54.000 -0.003 0.000 0.905 112 D CB 0.076 40.867 40.800 -0.015 0.000 0.895 112 D HN 0.403 nan 8.370 nan 0.000 0.532 113 K N 1.450 121.855 120.400 0.009 0.000 2.295 113 K HA 0.228 4.549 4.320 0.001 0.000 0.270 113 K C -2.406 174.208 176.600 0.023 0.000 1.011 113 K CA -1.540 54.754 56.287 0.011 0.000 0.953 113 K CB 0.351 32.855 32.500 0.006 0.000 0.956 113 K HN -0.038 nan 8.250 nan 0.000 0.477 114 P HA -0.077 nan 4.420 nan 0.000 0.265 114 P C -1.065 176.259 177.300 0.039 0.000 1.193 114 P CA -0.021 63.102 63.100 0.039 0.000 0.765 114 P CB 0.561 32.283 31.700 0.036 0.000 0.823 115 V N 5.534 125.486 119.914 0.063 0.000 2.447 115 V HA 0.394 4.515 4.120 0.001 0.000 0.292 115 V C -1.025 175.130 176.094 0.101 0.000 1.021 115 V CA -0.631 61.706 62.300 0.063 0.000 0.850 115 V CB 1.725 33.605 31.823 0.093 0.000 1.005 115 V HN 0.134 nan 8.190 nan 0.000 0.426 116 V N 7.933 127.875 119.914 0.047 0.000 2.409 116 V HA 0.554 4.675 4.120 0.001 0.000 0.291 116 V C -0.281 175.831 176.094 0.030 0.000 1.020 116 V CA -0.520 61.829 62.300 0.082 0.000 0.848 116 V CB 1.499 33.350 31.823 0.048 0.000 0.990 116 V HN 0.757 nan 8.190 nan 0.000 0.430 117 F N 3.392 123.339 119.950 -0.006 0.000 2.380 117 F HA 0.767 5.295 4.527 0.001 0.000 0.321 117 F C 0.280 176.061 175.800 -0.031 0.000 1.103 117 F CA -0.266 57.723 58.000 -0.019 0.000 1.067 117 F CB 1.806 40.773 39.000 -0.055 0.000 1.265 117 F HN 0.312 nan 8.300 nan 0.000 0.517 118 V N 1.151 121.153 119.914 0.147 0.000 3.023 118 V HA 0.854 4.974 4.120 0.001 0.000 0.294 118 V C -1.597 174.545 176.094 0.081 0.000 1.324 118 V CA -0.230 62.111 62.300 0.068 0.000 0.979 118 V CB 1.551 33.394 31.823 0.033 0.000 1.093 118 V HN 1.118 nan 8.190 nan 0.000 0.434 119 A N 4.305 127.150 122.820 0.041 0.000 2.568 119 A HA 1.109 5.429 4.320 0.001 0.000 0.291 119 A C -0.737 176.883 177.584 0.061 0.000 1.159 119 A CA -0.177 51.904 52.037 0.073 0.000 0.679 119 A CB 1.610 20.671 19.000 0.102 0.000 1.285 119 A HN 2.417 nan 8.150 nan 0.000 0.428 120 A N -0.600 122.276 122.820 0.094 0.000 2.527 120 A HA 0.724 5.045 4.320 0.001 0.000 0.293 120 A C -0.160 177.496 177.584 0.120 0.000 1.117 120 A CA -0.433 51.657 52.037 0.088 0.000 0.723 120 A CB 1.193 20.230 19.000 0.061 0.000 1.313 120 A HN 0.737 nan 8.150 nan 0.000 0.411 121 M N -0.038 119.621 119.600 0.098 0.000 2.313 121 M HA 0.214 4.694 4.480 0.001 0.000 0.273 121 M C 0.357 176.667 176.300 0.017 0.000 1.049 121 M CA 0.715 56.072 55.300 0.095 0.000 1.004 121 M CB -0.142 32.523 32.600 0.108 0.000 1.461 121 M HN 0.722 nan 8.290 nan 0.000 0.514 122 R N -0.149 120.334 120.500 -0.028 0.000 2.867 122 R HA 0.520 4.861 4.340 0.001 0.000 0.268 122 R C -2.647 173.547 176.300 -0.177 0.000 1.014 122 R CA -1.652 54.375 56.100 -0.122 0.000 0.946 122 R CB 1.350 31.601 30.300 -0.081 0.000 1.208 122 R HN -0.148 nan 8.270 nan 0.000 0.477 123 P HA 0.086 nan 4.420 nan 0.000 0.274 123 P C -0.253 176.990 177.300 -0.096 0.000 1.231 123 P CA -0.015 62.935 63.100 -0.250 0.000 0.790 123 P CB 0.811 32.309 31.700 -0.336 0.000 0.951 124 A N 1.714 124.514 122.820 -0.033 0.000 2.225 124 A HA -0.106 4.215 4.320 0.001 0.000 0.215 124 A C 1.495 179.067 177.584 -0.020 0.000 1.164 124 A CA 1.970 53.999 52.037 -0.013 0.000 0.710 124 A CB -1.385 17.621 19.000 0.009 0.000 0.780 124 A HN 0.634 nan 8.150 nan 0.000 0.473 125 T N -3.697 110.836 114.554 -0.034 0.000 3.054 125 T HA 0.597 4.947 4.350 0.001 0.000 0.255 125 T C 0.755 175.430 174.700 -0.042 0.000 1.035 125 T CA 0.388 62.471 62.100 -0.029 0.000 0.941 125 T CB -0.250 68.606 68.868 -0.019 0.000 1.026 125 T HN 0.550 nan 8.240 nan 0.000 0.533 126 A N 1.260 124.044 122.820 -0.061 0.000 2.429 126 A HA 0.567 4.888 4.320 0.001 0.000 0.242 126 A C 1.557 179.117 177.584 -0.039 0.000 1.088 126 A CA -0.455 51.545 52.037 -0.062 0.000 0.784 126 A CB -0.128 18.825 19.000 -0.078 0.000 1.038 126 A HN 0.390 nan 8.150 nan 0.000 0.501 127 I N -0.105 120.445 120.570 -0.034 0.000 2.163 127 I HA -0.167 4.003 4.170 0.001 0.000 0.243 127 I C 0.988 177.092 176.117 -0.023 0.000 1.085 127 I CA 1.635 62.920 61.300 -0.025 0.000 1.347 127 I CB -0.056 37.931 38.000 -0.021 0.000 1.044 127 I HN 0.487 nan 8.210 nan 0.000 0.408 128 S N 1.044 116.729 115.700 -0.024 0.000 2.384 128 S HA 0.484 4.954 4.470 0.001 0.000 0.227 128 S C 0.175 174.762 174.600 -0.021 0.000 1.257 128 S CA -0.586 57.602 58.200 -0.021 0.000 1.249 128 S CB 0.447 63.636 63.200 -0.018 0.000 1.018 128 S HN 0.321 nan 8.310 nan 0.000 0.478 129 A N 1.845 124.650 122.820 -0.024 0.000 2.603 129 A HA 0.081 4.401 4.320 0.001 0.000 0.235 129 A C 1.075 178.651 177.584 -0.013 0.000 1.035 129 A CA 0.234 52.258 52.037 -0.022 0.000 0.755 129 A CB 0.111 19.099 19.000 -0.021 0.000 0.954 129 A HN 0.599 nan 8.150 nan 0.000 0.511 130 D N 2.313 122.710 120.400 -0.004 0.000 2.301 130 D HA 0.053 4.693 4.640 0.001 0.000 0.206 130 D C 1.654 177.960 176.300 0.010 0.000 0.979 130 D CA 0.836 54.838 54.000 0.003 0.000 0.874 130 D CB -0.906 39.903 40.800 0.014 0.000 0.968 130 D HN 0.577 nan 8.370 nan 0.000 0.510 131 G N 1.897 110.706 108.800 0.016 0.000 2.547 131 G HA2 -0.255 3.705 3.960 0.001 0.000 0.221 131 G HA3 -0.255 3.705 3.960 0.001 0.000 0.221 131 G C -0.645 174.270 174.900 0.026 0.000 1.140 131 G CA 0.919 46.034 45.100 0.025 0.000 0.760 131 G HN 0.348 nan 8.290 nan 0.000 0.583 132 P HA -0.114 nan 4.420 nan 0.000 0.211 132 P C 2.043 179.360 177.300 0.028 0.000 1.179 132 P CA 1.416 64.528 63.100 0.021 0.000 0.910 132 P CB -0.155 31.546 31.700 0.002 0.000 0.785 133 M N -0.525 119.072 119.600 -0.005 0.000 2.159 133 M HA -0.118 4.363 4.480 0.001 0.000 0.263 133 M C 1.398 177.716 176.300 0.031 0.000 1.063 133 M CA 1.800 57.084 55.300 -0.028 0.000 1.110 133 M CB -1.248 31.315 32.600 -0.062 0.000 1.374 133 M HN -0.195 nan 8.290 nan 0.000 0.411 134 N N 0.177 118.896 118.700 0.032 0.000 2.244 134 N HA -0.115 4.625 4.740 0.001 0.000 0.183 134 N C 1.833 177.380 175.510 0.061 0.000 1.016 134 N CA 1.294 54.367 53.050 0.039 0.000 0.866 134 N CB -0.457 38.045 38.487 0.024 0.000 0.980 134 N HN 0.460 nan 8.380 nan 0.000 0.430 135 L N -0.349 120.918 121.223 0.073 0.000 2.023 135 L HA -0.168 4.173 4.340 0.001 0.000 0.205 135 L C 2.346 179.280 176.870 0.108 0.000 1.073 135 L CA 1.154 56.036 54.840 0.071 0.000 0.745 135 L CB -0.404 41.691 42.059 0.060 0.000 0.900 135 L HN 0.072 nan 8.230 nan 0.000 0.435 136 Y N 0.692 120.986 120.300 -0.010 0.000 2.151 136 Y HA -0.228 4.322 4.550 0.001 0.000 0.284 136 Y C 2.108 177.999 175.900 -0.015 0.000 1.166 136 Y CA 1.736 59.829 58.100 -0.012 0.000 1.163 136 Y CB -0.883 37.570 38.460 -0.011 0.000 0.974 136 Y HN 0.176 nan 8.280 nan 0.000 0.511 137 G N -0.484 108.514 108.800 0.330 0.000 2.422 137 G HA2 -0.152 3.809 3.960 0.001 0.000 0.218 137 G HA3 -0.152 3.809 3.960 0.001 0.000 0.218 137 G C 1.768 176.709 174.900 0.068 0.000 1.140 137 G CA 0.841 46.060 45.100 0.198 0.000 0.775 137 G HN 0.637 nan 8.290 nan 0.000 0.545 138 A N 0.190 123.038 122.820 0.047 0.000 1.872 138 A HA 0.164 4.485 4.320 0.001 0.000 0.214 138 A C 2.557 180.136 177.584 -0.008 0.000 1.187 138 A CA 1.526 53.574 52.037 0.018 0.000 0.614 138 A CB -0.641 18.369 19.000 0.017 0.000 0.826 138 A HN 0.199 nan 8.150 nan 0.000 0.442 139 V N 0.646 120.539 119.914 -0.035 0.000 2.392 139 V HA -0.295 3.825 4.120 0.001 0.000 0.249 139 V C 2.559 178.593 176.094 -0.099 0.000 1.059 139 V CA 2.437 64.692 62.300 -0.074 0.000 1.051 139 V CB -0.674 31.084 31.823 -0.109 0.000 0.658 139 V HN 0.713 nan 8.190 nan 0.000 0.455 140 K N -0.023 120.296 120.400 -0.136 0.000 2.044 140 K HA -0.199 4.121 4.320 0.001 0.000 0.210 140 K C 2.066 178.635 176.600 -0.052 0.000 1.049 140 K CA 2.058 58.266 56.287 -0.131 0.000 0.927 140 K CB -0.280 32.155 32.500 -0.108 0.000 0.713 140 K HN 0.322 nan 8.250 nan 0.000 0.443 141 V N 1.387 121.291 119.914 -0.017 0.000 2.255 141 V HA -0.287 3.834 4.120 0.001 0.000 0.247 141 V C 2.523 178.644 176.094 0.044 0.000 1.051 141 V CA 2.102 64.420 62.300 0.029 0.000 1.018 141 V CB -0.919 30.931 31.823 0.046 0.000 0.641 141 V HN 0.562 nan 8.190 nan 0.000 0.445 142 A N 0.020 122.852 122.820 0.020 0.000 1.917 142 A HA -0.160 4.161 4.320 0.001 0.000 0.219 142 A C 2.245 179.831 177.584 0.004 0.000 1.182 142 A CA 2.174 54.221 52.037 0.016 0.000 0.633 142 A CB -0.764 18.234 19.000 -0.004 0.000 0.819 142 A HN 0.660 nan 8.150 nan 0.000 0.448 143 A N -0.891 121.919 122.820 -0.016 0.000 2.235 143 A HA 0.186 4.507 4.320 0.001 0.000 0.208 143 A C 0.657 178.235 177.584 -0.010 0.000 1.172 143 A CA 0.601 52.624 52.037 -0.023 0.000 0.786 143 A CB -0.509 18.461 19.000 -0.049 0.000 0.804 143 A HN 0.512 nan 8.150 nan 0.000 0.479 144 D N -0.142 120.265 120.400 0.012 0.000 2.339 144 D HA 0.244 4.884 4.640 0.001 0.000 0.245 144 D C 1.352 177.667 176.300 0.024 0.000 1.115 144 D CA 0.062 54.078 54.000 0.028 0.000 0.917 144 D CB 0.797 41.643 40.800 0.077 0.000 1.192 144 D HN 0.341 nan 8.370 nan 0.000 0.428 145 K N 0.651 121.062 120.400 0.018 0.000 2.393 145 K HA 0.133 4.453 4.320 0.001 0.000 0.193 145 K C 0.407 177.007 176.600 0.000 0.000 1.026 145 K CA 0.297 56.587 56.287 0.006 0.000 1.064 145 K CB 0.157 32.659 32.500 0.002 0.000 0.833 145 K HN 0.279 nan 8.250 nan 0.000 0.521 146 N N 0.627 119.334 118.700 0.011 0.000 2.236 146 N HA 0.058 4.799 4.740 0.001 0.000 0.196 146 N C 0.460 175.892 175.510 -0.131 0.000 1.114 146 N CA -0.149 52.882 53.050 -0.033 0.000 0.859 146 N CB 0.626 39.121 38.487 0.013 0.000 0.982 146 N HN 0.072 nan 8.380 nan 0.000 0.493 147 S N 0.691 116.365 115.700 -0.044 0.000 2.603 147 S HA 0.096 4.566 4.470 0.001 0.000 0.220 147 S C 0.583 175.147 174.600 -0.059 0.000 0.967 147 S CA 0.116 58.279 58.200 -0.062 0.000 0.920 147 S CB 0.122 63.390 63.200 0.113 0.000 0.773 147 S HN 0.264 nan 8.310 nan 0.000 0.529 148 R N 1.059 121.530 120.500 -0.048 0.000 2.590 148 R HA 0.360 4.701 4.340 0.001 0.000 0.274 148 R C 1.177 177.460 176.300 -0.028 0.000 1.061 148 R CA 0.517 56.602 56.100 -0.024 0.000 1.081 148 R CB -0.139 30.150 30.300 -0.019 0.000 0.984 148 R HN 0.245 nan 8.270 nan 0.000 0.448 149 G N 2.022 110.826 108.800 0.006 0.000 2.249 149 G HA2 -0.333 3.627 3.960 0.001 0.000 0.273 149 G HA3 -0.333 3.627 3.960 0.001 0.000 0.273 149 G C 0.477 175.428 174.900 0.085 0.000 1.036 149 G CA 0.327 45.446 45.100 0.032 0.000 0.824 149 G HN 0.697 nan 8.290 nan 0.000 0.504 150 R N -0.390 120.157 120.500 0.078 0.000 2.508 150 R HA 0.468 4.809 4.340 0.001 0.000 0.300 150 R C 1.311 177.653 176.300 0.071 0.000 0.970 150 R CA 0.316 56.452 56.100 0.059 0.000 1.102 150 R CB 0.729 31.003 30.300 -0.045 0.000 1.246 150 R HN 1.530 nan 8.270 nan 0.000 0.539 151 G N 0.891 109.805 108.800 0.190 0.000 2.781 151 G HA2 -0.239 3.721 3.960 0.001 0.000 0.683 151 G HA3 -0.239 3.721 3.960 0.001 0.000 0.683 151 G C -0.263 174.706 174.900 0.115 0.000 1.390 151 G CA -0.821 44.384 45.100 0.176 0.000 0.850 151 G HN 0.004 nan 8.290 nan 0.000 0.557 152 V N 1.146 121.132 119.914 0.120 0.000 2.694 152 V HA 0.301 4.422 4.120 0.001 0.000 0.306 152 V C 1.301 177.465 176.094 0.115 0.000 1.054 152 V CA 0.515 62.898 62.300 0.138 0.000 1.161 152 V CB 0.551 32.465 31.823 0.152 0.000 0.916 152 V HN 0.644 nan 8.190 nan 0.000 0.490 153 L N 5.015 126.329 121.223 0.152 0.000 2.330 153 L HA 0.724 5.065 4.340 0.001 0.000 0.271 153 L C -0.678 176.278 176.870 0.144 0.000 1.013 153 L CA -0.848 54.073 54.840 0.135 0.000 0.816 153 L CB 2.085 44.230 42.059 0.143 0.000 1.287 153 L HN 0.345 nan 8.230 nan 0.000 0.435 154 V N 2.492 122.459 119.914 0.089 0.000 2.531 154 V HA 0.454 4.574 4.120 0.001 0.000 0.301 154 V C -0.292 175.805 176.094 0.006 0.000 1.034 154 V CA -0.649 61.675 62.300 0.041 0.000 0.865 154 V CB 2.168 33.961 31.823 -0.050 0.000 0.995 154 V HN 0.417 nan 8.190 nan 0.000 0.424 155 V N 6.298 126.206 119.914 -0.010 0.000 2.459 155 V HA 0.718 4.839 4.120 0.001 0.000 0.295 155 V C -0.369 175.683 176.094 -0.070 0.000 1.029 155 V CA -0.452 61.830 62.300 -0.030 0.000 0.874 155 V CB 1.696 33.520 31.823 0.001 0.000 0.985 155 V HN 0.732 nan 8.190 nan 0.000 0.438 156 L N 3.265 124.443 121.223 -0.074 0.000 2.703 156 L HA 0.407 4.748 4.340 0.001 0.000 0.257 156 L C 0.299 177.148 176.870 -0.035 0.000 0.923 156 L CA -0.422 54.384 54.840 -0.055 0.000 0.936 156 L CB 1.877 43.874 42.059 -0.103 0.000 1.482 156 L HN 0.833 nan 8.230 nan 0.000 0.432 157 N N 1.904 120.599 118.700 -0.008 0.000 2.735 157 N HA -0.205 4.536 4.740 0.001 0.000 0.248 157 N C -0.484 174.995 175.510 -0.053 0.000 1.083 157 N CA 0.905 53.949 53.050 -0.011 0.000 0.703 157 N CB -0.408 38.091 38.487 0.019 0.000 1.005 157 N HN 0.895 nan 8.380 nan 0.000 0.550 158 D N -1.801 118.567 120.400 -0.054 0.000 2.981 158 D HA -0.173 4.468 4.640 0.001 0.000 0.223 158 D C -0.644 175.580 176.300 -0.127 0.000 1.151 158 D CA 1.042 55.002 54.000 -0.066 0.000 0.827 158 D CB -0.449 40.322 40.800 -0.047 0.000 1.101 158 D HN 0.450 nan 8.370 nan 0.000 0.426 159 R N 0.285 120.674 120.500 -0.184 0.000 2.740 159 R HA 0.607 4.948 4.340 0.001 0.000 0.282 159 R C 0.139 176.317 176.300 -0.202 0.000 0.969 159 R CA -0.757 55.141 56.100 -0.337 0.000 0.918 159 R CB 1.377 31.251 30.300 -0.711 0.000 1.175 159 R HN 0.028 nan 8.270 nan 0.000 0.464 160 I N 1.491 121.969 120.570 -0.154 0.000 2.382 160 I HA 0.450 4.620 4.170 0.001 0.000 0.285 160 I C 0.568 176.766 176.117 0.135 0.000 1.007 160 I CA -0.470 60.825 61.300 -0.008 0.000 1.142 160 I CB 1.193 39.174 38.000 -0.031 0.000 1.289 160 I HN 0.582 nan 8.210 nan 0.000 0.453 161 G N 3.204 112.110 108.800 0.176 0.000 2.533 161 G HA2 0.443 4.404 3.960 0.001 0.000 0.304 161 G HA3 0.443 4.404 3.960 0.001 0.000 0.304 161 G C -0.956 174.050 174.900 0.177 0.000 1.263 161 G CA -0.500 44.764 45.100 0.274 0.000 0.964 161 G HN 0.478 nan 8.290 nan 0.000 0.479 162 S N 0.141 115.945 115.700 0.172 0.000 2.489 162 S HA 0.448 4.919 4.470 0.001 0.000 0.277 162 S C 1.704 176.293 174.600 -0.018 0.000 1.230 162 S CA 0.319 58.546 58.200 0.046 0.000 1.053 162 S CB 0.997 64.170 63.200 -0.045 0.000 0.955 162 S HN 1.298 nan 8.310 nan 0.000 0.488 163 A N 5.147 127.943 122.820 -0.040 0.000 1.997 163 A HA -0.181 4.139 4.320 0.001 0.000 0.221 163 A C 2.077 179.593 177.584 -0.114 0.000 1.172 163 A CA 2.104 54.111 52.037 -0.051 0.000 0.645 163 A CB -0.680 18.314 19.000 -0.010 0.000 0.813 163 A HN 0.866 nan 8.150 nan 0.000 0.454 164 R N -1.640 118.712 120.500 -0.246 0.000 2.235 164 R HA 0.004 4.345 4.340 0.001 0.000 0.213 164 R C 0.836 176.920 176.300 -0.359 0.000 1.059 164 R CA 1.554 57.384 56.100 -0.450 0.000 0.997 164 R CB -0.436 29.468 30.300 -0.659 0.000 0.884 164 R HN 0.493 nan 8.270 nan 0.000 0.462 165 F N -1.000 118.909 119.950 -0.068 0.000 2.577 165 F HA 0.374 4.901 4.527 0.001 0.000 0.276 165 F C 0.719 176.498 175.800 -0.034 0.000 1.032 165 F CA -1.097 56.869 58.000 -0.056 0.000 1.297 165 F CB -0.200 38.778 39.000 -0.037 0.000 1.061 165 F HN -0.226 nan 8.300 nan 0.000 0.680 166 I N 2.197 122.885 120.570 0.195 0.000 2.692 166 I HA 0.176 4.347 4.170 0.001 0.000 0.284 166 I C 0.561 176.779 176.117 0.167 0.000 1.159 166 I CA 0.422 61.831 61.300 0.181 0.000 1.423 166 I CB -0.095 38.029 38.000 0.206 0.000 1.380 166 I HN 0.234 nan 8.210 nan 0.000 0.580 167 S N 5.241 121.066 115.700 0.208 0.000 2.615 167 S HA 0.392 4.863 4.470 0.001 0.000 0.269 167 S C -0.755 173.881 174.600 0.060 0.000 1.161 167 S CA -1.131 57.170 58.200 0.169 0.000 0.817 167 S CB 2.058 65.292 63.200 0.058 0.000 1.131 167 S HN 0.556 nan 8.310 nan 0.000 0.467 168 K N 1.557 121.856 120.400 -0.168 0.000 2.219 168 K HA 0.275 4.595 4.320 0.001 0.000 0.280 168 K C 1.278 177.710 176.600 -0.281 0.000 1.104 168 K CA 0.190 56.131 56.287 -0.578 0.000 0.925 168 K CB -0.009 32.092 32.500 -0.664 0.000 1.261 168 K HN 0.809 nan 8.250 nan 0.000 0.445 169 T N 0.666 115.091 114.554 -0.215 0.000 2.904 169 T HA -0.057 4.293 4.350 0.001 0.000 0.267 169 T C 0.816 175.452 174.700 -0.107 0.000 1.059 169 T CA 0.458 62.488 62.100 -0.117 0.000 1.137 169 T CB -0.002 68.823 68.868 -0.071 0.000 0.879 169 T HN 0.406 nan 8.240 nan 0.000 0.467 170 N N -0.049 118.568 118.700 -0.138 0.000 2.404 170 N HA 0.568 5.309 4.740 0.001 0.000 0.297 170 N C 0.882 176.326 175.510 -0.109 0.000 1.163 170 N CA 0.131 53.123 53.050 -0.097 0.000 0.864 170 N CB 2.035 40.480 38.487 -0.070 0.000 1.247 170 N HN 0.182 nan 8.380 nan 0.000 0.510 171 A N 1.109 123.889 122.820 -0.068 0.000 1.975 171 A HA 0.090 4.410 4.320 0.001 0.000 0.215 171 A C 1.409 178.974 177.584 -0.033 0.000 1.170 171 A CA 1.122 53.127 52.037 -0.053 0.000 0.656 171 A CB 0.051 19.031 19.000 -0.034 0.000 0.821 171 A HN 0.625 nan 8.150 nan 0.000 0.449 172 S N -1.437 114.248 115.700 -0.026 0.000 2.663 172 S HA 0.082 4.553 4.470 0.001 0.000 0.247 172 S C 0.873 175.472 174.600 -0.001 0.000 1.074 172 S CA 0.341 58.538 58.200 -0.005 0.000 0.955 172 S CB 0.060 63.261 63.200 0.001 0.000 0.901 172 S HN 0.730 nan 8.310 nan 0.000 0.505 173 T N 2.224 116.773 114.554 -0.009 0.000 2.903 173 T HA 0.273 4.623 4.350 0.001 0.000 0.314 173 T C 1.258 175.970 174.700 0.020 0.000 1.078 173 T CA -0.391 61.711 62.100 0.003 0.000 1.114 173 T CB 0.253 69.121 68.868 0.000 0.000 0.987 173 T HN 0.328 nan 8.240 nan 0.000 0.548 174 L N -0.551 120.695 121.223 0.039 0.000 2.591 174 L HA 0.294 4.634 4.340 0.001 0.000 0.228 174 L C 0.857 177.790 176.870 0.104 0.000 1.133 174 L CA 0.199 55.084 54.840 0.075 0.000 0.880 174 L CB -0.453 41.641 42.059 0.059 0.000 1.033 174 L HN 0.749 nan 8.230 nan 0.000 0.450 175 D N -0.774 119.674 120.400 0.080 0.000 2.559 175 D HA -0.052 4.588 4.640 0.001 0.000 0.234 175 D C 1.415 177.775 176.300 0.100 0.000 1.226 175 D CA 0.183 54.245 54.000 0.103 0.000 0.830 175 D CB 0.499 41.343 40.800 0.073 0.000 1.028 175 D HN 0.110 nan 8.370 nan 0.000 0.492 176 T N -0.445 114.142 114.554 0.055 0.000 2.788 176 T HA -0.081 4.269 4.350 0.001 0.000 0.268 176 T C 0.326 174.938 174.700 -0.147 0.000 1.044 176 T CA 0.583 62.625 62.100 -0.096 0.000 1.139 176 T CB -0.433 68.289 68.868 -0.243 0.000 0.867 176 T HN 0.083 nan 8.240 nan 0.000 0.454 177 F N 4.035 124.039 119.950 0.090 0.000 2.462 177 F HA 0.397 4.925 4.527 0.002 0.000 0.360 177 F C 0.763 176.677 175.800 0.189 0.000 1.134 177 F CA -0.432 57.638 58.000 0.116 0.000 1.148 177 F CB 0.425 39.496 39.000 0.119 0.000 1.147 177 F HN 0.144 nan 8.300 nan 0.000 0.550 178 K N 1.704 122.239 120.400 0.224 0.000 2.533 178 K HA 0.917 5.238 4.320 0.001 0.000 0.284 178 K C -1.743 174.839 176.600 -0.029 0.000 1.025 178 K CA -1.284 55.061 56.287 0.097 0.000 0.900 178 K CB 2.005 34.539 32.500 0.057 0.000 1.519 178 K HN 0.349 nan 8.250 nan 0.000 0.432 179 A N 1.369 124.074 122.820 -0.192 0.000 3.127 179 A HA 0.420 4.741 4.320 0.001 0.000 0.319 179 A C -2.250 175.213 177.584 -0.202 0.000 1.104 179 A CA -1.408 50.536 52.037 -0.155 0.000 0.802 179 A CB 0.707 19.627 19.000 -0.135 0.000 1.193 179 A HN 0.497 nan 8.150 nan 0.000 0.479 180 P HA -0.284 nan 4.420 nan 0.000 0.224 180 P C 1.237 178.454 177.300 -0.138 0.000 1.153 180 P CA 1.837 64.864 63.100 -0.121 0.000 0.947 180 P CB 0.365 32.015 31.700 -0.082 0.000 0.790 181 E N -1.181 118.929 120.200 -0.150 0.000 2.216 181 E HA -0.099 4.251 4.350 0.001 0.000 0.192 181 E C 1.721 178.182 176.600 -0.232 0.000 0.988 181 E CA 0.997 57.299 56.400 -0.163 0.000 0.834 181 E CB -0.239 29.371 29.700 -0.149 0.000 0.772 181 E HN 0.405 nan 8.360 nan 0.000 0.479 182 E N -0.293 119.716 120.200 -0.319 0.000 2.364 182 E HA 0.220 4.570 4.350 0.001 0.000 0.196 182 E C 0.940 177.369 176.600 -0.285 0.000 0.990 182 E CA 0.544 56.684 56.400 -0.434 0.000 0.886 182 E CB 0.413 29.579 29.700 -0.889 0.000 0.866 182 E HN 0.224 nan 8.360 nan 0.000 0.493 183 G N 0.003 108.628 108.800 -0.292 0.000 2.645 183 G HA2 -0.289 3.672 3.960 0.001 0.000 0.239 183 G HA3 -0.289 3.672 3.960 0.001 0.000 0.239 183 G C -0.765 173.935 174.900 -0.334 0.000 1.331 183 G CA -0.203 44.701 45.100 -0.326 0.000 0.890 183 G HN 0.165 nan 8.290 nan 0.000 0.572 184 Y N -1.153 119.185 120.300 0.063 0.000 2.509 184 Y HA 0.594 5.145 4.550 0.001 0.000 0.341 184 Y C 1.283 177.250 175.900 0.112 0.000 1.038 184 Y CA -1.160 56.996 58.100 0.094 0.000 1.089 184 Y CB 1.482 39.985 38.460 0.072 0.000 1.241 184 Y HN 0.354 nan 8.280 nan 0.000 0.468 185 L N 1.280 122.698 121.223 0.326 0.000 2.156 185 L HA 0.207 4.548 4.340 0.001 0.000 0.208 185 L C 0.996 178.025 176.870 0.266 0.000 1.095 185 L CA 1.094 56.106 54.840 0.288 0.000 0.770 185 L CB -0.882 41.362 42.059 0.309 0.000 0.914 185 L HN 0.837 nan 8.230 nan 0.000 0.439 186 G N -2.411 106.477 108.800 0.148 0.000 2.600 186 G HA2 0.525 4.485 3.960 0.001 0.000 0.293 186 G HA3 0.525 4.485 3.960 0.001 0.000 0.293 186 G C -2.076 172.783 174.900 -0.069 0.000 1.408 186 G CA 0.065 45.142 45.100 -0.037 0.000 0.782 186 G HN -0.153 nan 8.290 nan 0.000 0.482 187 V N -0.477 119.395 119.914 -0.070 0.000 3.012 187 V HA 0.705 4.826 4.120 0.001 0.000 0.307 187 V C -1.313 174.803 176.094 0.036 0.000 1.166 187 V CA -0.987 61.289 62.300 -0.041 0.000 0.974 187 V CB 1.972 33.789 31.823 -0.010 0.000 1.040 187 V HN 0.723 nan 8.190 nan 0.000 0.428 188 I N 6.963 127.536 120.570 0.005 0.000 2.347 188 I HA 0.484 4.654 4.170 0.001 0.000 0.283 188 I C -0.620 175.546 176.117 0.082 0.000 1.058 188 I CA -0.067 61.246 61.300 0.022 0.000 1.202 188 I CB 0.899 38.888 38.000 -0.017 0.000 1.386 188 I HN 0.382 nan 8.210 nan 0.000 0.475 189 I N 4.955 125.655 120.570 0.216 0.000 2.410 189 I HA 0.434 4.604 4.170 0.001 0.000 0.286 189 I C 0.726 176.950 176.117 0.178 0.000 1.009 189 I CA -0.389 61.020 61.300 0.182 0.000 1.111 189 I CB 1.807 39.900 38.000 0.155 0.000 1.262 189 I HN 0.783 nan 8.210 nan 0.000 0.443 190 G N 4.653 113.503 108.800 0.082 0.000 2.303 190 G HA2 -0.238 3.722 3.960 0.001 0.000 0.260 190 G HA3 -0.238 3.722 3.960 0.001 0.000 0.260 190 G C 0.391 175.318 174.900 0.044 0.000 1.106 190 G CA 0.153 45.289 45.100 0.061 0.000 0.900 190 G HN 0.916 nan 8.290 nan 0.000 0.495 191 D N -1.784 118.638 120.400 0.037 0.000 2.983 191 D HA -0.170 4.471 4.640 0.001 0.000 0.225 191 D C 0.342 176.640 176.300 -0.003 0.000 1.174 191 D CA 1.896 55.929 54.000 0.054 0.000 0.831 191 D CB -0.177 40.664 40.800 0.067 0.000 1.104 191 D HN 0.572 nan 8.370 nan 0.000 0.421 192 K N 0.350 120.712 120.400 -0.064 0.000 2.375 192 K HA 0.485 4.806 4.320 0.001 0.000 0.249 192 K C 0.206 176.525 176.600 -0.469 0.000 0.942 192 K CA -0.789 55.344 56.287 -0.256 0.000 0.806 192 K CB 1.965 34.286 32.500 -0.298 0.000 1.227 192 K HN 0.012 nan 8.250 nan 0.000 0.430 193 I N 2.552 122.792 120.570 -0.550 0.000 2.437 193 I HA 0.368 4.539 4.170 0.001 0.000 0.298 193 I C -0.649 175.033 176.117 -0.724 0.000 0.984 193 I CA -0.764 60.229 61.300 -0.512 0.000 1.214 193 I CB 0.746 38.577 38.000 -0.281 0.000 1.365 193 I HN 0.463 nan 8.210 nan 0.000 0.469 194 Y N 4.801 124.998 120.300 -0.170 0.000 2.333 194 Y HA 0.427 4.978 4.550 0.001 0.000 0.324 194 Y C -0.656 175.156 175.900 -0.147 0.000 1.033 194 Y CA -0.746 57.299 58.100 -0.092 0.000 1.224 194 Y CB 0.992 39.428 38.460 -0.039 0.000 1.120 194 Y HN 0.330 nan 8.280 nan 0.000 0.457 195 Y N 2.623 123.019 120.300 0.159 0.000 2.335 195 Y HA 0.271 4.822 4.550 0.001 0.000 0.323 195 Y C 1.184 177.156 175.900 0.121 0.000 1.224 195 Y CA -0.113 58.059 58.100 0.121 0.000 1.241 195 Y CB 1.484 39.994 38.460 0.084 0.000 1.235 195 Y HN 0.634 nan 8.280 nan 0.000 0.492 196 Q N -0.684 119.277 119.800 0.269 0.000 2.123 196 Q HA 0.236 4.577 4.340 0.001 0.000 0.244 196 Q C -0.375 175.715 176.000 0.150 0.000 0.769 196 Q CA 0.085 55.994 55.803 0.176 0.000 0.938 196 Q CB 1.219 30.036 28.738 0.132 0.000 1.170 196 Q HN 0.675 nan 8.270 nan 0.000 0.469 197 T N -1.301 113.358 114.554 0.174 0.000 2.787 197 T HA 0.676 5.027 4.350 0.001 0.000 0.297 197 T C -1.308 173.477 174.700 0.141 0.000 1.221 197 T CA -0.893 61.289 62.100 0.137 0.000 1.006 197 T CB 2.961 71.904 68.868 0.125 0.000 1.328 197 T HN 0.165 nan 8.240 nan 0.000 0.509 198 R N 0.385 120.952 120.500 0.112 0.000 2.673 198 R HA 0.575 4.915 4.340 0.001 0.000 0.281 198 R C -1.169 175.187 176.300 0.093 0.000 0.991 198 R CA -1.024 55.129 56.100 0.087 0.000 0.896 198 R CB 1.681 32.013 30.300 0.054 0.000 1.201 198 R HN 0.704 nan 8.270 nan 0.000 0.457 199 L N 2.825 124.078 121.223 0.050 0.000 2.540 199 L HA 0.071 4.412 4.340 0.001 0.000 0.276 199 L C -0.281 176.607 176.870 0.029 0.000 1.212 199 L CA 0.995 55.846 54.840 0.019 0.000 0.893 199 L CB 0.509 42.440 42.059 -0.214 0.000 1.138 199 L HN 0.646 nan 8.230 nan 0.000 0.491 200 D N 4.053 124.510 120.400 0.095 0.000 3.088 200 D HA 0.309 4.950 4.640 0.001 0.000 0.310 200 D C -0.676 175.673 176.300 0.082 0.000 1.351 200 D CA -0.085 53.967 54.000 0.087 0.000 0.921 200 D CB 0.075 40.933 40.800 0.098 0.000 1.045 200 D HN 0.422 nan 8.370 nan 0.000 0.504 201 K N -0.565 119.864 120.400 0.049 0.000 2.469 201 K HA 0.436 4.757 4.320 0.001 0.000 0.268 201 K C -0.785 175.884 176.600 0.114 0.000 1.027 201 K CA -0.982 55.337 56.287 0.054 0.000 0.893 201 K CB 1.577 34.101 32.500 0.040 0.000 1.460 201 K HN -0.158 nan 8.250 nan 0.000 0.449 202 V N 2.864 122.818 119.914 0.066 0.000 2.649 202 V HA 0.307 4.428 4.120 0.001 0.000 0.292 202 V C 0.118 176.450 176.094 0.397 0.000 1.055 202 V CA 0.056 62.420 62.300 0.107 0.000 1.023 202 V CB 0.548 32.176 31.823 -0.324 0.000 0.992 202 V HN 0.874 nan 8.190 nan 0.000 0.480 203 H N 1.269 120.418 119.070 0.133 0.000 2.917 203 H HA 0.307 4.864 4.556 0.001 0.000 0.299 203 H C 0.341 175.715 175.328 0.077 0.000 1.418 203 H CA -0.183 55.945 56.048 0.134 0.000 1.138 203 H CB 0.521 30.331 29.762 0.081 0.000 1.830 203 H HN 0.766 nan 8.280 nan 0.000 0.514 204 T N -1.174 113.409 114.554 0.048 0.000 6.609 204 T HA -0.400 3.950 4.350 0.001 0.000 0.204 204 T C 1.597 176.243 174.700 -0.090 0.000 1.650 204 T CA 3.368 65.445 62.100 -0.038 0.000 1.250 204 T CB -2.432 66.417 68.868 -0.032 0.000 1.462 204 T HN 0.829 nan 8.240 nan 0.000 0.418 205 T N 3.176 117.650 114.554 -0.133 0.000 2.755 205 T HA -0.243 4.108 4.350 0.001 0.000 0.266 205 T C 1.582 176.225 174.700 -0.095 0.000 1.041 205 T CA 2.377 64.414 62.100 -0.105 0.000 1.147 205 T CB -0.624 68.173 68.868 -0.119 0.000 0.847 205 T HN 0.940 nan 8.240 nan 0.000 0.478 206 R N 0.872 121.299 120.500 -0.122 0.000 2.696 206 R HA 0.501 4.842 4.340 0.001 0.000 0.355 206 R C 0.148 176.446 176.300 -0.002 0.000 1.138 206 R CA -0.241 55.817 56.100 -0.071 0.000 1.059 206 R CB 0.379 30.626 30.300 -0.088 0.000 1.380 206 R HN 0.083 nan 8.270 nan 0.000 0.578 207 S N 0.607 116.312 115.700 0.010 0.000 2.525 207 S HA 0.172 4.642 4.470 0.001 0.000 0.278 207 S C 1.232 175.785 174.600 -0.078 0.000 1.234 207 S CA -0.787 57.440 58.200 0.045 0.000 1.058 207 S CB 1.617 64.826 63.200 0.015 0.000 0.983 207 S HN 0.292 nan 8.310 nan 0.000 0.495 208 V N 2.838 122.623 119.914 -0.216 0.000 3.461 208 V HA 0.373 4.494 4.120 0.001 0.000 0.267 208 V C 0.107 175.993 176.094 -0.346 0.000 1.186 208 V CA 0.243 62.374 62.300 -0.282 0.000 1.154 208 V CB -1.289 30.365 31.823 -0.282 0.000 0.802 208 V HN 0.632 nan 8.190 nan 0.000 0.474 209 F N 1.605 121.488 119.950 -0.112 0.000 2.375 209 F HA 0.706 5.233 4.527 0.001 0.000 0.333 209 F C 0.178 175.892 175.800 -0.142 0.000 1.104 209 F CA -1.155 56.736 58.000 -0.182 0.000 1.149 209 F CB 0.876 39.671 39.000 -0.342 0.000 1.190 209 F HN 0.029 nan 8.300 nan 0.000 0.533 210 D N 1.170 121.614 120.400 0.073 0.000 2.763 210 D HA 0.208 4.848 4.640 0.001 0.000 0.235 210 D C -0.457 175.848 176.300 0.009 0.000 1.334 210 D CA -0.217 53.794 54.000 0.019 0.000 0.950 210 D CB 1.936 42.743 40.800 0.012 0.000 1.433 210 D HN 0.313 nan 8.370 nan 0.000 0.580 211 V N 3.488 123.398 119.914 -0.006 0.000 3.621 211 V HA 0.024 4.145 4.120 0.001 0.000 0.285 211 V C 1.450 177.562 176.094 0.030 0.000 1.346 211 V CA 0.990 63.294 62.300 0.007 0.000 1.104 211 V CB -0.149 31.683 31.823 0.014 0.000 0.913 211 V HN 0.744 nan 8.190 nan 0.000 0.432 212 T N 1.183 115.752 114.554 0.024 0.000 2.869 212 T HA -0.149 4.202 4.350 0.001 0.000 0.270 212 T C 1.423 176.137 174.700 0.023 0.000 1.082 212 T CA 1.778 63.893 62.100 0.025 0.000 1.123 212 T CB -0.242 68.636 68.868 0.018 0.000 0.856 212 T HN 0.474 nan 8.240 nan 0.000 0.499 213 N N 0.627 119.340 118.700 0.021 0.000 2.170 213 N HA 0.171 4.912 4.740 0.001 0.000 0.222 213 N C 0.392 175.913 175.510 0.019 0.000 1.218 213 N CA 0.015 53.076 53.050 0.018 0.000 0.889 213 N CB 1.011 39.507 38.487 0.015 0.000 1.083 213 N HN 0.414 nan 8.380 nan 0.000 0.520 214 V N -0.481 119.446 119.914 0.023 0.000 3.513 214 V HA 0.533 4.653 4.120 0.001 0.000 0.297 214 V C 0.550 176.659 176.094 0.025 0.000 1.058 214 V CA -0.181 62.132 62.300 0.023 0.000 1.003 214 V CB 1.259 33.096 31.823 0.023 0.000 1.236 214 V HN 0.170 nan 8.190 nan 0.000 0.436 215 D N -2.384 118.030 120.400 0.023 0.000 2.475 215 D HA 0.210 4.850 4.640 0.001 0.000 0.306 215 D C -0.022 176.289 176.300 0.018 0.000 1.304 215 D CA -0.106 53.907 54.000 0.020 0.000 0.862 215 D CB 0.084 40.893 40.800 0.014 0.000 1.306 215 D HN 0.719 nan 8.370 nan 0.000 0.494 216 K N 1.366 121.779 120.400 0.021 0.000 2.606 216 K HA 0.335 4.655 4.320 0.001 0.000 0.259 216 K C -1.599 175.014 176.600 0.022 0.000 1.001 216 K CA -0.602 55.697 56.287 0.019 0.000 0.881 216 K CB 1.350 33.858 32.500 0.014 0.000 1.288 216 K HN 0.022 nan 8.250 nan 0.000 0.452 217 L N 4.015 125.255 121.223 0.028 0.000 2.439 217 L HA 0.498 4.839 4.340 0.001 0.000 0.261 217 L C -1.861 175.021 176.870 0.020 0.000 1.153 217 L CA -2.009 52.848 54.840 0.028 0.000 0.808 217 L CB 0.386 42.478 42.059 0.054 0.000 1.126 217 L HN 0.554 nan 8.230 nan 0.000 0.460 218 P HA 0.220 nan 4.420 nan 0.000 0.274 218 P C -1.176 176.139 177.300 0.025 0.000 1.246 218 P CA -0.489 62.621 63.100 0.018 0.000 0.795 218 P CB 0.646 32.353 31.700 0.011 0.000 1.006 219 A N 1.037 123.876 122.820 0.032 0.000 2.328 219 A HA 0.549 4.870 4.320 0.001 0.000 0.284 219 A C -0.714 176.895 177.584 0.042 0.000 1.160 219 A CA -0.276 51.784 52.037 0.038 0.000 0.818 219 A CB 0.085 19.112 19.000 0.045 0.000 1.087 219 A HN 0.328 nan 8.150 nan 0.000 0.504 220 V N 3.908 123.848 119.914 0.043 0.000 2.569 220 V HA 0.298 4.419 4.120 0.001 0.000 0.301 220 V C -0.825 175.298 176.094 0.048 0.000 1.044 220 V CA -0.867 61.462 62.300 0.050 0.000 0.874 220 V CB 1.705 33.560 31.823 0.054 0.000 1.002 220 V HN 0.963 nan 8.190 nan 0.000 0.424 221 D N 3.191 123.618 120.400 0.046 0.000 2.437 221 D HA 0.677 5.318 4.640 0.001 0.000 0.259 221 D C -0.548 175.779 176.300 0.045 0.000 1.118 221 D CA -0.218 53.802 54.000 0.033 0.000 1.017 221 D CB 2.356 43.163 40.800 0.012 0.000 1.120 221 D HN 0.358 nan 8.370 nan 0.000 0.541 222 I N 1.603 122.194 120.570 0.034 0.000 2.512 222 I HA 0.219 4.390 4.170 0.001 0.000 0.287 222 I C -0.814 175.333 176.117 0.050 0.000 1.069 222 I CA -0.655 60.680 61.300 0.058 0.000 1.056 222 I CB 1.801 39.838 38.000 0.062 0.000 1.229 222 I HN 0.013 nan 8.210 nan 0.000 0.429 223 I N 5.632 126.250 120.570 0.079 0.000 2.493 223 I HA 0.354 4.524 4.170 0.001 0.000 0.298 223 I C -0.375 175.889 176.117 0.245 0.000 0.998 223 I CA -0.777 60.567 61.300 0.074 0.000 1.137 223 I CB 1.515 39.431 38.000 -0.140 0.000 1.310 223 I HN 0.411 nan 8.210 nan 0.000 0.445 224 Y N 2.971 123.341 120.300 0.116 0.000 2.374 224 Y HA 0.672 5.223 4.550 0.001 0.000 0.322 224 Y C 0.596 176.669 175.900 0.288 0.000 1.275 224 Y CA -0.505 57.688 58.100 0.155 0.000 1.307 224 Y CB 1.843 40.399 38.460 0.160 0.000 1.282 224 Y HN 0.598 nan 8.280 nan 0.000 0.509 225 G N 3.016 111.743 108.800 -0.122 0.000 2.626 225 G HA2 0.550 4.510 3.960 0.001 0.000 0.304 225 G HA3 0.550 4.510 3.960 0.001 0.000 0.304 225 G C -2.245 172.671 174.900 0.026 0.000 1.385 225 G CA -0.475 44.616 45.100 -0.015 0.000 0.957 225 G HN 0.622 nan 8.290 nan 0.000 0.504 226 Y N -1.224 119.062 120.300 -0.024 0.000 2.689 226 Y HA 0.584 5.134 4.550 0.001 0.000 0.333 226 Y C -0.127 175.790 175.900 0.028 0.000 1.208 226 Y CA -1.728 56.371 58.100 -0.002 0.000 1.055 226 Y CB 0.606 39.114 38.460 0.081 0.000 1.304 226 Y HN 0.486 nan 8.280 nan 0.000 0.455 227 Q N 1.740 121.626 119.800 0.143 0.000 2.315 227 Q HA 0.075 4.416 4.340 0.001 0.000 0.289 227 Q C -0.452 175.573 176.000 0.042 0.000 1.044 227 Q CA 1.433 57.273 55.803 0.062 0.000 0.920 227 Q CB 0.070 28.859 28.738 0.085 0.000 1.214 227 Q HN 0.789 nan 8.270 nan 0.000 0.392 228 D N 0.583 120.969 120.400 -0.023 0.000 3.077 228 D HA -0.157 4.483 4.640 0.001 0.000 0.217 228 D C -0.563 175.663 176.300 -0.123 0.000 1.162 228 D CA 1.223 55.207 54.000 -0.026 0.000 0.943 228 D CB -0.913 39.919 40.800 0.055 0.000 1.122 228 D HN 0.780 nan 8.370 nan 0.000 0.413 229 D N 0.931 121.108 120.400 -0.371 0.000 2.525 229 D HA 0.083 4.724 4.640 0.001 0.000 0.235 229 D C -1.882 174.242 176.300 -0.293 0.000 1.137 229 D CA -0.482 53.139 54.000 -0.630 0.000 0.868 229 D CB 0.537 40.791 40.800 -0.910 0.000 1.180 229 D HN 0.129 nan 8.370 nan 0.000 0.465 230 P HA 0.101 nan 4.420 nan 0.000 0.276 230 P C -0.020 177.094 177.300 -0.311 0.000 1.252 230 P CA -0.274 62.608 63.100 -0.363 0.000 0.802 230 P CB 0.806 32.039 31.700 -0.778 0.000 1.035 231 E N 0.187 120.239 120.200 -0.245 0.000 2.539 231 E HA -0.027 4.323 4.350 0.001 0.000 0.215 231 E C 0.954 177.592 176.600 0.062 0.000 0.965 231 E CA -0.098 56.312 56.400 0.016 0.000 1.019 231 E CB -0.612 29.101 29.700 0.021 0.000 1.059 231 E HN 0.439 nan 8.360 nan 0.000 0.496 232 Y N -0.883 119.480 120.300 0.104 0.000 2.616 232 Y HA 0.218 4.768 4.550 0.001 0.000 0.296 232 Y C 1.920 177.848 175.900 0.047 0.000 1.154 232 Y CA -0.065 58.079 58.100 0.073 0.000 1.325 232 Y CB -0.312 38.174 38.460 0.043 0.000 1.007 232 Y HN -0.055 nan 8.280 nan 0.000 0.542 233 M N -0.072 119.443 119.600 -0.141 0.000 2.099 233 M HA -0.157 4.324 4.480 0.001 0.000 0.262 233 M C 1.613 177.828 176.300 -0.141 0.000 1.067 233 M CA 1.616 56.822 55.300 -0.157 0.000 1.124 233 M CB -1.208 31.182 32.600 -0.351 0.000 1.353 233 M HN 0.435 nan 8.290 nan 0.000 0.410 234 Y N 0.763 121.042 120.300 -0.035 0.000 2.181 234 Y HA -0.223 4.327 4.550 0.001 0.000 0.288 234 Y C 2.313 178.213 175.900 0.001 0.000 1.146 234 Y CA 1.228 59.315 58.100 -0.021 0.000 1.164 234 Y CB -0.844 37.590 38.460 -0.045 0.000 0.982 234 Y HN 0.310 nan 8.280 nan 0.000 0.515 235 D N -0.106 120.407 120.400 0.188 0.000 2.221 235 D HA -0.177 4.464 4.640 0.001 0.000 0.204 235 D C 2.186 178.539 176.300 0.088 0.000 0.982 235 D CA 1.270 55.348 54.000 0.131 0.000 0.857 235 D CB -0.268 40.614 40.800 0.136 0.000 0.934 235 D HN 0.406 nan 8.370 nan 0.000 0.475 236 A N 0.641 123.490 122.820 0.049 0.000 1.873 236 A HA -0.131 4.189 4.320 0.001 0.000 0.215 236 A C 2.508 180.006 177.584 -0.144 0.000 1.186 236 A CA 1.610 53.610 52.037 -0.062 0.000 0.616 236 A CB -0.417 18.529 19.000 -0.089 0.000 0.823 236 A HN 0.137 nan 8.150 nan 0.000 0.442 237 S N -0.129 115.531 115.700 -0.067 0.000 2.371 237 S HA -0.052 4.418 4.470 0.001 0.000 0.224 237 S C 1.800 176.436 174.600 0.061 0.000 1.029 237 S CA 1.295 59.480 58.200 -0.026 0.000 0.978 237 S CB -0.491 62.707 63.200 -0.003 0.000 0.833 237 S HN 0.536 nan 8.310 nan 0.000 0.466 238 I N 1.540 122.157 120.570 0.079 0.000 2.208 238 I HA -0.214 3.956 4.170 0.001 0.000 0.245 238 I C 2.025 178.211 176.117 0.114 0.000 1.097 238 I CA 1.274 62.629 61.300 0.091 0.000 1.363 238 I CB -0.350 37.702 38.000 0.086 0.000 1.051 238 I HN 0.181 nan 8.210 nan 0.000 0.413 239 K N -0.239 120.248 120.400 0.144 0.000 2.574 239 K HA -0.063 4.258 4.320 0.001 0.000 0.193 239 K C 1.051 177.848 176.600 0.330 0.000 1.035 239 K CA 0.726 57.137 56.287 0.207 0.000 0.982 239 K CB -0.128 32.504 32.500 0.220 0.000 0.795 239 K HN 0.569 nan 8.250 nan 0.000 0.491 240 H N -1.404 117.686 119.070 0.034 0.000 2.923 240 H HA 0.113 4.670 4.556 0.001 0.000 0.268 240 H C 0.643 175.987 175.328 0.026 0.000 1.148 240 H CA 0.119 56.184 56.048 0.028 0.000 1.146 240 H CB 1.289 31.067 29.762 0.027 0.000 1.607 240 H HN 0.354 nan 8.280 nan 0.000 0.566 241 G N 1.806 110.688 108.800 0.137 0.000 2.137 241 G HA2 -0.287 3.674 3.960 0.001 0.000 0.237 241 G HA3 -0.287 3.674 3.960 0.001 0.000 0.237 241 G C 0.301 175.247 174.900 0.076 0.000 1.002 241 G CA 0.275 45.426 45.100 0.084 0.000 0.702 241 G HN 0.172 nan 8.290 nan 0.000 0.515 242 V N 0.484 120.448 119.914 0.084 0.000 2.788 242 V HA 0.127 4.248 4.120 0.001 0.000 0.307 242 V C 1.535 177.664 176.094 0.058 0.000 1.069 242 V CA 0.655 62.995 62.300 0.067 0.000 1.173 242 V CB 1.178 33.039 31.823 0.063 0.000 0.925 242 V HN 0.244 nan 8.190 nan 0.000 0.492 243 K N 2.348 122.779 120.400 0.051 0.000 2.387 243 K HA 0.330 4.650 4.320 0.001 0.000 0.198 243 K C 0.480 177.111 176.600 0.052 0.000 1.022 243 K CA 0.552 56.867 56.287 0.047 0.000 1.128 243 K CB 0.824 33.347 32.500 0.038 0.000 0.853 243 K HN 0.964 nan 8.250 nan 0.000 0.523 244 G N 0.780 109.615 108.800 0.058 0.000 2.442 244 G HA2 0.348 4.308 3.960 0.001 0.000 0.296 244 G HA3 0.348 4.308 3.960 0.001 0.000 0.296 244 G C -1.641 173.302 174.900 0.073 0.000 1.564 244 G CA -0.726 44.413 45.100 0.066 0.000 0.828 244 G HN -0.069 nan 8.290 nan 0.000 0.571 245 I N 0.893 121.512 120.570 0.082 0.000 2.582 245 I HA 0.491 4.662 4.170 0.001 0.000 0.292 245 I C -0.219 175.963 176.117 0.109 0.000 1.066 245 I CA -1.129 60.228 61.300 0.096 0.000 1.053 245 I CB 1.566 39.638 38.000 0.120 0.000 1.241 245 I HN 0.267 nan 8.210 nan 0.000 0.421 246 V N 6.319 126.302 119.914 0.115 0.000 2.427 246 V HA 0.310 4.430 4.120 0.001 0.000 0.286 246 V C -0.793 175.412 176.094 0.185 0.000 1.034 246 V CA -0.614 61.760 62.300 0.125 0.000 0.893 246 V CB 1.740 33.627 31.823 0.106 0.000 0.982 246 V HN 0.602 nan 8.190 nan 0.000 0.452 247 Y N 4.239 124.563 120.300 0.040 0.000 2.377 247 Y HA 0.703 5.254 4.550 0.001 0.000 0.339 247 Y C 0.164 176.079 175.900 0.024 0.000 1.011 247 Y CA -1.328 56.802 58.100 0.049 0.000 1.093 247 Y CB 1.662 40.163 38.460 0.067 0.000 1.201 247 Y HN 0.632 nan 8.280 nan 0.000 0.455 248 A N 5.583 128.085 122.820 -0.529 0.000 2.774 248 A HA 0.546 4.866 4.320 0.001 0.000 0.326 248 A C 0.713 177.686 177.584 -1.018 0.000 1.478 248 A CA -0.009 51.698 52.037 -0.551 0.000 1.099 248 A CB -1.071 17.777 19.000 -0.252 0.000 1.148 248 A HN 1.106 nan 8.150 nan 0.000 0.519 249 G N 0.735 108.943 108.800 -0.987 0.000 2.794 249 G HA2 0.215 4.176 3.960 0.001 0.000 0.249 249 G HA3 0.215 4.176 3.960 0.001 0.000 0.249 249 G C 0.781 175.445 174.900 -0.393 0.000 1.236 249 G CA -0.229 44.450 45.100 -0.700 0.000 0.880 249 G HN 0.649 nan 8.290 nan 0.000 0.586 250 M N 0.665 120.153 119.600 -0.187 0.000 2.509 250 M HA 0.232 4.712 4.480 0.001 0.000 0.250 250 M C 1.542 177.787 176.300 -0.092 0.000 1.132 250 M CA 1.046 56.264 55.300 -0.137 0.000 1.080 250 M CB 0.474 33.036 32.600 -0.063 0.000 1.408 250 M HN 0.683 nan 8.290 nan 0.000 0.484 251 G N -0.482 108.274 108.800 -0.074 0.000 3.554 251 G HA2 0.398 4.359 3.960 0.001 0.000 0.168 251 G HA3 0.398 4.359 3.960 0.001 0.000 0.168 251 G C -0.439 174.437 174.900 -0.041 0.000 1.271 251 G CA 0.108 45.179 45.100 -0.049 0.000 1.339 251 G HN 0.146 nan 8.290 nan 0.000 0.731 252 A N 0.547 123.355 122.820 -0.020 0.000 2.728 252 A HA 0.502 4.823 4.320 0.001 0.000 0.258 252 A C 1.604 179.187 177.584 -0.001 0.000 1.454 252 A CA 1.177 53.209 52.037 -0.009 0.000 1.146 252 A CB -1.399 17.602 19.000 0.001 0.000 0.985 252 A HN 2.404 nan 8.150 nan 0.000 0.603 253 G N -0.436 108.352 108.800 -0.020 0.000 2.143 253 G HA2 -0.251 3.709 3.960 0.001 0.000 0.248 253 G HA3 -0.251 3.709 3.960 0.001 0.000 0.248 253 G C 0.403 175.371 174.900 0.113 0.000 0.991 253 G CA 0.287 45.391 45.100 0.007 0.000 0.689 253 G HN 0.797 nan 8.290 nan 0.000 0.522 254 S N -0.943 114.798 115.700 0.069 0.000 2.550 254 S HA 0.383 4.853 4.470 0.001 0.000 0.285 254 S C 0.709 175.422 174.600 0.188 0.000 1.326 254 S CA 0.406 58.658 58.200 0.087 0.000 1.037 254 S CB 1.727 64.949 63.200 0.037 0.000 0.838 254 S HN 1.738 nan 8.310 nan 0.000 0.519 255 V N -0.141 119.832 119.914 0.098 0.000 2.735 255 V HA 0.837 4.958 4.120 0.001 0.000 0.310 255 V C 0.134 176.214 176.094 -0.023 0.000 1.061 255 V CA -0.965 61.353 62.300 0.029 0.000 0.913 255 V CB 1.601 33.335 31.823 -0.149 0.000 1.005 255 V HN 0.925 nan 8.190 nan 0.000 0.428 256 S N 3.024 118.701 115.700 -0.039 0.000 2.655 256 S HA 0.321 4.792 4.470 0.001 0.000 0.265 256 S C 1.099 175.649 174.600 -0.084 0.000 1.240 256 S CA 0.191 58.359 58.200 -0.053 0.000 0.986 256 S CB 1.107 64.272 63.200 -0.058 0.000 0.985 256 S HN 1.109 nan 8.310 nan 0.000 0.562 257 K N 0.862 121.221 120.400 -0.069 0.000 2.059 257 K HA -0.217 4.104 4.320 0.001 0.000 0.212 257 K C 2.131 178.672 176.600 -0.098 0.000 1.050 257 K CA 1.698 57.941 56.287 -0.073 0.000 0.927 257 K CB -0.300 32.169 32.500 -0.052 0.000 0.714 257 K HN 0.691 nan 8.250 nan 0.000 0.447 258 R N -0.574 119.868 120.500 -0.096 0.000 2.115 258 R HA -0.021 4.320 4.340 0.001 0.000 0.226 258 R C 2.549 178.741 176.300 -0.179 0.000 1.100 258 R CA 1.054 57.089 56.100 -0.109 0.000 0.980 258 R CB -0.382 29.870 30.300 -0.080 0.000 0.875 258 R HN 0.393 nan 8.270 nan 0.000 0.445 259 G N 0.993 109.683 108.800 -0.183 0.000 2.408 259 G HA2 -0.315 3.645 3.960 0.001 0.000 0.217 259 G HA3 -0.315 3.645 3.960 0.001 0.000 0.217 259 G C 0.990 175.639 174.900 -0.417 0.000 1.150 259 G CA 0.976 45.898 45.100 -0.297 0.000 0.776 259 G HN 0.291 nan 8.290 nan 0.000 0.542 260 D N 0.878 121.113 120.400 -0.276 0.000 2.104 260 D HA -0.029 4.612 4.640 0.001 0.000 0.194 260 D C 2.685 178.825 176.300 -0.266 0.000 0.994 260 D CA 1.626 55.483 54.000 -0.239 0.000 0.830 260 D CB -0.336 40.373 40.800 -0.151 0.000 0.959 260 D HN 0.228 nan 8.370 nan 0.000 0.452 261 A N 0.108 122.780 122.820 -0.247 0.000 1.865 261 A HA -0.020 4.301 4.320 0.001 0.000 0.217 261 A C 2.432 179.825 177.584 -0.318 0.000 1.191 261 A CA 2.267 54.169 52.037 -0.224 0.000 0.623 261 A CB -1.527 17.376 19.000 -0.163 0.000 0.826 261 A HN 0.384 nan 8.150 nan 0.000 0.444 262 G N 0.046 108.523 108.800 -0.539 0.000 2.459 262 G HA2 -0.196 3.764 3.960 0.001 0.000 0.217 262 G HA3 -0.196 3.764 3.960 0.001 0.000 0.217 262 G C 1.421 175.899 174.900 -0.704 0.000 1.183 262 G CA 1.116 45.733 45.100 -0.805 0.000 0.776 262 G HN 0.366 nan 8.290 nan 0.000 0.552 263 I N 0.965 121.079 120.570 -0.760 0.000 2.236 263 I HA -0.202 3.969 4.170 0.001 0.000 0.249 263 I C 2.840 178.829 176.117 -0.212 0.000 1.102 263 I CA 1.372 62.436 61.300 -0.394 0.000 1.365 263 I CB -0.821 36.975 38.000 -0.341 0.000 1.051 263 I HN 0.244 nan 8.210 nan 0.000 0.420 264 R N 0.770 121.146 120.500 -0.206 0.000 2.073 264 R HA -0.117 4.224 4.340 0.001 0.000 0.229 264 R C 2.274 178.521 176.300 -0.087 0.000 1.120 264 R CA 0.987 57.013 56.100 -0.123 0.000 0.967 264 R CB -0.223 30.009 30.300 -0.113 0.000 0.862 264 R HN 0.382 nan 8.270 nan 0.000 0.436 265 K N 0.567 120.908 120.400 -0.098 0.000 2.113 265 K HA -0.152 4.169 4.320 0.001 0.000 0.208 265 K C 2.147 178.734 176.600 -0.021 0.000 1.047 265 K CA 1.572 57.829 56.287 -0.050 0.000 0.928 265 K CB -0.189 32.285 32.500 -0.042 0.000 0.716 265 K HN 0.162 nan 8.250 nan 0.000 0.446 266 A N 1.739 124.545 122.820 -0.024 0.000 1.873 266 A HA -0.174 4.147 4.320 0.001 0.000 0.215 266 A C 1.926 179.514 177.584 0.008 0.000 1.186 266 A CA 1.291 53.337 52.037 0.014 0.000 0.616 266 A CB -0.325 18.699 19.000 0.040 0.000 0.823 266 A HN 0.261 nan 8.150 nan 0.000 0.442 267 E N 0.458 120.651 120.200 -0.012 0.000 2.204 267 E HA -0.131 4.219 4.350 0.001 0.000 0.195 267 E C 2.028 178.626 176.600 -0.002 0.000 0.990 267 E CA 1.260 57.657 56.400 -0.006 0.000 0.821 267 E CB -0.194 29.494 29.700 -0.020 0.000 0.750 267 E HN 0.760 nan 8.360 nan 0.000 0.477 268 S N 0.291 115.986 115.700 -0.009 0.000 2.607 268 S HA 0.015 4.486 4.470 0.001 0.000 0.224 268 S C 1.272 175.875 174.600 0.005 0.000 0.969 268 S CA 0.440 58.637 58.200 -0.005 0.000 0.927 268 S CB 0.094 63.286 63.200 -0.012 0.000 0.772 268 S HN 0.080 nan 8.310 nan 0.000 0.533 269 K N 0.056 120.463 120.400 0.012 0.000 2.536 269 K HA 0.348 4.668 4.320 0.001 0.000 0.203 269 K C 0.863 177.478 176.600 0.025 0.000 1.063 269 K CA 0.257 56.556 56.287 0.019 0.000 1.063 269 K CB 0.776 33.290 32.500 0.025 0.000 0.843 269 K HN 0.408 nan 8.250 nan 0.000 0.521 270 G N 1.649 110.463 108.800 0.024 0.000 2.175 270 G HA2 -0.233 3.728 3.960 0.001 0.000 0.244 270 G HA3 -0.233 3.728 3.960 0.001 0.000 0.244 270 G C 0.130 175.051 174.900 0.035 0.000 0.982 270 G CA -0.285 44.832 45.100 0.029 0.000 0.641 270 G HN 0.230 nan 8.290 nan 0.000 0.527 271 I N 1.274 121.865 120.570 0.035 0.000 2.395 271 I HA 0.516 4.687 4.170 0.001 0.000 0.289 271 I C 0.727 176.868 176.117 0.041 0.000 1.023 271 I CA -0.895 60.430 61.300 0.043 0.000 1.350 271 I CB 1.665 39.694 38.000 0.049 0.000 1.409 271 I HN -0.021 nan 8.210 nan 0.000 0.507 272 V N 8.062 128.006 119.914 0.049 0.000 2.439 272 V HA 0.474 4.594 4.120 0.001 0.000 0.282 272 V C -0.278 175.845 176.094 0.049 0.000 1.039 272 V CA -0.176 62.153 62.300 0.049 0.000 0.913 272 V CB 1.682 33.544 31.823 0.066 0.000 0.983 272 V HN 0.491 nan 8.190 nan 0.000 0.460 273 V N 6.836 126.769 119.914 0.032 0.000 2.531 273 V HA 0.511 4.632 4.120 0.001 0.000 0.301 273 V C -0.319 175.774 176.094 -0.002 0.000 1.034 273 V CA -0.579 61.741 62.300 0.034 0.000 0.865 273 V CB 1.850 33.696 31.823 0.037 0.000 0.995 273 V HN 0.719 nan 8.190 nan 0.000 0.424 274 V N 5.145 125.050 119.914 -0.016 0.000 2.483 274 V HA 0.518 4.638 4.120 0.001 0.000 0.295 274 V C 0.099 176.175 176.094 -0.031 0.000 1.035 274 V CA -0.858 61.369 62.300 -0.122 0.000 0.896 274 V CB 1.880 33.518 31.823 -0.308 0.000 0.986 274 V HN 0.813 nan 8.190 nan 0.000 0.447 275 R N 2.399 122.879 120.500 -0.034 0.000 2.207 275 R HA 0.554 4.895 4.340 0.001 0.000 0.334 275 R C 0.219 176.512 176.300 -0.011 0.000 1.013 275 R CA 0.008 56.151 56.100 0.073 0.000 0.858 275 R CB 1.492 31.858 30.300 0.111 0.000 1.094 275 R HN 0.796 nan 8.270 nan 0.000 0.457 276 S N 1.130 116.818 115.700 -0.020 0.000 2.869 276 S HA 0.551 5.021 4.470 0.001 0.000 0.237 276 S C -0.566 173.978 174.600 -0.094 0.000 1.077 276 S CA -0.474 57.699 58.200 -0.045 0.000 1.140 276 S CB 1.237 64.427 63.200 -0.017 0.000 1.187 276 S HN 0.436 nan 8.310 nan 0.000 0.571 277 S N -0.857 114.785 115.700 -0.096 0.000 2.533 277 S HA 0.389 4.859 4.470 0.001 0.000 0.271 277 S C -0.020 174.506 174.600 -0.123 0.000 1.143 277 S CA -0.680 57.442 58.200 -0.129 0.000 0.891 277 S CB 1.194 64.348 63.200 -0.077 0.000 1.105 277 S HN 0.723 nan 8.310 nan 0.000 0.468 278 R N 1.759 122.151 120.500 -0.180 0.000 2.310 278 R HA 0.092 4.432 4.340 0.001 0.000 0.202 278 R C 1.294 177.555 176.300 -0.065 0.000 0.933 278 R CA 1.170 57.186 56.100 -0.140 0.000 1.054 278 R CB -0.912 29.186 30.300 -0.338 0.000 0.985 278 R HN 0.651 nan 8.270 nan 0.000 0.489 279 T N -2.734 111.782 114.554 -0.063 0.000 2.639 279 T HA 0.155 4.506 4.350 0.001 0.000 0.261 279 T C 1.734 176.422 174.700 -0.021 0.000 1.053 279 T CA 1.220 63.298 62.100 -0.038 0.000 1.158 279 T CB -0.222 68.623 68.868 -0.039 0.000 0.863 279 T HN 0.441 nan 8.240 nan 0.000 0.413 280 G N -0.311 108.476 108.800 -0.021 0.000 3.768 280 G HA2 0.179 4.139 3.960 0.001 0.000 0.214 280 G HA3 0.179 4.139 3.960 0.001 0.000 0.214 280 G C 0.185 175.073 174.900 -0.020 0.000 1.058 280 G CA 0.355 45.445 45.100 -0.017 0.000 0.890 280 G HN 0.861 nan 8.290 nan 0.000 0.393 281 S N -0.700 114.985 115.700 -0.025 0.000 2.607 281 S HA 0.829 5.300 4.470 0.001 0.000 0.273 281 S C -0.102 174.482 174.600 -0.026 0.000 1.148 281 S CA 0.909 59.092 58.200 -0.029 0.000 0.833 281 S CB 1.437 64.611 63.200 -0.044 0.000 1.130 281 S HN 2.301 nan 8.310 nan 0.000 0.470 282 G N 1.179 109.965 108.800 -0.023 0.000 2.371 282 G HA2 0.103 4.063 3.960 0.001 0.000 0.663 282 G HA3 0.103 4.063 3.960 0.001 0.000 0.663 282 G C -1.809 173.093 174.900 0.003 0.000 1.311 282 G CA -0.584 44.506 45.100 -0.016 0.000 0.985 282 G HN 0.832 nan 8.290 nan 0.000 0.566 283 I N 0.157 120.732 120.570 0.009 0.000 2.406 283 I HA 0.463 4.634 4.170 0.001 0.000 0.290 283 I C 0.240 176.372 176.117 0.025 0.000 0.999 283 I CA -1.158 60.160 61.300 0.029 0.000 1.124 283 I CB 2.016 40.039 38.000 0.038 0.000 1.289 283 I HN 0.345 nan 8.210 nan 0.000 0.441 284 V N 8.362 128.295 119.914 0.031 0.000 2.385 284 V HA 0.311 4.431 4.120 0.001 0.000 0.269 284 V C -1.848 174.272 176.094 0.043 0.000 1.043 284 V CA -1.255 61.058 62.300 0.023 0.000 0.906 284 V CB 0.910 32.738 31.823 0.008 0.000 0.995 284 V HN 0.596 nan 8.190 nan 0.000 0.467 285 P HA 0.465 nan 4.420 nan 0.000 0.281 285 P C -2.878 174.451 177.300 0.049 0.000 1.264 285 P CA -2.253 60.877 63.100 0.050 0.000 0.824 285 P CB 0.670 32.389 31.700 0.033 0.000 1.092 286 P HA 0.297 nan 4.420 nan 0.000 0.271 286 P C -0.940 176.378 177.300 0.030 0.000 1.216 286 P CA 0.620 63.752 63.100 0.053 0.000 0.771 286 P CB 0.169 31.908 31.700 0.066 0.000 0.864 287 D N 1.180 121.593 120.400 0.022 0.000 2.763 287 D HA 0.412 5.052 4.640 0.001 0.000 0.235 287 D C 0.056 176.360 176.300 0.007 0.000 1.334 287 D CA -0.602 53.406 54.000 0.013 0.000 0.950 287 D CB 1.062 41.867 40.800 0.009 0.000 1.433 287 D HN 0.172 nan 8.370 nan 0.000 0.580 288 A N 2.535 125.358 122.820 0.005 0.000 2.252 288 A HA 0.327 4.648 4.320 0.001 0.000 0.207 288 A C 1.531 179.111 177.584 -0.006 0.000 1.194 288 A CA 0.651 52.688 52.037 0.001 0.000 0.809 288 A CB -0.134 18.867 19.000 0.002 0.000 0.814 288 A HN 0.512 nan 8.150 nan 0.000 0.482 289 G N -1.030 107.766 108.800 -0.007 0.000 3.371 289 G HA2 0.422 4.382 3.960 0.001 0.000 0.248 289 G HA3 0.422 4.382 3.960 0.001 0.000 0.248 289 G C 0.189 175.077 174.900 -0.020 0.000 1.161 289 G CA -0.158 44.934 45.100 -0.013 0.000 0.796 289 G HN 0.518 nan 8.290 nan 0.000 0.539 290 Q N -0.560 119.228 119.800 -0.021 0.000 2.482 290 Q HA 0.322 4.663 4.340 0.001 0.000 0.286 290 Q C -2.867 173.111 176.000 -0.036 0.000 1.007 290 Q CA -1.636 54.148 55.803 -0.032 0.000 0.801 290 Q CB 2.292 31.017 28.738 -0.022 0.000 1.455 290 Q HN -0.019 nan 8.270 nan 0.000 0.398 291 P HA 0.367 nan 4.420 nan 0.000 0.274 291 P C -0.060 177.212 177.300 -0.047 0.000 1.256 291 P CA 0.376 63.441 63.100 -0.060 0.000 0.795 291 P CB 0.368 32.011 31.700 -0.095 0.000 1.038 292 G N -0.866 107.910 108.800 -0.039 0.000 2.752 292 G HA2 -0.179 3.782 3.960 0.001 0.000 0.234 292 G HA3 -0.179 3.782 3.960 0.001 0.000 0.234 292 G C -0.767 174.115 174.900 -0.030 0.000 1.367 292 G CA -0.514 44.568 45.100 -0.030 0.000 0.879 292 G HN 0.542 nan 8.290 nan 0.000 0.563 293 L N -0.851 120.340 121.223 -0.054 0.000 2.397 293 L HA 0.794 5.135 4.340 0.001 0.000 0.266 293 L C 0.938 177.732 176.870 -0.127 0.000 1.040 293 L CA -1.077 53.712 54.840 -0.085 0.000 0.800 293 L CB 1.415 43.398 42.059 -0.128 0.000 1.324 293 L HN 0.918 nan 8.230 nan 0.000 0.469 294 V N -1.661 118.160 119.914 -0.155 0.000 2.628 294 V HA 0.848 4.969 4.120 0.001 0.000 0.306 294 V C -0.009 175.910 176.094 -0.292 0.000 1.045 294 V CA -0.786 61.426 62.300 -0.147 0.000 0.905 294 V CB 1.226 33.028 31.823 -0.037 0.000 0.997 294 V HN 0.807 nan 8.190 nan 0.000 0.436 295 A N 2.376 125.049 122.820 -0.245 0.000 2.302 295 A HA 0.531 4.852 4.320 0.001 0.000 0.285 295 A C 0.662 178.245 177.584 -0.002 0.000 1.105 295 A CA 0.160 52.067 52.037 -0.218 0.000 0.816 295 A CB 0.805 19.763 19.000 -0.070 0.000 1.067 295 A HN 1.062 nan 8.150 nan 0.000 0.489 296 D N 0.478 120.965 120.400 0.145 0.000 2.074 296 D HA -0.110 4.530 4.640 0.001 0.000 0.221 296 D C 1.484 177.864 176.300 0.134 0.000 0.972 296 D CA 2.562 56.658 54.000 0.161 0.000 0.901 296 D CB 0.110 41.054 40.800 0.241 0.000 1.047 296 D HN 0.565 nan 8.370 nan 0.000 0.453 297 S N -1.201 114.587 115.700 0.147 0.000 3.031 297 S HA 0.295 4.766 4.470 0.001 0.000 0.253 297 S C -0.235 174.425 174.600 0.099 0.000 0.996 297 S CA -0.681 57.580 58.200 0.102 0.000 1.098 297 S CB -0.006 63.252 63.200 0.096 0.000 1.042 297 S HN 0.077 nan 8.310 nan 0.000 0.593 298 L N 3.630 124.929 121.223 0.127 0.000 2.417 298 L HA 0.513 4.853 4.340 0.001 0.000 0.268 298 L C 0.821 177.729 176.870 0.064 0.000 1.158 298 L CA 0.349 55.243 54.840 0.091 0.000 0.819 298 L CB 1.014 43.172 42.059 0.164 0.000 1.112 298 L HN 0.496 nan 8.230 nan 0.000 0.458 299 S N 2.367 118.082 115.700 0.025 0.000 2.601 299 S HA 0.374 4.845 4.470 0.001 0.000 0.271 299 S C -1.906 172.720 174.600 0.045 0.000 1.305 299 S CA -1.094 57.120 58.200 0.023 0.000 1.022 299 S CB 0.824 64.028 63.200 0.007 0.000 0.940 299 S HN 0.464 nan 8.310 nan 0.000 0.525 300 P HA -0.237 nan 4.420 nan 0.000 0.218 300 P C 1.617 178.961 177.300 0.073 0.000 1.154 300 P CA 2.380 65.513 63.100 0.056 0.000 0.872 300 P CB -0.310 31.418 31.700 0.047 0.000 0.790 301 A N -0.183 122.672 122.820 0.058 0.000 1.841 301 A HA -0.252 4.069 4.320 0.001 0.000 0.216 301 A C 2.177 179.812 177.584 0.085 0.000 1.199 301 A CA 2.215 54.289 52.037 0.062 0.000 0.621 301 A CB -1.248 17.779 19.000 0.045 0.000 0.835 301 A HN 0.134 nan 8.150 nan 0.000 0.445 302 K N -0.122 120.310 120.400 0.054 0.000 2.103 302 K HA -0.105 4.216 4.320 0.001 0.000 0.207 302 K C 2.394 179.108 176.600 0.190 0.000 1.048 302 K CA 1.457 57.779 56.287 0.059 0.000 0.930 302 K CB -0.218 32.143 32.500 -0.232 0.000 0.716 302 K HN 0.431 nan 8.250 nan 0.000 0.444 303 S N 0.626 116.440 115.700 0.191 0.000 2.370 303 S HA -0.175 4.296 4.470 0.001 0.000 0.226 303 S C 1.871 176.636 174.600 0.276 0.000 1.033 303 S CA 1.172 59.571 58.200 0.333 0.000 1.011 303 S CB -0.181 63.203 63.200 0.307 0.000 0.852 303 S HN 0.329 nan 8.310 nan 0.000 0.457 304 R N 0.902 121.511 120.500 0.182 0.000 2.091 304 R HA -0.083 4.258 4.340 0.001 0.000 0.238 304 R C 2.004 178.365 176.300 0.102 0.000 1.136 304 R CA 1.381 57.562 56.100 0.135 0.000 0.959 304 R CB -0.335 30.027 30.300 0.104 0.000 0.856 304 R HN 0.304 nan 8.270 nan 0.000 0.437 305 I N 1.190 121.832 120.570 0.120 0.000 2.226 305 I HA -0.256 3.915 4.170 0.001 0.000 0.245 305 I C 2.332 178.384 176.117 -0.108 0.000 1.100 305 I CA 0.898 62.244 61.300 0.076 0.000 1.374 305 I CB -0.881 37.224 38.000 0.175 0.000 1.057 305 I HN 0.305 nan 8.210 nan 0.000 0.413 306 L N 0.360 121.524 121.223 -0.099 0.000 2.217 306 L HA -0.114 4.226 4.340 0.001 0.000 0.211 306 L C 2.122 178.766 176.870 -0.378 0.000 1.107 306 L CA 1.387 56.006 54.840 -0.369 0.000 0.783 306 L CB -0.551 41.279 42.059 -0.382 0.000 0.919 306 L HN 0.111 nan 8.230 nan 0.000 0.442 307 L N -1.345 119.820 121.223 -0.096 0.000 2.179 307 L HA -0.041 4.299 4.340 0.001 0.000 0.208 307 L C 2.280 179.087 176.870 -0.105 0.000 1.096 307 L CA 1.400 56.232 54.840 -0.013 0.000 0.779 307 L CB -0.294 41.861 42.059 0.160 0.000 0.922 307 L HN 0.246 nan 8.230 nan 0.000 0.443 308 M N -1.121 118.415 119.600 -0.108 0.000 2.065 308 M HA -0.281 4.200 4.480 0.001 0.000 0.259 308 M C 2.174 178.347 176.300 -0.212 0.000 1.071 308 M CA 2.102 57.342 55.300 -0.100 0.000 1.109 308 M CB -0.580 31.997 32.600 -0.039 0.000 1.313 308 M HN 0.255 nan 8.290 nan 0.000 0.408 309 L N -0.346 120.631 121.223 -0.410 0.000 2.017 309 L HA -0.197 4.144 4.340 0.001 0.000 0.208 309 L C 2.863 179.344 176.870 -0.649 0.000 1.073 309 L CA 1.220 55.669 54.840 -0.651 0.000 0.745 309 L CB -1.101 40.266 42.059 -1.154 0.000 0.894 309 L HN 0.340 nan 8.230 nan 0.000 0.432 310 A N 0.489 122.903 122.820 -0.677 0.000 1.884 310 A HA -0.240 4.080 4.320 0.001 0.000 0.219 310 A C 2.192 179.688 177.584 -0.147 0.000 1.197 310 A CA 1.869 53.648 52.037 -0.430 0.000 0.637 310 A CB -1.003 17.814 19.000 -0.304 0.000 0.827 310 A HN 0.416 nan 8.150 nan 0.000 0.450 311 L N 0.198 121.357 121.223 -0.107 0.000 2.549 311 L HA -0.094 4.247 4.340 0.001 0.000 0.229 311 L C 2.407 179.264 176.870 -0.022 0.000 1.158 311 L CA 1.364 56.188 54.840 -0.027 0.000 0.842 311 L CB -0.573 41.480 42.059 -0.011 0.000 0.952 311 L HN 0.708 nan 8.230 nan 0.000 0.452 312 T N -4.977 109.543 114.554 -0.057 0.000 3.107 312 T HA 0.058 4.409 4.350 0.001 0.000 0.249 312 T C 1.445 176.155 174.700 0.017 0.000 1.096 312 T CA 0.043 62.127 62.100 -0.025 0.000 1.012 312 T CB 0.210 69.046 68.868 -0.053 0.000 0.977 312 T HN 0.138 nan 8.240 nan 0.000 0.527 313 K N -0.320 120.107 120.400 0.044 0.000 2.538 313 K HA 0.291 4.612 4.320 0.001 0.000 0.215 313 K C 0.397 177.062 176.600 0.108 0.000 1.345 313 K CA 0.152 56.495 56.287 0.094 0.000 0.985 313 K CB 1.545 34.144 32.500 0.166 0.000 1.116 313 K HN 0.373 nan 8.250 nan 0.000 0.582 314 T N -1.512 113.104 114.554 0.104 0.000 2.658 314 T HA 0.297 4.647 4.350 0.001 0.000 0.305 314 T C -0.648 174.112 174.700 0.100 0.000 1.551 314 T CA -0.113 62.056 62.100 0.115 0.000 0.985 314 T CB 1.481 70.453 68.868 0.173 0.000 1.731 314 T HN -0.097 nan 8.240 nan 0.000 0.486 315 T N 1.084 115.699 114.554 0.102 0.000 3.147 315 T HA 0.229 4.580 4.350 0.001 0.000 0.275 315 T C 0.068 174.824 174.700 0.094 0.000 0.879 315 T CA -0.379 61.775 62.100 0.089 0.000 0.863 315 T CB -0.026 68.880 68.868 0.065 0.000 1.236 315 T HN 0.550 nan 8.240 nan 0.000 0.582 316 N N 3.667 122.427 118.700 0.101 0.000 2.406 316 N HA 0.122 4.863 4.740 0.001 0.000 0.274 316 N C -1.952 173.625 175.510 0.112 0.000 1.249 316 N CA -1.786 51.318 53.050 0.091 0.000 0.951 316 N CB 1.231 39.767 38.487 0.081 0.000 1.241 316 N HN -0.002 nan 8.380 nan 0.000 0.485 317 P HA -0.223 nan 4.420 nan 0.000 0.218 317 P C 0.824 178.193 177.300 0.114 0.000 1.154 317 P CA 1.870 65.032 63.100 0.103 0.000 0.872 317 P CB 0.114 31.856 31.700 0.070 0.000 0.790 318 A N -0.860 122.014 122.820 0.089 0.000 1.908 318 A HA -0.193 4.128 4.320 0.001 0.000 0.218 318 A C 2.286 179.923 177.584 0.088 0.000 1.181 318 A CA 2.155 54.240 52.037 0.079 0.000 0.627 318 A CB -1.691 17.342 19.000 0.054 0.000 0.818 318 A HN 0.095 nan 8.150 nan 0.000 0.445 319 V N 0.428 120.398 119.914 0.095 0.000 2.667 319 V HA -0.163 3.957 4.120 0.001 0.000 0.252 319 V C 2.333 178.520 176.094 0.155 0.000 1.065 319 V CA 1.209 63.545 62.300 0.059 0.000 1.083 319 V CB -0.638 31.235 31.823 0.083 0.000 0.692 319 V HN 0.490 nan 8.190 nan 0.000 0.468 320 I N 0.324 121.088 120.570 0.324 0.000 2.226 320 I HA -0.224 3.947 4.170 0.001 0.000 0.245 320 I C 2.572 179.006 176.117 0.528 0.000 1.100 320 I CA 1.632 63.251 61.300 0.532 0.000 1.374 320 I CB -1.234 36.984 38.000 0.364 0.000 1.057 320 I HN 0.379 nan 8.210 nan 0.000 0.413 321 Q N 1.514 121.498 119.800 0.305 0.000 2.135 321 Q HA -0.236 4.105 4.340 0.001 0.000 0.204 321 Q C 1.661 177.823 176.000 0.271 0.000 0.981 321 Q CA 1.970 57.917 55.803 0.240 0.000 0.856 321 Q CB -0.278 28.558 28.738 0.162 0.000 0.902 321 Q HN 0.412 nan 8.270 nan 0.000 0.425 322 D N -1.226 119.300 120.400 0.210 0.000 2.144 322 D HA -0.153 4.488 4.640 0.001 0.000 0.199 322 D C 1.455 177.850 176.300 0.158 0.000 0.984 322 D CA 1.267 55.355 54.000 0.146 0.000 0.834 322 D CB -0.243 40.523 40.800 -0.058 0.000 0.955 322 D HN 0.417 nan 8.370 nan 0.000 0.465 323 Y N -0.394 120.055 120.300 0.248 0.000 2.089 323 Y HA -0.156 4.394 4.550 0.001 0.000 0.282 323 Y C 2.185 178.218 175.900 0.221 0.000 1.139 323 Y CA 0.768 59.041 58.100 0.289 0.000 1.123 323 Y CB -0.749 37.909 38.460 0.330 0.000 0.980 323 Y HN -0.082 nan 8.280 nan 0.000 0.493 324 F N -0.406 119.747 119.950 0.338 0.000 2.176 324 F HA -0.323 4.205 4.527 0.001 0.000 0.301 324 F C 2.334 178.181 175.800 0.080 0.000 1.071 324 F CA 1.814 59.899 58.000 0.141 0.000 1.289 324 F CB -0.457 38.523 39.000 -0.034 0.000 1.028 324 F HN 0.282 nan 8.300 nan 0.000 0.494 325 H N -1.957 117.301 119.070 0.315 0.000 2.512 325 H HA 0.286 4.842 4.556 0.001 0.000 0.279 325 H C 2.067 177.458 175.328 0.105 0.000 0.999 325 H CA 1.046 57.203 56.048 0.183 0.000 1.283 325 H CB -0.118 29.720 29.762 0.126 0.000 1.421 325 H HN 0.285 nan 8.280 nan 0.000 0.554 326 A N -0.450 122.473 122.820 0.172 0.000 2.167 326 A HA 0.163 4.484 4.320 0.001 0.000 0.208 326 A C 0.195 177.700 177.584 -0.131 0.000 1.198 326 A CA -0.061 51.952 52.037 -0.040 0.000 0.863 326 A CB 0.233 19.105 19.000 -0.213 0.000 0.904 326 A HN 0.077 nan 8.150 nan 0.000 0.484 327 Y N 0.000 120.396 120.300 0.160 0.000 2.660 327 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 327 Y CA 0.000 58.190 58.100 0.151 0.000 1.940 327 Y CB 0.000 38.550 38.460 0.150 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758