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 3dhw_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIKLSNITKV FHQGTRTIQA LNNVSLHVPA GQIYGVIGAS GAGKSTLIRC DATA SEQUENCE VNLLERPTEG SVLVDGQELT TLSESELTKA RRQIGMIFQH FNLLSSRTVF DATA SEQUENCE GNVALPLELD NTPKDEVKRR VTELLSLVGL GDKHDSYPSN LSGGQKQRVA DATA SEQUENCE IARALASNPK VLLCDEATSA LDPATTRSIL ELLKDINRRL GLTILLITHE DATA SEQUENCE MDVVKRICDC VAVISNGELI EQDTVSEVFS HPKTPLAQKF IQSTLHLDIP DATA SEQUENCE EDYQERLQAE PFTDCVPMLR LEFTGQSVDA PLLSETARRF NVNNNIISAQ DATA SEQUENCE MDYAGGVKFG IMLTEMHGTQ QDTQAAIAWL QEHHVKVEVL GYV 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 0.000 176.276 176.300 -0.040 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 I N 1.678 122.214 120.570 -0.056 0.000 2.598 2 I HA 0.309 4.480 4.170 0.000 0.000 0.277 2 I C -1.381 174.670 176.117 -0.110 0.000 1.179 2 I CA -0.208 61.042 61.300 -0.083 0.000 1.081 2 I CB 0.962 38.905 38.000 -0.094 0.000 1.272 2 I HN 0.083 nan 8.210 nan 0.000 0.471 3 K N 8.121 128.456 120.400 -0.109 0.000 2.323 3 K HA 0.656 4.976 4.320 0.000 0.000 0.259 3 K C -1.853 174.675 176.600 -0.119 0.000 0.947 3 K CA -0.654 55.550 56.287 -0.139 0.000 0.819 3 K CB 1.455 33.865 32.500 -0.149 0.000 1.109 3 K HN 0.635 nan 8.250 nan 0.000 0.429 4 L N 3.405 124.552 121.223 -0.126 0.000 2.322 4 L HA 0.466 4.806 4.340 0.000 0.000 0.281 4 L C -0.715 176.099 176.870 -0.093 0.000 1.014 4 L CA -0.690 54.093 54.840 -0.096 0.000 0.815 4 L CB 1.970 43.975 42.059 -0.089 0.000 1.247 4 L HN 0.753 nan 8.230 nan 0.000 0.421 5 S N 1.239 116.894 115.700 -0.075 0.000 2.548 5 S HA 0.424 4.894 4.470 0.000 0.000 0.276 5 S C -0.259 174.312 174.600 -0.048 0.000 1.129 5 S CA -0.963 57.196 58.200 -0.068 0.000 0.931 5 S CB 1.697 64.849 63.200 -0.082 0.000 1.068 5 S HN 0.674 nan 8.310 nan 0.000 0.480 6 N N 0.449 119.126 118.700 -0.037 0.000 2.710 6 N HA -0.148 4.592 4.740 0.000 0.000 0.249 6 N C -0.871 174.623 175.510 -0.026 0.000 1.059 6 N CA 0.795 53.829 53.050 -0.027 0.000 0.720 6 N CB -1.229 37.242 38.487 -0.027 0.000 0.983 6 N HN 0.797 nan 8.380 nan 0.000 0.544 7 I N 0.834 121.388 120.570 -0.027 0.000 2.312 7 I HA 0.135 4.305 4.170 0.000 0.000 0.291 7 I C 0.431 176.538 176.117 -0.016 0.000 1.031 7 I CA 0.086 61.370 61.300 -0.026 0.000 1.293 7 I CB 1.229 39.210 38.000 -0.031 0.000 1.403 7 I HN -0.129 nan 8.210 nan 0.000 0.484 8 T N 6.465 121.008 114.554 -0.018 0.000 2.841 8 T HA 0.416 4.766 4.350 0.000 0.000 0.285 8 T C -0.586 174.101 174.700 -0.022 0.000 0.991 8 T CA -0.819 61.275 62.100 -0.010 0.000 0.966 8 T CB 1.768 70.633 68.868 -0.006 0.000 0.962 8 T HN 0.485 nan 8.240 nan 0.000 0.438 9 K N 2.325 122.721 120.400 -0.006 0.000 2.468 9 K HA 0.776 5.097 4.320 0.000 0.000 0.252 9 K C -1.737 174.876 176.600 0.022 0.000 0.932 9 K CA -0.716 55.545 56.287 -0.043 0.000 0.794 9 K CB 2.444 34.886 32.500 -0.096 0.000 1.241 9 K HN 0.420 nan 8.250 nan 0.000 0.428 10 V N 4.331 124.221 119.914 -0.041 0.000 3.040 10 V HA 0.669 4.789 4.120 0.000 0.000 0.312 10 V C -1.760 174.317 176.094 -0.027 0.000 1.115 10 V CA -0.682 61.665 62.300 0.078 0.000 0.998 10 V CB 1.592 33.445 31.823 0.049 0.000 1.042 10 V HN 0.705 nan 8.190 nan 0.000 0.433 11 F N 2.945 122.841 119.950 -0.089 0.000 2.508 11 F HA 0.597 5.124 4.527 0.000 0.000 0.325 11 F C 0.181 175.989 175.800 0.013 0.000 1.090 11 F CA -0.402 57.545 58.000 -0.087 0.000 0.945 11 F CB 1.625 40.613 39.000 -0.020 0.000 1.156 11 F HN 0.508 nan 8.300 nan 0.000 0.463 12 H N 2.828 122.005 119.070 0.178 0.000 2.519 12 H HA 0.218 4.774 4.556 0.000 0.000 0.316 12 H C 0.230 175.616 175.328 0.096 0.000 1.065 12 H CA -0.591 55.520 56.048 0.103 0.000 1.264 12 H CB 1.484 31.278 29.762 0.054 0.000 1.413 12 H HN 0.499 nan 8.280 nan 0.000 0.465 13 Q N 2.763 122.681 119.800 0.197 0.000 2.360 13 Q HA 0.088 4.428 4.340 0.000 0.000 0.202 13 Q C 1.704 177.744 176.000 0.066 0.000 0.915 13 Q CA 0.667 56.536 55.803 0.110 0.000 0.943 13 Q CB 1.084 29.868 28.738 0.076 0.000 1.064 13 Q HN 1.162 nan 8.270 nan 0.000 0.511 14 G N 0.880 109.707 108.800 0.046 0.000 3.444 14 G HA2 -0.454 3.506 3.960 0.000 0.000 0.222 14 G HA3 -0.454 3.506 3.960 0.000 0.000 0.222 14 G C 1.287 176.182 174.900 -0.009 0.000 1.358 14 G CA 1.229 46.331 45.100 0.004 0.000 0.880 14 G HN 0.466 nan 8.290 nan 0.000 0.555 15 T N -0.242 114.318 114.554 0.009 0.000 2.904 15 T HA 0.308 4.658 4.350 0.000 0.000 0.267 15 T C 1.091 175.795 174.700 0.006 0.000 1.059 15 T CA 1.762 63.866 62.100 0.005 0.000 1.137 15 T CB -0.118 68.757 68.868 0.011 0.000 0.879 15 T HN 1.310 nan 8.240 nan 0.000 0.467 16 R N -0.737 119.775 120.500 0.020 0.000 2.781 16 R HA 0.619 4.959 4.340 0.000 0.000 0.269 16 R C -1.834 174.507 176.300 0.070 0.000 1.025 16 R CA -0.930 55.189 56.100 0.032 0.000 0.914 16 R CB 1.033 31.354 30.300 0.034 0.000 1.236 16 R HN -0.079 nan 8.270 nan 0.000 0.465 17 T N 1.525 116.135 114.554 0.092 0.000 2.812 17 T HA 0.456 4.806 4.350 0.000 0.000 0.282 17 T C -1.056 173.732 174.700 0.146 0.000 0.990 17 T CA -0.558 61.660 62.100 0.196 0.000 0.960 17 T CB 1.132 70.117 68.868 0.195 0.000 0.948 17 T HN 0.462 nan 8.240 nan 0.000 0.438 18 I N 3.639 124.308 120.570 0.165 0.000 2.389 18 I HA 0.328 4.498 4.170 0.000 0.000 0.288 18 I C -0.240 175.952 176.117 0.125 0.000 0.999 18 I CA -0.693 60.668 61.300 0.102 0.000 1.129 18 I CB 1.337 39.361 38.000 0.040 0.000 1.288 18 I HN 0.426 nan 8.210 nan 0.000 0.444 19 Q N 5.610 125.462 119.800 0.087 0.000 2.364 19 Q HA 0.412 4.752 4.340 0.000 0.000 0.267 19 Q C 0.057 176.106 176.000 0.082 0.000 0.999 19 Q CA 0.443 56.298 55.803 0.088 0.000 0.886 19 Q CB 1.523 30.295 28.738 0.056 0.000 1.243 19 Q HN 0.865 nan 8.270 nan 0.000 0.415 20 A N 3.214 126.106 122.820 0.121 0.000 1.848 20 A HA 0.343 4.663 4.320 0.000 0.000 0.184 20 A C -0.029 177.608 177.584 0.088 0.000 1.946 20 A CA -0.087 52.016 52.037 0.109 0.000 1.093 20 A CB 0.400 19.544 19.000 0.240 0.000 1.014 20 A HN 0.538 nan 8.150 nan 0.000 0.638 21 L N 1.467 122.751 121.223 0.102 0.000 2.313 21 L HA 0.475 4.815 4.340 0.000 0.000 0.283 21 L C -0.953 175.943 176.870 0.042 0.000 1.013 21 L CA -0.586 54.291 54.840 0.061 0.000 0.816 21 L CB 1.573 43.666 42.059 0.055 0.000 1.236 21 L HN 0.474 nan 8.230 nan 0.000 0.419 22 N N 3.230 121.948 118.700 0.030 0.000 2.443 22 N HA 0.176 4.916 4.740 0.000 0.000 0.269 22 N C -0.270 175.247 175.510 0.011 0.000 0.985 22 N CA -0.353 52.709 53.050 0.021 0.000 0.921 22 N CB 0.682 39.182 38.487 0.021 0.000 1.195 22 N HN 0.501 nan 8.380 nan 0.000 0.492 23 N N 2.696 121.399 118.700 0.005 0.000 2.650 23 N HA -0.182 4.558 4.740 0.000 0.000 0.300 23 N C -1.317 174.192 175.510 -0.002 0.000 1.197 23 N CA 0.933 53.982 53.050 -0.002 0.000 0.746 23 N CB -0.491 37.995 38.487 -0.002 0.000 0.976 23 N HN 0.350 nan 8.380 nan 0.000 0.558 24 V N 0.609 120.520 119.914 -0.005 0.000 2.513 24 V HA 0.800 4.920 4.120 0.000 0.000 0.299 24 V C 0.299 176.383 176.094 -0.017 0.000 1.035 24 V CA -0.825 61.472 62.300 -0.004 0.000 0.889 24 V CB 2.102 33.925 31.823 -0.000 0.000 0.988 24 V HN 0.388 nan 8.190 nan 0.000 0.440 25 S N 5.691 121.384 115.700 -0.012 0.000 2.552 25 S HA 0.762 5.232 4.470 0.000 0.000 0.314 25 S C -0.820 173.765 174.600 -0.025 0.000 1.099 25 S CA -0.417 57.766 58.200 -0.028 0.000 1.070 25 S CB 1.288 64.478 63.200 -0.016 0.000 0.998 25 S HN 0.904 nan 8.310 nan 0.000 0.474 26 L N 3.372 124.552 121.223 -0.072 0.000 2.356 26 L HA 0.491 4.831 4.340 0.000 0.000 0.277 26 L C -0.927 175.865 176.870 -0.130 0.000 0.996 26 L CA -0.278 54.495 54.840 -0.110 0.000 0.822 26 L CB 1.242 43.196 42.059 -0.174 0.000 1.256 26 L HN 0.848 nan 8.230 nan 0.000 0.413 27 H N 4.303 123.271 119.070 -0.170 0.000 2.539 27 H HA 0.574 5.130 4.556 0.000 0.000 0.247 27 H C -1.326 173.895 175.328 -0.178 0.000 1.363 27 H CA -0.593 55.383 56.048 -0.119 0.000 1.371 27 H CB 0.706 30.453 29.762 -0.027 0.000 1.438 27 H HN 0.430 nan 8.280 nan 0.000 0.523 28 V N 6.783 126.624 119.914 -0.121 0.000 2.328 28 V HA 0.171 4.291 4.120 0.000 0.000 0.278 28 V C -1.581 174.510 176.094 -0.005 0.000 1.021 28 V CA -1.505 60.693 62.300 -0.169 0.000 0.838 28 V CB 0.929 32.535 31.823 -0.362 0.000 0.999 28 V HN 0.696 nan 8.190 nan 0.000 0.447 29 P HA 0.089 nan 4.420 nan 0.000 0.316 29 P C -0.256 177.057 177.300 0.022 0.000 1.413 29 P CA 0.246 63.373 63.100 0.045 0.000 0.828 29 P CB 0.740 32.459 31.700 0.032 0.000 1.787 30 A N -3.028 119.803 122.820 0.018 0.000 2.435 30 A HA 0.599 4.919 4.320 0.000 0.000 0.304 30 A C 0.708 178.298 177.584 0.009 0.000 1.064 30 A CA -0.117 51.925 52.037 0.008 0.000 0.727 30 A CB 0.882 19.884 19.000 0.004 0.000 1.284 30 A HN 0.774 nan 8.150 nan 0.000 0.415 31 G N 0.020 108.824 108.800 0.006 0.000 2.189 31 G HA2 -0.230 3.730 3.960 0.000 0.000 0.267 31 G HA3 -0.230 3.730 3.960 0.000 0.000 0.267 31 G C 0.168 175.075 174.900 0.010 0.000 0.975 31 G CA 1.008 46.111 45.100 0.005 0.000 0.644 31 G HN 0.920 nan 8.290 nan 0.000 0.537 32 Q N -0.763 119.051 119.800 0.024 0.000 2.306 32 Q HA 0.680 5.020 4.340 0.000 0.000 0.265 32 Q C -0.381 175.655 176.000 0.060 0.000 1.022 32 Q CA -0.908 54.919 55.803 0.040 0.000 0.853 32 Q CB 1.705 30.477 28.738 0.056 0.000 1.327 32 Q HN 0.333 nan 8.270 nan 0.000 0.449 33 I N 1.972 122.574 120.570 0.054 0.000 2.312 33 I HA 0.208 4.378 4.170 0.000 0.000 0.290 33 I C -0.975 175.202 176.117 0.100 0.000 1.008 33 I CA -0.434 60.902 61.300 0.060 0.000 1.226 33 I CB 0.325 38.337 38.000 0.020 0.000 1.371 33 I HN 0.456 nan 8.210 nan 0.000 0.468 34 Y N 5.247 125.533 120.300 -0.023 0.000 2.341 34 Y HA 0.760 5.310 4.550 0.000 0.000 0.338 34 Y C 0.339 176.226 175.900 -0.022 0.000 0.965 34 Y CA -0.707 57.381 58.100 -0.020 0.000 1.108 34 Y CB 1.725 40.176 38.460 -0.015 0.000 1.180 34 Y HN 0.605 nan 8.280 nan 0.000 0.458 35 G N 3.927 112.630 108.800 -0.162 0.000 2.388 35 G HA2 0.572 4.532 3.960 0.000 0.000 0.330 35 G HA3 0.572 4.532 3.960 0.000 0.000 0.330 35 G C -1.850 173.021 174.900 -0.047 0.000 1.142 35 G CA -0.662 44.405 45.100 -0.056 0.000 0.908 35 G HN 0.548 nan 8.290 nan 0.000 0.473 36 V N 2.492 122.448 119.914 0.069 0.000 2.487 36 V HA 0.568 4.688 4.120 0.000 0.000 0.298 36 V C -0.442 175.668 176.094 0.027 0.000 1.028 36 V CA -0.683 61.668 62.300 0.084 0.000 0.860 36 V CB 1.484 33.383 31.823 0.127 0.000 0.991 36 V HN 0.758 nan 8.190 nan 0.000 0.427 37 I N 3.276 123.854 120.570 0.014 0.000 2.647 37 I HA 0.944 5.114 4.170 0.000 0.000 0.295 37 I C 0.109 176.240 176.117 0.023 0.000 1.078 37 I CA 0.114 61.420 61.300 0.010 0.000 1.048 37 I CB 2.034 40.029 38.000 -0.008 0.000 1.239 37 I HN 0.739 nan 8.210 nan 0.000 0.421 38 G N 4.445 113.271 108.800 0.043 0.000 2.725 38 G HA2 0.746 4.706 3.960 0.000 0.000 0.288 38 G HA3 0.746 4.706 3.960 0.000 0.000 0.288 38 G C -1.306 173.637 174.900 0.072 0.000 1.399 38 G CA -0.434 44.696 45.100 0.050 0.000 0.859 38 G HN 0.891 nan 8.290 nan 0.000 0.479 39 A N -0.092 122.759 122.820 0.051 0.000 2.327 39 A HA 0.618 4.938 4.320 0.000 0.000 0.255 39 A C 0.970 178.589 177.584 0.059 0.000 1.099 39 A CA 0.047 52.108 52.037 0.040 0.000 0.801 39 A CB -0.091 18.922 19.000 0.022 0.000 1.062 39 A HN 1.010 nan 8.150 nan 0.000 0.496 40 S N -0.127 115.583 115.700 0.017 0.000 2.537 40 S HA 0.401 4.871 4.470 0.000 0.000 0.286 40 S C 1.171 175.796 174.600 0.041 0.000 1.299 40 S CA 0.871 59.080 58.200 0.014 0.000 1.067 40 S CB 0.145 63.306 63.200 -0.064 0.000 0.864 40 S HN 2.168 nan 8.310 nan 0.000 0.494 41 G N 2.321 111.168 108.800 0.079 0.000 2.338 41 G HA2 -0.179 3.781 3.960 0.000 0.000 0.296 41 G HA3 -0.179 3.781 3.960 0.000 0.000 0.296 41 G C 0.493 175.407 174.900 0.024 0.000 1.040 41 G CA 0.130 45.254 45.100 0.041 0.000 1.004 41 G HN 1.061 nan 8.290 nan 0.000 0.509 42 A N -0.845 121.996 122.820 0.036 0.000 2.308 42 A HA 0.643 4.963 4.320 0.000 0.000 0.217 42 A C 2.249 179.848 177.584 0.024 0.000 1.216 42 A CA 1.480 53.532 52.037 0.026 0.000 0.864 42 A CB -0.010 19.009 19.000 0.032 0.000 0.902 42 A HN 2.451 nan 8.150 nan 0.000 0.499 43 G N 0.622 109.437 108.800 0.024 0.000 2.201 43 G HA2 -0.293 3.667 3.960 0.000 0.000 0.212 43 G HA3 -0.293 3.667 3.960 0.000 0.000 0.212 43 G C 1.031 175.952 174.900 0.035 0.000 0.994 43 G CA 0.519 45.636 45.100 0.029 0.000 0.644 43 G HN 0.743 nan 8.290 nan 0.000 0.508 44 K N 0.830 121.248 120.400 0.029 0.000 2.283 44 K HA 0.151 4.471 4.320 0.000 0.000 0.202 44 K C 2.191 178.798 176.600 0.011 0.000 1.048 44 K CA 1.669 57.969 56.287 0.021 0.000 0.948 44 K CB -0.241 32.268 32.500 0.015 0.000 0.742 44 K HN 0.240 nan 8.250 nan 0.000 0.458 45 S N 0.961 116.671 115.700 0.016 0.000 2.370 45 S HA -0.137 4.333 4.470 0.000 0.000 0.226 45 S C 1.992 176.611 174.600 0.032 0.000 1.033 45 S CA 1.875 60.083 58.200 0.012 0.000 1.011 45 S CB -0.382 62.830 63.200 0.020 0.000 0.852 45 S HN 0.460 nan 8.310 nan 0.000 0.457 46 T N 1.911 116.496 114.554 0.053 0.000 2.852 46 T HA 0.114 4.464 4.350 0.000 0.000 0.256 46 T C 1.772 176.517 174.700 0.075 0.000 1.038 46 T CA 0.666 62.824 62.100 0.096 0.000 1.141 46 T CB -0.335 68.638 68.868 0.175 0.000 0.869 46 T HN 0.201 nan 8.240 nan 0.000 0.439 47 L N 1.818 123.072 121.223 0.051 0.000 2.042 47 L HA 0.029 4.369 4.340 0.000 0.000 0.210 47 L C 2.148 179.024 176.870 0.010 0.000 1.076 47 L CA 1.532 56.390 54.840 0.030 0.000 0.749 47 L CB -0.757 41.315 42.059 0.023 0.000 0.893 47 L HN 0.362 nan 8.230 nan 0.000 0.432 48 I N -0.755 119.817 120.570 0.003 0.000 2.315 48 I HA -0.395 3.775 4.170 0.000 0.000 0.251 48 I C 2.499 178.609 176.117 -0.011 0.000 1.125 48 I CA 1.360 62.649 61.300 -0.018 0.000 1.392 48 I CB -0.182 37.797 38.000 -0.037 0.000 1.065 48 I HN 0.364 nan 8.210 nan 0.000 0.424 49 R N -0.091 120.419 120.500 0.016 0.000 2.096 49 R HA -0.181 4.159 4.340 0.000 0.000 0.235 49 R C 2.365 178.670 176.300 0.009 0.000 1.127 49 R CA 1.869 57.986 56.100 0.028 0.000 0.968 49 R CB -0.698 29.636 30.300 0.058 0.000 0.861 49 R HN 0.498 nan 8.270 nan 0.000 0.440 50 C N 0.003 119.303 119.300 -0.000 0.000 2.422 50 C HA -0.052 4.408 4.460 0.000 0.000 0.279 50 C C 2.665 177.640 174.990 -0.025 0.000 1.305 50 C CA 0.284 59.291 59.018 -0.017 0.000 1.757 50 C CB -0.713 27.015 27.740 -0.019 0.000 1.962 50 C HN 0.287 nan 8.230 nan 0.000 0.499 51 V N 2.674 122.570 119.914 -0.028 0.000 2.332 51 V HA -0.229 3.892 4.120 0.000 0.000 0.248 51 V C 1.886 177.962 176.094 -0.031 0.000 1.055 51 V CA 2.487 64.763 62.300 -0.039 0.000 1.038 51 V CB -0.904 30.889 31.823 -0.049 0.000 0.651 51 V HN 0.863 nan 8.190 nan 0.000 0.450 52 N N 0.347 119.035 118.700 -0.019 0.000 2.230 52 N HA 0.135 4.875 4.740 0.000 0.000 0.202 52 N C 0.823 176.331 175.510 -0.003 0.000 1.119 52 N CA -0.205 52.840 53.050 -0.009 0.000 0.851 52 N CB 0.499 38.986 38.487 0.001 0.000 0.990 52 N HN 0.218 nan 8.380 nan 0.000 0.497 53 L N 0.144 121.361 121.223 -0.010 0.000 3.634 53 L HA -0.222 4.118 4.340 0.000 0.000 0.423 53 L C 0.193 177.060 176.870 -0.004 0.000 1.253 53 L CA 0.285 55.117 54.840 -0.014 0.000 0.885 53 L CB -1.466 40.581 42.059 -0.019 0.000 1.789 53 L HN 0.373 nan 8.230 nan 0.000 0.904 54 L N -1.115 120.115 121.223 0.012 0.000 2.056 54 L HA -0.001 4.339 4.340 0.000 0.000 0.207 54 L C 1.531 178.405 176.870 0.007 0.000 1.078 54 L CA 1.020 55.876 54.840 0.026 0.000 0.749 54 L CB -0.169 41.927 42.059 0.060 0.000 0.901 54 L HN 0.416 nan 8.230 nan 0.000 0.433 55 E N 0.252 120.450 120.200 -0.004 0.000 2.250 55 E HA 0.299 4.649 4.350 0.000 0.000 0.265 55 E C -0.426 176.132 176.600 -0.070 0.000 1.033 55 E CA -0.443 55.932 56.400 -0.041 0.000 0.888 55 E CB 1.185 30.867 29.700 -0.029 0.000 1.151 55 E HN 0.010 nan 8.360 nan 0.000 0.412 56 R N 1.422 121.849 120.500 -0.121 0.000 2.587 56 R HA 0.253 4.593 4.340 0.000 0.000 0.283 56 R C -2.249 173.971 176.300 -0.134 0.000 1.472 56 R CA -1.503 54.532 56.100 -0.107 0.000 1.578 56 R CB 0.186 30.422 30.300 -0.107 0.000 1.130 56 R HN 0.201 nan 8.270 nan 0.000 0.602 57 P HA -0.136 nan 4.420 nan 0.000 0.257 57 P C 0.087 177.327 177.300 -0.100 0.000 1.153 57 P CA 0.608 63.648 63.100 -0.100 0.000 0.762 57 P CB 0.923 32.584 31.700 -0.064 0.000 0.743 58 T N 2.138 116.623 114.554 -0.114 0.000 2.788 58 T HA -0.119 4.231 4.350 0.000 0.000 0.268 58 T C 0.665 175.327 174.700 -0.063 0.000 1.044 58 T CA 1.429 63.469 62.100 -0.100 0.000 1.139 58 T CB -0.020 68.784 68.868 -0.107 0.000 0.867 58 T HN 0.565 nan 8.240 nan 0.000 0.454 59 E N -1.558 118.612 120.200 -0.050 0.000 2.433 59 E HA 0.533 4.883 4.350 0.000 0.000 0.278 59 E C -0.346 176.232 176.600 -0.036 0.000 0.976 59 E CA -0.636 55.742 56.400 -0.038 0.000 0.793 59 E CB 2.506 32.189 29.700 -0.028 0.000 1.311 59 E HN 0.307 nan 8.360 nan 0.000 0.460 60 G N 0.427 109.207 108.800 -0.034 0.000 2.603 60 G HA2 -0.092 3.868 3.960 0.000 0.000 0.686 60 G HA3 -0.092 3.868 3.960 0.000 0.000 0.686 60 G C -0.947 173.929 174.900 -0.039 0.000 1.286 60 G CA -0.646 44.433 45.100 -0.036 0.000 0.871 60 G HN 0.367 nan 8.290 nan 0.000 0.568 61 S N -1.010 114.663 115.700 -0.043 0.000 2.473 61 S HA 0.679 5.149 4.470 0.000 0.000 0.307 61 S C 0.021 174.591 174.600 -0.051 0.000 1.094 61 S CA -0.582 57.591 58.200 -0.044 0.000 1.070 61 S CB 1.898 65.072 63.200 -0.043 0.000 1.019 61 S HN 1.161 nan 8.310 nan 0.000 0.480 62 V N 4.266 124.151 119.914 -0.048 0.000 2.384 62 V HA 0.478 4.598 4.120 0.000 0.000 0.287 62 V C -0.726 175.339 176.094 -0.050 0.000 1.020 62 V CA -0.664 61.605 62.300 -0.052 0.000 0.850 62 V CB 1.164 32.959 31.823 -0.047 0.000 0.987 62 V HN 0.688 nan 8.190 nan 0.000 0.436 63 L N 7.415 128.604 121.223 -0.057 0.000 2.316 63 L HA 0.700 5.040 4.340 0.000 0.000 0.280 63 L C -0.642 176.198 176.870 -0.051 0.000 1.006 63 L CA -0.010 54.799 54.840 -0.051 0.000 0.836 63 L CB 1.681 43.707 42.059 -0.056 0.000 1.221 63 L HN 0.420 nan 8.230 nan 0.000 0.418 64 V N 4.726 124.616 119.914 -0.041 0.000 2.378 64 V HA 0.370 4.490 4.120 0.000 0.000 0.288 64 V C -0.013 176.062 176.094 -0.031 0.000 1.016 64 V CA -0.617 61.660 62.300 -0.040 0.000 0.840 64 V CB 1.216 33.017 31.823 -0.036 0.000 0.994 64 V HN 0.814 nan 8.190 nan 0.000 0.431 65 D N 4.242 124.624 120.400 -0.030 0.000 2.686 65 D HA -0.185 4.455 4.640 0.000 0.000 0.235 65 D C 1.253 177.541 176.300 -0.021 0.000 1.160 65 D CA 2.026 56.013 54.000 -0.023 0.000 0.645 65 D CB -1.068 39.721 40.800 -0.019 0.000 1.039 65 D HN 1.464 nan 8.370 nan 0.000 0.423 66 G N -0.426 108.360 108.800 -0.024 0.000 2.199 66 G HA2 -0.319 3.641 3.960 0.000 0.000 0.254 66 G HA3 -0.319 3.641 3.960 0.000 0.000 0.254 66 G C 0.189 175.076 174.900 -0.021 0.000 0.982 66 G CA 0.507 45.593 45.100 -0.022 0.000 0.632 66 G HN 0.578 nan 8.290 nan 0.000 0.529 67 Q N 0.256 120.043 119.800 -0.023 0.000 2.333 67 Q HA 0.537 4.877 4.340 0.000 0.000 0.267 67 Q C -0.838 175.146 176.000 -0.025 0.000 1.012 67 Q CA -0.524 55.267 55.803 -0.021 0.000 0.824 67 Q CB 1.823 30.551 28.738 -0.018 0.000 1.290 67 Q HN 0.470 nan 8.270 nan 0.000 0.449 68 E N 2.386 122.571 120.200 -0.026 0.000 2.115 68 E HA 0.208 4.558 4.350 0.000 0.000 0.282 68 E C -0.931 175.653 176.600 -0.027 0.000 0.987 68 E CA -0.592 55.790 56.400 -0.030 0.000 0.797 68 E CB 0.913 30.594 29.700 -0.032 0.000 1.086 68 E HN 0.263 nan 8.360 nan 0.000 0.397 69 L N 3.132 124.338 121.223 -0.028 0.000 2.456 69 L HA 0.191 4.531 4.340 0.000 0.000 0.272 69 L C 0.484 177.337 176.870 -0.028 0.000 1.189 69 L CA 0.641 55.465 54.840 -0.026 0.000 0.846 69 L CB 0.494 42.537 42.059 -0.026 0.000 1.111 69 L HN 0.558 nan 8.230 nan 0.000 0.475 70 T N -1.873 112.666 114.554 -0.026 0.000 2.932 70 T HA 0.401 4.751 4.350 0.000 0.000 0.318 70 T C -0.410 174.274 174.700 -0.026 0.000 1.265 70 T CA -0.932 61.152 62.100 -0.028 0.000 1.036 70 T CB 1.140 69.993 68.868 -0.026 0.000 1.209 70 T HN 0.348 nan 8.240 nan 0.000 0.484 71 T N 3.039 117.574 114.554 -0.030 0.000 2.738 71 T HA 0.523 4.873 4.350 0.000 0.000 0.294 71 T C 0.651 175.337 174.700 -0.024 0.000 0.914 71 T CA -0.439 61.644 62.100 -0.028 0.000 1.052 71 T CB -0.018 68.829 68.868 -0.036 0.000 0.897 71 T HN 0.661 nan 8.240 nan 0.000 0.522 72 L N 2.392 123.604 121.223 -0.019 0.000 4.413 72 L HA 0.073 4.413 4.340 0.000 0.000 0.460 72 L C -0.297 176.566 176.870 -0.012 0.000 0.873 72 L CA 0.060 54.891 54.840 -0.015 0.000 1.906 72 L CB 0.389 42.439 42.059 -0.015 0.000 2.273 72 L HN 0.642 nan 8.230 nan 0.000 0.603 73 S N -0.532 115.162 115.700 -0.011 0.000 2.389 73 S HA 0.348 4.818 4.470 0.000 0.000 0.201 73 S C 0.425 175.020 174.600 -0.007 0.000 1.422 73 S CA -0.772 57.422 58.200 -0.009 0.000 1.216 73 S CB 1.300 64.495 63.200 -0.009 0.000 1.130 73 S HN 0.037 nan 8.310 nan 0.000 0.465 74 E N 2.158 122.354 120.200 -0.006 0.000 2.077 74 E HA -0.103 4.247 4.350 0.000 0.000 0.193 74 E C 1.547 178.147 176.600 -0.001 0.000 0.989 74 E CA 1.283 57.681 56.400 -0.003 0.000 0.800 74 E CB -0.201 29.497 29.700 -0.002 0.000 0.746 74 E HN 0.650 nan 8.360 nan 0.000 0.452 75 S N 1.056 116.755 115.700 -0.001 0.000 2.368 75 S HA -0.160 4.310 4.470 0.000 0.000 0.225 75 S C 1.856 176.455 174.600 -0.001 0.000 1.030 75 S CA 1.117 59.317 58.200 -0.000 0.000 0.999 75 S CB -0.144 63.056 63.200 -0.000 0.000 0.844 75 S HN 0.319 nan 8.310 nan 0.000 0.459 76 E N 0.528 120.726 120.200 -0.003 0.000 2.072 76 E HA -0.099 4.251 4.350 0.000 0.000 0.191 76 E C 2.087 178.685 176.600 -0.004 0.000 0.985 76 E CA 0.743 57.141 56.400 -0.004 0.000 0.801 76 E CB -0.224 29.472 29.700 -0.006 0.000 0.750 76 E HN 0.264 nan 8.360 nan 0.000 0.452 77 L N 1.076 122.297 121.223 -0.004 0.000 2.046 77 L HA -0.166 4.174 4.340 0.000 0.000 0.208 77 L C 2.194 179.064 176.870 0.000 0.000 1.077 77 L CA 1.816 56.653 54.840 -0.004 0.000 0.747 77 L CB -0.594 41.463 42.059 -0.004 0.000 0.896 77 L HN 0.029 nan 8.230 nan 0.000 0.432 78 T N -0.522 114.033 114.554 0.002 0.000 2.788 78 T HA -0.246 4.104 4.350 0.000 0.000 0.268 78 T C 1.865 176.568 174.700 0.005 0.000 1.044 78 T CA 1.686 63.790 62.100 0.006 0.000 1.139 78 T CB -0.227 68.645 68.868 0.007 0.000 0.867 78 T HN 0.378 nan 8.240 nan 0.000 0.454 79 K N 1.100 121.501 120.400 0.002 0.000 2.063 79 K HA -0.061 4.259 4.320 0.000 0.000 0.208 79 K C 2.467 179.068 176.600 0.001 0.000 1.048 79 K CA 1.340 57.628 56.287 0.002 0.000 0.928 79 K CB -0.302 32.198 32.500 -0.001 0.000 0.713 79 K HN 0.295 nan 8.250 nan 0.000 0.442 80 A N 1.432 124.251 122.820 -0.001 0.000 1.930 80 A HA -0.081 4.239 4.320 0.000 0.000 0.217 80 A C 2.017 179.600 177.584 -0.001 0.000 1.175 80 A CA 0.836 52.871 52.037 -0.004 0.000 0.627 80 A CB -0.347 18.649 19.000 -0.007 0.000 0.815 80 A HN 0.226 nan 8.150 nan 0.000 0.443 81 R N -0.026 120.476 120.500 0.004 0.000 2.120 81 R HA -0.082 4.258 4.340 0.000 0.000 0.234 81 R C 2.155 178.462 176.300 0.011 0.000 1.123 81 R CA 1.373 57.479 56.100 0.010 0.000 0.975 81 R CB -0.561 29.749 30.300 0.018 0.000 0.866 81 R HN 0.586 nan 8.270 nan 0.000 0.446 82 R N 0.380 120.885 120.500 0.010 0.000 2.096 82 R HA -0.108 4.232 4.340 0.000 0.000 0.235 82 R C 2.287 178.590 176.300 0.004 0.000 1.127 82 R CA 1.072 57.178 56.100 0.009 0.000 0.968 82 R CB -0.106 30.198 30.300 0.007 0.000 0.861 82 R HN 0.226 nan 8.270 nan 0.000 0.440 83 Q N 0.272 120.072 119.800 -0.000 0.000 2.124 83 Q HA -0.046 4.295 4.340 0.000 0.000 0.202 83 Q C 0.930 176.925 176.000 -0.008 0.000 0.977 83 Q CA 0.935 56.735 55.803 -0.005 0.000 0.850 83 Q CB 0.054 28.788 28.738 -0.007 0.000 0.901 83 Q HN 0.332 nan 8.270 nan 0.000 0.429 84 I N 1.021 121.586 120.570 -0.008 0.000 2.355 84 I HA 0.386 4.556 4.170 0.000 0.000 0.288 84 I C -0.120 175.990 176.117 -0.011 0.000 0.999 84 I CA -0.543 60.748 61.300 -0.015 0.000 1.163 84 I CB 1.212 39.201 38.000 -0.018 0.000 1.316 84 I HN -0.037 nan 8.210 nan 0.000 0.454 85 G N 6.878 115.666 108.800 -0.020 0.000 2.488 85 G HA2 0.629 4.589 3.960 0.000 0.000 0.318 85 G HA3 0.629 4.589 3.960 0.000 0.000 0.318 85 G C -1.120 173.741 174.900 -0.064 0.000 1.188 85 G CA -0.723 44.365 45.100 -0.020 0.000 0.944 85 G HN 0.602 nan 8.290 nan 0.000 0.495 86 M N 0.896 120.441 119.600 -0.093 0.000 2.284 86 M HA 0.464 4.944 4.480 0.000 0.000 0.281 86 M C -1.276 174.780 176.300 -0.406 0.000 1.083 86 M CA -0.600 54.535 55.300 -0.276 0.000 0.965 86 M CB 1.723 34.113 32.600 -0.350 0.000 1.717 86 M HN 0.440 nan 8.290 nan 0.000 0.479 87 I N 2.621 122.941 120.570 -0.417 0.000 3.468 87 I HA 0.505 4.675 4.170 0.000 0.000 0.299 87 I C -0.865 174.819 176.117 -0.720 0.000 1.141 87 I CA -0.498 60.625 61.300 -0.294 0.000 0.950 87 I CB 1.006 38.932 38.000 -0.124 0.000 1.522 87 I HN 0.589 nan 8.210 nan 0.000 0.699 88 F N -0.495 119.455 119.950 -0.001 0.000 2.611 88 F HA 0.298 4.825 4.527 0.000 0.000 0.324 88 F C 1.081 176.821 175.800 -0.099 0.000 1.061 88 F CA -0.511 57.471 58.000 -0.029 0.000 0.954 88 F CB 1.239 40.241 39.000 0.003 0.000 1.301 88 F HN 0.348 nan 8.300 nan 0.000 0.482 89 Q N -0.425 119.475 119.800 0.167 0.000 2.096 89 Q HA -0.112 4.228 4.340 0.000 0.000 0.204 89 Q C -0.145 175.724 176.000 -0.219 0.000 0.982 89 Q CA 1.612 57.394 55.803 -0.034 0.000 0.850 89 Q CB 0.011 28.783 28.738 0.057 0.000 0.901 89 Q HN 0.572 nan 8.270 nan 0.000 0.422 90 H N -3.255 115.765 119.070 -0.084 0.000 2.949 90 H HA 0.164 4.720 4.556 0.000 0.000 0.310 90 H C 0.046 175.227 175.328 -0.245 0.000 1.405 90 H CA -0.981 54.900 56.048 -0.278 0.000 1.253 90 H CB 0.982 30.661 29.762 -0.139 0.000 1.932 90 H HN -0.128 nan 8.280 nan 0.000 0.602 91 F N 0.362 120.471 119.950 0.264 0.000 2.146 91 F HA -0.099 4.428 4.527 0.000 0.000 0.298 91 F C 1.000 176.867 175.800 0.112 0.000 1.096 91 F CA 0.860 58.952 58.000 0.154 0.000 1.275 91 F CB -0.366 38.694 39.000 0.100 0.000 1.008 91 F HN 0.469 nan 8.300 nan 0.000 0.480 92 N N 0.632 119.455 118.700 0.204 0.000 2.740 92 N HA -0.197 4.543 4.740 0.000 0.000 0.248 92 N C -0.894 174.669 175.510 0.089 0.000 1.062 92 N CA 0.494 53.590 53.050 0.076 0.000 0.704 92 N CB -1.686 36.763 38.487 -0.063 0.000 0.968 92 N HN 0.215 nan 8.380 nan 0.000 0.547 93 L N 0.032 121.316 121.223 0.102 0.000 2.331 93 L HA 0.501 4.841 4.340 0.000 0.000 0.275 93 L C 0.726 177.620 176.870 0.041 0.000 1.022 93 L CA -0.901 53.978 54.840 0.065 0.000 0.812 93 L CB 1.351 43.438 42.059 0.047 0.000 1.257 93 L HN -0.037 nan 8.230 nan 0.000 0.435 94 L N 1.642 122.886 121.223 0.036 0.000 2.313 94 L HA 0.161 4.501 4.340 0.000 0.000 0.282 94 L C 1.253 178.145 176.870 0.036 0.000 1.092 94 L CA -0.227 54.631 54.840 0.030 0.000 0.831 94 L CB 1.354 43.433 42.059 0.032 0.000 1.159 94 L HN 0.790 nan 8.230 nan 0.000 0.442 95 S N -0.575 115.144 115.700 0.032 0.000 2.515 95 S HA -0.129 4.341 4.470 0.000 0.000 0.231 95 S C 1.832 176.457 174.600 0.040 0.000 0.987 95 S CA 0.573 58.796 58.200 0.038 0.000 0.936 95 S CB -0.143 63.076 63.200 0.032 0.000 0.766 95 S HN 0.816 nan 8.310 nan 0.000 0.528 96 S N 1.663 117.383 115.700 0.034 0.000 2.383 96 S HA 0.057 4.527 4.470 0.000 0.000 0.227 96 S C 0.937 175.563 174.600 0.043 0.000 1.026 96 S CA -0.047 58.173 58.200 0.033 0.000 0.981 96 S CB -0.249 62.967 63.200 0.027 0.000 0.818 96 S HN 0.508 nan 8.310 nan 0.000 0.472 97 R N 1.146 121.679 120.500 0.054 0.000 2.828 97 R HA 0.523 4.863 4.340 0.000 0.000 0.264 97 R C 0.140 176.494 176.300 0.090 0.000 1.022 97 R CA -0.207 55.936 56.100 0.070 0.000 1.021 97 R CB 1.175 31.522 30.300 0.078 0.000 1.163 97 R HN 0.438 nan 8.270 nan 0.000 0.494 98 T N -2.385 112.237 114.554 0.113 0.000 2.770 98 T HA 0.076 4.426 4.350 0.000 0.000 0.281 98 T C 1.444 176.234 174.700 0.150 0.000 0.981 98 T CA -0.807 61.380 62.100 0.145 0.000 0.955 98 T CB 0.726 69.689 68.868 0.158 0.000 1.060 98 T HN 0.178 nan 8.240 nan 0.000 0.531 99 V N 0.380 120.386 119.914 0.154 0.000 2.332 99 V HA -0.063 4.057 4.120 0.000 0.000 0.248 99 V C 2.068 178.232 176.094 0.117 0.000 1.055 99 V CA 2.028 64.391 62.300 0.105 0.000 1.038 99 V CB -1.165 30.713 31.823 0.090 0.000 0.651 99 V HN 0.859 nan 8.190 nan 0.000 0.450 100 F N 1.361 121.341 119.950 0.049 0.000 2.095 100 F HA -0.112 4.415 4.527 0.000 0.000 0.298 100 F C 2.208 178.028 175.800 0.034 0.000 1.104 100 F CA 1.898 59.922 58.000 0.039 0.000 1.232 100 F CB -0.666 38.357 39.000 0.037 0.000 0.987 100 F HN 0.176 nan 8.300 nan 0.000 0.475 101 G N 0.227 109.260 108.800 0.389 0.000 2.421 101 G HA2 -0.310 3.650 3.960 0.000 0.000 0.216 101 G HA3 -0.310 3.650 3.960 0.000 0.000 0.216 101 G C 1.540 176.523 174.900 0.139 0.000 1.171 101 G CA 1.026 46.285 45.100 0.266 0.000 0.775 101 G HN 0.385 nan 8.290 nan 0.000 0.543 102 N N 0.276 119.033 118.700 0.095 0.000 2.120 102 N HA -0.118 4.622 4.740 0.000 0.000 0.188 102 N C 2.335 177.865 175.510 0.033 0.000 1.024 102 N CA 1.437 54.522 53.050 0.058 0.000 0.852 102 N CB -0.211 38.305 38.487 0.047 0.000 1.003 102 N HN 0.173 nan 8.380 nan 0.000 0.424 103 V N 1.913 121.822 119.914 -0.008 0.000 2.407 103 V HA -0.212 3.908 4.120 0.000 0.000 0.248 103 V C 2.499 178.548 176.094 -0.076 0.000 1.055 103 V CA 1.752 64.013 62.300 -0.066 0.000 1.049 103 V CB -0.817 30.919 31.823 -0.146 0.000 0.662 103 V HN 0.292 nan 8.190 nan 0.000 0.455 104 A N -0.194 122.588 122.820 -0.063 0.000 1.908 104 A HA -0.193 4.127 4.320 0.000 0.000 0.218 104 A C 2.237 179.853 177.584 0.053 0.000 1.181 104 A CA 1.674 53.722 52.037 0.018 0.000 0.627 104 A CB -0.629 18.512 19.000 0.236 0.000 0.818 104 A HN 0.398 nan 8.150 nan 0.000 0.445 105 L N 0.156 121.414 121.223 0.059 0.000 2.085 105 L HA -0.182 4.158 4.340 0.000 0.000 0.218 105 L C -0.437 176.457 176.870 0.041 0.000 1.080 105 L CA 3.065 57.937 54.840 0.053 0.000 0.776 105 L CB -1.730 40.357 42.059 0.047 0.000 0.891 105 L HN 0.303 nan 8.230 nan 0.000 0.437 106 P HA -0.106 nan 4.420 nan 0.000 0.221 106 P C 2.224 179.540 177.300 0.027 0.000 1.155 106 P CA 0.952 64.069 63.100 0.029 0.000 0.812 106 P CB 0.085 31.801 31.700 0.027 0.000 0.801 107 L N 0.161 121.399 121.223 0.025 0.000 2.046 107 L HA -0.136 4.204 4.340 0.000 0.000 0.208 107 L C 2.880 179.774 176.870 0.040 0.000 1.077 107 L CA 1.580 56.437 54.840 0.027 0.000 0.747 107 L CB -0.966 41.109 42.059 0.028 0.000 0.896 107 L HN 0.035 nan 8.230 nan 0.000 0.432 108 E N 0.447 120.678 120.200 0.052 0.000 2.110 108 E HA -0.201 4.149 4.350 0.000 0.000 0.193 108 E C 2.039 178.663 176.600 0.039 0.000 0.988 108 E CA 0.845 57.278 56.400 0.055 0.000 0.804 108 E CB 0.101 29.841 29.700 0.067 0.000 0.745 108 E HN 0.385 nan 8.360 nan 0.000 0.458 109 L N 0.894 122.138 121.223 0.034 0.000 1.842 109 L HA -0.191 4.149 4.340 0.000 0.000 0.229 109 L C 2.265 179.148 176.870 0.023 0.000 1.096 109 L CA 1.161 56.017 54.840 0.027 0.000 0.859 109 L CB -0.648 41.426 42.059 0.026 0.000 0.897 109 L HN 0.109 nan 8.230 nan 0.000 0.445 110 D N -0.216 120.196 120.400 0.020 0.000 2.117 110 D HA -0.148 4.492 4.640 0.000 0.000 0.197 110 D C 1.954 178.263 176.300 0.016 0.000 0.987 110 D CA 1.351 55.361 54.000 0.016 0.000 0.829 110 D CB -0.466 40.343 40.800 0.014 0.000 0.961 110 D HN 0.316 nan 8.370 nan 0.000 0.460 111 N N 0.005 118.716 118.700 0.018 0.000 2.142 111 N HA -0.090 4.650 4.740 0.000 0.000 0.186 111 N C -0.033 175.489 175.510 0.020 0.000 1.023 111 N CA 1.344 54.405 53.050 0.018 0.000 0.852 111 N CB -0.500 37.998 38.487 0.019 0.000 0.998 111 N HN 0.098 nan 8.380 nan 0.000 0.424 112 T N -1.006 113.563 114.554 0.025 0.000 3.287 112 T HA -0.131 4.219 4.350 0.000 0.000 0.428 112 T C -2.670 172.045 174.700 0.026 0.000 0.770 112 T CA -0.086 62.030 62.100 0.026 0.000 2.165 112 T CB -2.010 66.870 68.868 0.021 0.000 1.677 112 T HN 0.201 nan 8.240 nan 0.000 0.633 113 P HA 0.573 nan 4.420 nan 0.000 0.301 113 P C 0.661 177.983 177.300 0.036 0.000 1.361 113 P CA -1.198 61.919 63.100 0.029 0.000 0.994 113 P CB 1.793 33.510 31.700 0.029 0.000 1.234 114 K N 0.239 120.657 120.400 0.030 0.000 1.980 114 K HA -0.082 4.238 4.320 0.000 0.000 0.208 114 K C 1.053 177.679 176.600 0.042 0.000 1.043 114 K CA 1.450 57.755 56.287 0.031 0.000 0.938 114 K CB -0.249 32.263 32.500 0.021 0.000 0.724 114 K HN 0.427 nan 8.250 nan 0.000 0.438 115 D N 0.961 121.385 120.400 0.039 0.000 2.123 115 D HA -0.107 4.533 4.640 0.000 0.000 0.200 115 D C 1.830 178.167 176.300 0.062 0.000 0.976 115 D CA 1.041 55.070 54.000 0.048 0.000 0.831 115 D CB -0.061 40.760 40.800 0.035 0.000 0.974 115 D HN 0.255 nan 8.370 nan 0.000 0.469 116 E N 0.391 120.622 120.200 0.051 0.000 2.118 116 E HA -0.118 4.232 4.350 0.000 0.000 0.195 116 E C 2.269 178.907 176.600 0.063 0.000 0.992 116 E CA 0.576 57.004 56.400 0.046 0.000 0.804 116 E CB 0.123 29.842 29.700 0.032 0.000 0.741 116 E HN 0.074 nan 8.360 nan 0.000 0.458 117 V N 1.581 121.547 119.914 0.088 0.000 2.343 117 V HA -0.282 3.838 4.120 0.000 0.000 0.247 117 V C 2.102 178.321 176.094 0.208 0.000 1.051 117 V CA 1.834 64.210 62.300 0.126 0.000 1.036 117 V CB -0.366 31.557 31.823 0.167 0.000 0.654 117 V HN 0.203 nan 8.190 nan 0.000 0.451 118 K N -0.331 120.233 120.400 0.273 0.000 2.057 118 K HA -0.098 4.222 4.320 0.000 0.000 0.206 118 K C 2.390 179.113 176.600 0.205 0.000 1.050 118 K CA 1.169 57.707 56.287 0.418 0.000 0.935 118 K CB -0.212 32.465 32.500 0.295 0.000 0.715 118 K HN 0.400 nan 8.250 nan 0.000 0.439 119 R N 0.591 121.157 120.500 0.110 0.000 2.092 119 R HA -0.040 4.300 4.340 0.000 0.000 0.231 119 R C 2.356 178.664 176.300 0.013 0.000 1.119 119 R CA 1.120 57.255 56.100 0.060 0.000 0.970 119 R CB -0.141 30.182 30.300 0.039 0.000 0.864 119 R HN 0.141 nan 8.270 nan 0.000 0.440 120 R N 0.184 120.681 120.500 -0.005 0.000 2.075 120 R HA -0.071 4.269 4.340 0.000 0.000 0.232 120 R C 2.295 178.529 176.300 -0.110 0.000 1.126 120 R CA 1.215 57.289 56.100 -0.044 0.000 0.963 120 R CB -0.341 29.937 30.300 -0.036 0.000 0.858 120 R HN 0.048 nan 8.270 nan 0.000 0.435 121 V N 0.543 120.332 119.914 -0.208 0.000 2.343 121 V HA -0.237 3.883 4.120 0.000 0.000 0.247 121 V C 2.122 178.042 176.094 -0.290 0.000 1.051 121 V CA 2.160 64.206 62.300 -0.424 0.000 1.036 121 V CB -0.532 30.625 31.823 -1.110 0.000 0.654 121 V HN 0.405 nan 8.190 nan 0.000 0.451 122 T N -0.344 114.114 114.554 -0.159 0.000 2.708 122 T HA -0.215 4.136 4.350 0.000 0.000 0.266 122 T C 1.807 176.488 174.700 -0.032 0.000 1.037 122 T CA 1.769 63.846 62.100 -0.039 0.000 1.146 122 T CB -0.238 68.664 68.868 0.058 0.000 0.865 122 T HN 0.596 nan 8.240 nan 0.000 0.435 123 E N 0.432 120.614 120.200 -0.031 0.000 2.072 123 E HA -0.065 4.285 4.350 0.000 0.000 0.191 123 E C 2.112 178.694 176.600 -0.031 0.000 0.985 123 E CA 0.724 57.112 56.400 -0.019 0.000 0.801 123 E CB -0.195 29.496 29.700 -0.015 0.000 0.750 123 E HN 0.237 nan 8.360 nan 0.000 0.452 124 L N 0.637 121.827 121.223 -0.055 0.000 2.046 124 L HA -0.187 4.153 4.340 0.000 0.000 0.208 124 L C 2.222 179.063 176.870 -0.049 0.000 1.077 124 L CA 1.407 56.215 54.840 -0.054 0.000 0.747 124 L CB -0.518 41.498 42.059 -0.072 0.000 0.896 124 L HN 0.154 nan 8.230 nan 0.000 0.432 125 L N -1.811 119.375 121.223 -0.063 0.000 2.046 125 L HA -0.229 4.111 4.340 0.000 0.000 0.208 125 L C 2.695 179.559 176.870 -0.009 0.000 1.077 125 L CA 1.424 56.242 54.840 -0.036 0.000 0.747 125 L CB -0.735 41.306 42.059 -0.030 0.000 0.896 125 L HN 0.269 nan 8.230 nan 0.000 0.432 126 S N 0.136 115.831 115.700 -0.007 0.000 2.368 126 S HA -0.177 4.293 4.470 0.000 0.000 0.225 126 S C 1.922 176.521 174.600 -0.001 0.000 1.030 126 S CA 1.186 59.387 58.200 0.003 0.000 0.999 126 S CB -0.183 63.020 63.200 0.004 0.000 0.844 126 S HN 0.287 nan 8.310 nan 0.000 0.459 127 L N 2.285 123.502 121.223 -0.009 0.000 2.046 127 L HA -0.020 4.320 4.340 0.000 0.000 0.208 127 L C 2.338 179.204 176.870 -0.007 0.000 1.077 127 L CA 2.058 56.893 54.840 -0.008 0.000 0.747 127 L CB -0.702 41.350 42.059 -0.012 0.000 0.896 127 L HN 0.367 nan 8.230 nan 0.000 0.432 128 V N -2.708 117.200 119.914 -0.010 0.000 2.626 128 V HA 0.218 4.338 4.120 0.000 0.000 0.252 128 V C 1.970 178.061 176.094 -0.004 0.000 1.067 128 V CA 1.076 63.370 62.300 -0.009 0.000 1.081 128 V CB -1.185 30.629 31.823 -0.016 0.000 0.686 128 V HN 0.663 nan 8.190 nan 0.000 0.468 129 G N 0.019 108.822 108.800 0.004 0.000 2.217 129 G HA2 -0.200 3.760 3.960 0.000 0.000 0.246 129 G HA3 -0.200 3.760 3.960 0.000 0.000 0.246 129 G C -0.248 174.677 174.900 0.042 0.000 0.990 129 G CA 0.137 45.249 45.100 0.019 0.000 0.627 129 G HN 0.480 nan 8.290 nan 0.000 0.522 130 L N 1.625 122.865 121.223 0.027 0.000 2.288 130 L HA 0.700 5.040 4.340 0.000 0.000 0.283 130 L C 1.256 178.182 176.870 0.093 0.000 1.072 130 L CA 1.023 55.906 54.840 0.071 0.000 0.862 130 L CB 0.557 42.576 42.059 -0.066 0.000 1.245 130 L HN 0.589 nan 8.230 nan 0.000 0.432 131 G N 1.062 109.939 108.800 0.128 0.000 4.227 131 G HA2 -0.107 3.853 3.960 0.000 0.000 0.200 131 G HA3 -0.107 3.853 3.960 0.000 0.000 0.200 131 G C 0.777 175.718 174.900 0.068 0.000 0.920 131 G CA -0.166 44.986 45.100 0.087 0.000 0.953 131 G HN 0.376 nan 8.290 nan 0.000 0.323 132 D N 1.030 121.459 120.400 0.049 0.000 2.149 132 D HA -0.049 4.591 4.640 0.000 0.000 0.198 132 D C 1.877 178.179 176.300 0.003 0.000 0.990 132 D CA 0.986 55.003 54.000 0.028 0.000 0.839 132 D CB 0.173 40.986 40.800 0.021 0.000 0.948 132 D HN 0.349 nan 8.370 nan 0.000 0.460 133 K N -0.526 119.867 120.400 -0.013 0.000 2.367 133 K HA 0.042 4.362 4.320 0.000 0.000 0.194 133 K C 0.261 176.626 176.600 -0.392 0.000 1.027 133 K CA 0.165 56.352 56.287 -0.165 0.000 1.075 133 K CB 0.461 32.838 32.500 -0.204 0.000 0.845 133 K HN 0.141 nan 8.250 nan 0.000 0.529 134 H N 0.218 119.310 119.070 0.037 0.000 2.562 134 H HA 0.127 4.683 4.556 0.000 0.000 0.249 134 H C 0.128 175.507 175.328 0.086 0.000 1.195 134 H CA -0.387 55.690 56.048 0.049 0.000 0.938 134 H CB 0.469 30.228 29.762 -0.006 0.000 1.891 134 H HN 0.083 nan 8.280 nan 0.000 0.595 135 D N 0.070 120.559 120.400 0.149 0.000 2.095 135 D HA -0.154 4.486 4.640 0.000 0.000 0.192 135 D C 1.833 178.257 176.300 0.207 0.000 0.990 135 D CA 1.606 55.728 54.000 0.203 0.000 0.836 135 D CB -0.027 40.878 40.800 0.176 0.000 0.979 135 D HN 0.246 nan 8.370 nan 0.000 0.447 136 S N -0.572 115.220 115.700 0.153 0.000 2.383 136 S HA -0.138 4.332 4.470 0.000 0.000 0.227 136 S C 0.894 175.622 174.600 0.213 0.000 1.026 136 S CA 0.207 58.492 58.200 0.141 0.000 0.981 136 S CB -0.367 62.878 63.200 0.076 0.000 0.818 136 S HN 0.356 nan 8.310 nan 0.000 0.472 137 Y N 4.820 125.175 120.300 0.092 0.000 2.465 137 Y HA 0.127 4.677 4.550 0.000 0.000 0.331 137 Y C -2.083 173.872 175.900 0.092 0.000 1.102 137 Y CA -2.337 55.822 58.100 0.097 0.000 1.358 137 Y CB 0.655 39.206 38.460 0.151 0.000 1.213 137 Y HN 0.159 nan 8.280 nan 0.000 0.525 138 P HA 0.065 nan 4.420 nan 0.000 0.317 138 P C 0.259 177.714 177.300 0.259 0.000 1.307 138 P CA -0.231 63.051 63.100 0.303 0.000 0.749 138 P CB 0.821 32.632 31.700 0.185 0.000 1.377 139 S N -1.552 114.224 115.700 0.127 0.000 2.490 139 S HA -0.198 4.272 4.470 0.000 0.000 0.264 139 S C 0.875 175.490 174.600 0.026 0.000 0.992 139 S CA 1.301 59.528 58.200 0.045 0.000 0.970 139 S CB -1.402 61.823 63.200 0.042 0.000 0.739 139 S HN 0.456 nan 8.310 nan 0.000 0.518 140 N N 1.564 120.370 118.700 0.177 0.000 2.807 140 N HA 0.324 5.064 4.740 0.000 0.000 0.259 140 N C -1.100 174.236 175.510 -0.290 0.000 1.149 140 N CA 0.107 53.224 53.050 0.112 0.000 1.042 140 N CB 0.097 38.818 38.487 0.389 0.000 1.367 140 N HN 0.055 nan 8.380 nan 0.000 0.516 141 L N -0.274 120.760 121.223 -0.315 0.000 2.333 141 L HA 0.506 4.846 4.340 0.000 0.000 0.263 141 L C 0.721 177.413 176.870 -0.297 0.000 1.014 141 L CA -0.932 53.662 54.840 -0.410 0.000 0.820 141 L CB 1.231 43.022 42.059 -0.447 0.000 1.352 141 L HN 0.213 nan 8.230 nan 0.000 0.421 142 S N 0.027 115.566 115.700 -0.268 0.000 2.566 142 S HA 0.194 4.664 4.470 0.000 0.000 0.280 142 S C 1.422 175.883 174.600 -0.231 0.000 1.343 142 S CA 0.371 58.463 58.200 -0.180 0.000 1.036 142 S CB 0.926 64.048 63.200 -0.130 0.000 0.866 142 S HN 0.833 nan 8.310 nan 0.000 0.526 143 G N 2.932 111.650 108.800 -0.136 0.000 2.442 143 G HA2 -0.091 3.869 3.960 0.000 0.000 0.219 143 G HA3 -0.091 3.869 3.960 0.000 0.000 0.219 143 G C 1.420 176.264 174.900 -0.093 0.000 1.141 143 G CA 0.773 45.781 45.100 -0.153 0.000 0.763 143 G HN 1.000 nan 8.290 nan 0.000 0.554 144 G N 0.185 108.975 108.800 -0.016 0.000 2.418 144 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 144 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 144 G C 1.786 176.646 174.900 -0.068 0.000 1.158 144 G CA 1.101 46.210 45.100 0.015 0.000 0.771 144 G HN 0.517 nan 8.290 nan 0.000 0.545 145 Q N 0.100 119.800 119.800 -0.167 0.000 2.096 145 Q HA -0.084 4.256 4.340 0.000 0.000 0.204 145 Q C 2.619 178.455 176.000 -0.272 0.000 0.982 145 Q CA 1.381 57.044 55.803 -0.233 0.000 0.850 145 Q CB -0.143 28.400 28.738 -0.325 0.000 0.901 145 Q HN 0.433 nan 8.270 nan 0.000 0.422 146 K N 0.370 120.502 120.400 -0.446 0.000 2.057 146 K HA -0.238 4.082 4.320 0.000 0.000 0.207 146 K C 2.158 178.589 176.600 -0.282 0.000 1.049 146 K CA 1.414 57.362 56.287 -0.564 0.000 0.931 146 K CB -0.093 31.581 32.500 -1.375 0.000 0.714 146 K HN 0.051 nan 8.250 nan 0.000 0.440 147 Q N 1.359 121.063 119.800 -0.161 0.000 2.084 147 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 147 Q C 1.840 177.893 176.000 0.088 0.000 0.978 147 Q CA 1.573 57.513 55.803 0.229 0.000 0.844 147 Q CB 0.032 28.979 28.738 0.349 0.000 0.898 147 Q HN 0.175 nan 8.270 nan 0.000 0.426 148 R N -0.964 119.535 120.500 -0.002 0.000 2.081 148 R HA -0.097 4.243 4.340 0.000 0.000 0.235 148 R C 2.251 178.543 176.300 -0.013 0.000 1.131 148 R CA 1.443 57.536 56.100 -0.012 0.000 0.960 148 R CB -0.423 29.851 30.300 -0.044 0.000 0.856 148 R HN 0.165 nan 8.270 nan 0.000 0.436 149 V N 1.059 120.951 119.914 -0.037 0.000 2.343 149 V HA -0.270 3.850 4.120 0.000 0.000 0.247 149 V C 2.459 178.564 176.094 0.017 0.000 1.051 149 V CA 1.966 64.251 62.300 -0.026 0.000 1.036 149 V CB -0.742 31.058 31.823 -0.038 0.000 0.654 149 V HN 0.418 nan 8.190 nan 0.000 0.451 150 A N 0.819 123.676 122.820 0.061 0.000 1.883 150 A HA -0.232 4.088 4.320 0.000 0.000 0.217 150 A C 2.198 179.832 177.584 0.084 0.000 1.186 150 A CA 2.242 54.348 52.037 0.115 0.000 0.624 150 A CB -0.633 18.489 19.000 0.204 0.000 0.822 150 A HN 0.711 nan 8.150 nan 0.000 0.444 151 I N -2.125 118.480 120.570 0.058 0.000 2.252 151 I HA -0.043 4.127 4.170 0.000 0.000 0.245 151 I C 2.381 178.504 176.117 0.010 0.000 1.102 151 I CA 1.678 62.993 61.300 0.025 0.000 1.385 151 I CB -0.454 37.554 38.000 0.014 0.000 1.064 151 I HN 0.204 nan 8.210 nan 0.000 0.414 152 A N 1.622 124.444 122.820 0.004 0.000 1.883 152 A HA -0.274 4.046 4.320 0.000 0.000 0.217 152 A C 2.638 180.213 177.584 -0.016 0.000 1.186 152 A CA 2.254 54.281 52.037 -0.017 0.000 0.624 152 A CB -0.928 18.053 19.000 -0.031 0.000 0.822 152 A HN 0.605 nan 8.150 nan 0.000 0.444 153 R N -0.419 120.082 120.500 0.003 0.000 2.096 153 R HA -0.108 4.232 4.340 0.000 0.000 0.235 153 R C 2.265 178.578 176.300 0.020 0.000 1.127 153 R CA 1.502 57.609 56.100 0.011 0.000 0.968 153 R CB -0.440 29.884 30.300 0.041 0.000 0.861 153 R HN 0.444 nan 8.270 nan 0.000 0.440 154 A N 1.139 123.976 122.820 0.029 0.000 1.908 154 A HA -0.134 4.186 4.320 0.000 0.000 0.218 154 A C 2.193 179.778 177.584 0.001 0.000 1.181 154 A CA 1.263 53.312 52.037 0.019 0.000 0.627 154 A CB -0.513 18.489 19.000 0.003 0.000 0.818 154 A HN 0.359 nan 8.150 nan 0.000 0.445 155 L N -0.973 120.246 121.223 -0.007 0.000 2.093 155 L HA -0.167 4.173 4.340 0.000 0.000 0.208 155 L C 3.102 179.962 176.870 -0.015 0.000 1.085 155 L CA 0.822 55.654 54.840 -0.013 0.000 0.755 155 L CB -0.771 41.278 42.059 -0.017 0.000 0.904 155 L HN 0.464 nan 8.230 nan 0.000 0.435 156 A N 0.121 122.929 122.820 -0.020 0.000 1.954 156 A HA -0.314 4.006 4.320 0.000 0.000 0.222 156 A C 2.514 180.089 177.584 -0.014 0.000 1.199 156 A CA 2.569 54.589 52.037 -0.028 0.000 0.657 156 A CB -0.813 18.169 19.000 -0.030 0.000 0.823 156 A HN 0.435 nan 8.150 nan 0.000 0.463 157 S N -1.004 114.694 115.700 -0.004 0.000 2.370 157 S HA -0.100 4.370 4.470 0.000 0.000 0.226 157 S C 0.672 175.270 174.600 -0.003 0.000 1.033 157 S CA 1.012 59.212 58.200 0.001 0.000 1.011 157 S CB -0.321 62.883 63.200 0.007 0.000 0.852 157 S HN 0.686 nan 8.310 nan 0.000 0.457 158 N N 1.131 119.827 118.700 -0.006 0.000 3.038 158 N HA -0.078 4.662 4.740 0.000 0.000 0.257 158 N C -3.098 172.408 175.510 -0.006 0.000 1.098 158 N CA 0.303 53.348 53.050 -0.007 0.000 0.669 158 N CB -0.549 37.934 38.487 -0.006 0.000 1.007 158 N HN 0.338 nan 8.380 nan 0.000 0.574 159 P HA 0.364 nan 4.420 nan 0.000 0.287 159 P C 0.258 177.552 177.300 -0.011 0.000 1.290 159 P CA -0.451 62.644 63.100 -0.009 0.000 0.889 159 P CB 1.393 33.087 31.700 -0.010 0.000 1.190 160 K N -0.559 119.834 120.400 -0.012 0.000 2.323 160 K HA 0.236 4.556 4.320 0.000 0.000 0.197 160 K C 0.051 176.641 176.600 -0.017 0.000 1.043 160 K CA 0.402 56.681 56.287 -0.013 0.000 0.997 160 K CB 0.423 32.916 32.500 -0.012 0.000 0.807 160 K HN 0.166 nan 8.250 nan 0.000 0.497 161 V N 2.113 122.015 119.914 -0.021 0.000 2.577 161 V HA 0.284 4.404 4.120 0.000 0.000 0.303 161 V C -1.032 175.043 176.094 -0.032 0.000 1.042 161 V CA -0.881 61.403 62.300 -0.026 0.000 0.872 161 V CB 2.183 33.987 31.823 -0.031 0.000 0.998 161 V HN 0.123 nan 8.190 nan 0.000 0.423 162 L N 6.168 127.370 121.223 -0.036 0.000 2.282 162 L HA 0.634 4.974 4.340 0.000 0.000 0.288 162 L C -1.151 175.678 176.870 -0.069 0.000 1.033 162 L CA -0.540 54.271 54.840 -0.049 0.000 0.807 162 L CB 1.244 43.278 42.059 -0.042 0.000 1.209 162 L HN 0.558 nan 8.230 nan 0.000 0.423 163 L N 5.182 126.343 121.223 -0.105 0.000 2.282 163 L HA 0.391 4.731 4.340 0.000 0.000 0.288 163 L C -0.643 176.125 176.870 -0.171 0.000 1.033 163 L CA -0.497 54.269 54.840 -0.123 0.000 0.807 163 L CB 1.641 43.619 42.059 -0.135 0.000 1.209 163 L HN 0.638 nan 8.230 nan 0.000 0.423 164 C N 2.164 121.389 119.300 -0.126 0.000 2.303 164 C HA 0.408 4.868 4.460 0.000 0.000 0.326 164 C C -0.055 174.854 174.990 -0.136 0.000 1.285 164 C CA -0.379 58.559 59.018 -0.134 0.000 1.675 164 C CB 0.940 28.632 27.740 -0.080 0.000 2.289 164 C HN 0.658 nan 8.230 nan 0.000 0.512 165 D N 2.886 123.180 120.400 -0.177 0.000 2.389 165 D HA 0.187 4.827 4.640 0.000 0.000 0.256 165 D C 0.101 176.314 176.300 -0.146 0.000 1.239 165 D CA 0.032 53.939 54.000 -0.155 0.000 0.925 165 D CB 0.460 41.155 40.800 -0.175 0.000 1.145 165 D HN 0.583 nan 8.370 nan 0.000 0.542 166 E N 1.694 121.804 120.200 -0.150 0.000 2.360 166 E HA -0.243 4.107 4.350 0.000 0.000 0.238 166 E C 0.789 177.300 176.600 -0.149 0.000 1.186 166 E CA 0.784 57.079 56.400 -0.176 0.000 0.719 166 E CB -1.706 27.854 29.700 -0.233 0.000 1.236 166 E HN 0.584 nan 8.360 nan 0.000 0.386 167 A N 0.107 122.859 122.820 -0.114 0.000 1.898 167 A HA -0.146 4.174 4.320 0.000 0.000 0.216 167 A C 2.187 179.723 177.584 -0.080 0.000 1.181 167 A CA 2.092 54.073 52.037 -0.093 0.000 0.620 167 A CB -0.389 18.575 19.000 -0.060 0.000 0.819 167 A HN 0.444 nan 8.150 nan 0.000 0.442 168 T N -1.954 112.566 114.554 -0.057 0.000 3.107 168 T HA 0.057 4.407 4.350 0.000 0.000 0.249 168 T C 1.683 176.363 174.700 -0.034 0.000 1.096 168 T CA 1.023 63.107 62.100 -0.027 0.000 1.012 168 T CB -0.382 68.484 68.868 -0.003 0.000 0.977 168 T HN 0.585 nan 8.240 nan 0.000 0.527 169 S N 2.006 117.660 115.700 -0.077 0.000 2.382 169 S HA 0.042 4.512 4.470 0.000 0.000 0.228 169 S C 2.209 176.768 174.600 -0.069 0.000 1.027 169 S CA 0.697 58.860 58.200 -0.062 0.000 0.991 169 S CB -0.793 62.346 63.200 -0.102 0.000 0.823 169 S HN 0.695 nan 8.310 nan 0.000 0.469 170 A N 0.514 123.254 122.820 -0.135 0.000 2.275 170 A HA 0.558 4.878 4.320 0.000 0.000 0.212 170 A C 0.640 178.231 177.584 0.012 0.000 1.201 170 A CA -0.287 51.696 52.037 -0.090 0.000 0.843 170 A CB -0.260 18.621 19.000 -0.198 0.000 0.873 170 A HN 0.522 nan 8.150 nan 0.000 0.492 171 L N 1.239 122.473 121.223 0.019 0.000 2.309 171 L HA 0.340 4.680 4.340 0.000 0.000 0.282 171 L C -0.392 176.510 176.870 0.053 0.000 1.036 171 L CA -1.034 53.847 54.840 0.068 0.000 0.806 171 L CB 1.558 43.664 42.059 0.079 0.000 1.220 171 L HN 0.420 nan 8.230 nan 0.000 0.429 172 D N 2.910 123.346 120.400 0.059 0.000 2.368 172 D HA 0.095 4.735 4.640 0.000 0.000 0.240 172 D C -1.744 174.583 176.300 0.046 0.000 1.169 172 D CA -1.294 52.735 54.000 0.050 0.000 0.906 172 D CB 0.469 41.298 40.800 0.048 0.000 1.187 172 D HN 0.256 nan 8.370 nan 0.000 0.435 173 P HA -0.329 nan 4.420 nan 0.000 0.217 173 P C 1.179 178.502 177.300 0.039 0.000 1.151 173 P CA 2.044 65.170 63.100 0.044 0.000 0.849 173 P CB -0.091 31.638 31.700 0.048 0.000 0.787 174 A N -0.113 122.729 122.820 0.036 0.000 1.858 174 A HA -0.165 4.155 4.320 0.000 0.000 0.216 174 A C 2.434 180.036 177.584 0.031 0.000 1.190 174 A CA 2.707 54.763 52.037 0.031 0.000 0.617 174 A CB -1.925 17.092 19.000 0.029 0.000 0.827 174 A HN 0.211 nan 8.150 nan 0.000 0.443 175 T N -0.139 114.436 114.554 0.035 0.000 2.746 175 T HA -0.128 4.222 4.350 0.000 0.000 0.267 175 T C 1.998 176.721 174.700 0.038 0.000 1.039 175 T CA 1.960 64.083 62.100 0.038 0.000 1.142 175 T CB -0.613 68.287 68.868 0.053 0.000 0.866 175 T HN 0.571 nan 8.240 nan 0.000 0.444 176 T N 1.853 116.430 114.554 0.039 0.000 2.746 176 T HA -0.076 4.274 4.350 0.000 0.000 0.267 176 T C 2.152 176.869 174.700 0.028 0.000 1.039 176 T CA 1.018 63.138 62.100 0.034 0.000 1.142 176 T CB -0.161 68.728 68.868 0.034 0.000 0.866 176 T HN 0.379 nan 8.240 nan 0.000 0.444 177 R N 0.852 121.369 120.500 0.029 0.000 2.075 177 R HA 0.002 4.342 4.340 0.000 0.000 0.232 177 R C 2.933 179.245 176.300 0.019 0.000 1.126 177 R CA 1.380 57.495 56.100 0.024 0.000 0.963 177 R CB -0.337 29.977 30.300 0.024 0.000 0.858 177 R HN 0.262 nan 8.270 nan 0.000 0.435 178 S N 1.078 116.790 115.700 0.020 0.000 2.368 178 S HA -0.102 4.368 4.470 0.000 0.000 0.225 178 S C 1.982 176.591 174.600 0.015 0.000 1.030 178 S CA 1.092 59.302 58.200 0.015 0.000 0.999 178 S CB -0.162 63.047 63.200 0.014 0.000 0.844 178 S HN 0.225 nan 8.310 nan 0.000 0.459 179 I N 1.271 121.853 120.570 0.020 0.000 2.252 179 I HA -0.156 4.014 4.170 0.000 0.000 0.245 179 I C 2.039 178.164 176.117 0.013 0.000 1.102 179 I CA 1.026 62.338 61.300 0.020 0.000 1.385 179 I CB -0.365 37.654 38.000 0.033 0.000 1.064 179 I HN 0.235 nan 8.210 nan 0.000 0.414 180 L N 0.322 121.553 121.223 0.012 0.000 2.083 180 L HA -0.213 4.127 4.340 0.000 0.000 0.209 180 L C 2.483 179.355 176.870 0.004 0.000 1.083 180 L CA 1.446 56.290 54.840 0.006 0.000 0.752 180 L CB -0.607 41.456 42.059 0.008 0.000 0.899 180 L HN 0.277 nan 8.230 nan 0.000 0.433 181 E N -0.095 120.108 120.200 0.005 0.000 2.118 181 E HA -0.250 4.100 4.350 0.000 0.000 0.195 181 E C 2.162 178.762 176.600 0.000 0.000 0.992 181 E CA 0.881 57.282 56.400 0.002 0.000 0.804 181 E CB -0.117 29.584 29.700 0.003 0.000 0.741 181 E HN 0.269 nan 8.360 nan 0.000 0.458 182 L N 1.216 122.440 121.223 0.002 0.000 2.046 182 L HA -0.172 4.168 4.340 0.000 0.000 0.208 182 L C 2.081 178.950 176.870 -0.002 0.000 1.077 182 L CA 1.541 56.382 54.840 0.001 0.000 0.747 182 L CB -0.805 41.256 42.059 0.003 0.000 0.896 182 L HN 0.211 nan 8.230 nan 0.000 0.432 183 L N -0.238 120.984 121.223 -0.002 0.000 2.083 183 L HA -0.261 4.079 4.340 0.000 0.000 0.209 183 L C 2.662 179.528 176.870 -0.006 0.000 1.083 183 L CA 1.546 56.383 54.840 -0.006 0.000 0.752 183 L CB -0.549 41.505 42.059 -0.008 0.000 0.899 183 L HN 0.302 nan 8.230 nan 0.000 0.433 184 K N 0.141 120.538 120.400 -0.005 0.000 2.032 184 K HA -0.219 4.101 4.320 0.000 0.000 0.209 184 K C 1.716 178.312 176.600 -0.007 0.000 1.048 184 K CA 1.820 58.103 56.287 -0.007 0.000 0.927 184 K CB -0.053 32.443 32.500 -0.007 0.000 0.712 184 K HN 0.283 nan 8.250 nan 0.000 0.441 185 D N 0.999 121.395 120.400 -0.006 0.000 2.117 185 D HA -0.172 4.468 4.640 0.000 0.000 0.197 185 D C 1.975 178.271 176.300 -0.007 0.000 0.987 185 D CA 1.694 55.690 54.000 -0.006 0.000 0.829 185 D CB -0.159 40.638 40.800 -0.005 0.000 0.961 185 D HN 0.526 nan 8.370 nan 0.000 0.460 186 I N -0.500 120.066 120.570 -0.007 0.000 2.439 186 I HA -0.176 3.994 4.170 0.000 0.000 0.251 186 I C 2.104 178.216 176.117 -0.008 0.000 1.139 186 I CA 1.194 62.489 61.300 -0.008 0.000 1.438 186 I CB -0.359 37.635 38.000 -0.009 0.000 1.085 186 I HN -0.200 nan 8.210 nan 0.000 0.427 187 N N 1.853 120.549 118.700 -0.007 0.000 2.084 187 N HA -0.204 4.536 4.740 0.000 0.000 0.190 187 N C 2.072 177.578 175.510 -0.007 0.000 1.030 187 N CA 1.823 54.869 53.050 -0.006 0.000 0.849 187 N CB -0.184 38.299 38.487 -0.005 0.000 1.012 187 N HN 0.325 nan 8.380 nan 0.000 0.423 188 R N -0.463 120.032 120.500 -0.008 0.000 2.081 188 R HA -0.060 4.280 4.340 0.000 0.000 0.235 188 R C 2.205 178.500 176.300 -0.008 0.000 1.131 188 R CA 1.920 58.014 56.100 -0.009 0.000 0.960 188 R CB -0.131 30.163 30.300 -0.010 0.000 0.856 188 R HN 0.510 nan 8.270 nan 0.000 0.436 189 R N -0.316 120.179 120.500 -0.008 0.000 2.221 189 R HA 0.142 4.482 4.340 0.000 0.000 0.195 189 R C 1.995 178.291 176.300 -0.007 0.000 0.956 189 R CA 0.180 56.276 56.100 -0.007 0.000 1.064 189 R CB -0.347 29.949 30.300 -0.007 0.000 1.049 189 R HN 0.092 nan 8.270 nan 0.000 0.534 190 L N 1.310 122.529 121.223 -0.007 0.000 2.362 190 L HA 0.103 4.443 4.340 0.000 0.000 0.219 190 L C 1.153 178.018 176.870 -0.007 0.000 1.134 190 L CA 1.248 56.083 54.840 -0.007 0.000 0.807 190 L CB -0.374 41.680 42.059 -0.008 0.000 0.927 190 L HN 0.729 nan 8.230 nan 0.000 0.447 191 G N 0.378 109.174 108.800 -0.007 0.000 2.143 191 G HA2 -0.290 3.670 3.960 0.000 0.000 0.249 191 G HA3 -0.290 3.670 3.960 0.000 0.000 0.249 191 G C 0.029 174.926 174.900 -0.006 0.000 0.981 191 G CA 0.132 45.228 45.100 -0.006 0.000 0.665 191 G HN 0.193 nan 8.290 nan 0.000 0.528 192 L N 1.680 122.899 121.223 -0.007 0.000 2.453 192 L HA 0.658 4.998 4.340 0.000 0.000 0.272 192 L C 0.599 177.465 176.870 -0.006 0.000 1.182 192 L CA 0.492 55.327 54.840 -0.008 0.000 0.858 192 L CB 0.968 43.020 42.059 -0.010 0.000 1.120 192 L HN 0.085 nan 8.230 nan 0.000 0.474 193 T N 6.642 121.192 114.554 -0.007 0.000 2.744 193 T HA 0.540 4.890 4.350 0.000 0.000 0.291 193 T C -0.092 174.605 174.700 -0.005 0.000 0.957 193 T CA -0.136 61.962 62.100 -0.003 0.000 1.002 193 T CB -0.029 68.835 68.868 -0.007 0.000 0.919 193 T HN 0.437 nan 8.240 nan 0.000 0.468 194 I N 4.650 125.224 120.570 0.007 0.000 2.378 194 I HA 0.403 4.573 4.170 0.000 0.000 0.291 194 I C -0.693 175.441 176.117 0.028 0.000 0.992 194 I CA -0.965 60.338 61.300 0.005 0.000 1.154 194 I CB 1.750 39.752 38.000 0.003 0.000 1.315 194 I HN 0.310 nan 8.210 nan 0.000 0.448 195 L N 8.234 129.460 121.223 0.006 0.000 2.301 195 L HA 0.482 4.822 4.340 0.000 0.000 0.278 195 L C -0.902 175.977 176.870 0.016 0.000 1.022 195 L CA -0.448 54.407 54.840 0.024 0.000 0.854 195 L CB 1.028 43.064 42.059 -0.039 0.000 1.226 195 L HN 0.478 nan 8.230 nan 0.000 0.429 196 L N 5.407 126.664 121.223 0.058 0.000 2.375 196 L HA 0.636 4.976 4.340 0.000 0.000 0.271 196 L C -0.834 176.050 176.870 0.024 0.000 1.107 196 L CA 0.103 54.956 54.840 0.022 0.000 0.806 196 L CB 1.372 43.442 42.059 0.018 0.000 1.146 196 L HN 0.664 nan 8.230 nan 0.000 0.447 197 I N 3.320 123.876 120.570 -0.024 0.000 2.533 197 I HA 0.703 4.873 4.170 0.000 0.000 0.290 197 I C -0.727 175.348 176.117 -0.072 0.000 1.056 197 I CA 0.325 61.605 61.300 -0.033 0.000 1.057 197 I CB 1.972 39.947 38.000 -0.042 0.000 1.240 197 I HN 0.749 nan 8.210 nan 0.000 0.423 198 T N 4.230 118.745 114.554 -0.064 0.000 2.840 198 T HA 0.383 4.733 4.350 0.000 0.000 0.317 198 T C 0.546 175.226 174.700 -0.033 0.000 1.401 198 T CA -0.235 61.812 62.100 -0.088 0.000 1.028 198 T CB 0.815 69.657 68.868 -0.043 0.000 1.317 198 T HN 0.714 nan 8.240 nan 0.000 0.495 199 H N 0.911 119.972 119.070 -0.016 0.000 2.357 199 H HA 0.126 4.682 4.556 0.000 0.000 0.301 199 H C 0.122 175.445 175.328 -0.009 0.000 1.082 199 H CA 0.863 56.906 56.048 -0.009 0.000 1.342 199 H CB 0.434 30.193 29.762 -0.005 0.000 1.389 199 H HN 0.450 nan 8.280 nan 0.000 0.511 200 E N 0.295 120.569 120.200 0.123 0.000 2.199 200 E HA 0.188 4.538 4.350 0.000 0.000 0.269 200 E C -0.090 176.509 176.600 -0.002 0.000 0.899 200 E CA -0.351 56.079 56.400 0.051 0.000 0.772 200 E CB 1.834 31.578 29.700 0.074 0.000 1.155 200 E HN 0.155 nan 8.360 nan 0.000 0.408 201 M N 1.757 121.319 119.600 -0.064 0.000 2.628 201 M HA -0.021 4.459 4.480 0.000 0.000 0.232 201 M C 0.087 176.371 176.300 -0.027 0.000 1.128 201 M CA 0.509 55.774 55.300 -0.058 0.000 1.040 201 M CB -0.126 32.413 32.600 -0.102 0.000 1.608 201 M HN 0.578 nan 8.290 nan 0.000 0.507 202 D N 0.707 121.098 120.400 -0.016 0.000 2.117 202 D HA -0.121 4.519 4.640 0.000 0.000 0.197 202 D C 2.103 178.419 176.300 0.028 0.000 0.987 202 D CA 1.248 55.262 54.000 0.024 0.000 0.829 202 D CB -0.033 40.797 40.800 0.050 0.000 0.961 202 D HN 0.181 nan 8.370 nan 0.000 0.460 203 V N 0.916 120.841 119.914 0.018 0.000 2.295 203 V HA -0.212 3.908 4.120 0.000 0.000 0.246 203 V C 2.730 178.826 176.094 0.003 0.000 1.049 203 V CA 1.044 63.350 62.300 0.009 0.000 1.024 203 V CB -0.567 31.256 31.823 -0.001 0.000 0.648 203 V HN 0.047 nan 8.190 nan 0.000 0.447 204 V N -0.164 119.750 119.914 0.001 0.000 2.332 204 V HA -0.287 3.833 4.120 0.000 0.000 0.248 204 V C 2.484 178.587 176.094 0.014 0.000 1.055 204 V CA 2.066 64.363 62.300 -0.005 0.000 1.038 204 V CB -0.725 31.095 31.823 -0.005 0.000 0.651 204 V HN 0.561 nan 8.190 nan 0.000 0.450 205 K N -0.209 120.222 120.400 0.051 0.000 2.057 205 K HA -0.161 4.159 4.320 0.000 0.000 0.207 205 K C 2.373 178.974 176.600 0.002 0.000 1.049 205 K CA 1.423 57.737 56.287 0.045 0.000 0.931 205 K CB -0.273 32.282 32.500 0.092 0.000 0.714 205 K HN 0.408 nan 8.250 nan 0.000 0.440 206 R N 0.714 121.220 120.500 0.011 0.000 2.081 206 R HA -0.079 4.261 4.340 0.000 0.000 0.235 206 R C 2.312 178.605 176.300 -0.012 0.000 1.131 206 R CA 1.665 57.766 56.100 0.000 0.000 0.960 206 R CB -0.211 30.095 30.300 0.009 0.000 0.856 206 R HN 0.381 nan 8.270 nan 0.000 0.436 207 I N -3.988 116.574 120.570 -0.014 0.000 4.227 207 I HA 0.254 4.424 4.170 0.000 0.000 0.334 207 I C 0.014 176.114 176.117 -0.029 0.000 1.341 207 I CA -0.514 60.775 61.300 -0.019 0.000 1.123 207 I CB 0.598 38.592 38.000 -0.011 0.000 1.097 207 I HN -0.139 nan 8.210 nan 0.000 0.399 208 C N 2.672 121.947 119.300 -0.043 0.000 2.452 208 C HA 0.310 4.770 4.460 0.000 0.000 0.379 208 C C 1.200 176.136 174.990 -0.090 0.000 1.275 208 C CA -0.160 58.816 59.018 -0.071 0.000 2.056 208 C CB 0.890 28.570 27.740 -0.099 0.000 2.506 208 C HN 0.455 nan 8.230 nan 0.000 0.560 209 D N 0.160 120.504 120.400 -0.092 0.000 2.338 209 D HA 0.111 4.751 4.640 0.000 0.000 0.224 209 D C 0.209 176.428 176.300 -0.134 0.000 0.967 209 D CA 0.859 54.807 54.000 -0.086 0.000 0.896 209 D CB 0.262 41.042 40.800 -0.033 0.000 1.028 209 D HN 0.556 nan 8.370 nan 0.000 0.493 210 C N 0.466 119.632 119.300 -0.223 0.000 2.634 210 C HA 0.766 5.226 4.460 0.000 0.000 0.313 210 C C -0.120 174.371 174.990 -0.832 0.000 1.198 210 C CA -0.907 57.874 59.018 -0.395 0.000 1.605 210 C CB 2.383 30.011 27.740 -0.187 0.000 2.196 210 C HN 0.010 nan 8.230 nan 0.000 0.486 211 V N 1.350 120.839 119.914 -0.707 0.000 3.078 211 V HA 0.964 5.084 4.120 0.000 0.000 0.311 211 V C -0.895 174.966 176.094 -0.390 0.000 1.138 211 V CA -0.150 61.792 62.300 -0.596 0.000 1.007 211 V CB 2.178 33.845 31.823 -0.260 0.000 1.045 211 V HN 1.268 nan 8.190 nan 0.000 0.432 212 A N 3.874 126.585 122.820 -0.183 0.000 2.422 212 A HA 0.840 5.160 4.320 0.000 0.000 0.302 212 A C -1.432 176.154 177.584 0.004 0.000 1.041 212 A CA -0.507 51.538 52.037 0.013 0.000 0.708 212 A CB 1.965 21.091 19.000 0.210 0.000 1.257 212 A HN 1.056 nan 8.150 nan 0.000 0.414 213 V N 2.807 122.725 119.914 0.007 0.000 2.370 213 V HA 0.481 4.601 4.120 0.000 0.000 0.283 213 V C -0.717 175.387 176.094 0.018 0.000 1.023 213 V CA -0.182 62.121 62.300 0.005 0.000 0.857 213 V CB 0.975 32.798 31.823 0.000 0.000 0.985 213 V HN 0.680 nan 8.190 nan 0.000 0.443 214 I N 3.849 124.434 120.570 0.024 0.000 2.389 214 I HA 0.537 4.707 4.170 0.000 0.000 0.288 214 I C 0.084 176.215 176.117 0.024 0.000 0.999 214 I CA 0.382 61.698 61.300 0.026 0.000 1.129 214 I CB 1.996 40.017 38.000 0.035 0.000 1.288 214 I HN 0.596 nan 8.210 nan 0.000 0.444 215 S N 4.344 120.055 115.700 0.019 0.000 2.538 215 S HA 0.476 4.946 4.470 0.000 0.000 0.288 215 S C -0.222 174.388 174.600 0.017 0.000 1.108 215 S CA -0.620 57.591 58.200 0.018 0.000 0.971 215 S CB 0.512 63.721 63.200 0.016 0.000 1.041 215 S HN 0.730 nan 8.310 nan 0.000 0.483 216 N N 2.518 121.228 118.700 0.017 0.000 2.725 216 N HA -0.200 4.540 4.740 0.000 0.000 0.251 216 N C 0.681 176.203 175.510 0.020 0.000 1.031 216 N CA 0.976 54.036 53.050 0.017 0.000 0.720 216 N CB -1.210 37.285 38.487 0.014 0.000 0.930 216 N HN 1.206 nan 8.380 nan 0.000 0.543 217 G N -1.400 107.415 108.800 0.025 0.000 2.175 217 G HA2 -0.352 3.608 3.960 0.000 0.000 0.265 217 G HA3 -0.352 3.608 3.960 0.000 0.000 0.265 217 G C -0.156 174.758 174.900 0.023 0.000 0.979 217 G CA 0.964 46.081 45.100 0.029 0.000 0.663 217 G HN 0.608 nan 8.290 nan 0.000 0.533 218 E N -1.192 119.020 120.200 0.019 0.000 2.369 218 E HA 0.664 5.014 4.350 0.000 0.000 0.270 218 E C -0.495 176.113 176.600 0.014 0.000 0.909 218 E CA -1.053 55.355 56.400 0.013 0.000 0.775 218 E CB 1.703 31.407 29.700 0.007 0.000 1.270 218 E HN 0.137 nan 8.360 nan 0.000 0.445 219 L N 3.069 124.299 121.223 0.011 0.000 2.265 219 L HA 0.230 4.570 4.340 0.000 0.000 0.289 219 L C 0.957 177.824 176.870 -0.006 0.000 1.033 219 L CA -0.423 54.426 54.840 0.015 0.000 0.814 219 L CB 0.653 42.730 42.059 0.029 0.000 1.203 219 L HN 0.574 nan 8.230 nan 0.000 0.423 220 I N 1.197 121.760 120.570 -0.010 0.000 2.163 220 I HA -0.023 4.147 4.170 0.000 0.000 0.240 220 I C 0.770 176.844 176.117 -0.071 0.000 1.081 220 I CA 1.294 62.570 61.300 -0.040 0.000 1.353 220 I CB -0.399 37.591 38.000 -0.018 0.000 1.054 220 I HN 0.649 nan 8.210 nan 0.000 0.407 221 E N 0.072 120.251 120.200 -0.034 0.000 2.314 221 E HA 0.456 4.806 4.350 0.000 0.000 0.272 221 E C -0.684 175.912 176.600 -0.008 0.000 0.884 221 E CA -0.478 55.903 56.400 -0.032 0.000 0.753 221 E CB 2.596 32.293 29.700 -0.006 0.000 1.213 221 E HN 0.086 nan 8.360 nan 0.000 0.432 222 Q N 2.701 122.501 119.800 -0.001 0.000 2.274 222 Q HA 0.370 4.710 4.340 0.000 0.000 0.268 222 Q C -1.768 174.229 176.000 -0.005 0.000 1.015 222 Q CA -0.369 55.448 55.803 0.023 0.000 0.775 222 Q CB 1.316 30.108 28.738 0.088 0.000 1.256 222 Q HN 0.486 nan 8.270 nan 0.000 0.442 223 D N 0.469 120.836 120.400 -0.055 0.000 2.809 223 D HA 0.128 4.768 4.640 0.000 0.000 0.336 223 D C -0.996 175.226 176.300 -0.130 0.000 1.367 223 D CA -0.213 53.741 54.000 -0.076 0.000 0.815 223 D CB 1.406 42.158 40.800 -0.080 0.000 1.381 223 D HN 0.571 nan 8.370 nan 0.000 0.471 224 T N -1.458 113.019 114.554 -0.128 0.000 2.860 224 T HA 0.249 4.599 4.350 0.000 0.000 0.299 224 T C 1.489 176.085 174.700 -0.173 0.000 1.045 224 T CA -0.353 61.659 62.100 -0.147 0.000 1.071 224 T CB 0.626 69.418 68.868 -0.128 0.000 0.985 224 T HN 0.090 nan 8.240 nan 0.000 0.537 225 V N 2.715 122.530 119.914 -0.166 0.000 2.392 225 V HA -0.152 3.968 4.120 0.000 0.000 0.249 225 V C 3.049 179.015 176.094 -0.213 0.000 1.059 225 V CA 2.347 64.561 62.300 -0.143 0.000 1.051 225 V CB -1.178 30.564 31.823 -0.135 0.000 0.658 225 V HN 1.015 nan 8.190 nan 0.000 0.455 226 S N -0.414 115.138 115.700 -0.245 0.000 2.370 226 S HA -0.215 4.255 4.470 0.000 0.000 0.226 226 S C 1.765 176.023 174.600 -0.569 0.000 1.033 226 S CA 1.485 59.502 58.200 -0.304 0.000 1.011 226 S CB -0.276 62.816 63.200 -0.180 0.000 0.852 226 S HN 0.709 nan 8.310 nan 0.000 0.457 227 E N 0.678 120.589 120.200 -0.482 0.000 2.489 227 E HA 0.068 4.418 4.350 0.000 0.000 0.193 227 E C -0.559 175.557 176.600 -0.806 0.000 1.057 227 E CA -0.087 55.923 56.400 -0.649 0.000 0.866 227 E CB 0.294 29.828 29.700 -0.277 0.000 0.916 227 E HN 0.181 nan 8.360 nan 0.000 0.500 228 V N 1.607 121.167 119.914 -0.590 0.000 2.405 228 V HA 0.084 4.204 4.120 0.000 0.000 0.264 228 V C 0.218 176.180 176.094 -0.220 0.000 1.048 228 V CA 0.811 62.943 62.300 -0.280 0.000 0.966 228 V CB -0.230 31.556 31.823 -0.062 0.000 1.015 228 V HN 0.246 nan 8.190 nan 0.000 0.477 229 F N 1.090 121.100 119.950 0.100 0.000 2.743 229 F HA 0.011 4.538 4.527 0.000 0.000 0.356 229 F C 2.236 178.049 175.800 0.022 0.000 0.845 229 F CA 0.286 58.321 58.000 0.058 0.000 1.058 229 F CB 0.317 39.358 39.000 0.068 0.000 0.952 229 F HN 0.425 nan 8.300 nan 0.000 0.620 230 S N -0.368 115.466 115.700 0.224 0.000 2.348 230 S HA -0.112 4.358 4.470 0.000 0.000 0.221 230 S C 0.170 174.749 174.600 -0.035 0.000 1.033 230 S CA 1.545 59.828 58.200 0.139 0.000 1.010 230 S CB -0.210 63.146 63.200 0.259 0.000 0.891 230 S HN 0.308 nan 8.310 nan 0.000 0.442 231 H N -1.018 118.074 119.070 0.037 0.000 2.821 231 H HA 0.410 4.966 4.556 0.000 0.000 0.373 231 H C -1.643 173.690 175.328 0.009 0.000 1.165 231 H CA -1.467 54.593 56.048 0.020 0.000 1.154 231 H CB 1.153 30.924 29.762 0.016 0.000 1.765 231 H HN -0.149 nan 8.280 nan 0.000 0.549 232 P HA -0.351 nan 4.420 nan 0.000 0.235 232 P C -0.469 176.850 177.300 0.031 0.000 0.957 232 P CA 2.189 65.320 63.100 0.052 0.000 1.075 232 P CB 0.062 31.800 31.700 0.065 0.000 0.661 233 K N -0.739 119.682 120.400 0.036 0.000 2.278 233 K HA 0.168 4.488 4.320 0.000 0.000 0.237 233 K C 1.146 177.731 176.600 -0.025 0.000 1.229 233 K CA 0.112 56.401 56.287 0.003 0.000 1.155 233 K CB -0.283 32.216 32.500 -0.001 0.000 1.590 233 K HN 0.139 nan 8.250 nan 0.000 0.290 234 T N 2.026 116.564 114.554 -0.028 0.000 2.770 234 T HA -0.023 4.327 4.350 0.000 0.000 0.263 234 T C -1.743 172.904 174.700 -0.088 0.000 1.039 234 T CA 0.555 62.620 62.100 -0.059 0.000 1.142 234 T CB -0.367 68.477 68.868 -0.041 0.000 0.868 234 T HN 0.417 nan 8.240 nan 0.000 0.435 235 P HA 0.154 nan 4.420 nan 0.000 0.269 235 P C 0.488 177.721 177.300 -0.113 0.000 1.209 235 P CA 0.303 63.386 63.100 -0.028 0.000 0.776 235 P CB 0.708 32.426 31.700 0.031 0.000 0.876 236 L N -0.732 120.344 121.223 -0.246 0.000 5.279 236 L HA -0.301 4.039 4.340 0.000 0.000 0.428 236 L C 1.230 177.904 176.870 -0.326 0.000 0.974 236 L CA 2.061 56.697 54.840 -0.339 0.000 1.338 236 L CB -3.036 38.919 42.059 -0.174 0.000 1.740 236 L HN 0.362 nan 8.230 nan 0.000 0.657 237 A N -0.777 121.864 122.820 -0.299 0.000 2.220 237 A HA 0.245 4.565 4.320 0.000 0.000 0.211 237 A C 1.833 179.063 177.584 -0.590 0.000 1.176 237 A CA 0.945 52.745 52.037 -0.394 0.000 0.834 237 A CB -0.045 18.836 19.000 -0.197 0.000 0.868 237 A HN 0.655 nan 8.150 nan 0.000 0.488 238 Q N -0.132 119.420 119.800 -0.413 0.000 2.141 238 Q HA 0.200 4.540 4.340 0.000 0.000 0.248 238 Q C -0.013 175.690 176.000 -0.496 0.000 0.834 238 Q CA -0.172 55.448 55.803 -0.305 0.000 1.096 238 Q CB -0.009 28.682 28.738 -0.079 0.000 1.189 238 Q HN 0.392 nan 8.270 nan 0.000 0.471 239 K N 1.905 121.887 120.400 -0.697 0.000 2.199 239 K HA 0.052 4.372 4.320 0.000 0.000 0.226 239 K C -0.173 175.945 176.600 -0.802 0.000 1.237 239 K CA -0.302 55.185 56.287 -1.333 0.000 1.170 239 K CB -0.492 31.486 32.500 -0.869 0.000 1.418 239 K HN 0.098 nan 8.250 nan 0.000 0.255 240 F N 1.147 121.074 119.950 -0.038 0.000 1.885 240 F HA -0.289 4.238 4.527 0.000 0.000 0.100 240 F C 0.666 176.477 175.800 0.019 0.000 0.380 240 F CA -0.003 57.987 58.000 -0.017 0.000 0.526 240 F CB -0.655 38.337 39.000 -0.014 0.000 0.759 240 F HN 0.037 nan 8.300 nan 0.000 0.666 241 I N -0.348 120.435 120.570 0.355 0.000 2.569 241 I HA 0.242 4.412 4.170 0.000 0.000 0.290 241 I C 0.575 176.791 176.117 0.165 0.000 1.088 241 I CA -0.973 60.449 61.300 0.204 0.000 1.047 241 I CB 1.164 39.238 38.000 0.123 0.000 1.237 241 I HN 0.667 nan 8.210 nan 0.000 0.421 242 Q N 3.039 122.905 119.800 0.111 0.000 2.297 242 Q HA -0.151 4.189 4.340 0.000 0.000 0.208 242 Q C 1.956 177.982 176.000 0.043 0.000 0.981 242 Q CA 2.069 57.879 55.803 0.013 0.000 0.876 242 Q CB 0.019 28.784 28.738 0.045 0.000 0.921 242 Q HN 0.802 nan 8.270 nan 0.000 0.446 243 S N -1.495 114.240 115.700 0.058 0.000 2.370 243 S HA -0.169 4.301 4.470 0.000 0.000 0.226 243 S C 1.714 176.334 174.600 0.034 0.000 1.033 243 S CA 1.766 59.987 58.200 0.035 0.000 1.011 243 S CB -0.417 62.796 63.200 0.023 0.000 0.852 243 S HN 0.635 nan 8.310 nan 0.000 0.457 244 T N 2.337 116.916 114.554 0.042 0.000 2.701 244 T HA -0.006 4.344 4.350 0.000 0.000 0.263 244 T C 1.685 176.383 174.700 -0.003 0.000 1.040 244 T CA 1.487 63.604 62.100 0.028 0.000 1.147 244 T CB -0.401 68.502 68.868 0.059 0.000 0.865 244 T HN 0.227 nan 8.240 nan 0.000 0.426 245 L N 0.239 121.433 121.223 -0.048 0.000 2.093 245 L HA 0.003 4.343 4.340 0.000 0.000 0.208 245 L C 2.214 179.054 176.870 -0.052 0.000 1.085 245 L CA 1.526 56.311 54.840 -0.092 0.000 0.755 245 L CB -0.930 40.992 42.059 -0.228 0.000 0.904 245 L HN 0.385 nan 8.230 nan 0.000 0.435 246 H N -0.693 118.315 119.070 -0.103 0.000 2.523 246 H HA -0.215 4.341 4.556 0.000 0.000 0.296 246 H C 2.072 177.350 175.328 -0.083 0.000 1.106 246 H CA 1.128 57.126 56.048 -0.083 0.000 1.230 246 H CB 0.030 29.752 29.762 -0.068 0.000 1.359 246 H HN 0.256 nan 8.280 nan 0.000 0.552 247 L N -0.236 121.014 121.223 0.045 0.000 2.083 247 L HA -0.178 4.162 4.340 0.000 0.000 0.209 247 L C 1.374 178.198 176.870 -0.077 0.000 1.083 247 L CA 1.296 56.101 54.840 -0.058 0.000 0.752 247 L CB -0.194 41.796 42.059 -0.115 0.000 0.899 247 L HN 0.376 nan 8.230 nan 0.000 0.433 248 D N -0.618 119.759 120.400 -0.038 0.000 2.349 248 D HA 0.031 4.671 4.640 0.000 0.000 0.214 248 D C 2.167 178.453 176.300 -0.025 0.000 1.063 248 D CA 0.142 54.143 54.000 0.001 0.000 0.847 248 D CB 0.455 41.258 40.800 0.004 0.000 0.933 248 D HN 0.165 nan 8.370 nan 0.000 0.513 249 I N 1.797 122.318 120.570 -0.082 0.000 2.163 249 I HA -0.116 4.054 4.170 0.000 0.000 0.243 249 I C -1.250 174.835 176.117 -0.054 0.000 1.085 249 I CA 0.967 62.169 61.300 -0.163 0.000 1.347 249 I CB -2.166 35.548 38.000 -0.475 0.000 1.044 249 I HN -0.033 nan 8.210 nan 0.000 0.408 250 P HA 0.018 nan 4.420 nan 0.000 0.263 250 P C 0.617 177.962 177.300 0.075 0.000 1.601 250 P CA 0.082 63.213 63.100 0.051 0.000 1.161 250 P CB -0.226 31.517 31.700 0.073 0.000 1.730 251 E N 2.945 123.170 120.200 0.043 0.000 2.401 251 E HA -0.209 4.141 4.350 0.000 0.000 0.199 251 E C 0.743 177.384 176.600 0.069 0.000 1.023 251 E CA 0.987 57.415 56.400 0.048 0.000 0.859 251 E CB -0.568 29.140 29.700 0.013 0.000 0.780 251 E HN 0.407 nan 8.360 nan 0.000 0.523 252 D N 0.800 121.247 120.400 0.078 0.000 2.144 252 D HA -0.268 4.372 4.640 0.000 0.000 0.199 252 D C 1.952 178.312 176.300 0.099 0.000 0.984 252 D CA 0.982 55.025 54.000 0.071 0.000 0.834 252 D CB -0.999 39.844 40.800 0.071 0.000 0.955 252 D HN 0.344 nan 8.370 nan 0.000 0.465 253 Y N 0.985 121.295 120.300 0.016 0.000 2.200 253 Y HA -0.110 4.440 4.550 0.000 0.000 0.290 253 Y C 2.560 178.470 175.900 0.017 0.000 1.137 253 Y CA 1.795 59.907 58.100 0.021 0.000 1.163 253 Y CB -0.104 38.369 38.460 0.022 0.000 0.988 253 Y HN -0.038 nan 8.280 nan 0.000 0.518 254 Q N -0.043 119.883 119.800 0.210 0.000 2.084 254 Q HA -0.236 4.104 4.340 0.000 0.000 0.202 254 Q C 2.077 178.099 176.000 0.037 0.000 0.978 254 Q CA 1.835 57.705 55.803 0.113 0.000 0.844 254 Q CB -0.247 28.537 28.738 0.076 0.000 0.898 254 Q HN 0.740 nan 8.270 nan 0.000 0.426 255 E N 0.614 120.828 120.200 0.023 0.000 2.347 255 E HA -0.155 4.195 4.350 0.000 0.000 0.196 255 E C 1.725 178.312 176.600 -0.022 0.000 1.008 255 E CA 0.367 56.768 56.400 0.002 0.000 0.852 255 E CB -0.082 29.620 29.700 0.003 0.000 0.783 255 E HN 0.232 nan 8.360 nan 0.000 0.505 256 R N 0.356 120.817 120.500 -0.065 0.000 2.096 256 R HA -0.033 4.307 4.340 0.000 0.000 0.235 256 R C 0.810 177.070 176.300 -0.067 0.000 1.127 256 R CA 0.577 56.610 56.100 -0.112 0.000 0.968 256 R CB -0.480 29.652 30.300 -0.280 0.000 0.861 256 R HN 0.193 nan 8.270 nan 0.000 0.440 257 L N 2.540 123.727 121.223 -0.059 0.000 2.500 257 L HA 0.002 4.342 4.340 0.000 0.000 0.272 257 L C -0.561 176.347 176.870 0.063 0.000 1.149 257 L CA 0.753 55.596 54.840 0.006 0.000 0.897 257 L CB 0.714 42.777 42.059 0.008 0.000 1.178 257 L HN 0.047 nan 8.230 nan 0.000 0.473 258 Q N 4.196 124.083 119.800 0.145 0.000 2.314 258 Q HA 0.402 4.742 4.340 0.000 0.000 0.259 258 Q C 0.936 177.063 176.000 0.213 0.000 0.951 258 Q CA 0.093 56.001 55.803 0.175 0.000 0.909 258 Q CB 1.723 30.609 28.738 0.246 0.000 1.236 258 Q HN 0.918 nan 8.270 nan 0.000 0.444 259 A N 3.625 126.530 122.820 0.141 0.000 1.933 259 A HA -0.139 4.181 4.320 0.000 0.000 0.218 259 A C 0.599 178.306 177.584 0.206 0.000 1.175 259 A CA 1.085 53.200 52.037 0.130 0.000 0.628 259 A CB -0.048 18.996 19.000 0.073 0.000 0.814 259 A HN 0.713 nan 8.150 nan 0.000 0.444 260 E N 0.853 121.170 120.200 0.196 0.000 2.392 260 E HA 0.183 4.533 4.350 0.000 0.000 0.264 260 E C -2.437 174.337 176.600 0.290 0.000 1.024 260 E CA -1.510 55.007 56.400 0.194 0.000 0.903 260 E CB 0.283 30.067 29.700 0.140 0.000 0.963 260 E HN 0.341 nan 8.360 nan 0.000 0.432 261 P HA 0.228 nan 4.420 nan 0.000 0.296 261 P C -1.121 176.111 177.300 -0.113 0.000 1.306 261 P CA -0.296 62.703 63.100 -0.168 0.000 0.818 261 P CB 0.309 31.929 31.700 -0.133 0.000 0.969 262 F N -0.842 118.892 119.950 -0.360 0.000 2.643 262 F HA 0.630 5.157 4.527 0.000 0.000 0.314 262 F C -0.405 175.263 175.800 -0.219 0.000 1.096 262 F CA -1.032 56.842 58.000 -0.209 0.000 0.953 262 F CB 0.531 39.464 39.000 -0.113 0.000 1.345 262 F HN 0.052 nan 8.300 nan 0.000 0.468 263 T N 0.728 115.270 114.554 -0.020 0.000 2.860 263 T HA 0.186 4.536 4.350 0.000 0.000 0.299 263 T C -0.691 173.978 174.700 -0.052 0.000 1.045 263 T CA 0.356 62.404 62.100 -0.087 0.000 1.071 263 T CB 0.097 68.961 68.868 -0.007 0.000 0.985 263 T HN 0.755 nan 8.240 nan 0.000 0.537 264 D N -0.406 119.941 120.400 -0.087 0.000 2.746 264 D HA -0.140 4.500 4.640 0.000 0.000 0.236 264 D C 0.137 176.400 176.300 -0.062 0.000 1.129 264 D CA 0.790 54.770 54.000 -0.033 0.000 0.691 264 D CB -1.798 39.032 40.800 0.051 0.000 1.077 264 D HN 0.870 nan 8.370 nan 0.000 0.432 265 C N -3.890 115.262 119.300 -0.246 0.000 3.323 265 C HA 0.864 5.324 4.460 0.000 0.000 0.324 265 C C 0.052 174.946 174.990 -0.161 0.000 1.428 265 C CA -0.915 57.953 59.018 -0.250 0.000 1.368 265 C CB 2.132 29.444 27.740 -0.714 0.000 1.731 265 C HN 0.085 nan 8.230 nan 0.000 0.455 266 V N 2.360 122.253 119.914 -0.034 0.000 2.960 266 V HA 0.809 4.929 4.120 0.000 0.000 0.315 266 V C -2.147 173.998 176.094 0.085 0.000 1.087 266 V CA -1.599 60.708 62.300 0.012 0.000 0.982 266 V CB 2.797 34.561 31.823 -0.099 0.000 1.039 266 V HN 0.973 nan 8.190 nan 0.000 0.437 267 P HA 0.315 nan 4.420 nan 0.000 0.286 267 P C -1.143 176.058 177.300 -0.164 0.000 1.261 267 P CA -0.646 62.371 63.100 -0.138 0.000 0.821 267 P CB 1.397 32.985 31.700 -0.186 0.000 1.013 268 M N 3.696 123.184 119.600 -0.187 0.000 2.180 268 M HA 0.377 4.857 4.480 0.000 0.000 0.350 268 M C -1.287 174.937 176.300 -0.126 0.000 1.125 268 M CA -0.696 54.542 55.300 -0.102 0.000 1.031 268 M CB 0.335 32.912 32.600 -0.038 0.000 1.623 268 M HN 0.264 nan 8.290 nan 0.000 0.451 269 L N 4.307 125.478 121.223 -0.088 0.000 2.346 269 L HA 0.630 4.970 4.340 0.000 0.000 0.274 269 L C -0.216 176.619 176.870 -0.058 0.000 1.007 269 L CA -1.012 53.774 54.840 -0.090 0.000 0.818 269 L CB 1.887 43.894 42.059 -0.087 0.000 1.284 269 L HN 0.662 nan 8.230 nan 0.000 0.424 270 R N 3.325 123.787 120.500 -0.064 0.000 2.229 270 R HA 0.557 4.897 4.340 0.000 0.000 0.332 270 R C -1.432 174.826 176.300 -0.070 0.000 0.989 270 R CA -0.508 55.566 56.100 -0.043 0.000 0.842 270 R CB 0.804 31.081 30.300 -0.038 0.000 1.119 270 R HN 0.591 nan 8.270 nan 0.000 0.456 271 L N 3.581 124.766 121.223 -0.064 0.000 2.296 271 L HA 0.456 4.796 4.340 0.000 0.000 0.286 271 L C 0.119 176.895 176.870 -0.158 0.000 1.023 271 L CA -0.504 54.225 54.840 -0.184 0.000 0.812 271 L CB 1.827 43.739 42.059 -0.245 0.000 1.223 271 L HN 0.517 nan 8.230 nan 0.000 0.421 272 E N 3.012 123.079 120.200 -0.223 0.000 2.199 272 E HA 0.449 4.799 4.350 0.000 0.000 0.265 272 E C -1.583 174.902 176.600 -0.192 0.000 0.882 272 E CA -0.647 55.700 56.400 -0.088 0.000 0.759 272 E CB 1.379 31.042 29.700 -0.062 0.000 1.148 272 E HN 0.329 nan 8.360 nan 0.000 0.412 273 F N 2.772 122.660 119.950 -0.104 0.000 2.404 273 F HA 0.215 4.742 4.527 0.000 0.000 0.354 273 F C 1.048 176.709 175.800 -0.231 0.000 1.122 273 F CA -0.666 57.264 58.000 -0.116 0.000 1.080 273 F CB 1.591 40.538 39.000 -0.088 0.000 1.131 273 F HN 0.342 nan 8.300 nan 0.000 0.471 274 T N -0.198 114.275 114.554 -0.134 0.000 2.849 274 T HA 0.332 4.682 4.350 0.000 0.000 0.284 274 T C 0.981 175.447 174.700 -0.390 0.000 1.004 274 T CA -0.630 61.213 62.100 -0.429 0.000 1.021 274 T CB 1.342 70.042 68.868 -0.280 0.000 1.013 274 T HN 0.851 nan 8.240 nan 0.000 0.527 275 G N 1.969 110.368 108.800 -0.668 0.000 2.459 275 G HA2 0.097 4.057 3.960 0.000 0.000 0.290 275 G HA3 0.097 4.057 3.960 0.000 0.000 0.290 275 G C 0.531 175.365 174.900 -0.110 0.000 0.646 275 G CA -0.125 44.835 45.100 -0.234 0.000 2.078 275 G HN 0.858 nan 8.290 nan 0.000 0.508 276 Q N 0.837 120.589 119.800 -0.081 0.000 1.967 276 Q HA 0.373 4.713 4.340 0.000 0.000 0.196 276 Q C 0.991 176.972 176.000 -0.031 0.000 0.978 276 Q CA 0.933 56.695 55.803 -0.067 0.000 0.833 276 Q CB 0.279 29.026 28.738 0.015 0.000 0.898 276 Q HN 0.459 nan 8.270 nan 0.000 0.446 277 S N -2.608 113.086 115.700 -0.010 0.000 2.692 277 S HA 0.063 4.533 4.470 0.000 0.000 0.266 277 S C 0.381 174.974 174.600 -0.012 0.000 1.012 277 S CA -0.366 57.834 58.200 0.001 0.000 0.903 277 S CB 0.152 63.358 63.200 0.010 0.000 1.164 277 S HN 0.040 nan 8.310 nan 0.000 0.472 278 V N 1.710 121.625 119.914 0.002 0.000 2.343 278 V HA -0.108 4.012 4.120 0.000 0.000 0.247 278 V C 1.089 177.179 176.094 -0.007 0.000 1.051 278 V CA 1.956 64.250 62.300 -0.010 0.000 1.036 278 V CB -0.449 31.395 31.823 0.034 0.000 0.654 278 V HN 0.814 nan 8.190 nan 0.000 0.451 279 D N 1.140 121.548 120.400 0.013 0.000 2.489 279 D HA 0.075 4.715 4.640 0.000 0.000 0.264 279 D C 0.606 176.929 176.300 0.039 0.000 1.294 279 D CA 0.732 54.747 54.000 0.025 0.000 0.938 279 D CB -0.302 40.515 40.800 0.028 0.000 0.985 279 D HN 0.463 nan 8.370 nan 0.000 0.492 280 A N 1.773 124.610 122.820 0.029 0.000 2.786 280 A HA 0.345 4.665 4.320 0.000 0.000 0.346 280 A C -1.954 175.673 177.584 0.070 0.000 1.265 280 A CA -1.045 51.032 52.037 0.067 0.000 0.858 280 A CB 0.721 19.764 19.000 0.071 0.000 1.118 280 A HN -0.092 nan 8.150 nan 0.000 0.482 281 P HA 0.191 nan 4.420 nan 0.000 0.227 281 P C 0.822 178.221 177.300 0.165 0.000 1.801 281 P CA -0.203 62.953 63.100 0.093 0.000 0.971 281 P CB 0.161 31.903 31.700 0.070 0.000 1.653 282 L N -0.560 120.809 121.223 0.244 0.000 2.046 282 L HA -0.168 4.172 4.340 0.000 0.000 0.208 282 L C 2.503 179.577 176.870 0.340 0.000 1.077 282 L CA 1.336 56.395 54.840 0.365 0.000 0.747 282 L CB -0.794 41.483 42.059 0.364 0.000 0.896 282 L HN 0.069 nan 8.230 nan 0.000 0.432 283 L N -0.885 120.504 121.223 0.277 0.000 2.046 283 L HA -0.211 4.129 4.340 0.000 0.000 0.208 283 L C 2.754 179.693 176.870 0.115 0.000 1.077 283 L CA 1.186 56.145 54.840 0.199 0.000 0.747 283 L CB -0.525 41.644 42.059 0.183 0.000 0.896 283 L HN 0.191 nan 8.230 nan 0.000 0.432 284 S N -0.572 115.182 115.700 0.090 0.000 2.368 284 S HA -0.231 4.239 4.470 0.000 0.000 0.225 284 S C 1.869 176.464 174.600 -0.010 0.000 1.030 284 S CA 1.452 59.674 58.200 0.036 0.000 0.999 284 S CB -0.184 63.034 63.200 0.030 0.000 0.844 284 S HN 0.356 nan 8.310 nan 0.000 0.459 285 E N 1.076 121.281 120.200 0.008 0.000 2.077 285 E HA -0.141 4.209 4.350 0.000 0.000 0.193 285 E C 2.275 178.669 176.600 -0.343 0.000 0.989 285 E CA 1.824 58.150 56.400 -0.123 0.000 0.800 285 E CB -0.443 29.254 29.700 -0.005 0.000 0.746 285 E HN 0.673 nan 8.360 nan 0.000 0.452 286 T N -2.074 112.330 114.554 -0.250 0.000 2.867 286 T HA -0.014 4.336 4.350 0.000 0.000 0.268 286 T C 1.960 176.576 174.700 -0.140 0.000 1.057 286 T CA 1.191 63.145 62.100 -0.243 0.000 1.136 286 T CB -0.421 68.491 68.868 0.073 0.000 0.874 286 T HN 0.180 nan 8.240 nan 0.000 0.466 287 A N 2.328 125.102 122.820 -0.078 0.000 1.865 287 A HA -0.065 4.255 4.320 0.000 0.000 0.217 287 A C 2.634 180.157 177.584 -0.102 0.000 1.191 287 A CA 1.564 53.574 52.037 -0.046 0.000 0.623 287 A CB -0.674 18.316 19.000 -0.017 0.000 0.826 287 A HN 0.556 nan 8.150 nan 0.000 0.444 288 R N -0.973 119.438 120.500 -0.148 0.000 2.075 288 R HA -0.024 4.316 4.340 0.000 0.000 0.232 288 R C 2.499 178.641 176.300 -0.264 0.000 1.126 288 R CA 1.350 57.348 56.100 -0.169 0.000 0.963 288 R CB -0.257 29.951 30.300 -0.154 0.000 0.858 288 R HN 0.479 nan 8.270 nan 0.000 0.435 289 R N -0.519 119.714 120.500 -0.445 0.000 2.075 289 R HA -0.054 4.286 4.340 0.000 0.000 0.232 289 R C 0.924 176.767 176.300 -0.761 0.000 1.126 289 R CA 1.207 56.867 56.100 -0.734 0.000 0.963 289 R CB 0.052 29.613 30.300 -1.232 0.000 0.858 289 R HN 0.178 nan 8.270 nan 0.000 0.435 290 F N -0.102 119.709 119.950 -0.232 0.000 2.683 290 F HA 0.287 4.814 4.527 0.000 0.000 0.306 290 F C -0.103 175.638 175.800 -0.098 0.000 1.102 290 F CA -0.729 57.176 58.000 -0.158 0.000 1.244 290 F CB 0.312 39.222 39.000 -0.149 0.000 1.029 290 F HN -0.119 nan 8.300 nan 0.000 0.545 291 N N 1.122 119.833 118.700 0.018 0.000 2.746 291 N HA -0.135 4.605 4.740 0.000 0.000 0.250 291 N C -0.805 174.736 175.510 0.051 0.000 1.055 291 N CA 0.918 53.980 53.050 0.020 0.000 0.699 291 N CB -1.512 36.986 38.487 0.017 0.000 0.919 291 N HN 0.244 nan 8.380 nan 0.000 0.548 292 V N -2.357 117.593 119.914 0.060 0.000 2.815 292 V HA 0.753 4.873 4.120 0.000 0.000 0.314 292 V C 0.141 176.274 176.094 0.065 0.000 1.064 292 V CA -1.088 61.254 62.300 0.070 0.000 0.952 292 V CB 2.723 34.593 31.823 0.079 0.000 1.020 292 V HN 0.098 nan 8.190 nan 0.000 0.439 293 N N 2.739 121.493 118.700 0.090 0.000 2.372 293 N HA 0.470 5.210 4.740 0.000 0.000 0.285 293 N C -1.263 174.310 175.510 0.105 0.000 1.008 293 N CA -0.424 52.686 53.050 0.099 0.000 0.880 293 N CB 1.544 40.106 38.487 0.126 0.000 1.239 293 N HN 0.760 nan 8.380 nan 0.000 0.484 294 N N 1.510 120.259 118.700 0.083 0.000 2.469 294 N HA 0.230 4.970 4.740 0.000 0.000 0.253 294 N C -0.836 174.720 175.510 0.077 0.000 0.970 294 N CA -0.224 52.868 53.050 0.069 0.000 0.940 294 N CB 1.027 39.555 38.487 0.068 0.000 1.128 294 N HN 0.417 nan 8.380 nan 0.000 0.503 295 N N 2.091 120.839 118.700 0.081 0.000 2.422 295 N HA 0.372 5.112 4.740 0.000 0.000 0.266 295 N C -0.561 174.982 175.510 0.054 0.000 1.007 295 N CA -0.458 52.644 53.050 0.087 0.000 0.941 295 N CB 1.479 40.047 38.487 0.135 0.000 1.115 295 N HN 0.337 nan 8.380 nan 0.000 0.492 296 I N 3.427 124.023 120.570 0.042 0.000 2.307 296 I HA 0.179 4.349 4.170 0.000 0.000 0.289 296 I C 1.212 177.331 176.117 0.004 0.000 1.021 296 I CA -0.207 61.110 61.300 0.029 0.000 1.224 296 I CB 1.118 39.137 38.000 0.032 0.000 1.376 296 I HN 0.583 nan 8.210 nan 0.000 0.470 297 I N 2.592 123.155 120.570 -0.013 0.000 2.286 297 I HA -0.102 4.068 4.170 0.000 0.000 0.245 297 I C 1.150 177.226 176.117 -0.068 0.000 1.104 297 I CA 1.171 62.428 61.300 -0.072 0.000 1.397 297 I CB -0.042 37.886 38.000 -0.121 0.000 1.072 297 I HN 0.594 nan 8.210 nan 0.000 0.417 298 S N -0.691 114.990 115.700 -0.031 0.000 2.607 298 S HA 0.842 5.312 4.470 0.000 0.000 0.273 298 S C -1.590 173.015 174.600 0.008 0.000 1.148 298 S CA -0.147 58.042 58.200 -0.019 0.000 0.833 298 S CB 1.912 65.102 63.200 -0.017 0.000 1.130 298 S HN 0.242 nan 8.310 nan 0.000 0.470 299 A N 2.382 125.207 122.820 0.008 0.000 2.580 299 A HA 0.691 5.011 4.320 0.000 0.000 0.301 299 A C -1.810 175.777 177.584 0.004 0.000 1.054 299 A CA -0.573 51.473 52.037 0.016 0.000 0.751 299 A CB 1.452 20.457 19.000 0.008 0.000 1.275 299 A HN 0.586 nan 8.150 nan 0.000 0.403 300 Q N 0.664 120.468 119.800 0.006 0.000 2.482 300 Q HA 0.724 5.064 4.340 0.000 0.000 0.286 300 Q C -1.324 174.659 176.000 -0.028 0.000 1.007 300 Q CA -0.419 55.381 55.803 -0.004 0.000 0.801 300 Q CB 2.486 31.241 28.738 0.029 0.000 1.455 300 Q HN 0.853 nan 8.270 nan 0.000 0.398 301 M N 0.576 120.144 119.600 -0.054 0.000 2.593 301 M HA 0.538 5.018 4.480 0.000 0.000 0.290 301 M C -1.308 174.926 176.300 -0.110 0.000 1.244 301 M CA -0.698 54.538 55.300 -0.107 0.000 0.857 301 M CB 2.760 35.231 32.600 -0.215 0.000 1.738 301 M HN 0.505 nan 8.290 nan 0.000 0.461 302 D N -0.590 119.714 120.400 -0.159 0.000 2.653 302 D HA 0.264 4.904 4.640 0.000 0.000 0.258 302 D C -1.559 174.570 176.300 -0.284 0.000 1.252 302 D CA -0.290 53.638 54.000 -0.120 0.000 0.777 302 D CB 1.407 42.265 40.800 0.097 0.000 1.339 302 D HN 0.589 nan 8.370 nan 0.000 0.422 303 Y N 0.487 120.752 120.300 -0.058 0.000 2.658 303 Y HA 0.482 5.032 4.550 0.000 0.000 0.276 303 Y C 1.103 176.831 175.900 -0.288 0.000 1.167 303 Y CA -0.283 57.736 58.100 -0.135 0.000 1.230 303 Y CB 0.338 38.746 38.460 -0.088 0.000 1.144 303 Y HN 0.394 nan 8.280 nan 0.000 0.529 304 A N 0.770 123.368 122.820 -0.371 0.000 2.608 304 A HA 0.237 4.557 4.320 0.000 0.000 0.246 304 A C 1.693 178.970 177.584 -0.513 0.000 0.998 304 A CA 1.339 53.041 52.037 -0.559 0.000 0.796 304 A CB -0.849 17.467 19.000 -1.139 0.000 0.895 304 A HN 1.158 nan 8.150 nan 0.000 0.508 305 G N 1.284 109.917 108.800 -0.279 0.000 2.148 305 G HA2 0.146 4.106 3.960 0.000 0.000 0.254 305 G HA3 0.146 4.106 3.960 0.000 0.000 0.254 305 G C 1.663 176.486 174.900 -0.128 0.000 0.981 305 G CA 0.997 45.974 45.100 -0.205 0.000 0.670 305 G HN 2.975 nan 8.290 nan 0.000 0.528 306 G N -2.767 105.985 108.800 -0.081 0.000 2.157 306 G HA2 0.134 4.094 3.960 0.000 0.000 0.248 306 G HA3 0.134 4.094 3.960 0.000 0.000 0.248 306 G C 0.804 175.736 174.900 0.052 0.000 0.979 306 G CA 1.382 46.465 45.100 -0.028 0.000 0.650 306 G HN 2.341 nan 8.290 nan 0.000 0.529 307 V N -3.743 116.209 119.914 0.064 0.000 3.102 307 V HA 0.825 4.945 4.120 0.000 0.000 0.312 307 V C 0.006 176.137 176.094 0.062 0.000 1.135 307 V CA -1.875 60.497 62.300 0.121 0.000 1.022 307 V CB 1.807 33.695 31.823 0.108 0.000 1.056 307 V HN 0.189 nan 8.190 nan 0.000 0.436 308 K N 2.213 122.618 120.400 0.008 0.000 2.285 308 K HA 0.474 4.794 4.320 0.000 0.000 0.286 308 K C -1.113 175.503 176.600 0.028 0.000 1.072 308 K CA -0.236 55.932 56.287 -0.197 0.000 0.913 308 K CB 0.612 32.941 32.500 -0.286 0.000 1.067 308 K HN 0.526 nan 8.250 nan 0.000 0.479 309 F N 1.079 120.994 119.950 -0.058 0.000 2.459 309 F HA 0.337 4.864 4.527 0.000 0.000 0.346 309 F C 1.236 176.983 175.800 -0.087 0.000 1.128 309 F CA -0.167 57.832 58.000 -0.002 0.000 1.268 309 F CB 1.213 40.231 39.000 0.030 0.000 1.161 309 F HN 0.567 nan 8.300 nan 0.000 0.583 310 G N 2.404 111.282 108.800 0.129 0.000 2.760 310 G HA2 0.638 4.598 3.960 0.000 0.000 0.296 310 G HA3 0.638 4.598 3.960 0.000 0.000 0.296 310 G C -1.951 173.037 174.900 0.147 0.000 1.427 310 G CA -0.680 44.451 45.100 0.052 0.000 1.109 310 G HN 0.487 nan 8.290 nan 0.000 0.553 311 I N -0.910 119.738 120.570 0.130 0.000 3.095 311 I HA 0.908 5.078 4.170 0.000 0.000 0.310 311 I C -0.487 175.734 176.117 0.172 0.000 1.196 311 I CA -1.782 59.612 61.300 0.157 0.000 0.985 311 I CB 2.424 40.465 38.000 0.069 0.000 1.250 311 I HN 0.654 nan 8.210 nan 0.000 0.446 312 M N 3.561 123.256 119.600 0.158 0.000 2.365 312 M HA 0.599 5.079 4.480 0.000 0.000 0.288 312 M C -2.392 173.948 176.300 0.067 0.000 1.152 312 M CA -0.435 54.946 55.300 0.136 0.000 0.948 312 M CB 2.191 34.951 32.600 0.267 0.000 1.729 312 M HN 0.657 nan 8.290 nan 0.000 0.487 313 L N 4.285 125.532 121.223 0.041 0.000 2.316 313 L HA 0.688 5.028 4.340 0.000 0.000 0.280 313 L C -0.303 176.576 176.870 0.014 0.000 1.006 313 L CA -0.441 54.409 54.840 0.017 0.000 0.836 313 L CB 1.773 43.835 42.059 0.004 0.000 1.221 313 L HN 0.849 nan 8.230 nan 0.000 0.418 314 T N -0.872 113.689 114.554 0.011 0.000 2.865 314 T HA 0.553 4.903 4.350 0.000 0.000 0.294 314 T C -0.621 174.070 174.700 -0.015 0.000 1.119 314 T CA -0.964 61.142 62.100 0.010 0.000 1.007 314 T CB 2.276 71.159 68.868 0.024 0.000 1.225 314 T HN 0.419 nan 8.240 nan 0.000 0.515 315 E N 0.599 120.781 120.200 -0.031 0.000 2.179 315 E HA 0.474 4.824 4.350 0.000 0.000 0.275 315 E C -1.052 175.456 176.600 -0.154 0.000 0.945 315 E CA -0.694 55.631 56.400 -0.125 0.000 0.792 315 E CB 2.114 31.712 29.700 -0.170 0.000 1.125 315 E HN 0.593 nan 8.360 nan 0.000 0.397 316 M N 3.917 123.402 119.600 -0.191 0.000 2.046 316 M HA 0.229 4.709 4.480 0.000 0.000 0.309 316 M C -1.397 174.824 176.300 -0.133 0.000 0.935 316 M CA -0.576 54.659 55.300 -0.109 0.000 0.915 316 M CB 0.724 33.297 32.600 -0.046 0.000 1.474 316 M HN 0.521 nan 8.290 nan 0.000 0.415 317 H N 2.997 122.082 119.070 0.025 0.000 2.646 317 H HA 0.743 5.299 4.556 0.000 0.000 0.325 317 H C 0.264 175.600 175.328 0.014 0.000 1.075 317 H CA 0.425 56.484 56.048 0.019 0.000 1.421 317 H CB 1.384 31.158 29.762 0.020 0.000 1.461 317 H HN 0.966 nan 8.280 nan 0.000 0.525 318 G N 1.134 110.019 108.800 0.142 0.000 2.321 318 G HA2 0.143 4.103 3.960 0.000 0.000 0.296 318 G HA3 0.143 4.103 3.960 0.000 0.000 0.296 318 G C -0.517 174.411 174.900 0.047 0.000 1.287 318 G CA -0.403 44.743 45.100 0.077 0.000 0.846 318 G HN 0.623 nan 8.290 nan 0.000 0.508 319 T N -1.715 112.855 114.554 0.027 0.000 2.882 319 T HA 0.365 4.715 4.350 0.000 0.000 0.287 319 T C 1.267 175.966 174.700 -0.002 0.000 1.014 319 T CA 0.373 62.479 62.100 0.010 0.000 1.049 319 T CB 1.621 70.494 68.868 0.008 0.000 1.001 319 T HN 0.568 nan 8.240 nan 0.000 0.525 320 Q N 0.357 120.149 119.800 -0.015 0.000 2.096 320 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 320 Q C 2.589 178.572 176.000 -0.028 0.000 0.982 320 Q CA 1.804 57.593 55.803 -0.023 0.000 0.850 320 Q CB -0.199 28.519 28.738 -0.034 0.000 0.901 320 Q HN 0.770 nan 8.270 nan 0.000 0.422 321 Q N 0.383 120.167 119.800 -0.026 0.000 2.084 321 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 321 Q C 1.644 177.607 176.000 -0.060 0.000 0.978 321 Q CA 1.195 56.975 55.803 -0.038 0.000 0.844 321 Q CB 0.021 28.746 28.738 -0.023 0.000 0.898 321 Q HN 0.379 nan 8.270 nan 0.000 0.426 322 D N -0.050 120.330 120.400 -0.033 0.000 2.117 322 D HA -0.143 4.497 4.640 0.000 0.000 0.197 322 D C 2.131 178.380 176.300 -0.085 0.000 0.987 322 D CA 1.996 55.974 54.000 -0.036 0.000 0.829 322 D CB -0.278 40.541 40.800 0.031 0.000 0.961 322 D HN 0.410 nan 8.370 nan 0.000 0.460 323 T N -0.997 113.526 114.554 -0.051 0.000 2.788 323 T HA -0.183 4.167 4.350 0.000 0.000 0.268 323 T C 1.951 176.588 174.700 -0.106 0.000 1.044 323 T CA 1.081 63.148 62.100 -0.055 0.000 1.139 323 T CB -0.395 68.460 68.868 -0.022 0.000 0.867 323 T HN 0.171 nan 8.240 nan 0.000 0.454 324 Q N 1.064 120.800 119.800 -0.107 0.000 2.084 324 Q HA 0.032 4.372 4.340 0.000 0.000 0.202 324 Q C 2.844 178.716 176.000 -0.214 0.000 0.978 324 Q CA 1.466 57.199 55.803 -0.117 0.000 0.844 324 Q CB -0.509 28.177 28.738 -0.086 0.000 0.898 324 Q HN 0.747 nan 8.270 nan 0.000 0.426 325 A N 1.218 123.829 122.820 -0.349 0.000 1.877 325 A HA -0.172 4.148 4.320 0.000 0.000 0.216 325 A C 2.321 179.317 177.584 -0.979 0.000 1.186 325 A CA 1.722 53.294 52.037 -0.777 0.000 0.620 325 A CB -0.927 17.413 19.000 -1.099 0.000 0.822 325 A HN 0.411 nan 8.150 nan 0.000 0.443 326 A N 0.623 123.061 122.820 -0.637 0.000 1.883 326 A HA -0.124 4.196 4.320 0.000 0.000 0.217 326 A C 2.196 179.776 177.584 -0.007 0.000 1.186 326 A CA 1.771 53.692 52.037 -0.193 0.000 0.624 326 A CB -0.890 18.104 19.000 -0.010 0.000 0.822 326 A HN 1.026 nan 8.150 nan 0.000 0.444 327 I N -2.693 117.840 120.570 -0.061 0.000 2.315 327 I HA -0.025 4.145 4.170 0.000 0.000 0.248 327 I C 2.440 178.545 176.117 -0.020 0.000 1.117 327 I CA 1.443 62.724 61.300 -0.033 0.000 1.404 327 I CB -0.606 37.359 38.000 -0.058 0.000 1.071 327 I HN 0.189 nan 8.210 nan 0.000 0.419 328 A N 0.967 123.754 122.820 -0.055 0.000 1.877 328 A HA -0.239 4.081 4.320 0.000 0.000 0.216 328 A C 2.141 179.770 177.584 0.075 0.000 1.186 328 A CA 1.831 53.851 52.037 -0.028 0.000 0.620 328 A CB -1.512 17.444 19.000 -0.072 0.000 0.822 328 A HN 0.793 nan 8.150 nan 0.000 0.443 329 W N 0.679 121.913 121.300 -0.109 0.000 2.335 329 W HA -0.167 4.493 4.660 0.000 0.000 0.311 329 W C 1.898 178.489 176.519 0.120 0.000 1.213 329 W CA 2.021 59.423 57.345 0.096 0.000 1.274 329 W CB -0.372 29.299 29.460 0.353 0.000 1.148 329 W HN 0.261 nan 8.180 nan 0.000 0.498 330 L N 0.108 121.508 121.223 0.296 0.000 2.046 330 L HA -0.289 4.051 4.340 0.000 0.000 0.208 330 L C 2.583 179.424 176.870 -0.049 0.000 1.077 330 L CA 1.675 56.567 54.840 0.087 0.000 0.747 330 L CB -1.160 40.925 42.059 0.043 0.000 0.896 330 L HN 0.116 nan 8.230 nan 0.000 0.432 331 Q N -0.502 119.264 119.800 -0.056 0.000 2.084 331 Q HA -0.222 4.118 4.340 0.000 0.000 0.202 331 Q C 2.217 178.111 176.000 -0.176 0.000 0.978 331 Q CA 1.174 56.909 55.803 -0.115 0.000 0.844 331 Q CB -0.075 28.607 28.738 -0.094 0.000 0.898 331 Q HN 0.341 nan 8.270 nan 0.000 0.426 332 E N 0.385 120.495 120.200 -0.149 0.000 2.118 332 E HA -0.145 4.205 4.350 0.000 0.000 0.195 332 E C 0.794 177.157 176.600 -0.394 0.000 0.992 332 E CA 1.040 57.298 56.400 -0.237 0.000 0.804 332 E CB -0.048 29.564 29.700 -0.146 0.000 0.741 332 E HN 0.457 nan 8.360 nan 0.000 0.458 333 H N 0.036 118.860 119.070 -0.410 0.000 2.813 333 H HA 0.043 4.599 4.556 0.000 0.000 0.312 333 H C -0.392 174.878 175.328 -0.096 0.000 1.228 333 H CA -0.019 55.831 56.048 -0.330 0.000 1.154 333 H CB -0.561 28.827 29.762 -0.623 0.000 1.418 333 H HN 0.293 nan 8.280 nan 0.000 0.525 334 H N -1.682 117.293 119.070 -0.158 0.000 2.713 334 H HA -0.144 4.412 4.556 0.000 0.000 0.311 334 H C -0.569 174.670 175.328 -0.148 0.000 1.175 334 H CA 0.379 56.348 56.048 -0.132 0.000 1.143 334 H CB -1.829 27.864 29.762 -0.114 0.000 1.434 334 H HN 0.116 nan 8.280 nan 0.000 0.418 335 V N 0.948 120.796 119.914 -0.110 0.000 2.357 335 V HA 0.210 4.330 4.120 0.000 0.000 0.284 335 V C 0.587 176.563 176.094 -0.196 0.000 1.018 335 V CA -1.121 61.043 62.300 -0.225 0.000 0.841 335 V CB 1.737 33.340 31.823 -0.367 0.000 0.991 335 V HN 0.130 nan 8.190 nan 0.000 0.437 336 K N 3.627 123.923 120.400 -0.174 0.000 2.368 336 K HA 0.470 4.790 4.320 0.000 0.000 0.282 336 K C -0.610 175.892 176.600 -0.163 0.000 1.035 336 K CA 0.008 56.212 56.287 -0.139 0.000 0.973 336 K CB 1.537 33.973 32.500 -0.106 0.000 0.957 336 K HN 0.459 nan 8.250 nan 0.000 0.474 337 V N 2.351 122.184 119.914 -0.136 0.000 2.760 337 V HA 0.334 4.454 4.120 0.000 0.000 0.309 337 V C -0.274 175.760 176.094 -0.100 0.000 1.077 337 V CA -0.895 61.327 62.300 -0.130 0.000 0.910 337 V CB 2.140 33.883 31.823 -0.133 0.000 1.008 337 V HN 0.757 nan 8.190 nan 0.000 0.424 338 E N 2.402 122.546 120.200 -0.094 0.000 2.343 338 E HA 0.682 5.032 4.350 0.000 0.000 0.270 338 E C -1.782 174.757 176.600 -0.102 0.000 0.895 338 E CA -0.656 55.693 56.400 -0.085 0.000 0.767 338 E CB 2.633 32.291 29.700 -0.070 0.000 1.248 338 E HN 0.436 nan 8.360 nan 0.000 0.440 339 V N 5.594 125.438 119.914 -0.118 0.000 2.406 339 V HA 0.100 4.220 4.120 0.000 0.000 0.272 339 V C 1.348 177.334 176.094 -0.179 0.000 1.043 339 V CA -0.041 62.149 62.300 -0.183 0.000 0.915 339 V CB 1.012 32.689 31.823 -0.243 0.000 0.988 339 V HN 0.816 nan 8.190 nan 0.000 0.466 340 L N 4.141 125.259 121.223 -0.174 0.000 2.056 340 L HA 0.234 4.574 4.340 0.000 0.000 0.207 340 L C 1.229 178.003 176.870 -0.161 0.000 1.078 340 L CA 1.597 56.359 54.840 -0.131 0.000 0.749 340 L CB -0.264 41.745 42.059 -0.083 0.000 0.901 340 L HN 0.901 nan 8.230 nan 0.000 0.433 341 G N -2.750 105.866 108.800 -0.306 0.000 2.345 341 G HA2 0.169 4.129 3.960 0.000 0.000 0.285 341 G HA3 0.169 4.129 3.960 0.000 0.000 0.285 341 G C -2.075 172.525 174.900 -0.499 0.000 1.297 341 G CA -0.851 44.060 45.100 -0.316 0.000 0.875 341 G HN -0.175 nan 8.290 nan 0.000 0.506 342 Y N -0.228 120.060 120.300 -0.021 0.000 2.409 342 Y HA 0.608 5.158 4.550 0.000 0.000 0.343 342 Y C 0.961 176.847 175.900 -0.023 0.000 0.973 342 Y CA -0.723 57.332 58.100 -0.074 0.000 1.064 342 Y CB 2.134 40.480 38.460 -0.190 0.000 1.207 342 Y HN 0.597 nan 8.280 nan 0.000 0.452 343 V N 0.000 119.962 119.914 0.080 0.000 2.409 343 V HA 0.000 4.120 4.120 0.000 0.000 0.244 343 V CA 0.000 62.324 62.300 0.040 0.000 1.235 343 V CB 0.000 31.794 31.823 -0.048 0.000 1.184 343 V HN 0.000 nan 8.190 nan 0.000 0.556