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 3hrd_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKKRGKGVGS MWYGIGNTGL PNPAAAFVEI HGDGSANVMF GAADIGQGSG DATA SEQUENCE TAMAQIAAEE LGLDYEKIHV TWGDTMVTPD GGATSASRQT LITGNAVILA DATA SEQUENCE CRQAKETLAK TAAEKLDCAP EELSFRDNTV FITADPERSM TYGELMAAMK DATA SEQUENCE AAGRMAVGAG SYNPNTTGLA PENMSGIPFE VYSYATTIAE VEVDTETGEV DATA SEQUENCE DVLKVVSAHD VGTPINRSMV EGQIEGGVTM GQGFVLMEEI EVNTKNGAIK DATA SEQUENCE NPSMSKYIIP SNRDVPEIHS ILVESEGGPG PFGAKGVGEP ALIPMIPAVV DATA SEQUENCE AAIEDALGTR FTHTPIMPKD IVAAVKAQEK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 K N 3.629 124.036 120.400 0.010 0.000 2.436 2 K HA 0.290 4.610 4.320 -0.000 0.000 0.282 2 K C -0.784 175.824 176.600 0.013 0.000 1.044 2 K CA 0.357 56.651 56.287 0.012 0.000 1.028 2 K CB 0.545 33.051 32.500 0.009 0.000 0.919 2 K HN 0.659 nan 8.250 nan 0.000 0.474 3 K N 4.001 124.411 120.400 0.017 0.000 2.483 3 K HA 0.273 4.592 4.320 -0.000 0.000 0.256 3 K C -0.063 176.550 176.600 0.021 0.000 0.961 3 K CA -0.617 55.681 56.287 0.019 0.000 0.873 3 K CB 2.084 34.599 32.500 0.024 0.000 1.107 3 K HN 0.311 nan 8.250 nan 0.000 0.432 4 R N 0.706 121.217 120.500 0.017 0.000 2.641 4 R HA 0.315 4.655 4.340 -0.000 0.000 0.269 4 R C 0.327 176.639 176.300 0.021 0.000 1.074 4 R CA -0.117 55.993 56.100 0.017 0.000 1.133 4 R CB 0.878 31.185 30.300 0.012 0.000 1.029 4 R HN 0.749 nan 8.270 nan 0.000 0.488 5 G N 1.350 110.163 108.800 0.023 0.000 2.719 5 G HA2 0.406 4.366 3.960 -0.000 0.000 0.298 5 G HA3 0.406 4.366 3.960 -0.000 0.000 0.298 5 G C -1.349 173.565 174.900 0.022 0.000 1.411 5 G CA -0.717 44.399 45.100 0.027 0.000 0.991 5 G HN 0.357 nan 8.290 nan 0.000 0.509 6 K N 1.205 121.617 120.400 0.019 0.000 2.450 6 K HA 0.608 4.928 4.320 -0.000 0.000 0.257 6 K C 0.035 176.645 176.600 0.017 0.000 0.953 6 K CA -0.681 55.615 56.287 0.014 0.000 0.844 6 K CB 2.498 35.001 32.500 0.006 0.000 1.103 6 K HN 0.599 nan 8.250 nan 0.000 0.429 7 G N 0.904 109.715 108.800 0.019 0.000 2.537 7 G HA2 0.643 4.603 3.960 -0.000 0.000 0.323 7 G HA3 0.643 4.603 3.960 -0.000 0.000 0.323 7 G C -1.376 173.531 174.900 0.012 0.000 1.207 7 G CA -0.594 44.519 45.100 0.021 0.000 0.976 7 G HN 0.349 nan 8.290 nan 0.000 0.487 8 V N -0.781 119.139 119.914 0.010 0.000 2.962 8 V HA 0.973 5.093 4.120 -0.000 0.000 0.313 8 V C -0.249 175.847 176.094 0.003 0.000 1.099 8 V CA 0.103 62.404 62.300 0.002 0.000 0.971 8 V CB 2.136 33.957 31.823 -0.003 0.000 1.028 8 V HN 1.560 nan 8.190 nan 0.000 0.430 9 G N 3.280 112.078 108.800 -0.004 0.000 2.552 9 G HA2 0.550 4.509 3.960 -0.000 0.000 0.288 9 G HA3 0.550 4.509 3.960 -0.000 0.000 0.288 9 G C -1.025 173.870 174.900 -0.008 0.000 1.358 9 G CA -0.212 44.887 45.100 -0.002 0.000 1.305 9 G HN 0.874 nan 8.290 nan 0.000 0.602 10 S N 1.987 117.691 115.700 0.006 0.000 2.690 10 S HA 0.891 5.361 4.470 -0.000 0.000 0.291 10 S C -0.005 174.632 174.600 0.061 0.000 1.138 10 S CA -0.712 57.500 58.200 0.021 0.000 1.013 10 S CB 1.771 64.987 63.200 0.027 0.000 1.053 10 S HN 0.894 nan 8.310 nan 0.000 0.539 11 M N 1.904 121.568 119.600 0.106 0.000 2.682 11 M HA 0.481 4.961 4.480 -0.000 0.000 0.272 11 M C -2.499 173.961 176.300 0.266 0.000 1.232 11 M CA -0.621 54.787 55.300 0.181 0.000 0.849 11 M CB 2.126 34.782 32.600 0.092 0.000 1.695 11 M HN 0.930 nan 8.290 nan 0.000 0.481 12 W N 2.504 123.759 121.300 -0.076 0.000 3.032 12 W HA 0.732 5.392 4.660 -0.000 0.000 0.335 12 W C -2.954 173.516 176.519 -0.083 0.000 1.154 12 W CA -1.249 55.913 57.345 -0.305 0.000 1.204 12 W CB 0.163 29.336 29.460 -0.479 0.000 1.416 12 W HN 0.795 nan 8.180 nan 0.000 0.521 13 Y N 1.648 121.708 120.300 -0.401 0.000 2.396 13 Y HA 0.558 5.108 4.550 -0.000 0.000 0.332 13 Y C 0.236 175.780 175.900 -0.594 0.000 1.034 13 Y CA -0.742 57.058 58.100 -0.500 0.000 1.057 13 Y CB 1.914 40.185 38.460 -0.314 0.000 1.220 13 Y HN 0.822 nan 8.280 nan 0.000 0.440 14 G N 5.669 113.642 108.800 -1.378 0.000 2.406 14 G HA2 0.404 4.364 3.960 -0.000 0.000 0.251 14 G HA3 0.404 4.364 3.960 -0.000 0.000 0.251 14 G C -0.715 173.218 174.900 -1.612 0.000 1.271 14 G CA -0.452 43.388 45.100 -2.100 0.000 0.859 14 G HN 0.490 nan 8.290 nan 0.000 0.540 15 I N 2.182 122.175 120.570 -0.961 0.000 2.304 15 I HA 0.568 4.737 4.170 -0.000 0.000 0.291 15 I C 0.888 176.860 176.117 -0.242 0.000 1.018 15 I CA 0.332 61.365 61.300 -0.445 0.000 1.260 15 I CB -0.081 37.788 38.000 -0.217 0.000 1.390 15 I HN 0.944 nan 8.210 nan 0.000 0.475 16 G N 6.374 115.084 108.800 -0.149 0.000 2.570 16 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.686 16 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.686 16 G C -0.594 174.354 174.900 0.078 0.000 1.257 16 G CA -1.053 44.046 45.100 -0.001 0.000 0.846 16 G HN 0.521 nan 8.290 nan 0.000 0.627 17 N N 0.135 118.869 118.700 0.057 0.000 2.458 17 N HA 0.311 5.051 4.740 -0.000 0.000 0.258 17 N C 0.747 176.303 175.510 0.076 0.000 1.219 17 N CA 0.698 53.783 53.050 0.058 0.000 0.902 17 N CB 1.186 39.674 38.487 0.002 0.000 1.076 17 N HN 0.775 nan 8.380 nan 0.000 0.455 18 T N 1.124 115.731 114.554 0.089 0.000 2.765 18 T HA 0.189 4.539 4.350 -0.000 0.000 0.284 18 T C 1.133 175.632 174.700 -0.335 0.000 0.946 18 T CA 0.523 62.482 62.100 -0.234 0.000 1.185 18 T CB -0.757 68.078 68.868 -0.057 0.000 0.887 18 T HN 0.678 nan 8.240 nan 0.000 0.532 19 G N 4.584 113.074 108.800 -0.516 0.000 2.356 19 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.296 19 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.296 19 G C -0.123 174.665 174.900 -0.188 0.000 1.022 19 G CA 0.637 45.542 45.100 -0.324 0.000 0.961 19 G HN 0.802 nan 8.290 nan 0.000 0.510 20 L N -0.570 120.559 121.223 -0.157 0.000 2.465 20 L HA 0.530 4.870 4.340 -0.000 0.000 0.257 20 L C -2.232 174.583 176.870 -0.092 0.000 0.988 20 L CA -2.409 52.369 54.840 -0.103 0.000 0.827 20 L CB 2.947 44.960 42.059 -0.077 0.000 1.397 20 L HN -0.077 nan 8.230 nan 0.000 0.410 21 P HA 0.161 nan 4.420 nan 0.000 0.282 21 P C -1.575 175.686 177.300 -0.066 0.000 1.262 21 P CA -0.214 62.836 63.100 -0.083 0.000 0.773 21 P CB 0.469 32.123 31.700 -0.076 0.000 0.879 22 N N 3.733 122.392 118.700 -0.068 0.000 2.710 22 N HA 0.209 4.949 4.740 -0.000 0.000 0.244 22 N C -3.130 172.353 175.510 -0.046 0.000 1.321 22 N CA -1.618 51.406 53.050 -0.044 0.000 0.758 22 N CB 1.477 39.947 38.487 -0.027 0.000 1.284 22 N HN 0.173 nan 8.380 nan 0.000 0.530 23 P HA 0.618 nan 4.420 nan 0.000 0.284 23 P C -0.928 176.368 177.300 -0.007 0.000 1.292 23 P CA -0.296 62.778 63.100 -0.044 0.000 0.800 23 P CB 1.595 33.257 31.700 -0.063 0.000 1.188 24 A N -0.942 121.885 122.820 0.010 0.000 2.594 24 A HA 0.734 5.053 4.320 -0.000 0.000 0.295 24 A C -1.356 176.226 177.584 -0.003 0.000 1.071 24 A CA -0.461 51.584 52.037 0.014 0.000 0.685 24 A CB 1.303 20.320 19.000 0.029 0.000 1.285 24 A HN 0.633 nan 8.150 nan 0.000 0.405 25 A N -0.102 122.696 122.820 -0.036 0.000 2.430 25 A HA 1.076 5.396 4.320 -0.000 0.000 0.300 25 A C -0.213 177.288 177.584 -0.139 0.000 1.124 25 A CA -0.154 51.814 52.037 -0.115 0.000 0.766 25 A CB 1.552 20.435 19.000 -0.195 0.000 1.328 25 A HN 2.705 nan 8.150 nan 0.000 0.424 26 A N -0.271 122.399 122.820 -0.250 0.000 2.612 26 A HA 0.788 5.108 4.320 -0.000 0.000 0.293 26 A C -1.800 175.615 177.584 -0.282 0.000 1.075 26 A CA -0.418 51.523 52.037 -0.161 0.000 0.680 26 A CB 0.777 19.803 19.000 0.042 0.000 1.279 26 A HN 0.891 nan 8.150 nan 0.000 0.411 27 F N -0.255 119.776 119.950 0.136 0.000 2.577 27 F HA 0.815 5.342 4.527 0.000 0.000 0.318 27 F C 0.074 175.936 175.800 0.103 0.000 1.065 27 F CA -0.912 57.145 58.000 0.096 0.000 0.929 27 F CB 2.352 41.397 39.000 0.076 0.000 1.237 27 F HN 0.574 nan 8.300 nan 0.000 0.468 28 V N 1.530 121.619 119.914 0.291 0.000 2.969 28 V HA 0.604 4.724 4.120 -0.000 0.000 0.304 28 V C -1.774 174.375 176.094 0.092 0.000 1.192 28 V CA -0.285 62.114 62.300 0.166 0.000 0.962 28 V CB 2.128 34.027 31.823 0.127 0.000 1.045 28 V HN 0.877 nan 8.190 nan 0.000 0.428 29 E N 4.713 124.923 120.200 0.015 0.000 2.278 29 E HA 0.536 4.886 4.350 -0.000 0.000 0.272 29 E C -1.946 174.494 176.600 -0.266 0.000 0.890 29 E CA -0.725 55.636 56.400 -0.065 0.000 0.770 29 E CB 1.924 31.613 29.700 -0.018 0.000 1.212 29 E HN 0.609 nan 8.360 nan 0.000 0.415 30 I N 4.005 124.461 120.570 -0.190 0.000 2.353 30 I HA 0.261 4.431 4.170 -0.000 0.000 0.293 30 I C -0.005 175.989 176.117 -0.205 0.000 0.992 30 I CA -0.203 60.963 61.300 -0.223 0.000 1.268 30 I CB 1.028 39.021 38.000 -0.012 0.000 1.387 30 I HN 0.529 nan 8.210 nan 0.000 0.478 31 H N 2.723 121.817 119.070 0.041 0.000 2.499 31 H HA 0.373 4.929 4.556 -0.000 0.000 0.352 31 H C 1.291 176.646 175.328 0.046 0.000 1.237 31 H CA -0.306 55.762 56.048 0.032 0.000 1.343 31 H CB 0.792 30.561 29.762 0.012 0.000 1.578 31 H HN 0.758 nan 8.280 nan 0.000 0.577 32 G N 0.249 109.158 108.800 0.182 0.000 2.499 32 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.221 32 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.221 32 G C 0.743 175.708 174.900 0.109 0.000 1.109 32 G CA 1.173 46.344 45.100 0.118 0.000 0.749 32 G HN 0.838 nan 8.290 nan 0.000 0.568 33 D N -1.203 119.262 120.400 0.109 0.000 2.368 33 D HA 0.235 4.875 4.640 -0.000 0.000 0.218 33 D C 1.556 177.894 176.300 0.064 0.000 1.112 33 D CA 0.270 54.318 54.000 0.079 0.000 0.834 33 D CB -0.456 40.377 40.800 0.055 0.000 0.953 33 D HN 0.418 nan 8.370 nan 0.000 0.505 34 G N 0.454 109.294 108.800 0.066 0.000 2.159 34 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.256 34 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.256 34 G C 0.424 175.253 174.900 -0.118 0.000 0.977 34 G CA 0.543 45.604 45.100 -0.064 0.000 0.652 34 G HN 0.786 nan 8.290 nan 0.000 0.531 35 S N -0.659 115.046 115.700 0.007 0.000 2.713 35 S HA 0.971 5.441 4.470 -0.000 0.000 0.277 35 S C 0.158 174.747 174.600 -0.018 0.000 1.168 35 S CA 0.523 58.746 58.200 0.037 0.000 0.994 35 S CB 2.513 65.796 63.200 0.139 0.000 1.054 35 S HN 2.076 nan 8.310 nan 0.000 0.555 36 A N 0.510 123.319 122.820 -0.019 0.000 2.610 36 A HA 0.733 5.053 4.320 -0.000 0.000 0.291 36 A C -1.580 176.000 177.584 -0.008 0.000 1.086 36 A CA -0.987 50.913 52.037 -0.228 0.000 0.677 36 A CB 0.990 19.901 19.000 -0.148 0.000 1.278 36 A HN 0.705 nan 8.150 nan 0.000 0.414 37 N N -0.433 118.241 118.700 -0.043 0.000 2.314 37 N HA 0.692 5.432 4.740 -0.000 0.000 0.304 37 N C -1.322 174.269 175.510 0.136 0.000 1.073 37 N CA -0.274 52.868 53.050 0.153 0.000 0.822 37 N CB 1.980 40.595 38.487 0.214 0.000 1.280 37 N HN 0.454 nan 8.380 nan 0.000 0.489 38 V N 1.895 121.922 119.914 0.189 0.000 2.638 38 V HA 0.528 4.648 4.120 -0.000 0.000 0.306 38 V C -0.744 175.476 176.094 0.210 0.000 1.052 38 V CA -0.638 61.812 62.300 0.250 0.000 0.885 38 V CB 1.652 33.681 31.823 0.344 0.000 0.999 38 V HN 0.512 nan 8.190 nan 0.000 0.424 39 M N 6.438 126.180 119.600 0.237 0.000 2.197 39 M HA 0.766 5.246 4.480 -0.000 0.000 0.301 39 M C -1.005 175.388 176.300 0.155 0.000 0.987 39 M CA -0.193 55.158 55.300 0.084 0.000 0.921 39 M CB 1.489 34.209 32.600 0.201 0.000 1.569 39 M HN 0.619 nan 8.290 nan 0.000 0.431 40 F N -1.047 118.985 119.950 0.137 0.000 2.591 40 F HA 0.772 5.299 4.527 -0.000 0.000 0.309 40 F C 0.757 176.634 175.800 0.128 0.000 1.098 40 F CA -1.260 56.787 58.000 0.078 0.000 0.937 40 F CB 0.858 39.890 39.000 0.053 0.000 1.250 40 F HN 0.547 nan 8.300 nan 0.000 0.447 41 G N 0.803 109.725 108.800 0.204 0.000 2.422 41 G HA2 0.143 4.103 3.960 -0.000 0.000 0.218 41 G HA3 0.143 4.103 3.960 -0.000 0.000 0.218 41 G C 0.733 175.765 174.900 0.219 0.000 1.140 41 G CA 0.291 45.487 45.100 0.161 0.000 0.775 41 G HN 1.082 nan 8.290 nan 0.000 0.545 42 A N 0.550 123.537 122.820 0.278 0.000 2.592 42 A HA 0.430 4.749 4.320 -0.000 0.000 0.250 42 A C 0.915 178.571 177.584 0.119 0.000 1.017 42 A CA 0.533 52.685 52.037 0.191 0.000 0.794 42 A CB -0.242 18.856 19.000 0.164 0.000 0.917 42 A HN 1.176 nan 8.150 nan 0.000 0.515 43 A N 3.131 125.980 122.820 0.049 0.000 2.363 43 A HA 0.482 4.802 4.320 -0.000 0.000 0.270 43 A C 0.197 177.658 177.584 -0.205 0.000 1.121 43 A CA -0.302 51.742 52.037 0.012 0.000 0.800 43 A CB 0.284 19.332 19.000 0.080 0.000 1.052 43 A HN 0.824 nan 8.150 nan 0.000 0.493 44 D N 2.611 122.766 120.400 -0.408 0.000 2.373 44 D HA 0.336 4.976 4.640 -0.000 0.000 0.227 44 D C 0.472 176.720 176.300 -0.087 0.000 1.091 44 D CA -0.260 53.483 54.000 -0.428 0.000 0.840 44 D CB 0.764 41.001 40.800 -0.938 0.000 1.060 44 D HN 0.501 nan 8.370 nan 0.000 0.502 45 I N 0.894 121.427 120.570 -0.063 0.000 3.889 45 I HA 0.495 4.664 4.170 -0.000 0.000 0.332 45 I C 0.948 177.063 176.117 -0.004 0.000 1.493 45 I CA -0.388 60.912 61.300 -0.000 0.000 1.158 45 I CB 0.414 38.414 38.000 -0.000 0.000 1.117 45 I HN 0.502 nan 8.210 nan 0.000 0.411 46 G N 2.342 111.129 108.800 -0.020 0.000 2.380 46 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.197 46 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.197 46 G C 1.132 176.009 174.900 -0.039 0.000 1.001 46 G CA 0.276 45.368 45.100 -0.013 0.000 0.668 46 G HN 0.479 nan 8.290 nan 0.000 0.483 47 Q N 1.580 121.342 119.800 -0.065 0.000 2.224 47 Q HA 0.270 4.609 4.340 -0.000 0.000 0.203 47 Q C 1.676 177.623 176.000 -0.088 0.000 0.970 47 Q CA 2.148 57.906 55.803 -0.076 0.000 0.865 47 Q CB -0.465 28.223 28.738 -0.085 0.000 0.922 47 Q HN 2.039 nan 8.270 nan 0.000 0.445 48 G N 1.153 109.884 108.800 -0.116 0.000 2.173 48 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.174 48 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.174 48 G C 0.692 175.495 174.900 -0.161 0.000 1.025 48 G CA 0.712 45.740 45.100 -0.119 0.000 0.706 48 G HN 0.571 nan 8.290 nan 0.000 0.499 49 S N -0.929 114.629 115.700 -0.237 0.000 2.382 49 S HA 0.072 4.542 4.470 -0.000 0.000 0.228 49 S C 2.530 176.976 174.600 -0.256 0.000 1.027 49 S CA 1.739 59.790 58.200 -0.247 0.000 0.991 49 S CB -0.492 62.551 63.200 -0.262 0.000 0.823 49 S HN 1.549 nan 8.310 nan 0.000 0.469 50 G N 1.411 109.982 108.800 -0.381 0.000 2.418 50 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.217 50 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.217 50 G C 1.464 176.430 174.900 0.110 0.000 1.158 50 G CA 1.417 46.441 45.100 -0.127 0.000 0.771 50 G HN 0.551 nan 8.290 nan 0.000 0.545 51 T N 1.405 115.985 114.554 0.044 0.000 2.857 51 T HA 0.139 4.489 4.350 -0.000 0.000 0.266 51 T C 2.830 177.585 174.700 0.091 0.000 1.048 51 T CA 1.230 63.420 62.100 0.149 0.000 1.139 51 T CB -0.278 68.659 68.868 0.116 0.000 0.874 51 T HN 0.355 nan 8.240 nan 0.000 0.455 52 A N 2.099 124.903 122.820 -0.026 0.000 1.902 52 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 52 A C 2.263 179.806 177.584 -0.068 0.000 1.181 52 A CA 1.415 53.414 52.037 -0.063 0.000 0.623 52 A CB -0.570 18.366 19.000 -0.107 0.000 0.818 52 A HN 0.295 nan 8.150 nan 0.000 0.443 53 M N -0.300 119.212 119.600 -0.147 0.000 2.159 53 M HA -0.082 4.398 4.480 -0.000 0.000 0.263 53 M C 2.443 178.727 176.300 -0.025 0.000 1.063 53 M CA 1.435 56.594 55.300 -0.234 0.000 1.110 53 M CB -1.692 30.466 32.600 -0.737 0.000 1.374 53 M HN 0.488 nan 8.290 nan 0.000 0.411 54 A N -0.044 122.836 122.820 0.101 0.000 1.898 54 A HA -0.183 4.136 4.320 -0.000 0.000 0.216 54 A C 2.157 179.874 177.584 0.221 0.000 1.181 54 A CA 1.415 53.556 52.037 0.173 0.000 0.620 54 A CB -0.640 18.479 19.000 0.200 0.000 0.819 54 A HN 0.595 nan 8.150 nan 0.000 0.442 55 Q N -0.581 119.349 119.800 0.217 0.000 2.119 55 Q HA -0.065 4.275 4.340 -0.000 0.000 0.201 55 Q C 2.051 178.071 176.000 0.033 0.000 0.972 55 Q CA 1.352 57.218 55.803 0.105 0.000 0.847 55 Q CB -0.284 28.418 28.738 -0.060 0.000 0.903 55 Q HN 0.734 nan 8.270 nan 0.000 0.433 56 I N 0.655 121.254 120.570 0.048 0.000 2.179 56 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 56 I C 2.465 178.675 176.117 0.154 0.000 1.088 56 I CA 0.945 62.328 61.300 0.138 0.000 1.357 56 I CB -0.461 37.612 38.000 0.122 0.000 1.051 56 I HN 0.157 nan 8.210 nan 0.000 0.409 57 A N 0.879 123.755 122.820 0.092 0.000 1.908 57 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 57 A C 2.548 180.181 177.584 0.081 0.000 1.181 57 A CA 2.095 54.183 52.037 0.084 0.000 0.627 57 A CB -0.897 18.151 19.000 0.079 0.000 0.818 57 A HN 0.454 nan 8.150 nan 0.000 0.445 58 A N -0.533 122.331 122.820 0.074 0.000 1.902 58 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 58 A C 1.995 179.590 177.584 0.017 0.000 1.181 58 A CA 2.190 54.253 52.037 0.043 0.000 0.623 58 A CB -0.506 18.541 19.000 0.079 0.000 0.818 58 A HN 0.560 nan 8.150 nan 0.000 0.443 59 E N -0.173 120.030 120.200 0.005 0.000 2.031 59 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 59 E C 1.983 178.669 176.600 0.143 0.000 0.994 59 E CA 1.669 58.045 56.400 -0.039 0.000 0.800 59 E CB -0.249 29.300 29.700 -0.252 0.000 0.752 59 E HN 0.529 nan 8.360 nan 0.000 0.447 60 E N 0.014 120.379 120.200 0.274 0.000 2.085 60 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 60 E C 1.897 178.590 176.600 0.156 0.000 0.994 60 E CA 1.376 57.915 56.400 0.231 0.000 0.801 60 E CB -0.239 29.549 29.700 0.146 0.000 0.743 60 E HN 0.391 nan 8.360 nan 0.000 0.453 61 L N -1.621 119.681 121.223 0.131 0.000 2.375 61 L HA 0.211 4.550 4.340 -0.000 0.000 0.215 61 L C 1.378 178.369 176.870 0.201 0.000 1.108 61 L CA 0.409 55.340 54.840 0.152 0.000 0.830 61 L CB -0.094 42.018 42.059 0.089 0.000 0.959 61 L HN 0.407 nan 8.230 nan 0.000 0.457 62 G N 0.984 109.859 108.800 0.125 0.000 2.204 62 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.244 62 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.244 62 G C -0.213 174.710 174.900 0.038 0.000 1.062 62 G CA -0.122 45.058 45.100 0.134 0.000 0.798 62 G HN 0.185 nan 8.290 nan 0.000 0.496 63 L N -0.355 120.830 121.223 -0.064 0.000 2.303 63 L HA 0.524 4.864 4.340 -0.000 0.000 0.266 63 L C -0.143 176.688 176.870 -0.065 0.000 1.011 63 L CA -1.366 53.380 54.840 -0.158 0.000 0.818 63 L CB 1.197 43.106 42.059 -0.250 0.000 1.326 63 L HN -0.042 nan 8.230 nan 0.000 0.435 64 D N 0.426 120.793 120.400 -0.055 0.000 2.417 64 D HA -0.050 4.590 4.640 -0.000 0.000 0.250 64 D C 0.541 176.866 176.300 0.041 0.000 1.166 64 D CA 0.228 54.233 54.000 0.007 0.000 0.881 64 D CB 0.983 41.787 40.800 0.007 0.000 1.164 64 D HN 0.459 nan 8.370 nan 0.000 0.467 65 Y N 3.186 123.463 120.300 -0.039 0.000 2.193 65 Y HA -0.296 4.253 4.550 -0.000 0.000 0.285 65 Y C 1.500 177.401 175.900 0.002 0.000 1.166 65 Y CA 1.872 59.959 58.100 -0.021 0.000 1.181 65 Y CB 0.191 38.633 38.460 -0.030 0.000 0.976 65 Y HN 0.314 nan 8.280 nan 0.000 0.520 66 E N 0.393 120.571 120.200 -0.037 0.000 2.338 66 E HA -0.104 4.245 4.350 -0.000 0.000 0.197 66 E C 1.613 178.150 176.600 -0.104 0.000 1.007 66 E CA 1.205 57.536 56.400 -0.114 0.000 0.849 66 E CB -0.135 29.580 29.700 0.024 0.000 0.774 66 E HN 0.492 nan 8.360 nan 0.000 0.506 67 K N 0.006 120.363 120.400 -0.072 0.000 2.404 67 K HA 0.114 4.434 4.320 -0.000 0.000 0.194 67 K C -0.014 176.571 176.600 -0.025 0.000 1.023 67 K CA 0.013 56.278 56.287 -0.037 0.000 1.094 67 K CB 0.600 33.078 32.500 -0.036 0.000 0.841 67 K HN 0.079 nan 8.250 nan 0.000 0.523 68 I N 1.562 122.085 120.570 -0.078 0.000 2.365 68 I HA 0.105 4.274 4.170 -0.000 0.000 0.291 68 I C 0.159 176.272 176.117 -0.007 0.000 1.004 68 I CA -0.353 60.926 61.300 -0.036 0.000 1.311 68 I CB 0.701 38.667 38.000 -0.057 0.000 1.401 68 I HN 0.099 nan 8.210 nan 0.000 0.491 69 H N 6.313 125.383 119.070 -0.000 0.000 2.538 69 H HA 0.675 5.231 4.556 -0.000 0.000 0.353 69 H C -1.436 173.929 175.328 0.061 0.000 1.109 69 H CA -0.518 55.537 56.048 0.011 0.000 1.192 69 H CB 2.369 32.140 29.762 0.015 0.000 1.555 69 H HN 0.399 nan 8.280 nan 0.000 0.518 70 V N 2.123 121.757 119.914 -0.467 0.000 2.914 70 V HA 0.692 4.811 4.120 -0.000 0.000 0.314 70 V C -0.519 175.365 176.094 -0.350 0.000 1.084 70 V CA -0.682 61.528 62.300 -0.151 0.000 0.963 70 V CB 1.836 33.795 31.823 0.227 0.000 1.025 70 V HN 0.801 nan 8.190 nan 0.000 0.432 71 T N 3.590 117.968 114.554 -0.293 0.000 2.916 71 T HA 0.779 5.129 4.350 -0.000 0.000 0.298 71 T C -1.126 173.289 174.700 -0.475 0.000 1.031 71 T CA -0.192 61.682 62.100 -0.375 0.000 0.993 71 T CB 1.478 70.246 68.868 -0.167 0.000 1.045 71 T HN 1.255 nan 8.240 nan 0.000 0.454 72 W N -0.400 120.652 121.300 -0.413 0.000 3.042 72 W HA 0.612 5.272 4.660 -0.000 0.000 0.342 72 W C 0.519 176.941 176.519 -0.162 0.000 1.240 72 W CA -0.978 56.115 57.345 -0.421 0.000 1.166 72 W CB 0.131 29.316 29.460 -0.458 0.000 1.469 72 W HN 1.011 nan 8.180 nan 0.000 0.579 73 G N 1.829 110.802 108.800 0.289 0.000 2.341 73 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.292 73 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.292 73 G C -0.462 174.475 174.900 0.061 0.000 1.021 73 G CA 0.712 45.942 45.100 0.217 0.000 0.905 73 G HN 0.823 nan 8.290 nan 0.000 0.508 74 D N -0.683 119.726 120.400 0.014 0.000 2.375 74 D HA 0.432 5.072 4.640 -0.000 0.000 0.259 74 D C 1.313 177.623 176.300 0.017 0.000 1.235 74 D CA 0.225 54.219 54.000 -0.010 0.000 0.924 74 D CB 0.684 41.449 40.800 -0.058 0.000 1.143 74 D HN -0.050 nan 8.370 nan 0.000 0.529 75 T N 2.713 117.284 114.554 0.029 0.000 2.760 75 T HA -0.242 4.108 4.350 -0.000 0.000 0.269 75 T C 1.809 176.533 174.700 0.040 0.000 1.047 75 T CA 1.693 63.816 62.100 0.038 0.000 1.139 75 T CB -0.181 68.707 68.868 0.032 0.000 0.855 75 T HN 0.535 nan 8.240 nan 0.000 0.471 76 M N 0.410 120.026 119.600 0.026 0.000 2.229 76 M HA -0.031 4.448 4.480 -0.000 0.000 0.264 76 M C 1.725 178.048 176.300 0.038 0.000 1.063 76 M CA 1.616 56.932 55.300 0.026 0.000 1.114 76 M CB 0.173 32.778 32.600 0.009 0.000 1.387 76 M HN 0.312 nan 8.290 nan 0.000 0.420 77 V N -4.146 115.794 119.914 0.044 0.000 3.411 77 V HA 0.280 4.399 4.120 -0.000 0.000 0.287 77 V C 0.475 176.647 176.094 0.130 0.000 1.543 77 V CA 0.111 62.450 62.300 0.065 0.000 1.028 77 V CB -0.458 31.381 31.823 0.027 0.000 0.840 77 V HN 0.392 nan 8.190 nan 0.000 0.435 78 T N 0.489 115.108 114.554 0.109 0.000 2.823 78 T HA 0.703 5.053 4.350 -0.000 0.000 0.279 78 T C -2.600 172.172 174.700 0.120 0.000 0.998 78 T CA -1.995 60.180 62.100 0.125 0.000 0.994 78 T CB 2.003 70.896 68.868 0.042 0.000 0.960 78 T HN 0.290 nan 8.240 nan 0.000 0.448 79 P HA 0.226 nan 4.420 nan 0.000 0.274 79 P C -0.480 176.824 177.300 0.006 0.000 1.237 79 P CA -0.332 62.761 63.100 -0.013 0.000 0.793 79 P CB 0.504 32.017 31.700 -0.312 0.000 0.977 80 D N 0.423 120.829 120.400 0.010 0.000 2.472 80 D HA 0.133 4.773 4.640 -0.000 0.000 0.248 80 D C 1.210 177.524 176.300 0.024 0.000 1.174 80 D CA 0.626 54.640 54.000 0.024 0.000 0.883 80 D CB -0.141 40.669 40.800 0.017 0.000 1.149 80 D HN 0.471 nan 8.370 nan 0.000 0.488 81 G N 2.574 111.406 108.800 0.053 0.000 3.575 81 G HA2 0.503 4.463 3.960 -0.000 0.000 0.273 81 G HA3 0.503 4.463 3.960 -0.000 0.000 0.273 81 G C 0.730 175.655 174.900 0.042 0.000 1.053 81 G CA 0.175 45.312 45.100 0.062 0.000 0.803 81 G HN 0.910 nan 8.290 nan 0.000 0.528 82 G N -0.363 108.455 108.800 0.030 0.000 2.877 82 G HA2 0.308 4.268 3.960 -0.000 0.000 0.279 82 G HA3 0.308 4.268 3.960 -0.000 0.000 0.279 82 G C 0.330 175.245 174.900 0.025 0.000 1.431 82 G CA -0.284 44.829 45.100 0.020 0.000 0.883 82 G HN 1.388 nan 8.290 nan 0.000 0.547 83 A N -0.611 122.220 122.820 0.018 0.000 2.371 83 A HA 0.692 5.012 4.320 -0.000 0.000 0.257 83 A C 0.909 178.500 177.584 0.012 0.000 1.089 83 A CA 0.879 52.927 52.037 0.018 0.000 0.794 83 A CB 0.459 19.468 19.000 0.015 0.000 1.029 83 A HN 1.549 nan 8.150 nan 0.000 0.488 84 T N 2.642 117.202 114.554 0.010 0.000 3.185 84 T HA 0.458 4.808 4.350 -0.000 0.000 0.287 84 T C 0.196 174.895 174.700 -0.002 0.000 1.051 84 T CA 0.644 62.741 62.100 -0.005 0.000 1.051 84 T CB -1.098 67.760 68.868 -0.016 0.000 1.034 84 T HN 1.058 nan 8.240 nan 0.000 0.685 85 S N 0.740 116.441 115.700 0.002 0.000 2.643 85 S HA 0.685 5.155 4.470 -0.000 0.000 0.270 85 S C 0.218 174.832 174.600 0.023 0.000 1.166 85 S CA -0.447 57.761 58.200 0.013 0.000 0.815 85 S CB 1.061 64.273 63.200 0.019 0.000 1.139 85 S HN 1.200 nan 8.310 nan 0.000 0.472 86 A N 0.567 123.420 122.820 0.055 0.000 2.832 86 A HA -0.031 4.289 4.320 -0.000 0.000 0.280 86 A C 0.889 178.515 177.584 0.070 0.000 1.464 86 A CA 0.977 53.060 52.037 0.077 0.000 0.804 86 A CB -2.842 16.161 19.000 0.005 0.000 1.020 86 A HN 2.280 nan 8.150 nan 0.000 0.563 87 S N -2.171 113.570 115.700 0.068 0.000 3.425 87 S HA -0.353 4.117 4.470 -0.000 0.000 0.377 87 S C 1.245 175.841 174.600 -0.005 0.000 0.989 87 S CA 1.831 60.047 58.200 0.027 0.000 1.183 87 S CB -1.263 61.977 63.200 0.066 0.000 0.908 87 S HN 1.417 nan 8.310 nan 0.000 0.472 88 R N -0.044 120.448 120.500 -0.012 0.000 2.206 88 R HA 0.137 4.476 4.340 -0.000 0.000 0.198 88 R C 1.771 178.057 176.300 -0.023 0.000 0.986 88 R CA 0.026 56.117 56.100 -0.016 0.000 1.029 88 R CB -0.235 30.061 30.300 -0.005 0.000 0.966 88 R HN 0.282 nan 8.270 nan 0.000 0.487 89 Q N 1.376 121.154 119.800 -0.037 0.000 2.062 89 Q HA -0.157 4.182 4.340 -0.000 0.000 0.209 89 Q C 2.000 177.946 176.000 -0.089 0.000 0.996 89 Q CA 2.633 58.399 55.803 -0.062 0.000 0.859 89 Q CB -0.861 27.828 28.738 -0.081 0.000 0.920 89 Q HN 0.407 nan 8.270 nan 0.000 0.415 90 T N 1.978 116.480 114.554 -0.088 0.000 2.759 90 T HA -0.149 4.201 4.350 -0.000 0.000 0.269 90 T C 1.907 176.557 174.700 -0.084 0.000 1.042 90 T CA 1.315 63.358 62.100 -0.094 0.000 1.140 90 T CB -0.332 68.493 68.868 -0.072 0.000 0.864 90 T HN 0.176 nan 8.240 nan 0.000 0.455 91 L N 0.925 122.113 121.223 -0.059 0.000 1.982 91 L HA 0.121 4.461 4.340 -0.000 0.000 0.206 91 L C 2.197 179.033 176.870 -0.057 0.000 1.078 91 L CA 1.592 56.399 54.840 -0.055 0.000 0.749 91 L CB -0.647 41.407 42.059 -0.008 0.000 0.894 91 L HN 0.216 nan 8.230 nan 0.000 0.436 92 I N -0.822 119.767 120.570 0.032 0.000 2.163 92 I HA -0.234 3.936 4.170 -0.000 0.000 0.240 92 I C 2.152 178.293 176.117 0.039 0.000 1.081 92 I CA 1.711 63.092 61.300 0.134 0.000 1.353 92 I CB -0.805 37.268 38.000 0.121 0.000 1.054 92 I HN 0.294 nan 8.210 nan 0.000 0.407 93 T N 0.445 114.977 114.554 -0.037 0.000 2.985 93 T HA -0.013 4.336 4.350 -0.000 0.000 0.266 93 T C 1.900 176.499 174.700 -0.169 0.000 1.076 93 T CA 1.098 63.143 62.100 -0.093 0.000 1.135 93 T CB -0.398 68.392 68.868 -0.130 0.000 0.890 93 T HN 0.566 nan 8.240 nan 0.000 0.480 94 G N 2.081 110.779 108.800 -0.169 0.000 2.418 94 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 94 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 94 G C 1.666 176.452 174.900 -0.191 0.000 1.158 94 G CA 0.556 45.549 45.100 -0.178 0.000 0.771 94 G HN 0.388 nan 8.290 nan 0.000 0.545 95 N N 1.134 119.686 118.700 -0.246 0.000 2.216 95 N HA -0.007 4.733 4.740 -0.000 0.000 0.183 95 N C 2.502 177.902 175.510 -0.183 0.000 1.017 95 N CA 1.079 53.924 53.050 -0.342 0.000 0.861 95 N CB -0.482 37.526 38.487 -0.798 0.000 0.986 95 N HN 0.294 nan 8.380 nan 0.000 0.428 96 A N 0.887 123.653 122.820 -0.090 0.000 1.908 96 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 96 A C 2.475 180.029 177.584 -0.050 0.000 1.181 96 A CA 1.497 53.515 52.037 -0.032 0.000 0.627 96 A CB -0.841 18.148 19.000 -0.018 0.000 0.818 96 A HN 0.099 nan 8.150 nan 0.000 0.445 97 V N 0.118 119.983 119.914 -0.081 0.000 2.295 97 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 97 V C 2.427 178.497 176.094 -0.039 0.000 1.049 97 V CA 2.060 64.328 62.300 -0.053 0.000 1.024 97 V CB -0.715 31.044 31.823 -0.107 0.000 0.648 97 V HN 0.576 nan 8.190 nan 0.000 0.447 98 I N -0.371 120.147 120.570 -0.087 0.000 2.208 98 I HA -0.277 3.892 4.170 -0.000 0.000 0.245 98 I C 2.322 178.400 176.117 -0.066 0.000 1.097 98 I CA 1.672 62.912 61.300 -0.100 0.000 1.363 98 I CB -0.287 37.584 38.000 -0.215 0.000 1.051 98 I HN 0.270 nan 8.210 nan 0.000 0.413 99 L N 0.249 121.434 121.223 -0.063 0.000 2.083 99 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 99 L C 2.786 179.663 176.870 0.011 0.000 1.083 99 L CA 1.185 56.011 54.840 -0.024 0.000 0.752 99 L CB -0.734 41.320 42.059 -0.008 0.000 0.899 99 L HN 0.240 nan 8.230 nan 0.000 0.433 100 A N -0.898 121.935 122.820 0.021 0.000 1.930 100 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 100 A C 2.389 180.012 177.584 0.065 0.000 1.175 100 A CA 1.546 53.620 52.037 0.061 0.000 0.627 100 A CB -0.962 18.085 19.000 0.079 0.000 0.815 100 A HN 0.510 nan 8.150 nan 0.000 0.443 101 C N -0.882 118.446 119.300 0.046 0.000 2.446 101 C HA -0.041 4.419 4.460 -0.000 0.000 0.277 101 C C 2.845 177.864 174.990 0.049 0.000 1.275 101 C CA 0.937 59.987 59.018 0.053 0.000 1.727 101 C CB -1.256 26.513 27.740 0.048 0.000 2.010 101 C HN 0.603 nan 8.230 nan 0.000 0.486 102 R N 0.622 121.139 120.500 0.029 0.000 2.091 102 R HA -0.213 4.126 4.340 -0.000 0.000 0.238 102 R C 2.325 178.646 176.300 0.035 0.000 1.136 102 R CA 1.713 57.828 56.100 0.025 0.000 0.959 102 R CB -0.528 29.774 30.300 0.003 0.000 0.856 102 R HN 0.668 nan 8.270 nan 0.000 0.437 103 Q N 0.668 120.492 119.800 0.041 0.000 2.084 103 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 103 Q C 2.041 178.072 176.000 0.051 0.000 0.978 103 Q CA 1.763 57.594 55.803 0.047 0.000 0.844 103 Q CB -0.113 28.661 28.738 0.059 0.000 0.898 103 Q HN 0.374 nan 8.270 nan 0.000 0.426 104 A N 0.958 123.813 122.820 0.059 0.000 1.933 104 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 104 A C 1.896 179.516 177.584 0.060 0.000 1.175 104 A CA 1.662 53.736 52.037 0.061 0.000 0.628 104 A CB -0.345 18.695 19.000 0.067 0.000 0.814 104 A HN 0.374 nan 8.150 nan 0.000 0.444 105 K N -0.224 120.212 120.400 0.060 0.000 2.365 105 K HA -0.070 4.250 4.320 -0.000 0.000 0.199 105 K C 1.667 178.290 176.600 0.038 0.000 1.045 105 K CA 1.006 57.327 56.287 0.057 0.000 0.962 105 K CB -0.068 32.468 32.500 0.060 0.000 0.759 105 K HN 0.624 nan 8.250 nan 0.000 0.469 106 E N -0.028 120.194 120.200 0.036 0.000 2.118 106 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 106 E C 1.978 178.593 176.600 0.024 0.000 0.992 106 E CA 1.899 58.316 56.400 0.028 0.000 0.804 106 E CB -0.047 29.671 29.700 0.029 0.000 0.741 106 E HN 0.456 nan 8.360 nan 0.000 0.458 107 T N -1.169 113.402 114.554 0.027 0.000 3.014 107 T HA 0.039 4.389 4.350 -0.000 0.000 0.263 107 T C 1.977 176.685 174.700 0.015 0.000 1.078 107 T CA 0.200 62.314 62.100 0.022 0.000 1.135 107 T CB -0.185 68.698 68.868 0.026 0.000 0.895 107 T HN 0.023 nan 8.240 nan 0.000 0.480 108 L N 0.973 122.205 121.223 0.015 0.000 2.056 108 L HA 0.103 4.443 4.340 -0.000 0.000 0.207 108 L C 3.344 180.200 176.870 -0.024 0.000 1.078 108 L CA 1.287 56.120 54.840 -0.012 0.000 0.749 108 L CB -0.782 41.270 42.059 -0.011 0.000 0.901 108 L HN 0.374 nan 8.230 nan 0.000 0.433 109 A N 0.217 123.035 122.820 -0.003 0.000 1.873 109 A HA -0.241 4.079 4.320 -0.000 0.000 0.215 109 A C 2.397 179.988 177.584 0.010 0.000 1.186 109 A CA 1.884 53.924 52.037 0.005 0.000 0.616 109 A CB -0.448 18.562 19.000 0.017 0.000 0.823 109 A HN 0.316 nan 8.150 nan 0.000 0.442 110 K N -0.819 119.588 120.400 0.012 0.000 2.063 110 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 110 K C 1.995 178.600 176.600 0.008 0.000 1.048 110 K CA 1.958 58.253 56.287 0.013 0.000 0.928 110 K CB -0.363 32.145 32.500 0.014 0.000 0.713 110 K HN 0.440 nan 8.250 nan 0.000 0.442 111 T N 0.663 115.219 114.554 0.002 0.000 2.708 111 T HA -0.104 4.245 4.350 -0.000 0.000 0.266 111 T C 1.873 176.567 174.700 -0.010 0.000 1.037 111 T CA 1.335 63.433 62.100 -0.004 0.000 1.146 111 T CB -0.298 68.566 68.868 -0.007 0.000 0.865 111 T HN 0.430 nan 8.240 nan 0.000 0.435 112 A N 1.571 124.380 122.820 -0.018 0.000 1.873 112 A HA 0.194 4.514 4.320 -0.000 0.000 0.215 112 A C 2.662 180.248 177.584 0.002 0.000 1.186 112 A CA 1.770 53.795 52.037 -0.019 0.000 0.616 112 A CB -1.197 17.785 19.000 -0.030 0.000 0.823 112 A HN 0.495 nan 8.150 nan 0.000 0.442 113 A N 0.092 122.923 122.820 0.019 0.000 2.024 113 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 113 A C 1.504 179.097 177.584 0.016 0.000 1.164 113 A CA 1.422 53.481 52.037 0.036 0.000 0.643 113 A CB -0.616 18.410 19.000 0.044 0.000 0.806 113 A HN 0.658 nan 8.150 nan 0.000 0.451 114 E N -0.111 120.092 120.200 0.006 0.000 2.381 114 E HA -0.033 4.317 4.350 -0.000 0.000 0.198 114 E C -0.274 176.319 176.600 -0.011 0.000 1.204 114 E CA 0.328 56.727 56.400 -0.001 0.000 0.998 114 E CB -0.190 29.509 29.700 -0.001 0.000 1.080 114 E HN 0.540 nan 8.360 nan 0.000 0.481 115 K N 0.707 121.096 120.400 -0.018 0.000 3.165 115 K HA 0.230 4.549 4.320 -0.000 0.000 0.206 115 K C -0.793 175.767 176.600 -0.066 0.000 1.123 115 K CA -0.224 56.039 56.287 -0.040 0.000 0.978 115 K CB 0.645 33.119 32.500 -0.042 0.000 0.749 115 K HN 0.054 nan 8.250 nan 0.000 0.454 116 L N 2.207 123.403 121.223 -0.045 0.000 2.805 116 L HA -0.282 4.057 4.340 -0.000 0.000 0.688 116 L C -0.900 175.951 176.870 -0.032 0.000 1.050 116 L CA 0.768 55.577 54.840 -0.052 0.000 1.362 116 L CB -1.544 40.458 42.059 -0.095 0.000 1.968 116 L HN 0.822 nan 8.230 nan 0.000 0.923 117 D N -0.004 120.425 120.400 0.048 0.000 3.038 117 D HA 0.298 4.937 4.640 -0.000 0.000 0.314 117 D C -0.280 176.086 176.300 0.110 0.000 1.315 117 D CA 0.046 54.136 54.000 0.150 0.000 0.716 117 D CB 0.137 41.161 40.800 0.373 0.000 1.280 117 D HN 0.149 nan 8.370 nan 0.000 0.451 118 C N -1.911 117.462 119.300 0.122 0.000 3.758 118 C HA 0.781 5.240 4.460 -0.000 0.000 0.127 118 C C 2.246 177.268 174.990 0.053 0.000 3.338 118 C CA 1.212 60.272 59.018 0.070 0.000 1.101 118 C CB -0.295 27.474 27.740 0.048 0.000 2.806 118 C HN 0.956 nan 8.230 nan 0.000 0.504 119 A N 1.902 124.740 122.820 0.030 0.000 1.892 119 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 119 A C -1.272 176.306 177.584 -0.010 0.000 1.188 119 A CA 2.208 54.251 52.037 0.010 0.000 0.631 119 A CB -2.229 16.772 19.000 0.001 0.000 0.822 119 A HN 0.738 nan 8.150 nan 0.000 0.447 120 P HA 0.300 nan 4.420 nan 0.000 0.281 120 P C -0.345 176.873 177.300 -0.136 0.000 1.286 120 P CA 0.510 63.529 63.100 -0.135 0.000 0.772 120 P CB 1.638 33.202 31.700 -0.226 0.000 0.862 121 E N 1.797 121.940 120.200 -0.096 0.000 2.714 121 E HA 0.016 4.366 4.350 -0.000 0.000 0.240 121 E C -0.797 175.807 176.600 0.008 0.000 1.102 121 E CA -0.086 56.318 56.400 0.007 0.000 1.758 121 E CB 0.092 29.837 29.700 0.074 0.000 2.849 121 E HN 0.246 nan 8.360 nan 0.000 1.071 122 E N 0.387 120.593 120.200 0.010 0.000 3.726 122 E HA -0.151 4.199 4.350 -0.000 0.000 0.165 122 E C -1.370 175.283 176.600 0.089 0.000 1.525 122 E CA 0.471 56.901 56.400 0.049 0.000 0.867 122 E CB -1.354 28.363 29.700 0.029 0.000 1.077 122 E HN 0.317 nan 8.360 nan 0.000 0.378 123 L N 1.778 123.057 121.223 0.094 0.000 2.423 123 L HA 0.302 4.641 4.340 -0.000 0.000 0.249 123 L C 0.247 177.238 176.870 0.203 0.000 1.276 123 L CA 0.126 55.030 54.840 0.107 0.000 1.199 123 L CB -0.050 42.055 42.059 0.078 0.000 1.407 123 L HN 0.327 nan 8.230 nan 0.000 0.410 124 S N -0.257 115.593 115.700 0.249 0.000 2.776 124 S HA 0.694 5.164 4.470 -0.000 0.000 0.292 124 S C -0.841 174.010 174.600 0.417 0.000 1.187 124 S CA -0.715 57.673 58.200 0.315 0.000 0.834 124 S CB 1.320 64.734 63.200 0.357 0.000 1.199 124 S HN 0.208 nan 8.310 nan 0.000 0.514 125 F N 0.699 120.707 119.950 0.097 0.000 2.057 125 F HA -0.137 4.390 4.527 -0.000 0.000 0.435 125 F C 0.534 176.389 175.800 0.091 0.000 1.192 125 F CA 0.138 58.183 58.000 0.074 0.000 1.395 125 F CB -0.096 38.939 39.000 0.058 0.000 2.318 125 F HN 0.643 nan 8.300 nan 0.000 0.716 126 R N 2.018 122.640 120.500 0.203 0.000 2.902 126 R HA -0.158 4.182 4.340 -0.000 0.000 0.154 126 R C -0.284 176.119 176.300 0.172 0.000 0.422 126 R CA 1.068 57.258 56.100 0.149 0.000 0.570 126 R CB -1.611 28.779 30.300 0.150 0.000 1.534 126 R HN 0.523 nan 8.270 nan 0.000 0.500 127 D N 1.079 121.571 120.400 0.152 0.000 3.028 127 D HA -0.251 4.389 4.640 -0.000 0.000 0.201 127 D C -0.446 176.080 176.300 0.378 0.000 1.273 127 D CA 1.531 55.669 54.000 0.231 0.000 0.678 127 D CB -0.824 40.030 40.800 0.090 0.000 0.910 127 D HN 0.809 nan 8.370 nan 0.000 0.390 128 N N -2.078 116.866 118.700 0.406 0.000 2.846 128 N HA 0.238 4.977 4.740 -0.000 0.000 0.248 128 N C -1.483 174.102 175.510 0.125 0.000 1.097 128 N CA -0.981 52.199 53.050 0.216 0.000 1.013 128 N CB 1.365 39.942 38.487 0.150 0.000 1.686 128 N HN -0.049 nan 8.380 nan 0.000 0.520 129 T N 1.625 116.166 114.554 -0.021 0.000 2.782 129 T HA 0.458 4.807 4.350 -0.000 0.000 0.298 129 T C 0.683 175.409 174.700 0.043 0.000 0.944 129 T CA -0.211 61.877 62.100 -0.019 0.000 1.001 129 T CB -0.725 68.067 68.868 -0.127 0.000 0.932 129 T HN 0.584 nan 8.240 nan 0.000 0.524 130 V N 4.000 123.964 119.914 0.083 0.000 3.894 130 V HA 0.720 4.840 4.120 -0.000 0.000 0.268 130 V C 0.003 176.206 176.094 0.183 0.000 0.956 130 V CA -0.713 61.650 62.300 0.105 0.000 0.843 130 V CB 0.088 31.954 31.823 0.072 0.000 1.198 130 V HN 0.669 nan 8.190 nan 0.000 0.393 131 F N -1.069 118.874 119.950 -0.013 0.000 2.546 131 F HA 0.608 5.135 4.527 -0.000 0.000 0.320 131 F C 0.649 176.441 175.800 -0.014 0.000 1.076 131 F CA -1.229 56.764 58.000 -0.012 0.000 0.928 131 F CB 1.446 40.438 39.000 -0.013 0.000 1.189 131 F HN 0.576 nan 8.300 nan 0.000 0.465 132 I N 2.766 122.865 120.570 -0.785 0.000 2.203 132 I HA -0.375 3.794 4.170 -0.000 0.000 0.237 132 I C 2.034 177.945 176.117 -0.344 0.000 0.993 132 I CA 3.207 64.161 61.300 -0.576 0.000 1.277 132 I CB -0.785 36.775 38.000 -0.733 0.000 0.984 132 I HN 0.833 nan 8.210 nan 0.000 0.402 133 T N -1.747 112.602 114.554 -0.341 0.000 2.673 133 T HA 0.465 4.815 4.350 -0.000 0.000 0.248 133 T C 1.312 176.010 174.700 -0.003 0.000 1.080 133 T CA 1.689 63.736 62.100 -0.088 0.000 1.203 133 T CB -0.598 68.284 68.868 0.023 0.000 0.893 133 T HN 0.715 nan 8.240 nan 0.000 0.404 134 A N 0.803 123.696 122.820 0.121 0.000 2.171 134 A HA 0.459 4.779 4.320 -0.000 0.000 0.122 134 A C -0.393 177.286 177.584 0.159 0.000 1.489 134 A CA 0.415 52.510 52.037 0.097 0.000 2.492 134 A CB -0.206 18.818 19.000 0.040 0.000 2.559 134 A HN 0.388 nan 8.150 nan 0.000 1.176 135 D N -0.091 120.382 120.400 0.121 0.000 2.865 135 D HA 0.278 4.918 4.640 -0.000 0.000 0.347 135 D C -2.117 174.197 176.300 0.023 0.000 1.498 135 D CA -0.398 53.640 54.000 0.064 0.000 0.787 135 D CB 1.161 41.977 40.800 0.027 0.000 1.190 135 D HN 0.270 nan 8.370 nan 0.000 0.445 136 P HA -0.039 nan 4.420 nan 0.000 0.239 136 P C -0.580 176.659 177.300 -0.102 0.000 1.184 136 P CA 0.688 63.795 63.100 0.012 0.000 0.760 136 P CB 0.588 32.347 31.700 0.097 0.000 0.884 137 E N 0.172 120.255 120.200 -0.195 0.000 2.367 137 E HA 0.155 4.505 4.350 -0.000 0.000 0.292 137 E C -0.317 176.155 176.600 -0.214 0.000 0.900 137 E CA -0.896 55.336 56.400 -0.279 0.000 0.807 137 E CB 1.710 31.087 29.700 -0.540 0.000 1.337 137 E HN 0.126 nan 8.360 nan 0.000 0.394 138 R N 1.002 121.434 120.500 -0.113 0.000 2.709 138 R HA -0.012 4.327 4.340 -0.000 0.000 0.272 138 R C 0.467 176.738 176.300 -0.047 0.000 0.977 138 R CA 0.623 56.688 56.100 -0.058 0.000 1.105 138 R CB 0.003 30.278 30.300 -0.041 0.000 0.956 138 R HN 0.484 nan 8.270 nan 0.000 0.437 139 S N 1.086 116.785 115.700 -0.002 0.000 2.477 139 S HA 0.432 4.902 4.470 -0.000 0.000 0.261 139 S C 0.282 174.885 174.600 0.006 0.000 1.197 139 S CA -0.544 57.670 58.200 0.023 0.000 1.015 139 S CB 0.641 63.867 63.200 0.043 0.000 1.077 139 S HN 0.747 nan 8.310 nan 0.000 0.505 140 M N 0.910 120.519 119.600 0.015 0.000 2.373 140 M HA 0.313 4.793 4.480 -0.000 0.000 0.290 140 M C -1.142 175.164 176.300 0.010 0.000 1.143 140 M CA -0.366 54.935 55.300 0.001 0.000 0.949 140 M CB 2.075 34.662 32.600 -0.020 0.000 1.756 140 M HN 1.048 nan 8.290 nan 0.000 0.494 141 T N 0.604 115.174 114.554 0.026 0.000 2.913 141 T HA 0.315 4.665 4.350 -0.000 0.000 0.287 141 T C 0.620 175.358 174.700 0.063 0.000 1.008 141 T CA -0.211 61.930 62.100 0.068 0.000 1.067 141 T CB 0.803 69.720 68.868 0.081 0.000 0.996 141 T HN 0.653 nan 8.240 nan 0.000 0.513 142 Y N 2.105 122.433 120.300 0.047 0.000 2.256 142 Y HA 0.039 4.589 4.550 -0.000 0.000 0.288 142 Y C 2.644 178.567 175.900 0.039 0.000 1.155 142 Y CA 2.125 60.252 58.100 0.045 0.000 1.203 142 Y CB -0.731 37.757 38.460 0.048 0.000 0.980 142 Y HN 0.937 nan 8.280 nan 0.000 0.530 143 G N -0.640 108.276 108.800 0.192 0.000 2.422 143 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 143 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 143 G C 1.457 176.405 174.900 0.079 0.000 1.146 143 G CA 1.012 46.186 45.100 0.123 0.000 0.769 143 G HN 0.440 nan 8.290 nan 0.000 0.547 144 E N -0.405 119.828 120.200 0.056 0.000 2.158 144 E HA 0.002 4.351 4.350 -0.000 0.000 0.191 144 E C 2.322 178.931 176.600 0.014 0.000 0.982 144 E CA 0.254 56.672 56.400 0.029 0.000 0.823 144 E CB -0.076 29.634 29.700 0.017 0.000 0.766 144 E HN 0.334 nan 8.360 nan 0.000 0.468 145 L N 0.765 121.985 121.223 -0.004 0.000 2.056 145 L HA -0.124 4.215 4.340 -0.000 0.000 0.207 145 L C 2.012 178.885 176.870 0.005 0.000 1.078 145 L CA 1.643 56.459 54.840 -0.040 0.000 0.749 145 L CB -0.232 41.728 42.059 -0.165 0.000 0.901 145 L HN 0.093 nan 8.230 nan 0.000 0.433 146 M N -0.589 119.046 119.600 0.059 0.000 2.296 146 M HA -0.031 4.448 4.480 -0.000 0.000 0.265 146 M C 2.330 178.664 176.300 0.056 0.000 1.064 146 M CA 1.458 56.809 55.300 0.084 0.000 1.109 146 M CB -1.796 30.883 32.600 0.133 0.000 1.396 146 M HN 0.427 nan 8.290 nan 0.000 0.430 147 A N -0.115 122.732 122.820 0.045 0.000 1.968 147 A HA 0.180 4.500 4.320 -0.000 0.000 0.217 147 A C 2.378 179.975 177.584 0.023 0.000 1.169 147 A CA 1.566 53.622 52.037 0.033 0.000 0.638 147 A CB -0.611 18.407 19.000 0.029 0.000 0.812 147 A HN 0.444 nan 8.150 nan 0.000 0.446 148 A N -1.311 121.519 122.820 0.017 0.000 2.016 148 A HA 0.092 4.412 4.320 -0.000 0.000 0.217 148 A C 2.060 179.651 177.584 0.012 0.000 1.162 148 A CA 1.697 53.739 52.037 0.009 0.000 0.662 148 A CB -0.381 18.619 19.000 -0.000 0.000 0.812 148 A HN 0.459 nan 8.150 nan 0.000 0.450 149 M N 0.111 119.722 119.600 0.018 0.000 2.099 149 M HA -0.066 4.414 4.480 -0.000 0.000 0.262 149 M C 2.000 178.315 176.300 0.025 0.000 1.067 149 M CA 2.088 57.402 55.300 0.022 0.000 1.124 149 M CB -0.299 32.321 32.600 0.035 0.000 1.353 149 M HN 0.415 nan 8.290 nan 0.000 0.410 150 K N -0.527 119.890 120.400 0.029 0.000 2.026 150 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 150 K C 1.811 178.422 176.600 0.019 0.000 1.048 150 K CA 1.556 57.858 56.287 0.026 0.000 0.929 150 K CB -0.308 32.209 32.500 0.029 0.000 0.713 150 K HN 0.361 nan 8.250 nan 0.000 0.439 151 A N 0.722 123.552 122.820 0.016 0.000 1.972 151 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 151 A C 2.105 179.695 177.584 0.011 0.000 1.169 151 A CA 1.778 53.823 52.037 0.012 0.000 0.635 151 A CB -0.538 18.468 19.000 0.010 0.000 0.810 151 A HN 0.484 nan 8.150 nan 0.000 0.446 152 A N -1.783 121.043 122.820 0.011 0.000 2.275 152 A HA 0.434 4.754 4.320 -0.000 0.000 0.212 152 A C 1.669 179.260 177.584 0.012 0.000 1.201 152 A CA 1.044 53.088 52.037 0.010 0.000 0.843 152 A CB -0.887 18.119 19.000 0.009 0.000 0.873 152 A HN 1.854 nan 8.150 nan 0.000 0.492 153 G N -0.194 108.614 108.800 0.014 0.000 2.221 153 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.265 153 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.265 153 G C 0.117 175.026 174.900 0.016 0.000 1.041 153 G CA 0.490 45.598 45.100 0.014 0.000 0.807 153 G HN 0.674 nan 8.290 nan 0.000 0.502 154 R N -1.095 119.417 120.500 0.019 0.000 2.664 154 R HA 0.816 5.156 4.340 -0.000 0.000 0.286 154 R C 0.357 176.674 176.300 0.028 0.000 0.967 154 R CA -0.695 55.418 56.100 0.022 0.000 0.933 154 R CB 1.268 31.580 30.300 0.021 0.000 1.146 154 R HN 0.291 nan 8.270 nan 0.000 0.468 155 M N 0.894 120.511 119.600 0.029 0.000 2.602 155 M HA 0.488 4.968 4.480 -0.000 0.000 0.312 155 M C -0.718 175.604 176.300 0.037 0.000 1.181 155 M CA -0.902 54.419 55.300 0.036 0.000 0.910 155 M CB 2.491 35.110 32.600 0.031 0.000 1.723 155 M HN 0.668 nan 8.290 nan 0.000 0.459 156 A N 2.497 125.342 122.820 0.042 0.000 2.690 156 A HA 0.634 4.954 4.320 -0.000 0.000 0.342 156 A C -0.607 176.999 177.584 0.038 0.000 1.410 156 A CA -0.601 51.463 52.037 0.045 0.000 0.958 156 A CB -0.209 18.828 19.000 0.061 0.000 1.153 156 A HN 0.675 nan 8.150 nan 0.000 0.497 157 V N -0.308 119.630 119.914 0.041 0.000 2.823 157 V HA 1.044 5.163 4.120 -0.000 0.000 0.312 157 V C 0.094 176.231 176.094 0.071 0.000 1.072 157 V CA -0.141 62.187 62.300 0.047 0.000 0.937 157 V CB 1.522 33.361 31.823 0.026 0.000 1.013 157 V HN 1.146 nan 8.190 nan 0.000 0.430 158 G N 0.943 109.809 108.800 0.110 0.000 2.690 158 G HA2 0.931 4.891 3.960 -0.000 0.000 0.293 158 G HA3 0.931 4.891 3.960 -0.000 0.000 0.293 158 G C -1.165 173.885 174.900 0.250 0.000 1.399 158 G CA -0.350 44.833 45.100 0.140 0.000 0.890 158 G HN 1.645 nan 8.290 nan 0.000 0.485 159 A N -0.668 122.294 122.820 0.236 0.000 2.449 159 A HA 1.012 5.332 4.320 -0.000 0.000 0.302 159 A C -0.090 177.552 177.584 0.098 0.000 1.048 159 A CA -0.146 52.059 52.037 0.281 0.000 0.708 159 A CB 2.072 21.327 19.000 0.425 0.000 1.274 159 A HN 2.108 nan 8.150 nan 0.000 0.410 160 G N 0.097 108.896 108.800 -0.003 0.000 2.742 160 G HA2 0.703 4.663 3.960 -0.000 0.000 0.296 160 G HA3 0.703 4.663 3.960 -0.000 0.000 0.296 160 G C -0.884 173.997 174.900 -0.033 0.000 1.436 160 G CA 0.189 45.288 45.100 -0.001 0.000 0.928 160 G HN 1.682 nan 8.290 nan 0.000 0.520 161 S N -0.374 115.333 115.700 0.010 0.000 2.564 161 S HA 0.829 5.299 4.470 -0.000 0.000 0.274 161 S C -1.507 173.157 174.600 0.105 0.000 1.124 161 S CA -0.921 57.292 58.200 0.022 0.000 0.869 161 S CB 2.319 65.512 63.200 -0.012 0.000 1.105 161 S HN 1.352 nan 8.310 nan 0.000 0.472 162 Y N 1.141 121.412 120.300 -0.048 0.000 2.562 162 Y HA 0.728 5.278 4.550 -0.000 0.000 0.345 162 Y C -1.612 174.264 175.900 -0.040 0.000 1.045 162 Y CA -0.705 57.369 58.100 -0.044 0.000 1.028 162 Y CB 2.120 40.549 38.460 -0.052 0.000 1.297 162 Y HN 1.003 nan 8.280 nan 0.000 0.463 163 N N 4.582 122.720 118.700 -0.936 0.000 2.478 163 N HA 0.486 5.226 4.740 -0.000 0.000 0.291 163 N C -3.262 171.748 175.510 -0.833 0.000 1.090 163 N CA -1.868 50.807 53.050 -0.624 0.000 0.911 163 N CB 2.402 40.694 38.487 -0.325 0.000 1.546 163 N HN 0.227 nan 8.380 nan 0.000 0.500 164 P HA -0.030 nan 4.420 nan 0.000 0.263 164 P C -0.836 176.338 177.300 -0.211 0.000 1.175 164 P CA 0.152 63.112 63.100 -0.233 0.000 0.761 164 P CB 0.338 32.004 31.700 -0.058 0.000 0.794 165 N N 2.623 121.246 118.700 -0.128 0.000 2.448 165 N HA 0.093 4.832 4.740 -0.000 0.000 0.250 165 N C -0.220 175.247 175.510 -0.071 0.000 1.136 165 N CA 0.257 53.250 53.050 -0.094 0.000 0.953 165 N CB 0.007 38.471 38.487 -0.038 0.000 1.251 165 N HN 0.427 nan 8.380 nan 0.000 0.502 166 T N -0.492 114.004 114.554 -0.097 0.000 2.724 166 T HA 0.626 4.975 4.350 -0.000 0.000 0.274 166 T C -0.027 174.614 174.700 -0.100 0.000 0.984 166 T CA -0.573 61.461 62.100 -0.110 0.000 1.024 166 T CB 1.745 70.513 68.868 -0.167 0.000 1.320 166 T HN 0.140 nan 8.240 nan 0.000 0.555 167 T N -0.372 114.114 114.554 -0.113 0.000 2.883 167 T HA 0.731 5.081 4.350 -0.000 0.000 0.296 167 T C 0.269 174.905 174.700 -0.107 0.000 1.117 167 T CA -0.498 61.548 62.100 -0.090 0.000 1.006 167 T CB 1.421 70.251 68.868 -0.064 0.000 1.191 167 T HN 1.057 nan 8.240 nan 0.000 0.508 168 G N 0.440 109.190 108.800 -0.082 0.000 2.537 168 G HA2 0.610 4.570 3.960 -0.000 0.000 0.273 168 G HA3 0.610 4.570 3.960 -0.000 0.000 0.273 168 G C -0.820 174.035 174.900 -0.075 0.000 1.189 168 G CA -0.630 44.422 45.100 -0.081 0.000 0.881 168 G HN 0.628 nan 8.290 nan 0.000 0.535 169 L N 0.897 122.076 121.223 -0.073 0.000 2.309 169 L HA 0.521 4.861 4.340 -0.000 0.000 0.282 169 L C 0.825 177.672 176.870 -0.037 0.000 1.036 169 L CA -0.968 53.837 54.840 -0.057 0.000 0.806 169 L CB 1.749 43.769 42.059 -0.065 0.000 1.220 169 L HN 0.599 nan 8.230 nan 0.000 0.429 170 A N 5.204 128.008 122.820 -0.026 0.000 2.492 170 A HA 0.285 4.605 4.320 -0.000 0.000 0.254 170 A C -1.316 176.260 177.584 -0.014 0.000 1.091 170 A CA -1.021 51.005 52.037 -0.017 0.000 0.768 170 A CB -0.124 18.869 19.000 -0.011 0.000 1.028 170 A HN 0.639 nan 8.150 nan 0.000 0.498 171 P HA -0.154 nan 4.420 nan 0.000 0.228 171 P C 0.622 177.920 177.300 -0.004 0.000 1.151 171 P CA 1.140 64.235 63.100 -0.009 0.000 0.770 171 P CB 0.309 32.004 31.700 -0.009 0.000 0.786 172 E N 1.216 121.414 120.200 -0.003 0.000 2.008 172 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 172 E C 1.159 177.761 176.600 0.003 0.000 0.986 172 E CA 1.618 58.018 56.400 0.000 0.000 0.807 172 E CB -0.412 29.288 29.700 -0.000 0.000 0.766 172 E HN 0.440 nan 8.360 nan 0.000 0.450 173 N N -0.798 117.905 118.700 0.004 0.000 2.170 173 N HA 0.099 4.839 4.740 -0.000 0.000 0.222 173 N C -0.224 175.293 175.510 0.011 0.000 1.218 173 N CA -0.096 52.959 53.050 0.009 0.000 0.889 173 N CB 0.712 39.205 38.487 0.010 0.000 1.083 173 N HN -0.065 nan 8.380 nan 0.000 0.520 174 M N 0.230 119.833 119.600 0.004 0.000 2.503 174 M HA -0.161 4.318 4.480 -0.000 0.000 0.208 174 M C -0.679 175.622 176.300 0.002 0.000 0.434 174 M CA 0.456 55.756 55.300 -0.000 0.000 0.551 174 M CB -2.889 29.717 32.600 0.010 0.000 2.025 174 M HN 0.560 nan 8.290 nan 0.000 0.827 175 S N -0.944 114.755 115.700 -0.001 0.000 2.646 175 S HA 0.942 5.411 4.470 -0.000 0.000 0.276 175 S C 0.716 175.309 174.600 -0.012 0.000 1.222 175 S CA 0.290 58.491 58.200 0.003 0.000 1.014 175 S CB 2.745 65.948 63.200 0.006 0.000 0.991 175 S HN 1.398 nan 8.310 nan 0.000 0.533 176 G N 0.283 109.079 108.800 -0.006 0.000 2.320 176 G HA2 0.223 4.183 3.960 -0.000 0.000 0.274 176 G HA3 0.223 4.183 3.960 -0.000 0.000 0.274 176 G C -1.692 173.198 174.900 -0.017 0.000 1.324 176 G CA -0.618 44.469 45.100 -0.023 0.000 0.957 176 G HN 0.791 nan 8.290 nan 0.000 0.481 177 I N 2.479 123.020 120.570 -0.047 0.000 2.557 177 I HA 0.287 4.457 4.170 -0.000 0.000 0.277 177 I C -1.397 174.624 176.117 -0.160 0.000 1.106 177 I CA -2.265 59.011 61.300 -0.040 0.000 1.180 177 I CB 0.685 38.674 38.000 -0.018 0.000 1.392 177 I HN 0.330 nan 8.210 nan 0.000 0.506 178 P HA -0.054 nan 4.420 nan 0.000 0.218 178 P C -0.073 176.528 177.300 -1.166 0.000 1.149 178 P CA 1.436 64.083 63.100 -0.755 0.000 0.817 178 P CB 0.343 31.528 31.700 -0.859 0.000 0.785 179 F N -0.946 118.888 119.950 -0.193 0.000 2.645 179 F HA 0.264 4.791 4.527 -0.000 0.000 0.310 179 F C 1.323 176.965 175.800 -0.264 0.000 1.102 179 F CA -0.913 56.871 58.000 -0.360 0.000 0.952 179 F CB 1.007 39.535 39.000 -0.787 0.000 1.326 179 F HN -0.266 nan 8.300 nan 0.000 0.456 180 E N -0.169 120.027 120.200 -0.007 0.000 2.474 180 E HA 0.366 4.715 4.350 -0.000 0.000 0.194 180 E C -0.375 176.244 176.600 0.030 0.000 1.041 180 E CA 0.316 56.733 56.400 0.028 0.000 0.874 180 E CB 1.478 31.209 29.700 0.051 0.000 0.914 180 E HN 0.255 nan 8.360 nan 0.000 0.498 181 V N 0.404 120.263 119.914 -0.091 0.000 3.023 181 V HA 0.342 4.462 4.120 -0.000 0.000 0.294 181 V C -2.146 173.794 176.094 -0.256 0.000 1.324 181 V CA -0.843 61.437 62.300 -0.033 0.000 0.979 181 V CB 1.588 33.429 31.823 0.029 0.000 1.093 181 V HN 0.182 nan 8.190 nan 0.000 0.434 182 Y N 2.850 123.192 120.300 0.070 0.000 2.468 182 Y HA 0.750 5.300 4.550 -0.000 0.000 0.342 182 Y C 0.600 176.454 175.900 -0.076 0.000 1.021 182 Y CA -0.498 57.544 58.100 -0.096 0.000 1.079 182 Y CB 2.552 41.005 38.460 -0.012 0.000 1.226 182 Y HN 0.602 nan 8.280 nan 0.000 0.460 183 S N 1.352 117.012 115.700 -0.066 0.000 2.549 183 S HA 0.616 5.086 4.470 -0.000 0.000 0.297 183 S C -1.468 173.019 174.600 -0.187 0.000 1.115 183 S CA -0.669 57.541 58.200 0.016 0.000 1.059 183 S CB 0.645 63.879 63.200 0.056 0.000 1.046 183 S HN 0.438 nan 8.310 nan 0.000 0.506 184 Y N 0.255 120.662 120.300 0.178 0.000 2.602 184 Y HA 0.797 5.347 4.550 -0.000 0.000 0.342 184 Y C 0.135 176.075 175.900 0.066 0.000 1.029 184 Y CA -0.857 57.333 58.100 0.151 0.000 1.080 184 Y CB 1.821 40.351 38.460 0.117 0.000 1.284 184 Y HN 0.818 nan 8.280 nan 0.000 0.485 185 A N 0.344 123.252 122.820 0.147 0.000 2.590 185 A HA 0.710 5.030 4.320 -0.000 0.000 0.296 185 A C -1.506 176.013 177.584 -0.107 0.000 1.050 185 A CA -0.703 51.270 52.037 -0.108 0.000 0.697 185 A CB 1.098 19.918 19.000 -0.300 0.000 1.277 185 A HN 0.540 nan 8.150 nan 0.000 0.411 186 T N 2.069 116.514 114.554 -0.182 0.000 2.879 186 T HA 0.736 5.086 4.350 -0.000 0.000 0.290 186 T C -0.387 174.237 174.700 -0.127 0.000 0.993 186 T CA 0.085 62.122 62.100 -0.105 0.000 0.975 186 T CB 1.522 70.357 68.868 -0.055 0.000 0.981 186 T HN 1.326 nan 8.240 nan 0.000 0.439 187 T N 0.937 115.444 114.554 -0.079 0.000 2.841 187 T HA 0.800 5.150 4.350 -0.000 0.000 0.283 187 T C -0.563 174.126 174.700 -0.018 0.000 1.000 187 T CA -0.821 61.252 62.100 -0.045 0.000 0.977 187 T CB 0.732 69.584 68.868 -0.026 0.000 0.979 187 T HN 0.481 nan 8.240 nan 0.000 0.446 188 I N 2.341 122.907 120.570 -0.006 0.000 2.410 188 I HA 0.635 4.804 4.170 -0.000 0.000 0.286 188 I C 0.137 176.260 176.117 0.009 0.000 1.009 188 I CA -1.117 60.182 61.300 -0.001 0.000 1.111 188 I CB 1.585 39.580 38.000 -0.008 0.000 1.262 188 I HN 0.936 nan 8.210 nan 0.000 0.443 189 A N 5.394 128.221 122.820 0.012 0.000 2.340 189 A HA 0.663 4.983 4.320 -0.000 0.000 0.331 189 A C -0.668 176.926 177.584 0.017 0.000 1.140 189 A CA -0.517 51.531 52.037 0.019 0.000 0.801 189 A CB 1.509 20.522 19.000 0.021 0.000 1.234 189 A HN 0.748 nan 8.150 nan 0.000 0.469 190 E N 1.158 121.369 120.200 0.018 0.000 2.165 190 E HA 0.538 4.888 4.350 -0.000 0.000 0.266 190 E C -1.069 175.542 176.600 0.018 0.000 0.889 190 E CA -0.588 55.821 56.400 0.016 0.000 0.756 190 E CB 1.464 31.171 29.700 0.011 0.000 1.131 190 E HN 0.705 nan 8.360 nan 0.000 0.411 191 V N 0.967 120.892 119.914 0.019 0.000 2.960 191 V HA 0.657 4.776 4.120 -0.000 0.000 0.315 191 V C -0.725 175.380 176.094 0.018 0.000 1.087 191 V CA -0.863 61.448 62.300 0.018 0.000 0.982 191 V CB 1.844 33.679 31.823 0.020 0.000 1.039 191 V HN 0.787 nan 8.190 nan 0.000 0.437 192 E N 1.614 121.822 120.200 0.015 0.000 2.216 192 E HA 0.660 5.010 4.350 -0.000 0.000 0.260 192 E C -1.715 174.893 176.600 0.013 0.000 0.880 192 E CA -0.594 55.814 56.400 0.014 0.000 0.765 192 E CB 2.163 31.870 29.700 0.011 0.000 1.174 192 E HN 0.755 nan 8.360 nan 0.000 0.417 193 V N 3.576 123.501 119.914 0.018 0.000 2.547 193 V HA 0.244 4.364 4.120 -0.000 0.000 0.299 193 V C -0.165 175.940 176.094 0.017 0.000 1.040 193 V CA -0.794 61.517 62.300 0.018 0.000 0.913 193 V CB 1.767 33.609 31.823 0.031 0.000 0.992 193 V HN 0.712 nan 8.190 nan 0.000 0.449 194 D N 2.790 123.197 120.400 0.012 0.000 2.467 194 D HA 0.120 4.759 4.640 -0.000 0.000 0.220 194 D C 1.436 177.745 176.300 0.015 0.000 1.103 194 D CA 0.035 54.042 54.000 0.011 0.000 0.886 194 D CB 1.585 42.389 40.800 0.006 0.000 1.025 194 D HN 0.792 nan 8.370 nan 0.000 0.514 195 T N 0.576 115.143 114.554 0.020 0.000 2.918 195 T HA -0.195 4.155 4.350 -0.000 0.000 0.271 195 T C 1.216 175.927 174.700 0.020 0.000 1.104 195 T CA 1.207 63.322 62.100 0.025 0.000 1.114 195 T CB 0.120 69.003 68.868 0.025 0.000 0.855 195 T HN 0.422 nan 8.240 nan 0.000 0.518 196 E N 0.951 121.159 120.200 0.014 0.000 2.065 196 E HA -0.002 4.348 4.350 -0.000 0.000 0.191 196 E C 2.689 179.293 176.600 0.008 0.000 0.960 196 E CA 1.216 57.622 56.400 0.010 0.000 0.824 196 E CB -0.075 29.629 29.700 0.008 0.000 0.793 196 E HN 0.723 nan 8.360 nan 0.000 0.459 197 T N -2.353 112.203 114.554 0.005 0.000 2.985 197 T HA 0.124 4.474 4.350 -0.000 0.000 0.266 197 T C 1.694 176.393 174.700 -0.001 0.000 1.076 197 T CA 0.791 62.891 62.100 0.001 0.000 1.135 197 T CB 0.231 69.098 68.868 -0.002 0.000 0.890 197 T HN 0.362 nan 8.240 nan 0.000 0.480 198 G N 1.319 110.120 108.800 0.002 0.000 2.175 198 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.244 198 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.244 198 G C -0.199 174.694 174.900 -0.012 0.000 0.982 198 G CA 0.009 45.108 45.100 -0.002 0.000 0.641 198 G HN 0.680 nan 8.290 nan 0.000 0.527 199 E N -0.245 119.949 120.200 -0.010 0.000 2.437 199 E HA 0.376 4.726 4.350 -0.000 0.000 0.263 199 E C -0.007 176.585 176.600 -0.013 0.000 1.030 199 E CA 0.314 56.706 56.400 -0.014 0.000 0.934 199 E CB 1.426 31.121 29.700 -0.009 0.000 0.943 199 E HN 0.180 nan 8.360 nan 0.000 0.444 200 V N 2.912 122.816 119.914 -0.018 0.000 2.531 200 V HA 0.196 4.316 4.120 -0.000 0.000 0.301 200 V C -0.955 175.133 176.094 -0.010 0.000 1.034 200 V CA -0.790 61.501 62.300 -0.015 0.000 0.865 200 V CB 2.064 33.870 31.823 -0.028 0.000 0.995 200 V HN 0.609 nan 8.190 nan 0.000 0.424 201 D N 2.639 123.037 120.400 -0.002 0.000 2.425 201 D HA 0.449 5.089 4.640 -0.000 0.000 0.240 201 D C -0.449 175.855 176.300 0.006 0.000 1.080 201 D CA -0.122 53.878 54.000 0.001 0.000 0.836 201 D CB 2.098 42.899 40.800 0.003 0.000 1.125 201 D HN 0.279 nan 8.370 nan 0.000 0.525 202 V N 5.095 125.014 119.914 0.007 0.000 2.387 202 V HA 0.082 4.202 4.120 -0.000 0.000 0.260 202 V C 1.545 177.649 176.094 0.016 0.000 1.054 202 V CA 0.006 62.314 62.300 0.013 0.000 0.967 202 V CB 0.421 32.253 31.823 0.015 0.000 1.036 202 V HN 0.557 nan 8.190 nan 0.000 0.481 203 L N 3.559 124.793 121.223 0.019 0.000 2.084 203 L HA 0.173 4.513 4.340 -0.000 0.000 0.202 203 L C 0.834 177.723 176.870 0.033 0.000 1.074 203 L CA 1.150 56.004 54.840 0.022 0.000 0.757 203 L CB -0.149 41.921 42.059 0.019 0.000 0.918 203 L HN 0.515 nan 8.230 nan 0.000 0.444 204 K N -0.690 119.732 120.400 0.037 0.000 2.508 204 K HA 0.670 4.989 4.320 -0.000 0.000 0.260 204 K C -1.524 175.111 176.600 0.057 0.000 0.949 204 K CA -0.572 55.751 56.287 0.060 0.000 0.834 204 K CB 3.346 35.879 32.500 0.055 0.000 1.365 204 K HN -0.307 nan 8.250 nan 0.000 0.437 205 V N 1.457 121.423 119.914 0.086 0.000 2.808 205 V HA 0.381 4.501 4.120 -0.000 0.000 0.308 205 V C -1.155 175.003 176.094 0.107 0.000 1.099 205 V CA -0.929 61.415 62.300 0.073 0.000 0.920 205 V CB 2.137 33.994 31.823 0.057 0.000 1.014 205 V HN 0.505 nan 8.190 nan 0.000 0.425 206 V N 2.843 122.802 119.914 0.075 0.000 2.444 206 V HA 0.595 4.715 4.120 -0.000 0.000 0.294 206 V C -0.099 176.033 176.094 0.064 0.000 1.022 206 V CA -0.216 62.137 62.300 0.088 0.000 0.850 206 V CB 1.952 33.797 31.823 0.037 0.000 0.992 206 V HN 0.888 nan 8.190 nan 0.000 0.426 207 S N 3.581 119.341 115.700 0.099 0.000 2.552 207 S HA 0.796 5.266 4.470 -0.000 0.000 0.314 207 S C -0.080 174.578 174.600 0.097 0.000 1.099 207 S CA -0.440 57.817 58.200 0.095 0.000 1.070 207 S CB 1.650 65.032 63.200 0.304 0.000 0.998 207 S HN 1.006 nan 8.310 nan 0.000 0.474 208 A N 3.282 126.040 122.820 -0.102 0.000 2.318 208 A HA 0.790 5.110 4.320 -0.000 0.000 0.324 208 A C -1.090 176.338 177.584 -0.260 0.000 1.170 208 A CA -0.576 51.434 52.037 -0.047 0.000 0.810 208 A CB 0.394 19.372 19.000 -0.037 0.000 1.198 208 A HN 0.891 nan 8.150 nan 0.000 0.484 209 H N 0.530 119.624 119.070 0.039 0.000 2.679 209 H HA 0.419 4.975 4.556 -0.000 0.000 0.360 209 H C -1.292 174.075 175.328 0.065 0.000 1.105 209 H CA -0.549 55.530 56.048 0.051 0.000 1.196 209 H CB 1.699 31.476 29.762 0.026 0.000 1.636 209 H HN 0.636 nan 8.280 nan 0.000 0.531 210 D N 2.739 123.260 120.400 0.202 0.000 2.393 210 D HA 0.085 4.725 4.640 -0.000 0.000 0.232 210 D C 0.683 177.081 176.300 0.163 0.000 1.192 210 D CA -0.363 53.743 54.000 0.178 0.000 0.882 210 D CB 0.616 41.558 40.800 0.237 0.000 1.038 210 D HN 0.398 nan 8.370 nan 0.000 0.499 211 V N 1.816 121.800 119.914 0.116 0.000 3.542 211 V HA 0.453 4.573 4.120 -0.000 0.000 0.296 211 V C 1.584 177.717 176.094 0.066 0.000 1.364 211 V CA 0.465 62.812 62.300 0.078 0.000 1.118 211 V CB -0.176 31.672 31.823 0.043 0.000 0.972 211 V HN 0.649 nan 8.190 nan 0.000 0.430 212 G N 0.533 109.382 108.800 0.082 0.000 3.163 212 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.227 212 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.227 212 G C 0.527 175.459 174.900 0.053 0.000 1.300 212 G CA 1.108 46.251 45.100 0.072 0.000 0.867 212 G HN 1.674 nan 8.290 nan 0.000 0.533 213 T N 2.166 116.745 114.554 0.040 0.000 3.559 213 T HA 0.514 4.863 4.350 -0.000 0.000 0.391 213 T C -3.262 171.439 174.700 0.001 0.000 1.522 213 T CA 0.150 62.263 62.100 0.021 0.000 1.159 213 T CB 2.366 71.251 68.868 0.029 0.000 1.384 213 T HN 0.372 nan 8.240 nan 0.000 0.475 214 P HA 0.376 nan 4.420 nan 0.000 0.286 214 P C 0.826 178.084 177.300 -0.070 0.000 1.269 214 P CA -0.628 62.448 63.100 -0.040 0.000 0.787 214 P CB 0.834 32.509 31.700 -0.041 0.000 0.920 215 I N 1.388 121.914 120.570 -0.073 0.000 2.406 215 I HA -0.021 4.149 4.170 -0.000 0.000 0.249 215 I C 0.990 177.034 176.117 -0.121 0.000 1.122 215 I CA 1.478 62.719 61.300 -0.099 0.000 1.431 215 I CB -0.821 37.132 38.000 -0.077 0.000 1.087 215 I HN 0.501 nan 8.210 nan 0.000 0.424 216 N N 0.581 119.218 118.700 -0.105 0.000 2.629 216 N HA 0.160 4.900 4.740 -0.000 0.000 0.277 216 N C 0.786 176.242 175.510 -0.090 0.000 1.188 216 N CA -0.217 52.765 53.050 -0.114 0.000 0.835 216 N CB 1.423 39.839 38.487 -0.120 0.000 1.420 216 N HN -0.022 nan 8.380 nan 0.000 0.542 217 R N 0.608 121.058 120.500 -0.083 0.000 2.112 217 R HA -0.157 4.182 4.340 -0.000 0.000 0.242 217 R C 1.740 178.002 176.300 -0.063 0.000 1.137 217 R CA 1.974 58.035 56.100 -0.065 0.000 0.944 217 R CB -0.371 29.895 30.300 -0.056 0.000 0.857 217 R HN 0.477 nan 8.270 nan 0.000 0.435 218 S N 0.324 115.984 115.700 -0.067 0.000 2.383 218 S HA -0.132 4.338 4.470 -0.000 0.000 0.229 218 S C 1.947 176.510 174.600 -0.061 0.000 1.030 218 S CA 1.238 59.402 58.200 -0.060 0.000 1.002 218 S CB -0.026 63.138 63.200 -0.059 0.000 0.829 218 S HN 0.229 nan 8.310 nan 0.000 0.467 219 M N 0.264 119.823 119.600 -0.068 0.000 2.254 219 M HA -0.039 4.440 4.480 -0.000 0.000 0.265 219 M C 2.020 178.275 176.300 -0.075 0.000 1.066 219 M CA 0.940 56.200 55.300 -0.067 0.000 1.123 219 M CB -0.349 32.208 32.600 -0.071 0.000 1.388 219 M HN 0.243 nan 8.290 nan 0.000 0.425 220 V N 0.412 120.279 119.914 -0.077 0.000 2.379 220 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 220 V C 1.959 177.993 176.094 -0.100 0.000 1.044 220 V CA 1.694 63.940 62.300 -0.090 0.000 1.036 220 V CB -0.687 31.090 31.823 -0.076 0.000 0.664 220 V HN 0.468 nan 8.190 nan 0.000 0.453 221 E N 0.598 120.752 120.200 -0.077 0.000 2.118 221 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 221 E C 2.314 178.869 176.600 -0.075 0.000 0.992 221 E CA 1.320 57.678 56.400 -0.071 0.000 0.804 221 E CB -0.503 29.165 29.700 -0.054 0.000 0.741 221 E HN 0.646 nan 8.360 nan 0.000 0.458 222 G N 1.022 109.780 108.800 -0.069 0.000 2.422 222 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 222 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 222 G C 1.545 176.402 174.900 -0.072 0.000 1.146 222 G CA 0.378 45.441 45.100 -0.061 0.000 0.769 222 G HN 0.087 nan 8.290 nan 0.000 0.547 223 Q N 0.054 119.798 119.800 -0.094 0.000 2.119 223 Q HA 0.050 4.390 4.340 -0.000 0.000 0.201 223 Q C 2.716 178.632 176.000 -0.141 0.000 0.972 223 Q CA 0.686 56.422 55.803 -0.112 0.000 0.847 223 Q CB -0.147 28.513 28.738 -0.129 0.000 0.903 223 Q HN 0.586 nan 8.270 nan 0.000 0.433 224 I N 0.566 121.033 120.570 -0.172 0.000 2.286 224 I HA -0.225 3.944 4.170 -0.000 0.000 0.245 224 I C 1.878 177.944 176.117 -0.085 0.000 1.104 224 I CA 1.022 62.205 61.300 -0.195 0.000 1.397 224 I CB -0.241 37.635 38.000 -0.207 0.000 1.072 224 I HN 0.189 nan 8.210 nan 0.000 0.417 225 E N 0.899 121.060 120.200 -0.065 0.000 2.204 225 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 225 E C 2.228 178.809 176.600 -0.032 0.000 0.989 225 E CA 1.049 57.427 56.400 -0.038 0.000 0.824 225 E CB -0.202 29.474 29.700 -0.040 0.000 0.756 225 E HN 0.594 nan 8.360 nan 0.000 0.477 226 G N 0.818 109.592 108.800 -0.043 0.000 2.411 226 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.213 226 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.213 226 G C 1.542 176.424 174.900 -0.029 0.000 1.166 226 G CA 0.499 45.579 45.100 -0.032 0.000 0.802 226 G HN 0.347 nan 8.290 nan 0.000 0.533 227 G N 0.888 109.658 108.800 -0.050 0.000 2.459 227 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.217 227 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.217 227 G C 1.806 176.694 174.900 -0.021 0.000 1.183 227 G CA 1.412 46.483 45.100 -0.048 0.000 0.776 227 G HN 0.274 nan 8.290 nan 0.000 0.552 228 V N 1.055 120.965 119.914 -0.007 0.000 2.252 228 V HA -0.252 3.868 4.120 -0.000 0.000 0.249 228 V C 3.190 179.291 176.094 0.012 0.000 1.056 228 V CA 2.578 64.885 62.300 0.012 0.000 1.022 228 V CB -1.168 30.669 31.823 0.023 0.000 0.641 228 V HN 0.429 nan 8.190 nan 0.000 0.445 229 T N -0.508 114.051 114.554 0.009 0.000 2.759 229 T HA -0.276 4.074 4.350 -0.000 0.000 0.269 229 T C 1.787 176.504 174.700 0.027 0.000 1.042 229 T CA 2.160 64.268 62.100 0.014 0.000 1.140 229 T CB -0.313 68.559 68.868 0.007 0.000 0.864 229 T HN 0.422 nan 8.240 nan 0.000 0.455 230 M N 0.825 120.442 119.600 0.029 0.000 2.319 230 M HA 0.042 4.522 4.480 -0.000 0.000 0.265 230 M C 2.282 178.638 176.300 0.094 0.000 1.068 230 M CA 1.292 56.627 55.300 0.058 0.000 1.118 230 M CB -0.197 32.430 32.600 0.045 0.000 1.395 230 M HN 0.331 nan 8.290 nan 0.000 0.435 231 G N -0.324 108.506 108.800 0.051 0.000 2.421 231 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 231 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 231 G C 1.284 176.248 174.900 0.106 0.000 1.143 231 G CA 0.490 45.619 45.100 0.048 0.000 0.784 231 G HN 0.563 nan 8.290 nan 0.000 0.541 232 Q N 0.173 120.013 119.800 0.068 0.000 1.993 232 Q HA -0.053 4.286 4.340 -0.000 0.000 0.202 232 Q C 2.691 178.727 176.000 0.061 0.000 0.984 232 Q CA 1.751 57.587 55.803 0.054 0.000 0.837 232 Q CB -0.631 28.123 28.738 0.028 0.000 0.902 232 Q HN 0.356 nan 8.270 nan 0.000 0.423 233 G N 0.190 109.022 108.800 0.053 0.000 2.442 233 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.219 233 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.219 233 G C 1.207 176.127 174.900 0.032 0.000 1.141 233 G CA 0.686 45.793 45.100 0.012 0.000 0.763 233 G HN 0.487 nan 8.290 nan 0.000 0.554 234 F N 1.068 121.002 119.950 -0.026 0.000 2.087 234 F HA -0.196 4.331 4.527 -0.000 0.000 0.299 234 F C 2.587 178.372 175.800 -0.026 0.000 1.100 234 F CA 2.085 60.078 58.000 -0.011 0.000 1.226 234 F CB -0.033 38.967 39.000 -0.001 0.000 0.983 234 F HN 0.035 nan 8.300 nan 0.000 0.479 235 V N 0.117 120.172 119.914 0.234 0.000 2.500 235 V HA -0.159 3.960 4.120 -0.000 0.000 0.243 235 V C 2.068 178.146 176.094 -0.025 0.000 1.039 235 V CA 1.521 63.890 62.300 0.114 0.000 1.053 235 V CB -0.303 31.613 31.823 0.155 0.000 0.695 235 V HN 0.341 nan 8.190 nan 0.000 0.463 236 L N -1.467 119.741 121.223 -0.026 0.000 2.354 236 L HA 0.187 4.527 4.340 -0.000 0.000 0.212 236 L C 2.029 178.843 176.870 -0.093 0.000 1.091 236 L CA 0.955 55.758 54.840 -0.062 0.000 0.828 236 L CB -0.158 41.875 42.059 -0.042 0.000 0.973 236 L HN 0.295 nan 8.230 nan 0.000 0.461 237 M N -1.724 117.807 119.600 -0.116 0.000 2.447 237 M HA 0.169 4.649 4.480 -0.000 0.000 0.255 237 M C 0.050 176.178 176.300 -0.286 0.000 1.289 237 M CA 0.177 55.374 55.300 -0.170 0.000 1.128 237 M CB 0.905 33.413 32.600 -0.152 0.000 1.540 237 M HN -0.030 nan 8.290 nan 0.000 0.557 238 E N 2.633 122.648 120.200 -0.308 0.000 2.259 238 E HA 0.262 4.611 4.350 -0.000 0.000 0.281 238 E C -0.401 176.025 176.600 -0.291 0.000 1.037 238 E CA 0.126 56.249 56.400 -0.461 0.000 0.854 238 E CB 0.941 30.477 29.700 -0.272 0.000 1.051 238 E HN 0.115 nan 8.360 nan 0.000 0.409 239 E N 3.739 123.817 120.200 -0.202 0.000 2.748 239 E HA 0.114 4.463 4.350 -0.000 0.000 0.320 239 E C -1.406 175.301 176.600 0.179 0.000 0.996 239 E CA -0.503 55.897 56.400 0.001 0.000 0.835 239 E CB 0.861 30.515 29.700 -0.077 0.000 1.265 239 E HN 0.312 nan 8.360 nan 0.000 0.420 240 I N 3.279 123.959 120.570 0.183 0.000 2.396 240 I HA 0.287 4.457 4.170 -0.000 0.000 0.292 240 I C 0.112 176.264 176.117 0.059 0.000 0.999 240 I CA -0.153 61.226 61.300 0.132 0.000 1.310 240 I CB 1.308 39.332 38.000 0.039 0.000 1.404 240 I HN 0.587 nan 8.210 nan 0.000 0.496 241 E N 4.855 125.084 120.200 0.049 0.000 2.171 241 E HA 0.520 4.870 4.350 -0.000 0.000 0.271 241 E C -1.194 175.416 176.600 0.016 0.000 0.916 241 E CA -0.693 55.722 56.400 0.026 0.000 0.774 241 E CB 2.752 32.466 29.700 0.023 0.000 1.128 241 E HN 0.240 nan 8.360 nan 0.000 0.403 242 V N 3.183 123.104 119.914 0.011 0.000 2.417 242 V HA 0.140 4.260 4.120 -0.000 0.000 0.291 242 V C 0.151 176.249 176.094 0.006 0.000 1.024 242 V CA -1.041 61.263 62.300 0.006 0.000 0.861 242 V CB 1.489 33.315 31.823 0.004 0.000 0.985 242 V HN 0.638 nan 8.190 nan 0.000 0.436 243 N N 3.539 122.241 118.700 0.005 0.000 2.406 243 N HA -0.036 4.704 4.740 -0.000 0.000 0.269 243 N C 1.252 176.765 175.510 0.004 0.000 1.210 243 N CA 0.275 53.328 53.050 0.004 0.000 0.966 243 N CB 1.135 39.624 38.487 0.004 0.000 1.293 243 N HN 0.886 nan 8.380 nan 0.000 0.491 244 T N 0.565 115.122 114.554 0.005 0.000 3.570 244 T HA -0.047 4.302 4.350 -0.000 0.000 0.258 244 T C 1.189 175.891 174.700 0.004 0.000 1.178 244 T CA 0.602 62.705 62.100 0.005 0.000 1.002 244 T CB -0.002 68.870 68.868 0.006 0.000 0.993 244 T HN 0.533 nan 8.240 nan 0.000 0.567 245 K N 1.723 122.125 120.400 0.003 0.000 2.266 245 K HA 0.047 4.367 4.320 -0.000 0.000 0.209 245 K C 1.565 178.166 176.600 0.002 0.000 1.065 245 K CA 0.784 57.073 56.287 0.003 0.000 0.946 245 K CB 0.180 32.681 32.500 0.003 0.000 1.069 245 K HN 0.450 nan 8.250 nan 0.000 0.472 246 N N -0.824 117.877 118.700 0.002 0.000 2.205 246 N HA 0.131 4.871 4.740 -0.000 0.000 0.201 246 N C 0.590 176.101 175.510 0.001 0.000 1.128 246 N CA 0.517 53.568 53.050 0.001 0.000 0.867 246 N CB 0.937 39.425 38.487 0.001 0.000 0.996 246 N HN 0.348 nan 8.380 nan 0.000 0.503 247 G N -0.776 108.025 108.800 0.001 0.000 2.225 247 G HA2 -0.145 3.814 3.960 -0.000 0.000 0.267 247 G HA3 -0.145 3.814 3.960 -0.000 0.000 0.267 247 G C 0.140 175.039 174.900 -0.001 0.000 1.024 247 G CA 0.317 45.417 45.100 0.001 0.000 0.784 247 G HN 0.832 nan 8.290 nan 0.000 0.507 248 A N -0.609 122.210 122.820 -0.001 0.000 2.295 248 A HA 0.816 5.136 4.320 -0.000 0.000 0.318 248 A C 0.544 178.126 177.584 -0.003 0.000 1.134 248 A CA -0.711 51.324 52.037 -0.003 0.000 0.827 248 A CB 0.792 19.791 19.000 -0.002 0.000 1.136 248 A HN 0.677 nan 8.150 nan 0.000 0.493 249 I N 1.693 122.259 120.570 -0.008 0.000 2.496 249 I HA 0.065 4.235 4.170 -0.000 0.000 0.285 249 I C 1.091 177.208 176.117 0.000 0.000 1.080 249 I CA -0.026 61.269 61.300 -0.007 0.000 1.404 249 I CB 1.159 39.145 38.000 -0.023 0.000 1.403 249 I HN 0.850 nan 8.210 nan 0.000 0.539 250 K N 3.953 124.358 120.400 0.009 0.000 2.076 250 K HA -0.043 4.276 4.320 -0.000 0.000 0.204 250 K C 0.552 177.166 176.600 0.022 0.000 1.051 250 K CA 0.930 57.226 56.287 0.014 0.000 0.949 250 K CB -0.020 32.489 32.500 0.016 0.000 0.726 250 K HN 0.658 nan 8.250 nan 0.000 0.443 251 N N 0.938 119.661 118.700 0.038 0.000 3.114 251 N HA 0.091 4.830 4.740 -0.000 0.000 0.289 251 N C -2.345 173.200 175.510 0.058 0.000 1.519 251 N CA -1.472 51.614 53.050 0.061 0.000 1.026 251 N CB 0.870 39.416 38.487 0.098 0.000 1.306 251 N HN -0.012 nan 8.380 nan 0.000 0.495 252 P HA -0.035 nan 4.420 nan 0.000 0.231 252 P C 0.336 177.633 177.300 -0.005 0.000 1.168 252 P CA 0.445 63.531 63.100 -0.023 0.000 0.779 252 P CB 0.302 31.986 31.700 -0.026 0.000 0.844 253 S N -0.768 114.949 115.700 0.029 0.000 2.655 253 S HA 0.303 4.773 4.470 -0.000 0.000 0.265 253 S C 1.375 176.020 174.600 0.076 0.000 1.240 253 S CA -0.622 57.600 58.200 0.037 0.000 0.986 253 S CB 0.498 63.716 63.200 0.030 0.000 0.985 253 S HN -0.157 nan 8.310 nan 0.000 0.562 254 M N 1.167 120.806 119.600 0.065 0.000 2.506 254 M HA -0.031 4.449 4.480 -0.000 0.000 0.260 254 M C 2.136 178.477 176.300 0.067 0.000 1.104 254 M CA 0.811 56.162 55.300 0.085 0.000 1.112 254 M CB -0.469 32.166 32.600 0.059 0.000 1.401 254 M HN 0.923 nan 8.290 nan 0.000 0.473 255 S N 0.017 115.745 115.700 0.047 0.000 2.446 255 S HA 0.011 4.481 4.470 -0.000 0.000 0.225 255 S C 1.695 176.312 174.600 0.027 0.000 1.016 255 S CA 0.463 58.681 58.200 0.029 0.000 0.943 255 S CB -0.081 63.131 63.200 0.020 0.000 0.786 255 S HN 0.427 nan 8.310 nan 0.000 0.508 256 K N -0.663 119.767 120.400 0.050 0.000 2.348 256 K HA 0.202 4.522 4.320 -0.000 0.000 0.194 256 K C -0.577 176.069 176.600 0.076 0.000 1.052 256 K CA 0.027 56.343 56.287 0.048 0.000 1.004 256 K CB 0.267 32.798 32.500 0.050 0.000 0.873 256 K HN 0.440 nan 8.250 nan 0.000 0.523 257 Y N 2.438 122.729 120.300 -0.014 0.000 2.417 257 Y HA 0.206 4.755 4.550 -0.000 0.000 0.336 257 Y C -0.596 175.294 175.900 -0.016 0.000 0.961 257 Y CA -1.401 56.688 58.100 -0.018 0.000 1.215 257 Y CB 0.428 38.878 38.460 -0.017 0.000 1.120 257 Y HN -0.159 nan 8.280 nan 0.000 0.499 258 I N 8.190 128.542 120.570 -0.363 0.000 2.371 258 I HA 0.260 4.430 4.170 -0.000 0.000 0.290 258 I C 0.253 176.193 176.117 -0.296 0.000 1.028 258 I CA -0.535 60.617 61.300 -0.247 0.000 1.345 258 I CB 0.239 38.129 38.000 -0.184 0.000 1.407 258 I HN 0.602 nan 8.210 nan 0.000 0.501 259 I N 4.661 125.159 120.570 -0.121 0.000 2.892 259 I HA 0.646 4.815 4.170 -0.000 0.000 0.306 259 I C -2.689 173.407 176.117 -0.035 0.000 1.078 259 I CA -2.580 58.682 61.300 -0.063 0.000 1.032 259 I CB 1.867 39.886 38.000 0.031 0.000 1.229 259 I HN 0.209 nan 8.210 nan 0.000 0.435 260 P HA 0.038 nan 4.420 nan 0.000 0.262 260 P C -0.430 176.867 177.300 -0.005 0.000 1.182 260 P CA 0.306 63.399 63.100 -0.011 0.000 0.761 260 P CB 0.637 32.337 31.700 -0.000 0.000 0.795 261 S N 2.117 117.813 115.700 -0.007 0.000 2.738 261 S HA 0.162 4.632 4.470 -0.000 0.000 0.284 261 S C 1.486 176.085 174.600 -0.002 0.000 1.146 261 S CA -0.537 57.661 58.200 -0.003 0.000 0.997 261 S CB 0.349 63.545 63.200 -0.006 0.000 1.081 261 S HN 0.529 nan 8.310 nan 0.000 0.553 262 N N 1.390 120.090 118.700 -0.001 0.000 2.396 262 N HA -0.058 4.682 4.740 -0.000 0.000 0.180 262 N C 1.093 176.602 175.510 -0.002 0.000 1.028 262 N CA 0.728 53.777 53.050 -0.002 0.000 0.893 262 N CB -0.408 38.078 38.487 -0.002 0.000 0.967 262 N HN 0.566 nan 8.380 nan 0.000 0.440 263 R N 0.001 120.499 120.500 -0.002 0.000 2.299 263 R HA 0.121 4.460 4.340 -0.000 0.000 0.197 263 R C 0.369 176.667 176.300 -0.002 0.000 0.971 263 R CA 0.506 56.605 56.100 -0.002 0.000 1.030 263 R CB 0.232 30.531 30.300 -0.003 0.000 0.932 263 R HN 0.311 nan 8.270 nan 0.000 0.477 264 D N 0.335 120.733 120.400 -0.003 0.000 2.355 264 D HA 0.017 4.657 4.640 -0.000 0.000 0.206 264 D C 0.418 176.718 176.300 0.000 0.000 1.010 264 D CA 0.337 54.335 54.000 -0.004 0.000 0.875 264 D CB 0.505 41.300 40.800 -0.008 0.000 0.966 264 D HN -0.105 nan 8.370 nan 0.000 0.512 265 V N 4.680 124.594 119.914 0.001 0.000 2.599 265 V HA 0.056 4.176 4.120 -0.000 0.000 0.300 265 V C -1.625 174.473 176.094 0.006 0.000 1.034 265 V CA -0.535 61.767 62.300 0.003 0.000 1.115 265 V CB 0.717 32.539 31.823 -0.001 0.000 0.934 265 V HN 0.083 nan 8.190 nan 0.000 0.485 266 P HA 0.329 nan 4.420 nan 0.000 0.283 266 P C -0.560 176.755 177.300 0.025 0.000 1.278 266 P CA -0.884 62.229 63.100 0.021 0.000 0.834 266 P CB 0.956 32.672 31.700 0.027 0.000 1.150 267 E N 0.549 120.774 120.200 0.042 0.000 2.493 267 E HA 0.109 4.459 4.350 -0.000 0.000 0.255 267 E C -0.146 176.497 176.600 0.071 0.000 0.999 267 E CA 0.179 56.609 56.400 0.051 0.000 0.934 267 E CB 0.097 29.865 29.700 0.113 0.000 0.940 267 E HN 0.265 nan 8.360 nan 0.000 0.473 268 I N 3.588 124.150 120.570 -0.013 0.000 2.378 268 I HA 0.199 4.369 4.170 -0.000 0.000 0.291 268 I C -0.378 175.665 176.117 -0.123 0.000 0.992 268 I CA -0.624 60.675 61.300 -0.002 0.000 1.154 268 I CB 1.059 39.047 38.000 -0.019 0.000 1.315 268 I HN 0.492 nan 8.210 nan 0.000 0.448 269 H N 3.131 122.211 119.070 0.017 0.000 2.685 269 H HA 0.348 4.903 4.556 -0.000 0.000 0.307 269 H C 0.094 175.441 175.328 0.032 0.000 1.017 269 H CA -0.345 55.714 56.048 0.018 0.000 1.237 269 H CB 1.226 30.997 29.762 0.014 0.000 1.409 269 H HN 0.553 nan 8.280 nan 0.000 0.488 270 S N 3.476 119.221 115.700 0.076 0.000 2.554 270 S HA 0.593 5.063 4.470 -0.000 0.000 0.278 270 S C -0.030 174.626 174.600 0.093 0.000 1.242 270 S CA -0.800 57.453 58.200 0.088 0.000 1.051 270 S CB 1.091 64.311 63.200 0.033 0.000 0.986 270 S HN 0.488 nan 8.310 nan 0.000 0.502 271 I N 2.432 123.073 120.570 0.118 0.000 2.468 271 I HA 0.229 4.399 4.170 -0.000 0.000 0.285 271 I C -1.384 174.794 176.117 0.102 0.000 1.039 271 I CA -0.847 60.507 61.300 0.090 0.000 1.074 271 I CB 1.724 39.767 38.000 0.072 0.000 1.228 271 I HN 0.441 nan 8.210 nan 0.000 0.436 272 L N 7.778 129.042 121.223 0.067 0.000 2.295 272 L HA 0.316 4.656 4.340 -0.000 0.000 0.288 272 L C 0.065 176.968 176.870 0.056 0.000 1.079 272 L CA -0.080 54.798 54.840 0.062 0.000 0.830 272 L CB 0.847 42.923 42.059 0.028 0.000 1.200 272 L HN 0.249 nan 8.230 nan 0.000 0.438 273 V N 3.589 123.547 119.914 0.074 0.000 2.567 273 V HA 0.356 4.476 4.120 -0.000 0.000 0.289 273 V C 0.380 176.510 176.094 0.059 0.000 1.049 273 V CA -0.742 61.593 62.300 0.059 0.000 0.969 273 V CB 1.576 33.436 31.823 0.062 0.000 0.995 273 V HN 0.688 nan 8.190 nan 0.000 0.471 274 E N 2.056 122.283 120.200 0.044 0.000 2.235 274 E HA 0.761 5.110 4.350 -0.000 0.000 0.265 274 E C -0.808 175.820 176.600 0.046 0.000 0.940 274 E CA -0.552 55.874 56.400 0.044 0.000 0.819 274 E CB 2.125 31.843 29.700 0.031 0.000 1.206 274 E HN 0.812 nan 8.360 nan 0.000 0.409 275 S N 0.658 116.390 115.700 0.053 0.000 2.579 275 S HA 0.465 4.935 4.470 -0.000 0.000 0.272 275 S C -0.791 173.841 174.600 0.053 0.000 1.141 275 S CA -1.155 57.077 58.200 0.053 0.000 0.843 275 S CB 1.991 65.235 63.200 0.074 0.000 1.122 275 S HN 0.325 nan 8.310 nan 0.000 0.468 276 E N 0.011 120.239 120.200 0.047 0.000 2.243 276 E HA 0.676 5.026 4.350 -0.000 0.000 0.260 276 E C 0.511 177.142 176.600 0.050 0.000 0.985 276 E CA -0.388 56.039 56.400 0.046 0.000 0.858 276 E CB 1.220 30.941 29.700 0.035 0.000 1.210 276 E HN 1.576 nan 8.360 nan 0.000 0.411 277 G N 0.446 109.273 108.800 0.045 0.000 2.288 277 G HA2 -0.003 3.956 3.960 -0.000 0.000 0.205 277 G HA3 -0.003 3.956 3.960 -0.000 0.000 0.205 277 G C 0.690 175.616 174.900 0.044 0.000 1.071 277 G CA 0.313 45.440 45.100 0.045 0.000 0.788 277 G HN 0.944 nan 8.290 nan 0.000 0.491 278 G N 0.437 109.255 108.800 0.031 0.000 2.564 278 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.309 278 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.309 278 G C -0.294 174.623 174.900 0.029 0.000 1.320 278 G CA 1.093 46.200 45.100 0.013 0.000 0.941 278 G HN 1.101 nan 8.290 nan 0.000 0.543 279 P HA 0.228 nan 4.420 nan 0.000 0.264 279 P C 1.182 178.422 177.300 -0.100 0.000 1.259 279 P CA 1.164 64.257 63.100 -0.012 0.000 0.841 279 P CB 0.301 32.032 31.700 0.053 0.000 1.232 280 G N 2.663 111.415 108.800 -0.080 0.000 2.570 280 G HA2 0.214 4.174 3.960 -0.000 0.000 0.276 280 G HA3 0.214 4.174 3.960 -0.000 0.000 0.276 280 G C -2.219 172.583 174.900 -0.162 0.000 1.346 280 G CA -1.135 43.884 45.100 -0.135 0.000 1.034 280 G HN 0.031 nan 8.290 nan 0.000 0.512 281 P HA 0.066 nan 4.420 nan 0.000 0.264 281 P C -0.495 176.829 177.300 0.040 0.000 1.236 281 P CA 0.302 63.304 63.100 -0.163 0.000 0.811 281 P CB -0.255 31.412 31.700 -0.056 0.000 0.840 282 F N 2.744 122.651 119.950 -0.071 0.000 2.953 282 F HA -0.218 4.309 4.527 -0.000 0.000 0.292 282 F C 1.514 177.294 175.800 -0.034 0.000 0.747 282 F CA 1.391 59.364 58.000 -0.045 0.000 1.222 282 F CB -2.480 36.494 39.000 -0.043 0.000 1.457 282 F HN 0.595 nan 8.300 nan 0.000 0.383 283 G N -1.130 107.708 108.800 0.064 0.000 2.175 283 G HA2 0.096 4.056 3.960 -0.000 0.000 0.244 283 G HA3 0.096 4.056 3.960 -0.000 0.000 0.244 283 G C 0.326 175.258 174.900 0.054 0.000 0.982 283 G CA 0.026 45.156 45.100 0.050 0.000 0.641 283 G HN 1.561 nan 8.290 nan 0.000 0.527 284 A N 0.136 122.991 122.820 0.060 0.000 2.407 284 A HA 0.713 5.033 4.320 -0.000 0.000 0.248 284 A C 0.564 178.158 177.584 0.017 0.000 1.082 284 A CA 1.022 53.084 52.037 0.041 0.000 0.785 284 A CB 0.449 19.473 19.000 0.040 0.000 1.020 284 A HN 1.268 nan 8.150 nan 0.000 0.489 285 K N 1.019 121.431 120.400 0.020 0.000 2.399 285 K HA 0.706 5.026 4.320 -0.000 0.000 0.260 285 K C 0.335 176.937 176.600 0.002 0.000 1.049 285 K CA -0.454 55.839 56.287 0.010 0.000 0.890 285 K CB 0.760 33.277 32.500 0.029 0.000 1.430 285 K HN 0.777 nan 8.250 nan 0.000 0.459 286 G N -0.446 108.350 108.800 -0.006 0.000 2.690 286 G HA2 0.269 4.228 3.960 -0.000 0.000 0.239 286 G HA3 0.269 4.228 3.960 -0.000 0.000 0.239 286 G C 0.116 175.015 174.900 -0.002 0.000 1.233 286 G CA -0.096 44.999 45.100 -0.008 0.000 0.847 286 G HN 0.466 nan 8.290 nan 0.000 0.588 287 V N 0.461 120.355 119.914 -0.034 0.000 3.605 287 V HA 0.186 4.306 4.120 -0.000 0.000 0.262 287 V C 2.058 178.082 176.094 -0.118 0.000 1.741 287 V CA 1.438 63.696 62.300 -0.069 0.000 1.097 287 V CB -0.390 31.378 31.823 -0.091 0.000 0.934 287 V HN 0.990 nan 8.190 nan 0.000 0.373 288 G N 0.381 109.123 108.800 -0.098 0.000 2.514 288 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 288 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 288 G C 1.105 175.919 174.900 -0.143 0.000 1.198 288 G CA 1.668 46.704 45.100 -0.107 0.000 0.780 288 G HN 0.607 nan 8.290 nan 0.000 0.565 289 E N 0.305 120.389 120.200 -0.193 0.000 2.190 289 E HA 0.002 4.352 4.350 -0.000 0.000 0.191 289 E C -0.387 175.972 176.600 -0.402 0.000 0.978 289 E CA 0.081 56.286 56.400 -0.325 0.000 0.839 289 E CB 0.056 29.475 29.700 -0.468 0.000 0.787 289 E HN 0.340 nan 8.360 nan 0.000 0.473 290 P HA -0.092 nan 4.420 nan 0.000 0.228 290 P C 0.584 177.864 177.300 -0.034 0.000 1.151 290 P CA 0.979 63.957 63.100 -0.204 0.000 0.770 290 P CB 0.108 31.779 31.700 -0.049 0.000 0.786 291 A N -1.247 121.498 122.820 -0.124 0.000 2.169 291 A HA -0.002 4.318 4.320 -0.000 0.000 0.212 291 A C 1.816 179.371 177.584 -0.049 0.000 1.153 291 A CA 0.838 52.789 52.037 -0.142 0.000 0.756 291 A CB -0.891 17.961 19.000 -0.246 0.000 0.813 291 A HN 0.229 nan 8.150 nan 0.000 0.471 292 L N -1.551 119.616 121.223 -0.093 0.000 2.577 292 L HA 0.335 4.675 4.340 -0.000 0.000 0.225 292 L C 1.803 178.588 176.870 -0.141 0.000 1.053 292 L CA 0.890 55.669 54.840 -0.102 0.000 0.866 292 L CB -0.343 41.644 42.059 -0.120 0.000 1.132 292 L HN 0.268 nan 8.230 nan 0.000 0.486 293 I N 2.032 122.501 120.570 -0.168 0.000 2.069 293 I HA -0.191 3.979 4.170 -0.000 0.000 0.237 293 I C -0.239 175.803 176.117 -0.124 0.000 1.053 293 I CA 1.888 63.079 61.300 -0.182 0.000 1.311 293 I CB -1.975 35.911 38.000 -0.190 0.000 1.030 293 I HN 0.264 nan 8.210 nan 0.000 0.398 294 P HA -0.227 nan 4.420 nan 0.000 0.218 294 P C 1.751 179.024 177.300 -0.044 0.000 1.148 294 P CA 1.705 64.779 63.100 -0.043 0.000 0.822 294 P CB -0.176 31.494 31.700 -0.050 0.000 0.784 295 M N -0.310 119.267 119.600 -0.038 0.000 2.213 295 M HA -0.085 4.395 4.480 -0.000 0.000 0.263 295 M C 2.019 178.290 176.300 -0.048 0.000 1.062 295 M CA 1.512 56.796 55.300 -0.027 0.000 1.105 295 M CB -1.270 31.324 32.600 -0.009 0.000 1.385 295 M HN -0.216 nan 8.290 nan 0.000 0.417 296 I N 1.253 121.753 120.570 -0.117 0.000 2.090 296 I HA -0.192 3.978 4.170 -0.000 0.000 0.236 296 I C -0.485 175.603 176.117 -0.048 0.000 1.064 296 I CA 1.477 62.691 61.300 -0.144 0.000 1.324 296 I CB -2.133 35.615 38.000 -0.420 0.000 1.044 296 I HN 0.234 nan 8.210 nan 0.000 0.399 297 P HA -0.075 nan 4.420 nan 0.000 0.239 297 P C 0.969 178.278 177.300 0.015 0.000 1.184 297 P CA 1.261 64.362 63.100 0.002 0.000 0.760 297 P CB 0.103 31.803 31.700 -0.000 0.000 0.884 298 A N 0.061 122.883 122.820 0.004 0.000 1.878 298 A HA -0.001 4.319 4.320 -0.000 0.000 0.213 298 A C 2.324 179.923 177.584 0.024 0.000 1.192 298 A CA 0.995 53.039 52.037 0.012 0.000 0.619 298 A CB -1.259 17.743 19.000 0.003 0.000 0.837 298 A HN 0.036 nan 8.150 nan 0.000 0.446 299 V N -0.070 119.859 119.914 0.025 0.000 2.427 299 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 299 V C 2.562 178.681 176.094 0.042 0.000 1.051 299 V CA 1.824 64.143 62.300 0.031 0.000 1.048 299 V CB -0.761 31.082 31.823 0.033 0.000 0.666 299 V HN 0.342 nan 8.190 nan 0.000 0.456 300 V N 0.549 120.496 119.914 0.054 0.000 2.255 300 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 300 V C 2.764 178.922 176.094 0.107 0.000 1.051 300 V CA 2.291 64.639 62.300 0.080 0.000 1.018 300 V CB -1.252 30.629 31.823 0.095 0.000 0.641 300 V HN 0.561 nan 8.190 nan 0.000 0.445 301 A N -0.028 122.841 122.820 0.082 0.000 1.883 301 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 301 A C 2.463 180.091 177.584 0.074 0.000 1.186 301 A CA 2.435 54.518 52.037 0.076 0.000 0.624 301 A CB -1.018 18.011 19.000 0.048 0.000 0.822 301 A HN 0.628 nan 8.150 nan 0.000 0.444 302 A N -0.010 122.844 122.820 0.057 0.000 1.903 302 A HA -0.194 4.125 4.320 -0.000 0.000 0.219 302 A C 2.139 179.763 177.584 0.067 0.000 1.191 302 A CA 1.820 53.887 52.037 0.049 0.000 0.638 302 A CB -0.716 18.306 19.000 0.036 0.000 0.823 302 A HN 0.543 nan 8.150 nan 0.000 0.451 303 I N -0.605 120.015 120.570 0.085 0.000 2.315 303 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 303 I C 2.460 178.696 176.117 0.197 0.000 1.117 303 I CA 1.505 62.874 61.300 0.116 0.000 1.404 303 I CB -0.533 37.511 38.000 0.073 0.000 1.071 303 I HN 0.459 nan 8.210 nan 0.000 0.419 304 E N 0.634 120.964 120.200 0.218 0.000 2.077 304 E HA -0.289 4.061 4.350 -0.000 0.000 0.193 304 E C 1.653 178.306 176.600 0.089 0.000 0.989 304 E CA 1.727 58.234 56.400 0.177 0.000 0.800 304 E CB -0.164 29.614 29.700 0.131 0.000 0.746 304 E HN 0.464 nan 8.360 nan 0.000 0.452 305 D N 0.482 120.926 120.400 0.073 0.000 2.097 305 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 305 D C 1.932 178.258 176.300 0.044 0.000 0.984 305 D CA 1.514 55.540 54.000 0.044 0.000 0.826 305 D CB -0.052 40.770 40.800 0.036 0.000 0.973 305 D HN 0.123 nan 8.370 nan 0.000 0.460 306 A N -0.175 122.679 122.820 0.055 0.000 1.972 306 A HA -0.032 4.287 4.320 -0.000 0.000 0.219 306 A C 2.236 179.852 177.584 0.054 0.000 1.169 306 A CA 1.055 53.121 52.037 0.049 0.000 0.635 306 A CB -0.512 18.518 19.000 0.050 0.000 0.810 306 A HN 0.401 nan 8.150 nan 0.000 0.446 307 L N -1.662 119.607 121.223 0.078 0.000 2.590 307 L HA 0.262 4.602 4.340 -0.000 0.000 0.227 307 L C 1.341 178.232 176.870 0.036 0.000 1.099 307 L CA 0.355 55.240 54.840 0.075 0.000 0.872 307 L CB -0.094 42.051 42.059 0.143 0.000 1.088 307 L HN 0.522 nan 8.230 nan 0.000 0.479 308 G N 1.697 110.511 108.800 0.023 0.000 2.333 308 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.296 308 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.296 308 G C -0.078 174.791 174.900 -0.052 0.000 1.059 308 G CA 0.509 45.603 45.100 -0.009 0.000 1.050 308 G HN 0.290 nan 8.290 nan 0.000 0.508 309 T N -0.113 114.384 114.554 -0.096 0.000 2.957 309 T HA 0.522 4.872 4.350 -0.000 0.000 0.336 309 T C -0.326 174.168 174.700 -0.343 0.000 1.462 309 T CA -1.076 60.882 62.100 -0.237 0.000 1.073 309 T CB 1.581 70.242 68.868 -0.344 0.000 1.319 309 T HN 0.365 nan 8.240 nan 0.000 0.485 310 R N 1.095 121.393 120.500 -0.337 0.000 2.410 310 R HA 0.649 4.988 4.340 -0.000 0.000 0.288 310 R C -1.143 174.898 176.300 -0.433 0.000 1.051 310 R CA -0.529 55.422 56.100 -0.249 0.000 1.021 310 R CB 0.215 30.450 30.300 -0.108 0.000 1.032 310 R HN 0.492 nan 8.270 nan 0.000 0.481 311 F N -0.482 119.503 119.950 0.059 0.000 2.547 311 F HA 0.250 4.777 4.527 -0.000 0.000 0.316 311 F C 1.042 176.903 175.800 0.101 0.000 1.121 311 F CA -0.606 57.446 58.000 0.087 0.000 0.911 311 F CB 2.251 41.295 39.000 0.073 0.000 1.179 311 F HN 0.530 nan 8.300 nan 0.000 0.443 312 T N -2.561 112.221 114.554 0.379 0.000 3.111 312 T HA 0.313 4.663 4.350 -0.000 0.000 0.284 312 T C -0.471 174.244 174.700 0.026 0.000 0.983 312 T CA -0.078 62.136 62.100 0.190 0.000 0.900 312 T CB -0.496 68.447 68.868 0.125 0.000 1.132 312 T HN 0.450 nan 8.240 nan 0.000 0.531 313 H N 2.048 121.210 119.070 0.154 0.000 2.689 313 H HA 0.612 5.168 4.556 -0.000 0.000 0.346 313 H C -0.099 175.263 175.328 0.056 0.000 1.037 313 H CA -0.607 55.500 56.048 0.099 0.000 1.234 313 H CB 1.719 31.534 29.762 0.089 0.000 1.572 313 H HN 0.281 nan 8.280 nan 0.000 0.524 314 T N 1.386 116.011 114.554 0.118 0.000 2.929 314 T HA 0.585 4.935 4.350 -0.000 0.000 0.284 314 T C -2.217 172.475 174.700 -0.014 0.000 1.014 314 T CA -1.731 60.394 62.100 0.041 0.000 1.051 314 T CB 1.615 70.525 68.868 0.070 0.000 1.028 314 T HN 0.383 nan 8.240 nan 0.000 0.485 315 P HA 0.495 nan 4.420 nan 0.000 0.282 315 P C -0.814 176.425 177.300 -0.102 0.000 1.259 315 P CA -0.842 62.197 63.100 -0.101 0.000 0.826 315 P CB 1.051 32.663 31.700 -0.145 0.000 1.064 316 I N 2.472 122.957 120.570 -0.141 0.000 2.276 316 I HA 0.129 4.298 4.170 -0.000 0.000 0.290 316 I C 0.645 176.656 176.117 -0.176 0.000 1.109 316 I CA -0.383 60.774 61.300 -0.239 0.000 1.229 316 I CB 0.210 37.984 38.000 -0.376 0.000 1.452 316 I HN 0.113 nan 8.210 nan 0.000 0.497 317 M N 7.306 126.825 119.600 -0.136 0.000 2.369 317 M HA 0.362 4.842 4.480 -0.000 0.000 0.291 317 M C -1.484 174.767 176.300 -0.083 0.000 1.178 317 M CA -2.817 52.425 55.300 -0.097 0.000 0.996 317 M CB -0.356 32.200 32.600 -0.073 0.000 1.472 317 M HN 0.017 nan 8.290 nan 0.000 0.496 318 P HA -0.152 nan 4.420 nan 0.000 0.220 318 P C 0.963 178.250 177.300 -0.023 0.000 1.148 318 P CA 1.579 64.656 63.100 -0.037 0.000 0.803 318 P CB 0.019 31.701 31.700 -0.030 0.000 0.782 319 K N -0.739 119.647 120.400 -0.024 0.000 2.103 319 K HA -0.099 4.221 4.320 -0.000 0.000 0.204 319 K C 1.433 178.034 176.600 0.003 0.000 1.052 319 K CA 1.491 57.772 56.287 -0.009 0.000 0.945 319 K CB -0.799 31.694 32.500 -0.012 0.000 0.722 319 K HN 0.007 nan 8.250 nan 0.000 0.443 320 D N 1.206 121.600 120.400 -0.011 0.000 2.178 320 D HA -0.076 4.563 4.640 -0.000 0.000 0.202 320 D C 2.038 178.377 176.300 0.066 0.000 0.974 320 D CA 0.814 54.824 54.000 0.017 0.000 0.841 320 D CB 0.064 40.835 40.800 -0.049 0.000 0.953 320 D HN 0.184 nan 8.370 nan 0.000 0.478 321 I N 1.087 121.665 120.570 0.014 0.000 2.072 321 I HA -0.205 3.965 4.170 -0.000 0.000 0.235 321 I C 2.697 178.867 176.117 0.088 0.000 1.058 321 I CA 0.725 62.063 61.300 0.063 0.000 1.320 321 I CB -1.234 36.772 38.000 0.010 0.000 1.047 321 I HN -0.102 nan 8.210 nan 0.000 0.397 322 V N 1.657 121.599 119.914 0.046 0.000 2.317 322 V HA -0.328 3.792 4.120 -0.000 0.000 0.251 322 V C 2.825 178.947 176.094 0.047 0.000 1.065 322 V CA 2.041 64.364 62.300 0.039 0.000 1.049 322 V CB -1.312 30.523 31.823 0.021 0.000 0.651 322 V HN 0.523 nan 8.190 nan 0.000 0.450 323 A N -0.254 122.598 122.820 0.054 0.000 1.933 323 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 323 A C 2.359 179.981 177.584 0.063 0.000 1.175 323 A CA 1.965 54.033 52.037 0.051 0.000 0.628 323 A CB -0.644 18.387 19.000 0.051 0.000 0.814 323 A HN 0.612 nan 8.150 nan 0.000 0.444 324 A N -0.820 122.067 122.820 0.112 0.000 2.066 324 A HA 0.192 4.512 4.320 -0.000 0.000 0.218 324 A C 2.110 179.727 177.584 0.054 0.000 1.157 324 A CA 1.387 53.482 52.037 0.096 0.000 0.670 324 A CB -0.479 18.654 19.000 0.223 0.000 0.804 324 A HN 0.311 nan 8.150 nan 0.000 0.453 325 V N 0.297 120.249 119.914 0.063 0.000 2.273 325 V HA -0.154 3.966 4.120 -0.000 0.000 0.242 325 V C 2.365 178.472 176.094 0.023 0.000 1.035 325 V CA 1.795 64.120 62.300 0.041 0.000 1.013 325 V CB -0.518 31.331 31.823 0.043 0.000 0.652 325 V HN 0.364 nan 8.190 nan 0.000 0.452 326 K N 1.041 121.454 120.400 0.022 0.000 2.147 326 K HA -0.024 4.296 4.320 -0.000 0.000 0.205 326 K C 1.812 178.417 176.600 0.008 0.000 1.049 326 K CA 1.408 57.703 56.287 0.013 0.000 0.936 326 K CB -0.750 31.758 32.500 0.013 0.000 0.722 326 K HN 0.459 nan 8.250 nan 0.000 0.446 327 A N 1.296 124.120 122.820 0.007 0.000 2.281 327 A HA -0.029 4.290 4.320 -0.000 0.000 0.231 327 A C 1.233 178.812 177.584 -0.008 0.000 1.317 327 A CA 0.458 52.493 52.037 -0.002 0.000 0.959 327 A CB -0.222 18.775 19.000 -0.005 0.000 0.900 327 A HN 0.354 nan 8.150 nan 0.000 0.497 328 Q N -0.965 118.832 119.800 -0.004 0.000 2.237 328 Q HA 0.062 4.402 4.340 -0.000 0.000 0.254 328 Q C -0.453 175.545 176.000 -0.004 0.000 0.771 328 Q CA -0.334 55.464 55.803 -0.008 0.000 0.958 328 Q CB 0.419 29.152 28.738 -0.008 0.000 1.202 328 Q HN 0.714 nan 8.270 nan 0.000 0.492 329 E N 2.986 123.186 120.200 -0.000 0.000 2.900 329 E HA -0.104 4.246 4.350 -0.000 0.000 0.259 329 E C -0.170 176.429 176.600 -0.001 0.000 0.918 329 E CA 0.459 56.859 56.400 0.000 0.000 0.960 329 E CB 0.439 30.140 29.700 0.002 0.000 0.908 329 E HN -0.012 nan 8.360 nan 0.000 0.511 330 K N 0.000 120.399 120.400 -0.001 0.000 2.780 330 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 330 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 330 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 330 K HN 0.000 nan 8.250 nan 0.000 0.543