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 3hae_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLLESGGG LVQPGGSLRL ScAASGFTFS AYGMGWVRQA PGKGLEWVSS DATA SEQUENCE IGSSGGGTAY ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYcAGEL DATA SEQUENCE LPYYGMDVWG QGTTVTVSSA STKGPSVFPL APSSKSTSGG TAALGcLVKD DATA SEQUENCE YFPEPVTVSW NSGALTSGVH TFPAVLQSSG LYSLSSVVTV PSSSLGTQTY DATA SEQUENCE IcNVNHKPSN TKVDKKVEPK 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.636 176.600 0.061 0.000 1.382 1 E CA 0.000 56.425 56.400 0.042 0.000 0.976 1 E CB 0.000 29.714 29.700 0.024 0.000 0.812 2 V N 1.743 121.716 119.914 0.097 0.000 2.790 2 V HA 0.027 4.147 4.120 -0.000 0.000 0.304 2 V C 0.318 176.490 176.094 0.129 0.000 1.142 2 V CA 1.283 63.683 62.300 0.167 0.000 1.282 2 V CB 0.692 32.589 31.823 0.122 0.000 0.877 2 V HN 0.470 nan 8.190 nan 0.000 0.504 3 Q N 3.882 123.778 119.800 0.161 0.000 2.443 3 Q HA 0.439 4.779 4.340 -0.000 0.000 0.241 3 Q C -1.818 174.246 176.000 0.107 0.000 0.880 3 Q CA -0.508 55.356 55.803 0.102 0.000 0.974 3 Q CB 1.598 30.366 28.738 0.050 0.000 1.482 3 Q HN 0.690 nan 8.270 nan 0.000 0.448 4 L N 3.766 125.049 121.223 0.100 0.000 2.329 4 L HA 0.664 5.004 4.340 -0.000 0.000 0.279 4 L C -0.966 175.929 176.870 0.041 0.000 1.014 4 L CA -1.026 53.854 54.840 0.067 0.000 0.814 4 L CB 1.562 43.647 42.059 0.043 0.000 1.257 4 L HN 0.460 nan 8.230 nan 0.000 0.424 5 L N 2.920 124.152 121.223 0.015 0.000 2.446 5 L HA 0.475 4.815 4.340 -0.000 0.000 0.268 5 L C -0.751 176.133 176.870 0.024 0.000 0.975 5 L CA -0.262 54.589 54.840 0.019 0.000 0.848 5 L CB 1.726 43.789 42.059 0.007 0.000 1.225 5 L HN 0.458 nan 8.230 nan 0.000 0.410 6 E N 2.350 122.578 120.200 0.047 0.000 2.301 6 E HA 0.743 5.093 4.350 -0.000 0.000 0.275 6 E C -0.474 176.173 176.600 0.077 0.000 1.030 6 E CA -0.073 56.387 56.400 0.100 0.000 0.852 6 E CB 1.355 31.139 29.700 0.139 0.000 1.060 6 E HN 0.720 nan 8.360 nan 0.000 0.401 7 S N 0.412 116.168 115.700 0.094 0.000 2.638 7 S HA 0.738 5.207 4.470 -0.000 0.000 0.274 7 S C 0.427 175.046 174.600 0.031 0.000 1.157 7 S CA -0.467 57.759 58.200 0.043 0.000 0.826 7 S CB 1.611 64.825 63.200 0.024 0.000 1.139 7 S HN 0.986 nan 8.310 nan 0.000 0.474 8 G N -0.659 108.134 108.800 -0.011 0.000 2.140 8 G HA2 0.254 4.213 3.960 -0.000 0.000 0.211 8 G HA3 0.254 4.213 3.960 -0.000 0.000 0.211 8 G C 0.310 175.158 174.900 -0.088 0.000 1.013 8 G CA -0.109 44.966 45.100 -0.041 0.000 0.705 8 G HN 1.678 nan 8.290 nan 0.000 0.508 9 G N -1.128 107.623 108.800 -0.081 0.000 2.723 9 G HA2 0.795 4.755 3.960 -0.000 0.000 0.295 9 G HA3 0.795 4.755 3.960 -0.000 0.000 0.295 9 G C 0.349 175.190 174.900 -0.097 0.000 1.464 9 G CA 0.655 45.685 45.100 -0.116 0.000 1.012 9 G HN 1.199 nan 8.290 nan 0.000 0.522 10 G N 0.879 109.616 108.800 -0.104 0.000 3.009 10 G HA2 0.534 4.493 3.960 -0.000 0.000 0.193 10 G HA3 0.534 4.493 3.960 -0.000 0.000 0.193 10 G C -0.941 173.902 174.900 -0.094 0.000 1.636 10 G CA -0.225 44.814 45.100 -0.101 0.000 0.832 10 G HN 0.996 nan 8.290 nan 0.000 0.795 11 L N 0.646 121.821 121.223 -0.080 0.000 2.334 11 L HA 0.872 5.212 4.340 -0.000 0.000 0.276 11 L C -0.743 176.113 176.870 -0.025 0.000 1.014 11 L CA -1.097 53.714 54.840 -0.048 0.000 0.815 11 L CB 1.907 43.947 42.059 -0.031 0.000 1.268 11 L HN 0.547 nan 8.230 nan 0.000 0.428 12 V N 4.533 124.445 119.914 -0.003 0.000 3.012 12 V HA 0.478 4.598 4.120 -0.000 0.000 0.307 12 V C -0.758 175.352 176.094 0.027 0.000 1.166 12 V CA -0.555 61.744 62.300 -0.003 0.000 0.974 12 V CB 2.375 34.176 31.823 -0.037 0.000 1.040 12 V HN 0.948 nan 8.190 nan 0.000 0.428 13 Q N 4.995 124.811 119.800 0.026 0.000 2.421 13 Q HA 0.312 4.652 4.340 -0.000 0.000 0.255 13 Q C -2.395 173.624 176.000 0.032 0.000 1.013 13 Q CA -1.381 54.443 55.803 0.036 0.000 0.895 13 Q CB 0.309 29.063 28.738 0.027 0.000 1.271 13 Q HN 0.544 nan 8.270 nan 0.000 0.460 14 P HA -0.083 nan 4.420 nan 0.000 0.262 14 P C 0.403 177.718 177.300 0.024 0.000 1.182 14 P CA 1.247 64.369 63.100 0.036 0.000 0.761 14 P CB 0.306 32.029 31.700 0.037 0.000 0.795 15 G N 1.857 110.671 108.800 0.023 0.000 2.179 15 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.260 15 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.260 15 G C 0.635 175.537 174.900 0.004 0.000 0.977 15 G CA -0.120 44.989 45.100 0.015 0.000 0.641 15 G HN 0.885 nan 8.290 nan 0.000 0.533 16 G N -0.395 108.405 108.800 -0.000 0.000 2.580 16 G HA2 0.582 4.542 3.960 -0.000 0.000 0.278 16 G HA3 0.582 4.542 3.960 -0.000 0.000 0.278 16 G C 0.241 175.117 174.900 -0.039 0.000 1.212 16 G CA 0.659 45.747 45.100 -0.019 0.000 0.939 16 G HN 0.764 nan 8.290 nan 0.000 0.513 17 S N -1.331 114.332 115.700 -0.060 0.000 2.654 17 S HA 0.722 5.192 4.470 -0.000 0.000 0.283 17 S C -0.740 173.783 174.600 -0.128 0.000 1.180 17 S CA -0.317 57.823 58.200 -0.099 0.000 1.021 17 S CB 1.529 64.672 63.200 -0.094 0.000 1.018 17 S HN 0.426 nan 8.310 nan 0.000 0.532 18 L N 1.394 122.502 121.223 -0.192 0.000 2.582 18 L HA 0.571 4.911 4.340 -0.000 0.000 0.257 18 L C -0.982 175.727 176.870 -0.267 0.000 0.974 18 L CA -0.321 54.391 54.840 -0.213 0.000 0.851 18 L CB 2.102 44.011 42.059 -0.249 0.000 1.424 18 L HN 0.735 nan 8.230 nan 0.000 0.412 19 R N 3.525 123.893 120.500 -0.220 0.000 2.502 19 R HA 0.724 5.064 4.340 -0.000 0.000 0.298 19 R C -2.004 174.197 176.300 -0.164 0.000 1.018 19 R CA -0.576 55.395 56.100 -0.215 0.000 0.899 19 R CB 0.984 31.197 30.300 -0.146 0.000 1.181 19 R HN 0.623 nan 8.270 nan 0.000 0.444 20 L N 3.087 124.163 121.223 -0.245 0.000 2.312 20 L HA 0.512 4.852 4.340 -0.000 0.000 0.281 20 L C -0.192 176.738 176.870 0.099 0.000 1.070 20 L CA -0.730 54.025 54.840 -0.143 0.000 0.805 20 L CB 1.881 43.710 42.059 -0.384 0.000 1.174 20 L HN 0.652 nan 8.230 nan 0.000 0.434 21 S N 0.742 116.550 115.700 0.179 0.000 2.568 21 S HA 0.526 4.995 4.470 -0.000 0.000 0.302 21 S C -0.864 173.837 174.600 0.168 0.000 1.082 21 S CA -0.712 57.587 58.200 0.166 0.000 1.009 21 S CB 2.014 65.285 63.200 0.117 0.000 1.069 21 S HN 0.713 nan 8.310 nan 0.000 0.500 22 c N 2.948 121.574 118.600 0.043 0.000 2.801 22 c HA 0.726 5.295 4.570 -0.000 0.000 0.296 22 c C 0.300 174.335 174.090 -0.091 0.000 1.054 22 c CA -0.515 55.813 56.329 -0.002 0.000 1.442 22 c CB -1.492 40.984 42.510 -0.056 0.000 1.860 22 c HN 1.022 nan 8.230 nan 0.000 0.459 23 A N 4.147 126.915 122.820 -0.087 0.000 2.409 23 A HA 0.704 5.024 4.320 -0.000 0.000 0.267 23 A C 0.396 177.911 177.584 -0.114 0.000 1.127 23 A CA 0.436 52.392 52.037 -0.135 0.000 0.795 23 A CB 0.332 19.271 19.000 -0.102 0.000 1.061 23 A HN 1.717 nan 8.150 nan 0.000 0.502 24 A N 2.561 125.266 122.820 -0.192 0.000 2.355 24 A HA 0.869 5.189 4.320 -0.000 0.000 0.324 24 A C -0.003 177.420 177.584 -0.270 0.000 1.117 24 A CA 0.007 51.952 52.037 -0.153 0.000 0.785 24 A CB 1.186 20.155 19.000 -0.051 0.000 1.254 24 A HN 1.855 nan 8.150 nan 0.000 0.453 25 S N -0.303 115.253 115.700 -0.240 0.000 2.550 25 S HA 0.653 5.123 4.470 -0.000 0.000 0.270 25 S C 0.280 174.777 174.600 -0.173 0.000 1.145 25 S CA -0.160 57.905 58.200 -0.226 0.000 0.852 25 S CB 1.050 64.179 63.200 -0.118 0.000 1.119 25 S HN 2.572 nan 8.310 nan 0.000 0.465 26 G N 0.870 109.579 108.800 -0.152 0.000 2.323 26 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.292 26 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.292 26 G C -0.314 174.637 174.900 0.084 0.000 1.040 26 G CA 0.849 45.927 45.100 -0.036 0.000 0.942 26 G HN 1.896 nan 8.290 nan 0.000 0.506 27 F N -3.428 116.471 119.950 -0.085 0.000 2.719 27 F HA 0.668 5.194 4.527 -0.001 0.000 0.309 27 F C 0.030 175.786 175.800 -0.072 0.000 1.138 27 F CA -1.075 56.859 58.000 -0.109 0.000 0.943 27 F CB 0.356 39.180 39.000 -0.293 0.000 1.304 27 F HN 0.218 nan 8.300 nan 0.000 0.445 28 T N 0.972 115.639 114.554 0.189 0.000 2.848 28 T HA 0.106 4.456 4.350 -0.000 0.000 0.283 28 T C 0.657 175.475 174.700 0.197 0.000 0.919 28 T CA -0.196 61.976 62.100 0.120 0.000 1.071 28 T CB -0.324 68.631 68.868 0.146 0.000 0.912 28 T HN 0.664 nan 8.240 nan 0.000 0.570 29 F N 3.479 123.294 119.950 -0.224 0.000 2.154 29 F HA -0.194 4.333 4.527 0.000 0.000 0.301 29 F C 2.314 178.179 175.800 0.108 0.000 1.087 29 F CA 1.795 59.690 58.000 -0.176 0.000 1.274 29 F CB -0.208 38.574 39.000 -0.363 0.000 1.009 29 F HN 0.604 nan 8.300 nan 0.000 0.485 30 S N -0.196 115.634 115.700 0.217 0.000 2.561 30 S HA 0.126 4.596 4.470 -0.000 0.000 0.225 30 S C 1.826 176.476 174.600 0.085 0.000 0.977 30 S CA 0.335 58.615 58.200 0.133 0.000 0.926 30 S CB -0.500 62.785 63.200 0.141 0.000 0.769 30 S HN 0.402 nan 8.310 nan 0.000 0.533 31 A N -0.134 122.789 122.820 0.172 0.000 2.178 31 A HA 0.360 4.680 4.320 -0.000 0.000 0.211 31 A C -0.001 177.577 177.584 -0.011 0.000 1.157 31 A CA 0.110 52.203 52.037 0.092 0.000 0.780 31 A CB -0.246 18.817 19.000 0.104 0.000 0.828 31 A HN 0.510 nan 8.150 nan 0.000 0.476 32 Y N -0.048 120.156 120.300 -0.159 0.000 2.341 32 Y HA 0.522 5.073 4.550 0.001 0.000 0.337 32 Y C 1.082 176.815 175.900 -0.277 0.000 1.014 32 Y CA -1.176 56.783 58.100 -0.235 0.000 1.111 32 Y CB 1.061 39.373 38.460 -0.247 0.000 1.194 32 Y HN 0.142 nan 8.280 nan 0.000 0.462 33 G N 4.305 113.024 108.800 -0.136 0.000 2.380 33 G HA2 0.320 4.280 3.960 -0.000 0.000 0.242 33 G HA3 0.320 4.280 3.960 -0.000 0.000 0.242 33 G C -0.330 174.497 174.900 -0.121 0.000 1.298 33 G CA -0.470 44.553 45.100 -0.129 0.000 0.878 33 G HN 0.336 nan 8.290 nan 0.000 0.542 34 M N 1.176 120.701 119.600 -0.124 0.000 2.508 34 M HA 0.678 5.158 4.480 -0.000 0.000 0.327 34 M C 0.421 176.663 176.300 -0.096 0.000 1.160 34 M CA -0.911 54.296 55.300 -0.154 0.000 0.980 34 M CB 1.599 34.095 32.600 -0.174 0.000 1.693 34 M HN 0.690 nan 8.290 nan 0.000 0.452 35 G N 0.975 109.654 108.800 -0.203 0.000 2.677 35 G HA2 0.688 4.648 3.960 -0.000 0.000 0.291 35 G HA3 0.688 4.648 3.960 -0.000 0.000 0.291 35 G C -2.628 172.072 174.900 -0.333 0.000 1.435 35 G CA -0.606 44.426 45.100 -0.113 0.000 0.826 35 G HN 0.628 nan 8.290 nan 0.000 0.491 36 W N -0.066 121.212 121.300 -0.037 0.000 2.666 36 W HA 0.664 5.324 4.660 0.000 0.000 0.334 36 W C -0.471 176.052 176.519 0.005 0.000 1.051 36 W CA -0.696 56.663 57.345 0.024 0.000 1.224 36 W CB 2.588 32.111 29.460 0.104 0.000 1.405 36 W HN 0.312 nan 8.180 nan 0.000 0.513 37 V N 3.525 123.636 119.914 0.329 0.000 2.733 37 V HA 0.599 4.718 4.120 -0.000 0.000 0.306 37 V C -0.378 175.928 176.094 0.354 0.000 1.084 37 V CA -1.309 61.170 62.300 0.299 0.000 0.905 37 V CB 1.865 33.876 31.823 0.313 0.000 1.010 37 V HN 0.620 nan 8.190 nan 0.000 0.424 38 R N 2.906 123.501 120.500 0.158 0.000 2.892 38 R HA 0.873 5.213 4.340 -0.000 0.000 0.265 38 R C -0.853 175.495 176.300 0.079 0.000 1.025 38 R CA -0.983 55.096 56.100 -0.035 0.000 0.982 38 R CB 2.056 31.936 30.300 -0.700 0.000 1.185 38 R HN 0.595 nan 8.270 nan 0.000 0.484 39 Q N 1.371 121.217 119.800 0.076 0.000 3.345 39 Q HA 0.346 4.686 4.340 -0.000 0.000 0.204 39 Q C -1.353 174.704 176.000 0.095 0.000 0.847 39 Q CA -0.380 55.502 55.803 0.131 0.000 0.780 39 Q CB 1.690 30.579 28.738 0.252 0.000 1.426 39 Q HN 0.898 nan 8.270 nan 0.000 0.460 40 A N 3.940 126.797 122.820 0.062 0.000 2.587 40 A HA 0.271 4.590 4.320 -0.000 0.000 0.233 40 A C -2.202 175.433 177.584 0.085 0.000 1.049 40 A CA -0.414 51.668 52.037 0.075 0.000 0.754 40 A CB -0.314 18.727 19.000 0.069 0.000 0.977 40 A HN 0.520 nan 8.150 nan 0.000 0.509 41 P HA 0.280 nan 4.420 nan 0.000 0.267 41 P C 1.216 178.565 177.300 0.081 0.000 1.200 41 P CA 1.413 64.568 63.100 0.091 0.000 0.772 41 P CB 0.641 32.404 31.700 0.104 0.000 0.855 42 G N 1.052 109.896 108.800 0.075 0.000 2.435 42 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.245 42 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.245 42 G C 0.359 175.292 174.900 0.055 0.000 1.073 42 G CA 0.319 45.456 45.100 0.063 0.000 0.638 42 G HN 0.539 nan 8.290 nan 0.000 0.521 43 K N 1.215 121.651 120.400 0.059 0.000 2.240 43 K HA 0.638 4.958 4.320 -0.000 0.000 0.237 43 K C 0.938 177.570 176.600 0.052 0.000 1.027 43 K CA 0.078 56.397 56.287 0.053 0.000 0.937 43 K CB 0.301 32.835 32.500 0.056 0.000 1.171 43 K HN 0.440 nan 8.250 nan 0.000 0.479 44 G N 0.037 108.865 108.800 0.048 0.000 2.528 44 G HA2 0.412 4.372 3.960 -0.000 0.000 0.289 44 G HA3 0.412 4.372 3.960 -0.000 0.000 0.289 44 G C -0.200 174.736 174.900 0.060 0.000 1.192 44 G CA -0.783 44.344 45.100 0.044 0.000 0.921 44 G HN 0.339 nan 8.290 nan 0.000 0.512 45 L N 0.275 121.533 121.223 0.057 0.000 2.490 45 L HA 0.112 4.451 4.340 -0.000 0.000 0.274 45 L C 1.300 178.245 176.870 0.124 0.000 1.201 45 L CA 0.179 55.074 54.840 0.093 0.000 0.869 45 L CB 0.706 42.816 42.059 0.084 0.000 1.123 45 L HN 0.809 nan 8.230 nan 0.000 0.484 46 E N 2.147 122.439 120.200 0.155 0.000 2.118 46 E HA 0.054 4.404 4.350 -0.000 0.000 0.203 46 E C -1.084 175.704 176.600 0.313 0.000 0.958 46 E CA -0.194 56.313 56.400 0.178 0.000 0.957 46 E CB 0.584 30.352 29.700 0.113 0.000 1.205 46 E HN 0.522 nan 8.360 nan 0.000 0.494 47 W N -1.017 120.348 121.300 0.108 0.000 3.078 47 W HA -0.189 4.472 4.660 0.000 0.000 0.459 47 W C -0.991 175.608 176.519 0.133 0.000 1.769 47 W CA -0.192 57.225 57.345 0.120 0.000 0.459 47 W CB -1.000 28.513 29.460 0.090 0.000 2.859 47 W HN 0.058 nan 8.180 nan 0.000 0.416 48 V N 2.612 122.147 119.914 -0.632 0.000 2.948 48 V HA 0.554 4.673 4.120 -0.000 0.000 0.234 48 V C 0.890 176.442 176.094 -0.903 0.000 1.205 48 V CA 1.117 63.160 62.300 -0.427 0.000 1.234 48 V CB 0.738 32.582 31.823 0.035 0.000 1.020 48 V HN 0.794 nan 8.190 nan 0.000 0.491 49 S N -1.500 113.489 115.700 -1.185 0.000 2.597 49 S HA 0.635 5.105 4.470 -0.000 0.000 0.274 49 S C -1.399 172.972 174.600 -0.382 0.000 1.132 49 S CA -0.153 57.516 58.200 -0.886 0.000 0.835 49 S CB 1.999 65.102 63.200 -0.163 0.000 1.092 49 S HN 0.246 nan 8.310 nan 0.000 0.457 50 S N 1.645 117.350 115.700 0.009 0.000 2.564 50 S HA 0.812 5.282 4.470 -0.000 0.000 0.274 50 S C -1.551 173.097 174.600 0.080 0.000 1.124 50 S CA -0.614 57.723 58.200 0.228 0.000 0.869 50 S CB 1.381 64.906 63.200 0.541 0.000 1.105 50 S HN 0.718 nan 8.310 nan 0.000 0.472 51 I N 1.573 122.176 120.570 0.055 0.000 2.828 51 I HA 0.781 4.951 4.170 -0.000 0.000 0.302 51 I C 0.191 176.304 176.117 -0.006 0.000 1.101 51 I CA -0.553 60.760 61.300 0.023 0.000 1.031 51 I CB 1.880 39.910 38.000 0.050 0.000 1.231 51 I HN 0.756 nan 8.210 nan 0.000 0.427 52 G N 2.953 111.742 108.800 -0.020 0.000 2.521 52 G HA2 0.473 4.433 3.960 -0.000 0.000 0.323 52 G HA3 0.473 4.433 3.960 -0.000 0.000 0.323 52 G C 0.168 175.032 174.900 -0.060 0.000 1.211 52 G CA 0.124 45.188 45.100 -0.061 0.000 0.979 52 G HN 0.795 nan 8.290 nan 0.000 0.490 53 S N -0.559 115.089 115.700 -0.087 0.000 4.125 53 S HA -0.305 4.165 4.470 -0.000 0.000 0.538 53 S C 1.401 175.988 174.600 -0.023 0.000 0.948 53 S CA 3.712 61.872 58.200 -0.067 0.000 3.413 53 S CB -1.468 61.684 63.200 -0.081 0.000 2.332 53 S HN 2.830 nan 8.310 nan 0.000 0.495 54 S N -0.848 114.850 115.700 -0.003 0.000 3.914 54 S HA 0.131 4.601 4.470 -0.000 0.000 0.638 54 S C 0.409 175.009 174.600 -0.001 0.000 1.812 54 S CA 0.737 58.934 58.200 -0.006 0.000 1.988 54 S CB -1.757 61.429 63.200 -0.023 0.000 0.329 54 S HN 2.292 nan 8.310 nan 0.000 1.785 55 G N 0.895 109.694 108.800 -0.001 0.000 2.597 55 G HA2 0.576 4.536 3.960 -0.000 0.000 0.283 55 G HA3 0.576 4.536 3.960 -0.000 0.000 0.283 55 G C 1.445 176.342 174.900 -0.006 0.000 1.319 55 G CA 0.976 46.079 45.100 0.004 0.000 1.054 55 G HN 2.690 nan 8.290 nan 0.000 0.583 56 G N -1.877 106.927 108.800 0.006 0.000 2.642 56 G HA2 0.441 4.401 3.960 -0.000 0.000 0.231 56 G HA3 0.441 4.401 3.960 -0.000 0.000 0.231 56 G C 1.037 175.942 174.900 0.009 0.000 1.338 56 G CA 0.567 45.668 45.100 0.003 0.000 0.883 56 G HN 2.843 nan 8.290 nan 0.000 0.570 57 G N -2.192 106.611 108.800 0.005 0.000 2.977 57 G HA2 0.375 4.335 3.960 -0.000 0.000 0.308 57 G HA3 0.375 4.335 3.960 -0.000 0.000 0.308 57 G C 0.599 175.512 174.900 0.021 0.000 1.491 57 G CA 1.075 46.182 45.100 0.012 0.000 0.971 57 G HN 2.769 nan 8.290 nan 0.000 0.557 58 T N -1.556 113.001 114.554 0.005 0.000 2.918 58 T HA 0.884 5.234 4.350 -0.000 0.000 0.283 58 T C 0.379 175.004 174.700 -0.125 0.000 1.001 58 T CA 0.599 62.643 62.100 -0.093 0.000 1.041 58 T CB 1.957 70.750 68.868 -0.126 0.000 1.028 58 T HN 2.379 nan 8.240 nan 0.000 0.511 59 A N 0.890 123.575 122.820 -0.226 0.000 2.566 59 A HA 0.783 5.103 4.320 -0.000 0.000 0.292 59 A C -1.909 175.436 177.584 -0.398 0.000 1.112 59 A CA -1.142 50.826 52.037 -0.114 0.000 0.707 59 A CB 1.194 20.332 19.000 0.229 0.000 1.302 59 A HN 0.847 nan 8.150 nan 0.000 0.409 60 Y N -0.484 119.922 120.300 0.176 0.000 2.524 60 Y HA 0.638 5.189 4.550 0.000 0.000 0.347 60 Y C 0.630 176.548 175.900 0.030 0.000 1.005 60 Y CA -0.376 57.674 58.100 -0.083 0.000 1.025 60 Y CB 2.026 40.460 38.460 -0.044 0.000 1.275 60 Y HN 0.974 nan 8.280 nan 0.000 0.460 61 A N 0.797 123.601 122.820 -0.027 0.000 2.445 61 A HA 0.073 4.393 4.320 -0.000 0.000 0.242 61 A C 0.826 178.486 177.584 0.126 0.000 1.075 61 A CA 0.156 52.320 52.037 0.211 0.000 0.777 61 A CB 0.019 19.099 19.000 0.133 0.000 1.013 61 A HN 1.009 nan 8.150 nan 0.000 0.493 62 D N 0.570 121.058 120.400 0.147 0.000 2.221 62 D HA -0.144 4.496 4.640 -0.000 0.000 0.204 62 D C 1.954 178.259 176.300 0.009 0.000 0.982 62 D CA 2.024 56.071 54.000 0.078 0.000 0.857 62 D CB 0.099 40.947 40.800 0.079 0.000 0.934 62 D HN 0.592 nan 8.370 nan 0.000 0.475 63 S N -0.900 114.791 115.700 -0.015 0.000 2.555 63 S HA -0.066 4.404 4.470 -0.000 0.000 0.230 63 S C 1.637 176.116 174.600 -0.202 0.000 0.978 63 S CA 0.692 58.846 58.200 -0.077 0.000 0.934 63 S CB 0.291 63.457 63.200 -0.056 0.000 0.766 63 S HN 0.296 nan 8.310 nan 0.000 0.533 64 V N -3.814 115.948 119.914 -0.252 0.000 3.398 64 V HA 0.473 4.592 4.120 -0.000 0.000 0.298 64 V C -0.164 175.760 176.094 -0.282 0.000 1.496 64 V CA -0.749 61.261 62.300 -0.484 0.000 1.044 64 V CB -0.511 30.716 31.823 -0.994 0.000 0.880 64 V HN -0.017 nan 8.190 nan 0.000 0.443 65 K N 2.998 123.316 120.400 -0.137 0.000 2.289 65 K HA 0.178 4.498 4.320 -0.000 0.000 0.251 65 K C 1.448 177.973 176.600 -0.125 0.000 1.307 65 K CA 1.114 57.346 56.287 -0.091 0.000 1.290 65 K CB -0.984 31.503 32.500 -0.022 0.000 0.757 65 K HN 1.195 nan 8.250 nan 0.000 0.513 66 G N 2.390 111.070 108.800 -0.200 0.000 2.179 66 G HA2 -0.372 3.587 3.960 -0.000 0.000 0.260 66 G HA3 -0.372 3.587 3.960 -0.000 0.000 0.260 66 G C 1.077 175.921 174.900 -0.094 0.000 0.977 66 G CA 0.510 45.521 45.100 -0.148 0.000 0.641 66 G HN 0.582 nan 8.290 nan 0.000 0.533 67 R N -1.345 119.121 120.500 -0.057 0.000 2.128 67 R HA 0.312 4.652 4.340 -0.000 0.000 0.211 67 R C 0.431 176.859 176.300 0.213 0.000 1.067 67 R CA 0.533 56.683 56.100 0.084 0.000 1.010 67 R CB 0.147 30.524 30.300 0.129 0.000 0.922 67 R HN 0.291 nan 8.270 nan 0.000 0.457 68 F N 0.905 120.703 119.950 -0.253 0.000 2.422 68 F HA 0.328 4.855 4.527 -0.001 0.000 0.333 68 F C 0.090 175.668 175.800 -0.368 0.000 1.095 68 F CA -0.800 57.049 58.000 -0.252 0.000 1.038 68 F CB 1.946 40.837 39.000 -0.182 0.000 1.156 68 F HN -0.259 nan 8.300 nan 0.000 0.483 69 T N 4.434 118.958 114.554 -0.050 0.000 2.949 69 T HA 0.442 4.792 4.350 -0.000 0.000 0.300 69 T C -0.333 174.482 174.700 0.191 0.000 0.988 69 T CA -0.408 61.727 62.100 0.058 0.000 0.993 69 T CB 1.270 70.139 68.868 0.002 0.000 0.984 69 T HN 0.421 nan 8.240 nan 0.000 0.442 70 I N 3.344 124.167 120.570 0.422 0.000 2.532 70 I HA 0.568 4.738 4.170 -0.000 0.000 0.292 70 I C -0.015 176.257 176.117 0.257 0.000 1.014 70 I CA 0.243 61.723 61.300 0.300 0.000 1.340 70 I CB 0.785 38.942 38.000 0.262 0.000 1.422 70 I HN 0.824 nan 8.210 nan 0.000 0.528 71 S N 6.276 122.149 115.700 0.288 0.000 2.570 71 S HA 0.663 5.133 4.470 -0.000 0.000 0.270 71 S C -1.062 173.753 174.600 0.359 0.000 1.149 71 S CA -1.120 57.253 58.200 0.288 0.000 0.837 71 S CB 2.009 65.357 63.200 0.247 0.000 1.124 71 S HN 0.791 nan 8.310 nan 0.000 0.465 72 R N -0.043 120.641 120.500 0.306 0.000 2.725 72 R HA 0.737 5.076 4.340 -0.000 0.000 0.277 72 R C -2.279 174.183 176.300 0.270 0.000 0.987 72 R CA -0.624 55.649 56.100 0.289 0.000 0.901 72 R CB 1.786 32.253 30.300 0.279 0.000 1.207 72 R HN 0.579 nan 8.270 nan 0.000 0.463 73 D N 1.888 122.415 120.400 0.211 0.000 2.420 73 D HA 0.220 4.860 4.640 -0.000 0.000 0.255 73 D C -0.257 176.049 176.300 0.010 0.000 1.185 73 D CA -0.562 53.527 54.000 0.149 0.000 0.904 73 D CB 1.160 42.099 40.800 0.232 0.000 1.102 73 D HN 0.578 nan 8.370 nan 0.000 0.534 74 N N 0.994 119.733 118.700 0.065 0.000 2.188 74 N HA -0.154 4.586 4.740 -0.000 0.000 0.184 74 N C 1.623 177.085 175.510 -0.079 0.000 1.018 74 N CA 0.824 53.884 53.050 0.017 0.000 0.858 74 N CB -0.199 38.380 38.487 0.154 0.000 0.989 74 N HN 0.463 nan 8.380 nan 0.000 0.426 75 S N -0.146 115.535 115.700 -0.031 0.000 2.571 75 S HA -0.015 4.454 4.470 -0.000 0.000 0.245 75 S C 1.367 175.917 174.600 -0.084 0.000 0.976 75 S CA 0.882 59.055 58.200 -0.044 0.000 0.954 75 S CB -0.061 63.131 63.200 -0.013 0.000 0.756 75 S HN 0.278 nan 8.310 nan 0.000 0.535 76 K N 0.324 120.637 120.400 -0.145 0.000 2.558 76 K HA 0.249 4.569 4.320 -0.000 0.000 0.215 76 K C -0.395 175.989 176.600 -0.359 0.000 1.298 76 K CA -0.027 56.151 56.287 -0.181 0.000 1.008 76 K CB 0.216 32.661 32.500 -0.092 0.000 1.073 76 K HN 0.324 nan 8.250 nan 0.000 0.606 77 N N 1.066 119.411 118.700 -0.592 0.000 2.727 77 N HA -0.149 4.591 4.740 -0.000 0.000 0.249 77 N C -1.582 173.247 175.510 -1.136 0.000 1.048 77 N CA 1.325 53.668 53.050 -1.179 0.000 0.714 77 N CB -0.731 37.319 38.487 -0.728 0.000 0.959 77 N HN 0.141 nan 8.380 nan 0.000 0.544 78 T N -0.071 113.973 114.554 -0.850 0.000 2.893 78 T HA 0.644 4.993 4.350 -0.000 0.000 0.291 78 T C -0.504 173.933 174.700 -0.438 0.000 1.028 78 T CA -0.711 61.049 62.100 -0.568 0.000 0.995 78 T CB 2.466 71.027 68.868 -0.512 0.000 1.051 78 T HN 0.201 nan 8.240 nan 0.000 0.470 79 L N 2.342 123.387 121.223 -0.297 0.000 2.346 79 L HA 0.752 5.092 4.340 -0.000 0.000 0.274 79 L C -1.861 174.898 176.870 -0.185 0.000 1.007 79 L CA -0.594 54.183 54.840 -0.105 0.000 0.818 79 L CB 1.070 43.214 42.059 0.141 0.000 1.284 79 L HN 0.629 nan 8.230 nan 0.000 0.424 80 Y N 4.562 125.042 120.300 0.299 0.000 2.468 80 Y HA 0.700 5.250 4.550 -0.000 0.000 0.342 80 Y C -0.812 175.173 175.900 0.142 0.000 1.021 80 Y CA -0.834 57.384 58.100 0.198 0.000 1.079 80 Y CB 1.976 40.487 38.460 0.085 0.000 1.226 80 Y HN 0.507 nan 8.280 nan 0.000 0.460 81 L N 3.000 124.231 121.223 0.013 0.000 2.471 81 L HA 0.458 4.798 4.340 -0.000 0.000 0.263 81 L C -0.953 175.686 176.870 -0.384 0.000 0.985 81 L CA -0.631 54.010 54.840 -0.333 0.000 0.868 81 L CB 1.325 42.762 42.059 -1.036 0.000 1.203 81 L HN 0.647 nan 8.230 nan 0.000 0.429 82 Q N 4.233 123.880 119.800 -0.256 0.000 2.296 82 Q HA 0.510 4.850 4.340 -0.000 0.000 0.262 82 Q C -1.113 174.585 176.000 -0.503 0.000 0.981 82 Q CA 0.817 56.440 55.803 -0.300 0.000 0.905 82 Q CB 0.845 29.479 28.738 -0.174 0.000 1.186 82 Q HN 0.641 nan 8.270 nan 0.000 0.399 83 M N 4.407 123.664 119.600 -0.571 0.000 2.053 83 M HA 0.426 4.906 4.480 -0.000 0.000 0.297 83 M C -1.136 174.968 176.300 -0.326 0.000 0.921 83 M CA -0.730 54.084 55.300 -0.811 0.000 0.918 83 M CB 1.299 33.294 32.600 -1.008 0.000 1.499 83 M HN 0.537 nan 8.290 nan 0.000 0.422 84 N N 0.462 119.091 118.700 -0.119 0.000 2.471 84 N HA 0.461 5.201 4.740 -0.000 0.000 0.288 84 N C -0.116 175.421 175.510 0.045 0.000 1.220 84 N CA -0.448 52.579 53.050 -0.038 0.000 0.893 84 N CB 1.663 40.125 38.487 -0.040 0.000 1.256 84 N HN 0.608 nan 8.380 nan 0.000 0.534 85 S N -0.452 115.261 115.700 0.021 0.000 3.631 85 S HA -0.182 4.287 4.470 -0.000 0.000 0.366 85 S C -0.036 174.601 174.600 0.062 0.000 0.993 85 S CA 0.094 58.314 58.200 0.034 0.000 1.167 85 S CB -1.717 61.500 63.200 0.029 0.000 0.909 85 S HN 0.401 nan 8.310 nan 0.000 0.478 86 L N 1.465 122.726 121.223 0.062 0.000 2.418 86 L HA 0.230 4.570 4.340 -0.000 0.000 0.274 86 L C 1.093 178.007 176.870 0.073 0.000 1.135 86 L CA 0.378 55.274 54.840 0.094 0.000 0.870 86 L CB 0.304 42.400 42.059 0.062 0.000 1.154 86 L HN 0.292 nan 8.230 nan 0.000 0.462 87 R N 2.208 122.755 120.500 0.079 0.000 2.596 87 R HA 0.482 4.822 4.340 -0.000 0.000 0.267 87 R C 1.153 177.500 176.300 0.080 0.000 1.026 87 R CA -0.182 55.957 56.100 0.064 0.000 1.087 87 R CB 0.706 31.034 30.300 0.046 0.000 1.132 87 R HN 0.703 nan 8.270 nan 0.000 0.531 88 A N 1.366 124.230 122.820 0.073 0.000 1.927 88 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 88 A C 1.635 179.274 177.584 0.092 0.000 1.185 88 A CA 1.916 54.003 52.037 0.084 0.000 0.639 88 A CB -0.586 18.458 19.000 0.074 0.000 0.820 88 A HN 0.829 nan 8.150 nan 0.000 0.451 89 E N 0.729 120.974 120.200 0.075 0.000 2.236 89 E HA -0.208 4.142 4.350 -0.000 0.000 0.205 89 E C 0.920 177.581 176.600 0.101 0.000 1.028 89 E CA 1.586 58.029 56.400 0.072 0.000 0.827 89 E CB -0.393 29.335 29.700 0.046 0.000 0.735 89 E HN 0.635 nan 8.360 nan 0.000 0.470 90 D N -0.419 120.064 120.400 0.138 0.000 2.328 90 D HA 0.006 4.646 4.640 -0.000 0.000 0.226 90 D C -0.194 176.290 176.300 0.307 0.000 1.066 90 D CA 0.315 54.456 54.000 0.235 0.000 0.861 90 D CB 0.030 40.999 40.800 0.282 0.000 0.912 90 D HN -0.013 nan 8.370 nan 0.000 0.521 91 T N 1.104 115.783 114.554 0.209 0.000 2.738 91 T HA 0.515 4.865 4.350 -0.000 0.000 0.293 91 T C -0.126 174.691 174.700 0.195 0.000 0.913 91 T CA -0.092 62.130 62.100 0.203 0.000 1.103 91 T CB 0.489 69.445 68.868 0.147 0.000 0.880 91 T HN 0.146 nan 8.240 nan 0.000 0.526 92 A N 3.635 126.610 122.820 0.259 0.000 2.515 92 A HA 0.610 4.930 4.320 -0.000 0.000 0.292 92 A C -1.041 176.665 177.584 0.202 0.000 1.065 92 A CA -0.702 51.426 52.037 0.152 0.000 0.641 92 A CB 0.713 19.696 19.000 -0.029 0.000 1.306 92 A HN 0.527 nan 8.150 nan 0.000 0.441 93 V N 1.059 121.031 119.914 0.098 0.000 2.555 93 V HA 0.303 4.423 4.120 -0.000 0.000 0.286 93 V C -0.886 175.247 176.094 0.065 0.000 1.044 93 V CA 0.481 62.821 62.300 0.067 0.000 1.026 93 V CB 0.312 32.086 31.823 -0.083 0.000 0.981 93 V HN 0.637 nan 8.190 nan 0.000 0.480 94 Y N 4.344 124.679 120.300 0.059 0.000 2.331 94 Y HA 0.500 5.049 4.550 -0.000 0.000 0.338 94 Y C -0.312 175.726 175.900 0.231 0.000 0.992 94 Y CA -0.475 57.778 58.100 0.255 0.000 1.121 94 Y CB 1.236 39.859 38.460 0.271 0.000 1.184 94 Y HN 0.521 nan 8.280 nan 0.000 0.469 95 Y N 1.977 122.534 120.300 0.429 0.000 2.330 95 Y HA 0.360 4.910 4.550 0.000 0.000 0.336 95 Y C 0.128 176.017 175.900 -0.018 0.000 1.036 95 Y CA -0.818 57.448 58.100 0.278 0.000 1.125 95 Y CB 1.234 39.931 38.460 0.396 0.000 1.194 95 Y HN 0.589 nan 8.280 nan 0.000 0.469 96 c N 3.872 122.392 118.600 -0.134 0.000 2.435 96 c HA 0.886 5.456 4.570 -0.000 0.000 0.375 96 c C -0.023 173.818 174.090 -0.416 0.000 1.281 96 c CA -0.202 55.733 56.329 -0.657 0.000 1.963 96 c CB -1.626 40.565 42.510 -0.532 0.000 2.490 96 c HN 0.862 nan 8.230 nan 0.000 0.557 97 A N 4.355 126.831 122.820 -0.573 0.000 2.574 97 A HA 0.843 5.163 4.320 -0.000 0.000 0.297 97 A C -0.412 176.878 177.584 -0.491 0.000 1.062 97 A CA 0.014 51.658 52.037 -0.656 0.000 0.686 97 A CB 1.110 19.393 19.000 -1.195 0.000 1.285 97 A HN 1.458 nan 8.150 nan 0.000 0.403 98 G N 0.209 108.747 108.800 -0.437 0.000 2.432 98 G HA2 0.616 4.576 3.960 -0.000 0.000 0.331 98 G HA3 0.616 4.576 3.960 -0.000 0.000 0.331 98 G C -0.709 174.091 174.900 -0.167 0.000 1.170 98 G CA -0.402 44.550 45.100 -0.247 0.000 0.943 98 G HN 0.949 nan 8.290 nan 0.000 0.483 99 E N 2.084 122.212 120.200 -0.121 0.000 2.171 99 E HA 0.244 4.594 4.350 -0.000 0.000 0.271 99 E C 0.424 176.695 176.600 -0.549 0.000 0.916 99 E CA -0.916 55.361 56.400 -0.206 0.000 0.774 99 E CB 1.902 31.532 29.700 -0.118 0.000 1.128 99 E HN 0.320 nan 8.360 nan 0.000 0.403 100 L N 3.619 124.310 121.223 -0.886 0.000 2.349 100 L HA 0.074 4.414 4.340 -0.000 0.000 0.220 100 L C -0.288 176.015 176.870 -0.946 0.000 1.130 100 L CA 1.590 55.641 54.840 -1.314 0.000 0.791 100 L CB -0.429 40.830 42.059 -1.333 0.000 0.918 100 L HN 0.748 nan 8.230 nan 0.000 0.444 101 L N -2.044 118.798 121.223 -0.635 0.000 2.947 101 L HA 0.275 4.615 4.340 -0.000 0.000 0.267 101 L C -2.543 174.178 176.870 -0.248 0.000 1.004 101 L CA -1.513 53.112 54.840 -0.359 0.000 0.937 101 L CB 1.722 43.657 42.059 -0.207 0.000 1.496 101 L HN -0.257 nan 8.230 nan 0.000 0.409 102 P HA 0.077 nan 4.420 nan 0.000 0.260 102 P C -1.020 176.061 177.300 -0.365 0.000 1.185 102 P CA 0.695 63.460 63.100 -0.558 0.000 0.763 102 P CB -0.058 31.172 31.700 -0.784 0.000 0.776 103 Y N 0.230 120.528 120.300 -0.003 0.000 4.936 103 Y HA -0.303 4.246 4.550 -0.002 0.000 0.260 103 Y C 1.356 177.261 175.900 0.008 0.000 0.928 103 Y CA 0.494 58.581 58.100 -0.022 0.000 1.869 103 Y CB -3.416 35.019 38.460 -0.041 0.000 1.344 103 Y HN 0.364 nan 8.280 nan 0.000 0.521 104 Y N 1.065 121.353 120.300 -0.019 0.000 2.165 104 Y HA 0.188 4.737 4.550 -0.002 0.000 0.286 104 Y C 1.859 177.741 175.900 -0.031 0.000 1.155 104 Y CA 2.611 60.686 58.100 -0.042 0.000 1.164 104 Y CB -0.211 38.187 38.460 -0.104 0.000 0.978 104 Y HN 0.508 nan 8.280 nan 0.000 0.513 105 G N -0.758 108.142 108.800 0.166 0.000 2.663 105 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.686 105 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.686 105 G C -0.963 174.031 174.900 0.156 0.000 1.288 105 G CA -0.484 44.683 45.100 0.113 0.000 0.836 105 G HN 0.008 nan 8.290 nan 0.000 0.584 106 M N 2.405 122.071 119.600 0.109 0.000 2.156 106 M HA 0.242 4.722 4.480 -0.000 0.000 0.345 106 M C 0.992 177.413 176.300 0.200 0.000 1.398 106 M CA 0.005 55.286 55.300 -0.032 0.000 1.148 106 M CB 0.487 32.875 32.600 -0.353 0.000 1.663 106 M HN 0.775 nan 8.290 nan 0.000 0.464 107 D N 1.831 122.294 120.400 0.105 0.000 2.469 107 D HA 0.126 4.766 4.640 -0.000 0.000 0.213 107 D C -0.429 175.956 176.300 0.142 0.000 1.135 107 D CA 0.140 54.265 54.000 0.208 0.000 0.834 107 D CB 0.835 41.747 40.800 0.187 0.000 1.009 107 D HN 0.294 nan 8.370 nan 0.000 0.507 108 V N 1.519 121.418 119.914 -0.026 0.000 2.488 108 V HA 0.328 4.448 4.120 -0.000 0.000 0.293 108 V C -1.376 174.628 176.094 -0.150 0.000 1.027 108 V CA -0.787 61.465 62.300 -0.079 0.000 0.862 108 V CB 1.377 32.957 31.823 -0.406 0.000 1.008 108 V HN 0.055 nan 8.190 nan 0.000 0.428 109 W N 2.321 123.586 121.300 -0.057 0.000 2.719 109 W HA 0.794 5.454 4.660 -0.001 0.000 0.352 109 W C 0.745 177.287 176.519 0.038 0.000 1.085 109 W CA -0.334 57.006 57.345 -0.010 0.000 1.187 109 W CB 1.665 31.121 29.460 -0.007 0.000 1.417 109 W HN 0.695 nan 8.180 nan 0.000 0.557 110 G N -0.015 108.996 108.800 0.352 0.000 2.532 110 G HA2 0.289 4.249 3.960 -0.000 0.000 0.291 110 G HA3 0.289 4.249 3.960 -0.000 0.000 0.291 110 G C 0.353 175.453 174.900 0.334 0.000 1.349 110 G CA -0.393 44.853 45.100 0.244 0.000 1.038 110 G HN 0.579 nan 8.290 nan 0.000 0.518 111 Q N -1.337 118.580 119.800 0.195 0.000 2.376 111 Q HA 0.378 4.717 4.340 -0.000 0.000 0.206 111 Q C 0.820 176.835 176.000 0.026 0.000 0.921 111 Q CA 0.755 56.650 55.803 0.153 0.000 0.911 111 Q CB 0.302 29.085 28.738 0.076 0.000 1.032 111 Q HN 1.534 nan 8.270 nan 0.000 0.510 112 G N 0.197 108.945 108.800 -0.087 0.000 2.617 112 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.686 112 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.686 112 G C -1.060 173.745 174.900 -0.159 0.000 1.214 112 G CA -0.221 44.617 45.100 -0.436 0.000 0.796 112 G HN 0.246 nan 8.290 nan 0.000 0.654 113 T N -0.112 114.403 114.554 -0.066 0.000 2.903 113 T HA 0.786 5.136 4.350 -0.000 0.000 0.299 113 T C -0.089 174.649 174.700 0.063 0.000 1.093 113 T CA 0.335 62.445 62.100 0.015 0.000 1.002 113 T CB 1.847 70.755 68.868 0.067 0.000 1.127 113 T HN 0.976 nan 8.240 nan 0.000 0.488 114 T N 2.665 117.233 114.554 0.025 0.000 2.795 114 T HA 0.611 4.960 4.350 -0.000 0.000 0.282 114 T C -0.768 173.944 174.700 0.020 0.000 0.980 114 T CA -0.409 61.713 62.100 0.038 0.000 1.012 114 T CB 1.021 69.880 68.868 -0.015 0.000 0.936 114 T HN 0.428 nan 8.240 nan 0.000 0.457 115 V N 4.306 124.269 119.914 0.081 0.000 2.376 115 V HA 0.408 4.528 4.120 -0.000 0.000 0.287 115 V C 0.046 176.171 176.094 0.053 0.000 1.015 115 V CA -0.733 61.574 62.300 0.012 0.000 0.834 115 V CB 1.705 33.472 31.823 -0.094 0.000 1.001 115 V HN 0.962 nan 8.190 nan 0.000 0.428 116 T N 4.474 119.025 114.554 -0.004 0.000 2.771 116 T HA 0.513 4.863 4.350 -0.000 0.000 0.281 116 T C -0.242 174.483 174.700 0.042 0.000 0.982 116 T CA -0.390 61.721 62.100 0.019 0.000 0.978 116 T CB 1.695 70.519 68.868 -0.073 0.000 0.930 116 T HN 0.282 nan 8.240 nan 0.000 0.447 117 V N 3.471 123.436 119.914 0.085 0.000 2.333 117 V HA 0.704 4.823 4.120 -0.000 0.000 0.274 117 V C 0.096 176.261 176.094 0.119 0.000 1.028 117 V CA -0.186 62.166 62.300 0.086 0.000 0.851 117 V CB 1.003 32.876 31.823 0.084 0.000 1.000 117 V HN 0.950 nan 8.190 nan 0.000 0.456 118 S N 2.752 118.531 115.700 0.131 0.000 2.565 118 S HA 0.409 4.879 4.470 -0.000 0.000 0.269 118 S C 0.689 175.366 174.600 0.128 0.000 1.153 118 S CA 0.134 58.433 58.200 0.165 0.000 0.835 118 S CB 2.185 65.576 63.200 0.319 0.000 1.122 118 S HN 0.760 nan 8.310 nan 0.000 0.462 119 S N 1.452 117.206 115.700 0.090 0.000 2.517 119 S HA 0.451 4.921 4.470 -0.000 0.000 0.214 119 S C 0.865 175.494 174.600 0.048 0.000 0.991 119 S CA 0.232 58.467 58.200 0.058 0.000 0.906 119 S CB -0.143 63.075 63.200 0.031 0.000 0.789 119 S HN 1.076 nan 8.310 nan 0.000 0.513 120 A N 1.882 124.725 122.820 0.038 0.000 2.425 120 A HA 0.577 4.897 4.320 -0.000 0.000 0.242 120 A C 0.489 178.104 177.584 0.051 0.000 1.077 120 A CA -0.313 51.685 52.037 -0.065 0.000 0.781 120 A CB 0.132 18.917 19.000 -0.360 0.000 1.020 120 A HN 0.293 nan 8.150 nan 0.000 0.494 121 S N 0.191 115.898 115.700 0.010 0.000 2.565 121 S HA 0.322 4.792 4.470 -0.000 0.000 0.276 121 S C 0.723 175.470 174.600 0.245 0.000 1.326 121 S CA 0.127 58.389 58.200 0.104 0.000 1.045 121 S CB 0.721 63.953 63.200 0.054 0.000 0.918 121 S HN 0.903 nan 8.310 nan 0.000 0.505 122 T N 3.198 117.914 114.554 0.271 0.000 2.743 122 T HA 0.219 4.568 4.350 -0.000 0.000 0.290 122 T C -0.331 174.535 174.700 0.276 0.000 0.908 122 T CA -0.248 62.050 62.100 0.330 0.000 1.092 122 T CB -0.313 68.674 68.868 0.198 0.000 0.882 122 T HN 0.489 nan 8.240 nan 0.000 0.531 123 K N 3.686 124.287 120.400 0.335 0.000 2.182 123 K HA 0.648 4.968 4.320 -0.000 0.000 0.262 123 K C 0.447 177.189 176.600 0.236 0.000 0.957 123 K CA -0.757 55.668 56.287 0.231 0.000 0.842 123 K CB 1.182 33.783 32.500 0.169 0.000 1.099 123 K HN 0.746 nan 8.250 nan 0.000 0.438 124 G N 3.896 112.792 108.800 0.160 0.000 2.395 124 G HA2 0.359 4.319 3.960 -0.000 0.000 0.283 124 G HA3 0.359 4.319 3.960 -0.000 0.000 0.283 124 G C -2.530 172.384 174.900 0.023 0.000 1.178 124 G CA -1.278 43.884 45.100 0.105 0.000 0.837 124 G HN 0.422 nan 8.290 nan 0.000 0.518 125 P HA 0.271 nan 4.420 nan 0.000 0.274 125 P C -0.256 176.997 177.300 -0.079 0.000 1.237 125 P CA -0.355 62.716 63.100 -0.049 0.000 0.793 125 P CB 1.116 32.711 31.700 -0.175 0.000 0.977 126 S N 0.157 115.805 115.700 -0.087 0.000 2.525 126 S HA 0.447 4.917 4.470 -0.000 0.000 0.290 126 S C -0.362 174.001 174.600 -0.394 0.000 1.152 126 S CA -0.594 57.438 58.200 -0.280 0.000 1.072 126 S CB 0.738 63.779 63.200 -0.265 0.000 1.027 126 S HN 0.130 nan 8.310 nan 0.000 0.500 127 V N 4.151 123.736 119.914 -0.548 0.000 2.378 127 V HA 0.523 4.643 4.120 -0.000 0.000 0.288 127 V C -1.152 174.628 176.094 -0.523 0.000 1.016 127 V CA -0.512 61.556 62.300 -0.387 0.000 0.840 127 V CB 0.418 32.098 31.823 -0.239 0.000 0.994 127 V HN 0.740 nan 8.190 nan 0.000 0.431 128 F N 5.970 125.924 119.950 0.007 0.000 2.508 128 F HA 0.633 5.160 4.527 -0.000 0.000 0.325 128 F C -2.213 173.605 175.800 0.031 0.000 1.090 128 F CA -2.810 55.200 58.000 0.018 0.000 0.945 128 F CB 2.226 41.237 39.000 0.019 0.000 1.156 128 F HN 0.274 nan 8.300 nan 0.000 0.463 129 P HA 0.247 nan 4.420 nan 0.000 0.282 129 P C -1.052 176.339 177.300 0.151 0.000 1.262 129 P CA -0.099 63.103 63.100 0.170 0.000 0.773 129 P CB 1.000 32.786 31.700 0.143 0.000 0.879 130 L N 3.164 124.474 121.223 0.144 0.000 2.255 130 L HA 0.541 4.881 4.340 -0.000 0.000 0.289 130 L C 0.899 177.807 176.870 0.063 0.000 1.046 130 L CA -0.643 54.252 54.840 0.091 0.000 0.816 130 L CB 0.869 42.976 42.059 0.080 0.000 1.197 130 L HN 0.359 nan 8.230 nan 0.000 0.427 131 A N 5.423 128.265 122.820 0.037 0.000 2.295 131 A HA 0.845 5.165 4.320 -0.000 0.000 0.318 131 A C -2.374 175.201 177.584 -0.014 0.000 1.134 131 A CA -1.426 50.621 52.037 0.017 0.000 0.827 131 A CB 0.320 19.336 19.000 0.026 0.000 1.136 131 A HN 0.456 nan 8.150 nan 0.000 0.493 132 P HA 0.306 nan 4.420 nan 0.000 0.277 132 P C -0.146 177.132 177.300 -0.036 0.000 1.240 132 P CA -0.234 62.833 63.100 -0.055 0.000 0.798 132 P CB 1.059 32.707 31.700 -0.086 0.000 0.979 133 S N 0.374 116.052 115.700 -0.037 0.000 2.632 133 S HA 0.251 4.720 4.470 -0.000 0.000 0.271 133 S C 1.082 175.668 174.600 -0.024 0.000 1.260 133 S CA -0.360 57.824 58.200 -0.027 0.000 1.010 133 S CB 0.270 63.454 63.200 -0.027 0.000 0.965 133 S HN 0.345 nan 8.310 nan 0.000 0.534 134 S N 2.791 118.481 115.700 -0.017 0.000 2.458 134 S HA 0.064 4.534 4.470 -0.000 0.000 0.223 134 S C 1.483 176.076 174.600 -0.012 0.000 1.019 134 S CA 0.324 58.516 58.200 -0.013 0.000 0.937 134 S CB -0.100 63.094 63.200 -0.009 0.000 0.788 134 S HN 0.701 nan 8.310 nan 0.000 0.511 135 K N 1.654 122.047 120.400 -0.013 0.000 2.021 135 K HA 0.156 4.476 4.320 -0.000 0.000 0.205 135 K C 2.268 178.860 176.600 -0.013 0.000 1.047 135 K CA 0.834 57.115 56.287 -0.011 0.000 0.943 135 K CB -0.556 31.938 32.500 -0.011 0.000 0.725 135 K HN 0.094 nan 8.250 nan 0.000 0.439 136 S N 0.831 116.521 115.700 -0.017 0.000 2.509 136 S HA -0.221 4.249 4.470 -0.000 0.000 0.285 136 S C 0.691 175.280 174.600 -0.018 0.000 1.185 136 S CA 2.022 60.210 58.200 -0.021 0.000 1.152 136 S CB -0.791 62.391 63.200 -0.030 0.000 1.088 136 S HN 0.437 nan 8.310 nan 0.000 0.446 137 T N 2.326 116.870 114.554 -0.017 0.000 4.729 137 T HA 0.235 4.585 4.350 -0.000 0.000 0.219 137 T C 0.790 175.485 174.700 -0.008 0.000 0.849 137 T CA 0.188 62.280 62.100 -0.013 0.000 0.968 137 T CB -0.391 68.471 68.868 -0.011 0.000 1.436 137 T HN 0.542 nan 8.240 nan 0.000 1.056 138 S N 0.850 116.545 115.700 -0.007 0.000 4.041 138 S HA 0.644 5.114 4.470 -0.000 0.000 0.194 138 S C 1.587 176.185 174.600 -0.003 0.000 0.942 138 S CA -0.309 57.889 58.200 -0.004 0.000 1.642 138 S CB -0.461 62.736 63.200 -0.004 0.000 0.665 138 S HN 0.503 nan 8.310 nan 0.000 0.698 139 G N 0.086 108.885 108.800 -0.002 0.000 3.311 139 G HA2 0.450 4.410 3.960 -0.000 0.000 0.169 139 G HA3 0.450 4.410 3.960 -0.000 0.000 0.169 139 G C 1.061 175.959 174.900 -0.003 0.000 1.852 139 G CA 0.135 45.235 45.100 -0.001 0.000 1.010 139 G HN 1.271 nan 8.290 nan 0.000 0.530 140 G N -1.215 107.583 108.800 -0.002 0.000 2.698 140 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.337 140 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.337 140 G C 0.330 175.225 174.900 -0.007 0.000 1.286 140 G CA 1.324 46.422 45.100 -0.004 0.000 1.000 140 G HN 1.521 nan 8.290 nan 0.000 0.547 141 T N -0.631 113.915 114.554 -0.013 0.000 2.885 141 T HA 0.701 5.051 4.350 -0.000 0.000 0.322 141 T C -0.742 173.937 174.700 -0.035 0.000 1.387 141 T CA 0.648 62.735 62.100 -0.022 0.000 1.041 141 T CB 1.608 70.467 68.868 -0.016 0.000 1.287 141 T HN 1.941 nan 8.240 nan 0.000 0.491 142 A N 1.274 124.060 122.820 -0.057 0.000 2.414 142 A HA 0.914 5.234 4.320 -0.000 0.000 0.306 142 A C -0.752 176.766 177.584 -0.110 0.000 1.054 142 A CA -0.651 51.338 52.037 -0.080 0.000 0.724 142 A CB 1.435 20.378 19.000 -0.096 0.000 1.267 142 A HN 1.119 nan 8.150 nan 0.000 0.418 143 A N 1.587 124.348 122.820 -0.097 0.000 2.271 143 A HA 0.707 5.027 4.320 -0.000 0.000 0.317 143 A C -0.568 176.940 177.584 -0.126 0.000 1.245 143 A CA -0.356 51.620 52.037 -0.102 0.000 0.857 143 A CB 0.052 19.015 19.000 -0.062 0.000 1.175 143 A HN 2.035 nan 8.150 nan 0.000 0.512 144 L N 0.819 121.936 121.223 -0.178 0.000 2.409 144 L HA 1.070 5.410 4.340 -0.000 0.000 0.262 144 L C -0.121 176.689 176.870 -0.101 0.000 0.992 144 L CA -0.086 54.655 54.840 -0.165 0.000 0.817 144 L CB 1.815 43.697 42.059 -0.295 0.000 1.350 144 L HN 0.924 nan 8.230 nan 0.000 0.411 145 G N -0.144 108.713 108.800 0.094 0.000 2.721 145 G HA2 0.646 4.606 3.960 -0.000 0.000 0.296 145 G HA3 0.646 4.606 3.960 -0.000 0.000 0.296 145 G C -1.886 173.291 174.900 0.461 0.000 1.383 145 G CA -0.614 44.672 45.100 0.311 0.000 0.788 145 G HN 0.808 nan 8.290 nan 0.000 0.500 146 c N -0.254 118.569 118.600 0.371 0.000 2.481 146 c HA 0.616 5.186 4.570 -0.000 0.000 0.324 146 c C -0.621 173.549 174.090 0.134 0.000 1.170 146 c CA -0.581 55.853 56.329 0.175 0.000 1.361 146 c CB 0.587 43.080 42.510 -0.030 0.000 1.977 146 c HN 0.725 nan 8.230 nan 0.000 0.459 147 L N 5.290 126.596 121.223 0.137 0.000 2.255 147 L HA 0.638 4.978 4.340 -0.000 0.000 0.289 147 L C -0.484 176.459 176.870 0.122 0.000 1.046 147 L CA 0.224 55.152 54.840 0.148 0.000 0.816 147 L CB 0.966 43.141 42.059 0.193 0.000 1.197 147 L HN 0.512 nan 8.230 nan 0.000 0.427 148 V N 5.267 125.234 119.914 0.088 0.000 2.334 148 V HA 0.415 4.535 4.120 -0.000 0.000 0.267 148 V C 0.113 176.305 176.094 0.165 0.000 1.040 148 V CA -0.661 61.662 62.300 0.038 0.000 0.866 148 V CB 0.780 32.560 31.823 -0.070 0.000 1.019 148 V HN 0.668 nan 8.190 nan 0.000 0.468 149 K N 3.607 124.103 120.400 0.160 0.000 2.206 149 K HA 0.379 4.699 4.320 -0.000 0.000 0.264 149 K C -0.304 176.426 176.600 0.217 0.000 0.967 149 K CA -0.277 56.142 56.287 0.219 0.000 0.844 149 K CB 0.553 33.230 32.500 0.296 0.000 1.099 149 K HN 0.632 nan 8.250 nan 0.000 0.441 150 D N 3.367 123.891 120.400 0.206 0.000 3.508 150 D HA -0.261 4.379 4.640 -0.000 0.000 0.232 150 D C -1.193 175.216 176.300 0.182 0.000 1.131 150 D CA 1.199 55.280 54.000 0.134 0.000 1.040 150 D CB -0.785 40.074 40.800 0.098 0.000 0.879 150 D HN 0.521 nan 8.370 nan 0.000 0.407 151 Y N -0.370 119.985 120.300 0.092 0.000 2.477 151 Y HA 0.743 5.293 4.550 -0.000 0.000 0.347 151 Y C -1.310 174.770 175.900 0.300 0.000 0.981 151 Y CA -1.669 56.443 58.100 0.019 0.000 1.033 151 Y CB 1.245 39.512 38.460 -0.322 0.000 1.245 151 Y HN 0.012 nan 8.280 nan 0.000 0.455 152 F N 4.533 124.611 119.950 0.213 0.000 2.538 152 F HA 0.776 5.302 4.527 -0.000 0.000 0.325 152 F C -2.387 173.660 175.800 0.412 0.000 1.066 152 F CA -2.889 55.275 58.000 0.273 0.000 0.946 152 F CB 1.746 40.848 39.000 0.171 0.000 1.199 152 F HN 0.466 nan 8.300 nan 0.000 0.473 153 P HA -0.239 nan 4.420 nan 0.000 0.271 153 P C -0.699 176.583 177.300 -0.031 0.000 1.138 153 P CA 0.706 63.522 63.100 -0.472 0.000 0.751 153 P CB 0.294 31.749 31.700 -0.408 0.000 0.723 154 E N 3.556 123.577 120.200 -0.298 0.000 2.481 154 E HA 0.021 4.371 4.350 -0.000 0.000 0.263 154 E C -1.795 174.757 176.600 -0.080 0.000 0.992 154 E CA -0.444 55.837 56.400 -0.199 0.000 0.938 154 E CB -0.279 29.204 29.700 -0.362 0.000 0.933 154 E HN 0.352 nan 8.360 nan 0.000 0.453 155 P HA 0.332 nan 4.420 nan 0.000 0.288 155 P C -0.759 176.562 177.300 0.035 0.000 1.300 155 P CA -0.729 62.373 63.100 0.004 0.000 0.910 155 P CB 1.293 32.977 31.700 -0.026 0.000 1.256 156 V N 0.112 119.977 119.914 -0.082 0.000 2.630 156 V HA 0.443 4.563 4.120 -0.000 0.000 0.305 156 V C 0.038 176.061 176.094 -0.117 0.000 1.046 156 V CA -0.159 62.024 62.300 -0.195 0.000 0.934 156 V CB 1.889 33.370 31.823 -0.569 0.000 1.003 156 V HN 0.582 nan 8.190 nan 0.000 0.451 157 T N 3.922 118.413 114.554 -0.104 0.000 2.797 157 T HA 0.605 4.955 4.350 -0.000 0.000 0.279 157 T C -0.796 173.839 174.700 -0.108 0.000 0.991 157 T CA -0.252 61.800 62.100 -0.080 0.000 0.979 157 T CB 1.323 70.154 68.868 -0.062 0.000 0.943 157 T HN 0.374 nan 8.240 nan 0.000 0.444 158 V N 4.052 123.909 119.914 -0.095 0.000 2.443 158 V HA 0.533 4.653 4.120 -0.000 0.000 0.293 158 V C 0.098 176.118 176.094 -0.124 0.000 1.021 158 V CA -0.878 61.325 62.300 -0.162 0.000 0.848 158 V CB 1.674 33.390 31.823 -0.178 0.000 0.998 158 V HN 1.046 nan 8.190 nan 0.000 0.424 159 S N 2.775 118.376 115.700 -0.166 0.000 2.718 159 S HA 0.797 5.267 4.470 -0.000 0.000 0.300 159 S C -1.333 173.130 174.600 -0.230 0.000 1.117 159 S CA -0.795 57.360 58.200 -0.076 0.000 1.002 159 S CB 1.601 64.788 63.200 -0.021 0.000 1.092 159 S HN 0.540 nan 8.310 nan 0.000 0.542 160 W N 0.496 121.821 121.300 0.042 0.000 2.656 160 W HA 0.536 5.196 4.660 -0.001 0.000 0.327 160 W C -0.192 176.346 176.519 0.032 0.000 1.041 160 W CA -0.403 56.975 57.345 0.056 0.000 1.229 160 W CB 0.607 30.123 29.460 0.094 0.000 1.397 160 W HN 0.749 nan 8.180 nan 0.000 0.479 161 N N 1.921 120.767 118.700 0.243 0.000 2.738 161 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 161 N C -0.141 175.415 175.510 0.076 0.000 1.047 161 N CA 1.526 54.654 53.050 0.130 0.000 0.707 161 N CB -1.729 36.823 38.487 0.108 0.000 0.937 161 N HN 0.551 nan 8.380 nan 0.000 0.545 162 S N -1.969 113.761 115.700 0.050 0.000 3.405 162 S HA -0.129 4.340 4.470 -0.000 0.000 0.373 162 S C 1.267 175.892 174.600 0.042 0.000 0.939 162 S CA 1.381 59.597 58.200 0.026 0.000 1.295 162 S CB -1.730 61.477 63.200 0.012 0.000 0.919 162 S HN 1.514 nan 8.310 nan 0.000 0.535 163 G N -0.137 108.704 108.800 0.068 0.000 2.422 163 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.301 163 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.301 163 G C 0.785 175.725 174.900 0.067 0.000 0.981 163 G CA 0.708 45.855 45.100 0.078 0.000 0.994 163 G HN 1.654 nan 8.290 nan 0.000 0.514 164 A N -0.859 122.003 122.820 0.071 0.000 1.973 164 A HA 0.513 4.833 4.320 -0.000 0.000 0.210 164 A C 1.330 178.946 177.584 0.053 0.000 1.200 164 A CA 0.335 52.400 52.037 0.047 0.000 0.707 164 A CB 0.283 19.300 19.000 0.028 0.000 0.862 164 A HN 0.711 nan 8.150 nan 0.000 0.461 165 L N 1.492 122.764 121.223 0.082 0.000 2.385 165 L HA 0.181 4.520 4.340 -0.000 0.000 0.281 165 L C 0.546 177.479 176.870 0.105 0.000 1.106 165 L CA 0.348 55.238 54.840 0.084 0.000 0.856 165 L CB 1.099 43.225 42.059 0.112 0.000 1.186 165 L HN 0.301 nan 8.230 nan 0.000 0.453 166 T N 1.089 115.682 114.554 0.064 0.000 3.019 166 T HA -0.002 4.348 4.350 -0.000 0.000 0.247 166 T C 0.779 175.501 174.700 0.037 0.000 0.992 166 T CA 0.054 62.191 62.100 0.061 0.000 1.036 166 T CB 0.410 69.304 68.868 0.043 0.000 1.063 166 T HN 0.496 nan 8.240 nan 0.000 0.476 167 S N 0.853 116.566 115.700 0.022 0.000 2.505 167 S HA 0.440 4.910 4.470 -0.000 0.000 0.276 167 S C 1.199 175.798 174.600 -0.001 0.000 1.274 167 S CA 0.388 58.594 58.200 0.009 0.000 1.053 167 S CB 0.010 63.215 63.200 0.009 0.000 0.919 167 S HN 0.741 nan 8.310 nan 0.000 0.490 168 G N 3.457 112.257 108.800 -0.001 0.000 2.356 168 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.296 168 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.296 168 G C -0.053 174.842 174.900 -0.009 0.000 1.022 168 G CA 0.336 45.436 45.100 0.001 0.000 0.961 168 G HN 0.846 nan 8.290 nan 0.000 0.510 169 V N 1.046 120.966 119.914 0.011 0.000 2.481 169 V HA 0.594 4.713 4.120 -0.000 0.000 0.286 169 V C 0.207 176.381 176.094 0.134 0.000 1.042 169 V CA -0.840 61.489 62.300 0.048 0.000 0.928 169 V CB 1.841 33.733 31.823 0.115 0.000 0.986 169 V HN 0.504 nan 8.190 nan 0.000 0.462 170 H N 2.548 121.680 119.070 0.105 0.000 3.092 170 H HA 0.396 4.952 4.556 -0.000 0.000 0.308 170 H C -0.540 174.903 175.328 0.191 0.000 1.047 170 H CA -0.438 55.650 56.048 0.066 0.000 1.466 170 H CB 1.334 31.100 29.762 0.006 0.000 1.597 170 H HN 0.628 nan 8.280 nan 0.000 0.512 171 T N 5.815 120.625 114.554 0.427 0.000 2.817 171 T HA 0.223 4.572 4.350 -0.000 0.000 0.293 171 T C 0.126 175.071 174.700 0.408 0.000 0.964 171 T CA -0.064 62.282 62.100 0.409 0.000 1.085 171 T CB 0.067 69.087 68.868 0.252 0.000 0.921 171 T HN 0.234 nan 8.240 nan 0.000 0.502 172 F N 3.870 123.955 119.950 0.225 0.000 2.385 172 F HA 0.389 4.916 4.527 -0.000 0.000 0.336 172 F C -1.671 174.227 175.800 0.164 0.000 1.100 172 F CA -2.281 55.820 58.000 0.168 0.000 1.116 172 F CB 0.616 39.630 39.000 0.023 0.000 1.166 172 F HN 0.369 nan 8.300 nan 0.000 0.511 173 P HA 0.080 nan 4.420 nan 0.000 0.265 173 P C -0.898 176.558 177.300 0.260 0.000 1.187 173 P CA 0.000 63.231 63.100 0.219 0.000 0.766 173 P CB 0.412 32.217 31.700 0.176 0.000 0.820 174 A N 2.909 125.873 122.820 0.240 0.000 2.313 174 A HA 0.442 4.761 4.320 -0.000 0.000 0.261 174 A C -0.154 177.586 177.584 0.261 0.000 1.090 174 A CA -0.306 51.898 52.037 0.278 0.000 0.807 174 A CB 0.423 19.613 19.000 0.318 0.000 1.055 174 A HN 0.444 nan 8.150 nan 0.000 0.492 175 V N 0.827 120.885 119.914 0.239 0.000 2.769 175 V HA 0.661 4.780 4.120 -0.000 0.000 0.312 175 V C -1.137 175.012 176.094 0.091 0.000 1.058 175 V CA -0.759 61.633 62.300 0.154 0.000 0.952 175 V CB 1.656 33.532 31.823 0.087 0.000 1.019 175 V HN 0.880 nan 8.190 nan 0.000 0.445 176 L N 6.226 127.428 121.223 -0.036 0.000 2.324 176 L HA 0.499 4.839 4.340 -0.000 0.000 0.274 176 L C 0.215 176.981 176.870 -0.172 0.000 1.012 176 L CA 0.109 54.777 54.840 -0.288 0.000 0.859 176 L CB 1.360 43.228 42.059 -0.319 0.000 1.224 176 L HN 0.825 nan 8.230 nan 0.000 0.429 177 Q N 1.629 121.328 119.800 -0.169 0.000 2.396 177 Q HA 0.265 4.605 4.340 -0.000 0.000 0.221 177 Q C 1.026 176.953 176.000 -0.121 0.000 1.025 177 Q CA 0.136 55.875 55.803 -0.106 0.000 0.946 177 Q CB 0.361 29.053 28.738 -0.077 0.000 1.224 177 Q HN 0.700 nan 8.270 nan 0.000 0.539 178 S N -0.266 115.384 115.700 -0.084 0.000 2.474 178 S HA -0.169 4.300 4.470 -0.000 0.000 0.235 178 S C 1.832 176.375 174.600 -0.096 0.000 0.997 178 S CA 0.995 59.146 58.200 -0.081 0.000 0.949 178 S CB -0.524 62.642 63.200 -0.055 0.000 0.766 178 S HN 0.695 nan 8.310 nan 0.000 0.517 179 S N 1.156 116.796 115.700 -0.099 0.000 2.465 179 S HA 0.192 4.662 4.470 -0.000 0.000 0.241 179 S C 1.788 176.294 174.600 -0.157 0.000 1.000 179 S CA 0.796 58.932 58.200 -0.106 0.000 0.964 179 S CB -1.255 61.895 63.200 -0.083 0.000 0.763 179 S HN 1.586 nan 8.310 nan 0.000 0.512 180 G N 0.147 108.832 108.800 -0.192 0.000 2.143 180 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.249 180 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.249 180 G C -0.184 174.536 174.900 -0.300 0.000 0.981 180 G CA 0.382 45.326 45.100 -0.261 0.000 0.665 180 G HN 0.569 nan 8.290 nan 0.000 0.528 181 L N -1.032 120.043 121.223 -0.248 0.000 2.319 181 L HA 0.800 5.140 4.340 -0.000 0.000 0.267 181 L C 0.074 176.748 176.870 -0.327 0.000 1.011 181 L CA -1.690 53.038 54.840 -0.185 0.000 0.818 181 L CB 1.230 43.249 42.059 -0.066 0.000 1.316 181 L HN 0.075 nan 8.230 nan 0.000 0.432 182 Y N -0.686 119.414 120.300 -0.333 0.000 2.420 182 Y HA 0.590 5.140 4.550 -0.000 0.000 0.334 182 Y C 0.105 175.804 175.900 -0.336 0.000 1.094 182 Y CA -0.574 57.240 58.100 -0.476 0.000 1.126 182 Y CB 2.012 39.908 38.460 -0.941 0.000 1.217 182 Y HN 0.427 nan 8.280 nan 0.000 0.462 183 S N 3.198 118.977 115.700 0.133 0.000 2.513 183 S HA 0.776 5.245 4.470 -0.000 0.000 0.299 183 S C -1.086 173.716 174.600 0.336 0.000 1.087 183 S CA -0.778 57.588 58.200 0.276 0.000 1.012 183 S CB 1.444 64.744 63.200 0.167 0.000 1.044 183 S HN 0.544 nan 8.310 nan 0.000 0.485 184 L N -0.555 120.886 121.223 0.362 0.000 2.170 184 L HA 1.031 5.370 4.340 -0.000 0.000 0.247 184 L C -0.833 176.148 176.870 0.184 0.000 1.078 184 L CA -0.749 54.249 54.840 0.263 0.000 0.936 184 L CB 1.104 43.331 42.059 0.280 0.000 1.528 184 L HN 0.575 nan 8.230 nan 0.000 0.455 185 S N -0.895 114.916 115.700 0.184 0.000 2.562 185 S HA 0.577 5.047 4.470 -0.000 0.000 0.274 185 S C -1.022 173.739 174.600 0.268 0.000 1.160 185 S CA -0.574 57.722 58.200 0.161 0.000 0.933 185 S CB 1.135 64.375 63.200 0.066 0.000 1.100 185 S HN 0.883 nan 8.310 nan 0.000 0.468 186 S N 1.620 117.501 115.700 0.302 0.000 2.508 186 S HA 0.764 5.234 4.470 -0.000 0.000 0.284 186 S C -0.401 174.527 174.600 0.548 0.000 1.192 186 S CA -0.529 57.949 58.200 0.463 0.000 1.070 186 S CB 1.064 64.535 63.200 0.451 0.000 1.004 186 S HN 1.136 nan 8.310 nan 0.000 0.493 187 V N 5.135 125.328 119.914 0.465 0.000 2.735 187 V HA 0.843 4.963 4.120 -0.000 0.000 0.310 187 V C -0.982 175.122 176.094 0.016 0.000 1.061 187 V CA -0.537 61.903 62.300 0.233 0.000 0.913 187 V CB 1.888 33.792 31.823 0.136 0.000 1.005 187 V HN 0.747 nan 8.190 nan 0.000 0.428 188 V N 5.548 125.284 119.914 -0.296 0.000 2.555 188 V HA 0.813 4.933 4.120 -0.000 0.000 0.302 188 V C -0.072 175.875 176.094 -0.244 0.000 1.038 188 V CA 0.426 62.501 62.300 -0.374 0.000 0.887 188 V CB 2.280 33.650 31.823 -0.755 0.000 0.991 188 V HN 1.236 nan 8.190 nan 0.000 0.434 189 T N 5.689 120.162 114.554 -0.134 0.000 2.791 189 T HA 0.712 5.062 4.350 -0.000 0.000 0.288 189 T C -0.785 173.863 174.700 -0.086 0.000 0.999 189 T CA -0.106 61.933 62.100 -0.102 0.000 0.952 189 T CB 1.026 69.872 68.868 -0.037 0.000 0.938 189 T HN 1.286 nan 8.240 nan 0.000 0.444 190 V N 1.910 121.760 119.914 -0.106 0.000 3.074 190 V HA 0.890 5.010 4.120 -0.000 0.000 0.314 190 V C -2.877 173.196 176.094 -0.036 0.000 1.117 190 V CA -3.144 59.124 62.300 -0.053 0.000 1.014 190 V CB 1.745 33.544 31.823 -0.041 0.000 1.057 190 V HN 0.693 nan 8.190 nan 0.000 0.438 191 P HA 0.146 nan 4.420 nan 0.000 0.265 191 P C 0.853 178.152 177.300 -0.002 0.000 1.193 191 P CA 0.380 63.481 63.100 0.002 0.000 0.765 191 P CB 0.955 32.665 31.700 0.016 0.000 0.823 192 S N 2.187 117.881 115.700 -0.010 0.000 2.387 192 S HA -0.190 4.280 4.470 -0.000 0.000 0.230 192 S C 1.835 176.438 174.600 0.005 0.000 1.035 192 S CA 1.933 60.127 58.200 -0.011 0.000 1.014 192 S CB -0.912 62.281 63.200 -0.011 0.000 0.836 192 S HN 0.733 nan 8.310 nan 0.000 0.466 193 S N 1.495 117.202 115.700 0.013 0.000 2.555 193 S HA 0.025 4.495 4.470 -0.000 0.000 0.230 193 S C 1.517 176.138 174.600 0.034 0.000 0.978 193 S CA 0.779 58.990 58.200 0.019 0.000 0.934 193 S CB -0.344 62.866 63.200 0.015 0.000 0.766 193 S HN 0.578 nan 8.310 nan 0.000 0.533 194 S N -0.003 115.728 115.700 0.051 0.000 2.539 194 S HA 0.301 4.771 4.470 -0.000 0.000 0.221 194 S C 1.342 176.032 174.600 0.149 0.000 0.987 194 S CA -0.394 57.859 58.200 0.089 0.000 0.929 194 S CB -0.286 62.974 63.200 0.100 0.000 0.832 194 S HN 0.274 nan 8.310 nan 0.000 0.492 195 L N 2.401 123.679 121.223 0.091 0.000 2.127 195 L HA 0.162 4.502 4.340 -0.000 0.000 0.211 195 L C 2.289 179.219 176.870 0.100 0.000 1.089 195 L CA 1.880 56.770 54.840 0.082 0.000 0.757 195 L CB -1.366 40.697 42.059 0.006 0.000 0.899 195 L HN 0.606 nan 8.230 nan 0.000 0.434 196 G N -3.071 105.772 108.800 0.071 0.000 3.088 196 G HA2 0.059 4.019 3.960 -0.000 0.000 0.217 196 G HA3 0.059 4.019 3.960 -0.000 0.000 0.217 196 G C 1.285 176.218 174.900 0.054 0.000 1.159 196 G CA 0.826 45.960 45.100 0.057 0.000 0.760 196 G HN 0.452 nan 8.290 nan 0.000 0.550 197 T N -3.904 110.689 114.554 0.065 0.000 3.028 197 T HA 0.240 4.590 4.350 -0.000 0.000 0.250 197 T C 0.835 175.550 174.700 0.024 0.000 0.979 197 T CA -0.128 61.996 62.100 0.040 0.000 1.004 197 T CB 0.395 69.280 68.868 0.028 0.000 1.120 197 T HN 0.015 nan 8.240 nan 0.000 0.482 198 Q N 1.898 121.723 119.800 0.041 0.000 2.193 198 Q HA 0.516 4.856 4.340 -0.000 0.000 0.246 198 Q C -0.428 175.491 176.000 -0.135 0.000 0.959 198 Q CA -0.158 55.579 55.803 -0.110 0.000 0.904 198 Q CB 1.643 30.213 28.738 -0.281 0.000 1.238 198 Q HN 0.428 nan 8.270 nan 0.000 0.469 199 T N -0.070 114.309 114.554 -0.291 0.000 2.797 199 T HA 0.586 4.936 4.350 -0.000 0.000 0.279 199 T C -1.360 173.151 174.700 -0.315 0.000 0.991 199 T CA -0.403 61.611 62.100 -0.144 0.000 0.979 199 T CB 0.205 69.040 68.868 -0.056 0.000 0.943 199 T HN 0.360 nan 8.240 nan 0.000 0.444 200 Y N 4.542 124.897 120.300 0.092 0.000 2.338 200 Y HA 0.582 5.132 4.550 -0.000 0.000 0.328 200 Y C -0.013 176.045 175.900 0.264 0.000 0.965 200 Y CA -1.066 57.134 58.100 0.167 0.000 1.208 200 Y CB 1.141 39.661 38.460 0.100 0.000 1.132 200 Y HN 0.550 nan 8.280 nan 0.000 0.469 201 I N 3.753 124.563 120.570 0.399 0.000 2.433 201 I HA 0.482 4.651 4.170 -0.000 0.000 0.292 201 I C -0.391 175.856 176.117 0.216 0.000 1.001 201 I CA -0.949 60.509 61.300 0.265 0.000 1.119 201 I CB 1.382 39.452 38.000 0.118 0.000 1.289 201 I HN 0.619 nan 8.210 nan 0.000 0.438 202 c N 2.984 121.490 118.600 -0.157 0.000 2.329 202 c HA 0.620 5.190 4.570 -0.000 0.000 0.329 202 c C -0.401 173.440 174.090 -0.416 0.000 1.275 202 c CA -0.762 55.120 56.329 -0.745 0.000 1.726 202 c CB -0.115 41.369 42.510 -1.711 0.000 2.291 202 c HN 0.867 nan 8.230 nan 0.000 0.514 203 N N 2.503 120.977 118.700 -0.377 0.000 2.501 203 N HA 0.520 5.259 4.740 -0.000 0.000 0.245 203 N C -1.005 174.369 175.510 -0.228 0.000 0.974 203 N CA -0.475 52.442 53.050 -0.221 0.000 0.941 203 N CB 1.739 40.144 38.487 -0.137 0.000 1.122 203 N HN 0.624 nan 8.380 nan 0.000 0.507 204 V N 2.537 122.332 119.914 -0.198 0.000 2.370 204 V HA 0.309 4.429 4.120 -0.000 0.000 0.279 204 V C -0.200 175.817 176.094 -0.128 0.000 1.029 204 V CA -0.623 61.567 62.300 -0.184 0.000 0.870 204 V CB 1.014 32.717 31.823 -0.199 0.000 0.984 204 V HN 0.720 nan 8.190 nan 0.000 0.451 205 N N 2.925 121.558 118.700 -0.112 0.000 2.314 205 N HA 0.362 5.101 4.740 -0.000 0.000 0.294 205 N C -1.159 174.335 175.510 -0.026 0.000 1.029 205 N CA -0.409 52.601 53.050 -0.067 0.000 0.845 205 N CB 1.565 40.012 38.487 -0.067 0.000 1.321 205 N HN 0.835 nan 8.380 nan 0.000 0.481 206 H N 2.932 121.926 119.070 -0.127 0.000 2.488 206 H HA 0.140 4.696 4.556 -0.000 0.000 0.237 206 H C 0.231 175.515 175.328 -0.072 0.000 1.395 206 H CA -0.298 55.678 56.048 -0.120 0.000 1.491 206 H CB 0.750 30.434 29.762 -0.131 0.000 1.567 206 H HN 0.462 nan 8.280 nan 0.000 0.508 207 K N 1.916 122.187 120.400 -0.216 0.000 2.089 207 K HA -0.112 4.207 4.320 -0.000 0.000 0.210 207 K C -0.822 175.632 176.600 -0.243 0.000 1.048 207 K CA 1.964 58.139 56.287 -0.186 0.000 0.926 207 K CB -0.514 31.903 32.500 -0.139 0.000 0.714 207 K HN 0.502 nan 8.250 nan 0.000 0.448 208 P HA -0.046 nan 4.420 nan 0.000 0.234 208 P C 0.041 177.211 177.300 -0.218 0.000 1.167 208 P CA 1.213 64.125 63.100 -0.313 0.000 0.763 208 P CB 0.316 31.805 31.700 -0.351 0.000 0.835 209 S N -2.360 113.220 115.700 -0.200 0.000 2.819 209 S HA 0.191 4.661 4.470 -0.000 0.000 0.249 209 S C 0.478 175.097 174.600 0.032 0.000 1.030 209 S CA -0.430 57.789 58.200 0.032 0.000 1.052 209 S CB -0.804 62.540 63.200 0.241 0.000 1.017 209 S HN -0.150 nan 8.310 nan 0.000 0.576 210 N N 1.334 120.021 118.700 -0.022 0.000 2.735 210 N HA -0.119 4.620 4.740 -0.000 0.000 0.248 210 N C -1.010 174.503 175.510 0.005 0.000 1.083 210 N CA 1.408 54.449 53.050 -0.015 0.000 0.703 210 N CB -1.903 36.576 38.487 -0.013 0.000 1.005 210 N HN 0.581 nan 8.380 nan 0.000 0.550 211 T N 0.274 114.847 114.554 0.032 0.000 3.145 211 T HA 0.216 4.566 4.350 -0.000 0.000 0.362 211 T C 0.448 175.145 174.700 -0.004 0.000 1.340 211 T CA -0.452 61.666 62.100 0.031 0.000 1.069 211 T CB 0.907 69.825 68.868 0.084 0.000 1.129 211 T HN 0.104 nan 8.240 nan 0.000 0.585 212 K N 2.540 122.924 120.400 -0.026 0.000 2.213 212 K HA 0.658 4.978 4.320 -0.000 0.000 0.270 212 K C -1.206 175.360 176.600 -0.056 0.000 1.002 212 K CA -0.561 55.699 56.287 -0.045 0.000 0.868 212 K CB 0.923 33.400 32.500 -0.039 0.000 1.093 212 K HN 0.247 nan 8.250 nan 0.000 0.454 213 V N 3.905 123.772 119.914 -0.078 0.000 2.777 213 V HA 0.206 4.326 4.120 -0.000 0.000 0.306 213 V C -1.538 174.497 176.094 -0.099 0.000 1.112 213 V CA -1.019 61.229 62.300 -0.086 0.000 0.917 213 V CB 2.240 33.999 31.823 -0.105 0.000 1.018 213 V HN 0.820 nan 8.190 nan 0.000 0.426 214 D N 3.903 124.257 120.400 -0.077 0.000 2.349 214 D HA 0.432 5.071 4.640 -0.000 0.000 0.232 214 D C -0.448 175.818 176.300 -0.056 0.000 1.071 214 D CA -0.556 53.401 54.000 -0.072 0.000 0.832 214 D CB 2.334 43.109 40.800 -0.042 0.000 1.086 214 D HN 0.283 nan 8.370 nan 0.000 0.504 215 K N 1.699 122.058 120.400 -0.068 0.000 2.274 215 K HA 0.265 4.584 4.320 -0.000 0.000 0.262 215 K C -0.537 176.090 176.600 0.045 0.000 0.961 215 K CA -0.603 55.669 56.287 -0.024 0.000 0.833 215 K CB 1.173 33.644 32.500 -0.048 0.000 1.102 215 K HN 0.025 nan 8.250 nan 0.000 0.436 216 K N 2.757 123.200 120.400 0.072 0.000 2.312 216 K HA 0.266 4.586 4.320 -0.000 0.000 0.287 216 K C -0.947 175.746 176.600 0.155 0.000 1.062 216 K CA -0.568 55.792 56.287 0.122 0.000 0.934 216 K CB 0.900 33.455 32.500 0.092 0.000 1.027 216 K HN 0.325 nan 8.250 nan 0.000 0.478 217 V N 4.288 124.341 119.914 0.232 0.000 2.350 217 V HA 0.270 4.390 4.120 -0.000 0.000 0.276 217 V C -0.282 175.913 176.094 0.169 0.000 1.028 217 V CA -0.546 61.879 62.300 0.208 0.000 0.860 217 V CB 0.996 32.980 31.823 0.269 0.000 0.990 217 V HN 0.770 nan 8.190 nan 0.000 0.453 218 E N 4.802 125.071 120.200 0.115 0.000 2.292 218 E HA 0.453 4.803 4.350 -0.000 0.000 0.272 218 E C -2.723 173.913 176.600 0.060 0.000 0.881 218 E CA -2.065 54.392 56.400 0.095 0.000 0.754 218 E CB 2.527 32.279 29.700 0.086 0.000 1.201 218 E HN 0.465 nan 8.360 nan 0.000 0.425 219 P HA -0.094 nan 4.420 nan 0.000 0.261 219 P C -0.297 177.019 177.300 0.027 0.000 1.183 219 P CA 0.231 63.346 63.100 0.025 0.000 0.761 219 P CB 0.289 32.002 31.700 0.022 0.000 0.785 220 K N 0.000 120.412 120.400 0.021 0.000 2.780 220 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 220 K CA 0.000 56.299 56.287 0.020 0.000 0.838 220 K CB 0.000 32.508 32.500 0.014 0.000 1.064 220 K HN 0.000 nan 8.250 nan 0.000 0.543