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 3g6m_1_A DATA FIRST_RESID 39 DATA SEQUENCE TGSINAVYFT NWGIYGRNFQ PADLQASKIL HVLYSFMNLR VDGTVYSGDT DATA SEQUENCE YADLEKHYSD DSWNDIGTNA YGCVKQLYKL KKANRSLKIM LSIGGWTWST DATA SEQUENCE NFPAAASTEA TRATFAKTAV EFMKDWGFDG IDVDWEYPAS ETDANNMVLL DATA SEQUENCE LQRVRQELDS YSATYANGYH FQLSIAAPAG PSHYNVLKLA QLGSVLDNIN DATA SEQUENCE LMAYDYAGSW DSVSGHQTNL YPSTSNPSST PFSTKAAVDA YIAAGVPASK DATA SEQUENCE IILGMPIYGR AFVGTDGPGK PYSTIGEGSW ESGIWDYKVL PKAGATVITD DATA SEQUENCE SAAGATYSYD SSSRTMISYD TPDMVRTKVS YAKGLGLGGS MFWEASADKT DATA SEQUENCE GSDSLIGTAL SSMGSHDSTQ NCLSYPNSKF DNIKNSLS 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 39 T HA 0.000 nan 4.350 nan 0.000 0.228 39 T C 0.000 174.706 174.700 0.009 0.000 1.109 39 T CA 0.000 62.102 62.100 0.004 0.000 1.349 39 T CB 0.000 68.871 68.868 0.005 0.000 0.612 40 G N 2.175 110.988 108.800 0.021 0.000 2.725 40 G HA2 0.056 4.423 3.960 0.679 0.000 0.220 40 G HA3 0.056 4.423 3.960 0.679 0.000 0.220 40 G C -0.572 174.350 174.900 0.037 0.000 1.357 40 G CA -0.199 44.923 45.100 0.038 0.000 0.866 40 G HN 1.066 nan 8.290 nan 0.000 0.548 41 S N -0.813 114.927 115.700 0.066 0.000 2.568 41 S HA 0.705 5.582 4.470 0.679 0.000 0.302 41 S C 0.484 175.140 174.600 0.092 0.000 1.082 41 S CA -0.572 57.671 58.200 0.071 0.000 1.009 41 S CB 1.576 64.827 63.200 0.085 0.000 1.069 41 S HN 0.668 nan 8.310 nan 0.000 0.500 42 I N 2.553 123.169 120.570 0.077 0.000 2.529 42 I HA 0.172 4.749 4.170 0.679 0.000 0.284 42 I C 0.452 176.672 176.117 0.173 0.000 1.082 42 I CA 0.156 61.519 61.300 0.105 0.000 1.406 42 I CB 0.520 38.536 38.000 0.026 0.000 1.405 42 I HN 0.575 nan 8.210 nan 0.000 0.548 43 N N 5.429 124.298 118.700 0.282 0.000 2.664 43 N HA 0.493 5.640 4.740 0.679 0.000 0.257 43 N C -1.145 174.557 175.510 0.319 0.000 1.108 43 N CA -0.348 52.897 53.050 0.326 0.000 0.822 43 N CB 1.097 39.811 38.487 0.377 0.000 1.199 43 N HN 0.674 nan 8.380 nan 0.000 0.529 44 A N 2.519 125.485 122.820 0.243 0.000 2.305 44 A HA 0.671 5.398 4.320 0.679 0.000 0.322 44 A C -0.568 177.153 177.584 0.228 0.000 1.187 44 A CA -0.386 51.769 52.037 0.197 0.000 0.825 44 A CB 1.181 20.220 19.000 0.065 0.000 1.164 44 A HN 0.324 nan 8.150 nan 0.000 0.498 45 V N 2.832 122.848 119.914 0.170 0.000 2.577 45 V HA 0.239 4.767 4.120 0.679 0.000 0.303 45 V C -1.230 174.914 176.094 0.083 0.000 1.042 45 V CA -0.501 61.916 62.300 0.196 0.000 0.872 45 V CB 1.414 33.344 31.823 0.179 0.000 0.998 45 V HN 0.812 nan 8.190 nan 0.000 0.423 46 Y N 4.304 124.667 120.300 0.105 0.000 2.465 46 Y HA 0.338 5.293 4.550 0.675 0.000 0.331 46 Y C -0.166 175.616 175.900 -0.197 0.000 1.102 46 Y CA 0.317 58.393 58.100 -0.041 0.000 1.358 46 Y CB 0.703 39.117 38.460 -0.076 0.000 1.213 46 Y HN 0.625 nan 8.280 nan 0.000 0.525 47 F N 4.364 124.208 119.950 -0.176 0.000 2.460 47 F HA 0.398 5.332 4.527 0.678 0.000 0.341 47 F C -0.154 175.355 175.800 -0.484 0.000 1.130 47 F CA -0.819 57.028 58.000 -0.254 0.000 0.962 47 F CB 0.934 39.906 39.000 -0.046 0.000 1.171 47 F HN 0.457 nan 8.300 nan 0.000 0.436 48 T N 1.999 115.870 114.554 -1.138 0.000 2.845 48 T HA 0.170 4.927 4.350 0.679 0.000 0.288 48 T C 0.886 174.920 174.700 -1.110 0.000 0.980 48 T CA -0.641 60.608 62.100 -1.419 0.000 1.071 48 T CB 1.112 68.551 68.868 -2.383 0.000 0.941 48 T HN 0.691 nan 8.240 nan 0.000 0.487 49 N N 1.857 120.157 118.700 -0.667 0.000 2.459 49 N HA -0.088 5.059 4.740 0.679 0.000 0.181 49 N C 1.295 176.767 175.510 -0.062 0.000 1.046 49 N CA 0.868 53.818 53.050 -0.167 0.000 0.904 49 N CB -0.739 37.762 38.487 0.023 0.000 0.964 49 N HN 0.974 nan 8.380 nan 0.000 0.444 50 W N -0.278 120.978 121.300 -0.074 0.000 2.800 50 W HA 0.517 5.582 4.660 0.675 0.000 0.249 50 W C 1.624 178.066 176.519 -0.129 0.000 1.294 50 W CA -0.172 57.206 57.345 0.055 0.000 1.402 50 W CB -0.704 28.819 29.460 0.106 0.000 1.126 50 W HN -0.030 nan 8.180 nan 0.000 0.652 51 G N 2.757 111.168 108.800 -0.649 0.000 2.535 51 G HA2 -0.234 4.134 3.960 0.679 0.000 0.218 51 G HA3 -0.234 4.134 3.960 0.679 0.000 0.218 51 G C 1.401 176.107 174.900 -0.324 0.000 1.122 51 G CA 1.119 45.863 45.100 -0.592 0.000 0.769 51 G HN 0.650 nan 8.290 nan 0.000 0.549 52 I N -3.485 116.882 120.570 -0.338 0.000 2.928 52 I HA 0.140 4.718 4.170 0.679 0.000 0.266 52 I C 1.868 177.811 176.117 -0.289 0.000 1.234 52 I CA 0.154 61.284 61.300 -0.283 0.000 1.483 52 I CB -0.186 37.643 38.000 -0.285 0.000 1.097 52 I HN 0.018 nan 8.210 nan 0.000 0.455 53 Y N 2.171 122.500 120.300 0.049 0.000 2.792 53 Y HA 0.366 5.323 4.550 0.678 0.000 0.228 53 Y C 2.560 178.466 175.900 0.010 0.000 0.963 53 Y CA 1.277 59.412 58.100 0.058 0.000 1.002 53 Y CB -1.239 37.270 38.460 0.081 0.000 1.061 53 Y HN -0.045 nan 8.280 nan 0.000 0.465 54 G N -0.896 107.969 108.800 0.108 0.000 2.673 54 G HA2 0.012 4.379 3.960 0.679 0.000 0.208 54 G HA3 0.012 4.379 3.960 0.679 0.000 0.208 54 G C 1.439 176.355 174.900 0.025 0.000 1.128 54 G CA -0.111 45.073 45.100 0.140 0.000 0.805 54 G HN 0.179 nan 8.290 nan 0.000 0.526 55 R N 0.035 120.336 120.500 -0.330 0.000 2.280 55 R HA 0.033 4.780 4.340 0.679 0.000 0.207 55 R C 0.882 177.186 176.300 0.007 0.000 1.043 55 R CA 0.437 56.337 56.100 -0.334 0.000 1.006 55 R CB -0.123 29.804 30.300 -0.620 0.000 0.885 55 R HN 0.263 nan 8.270 nan 0.000 0.467 56 N N 0.207 118.926 118.700 0.031 0.000 2.705 56 N HA -0.256 4.891 4.740 0.679 0.000 0.255 56 N C -1.611 173.966 175.510 0.112 0.000 1.008 56 N CA 0.566 53.661 53.050 0.075 0.000 0.742 56 N CB -1.108 37.443 38.487 0.106 0.000 0.906 56 N HN 0.217 nan 8.380 nan 0.000 0.541 57 F N 1.458 121.345 119.950 -0.104 0.000 2.434 57 F HA 0.435 5.371 4.527 0.683 0.000 0.355 57 F C -0.107 175.704 175.800 0.019 0.000 1.115 57 F CA -0.657 57.291 58.000 -0.086 0.000 1.010 57 F CB 0.819 39.692 39.000 -0.213 0.000 1.234 57 F HN 0.015 nan 8.300 nan 0.000 0.439 58 Q N 6.515 126.136 119.800 -0.298 0.000 2.205 58 Q HA 0.345 5.092 4.340 0.679 0.000 0.249 58 Q C -2.019 173.864 176.000 -0.195 0.000 0.948 58 Q CA -2.201 53.566 55.803 -0.059 0.000 0.895 58 Q CB 0.943 29.674 28.738 -0.011 0.000 1.249 58 Q HN 0.344 nan 8.270 nan 0.000 0.458 59 P HA -0.183 nan 4.420 nan 0.000 0.216 59 P C 0.846 177.895 177.300 -0.418 0.000 1.150 59 P CA 2.160 64.921 63.100 -0.565 0.000 0.843 59 P CB 0.112 31.406 31.700 -0.677 0.000 0.787 60 A N -0.311 122.275 122.820 -0.389 0.000 2.131 60 A HA -0.201 4.527 4.320 0.679 0.000 0.220 60 A C 1.626 179.048 177.584 -0.270 0.000 1.158 60 A CA 1.849 53.703 52.037 -0.306 0.000 0.665 60 A CB -1.188 17.646 19.000 -0.276 0.000 0.795 60 A HN 0.124 nan 8.150 nan 0.000 0.460 61 D N -0.482 119.686 120.400 -0.386 0.000 2.347 61 D HA 0.123 5.170 4.640 0.679 0.000 0.213 61 D C 0.547 176.740 176.300 -0.179 0.000 0.985 61 D CA 0.101 53.867 54.000 -0.389 0.000 0.879 61 D CB -0.187 40.141 40.800 -0.788 0.000 0.919 61 D HN 0.417 nan 8.370 nan 0.000 0.526 62 L N 1.198 122.348 121.223 -0.120 0.000 2.483 62 L HA 0.008 4.755 4.340 0.679 0.000 0.276 62 L C 0.964 177.839 176.870 0.010 0.000 1.213 62 L CA 0.141 55.022 54.840 0.069 0.000 0.843 62 L CB 0.413 42.483 42.059 0.018 0.000 1.107 62 L HN -0.202 nan 8.230 nan 0.000 0.487 63 Q N 2.554 122.375 119.800 0.035 0.000 2.815 63 Q HA 0.081 4.828 4.340 0.679 0.000 0.235 63 Q C 1.014 176.992 176.000 -0.037 0.000 1.354 63 Q CA -0.021 55.774 55.803 -0.013 0.000 0.953 63 Q CB 0.524 29.250 28.738 -0.020 0.000 1.613 63 Q HN 0.809 nan 8.270 nan 0.000 0.572 64 A N 1.398 124.186 122.820 -0.053 0.000 2.019 64 A HA -0.183 4.544 4.320 0.679 0.000 0.219 64 A C 2.164 179.717 177.584 -0.051 0.000 1.164 64 A CA 1.812 53.812 52.037 -0.063 0.000 0.644 64 A CB -0.127 18.815 19.000 -0.096 0.000 0.805 64 A HN 0.622 nan 8.150 nan 0.000 0.449 65 S N -1.153 114.509 115.700 -0.064 0.000 2.561 65 S HA 0.080 4.957 4.470 0.679 0.000 0.225 65 S C 1.219 175.721 174.600 -0.164 0.000 0.977 65 S CA 0.827 58.985 58.200 -0.070 0.000 0.926 65 S CB -0.084 63.081 63.200 -0.059 0.000 0.769 65 S HN 0.592 nan 8.310 nan 0.000 0.533 66 K N 0.295 120.574 120.400 -0.201 0.000 2.374 66 K HA 0.431 5.159 4.320 0.679 0.000 0.202 66 K C -0.534 175.831 176.600 -0.391 0.000 1.040 66 K CA 0.007 56.079 56.287 -0.358 0.000 1.085 66 K CB 0.572 32.965 32.500 -0.179 0.000 0.873 66 K HN 0.408 nan 8.250 nan 0.000 0.539 67 I N 2.146 122.655 120.570 -0.102 0.000 2.465 67 I HA 0.098 4.675 4.170 0.679 0.000 0.291 67 I C 0.467 176.915 176.117 0.551 0.000 1.014 67 I CA -0.678 60.747 61.300 0.208 0.000 1.093 67 I CB 1.687 39.752 38.000 0.109 0.000 1.267 67 I HN -0.114 nan 8.210 nan 0.000 0.431 68 L N 2.733 124.226 121.223 0.450 0.000 2.515 68 L HA 0.385 5.133 4.340 0.679 0.000 0.223 68 L C 0.143 176.896 176.870 -0.193 0.000 1.079 68 L CA 0.461 55.283 54.840 -0.030 0.000 0.857 68 L CB -1.167 40.649 42.059 -0.405 0.000 1.050 68 L HN 0.462 nan 8.230 nan 0.000 0.476 69 H N -0.520 118.578 119.070 0.047 0.000 2.840 69 H HA 0.689 5.654 4.556 0.682 0.000 0.340 69 H C -1.139 174.186 175.328 -0.005 0.000 1.004 69 H CA -0.690 55.364 56.048 0.009 0.000 1.288 69 H CB 2.002 31.773 29.762 0.015 0.000 1.607 69 H HN -0.169 nan 8.280 nan 0.000 0.522 70 V N 4.991 124.920 119.914 0.026 0.000 2.383 70 V HA 0.164 4.691 4.120 0.679 0.000 0.275 70 V C 0.092 176.175 176.094 -0.018 0.000 1.036 70 V CA -0.572 61.721 62.300 -0.011 0.000 0.889 70 V CB 0.804 32.565 31.823 -0.103 0.000 0.985 70 V HN 0.605 nan 8.190 nan 0.000 0.459 71 L N 6.251 127.433 121.223 -0.068 0.000 2.328 71 L HA 0.329 5.077 4.340 0.679 0.000 0.280 71 L C -0.372 176.502 176.870 0.006 0.000 1.111 71 L CA -0.358 54.397 54.840 -0.142 0.000 0.909 71 L CB -0.179 41.478 42.059 -0.668 0.000 1.277 71 L HN 0.597 nan 8.230 nan 0.000 0.433 72 Y N 2.910 123.212 120.300 0.004 0.000 2.480 72 Y HA 0.240 5.198 4.550 0.679 0.000 0.341 72 Y C 0.165 176.155 175.900 0.151 0.000 1.031 72 Y CA -0.001 58.161 58.100 0.103 0.000 1.295 72 Y CB 0.590 39.137 38.460 0.145 0.000 1.162 72 Y HN 0.465 nan 8.280 nan 0.000 0.523 73 S N 6.203 121.595 115.700 -0.514 0.000 2.526 73 S HA 0.650 5.527 4.470 0.679 0.000 0.293 73 S C -1.466 172.866 174.600 -0.448 0.000 1.092 73 S CA -0.571 57.263 58.200 -0.611 0.000 0.980 73 S CB 1.095 63.588 63.200 -1.179 0.000 1.048 73 S HN 0.464 nan 8.310 nan 0.000 0.483 74 F N 1.629 121.726 119.950 0.245 0.000 2.561 74 F HA 0.587 5.519 4.527 0.675 0.000 0.321 74 F C 0.150 176.191 175.800 0.401 0.000 1.065 74 F CA -1.157 57.041 58.000 0.331 0.000 0.934 74 F CB 1.177 40.383 39.000 0.342 0.000 1.215 74 F HN 0.235 nan 8.300 nan 0.000 0.471 75 M N 1.769 121.676 119.600 0.511 0.000 2.274 75 M HA 0.251 5.138 4.480 0.679 0.000 0.344 75 M C -0.074 176.304 176.300 0.131 0.000 1.161 75 M CA -0.383 55.030 55.300 0.188 0.000 1.126 75 M CB 0.818 33.374 32.600 -0.073 0.000 1.522 75 M HN 0.511 nan 8.290 nan 0.000 0.461 76 N N 1.904 120.328 118.700 -0.459 0.000 2.478 76 N HA 0.831 5.979 4.740 0.679 0.000 0.275 76 N C -1.419 173.608 175.510 -0.806 0.000 1.221 76 N CA -0.450 52.051 53.050 -0.915 0.000 0.979 76 N CB 1.184 38.542 38.487 -1.882 0.000 1.202 76 N HN 0.667 nan 8.380 nan 0.000 0.564 77 L N -2.147 118.720 121.223 -0.593 0.000 2.465 77 L HA 0.689 5.436 4.340 0.679 0.000 0.257 77 L C -0.559 176.282 176.870 -0.049 0.000 0.988 77 L CA -1.087 53.610 54.840 -0.238 0.000 0.827 77 L CB 1.944 43.850 42.059 -0.255 0.000 1.397 77 L HN 0.299 nan 8.230 nan 0.000 0.410 78 R N 0.834 121.382 120.500 0.080 0.000 2.549 78 R HA 0.466 5.214 4.340 0.679 0.000 0.267 78 R C 0.834 177.103 176.300 -0.052 0.000 1.045 78 R CA -0.752 55.356 56.100 0.013 0.000 1.115 78 R CB 1.668 31.969 30.300 0.003 0.000 1.121 78 R HN 0.609 nan 8.270 nan 0.000 0.543 79 V N 1.136 121.012 119.914 -0.063 0.000 2.568 79 V HA -0.242 4.286 4.120 0.679 0.000 0.253 79 V C 1.535 177.606 176.094 -0.038 0.000 1.072 79 V CA 2.227 64.487 62.300 -0.066 0.000 1.084 79 V CB -0.846 30.946 31.823 -0.052 0.000 0.676 79 V HN 0.841 nan 8.190 nan 0.000 0.469 80 D N -0.196 120.193 120.400 -0.020 0.000 2.340 80 D HA 0.197 5.244 4.640 0.679 0.000 0.220 80 D C 1.563 177.881 176.300 0.030 0.000 1.039 80 D CA 0.876 54.876 54.000 -0.001 0.000 0.866 80 D CB 0.268 41.064 40.800 -0.008 0.000 0.913 80 D HN 0.457 nan 8.370 nan 0.000 0.523 81 G N -0.592 108.237 108.800 0.048 0.000 2.194 81 G HA2 -0.248 4.119 3.960 0.679 0.000 0.236 81 G HA3 -0.248 4.119 3.960 0.679 0.000 0.236 81 G C 0.390 175.377 174.900 0.145 0.000 0.987 81 G CA 0.147 45.338 45.100 0.151 0.000 0.635 81 G HN 0.420 nan 8.290 nan 0.000 0.520 82 T N 2.126 116.723 114.554 0.071 0.000 2.784 82 T HA 0.447 5.205 4.350 0.679 0.000 0.291 82 T C 0.740 175.502 174.700 0.104 0.000 0.942 82 T CA 0.108 62.244 62.100 0.060 0.000 1.161 82 T CB 1.798 70.689 68.868 0.038 0.000 0.885 82 T HN 0.431 nan 8.240 nan 0.000 0.534 83 V N 5.727 125.650 119.914 0.015 0.000 2.649 83 V HA 0.510 5.037 4.120 0.679 0.000 0.292 83 V C -0.287 175.966 176.094 0.264 0.000 1.055 83 V CA -0.418 61.865 62.300 -0.028 0.000 1.023 83 V CB 0.097 31.770 31.823 -0.250 0.000 0.992 83 V HN 0.897 nan 8.190 nan 0.000 0.480 84 Y N 1.004 121.256 120.300 -0.079 0.000 2.624 84 Y HA 0.631 5.590 4.550 0.681 0.000 0.334 84 Y C -0.267 175.514 175.900 -0.198 0.000 1.155 84 Y CA -1.140 56.943 58.100 -0.029 0.000 1.046 84 Y CB 1.319 39.800 38.460 0.034 0.000 1.316 84 Y HN 0.455 nan 8.280 nan 0.000 0.457 85 S N 0.433 116.126 115.700 -0.010 0.000 2.533 85 S HA 0.330 5.207 4.470 0.679 0.000 0.282 85 S C 1.010 175.691 174.600 0.135 0.000 1.304 85 S CA 0.375 58.623 58.200 0.080 0.000 1.063 85 S CB 0.239 63.631 63.200 0.320 0.000 0.881 85 S HN 1.212 nan 8.310 nan 0.000 0.493 86 G N 2.374 111.249 108.800 0.126 0.000 3.042 86 G HA2 0.180 4.547 3.960 0.679 0.000 0.212 86 G HA3 0.180 4.547 3.960 0.679 0.000 0.212 86 G C -0.111 174.996 174.900 0.345 0.000 1.166 86 G CA -0.063 45.145 45.100 0.181 0.000 0.767 86 G HN 0.722 nan 8.290 nan 0.000 0.546 87 D N -0.334 120.276 120.400 0.350 0.000 2.491 87 D HA 0.023 5.070 4.640 0.679 0.000 0.232 87 D C 1.546 178.054 176.300 0.346 0.000 1.334 87 D CA 0.164 54.386 54.000 0.370 0.000 0.909 87 D CB 0.053 41.119 40.800 0.442 0.000 1.513 87 D HN 0.046 nan 8.370 nan 0.000 0.514 88 T N -0.308 114.436 114.554 0.316 0.000 2.915 88 T HA -0.183 4.575 4.350 0.679 0.000 0.269 88 T C 1.814 176.666 174.700 0.254 0.000 1.071 88 T CA 0.831 63.098 62.100 0.279 0.000 1.132 88 T CB -0.383 68.651 68.868 0.276 0.000 0.878 88 T HN 0.382 nan 8.240 nan 0.000 0.479 89 Y N 2.468 122.889 120.300 0.202 0.000 2.114 89 Y HA 0.100 5.057 4.550 0.679 0.000 0.284 89 Y C 2.781 178.785 175.900 0.175 0.000 1.143 89 Y CA 1.186 59.402 58.100 0.193 0.000 1.135 89 Y CB -0.933 37.661 38.460 0.223 0.000 0.980 89 Y HN 0.275 nan 8.280 nan 0.000 0.499 90 A N 0.043 123.012 122.820 0.248 0.000 1.898 90 A HA -0.164 4.564 4.320 0.679 0.000 0.216 90 A C 1.904 179.524 177.584 0.059 0.000 1.181 90 A CA 1.977 54.081 52.037 0.112 0.000 0.620 90 A CB -0.824 18.323 19.000 0.245 0.000 0.819 90 A HN 0.548 nan 8.150 nan 0.000 0.442 91 D N -0.588 119.869 120.400 0.096 0.000 2.117 91 D HA -0.021 5.026 4.640 0.679 0.000 0.198 91 D C 1.653 177.722 176.300 -0.384 0.000 0.982 91 D CA 1.272 55.220 54.000 -0.086 0.000 0.828 91 D CB -0.023 40.746 40.800 -0.051 0.000 0.967 91 D HN 0.454 nan 8.370 nan 0.000 0.464 92 L N -0.784 120.286 121.223 -0.255 0.000 3.017 92 L HA 0.221 4.969 4.340 0.679 0.000 0.265 92 L C 1.445 178.233 176.870 -0.137 0.000 1.128 92 L CA 0.122 54.765 54.840 -0.328 0.000 0.984 92 L CB 0.801 42.701 42.059 -0.264 0.000 1.464 92 L HN -0.189 nan 8.230 nan 0.000 0.556 93 E N 0.040 120.198 120.200 -0.070 0.000 2.434 93 E HA 0.047 4.804 4.350 0.679 0.000 0.207 93 E C 0.494 177.068 176.600 -0.042 0.000 0.929 93 E CA -0.205 56.234 56.400 0.064 0.000 1.001 93 E CB 0.791 30.614 29.700 0.205 0.000 1.016 93 E HN 0.076 nan 8.360 nan 0.000 0.502 94 K N 1.856 121.955 120.400 -0.501 0.000 2.472 94 K HA -0.021 4.706 4.320 0.679 0.000 0.280 94 K C -1.014 175.434 176.600 -0.254 0.000 1.028 94 K CA 0.187 56.080 56.287 -0.657 0.000 1.045 94 K CB 0.253 32.181 32.500 -0.953 0.000 0.902 94 K HN -0.030 nan 8.250 nan 0.000 0.478 95 H N 3.234 122.085 119.070 -0.366 0.000 2.594 95 H HA 0.167 5.131 4.556 0.679 0.000 0.304 95 H C -0.800 174.308 175.328 -0.366 0.000 1.068 95 H CA -0.142 55.639 56.048 -0.443 0.000 1.308 95 H CB 0.244 29.473 29.762 -0.890 0.000 1.409 95 H HN 0.432 nan 8.280 nan 0.000 0.460 96 Y N 0.273 120.457 120.300 -0.193 0.000 2.289 96 Y HA -0.019 4.938 4.550 0.679 0.000 0.332 96 Y C 2.035 177.857 175.900 -0.130 0.000 1.324 96 Y CA 0.238 58.258 58.100 -0.133 0.000 1.478 96 Y CB 0.769 39.143 38.460 -0.143 0.000 1.378 96 Y HN 0.698 nan 8.280 nan 0.000 0.558 97 S N -0.785 114.958 115.700 0.071 0.000 2.419 97 S HA -0.220 4.658 4.470 0.679 0.000 0.235 97 S C 1.112 175.702 174.600 -0.017 0.000 1.019 97 S CA 1.583 59.791 58.200 0.013 0.000 0.982 97 S CB -0.503 62.713 63.200 0.026 0.000 0.789 97 S HN 0.843 nan 8.310 nan 0.000 0.490 98 D N 1.166 121.557 120.400 -0.015 0.000 2.317 98 D HA -0.020 5.028 4.640 0.679 0.000 0.211 98 D C -0.404 175.851 176.300 -0.076 0.000 0.966 98 D CA 0.274 54.248 54.000 -0.043 0.000 0.876 98 D CB -0.465 40.305 40.800 -0.051 0.000 0.927 98 D HN 0.300 nan 8.370 nan 0.000 0.519 99 D N 1.076 121.399 120.400 -0.129 0.000 2.256 99 D HA 0.151 5.198 4.640 0.679 0.000 0.250 99 D C -0.293 175.830 176.300 -0.296 0.000 1.093 99 D CA -0.099 53.764 54.000 -0.228 0.000 0.882 99 D CB 1.897 42.404 40.800 -0.489 0.000 1.185 99 D HN -0.055 nan 8.370 nan 0.000 0.437 100 S N 1.453 117.033 115.700 -0.200 0.000 2.616 100 S HA 0.215 5.093 4.470 0.679 0.000 0.277 100 S C 0.334 174.820 174.600 -0.191 0.000 1.234 100 S CA -0.705 57.400 58.200 -0.159 0.000 1.028 100 S CB 0.585 63.786 63.200 0.002 0.000 0.988 100 S HN 0.527 nan 8.310 nan 0.000 0.522 101 W N 2.329 123.646 121.300 0.027 0.000 3.139 101 W HA 0.276 5.343 4.660 0.679 0.000 0.260 101 W C 0.856 177.383 176.519 0.013 0.000 1.312 101 W CA -0.386 56.930 57.345 -0.049 0.000 1.606 101 W CB 0.024 29.414 29.460 -0.116 0.000 1.118 101 W HN 0.668 nan 8.180 nan 0.000 0.675 102 N N -0.133 118.705 118.700 0.230 0.000 2.365 102 N HA 0.021 5.168 4.740 0.679 0.000 0.257 102 N C -0.944 174.649 175.510 0.139 0.000 1.287 102 N CA -0.304 52.848 53.050 0.170 0.000 0.882 102 N CB 0.287 38.856 38.487 0.136 0.000 1.250 102 N HN -0.195 nan 8.380 nan 0.000 0.507 103 D N 1.311 121.812 120.400 0.167 0.000 2.423 103 D HA 0.026 5.073 4.640 0.679 0.000 0.238 103 D C 0.179 176.554 176.300 0.125 0.000 1.142 103 D CA 0.109 54.196 54.000 0.146 0.000 0.884 103 D CB 1.301 42.219 40.800 0.196 0.000 1.199 103 D HN 0.222 nan 8.370 nan 0.000 0.438 104 I N 0.858 121.479 120.570 0.086 0.000 2.416 104 I HA 0.377 4.955 4.170 0.679 0.000 0.288 104 I C 0.856 177.013 176.117 0.067 0.000 1.051 104 I CA 0.645 61.986 61.300 0.069 0.000 1.375 104 I CB -0.273 37.755 38.000 0.047 0.000 1.407 104 I HN 0.582 nan 8.210 nan 0.000 0.516 105 G N 4.673 113.514 108.800 0.069 0.000 2.587 105 G HA2 -0.187 4.180 3.960 0.679 0.000 0.212 105 G HA3 -0.187 4.180 3.960 0.679 0.000 0.212 105 G C -0.380 174.576 174.900 0.094 0.000 1.327 105 G CA -0.306 44.831 45.100 0.062 0.000 0.898 105 G HN 0.703 nan 8.290 nan 0.000 0.551 106 T N 2.547 117.152 114.554 0.084 0.000 2.767 106 T HA 0.625 5.382 4.350 0.679 0.000 0.288 106 T C 0.087 174.919 174.700 0.220 0.000 0.963 106 T CA -0.459 61.727 62.100 0.143 0.000 1.019 106 T CB 0.806 69.708 68.868 0.057 0.000 0.923 106 T HN 0.634 nan 8.240 nan 0.000 0.468 107 N N 1.060 119.916 118.700 0.260 0.000 2.262 107 N HA 0.603 5.751 4.740 0.679 0.000 0.295 107 N C -0.985 174.272 175.510 -0.422 0.000 1.161 107 N CA -0.679 52.362 53.050 -0.016 0.000 0.767 107 N CB 2.327 40.684 38.487 -0.218 0.000 1.499 107 N HN 0.661 nan 8.380 nan 0.000 0.476 108 A N 1.241 123.491 122.820 -0.950 0.000 2.309 108 A HA 0.669 5.396 4.320 0.679 0.000 0.298 108 A C -1.056 175.775 177.584 -1.255 0.000 1.165 108 A CA -0.062 51.186 52.037 -1.316 0.000 0.821 108 A CB 0.245 18.363 19.000 -1.471 0.000 1.102 108 A HN 0.665 nan 8.150 nan 0.000 0.500 109 Y N 1.355 121.332 120.300 -0.538 0.000 3.338 109 Y HA 0.667 5.624 4.550 0.679 0.000 0.293 109 Y C 1.529 177.185 175.900 -0.407 0.000 1.809 109 Y CA -0.040 57.780 58.100 -0.467 0.000 0.882 109 Y CB -0.255 37.863 38.460 -0.570 0.000 1.367 109 Y HN 1.297 nan 8.280 nan 0.000 0.672 110 G N 0.176 108.925 108.800 -0.084 0.000 2.578 110 G HA2 -0.299 4.068 3.960 0.679 0.000 0.275 110 G HA3 -0.299 4.068 3.960 0.679 0.000 0.275 110 G C 0.876 175.709 174.900 -0.111 0.000 1.271 110 G CA 0.041 45.086 45.100 -0.091 0.000 0.941 110 G HN 0.825 nan 8.290 nan 0.000 0.564 111 C N -0.642 118.573 119.300 -0.142 0.000 2.432 111 C HA 0.107 4.975 4.460 0.679 0.000 0.280 111 C C 3.115 177.852 174.990 -0.422 0.000 1.353 111 C CA 1.102 59.977 59.018 -0.238 0.000 1.766 111 C CB -1.365 26.354 27.740 -0.034 0.000 1.924 111 C HN 0.548 nan 8.230 nan 0.000 0.509 112 V N 1.333 120.945 119.914 -0.505 0.000 2.255 112 V HA -0.270 4.257 4.120 0.679 0.000 0.247 112 V C 2.579 178.459 176.094 -0.357 0.000 1.051 112 V CA 2.273 64.266 62.300 -0.512 0.000 1.018 112 V CB -0.641 30.625 31.823 -0.928 0.000 0.641 112 V HN 0.579 nan 8.190 nan 0.000 0.445 113 K N -0.685 119.464 120.400 -0.419 0.000 2.057 113 K HA -0.224 4.504 4.320 0.679 0.000 0.207 113 K C 2.292 178.730 176.600 -0.271 0.000 1.049 113 K CA 1.399 57.480 56.287 -0.345 0.000 0.931 113 K CB -0.108 32.150 32.500 -0.402 0.000 0.714 113 K HN 0.376 nan 8.250 nan 0.000 0.440 114 Q N 0.650 120.233 119.800 -0.360 0.000 2.084 114 Q HA -0.143 4.604 4.340 0.679 0.000 0.202 114 Q C 2.240 178.028 176.000 -0.354 0.000 0.978 114 Q CA 1.300 56.849 55.803 -0.423 0.000 0.844 114 Q CB -0.216 28.149 28.738 -0.621 0.000 0.898 114 Q HN 0.395 nan 8.270 nan 0.000 0.426 115 L N -1.075 119.938 121.223 -0.351 0.000 2.109 115 L HA -0.154 4.593 4.340 0.679 0.000 0.207 115 L C 2.333 179.065 176.870 -0.230 0.000 1.086 115 L CA 0.895 55.527 54.840 -0.346 0.000 0.760 115 L CB -0.506 41.291 42.059 -0.437 0.000 0.910 115 L HN 0.139 nan 8.230 nan 0.000 0.437 116 Y N 0.993 121.152 120.300 -0.236 0.000 2.165 116 Y HA -0.335 4.623 4.550 0.679 0.000 0.286 116 Y C 2.728 178.531 175.900 -0.161 0.000 1.155 116 Y CA 1.829 59.828 58.100 -0.169 0.000 1.164 116 Y CB -0.016 38.346 38.460 -0.164 0.000 0.978 116 Y HN 0.018 nan 8.280 nan 0.000 0.513 117 K N 0.071 120.448 120.400 -0.039 0.000 2.044 117 K HA -0.225 4.502 4.320 0.679 0.000 0.210 117 K C 1.941 178.445 176.600 -0.160 0.000 1.049 117 K CA 2.027 58.258 56.287 -0.092 0.000 0.927 117 K CB -0.408 32.009 32.500 -0.139 0.000 0.713 117 K HN 0.385 nan 8.250 nan 0.000 0.443 118 L N 0.606 121.706 121.223 -0.204 0.000 2.083 118 L HA -0.193 4.554 4.340 0.679 0.000 0.209 118 L C 2.392 179.136 176.870 -0.210 0.000 1.083 118 L CA 1.334 56.053 54.840 -0.203 0.000 0.752 118 L CB -0.355 41.569 42.059 -0.226 0.000 0.899 118 L HN 0.164 nan 8.230 nan 0.000 0.433 119 K N 0.379 120.610 120.400 -0.282 0.000 2.063 119 K HA -0.199 4.529 4.320 0.679 0.000 0.208 119 K C 2.145 178.578 176.600 -0.278 0.000 1.048 119 K CA 1.424 57.521 56.287 -0.317 0.000 0.928 119 K CB -0.083 32.122 32.500 -0.492 0.000 0.713 119 K HN 0.262 nan 8.250 nan 0.000 0.442 120 K N 0.208 120.436 120.400 -0.286 0.000 2.097 120 K HA -0.108 4.619 4.320 0.679 0.000 0.206 120 K C 2.009 178.540 176.600 -0.114 0.000 1.049 120 K CA 1.363 57.545 56.287 -0.174 0.000 0.933 120 K CB -0.052 32.386 32.500 -0.103 0.000 0.717 120 K HN 0.124 nan 8.250 nan 0.000 0.442 121 A N 0.850 123.602 122.820 -0.114 0.000 2.178 121 A HA 0.022 4.749 4.320 0.679 0.000 0.211 121 A C 0.220 177.759 177.584 -0.076 0.000 1.157 121 A CA 0.380 52.366 52.037 -0.085 0.000 0.780 121 A CB 0.167 19.114 19.000 -0.087 0.000 0.828 121 A HN 0.194 nan 8.150 nan 0.000 0.476 122 N N 0.154 118.800 118.700 -0.089 0.000 2.640 122 N HA 0.162 5.309 4.740 0.679 0.000 0.262 122 N C -0.265 175.204 175.510 -0.070 0.000 1.174 122 N CA -0.484 52.527 53.050 -0.065 0.000 0.791 122 N CB 1.109 39.556 38.487 -0.065 0.000 1.279 122 N HN 0.088 nan 8.380 nan 0.000 0.535 123 R N -0.011 120.457 120.500 -0.053 0.000 2.237 123 R HA 0.047 4.795 4.340 0.679 0.000 0.219 123 R C 1.054 177.325 176.300 -0.049 0.000 1.080 123 R CA 0.547 56.614 56.100 -0.055 0.000 0.995 123 R CB -0.358 29.919 30.300 -0.038 0.000 0.875 123 R HN 0.259 nan 8.270 nan 0.000 0.462 124 S N 0.742 116.422 115.700 -0.034 0.000 2.593 124 S HA 0.084 4.961 4.470 0.679 0.000 0.217 124 S C 0.468 175.003 174.600 -0.108 0.000 0.966 124 S CA -0.330 57.831 58.200 -0.065 0.000 0.914 124 S CB -0.002 63.178 63.200 -0.033 0.000 0.776 124 S HN 0.061 nan 8.310 nan 0.000 0.523 125 L N 2.872 124.041 121.223 -0.089 0.000 2.268 125 L HA 0.413 5.160 4.340 0.679 0.000 0.289 125 L C -0.611 176.153 176.870 -0.176 0.000 1.064 125 L CA -0.122 54.649 54.840 -0.116 0.000 0.824 125 L CB 0.196 42.193 42.059 -0.103 0.000 1.202 125 L HN -0.225 nan 8.230 nan 0.000 0.433 126 K N 5.198 125.447 120.400 -0.252 0.000 2.156 126 K HA 0.554 5.281 4.320 0.679 0.000 0.271 126 K C -0.785 175.698 176.600 -0.196 0.000 0.995 126 K CA -0.279 55.876 56.287 -0.220 0.000 0.890 126 K CB 1.203 33.502 32.500 -0.334 0.000 1.073 126 K HN 0.407 nan 8.250 nan 0.000 0.454 127 I N 4.061 124.509 120.570 -0.203 0.000 2.339 127 I HA 0.323 4.900 4.170 0.679 0.000 0.290 127 I C -0.444 175.532 176.117 -0.236 0.000 0.994 127 I CA -0.654 60.407 61.300 -0.399 0.000 1.191 127 I CB 1.022 38.469 38.000 -0.922 0.000 1.343 127 I HN 0.428 nan 8.210 nan 0.000 0.458 128 M N 6.574 126.124 119.600 -0.084 0.000 2.336 128 M HA 0.348 5.235 4.480 0.679 0.000 0.342 128 M C -0.503 175.965 176.300 0.279 0.000 1.128 128 M CA -1.005 54.385 55.300 0.150 0.000 1.016 128 M CB 1.953 34.661 32.600 0.180 0.000 1.665 128 M HN 0.325 nan 8.290 nan 0.000 0.445 129 L N 3.102 124.593 121.223 0.446 0.000 2.312 129 L HA 0.270 5.017 4.340 0.679 0.000 0.287 129 L C -0.206 176.899 176.870 0.392 0.000 1.091 129 L CA 0.483 55.636 54.840 0.523 0.000 0.846 129 L CB 0.325 42.621 42.059 0.395 0.000 1.219 129 L HN 0.642 nan 8.230 nan 0.000 0.439 130 S N 6.274 122.223 115.700 0.417 0.000 2.489 130 S HA 0.565 5.443 4.470 0.679 0.000 0.277 130 S C -0.107 174.853 174.600 0.599 0.000 1.230 130 S CA -0.293 58.201 58.200 0.490 0.000 1.053 130 S CB 0.378 63.883 63.200 0.507 0.000 0.955 130 S HN 0.477 nan 8.310 nan 0.000 0.488 131 I N 2.807 123.730 120.570 0.588 0.000 2.406 131 I HA 0.622 5.200 4.170 0.679 0.000 0.290 131 I C 0.895 177.346 176.117 0.557 0.000 0.999 131 I CA -0.245 61.366 61.300 0.518 0.000 1.124 131 I CB 1.423 39.688 38.000 0.442 0.000 1.289 131 I HN 0.862 nan 8.210 nan 0.000 0.441 132 G N 4.369 113.393 108.800 0.374 0.000 3.035 132 G HA2 0.236 4.604 3.960 0.679 0.000 0.242 132 G HA3 0.236 4.604 3.960 0.679 0.000 0.242 132 G C 0.237 174.963 174.900 -0.290 0.000 1.524 132 G CA 0.036 45.274 45.100 0.230 0.000 1.038 132 G HN 1.710 nan 8.290 nan 0.000 0.561 133 G N -2.194 106.384 108.800 -0.369 0.000 2.631 133 G HA2 0.055 4.423 3.960 0.679 0.000 0.504 133 G HA3 0.055 4.423 3.960 0.679 0.000 0.504 133 G C 0.744 175.430 174.900 -0.357 0.000 1.306 133 G CA 0.516 45.126 45.100 -0.818 0.000 0.897 133 G HN 1.873 nan 8.290 nan 0.000 0.520 134 W N -0.165 120.842 121.300 -0.488 0.000 2.321 134 W HA -0.164 4.908 4.660 0.686 0.000 0.306 134 W C 2.194 178.547 176.519 -0.278 0.000 1.217 134 W CA 2.612 59.740 57.345 -0.361 0.000 1.257 134 W CB -0.434 28.819 29.460 -0.345 0.000 1.145 134 W HN 0.590 nan 8.180 nan 0.000 0.509 135 T N -1.018 113.390 114.554 -0.242 0.000 2.978 135 T HA -0.105 4.652 4.350 0.679 0.000 0.262 135 T C 0.368 175.033 174.700 -0.058 0.000 1.063 135 T CA 0.858 62.806 62.100 -0.252 0.000 1.140 135 T CB -0.314 68.318 68.868 -0.394 0.000 0.886 135 T HN 0.050 nan 8.240 nan 0.000 0.470 136 W N 1.501 122.668 121.300 -0.223 0.000 2.616 136 W HA 0.555 5.624 4.660 0.682 0.000 0.419 136 W C 0.969 177.360 176.519 -0.213 0.000 0.835 136 W CA -1.328 55.892 57.345 -0.208 0.000 2.483 136 W CB -0.721 28.617 29.460 -0.203 0.000 1.289 136 W HN 0.086 nan 8.180 nan 0.000 0.755 137 S N -0.722 114.992 115.700 0.023 0.000 2.556 137 S HA -0.086 4.792 4.470 0.679 0.000 0.216 137 S C 2.038 176.629 174.600 -0.014 0.000 0.970 137 S CA 0.974 59.229 58.200 0.091 0.000 0.912 137 S CB 0.242 63.501 63.200 0.099 0.000 0.790 137 S HN 0.348 nan 8.310 nan 0.000 0.504 138 T N 0.971 115.486 114.554 -0.064 0.000 2.788 138 T HA -0.082 4.676 4.350 0.679 0.000 0.268 138 T C 1.166 175.805 174.700 -0.102 0.000 1.044 138 T CA 1.365 63.426 62.100 -0.065 0.000 1.139 138 T CB -0.547 68.288 68.868 -0.055 0.000 0.867 138 T HN 0.431 nan 8.240 nan 0.000 0.454 139 N N -0.288 118.300 118.700 -0.187 0.000 2.398 139 N HA 0.294 5.441 4.740 0.679 0.000 0.188 139 N C 1.024 176.331 175.510 -0.337 0.000 1.122 139 N CA -0.108 52.807 53.050 -0.224 0.000 0.866 139 N CB -0.190 38.163 38.487 -0.223 0.000 0.970 139 N HN 0.314 nan 8.380 nan 0.000 0.462 140 F N 1.737 121.381 119.950 -0.510 0.000 2.102 140 F HA -0.088 4.847 4.527 0.681 0.000 0.298 140 F C -0.520 174.677 175.800 -1.005 0.000 1.105 140 F CA 1.018 58.405 58.000 -1.022 0.000 1.239 140 F CB -0.885 36.920 39.000 -1.992 0.000 0.991 140 F HN 0.044 nan 8.300 nan 0.000 0.474 141 P HA -0.267 nan 4.420 nan 0.000 0.215 141 P C 1.360 178.638 177.300 -0.037 0.000 1.163 141 P CA 2.454 65.557 63.100 0.005 0.000 0.894 141 P CB -0.233 31.564 31.700 0.161 0.000 0.791 142 A N -0.237 122.543 122.820 -0.068 0.000 1.873 142 A HA -0.092 4.635 4.320 0.679 0.000 0.215 142 A C 2.345 179.888 177.584 -0.067 0.000 1.186 142 A CA 2.122 54.130 52.037 -0.048 0.000 0.616 142 A CB -1.662 17.309 19.000 -0.047 0.000 0.823 142 A HN 0.188 nan 8.150 nan 0.000 0.442 143 A N -0.425 122.317 122.820 -0.131 0.000 2.024 143 A HA 0.169 4.896 4.320 0.679 0.000 0.220 143 A C 2.200 179.730 177.584 -0.092 0.000 1.164 143 A CA 1.944 53.919 52.037 -0.103 0.000 0.643 143 A CB -0.660 18.246 19.000 -0.157 0.000 0.806 143 A HN 1.123 nan 8.150 nan 0.000 0.451 144 A N -0.196 122.551 122.820 -0.122 0.000 2.275 144 A HA 0.266 4.993 4.320 0.679 0.000 0.212 144 A C 2.115 179.722 177.584 0.038 0.000 1.201 144 A CA 1.127 53.141 52.037 -0.038 0.000 0.843 144 A CB -0.520 18.495 19.000 0.026 0.000 0.873 144 A HN 0.807 nan 8.150 nan 0.000 0.492 145 S N -0.268 115.447 115.700 0.026 0.000 2.414 145 S HA 0.018 4.895 4.470 0.679 0.000 0.227 145 S C 1.076 175.702 174.600 0.042 0.000 1.022 145 S CA 1.095 59.323 58.200 0.046 0.000 0.958 145 S CB -0.614 62.608 63.200 0.036 0.000 0.797 145 S HN 0.780 nan 8.310 nan 0.000 0.493 146 T N -1.230 113.345 114.554 0.035 0.000 2.907 146 T HA 0.467 5.224 4.350 0.679 0.000 0.290 146 T C 0.716 175.440 174.700 0.041 0.000 1.066 146 T CA -0.283 61.838 62.100 0.036 0.000 1.012 146 T CB 1.824 70.709 68.868 0.028 0.000 1.184 146 T HN 0.125 nan 8.240 nan 0.000 0.522 147 E N 0.900 121.124 120.200 0.040 0.000 2.160 147 E HA -0.170 4.587 4.350 0.679 0.000 0.195 147 E C 1.866 178.494 176.600 0.047 0.000 0.991 147 E CA 1.760 58.186 56.400 0.044 0.000 0.810 147 E CB -0.687 29.037 29.700 0.039 0.000 0.742 147 E HN 0.751 nan 8.360 nan 0.000 0.466 148 A N 1.302 124.146 122.820 0.040 0.000 1.898 148 A HA -0.105 4.623 4.320 0.679 0.000 0.214 148 A C 2.506 180.119 177.584 0.048 0.000 1.183 148 A CA 2.249 54.309 52.037 0.039 0.000 0.622 148 A CB -1.027 17.989 19.000 0.027 0.000 0.824 148 A HN 0.549 nan 8.150 nan 0.000 0.444 149 T N -1.906 112.676 114.554 0.047 0.000 2.857 149 T HA -0.110 4.647 4.350 0.679 0.000 0.266 149 T C 1.955 176.714 174.700 0.098 0.000 1.048 149 T CA 1.150 63.285 62.100 0.058 0.000 1.139 149 T CB -0.375 68.513 68.868 0.034 0.000 0.874 149 T HN 0.487 nan 8.240 nan 0.000 0.455 150 R N 1.373 121.923 120.500 0.084 0.000 2.081 150 R HA 0.127 4.875 4.340 0.679 0.000 0.235 150 R C 3.016 179.411 176.300 0.157 0.000 1.131 150 R CA 1.306 57.472 56.100 0.110 0.000 0.960 150 R CB -0.764 29.582 30.300 0.077 0.000 0.856 150 R HN 0.536 nan 8.270 nan 0.000 0.436 151 A N 0.631 123.518 122.820 0.112 0.000 1.877 151 A HA -0.163 4.565 4.320 0.679 0.000 0.216 151 A C 2.208 179.854 177.584 0.103 0.000 1.186 151 A CA 1.983 54.081 52.037 0.101 0.000 0.620 151 A CB -0.898 18.144 19.000 0.069 0.000 0.822 151 A HN 0.275 nan 8.150 nan 0.000 0.443 152 T N -0.864 113.748 114.554 0.096 0.000 2.684 152 T HA -0.169 4.588 4.350 0.679 0.000 0.267 152 T C 1.615 176.377 174.700 0.104 0.000 1.036 152 T CA 1.657 63.802 62.100 0.076 0.000 1.148 152 T CB -0.434 68.470 68.868 0.059 0.000 0.863 152 T HN 0.476 nan 8.240 nan 0.000 0.436 153 F N 2.004 121.968 119.950 0.024 0.000 2.095 153 F HA -0.065 4.869 4.527 0.678 0.000 0.298 153 F C 2.505 178.336 175.800 0.053 0.000 1.104 153 F CA 1.161 59.185 58.000 0.039 0.000 1.232 153 F CB -0.617 38.414 39.000 0.053 0.000 0.987 153 F HN 0.152 nan 8.300 nan 0.000 0.475 154 A N -0.030 122.981 122.820 0.318 0.000 1.896 154 A HA -0.311 4.416 4.320 0.679 0.000 0.220 154 A C 2.236 179.838 177.584 0.031 0.000 1.206 154 A CA 2.517 54.669 52.037 0.193 0.000 0.647 154 A CB -0.772 18.328 19.000 0.168 0.000 0.828 154 A HN 0.512 nan 8.150 nan 0.000 0.455 155 K N -1.899 118.500 120.400 -0.001 0.000 2.168 155 K HA -0.022 4.705 4.320 0.679 0.000 0.201 155 K C 2.338 178.867 176.600 -0.119 0.000 1.049 155 K CA 1.190 57.459 56.287 -0.031 0.000 0.974 155 K CB -0.057 32.433 32.500 -0.016 0.000 0.792 155 K HN 0.695 nan 8.250 nan 0.000 0.463 156 T N -0.812 113.661 114.554 -0.135 0.000 2.821 156 T HA -0.013 4.745 4.350 0.679 0.000 0.267 156 T C 2.057 176.638 174.700 -0.199 0.000 1.046 156 T CA 0.975 62.953 62.100 -0.204 0.000 1.139 156 T CB -0.171 68.622 68.868 -0.124 0.000 0.871 156 T HN 0.102 nan 8.240 nan 0.000 0.454 157 A N 1.286 123.978 122.820 -0.213 0.000 1.873 157 A HA 0.092 4.819 4.320 0.679 0.000 0.215 157 A C 2.625 180.118 177.584 -0.151 0.000 1.186 157 A CA 1.582 53.508 52.037 -0.185 0.000 0.616 157 A CB -1.096 17.713 19.000 -0.318 0.000 0.823 157 A HN 0.405 nan 8.150 nan 0.000 0.442 158 V N 0.133 119.945 119.914 -0.171 0.000 2.515 158 V HA -0.245 4.283 4.120 0.679 0.000 0.250 158 V C 2.456 178.327 176.094 -0.372 0.000 1.058 158 V CA 2.159 64.310 62.300 -0.248 0.000 1.064 158 V CB -0.723 30.985 31.823 -0.193 0.000 0.675 158 V HN 0.741 nan 8.190 nan 0.000 0.461 159 E N -0.103 119.881 120.200 -0.360 0.000 2.058 159 E HA -0.239 4.518 4.350 0.679 0.000 0.194 159 E C 2.120 178.384 176.600 -0.560 0.000 0.997 159 E CA 1.701 57.827 56.400 -0.457 0.000 0.801 159 E CB -0.158 29.247 29.700 -0.492 0.000 0.746 159 E HN 0.558 nan 8.360 nan 0.000 0.450 160 F N 0.626 120.261 119.950 -0.525 0.000 2.102 160 F HA -0.208 4.727 4.527 0.680 0.000 0.298 160 F C 2.580 177.891 175.800 -0.815 0.000 1.105 160 F CA 1.528 58.991 58.000 -0.895 0.000 1.239 160 F CB -0.584 37.754 39.000 -1.103 0.000 0.991 160 F HN 0.120 nan 8.300 nan 0.000 0.474 161 M N 0.833 120.217 119.600 -0.360 0.000 2.082 161 M HA -0.290 4.598 4.480 0.679 0.000 0.258 161 M C 2.120 178.255 176.300 -0.275 0.000 1.069 161 M CA 2.263 57.407 55.300 -0.259 0.000 1.102 161 M CB -0.240 32.250 32.600 -0.184 0.000 1.336 161 M HN 0.149 nan 8.290 nan 0.000 0.404 162 K N -1.123 119.039 120.400 -0.397 0.000 2.296 162 K HA -0.032 4.696 4.320 0.679 0.000 0.200 162 K C 1.143 177.673 176.600 -0.116 0.000 1.048 162 K CA 1.535 57.642 56.287 -0.300 0.000 0.966 162 K CB -0.326 31.718 32.500 -0.761 0.000 0.754 162 K HN 0.292 nan 8.250 nan 0.000 0.466 163 D N -0.068 120.238 120.400 -0.156 0.000 2.183 163 D HA -0.046 5.002 4.640 0.679 0.000 0.205 163 D C 0.913 177.366 176.300 0.255 0.000 0.962 163 D CA 0.805 54.829 54.000 0.040 0.000 0.849 163 D CB -0.098 40.731 40.800 0.049 0.000 0.978 163 D HN 0.313 nan 8.370 nan 0.000 0.488 164 W N 0.618 121.762 121.300 -0.259 0.000 3.003 164 W HA 0.315 5.382 4.660 0.678 0.000 0.257 164 W C 1.243 177.493 176.519 -0.448 0.000 1.308 164 W CA 0.558 57.632 57.345 -0.452 0.000 1.529 164 W CB -0.433 28.484 29.460 -0.905 0.000 1.115 164 W HN 0.045 nan 8.180 nan 0.000 0.659 165 G N 0.025 108.580 108.800 -0.409 0.000 2.212 165 G HA2 -0.273 4.094 3.960 0.679 0.000 0.255 165 G HA3 -0.273 4.094 3.960 0.679 0.000 0.255 165 G C -0.238 174.598 174.900 -0.106 0.000 1.062 165 G CA -0.501 44.015 45.100 -0.973 0.000 0.815 165 G HN -0.032 nan 8.290 nan 0.000 0.497 166 F N -0.083 119.764 119.950 -0.172 0.000 2.411 166 F HA 0.494 5.429 4.527 0.680 0.000 0.324 166 F C 1.311 177.288 175.800 0.296 0.000 1.086 166 F CA -1.496 56.551 58.000 0.079 0.000 1.028 166 F CB 0.868 39.931 39.000 0.105 0.000 1.284 166 F HN 0.045 nan 8.300 nan 0.000 0.501 167 D N -0.178 120.501 120.400 0.466 0.000 2.379 167 D HA 0.286 5.333 4.640 0.679 0.000 0.208 167 D C 0.809 177.483 176.300 0.623 0.000 1.065 167 D CA 0.513 54.860 54.000 0.579 0.000 0.848 167 D CB 1.236 42.232 40.800 0.327 0.000 0.949 167 D HN 0.622 nan 8.370 nan 0.000 0.509 168 G N 0.363 109.428 108.800 0.442 0.000 2.341 168 G HA2 0.457 4.824 3.960 0.679 0.000 0.299 168 G HA3 0.457 4.824 3.960 0.679 0.000 0.299 168 G C -1.897 173.177 174.900 0.289 0.000 1.274 168 G CA -0.785 44.529 45.100 0.356 0.000 0.853 168 G HN 0.008 nan 8.290 nan 0.000 0.493 169 I N 0.443 121.165 120.570 0.255 0.000 2.582 169 I HA 0.435 5.012 4.170 0.679 0.000 0.292 169 I C -1.570 174.708 176.117 0.267 0.000 1.066 169 I CA -0.589 60.864 61.300 0.255 0.000 1.053 169 I CB 2.506 40.642 38.000 0.227 0.000 1.241 169 I HN 0.523 nan 8.210 nan 0.000 0.421 170 D N 5.284 125.863 120.400 0.298 0.000 2.481 170 D HA 0.461 5.509 4.640 0.679 0.000 0.246 170 D C -1.315 175.212 176.300 0.377 0.000 1.109 170 D CA -0.293 53.887 54.000 0.300 0.000 0.845 170 D CB 1.836 42.798 40.800 0.270 0.000 1.160 170 D HN 0.108 nan 8.370 nan 0.000 0.534 171 V N 4.057 124.179 119.914 0.347 0.000 2.350 171 V HA 0.323 4.850 4.120 0.679 0.000 0.276 171 V C -0.547 175.717 176.094 0.283 0.000 1.028 171 V CA -0.630 61.897 62.300 0.378 0.000 0.860 171 V CB 1.465 33.471 31.823 0.305 0.000 0.990 171 V HN 0.541 nan 8.190 nan 0.000 0.453 172 D N 4.497 125.103 120.400 0.343 0.000 2.514 172 D HA 0.167 5.215 4.640 0.679 0.000 0.267 172 D C -0.707 175.665 176.300 0.119 0.000 1.165 172 D CA -0.203 53.950 54.000 0.254 0.000 0.958 172 D CB 0.632 41.649 40.800 0.362 0.000 0.992 172 D HN 0.556 nan 8.370 nan 0.000 0.506 173 W N 2.333 123.383 121.300 -0.416 0.000 2.308 173 W HA 0.336 5.404 4.660 0.681 0.000 0.311 173 W C -0.618 175.669 176.519 -0.387 0.000 1.088 173 W CA -1.058 55.877 57.345 -0.683 0.000 1.309 173 W CB 0.293 29.080 29.460 -1.122 0.000 1.229 173 W HN 0.146 nan 8.180 nan 0.000 0.427 174 E N 5.991 126.169 120.200 -0.038 0.000 2.346 174 E HA 0.261 5.018 4.350 0.679 0.000 0.239 174 E C -1.517 174.750 176.600 -0.555 0.000 0.943 174 E CA -0.321 55.590 56.400 -0.815 0.000 0.751 174 E CB 1.049 30.172 29.700 -0.961 0.000 1.241 174 E HN 0.225 nan 8.360 nan 0.000 0.423 175 Y N 0.489 120.726 120.300 -0.104 0.000 2.571 175 Y HA 0.324 5.280 4.550 0.677 0.000 0.341 175 Y C -2.374 173.250 175.900 -0.459 0.000 1.076 175 Y CA -2.821 55.078 58.100 -0.334 0.000 1.029 175 Y CB 1.247 39.419 38.460 -0.479 0.000 1.308 175 Y HN 0.322 nan 8.280 nan 0.000 0.461 176 P HA 0.054 nan 4.420 nan 0.000 0.262 176 P C -0.319 176.861 177.300 -0.201 0.000 1.182 176 P CA 0.699 63.341 63.100 -0.763 0.000 0.761 176 P CB 0.938 32.060 31.700 -0.963 0.000 0.795 177 A N 2.642 125.432 122.820 -0.049 0.000 1.963 177 A HA 0.172 4.899 4.320 0.679 0.000 0.207 177 A C 0.935 178.514 177.584 -0.008 0.000 1.243 177 A CA 0.989 53.038 52.037 0.019 0.000 0.728 177 A CB -0.441 18.603 19.000 0.073 0.000 0.895 177 A HN 0.571 nan 8.150 nan 0.000 0.467 178 S N -1.038 114.658 115.700 -0.007 0.000 2.704 178 S HA 0.454 5.332 4.470 0.679 0.000 0.305 178 S C 0.554 175.136 174.600 -0.030 0.000 1.107 178 S CA 0.262 58.458 58.200 -0.007 0.000 0.993 178 S CB 1.680 64.893 63.200 0.022 0.000 1.110 178 S HN 0.253 nan 8.310 nan 0.000 0.534 179 E N 1.128 121.314 120.200 -0.023 0.000 2.085 179 E HA -0.121 4.637 4.350 0.679 0.000 0.194 179 E C 1.668 178.261 176.600 -0.012 0.000 0.994 179 E CA 2.327 58.712 56.400 -0.026 0.000 0.801 179 E CB -0.969 28.721 29.700 -0.017 0.000 0.743 179 E HN 0.751 nan 8.360 nan 0.000 0.453 180 T N 0.945 115.505 114.554 0.010 0.000 2.652 180 T HA -0.171 4.587 4.350 0.679 0.000 0.267 180 T C 1.211 175.944 174.700 0.054 0.000 1.039 180 T CA 1.521 63.641 62.100 0.034 0.000 1.153 180 T CB -0.530 68.366 68.868 0.046 0.000 0.863 180 T HN 0.254 nan 8.240 nan 0.000 0.428 181 D N 1.212 121.648 120.400 0.060 0.000 2.123 181 D HA -0.064 4.984 4.640 0.679 0.000 0.196 181 D C 2.361 178.605 176.300 -0.092 0.000 0.992 181 D CA 1.355 55.404 54.000 0.081 0.000 0.833 181 D CB -0.549 40.263 40.800 0.019 0.000 0.954 181 D HN 0.415 nan 8.370 nan 0.000 0.455 182 A N 0.869 123.606 122.820 -0.138 0.000 1.877 182 A HA -0.233 4.494 4.320 0.679 0.000 0.216 182 A C 2.016 179.556 177.584 -0.073 0.000 1.186 182 A CA 1.874 53.816 52.037 -0.160 0.000 0.620 182 A CB -0.937 17.989 19.000 -0.124 0.000 0.822 182 A HN 0.285 nan 8.150 nan 0.000 0.443 183 N N 0.064 118.749 118.700 -0.024 0.000 2.084 183 N HA -0.157 4.991 4.740 0.679 0.000 0.190 183 N C 1.433 176.967 175.510 0.040 0.000 1.030 183 N CA 1.265 54.319 53.050 0.007 0.000 0.849 183 N CB -0.216 38.279 38.487 0.014 0.000 1.012 183 N HN 0.429 nan 8.380 nan 0.000 0.423 184 N N 1.005 119.749 118.700 0.074 0.000 2.205 184 N HA -0.166 4.981 4.740 0.679 0.000 0.186 184 N C 1.619 177.228 175.510 0.166 0.000 1.015 184 N CA 0.749 53.876 53.050 0.128 0.000 0.862 184 N CB -0.228 38.369 38.487 0.184 0.000 0.986 184 N HN 0.370 nan 8.380 nan 0.000 0.429 185 M N 0.348 120.046 119.600 0.163 0.000 2.117 185 M HA -0.123 4.765 4.480 0.679 0.000 0.262 185 M C 1.575 177.926 176.300 0.085 0.000 1.065 185 M CA 1.268 56.669 55.300 0.169 0.000 1.114 185 M CB 0.062 32.631 32.600 -0.051 0.000 1.361 185 M HN -0.110 nan 8.290 nan 0.000 0.408 186 V N 1.180 121.122 119.914 0.046 0.000 2.295 186 V HA -0.298 4.229 4.120 0.679 0.000 0.246 186 V C 2.393 178.523 176.094 0.060 0.000 1.049 186 V CA 1.793 64.120 62.300 0.044 0.000 1.024 186 V CB -0.778 31.060 31.823 0.024 0.000 0.648 186 V HN 0.530 nan 8.190 nan 0.000 0.447 187 L N -0.804 120.457 121.223 0.062 0.000 2.042 187 L HA -0.222 4.525 4.340 0.679 0.000 0.210 187 L C 2.478 179.392 176.870 0.074 0.000 1.076 187 L CA 1.430 56.310 54.840 0.065 0.000 0.749 187 L CB -0.686 41.410 42.059 0.062 0.000 0.893 187 L HN 0.339 nan 8.230 nan 0.000 0.432 188 L N -0.101 121.166 121.223 0.073 0.000 1.989 188 L HA -0.228 4.519 4.340 0.679 0.000 0.211 188 L C 2.366 179.289 176.870 0.089 0.000 1.071 188 L CA 1.809 56.681 54.840 0.052 0.000 0.749 188 L CB -0.431 41.617 42.059 -0.019 0.000 0.890 188 L HN 0.087 nan 8.230 nan 0.000 0.431 189 L N -1.022 120.257 121.223 0.093 0.000 2.046 189 L HA -0.247 4.500 4.340 0.679 0.000 0.208 189 L C 2.664 179.608 176.870 0.124 0.000 1.077 189 L CA 1.439 56.352 54.840 0.122 0.000 0.747 189 L CB -0.676 41.448 42.059 0.110 0.000 0.896 189 L HN 0.405 nan 8.230 nan 0.000 0.432 190 Q N -0.485 119.377 119.800 0.102 0.000 2.096 190 Q HA -0.260 4.487 4.340 0.679 0.000 0.204 190 Q C 2.327 178.391 176.000 0.108 0.000 0.982 190 Q CA 1.480 57.342 55.803 0.098 0.000 0.850 190 Q CB -0.170 28.615 28.738 0.079 0.000 0.901 190 Q HN 0.228 nan 8.270 nan 0.000 0.422 191 R N 0.462 121.029 120.500 0.112 0.000 2.092 191 R HA -0.085 4.662 4.340 0.679 0.000 0.231 191 R C 1.913 178.301 176.300 0.146 0.000 1.119 191 R CA 1.040 57.212 56.100 0.120 0.000 0.970 191 R CB -0.491 29.881 30.300 0.119 0.000 0.864 191 R HN 0.094 nan 8.270 nan 0.000 0.440 192 V N 0.561 120.581 119.914 0.177 0.000 2.358 192 V HA -0.166 4.361 4.120 0.679 0.000 0.246 192 V C 2.382 178.575 176.094 0.166 0.000 1.047 192 V CA 1.987 64.407 62.300 0.199 0.000 1.035 192 V CB -0.567 31.416 31.823 0.267 0.000 0.658 192 V HN 0.250 nan 8.190 nan 0.000 0.452 193 R N 0.482 121.076 120.500 0.156 0.000 2.096 193 R HA -0.219 4.529 4.340 0.679 0.000 0.240 193 R C 2.386 178.773 176.300 0.145 0.000 1.139 193 R CA 2.147 58.337 56.100 0.150 0.000 0.952 193 R CB -0.780 29.604 30.300 0.140 0.000 0.854 193 R HN 0.628 nan 8.270 nan 0.000 0.436 194 Q N -0.188 119.689 119.800 0.129 0.000 2.077 194 Q HA -0.265 4.482 4.340 0.679 0.000 0.206 194 Q C 1.800 177.878 176.000 0.131 0.000 0.989 194 Q CA 2.297 58.172 55.803 0.118 0.000 0.853 194 Q CB -0.151 28.648 28.738 0.100 0.000 0.907 194 Q HN 0.388 nan 8.270 nan 0.000 0.418 195 E N 0.206 120.485 120.200 0.133 0.000 2.072 195 E HA -0.134 4.624 4.350 0.679 0.000 0.191 195 E C 2.058 178.763 176.600 0.175 0.000 0.985 195 E CA 1.046 57.527 56.400 0.135 0.000 0.801 195 E CB -0.272 29.493 29.700 0.108 0.000 0.750 195 E HN 0.428 nan 8.360 nan 0.000 0.452 196 L N 0.606 121.934 121.223 0.175 0.000 2.042 196 L HA -0.213 4.534 4.340 0.679 0.000 0.210 196 L C 1.962 179.025 176.870 0.322 0.000 1.076 196 L CA 1.479 56.459 54.840 0.235 0.000 0.749 196 L CB -0.444 41.746 42.059 0.219 0.000 0.893 196 L HN 0.168 nan 8.230 nan 0.000 0.432 197 D N -0.503 120.040 120.400 0.239 0.000 2.097 197 D HA -0.143 4.904 4.640 0.679 0.000 0.197 197 D C 2.423 178.831 176.300 0.180 0.000 0.984 197 D CA 1.723 55.849 54.000 0.211 0.000 0.826 197 D CB -0.169 40.727 40.800 0.159 0.000 0.973 197 D HN 0.345 nan 8.370 nan 0.000 0.460 198 S N -0.186 115.611 115.700 0.162 0.000 2.368 198 S HA -0.213 4.665 4.470 0.679 0.000 0.224 198 S C 2.189 176.868 174.600 0.132 0.000 1.029 198 S CA 0.696 58.967 58.200 0.119 0.000 0.988 198 S CB -0.982 62.283 63.200 0.107 0.000 0.838 198 S HN 0.343 nan 8.310 nan 0.000 0.462 199 Y N 2.530 122.906 120.300 0.125 0.000 2.114 199 Y HA -0.167 4.790 4.550 0.679 0.000 0.282 199 Y C 2.857 178.898 175.900 0.235 0.000 1.165 199 Y CA 1.617 59.824 58.100 0.178 0.000 1.148 199 Y CB -1.002 37.519 38.460 0.103 0.000 0.972 199 Y HN 0.371 nan 8.280 nan 0.000 0.504 200 S N -0.097 115.705 115.700 0.169 0.000 2.368 200 S HA -0.176 4.701 4.470 0.679 0.000 0.225 200 S C 2.254 176.860 174.600 0.010 0.000 1.030 200 S CA 1.214 59.532 58.200 0.197 0.000 0.999 200 S CB -0.882 62.589 63.200 0.451 0.000 0.844 200 S HN 0.662 nan 8.310 nan 0.000 0.459 201 A N 0.370 123.192 122.820 0.003 0.000 1.933 201 A HA -0.065 4.663 4.320 0.679 0.000 0.218 201 A C 2.326 179.820 177.584 -0.150 0.000 1.175 201 A CA 2.245 54.256 52.037 -0.044 0.000 0.628 201 A CB -1.319 17.669 19.000 -0.020 0.000 0.814 201 A HN 0.602 nan 8.150 nan 0.000 0.444 202 T N -2.253 112.139 114.554 -0.269 0.000 2.851 202 T HA 0.005 4.762 4.350 0.679 0.000 0.262 202 T C 1.066 175.364 174.700 -0.670 0.000 1.043 202 T CA 1.499 63.278 62.100 -0.535 0.000 1.140 202 T CB -0.235 68.187 68.868 -0.743 0.000 0.872 202 T HN 0.566 nan 8.240 nan 0.000 0.446 203 Y N -0.675 119.422 120.300 -0.339 0.000 2.563 203 Y HA 0.665 5.623 4.550 0.679 0.000 0.250 203 Y C 1.455 177.210 175.900 -0.243 0.000 1.126 203 Y CA -0.871 57.023 58.100 -0.344 0.000 1.231 203 Y CB 0.651 38.779 38.460 -0.553 0.000 1.288 203 Y HN 0.185 nan 8.280 nan 0.000 0.537 204 A N -0.607 122.182 122.820 -0.052 0.000 2.661 204 A HA 0.251 4.979 4.320 0.679 0.000 0.278 204 A C 0.474 178.087 177.584 0.050 0.000 1.090 204 A CA -0.170 51.902 52.037 0.059 0.000 0.969 204 A CB -0.112 19.074 19.000 0.310 0.000 1.240 204 A HN 0.248 nan 8.150 nan 0.000 0.578 205 N N 0.004 118.709 118.700 0.009 0.000 2.716 205 N HA -0.237 4.910 4.740 0.679 0.000 0.250 205 N C 1.019 176.547 175.510 0.030 0.000 1.033 205 N CA 1.708 54.764 53.050 0.010 0.000 0.727 205 N CB -1.322 37.171 38.487 0.010 0.000 0.950 205 N HN 1.611 nan 8.380 nan 0.000 0.541 206 G N -0.863 107.965 108.800 0.047 0.000 2.179 206 G HA2 -0.403 3.964 3.960 0.679 0.000 0.260 206 G HA3 -0.403 3.964 3.960 0.679 0.000 0.260 206 G C 0.051 174.969 174.900 0.031 0.000 0.977 206 G CA 0.427 45.556 45.100 0.048 0.000 0.641 206 G HN 0.643 nan 8.290 nan 0.000 0.533 207 Y N 1.569 121.809 120.300 -0.101 0.000 2.944 207 Y HA 0.199 5.156 4.550 0.678 0.000 0.340 207 Y C 1.023 176.754 175.900 -0.282 0.000 1.275 207 Y CA 0.628 58.574 58.100 -0.258 0.000 1.590 207 Y CB 0.235 38.400 38.460 -0.492 0.000 1.218 207 Y HN 0.398 nan 8.280 nan 0.000 0.576 208 H N 7.385 125.885 119.070 -0.950 0.000 3.109 208 H HA 0.224 5.186 4.556 0.678 0.000 0.266 208 H C -1.064 173.978 175.328 -0.478 0.000 1.334 208 H CA -0.557 55.181 56.048 -0.517 0.000 1.456 208 H CB -0.837 28.708 29.762 -0.361 0.000 1.587 208 H HN 0.472 nan 8.280 nan 0.000 0.500 209 F N 2.117 121.996 119.950 -0.117 0.000 2.506 209 F HA 0.104 5.038 4.527 0.678 0.000 0.351 209 F C 1.064 176.715 175.800 -0.249 0.000 1.136 209 F CA 0.227 58.265 58.000 0.063 0.000 1.298 209 F CB 0.566 39.706 39.000 0.233 0.000 1.145 209 F HN 0.502 nan 8.300 nan 0.000 0.593 210 Q N 1.753 121.658 119.800 0.175 0.000 2.215 210 Q HA 0.679 5.426 4.340 0.679 0.000 0.256 210 Q C -1.466 174.632 176.000 0.164 0.000 0.972 210 Q CA -1.182 54.682 55.803 0.102 0.000 0.889 210 Q CB 2.337 31.205 28.738 0.216 0.000 1.281 210 Q HN 0.477 nan 8.270 nan 0.000 0.456 211 L N 0.943 122.259 121.223 0.155 0.000 2.476 211 L HA 0.492 5.240 4.340 0.679 0.000 0.269 211 L C -1.266 175.700 176.870 0.160 0.000 0.965 211 L CA 0.069 55.013 54.840 0.172 0.000 0.845 211 L CB 2.070 44.228 42.059 0.166 0.000 1.259 211 L HN 0.798 nan 8.230 nan 0.000 0.403 212 S N 4.712 120.513 115.700 0.168 0.000 2.661 212 S HA 0.915 5.793 4.470 0.679 0.000 0.285 212 S C -0.558 174.145 174.600 0.171 0.000 1.138 212 S CA -0.712 57.574 58.200 0.143 0.000 0.855 212 S CB 1.758 65.021 63.200 0.104 0.000 1.136 212 S HN 0.861 nan 8.310 nan 0.000 0.484 213 I N -2.007 118.658 120.570 0.157 0.000 2.934 213 I HA 0.907 5.485 4.170 0.679 0.000 0.306 213 I C -0.432 175.804 176.117 0.197 0.000 1.110 213 I CA -1.651 59.758 61.300 0.181 0.000 1.019 213 I CB 1.752 39.840 38.000 0.147 0.000 1.227 213 I HN 0.851 nan 8.210 nan 0.000 0.434 214 A N 3.311 126.280 122.820 0.248 0.000 2.328 214 A HA 0.832 5.560 4.320 0.679 0.000 0.284 214 A C -0.016 177.690 177.584 0.204 0.000 1.160 214 A CA -0.144 52.049 52.037 0.260 0.000 0.818 214 A CB 0.374 19.585 19.000 0.352 0.000 1.087 214 A HN 1.146 nan 8.150 nan 0.000 0.504 215 A N 4.207 127.129 122.820 0.171 0.000 2.365 215 A HA 0.874 5.602 4.320 0.679 0.000 0.318 215 A C -2.852 174.853 177.584 0.201 0.000 1.091 215 A CA -1.955 50.205 52.037 0.204 0.000 0.763 215 A CB 1.114 20.242 19.000 0.212 0.000 1.248 215 A HN 0.627 nan 8.150 nan 0.000 0.442 216 P HA 0.287 nan 4.420 nan 0.000 0.275 216 P C 0.214 177.666 177.300 0.254 0.000 1.227 216 P CA 0.116 63.330 63.100 0.190 0.000 0.781 216 P CB 1.598 33.252 31.700 -0.077 0.000 0.906 217 A N 2.837 125.746 122.820 0.149 0.000 2.348 217 A HA 0.345 5.072 4.320 0.679 0.000 0.224 217 A C 1.212 178.903 177.584 0.179 0.000 1.227 217 A CA 0.185 52.350 52.037 0.214 0.000 0.885 217 A CB -0.477 18.619 19.000 0.161 0.000 0.933 217 A HN 0.607 nan 8.150 nan 0.000 0.506 218 G N 0.533 109.307 108.800 -0.042 0.000 2.333 218 G HA2 0.454 4.822 3.960 0.679 0.000 0.290 218 G HA3 0.454 4.822 3.960 0.679 0.000 0.290 218 G C -1.596 173.025 174.900 -0.466 0.000 1.150 218 G CA -1.045 43.934 45.100 -0.201 0.000 0.895 218 G HN 0.031 nan 8.290 nan 0.000 0.444 219 P HA -0.196 nan 4.420 nan 0.000 0.216 219 P C 2.321 179.181 177.300 -0.734 0.000 1.150 219 P CA 1.852 64.202 63.100 -1.251 0.000 0.843 219 P CB 0.237 31.600 31.700 -0.562 0.000 0.787 220 S N -1.753 113.651 115.700 -0.493 0.000 2.419 220 S HA -0.236 4.641 4.470 0.679 0.000 0.235 220 S C 1.815 176.095 174.600 -0.533 0.000 1.019 220 S CA 1.234 59.153 58.200 -0.468 0.000 0.982 220 S CB -1.315 61.610 63.200 -0.459 0.000 0.789 220 S HN 0.239 nan 8.310 nan 0.000 0.490 221 H N 0.497 119.343 119.070 -0.374 0.000 2.388 221 H HA 0.113 5.073 4.556 0.672 0.000 0.304 221 H C 2.274 177.448 175.328 -0.257 0.000 1.049 221 H CA 1.519 57.326 56.048 -0.402 0.000 1.371 221 H CB -0.970 28.313 29.762 -0.799 0.000 1.436 221 H HN 0.760 nan 8.280 nan 0.000 0.544 222 Y N 1.384 121.639 120.300 -0.075 0.000 2.352 222 Y HA 0.011 4.955 4.550 0.657 0.000 0.292 222 Y C 1.459 177.264 175.900 -0.157 0.000 1.136 222 Y CA 0.552 58.591 58.100 -0.101 0.000 1.227 222 Y CB -1.270 37.183 38.460 -0.011 0.000 0.991 222 Y HN 0.001 nan 8.280 nan 0.000 0.545 223 N N 0.210 118.875 118.700 -0.059 0.000 2.453 223 N HA -0.087 5.060 4.740 0.679 0.000 0.183 223 N C 1.399 176.871 175.510 -0.065 0.000 1.041 223 N CA 0.939 53.965 53.050 -0.040 0.000 0.900 223 N CB 0.004 38.418 38.487 -0.121 0.000 0.961 223 N HN 0.258 nan 8.380 nan 0.000 0.443 224 V N 1.241 121.104 119.914 -0.085 0.000 2.649 224 V HA -0.016 4.512 4.120 0.679 0.000 0.248 224 V C 1.021 177.056 176.094 -0.098 0.000 1.054 224 V CA 0.697 62.944 62.300 -0.089 0.000 1.073 224 V CB -0.227 31.538 31.823 -0.097 0.000 0.699 224 V HN 0.225 nan 8.190 nan 0.000 0.463 225 L N 0.939 122.102 121.223 -0.100 0.000 2.452 225 L HA 0.190 4.937 4.340 0.679 0.000 0.267 225 L C 0.633 177.438 176.870 -0.110 0.000 1.188 225 L CA -0.169 54.598 54.840 -0.121 0.000 0.821 225 L CB 0.122 42.110 42.059 -0.119 0.000 1.102 225 L HN 0.059 nan 8.230 nan 0.000 0.470 226 K N 4.184 124.525 120.400 -0.098 0.000 2.187 226 K HA 0.173 4.901 4.320 0.679 0.000 0.242 226 K C 0.955 177.505 176.600 -0.083 0.000 1.179 226 K CA -0.013 56.229 56.287 -0.076 0.000 1.097 226 K CB 0.157 32.627 32.500 -0.051 0.000 1.634 226 K HN 0.575 nan 8.250 nan 0.000 0.335 227 L N 0.490 121.636 121.223 -0.128 0.000 2.012 227 L HA -0.252 4.496 4.340 0.679 0.000 0.210 227 L C 2.331 179.150 176.870 -0.084 0.000 1.073 227 L CA 1.603 56.343 54.840 -0.168 0.000 0.748 227 L CB -0.562 41.298 42.059 -0.331 0.000 0.891 227 L HN 0.462 nan 8.230 nan 0.000 0.431 228 A N -0.345 122.436 122.820 -0.065 0.000 1.883 228 A HA -0.276 4.452 4.320 0.679 0.000 0.217 228 A C 2.241 179.818 177.584 -0.011 0.000 1.186 228 A CA 1.837 53.856 52.037 -0.030 0.000 0.624 228 A CB -0.568 18.416 19.000 -0.026 0.000 0.822 228 A HN 0.505 nan 8.150 nan 0.000 0.444 229 Q N -0.547 119.245 119.800 -0.013 0.000 2.124 229 Q HA -0.075 4.673 4.340 0.679 0.000 0.202 229 Q C 2.111 178.120 176.000 0.016 0.000 0.977 229 Q CA 1.343 57.147 55.803 0.003 0.000 0.850 229 Q CB -0.323 28.415 28.738 -0.000 0.000 0.901 229 Q HN 0.690 nan 8.270 nan 0.000 0.429 230 L N -0.257 120.972 121.223 0.009 0.000 2.046 230 L HA -0.127 4.620 4.340 0.679 0.000 0.208 230 L C 2.414 179.314 176.870 0.050 0.000 1.077 230 L CA 1.169 56.028 54.840 0.032 0.000 0.747 230 L CB -0.830 41.244 42.059 0.026 0.000 0.896 230 L HN 0.347 nan 8.230 nan 0.000 0.432 231 G N -1.314 107.510 108.800 0.041 0.000 2.432 231 G HA2 -0.280 4.087 3.960 0.679 0.000 0.219 231 G HA3 -0.280 4.087 3.960 0.679 0.000 0.219 231 G C 1.818 176.745 174.900 0.044 0.000 1.135 231 G CA 1.065 46.194 45.100 0.049 0.000 0.767 231 G HN 0.353 nan 8.290 nan 0.000 0.550 232 S N -0.887 114.835 115.700 0.037 0.000 2.377 232 S HA -0.035 4.843 4.470 0.679 0.000 0.223 232 S C 2.343 176.975 174.600 0.053 0.000 1.030 232 S CA 1.351 59.573 58.200 0.037 0.000 0.970 232 S CB -0.246 62.971 63.200 0.029 0.000 0.830 232 S HN 0.152 nan 8.310 nan 0.000 0.473 233 V N 1.285 121.237 119.914 0.062 0.000 2.535 233 V HA 0.314 4.841 4.120 0.679 0.000 0.246 233 V C 0.675 176.831 176.094 0.104 0.000 1.045 233 V CA 0.753 63.102 62.300 0.082 0.000 1.058 233 V CB -0.162 31.709 31.823 0.080 0.000 0.689 233 V HN 0.370 nan 8.190 nan 0.000 0.461 234 L N 0.468 121.750 121.223 0.098 0.000 2.399 234 L HA 0.310 5.058 4.340 0.679 0.000 0.266 234 L C 1.293 178.233 176.870 0.116 0.000 1.114 234 L CA -0.205 54.703 54.840 0.114 0.000 0.804 234 L CB 0.544 42.665 42.059 0.104 0.000 1.146 234 L HN 0.184 nan 8.230 nan 0.000 0.451 235 D N 0.661 121.143 120.400 0.137 0.000 2.137 235 D HA -0.016 5.031 4.640 0.679 0.000 0.202 235 D C -0.034 176.311 176.300 0.075 0.000 0.970 235 D CA 1.442 55.521 54.000 0.133 0.000 0.837 235 D CB 0.291 41.202 40.800 0.183 0.000 0.981 235 D HN 0.552 nan 8.370 nan 0.000 0.475 236 N N -0.765 117.972 118.700 0.063 0.000 2.331 236 N HA 0.411 5.558 4.740 0.679 0.000 0.280 236 N C -1.201 174.337 175.510 0.047 0.000 1.155 236 N CA -0.459 52.606 53.050 0.025 0.000 0.822 236 N CB 2.879 41.339 38.487 -0.045 0.000 1.619 236 N HN -0.171 nan 8.380 nan 0.000 0.476 237 I N 1.750 122.343 120.570 0.037 0.000 2.411 237 I HA 0.306 4.883 4.170 0.679 0.000 0.284 237 I C -0.851 175.272 176.117 0.010 0.000 1.012 237 I CA -0.738 60.596 61.300 0.056 0.000 1.119 237 I CB 1.018 39.074 38.000 0.093 0.000 1.261 237 I HN 0.372 nan 8.210 nan 0.000 0.448 238 N N 6.828 125.553 118.700 0.042 0.000 2.469 238 N HA 0.217 5.364 4.740 0.679 0.000 0.239 238 N C -0.635 174.883 175.510 0.013 0.000 1.053 238 N CA -0.477 52.597 53.050 0.040 0.000 0.937 238 N CB 1.488 40.046 38.487 0.117 0.000 1.163 238 N HN 0.390 nan 8.380 nan 0.000 0.509 239 L N 2.723 123.894 121.223 -0.088 0.000 2.361 239 L HA 0.254 5.001 4.340 0.679 0.000 0.278 239 L C 0.437 177.184 176.870 -0.204 0.000 1.113 239 L CA 0.197 54.931 54.840 -0.177 0.000 0.849 239 L CB 0.323 42.211 42.059 -0.284 0.000 1.155 239 L HN 0.453 nan 8.230 nan 0.000 0.452 240 M N 6.292 125.741 119.600 -0.251 0.000 3.436 240 M HA 0.209 5.096 4.480 0.679 0.000 0.240 240 M C 0.687 176.519 176.300 -0.780 0.000 1.469 240 M CA -0.055 54.839 55.300 -0.675 0.000 1.622 240 M CB 0.067 32.425 32.600 -0.403 0.000 1.098 240 M HN 0.784 nan 8.290 nan 0.000 0.568 241 A N 3.193 125.614 122.820 -0.665 0.000 3.074 241 A HA 0.379 5.107 4.320 0.679 0.000 0.251 241 A C -0.677 176.550 177.584 -0.595 0.000 1.695 241 A CA -0.159 51.667 52.037 -0.351 0.000 1.343 241 A CB -0.937 17.983 19.000 -0.134 0.000 1.078 241 A HN 0.741 nan 8.150 nan 0.000 0.644 242 Y N -4.745 115.268 120.300 -0.478 0.000 2.853 242 Y HA 0.529 5.490 4.550 0.685 0.000 0.326 242 Y C -0.246 175.467 175.900 -0.312 0.000 1.384 242 Y CA -1.834 55.941 58.100 -0.541 0.000 1.077 242 Y CB 0.140 38.470 38.460 -0.218 0.000 1.395 242 Y HN 0.154 nan 8.280 nan 0.000 0.451 243 D N -0.567 119.961 120.400 0.213 0.000 2.837 243 D HA -0.206 4.842 4.640 0.679 0.000 0.230 243 D C 0.278 176.862 176.300 0.472 0.000 1.152 243 D CA 1.072 55.271 54.000 0.331 0.000 0.736 243 D CB -1.202 39.727 40.800 0.214 0.000 1.084 243 D HN 0.635 nan 8.370 nan 0.000 0.429 244 Y N -0.823 119.671 120.300 0.323 0.000 2.509 244 Y HA 0.302 4.799 4.550 -0.089 0.000 0.293 244 Y C 1.651 177.920 175.900 0.615 0.000 1.133 244 Y CA 0.621 58.965 58.100 0.407 0.000 1.283 244 Y CB 0.130 38.831 38.460 0.401 0.000 1.001 244 Y HN 0.243 nan 8.280 nan 0.000 0.555 245 A N -1.378 121.803 122.820 0.602 0.000 2.539 245 A HA 0.841 5.569 4.320 0.679 0.000 0.296 245 A C 0.182 177.666 177.584 -0.166 0.000 1.073 245 A CA 0.035 52.233 52.037 0.267 0.000 0.700 245 A CB 1.349 20.488 19.000 0.231 0.000 1.296 245 A HN 0.274 nan 8.150 nan 0.000 0.405 246 G N -0.781 107.524 108.800 -0.826 0.000 2.356 246 G HA2 0.512 4.879 3.960 0.679 0.000 0.281 246 G HA3 0.512 4.879 3.960 0.679 0.000 0.281 246 G C 0.848 175.212 174.900 -0.894 0.000 1.246 246 G CA 0.821 45.240 45.100 -1.136 0.000 0.889 246 G HN 1.821 nan 8.290 nan 0.000 0.486 247 S N -1.042 114.338 115.700 -0.533 0.000 2.440 247 S HA -0.139 4.739 4.470 0.679 0.000 0.238 247 S C 1.890 176.579 174.600 0.148 0.000 1.010 247 S CA 2.167 60.375 58.200 0.012 0.000 0.972 247 S CB -0.671 62.609 63.200 0.133 0.000 0.774 247 S HN 1.162 nan 8.310 nan 0.000 0.501 248 W N 1.406 122.853 121.300 0.245 0.000 2.937 248 W HA 0.469 5.523 4.660 0.657 0.000 0.245 248 W C -0.516 176.136 176.519 0.221 0.000 1.306 248 W CA -0.550 56.922 57.345 0.212 0.000 1.470 248 W CB -0.373 29.207 29.460 0.199 0.000 1.132 248 W HN -0.029 nan 8.180 nan 0.000 0.675 249 D N 0.811 121.198 120.400 -0.022 0.000 2.193 249 D HA 0.042 5.090 4.640 0.679 0.000 0.249 249 D C 1.374 177.785 176.300 0.186 0.000 1.034 249 D CA 0.366 54.413 54.000 0.079 0.000 0.902 249 D CB 1.990 42.760 40.800 -0.050 0.000 1.182 249 D HN 0.031 nan 8.370 nan 0.000 0.436 250 S N 0.154 115.924 115.700 0.116 0.000 2.453 250 S HA 0.003 4.881 4.470 0.679 0.000 0.231 250 S C 0.890 175.538 174.600 0.080 0.000 1.005 250 S CA 0.211 58.446 58.200 0.058 0.000 0.949 250 S CB -0.199 63.013 63.200 0.020 0.000 0.774 250 S HN 0.406 nan 8.310 nan 0.000 0.510 251 V N -0.362 119.619 119.914 0.112 0.000 2.962 251 V HA 0.797 5.324 4.120 0.679 0.000 0.313 251 V C 0.003 175.980 176.094 -0.195 0.000 1.099 251 V CA -0.797 61.537 62.300 0.058 0.000 0.971 251 V CB 1.409 33.198 31.823 -0.057 0.000 1.028 251 V HN 0.384 nan 8.190 nan 0.000 0.430 252 S N 1.842 117.256 115.700 -0.477 0.000 2.566 252 S HA 0.677 5.554 4.470 0.679 0.000 0.280 252 S C 0.311 174.297 174.600 -1.023 0.000 1.343 252 S CA 0.389 57.710 58.200 -1.464 0.000 1.036 252 S CB 0.561 63.116 63.200 -1.075 0.000 0.866 252 S HN 2.340 nan 8.310 nan 0.000 0.526 253 G N 0.505 108.609 108.800 -1.160 0.000 2.608 253 G HA2 0.466 4.833 3.960 0.679 0.000 0.291 253 G HA3 0.466 4.833 3.960 0.679 0.000 0.291 253 G C -1.652 173.031 174.900 -0.362 0.000 1.425 253 G CA -0.947 43.806 45.100 -0.578 0.000 0.787 253 G HN 0.790 nan 8.290 nan 0.000 0.484 254 H N 0.602 119.659 119.070 -0.021 0.000 2.690 254 H HA 0.149 5.110 4.556 0.674 0.000 0.314 254 H C 1.000 176.450 175.328 0.202 0.000 1.069 254 H CA 0.361 56.456 56.048 0.079 0.000 1.436 254 H CB 1.993 31.798 29.762 0.072 0.000 1.462 254 H HN 0.732 nan 8.280 nan 0.000 0.511 255 Q N 1.283 121.251 119.800 0.281 0.000 2.424 255 Q HA 0.011 4.759 4.340 0.679 0.000 0.204 255 Q C 0.742 176.680 176.000 -0.104 0.000 0.933 255 Q CA 0.862 56.794 55.803 0.215 0.000 0.929 255 Q CB 0.746 29.595 28.738 0.185 0.000 1.037 255 Q HN 0.469 nan 8.270 nan 0.000 0.511 256 T N 1.174 115.689 114.554 -0.065 0.000 3.855 256 T HA 0.107 4.865 4.350 0.679 0.000 0.313 256 T C -0.984 173.679 174.700 -0.062 0.000 0.938 256 T CA -0.591 61.332 62.100 -0.294 0.000 1.011 256 T CB -0.453 68.296 68.868 -0.198 0.000 1.188 256 T HN 0.530 nan 8.240 nan 0.000 0.477 257 N N 1.665 120.449 118.700 0.141 0.000 2.518 257 N HA 0.137 5.285 4.740 0.679 0.000 0.266 257 N C 1.226 176.694 175.510 -0.071 0.000 1.196 257 N CA -0.379 52.680 53.050 0.015 0.000 0.947 257 N CB 1.249 39.760 38.487 0.040 0.000 1.098 257 N HN 0.267 nan 8.380 nan 0.000 0.450 258 L N 0.372 121.360 121.223 -0.392 0.000 2.072 258 L HA -0.047 4.701 4.340 0.679 0.000 0.205 258 L C 0.022 176.458 176.870 -0.724 0.000 1.079 258 L CA 1.146 55.490 54.840 -0.826 0.000 0.752 258 L CB -0.272 40.822 42.059 -1.608 0.000 0.906 258 L HN 0.535 nan 8.230 nan 0.000 0.436 259 Y N -2.188 118.058 120.300 -0.090 0.000 2.536 259 Y HA 0.451 5.459 4.550 0.764 0.000 0.347 259 Y C -2.335 173.553 175.900 -0.019 0.000 1.000 259 Y CA -3.998 54.069 58.100 -0.055 0.000 1.051 259 Y CB 0.000 38.425 38.460 -0.058 0.000 1.259 259 Y HN -0.265 nan 8.280 nan 0.000 0.468 260 P HA -0.011 nan 4.420 nan 0.000 0.266 260 P C -0.310 177.042 177.300 0.085 0.000 1.195 260 P CA -0.003 63.150 63.100 0.088 0.000 0.768 260 P CB 0.701 32.435 31.700 0.058 0.000 0.838 261 S N 1.501 117.241 115.700 0.067 0.000 2.448 261 S HA 0.166 5.044 4.470 0.679 0.000 0.279 261 S C 1.347 175.965 174.600 0.030 0.000 1.195 261 S CA -0.091 58.141 58.200 0.054 0.000 1.051 261 S CB -0.362 62.880 63.200 0.071 0.000 0.948 261 S HN 0.533 nan 8.310 nan 0.000 0.493 262 T N 1.881 116.448 114.554 0.020 0.000 3.014 262 T HA -0.071 4.687 4.350 0.679 0.000 0.263 262 T C 1.945 176.648 174.700 0.005 0.000 1.078 262 T CA 1.014 63.118 62.100 0.007 0.000 1.135 262 T CB -0.509 68.359 68.868 -0.000 0.000 0.895 262 T HN 0.675 nan 8.240 nan 0.000 0.480 263 S N 1.350 117.056 115.700 0.010 0.000 2.414 263 S HA 0.080 4.957 4.470 0.679 0.000 0.227 263 S C 1.136 175.738 174.600 0.004 0.000 1.022 263 S CA 0.454 58.658 58.200 0.007 0.000 0.958 263 S CB -0.380 62.827 63.200 0.012 0.000 0.797 263 S HN 0.465 nan 8.310 nan 0.000 0.493 264 N N 1.382 120.089 118.700 0.011 0.000 2.711 264 N HA 0.344 5.491 4.740 0.679 0.000 0.263 264 N C -2.499 173.012 175.510 0.002 0.000 1.667 264 N CA -1.929 51.121 53.050 0.001 0.000 0.785 264 N CB 1.280 39.769 38.487 0.004 0.000 1.231 264 N HN 0.049 nan 8.380 nan 0.000 0.503 265 P HA -0.099 nan 4.420 nan 0.000 0.225 265 P C 1.018 178.300 177.300 -0.029 0.000 1.148 265 P CA 0.881 63.975 63.100 -0.010 0.000 0.779 265 P CB 0.147 31.835 31.700 -0.019 0.000 0.780 266 S N -0.057 115.617 115.700 -0.044 0.000 2.474 266 S HA -0.080 4.798 4.470 0.679 0.000 0.235 266 S C 1.990 176.537 174.600 -0.090 0.000 0.997 266 S CA 1.107 59.267 58.200 -0.066 0.000 0.949 266 S CB -1.323 61.836 63.200 -0.068 0.000 0.766 266 S HN 0.308 nan 8.310 nan 0.000 0.517 267 S N 1.326 116.980 115.700 -0.077 0.000 2.527 267 S HA 0.035 4.913 4.470 0.679 0.000 0.222 267 S C 0.971 175.583 174.600 0.020 0.000 0.985 267 S CA 0.433 58.561 58.200 -0.120 0.000 0.921 267 S CB -0.686 62.434 63.200 -0.134 0.000 0.772 267 S HN 0.692 nan 8.310 nan 0.000 0.529 268 T N -0.500 114.086 114.554 0.053 0.000 3.401 268 T HA 0.470 5.227 4.350 0.679 0.000 0.341 268 T C -1.920 172.772 174.700 -0.014 0.000 1.674 268 T CA -1.418 60.739 62.100 0.095 0.000 1.600 268 T CB 1.277 70.213 68.868 0.113 0.000 0.974 268 T HN 0.034 nan 8.240 nan 0.000 0.672 269 P HA 0.069 nan 4.420 nan 0.000 0.220 269 P C -0.200 176.712 177.300 -0.646 0.000 1.148 269 P CA 0.585 63.499 63.100 -0.311 0.000 0.803 269 P CB 0.037 31.577 31.700 -0.268 0.000 0.782 270 F N -0.512 119.366 119.950 -0.120 0.000 2.654 270 F HA 0.525 5.434 4.527 0.637 0.000 0.334 270 F C 0.474 176.068 175.800 -0.344 0.000 1.078 270 F CA -0.640 57.144 58.000 -0.360 0.000 0.986 270 F CB 1.523 40.021 39.000 -0.836 0.000 1.362 270 F HN -0.288 nan 8.300 nan 0.000 0.498 271 S N -1.785 113.820 115.700 -0.158 0.000 2.535 271 S HA 0.319 5.196 4.470 0.679 0.000 0.272 271 S C -0.305 174.288 174.600 -0.010 0.000 1.149 271 S CA -0.563 57.611 58.200 -0.044 0.000 0.888 271 S CB 1.336 64.555 63.200 0.032 0.000 1.110 271 S HN 0.534 nan 8.310 nan 0.000 0.463 272 T N 2.189 116.796 114.554 0.087 0.000 2.720 272 T HA -0.124 4.633 4.350 0.679 0.000 0.268 272 T C 1.712 176.431 174.700 0.033 0.000 1.037 272 T CA 1.918 64.056 62.100 0.064 0.000 1.144 272 T CB -0.463 68.377 68.868 -0.046 0.000 0.864 272 T HN 0.774 nan 8.240 nan 0.000 0.444 273 K N 1.178 121.577 120.400 -0.003 0.000 2.044 273 K HA -0.117 4.610 4.320 0.679 0.000 0.210 273 K C 2.486 179.170 176.600 0.140 0.000 1.049 273 K CA 1.450 57.821 56.287 0.141 0.000 0.927 273 K CB -0.399 32.238 32.500 0.228 0.000 0.713 273 K HN 0.273 nan 8.250 nan 0.000 0.443 274 A N 0.883 123.774 122.820 0.119 0.000 1.908 274 A HA -0.143 4.585 4.320 0.679 0.000 0.218 274 A C 2.328 179.994 177.584 0.136 0.000 1.181 274 A CA 2.055 54.175 52.037 0.138 0.000 0.627 274 A CB -0.878 18.212 19.000 0.150 0.000 0.818 274 A HN 0.545 nan 8.150 nan 0.000 0.445 275 A N -0.650 122.239 122.820 0.116 0.000 1.855 275 A HA 0.037 4.765 4.320 0.679 0.000 0.215 275 A C 2.237 179.778 177.584 -0.071 0.000 1.191 275 A CA 1.710 53.734 52.037 -0.021 0.000 0.613 275 A CB -1.071 17.956 19.000 0.045 0.000 0.829 275 A HN 0.402 nan 8.150 nan 0.000 0.442 276 V N 0.964 120.867 119.914 -0.019 0.000 2.287 276 V HA -0.290 4.238 4.120 0.679 0.000 0.248 276 V C 2.234 178.356 176.094 0.047 0.000 1.053 276 V CA 2.439 64.735 62.300 -0.007 0.000 1.027 276 V CB -0.977 30.900 31.823 0.091 0.000 0.646 276 V HN 0.508 nan 8.190 nan 0.000 0.447 277 D N 0.403 120.847 120.400 0.072 0.000 2.123 277 D HA -0.166 4.881 4.640 0.679 0.000 0.196 277 D C 2.221 178.543 176.300 0.036 0.000 0.992 277 D CA 1.775 55.813 54.000 0.062 0.000 0.833 277 D CB -0.457 40.392 40.800 0.081 0.000 0.954 277 D HN 0.457 nan 8.370 nan 0.000 0.455 278 A N 0.019 122.842 122.820 0.004 0.000 1.877 278 A HA -0.217 4.511 4.320 0.679 0.000 0.216 278 A C 2.115 179.650 177.584 -0.082 0.000 1.186 278 A CA 1.211 53.211 52.037 -0.062 0.000 0.620 278 A CB -1.052 17.818 19.000 -0.217 0.000 0.822 278 A HN 0.220 nan 8.150 nan 0.000 0.443 279 Y N -0.008 120.145 120.300 -0.246 0.000 2.145 279 Y HA -0.132 4.833 4.550 0.692 0.000 0.286 279 Y C 2.288 178.132 175.900 -0.093 0.000 1.145 279 Y CA 1.437 59.433 58.100 -0.174 0.000 1.148 279 Y CB -0.380 37.979 38.460 -0.169 0.000 0.981 279 Y HN 0.221 nan 8.280 nan 0.000 0.507 280 I N -0.779 119.848 120.570 0.094 0.000 2.226 280 I HA -0.315 4.263 4.170 0.679 0.000 0.245 280 I C 2.527 178.653 176.117 0.016 0.000 1.100 280 I CA 1.218 62.543 61.300 0.042 0.000 1.374 280 I CB -0.698 37.316 38.000 0.024 0.000 1.057 280 I HN 0.162 nan 8.210 nan 0.000 0.413 281 A N 0.766 123.592 122.820 0.009 0.000 2.019 281 A HA -0.094 4.633 4.320 0.679 0.000 0.219 281 A C 2.449 180.024 177.584 -0.014 0.000 1.164 281 A CA 1.657 53.694 52.037 -0.000 0.000 0.644 281 A CB -0.614 18.388 19.000 0.004 0.000 0.805 281 A HN 0.446 nan 8.150 nan 0.000 0.449 282 A N -1.912 120.887 122.820 -0.034 0.000 2.119 282 A HA 0.373 5.101 4.320 0.679 0.000 0.217 282 A C 1.809 179.371 177.584 -0.036 0.000 1.153 282 A CA 1.445 53.450 52.037 -0.054 0.000 0.692 282 A CB -0.705 18.225 19.000 -0.117 0.000 0.799 282 A HN 1.857 nan 8.150 nan 0.000 0.458 283 G N -2.030 106.760 108.800 -0.017 0.000 2.154 283 G HA2 -0.136 4.232 3.960 0.679 0.000 0.186 283 G HA3 -0.136 4.232 3.960 0.679 0.000 0.186 283 G C 0.029 174.931 174.900 0.003 0.000 1.000 283 G CA -0.093 45.002 45.100 -0.007 0.000 0.664 283 G HN 0.720 nan 8.290 nan 0.000 0.513 284 V N 2.130 122.053 119.914 0.015 0.000 2.470 284 V HA 0.337 4.864 4.120 0.679 0.000 0.276 284 V C -1.367 174.750 176.094 0.038 0.000 1.040 284 V CA -1.072 61.254 62.300 0.044 0.000 1.008 284 V CB 0.997 32.887 31.823 0.111 0.000 0.990 284 V HN 0.172 nan 8.190 nan 0.000 0.477 285 P HA 0.102 nan 4.420 nan 0.000 0.263 285 P C 0.692 177.999 177.300 0.012 0.000 1.195 285 P CA 0.114 63.223 63.100 0.015 0.000 0.762 285 P CB 0.822 32.530 31.700 0.012 0.000 0.799 286 A N 3.848 126.668 122.820 -0.001 0.000 1.948 286 A HA -0.239 4.489 4.320 0.679 0.000 0.220 286 A C 2.146 179.718 177.584 -0.020 0.000 1.177 286 A CA 2.407 54.434 52.037 -0.016 0.000 0.636 286 A CB -1.589 17.392 19.000 -0.032 0.000 0.815 286 A HN 0.596 nan 8.150 nan 0.000 0.449 287 S N -0.465 115.227 115.700 -0.014 0.000 2.442 287 S HA -0.109 4.768 4.470 0.679 0.000 0.236 287 S C 1.571 176.166 174.600 -0.009 0.000 1.007 287 S CA 1.410 59.602 58.200 -0.013 0.000 0.965 287 S CB -0.268 62.926 63.200 -0.009 0.000 0.773 287 S HN 0.650 nan 8.310 nan 0.000 0.504 288 K N 0.373 120.772 120.400 -0.001 0.000 2.400 288 K HA 0.317 5.044 4.320 0.679 0.000 0.194 288 K C -0.049 176.548 176.600 -0.005 0.000 1.033 288 K CA 0.115 56.406 56.287 0.006 0.000 1.021 288 K CB 0.039 32.555 32.500 0.027 0.000 0.808 288 K HN 0.460 nan 8.250 nan 0.000 0.505 289 I N 2.778 123.337 120.570 -0.020 0.000 2.352 289 I HA 0.099 4.676 4.170 0.679 0.000 0.290 289 I C -0.266 175.815 176.117 -0.060 0.000 1.036 289 I CA -0.499 60.769 61.300 -0.053 0.000 1.336 289 I CB 0.775 38.725 38.000 -0.082 0.000 1.407 289 I HN -0.124 nan 8.210 nan 0.000 0.497 290 I N 7.163 127.694 120.570 -0.065 0.000 2.377 290 I HA 0.233 4.810 4.170 0.679 0.000 0.293 290 I C -0.226 175.848 176.117 -0.071 0.000 0.987 290 I CA -0.901 60.364 61.300 -0.057 0.000 1.185 290 I CB 1.510 39.480 38.000 -0.051 0.000 1.341 290 I HN 0.360 nan 8.210 nan 0.000 0.455 291 L N 6.393 127.574 121.223 -0.071 0.000 2.295 291 L HA 0.514 5.261 4.340 0.679 0.000 0.288 291 L C 0.697 177.493 176.870 -0.124 0.000 1.079 291 L CA 0.100 54.891 54.840 -0.082 0.000 0.830 291 L CB 0.409 42.445 42.059 -0.038 0.000 1.200 291 L HN 0.706 nan 8.230 nan 0.000 0.438 292 G N 5.848 114.592 108.800 -0.094 0.000 2.442 292 G HA2 0.454 4.821 3.960 0.679 0.000 0.249 292 G HA3 0.454 4.821 3.960 0.679 0.000 0.249 292 G C -0.512 174.409 174.900 0.035 0.000 1.263 292 G CA -0.456 44.647 45.100 0.004 0.000 0.846 292 G HN 0.616 nan 8.290 nan 0.000 0.555 293 M N 3.224 122.860 119.600 0.060 0.000 2.433 293 M HA 0.329 5.217 4.480 0.679 0.000 0.290 293 M C -2.585 173.782 176.300 0.111 0.000 1.173 293 M CA -1.815 53.504 55.300 0.032 0.000 0.905 293 M CB 3.665 36.123 32.600 -0.237 0.000 1.692 293 M HN 0.285 nan 8.290 nan 0.000 0.462 294 P HA 0.317 nan 4.420 nan 0.000 0.285 294 P C -0.705 176.501 177.300 -0.158 0.000 1.259 294 P CA -0.175 62.687 63.100 -0.396 0.000 0.794 294 P CB 0.728 31.816 31.700 -1.019 0.000 0.940 295 I N 4.273 124.880 120.570 0.063 0.000 3.478 295 I HA 0.224 4.801 4.170 0.679 0.000 0.347 295 I C -0.353 175.947 176.117 0.305 0.000 1.443 295 I CA -0.412 60.963 61.300 0.125 0.000 1.097 295 I CB -0.779 37.280 38.000 0.098 0.000 1.598 295 I HN 0.387 nan 8.210 nan 0.000 0.474 296 Y N -1.222 119.190 120.300 0.187 0.000 2.677 296 Y HA 0.776 5.737 4.550 0.686 0.000 0.334 296 Y C -0.465 175.572 175.900 0.228 0.000 1.196 296 Y CA -1.459 56.762 58.100 0.202 0.000 1.059 296 Y CB 0.514 39.071 38.460 0.161 0.000 1.315 296 Y HN -0.065 nan 8.280 nan 0.000 0.455 297 G N 1.490 110.508 108.800 0.363 0.000 2.416 297 G HA2 0.663 5.031 3.960 0.679 0.000 0.329 297 G HA3 0.663 5.031 3.960 0.679 0.000 0.329 297 G C -1.413 173.688 174.900 0.334 0.000 1.173 297 G CA -1.474 43.823 45.100 0.327 0.000 0.929 297 G HN 0.648 nan 8.290 nan 0.000 0.475 298 R N 0.812 121.449 120.500 0.227 0.000 2.255 298 R HA 0.568 5.315 4.340 0.679 0.000 0.326 298 R C -0.072 176.142 176.300 -0.143 0.000 0.986 298 R CA -0.402 55.708 56.100 0.017 0.000 0.847 298 R CB 1.846 32.129 30.300 -0.029 0.000 1.111 298 R HN 0.570 nan 8.270 nan 0.000 0.452 299 A N 3.515 126.188 122.820 -0.245 0.000 2.303 299 A HA 0.685 5.413 4.320 0.679 0.000 0.317 299 A C -0.932 176.258 177.584 -0.657 0.000 1.149 299 A CA -0.439 51.495 52.037 -0.173 0.000 0.822 299 A CB 0.447 19.559 19.000 0.187 0.000 1.131 299 A HN 0.614 nan 8.150 nan 0.000 0.493 300 F N 1.564 121.481 119.950 -0.055 0.000 2.553 300 F HA 0.450 5.378 4.527 0.669 0.000 0.335 300 F C -0.194 175.631 175.800 0.041 0.000 1.148 300 F CA -0.625 57.271 58.000 -0.173 0.000 0.963 300 F CB 2.104 40.877 39.000 -0.379 0.000 1.217 300 F HN 0.262 nan 8.300 nan 0.000 0.441 301 V N 2.238 122.299 119.914 0.244 0.000 2.427 301 V HA 0.727 5.254 4.120 0.679 0.000 0.286 301 V C 0.479 176.709 176.094 0.225 0.000 1.034 301 V CA -0.760 61.660 62.300 0.201 0.000 0.893 301 V CB 1.078 32.992 31.823 0.151 0.000 0.982 301 V HN 0.995 nan 8.190 nan 0.000 0.452 302 G N 2.959 111.863 108.800 0.173 0.000 2.401 302 G HA2 -0.161 4.206 3.960 0.679 0.000 0.283 302 G HA3 -0.161 4.206 3.960 0.679 0.000 0.283 302 G C -0.085 174.931 174.900 0.194 0.000 1.117 302 G CA 0.335 45.528 45.100 0.153 0.000 1.051 302 G HN 1.031 nan 8.290 nan 0.000 0.510 303 T N -1.010 113.680 114.554 0.227 0.000 2.909 303 T HA 0.538 5.296 4.350 0.679 0.000 0.299 303 T C 0.663 175.511 174.700 0.246 0.000 1.073 303 T CA -0.088 62.145 62.100 0.223 0.000 0.999 303 T CB 1.228 70.238 68.868 0.237 0.000 1.098 303 T HN -0.017 nan 8.240 nan 0.000 0.477 304 D N 1.928 122.406 120.400 0.129 0.000 2.347 304 D HA 0.318 5.366 4.640 0.679 0.000 0.215 304 D C 1.087 177.313 176.300 -0.122 0.000 0.976 304 D CA 1.395 55.438 54.000 0.073 0.000 0.884 304 D CB 0.191 41.004 40.800 0.021 0.000 0.915 304 D HN 0.933 nan 8.370 nan 0.000 0.526 305 G N -0.536 108.169 108.800 -0.159 0.000 2.357 305 G HA2 0.044 4.411 3.960 0.679 0.000 0.289 305 G HA3 0.044 4.411 3.960 0.679 0.000 0.289 305 G C -2.956 171.751 174.900 -0.323 0.000 1.302 305 G CA -1.156 43.720 45.100 -0.373 0.000 0.936 305 G HN -0.239 nan 8.290 nan 0.000 0.513 306 P HA 0.359 nan 4.420 nan 0.000 0.265 306 P C 0.945 178.039 177.300 -0.343 0.000 1.193 306 P CA 2.179 64.958 63.100 -0.536 0.000 0.765 306 P CB 0.760 32.082 31.700 -0.630 0.000 0.823 307 G N 0.982 109.570 108.800 -0.353 0.000 2.176 307 G HA2 -0.210 4.157 3.960 0.679 0.000 0.252 307 G HA3 -0.210 4.157 3.960 0.679 0.000 0.252 307 G C -0.023 174.785 174.900 -0.153 0.000 1.024 307 G CA -0.130 44.837 45.100 -0.222 0.000 0.755 307 G HN 0.463 nan 8.290 nan 0.000 0.507 308 K N -0.028 120.280 120.400 -0.153 0.000 2.208 308 K HA 0.539 5.266 4.320 0.679 0.000 0.247 308 K C -2.392 174.208 176.600 -0.000 0.000 0.953 308 K CA -2.424 53.824 56.287 -0.066 0.000 0.837 308 K CB 1.086 33.557 32.500 -0.049 0.000 1.131 308 K HN -0.094 nan 8.250 nan 0.000 0.431 309 P HA -0.192 nan 4.420 nan 0.000 0.262 309 P C -1.170 176.207 177.300 0.127 0.000 1.126 309 P CA 1.083 64.197 63.100 0.022 0.000 0.755 309 P CB -0.291 31.402 31.700 -0.011 0.000 0.716 310 Y N -0.453 119.858 120.300 0.019 0.000 2.524 310 Y HA 0.616 5.577 4.550 0.684 0.000 0.347 310 Y C 1.128 177.073 175.900 0.075 0.000 1.005 310 Y CA -1.006 57.139 58.100 0.075 0.000 1.025 310 Y CB 0.840 39.393 38.460 0.156 0.000 1.275 310 Y HN 0.182 nan 8.280 nan 0.000 0.460 311 S N 0.871 116.655 115.700 0.141 0.000 2.345 311 S HA 0.053 4.930 4.470 0.679 0.000 0.219 311 S C 0.502 175.147 174.600 0.076 0.000 1.031 311 S CA 1.699 59.930 58.200 0.051 0.000 0.984 311 S CB -0.207 63.041 63.200 0.080 0.000 0.874 311 S HN 0.997 nan 8.310 nan 0.000 0.451 312 T N -0.897 113.809 114.554 0.254 0.000 2.840 312 T HA 0.397 5.154 4.350 0.679 0.000 0.317 312 T C 0.706 175.585 174.700 0.298 0.000 1.401 312 T CA -0.234 62.011 62.100 0.242 0.000 1.028 312 T CB 0.880 69.821 68.868 0.123 0.000 1.317 312 T HN 0.245 nan 8.240 nan 0.000 0.495 313 I N 1.042 121.719 120.570 0.178 0.000 2.830 313 I HA 0.463 5.040 4.170 0.679 0.000 0.263 313 I C 1.285 177.401 176.117 -0.002 0.000 1.230 313 I CA 0.664 61.948 61.300 -0.026 0.000 1.480 313 I CB -1.103 36.809 38.000 -0.147 0.000 1.095 313 I HN 1.025 nan 8.210 nan 0.000 0.455 314 G N 1.704 110.533 108.800 0.048 0.000 2.645 314 G HA2 -0.237 4.131 3.960 0.679 0.000 0.239 314 G HA3 -0.237 4.131 3.960 0.679 0.000 0.239 314 G C -0.385 174.513 174.900 -0.004 0.000 1.331 314 G CA 0.051 45.190 45.100 0.065 0.000 0.890 314 G HN 0.591 nan 8.290 nan 0.000 0.572 315 E N -0.284 119.940 120.200 0.041 0.000 2.405 315 E HA 0.533 5.290 4.350 0.679 0.000 0.253 315 E C 0.748 177.004 176.600 -0.573 0.000 1.257 315 E CA 0.075 56.409 56.400 -0.110 0.000 0.960 315 E CB 0.781 30.510 29.700 0.050 0.000 1.077 315 E HN 1.125 nan 8.360 nan 0.000 0.512 316 G N -0.890 107.343 108.800 -0.945 0.000 2.663 316 G HA2 0.212 4.579 3.960 0.679 0.000 0.299 316 G HA3 0.212 4.579 3.960 0.679 0.000 0.299 316 G C 0.068 174.219 174.900 -1.248 0.000 1.372 316 G CA -0.435 43.628 45.100 -1.729 0.000 0.781 316 G HN 0.345 nan 8.290 nan 0.000 0.491 317 S N -1.116 114.018 115.700 -0.944 0.000 2.355 317 S HA -0.035 4.843 4.470 0.679 0.000 0.222 317 S C 1.271 175.252 174.600 -1.032 0.000 1.031 317 S CA 1.809 59.566 58.200 -0.739 0.000 0.993 317 S CB -0.162 62.750 63.200 -0.481 0.000 0.859 317 S HN 0.624 nan 8.310 nan 0.000 0.453 318 W N 1.089 122.291 121.300 -0.164 0.000 2.701 318 W HA 0.339 5.404 4.660 0.675 0.000 0.254 318 W C 0.414 176.864 176.519 -0.116 0.000 1.017 318 W CA -0.522 56.769 57.345 -0.090 0.000 1.326 318 W CB 0.601 30.047 29.460 -0.024 0.000 0.881 318 W HN 0.184 nan 8.180 nan 0.000 0.647 319 E N -0.180 120.006 120.200 -0.024 0.000 2.408 319 E HA 0.513 5.271 4.350 0.679 0.000 0.275 319 E C -0.540 175.930 176.600 -0.216 0.000 0.935 319 E CA -0.948 55.402 56.400 -0.083 0.000 0.775 319 E CB 1.482 31.162 29.700 -0.033 0.000 1.277 319 E HN -0.303 nan 8.360 nan 0.000 0.455 320 S N 0.329 115.925 115.700 -0.174 0.000 2.558 320 S HA 0.322 5.199 4.470 0.679 0.000 0.293 320 S C 1.153 175.605 174.600 -0.247 0.000 1.292 320 S CA 0.891 58.968 58.200 -0.204 0.000 1.063 320 S CB 0.367 63.506 63.200 -0.102 0.000 0.831 320 S HN 1.055 nan 8.310 nan 0.000 0.499 321 G N 2.172 110.773 108.800 -0.332 0.000 2.162 321 G HA2 -0.256 4.111 3.960 0.679 0.000 0.260 321 G HA3 -0.256 4.111 3.960 0.679 0.000 0.260 321 G C -0.046 174.650 174.900 -0.341 0.000 0.976 321 G CA 0.200 45.120 45.100 -0.299 0.000 0.655 321 G HN 0.668 nan 8.290 nan 0.000 0.533 322 I N -0.884 119.399 120.570 -0.479 0.000 2.499 322 I HA 0.553 5.130 4.170 0.679 0.000 0.288 322 I C -0.576 175.262 176.117 -0.465 0.000 1.048 322 I CA -1.060 60.066 61.300 -0.289 0.000 1.062 322 I CB 1.416 39.324 38.000 -0.154 0.000 1.238 322 I HN 0.079 nan 8.210 nan 0.000 0.426 323 W N 4.110 125.449 121.300 0.064 0.000 2.632 323 W HA 0.398 5.462 4.660 0.674 0.000 0.328 323 W C -0.281 176.300 176.519 0.103 0.000 1.044 323 W CA -0.556 56.803 57.345 0.023 0.000 1.225 323 W CB 1.117 30.547 29.460 -0.051 0.000 1.396 323 W HN 0.297 nan 8.180 nan 0.000 0.499 324 D N 1.658 122.257 120.400 0.331 0.000 2.488 324 D HA -0.153 4.894 4.640 0.679 0.000 0.238 324 D C 0.896 177.321 176.300 0.209 0.000 1.138 324 D CA 0.334 54.502 54.000 0.281 0.000 0.873 324 D CB 0.436 41.383 40.800 0.244 0.000 1.183 324 D HN 0.440 nan 8.370 nan 0.000 0.458 325 Y N 3.942 124.299 120.300 0.095 0.000 2.193 325 Y HA -0.307 4.655 4.550 0.688 0.000 0.285 325 Y C 1.934 177.814 175.900 -0.034 0.000 1.166 325 Y CA 2.055 60.157 58.100 0.004 0.000 1.181 325 Y CB -0.030 38.463 38.460 0.056 0.000 0.976 325 Y HN 0.453 nan 8.280 nan 0.000 0.520 326 K N 0.241 120.492 120.400 -0.249 0.000 2.442 326 K HA -0.057 4.670 4.320 0.679 0.000 0.198 326 K C 1.307 177.750 176.600 -0.261 0.000 1.044 326 K CA 1.532 57.613 56.287 -0.344 0.000 0.948 326 K CB -0.702 31.712 32.500 -0.143 0.000 0.762 326 K HN 0.387 nan 8.250 nan 0.000 0.472 327 V N -1.551 118.248 119.914 -0.191 0.000 3.621 327 V HA 0.326 4.853 4.120 0.679 0.000 0.285 327 V C 0.342 176.270 176.094 -0.276 0.000 1.346 327 V CA -0.512 61.676 62.300 -0.185 0.000 1.104 327 V CB -0.505 31.256 31.823 -0.102 0.000 0.913 327 V HN 0.107 nan 8.190 nan 0.000 0.432 328 L N 2.549 123.559 121.223 -0.355 0.000 2.325 328 L HA 0.616 5.364 4.340 0.679 0.000 0.278 328 L C -2.271 174.417 176.870 -0.304 0.000 1.023 328 L CA -1.974 52.601 54.840 -0.442 0.000 0.811 328 L CB 2.136 43.704 42.059 -0.817 0.000 1.249 328 L HN 0.041 nan 8.230 nan 0.000 0.431 329 P HA 0.228 nan 4.420 nan 0.000 0.279 329 P C -1.340 175.855 177.300 -0.175 0.000 1.252 329 P CA -0.668 62.351 63.100 -0.135 0.000 0.811 329 P CB 0.968 32.694 31.700 0.043 0.000 1.035 330 K N 0.443 120.718 120.400 -0.209 0.000 2.098 330 K HA 0.490 5.217 4.320 0.679 0.000 0.257 330 K C 0.294 176.805 176.600 -0.147 0.000 0.999 330 K CA -0.666 55.487 56.287 -0.223 0.000 0.924 330 K CB 0.698 33.010 32.500 -0.314 0.000 1.028 330 K HN 0.571 nan 8.250 nan 0.000 0.466 331 A N 0.364 123.104 122.820 -0.133 0.000 2.565 331 A HA 0.340 5.067 4.320 0.679 0.000 0.237 331 A C 1.266 178.793 177.584 -0.096 0.000 1.053 331 A CA 1.175 53.154 52.037 -0.097 0.000 0.755 331 A CB -0.820 18.128 19.000 -0.088 0.000 0.980 331 A HN 0.936 nan 8.150 nan 0.000 0.506 332 G N 0.515 109.272 108.800 -0.073 0.000 2.217 332 G HA2 0.173 4.541 3.960 0.679 0.000 0.246 332 G HA3 0.173 4.541 3.960 0.679 0.000 0.246 332 G C 0.470 175.325 174.900 -0.074 0.000 0.990 332 G CA 0.493 45.551 45.100 -0.070 0.000 0.627 332 G HN 2.269 nan 8.290 nan 0.000 0.522 333 A N 0.485 123.263 122.820 -0.070 0.000 2.305 333 A HA 0.856 5.584 4.320 0.679 0.000 0.322 333 A C 0.450 178.033 177.584 -0.002 0.000 1.187 333 A CA 0.758 52.767 52.037 -0.046 0.000 0.825 333 A CB 0.917 19.888 19.000 -0.048 0.000 1.164 333 A HN 1.626 nan 8.150 nan 0.000 0.498 334 T N -0.552 114.019 114.554 0.028 0.000 2.867 334 T HA 0.572 5.329 4.350 0.679 0.000 0.282 334 T C -0.317 174.397 174.700 0.023 0.000 1.000 334 T CA -0.639 61.478 62.100 0.029 0.000 1.042 334 T CB 1.138 70.025 68.868 0.032 0.000 0.973 334 T HN 0.446 nan 8.240 nan 0.000 0.465 335 V N 4.166 124.080 119.914 0.001 0.000 2.432 335 V HA 0.370 4.897 4.120 0.679 0.000 0.271 335 V C 0.176 176.180 176.094 -0.149 0.000 1.046 335 V CA -0.527 61.746 62.300 -0.044 0.000 0.945 335 V CB 0.286 32.110 31.823 0.002 0.000 0.992 335 V HN 0.803 nan 8.190 nan 0.000 0.471 336 I N 3.995 124.360 120.570 -0.343 0.000 2.441 336 I HA 0.414 4.991 4.170 0.679 0.000 0.295 336 I C 0.122 176.017 176.117 -0.369 0.000 0.994 336 I CA -0.227 60.817 61.300 -0.427 0.000 1.144 336 I CB 2.172 39.729 38.000 -0.739 0.000 1.314 336 I HN 0.478 nan 8.210 nan 0.000 0.445 337 T N 3.421 117.866 114.554 -0.182 0.000 2.770 337 T HA 0.176 4.934 4.350 0.679 0.000 0.283 337 T C -0.584 174.098 174.700 -0.031 0.000 0.988 337 T CA -0.386 61.656 62.100 -0.097 0.000 0.957 337 T CB 0.979 69.808 68.868 -0.064 0.000 0.930 337 T HN 0.421 nan 8.240 nan 0.000 0.443 338 D N 2.228 122.634 120.400 0.011 0.000 2.467 338 D HA 0.178 5.226 4.640 0.679 0.000 0.220 338 D C 1.389 177.692 176.300 0.006 0.000 1.103 338 D CA -0.459 53.559 54.000 0.030 0.000 0.886 338 D CB 0.890 41.718 40.800 0.045 0.000 1.025 338 D HN 0.475 nan 8.370 nan 0.000 0.514 339 S N 2.554 118.267 115.700 0.020 0.000 2.423 339 S HA -0.099 4.778 4.470 0.679 0.000 0.231 339 S C 1.892 176.537 174.600 0.075 0.000 1.014 339 S CA 0.724 58.949 58.200 0.042 0.000 0.965 339 S CB 0.023 63.240 63.200 0.029 0.000 0.785 339 S HN 0.376 nan 8.310 nan 0.000 0.495 340 A N 1.873 124.723 122.820 0.050 0.000 1.897 340 A HA 0.502 5.229 4.320 0.679 0.000 0.215 340 A C 2.468 180.130 177.584 0.128 0.000 1.181 340 A CA 1.289 53.353 52.037 0.044 0.000 0.620 340 A CB -1.297 17.712 19.000 0.015 0.000 0.821 340 A HN 0.835 nan 8.150 nan 0.000 0.443 341 A N -1.301 121.569 122.820 0.084 0.000 2.066 341 A HA 0.381 5.109 4.320 0.679 0.000 0.218 341 A C 1.743 179.353 177.584 0.044 0.000 1.157 341 A CA 1.261 53.332 52.037 0.057 0.000 0.670 341 A CB -1.072 17.850 19.000 -0.131 0.000 0.804 341 A HN 1.978 nan 8.150 nan 0.000 0.453 342 G N -1.472 107.363 108.800 0.058 0.000 2.353 342 G HA2 0.263 4.630 3.960 0.679 0.000 0.294 342 G HA3 0.263 4.630 3.960 0.679 0.000 0.294 342 G C -0.009 174.784 174.900 -0.178 0.000 1.077 342 G CA 0.435 45.490 45.100 -0.075 0.000 1.098 342 G HN 1.757 nan 8.290 nan 0.000 0.511 343 A N -0.256 122.468 122.820 -0.159 0.000 2.549 343 A HA 1.026 5.754 4.320 0.679 0.000 0.297 343 A C 0.068 177.616 177.584 -0.061 0.000 1.061 343 A CA 0.341 52.282 52.037 -0.160 0.000 0.690 343 A CB 1.548 20.310 19.000 -0.396 0.000 1.287 343 A HN 1.788 nan 8.150 nan 0.000 0.402 344 T N -0.703 113.826 114.554 -0.041 0.000 2.940 344 T HA 0.858 5.615 4.350 0.679 0.000 0.288 344 T C -0.594 174.155 174.700 0.083 0.000 1.033 344 T CA -0.471 61.585 62.100 -0.073 0.000 1.033 344 T CB 1.233 69.948 68.868 -0.255 0.000 1.079 344 T HN 1.664 nan 8.240 nan 0.000 0.496 345 Y N -1.558 118.711 120.300 -0.052 0.000 2.641 345 Y HA 0.674 5.628 4.550 0.673 0.000 0.333 345 Y C -0.642 175.356 175.900 0.163 0.000 1.174 345 Y CA -1.363 56.786 58.100 0.082 0.000 1.057 345 Y CB 0.706 39.287 38.460 0.203 0.000 1.322 345 Y HN 0.891 nan 8.280 nan 0.000 0.457 346 S N 1.444 117.398 115.700 0.422 0.000 2.578 346 S HA 0.659 5.536 4.470 0.679 0.000 0.283 346 S C -1.503 173.353 174.600 0.426 0.000 1.195 346 S CA -0.494 57.892 58.200 0.309 0.000 1.050 346 S CB 1.513 64.901 63.200 0.314 0.000 1.012 346 S HN 0.844 nan 8.310 nan 0.000 0.511 347 Y N 1.279 121.673 120.300 0.156 0.000 2.386 347 Y HA 0.458 5.415 4.550 0.678 0.000 0.334 347 Y C -1.400 174.556 175.900 0.093 0.000 1.002 347 Y CA -0.970 57.242 58.100 0.187 0.000 1.068 347 Y CB 1.791 40.410 38.460 0.264 0.000 1.203 347 Y HN 0.836 nan 8.280 nan 0.000 0.443 348 D N 3.139 123.204 120.400 -0.557 0.000 2.427 348 D HA 0.151 5.198 4.640 0.679 0.000 0.226 348 D C 0.585 176.469 176.300 -0.693 0.000 1.076 348 D CA 0.070 53.807 54.000 -0.438 0.000 0.849 348 D CB 1.521 42.164 40.800 -0.262 0.000 1.052 348 D HN 0.633 nan 8.370 nan 0.000 0.515 349 S N 1.854 117.323 115.700 -0.385 0.000 2.453 349 S HA -0.152 4.726 4.470 0.679 0.000 0.231 349 S C 1.791 176.339 174.600 -0.086 0.000 1.005 349 S CA 1.059 59.166 58.200 -0.155 0.000 0.949 349 S CB -0.187 63.093 63.200 0.133 0.000 0.774 349 S HN 0.401 nan 8.310 nan 0.000 0.510 350 S N 2.493 118.133 115.700 -0.100 0.000 2.377 350 S HA -0.052 4.826 4.470 0.679 0.000 0.223 350 S C 1.955 176.518 174.600 -0.063 0.000 1.030 350 S CA 0.918 59.084 58.200 -0.057 0.000 0.970 350 S CB -0.925 62.246 63.200 -0.048 0.000 0.830 350 S HN 0.744 nan 8.310 nan 0.000 0.473 351 S N 0.694 116.331 115.700 -0.105 0.000 2.575 351 S HA 0.302 5.179 4.470 0.679 0.000 0.215 351 S C 0.575 175.130 174.600 -0.075 0.000 0.966 351 S CA -0.372 57.782 58.200 -0.077 0.000 0.911 351 S CB -0.593 62.557 63.200 -0.083 0.000 0.780 351 S HN 0.497 nan 8.310 nan 0.000 0.514 352 R N 0.881 121.293 120.500 -0.146 0.000 3.264 352 R HA -0.104 4.643 4.340 0.679 0.000 0.251 352 R C -1.073 175.211 176.300 -0.027 0.000 0.971 352 R CA 0.925 56.977 56.100 -0.081 0.000 0.658 352 R CB -2.620 27.737 30.300 0.095 0.000 1.095 352 R HN 0.434 nan 8.270 nan 0.000 0.443 353 T N 0.957 115.385 114.554 -0.210 0.000 2.792 353 T HA 0.488 5.246 4.350 0.679 0.000 0.280 353 T C 0.009 174.759 174.700 0.083 0.000 0.990 353 T CA -0.601 61.494 62.100 -0.009 0.000 0.960 353 T CB 1.642 70.490 68.868 -0.033 0.000 0.939 353 T HN 0.251 nan 8.240 nan 0.000 0.439 354 M N 5.065 124.856 119.600 0.318 0.000 2.336 354 M HA 0.639 5.526 4.480 0.679 0.000 0.342 354 M C -1.693 174.818 176.300 0.352 0.000 1.128 354 M CA -0.690 54.875 55.300 0.442 0.000 1.016 354 M CB 0.667 33.489 32.600 0.369 0.000 1.665 354 M HN 0.552 nan 8.290 nan 0.000 0.445 355 I N 3.364 124.164 120.570 0.384 0.000 2.439 355 I HA 0.240 4.818 4.170 0.679 0.000 0.285 355 I C -0.514 175.901 176.117 0.497 0.000 1.021 355 I CA -0.599 60.916 61.300 0.359 0.000 1.091 355 I CB 2.106 40.251 38.000 0.241 0.000 1.242 355 I HN 0.668 nan 8.210 nan 0.000 0.439 356 S N 7.492 123.439 115.700 0.412 0.000 2.411 356 S HA 0.565 5.442 4.470 0.679 0.000 0.294 356 S C -0.870 173.954 174.600 0.372 0.000 1.115 356 S CA -0.212 58.219 58.200 0.385 0.000 1.071 356 S CB -0.064 63.323 63.200 0.311 0.000 0.967 356 S HN 0.507 nan 8.310 nan 0.000 0.488 357 Y N 1.214 121.603 120.300 0.150 0.000 2.689 357 Y HA 0.653 5.612 4.550 0.683 0.000 0.333 357 Y C -1.540 174.379 175.900 0.031 0.000 1.208 357 Y CA -1.397 56.733 58.100 0.050 0.000 1.055 357 Y CB 0.593 39.118 38.460 0.109 0.000 1.304 357 Y HN 0.273 nan 8.280 nan 0.000 0.455 358 D N 1.753 122.103 120.400 -0.082 0.000 2.232 358 D HA 0.324 5.371 4.640 0.679 0.000 0.242 358 D C -0.181 175.985 176.300 -0.223 0.000 1.093 358 D CA -0.114 53.764 54.000 -0.203 0.000 0.845 358 D CB 1.787 42.518 40.800 -0.114 0.000 1.124 358 D HN 0.765 nan 8.370 nan 0.000 0.467 359 T N -0.252 114.146 114.554 -0.261 0.000 2.849 359 T HA 0.299 5.056 4.350 0.679 0.000 0.284 359 T C -1.770 172.901 174.700 -0.048 0.000 1.004 359 T CA -1.568 60.492 62.100 -0.066 0.000 1.021 359 T CB 1.443 70.268 68.868 -0.072 0.000 1.013 359 T HN -0.046 nan 8.240 nan 0.000 0.527 360 P HA -0.091 nan 4.420 nan 0.000 0.216 360 P C 0.937 178.247 177.300 0.016 0.000 1.153 360 P CA 1.105 64.219 63.100 0.025 0.000 0.858 360 P CB -0.005 31.741 31.700 0.075 0.000 0.789 361 D N -2.062 118.344 120.400 0.011 0.000 2.277 361 D HA -0.058 4.989 4.640 0.679 0.000 0.208 361 D C 1.746 178.040 176.300 -0.009 0.000 0.962 361 D CA 0.721 54.723 54.000 0.004 0.000 0.865 361 D CB -0.514 40.287 40.800 0.002 0.000 0.939 361 D HN 0.067 nan 8.370 nan 0.000 0.510 362 M N 0.260 119.837 119.600 -0.037 0.000 2.086 362 M HA -0.123 4.765 4.480 0.679 0.000 0.261 362 M C 1.909 178.194 176.300 -0.025 0.000 1.067 362 M CA 1.119 56.388 55.300 -0.052 0.000 1.116 362 M CB -0.294 32.244 32.600 -0.104 0.000 1.348 362 M HN -0.174 nan 8.290 nan 0.000 0.407 363 V N 0.230 120.142 119.914 -0.004 0.000 2.332 363 V HA -0.313 4.215 4.120 0.679 0.000 0.248 363 V C 2.369 178.496 176.094 0.055 0.000 1.055 363 V CA 2.092 64.421 62.300 0.048 0.000 1.038 363 V CB -0.779 31.105 31.823 0.102 0.000 0.651 363 V HN 0.467 nan 8.190 nan 0.000 0.450 364 R N -0.272 120.255 120.500 0.045 0.000 2.091 364 R HA -0.170 4.578 4.340 0.679 0.000 0.238 364 R C 2.390 178.720 176.300 0.051 0.000 1.136 364 R CA 2.028 58.157 56.100 0.048 0.000 0.959 364 R CB -0.821 29.503 30.300 0.039 0.000 0.856 364 R HN 0.506 nan 8.270 nan 0.000 0.437 365 T N 0.989 115.566 114.554 0.039 0.000 2.788 365 T HA -0.115 4.642 4.350 0.679 0.000 0.268 365 T C 1.646 176.390 174.700 0.074 0.000 1.044 365 T CA 1.231 63.363 62.100 0.052 0.000 1.139 365 T CB -0.017 68.868 68.868 0.027 0.000 0.867 365 T HN 0.284 nan 8.240 nan 0.000 0.454 366 K N 0.483 120.908 120.400 0.041 0.000 2.057 366 K HA 0.003 4.731 4.320 0.679 0.000 0.206 366 K C 2.333 179.011 176.600 0.130 0.000 1.050 366 K CA 0.795 57.115 56.287 0.056 0.000 0.935 366 K CB -0.339 32.156 32.500 -0.010 0.000 0.715 366 K HN 0.143 nan 8.250 nan 0.000 0.439 367 V N 0.910 120.877 119.914 0.089 0.000 2.343 367 V HA -0.249 4.278 4.120 0.679 0.000 0.247 367 V C 2.405 178.546 176.094 0.079 0.000 1.051 367 V CA 1.949 64.296 62.300 0.079 0.000 1.036 367 V CB -0.317 31.550 31.823 0.072 0.000 0.654 367 V HN 0.360 nan 8.190 nan 0.000 0.451 368 S N -1.087 114.669 115.700 0.093 0.000 2.368 368 S HA -0.257 4.621 4.470 0.679 0.000 0.225 368 S C 2.019 176.686 174.600 0.111 0.000 1.030 368 S CA 1.953 60.205 58.200 0.087 0.000 0.999 368 S CB -0.452 62.801 63.200 0.089 0.000 0.844 368 S HN 0.705 nan 8.310 nan 0.000 0.459 369 Y N 2.080 122.404 120.300 0.040 0.000 2.128 369 Y HA -0.084 4.916 4.550 0.749 0.000 0.284 369 Y C 2.362 178.280 175.900 0.030 0.000 1.154 369 Y CA 1.551 59.683 58.100 0.055 0.000 1.149 369 Y CB -1.025 37.465 38.460 0.050 0.000 0.976 369 Y HN 0.287 nan 8.280 nan 0.000 0.505 370 A N 0.801 123.579 122.820 -0.069 0.000 1.908 370 A HA -0.209 4.519 4.320 0.679 0.000 0.218 370 A C 2.248 179.740 177.584 -0.154 0.000 1.181 370 A CA 2.030 53.966 52.037 -0.168 0.000 0.627 370 A CB -0.651 18.345 19.000 -0.006 0.000 0.818 370 A HN 0.559 nan 8.150 nan 0.000 0.445 371 K N -0.956 119.401 120.400 -0.072 0.000 2.063 371 K HA -0.133 4.595 4.320 0.679 0.000 0.208 371 K C 2.119 178.672 176.600 -0.077 0.000 1.048 371 K CA 1.153 57.410 56.287 -0.050 0.000 0.928 371 K CB -0.509 31.985 32.500 -0.010 0.000 0.713 371 K HN 0.493 nan 8.250 nan 0.000 0.442 372 G N 1.115 109.855 108.800 -0.100 0.000 2.450 372 G HA2 -0.212 4.155 3.960 0.679 0.000 0.220 372 G HA3 -0.212 4.155 3.960 0.679 0.000 0.220 372 G C 1.345 176.164 174.900 -0.135 0.000 1.130 372 G CA 0.556 45.598 45.100 -0.098 0.000 0.760 372 G HN 0.149 nan 8.290 nan 0.000 0.557 373 L N -0.017 121.072 121.223 -0.223 0.000 2.567 373 L HA 0.273 5.020 4.340 0.679 0.000 0.225 373 L C 1.903 178.697 176.870 -0.126 0.000 1.119 373 L CA 0.352 55.071 54.840 -0.202 0.000 0.871 373 L CB 0.142 42.005 42.059 -0.327 0.000 1.036 373 L HN 0.340 nan 8.230 nan 0.000 0.459 374 G N 1.087 109.825 108.800 -0.104 0.000 2.221 374 G HA2 -0.269 4.098 3.960 0.679 0.000 0.265 374 G HA3 -0.269 4.098 3.960 0.679 0.000 0.265 374 G C 0.263 175.127 174.900 -0.060 0.000 1.041 374 G CA -0.080 44.980 45.100 -0.065 0.000 0.807 374 G HN 0.225 nan 8.290 nan 0.000 0.502 375 L N -0.822 120.353 121.223 -0.080 0.000 2.476 375 L HA 0.425 5.173 4.340 0.679 0.000 0.264 375 L C 1.986 178.834 176.870 -0.036 0.000 1.224 375 L CA 0.341 55.144 54.840 -0.062 0.000 0.821 375 L CB 0.296 42.311 42.059 -0.073 0.000 1.101 375 L HN 0.179 nan 8.230 nan 0.000 0.488 376 G N -0.273 108.510 108.800 -0.028 0.000 2.712 376 G HA2 0.410 4.777 3.960 0.679 0.000 0.212 376 G HA3 0.410 4.777 3.960 0.679 0.000 0.212 376 G C 0.538 175.437 174.900 -0.001 0.000 1.142 376 G CA 0.675 45.767 45.100 -0.014 0.000 0.789 376 G HN 0.966 nan 8.290 nan 0.000 0.535 377 G N -1.266 107.531 108.800 -0.004 0.000 2.368 377 G HA2 0.381 4.748 3.960 0.679 0.000 0.269 377 G HA3 0.381 4.748 3.960 0.679 0.000 0.269 377 G C -1.245 173.652 174.900 -0.005 0.000 1.291 377 G CA -0.035 45.076 45.100 0.018 0.000 0.903 377 G HN 0.466 nan 8.290 nan 0.000 0.483 378 S N 0.082 115.787 115.700 0.007 0.000 2.566 378 S HA 0.835 5.712 4.470 0.679 0.000 0.298 378 S C -0.347 174.198 174.600 -0.092 0.000 1.083 378 S CA -0.560 57.588 58.200 -0.088 0.000 0.978 378 S CB 1.745 64.902 63.200 -0.070 0.000 1.073 378 S HN 0.834 nan 8.310 nan 0.000 0.491 379 M N 2.442 121.896 119.600 -0.243 0.000 2.550 379 M HA 0.638 5.526 4.480 0.679 0.000 0.292 379 M C -2.398 173.741 176.300 -0.270 0.000 1.221 379 M CA -0.603 54.650 55.300 -0.079 0.000 0.873 379 M CB 1.509 34.153 32.600 0.073 0.000 1.727 379 M HN 0.680 nan 8.290 nan 0.000 0.459 380 F N 2.706 122.817 119.950 0.269 0.000 2.565 380 F HA 0.554 5.497 4.527 0.693 0.000 0.313 380 F C -1.028 175.017 175.800 0.408 0.000 1.091 380 F CA -0.476 57.685 58.000 0.269 0.000 0.915 380 F CB 1.732 40.810 39.000 0.131 0.000 1.208 380 F HN 0.558 nan 8.300 nan 0.000 0.453 381 W N 4.792 126.281 121.300 0.316 0.000 2.475 381 W HA 0.546 5.613 4.660 0.679 0.000 0.320 381 W C -1.449 175.152 176.519 0.136 0.000 1.022 381 W CA -0.706 56.727 57.345 0.148 0.000 1.240 381 W CB 1.790 31.168 29.460 -0.138 0.000 1.328 381 W HN 0.735 nan 8.180 nan 0.000 0.439 382 E N 2.953 122.978 120.200 -0.292 0.000 2.445 382 E HA 0.678 5.436 4.350 0.679 0.000 0.273 382 E C 0.411 176.761 176.600 -0.416 0.000 0.961 382 E CA -0.498 55.541 56.400 -0.602 0.000 0.807 382 E CB 0.831 29.619 29.700 -1.521 0.000 1.362 382 E HN 0.148 nan 8.360 nan 0.000 0.453 383 A N 0.814 123.373 122.820 -0.436 0.000 1.908 383 A HA -0.203 4.524 4.320 0.679 0.000 0.218 383 A C 2.079 179.161 177.584 -0.836 0.000 1.181 383 A CA 2.610 54.398 52.037 -0.416 0.000 0.627 383 A CB -1.418 17.502 19.000 -0.134 0.000 0.818 383 A HN 0.756 nan 8.150 nan 0.000 0.445 384 S N -0.212 114.796 115.700 -1.153 0.000 2.423 384 S HA 0.152 5.030 4.470 0.679 0.000 0.231 384 S C 1.768 175.941 174.600 -0.712 0.000 1.014 384 S CA 1.114 58.375 58.200 -1.566 0.000 0.965 384 S CB -0.432 62.140 63.200 -1.046 0.000 0.785 384 S HN 0.931 nan 8.310 nan 0.000 0.495 385 A N 0.692 123.275 122.820 -0.396 0.000 2.251 385 A HA 0.243 4.971 4.320 0.679 0.000 0.209 385 A C 0.713 178.293 177.584 -0.006 0.000 1.187 385 A CA 0.078 52.059 52.037 -0.093 0.000 0.823 385 A CB -0.391 18.635 19.000 0.044 0.000 0.846 385 A HN 0.484 nan 8.150 nan 0.000 0.486 386 D N 0.789 121.142 120.400 -0.079 0.000 2.362 386 D HA 0.241 5.288 4.640 0.679 0.000 0.242 386 D C 0.241 176.575 176.300 0.057 0.000 1.132 386 D CA 0.128 54.170 54.000 0.070 0.000 0.907 386 D CB 0.622 41.395 40.800 -0.044 0.000 1.195 386 D HN 0.212 nan 8.370 nan 0.000 0.429 387 K N 0.217 120.685 120.400 0.114 0.000 2.120 387 K HA 0.276 5.004 4.320 0.679 0.000 0.245 387 K C 0.431 177.057 176.600 0.043 0.000 1.024 387 K CA -0.413 55.876 56.287 0.004 0.000 0.906 387 K CB 0.572 33.034 32.500 -0.064 0.000 1.051 387 K HN 0.560 nan 8.250 nan 0.000 0.491 388 T N -2.042 112.525 114.554 0.022 0.000 2.912 388 T HA 0.577 5.334 4.350 0.679 0.000 0.280 388 T C 0.790 175.502 174.700 0.021 0.000 0.989 388 T CA -0.158 61.958 62.100 0.027 0.000 0.995 388 T CB 1.332 70.214 68.868 0.024 0.000 1.077 388 T HN 0.821 nan 8.240 nan 0.000 0.531 389 G N 1.269 110.078 108.800 0.015 0.000 2.578 389 G HA2 -0.327 4.040 3.960 0.679 0.000 0.275 389 G HA3 -0.327 4.040 3.960 0.679 0.000 0.275 389 G C 1.130 176.040 174.900 0.017 0.000 1.271 389 G CA 1.358 46.465 45.100 0.012 0.000 0.941 389 G HN 1.992 nan 8.290 nan 0.000 0.564 390 S N -0.815 114.896 115.700 0.019 0.000 2.423 390 S HA -0.041 4.837 4.470 0.679 0.000 0.231 390 S C 1.498 176.124 174.600 0.044 0.000 1.014 390 S CA 2.003 60.217 58.200 0.024 0.000 0.965 390 S CB -0.005 63.208 63.200 0.021 0.000 0.785 390 S HN 0.559 nan 8.310 nan 0.000 0.495 391 D N 1.932 122.369 120.400 0.061 0.000 2.363 391 D HA 0.121 5.169 4.640 0.679 0.000 0.226 391 D C 0.599 177.009 176.300 0.182 0.000 1.020 391 D CA 0.264 54.336 54.000 0.120 0.000 0.892 391 D CB -0.195 40.669 40.800 0.107 0.000 0.900 391 D HN 0.454 nan 8.370 nan 0.000 0.531 392 S N 0.320 116.080 115.700 0.100 0.000 2.544 392 S HA 0.002 4.880 4.470 0.679 0.000 0.290 392 S C 1.607 176.194 174.600 -0.022 0.000 1.276 392 S CA -0.388 57.850 58.200 0.064 0.000 1.075 392 S CB 0.338 63.536 63.200 -0.005 0.000 0.849 392 S HN 0.134 nan 8.310 nan 0.000 0.494 393 L N 5.452 126.591 121.223 -0.139 0.000 2.109 393 L HA -0.073 4.675 4.340 0.679 0.000 0.207 393 L C 2.213 178.784 176.870 -0.498 0.000 1.086 393 L CA 1.067 55.712 54.840 -0.324 0.000 0.760 393 L CB -0.489 41.278 42.059 -0.488 0.000 0.910 393 L HN 0.720 nan 8.230 nan 0.000 0.437 394 I N 0.185 120.359 120.570 -0.660 0.000 2.179 394 I HA -0.214 4.363 4.170 0.679 0.000 0.242 394 I C 2.637 178.653 176.117 -0.169 0.000 1.088 394 I CA 1.584 62.560 61.300 -0.541 0.000 1.357 394 I CB -0.804 36.966 38.000 -0.383 0.000 1.051 394 I HN 0.257 nan 8.210 nan 0.000 0.409 395 G N -0.071 108.658 108.800 -0.119 0.000 2.402 395 G HA2 -0.200 4.167 3.960 0.679 0.000 0.216 395 G HA3 -0.200 4.167 3.960 0.679 0.000 0.216 395 G C 1.653 176.544 174.900 -0.016 0.000 1.162 395 G CA 1.246 46.314 45.100 -0.052 0.000 0.777 395 G HN 0.268 nan 8.290 nan 0.000 0.539 396 T N 1.797 116.344 114.554 -0.012 0.000 2.665 396 T HA -0.091 4.666 4.350 0.679 0.000 0.268 396 T C 2.808 177.546 174.700 0.064 0.000 1.035 396 T CA 1.737 63.852 62.100 0.025 0.000 1.151 396 T CB -0.436 68.448 68.868 0.026 0.000 0.862 396 T HN 0.381 nan 8.240 nan 0.000 0.438 397 A N 1.177 124.065 122.820 0.113 0.000 1.883 397 A HA -0.054 4.673 4.320 0.679 0.000 0.217 397 A C 2.257 179.922 177.584 0.134 0.000 1.186 397 A CA 1.483 53.638 52.037 0.196 0.000 0.624 397 A CB -0.899 18.360 19.000 0.432 0.000 0.822 397 A HN 0.399 nan 8.150 nan 0.000 0.444 398 L N 0.015 121.297 121.223 0.099 0.000 2.017 398 L HA -0.107 4.640 4.340 0.679 0.000 0.208 398 L C 2.582 179.480 176.870 0.048 0.000 1.073 398 L CA 2.539 57.418 54.840 0.065 0.000 0.745 398 L CB -0.834 41.219 42.059 -0.010 0.000 0.894 398 L HN 0.315 nan 8.230 nan 0.000 0.432 399 S N -0.809 114.911 115.700 0.032 0.000 2.374 399 S HA -0.211 4.667 4.470 0.679 0.000 0.227 399 S C 2.000 176.623 174.600 0.039 0.000 1.037 399 S CA 1.639 59.856 58.200 0.029 0.000 1.024 399 S CB -0.401 62.812 63.200 0.022 0.000 0.861 399 S HN 0.584 nan 8.310 nan 0.000 0.456 400 S N 1.031 116.762 115.700 0.051 0.000 2.383 400 S HA 0.093 4.970 4.470 0.679 0.000 0.227 400 S C 1.851 176.484 174.600 0.054 0.000 1.026 400 S CA 0.946 59.178 58.200 0.053 0.000 0.981 400 S CB -0.243 62.994 63.200 0.062 0.000 0.818 400 S HN 0.435 nan 8.310 nan 0.000 0.472 401 M N 0.375 120.015 119.600 0.066 0.000 2.254 401 M HA 0.112 5.000 4.480 0.679 0.000 0.265 401 M C 1.684 178.019 176.300 0.058 0.000 1.066 401 M CA 1.079 56.419 55.300 0.066 0.000 1.123 401 M CB -0.327 32.327 32.600 0.090 0.000 1.388 401 M HN 0.542 nan 8.290 nan 0.000 0.425 402 G N 0.212 109.046 108.800 0.056 0.000 2.846 402 G HA2 -0.216 4.151 3.960 0.679 0.000 0.225 402 G HA3 -0.216 4.151 3.960 0.679 0.000 0.225 402 G C -0.172 174.766 174.900 0.063 0.000 1.285 402 G CA -0.116 45.013 45.100 0.049 0.000 1.055 402 G HN 0.561 nan 8.290 nan 0.000 0.579 403 S N 0.285 116.026 115.700 0.068 0.000 2.632 403 S HA 0.597 5.474 4.470 0.679 0.000 0.271 403 S C -0.074 174.616 174.600 0.150 0.000 1.260 403 S CA 0.232 58.484 58.200 0.088 0.000 1.010 403 S CB 1.661 64.900 63.200 0.065 0.000 0.965 403 S HN 1.168 nan 8.310 nan 0.000 0.534 404 H N 0.920 120.007 119.070 0.029 0.000 2.610 404 H HA 0.309 5.271 4.556 0.677 0.000 0.336 404 H C -0.259 175.091 175.328 0.036 0.000 1.087 404 H CA -0.139 55.931 56.048 0.037 0.000 1.405 404 H CB 0.643 30.422 29.762 0.027 0.000 1.460 404 H HN 0.865 nan 8.280 nan 0.000 0.538 405 D N 1.956 122.259 120.400 -0.162 0.000 2.772 405 D HA -0.137 4.910 4.640 0.679 0.000 0.227 405 D C 0.663 176.871 176.300 -0.154 0.000 1.114 405 D CA 1.119 55.028 54.000 -0.152 0.000 0.832 405 D CB 0.553 41.263 40.800 -0.150 0.000 1.154 405 D HN 0.546 nan 8.370 nan 0.000 0.514 406 S N 1.513 117.178 115.700 -0.059 0.000 2.562 406 S HA -0.028 4.850 4.470 0.679 0.000 0.221 406 S C 0.724 175.301 174.600 -0.038 0.000 0.975 406 S CA -0.283 57.896 58.200 -0.036 0.000 0.918 406 S CB -0.336 62.858 63.200 -0.011 0.000 0.772 406 S HN 0.464 nan 8.310 nan 0.000 0.531 407 T N 4.212 118.740 114.554 -0.043 0.000 2.822 407 T HA 0.044 4.801 4.350 0.679 0.000 0.288 407 T C 0.045 174.735 174.700 -0.017 0.000 0.991 407 T CA 0.262 62.348 62.100 -0.023 0.000 1.176 407 T CB 0.165 69.029 68.868 -0.005 0.000 0.951 407 T HN 0.358 nan 8.240 nan 0.000 0.526 408 Q N 3.030 122.845 119.800 0.025 0.000 2.299 408 Q HA 0.200 4.947 4.340 0.679 0.000 0.246 408 Q C 0.684 176.761 176.000 0.128 0.000 0.935 408 Q CA -0.598 55.234 55.803 0.049 0.000 0.887 408 Q CB 0.714 29.487 28.738 0.059 0.000 1.223 408 Q HN 0.779 nan 8.270 nan 0.000 0.439 409 N N 0.109 118.832 118.700 0.039 0.000 2.327 409 N HA 0.109 5.256 4.740 0.679 0.000 0.257 409 N C -0.612 174.807 175.510 -0.151 0.000 1.281 409 N CA -0.546 52.509 53.050 0.008 0.000 0.942 409 N CB 0.337 38.781 38.487 -0.072 0.000 1.199 409 N HN 0.523 nan 8.380 nan 0.000 0.532 410 C N 0.086 119.162 119.300 -0.373 0.000 2.329 410 C HA 0.550 5.418 4.460 0.679 0.000 0.329 410 C C 0.469 175.406 174.990 -0.090 0.000 1.275 410 C CA -0.791 57.889 59.018 -0.563 0.000 1.726 410 C CB -1.212 25.889 27.740 -1.065 0.000 2.291 410 C HN 0.684 nan 8.230 nan 0.000 0.514 411 L N 4.815 125.994 121.223 -0.072 0.000 3.168 411 L HA 0.296 5.044 4.340 0.679 0.000 0.277 411 L C 0.617 177.595 176.870 0.181 0.000 1.245 411 L CA 0.309 55.236 54.840 0.145 0.000 1.035 411 L CB 0.120 42.207 42.059 0.048 0.000 1.399 411 L HN 0.690 nan 8.230 nan 0.000 0.580 412 S N -0.011 115.624 115.700 -0.108 0.000 2.733 412 S HA 0.500 5.378 4.470 0.679 0.000 0.307 412 S C -1.083 173.276 174.600 -0.401 0.000 1.127 412 S CA -0.182 57.944 58.200 -0.123 0.000 1.097 412 S CB 0.415 63.547 63.200 -0.112 0.000 1.003 412 S HN 0.236 nan 8.310 nan 0.000 0.477 413 Y N 5.382 125.778 120.300 0.160 0.000 2.511 413 Y HA 0.343 5.301 4.550 0.679 0.000 0.356 413 Y C -1.807 174.137 175.900 0.073 0.000 1.002 413 Y CA -1.638 56.555 58.100 0.156 0.000 1.127 413 Y CB 1.225 39.765 38.460 0.133 0.000 1.137 413 Y HN 0.506 nan 8.280 nan 0.000 0.652 414 P HA -0.122 nan 4.420 nan 0.000 0.230 414 P C 0.646 177.934 177.300 -0.019 0.000 1.158 414 P CA 1.252 64.397 63.100 0.074 0.000 0.769 414 P CB 0.551 32.319 31.700 0.113 0.000 0.807 415 N N -0.267 118.357 118.700 -0.127 0.000 2.203 415 N HA 0.017 5.165 4.740 0.679 0.000 0.207 415 N C -0.080 175.332 175.510 -0.163 0.000 1.130 415 N CA -0.111 52.748 53.050 -0.318 0.000 0.861 415 N CB 0.329 38.271 38.487 -0.909 0.000 1.005 415 N HN -0.078 nan 8.380 nan 0.000 0.507 416 S N 1.135 116.810 115.700 -0.043 0.000 2.533 416 S HA 0.017 4.894 4.470 0.679 0.000 0.282 416 S C 1.399 175.923 174.600 -0.126 0.000 1.304 416 S CA -0.358 57.815 58.200 -0.045 0.000 1.063 416 S CB 0.868 64.095 63.200 0.044 0.000 0.881 416 S HN 0.436 nan 8.310 nan 0.000 0.493 417 K N 3.606 123.853 120.400 -0.255 0.000 2.439 417 K HA 0.010 4.737 4.320 0.679 0.000 0.197 417 K C -0.521 175.797 176.600 -0.469 0.000 1.041 417 K CA 0.735 56.789 56.287 -0.387 0.000 0.970 417 K CB -0.175 32.021 32.500 -0.508 0.000 0.773 417 K HN 0.472 nan 8.250 nan 0.000 0.479 418 F N 2.752 122.653 119.950 -0.082 0.000 2.404 418 F HA 0.175 5.109 4.527 0.679 0.000 0.358 418 F C 0.814 176.535 175.800 -0.131 0.000 1.120 418 F CA -1.075 56.854 58.000 -0.120 0.000 1.144 418 F CB 1.219 40.111 39.000 -0.180 0.000 1.133 418 F HN -0.087 nan 8.300 nan 0.000 0.495 419 D N 1.692 122.124 120.400 0.052 0.000 2.123 419 D HA -0.200 4.847 4.640 0.679 0.000 0.196 419 D C 1.879 178.155 176.300 -0.041 0.000 0.992 419 D CA 1.575 55.574 54.000 -0.002 0.000 0.833 419 D CB -0.142 40.660 40.800 0.003 0.000 0.954 419 D HN 0.520 nan 8.370 nan 0.000 0.455 420 N N 1.350 119.998 118.700 -0.086 0.000 2.188 420 N HA -0.158 4.990 4.740 0.679 0.000 0.184 420 N C 1.782 177.148 175.510 -0.239 0.000 1.018 420 N CA 0.742 53.692 53.050 -0.166 0.000 0.858 420 N CB -0.633 37.704 38.487 -0.249 0.000 0.989 420 N HN 0.178 nan 8.380 nan 0.000 0.426 421 I N 1.953 122.367 120.570 -0.261 0.000 2.252 421 I HA -0.195 4.383 4.170 0.679 0.000 0.245 421 I C 2.369 178.365 176.117 -0.201 0.000 1.102 421 I CA 1.207 62.266 61.300 -0.401 0.000 1.385 421 I CB -0.923 36.887 38.000 -0.316 0.000 1.064 421 I HN 0.432 nan 8.210 nan 0.000 0.414 422 K N 1.103 121.467 120.400 -0.060 0.000 2.209 422 K HA -0.148 4.580 4.320 0.679 0.000 0.204 422 K C 1.075 177.685 176.600 0.017 0.000 1.048 422 K CA 1.740 58.038 56.287 0.019 0.000 0.940 422 K CB -0.537 31.973 32.500 0.017 0.000 0.729 422 K HN 0.378 nan 8.250 nan 0.000 0.451 423 N N 0.805 119.490 118.700 -0.026 0.000 2.314 423 N HA -0.007 5.140 4.740 0.679 0.000 0.200 423 N C -0.634 174.875 175.510 -0.001 0.000 1.135 423 N CA 0.032 53.077 53.050 -0.008 0.000 0.835 423 N CB 0.552 39.028 38.487 -0.019 0.000 0.989 423 N HN 0.159 nan 8.380 nan 0.000 0.478 424 S N 0.839 116.526 115.700 -0.023 0.000 3.581 424 S HA -0.201 4.676 4.470 0.679 0.000 0.354 424 S C 0.583 175.231 174.600 0.080 0.000 1.059 424 S CA 0.292 58.545 58.200 0.088 0.000 1.060 424 S CB -1.628 61.721 63.200 0.248 0.000 0.908 424 S HN 0.499 nan 8.310 nan 0.000 0.475 425 L N -1.190 119.988 121.223 -0.075 0.000 3.976 425 L HA -0.260 4.487 4.340 0.679 0.000 0.418 425 L C 0.585 177.449 176.870 -0.010 0.000 1.177 425 L CA 0.689 55.496 54.840 -0.056 0.000 0.968 425 L CB -2.649 39.395 42.059 -0.026 0.000 1.933 425 L HN 0.466 nan 8.230 nan 0.000 0.976 426 S N 0.000 115.701 115.700 0.001 0.000 2.498 426 S HA 0.000 4.877 4.470 0.679 0.000 0.327 426 S CA 0.000 58.206 58.200 0.009 0.000 1.107 426 S CB 0.000 63.213 63.200 0.022 0.000 0.593 426 S HN 0.000 nan 8.310 nan 0.000 0.517