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 1yia_1_B DATA FIRST_RESID 21 DATA SEQUENCE ARPRVLTGDR PTGALHLGHL AGSLQNRVRL QDEAELFVLL ADVQALTDHF DATA SEQUENCE DRPEQVRENV LAVALDYLAA GLDPQKTTCV VQSAVPELAE LTVYFLNLVT DATA SEQUENCE VSHLRQNPTV KAEIAQKGYG ERVPAGFFVY PVSQAADIAA FGATLVPVGD DATA SEQUENCE DQLPMLEQTR EIVRRFNALY APVLAEPQAQ LSRVPRLPGL DGQAKMSKSL DATA SEQUENCE GNAIALGDSA DEVARKVMGM YTDPGHLRAS DPGRVEGNPV FTFLDAFDPD DATA SEQUENCE PARVQALKDQ YRAGGLGDVK VKKHLIDVLN GVLAPIRTRR AEYERDPDAV DATA SEQUENCE LRFVTEGTAR GREVAAQTLG QVRRAMRLFG H 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 21 A HA 0.000 nan 4.320 nan 0.000 0.244 21 A C 0.000 177.592 177.584 0.014 0.000 1.274 21 A CA 0.000 52.041 52.037 0.006 0.000 0.836 21 A CB 0.000 19.005 19.000 0.008 0.000 0.831 22 R N -1.647 118.867 120.500 0.022 0.000 5.666 22 R HA 0.296 4.637 4.340 0.000 0.000 0.063 22 R C -2.336 173.984 176.300 0.034 0.000 0.750 22 R CA -0.080 56.035 56.100 0.024 0.000 1.178 22 R CB -1.069 29.241 30.300 0.016 0.000 1.190 22 R HN 0.546 nan 8.270 nan 0.000 0.397 23 P HA 0.329 nan 4.420 nan 0.000 0.279 23 P C -1.111 176.228 177.300 0.066 0.000 1.252 23 P CA -0.595 62.530 63.100 0.041 0.000 0.811 23 P CB 0.671 32.389 31.700 0.030 0.000 1.035 24 R N 0.489 121.034 120.500 0.076 0.000 2.254 24 R HA 0.499 4.839 4.340 0.000 0.000 0.318 24 R C -0.793 175.569 176.300 0.103 0.000 1.031 24 R CA -0.755 55.421 56.100 0.126 0.000 0.905 24 R CB 0.766 31.113 30.300 0.080 0.000 1.050 24 R HN 0.226 nan 8.270 nan 0.000 0.456 25 V N 4.851 124.852 119.914 0.145 0.000 2.495 25 V HA 0.319 4.439 4.120 0.000 0.000 0.298 25 V C -0.706 175.458 176.094 0.116 0.000 1.031 25 V CA -0.922 61.434 62.300 0.094 0.000 0.871 25 V CB 1.788 33.644 31.823 0.055 0.000 0.988 25 V HN 0.493 nan 8.190 nan 0.000 0.432 26 L N 5.694 126.956 121.223 0.066 0.000 2.305 26 L HA 0.866 5.206 4.340 0.000 0.000 0.284 26 L C 0.163 177.048 176.870 0.026 0.000 1.013 26 L CA 0.496 55.363 54.840 0.045 0.000 0.819 26 L CB 1.799 43.885 42.059 0.045 0.000 1.227 26 L HN 0.940 nan 8.230 nan 0.000 0.417 27 T N 1.227 115.781 114.554 0.000 0.000 2.883 27 T HA 1.018 5.368 4.350 0.000 0.000 0.296 27 T C -0.286 174.408 174.700 -0.010 0.000 1.117 27 T CA -0.368 61.727 62.100 -0.009 0.000 1.006 27 T CB 1.885 70.725 68.868 -0.046 0.000 1.191 27 T HN 0.968 nan 8.240 nan 0.000 0.508 28 G N -0.047 108.767 108.800 0.023 0.000 2.441 28 G HA2 0.561 4.521 3.960 0.000 0.000 0.294 28 G HA3 0.561 4.521 3.960 0.000 0.000 0.294 28 G C -2.490 172.471 174.900 0.101 0.000 1.393 28 G CA -0.779 44.362 45.100 0.068 0.000 0.796 28 G HN 0.810 nan 8.290 nan 0.000 0.494 29 D N -0.454 120.016 120.400 0.116 0.000 2.661 29 D HA 0.358 4.998 4.640 0.000 0.000 0.228 29 D C -0.653 175.656 176.300 0.015 0.000 1.210 29 D CA -0.670 53.377 54.000 0.078 0.000 0.826 29 D CB 2.735 43.575 40.800 0.066 0.000 1.542 29 D HN 0.296 nan 8.370 nan 0.000 0.447 30 R N 1.412 121.908 120.500 -0.006 0.000 2.248 30 R HA 0.274 4.614 4.340 0.000 0.000 0.337 30 R C -2.265 173.978 176.300 -0.095 0.000 1.085 30 R CA -1.299 54.766 56.100 -0.058 0.000 0.934 30 R CB 0.535 30.794 30.300 -0.068 0.000 1.034 30 R HN -0.028 nan 8.270 nan 0.000 0.465 31 P HA -0.012 nan 4.420 nan 0.000 0.263 31 P C -0.165 177.034 177.300 -0.168 0.000 1.345 31 P CA 0.547 63.564 63.100 -0.138 0.000 1.119 31 P CB 0.537 32.162 31.700 -0.125 0.000 1.363 32 T N -0.160 114.307 114.554 -0.145 0.000 3.058 32 T HA 0.544 4.894 4.350 0.000 0.000 0.278 32 T C 0.572 175.253 174.700 -0.032 0.000 0.974 32 T CA -0.060 61.949 62.100 -0.152 0.000 0.893 32 T CB 0.343 69.099 68.868 -0.188 0.000 1.138 32 T HN 0.425 nan 8.240 nan 0.000 0.529 33 G N 0.723 109.501 108.800 -0.037 0.000 2.337 33 G HA2 0.511 4.471 3.960 0.000 0.000 0.298 33 G HA3 0.511 4.471 3.960 0.000 0.000 0.298 33 G C -0.893 173.994 174.900 -0.023 0.000 1.335 33 G CA -0.497 44.599 45.100 -0.007 0.000 0.875 33 G HN 0.627 nan 8.290 nan 0.000 0.579 34 A N -0.496 122.322 122.820 -0.003 0.000 2.555 34 A HA 0.527 4.848 4.320 0.000 0.000 0.233 34 A C 0.848 178.432 177.584 0.001 0.000 1.060 34 A CA 0.265 52.293 52.037 -0.016 0.000 0.759 34 A CB -0.112 18.898 19.000 0.017 0.000 0.995 34 A HN 1.020 nan 8.150 nan 0.000 0.506 35 L N 2.854 124.016 121.223 -0.102 0.000 2.453 35 L HA 0.350 4.690 4.340 0.000 0.000 0.261 35 L C 1.016 177.939 176.870 0.089 0.000 1.179 35 L CA -0.513 54.195 54.840 -0.220 0.000 0.813 35 L CB 0.497 42.332 42.059 -0.374 0.000 1.110 35 L HN 1.012 nan 8.230 nan 0.000 0.466 36 H N 0.491 119.803 119.070 0.403 0.000 3.024 36 H HA 0.272 4.828 4.556 0.000 0.000 0.305 36 H C 0.562 176.032 175.328 0.237 0.000 1.506 36 H CA -0.911 55.287 56.048 0.250 0.000 1.324 36 H CB 1.100 30.974 29.762 0.185 0.000 1.925 36 H HN 0.285 nan 8.280 nan 0.000 0.661 37 L N 0.915 122.340 121.223 0.338 0.000 2.127 37 L HA -0.088 4.252 4.340 0.000 0.000 0.211 37 L C 2.702 179.746 176.870 0.290 0.000 1.089 37 L CA 2.209 57.203 54.840 0.257 0.000 0.757 37 L CB -1.134 40.944 42.059 0.032 0.000 0.899 37 L HN 0.974 nan 8.230 nan 0.000 0.434 38 G N -1.942 107.064 108.800 0.344 0.000 2.418 38 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 38 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 38 G C 1.383 176.219 174.900 -0.106 0.000 1.158 38 G CA 1.009 46.180 45.100 0.118 0.000 0.771 38 G HN 0.499 nan 8.290 nan 0.000 0.545 39 H N -0.555 118.393 119.070 -0.204 0.000 2.389 39 H HA 0.082 4.638 4.556 -0.000 0.000 0.299 39 H C 2.479 177.771 175.328 -0.061 0.000 1.081 39 H CA 0.634 56.593 56.048 -0.149 0.000 1.345 39 H CB -0.013 29.621 29.762 -0.213 0.000 1.393 39 H HN 0.109 nan 8.280 nan 0.000 0.520 40 L N 0.548 121.835 121.223 0.106 0.000 1.932 40 L HA -0.178 4.162 4.340 0.000 0.000 0.217 40 L C 2.386 179.228 176.870 -0.046 0.000 1.077 40 L CA 2.050 56.928 54.840 0.064 0.000 0.765 40 L CB -1.222 40.933 42.059 0.161 0.000 0.888 40 L HN 0.371 nan 8.230 nan 0.000 0.433 41 A N -0.924 121.820 122.820 -0.128 0.000 2.119 41 A HA -0.011 4.309 4.320 0.000 0.000 0.217 41 A C 2.203 179.705 177.584 -0.136 0.000 1.153 41 A CA 1.190 53.059 52.037 -0.279 0.000 0.692 41 A CB -0.838 17.840 19.000 -0.537 0.000 0.799 41 A HN 0.569 nan 8.150 nan 0.000 0.458 42 G N -0.738 108.022 108.800 -0.066 0.000 2.421 42 G HA2 0.076 4.036 3.960 0.000 0.000 0.217 42 G HA3 0.076 4.036 3.960 0.000 0.000 0.217 42 G C 1.329 176.212 174.900 -0.027 0.000 1.143 42 G CA 2.003 47.078 45.100 -0.041 0.000 0.784 42 G HN 1.164 nan 8.290 nan 0.000 0.541 43 S N -1.883 113.804 115.700 -0.021 0.000 3.299 43 S HA 0.042 4.512 4.470 0.000 0.000 0.213 43 S C 1.795 176.372 174.600 -0.038 0.000 0.997 43 S CA 0.387 58.572 58.200 -0.025 0.000 1.189 43 S CB -0.359 62.838 63.200 -0.005 0.000 1.106 43 S HN 0.094 nan 8.310 nan 0.000 0.403 44 L N 2.681 123.893 121.223 -0.018 0.000 2.058 44 L HA -0.332 4.008 4.340 0.000 0.000 0.226 44 L C 3.032 179.871 176.870 -0.052 0.000 1.089 44 L CA 2.780 57.599 54.840 -0.036 0.000 0.799 44 L CB -0.913 41.153 42.059 0.012 0.000 0.900 44 L HN 0.677 nan 8.230 nan 0.000 0.442 45 Q N -0.819 118.951 119.800 -0.050 0.000 2.230 45 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 45 Q C 1.812 177.776 176.000 -0.061 0.000 0.963 45 Q CA 1.710 57.479 55.803 -0.057 0.000 0.866 45 Q CB -0.616 28.078 28.738 -0.073 0.000 0.931 45 Q HN 0.629 nan 8.270 nan 0.000 0.452 46 N N 1.091 119.753 118.700 -0.062 0.000 2.106 46 N HA -0.157 4.583 4.740 0.000 0.000 0.188 46 N C 1.639 177.116 175.510 -0.055 0.000 1.029 46 N CA 1.099 54.116 53.050 -0.055 0.000 0.848 46 N CB 0.162 38.619 38.487 -0.050 0.000 1.007 46 N HN 0.189 nan 8.380 nan 0.000 0.423 47 R N 0.378 120.838 120.500 -0.067 0.000 2.115 47 R HA 0.028 4.368 4.340 0.000 0.000 0.226 47 R C 2.270 178.524 176.300 -0.077 0.000 1.100 47 R CA 0.434 56.488 56.100 -0.078 0.000 0.980 47 R CB -0.620 29.610 30.300 -0.116 0.000 0.875 47 R HN 0.051 nan 8.270 nan 0.000 0.445 48 V N 1.384 121.254 119.914 -0.074 0.000 2.317 48 V HA -0.315 3.805 4.120 0.000 0.000 0.251 48 V C 2.182 178.245 176.094 -0.053 0.000 1.065 48 V CA 2.061 64.323 62.300 -0.064 0.000 1.049 48 V CB -0.406 31.386 31.823 -0.052 0.000 0.651 48 V HN 0.315 nan 8.190 nan 0.000 0.450 49 R N -0.155 120.317 120.500 -0.047 0.000 2.161 49 R HA 0.041 4.381 4.340 0.000 0.000 0.213 49 R C 1.934 178.212 176.300 -0.035 0.000 1.055 49 R CA 0.936 57.014 56.100 -0.038 0.000 0.996 49 R CB -0.264 30.015 30.300 -0.034 0.000 0.901 49 R HN 0.589 nan 8.270 nan 0.000 0.456 50 L N -0.556 120.644 121.223 -0.039 0.000 2.599 50 L HA 0.130 4.470 4.340 0.000 0.000 0.230 50 L C 1.837 178.684 176.870 -0.037 0.000 1.141 50 L CA 1.134 55.955 54.840 -0.032 0.000 0.877 50 L CB -0.476 41.566 42.059 -0.028 0.000 1.009 50 L HN -0.008 nan 8.230 nan 0.000 0.447 51 Q N 1.070 120.841 119.800 -0.048 0.000 2.297 51 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 51 Q C 0.487 176.459 176.000 -0.047 0.000 0.962 51 Q CA 1.697 57.466 55.803 -0.057 0.000 0.879 51 Q CB 0.127 28.825 28.738 -0.067 0.000 0.947 51 Q HN 0.856 nan 8.270 nan 0.000 0.462 52 D N -1.704 118.675 120.400 -0.035 0.000 2.469 52 D HA -0.011 4.629 4.640 0.000 0.000 0.213 52 D C 0.896 177.184 176.300 -0.019 0.000 1.135 52 D CA -0.023 53.960 54.000 -0.027 0.000 0.834 52 D CB 0.208 40.993 40.800 -0.024 0.000 1.009 52 D HN 0.052 nan 8.370 nan 0.000 0.507 53 E N 0.581 120.771 120.200 -0.018 0.000 2.474 53 E HA 0.491 4.841 4.350 0.000 0.000 0.195 53 E C -0.222 176.375 176.600 -0.004 0.000 1.039 53 E CA -0.194 56.199 56.400 -0.010 0.000 0.881 53 E CB 0.376 30.070 29.700 -0.011 0.000 0.970 53 E HN 0.342 nan 8.360 nan 0.000 0.486 54 A N -0.284 122.532 122.820 -0.006 0.000 2.483 54 A HA 0.497 4.817 4.320 0.000 0.000 0.294 54 A C -1.471 176.114 177.584 0.003 0.000 1.077 54 A CA -0.769 51.272 52.037 0.008 0.000 0.633 54 A CB 0.493 19.503 19.000 0.016 0.000 1.318 54 A HN 0.032 nan 8.150 nan 0.000 0.455 55 E N 0.237 120.459 120.200 0.036 0.000 2.044 55 E HA 0.485 4.835 4.350 0.000 0.000 0.282 55 E C -1.078 175.548 176.600 0.043 0.000 1.031 55 E CA -0.201 56.218 56.400 0.033 0.000 0.824 55 E CB 0.715 30.507 29.700 0.154 0.000 1.076 55 E HN 0.658 nan 8.360 nan 0.000 0.395 56 L N 5.813 126.978 121.223 -0.098 0.000 2.275 56 L HA 0.526 4.866 4.340 0.000 0.000 0.288 56 L C -1.619 175.093 176.870 -0.263 0.000 1.046 56 L CA -0.074 54.713 54.840 -0.088 0.000 0.805 56 L CB 0.346 42.342 42.059 -0.105 0.000 1.193 56 L HN 0.463 nan 8.230 nan 0.000 0.426 57 F N 4.846 124.712 119.950 -0.140 0.000 2.482 57 F HA 0.585 5.112 4.527 0.000 0.000 0.331 57 F C -0.162 175.496 175.800 -0.237 0.000 1.115 57 F CA -0.725 57.140 58.000 -0.225 0.000 0.955 57 F CB 2.102 40.902 39.000 -0.333 0.000 1.136 57 F HN 0.366 nan 8.300 nan 0.000 0.452 58 V N 3.183 123.026 119.914 -0.118 0.000 2.378 58 V HA 0.619 4.739 4.120 0.000 0.000 0.288 58 V C -1.086 174.968 176.094 -0.066 0.000 1.016 58 V CA -0.899 61.329 62.300 -0.119 0.000 0.840 58 V CB 1.271 32.943 31.823 -0.252 0.000 0.994 58 V HN 0.619 nan 8.190 nan 0.000 0.431 59 L N 6.222 127.418 121.223 -0.045 0.000 2.275 59 L HA 0.559 4.899 4.340 0.000 0.000 0.288 59 L C -0.243 176.656 176.870 0.048 0.000 1.046 59 L CA -0.250 54.573 54.840 -0.028 0.000 0.805 59 L CB 1.157 43.200 42.059 -0.027 0.000 1.193 59 L HN 0.737 nan 8.230 nan 0.000 0.426 60 L N 6.733 127.971 121.223 0.025 0.000 2.334 60 L HA 0.326 4.666 4.340 0.000 0.000 0.286 60 L C 1.017 177.885 176.870 -0.003 0.000 1.108 60 L CA -0.491 54.349 54.840 0.001 0.000 0.875 60 L CB 0.758 42.784 42.059 -0.055 0.000 1.246 60 L HN 0.890 nan 8.230 nan 0.000 0.439 61 A N 1.528 124.351 122.820 0.005 0.000 3.078 61 A HA -0.129 4.191 4.320 0.000 0.000 0.258 61 A C 1.512 179.087 177.584 -0.016 0.000 1.971 61 A CA 0.100 52.139 52.037 0.003 0.000 1.524 61 A CB -0.606 18.392 19.000 -0.004 0.000 0.871 61 A HN 0.778 nan 8.150 nan 0.000 0.609 62 D N 0.414 120.807 120.400 -0.012 0.000 2.127 62 D HA -0.184 4.456 4.640 0.000 0.000 0.190 62 D C 1.721 178.021 176.300 0.000 0.000 1.000 62 D CA 2.167 56.157 54.000 -0.016 0.000 0.839 62 D CB 0.017 40.812 40.800 -0.007 0.000 0.955 62 D HN 0.259 nan 8.370 nan 0.000 0.446 63 V N 0.375 120.300 119.914 0.017 0.000 2.358 63 V HA -0.191 3.930 4.120 0.000 0.000 0.246 63 V C 2.646 178.768 176.094 0.047 0.000 1.047 63 V CA 1.891 64.213 62.300 0.036 0.000 1.035 63 V CB -0.674 31.169 31.823 0.034 0.000 0.658 63 V HN 0.322 nan 8.190 nan 0.000 0.452 64 Q N 0.043 119.859 119.800 0.026 0.000 2.226 64 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 64 Q C 2.164 178.165 176.000 0.001 0.000 0.975 64 Q CA 1.543 57.351 55.803 0.008 0.000 0.866 64 Q CB -0.223 28.490 28.738 -0.041 0.000 0.915 64 Q HN 0.653 nan 8.270 nan 0.000 0.440 65 A N 0.358 123.167 122.820 -0.019 0.000 2.015 65 A HA -0.114 4.206 4.320 0.000 0.000 0.219 65 A C 1.844 179.454 177.584 0.042 0.000 1.163 65 A CA 0.733 52.730 52.037 -0.067 0.000 0.646 65 A CB -0.273 18.641 19.000 -0.145 0.000 0.806 65 A HN 0.400 nan 8.150 nan 0.000 0.448 66 L N 0.298 121.588 121.223 0.111 0.000 2.240 66 L HA -0.078 4.262 4.340 0.000 0.000 0.211 66 L C 2.718 179.785 176.870 0.328 0.000 1.106 66 L CA 2.216 57.181 54.840 0.207 0.000 0.793 66 L CB -1.725 40.441 42.059 0.178 0.000 0.927 66 L HN 0.667 nan 8.230 nan 0.000 0.446 67 T N -4.378 110.363 114.554 0.312 0.000 3.139 67 T HA -0.149 4.201 4.350 0.000 0.000 0.267 67 T C 1.201 176.224 174.700 0.539 0.000 1.164 67 T CA 1.426 63.786 62.100 0.433 0.000 1.075 67 T CB -0.035 69.072 68.868 0.398 0.000 0.904 67 T HN 0.142 nan 8.240 nan 0.000 0.540 68 D N -0.316 120.339 120.400 0.425 0.000 2.348 68 D HA 0.124 4.764 4.640 0.000 0.000 0.283 68 D C 0.760 177.104 176.300 0.073 0.000 1.096 68 D CA -0.006 54.198 54.000 0.340 0.000 0.863 68 D CB 0.490 41.588 40.800 0.497 0.000 1.465 68 D HN 0.617 nan 8.370 nan 0.000 0.515 69 H N 0.123 119.152 119.070 -0.069 0.000 2.492 69 H HA 0.126 4.682 4.556 0.000 0.000 0.264 69 H C 0.604 175.848 175.328 -0.140 0.000 1.150 69 H CA -0.167 55.786 56.048 -0.158 0.000 0.962 69 H CB 0.129 29.857 29.762 -0.057 0.000 1.766 69 H HN 0.125 nan 8.280 nan 0.000 0.589 70 F N 1.473 121.511 119.950 0.146 0.000 2.494 70 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 70 F C 1.543 177.382 175.800 0.065 0.000 1.106 70 F CA 0.548 58.606 58.000 0.096 0.000 1.452 70 F CB -0.083 38.965 39.000 0.080 0.000 1.085 70 F HN 0.067 nan 8.300 nan 0.000 0.569 71 D N 0.353 120.633 120.400 -0.199 0.000 2.369 71 D HA 0.034 4.674 4.640 0.000 0.000 0.211 71 D C 0.504 176.787 176.300 -0.029 0.000 1.077 71 D CA -0.008 53.977 54.000 -0.025 0.000 0.842 71 D CB -0.284 40.432 40.800 -0.140 0.000 0.947 71 D HN 0.378 nan 8.370 nan 0.000 0.509 72 R N 1.119 121.599 120.500 -0.033 0.000 2.782 72 R HA 0.254 4.594 4.340 0.000 0.000 0.293 72 R C -1.869 174.467 176.300 0.060 0.000 1.333 72 R CA -1.064 55.041 56.100 0.008 0.000 1.479 72 R CB 1.117 31.408 30.300 -0.014 0.000 1.306 72 R HN 0.020 nan 8.270 nan 0.000 0.654 73 P HA -0.219 nan 4.420 nan 0.000 0.219 73 P C 0.404 177.729 177.300 0.043 0.000 1.146 73 P CA 1.296 64.435 63.100 0.065 0.000 0.808 73 P CB 0.521 32.261 31.700 0.067 0.000 0.779 74 E N 0.307 120.528 120.200 0.036 0.000 2.077 74 E HA -0.186 4.164 4.350 0.000 0.000 0.193 74 E C 2.253 178.866 176.600 0.021 0.000 0.989 74 E CA 0.829 57.244 56.400 0.024 0.000 0.800 74 E CB -0.568 29.145 29.700 0.020 0.000 0.746 74 E HN 0.403 nan 8.360 nan 0.000 0.452 75 Q N 0.723 120.544 119.800 0.035 0.000 2.045 75 Q HA -0.167 4.173 4.340 0.000 0.000 0.206 75 Q C 2.361 178.368 176.000 0.013 0.000 0.991 75 Q CA 1.827 57.654 55.803 0.041 0.000 0.851 75 Q CB -0.013 28.784 28.738 0.098 0.000 0.911 75 Q HN 0.131 nan 8.270 nan 0.000 0.418 76 V N 0.939 120.857 119.914 0.006 0.000 2.237 76 V HA -0.309 3.811 4.120 0.000 0.000 0.245 76 V C 2.570 178.644 176.094 -0.032 0.000 1.046 76 V CA 2.281 64.559 62.300 -0.037 0.000 1.007 76 V CB -0.901 30.905 31.823 -0.029 0.000 0.638 76 V HN 0.436 nan 8.190 nan 0.000 0.445 77 R N 0.446 120.938 120.500 -0.013 0.000 2.136 77 R HA -0.291 4.049 4.340 0.000 0.000 0.242 77 R C 2.268 178.554 176.300 -0.023 0.000 1.131 77 R CA 2.648 58.739 56.100 -0.014 0.000 0.937 77 R CB -0.468 29.831 30.300 -0.002 0.000 0.863 77 R HN 0.665 nan 8.270 nan 0.000 0.435 78 E N -0.183 120.006 120.200 -0.017 0.000 2.118 78 E HA -0.170 4.180 4.350 0.000 0.000 0.195 78 E C 1.629 178.207 176.600 -0.037 0.000 0.992 78 E CA 1.262 57.649 56.400 -0.020 0.000 0.804 78 E CB -0.135 29.559 29.700 -0.010 0.000 0.741 78 E HN 0.500 nan 8.360 nan 0.000 0.458 79 N N 0.329 119.000 118.700 -0.049 0.000 2.467 79 N HA -0.036 4.704 4.740 0.000 0.000 0.184 79 N C 1.678 177.123 175.510 -0.108 0.000 1.106 79 N CA 0.294 53.299 53.050 -0.075 0.000 0.892 79 N CB 0.523 38.964 38.487 -0.077 0.000 0.969 79 N HN 0.026 nan 8.380 nan 0.000 0.454 80 V N 1.012 120.869 119.914 -0.094 0.000 2.295 80 V HA -0.174 3.946 4.120 0.000 0.000 0.246 80 V C 2.278 178.297 176.094 -0.126 0.000 1.049 80 V CA 1.151 63.383 62.300 -0.113 0.000 1.024 80 V CB -0.312 31.464 31.823 -0.079 0.000 0.648 80 V HN 0.171 nan 8.190 nan 0.000 0.447 81 L N 0.353 121.525 121.223 -0.085 0.000 2.109 81 L HA 0.035 4.375 4.340 0.000 0.000 0.207 81 L C 2.490 179.309 176.870 -0.085 0.000 1.086 81 L CA 2.054 56.854 54.840 -0.066 0.000 0.760 81 L CB -1.213 40.824 42.059 -0.036 0.000 0.910 81 L HN 0.287 nan 8.230 nan 0.000 0.437 82 A N -1.690 121.074 122.820 -0.093 0.000 1.968 82 A HA -0.083 4.237 4.320 0.000 0.000 0.217 82 A C 2.313 179.800 177.584 -0.161 0.000 1.169 82 A CA 1.544 53.523 52.037 -0.097 0.000 0.638 82 A CB -0.592 18.364 19.000 -0.073 0.000 0.812 82 A HN 0.210 nan 8.150 nan 0.000 0.446 83 V N -0.410 119.358 119.914 -0.243 0.000 2.488 83 V HA -0.125 3.995 4.120 0.000 0.000 0.246 83 V C 3.007 178.747 176.094 -0.590 0.000 1.046 83 V CA 1.537 63.585 62.300 -0.419 0.000 1.053 83 V CB -0.905 30.620 31.823 -0.496 0.000 0.679 83 V HN 0.580 nan 8.190 nan 0.000 0.458 84 A N -0.192 122.373 122.820 -0.424 0.000 1.908 84 A HA -0.204 4.116 4.320 0.000 0.000 0.218 84 A C 2.277 179.805 177.584 -0.093 0.000 1.181 84 A CA 1.999 53.905 52.037 -0.219 0.000 0.627 84 A CB -0.587 18.399 19.000 -0.023 0.000 0.818 84 A HN 0.461 nan 8.150 nan 0.000 0.445 85 L N -0.610 120.541 121.223 -0.120 0.000 2.012 85 L HA -0.228 4.112 4.340 0.000 0.000 0.210 85 L C 2.074 178.883 176.870 -0.101 0.000 1.073 85 L CA 2.394 57.166 54.840 -0.113 0.000 0.748 85 L CB -0.637 41.385 42.059 -0.062 0.000 0.891 85 L HN 0.346 nan 8.230 nan 0.000 0.431 86 D N -0.649 119.685 120.400 -0.110 0.000 2.116 86 D HA -0.263 4.377 4.640 0.000 0.000 0.193 86 D C 2.043 178.369 176.300 0.043 0.000 0.998 86 D CA 1.601 55.565 54.000 -0.059 0.000 0.836 86 D CB -0.401 40.328 40.800 -0.119 0.000 0.951 86 D HN 0.460 nan 8.370 nan 0.000 0.449 87 Y N 0.633 120.886 120.300 -0.078 0.000 2.030 87 Y HA -0.233 4.317 4.550 0.000 0.000 0.274 87 Y C 2.683 178.491 175.900 -0.154 0.000 1.153 87 Y CA 0.368 58.425 58.100 -0.070 0.000 1.115 87 Y CB -0.346 38.134 38.460 0.034 0.000 0.969 87 Y HN -0.043 nan 8.280 nan 0.000 0.488 88 L N -0.228 120.929 121.223 -0.110 0.000 2.013 88 L HA -0.315 4.025 4.340 0.000 0.000 0.212 88 L C 2.752 179.532 176.870 -0.150 0.000 1.073 88 L CA 1.233 55.845 54.840 -0.380 0.000 0.753 88 L CB -0.884 40.616 42.059 -0.931 0.000 0.890 88 L HN 0.245 nan 8.230 nan 0.000 0.432 89 A N -0.240 122.543 122.820 -0.062 0.000 2.019 89 A HA -0.052 4.268 4.320 0.000 0.000 0.219 89 A C 2.373 179.975 177.584 0.029 0.000 1.164 89 A CA 1.491 53.548 52.037 0.034 0.000 0.644 89 A CB -0.553 18.471 19.000 0.040 0.000 0.805 89 A HN 0.417 nan 8.150 nan 0.000 0.449 90 A N -2.058 120.774 122.820 0.020 0.000 2.208 90 A HA 0.414 4.734 4.320 0.000 0.000 0.209 90 A C 1.671 179.253 177.584 -0.002 0.000 1.161 90 A CA 1.311 53.362 52.037 0.023 0.000 0.782 90 A CB -0.600 18.424 19.000 0.039 0.000 0.816 90 A HN 1.744 nan 8.150 nan 0.000 0.477 91 G N -2.231 106.558 108.800 -0.019 0.000 2.205 91 G HA2 -0.096 3.864 3.960 0.000 0.000 0.180 91 G HA3 -0.096 3.864 3.960 0.000 0.000 0.180 91 G C -0.266 174.595 174.900 -0.065 0.000 1.004 91 G CA -0.157 44.925 45.100 -0.030 0.000 0.670 91 G HN 0.225 nan 8.290 nan 0.000 0.496 92 L N 2.011 123.174 121.223 -0.101 0.000 2.331 92 L HA 0.553 4.893 4.340 0.000 0.000 0.278 92 L C 0.034 176.782 176.870 -0.203 0.000 1.106 92 L CA -0.664 54.093 54.840 -0.138 0.000 0.824 92 L CB 1.208 43.185 42.059 -0.137 0.000 1.142 92 L HN 0.242 nan 8.230 nan 0.000 0.443 93 D N 5.466 125.778 120.400 -0.146 0.000 2.280 93 D HA 0.283 4.923 4.640 0.000 0.000 0.243 93 D C -1.777 174.441 176.300 -0.138 0.000 1.129 93 D CA -2.056 51.864 54.000 -0.133 0.000 0.848 93 D CB 1.791 42.552 40.800 -0.066 0.000 1.107 93 D HN 0.226 nan 8.370 nan 0.000 0.471 94 P HA -0.163 nan 4.420 nan 0.000 0.218 94 P C 0.691 178.017 177.300 0.043 0.000 1.146 94 P CA 1.160 64.226 63.100 -0.056 0.000 0.820 94 P CB 0.329 31.992 31.700 -0.062 0.000 0.778 95 Q N -1.118 118.680 119.800 -0.003 0.000 2.435 95 Q HA 0.008 4.348 4.340 0.000 0.000 0.207 95 Q C 1.344 177.332 176.000 -0.021 0.000 0.956 95 Q CA 1.119 56.921 55.803 -0.002 0.000 0.917 95 Q CB -0.119 28.615 28.738 -0.008 0.000 0.997 95 Q HN 0.290 nan 8.270 nan 0.000 0.497 96 K N -1.198 119.183 120.400 -0.033 0.000 2.440 96 K HA 0.163 4.483 4.320 0.000 0.000 0.207 96 K C -0.027 176.516 176.600 -0.095 0.000 1.112 96 K CA 0.217 56.468 56.287 -0.059 0.000 1.036 96 K CB 1.409 33.877 32.500 -0.054 0.000 0.935 96 K HN -0.014 nan 8.250 nan 0.000 0.564 97 T N 0.378 114.896 114.554 -0.061 0.000 2.841 97 T HA 0.237 4.587 4.350 0.000 0.000 0.285 97 T C -0.735 173.896 174.700 -0.115 0.000 0.991 97 T CA -0.457 61.580 62.100 -0.104 0.000 0.966 97 T CB 1.608 70.463 68.868 -0.022 0.000 0.962 97 T HN -0.124 nan 8.240 nan 0.000 0.438 98 T N 4.360 118.669 114.554 -0.408 0.000 2.747 98 T HA 0.299 4.649 4.350 0.000 0.000 0.301 98 T C 0.274 174.756 174.700 -0.365 0.000 0.952 98 T CA -0.403 61.434 62.100 -0.438 0.000 0.983 98 T CB -0.448 67.950 68.868 -0.783 0.000 0.930 98 T HN 0.854 nan 8.240 nan 0.000 0.494 99 C N 5.617 124.622 119.300 -0.490 0.000 2.499 99 C HA 0.607 5.067 4.460 0.000 0.000 0.386 99 C C 0.023 174.811 174.990 -0.337 0.000 1.293 99 C CA -0.295 58.402 59.018 -0.535 0.000 1.884 99 C CB -1.335 25.641 27.740 -1.274 0.000 2.509 99 C HN 0.696 nan 8.230 nan 0.000 0.566 100 V N 7.217 127.015 119.914 -0.193 0.000 2.483 100 V HA 0.357 4.477 4.120 0.000 0.000 0.297 100 V C -0.022 176.038 176.094 -0.056 0.000 1.027 100 V CA -0.579 61.655 62.300 -0.110 0.000 0.855 100 V CB 1.505 33.264 31.823 -0.107 0.000 0.995 100 V HN 0.697 nan 8.190 nan 0.000 0.424 101 V N 5.292 125.183 119.914 -0.039 0.000 2.389 101 V HA 0.167 4.287 4.120 0.000 0.000 0.264 101 V C 1.295 177.403 176.094 0.024 0.000 1.049 101 V CA 0.452 62.740 62.300 -0.020 0.000 0.932 101 V CB 1.174 32.978 31.823 -0.032 0.000 1.011 101 V HN 1.072 nan 8.190 nan 0.000 0.475 102 Q N 4.134 123.957 119.800 0.039 0.000 2.062 102 Q HA -0.224 4.116 4.340 0.000 0.000 0.209 102 Q C 2.109 178.134 176.000 0.042 0.000 0.996 102 Q CA 2.741 58.584 55.803 0.066 0.000 0.859 102 Q CB -0.088 28.684 28.738 0.056 0.000 0.920 102 Q HN 1.097 nan 8.270 nan 0.000 0.415 103 S N -0.684 115.029 115.700 0.022 0.000 2.440 103 S HA -0.073 4.397 4.470 0.000 0.000 0.238 103 S C 1.622 176.228 174.600 0.011 0.000 1.010 103 S CA 0.889 59.097 58.200 0.014 0.000 0.972 103 S CB -0.165 63.041 63.200 0.010 0.000 0.774 103 S HN 0.456 nan 8.310 nan 0.000 0.501 104 A N 0.378 123.208 122.820 0.016 0.000 2.337 104 A HA 0.570 4.890 4.320 0.000 0.000 0.227 104 A C 0.529 178.126 177.584 0.022 0.000 1.259 104 A CA -0.142 51.904 52.037 0.014 0.000 0.870 104 A CB 0.075 19.081 19.000 0.011 0.000 0.927 104 A HN 0.428 nan 8.150 nan 0.000 0.497 105 V N 1.694 121.624 119.914 0.026 0.000 2.320 105 V HA 0.175 4.295 4.120 0.000 0.000 0.257 105 V C -1.649 174.429 176.094 -0.027 0.000 0.996 105 V CA -0.814 61.496 62.300 0.016 0.000 0.928 105 V CB 1.178 33.042 31.823 0.069 0.000 1.169 105 V HN 0.316 nan 8.190 nan 0.000 0.475 106 P HA -0.159 nan 4.420 nan 0.000 0.221 106 P C 1.085 178.333 177.300 -0.088 0.000 1.145 106 P CA 1.099 64.168 63.100 -0.051 0.000 0.795 106 P CB 0.734 32.412 31.700 -0.037 0.000 0.775 107 E N 0.124 120.265 120.200 -0.099 0.000 2.160 107 E HA -0.117 4.233 4.350 0.000 0.000 0.195 107 E C 2.145 178.627 176.600 -0.197 0.000 0.991 107 E CA 0.889 57.205 56.400 -0.140 0.000 0.810 107 E CB -0.936 28.674 29.700 -0.150 0.000 0.742 107 E HN 0.309 nan 8.360 nan 0.000 0.466 108 L N -0.290 120.815 121.223 -0.196 0.000 2.141 108 L HA -0.118 4.222 4.340 0.000 0.000 0.209 108 L C 2.347 179.094 176.870 -0.204 0.000 1.094 108 L CA 1.063 55.767 54.840 -0.227 0.000 0.763 108 L CB -0.578 41.386 42.059 -0.159 0.000 0.908 108 L HN 0.157 nan 8.230 nan 0.000 0.437 109 A N -0.127 122.599 122.820 -0.156 0.000 1.929 109 A HA -0.206 4.114 4.320 0.000 0.000 0.216 109 A C 2.284 179.732 177.584 -0.226 0.000 1.176 109 A CA 1.407 53.354 52.037 -0.149 0.000 0.628 109 A CB -0.376 18.564 19.000 -0.101 0.000 0.816 109 A HN 0.447 nan 8.150 nan 0.000 0.444 110 E N -0.430 119.620 120.200 -0.249 0.000 2.038 110 E HA -0.225 4.125 4.350 0.000 0.000 0.195 110 E C 1.872 178.150 176.600 -0.536 0.000 1.000 110 E CA 1.531 57.708 56.400 -0.373 0.000 0.803 110 E CB -0.218 29.335 29.700 -0.243 0.000 0.750 110 E HN 0.430 nan 8.360 nan 0.000 0.448 111 L N 0.905 121.904 121.223 -0.374 0.000 2.191 111 L HA -0.111 4.229 4.340 0.000 0.000 0.212 111 L C 2.148 178.708 176.870 -0.517 0.000 1.103 111 L CA 1.814 56.407 54.840 -0.411 0.000 0.769 111 L CB -0.547 41.199 42.059 -0.523 0.000 0.908 111 L HN 0.125 nan 8.230 nan 0.000 0.438 112 T N -1.321 113.010 114.554 -0.373 0.000 2.737 112 T HA -0.151 4.200 4.350 0.000 0.000 0.265 112 T C 1.974 176.610 174.700 -0.107 0.000 1.038 112 T CA 1.598 63.572 62.100 -0.211 0.000 1.144 112 T CB -0.387 68.409 68.868 -0.119 0.000 0.866 112 T HN 0.189 nan 8.240 nan 0.000 0.434 113 V N 0.635 120.425 119.914 -0.206 0.000 2.252 113 V HA -0.248 3.872 4.120 0.000 0.000 0.249 113 V C 2.092 178.178 176.094 -0.014 0.000 1.056 113 V CA 1.754 63.958 62.300 -0.159 0.000 1.022 113 V CB -0.951 30.693 31.823 -0.298 0.000 0.641 113 V HN 0.613 nan 8.190 nan 0.000 0.445 114 Y N -1.710 118.629 120.300 0.065 0.000 2.207 114 Y HA -0.237 4.313 4.550 0.000 0.000 0.287 114 Y C 2.420 178.541 175.900 0.368 0.000 1.156 114 Y CA 1.335 59.542 58.100 0.179 0.000 1.182 114 Y CB -0.400 38.167 38.460 0.178 0.000 0.979 114 Y HN 0.171 nan 8.280 nan 0.000 0.521 115 F N -0.182 119.911 119.950 0.238 0.000 2.234 115 F HA -0.180 4.347 4.527 -0.000 0.000 0.299 115 F C 2.062 177.932 175.800 0.116 0.000 1.087 115 F CA 0.784 58.890 58.000 0.176 0.000 1.340 115 F CB -1.096 37.961 39.000 0.096 0.000 1.031 115 F HN 0.041 nan 8.300 nan 0.000 0.500 116 L N -0.331 121.059 121.223 0.278 0.000 2.189 116 L HA -0.275 4.065 4.340 0.000 0.000 0.214 116 L C 1.528 178.483 176.870 0.143 0.000 1.097 116 L CA 1.478 56.418 54.840 0.167 0.000 0.764 116 L CB -0.799 41.332 42.059 0.121 0.000 0.900 116 L HN 0.222 nan 8.230 nan 0.000 0.436 117 N N -0.361 118.446 118.700 0.178 0.000 2.515 117 N HA -0.029 4.711 4.740 0.000 0.000 0.185 117 N C 1.284 176.852 175.510 0.097 0.000 1.109 117 N CA 0.267 53.401 53.050 0.139 0.000 0.903 117 N CB 0.165 38.759 38.487 0.178 0.000 0.969 117 N HN 0.355 nan 8.380 nan 0.000 0.450 118 L N 0.209 121.487 121.223 0.091 0.000 2.640 118 L HA 0.301 4.641 4.340 0.000 0.000 0.230 118 L C 0.033 176.867 176.870 -0.059 0.000 1.123 118 L CA -0.097 54.744 54.840 0.003 0.000 0.900 118 L CB 0.466 42.511 42.059 -0.023 0.000 1.146 118 L HN -0.013 nan 8.230 nan 0.000 0.484 119 V N -0.667 119.230 119.914 -0.029 0.000 3.114 119 V HA 0.510 4.630 4.120 0.000 0.000 0.308 119 V C -0.325 175.769 176.094 0.000 0.000 1.168 119 V CA -0.402 61.855 62.300 -0.072 0.000 1.015 119 V CB 2.649 34.417 31.823 -0.091 0.000 1.050 119 V HN 0.265 nan 8.190 nan 0.000 0.433 120 T N 1.716 116.281 114.554 0.019 0.000 2.928 120 T HA 0.435 4.785 4.350 0.000 0.000 0.284 120 T C 0.968 175.748 174.700 0.133 0.000 1.008 120 T CA 0.012 62.158 62.100 0.077 0.000 1.057 120 T CB 1.540 70.455 68.868 0.078 0.000 1.018 120 T HN 0.543 nan 8.240 nan 0.000 0.493 121 V N 2.257 122.264 119.914 0.155 0.000 2.594 121 V HA -0.127 3.993 4.120 0.000 0.000 0.253 121 V C 2.799 179.039 176.094 0.244 0.000 1.069 121 V CA 2.080 64.530 62.300 0.250 0.000 1.082 121 V CB -0.968 30.984 31.823 0.216 0.000 0.680 121 V HN 1.010 nan 8.190 nan 0.000 0.469 122 S N -1.821 113.977 115.700 0.163 0.000 2.481 122 S HA -0.120 4.350 4.470 0.000 0.000 0.231 122 S C 1.883 176.547 174.600 0.107 0.000 0.996 122 S CA 0.592 58.869 58.200 0.129 0.000 0.942 122 S CB -0.336 62.919 63.200 0.092 0.000 0.768 122 S HN 0.699 nan 8.310 nan 0.000 0.520 123 H N 0.884 119.970 119.070 0.027 0.000 2.465 123 H HA 0.230 4.786 4.556 -0.000 0.000 0.289 123 H C 1.807 177.100 175.328 -0.058 0.000 1.022 123 H CA 0.734 56.774 56.048 -0.013 0.000 1.340 123 H CB 0.007 29.755 29.762 -0.024 0.000 1.437 123 H HN 0.316 nan 8.280 nan 0.000 0.539 124 L N 0.338 121.583 121.223 0.037 0.000 2.156 124 L HA -0.098 4.242 4.340 0.000 0.000 0.208 124 L C 2.802 179.520 176.870 -0.254 0.000 1.095 124 L CA 0.892 55.598 54.840 -0.223 0.000 0.770 124 L CB -0.283 41.492 42.059 -0.472 0.000 0.914 124 L HN 0.118 nan 8.230 nan 0.000 0.439 125 R N 1.011 121.517 120.500 0.011 0.000 2.152 125 R HA -0.195 4.145 4.340 0.000 0.000 0.232 125 R C 1.967 178.282 176.300 0.025 0.000 1.117 125 R CA 1.364 57.551 56.100 0.144 0.000 0.981 125 R CB -0.003 30.429 30.300 0.221 0.000 0.870 125 R HN 0.559 nan 8.270 nan 0.000 0.451 126 Q N -0.109 119.650 119.800 -0.068 0.000 2.222 126 Q HA 0.061 4.401 4.340 0.000 0.000 0.206 126 Q C -0.440 175.485 176.000 -0.125 0.000 0.877 126 Q CA -0.351 55.396 55.803 -0.094 0.000 0.958 126 Q CB 0.025 28.680 28.738 -0.138 0.000 1.075 126 Q HN 0.047 nan 8.270 nan 0.000 0.483 127 N N 2.903 121.523 118.700 -0.134 0.000 2.431 127 N HA 0.035 4.775 4.740 0.000 0.000 0.265 127 N C -1.477 173.996 175.510 -0.062 0.000 1.184 127 N CA -1.573 51.401 53.050 -0.128 0.000 0.943 127 N CB 1.307 39.685 38.487 -0.181 0.000 1.080 127 N HN 0.056 nan 8.380 nan 0.000 0.477 128 P HA -0.107 nan 4.420 nan 0.000 0.217 128 P C 0.966 178.281 177.300 0.025 0.000 1.150 128 P CA 1.325 64.423 63.100 -0.003 0.000 0.832 128 P CB 0.290 31.987 31.700 -0.004 0.000 0.787 129 T N 0.559 115.124 114.554 0.019 0.000 2.668 129 T HA -0.095 4.255 4.350 0.000 0.000 0.262 129 T C 1.957 176.719 174.700 0.104 0.000 1.045 129 T CA 1.309 63.445 62.100 0.060 0.000 1.152 129 T CB -1.183 67.719 68.868 0.058 0.000 0.864 129 T HN -0.088 nan 8.240 nan 0.000 0.419 130 V N 1.554 121.495 119.914 0.045 0.000 2.392 130 V HA -0.179 3.941 4.120 0.000 0.000 0.249 130 V C 2.449 178.676 176.094 0.222 0.000 1.059 130 V CA 2.091 64.463 62.300 0.119 0.000 1.051 130 V CB -0.499 31.259 31.823 -0.107 0.000 0.658 130 V HN 0.420 nan 8.190 nan 0.000 0.455 131 K N -0.381 120.097 120.400 0.131 0.000 2.057 131 K HA -0.126 4.194 4.320 0.000 0.000 0.207 131 K C 2.129 178.818 176.600 0.149 0.000 1.049 131 K CA 1.572 57.947 56.287 0.146 0.000 0.931 131 K CB -0.395 32.158 32.500 0.089 0.000 0.714 131 K HN 0.581 nan 8.250 nan 0.000 0.440 132 A N 1.167 124.064 122.820 0.128 0.000 1.898 132 A HA -0.155 4.165 4.320 0.000 0.000 0.216 132 A C 1.833 179.498 177.584 0.136 0.000 1.181 132 A CA 1.471 53.574 52.037 0.110 0.000 0.620 132 A CB -0.414 18.640 19.000 0.090 0.000 0.819 132 A HN 0.418 nan 8.150 nan 0.000 0.442 133 E N -0.225 120.100 120.200 0.209 0.000 2.085 133 E HA -0.171 4.179 4.350 0.000 0.000 0.194 133 E C 1.896 178.609 176.600 0.187 0.000 0.994 133 E CA 1.230 57.781 56.400 0.252 0.000 0.801 133 E CB -0.306 29.688 29.700 0.490 0.000 0.743 133 E HN 0.672 nan 8.360 nan 0.000 0.453 134 I N 1.038 121.778 120.570 0.283 0.000 2.163 134 I HA -0.312 3.858 4.170 0.000 0.000 0.243 134 I C 2.549 178.729 176.117 0.104 0.000 1.085 134 I CA 1.119 62.569 61.300 0.249 0.000 1.347 134 I CB -0.343 37.863 38.000 0.343 0.000 1.044 134 I HN 0.108 nan 8.210 nan 0.000 0.408 135 A N -0.222 122.655 122.820 0.096 0.000 1.933 135 A HA -0.280 4.040 4.320 0.000 0.000 0.218 135 A C 2.192 179.772 177.584 -0.007 0.000 1.175 135 A CA 1.772 53.838 52.037 0.048 0.000 0.628 135 A CB -0.549 18.484 19.000 0.054 0.000 0.814 135 A HN 0.415 nan 8.150 nan 0.000 0.444 136 Q N 0.027 119.818 119.800 -0.015 0.000 2.119 136 Q HA -0.055 4.285 4.340 0.000 0.000 0.201 136 Q C 1.674 177.592 176.000 -0.137 0.000 0.972 136 Q CA 1.821 57.594 55.803 -0.051 0.000 0.847 136 Q CB -0.196 28.529 28.738 -0.022 0.000 0.903 136 Q HN 0.648 nan 8.270 nan 0.000 0.433 137 K N -1.146 119.105 120.400 -0.247 0.000 2.487 137 K HA 0.140 4.460 4.320 0.000 0.000 0.192 137 K C 0.694 177.007 176.600 -0.479 0.000 1.027 137 K CA 0.479 56.462 56.287 -0.506 0.000 1.054 137 K CB 0.123 32.013 32.500 -1.018 0.000 0.824 137 K HN 0.390 nan 8.250 nan 0.000 0.510 138 G N 1.105 109.769 108.800 -0.227 0.000 2.233 138 G HA2 -0.302 3.658 3.960 0.000 0.000 0.270 138 G HA3 -0.302 3.658 3.960 0.000 0.000 0.270 138 G C 0.403 175.295 174.900 -0.013 0.000 1.011 138 G CA 0.506 45.547 45.100 -0.098 0.000 0.762 138 G HN 0.275 nan 8.290 nan 0.000 0.511 139 Y N 0.392 120.678 120.300 -0.024 0.000 2.181 139 Y HA 0.225 4.775 4.550 -0.000 0.000 0.288 139 Y C 2.547 178.450 175.900 0.005 0.000 1.146 139 Y CA 1.630 59.721 58.100 -0.015 0.000 1.164 139 Y CB -0.779 37.667 38.460 -0.023 0.000 0.982 139 Y HN 1.233 nan 8.280 nan 0.000 0.515 140 G N 0.030 108.942 108.800 0.188 0.000 2.601 140 G HA2 -0.330 3.630 3.960 0.000 0.000 0.252 140 G HA3 -0.330 3.630 3.960 0.000 0.000 0.252 140 G C 0.851 175.807 174.900 0.093 0.000 1.294 140 G CA 0.172 45.338 45.100 0.110 0.000 0.912 140 G HN 0.237 nan 8.290 nan 0.000 0.574 141 E N 0.728 120.956 120.200 0.047 0.000 2.396 141 E HA -0.100 4.250 4.350 0.000 0.000 0.200 141 E C 2.070 178.658 176.600 -0.020 0.000 1.023 141 E CA 0.700 57.103 56.400 0.005 0.000 0.857 141 E CB -0.097 29.597 29.700 -0.011 0.000 0.775 141 E HN 0.449 nan 8.360 nan 0.000 0.525 142 R N 0.814 121.319 120.500 0.008 0.000 4.464 142 R HA 0.119 4.459 4.340 0.000 0.000 0.229 142 R C -0.190 176.049 176.300 -0.101 0.000 1.916 142 R CA -0.190 55.895 56.100 -0.024 0.000 1.601 142 R CB 0.050 30.361 30.300 0.019 0.000 1.315 142 R HN -0.143 nan 8.270 nan 0.000 0.725 143 V N 2.601 122.436 119.914 -0.133 0.000 2.508 143 V HA 0.118 4.238 4.120 0.000 0.000 0.281 143 V C -1.755 174.189 176.094 -0.250 0.000 1.041 143 V CA -1.797 60.337 62.300 -0.276 0.000 1.016 143 V CB 0.747 32.567 31.823 -0.004 0.000 0.984 143 V HN 0.203 nan 8.190 nan 0.000 0.478 144 P HA 0.131 nan 4.420 nan 0.000 0.266 144 P C 0.690 178.009 177.300 0.031 0.000 1.195 144 P CA 0.098 63.116 63.100 -0.136 0.000 0.768 144 P CB 0.775 32.445 31.700 -0.050 0.000 0.838 145 A N 3.775 126.601 122.820 0.011 0.000 1.883 145 A HA -0.130 4.190 4.320 0.000 0.000 0.217 145 A C 2.329 180.029 177.584 0.192 0.000 1.186 145 A CA 2.195 54.283 52.037 0.086 0.000 0.624 145 A CB -1.789 17.226 19.000 0.024 0.000 0.822 145 A HN 0.644 nan 8.150 nan 0.000 0.444 146 G N -1.411 107.484 108.800 0.158 0.000 2.469 146 G HA2 -0.260 3.700 3.960 0.000 0.000 0.219 146 G HA3 -0.260 3.700 3.960 0.000 0.000 0.219 146 G C 1.470 176.545 174.900 0.292 0.000 1.150 146 G CA 1.244 46.462 45.100 0.196 0.000 0.763 146 G HN 0.479 nan 8.290 nan 0.000 0.561 147 F N 0.441 120.529 119.950 0.230 0.000 2.060 147 F HA 0.094 4.621 4.527 0.000 0.000 0.295 147 F C 2.254 178.263 175.800 0.348 0.000 1.120 147 F CA 1.408 59.610 58.000 0.337 0.000 1.205 147 F CB -0.457 38.721 39.000 0.296 0.000 0.986 147 F HN 0.137 nan 8.300 nan 0.000 0.470 148 F N 0.040 120.183 119.950 0.323 0.000 2.225 148 F HA -0.229 4.298 4.527 0.000 0.000 0.302 148 F C 1.688 177.486 175.800 -0.005 0.000 1.068 148 F CA 1.560 59.653 58.000 0.154 0.000 1.327 148 F CB -0.351 38.724 39.000 0.124 0.000 1.043 148 F HN -0.147 nan 8.300 nan 0.000 0.506 149 V N 0.187 120.172 119.914 0.118 0.000 3.650 149 V HA -0.143 3.977 4.120 0.000 0.000 0.271 149 V C 1.679 177.732 176.094 -0.067 0.000 1.281 149 V CA 0.761 63.052 62.300 -0.014 0.000 1.120 149 V CB -1.041 30.861 31.823 0.132 0.000 0.856 149 V HN 0.640 nan 8.190 nan 0.000 0.443 150 Y N 1.155 121.377 120.300 -0.130 0.000 2.283 150 Y HA -0.174 4.376 4.550 -0.000 0.000 0.285 150 Y C -0.462 175.375 175.900 -0.106 0.000 1.176 150 Y CA 1.408 59.430 58.100 -0.130 0.000 1.229 150 Y CB -2.058 36.274 38.460 -0.213 0.000 0.975 150 Y HN 0.334 nan 8.280 nan 0.000 0.537 151 P HA -0.230 nan 4.420 nan 0.000 0.215 151 P C 2.140 179.393 177.300 -0.078 0.000 1.153 151 P CA 2.447 65.348 63.100 -0.332 0.000 0.853 151 P CB -0.177 31.276 31.700 -0.410 0.000 0.788 152 V N -2.209 117.679 119.914 -0.044 0.000 2.719 152 V HA -0.135 3.985 4.120 0.000 0.000 0.252 152 V C 2.324 178.490 176.094 0.120 0.000 1.065 152 V CA 2.218 64.564 62.300 0.077 0.000 1.086 152 V CB -1.424 30.463 31.823 0.106 0.000 0.700 152 V HN 0.103 nan 8.190 nan 0.000 0.467 153 S N -0.387 115.361 115.700 0.080 0.000 2.383 153 S HA -0.342 4.128 4.470 0.000 0.000 0.229 153 S C 2.168 176.816 174.600 0.080 0.000 1.030 153 S CA 2.323 60.566 58.200 0.071 0.000 1.002 153 S CB -0.525 62.730 63.200 0.092 0.000 0.829 153 S HN 0.813 nan 8.310 nan 0.000 0.467 154 Q N -0.361 119.510 119.800 0.118 0.000 2.172 154 Q HA 0.076 4.416 4.340 0.000 0.000 0.200 154 Q C 2.378 178.448 176.000 0.117 0.000 0.964 154 Q CA 1.022 56.898 55.803 0.122 0.000 0.855 154 Q CB -0.327 28.499 28.738 0.147 0.000 0.918 154 Q HN 0.743 nan 8.270 nan 0.000 0.444 155 A N 0.578 123.483 122.820 0.143 0.000 1.930 155 A HA -0.110 4.210 4.320 0.000 0.000 0.217 155 A C 2.188 179.926 177.584 0.257 0.000 1.175 155 A CA 1.478 53.638 52.037 0.204 0.000 0.627 155 A CB -0.612 18.531 19.000 0.239 0.000 0.815 155 A HN 0.447 nan 8.150 nan 0.000 0.443 156 A N 0.165 123.065 122.820 0.133 0.000 1.902 156 A HA -0.170 4.150 4.320 0.000 0.000 0.217 156 A C 1.765 179.263 177.584 -0.142 0.000 1.181 156 A CA 1.791 53.715 52.037 -0.188 0.000 0.623 156 A CB -0.546 18.259 19.000 -0.325 0.000 0.818 156 A HN 0.463 nan 8.150 nan 0.000 0.443 157 D N 0.314 120.701 120.400 -0.021 0.000 2.092 157 D HA -0.169 4.471 4.640 0.000 0.000 0.193 157 D C 1.898 178.267 176.300 0.116 0.000 0.994 157 D CA 1.519 55.559 54.000 0.065 0.000 0.828 157 D CB -0.443 40.456 40.800 0.165 0.000 0.963 157 D HN 0.533 nan 8.370 nan 0.000 0.450 158 I N 1.263 121.900 120.570 0.111 0.000 2.099 158 I HA -0.290 3.880 4.170 0.000 0.000 0.239 158 I C 2.538 178.680 176.117 0.041 0.000 1.066 158 I CA 1.396 62.759 61.300 0.104 0.000 1.324 158 I CB -0.337 37.717 38.000 0.090 0.000 1.037 158 I HN -0.067 nan 8.210 nan 0.000 0.401 159 A N 0.519 123.355 122.820 0.026 0.000 1.969 159 A HA -0.076 4.244 4.320 0.000 0.000 0.218 159 A C 2.486 179.973 177.584 -0.160 0.000 1.169 159 A CA 1.659 53.685 52.037 -0.019 0.000 0.635 159 A CB -0.716 18.359 19.000 0.125 0.000 0.810 159 A HN 0.463 nan 8.150 nan 0.000 0.445 160 A N -1.299 121.339 122.820 -0.303 0.000 1.969 160 A HA 0.089 4.409 4.320 0.000 0.000 0.218 160 A C 1.700 178.955 177.584 -0.548 0.000 1.169 160 A CA 1.057 52.802 52.037 -0.486 0.000 0.635 160 A CB -0.610 17.977 19.000 -0.687 0.000 0.810 160 A HN 0.510 nan 8.150 nan 0.000 0.445 161 F N -0.510 119.317 119.950 -0.206 0.000 2.797 161 F HA 0.303 4.830 4.527 0.000 0.000 0.302 161 F C 1.844 177.456 175.800 -0.314 0.000 1.130 161 F CA 0.521 58.317 58.000 -0.339 0.000 1.387 161 F CB 0.141 38.877 39.000 -0.440 0.000 1.107 161 F HN 0.355 nan 8.300 nan 0.000 0.577 162 G N 1.114 109.864 108.800 -0.082 0.000 2.187 162 G HA2 -0.285 3.675 3.960 0.000 0.000 0.261 162 G HA3 -0.285 3.675 3.960 0.000 0.000 0.261 162 G C 0.442 175.323 174.900 -0.031 0.000 1.000 162 G CA 0.007 45.070 45.100 -0.061 0.000 0.718 162 G HN 0.638 nan 8.290 nan 0.000 0.519 163 A N -0.024 122.789 122.820 -0.012 0.000 2.546 163 A HA 0.545 4.865 4.320 0.000 0.000 0.243 163 A C 1.587 179.181 177.584 0.017 0.000 1.063 163 A CA 1.620 53.663 52.037 0.011 0.000 0.757 163 A CB 0.185 19.206 19.000 0.035 0.000 0.991 163 A HN 1.514 nan 8.150 nan 0.000 0.503 164 T N 0.617 115.184 114.554 0.022 0.000 3.001 164 T HA 0.386 4.736 4.350 0.000 0.000 0.251 164 T C 0.299 175.012 174.700 0.021 0.000 1.040 164 T CA 0.129 62.240 62.100 0.019 0.000 0.985 164 T CB -0.098 68.781 68.868 0.018 0.000 1.011 164 T HN 0.414 nan 8.240 nan 0.000 0.509 165 L N 1.694 122.933 121.223 0.027 0.000 2.410 165 L HA 0.674 5.014 4.340 0.000 0.000 0.270 165 L C -1.720 175.166 176.870 0.028 0.000 0.983 165 L CA -1.063 53.792 54.840 0.024 0.000 0.822 165 L CB 2.538 44.611 42.059 0.023 0.000 1.285 165 L HN -0.057 nan 8.230 nan 0.000 0.409 166 V N 4.907 124.836 119.914 0.024 0.000 2.439 166 V HA 0.285 4.405 4.120 0.000 0.000 0.277 166 V C -2.265 173.842 176.094 0.021 0.000 1.008 166 V CA -1.480 60.836 62.300 0.027 0.000 0.846 166 V CB 1.594 33.438 31.823 0.034 0.000 1.031 166 V HN 0.627 nan 8.190 nan 0.000 0.441 167 P HA 0.113 nan 4.420 nan 0.000 0.266 167 P C -0.745 176.565 177.300 0.018 0.000 1.193 167 P CA 0.439 63.544 63.100 0.010 0.000 0.770 167 P CB 0.852 32.552 31.700 0.000 0.000 0.836 168 V N 2.559 122.483 119.914 0.017 0.000 2.817 168 V HA 0.674 4.794 4.120 0.000 0.000 0.303 168 V C -0.087 176.020 176.094 0.021 0.000 1.151 168 V CA -0.401 61.914 62.300 0.024 0.000 0.929 168 V CB 1.794 33.633 31.823 0.026 0.000 1.030 168 V HN 0.683 nan 8.190 nan 0.000 0.427 169 G N 3.451 112.267 108.800 0.027 0.000 2.569 169 G HA2 0.253 4.213 3.960 0.000 0.000 0.249 169 G HA3 0.253 4.213 3.960 0.000 0.000 0.249 169 G C 0.368 175.283 174.900 0.025 0.000 1.216 169 G CA 0.513 45.627 45.100 0.024 0.000 0.845 169 G HN 0.948 nan 8.290 nan 0.000 0.568 170 D N 0.162 120.575 120.400 0.022 0.000 2.149 170 D HA -0.148 4.492 4.640 0.000 0.000 0.194 170 D C 1.918 178.234 176.300 0.027 0.000 1.001 170 D CA 1.969 55.982 54.000 0.022 0.000 0.849 170 D CB 0.051 40.864 40.800 0.022 0.000 0.939 170 D HN 0.561 nan 8.370 nan 0.000 0.449 171 D N -0.230 120.191 120.400 0.034 0.000 2.182 171 D HA -0.143 4.497 4.640 0.000 0.000 0.201 171 D C 1.078 177.406 176.300 0.046 0.000 0.986 171 D CA 0.804 54.830 54.000 0.043 0.000 0.847 171 D CB -0.187 40.645 40.800 0.053 0.000 0.942 171 D HN 0.385 nan 8.370 nan 0.000 0.467 172 Q N -0.143 119.685 119.800 0.047 0.000 2.212 172 Q HA 0.242 4.582 4.340 0.000 0.000 0.213 172 Q C 1.407 177.427 176.000 0.034 0.000 0.874 172 Q CA -0.210 55.623 55.803 0.050 0.000 0.965 172 Q CB 0.441 29.217 28.738 0.064 0.000 1.074 172 Q HN 0.352 nan 8.270 nan 0.000 0.473 173 L N 1.735 122.972 121.223 0.025 0.000 2.027 173 L HA -0.093 4.247 4.340 0.000 0.000 0.206 173 L C -0.477 176.399 176.870 0.011 0.000 1.074 173 L CA 1.147 55.998 54.840 0.017 0.000 0.745 173 L CB -1.151 40.916 42.059 0.014 0.000 0.898 173 L HN 0.218 nan 8.230 nan 0.000 0.433 174 P HA -0.289 nan 4.420 nan 0.000 0.216 174 P C 1.740 179.033 177.300 -0.012 0.000 1.154 174 P CA 1.778 64.872 63.100 -0.010 0.000 0.865 174 P CB -0.240 31.444 31.700 -0.027 0.000 0.789 175 M N -0.459 119.133 119.600 -0.013 0.000 2.086 175 M HA -0.109 4.371 4.480 0.000 0.000 0.261 175 M C 2.093 178.397 176.300 0.006 0.000 1.067 175 M CA 1.550 56.840 55.300 -0.017 0.000 1.116 175 M CB -1.635 30.964 32.600 -0.003 0.000 1.348 175 M HN -0.116 nan 8.290 nan 0.000 0.407 176 L N 1.013 122.247 121.223 0.017 0.000 2.043 176 L HA -0.222 4.118 4.340 0.000 0.000 0.212 176 L C 2.167 179.044 176.870 0.011 0.000 1.075 176 L CA 2.019 56.871 54.840 0.020 0.000 0.752 176 L CB -1.070 41.002 42.059 0.021 0.000 0.891 176 L HN 0.405 nan 8.230 nan 0.000 0.432 177 E N -0.758 119.448 120.200 0.010 0.000 2.204 177 E HA -0.271 4.079 4.350 0.000 0.000 0.194 177 E C 1.958 178.564 176.600 0.009 0.000 0.989 177 E CA 0.877 57.283 56.400 0.010 0.000 0.824 177 E CB 0.037 29.746 29.700 0.015 0.000 0.756 177 E HN 0.634 nan 8.360 nan 0.000 0.477 178 Q N 0.476 120.282 119.800 0.011 0.000 2.123 178 Q HA -0.094 4.246 4.340 0.000 0.000 0.199 178 Q C 1.917 177.894 176.000 -0.038 0.000 0.966 178 Q CA 1.485 57.290 55.803 0.003 0.000 0.845 178 Q CB 0.131 28.875 28.738 0.009 0.000 0.907 178 Q HN 0.099 nan 8.270 nan 0.000 0.439 179 T N 0.616 115.159 114.554 -0.018 0.000 2.684 179 T HA -0.173 4.177 4.350 0.000 0.000 0.267 179 T C 1.644 176.309 174.700 -0.058 0.000 1.036 179 T CA 1.656 63.742 62.100 -0.024 0.000 1.148 179 T CB -0.185 68.697 68.868 0.023 0.000 0.863 179 T HN 0.346 nan 8.240 nan 0.000 0.436 180 R N 0.749 121.227 120.500 -0.035 0.000 2.105 180 R HA -0.100 4.240 4.340 0.000 0.000 0.239 180 R C 2.548 178.809 176.300 -0.065 0.000 1.135 180 R CA 1.443 57.520 56.100 -0.040 0.000 0.967 180 R CB -0.242 30.045 30.300 -0.021 0.000 0.861 180 R HN 0.370 nan 8.270 nan 0.000 0.442 181 E N 1.037 121.193 120.200 -0.073 0.000 2.031 181 E HA -0.150 4.200 4.350 0.000 0.000 0.193 181 E C 1.753 178.267 176.600 -0.143 0.000 0.994 181 E CA 1.343 57.685 56.400 -0.097 0.000 0.800 181 E CB -0.104 29.534 29.700 -0.104 0.000 0.752 181 E HN 0.262 nan 8.360 nan 0.000 0.447 182 I N -0.478 119.974 120.570 -0.196 0.000 2.226 182 I HA -0.252 3.918 4.170 0.000 0.000 0.245 182 I C 2.241 178.173 176.117 -0.308 0.000 1.100 182 I CA 0.695 61.811 61.300 -0.307 0.000 1.374 182 I CB -0.222 37.493 38.000 -0.475 0.000 1.057 182 I HN 0.055 nan 8.210 nan 0.000 0.413 183 V N 0.756 120.517 119.914 -0.254 0.000 2.287 183 V HA -0.317 3.803 4.120 0.000 0.000 0.248 183 V C 2.654 178.722 176.094 -0.044 0.000 1.053 183 V CA 2.050 64.256 62.300 -0.156 0.000 1.027 183 V CB -0.680 31.088 31.823 -0.092 0.000 0.646 183 V HN 0.369 nan 8.190 nan 0.000 0.447 184 R N 0.083 120.549 120.500 -0.056 0.000 2.094 184 R HA -0.158 4.182 4.340 0.000 0.000 0.239 184 R C 2.499 178.779 176.300 -0.033 0.000 1.137 184 R CA 1.819 57.899 56.100 -0.033 0.000 0.943 184 R CB -0.415 29.857 30.300 -0.047 0.000 0.850 184 R HN 0.318 nan 8.270 nan 0.000 0.433 185 R N -1.017 119.441 120.500 -0.071 0.000 2.152 185 R HA -0.148 4.192 4.340 0.000 0.000 0.232 185 R C 2.102 178.338 176.300 -0.107 0.000 1.117 185 R CA 1.435 57.472 56.100 -0.105 0.000 0.981 185 R CB -0.337 29.882 30.300 -0.135 0.000 0.870 185 R HN 0.271 nan 8.270 nan 0.000 0.451 186 F N 1.894 121.740 119.950 -0.173 0.000 2.163 186 F HA -0.097 4.430 4.527 -0.000 0.000 0.297 186 F C 1.854 177.628 175.800 -0.044 0.000 1.094 186 F CA 1.212 59.161 58.000 -0.084 0.000 1.290 186 F CB -0.210 38.806 39.000 0.026 0.000 1.017 186 F HN -0.062 nan 8.300 nan 0.000 0.483 187 N N 0.701 119.599 118.700 0.330 0.000 2.223 187 N HA -0.126 4.614 4.740 0.000 0.000 0.185 187 N C 1.928 177.457 175.510 0.032 0.000 1.016 187 N CA 1.352 54.538 53.050 0.228 0.000 0.863 187 N CB -0.587 37.980 38.487 0.133 0.000 0.983 187 N HN 0.435 nan 8.380 nan 0.000 0.429 188 A N 0.746 123.529 122.820 -0.062 0.000 1.874 188 A HA 0.067 4.387 4.320 0.000 0.000 0.214 188 A C 2.398 179.856 177.584 -0.209 0.000 1.189 188 A CA 0.510 52.481 52.037 -0.110 0.000 0.615 188 A CB -0.655 18.281 19.000 -0.107 0.000 0.830 188 A HN 0.164 nan 8.150 nan 0.000 0.443 189 L N -1.786 119.203 121.223 -0.391 0.000 2.017 189 L HA -0.190 4.150 4.340 0.000 0.000 0.208 189 L C 2.430 178.957 176.870 -0.572 0.000 1.073 189 L CA 1.628 56.106 54.840 -0.602 0.000 0.745 189 L CB -0.368 41.066 42.059 -1.042 0.000 0.894 189 L HN 0.610 nan 8.230 nan 0.000 0.432 190 Y N -1.422 118.691 120.300 -0.311 0.000 2.414 190 Y HA 0.508 5.058 4.550 -0.000 0.000 0.248 190 Y C 0.676 176.504 175.900 -0.121 0.000 1.054 190 Y CA -0.310 57.613 58.100 -0.295 0.000 1.156 190 Y CB -0.119 37.974 38.460 -0.611 0.000 1.051 190 Y HN -0.009 nan 8.280 nan 0.000 0.485 191 A N 0.116 123.031 122.820 0.159 0.000 2.589 191 A HA 0.400 4.720 4.320 0.000 0.000 0.296 191 A C -2.888 174.821 177.584 0.208 0.000 1.062 191 A CA -1.419 50.705 52.037 0.146 0.000 0.686 191 A CB 0.781 19.860 19.000 0.132 0.000 1.282 191 A HN 0.112 nan 8.150 nan 0.000 0.404 192 P HA 0.148 nan 4.420 nan 0.000 0.241 192 P C 0.611 177.971 177.300 0.100 0.000 1.760 192 P CA 0.370 63.539 63.100 0.115 0.000 1.081 192 P CB -0.298 31.440 31.700 0.062 0.000 1.975 193 V N -0.576 119.417 119.914 0.131 0.000 3.528 193 V HA 0.271 4.392 4.120 0.000 0.000 0.294 193 V C 0.584 176.677 176.094 -0.001 0.000 1.404 193 V CA 0.101 62.438 62.300 0.061 0.000 1.065 193 V CB -0.273 31.592 31.823 0.070 0.000 0.904 193 V HN 0.056 nan 8.190 nan 0.000 0.435 194 L N 1.794 123.011 121.223 -0.011 0.000 2.325 194 L HA 0.877 5.217 4.340 0.000 0.000 0.278 194 L C 0.270 177.127 176.870 -0.021 0.000 1.023 194 L CA -0.547 54.255 54.840 -0.062 0.000 0.811 194 L CB 1.706 43.676 42.059 -0.149 0.000 1.249 194 L HN 0.201 nan 8.230 nan 0.000 0.431 195 A N 2.454 125.261 122.820 -0.023 0.000 2.290 195 A HA 0.397 4.717 4.320 0.000 0.000 0.310 195 A C -0.225 177.354 177.584 -0.008 0.000 1.202 195 A CA -0.517 51.515 52.037 -0.010 0.000 0.837 195 A CB 0.303 19.299 19.000 -0.008 0.000 1.139 195 A HN 0.759 nan 8.150 nan 0.000 0.509 196 E N 3.881 124.078 120.200 -0.005 0.000 2.257 196 E HA 0.217 4.567 4.350 0.000 0.000 0.278 196 E C -2.077 174.524 176.600 0.001 0.000 1.049 196 E CA -1.466 54.931 56.400 -0.006 0.000 0.876 196 E CB 0.731 30.427 29.700 -0.007 0.000 1.035 196 E HN 0.532 nan 8.360 nan 0.000 0.419 197 P HA -0.036 nan 4.420 nan 0.000 0.274 197 P C -1.108 176.198 177.300 0.011 0.000 1.231 197 P CA -0.186 62.922 63.100 0.013 0.000 0.790 197 P CB 0.777 32.489 31.700 0.021 0.000 0.951 198 Q N 0.941 120.748 119.800 0.012 0.000 2.377 198 Q HA 0.726 5.066 4.340 0.000 0.000 0.271 198 Q C -1.226 174.782 176.000 0.012 0.000 1.077 198 Q CA -1.239 54.571 55.803 0.010 0.000 0.820 198 Q CB 1.961 30.704 28.738 0.009 0.000 1.347 198 Q HN 0.446 nan 8.270 nan 0.000 0.444 199 A N 1.776 124.602 122.820 0.011 0.000 2.302 199 A HA 0.328 4.648 4.320 0.000 0.000 0.285 199 A C -0.626 176.963 177.584 0.009 0.000 1.105 199 A CA -0.541 51.503 52.037 0.012 0.000 0.816 199 A CB 0.972 19.979 19.000 0.012 0.000 1.067 199 A HN 0.808 nan 8.150 nan 0.000 0.489 200 Q N 2.213 122.018 119.800 0.009 0.000 2.523 200 Q HA 0.470 4.810 4.340 0.000 0.000 0.251 200 Q C -1.497 174.505 176.000 0.003 0.000 1.033 200 Q CA -0.708 55.097 55.803 0.004 0.000 0.746 200 Q CB 0.349 29.088 28.738 0.002 0.000 1.189 200 Q HN 0.567 nan 8.270 nan 0.000 0.508 201 L N 2.304 123.529 121.223 0.002 0.000 2.483 201 L HA 0.225 4.565 4.340 0.000 0.000 0.276 201 L C 0.722 177.590 176.870 -0.004 0.000 1.213 201 L CA 0.632 55.473 54.840 0.002 0.000 0.843 201 L CB 0.804 42.865 42.059 0.003 0.000 1.107 201 L HN 0.777 nan 8.230 nan 0.000 0.487 202 S N 3.037 118.734 115.700 -0.005 0.000 2.747 202 S HA 0.666 5.136 4.470 0.000 0.000 0.300 202 S C 0.855 175.447 174.600 -0.013 0.000 1.121 202 S CA -0.787 57.405 58.200 -0.014 0.000 0.995 202 S CB 1.954 65.142 63.200 -0.019 0.000 1.113 202 S HN 0.539 nan 8.310 nan 0.000 0.547 203 R N -0.058 120.430 120.500 -0.021 0.000 2.024 203 R HA 0.254 4.594 4.340 0.000 0.000 0.216 203 R C 0.046 176.338 176.300 -0.014 0.000 1.259 203 R CA 0.366 56.456 56.100 -0.016 0.000 1.001 203 R CB -1.041 29.245 30.300 -0.022 0.000 0.881 203 R HN 0.488 nan 8.270 nan 0.000 0.459 204 V N 5.752 125.649 119.914 -0.029 0.000 2.479 204 V HA -0.008 4.112 4.120 0.000 0.000 0.284 204 V C -1.575 174.513 176.094 -0.011 0.000 0.981 204 V CA -0.633 61.651 62.300 -0.026 0.000 1.139 204 V CB -0.413 31.370 31.823 -0.067 0.000 0.947 204 V HN 0.293 nan 8.190 nan 0.000 0.468 205 P HA 0.100 nan 4.420 nan 0.000 0.274 205 P C 0.088 177.403 177.300 0.025 0.000 1.260 205 P CA -0.844 62.268 63.100 0.019 0.000 0.793 205 P CB 0.584 32.302 31.700 0.030 0.000 1.048 206 R N 0.372 120.891 120.500 0.031 0.000 2.955 206 R HA -0.091 4.249 4.340 0.000 0.000 0.334 206 R C 0.358 176.692 176.300 0.056 0.000 0.778 206 R CA -0.128 55.994 56.100 0.038 0.000 1.110 206 R CB -0.987 29.339 30.300 0.044 0.000 0.889 206 R HN 0.322 nan 8.270 nan 0.000 0.396 207 L N 7.926 129.179 121.223 0.050 0.000 2.559 207 L HA 0.086 4.426 4.340 0.000 0.000 0.282 207 L C -1.957 174.985 176.870 0.122 0.000 1.232 207 L CA -0.481 54.404 54.840 0.074 0.000 0.885 207 L CB 0.368 42.452 42.059 0.041 0.000 1.131 207 L HN 0.531 nan 8.230 nan 0.000 0.498 208 P HA 0.295 nan 4.420 nan 0.000 0.281 208 P C -0.511 176.954 177.300 0.275 0.000 1.264 208 P CA -0.561 62.664 63.100 0.208 0.000 0.824 208 P CB 1.055 32.883 31.700 0.214 0.000 1.092 209 G N 0.518 109.412 108.800 0.156 0.000 2.572 209 G HA2 0.250 4.210 3.960 0.000 0.000 0.261 209 G HA3 0.250 4.210 3.960 0.000 0.000 0.261 209 G C 1.196 176.154 174.900 0.096 0.000 1.197 209 G CA -0.725 44.447 45.100 0.120 0.000 0.870 209 G HN 0.432 nan 8.290 nan 0.000 0.548 210 L N 0.101 121.347 121.223 0.038 0.000 2.079 210 L HA -0.125 4.215 4.340 0.000 0.000 0.210 210 L C 2.354 179.214 176.870 -0.017 0.000 1.081 210 L CA 1.073 55.868 54.840 -0.076 0.000 0.752 210 L CB -0.343 41.676 42.059 -0.068 0.000 0.896 210 L HN 0.415 nan 8.230 nan 0.000 0.433 211 D N 0.353 120.750 120.400 -0.005 0.000 2.149 211 D HA -0.186 4.454 4.640 0.000 0.000 0.194 211 D C 1.824 178.095 176.300 -0.048 0.000 1.001 211 D CA 1.960 55.945 54.000 -0.025 0.000 0.849 211 D CB -0.120 40.650 40.800 -0.050 0.000 0.939 211 D HN 0.511 nan 8.370 nan 0.000 0.449 212 G N -0.301 108.502 108.800 0.005 0.000 2.192 212 G HA2 -0.217 3.743 3.960 0.000 0.000 0.193 212 G HA3 -0.217 3.743 3.960 0.000 0.000 0.193 212 G C 0.391 175.283 174.900 -0.015 0.000 0.999 212 G CA 0.105 45.228 45.100 0.039 0.000 0.659 212 G HN 0.358 nan 8.290 nan 0.000 0.503 213 Q N -0.534 119.251 119.800 -0.025 0.000 2.677 213 Q HA 0.583 4.923 4.340 0.000 0.000 0.187 213 Q C 1.922 177.940 176.000 0.031 0.000 1.146 213 Q CA 0.234 56.028 55.803 -0.014 0.000 1.224 213 Q CB 0.330 29.057 28.738 -0.018 0.000 1.268 213 Q HN 0.591 nan 8.270 nan 0.000 0.674 214 A N -0.194 122.645 122.820 0.031 0.000 2.063 214 A HA 0.068 4.388 4.320 0.000 0.000 0.211 214 A C 0.187 177.804 177.584 0.054 0.000 1.177 214 A CA 0.479 52.545 52.037 0.049 0.000 0.759 214 A CB 0.386 19.410 19.000 0.041 0.000 0.857 214 A HN 0.373 nan 8.150 nan 0.000 0.468 215 K N 0.031 120.454 120.400 0.039 0.000 2.244 215 K HA 0.535 4.855 4.320 0.000 0.000 0.260 215 K C -0.948 175.658 176.600 0.010 0.000 0.951 215 K CA -0.292 56.015 56.287 0.033 0.000 0.826 215 K CB 2.029 34.546 32.500 0.029 0.000 1.108 215 K HN 0.385 nan 8.250 nan 0.000 0.433 216 M N 2.110 121.707 119.600 -0.006 0.000 2.238 216 M HA 0.308 4.788 4.480 0.000 0.000 0.350 216 M C -1.023 175.129 176.300 -0.246 0.000 1.138 216 M CA 0.059 55.291 55.300 -0.114 0.000 1.040 216 M CB 1.355 33.887 32.600 -0.112 0.000 1.639 216 M HN 0.633 nan 8.290 nan 0.000 0.451 217 S N 2.892 118.428 115.700 -0.274 0.000 2.558 217 S HA 0.235 4.705 4.470 0.000 0.000 0.277 217 S C -0.100 174.431 174.600 -0.115 0.000 1.143 217 S CA -0.795 57.301 58.200 -0.173 0.000 0.865 217 S CB 1.848 65.043 63.200 -0.009 0.000 1.102 217 S HN 0.989 nan 8.310 nan 0.000 0.454 218 K N 1.674 122.063 120.400 -0.018 0.000 2.362 218 K HA 0.024 4.344 4.320 0.000 0.000 0.200 218 K C 1.483 178.088 176.600 0.009 0.000 1.046 218 K CA 1.729 58.022 56.287 0.009 0.000 0.952 218 K CB -0.255 32.285 32.500 0.066 0.000 0.753 218 K HN 0.494 nan 8.250 nan 0.000 0.466 219 S N 0.908 116.618 115.700 0.017 0.000 2.371 219 S HA -0.033 4.437 4.470 0.000 0.000 0.224 219 S C 1.551 176.144 174.600 -0.012 0.000 1.029 219 S CA 0.854 59.059 58.200 0.010 0.000 0.978 219 S CB -0.047 63.166 63.200 0.023 0.000 0.833 219 S HN 0.288 nan 8.310 nan 0.000 0.466 220 L N 0.852 122.062 121.223 -0.021 0.000 2.554 220 L HA 0.207 4.547 4.340 0.000 0.000 0.226 220 L C 1.748 178.598 176.870 -0.032 0.000 1.137 220 L CA 0.368 55.191 54.840 -0.029 0.000 0.863 220 L CB -0.730 41.310 42.059 -0.032 0.000 0.985 220 L HN 0.501 nan 8.230 nan 0.000 0.451 221 G N 1.649 110.430 108.800 -0.032 0.000 2.166 221 G HA2 -0.337 3.623 3.960 0.000 0.000 0.260 221 G HA3 -0.337 3.623 3.960 0.000 0.000 0.260 221 G C 0.220 175.100 174.900 -0.033 0.000 0.986 221 G CA 0.670 45.753 45.100 -0.028 0.000 0.683 221 G HN 0.646 nan 8.290 nan 0.000 0.527 222 N N -0.243 118.429 118.700 -0.047 0.000 2.635 222 N HA 0.643 5.383 4.740 0.000 0.000 0.307 222 N C 0.069 175.549 175.510 -0.050 0.000 1.433 222 N CA 0.233 53.260 53.050 -0.038 0.000 0.973 222 N CB 0.684 39.153 38.487 -0.029 0.000 1.304 222 N HN 0.991 nan 8.380 nan 0.000 0.507 223 A N 0.050 122.831 122.820 -0.064 0.000 2.454 223 A HA 0.735 5.055 4.320 0.000 0.000 0.302 223 A C -0.821 176.769 177.584 0.009 0.000 1.079 223 A CA -0.815 51.171 52.037 -0.085 0.000 0.731 223 A CB 1.201 20.032 19.000 -0.283 0.000 1.299 223 A HN 0.318 nan 8.150 nan 0.000 0.413 224 I N 2.305 122.917 120.570 0.070 0.000 2.388 224 I HA 0.377 4.547 4.170 0.000 0.000 0.281 224 I C 0.845 177.043 176.117 0.134 0.000 1.046 224 I CA -0.236 61.115 61.300 0.085 0.000 1.187 224 I CB 1.026 39.074 38.000 0.081 0.000 1.351 224 I HN 0.774 nan 8.210 nan 0.000 0.472 225 A N 5.376 128.271 122.820 0.124 0.000 2.448 225 A HA 0.169 4.489 4.320 0.000 0.000 0.239 225 A C 0.916 178.563 177.584 0.105 0.000 1.080 225 A CA -0.218 51.907 52.037 0.147 0.000 0.779 225 A CB 0.335 19.397 19.000 0.104 0.000 1.026 225 A HN 0.676 nan 8.150 nan 0.000 0.499 226 L N 1.972 123.255 121.223 0.099 0.000 2.549 226 L HA 0.037 4.377 4.340 0.000 0.000 0.229 226 L C 2.160 179.059 176.870 0.048 0.000 1.158 226 L CA 1.907 56.789 54.840 0.071 0.000 0.842 226 L CB -0.923 41.173 42.059 0.062 0.000 0.952 226 L HN 0.878 nan 8.230 nan 0.000 0.452 227 G N -2.507 106.319 108.800 0.044 0.000 3.020 227 G HA2 -0.017 3.943 3.960 0.000 0.000 0.217 227 G HA3 -0.017 3.943 3.960 0.000 0.000 0.217 227 G C 0.223 175.140 174.900 0.027 0.000 1.144 227 G CA -0.308 44.810 45.100 0.031 0.000 0.760 227 G HN 0.210 nan 8.290 nan 0.000 0.548 228 D N 1.804 122.223 120.400 0.031 0.000 2.455 228 D HA 0.245 4.885 4.640 0.000 0.000 0.241 228 D C 1.062 177.371 176.300 0.016 0.000 1.138 228 D CA 0.228 54.242 54.000 0.023 0.000 0.877 228 D CB 1.403 42.219 40.800 0.026 0.000 1.187 228 D HN 0.278 nan 8.370 nan 0.000 0.451 229 S N 0.639 116.345 115.700 0.010 0.000 2.593 229 S HA 0.317 4.787 4.470 0.000 0.000 0.269 229 S C 1.426 176.027 174.600 0.002 0.000 1.334 229 S CA -0.338 57.865 58.200 0.006 0.000 1.015 229 S CB 1.362 64.564 63.200 0.004 0.000 0.912 229 S HN 0.475 nan 8.310 nan 0.000 0.541 230 A N 1.100 123.920 122.820 -0.001 0.000 1.958 230 A HA -0.188 4.133 4.320 0.000 0.000 0.221 230 A C 1.747 179.326 177.584 -0.008 0.000 1.178 230 A CA 2.070 54.103 52.037 -0.005 0.000 0.642 230 A CB -1.100 17.896 19.000 -0.006 0.000 0.816 230 A HN 0.869 nan 8.150 nan 0.000 0.453 231 D N -0.482 119.914 120.400 -0.007 0.000 2.097 231 D HA -0.103 4.537 4.640 0.000 0.000 0.197 231 D C 2.071 178.365 176.300 -0.010 0.000 0.984 231 D CA 1.277 55.272 54.000 -0.009 0.000 0.826 231 D CB -0.242 40.554 40.800 -0.007 0.000 0.973 231 D HN 0.404 nan 8.370 nan 0.000 0.460 232 E N 0.621 120.818 120.200 -0.006 0.000 2.017 232 E HA -0.122 4.228 4.350 0.000 0.000 0.193 232 E C 2.352 178.946 176.600 -0.009 0.000 0.997 232 E CA 0.360 56.756 56.400 -0.006 0.000 0.804 232 E CB -0.978 28.722 29.700 0.001 0.000 0.757 232 E HN 0.137 nan 8.360 nan 0.000 0.448 233 V N 1.450 121.360 119.914 -0.007 0.000 2.370 233 V HA -0.327 3.793 4.120 0.000 0.000 0.252 233 V C 2.153 178.233 176.094 -0.023 0.000 1.068 233 V CA 2.618 64.912 62.300 -0.011 0.000 1.061 233 V CB -0.588 31.228 31.823 -0.011 0.000 0.656 233 V HN 0.304 nan 8.190 nan 0.000 0.455 234 A N 0.005 122.810 122.820 -0.024 0.000 1.929 234 A HA -0.118 4.202 4.320 0.000 0.000 0.216 234 A C 2.283 179.845 177.584 -0.035 0.000 1.176 234 A CA 1.465 53.483 52.037 -0.032 0.000 0.628 234 A CB -0.517 18.467 19.000 -0.027 0.000 0.816 234 A HN 0.608 nan 8.150 nan 0.000 0.444 235 R N -0.185 120.298 120.500 -0.028 0.000 2.115 235 R HA -0.049 4.291 4.340 0.000 0.000 0.230 235 R C 1.689 177.968 176.300 -0.035 0.000 1.111 235 R CA 1.098 57.180 56.100 -0.029 0.000 0.976 235 R CB -0.250 30.038 30.300 -0.020 0.000 0.870 235 R HN 0.361 nan 8.270 nan 0.000 0.445 236 K N 0.585 120.964 120.400 -0.034 0.000 2.103 236 K HA -0.017 4.303 4.320 0.000 0.000 0.204 236 K C 2.158 178.714 176.600 -0.073 0.000 1.052 236 K CA 0.774 57.037 56.287 -0.040 0.000 0.945 236 K CB -0.203 32.284 32.500 -0.022 0.000 0.722 236 K HN 0.039 nan 8.250 nan 0.000 0.443 237 V N 1.556 121.421 119.914 -0.081 0.000 2.453 237 V HA -0.185 3.935 4.120 0.000 0.000 0.247 237 V C 2.354 178.375 176.094 -0.123 0.000 1.048 237 V CA 1.227 63.450 62.300 -0.127 0.000 1.049 237 V CB -0.397 31.361 31.823 -0.108 0.000 0.672 237 V HN 0.217 nan 8.190 nan 0.000 0.457 238 M N 0.600 120.148 119.600 -0.086 0.000 2.279 238 M HA -0.029 4.451 4.480 0.000 0.000 0.264 238 M C 1.995 178.250 176.300 -0.074 0.000 1.062 238 M CA 1.745 56.999 55.300 -0.076 0.000 1.099 238 M CB -1.429 31.139 32.600 -0.055 0.000 1.394 238 M HN 0.438 nan 8.290 nan 0.000 0.426 239 G N -0.893 107.868 108.800 -0.066 0.000 3.189 239 G HA2 0.161 4.121 3.960 0.000 0.000 0.225 239 G HA3 0.161 4.121 3.960 0.000 0.000 0.225 239 G C 0.572 175.441 174.900 -0.051 0.000 1.159 239 G CA -0.350 44.721 45.100 -0.049 0.000 0.763 239 G HN 0.337 nan 8.290 nan 0.000 0.549 240 M N 1.525 121.068 119.600 -0.095 0.000 2.238 240 M HA 0.300 4.780 4.480 0.000 0.000 0.350 240 M C 0.093 176.347 176.300 -0.077 0.000 1.321 240 M CA -0.819 54.408 55.300 -0.121 0.000 1.097 240 M CB 0.489 32.943 32.600 -0.244 0.000 1.713 240 M HN 0.211 nan 8.290 nan 0.000 0.455 241 Y N 5.410 125.636 120.300 -0.124 0.000 2.788 241 Y HA -0.001 4.549 4.550 0.000 0.000 0.341 241 Y C 0.674 176.520 175.900 -0.090 0.000 1.258 241 Y CA 1.452 59.503 58.100 -0.081 0.000 1.503 241 Y CB 0.587 39.013 38.460 -0.057 0.000 1.325 241 Y HN 0.909 nan 8.280 nan 0.000 0.614 242 T N 0.159 114.201 114.554 -0.853 0.000 3.212 242 T HA 0.240 4.590 4.350 0.000 0.000 0.157 242 T C -0.717 173.569 174.700 -0.690 0.000 0.908 242 T CA 0.078 61.817 62.100 -0.601 0.000 0.954 242 T CB 0.236 68.930 68.868 -0.290 0.000 1.709 242 T HN 0.505 nan 8.240 nan 0.000 0.335 243 D N 2.651 122.817 120.400 -0.389 0.000 2.478 243 D HA 0.418 5.058 4.640 0.000 0.000 0.240 243 D C -2.895 173.382 176.300 -0.039 0.000 1.364 243 D CA -1.426 52.484 54.000 -0.149 0.000 0.987 243 D CB 2.445 43.326 40.800 0.135 0.000 1.328 243 D HN 0.134 nan 8.370 nan 0.000 0.584 244 P HA 0.282 nan 4.420 nan 0.000 0.274 244 P C 0.878 178.227 177.300 0.082 0.000 1.256 244 P CA 0.560 63.699 63.100 0.065 0.000 0.795 244 P CB 0.945 32.725 31.700 0.133 0.000 1.038 245 G N -0.704 108.140 108.800 0.073 0.000 2.304 245 G HA2 -0.264 3.696 3.960 0.000 0.000 0.252 245 G HA3 -0.264 3.696 3.960 0.000 0.000 0.252 245 G C 0.327 175.292 174.900 0.107 0.000 1.014 245 G CA 0.442 45.584 45.100 0.071 0.000 0.619 245 G HN 0.887 nan 8.290 nan 0.000 0.525 246 H N 0.653 119.715 119.070 -0.014 0.000 2.700 246 H HA 0.508 5.064 4.556 0.000 0.000 0.269 246 H C 1.071 176.386 175.328 -0.022 0.000 1.222 246 H CA -1.014 55.016 56.048 -0.030 0.000 1.254 246 H CB 0.343 30.092 29.762 -0.022 0.000 1.413 246 H HN 0.113 nan 8.280 nan 0.000 0.507 247 L N 4.049 125.264 121.223 -0.013 0.000 2.221 247 L HA 0.083 4.423 4.340 0.000 0.000 0.202 247 L C 0.961 177.747 176.870 -0.140 0.000 1.074 247 L CA 0.885 55.682 54.840 -0.071 0.000 0.795 247 L CB -0.099 41.949 42.059 -0.019 0.000 0.960 247 L HN 0.574 nan 8.230 nan 0.000 0.458 248 R N -0.853 119.571 120.500 -0.128 0.000 2.740 248 R HA 0.639 4.979 4.340 0.000 0.000 0.282 248 R C 0.746 176.957 176.300 -0.149 0.000 0.969 248 R CA -0.017 56.008 56.100 -0.125 0.000 0.918 248 R CB 0.521 30.791 30.300 -0.050 0.000 1.175 248 R HN -0.072 nan 8.270 nan 0.000 0.464 249 A N 2.370 125.113 122.820 -0.128 0.000 1.883 249 A HA -0.382 3.938 4.320 0.000 0.000 0.222 249 A C 2.139 179.774 177.584 0.084 0.000 1.339 249 A CA 3.802 55.819 52.037 -0.035 0.000 0.692 249 A CB -1.434 17.561 19.000 -0.008 0.000 0.845 249 A HN 1.062 nan 8.150 nan 0.000 0.467 250 S N 0.162 115.885 115.700 0.039 0.000 2.444 250 S HA -0.304 4.166 4.470 0.000 0.000 0.274 250 S C 0.805 175.430 174.600 0.042 0.000 1.130 250 S CA 1.488 59.708 58.200 0.032 0.000 1.243 250 S CB -1.540 61.669 63.200 0.014 0.000 1.166 250 S HN 0.646 nan 8.310 nan 0.000 0.439 251 D N 4.103 124.545 120.400 0.070 0.000 2.461 251 D HA 0.085 4.725 4.640 0.000 0.000 0.231 251 D C -2.247 174.009 176.300 -0.074 0.000 1.208 251 D CA -0.053 53.978 54.000 0.051 0.000 0.879 251 D CB 0.132 41.025 40.800 0.154 0.000 1.220 251 D HN 0.343 nan 8.370 nan 0.000 0.480 252 P HA 0.252 nan 4.420 nan 0.000 0.292 252 P C -0.411 176.514 177.300 -0.624 0.000 1.287 252 P CA -0.509 62.388 63.100 -0.339 0.000 0.800 252 P CB 1.332 32.917 31.700 -0.191 0.000 0.945 253 G N 3.443 111.649 108.800 -0.991 0.000 2.597 253 G HA2 0.755 4.715 3.960 0.000 0.000 0.317 253 G HA3 0.755 4.715 3.960 0.000 0.000 0.317 253 G C -0.848 173.820 174.900 -0.387 0.000 1.230 253 G CA -0.988 43.441 45.100 -1.118 0.000 0.996 253 G HN 0.607 nan 8.290 nan 0.000 0.490 254 R N -0.892 119.652 120.500 0.074 0.000 2.628 254 R HA 0.546 4.886 4.340 0.000 0.000 0.288 254 R C -0.130 176.371 176.300 0.336 0.000 0.980 254 R CA -0.811 55.396 56.100 0.179 0.000 0.891 254 R CB 1.702 32.040 30.300 0.063 0.000 1.188 254 R HN 0.187 nan 8.270 nan 0.000 0.450 255 V N 0.919 120.946 119.914 0.189 0.000 2.667 255 V HA -0.118 4.002 4.120 0.000 0.000 0.252 255 V C 0.662 176.844 176.094 0.147 0.000 1.065 255 V CA 1.156 63.529 62.300 0.122 0.000 1.083 255 V CB -0.962 30.674 31.823 -0.311 0.000 0.692 255 V HN 0.867 nan 8.190 nan 0.000 0.468 256 E N 1.421 121.680 120.200 0.098 0.000 2.480 256 E HA 0.177 4.527 4.350 0.000 0.000 0.258 256 E C 1.148 177.828 176.600 0.133 0.000 0.984 256 E CA 0.830 57.289 56.400 0.097 0.000 0.930 256 E CB 0.225 29.967 29.700 0.069 0.000 0.936 256 E HN 0.429 nan 8.360 nan 0.000 0.466 257 G N 3.301 112.187 108.800 0.143 0.000 2.179 257 G HA2 -0.293 3.667 3.960 0.000 0.000 0.260 257 G HA3 -0.293 3.667 3.960 0.000 0.000 0.260 257 G C 0.179 175.204 174.900 0.209 0.000 0.977 257 G CA 0.184 45.390 45.100 0.178 0.000 0.641 257 G HN 0.598 nan 8.290 nan 0.000 0.533 258 N N 1.482 120.287 118.700 0.174 0.000 2.437 258 N HA 0.335 5.075 4.740 0.000 0.000 0.243 258 N C -0.536 175.025 175.510 0.085 0.000 1.041 258 N CA -1.465 51.645 53.050 0.099 0.000 0.940 258 N CB 1.723 40.275 38.487 0.108 0.000 1.133 258 N HN 0.103 nan 8.380 nan 0.000 0.506 259 P HA -0.182 nan 4.420 nan 0.000 0.217 259 P C 1.502 178.744 177.300 -0.098 0.000 1.148 259 P CA 1.111 64.219 63.100 0.012 0.000 0.828 259 P CB 0.153 31.800 31.700 -0.089 0.000 0.783 260 V N -3.875 115.873 119.914 -0.277 0.000 2.407 260 V HA -0.219 3.901 4.120 0.000 0.000 0.248 260 V C 2.239 178.253 176.094 -0.132 0.000 1.055 260 V CA 1.739 63.840 62.300 -0.332 0.000 1.049 260 V CB -2.101 29.402 31.823 -0.532 0.000 0.662 260 V HN -0.155 nan 8.190 nan 0.000 0.455 261 F N 1.531 121.478 119.950 -0.005 0.000 2.234 261 F HA 0.061 4.588 4.527 0.000 0.000 0.296 261 F C 2.799 178.675 175.800 0.126 0.000 1.089 261 F CA 1.658 59.675 58.000 0.030 0.000 1.343 261 F CB -1.080 37.897 39.000 -0.039 0.000 1.040 261 F HN 0.269 nan 8.300 nan 0.000 0.498 262 T N -1.356 113.409 114.554 0.351 0.000 3.160 262 T HA -0.074 4.276 4.350 0.000 0.000 0.257 262 T C 1.601 176.537 174.700 0.393 0.000 1.147 262 T CA 0.796 63.084 62.100 0.314 0.000 1.064 262 T CB -0.482 68.550 68.868 0.273 0.000 0.949 262 T HN 0.066 nan 8.240 nan 0.000 0.526 263 F N 0.234 120.282 119.950 0.163 0.000 2.383 263 F HA 0.457 4.984 4.527 -0.000 0.000 0.287 263 F C 1.802 177.764 175.800 0.271 0.000 1.069 263 F CA -0.020 58.098 58.000 0.197 0.000 1.402 263 F CB -0.119 38.901 39.000 0.034 0.000 1.116 263 F HN 0.117 nan 8.300 nan 0.000 0.549 264 L N -0.358 121.099 121.223 0.390 0.000 2.093 264 L HA -0.180 4.160 4.340 0.000 0.000 0.208 264 L C 1.634 178.665 176.870 0.268 0.000 1.085 264 L CA 1.062 56.096 54.840 0.324 0.000 0.755 264 L CB -0.555 41.686 42.059 0.303 0.000 0.904 264 L HN -0.038 nan 8.230 nan 0.000 0.435 265 D N -0.042 120.504 120.400 0.244 0.000 2.351 265 D HA -0.108 4.532 4.640 0.000 0.000 0.216 265 D C 1.705 178.059 176.300 0.091 0.000 0.968 265 D CA 1.194 55.287 54.000 0.155 0.000 0.899 265 D CB 0.260 41.147 40.800 0.145 0.000 0.907 265 D HN 0.374 nan 8.370 nan 0.000 0.514 266 A N -1.597 121.288 122.820 0.107 0.000 2.390 266 A HA 0.220 4.540 4.320 0.000 0.000 0.225 266 A C 1.047 178.432 177.584 -0.332 0.000 1.232 266 A CA -0.218 51.755 52.037 -0.108 0.000 0.964 266 A CB 0.319 19.222 19.000 -0.161 0.000 1.064 266 A HN 0.098 nan 8.150 nan 0.000 0.525 267 F N -0.306 119.639 119.950 -0.008 0.000 2.767 267 F HA 0.271 4.798 4.527 0.000 0.000 0.323 267 F C 0.097 175.915 175.800 0.030 0.000 1.091 267 F CA -0.695 57.301 58.000 -0.006 0.000 1.192 267 F CB 0.645 39.630 39.000 -0.025 0.000 1.056 267 F HN 0.078 nan 8.300 nan 0.000 0.571 268 D N 2.265 122.793 120.400 0.213 0.000 2.373 268 D HA 0.221 4.861 4.640 0.000 0.000 0.227 268 D C -1.314 175.055 176.300 0.116 0.000 1.091 268 D CA -2.340 51.769 54.000 0.182 0.000 0.840 268 D CB 1.391 42.340 40.800 0.248 0.000 1.060 268 D HN -0.081 nan 8.370 nan 0.000 0.502 269 P HA -0.048 nan 4.420 nan 0.000 0.223 269 P C -0.614 176.721 177.300 0.058 0.000 1.151 269 P CA 0.535 63.670 63.100 0.059 0.000 0.787 269 P CB 0.359 32.088 31.700 0.049 0.000 0.788 270 D N 1.628 122.075 120.400 0.079 0.000 2.518 270 D HA 0.113 4.754 4.640 0.000 0.000 0.230 270 D C -1.362 174.974 176.300 0.060 0.000 1.138 270 D CA -1.709 52.330 54.000 0.065 0.000 0.964 270 D CB 0.720 41.565 40.800 0.073 0.000 1.011 270 D HN 0.184 nan 8.370 nan 0.000 0.517 271 P HA -0.248 nan 4.420 nan 0.000 0.219 271 P C 1.229 178.545 177.300 0.026 0.000 1.146 271 P CA 0.818 63.941 63.100 0.038 0.000 0.808 271 P CB 0.432 32.148 31.700 0.026 0.000 0.779 272 A N 0.779 123.613 122.820 0.022 0.000 1.877 272 A HA -0.194 4.126 4.320 0.000 0.000 0.216 272 A C 2.566 180.158 177.584 0.013 0.000 1.186 272 A CA 1.918 53.963 52.037 0.014 0.000 0.620 272 A CB -1.359 17.649 19.000 0.015 0.000 0.822 272 A HN 0.115 nan 8.150 nan 0.000 0.443 273 R N -0.536 119.977 120.500 0.022 0.000 2.091 273 R HA -0.099 4.241 4.340 0.000 0.000 0.238 273 R C 1.873 178.172 176.300 -0.002 0.000 1.136 273 R CA 1.838 57.945 56.100 0.011 0.000 0.959 273 R CB -0.487 29.832 30.300 0.033 0.000 0.856 273 R HN 0.269 nan 8.270 nan 0.000 0.437 274 V N 0.734 120.664 119.914 0.026 0.000 2.244 274 V HA -0.227 3.893 4.120 0.000 0.000 0.244 274 V C 2.252 178.350 176.094 0.005 0.000 1.042 274 V CA 2.080 64.406 62.300 0.045 0.000 1.006 274 V CB -0.557 31.314 31.823 0.080 0.000 0.641 274 V HN 0.401 nan 8.190 nan 0.000 0.446 275 Q N 0.084 119.878 119.800 -0.010 0.000 2.449 275 Q HA -0.149 4.191 4.340 0.000 0.000 0.214 275 Q C 1.804 177.783 176.000 -0.036 0.000 0.986 275 Q CA 1.656 57.435 55.803 -0.040 0.000 0.893 275 Q CB -0.426 28.296 28.738 -0.026 0.000 0.940 275 Q HN 0.665 nan 8.270 nan 0.000 0.477 276 A N -0.349 122.462 122.820 -0.015 0.000 1.832 276 A HA -0.089 4.231 4.320 0.000 0.000 0.214 276 A C 1.673 179.262 177.584 0.010 0.000 1.204 276 A CA 1.168 53.203 52.037 -0.005 0.000 0.606 276 A CB -0.645 18.354 19.000 -0.002 0.000 0.849 276 A HN 0.394 nan 8.150 nan 0.000 0.445 277 L N 0.232 121.475 121.223 0.033 0.000 2.081 277 L HA -0.192 4.148 4.340 0.000 0.000 0.212 277 L C 2.322 179.247 176.870 0.092 0.000 1.080 277 L CA 2.321 57.231 54.840 0.117 0.000 0.754 277 L CB -1.423 40.758 42.059 0.202 0.000 0.893 277 L HN 0.540 nan 8.230 nan 0.000 0.433 278 K N -0.223 120.118 120.400 -0.098 0.000 2.211 278 K HA -0.186 4.134 4.320 0.000 0.000 0.204 278 K C 1.535 178.074 176.600 -0.102 0.000 1.047 278 K CA 1.365 57.473 56.287 -0.298 0.000 0.935 278 K CB 0.195 32.497 32.500 -0.330 0.000 0.728 278 K HN 0.321 nan 8.250 nan 0.000 0.452 279 D N 0.383 120.762 120.400 -0.035 0.000 2.107 279 D HA -0.124 4.516 4.640 0.000 0.000 0.204 279 D C 1.949 178.260 176.300 0.019 0.000 0.978 279 D CA 1.107 55.098 54.000 -0.015 0.000 0.852 279 D CB -0.529 40.265 40.800 -0.011 0.000 1.008 279 D HN 0.287 nan 8.370 nan 0.000 0.458 280 Q N -0.251 119.577 119.800 0.046 0.000 2.133 280 Q HA -0.243 4.097 4.340 0.000 0.000 0.208 280 Q C 2.070 178.121 176.000 0.085 0.000 0.991 280 Q CA 1.427 57.268 55.803 0.063 0.000 0.867 280 Q CB -0.448 28.342 28.738 0.086 0.000 0.911 280 Q HN 0.373 nan 8.270 nan 0.000 0.417 281 Y N 0.914 121.234 120.300 0.033 0.000 2.421 281 Y HA -0.120 4.430 4.550 0.000 0.000 0.292 281 Y C 2.209 178.091 175.900 -0.030 0.000 1.136 281 Y CA 1.170 59.308 58.100 0.062 0.000 1.255 281 Y CB 0.138 38.738 38.460 0.233 0.000 0.991 281 Y HN -0.112 nan 8.280 nan 0.000 0.552 282 R N -0.602 119.880 120.500 -0.030 0.000 2.173 282 R HA 0.125 4.465 4.340 0.000 0.000 0.208 282 R C 2.098 178.322 176.300 -0.126 0.000 1.035 282 R CA 0.820 56.860 56.100 -0.100 0.000 1.004 282 R CB -0.175 30.097 30.300 -0.046 0.000 0.917 282 R HN 0.354 nan 8.270 nan 0.000 0.462 283 A N -0.459 122.308 122.820 -0.087 0.000 1.909 283 A HA 0.374 4.694 4.320 0.000 0.000 0.215 283 A C 0.821 178.345 177.584 -0.100 0.000 1.392 283 A CA 1.048 53.042 52.037 -0.071 0.000 0.599 283 A CB -0.521 18.459 19.000 -0.033 0.000 1.029 283 A HN 0.352 nan 8.150 nan 0.000 0.480 284 G N -3.105 105.650 108.800 -0.075 0.000 3.069 284 G HA2 0.525 4.485 3.960 0.000 0.000 0.235 284 G HA3 0.525 4.485 3.960 0.000 0.000 0.235 284 G C 0.037 174.932 174.900 -0.010 0.000 3.841 284 G CA 0.162 45.221 45.100 -0.068 0.000 0.498 284 G HN 1.668 nan 8.290 nan 0.000 0.354 285 G N -0.161 108.651 108.800 0.019 0.000 4.657 285 G HA2 0.381 4.341 3.960 0.000 0.000 0.213 285 G HA3 0.381 4.341 3.960 0.000 0.000 0.213 285 G C -0.285 174.656 174.900 0.068 0.000 0.912 285 G CA -0.131 44.992 45.100 0.037 0.000 0.815 285 G HN 0.891 nan 8.290 nan 0.000 0.384 286 L N 2.311 123.600 121.223 0.109 0.000 2.401 286 L HA 0.620 4.960 4.340 0.000 0.000 0.263 286 L C 0.609 177.621 176.870 0.236 0.000 1.004 286 L CA -0.842 54.102 54.840 0.174 0.000 0.881 286 L CB 1.156 43.366 42.059 0.252 0.000 1.219 286 L HN 0.109 nan 8.230 nan 0.000 0.441 287 G N 1.946 110.835 108.800 0.149 0.000 2.365 287 G HA2 0.017 3.977 3.960 0.000 0.000 0.249 287 G HA3 0.017 3.977 3.960 0.000 0.000 0.249 287 G C 0.606 175.588 174.900 0.137 0.000 1.288 287 G CA -0.306 44.867 45.100 0.121 0.000 0.887 287 G HN 0.749 nan 8.290 nan 0.000 0.524 288 D N 1.483 121.978 120.400 0.158 0.000 2.239 288 D HA -0.191 4.449 4.640 0.000 0.000 0.202 288 D C 2.486 178.771 176.300 -0.024 0.000 0.993 288 D CA 1.109 55.156 54.000 0.079 0.000 0.874 288 D CB 0.196 41.015 40.800 0.031 0.000 0.922 288 D HN 0.259 nan 8.370 nan 0.000 0.464 289 V N 1.497 121.402 119.914 -0.015 0.000 2.237 289 V HA -0.217 3.903 4.120 0.000 0.000 0.245 289 V C 2.538 178.626 176.094 -0.010 0.000 1.046 289 V CA 1.388 63.673 62.300 -0.026 0.000 1.007 289 V CB -0.452 31.360 31.823 -0.019 0.000 0.638 289 V HN 0.063 nan 8.190 nan 0.000 0.445 290 K N 0.184 120.594 120.400 0.016 0.000 2.074 290 K HA -0.166 4.154 4.320 0.000 0.000 0.209 290 K C 2.088 178.706 176.600 0.029 0.000 1.048 290 K CA 1.554 57.861 56.287 0.034 0.000 0.926 290 K CB -0.702 31.829 32.500 0.051 0.000 0.713 290 K HN 0.410 nan 8.250 nan 0.000 0.444 291 V N 1.371 121.280 119.914 -0.010 0.000 2.261 291 V HA -0.274 3.846 4.120 0.000 0.000 0.246 291 V C 2.399 178.454 176.094 -0.065 0.000 1.047 291 V CA 1.922 64.170 62.300 -0.087 0.000 1.015 291 V CB -0.401 31.241 31.823 -0.302 0.000 0.642 291 V HN 0.348 nan 8.190 nan 0.000 0.446 292 K N 0.170 120.509 120.400 -0.101 0.000 2.001 292 K HA -0.226 4.094 4.320 0.000 0.000 0.214 292 K C 2.228 178.810 176.600 -0.030 0.000 1.050 292 K CA 1.794 58.025 56.287 -0.093 0.000 0.934 292 K CB -0.363 32.073 32.500 -0.107 0.000 0.718 292 K HN 0.407 nan 8.250 nan 0.000 0.443 293 K N 0.137 120.532 120.400 -0.009 0.000 2.077 293 K HA -0.282 4.038 4.320 0.000 0.000 0.213 293 K C 2.275 178.893 176.600 0.029 0.000 1.051 293 K CA 1.846 58.138 56.287 0.007 0.000 0.929 293 K CB -0.590 31.922 32.500 0.020 0.000 0.715 293 K HN 0.425 nan 8.250 nan 0.000 0.451 294 H N 1.455 120.511 119.070 -0.022 0.000 2.253 294 H HA -0.123 4.433 4.556 0.000 0.000 0.296 294 H C 2.224 177.550 175.328 -0.003 0.000 1.067 294 H CA 1.886 57.931 56.048 -0.004 0.000 1.245 294 H CB -0.529 29.237 29.762 0.007 0.000 1.364 294 H HN 0.195 nan 8.280 nan 0.000 0.494 295 L N 1.040 122.294 121.223 0.052 0.000 2.064 295 L HA -0.236 4.104 4.340 0.000 0.000 0.216 295 L C 2.930 179.747 176.870 -0.089 0.000 1.077 295 L CA 1.901 56.735 54.840 -0.009 0.000 0.766 295 L CB -0.524 41.568 42.059 0.055 0.000 0.890 295 L HN 0.476 nan 8.230 nan 0.000 0.435 296 I N -1.079 119.445 120.570 -0.075 0.000 2.264 296 I HA -0.313 3.857 4.170 0.000 0.000 0.248 296 I C 1.633 177.700 176.117 -0.083 0.000 1.111 296 I CA 2.222 63.480 61.300 -0.069 0.000 1.382 296 I CB -0.575 37.392 38.000 -0.054 0.000 1.060 296 I HN 0.219 nan 8.210 nan 0.000 0.418 297 D N 0.046 120.373 120.400 -0.121 0.000 2.194 297 D HA -0.074 4.566 4.640 0.000 0.000 0.204 297 D C 2.245 178.468 176.300 -0.128 0.000 0.964 297 D CA 1.147 55.080 54.000 -0.113 0.000 0.846 297 D CB -0.072 40.660 40.800 -0.113 0.000 0.962 297 D HN 0.280 nan 8.370 nan 0.000 0.490 298 V N 0.363 120.153 119.914 -0.206 0.000 2.867 298 V HA -0.120 4.000 4.120 0.000 0.000 0.260 298 V C 1.570 177.649 176.094 -0.025 0.000 1.099 298 V CA 1.213 63.436 62.300 -0.128 0.000 1.122 298 V CB -0.190 31.554 31.823 -0.133 0.000 0.708 298 V HN 0.243 nan 8.190 nan 0.000 0.490 299 L N -0.685 120.506 121.223 -0.053 0.000 2.221 299 L HA 0.056 4.396 4.340 0.000 0.000 0.202 299 L C 2.325 179.182 176.870 -0.021 0.000 1.074 299 L CA 0.817 55.625 54.840 -0.053 0.000 0.795 299 L CB -0.659 41.335 42.059 -0.108 0.000 0.960 299 L HN 0.253 nan 8.230 nan 0.000 0.458 300 N N 0.711 119.393 118.700 -0.030 0.000 2.223 300 N HA -0.134 4.606 4.740 0.000 0.000 0.185 300 N C 1.767 177.276 175.510 -0.002 0.000 1.016 300 N CA 1.527 54.568 53.050 -0.015 0.000 0.863 300 N CB -0.230 38.243 38.487 -0.022 0.000 0.983 300 N HN 0.364 nan 8.380 nan 0.000 0.429 301 G N 0.509 109.307 108.800 -0.003 0.000 2.404 301 G HA2 -0.170 3.790 3.960 0.000 0.000 0.215 301 G HA3 -0.170 3.790 3.960 0.000 0.000 0.215 301 G C 1.547 176.466 174.900 0.032 0.000 1.174 301 G CA 0.671 45.777 45.100 0.010 0.000 0.780 301 G HN 0.283 nan 8.290 nan 0.000 0.537 302 V N 0.301 120.250 119.914 0.058 0.000 2.759 302 V HA 0.141 4.261 4.120 0.000 0.000 0.256 302 V C 2.367 178.507 176.094 0.076 0.000 1.080 302 V CA 1.224 63.578 62.300 0.089 0.000 1.101 302 V CB -0.127 31.804 31.823 0.181 0.000 0.698 302 V HN 0.360 nan 8.190 nan 0.000 0.477 303 L N -0.473 120.782 121.223 0.054 0.000 2.463 303 L HA 0.251 4.591 4.340 0.000 0.000 0.219 303 L C 2.698 179.587 176.870 0.031 0.000 1.088 303 L CA 0.763 55.630 54.840 0.045 0.000 0.849 303 L CB -0.689 41.389 42.059 0.032 0.000 1.012 303 L HN 0.395 nan 8.230 nan 0.000 0.468 304 A N 2.014 124.847 122.820 0.022 0.000 1.870 304 A HA -0.212 4.108 4.320 0.000 0.000 0.219 304 A C 0.072 177.666 177.584 0.017 0.000 1.224 304 A CA 2.409 54.455 52.037 0.015 0.000 0.650 304 A CB -2.058 16.948 19.000 0.010 0.000 0.836 304 A HN 0.296 nan 8.150 nan 0.000 0.454 305 P HA -0.164 nan 4.420 nan 0.000 0.215 305 P C 1.642 178.957 177.300 0.025 0.000 1.157 305 P CA 1.489 64.600 63.100 0.017 0.000 0.868 305 P CB -0.288 31.422 31.700 0.016 0.000 0.788 306 I N -0.286 120.303 120.570 0.032 0.000 2.194 306 I HA -0.263 3.907 4.170 0.000 0.000 0.246 306 I C 2.977 179.117 176.117 0.039 0.000 1.093 306 I CA 1.587 62.910 61.300 0.039 0.000 1.355 306 I CB -0.525 37.502 38.000 0.044 0.000 1.046 306 I HN -0.100 nan 8.210 nan 0.000 0.413 307 R N 0.322 120.840 120.500 0.031 0.000 2.073 307 R HA -0.167 4.173 4.340 0.000 0.000 0.234 307 R C 2.476 178.790 176.300 0.024 0.000 1.134 307 R CA 2.243 58.359 56.100 0.026 0.000 0.952 307 R CB -0.790 29.521 30.300 0.019 0.000 0.850 307 R HN 0.541 nan 8.270 nan 0.000 0.433 308 T N -1.309 113.255 114.554 0.017 0.000 2.821 308 T HA -0.146 4.204 4.350 0.000 0.000 0.267 308 T C 1.974 176.679 174.700 0.008 0.000 1.046 308 T CA 0.972 63.076 62.100 0.007 0.000 1.139 308 T CB -0.185 68.683 68.868 -0.001 0.000 0.871 308 T HN 0.199 nan 8.240 nan 0.000 0.454 309 R N 0.776 121.294 120.500 0.030 0.000 2.092 309 R HA 0.067 4.407 4.340 0.000 0.000 0.231 309 R C 2.869 179.244 176.300 0.126 0.000 1.119 309 R CA 0.950 57.087 56.100 0.061 0.000 0.970 309 R CB -0.194 30.161 30.300 0.091 0.000 0.864 309 R HN 0.383 nan 8.270 nan 0.000 0.440 310 R N -0.055 120.508 120.500 0.104 0.000 2.075 310 R HA -0.087 4.253 4.340 0.000 0.000 0.232 310 R C 2.054 178.408 176.300 0.090 0.000 1.126 310 R CA 1.360 57.530 56.100 0.117 0.000 0.963 310 R CB -0.246 30.093 30.300 0.066 0.000 0.858 310 R HN 0.263 nan 8.270 nan 0.000 0.435 311 A N 1.436 124.281 122.820 0.042 0.000 1.873 311 A HA -0.243 4.077 4.320 0.000 0.000 0.218 311 A C 1.900 179.480 177.584 -0.006 0.000 1.193 311 A CA 1.900 53.946 52.037 0.016 0.000 0.629 311 A CB -0.618 18.382 19.000 -0.000 0.000 0.826 311 A HN 0.533 nan 8.150 nan 0.000 0.447 312 E N -1.278 118.891 120.200 -0.051 0.000 2.048 312 E HA -0.275 4.075 4.350 0.000 0.000 0.202 312 E C 1.904 178.404 176.600 -0.166 0.000 1.021 312 E CA 2.022 58.330 56.400 -0.154 0.000 0.825 312 E CB -0.454 29.077 29.700 -0.282 0.000 0.756 312 E HN 0.819 nan 8.360 nan 0.000 0.454 313 Y N 0.955 121.239 120.300 -0.026 0.000 2.293 313 Y HA -0.132 4.418 4.550 0.000 0.000 0.291 313 Y C 2.244 178.134 175.900 -0.016 0.000 1.137 313 Y CA 0.960 59.045 58.100 -0.026 0.000 1.202 313 Y CB 0.050 38.488 38.460 -0.037 0.000 0.990 313 Y HN 0.064 nan 8.280 nan 0.000 0.537 314 E N -0.066 120.208 120.200 0.123 0.000 2.265 314 E HA -0.210 4.140 4.350 0.000 0.000 0.196 314 E C 2.032 178.657 176.600 0.041 0.000 0.996 314 E CA 0.484 56.926 56.400 0.071 0.000 0.832 314 E CB -0.027 29.700 29.700 0.045 0.000 0.756 314 E HN 0.304 nan 8.360 nan 0.000 0.491 315 R N 0.623 121.135 120.500 0.020 0.000 2.334 315 R HA -0.032 4.308 4.340 0.000 0.000 0.216 315 R C -0.114 176.187 176.300 0.001 0.000 0.905 315 R CA 0.469 56.570 56.100 0.001 0.000 1.064 315 R CB 0.467 30.755 30.300 -0.021 0.000 1.046 315 R HN -0.072 nan 8.270 nan 0.000 0.508 316 D N 0.208 120.620 120.400 0.020 0.000 2.938 316 D HA 0.171 4.811 4.640 0.000 0.000 0.369 316 D C -1.700 174.651 176.300 0.086 0.000 1.301 316 D CA -1.725 52.293 54.000 0.031 0.000 0.805 316 D CB 1.073 41.868 40.800 -0.008 0.000 1.161 316 D HN 0.024 nan 8.370 nan 0.000 0.474 317 P HA -0.204 nan 4.420 nan 0.000 0.217 317 P C 0.840 178.184 177.300 0.074 0.000 1.148 317 P CA 1.195 64.340 63.100 0.074 0.000 0.834 317 P CB 0.241 31.968 31.700 0.046 0.000 0.783 318 D N 0.692 121.129 120.400 0.062 0.000 2.190 318 D HA -0.173 4.467 4.640 0.000 0.000 0.200 318 D C 1.949 178.297 176.300 0.080 0.000 0.992 318 D CA 1.545 55.579 54.000 0.057 0.000 0.854 318 D CB -0.843 39.983 40.800 0.043 0.000 0.936 318 D HN 0.223 nan 8.370 nan 0.000 0.462 319 A N 1.070 123.958 122.820 0.113 0.000 1.929 319 A HA -0.011 4.309 4.320 0.000 0.000 0.216 319 A C 2.627 180.305 177.584 0.157 0.000 1.176 319 A CA 0.819 52.950 52.037 0.157 0.000 0.628 319 A CB -0.604 18.541 19.000 0.242 0.000 0.816 319 A HN 0.170 nan 8.150 nan 0.000 0.444 320 V N -0.165 119.829 119.914 0.134 0.000 2.358 320 V HA -0.217 3.903 4.120 0.000 0.000 0.246 320 V C 2.468 178.635 176.094 0.122 0.000 1.047 320 V CA 1.858 64.213 62.300 0.092 0.000 1.035 320 V CB -0.812 31.041 31.823 0.049 0.000 0.658 320 V HN 0.569 nan 8.190 nan 0.000 0.452 321 L N 0.225 121.497 121.223 0.082 0.000 2.042 321 L HA -0.155 4.185 4.340 0.000 0.000 0.210 321 L C 2.508 179.417 176.870 0.066 0.000 1.076 321 L CA 1.992 56.865 54.840 0.056 0.000 0.749 321 L CB -0.718 41.365 42.059 0.040 0.000 0.893 321 L HN 0.165 nan 8.230 nan 0.000 0.432 322 R N -1.136 119.419 120.500 0.091 0.000 2.083 322 R HA -0.233 4.107 4.340 0.000 0.000 0.237 322 R C 2.336 178.716 176.300 0.132 0.000 1.137 322 R CA 2.175 58.332 56.100 0.094 0.000 0.951 322 R CB -0.844 29.518 30.300 0.103 0.000 0.851 322 R HN 0.494 nan 8.270 nan 0.000 0.434 323 F N -0.258 119.684 119.950 -0.013 0.000 2.120 323 F HA -0.283 4.244 4.527 0.000 0.000 0.300 323 F C 1.764 177.546 175.800 -0.029 0.000 1.095 323 F CA 1.419 59.399 58.000 -0.033 0.000 1.249 323 F CB -0.036 38.921 39.000 -0.071 0.000 0.995 323 F HN -0.127 nan 8.300 nan 0.000 0.480 324 V N 0.518 120.371 119.914 -0.102 0.000 2.283 324 V HA -0.294 3.826 4.120 0.000 0.000 0.243 324 V C 2.596 178.608 176.094 -0.137 0.000 1.039 324 V CA 2.257 64.425 62.300 -0.220 0.000 1.016 324 V CB -1.130 30.628 31.823 -0.109 0.000 0.650 324 V HN 0.627 nan 8.190 nan 0.000 0.449 325 T N -1.159 113.363 114.554 -0.053 0.000 2.708 325 T HA -0.253 4.097 4.350 0.000 0.000 0.266 325 T C 1.674 176.358 174.700 -0.027 0.000 1.037 325 T CA 1.858 63.941 62.100 -0.028 0.000 1.146 325 T CB -0.511 68.357 68.868 -0.001 0.000 0.865 325 T HN 0.580 nan 8.240 nan 0.000 0.435 326 E N 1.208 121.400 120.200 -0.015 0.000 2.051 326 E HA -0.009 4.341 4.350 0.000 0.000 0.192 326 E C 2.626 179.207 176.600 -0.032 0.000 0.991 326 E CA 0.922 57.319 56.400 -0.005 0.000 0.799 326 E CB -0.674 29.041 29.700 0.025 0.000 0.748 326 E HN 0.687 nan 8.360 nan 0.000 0.449 327 G N 0.882 109.623 108.800 -0.098 0.000 2.433 327 G HA2 -0.285 3.675 3.960 0.000 0.000 0.216 327 G HA3 -0.285 3.675 3.960 0.000 0.000 0.216 327 G C 1.665 176.519 174.900 -0.077 0.000 1.186 327 G CA 1.373 46.385 45.100 -0.146 0.000 0.779 327 G HN 0.181 nan 8.290 nan 0.000 0.543 328 T N 1.590 116.095 114.554 -0.081 0.000 2.759 328 T HA -0.049 4.301 4.350 0.000 0.000 0.269 328 T C 2.762 177.478 174.700 0.028 0.000 1.042 328 T CA 1.637 63.725 62.100 -0.019 0.000 1.140 328 T CB -0.357 68.495 68.868 -0.027 0.000 0.864 328 T HN 0.402 nan 8.240 nan 0.000 0.455 329 A N 1.589 124.418 122.820 0.016 0.000 1.858 329 A HA -0.105 4.215 4.320 0.000 0.000 0.216 329 A C 2.263 179.883 177.584 0.060 0.000 1.190 329 A CA 1.951 54.008 52.037 0.033 0.000 0.617 329 A CB -0.674 18.339 19.000 0.022 0.000 0.827 329 A HN 0.439 nan 8.150 nan 0.000 0.443 330 R N -0.605 119.931 120.500 0.059 0.000 2.096 330 R HA -0.153 4.187 4.340 0.000 0.000 0.240 330 R C 2.208 178.617 176.300 0.180 0.000 1.139 330 R CA 1.925 58.084 56.100 0.098 0.000 0.952 330 R CB -0.773 29.570 30.300 0.071 0.000 0.854 330 R HN 0.473 nan 8.270 nan 0.000 0.436 331 G N 0.123 109.052 108.800 0.215 0.000 2.418 331 G HA2 -0.305 3.655 3.960 0.000 0.000 0.217 331 G HA3 -0.305 3.655 3.960 0.000 0.000 0.217 331 G C 1.495 176.588 174.900 0.321 0.000 1.158 331 G CA 0.749 46.060 45.100 0.351 0.000 0.771 331 G HN 0.358 nan 8.290 nan 0.000 0.545 332 R N 0.274 120.887 120.500 0.188 0.000 2.096 332 R HA -0.069 4.271 4.340 0.000 0.000 0.235 332 R C 2.375 178.717 176.300 0.070 0.000 1.127 332 R CA 1.672 57.835 56.100 0.105 0.000 0.968 332 R CB -0.272 30.066 30.300 0.062 0.000 0.861 332 R HN 0.333 nan 8.270 nan 0.000 0.440 333 E N -0.005 120.246 120.200 0.085 0.000 2.086 333 E HA -0.185 4.165 4.350 0.000 0.000 0.200 333 E C 1.749 178.379 176.600 0.049 0.000 1.012 333 E CA 2.092 58.529 56.400 0.062 0.000 0.812 333 E CB -0.196 29.549 29.700 0.075 0.000 0.743 333 E HN 0.229 nan 8.360 nan 0.000 0.453 334 V N 0.554 120.519 119.914 0.085 0.000 2.358 334 V HA -0.214 3.906 4.120 0.000 0.000 0.246 334 V C 2.350 178.407 176.094 -0.061 0.000 1.047 334 V CA 1.721 64.044 62.300 0.040 0.000 1.035 334 V CB -1.004 30.869 31.823 0.082 0.000 0.658 334 V HN 0.440 nan 8.190 nan 0.000 0.452 335 A N 0.333 123.088 122.820 -0.109 0.000 1.877 335 A HA -0.109 4.211 4.320 0.000 0.000 0.216 335 A C 2.453 179.938 177.584 -0.165 0.000 1.186 335 A CA 2.056 53.930 52.037 -0.273 0.000 0.620 335 A CB -0.884 17.909 19.000 -0.346 0.000 0.822 335 A HN 0.570 nan 8.150 nan 0.000 0.443 336 A N -0.635 122.132 122.820 -0.088 0.000 1.978 336 A HA -0.249 4.071 4.320 0.000 0.000 0.220 336 A C 2.095 179.647 177.584 -0.053 0.000 1.170 336 A CA 1.845 53.846 52.037 -0.059 0.000 0.636 336 A CB -0.567 18.419 19.000 -0.024 0.000 0.810 336 A HN 0.688 nan 8.150 nan 0.000 0.448 337 Q N -1.169 118.602 119.800 -0.048 0.000 2.079 337 Q HA -0.094 4.246 4.340 0.000 0.000 0.200 337 Q C 2.135 178.100 176.000 -0.059 0.000 0.974 337 Q CA 1.856 57.636 55.803 -0.038 0.000 0.840 337 Q CB -0.317 28.407 28.738 -0.023 0.000 0.898 337 Q HN 0.655 nan 8.270 nan 0.000 0.430 338 T N 1.211 115.708 114.554 -0.094 0.000 2.812 338 T HA -0.040 4.310 4.350 0.000 0.000 0.264 338 T C 1.697 176.325 174.700 -0.120 0.000 1.042 338 T CA 0.524 62.554 62.100 -0.116 0.000 1.140 338 T CB -0.035 68.731 68.868 -0.170 0.000 0.870 338 T HN 0.104 nan 8.240 nan 0.000 0.445 339 L N 1.232 122.379 121.223 -0.127 0.000 2.083 339 L HA -0.030 4.310 4.340 0.000 0.000 0.209 339 L C 2.876 179.691 176.870 -0.093 0.000 1.083 339 L CA 1.904 56.679 54.840 -0.108 0.000 0.752 339 L CB -1.688 40.312 42.059 -0.098 0.000 0.899 339 L HN 0.379 nan 8.230 nan 0.000 0.433 340 G N -1.231 107.526 108.800 -0.071 0.000 2.422 340 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 340 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 340 G C 1.482 176.348 174.900 -0.056 0.000 1.146 340 G CA 0.177 45.244 45.100 -0.055 0.000 0.769 340 G HN 0.329 nan 8.290 nan 0.000 0.547 341 Q N 0.183 119.955 119.800 -0.047 0.000 2.046 341 Q HA -0.026 4.314 4.340 0.000 0.000 0.200 341 Q C 3.022 179.010 176.000 -0.019 0.000 0.975 341 Q CA 0.939 56.727 55.803 -0.025 0.000 0.836 341 Q CB -0.946 27.778 28.738 -0.023 0.000 0.896 341 Q HN 0.373 nan 8.270 nan 0.000 0.428 342 V N 1.343 121.231 119.914 -0.044 0.000 2.287 342 V HA -0.285 3.835 4.120 0.000 0.000 0.248 342 V C 2.426 178.475 176.094 -0.076 0.000 1.053 342 V CA 1.933 64.236 62.300 0.005 0.000 1.027 342 V CB -0.479 31.308 31.823 -0.061 0.000 0.646 342 V HN 0.343 nan 8.190 nan 0.000 0.447 343 R N -0.045 120.344 120.500 -0.185 0.000 2.127 343 R HA -0.202 4.138 4.340 0.000 0.000 0.238 343 R C 2.430 178.548 176.300 -0.304 0.000 1.134 343 R CA 1.812 57.698 56.100 -0.355 0.000 0.975 343 R CB -0.360 29.603 30.300 -0.562 0.000 0.865 343 R HN 0.669 nan 8.270 nan 0.000 0.447 344 R N -0.067 120.342 120.500 -0.152 0.000 2.140 344 R HA 0.141 4.481 4.340 0.000 0.000 0.213 344 R C 2.012 178.285 176.300 -0.044 0.000 1.059 344 R CA 1.077 57.149 56.100 -0.047 0.000 1.000 344 R CB -0.178 30.129 30.300 0.011 0.000 0.910 344 R HN 0.052 nan 8.270 nan 0.000 0.455 345 A N 1.383 124.186 122.820 -0.028 0.000 1.969 345 A HA 0.037 4.357 4.320 0.000 0.000 0.218 345 A C 2.045 179.562 177.584 -0.113 0.000 1.169 345 A CA 1.105 53.153 52.037 0.018 0.000 0.635 345 A CB -0.383 18.727 19.000 0.184 0.000 0.810 345 A HN 0.375 nan 8.150 nan 0.000 0.445 346 M N -1.801 117.612 119.600 -0.312 0.000 2.561 346 M HA 0.102 4.582 4.480 0.000 0.000 0.238 346 M C 0.159 176.286 176.300 -0.289 0.000 1.131 346 M CA 0.098 55.035 55.300 -0.605 0.000 1.046 346 M CB 0.247 32.307 32.600 -0.899 0.000 1.532 346 M HN 0.239 nan 8.290 nan 0.000 0.497 347 R N 0.712 121.123 120.500 -0.148 0.000 3.422 347 R HA -0.119 4.221 4.340 0.000 0.000 0.267 347 R C -0.956 175.325 176.300 -0.032 0.000 1.074 347 R CA 0.399 56.466 56.100 -0.055 0.000 0.718 347 R CB -2.826 27.461 30.300 -0.020 0.000 1.157 347 R HN 0.385 nan 8.270 nan 0.000 0.440 348 L N 0.479 121.665 121.223 -0.063 0.000 2.416 348 L HA 0.194 4.534 4.340 0.000 0.000 0.272 348 L C 1.126 178.114 176.870 0.196 0.000 1.161 348 L CA -0.410 54.446 54.840 0.025 0.000 0.845 348 L CB 0.203 42.226 42.059 -0.061 0.000 1.119 348 L HN 0.114 nan 8.230 nan 0.000 0.464 349 F N 3.052 123.046 119.950 0.074 0.000 2.604 349 F HA 0.128 4.655 4.527 0.000 0.000 0.390 349 F C 1.256 177.107 175.800 0.085 0.000 1.053 349 F CA 1.495 59.533 58.000 0.064 0.000 1.256 349 F CB 0.336 39.357 39.000 0.035 0.000 0.996 349 F HN 0.729 nan 8.300 nan 0.000 0.564 350 G N 3.477 111.762 108.800 -0.858 0.000 2.175 350 G HA2 -0.233 3.727 3.960 0.000 0.000 0.244 350 G HA3 -0.233 3.727 3.960 0.000 0.000 0.244 350 G C 0.018 174.523 174.900 -0.659 0.000 0.982 350 G CA 0.111 44.703 45.100 -0.846 0.000 0.641 350 G HN 0.912 nan 8.290 nan 0.000 0.527 351 H N 0.000 118.944 119.070 -0.210 0.000 2.539 351 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 351 H CA 0.000 55.971 56.048 -0.128 0.000 1.023 351 H CB 0.000 29.708 29.762 -0.090 0.000 1.292 351 H HN 0.000 nan 8.280 nan 0.000 0.496