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 2duz_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASRILLNNGA KMPILGLGTW KSPPGQVTEA VKVAIDVGYR HIDCAHVYQN DATA SEQUENCE ENEVGVAIQE KLREQVVKRE ELFIVSKLWC TYHEKGLVKG ACQKTLSDLK DATA SEQUENCE LDYLDLYLIH WPTGFKPGKE FFPLDESGNV VPSDTNILDT WAAMEELVDE DATA SEQUENCE GLVKAIGISN FNHLQVEMIL NKPGLKYKPA VNQIECHPYL TQEKLIQYCQ DATA SEQUENCE SKGIVVTAYS PLGSPDRPWA KPEDPSLLED PRIKAIAAKH NKTTAQVLIR DATA SEQUENCE FPMQRNLVVI PKSVTPERIA ENFKVFDFEL SSQDMTTLLS YNRNWRVCAL DATA SEQUENCE LSCTSHKDYP FHEEF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 1 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 2 S N 0.156 115.819 115.700 -0.061 0.000 2.555 2 S HA 0.153 4.642 4.470 0.031 0.000 0.230 2 S C 0.694 175.283 174.600 -0.017 0.000 0.978 2 S CA 0.722 58.882 58.200 -0.067 0.000 0.934 2 S CB -0.211 62.796 63.200 -0.322 0.000 0.766 2 S HN 0.670 nan 8.310 nan 0.000 0.533 3 R N -0.267 120.212 120.500 -0.036 0.000 2.771 3 R HA 0.652 5.011 4.340 0.031 0.000 0.274 3 R C -1.553 174.709 176.300 -0.064 0.000 0.987 3 R CA -0.736 55.330 56.100 -0.057 0.000 0.908 3 R CB 1.884 32.147 30.300 -0.062 0.000 1.213 3 R HN 0.310 nan 8.270 nan 0.000 0.468 4 I N 2.094 122.607 120.570 -0.095 0.000 2.509 4 I HA 0.283 4.471 4.170 0.031 0.000 0.293 4 I C -1.050 175.015 176.117 -0.086 0.000 1.020 4 I CA -1.252 59.998 61.300 -0.083 0.000 1.088 4 I CB 1.671 39.619 38.000 -0.086 0.000 1.267 4 I HN 0.469 nan 8.210 nan 0.000 0.430 5 L N 8.128 129.316 121.223 -0.058 0.000 2.360 5 L HA 0.396 4.754 4.340 0.031 0.000 0.276 5 L C -0.954 175.892 176.870 -0.040 0.000 1.121 5 L CA 0.338 55.154 54.840 -0.041 0.000 0.845 5 L CB 0.474 42.516 42.059 -0.029 0.000 1.143 5 L HN 0.509 nan 8.230 nan 0.000 0.452 6 L N 4.594 125.802 121.223 -0.026 0.000 2.416 6 L HA 0.337 4.695 4.340 0.031 0.000 0.262 6 L C 1.435 178.304 176.870 -0.001 0.000 1.093 6 L CA -0.316 54.517 54.840 -0.010 0.000 0.801 6 L CB 0.802 42.874 42.059 0.021 0.000 1.191 6 L HN 0.784 nan 8.230 nan 0.000 0.459 7 N N 0.257 118.958 118.700 0.003 0.000 2.571 7 N HA -0.148 4.610 4.740 0.031 0.000 0.189 7 N C 0.528 176.051 175.510 0.021 0.000 1.154 7 N CA 0.399 53.456 53.050 0.010 0.000 0.907 7 N CB -0.187 38.305 38.487 0.009 0.000 0.977 7 N HN 0.692 nan 8.380 nan 0.000 0.449 8 N N -0.072 118.637 118.700 0.015 0.000 2.280 8 N HA 0.090 4.848 4.740 0.031 0.000 0.192 8 N C 1.133 176.639 175.510 -0.007 0.000 1.109 8 N CA 0.562 53.609 53.050 -0.005 0.000 0.855 8 N CB 0.200 38.664 38.487 -0.038 0.000 0.974 8 N HN 0.338 nan 8.380 nan 0.000 0.482 9 G N -0.894 107.908 108.800 0.003 0.000 2.179 9 G HA2 -0.189 3.789 3.960 0.031 0.000 0.260 9 G HA3 -0.189 3.789 3.960 0.031 0.000 0.260 9 G C 0.191 175.096 174.900 0.009 0.000 0.977 9 G CA 0.259 45.360 45.100 0.001 0.000 0.641 9 G HN 0.835 nan 8.290 nan 0.000 0.533 10 A N -0.236 122.601 122.820 0.028 0.000 2.282 10 A HA 0.785 5.123 4.320 0.031 0.000 0.319 10 A C 0.289 177.911 177.584 0.063 0.000 1.121 10 A CA -0.281 51.794 52.037 0.063 0.000 0.836 10 A CB 0.795 19.859 19.000 0.107 0.000 1.146 10 A HN 0.323 nan 8.150 nan 0.000 0.494 11 K N 0.703 121.142 120.400 0.064 0.000 2.159 11 K HA 0.489 4.827 4.320 0.031 0.000 0.266 11 K C -0.847 175.697 176.600 -0.094 0.000 0.975 11 K CA -0.114 56.167 56.287 -0.009 0.000 0.865 11 K CB 1.798 34.289 32.500 -0.014 0.000 1.087 11 K HN 0.750 nan 8.250 nan 0.000 0.446 12 M N 4.278 123.687 119.600 -0.318 0.000 2.167 12 M HA 0.325 4.823 4.480 0.031 0.000 0.333 12 M C -2.536 173.482 176.300 -0.470 0.000 1.030 12 M CA -2.128 52.676 55.300 -0.826 0.000 0.963 12 M CB 1.631 33.638 32.600 -0.988 0.000 1.589 12 M HN 0.195 nan 8.290 nan 0.000 0.431 13 P HA 0.008 nan 4.420 nan 0.000 0.263 13 P C 0.475 177.802 177.300 0.045 0.000 1.195 13 P CA 0.173 63.243 63.100 -0.049 0.000 0.762 13 P CB 0.137 31.907 31.700 0.118 0.000 0.799 14 I N 1.166 121.777 120.570 0.070 0.000 3.291 14 I HA 0.110 4.299 4.170 0.031 0.000 0.279 14 I C 0.105 176.288 176.117 0.110 0.000 1.294 14 I CA 0.776 62.117 61.300 0.068 0.000 1.428 14 I CB -0.058 37.958 38.000 0.027 0.000 1.070 14 I HN 0.091 nan 8.210 nan 0.000 0.478 15 L N 1.988 123.314 121.223 0.171 0.000 2.333 15 L HA 0.883 5.241 4.340 0.031 0.000 0.280 15 L C -0.124 176.854 176.870 0.179 0.000 1.004 15 L CA -0.300 54.604 54.840 0.107 0.000 0.820 15 L CB 1.390 43.435 42.059 -0.024 0.000 1.247 15 L HN 0.125 nan 8.230 nan 0.000 0.416 16 G N 3.660 112.459 108.800 -0.002 0.000 2.605 16 G HA2 0.549 4.528 3.960 0.031 0.000 0.296 16 G HA3 0.549 4.528 3.960 0.031 0.000 0.296 16 G C -1.993 172.980 174.900 0.123 0.000 1.304 16 G CA -0.772 44.188 45.100 -0.233 0.000 0.941 16 G HN 0.619 nan 8.290 nan 0.000 0.475 17 L N 1.380 122.669 121.223 0.110 0.000 2.276 17 L HA 0.704 5.063 4.340 0.031 0.000 0.286 17 L C 0.835 177.715 176.870 0.018 0.000 1.061 17 L CA -0.230 54.612 54.840 0.004 0.000 0.807 17 L CB 0.895 42.808 42.059 -0.243 0.000 1.177 17 L HN 0.632 nan 8.230 nan 0.000 0.429 18 G N 1.914 110.746 108.800 0.054 0.000 2.476 18 G HA2 0.432 4.410 3.960 0.031 0.000 0.269 18 G HA3 0.432 4.410 3.960 0.031 0.000 0.269 18 G C 0.391 175.338 174.900 0.079 0.000 1.195 18 G CA 0.292 45.453 45.100 0.101 0.000 0.843 18 G HN 0.815 nan 8.290 nan 0.000 0.545 19 T N -3.041 111.596 114.554 0.138 0.000 3.087 19 T HA 0.052 4.421 4.350 0.031 0.000 0.283 19 T C 0.144 174.871 174.700 0.046 0.000 0.956 19 T CA -0.489 61.683 62.100 0.120 0.000 0.894 19 T CB -0.067 68.922 68.868 0.202 0.000 1.160 19 T HN 0.452 nan 8.240 nan 0.000 0.532 20 W N 4.073 125.123 121.300 -0.417 0.000 2.308 20 W HA 0.450 5.131 4.660 0.035 0.000 0.324 20 W C 0.471 176.782 176.519 -0.347 0.000 1.387 20 W CA -0.513 56.341 57.345 -0.819 0.000 1.250 20 W CB 0.008 28.837 29.460 -1.052 0.000 1.257 20 W HN 0.416 nan 8.180 nan 0.000 0.554 21 K N 2.223 122.370 120.400 -0.422 0.000 3.548 21 K HA -0.176 4.163 4.320 0.031 0.000 0.296 21 K C 0.186 176.652 176.600 -0.224 0.000 1.324 21 K CA 0.999 57.017 56.287 -0.448 0.000 0.976 21 K CB -1.922 30.117 32.500 -0.768 0.000 1.294 21 K HN 0.380 nan 8.250 nan 0.000 0.464 22 S N 2.623 118.246 115.700 -0.127 0.000 2.455 22 S HA 0.243 4.731 4.470 0.031 0.000 0.278 22 S C -2.117 172.462 174.600 -0.035 0.000 1.216 22 S CA -0.926 57.230 58.200 -0.072 0.000 1.055 22 S CB 0.607 63.784 63.200 -0.038 0.000 0.939 22 S HN 0.004 nan 8.310 nan 0.000 0.494 23 P HA 0.140 nan 4.420 nan 0.000 0.269 23 P C -1.782 175.519 177.300 0.002 0.000 1.209 23 P CA -1.457 61.632 63.100 -0.019 0.000 0.776 23 P CB 0.030 31.713 31.700 -0.028 0.000 0.876 24 P HA -0.143 nan 4.420 nan 0.000 0.218 24 P C 1.439 178.748 177.300 0.015 0.000 1.149 24 P CA 1.713 64.829 63.100 0.026 0.000 0.817 24 P CB -0.471 31.251 31.700 0.035 0.000 0.785 25 G N -0.478 108.326 108.800 0.007 0.000 2.598 25 G HA2 -0.181 3.798 3.960 0.031 0.000 0.215 25 G HA3 -0.181 3.798 3.960 0.031 0.000 0.215 25 G C 1.380 176.278 174.900 -0.004 0.000 1.131 25 G CA 0.405 45.506 45.100 0.002 0.000 0.785 25 G HN 0.360 nan 8.290 nan 0.000 0.539 26 Q N -1.211 118.584 119.800 -0.009 0.000 2.245 26 Q HA 0.266 4.624 4.340 0.031 0.000 0.250 26 Q C 2.131 178.121 176.000 -0.017 0.000 0.830 26 Q CA -0.203 55.590 55.803 -0.015 0.000 0.950 26 Q CB 0.691 29.415 28.738 -0.023 0.000 1.124 26 Q HN 0.222 nan 8.270 nan 0.000 0.502 27 V N 0.699 120.607 119.914 -0.010 0.000 2.626 27 V HA -0.220 3.918 4.120 0.031 0.000 0.252 27 V C 1.771 177.859 176.094 -0.011 0.000 1.067 27 V CA 2.224 64.518 62.300 -0.010 0.000 1.081 27 V CB -0.151 31.678 31.823 0.011 0.000 0.686 27 V HN 0.414 nan 8.190 nan 0.000 0.468 28 T N 0.060 114.611 114.554 -0.005 0.000 2.643 28 T HA -0.223 4.145 4.350 0.031 0.000 0.264 28 T C 1.788 176.478 174.700 -0.016 0.000 1.045 28 T CA 1.983 64.079 62.100 -0.007 0.000 1.155 28 T CB -0.258 68.609 68.868 -0.002 0.000 0.863 28 T HN 0.603 nan 8.240 nan 0.000 0.420 29 E N 1.360 121.550 120.200 -0.017 0.000 2.153 29 E HA -0.054 4.315 4.350 0.031 0.000 0.194 29 E C 2.123 178.702 176.600 -0.035 0.000 0.988 29 E CA 1.287 57.674 56.400 -0.022 0.000 0.811 29 E CB -0.517 29.172 29.700 -0.018 0.000 0.746 29 E HN 0.445 nan 8.360 nan 0.000 0.466 30 A N -0.058 122.737 122.820 -0.042 0.000 1.877 30 A HA -0.133 4.206 4.320 0.031 0.000 0.216 30 A C 2.473 180.001 177.584 -0.092 0.000 1.186 30 A CA 1.659 53.657 52.037 -0.066 0.000 0.620 30 A CB -0.740 18.219 19.000 -0.068 0.000 0.822 30 A HN 0.204 nan 8.150 nan 0.000 0.443 31 V N 0.024 119.895 119.914 -0.071 0.000 2.515 31 V HA -0.232 3.906 4.120 0.031 0.000 0.250 31 V C 2.404 178.458 176.094 -0.066 0.000 1.058 31 V CA 2.197 64.450 62.300 -0.078 0.000 1.064 31 V CB -0.654 31.146 31.823 -0.038 0.000 0.675 31 V HN 0.523 nan 8.190 nan 0.000 0.461 32 K N -0.212 120.161 120.400 -0.046 0.000 2.026 32 K HA -0.131 4.207 4.320 0.031 0.000 0.208 32 K C 2.121 178.699 176.600 -0.038 0.000 1.048 32 K CA 1.424 57.691 56.287 -0.033 0.000 0.929 32 K CB -0.434 32.053 32.500 -0.023 0.000 0.713 32 K HN 0.298 nan 8.250 nan 0.000 0.439 33 V N 1.481 121.368 119.914 -0.045 0.000 2.332 33 V HA -0.305 3.833 4.120 0.031 0.000 0.248 33 V C 2.346 178.409 176.094 -0.053 0.000 1.055 33 V CA 2.107 64.383 62.300 -0.040 0.000 1.038 33 V CB -0.721 31.080 31.823 -0.036 0.000 0.651 33 V HN 0.397 nan 8.190 nan 0.000 0.450 34 A N -0.059 122.688 122.820 -0.122 0.000 1.865 34 A HA -0.213 4.126 4.320 0.031 0.000 0.217 34 A C 2.171 179.748 177.584 -0.013 0.000 1.191 34 A CA 2.185 54.106 52.037 -0.193 0.000 0.623 34 A CB -0.596 18.079 19.000 -0.541 0.000 0.826 34 A HN 0.506 nan 8.150 nan 0.000 0.444 35 I N -0.141 120.412 120.570 -0.030 0.000 2.226 35 I HA -0.253 3.935 4.170 0.031 0.000 0.245 35 I C 1.853 177.955 176.117 -0.026 0.000 1.100 35 I CA 1.510 62.809 61.300 -0.001 0.000 1.374 35 I CB -0.529 37.472 38.000 0.002 0.000 1.057 35 I HN 0.243 nan 8.210 nan 0.000 0.413 36 D N 0.412 120.797 120.400 -0.026 0.000 2.158 36 D HA -0.146 4.513 4.640 0.031 0.000 0.197 36 D C 1.989 178.261 176.300 -0.046 0.000 0.995 36 D CA 1.646 55.630 54.000 -0.027 0.000 0.846 36 D CB -0.121 40.669 40.800 -0.017 0.000 0.941 36 D HN 0.387 nan 8.370 nan 0.000 0.456 37 V N -4.306 115.569 119.914 -0.064 0.000 3.621 37 V HA 0.617 4.755 4.120 0.031 0.000 0.285 37 V C 1.289 177.158 176.094 -0.376 0.000 1.346 37 V CA 0.751 62.985 62.300 -0.109 0.000 1.104 37 V CB 0.571 32.382 31.823 -0.020 0.000 0.913 37 V HN 0.210 nan 8.190 nan 0.000 0.432 38 G N -1.132 107.401 108.800 -0.446 0.000 2.738 38 G HA2 -0.148 3.831 3.960 0.031 0.000 0.195 38 G HA3 -0.148 3.831 3.960 0.031 0.000 0.195 38 G C -0.255 174.254 174.900 -0.653 0.000 1.001 38 G CA -0.195 44.483 45.100 -0.703 0.000 0.759 38 G HN 0.426 nan 8.290 nan 0.000 0.494 39 Y N 1.500 121.419 120.300 -0.635 0.000 2.511 39 Y HA 0.540 5.109 4.550 0.030 0.000 0.332 39 Y C 1.703 177.609 175.900 0.011 0.000 1.177 39 Y CA 0.166 58.179 58.100 -0.144 0.000 1.422 39 Y CB 0.695 39.138 38.460 -0.029 0.000 1.271 39 Y HN -0.014 nan 8.280 nan 0.000 0.550 40 R N 1.135 121.813 120.500 0.295 0.000 2.531 40 R HA 0.072 4.430 4.340 0.031 0.000 0.316 40 R C -0.617 175.893 176.300 0.349 0.000 0.955 40 R CA -0.057 56.193 56.100 0.249 0.000 1.120 40 R CB 0.129 30.545 30.300 0.193 0.000 1.361 40 R HN 0.790 nan 8.270 nan 0.000 0.534 41 H N 0.453 119.691 119.070 0.280 0.000 2.589 41 H HA 0.426 5.001 4.556 0.030 0.000 0.351 41 H C -1.050 174.438 175.328 0.266 0.000 1.074 41 H CA -0.701 55.523 56.048 0.295 0.000 1.203 41 H CB 1.403 31.319 29.762 0.257 0.000 1.558 41 H HN -0.202 nan 8.280 nan 0.000 0.522 42 I N 4.155 124.967 120.570 0.404 0.000 2.465 42 I HA 0.124 4.312 4.170 0.031 0.000 0.291 42 I C -0.451 175.835 176.117 0.282 0.000 1.014 42 I CA -0.611 60.817 61.300 0.213 0.000 1.093 42 I CB 1.443 39.527 38.000 0.140 0.000 1.267 42 I HN 0.730 nan 8.210 nan 0.000 0.431 43 D N 5.173 125.688 120.400 0.191 0.000 2.329 43 D HA 0.536 5.195 4.640 0.031 0.000 0.232 43 D C -0.871 175.565 176.300 0.227 0.000 1.088 43 D CA 0.091 54.230 54.000 0.231 0.000 0.835 43 D CB 0.901 41.833 40.800 0.220 0.000 1.078 43 D HN 0.526 nan 8.370 nan 0.000 0.495 44 C N 2.900 122.296 119.300 0.160 0.000 2.771 44 C HA 1.046 5.524 4.460 0.031 0.000 0.333 44 C C -0.310 174.574 174.990 -0.177 0.000 1.267 44 C CA -0.623 58.454 59.018 0.099 0.000 1.721 44 C CB 0.942 28.725 27.740 0.071 0.000 2.222 44 C HN 0.795 nan 8.230 nan 0.000 0.485 45 A N -0.700 121.872 122.820 -0.413 0.000 2.594 45 A HA 0.582 4.921 4.320 0.031 0.000 0.296 45 A C -0.066 177.328 177.584 -0.317 0.000 1.061 45 A CA -0.252 51.434 52.037 -0.584 0.000 0.689 45 A CB 0.241 18.459 19.000 -1.304 0.000 1.280 45 A HN 1.071 nan 8.150 nan 0.000 0.406 46 H N 1.466 120.425 119.070 -0.185 0.000 2.387 46 H HA -0.099 4.475 4.556 0.030 0.000 0.299 46 H C 1.563 176.762 175.328 -0.214 0.000 1.090 46 H CA 3.028 59.012 56.048 -0.107 0.000 1.332 46 H CB 0.297 30.035 29.762 -0.040 0.000 1.386 46 H HN 0.474 nan 8.280 nan 0.000 0.516 47 V N 0.272 119.854 119.914 -0.552 0.000 3.078 47 V HA -0.187 3.952 4.120 0.031 0.000 0.265 47 V C 1.110 177.038 176.094 -0.276 0.000 1.122 47 V CA 1.222 62.934 62.300 -0.980 0.000 1.141 47 V CB -0.828 30.136 31.823 -1.430 0.000 0.735 47 V HN 0.501 nan 8.190 nan 0.000 0.498 48 Y N -0.036 120.175 120.300 -0.149 0.000 2.544 48 Y HA 0.189 4.758 4.550 0.032 0.000 0.286 48 Y C 1.779 177.711 175.900 0.053 0.000 1.141 48 Y CA -0.321 57.810 58.100 0.052 0.000 1.299 48 Y CB -0.791 37.754 38.460 0.141 0.000 1.030 48 Y HN 0.439 nan 8.280 nan 0.000 0.543 49 Q N 0.195 120.062 119.800 0.112 0.000 2.481 49 Q HA -0.294 4.065 4.340 0.031 0.000 0.258 49 Q C 0.202 176.271 176.000 0.115 0.000 0.961 49 Q CA 1.069 56.931 55.803 0.099 0.000 1.121 49 Q CB -2.122 26.706 28.738 0.151 0.000 1.503 49 Q HN 0.884 nan 8.270 nan 0.000 0.544 50 N N -2.455 116.325 118.700 0.134 0.000 2.167 50 N HA 0.122 4.880 4.740 0.031 0.000 0.234 50 N C 0.569 176.140 175.510 0.102 0.000 1.312 50 N CA -0.360 52.759 53.050 0.115 0.000 0.861 50 N CB 0.480 39.039 38.487 0.120 0.000 1.217 50 N HN 0.112 nan 8.380 nan 0.000 0.504 51 E N 1.404 121.665 120.200 0.103 0.000 2.150 51 E HA -0.156 4.213 4.350 0.031 0.000 0.193 51 E C 0.774 177.411 176.600 0.061 0.000 0.985 51 E CA 1.341 57.791 56.400 0.083 0.000 0.814 51 E CB -0.036 29.716 29.700 0.087 0.000 0.752 51 E HN 0.505 nan 8.360 nan 0.000 0.466 52 N N 1.512 120.251 118.700 0.065 0.000 2.043 52 N HA -0.210 4.548 4.740 0.031 0.000 0.193 52 N C 1.578 177.108 175.510 0.034 0.000 1.037 52 N CA 1.472 54.549 53.050 0.045 0.000 0.851 52 N CB -0.392 38.126 38.487 0.051 0.000 1.027 52 N HN 0.152 nan 8.380 nan 0.000 0.422 53 E N 0.297 120.520 120.200 0.038 0.000 2.072 53 E HA -0.025 4.343 4.350 0.031 0.000 0.191 53 E C 2.073 178.687 176.600 0.024 0.000 0.985 53 E CA 0.547 56.964 56.400 0.029 0.000 0.801 53 E CB -0.319 29.400 29.700 0.031 0.000 0.750 53 E HN 0.074 nan 8.360 nan 0.000 0.452 54 V N 0.814 120.749 119.914 0.036 0.000 2.282 54 V HA -0.279 3.859 4.120 0.031 0.000 0.249 54 V C 2.283 178.386 176.094 0.014 0.000 1.057 54 V CA 2.150 64.468 62.300 0.029 0.000 1.032 54 V CB -1.164 30.689 31.823 0.049 0.000 0.645 54 V HN 0.477 nan 8.190 nan 0.000 0.447 55 G N -0.672 108.135 108.800 0.012 0.000 2.422 55 G HA2 -0.173 3.806 3.960 0.031 0.000 0.218 55 G HA3 -0.173 3.806 3.960 0.031 0.000 0.218 55 G C 1.638 176.534 174.900 -0.006 0.000 1.140 55 G CA 1.018 46.116 45.100 -0.004 0.000 0.775 55 G HN 0.393 nan 8.290 nan 0.000 0.545 56 V N 1.421 121.335 119.914 0.001 0.000 2.392 56 V HA -0.175 3.963 4.120 0.031 0.000 0.249 56 V C 3.278 179.369 176.094 -0.005 0.000 1.059 56 V CA 2.070 64.369 62.300 -0.002 0.000 1.051 56 V CB -0.730 31.095 31.823 0.003 0.000 0.658 56 V HN 0.477 nan 8.190 nan 0.000 0.455 57 A N -0.205 122.612 122.820 -0.005 0.000 1.898 57 A HA -0.116 4.223 4.320 0.031 0.000 0.216 57 A C 2.161 179.738 177.584 -0.010 0.000 1.181 57 A CA 1.663 53.695 52.037 -0.008 0.000 0.620 57 A CB -0.477 18.516 19.000 -0.011 0.000 0.819 57 A HN 0.496 nan 8.150 nan 0.000 0.442 58 I N -0.644 119.919 120.570 -0.011 0.000 2.226 58 I HA -0.284 3.904 4.170 0.031 0.000 0.245 58 I C 2.751 178.856 176.117 -0.020 0.000 1.100 58 I CA 1.827 63.118 61.300 -0.015 0.000 1.374 58 I CB -0.256 37.730 38.000 -0.023 0.000 1.057 58 I HN 0.411 nan 8.210 nan 0.000 0.413 59 Q N 1.156 120.943 119.800 -0.021 0.000 2.119 59 Q HA -0.254 4.104 4.340 0.031 0.000 0.201 59 Q C 1.965 177.956 176.000 -0.014 0.000 0.972 59 Q CA 1.692 57.482 55.803 -0.021 0.000 0.847 59 Q CB -0.152 28.574 28.738 -0.020 0.000 0.903 59 Q HN 0.311 nan 8.270 nan 0.000 0.433 60 E N 0.038 120.232 120.200 -0.011 0.000 2.110 60 E HA -0.146 4.222 4.350 0.031 0.000 0.193 60 E C 1.386 177.981 176.600 -0.008 0.000 0.988 60 E CA 1.271 57.666 56.400 -0.008 0.000 0.804 60 E CB 0.022 29.718 29.700 -0.007 0.000 0.745 60 E HN 0.183 nan 8.360 nan 0.000 0.458 61 K N -0.125 120.270 120.400 -0.008 0.000 2.167 61 K HA 0.032 4.370 4.320 0.031 0.000 0.203 61 K C 2.256 178.853 176.600 -0.005 0.000 1.052 61 K CA 0.492 56.776 56.287 -0.006 0.000 0.956 61 K CB -0.241 32.256 32.500 -0.005 0.000 0.735 61 K HN 0.256 nan 8.250 nan 0.000 0.451 62 L N 0.414 121.631 121.223 -0.009 0.000 2.056 62 L HA -0.078 4.281 4.340 0.031 0.000 0.207 62 L C 2.778 179.644 176.870 -0.006 0.000 1.078 62 L CA 1.098 55.933 54.840 -0.009 0.000 0.749 62 L CB -0.338 41.711 42.059 -0.016 0.000 0.901 62 L HN 0.135 nan 8.230 nan 0.000 0.433 63 R N 0.552 121.047 120.500 -0.008 0.000 2.096 63 R HA -0.169 4.190 4.340 0.031 0.000 0.235 63 R C 1.925 178.223 176.300 -0.004 0.000 1.127 63 R CA 1.444 57.541 56.100 -0.006 0.000 0.968 63 R CB -0.048 30.248 30.300 -0.007 0.000 0.861 63 R HN 0.416 nan 8.270 nan 0.000 0.440 64 E N 0.283 120.481 120.200 -0.004 0.000 2.418 64 E HA -0.134 4.235 4.350 0.031 0.000 0.197 64 E C 0.024 176.623 176.600 -0.001 0.000 1.026 64 E CA 0.302 56.700 56.400 -0.003 0.000 0.862 64 E CB 0.200 29.898 29.700 -0.003 0.000 0.799 64 E HN 0.325 nan 8.360 nan 0.000 0.518 65 Q N -1.084 118.716 119.800 -0.001 0.000 2.502 65 Q HA -0.201 4.158 4.340 0.031 0.000 0.273 65 Q C 0.905 176.906 176.000 0.002 0.000 1.127 65 Q CA 0.180 55.984 55.803 0.001 0.000 0.952 65 Q CB -1.703 27.036 28.738 0.001 0.000 1.333 65 Q HN 0.189 nan 8.270 nan 0.000 0.494 66 V N -1.017 118.898 119.914 0.001 0.000 2.548 66 V HA -0.087 4.052 4.120 0.031 0.000 0.249 66 V C 1.004 177.100 176.094 0.004 0.000 1.055 66 V CA 1.727 64.027 62.300 0.001 0.000 1.065 66 V CB 0.247 32.069 31.823 -0.002 0.000 0.681 66 V HN 0.399 nan 8.190 nan 0.000 0.462 67 V N -3.505 116.413 119.914 0.006 0.000 3.120 67 V HA 0.559 4.697 4.120 0.031 0.000 0.303 67 V C -0.979 175.122 176.094 0.013 0.000 1.238 67 V CA -1.500 60.808 62.300 0.013 0.000 1.008 67 V CB 2.080 33.914 31.823 0.019 0.000 1.064 67 V HN 0.097 nan 8.190 nan 0.000 0.434 68 K N 0.858 121.269 120.400 0.020 0.000 2.098 68 K HA 0.516 4.854 4.320 0.031 0.000 0.261 68 K C 0.783 177.399 176.600 0.026 0.000 0.987 68 K CA -0.804 55.495 56.287 0.021 0.000 0.916 68 K CB 1.668 34.184 32.500 0.026 0.000 1.039 68 K HN 0.774 nan 8.250 nan 0.000 0.455 69 R N 1.568 122.082 120.500 0.023 0.000 2.105 69 R HA -0.155 4.203 4.340 0.031 0.000 0.239 69 R C 1.286 177.624 176.300 0.062 0.000 1.135 69 R CA 1.758 57.867 56.100 0.015 0.000 0.967 69 R CB -0.066 30.236 30.300 0.003 0.000 0.861 69 R HN 0.595 nan 8.270 nan 0.000 0.442 70 E N 0.503 120.756 120.200 0.088 0.000 2.268 70 E HA -0.165 4.203 4.350 0.031 0.000 0.195 70 E C 1.308 177.969 176.600 0.101 0.000 0.995 70 E CA 1.053 57.519 56.400 0.109 0.000 0.836 70 E CB 0.081 29.827 29.700 0.076 0.000 0.763 70 E HN 0.593 nan 8.360 nan 0.000 0.491 71 E N -0.031 120.218 120.200 0.081 0.000 2.435 71 E HA 0.058 4.426 4.350 0.031 0.000 0.195 71 E C 0.457 177.127 176.600 0.116 0.000 1.029 71 E CA -0.019 56.433 56.400 0.086 0.000 0.865 71 E CB 0.345 30.080 29.700 0.059 0.000 0.833 71 E HN 0.127 nan 8.360 nan 0.000 0.510 72 L N 0.802 122.089 121.223 0.107 0.000 2.357 72 L HA 0.328 4.686 4.340 0.031 0.000 0.273 72 L C -0.556 176.414 176.870 0.167 0.000 1.080 72 L CA -0.603 54.310 54.840 0.122 0.000 0.803 72 L CB 0.751 42.836 42.059 0.044 0.000 1.174 72 L HN -0.031 nan 8.230 nan 0.000 0.443 73 F N 4.276 124.267 119.950 0.068 0.000 2.610 73 F HA 0.473 5.018 4.527 0.030 0.000 0.355 73 F C -0.679 175.160 175.800 0.065 0.000 1.140 73 F CA -0.641 57.380 58.000 0.034 0.000 1.037 73 F CB 0.725 39.713 39.000 -0.020 0.000 1.287 73 F HN 0.084 nan 8.300 nan 0.000 0.457 74 I N 6.719 127.224 120.570 -0.108 0.000 2.354 74 I HA 0.423 4.611 4.170 0.031 0.000 0.292 74 I C -0.570 175.510 176.117 -0.062 0.000 0.989 74 I CA -0.989 60.305 61.300 -0.009 0.000 1.188 74 I CB 1.335 39.284 38.000 -0.086 0.000 1.342 74 I HN 0.125 nan 8.210 nan 0.000 0.457 75 V N 5.307 125.282 119.914 0.102 0.000 2.448 75 V HA 0.592 4.731 4.120 0.031 0.000 0.295 75 V C 0.199 176.349 176.094 0.093 0.000 1.025 75 V CA -0.269 62.099 62.300 0.112 0.000 0.859 75 V CB 1.770 33.736 31.823 0.237 0.000 0.988 75 V HN 0.912 nan 8.190 nan 0.000 0.431 76 S N 3.886 119.652 115.700 0.111 0.000 2.851 76 S HA 0.812 5.301 4.470 0.031 0.000 0.317 76 S C -1.333 173.335 174.600 0.114 0.000 1.144 76 S CA -0.780 57.488 58.200 0.113 0.000 0.862 76 S CB 1.933 65.213 63.200 0.133 0.000 1.259 76 S HN 0.736 nan 8.310 nan 0.000 0.564 77 K N 0.769 121.182 120.400 0.021 0.000 2.542 77 K HA 0.409 4.748 4.320 0.031 0.000 0.259 77 K C -1.871 174.634 176.600 -0.159 0.000 0.932 77 K CA -0.744 55.370 56.287 -0.289 0.000 0.820 77 K CB 1.745 33.954 32.500 -0.484 0.000 1.345 77 K HN 0.413 nan 8.250 nan 0.000 0.432 78 L N 3.224 124.203 121.223 -0.408 0.000 2.315 78 L HA 0.267 4.626 4.340 0.031 0.000 0.283 78 L C -0.302 176.712 176.870 0.240 0.000 1.089 78 L CA -0.049 54.740 54.840 -0.084 0.000 0.833 78 L CB 0.270 42.171 42.059 -0.263 0.000 1.170 78 L HN 0.649 nan 8.230 nan 0.000 0.442 79 W N 5.847 127.272 121.300 0.207 0.000 2.161 79 W HA 0.092 4.777 4.660 0.041 0.000 0.344 79 W C 0.827 177.416 176.519 0.116 0.000 1.262 79 W CA -0.867 56.576 57.345 0.163 0.000 1.270 79 W CB 1.330 30.859 29.460 0.115 0.000 1.126 79 W HN 0.674 nan 8.180 nan 0.000 0.598 80 C N 1.497 119.811 119.300 -1.644 0.000 2.410 80 C HA -0.213 4.265 4.460 0.031 0.000 0.281 80 C C 2.444 176.853 174.990 -0.969 0.000 1.318 80 C CA 1.885 59.920 59.018 -1.637 0.000 1.776 80 C CB -1.836 24.210 27.740 -2.823 0.000 1.942 80 C HN 0.738 nan 8.230 nan 0.000 0.508 81 T N -3.335 110.899 114.554 -0.533 0.000 3.194 81 T HA 0.022 4.390 4.350 0.031 0.000 0.251 81 T C 0.465 174.954 174.700 -0.352 0.000 1.132 81 T CA 0.681 62.605 62.100 -0.293 0.000 1.028 81 T CB -0.550 68.227 68.868 -0.152 0.000 0.976 81 T HN 0.641 nan 8.240 nan 0.000 0.535 82 Y N -0.615 119.724 120.300 0.064 0.000 2.719 82 Y HA 0.401 4.968 4.550 0.029 0.000 0.251 82 Y C 1.637 177.641 175.900 0.172 0.000 1.159 82 Y CA -1.347 56.832 58.100 0.131 0.000 1.166 82 Y CB -0.295 38.258 38.460 0.155 0.000 1.219 82 Y HN 0.410 nan 8.280 nan 0.000 0.551 83 H N -0.291 118.814 119.070 0.059 0.000 2.521 83 H HA -0.027 4.540 4.556 0.017 0.000 0.286 83 H C 0.225 175.590 175.328 0.061 0.000 1.034 83 H CA 0.172 56.244 56.048 0.041 0.000 1.278 83 H CB 0.445 30.197 29.762 -0.017 0.000 1.386 83 H HN 0.296 nan 8.280 nan 0.000 0.567 84 E N 1.344 121.654 120.200 0.183 0.000 2.414 84 E HA -0.072 4.296 4.350 0.031 0.000 0.263 84 E C 1.378 178.043 176.600 0.109 0.000 1.000 84 E CA -0.065 56.410 56.400 0.124 0.000 0.914 84 E CB 0.843 30.602 29.700 0.098 0.000 0.948 84 E HN 0.351 nan 8.360 nan 0.000 0.444 85 K N 2.309 122.758 120.400 0.080 0.000 2.113 85 K HA -0.156 4.183 4.320 0.031 0.000 0.208 85 K C 1.581 178.217 176.600 0.059 0.000 1.047 85 K CA 1.930 58.254 56.287 0.060 0.000 0.928 85 K CB -0.374 32.153 32.500 0.045 0.000 0.716 85 K HN 0.497 nan 8.250 nan 0.000 0.446 86 G N 0.161 108.999 108.800 0.063 0.000 2.679 86 G HA2 -0.020 3.958 3.960 0.031 0.000 0.212 86 G HA3 -0.020 3.958 3.960 0.031 0.000 0.212 86 G C 1.190 176.137 174.900 0.078 0.000 1.137 86 G CA 0.550 45.686 45.100 0.059 0.000 0.787 86 G HN 0.304 nan 8.290 nan 0.000 0.534 87 L N -0.318 120.972 121.223 0.111 0.000 2.701 87 L HA 0.171 4.529 4.340 0.031 0.000 0.238 87 L C 2.364 179.323 176.870 0.147 0.000 1.106 87 L CA -0.099 54.840 54.840 0.165 0.000 0.898 87 L CB 0.474 42.688 42.059 0.259 0.000 1.188 87 L HN 0.007 nan 8.230 nan 0.000 0.508 88 V N 0.532 120.512 119.914 0.111 0.000 2.307 88 V HA -0.267 3.871 4.120 0.031 0.000 0.245 88 V C 2.531 178.652 176.094 0.045 0.000 1.045 88 V CA 1.835 64.192 62.300 0.095 0.000 1.024 88 V CB -0.340 31.529 31.823 0.076 0.000 0.651 88 V HN 0.399 nan 8.190 nan 0.000 0.449 89 K N 0.274 120.683 120.400 0.015 0.000 2.002 89 K HA -0.156 4.182 4.320 0.031 0.000 0.209 89 K C 2.189 178.755 176.600 -0.057 0.000 1.048 89 K CA 1.712 57.983 56.287 -0.028 0.000 0.930 89 K CB -0.682 31.803 32.500 -0.025 0.000 0.714 89 K HN 0.483 nan 8.250 nan 0.000 0.438 90 G N 0.329 109.107 108.800 -0.036 0.000 2.442 90 G HA2 -0.276 3.703 3.960 0.031 0.000 0.219 90 G HA3 -0.276 3.703 3.960 0.031 0.000 0.219 90 G C 1.540 176.355 174.900 -0.142 0.000 1.141 90 G CA 1.011 46.075 45.100 -0.059 0.000 0.763 90 G HN 0.457 nan 8.290 nan 0.000 0.554 91 A N -0.149 122.558 122.820 -0.190 0.000 1.902 91 A HA -0.114 4.225 4.320 0.031 0.000 0.217 91 A C 2.596 180.023 177.584 -0.262 0.000 1.181 91 A CA 1.834 53.630 52.037 -0.401 0.000 0.623 91 A CB -1.173 17.526 19.000 -0.503 0.000 0.818 91 A HN 0.534 nan 8.150 nan 0.000 0.443 92 C N -0.838 118.352 119.300 -0.182 0.000 2.440 92 C HA -0.076 4.403 4.460 0.031 0.000 0.278 92 C C 2.729 177.536 174.990 -0.306 0.000 1.295 92 C CA 1.399 60.190 59.018 -0.379 0.000 1.738 92 C CB -1.221 26.226 27.740 -0.488 0.000 1.987 92 C HN 0.626 nan 8.230 nan 0.000 0.492 93 Q N 0.699 120.375 119.800 -0.207 0.000 2.167 93 Q HA -0.174 4.184 4.340 0.031 0.000 0.202 93 Q C 2.150 178.067 176.000 -0.139 0.000 0.970 93 Q CA 1.508 57.218 55.803 -0.155 0.000 0.855 93 Q CB -0.406 28.268 28.738 -0.108 0.000 0.911 93 Q HN 0.645 nan 8.270 nan 0.000 0.438 94 K N 0.674 120.978 120.400 -0.159 0.000 2.026 94 K HA -0.085 4.254 4.320 0.031 0.000 0.208 94 K C 1.987 178.518 176.600 -0.116 0.000 1.048 94 K CA 1.851 58.054 56.287 -0.140 0.000 0.929 94 K CB -0.634 31.736 32.500 -0.217 0.000 0.713 94 K HN 0.010 nan 8.250 nan 0.000 0.439 95 T N 1.267 115.728 114.554 -0.154 0.000 2.708 95 T HA -0.067 4.302 4.350 0.031 0.000 0.266 95 T C 1.721 176.358 174.700 -0.104 0.000 1.037 95 T CA 1.603 63.645 62.100 -0.096 0.000 1.146 95 T CB -0.218 68.588 68.868 -0.103 0.000 0.865 95 T HN 0.134 nan 8.240 nan 0.000 0.435 96 L N 0.578 121.710 121.223 -0.152 0.000 2.046 96 L HA -0.100 4.258 4.340 0.031 0.000 0.208 96 L C 2.883 179.696 176.870 -0.094 0.000 1.077 96 L CA 0.977 55.733 54.840 -0.140 0.000 0.747 96 L CB -0.531 41.435 42.059 -0.156 0.000 0.896 96 L HN 0.215 nan 8.230 nan 0.000 0.432 97 S N -0.312 115.341 115.700 -0.078 0.000 2.356 97 S HA -0.199 4.289 4.470 0.031 0.000 0.223 97 S C 1.565 176.146 174.600 -0.031 0.000 1.032 97 S CA 1.537 59.707 58.200 -0.049 0.000 1.005 97 S CB -0.301 62.874 63.200 -0.041 0.000 0.867 97 S HN 0.435 nan 8.310 nan 0.000 0.449 98 D N 1.497 121.886 120.400 -0.018 0.000 2.097 98 D HA -0.034 4.624 4.640 0.031 0.000 0.195 98 D C 1.731 178.029 176.300 -0.003 0.000 0.989 98 D CA 0.854 54.859 54.000 0.008 0.000 0.827 98 D CB -0.397 40.429 40.800 0.043 0.000 0.966 98 D HN 0.307 nan 8.370 nan 0.000 0.456 99 L N -0.224 120.986 121.223 -0.022 0.000 2.551 99 L HA -0.012 4.347 4.340 0.031 0.000 0.228 99 L C 0.337 177.176 176.870 -0.052 0.000 1.153 99 L CA 0.262 55.081 54.840 -0.035 0.000 0.851 99 L CB -0.382 41.645 42.059 -0.054 0.000 0.959 99 L HN 0.013 nan 8.230 nan 0.000 0.451 100 K N 0.595 120.963 120.400 -0.053 0.000 3.150 100 K HA -0.153 4.186 4.320 0.031 0.000 0.267 100 K C -0.829 175.721 176.600 -0.082 0.000 1.028 100 K CA 0.412 56.666 56.287 -0.055 0.000 0.753 100 K CB -1.454 31.023 32.500 -0.038 0.000 1.288 100 K HN 0.237 nan 8.250 nan 0.000 0.473 101 L N -0.397 120.759 121.223 -0.110 0.000 2.341 101 L HA 0.357 4.716 4.340 0.031 0.000 0.267 101 L C 0.835 177.624 176.870 -0.134 0.000 1.009 101 L CA -0.951 53.789 54.840 -0.166 0.000 0.819 101 L CB 1.645 43.559 42.059 -0.243 0.000 1.323 101 L HN 0.060 nan 8.230 nan 0.000 0.425 102 D N 0.376 120.705 120.400 -0.119 0.000 2.360 102 D HA 0.075 4.733 4.640 0.031 0.000 0.210 102 D C -0.616 175.709 176.300 0.041 0.000 1.047 102 D CA 0.747 54.728 54.000 -0.031 0.000 0.854 102 D CB 0.502 41.324 40.800 0.036 0.000 0.936 102 D HN 0.428 nan 8.370 nan 0.000 0.514 103 Y N -1.480 118.749 120.300 -0.119 0.000 2.609 103 Y HA 0.553 5.121 4.550 0.030 0.000 0.336 103 Y C -1.520 174.278 175.900 -0.170 0.000 1.129 103 Y CA -1.427 56.582 58.100 -0.150 0.000 1.040 103 Y CB 0.745 39.119 38.460 -0.143 0.000 1.310 103 Y HN -0.362 nan 8.280 nan 0.000 0.460 104 L N 2.647 123.823 121.223 -0.078 0.000 2.334 104 L HA 0.376 4.734 4.340 0.031 0.000 0.275 104 L C 0.415 177.244 176.870 -0.068 0.000 1.036 104 L CA -0.638 54.106 54.840 -0.160 0.000 0.807 104 L CB 1.317 43.274 42.059 -0.170 0.000 1.231 104 L HN 0.822 nan 8.230 nan 0.000 0.438 105 D N 1.341 121.574 120.400 -0.278 0.000 2.224 105 D HA 0.027 4.686 4.640 0.031 0.000 0.205 105 D C -0.087 175.955 176.300 -0.430 0.000 0.965 105 D CA 1.348 55.050 54.000 -0.496 0.000 0.852 105 D CB 0.659 40.669 40.800 -1.317 0.000 0.947 105 D HN 0.092 nan 8.370 nan 0.000 0.494 106 L N -0.117 120.947 121.223 -0.265 0.000 2.565 106 L HA 0.301 4.660 4.340 0.031 0.000 0.261 106 L C -2.142 174.778 176.870 0.082 0.000 0.932 106 L CA -0.842 53.969 54.840 -0.048 0.000 0.878 106 L CB 2.117 44.224 42.059 0.081 0.000 1.333 106 L HN -0.232 nan 8.230 nan 0.000 0.409 107 Y N 5.139 125.395 120.300 -0.074 0.000 2.346 107 Y HA 0.721 5.289 4.550 0.030 0.000 0.332 107 Y C -1.594 174.277 175.900 -0.050 0.000 0.985 107 Y CA -1.073 56.982 58.100 -0.075 0.000 1.112 107 Y CB 1.518 39.919 38.460 -0.098 0.000 1.170 107 Y HN 0.564 nan 8.280 nan 0.000 0.447 108 L N 6.590 127.639 121.223 -0.290 0.000 2.325 108 L HA 0.521 4.879 4.340 0.031 0.000 0.278 108 L C -0.212 176.449 176.870 -0.348 0.000 1.023 108 L CA -1.040 53.653 54.840 -0.246 0.000 0.811 108 L CB 1.786 43.731 42.059 -0.189 0.000 1.249 108 L HN 0.536 nan 8.230 nan 0.000 0.431 109 I N 1.978 122.435 120.570 -0.188 0.000 2.581 109 I HA -0.082 4.107 4.170 0.031 0.000 0.285 109 I C 1.323 177.448 176.117 0.014 0.000 1.129 109 I CA 0.235 61.472 61.300 -0.104 0.000 1.397 109 I CB 0.373 38.379 38.000 0.009 0.000 1.399 109 I HN 0.731 nan 8.210 nan 0.000 0.537 110 H N 5.889 124.926 119.070 -0.055 0.000 2.357 110 H HA -0.055 4.519 4.556 0.029 0.000 0.301 110 H C -0.333 174.858 175.328 -0.228 0.000 1.082 110 H CA 1.093 57.096 56.048 -0.075 0.000 1.342 110 H CB 0.439 30.267 29.762 0.111 0.000 1.389 110 H HN 0.544 nan 8.280 nan 0.000 0.511 111 W N -1.348 120.004 121.300 0.087 0.000 3.107 111 W HA 0.259 4.934 4.660 0.025 0.000 0.331 111 W C -1.840 174.646 176.519 -0.055 0.000 1.204 111 W CA -2.120 55.191 57.345 -0.058 0.000 1.184 111 W CB 1.275 30.508 29.460 -0.378 0.000 1.421 111 W HN -0.157 nan 8.180 nan 0.000 0.544 112 P HA -0.059 nan 4.420 nan 0.000 0.226 112 P C 0.554 177.756 177.300 -0.164 0.000 1.153 112 P CA 1.097 63.949 63.100 -0.414 0.000 0.777 112 P CB -0.026 31.116 31.700 -0.930 0.000 0.794 113 T N -1.717 112.648 114.554 -0.316 0.000 2.749 113 T HA 0.562 4.930 4.350 0.031 0.000 0.295 113 T C 0.650 174.789 174.700 -0.935 0.000 0.936 113 T CA -0.751 60.932 62.100 -0.694 0.000 1.060 113 T CB 1.185 69.441 68.868 -1.020 0.000 0.904 113 T HN 0.004 nan 8.240 nan 0.000 0.500 114 G N 2.838 111.286 108.800 -0.586 0.000 2.372 114 G HA2 0.556 4.534 3.960 0.031 0.000 0.283 114 G HA3 0.556 4.534 3.960 0.031 0.000 0.283 114 G C -0.940 173.849 174.900 -0.185 0.000 1.177 114 G CA -0.583 44.056 45.100 -0.767 0.000 0.842 114 G HN 0.588 nan 8.290 nan 0.000 0.503 115 F N 0.093 119.807 119.950 -0.393 0.000 2.556 115 F HA 0.490 5.031 4.527 0.023 0.000 0.327 115 F C 0.714 176.431 175.800 -0.138 0.000 1.059 115 F CA -2.085 55.790 58.000 -0.208 0.000 0.953 115 F CB 1.772 40.614 39.000 -0.264 0.000 1.227 115 F HN 0.365 nan 8.300 nan 0.000 0.478 116 K N 3.631 124.108 120.400 0.129 0.000 2.491 116 K HA 0.066 4.404 4.320 0.031 0.000 0.279 116 K C -2.499 174.117 176.600 0.028 0.000 1.026 116 K CA -0.992 55.327 56.287 0.053 0.000 1.070 116 K CB 0.184 32.703 32.500 0.031 0.000 0.887 116 K HN 0.170 nan 8.250 nan 0.000 0.481 117 P HA 0.178 nan 4.420 nan 0.000 0.269 117 P C -0.251 177.039 177.300 -0.018 0.000 1.209 117 P CA -0.116 62.956 63.100 -0.046 0.000 0.776 117 P CB 1.143 32.828 31.700 -0.025 0.000 0.876 118 G N 1.151 109.931 108.800 -0.033 0.000 2.341 118 G HA2 0.048 4.026 3.960 0.031 0.000 0.293 118 G HA3 0.048 4.026 3.960 0.031 0.000 0.293 118 G C 0.055 174.964 174.900 0.016 0.000 1.298 118 G CA -0.688 44.415 45.100 0.005 0.000 0.868 118 G HN 0.290 nan 8.290 nan 0.000 0.540 119 K N -0.061 120.349 120.400 0.018 0.000 2.288 119 K HA 0.041 4.379 4.320 0.031 0.000 0.201 119 K C 0.361 176.914 176.600 -0.078 0.000 1.048 119 K CA 0.671 56.957 56.287 -0.002 0.000 0.956 119 K CB 0.262 32.755 32.500 -0.011 0.000 0.746 119 K HN 0.533 nan 8.250 nan 0.000 0.461 120 E N 1.132 121.318 120.200 -0.023 0.000 2.180 120 E HA 0.046 4.414 4.350 0.031 0.000 0.283 120 E C 0.130 176.836 176.600 0.177 0.000 1.061 120 E CA -0.480 55.919 56.400 -0.002 0.000 0.861 120 E CB 0.362 30.095 29.700 0.054 0.000 1.056 120 E HN -0.018 nan 8.360 nan 0.000 0.407 121 F N 1.410 121.476 119.950 0.193 0.000 2.202 121 F HA -0.089 4.454 4.527 0.028 0.000 0.301 121 F C 0.751 176.688 175.800 0.229 0.000 1.082 121 F CA 0.861 58.999 58.000 0.230 0.000 1.313 121 F CB -0.164 38.822 39.000 -0.024 0.000 1.024 121 F HN 0.386 nan 8.300 nan 0.000 0.495 122 F N 1.005 121.221 119.950 0.443 0.000 2.769 122 F HA 0.317 4.865 4.527 0.035 0.000 0.358 122 F C -2.337 173.476 175.800 0.022 0.000 1.285 122 F CA -2.412 55.715 58.000 0.211 0.000 1.199 122 F CB 0.381 39.477 39.000 0.159 0.000 1.558 122 F HN -0.292 nan 8.300 nan 0.000 0.583 123 P HA 0.177 nan 4.420 nan 0.000 0.271 123 P C -0.649 176.626 177.300 -0.042 0.000 1.226 123 P CA 0.294 63.413 63.100 0.032 0.000 0.765 123 P CB 1.445 33.160 31.700 0.024 0.000 0.835 124 L N 2.757 123.968 121.223 -0.020 0.000 2.333 124 L HA 0.414 4.773 4.340 0.031 0.000 0.269 124 L C 0.882 177.729 176.870 -0.038 0.000 1.010 124 L CA -1.116 53.697 54.840 -0.046 0.000 0.818 124 L CB 1.445 43.485 42.059 -0.032 0.000 1.306 124 L HN 0.335 nan 8.230 nan 0.000 0.430 125 D N -0.753 119.620 120.400 -0.045 0.000 2.447 125 D HA 0.048 4.707 4.640 0.031 0.000 0.265 125 D C 0.563 176.846 176.300 -0.028 0.000 1.250 125 D CA -0.446 53.534 54.000 -0.034 0.000 1.046 125 D CB 0.588 41.365 40.800 -0.037 0.000 1.095 125 D HN 0.517 nan 8.370 nan 0.000 0.555 126 E N -1.155 119.032 120.200 -0.023 0.000 2.265 126 E HA -0.082 4.287 4.350 0.031 0.000 0.196 126 E C 0.920 177.507 176.600 -0.022 0.000 0.996 126 E CA 0.816 57.205 56.400 -0.019 0.000 0.832 126 E CB 0.024 29.715 29.700 -0.016 0.000 0.756 126 E HN 0.296 nan 8.360 nan 0.000 0.491 127 S N -0.984 114.699 115.700 -0.027 0.000 2.597 127 S HA 0.203 4.692 4.470 0.031 0.000 0.224 127 S C 1.011 175.589 174.600 -0.036 0.000 0.955 127 S CA 0.406 58.588 58.200 -0.030 0.000 0.933 127 S CB 1.074 64.256 63.200 -0.030 0.000 0.788 127 S HN 0.470 nan 8.310 nan 0.000 0.488 128 G N 2.234 111.010 108.800 -0.040 0.000 2.157 128 G HA2 -0.205 3.773 3.960 0.031 0.000 0.239 128 G HA3 -0.205 3.773 3.960 0.031 0.000 0.239 128 G C -0.288 174.573 174.900 -0.064 0.000 0.982 128 G CA -0.597 44.474 45.100 -0.048 0.000 0.650 128 G HN 0.479 nan 8.290 nan 0.000 0.527 129 N N 0.269 118.930 118.700 -0.066 0.000 2.499 129 N HA 0.386 5.145 4.740 0.031 0.000 0.281 129 N C 0.327 175.772 175.510 -0.107 0.000 1.098 129 N CA -0.224 52.777 53.050 -0.082 0.000 0.979 129 N CB 2.432 40.877 38.487 -0.071 0.000 1.121 129 N HN 0.153 nan 8.380 nan 0.000 0.466 130 V N 2.508 122.329 119.914 -0.155 0.000 2.673 130 V HA -0.026 4.112 4.120 0.031 0.000 0.303 130 V C -0.014 175.959 176.094 -0.201 0.000 1.046 130 V CA -0.120 62.016 62.300 -0.272 0.000 1.126 130 V CB 0.700 32.203 31.823 -0.533 0.000 0.934 130 V HN 0.309 nan 8.190 nan 0.000 0.487 131 V N 10.204 130.005 119.914 -0.188 0.000 2.389 131 V HA 0.276 4.415 4.120 0.031 0.000 0.264 131 V C -1.935 174.139 176.094 -0.034 0.000 1.049 131 V CA -1.315 60.931 62.300 -0.090 0.000 0.932 131 V CB 0.841 32.631 31.823 -0.055 0.000 1.011 131 V HN 0.847 nan 8.190 nan 0.000 0.475 132 P HA 0.256 nan 4.420 nan 0.000 0.274 132 P C -0.357 176.992 177.300 0.082 0.000 1.246 132 P CA -0.275 62.895 63.100 0.118 0.000 0.795 132 P CB 0.681 32.288 31.700 -0.155 0.000 1.006 133 S N -1.079 114.701 115.700 0.133 0.000 2.593 133 S HA 0.328 4.816 4.470 0.031 0.000 0.297 133 S C 0.274 174.901 174.600 0.045 0.000 1.112 133 S CA -0.485 57.755 58.200 0.066 0.000 1.043 133 S CB 1.034 64.268 63.200 0.056 0.000 1.054 133 S HN 0.427 nan 8.310 nan 0.000 0.516 134 D N 1.332 121.749 120.400 0.028 0.000 2.352 134 D HA 0.083 4.741 4.640 0.031 0.000 0.236 134 D C 0.632 176.958 176.300 0.043 0.000 1.148 134 D CA -0.170 53.840 54.000 0.017 0.000 0.844 134 D CB -0.523 40.280 40.800 0.005 0.000 0.933 134 D HN 0.679 nan 8.370 nan 0.000 0.507 135 T N -1.235 113.363 114.554 0.073 0.000 2.907 135 T HA 0.242 4.610 4.350 0.031 0.000 0.298 135 T C 0.359 175.127 174.700 0.114 0.000 1.017 135 T CA -0.995 61.165 62.100 0.099 0.000 1.118 135 T CB 1.029 69.983 68.868 0.144 0.000 0.948 135 T HN 0.274 nan 8.240 nan 0.000 0.531 136 N N 2.393 121.151 118.700 0.097 0.000 2.432 136 N HA 0.276 5.034 4.740 0.031 0.000 0.292 136 N C 1.421 176.993 175.510 0.102 0.000 1.193 136 N CA -1.055 52.049 53.050 0.091 0.000 0.878 136 N CB 1.898 40.421 38.487 0.059 0.000 1.252 136 N HN 0.755 nan 8.380 nan 0.000 0.520 137 I N -1.816 118.806 120.570 0.087 0.000 2.361 137 I HA -0.206 3.982 4.170 0.031 0.000 0.251 137 I C 1.783 177.995 176.117 0.160 0.000 1.133 137 I CA 1.019 62.387 61.300 0.113 0.000 1.413 137 I CB -0.328 37.718 38.000 0.076 0.000 1.073 137 I HN 0.370 nan 8.210 nan 0.000 0.424 138 L N 0.841 122.140 121.223 0.125 0.000 2.027 138 L HA -0.117 4.241 4.340 0.031 0.000 0.206 138 L C 2.273 179.246 176.870 0.173 0.000 1.074 138 L CA 1.256 56.185 54.840 0.149 0.000 0.745 138 L CB -0.890 41.225 42.059 0.093 0.000 0.898 138 L HN 0.216 nan 8.230 nan 0.000 0.433 139 D N -0.301 120.171 120.400 0.119 0.000 2.144 139 D HA -0.137 4.522 4.640 0.031 0.000 0.199 139 D C 2.198 178.556 176.300 0.096 0.000 0.984 139 D CA 1.484 55.542 54.000 0.096 0.000 0.834 139 D CB -0.171 40.674 40.800 0.074 0.000 0.955 139 D HN 0.226 nan 8.370 nan 0.000 0.465 140 T N 0.105 114.720 114.554 0.101 0.000 2.788 140 T HA -0.166 4.202 4.350 0.031 0.000 0.268 140 T C 1.640 176.400 174.700 0.100 0.000 1.044 140 T CA 0.674 62.804 62.100 0.049 0.000 1.139 140 T CB -0.259 68.568 68.868 -0.069 0.000 0.867 140 T HN 0.380 nan 8.240 nan 0.000 0.454 141 W N 1.763 123.051 121.300 -0.020 0.000 2.363 141 W HA -0.108 4.564 4.660 0.019 0.000 0.296 141 W C 2.525 179.049 176.519 0.010 0.000 1.212 141 W CA 1.014 58.353 57.345 -0.010 0.000 1.260 141 W CB -0.321 29.143 29.460 0.006 0.000 1.131 141 W HN 0.297 nan 8.180 nan 0.000 0.530 142 A N 0.901 123.750 122.820 0.048 0.000 1.940 142 A HA -0.138 4.200 4.320 0.031 0.000 0.219 142 A C 2.109 179.633 177.584 -0.100 0.000 1.176 142 A CA 2.569 54.581 52.037 -0.041 0.000 0.631 142 A CB -1.252 17.762 19.000 0.024 0.000 0.814 142 A HN 0.295 nan 8.150 nan 0.000 0.446 143 A N -0.919 121.863 122.820 -0.063 0.000 1.933 143 A HA -0.096 4.243 4.320 0.031 0.000 0.218 143 A C 2.171 179.683 177.584 -0.121 0.000 1.175 143 A CA 1.849 53.849 52.037 -0.061 0.000 0.628 143 A CB -0.444 18.548 19.000 -0.013 0.000 0.814 143 A HN 0.448 nan 8.150 nan 0.000 0.444 144 M N -0.440 119.020 119.600 -0.232 0.000 2.132 144 M HA -0.112 4.387 4.480 0.031 0.000 0.263 144 M C 1.851 177.922 176.300 -0.381 0.000 1.065 144 M CA 1.366 56.468 55.300 -0.329 0.000 1.122 144 M CB -1.436 30.823 32.600 -0.567 0.000 1.365 144 M HN 0.528 nan 8.290 nan 0.000 0.411 145 E N 0.418 120.336 120.200 -0.470 0.000 2.118 145 E HA -0.203 4.165 4.350 0.031 0.000 0.195 145 E C 1.871 178.439 176.600 -0.053 0.000 0.992 145 E CA 1.149 57.423 56.400 -0.211 0.000 0.804 145 E CB -0.133 29.467 29.700 -0.166 0.000 0.741 145 E HN 0.599 nan 8.360 nan 0.000 0.458 146 E N 0.654 120.806 120.200 -0.080 0.000 2.153 146 E HA -0.171 4.198 4.350 0.031 0.000 0.194 146 E C 2.184 178.754 176.600 -0.051 0.000 0.988 146 E CA 0.650 57.025 56.400 -0.041 0.000 0.811 146 E CB -0.109 29.567 29.700 -0.039 0.000 0.746 146 E HN 0.300 nan 8.360 nan 0.000 0.466 147 L N 0.646 121.822 121.223 -0.078 0.000 2.079 147 L HA -0.182 4.177 4.340 0.031 0.000 0.210 147 L C 2.463 179.270 176.870 -0.104 0.000 1.081 147 L CA 0.725 55.514 54.840 -0.086 0.000 0.752 147 L CB -0.515 41.496 42.059 -0.080 0.000 0.896 147 L HN 0.053 nan 8.230 nan 0.000 0.433 148 V N -0.454 119.383 119.914 -0.128 0.000 2.343 148 V HA -0.262 3.876 4.120 0.031 0.000 0.247 148 V C 1.843 177.870 176.094 -0.111 0.000 1.051 148 V CA 1.797 63.986 62.300 -0.185 0.000 1.036 148 V CB -0.483 31.107 31.823 -0.388 0.000 0.654 148 V HN 0.419 nan 8.190 nan 0.000 0.451 149 D N -0.189 120.196 120.400 -0.024 0.000 2.371 149 D HA -0.068 4.591 4.640 0.031 0.000 0.221 149 D C 1.756 178.040 176.300 -0.027 0.000 0.986 149 D CA 0.655 54.661 54.000 0.009 0.000 0.899 149 D CB 0.047 40.881 40.800 0.056 0.000 0.902 149 D HN 0.599 nan 8.370 nan 0.000 0.530 150 E N -0.745 119.426 120.200 -0.048 0.000 2.498 150 E HA 0.253 4.621 4.350 0.031 0.000 0.203 150 E C 1.129 177.690 176.600 -0.065 0.000 1.013 150 E CA 0.084 56.454 56.400 -0.051 0.000 0.927 150 E CB 0.867 30.537 29.700 -0.049 0.000 1.012 150 E HN 0.135 nan 8.360 nan 0.000 0.482 151 G N 1.473 110.222 108.800 -0.085 0.000 2.148 151 G HA2 -0.266 3.713 3.960 0.031 0.000 0.254 151 G HA3 -0.266 3.713 3.960 0.031 0.000 0.254 151 G C 0.879 175.726 174.900 -0.088 0.000 0.981 151 G CA 0.144 45.183 45.100 -0.103 0.000 0.670 151 G HN 0.231 nan 8.290 nan 0.000 0.528 152 L N -0.224 120.947 121.223 -0.088 0.000 2.313 152 L HA 0.304 4.662 4.340 0.031 0.000 0.214 152 L C 1.622 178.442 176.870 -0.083 0.000 1.119 152 L CA 2.004 56.792 54.840 -0.086 0.000 0.809 152 L CB -0.767 41.211 42.059 -0.134 0.000 0.933 152 L HN 0.864 nan 8.230 nan 0.000 0.449 153 V N -4.894 114.958 119.914 -0.104 0.000 3.049 153 V HA 0.486 4.625 4.120 0.031 0.000 0.309 153 V C 0.630 176.649 176.094 -0.124 0.000 1.148 153 V CA -0.906 61.338 62.300 -0.093 0.000 0.990 153 V CB 2.542 34.303 31.823 -0.103 0.000 1.039 153 V HN -0.124 nan 8.190 nan 0.000 0.430 154 K N 1.624 121.957 120.400 -0.112 0.000 2.334 154 K HA 0.612 4.951 4.320 0.031 0.000 0.195 154 K C 0.487 176.994 176.600 -0.155 0.000 1.045 154 K CA 1.210 57.398 56.287 -0.165 0.000 1.004 154 K CB 1.097 33.498 32.500 -0.165 0.000 0.837 154 K HN 1.137 nan 8.250 nan 0.000 0.510 155 A N 1.316 124.068 122.820 -0.113 0.000 2.549 155 A HA 0.680 5.018 4.320 0.031 0.000 0.297 155 A C -0.764 176.795 177.584 -0.041 0.000 1.061 155 A CA -0.893 51.100 52.037 -0.073 0.000 0.690 155 A CB 1.178 20.186 19.000 0.013 0.000 1.287 155 A HN 0.162 nan 8.150 nan 0.000 0.402 156 I N -0.785 119.768 120.570 -0.027 0.000 2.846 156 I HA 1.007 5.196 4.170 0.031 0.000 0.307 156 I C 0.254 176.497 176.117 0.211 0.000 1.053 156 I CA -0.879 60.429 61.300 0.014 0.000 1.050 156 I CB 2.312 40.163 38.000 -0.247 0.000 1.239 156 I HN 0.898 nan 8.210 nan 0.000 0.439 157 G N 3.152 112.087 108.800 0.225 0.000 2.682 157 G HA2 0.695 4.673 3.960 0.031 0.000 0.303 157 G HA3 0.695 4.673 3.960 0.031 0.000 0.303 157 G C -1.261 173.631 174.900 -0.013 0.000 1.341 157 G CA -0.841 44.348 45.100 0.148 0.000 0.784 157 G HN 0.967 nan 8.290 nan 0.000 0.497 158 I N -2.923 117.483 120.570 -0.273 0.000 3.206 158 I HA 0.914 5.102 4.170 0.031 0.000 0.313 158 I C -0.913 175.004 176.117 -0.334 0.000 1.103 158 I CA -1.128 59.827 61.300 -0.575 0.000 0.985 158 I CB 2.228 39.357 38.000 -1.452 0.000 1.240 158 I HN 0.611 nan 8.210 nan 0.000 0.464 159 S N 1.957 117.515 115.700 -0.238 0.000 2.566 159 S HA 0.395 4.883 4.470 0.031 0.000 0.273 159 S C -0.444 174.190 174.600 0.057 0.000 1.157 159 S CA -0.501 57.658 58.200 -0.068 0.000 0.938 159 S CB 0.599 63.729 63.200 -0.117 0.000 1.087 159 S HN 0.921 nan 8.310 nan 0.000 0.474 160 N N 1.603 120.331 118.700 0.046 0.000 2.747 160 N HA -0.148 4.610 4.740 0.031 0.000 0.249 160 N C -1.214 174.429 175.510 0.221 0.000 1.107 160 N CA 0.843 53.940 53.050 0.079 0.000 0.707 160 N CB -1.372 36.906 38.487 -0.348 0.000 1.054 160 N HN 0.426 nan 8.380 nan 0.000 0.555 161 F N 1.727 121.652 119.950 -0.041 0.000 2.404 161 F HA 0.287 4.831 4.527 0.029 0.000 0.345 161 F C 1.400 177.202 175.800 0.003 0.000 1.110 161 F CA -1.322 56.649 58.000 -0.047 0.000 1.130 161 F CB 0.712 39.667 39.000 -0.075 0.000 1.129 161 F HN 0.079 nan 8.300 nan 0.000 0.500 162 N N 1.359 120.117 118.700 0.096 0.000 2.364 162 N HA 0.006 4.764 4.740 0.031 0.000 0.264 162 N C 1.259 176.795 175.510 0.043 0.000 1.263 162 N CA -0.101 52.996 53.050 0.078 0.000 0.959 162 N CB -0.069 38.420 38.487 0.003 0.000 1.204 162 N HN 0.614 nan 8.380 nan 0.000 0.550 163 H N -0.093 118.857 119.070 -0.199 0.000 2.319 163 H HA -0.038 4.537 4.556 0.030 0.000 0.299 163 H C 1.469 176.594 175.328 -0.338 0.000 1.092 163 H CA 1.759 57.593 56.048 -0.356 0.000 1.302 163 H CB -0.085 29.171 29.762 -0.844 0.000 1.373 163 H HN 0.537 nan 8.280 nan 0.000 0.497 164 L N 0.270 121.455 121.223 -0.063 0.000 2.141 164 L HA -0.171 4.187 4.340 0.031 0.000 0.209 164 L C 2.841 179.679 176.870 -0.053 0.000 1.094 164 L CA 1.120 55.934 54.840 -0.043 0.000 0.763 164 L CB -0.348 41.667 42.059 -0.073 0.000 0.908 164 L HN 0.343 nan 8.230 nan 0.000 0.437 165 Q N -0.709 119.065 119.800 -0.044 0.000 2.083 165 Q HA -0.141 4.217 4.340 0.031 0.000 0.198 165 Q C 2.364 178.431 176.000 0.112 0.000 0.969 165 Q CA 1.212 57.010 55.803 -0.009 0.000 0.838 165 Q CB -0.038 28.624 28.738 -0.126 0.000 0.900 165 Q HN 0.321 nan 8.270 nan 0.000 0.436 166 V N 1.426 121.411 119.914 0.118 0.000 2.255 166 V HA -0.324 3.815 4.120 0.031 0.000 0.247 166 V C 2.239 178.341 176.094 0.014 0.000 1.051 166 V CA 2.310 64.650 62.300 0.067 0.000 1.018 166 V CB -0.709 31.189 31.823 0.124 0.000 0.641 166 V HN 0.468 nan 8.190 nan 0.000 0.445 167 E N -0.226 119.974 120.200 0.000 0.000 2.085 167 E HA -0.276 4.093 4.350 0.031 0.000 0.194 167 E C 2.210 178.801 176.600 -0.013 0.000 0.994 167 E CA 1.848 58.249 56.400 0.002 0.000 0.801 167 E CB -0.200 29.443 29.700 -0.095 0.000 0.743 167 E HN 0.583 nan 8.360 nan 0.000 0.453 168 M N 0.263 119.851 119.600 -0.020 0.000 2.159 168 M HA -0.148 4.350 4.480 0.031 0.000 0.263 168 M C 2.182 178.455 176.300 -0.046 0.000 1.063 168 M CA 0.933 56.221 55.300 -0.020 0.000 1.110 168 M CB -0.100 32.492 32.600 -0.013 0.000 1.374 168 M HN 0.235 nan 8.290 nan 0.000 0.411 169 I N 0.392 120.908 120.570 -0.091 0.000 2.202 169 I HA -0.233 3.955 4.170 0.031 0.000 0.242 169 I C 2.274 178.273 176.117 -0.197 0.000 1.091 169 I CA 1.582 62.743 61.300 -0.232 0.000 1.368 169 I CB -1.031 36.673 38.000 -0.493 0.000 1.058 169 I HN 0.347 nan 8.210 nan 0.000 0.410 170 L N 0.690 121.827 121.223 -0.143 0.000 2.191 170 L HA -0.187 4.171 4.340 0.031 0.000 0.212 170 L C 1.420 178.263 176.870 -0.046 0.000 1.103 170 L CA 1.085 55.868 54.840 -0.095 0.000 0.769 170 L CB -0.555 41.463 42.059 -0.067 0.000 0.908 170 L HN 0.303 nan 8.230 nan 0.000 0.438 171 N N -0.085 118.595 118.700 -0.032 0.000 2.270 171 N HA 0.008 4.767 4.740 0.031 0.000 0.198 171 N C 0.334 175.841 175.510 -0.006 0.000 1.117 171 N CA 0.131 53.175 53.050 -0.010 0.000 0.845 171 N CB 0.106 38.593 38.487 0.001 0.000 0.980 171 N HN 0.237 nan 8.380 nan 0.000 0.486 172 K N 2.382 122.774 120.400 -0.014 0.000 2.472 172 K HA 0.059 4.398 4.320 0.031 0.000 0.280 172 K C -2.398 174.216 176.600 0.023 0.000 1.028 172 K CA -1.023 55.271 56.287 0.012 0.000 1.045 172 K CB 0.445 32.965 32.500 0.032 0.000 0.902 172 K HN -0.115 nan 8.250 nan 0.000 0.478 173 P HA 0.050 nan 4.420 nan 0.000 0.267 173 P C 0.114 177.428 177.300 0.023 0.000 1.209 173 P CA 0.551 63.663 63.100 0.019 0.000 0.763 173 P CB 0.854 32.564 31.700 0.018 0.000 0.816 174 G N 2.148 110.955 108.800 0.013 0.000 2.148 174 G HA2 -0.277 3.701 3.960 0.031 0.000 0.254 174 G HA3 -0.277 3.701 3.960 0.031 0.000 0.254 174 G C 0.001 174.906 174.900 0.009 0.000 0.981 174 G CA -0.315 44.787 45.100 0.004 0.000 0.670 174 G HN 0.609 nan 8.290 nan 0.000 0.528 175 L N 0.296 121.538 121.223 0.032 0.000 2.678 175 L HA 0.326 4.684 4.340 0.031 0.000 0.285 175 L C 1.494 178.363 176.870 -0.003 0.000 1.233 175 L CA 2.000 56.882 54.840 0.069 0.000 0.920 175 L CB 0.526 42.621 42.059 0.061 0.000 1.176 175 L HN 0.349 nan 8.230 nan 0.000 0.495 176 K N 3.550 123.918 120.400 -0.053 0.000 2.262 176 K HA 0.110 4.448 4.320 0.031 0.000 0.200 176 K C -0.628 175.679 176.600 -0.488 0.000 1.058 176 K CA 0.202 56.285 56.287 -0.341 0.000 0.974 176 K CB 0.295 32.489 32.500 -0.509 0.000 0.910 176 K HN 0.553 nan 8.250 nan 0.000 0.484 177 Y N 1.730 122.121 120.300 0.152 0.000 2.361 177 Y HA 0.355 4.923 4.550 0.029 0.000 0.337 177 Y C -0.637 175.475 175.900 0.354 0.000 0.965 177 Y CA -1.270 56.935 58.100 0.175 0.000 1.091 177 Y CB 1.566 40.077 38.460 0.084 0.000 1.182 177 Y HN -0.205 nan 8.280 nan 0.000 0.450 178 K N 4.397 125.010 120.400 0.355 0.000 2.319 178 K HA 0.217 4.555 4.320 0.031 0.000 0.265 178 K C -2.479 174.310 176.600 0.316 0.000 1.000 178 K CA -1.590 54.831 56.287 0.223 0.000 0.943 178 K CB 0.071 32.616 32.500 0.075 0.000 0.950 178 K HN 0.312 nan 8.250 nan 0.000 0.485 179 P HA -0.023 nan 4.420 nan 0.000 0.271 179 P C -0.514 176.810 177.300 0.040 0.000 1.216 179 P CA 0.160 63.300 63.100 0.066 0.000 0.771 179 P CB 1.153 32.641 31.700 -0.353 0.000 0.864 180 A N 3.509 126.382 122.820 0.088 0.000 1.984 180 A HA 0.189 4.527 4.320 0.031 0.000 0.214 180 A C 0.738 178.323 177.584 0.003 0.000 1.173 180 A CA 1.097 53.160 52.037 0.044 0.000 0.673 180 A CB 0.055 19.097 19.000 0.071 0.000 0.830 180 A HN 0.430 nan 8.150 nan 0.000 0.453 181 V N 0.170 120.080 119.914 -0.007 0.000 2.888 181 V HA 0.298 4.437 4.120 0.031 0.000 0.309 181 V C -0.962 175.086 176.094 -0.077 0.000 1.114 181 V CA -0.923 61.361 62.300 -0.027 0.000 0.940 181 V CB 1.938 33.768 31.823 0.011 0.000 1.021 181 V HN 0.502 nan 8.190 nan 0.000 0.426 182 N N 2.852 121.509 118.700 -0.072 0.000 2.443 182 N HA 0.371 5.129 4.740 0.031 0.000 0.269 182 N C -0.842 174.650 175.510 -0.030 0.000 0.985 182 N CA -0.456 52.544 53.050 -0.084 0.000 0.921 182 N CB 1.603 40.045 38.487 -0.074 0.000 1.195 182 N HN 0.803 nan 8.380 nan 0.000 0.492 183 Q N 5.742 125.536 119.800 -0.010 0.000 2.331 183 Q HA 0.394 4.753 4.340 0.031 0.000 0.257 183 Q C -0.766 175.279 176.000 0.075 0.000 0.957 183 Q CA -0.549 55.291 55.803 0.062 0.000 0.923 183 Q CB 0.669 29.470 28.738 0.105 0.000 1.212 183 Q HN 0.668 nan 8.270 nan 0.000 0.443 184 I N -0.196 120.346 120.570 -0.047 0.000 2.934 184 I HA 0.554 4.742 4.170 0.031 0.000 0.306 184 I C -0.634 175.007 176.117 -0.793 0.000 1.110 184 I CA -1.211 59.918 61.300 -0.285 0.000 1.019 184 I CB 2.095 40.010 38.000 -0.141 0.000 1.227 184 I HN 0.534 nan 8.210 nan 0.000 0.434 185 E N 2.693 122.145 120.200 -1.245 0.000 2.414 185 E HA 0.257 4.625 4.350 0.031 0.000 0.263 185 E C -1.464 174.831 176.600 -0.509 0.000 1.000 185 E CA -0.070 55.671 56.400 -1.099 0.000 0.914 185 E CB 0.954 30.277 29.700 -0.629 0.000 0.948 185 E HN 0.733 nan 8.360 nan 0.000 0.444 186 C N 6.740 125.839 119.300 -0.335 0.000 2.989 186 C HA 0.488 4.967 4.460 0.031 0.000 0.397 186 C C -1.508 173.407 174.990 -0.124 0.000 1.022 186 C CA -0.349 58.491 59.018 -0.297 0.000 1.232 186 C CB 0.399 28.024 27.740 -0.191 0.000 1.638 186 C HN 0.983 nan 8.230 nan 0.000 0.534 187 H N 2.359 121.510 119.070 0.136 0.000 2.932 187 H HA 0.359 4.933 4.556 0.031 0.000 0.307 187 H C -2.836 172.656 175.328 0.272 0.000 1.391 187 H CA -1.136 55.041 56.048 0.215 0.000 1.130 187 H CB 0.571 30.435 29.762 0.170 0.000 1.836 187 H HN 0.116 nan 8.280 nan 0.000 0.522 188 P HA -0.127 nan 4.420 nan 0.000 0.221 188 P C 0.701 178.227 177.300 0.377 0.000 1.145 188 P CA 1.390 64.618 63.100 0.213 0.000 0.795 188 P CB -0.101 31.555 31.700 -0.075 0.000 0.775 189 Y N -1.845 118.754 120.300 0.497 0.000 2.546 189 Y HA 0.266 4.834 4.550 0.030 0.000 0.287 189 Y C 1.095 177.243 175.900 0.413 0.000 1.158 189 Y CA -0.336 58.048 58.100 0.473 0.000 1.307 189 Y CB -0.391 38.385 38.460 0.527 0.000 1.036 189 Y HN -0.105 nan 8.280 nan 0.000 0.532 190 L N 0.276 121.684 121.223 0.308 0.000 2.492 190 L HA 0.275 4.633 4.340 0.031 0.000 0.259 190 L C 0.824 177.637 176.870 -0.094 0.000 1.229 190 L CA 0.038 54.871 54.840 -0.012 0.000 0.903 190 L CB 0.294 42.191 42.059 -0.269 0.000 1.114 190 L HN 0.054 nan 8.230 nan 0.000 0.494 191 T N -2.033 112.541 114.554 0.034 0.000 3.067 191 T HA 0.006 4.375 4.350 0.031 0.000 0.261 191 T C 0.676 175.358 174.700 -0.030 0.000 1.110 191 T CA 0.403 62.530 62.100 0.045 0.000 1.113 191 T CB -0.153 68.784 68.868 0.115 0.000 0.917 191 T HN 0.535 nan 8.240 nan 0.000 0.499 192 Q N 0.797 120.570 119.800 -0.045 0.000 2.457 192 Q HA -0.237 4.121 4.340 0.031 0.000 0.283 192 Q C 0.798 176.757 176.000 -0.068 0.000 1.234 192 Q CA 1.011 56.781 55.803 -0.055 0.000 0.877 192 Q CB -1.651 27.047 28.738 -0.066 0.000 1.250 192 Q HN 0.780 nan 8.270 nan 0.000 0.481 193 E N 0.264 120.415 120.200 -0.082 0.000 2.097 193 E HA -0.201 4.168 4.350 0.031 0.000 0.196 193 E C 1.653 178.176 176.600 -0.129 0.000 1.000 193 E CA 0.982 57.327 56.400 -0.092 0.000 0.804 193 E CB 0.036 29.686 29.700 -0.084 0.000 0.740 193 E HN 0.153 nan 8.360 nan 0.000 0.454 194 K N 1.120 121.360 120.400 -0.267 0.000 2.031 194 K HA -0.055 4.283 4.320 0.031 0.000 0.205 194 K C 2.111 178.612 176.600 -0.166 0.000 1.049 194 K CA 0.454 56.456 56.287 -0.475 0.000 0.939 194 K CB -0.636 31.075 32.500 -1.315 0.000 0.717 194 K HN 0.079 nan 8.250 nan 0.000 0.438 195 L N 1.152 122.376 121.223 0.002 0.000 2.046 195 L HA -0.050 4.309 4.340 0.031 0.000 0.208 195 L C 2.043 179.046 176.870 0.222 0.000 1.077 195 L CA 1.473 56.537 54.840 0.373 0.000 0.747 195 L CB -0.401 41.874 42.059 0.361 0.000 0.896 195 L HN 0.134 nan 8.230 nan 0.000 0.432 196 I N -1.062 119.556 120.570 0.079 0.000 2.252 196 I HA -0.270 3.918 4.170 0.031 0.000 0.245 196 I C 2.551 178.688 176.117 0.034 0.000 1.102 196 I CA 1.173 62.490 61.300 0.029 0.000 1.385 196 I CB -0.442 37.537 38.000 -0.035 0.000 1.064 196 I HN 0.420 nan 8.210 nan 0.000 0.414 197 Q N 0.329 120.153 119.800 0.038 0.000 2.124 197 Q HA -0.263 4.095 4.340 0.031 0.000 0.202 197 Q C 2.199 178.261 176.000 0.103 0.000 0.977 197 Q CA 1.900 57.728 55.803 0.042 0.000 0.850 197 Q CB -0.297 28.457 28.738 0.028 0.000 0.901 197 Q HN 0.525 nan 8.270 nan 0.000 0.429 198 Y N 0.492 120.844 120.300 0.086 0.000 2.070 198 Y HA -0.286 4.282 4.550 0.029 0.000 0.280 198 Y C 2.562 178.474 175.900 0.019 0.000 1.148 198 Y CA 1.767 59.933 58.100 0.110 0.000 1.125 198 Y CB -0.829 37.780 38.460 0.247 0.000 0.975 198 Y HN 0.200 nan 8.280 nan 0.000 0.492 199 C N 0.692 119.965 119.300 -0.045 0.000 2.393 199 C HA -0.270 4.208 4.460 0.031 0.000 0.276 199 C C 2.668 177.549 174.990 -0.183 0.000 1.215 199 C CA 1.714 60.629 59.018 -0.172 0.000 1.743 199 C CB -1.301 26.422 27.740 -0.029 0.000 2.044 199 C HN 0.647 nan 8.230 nan 0.000 0.464 200 Q N 0.832 120.568 119.800 -0.107 0.000 2.124 200 Q HA -0.170 4.188 4.340 0.031 0.000 0.202 200 Q C 2.358 178.290 176.000 -0.112 0.000 0.977 200 Q CA 1.940 57.686 55.803 -0.095 0.000 0.850 200 Q CB -0.351 28.348 28.738 -0.065 0.000 0.901 200 Q HN 0.875 nan 8.270 nan 0.000 0.429 201 S N 0.344 115.968 115.700 -0.127 0.000 2.442 201 S HA -0.065 4.423 4.470 0.031 0.000 0.236 201 S C 1.544 176.045 174.600 -0.166 0.000 1.007 201 S CA 0.754 58.883 58.200 -0.119 0.000 0.965 201 S CB 0.103 63.254 63.200 -0.082 0.000 0.773 201 S HN 0.116 nan 8.310 nan 0.000 0.504 202 K N 0.577 120.823 120.400 -0.257 0.000 2.372 202 K HA 0.300 4.638 4.320 0.031 0.000 0.200 202 K C 1.259 177.759 176.600 -0.167 0.000 1.022 202 K CA 0.535 56.668 56.287 -0.256 0.000 1.125 202 K CB 0.071 32.316 32.500 -0.426 0.000 0.855 202 K HN 0.564 nan 8.250 nan 0.000 0.524 203 G N 1.987 110.708 108.800 -0.130 0.000 2.148 203 G HA2 -0.256 3.723 3.960 0.031 0.000 0.254 203 G HA3 -0.256 3.723 3.960 0.031 0.000 0.254 203 G C 0.124 174.974 174.900 -0.083 0.000 0.981 203 G CA -0.056 44.991 45.100 -0.089 0.000 0.670 203 G HN 0.301 nan 8.290 nan 0.000 0.528 204 I N 1.182 121.686 120.570 -0.109 0.000 2.352 204 I HA 0.339 4.527 4.170 0.031 0.000 0.290 204 I C 0.827 176.896 176.117 -0.079 0.000 1.036 204 I CA -0.872 60.370 61.300 -0.097 0.000 1.336 204 I CB 1.453 39.376 38.000 -0.129 0.000 1.407 204 I HN -0.129 nan 8.210 nan 0.000 0.497 205 V N 7.690 127.568 119.914 -0.061 0.000 2.583 205 V HA 0.155 4.293 4.120 0.031 0.000 0.287 205 V C 0.286 176.351 176.094 -0.049 0.000 1.051 205 V CA -0.465 61.801 62.300 -0.057 0.000 1.010 205 V CB 1.600 33.389 31.823 -0.057 0.000 0.988 205 V HN 0.382 nan 8.190 nan 0.000 0.478 206 V N 4.476 124.361 119.914 -0.048 0.000 2.394 206 V HA 0.351 4.490 4.120 0.031 0.000 0.282 206 V C 0.369 176.447 176.094 -0.026 0.000 1.031 206 V CA -0.297 61.980 62.300 -0.039 0.000 0.881 206 V CB 1.720 33.515 31.823 -0.046 0.000 0.982 206 V HN 0.968 nan 8.190 nan 0.000 0.451 207 T N 4.485 119.041 114.554 0.004 0.000 2.795 207 T HA 0.630 4.998 4.350 0.031 0.000 0.282 207 T C 0.144 174.865 174.700 0.034 0.000 0.980 207 T CA -0.246 61.881 62.100 0.045 0.000 1.012 207 T CB 1.487 70.423 68.868 0.114 0.000 0.936 207 T HN 0.866 nan 8.240 nan 0.000 0.457 208 A N 3.588 126.426 122.820 0.030 0.000 2.260 208 A HA 0.649 4.987 4.320 0.031 0.000 0.308 208 A C -0.478 177.184 177.584 0.130 0.000 1.254 208 A CA -0.721 51.319 52.037 0.006 0.000 0.874 208 A CB -0.084 18.901 19.000 -0.025 0.000 1.153 208 A HN 0.811 nan 8.150 nan 0.000 0.527 209 Y N 1.017 121.379 120.300 0.103 0.000 2.545 209 Y HA 0.595 5.163 4.550 0.030 0.000 0.324 209 Y C 0.570 176.599 175.900 0.216 0.000 1.220 209 Y CA -1.578 56.617 58.100 0.157 0.000 1.290 209 Y CB 0.257 38.812 38.460 0.159 0.000 1.355 209 Y HN 0.762 nan 8.280 nan 0.000 0.516 210 S N 1.445 117.502 115.700 0.595 0.000 3.491 210 S HA -0.126 4.362 4.470 0.031 0.000 0.371 210 S C -1.835 172.987 174.600 0.370 0.000 0.980 210 S CA 0.703 59.188 58.200 0.474 0.000 1.204 210 S CB -1.294 62.261 63.200 0.591 0.000 0.915 210 S HN 0.829 nan 8.310 nan 0.000 0.482 211 P HA 0.030 nan 4.420 nan 0.000 0.229 211 P C 0.860 178.271 177.300 0.184 0.000 1.160 211 P CA 0.647 63.894 63.100 0.245 0.000 0.777 211 P CB 0.033 31.839 31.700 0.176 0.000 0.814 212 L N -1.508 119.799 121.223 0.140 0.000 2.628 212 L HA 0.355 4.714 4.340 0.031 0.000 0.229 212 L C 1.346 178.244 176.870 0.046 0.000 1.137 212 L CA 0.447 55.331 54.840 0.073 0.000 0.909 212 L CB -0.802 41.296 42.059 0.064 0.000 1.137 212 L HN 0.053 nan 8.230 nan 0.000 0.470 213 G N 0.248 109.086 108.800 0.063 0.000 2.160 213 G HA2 -0.351 3.627 3.960 0.031 0.000 0.251 213 G HA3 -0.351 3.627 3.960 0.031 0.000 0.251 213 G C 0.524 175.546 174.900 0.204 0.000 1.008 213 G CA 0.471 45.642 45.100 0.118 0.000 0.724 213 G HN 0.376 nan 8.290 nan 0.000 0.514 214 S N -0.649 115.137 115.700 0.144 0.000 3.524 214 S HA -0.139 4.349 4.470 0.031 0.000 0.377 214 S C 0.068 174.663 174.600 -0.008 0.000 0.949 214 S CA 1.107 59.347 58.200 0.068 0.000 1.264 214 S CB -0.347 62.941 63.200 0.148 0.000 0.918 214 S HN 0.639 nan 8.310 nan 0.000 0.517 215 P HA -0.055 nan 4.420 nan 0.000 0.225 215 P C 0.795 178.025 177.300 -0.117 0.000 1.148 215 P CA 1.433 64.513 63.100 -0.033 0.000 0.779 215 P CB -0.152 31.532 31.700 -0.028 0.000 0.780 216 D N -0.487 119.795 120.400 -0.198 0.000 2.328 216 D HA -0.050 4.608 4.640 0.031 0.000 0.221 216 D C 0.674 176.702 176.300 -0.454 0.000 1.072 216 D CA -0.274 53.558 54.000 -0.281 0.000 0.850 216 D CB -0.795 39.834 40.800 -0.285 0.000 0.922 216 D HN 0.232 nan 8.370 nan 0.000 0.516 217 R N 1.138 121.314 120.500 -0.540 0.000 2.523 217 R HA 0.034 4.393 4.340 0.031 0.000 0.281 217 R C -1.663 174.179 176.300 -0.765 0.000 0.969 217 R CA -0.584 54.995 56.100 -0.869 0.000 1.093 217 R CB -0.332 29.435 30.300 -0.888 0.000 0.917 217 R HN -0.083 nan 8.270 nan 0.000 0.408 218 P HA -0.072 nan 4.420 nan 0.000 0.233 218 P C 0.092 177.333 177.300 -0.097 0.000 1.167 218 P CA 0.770 63.686 63.100 -0.307 0.000 0.770 218 P CB -0.083 31.551 31.700 -0.111 0.000 0.837 219 W N -1.052 120.295 121.300 0.079 0.000 3.239 219 W HA 0.690 5.369 4.660 0.032 0.000 0.368 219 W C 0.098 176.680 176.519 0.106 0.000 1.154 219 W CA -1.040 56.357 57.345 0.086 0.000 1.860 219 W CB -1.214 28.305 29.460 0.099 0.000 1.094 219 W HN -0.150 nan 8.180 nan 0.000 0.643 220 A N 2.593 125.438 122.820 0.042 0.000 2.520 220 A HA 0.355 4.693 4.320 0.031 0.000 0.235 220 A C 0.413 178.088 177.584 0.151 0.000 1.065 220 A CA 0.150 52.265 52.037 0.130 0.000 0.764 220 A CB 0.259 19.273 19.000 0.024 0.000 1.002 220 A HN 0.332 nan 8.150 nan 0.000 0.502 221 K N 2.527 123.032 120.400 0.175 0.000 2.371 221 K HA 0.348 4.686 4.320 0.031 0.000 0.251 221 K C -2.443 174.206 176.600 0.081 0.000 0.934 221 K CA -1.818 54.545 56.287 0.127 0.000 0.798 221 K CB 1.731 34.319 32.500 0.146 0.000 1.204 221 K HN 0.208 nan 8.250 nan 0.000 0.427 222 P HA -0.306 nan 4.420 nan 0.000 0.222 222 P C 0.907 178.209 177.300 0.005 0.000 1.155 222 P CA 1.705 64.817 63.100 0.020 0.000 0.890 222 P CB 0.275 31.986 31.700 0.019 0.000 0.790 223 E N -1.517 118.692 120.200 0.015 0.000 2.489 223 E HA -0.009 4.359 4.350 0.031 0.000 0.193 223 E C -0.025 176.546 176.600 -0.049 0.000 1.057 223 E CA 0.319 56.711 56.400 -0.014 0.000 0.866 223 E CB -0.663 29.039 29.700 0.004 0.000 0.916 223 E HN 0.232 nan 8.360 nan 0.000 0.500 224 D N 3.908 124.296 120.400 -0.020 0.000 2.400 224 D HA 0.121 4.779 4.640 0.031 0.000 0.238 224 D C -1.964 174.141 176.300 -0.326 0.000 1.157 224 D CA -1.162 52.774 54.000 -0.107 0.000 0.889 224 D CB 0.235 41.095 40.800 0.101 0.000 1.199 224 D HN 0.082 nan 8.370 nan 0.000 0.436 225 P HA 0.041 nan 4.420 nan 0.000 0.269 225 P C -0.586 176.469 177.300 -0.407 0.000 1.215 225 P CA -0.245 62.460 63.100 -0.658 0.000 0.780 225 P CB 0.571 31.564 31.700 -1.178 0.000 0.898 226 S N 1.676 117.304 115.700 -0.120 0.000 2.733 226 S HA 0.283 4.772 4.470 0.031 0.000 0.307 226 S C 1.054 175.674 174.600 0.032 0.000 1.127 226 S CA -0.727 57.450 58.200 -0.038 0.000 1.097 226 S CB -0.163 63.006 63.200 -0.051 0.000 1.003 226 S HN 0.281 nan 8.310 nan 0.000 0.477 227 L N 4.370 125.571 121.223 -0.036 0.000 2.012 227 L HA -0.094 4.265 4.340 0.031 0.000 0.210 227 L C 2.152 178.961 176.870 -0.101 0.000 1.073 227 L CA 1.518 56.237 54.840 -0.202 0.000 0.748 227 L CB -0.365 41.517 42.059 -0.294 0.000 0.891 227 L HN 0.669 nan 8.230 nan 0.000 0.431 228 L N -0.688 120.500 121.223 -0.058 0.000 2.265 228 L HA -0.177 4.182 4.340 0.031 0.000 0.215 228 L C 1.796 178.645 176.870 -0.035 0.000 1.117 228 L CA 1.033 55.850 54.840 -0.039 0.000 0.782 228 L CB -0.267 41.778 42.059 -0.023 0.000 0.914 228 L HN 0.330 nan 8.230 nan 0.000 0.441 229 E N -1.280 118.899 120.200 -0.035 0.000 2.476 229 E HA -0.010 4.358 4.350 0.031 0.000 0.196 229 E C 0.043 176.619 176.600 -0.040 0.000 1.029 229 E CA -0.275 56.104 56.400 -0.035 0.000 0.896 229 E CB 0.299 29.979 29.700 -0.034 0.000 1.012 229 E HN 0.202 nan 8.360 nan 0.000 0.475 230 D N 1.973 122.347 120.400 -0.043 0.000 2.358 230 D HA -0.001 4.658 4.640 0.031 0.000 0.258 230 D C -1.599 174.657 176.300 -0.072 0.000 1.223 230 D CA -2.035 51.930 54.000 -0.058 0.000 0.886 230 D CB 1.313 42.078 40.800 -0.059 0.000 1.120 230 D HN -0.073 nan 8.370 nan 0.000 0.482 231 P HA -0.095 nan 4.420 nan 0.000 0.220 231 P C 1.100 178.368 177.300 -0.054 0.000 1.148 231 P CA 0.974 64.040 63.100 -0.056 0.000 0.803 231 P CB 0.290 31.958 31.700 -0.053 0.000 0.782 232 R N -0.485 119.954 120.500 -0.101 0.000 2.092 232 R HA 0.001 4.360 4.340 0.031 0.000 0.231 232 R C 2.396 178.706 176.300 0.017 0.000 1.119 232 R CA 1.139 57.199 56.100 -0.067 0.000 0.970 232 R CB -0.863 29.307 30.300 -0.216 0.000 0.864 232 R HN 0.249 nan 8.270 nan 0.000 0.440 233 I N 1.134 121.694 120.570 -0.017 0.000 2.353 233 I HA -0.200 3.989 4.170 0.031 0.000 0.248 233 I C 1.947 178.073 176.117 0.016 0.000 1.119 233 I CA 1.155 62.475 61.300 0.033 0.000 1.417 233 I CB -0.279 37.713 38.000 -0.012 0.000 1.078 233 I HN 0.087 nan 8.210 nan 0.000 0.421 234 K N 1.394 121.789 120.400 -0.008 0.000 2.152 234 K HA -0.149 4.190 4.320 0.031 0.000 0.206 234 K C 2.248 178.851 176.600 0.006 0.000 1.048 234 K CA 1.569 57.852 56.287 -0.006 0.000 0.933 234 K CB -0.286 32.203 32.500 -0.018 0.000 0.721 234 K HN 0.334 nan 8.250 nan 0.000 0.447 235 A N 1.694 124.522 122.820 0.012 0.000 1.898 235 A HA -0.096 4.242 4.320 0.031 0.000 0.216 235 A C 2.150 179.756 177.584 0.038 0.000 1.181 235 A CA 0.994 53.042 52.037 0.017 0.000 0.620 235 A CB -0.476 18.535 19.000 0.017 0.000 0.819 235 A HN 0.147 nan 8.150 nan 0.000 0.442 236 I N -0.106 120.505 120.570 0.067 0.000 2.179 236 I HA -0.303 3.885 4.170 0.031 0.000 0.242 236 I C 2.994 179.209 176.117 0.164 0.000 1.088 236 I CA 1.083 62.456 61.300 0.122 0.000 1.357 236 I CB -0.404 37.674 38.000 0.129 0.000 1.051 236 I HN 0.360 nan 8.210 nan 0.000 0.409 237 A N 0.869 123.742 122.820 0.088 0.000 1.908 237 A HA -0.236 4.102 4.320 0.031 0.000 0.218 237 A C 2.553 180.150 177.584 0.022 0.000 1.181 237 A CA 2.109 54.173 52.037 0.044 0.000 0.627 237 A CB -0.907 18.092 19.000 -0.002 0.000 0.818 237 A HN 0.458 nan 8.150 nan 0.000 0.445 238 A N -0.053 122.772 122.820 0.008 0.000 1.933 238 A HA -0.193 4.146 4.320 0.031 0.000 0.218 238 A C 2.110 179.676 177.584 -0.030 0.000 1.175 238 A CA 2.145 54.172 52.037 -0.016 0.000 0.628 238 A CB -0.495 18.496 19.000 -0.016 0.000 0.814 238 A HN 0.635 nan 8.150 nan 0.000 0.444 239 K N -1.063 119.316 120.400 -0.035 0.000 2.103 239 K HA -0.211 4.128 4.320 0.031 0.000 0.207 239 K C 1.457 177.932 176.600 -0.209 0.000 1.048 239 K CA 1.751 57.964 56.287 -0.123 0.000 0.930 239 K CB -0.297 32.112 32.500 -0.151 0.000 0.716 239 K HN 0.661 nan 8.250 nan 0.000 0.444 240 H N 0.122 119.156 119.070 -0.060 0.000 2.539 240 H HA 0.121 4.696 4.556 0.031 0.000 0.269 240 H C -0.212 175.011 175.328 -0.176 0.000 0.980 240 H CA 0.484 56.467 56.048 -0.108 0.000 1.152 240 H CB -0.005 29.668 29.762 -0.148 0.000 1.407 240 H HN 0.370 nan 8.280 nan 0.000 0.564 241 N N 1.304 119.971 118.700 -0.055 0.000 2.740 241 N HA -0.157 4.602 4.740 0.031 0.000 0.248 241 N C -0.603 174.821 175.510 -0.143 0.000 1.062 241 N CA 0.492 53.495 53.050 -0.080 0.000 0.704 241 N CB -0.130 38.320 38.487 -0.063 0.000 0.968 241 N HN 0.216 nan 8.380 nan 0.000 0.547 242 K N -0.314 119.976 120.400 -0.182 0.000 2.395 242 K HA 0.506 4.844 4.320 0.031 0.000 0.245 242 K C 0.473 176.988 176.600 -0.141 0.000 1.017 242 K CA -0.483 55.645 56.287 -0.266 0.000 0.852 242 K CB 1.276 33.405 32.500 -0.618 0.000 1.311 242 K HN 0.158 nan 8.250 nan 0.000 0.452 243 T N -2.220 112.269 114.554 -0.108 0.000 2.874 243 T HA 0.155 4.523 4.350 0.031 0.000 0.281 243 T C 1.247 175.928 174.700 -0.032 0.000 0.994 243 T CA -0.280 61.790 62.100 -0.050 0.000 1.015 243 T CB 0.827 69.681 68.868 -0.024 0.000 1.028 243 T HN 0.414 nan 8.240 nan 0.000 0.523 244 T N 1.257 115.802 114.554 -0.015 0.000 2.746 244 T HA -0.032 4.336 4.350 0.031 0.000 0.267 244 T C 2.378 177.085 174.700 0.012 0.000 1.039 244 T CA 1.396 63.493 62.100 -0.005 0.000 1.142 244 T CB -0.833 68.027 68.868 -0.013 0.000 0.866 244 T HN 0.799 nan 8.240 nan 0.000 0.444 245 A N 1.284 124.113 122.820 0.015 0.000 1.940 245 A HA -0.190 4.148 4.320 0.031 0.000 0.219 245 A C 2.263 179.880 177.584 0.056 0.000 1.176 245 A CA 1.609 53.667 52.037 0.035 0.000 0.631 245 A CB -0.612 18.410 19.000 0.036 0.000 0.814 245 A HN 0.551 nan 8.150 nan 0.000 0.446 246 Q N -0.683 119.150 119.800 0.055 0.000 2.079 246 Q HA -0.090 4.269 4.340 0.031 0.000 0.200 246 Q C 2.165 178.289 176.000 0.207 0.000 0.974 246 Q CA 1.514 57.380 55.803 0.106 0.000 0.840 246 Q CB -0.308 28.457 28.738 0.045 0.000 0.898 246 Q HN 0.494 nan 8.270 nan 0.000 0.430 247 V N 1.184 121.191 119.914 0.155 0.000 2.295 247 V HA -0.265 3.873 4.120 0.031 0.000 0.246 247 V C 2.150 178.324 176.094 0.132 0.000 1.049 247 V CA 1.625 64.030 62.300 0.175 0.000 1.024 247 V CB -0.489 31.386 31.823 0.085 0.000 0.648 247 V HN 0.355 nan 8.190 nan 0.000 0.447 248 L N -0.859 120.420 121.223 0.093 0.000 2.265 248 L HA -0.152 4.207 4.340 0.031 0.000 0.215 248 L C 2.183 179.139 176.870 0.143 0.000 1.117 248 L CA 1.381 56.294 54.840 0.122 0.000 0.782 248 L CB -0.442 41.663 42.059 0.076 0.000 0.914 248 L HN 0.303 nan 8.230 nan 0.000 0.441 249 I N -0.951 119.670 120.570 0.085 0.000 2.480 249 I HA -0.148 4.041 4.170 0.031 0.000 0.251 249 I C 2.660 178.745 176.117 -0.053 0.000 1.124 249 I CA 0.450 61.763 61.300 0.021 0.000 1.444 249 I CB -0.048 37.947 38.000 -0.008 0.000 1.098 249 I HN 0.104 nan 8.210 nan 0.000 0.428 250 R N 0.954 121.421 120.500 -0.055 0.000 2.148 250 R HA -0.174 4.184 4.340 0.031 0.000 0.227 250 R C 2.123 178.356 176.300 -0.111 0.000 1.103 250 R CA 1.273 57.244 56.100 -0.215 0.000 0.983 250 R CB -0.650 29.392 30.300 -0.430 0.000 0.874 250 R HN 0.247 nan 8.270 nan 0.000 0.451 251 F N 2.557 122.428 119.950 -0.132 0.000 2.025 251 F HA -0.075 4.471 4.527 0.031 0.000 0.297 251 F C -1.026 174.718 175.800 -0.094 0.000 1.132 251 F CA 1.247 59.188 58.000 -0.098 0.000 1.191 251 F CB -1.207 37.764 39.000 -0.048 0.000 0.963 251 F HN 0.067 nan 8.300 nan 0.000 0.481 252 P HA -0.201 nan 4.420 nan 0.000 0.218 252 P C 1.970 179.113 177.300 -0.262 0.000 1.149 252 P CA 2.043 64.907 63.100 -0.394 0.000 0.817 252 P CB -0.447 31.125 31.700 -0.213 0.000 0.785 253 M N -0.628 118.846 119.600 -0.210 0.000 2.149 253 M HA -0.173 4.325 4.480 0.031 0.000 0.261 253 M C 2.189 178.379 176.300 -0.184 0.000 1.064 253 M CA 1.797 56.981 55.300 -0.193 0.000 1.102 253 M CB -0.870 31.580 32.600 -0.250 0.000 1.369 253 M HN -0.006 nan 8.290 nan 0.000 0.408 254 Q N -0.214 119.465 119.800 -0.200 0.000 2.444 254 Q HA 0.013 4.371 4.340 0.031 0.000 0.206 254 Q C 1.037 176.942 176.000 -0.158 0.000 0.948 254 Q CA 0.377 56.082 55.803 -0.162 0.000 0.946 254 Q CB 0.239 28.895 28.738 -0.138 0.000 1.027 254 Q HN 0.493 nan 8.270 nan 0.000 0.513 255 R N 0.148 120.524 120.500 -0.207 0.000 2.427 255 R HA 0.129 4.488 4.340 0.031 0.000 0.262 255 R C -0.357 175.855 176.300 -0.148 0.000 0.943 255 R CA -0.064 55.917 56.100 -0.198 0.000 1.081 255 R CB 0.089 30.211 30.300 -0.297 0.000 1.166 255 R HN 0.256 nan 8.270 nan 0.000 0.534 256 N N 0.741 119.365 118.700 -0.127 0.000 2.721 256 N HA -0.185 4.573 4.740 0.031 0.000 0.249 256 N C -0.905 174.545 175.510 -0.100 0.000 1.072 256 N CA 0.430 53.419 53.050 -0.101 0.000 0.710 256 N CB -1.072 37.366 38.487 -0.081 0.000 0.993 256 N HN 0.221 nan 8.380 nan 0.000 0.547 257 L N -0.490 120.662 121.223 -0.119 0.000 2.375 257 L HA 0.610 4.969 4.340 0.031 0.000 0.268 257 L C 0.728 177.555 176.870 -0.072 0.000 1.058 257 L CA -1.235 53.545 54.840 -0.099 0.000 0.803 257 L CB 0.952 42.935 42.059 -0.126 0.000 1.212 257 L HN -0.165 nan 8.230 nan 0.000 0.451 258 V N 1.965 121.859 119.914 -0.034 0.000 2.509 258 V HA 0.416 4.555 4.120 0.031 0.000 0.284 258 V C -0.063 176.056 176.094 0.042 0.000 1.047 258 V CA -0.424 61.888 62.300 0.021 0.000 0.952 258 V CB 1.973 33.830 31.823 0.057 0.000 0.988 258 V HN 0.471 nan 8.190 nan 0.000 0.469 259 V N 6.664 126.610 119.914 0.053 0.000 2.841 259 V HA 0.648 4.787 4.120 0.031 0.000 0.310 259 V C -0.580 175.557 176.094 0.072 0.000 1.090 259 V CA -0.584 61.750 62.300 0.057 0.000 0.930 259 V CB 2.090 33.920 31.823 0.012 0.000 1.014 259 V HN 0.815 nan 8.190 nan 0.000 0.425 260 I N 4.204 124.837 120.570 0.105 0.000 2.925 260 I HA 0.542 4.730 4.170 0.031 0.000 0.296 260 I C -2.600 173.599 176.117 0.137 0.000 1.413 260 I CA -1.754 59.600 61.300 0.091 0.000 0.932 260 I CB 1.401 39.451 38.000 0.083 0.000 1.873 260 I HN 0.376 nan 8.210 nan 0.000 0.619 261 P HA -0.008 nan 4.420 nan 0.000 0.265 261 P C -0.648 176.722 177.300 0.117 0.000 1.193 261 P CA 0.131 63.315 63.100 0.139 0.000 0.765 261 P CB 1.218 33.004 31.700 0.143 0.000 0.823 262 K N 2.275 122.726 120.400 0.084 0.000 2.159 262 K HA 0.464 4.803 4.320 0.031 0.000 0.266 262 K C -0.908 175.695 176.600 0.005 0.000 0.975 262 K CA -0.411 55.896 56.287 0.033 0.000 0.865 262 K CB 1.102 33.609 32.500 0.011 0.000 1.087 262 K HN 0.484 nan 8.250 nan 0.000 0.446 263 S N 2.052 117.739 115.700 -0.021 0.000 2.550 263 S HA 0.368 4.857 4.470 0.031 0.000 0.270 263 S C -0.179 174.388 174.600 -0.055 0.000 1.145 263 S CA -0.508 57.672 58.200 -0.033 0.000 0.852 263 S CB 1.234 64.432 63.200 -0.004 0.000 1.119 263 S HN 0.421 nan 8.310 nan 0.000 0.465 264 V N 0.611 120.493 119.914 -0.053 0.000 3.427 264 V HA 0.440 4.578 4.120 0.031 0.000 0.305 264 V C 0.321 176.392 176.094 -0.039 0.000 1.412 264 V CA -0.008 62.261 62.300 -0.051 0.000 1.086 264 V CB -0.013 31.779 31.823 -0.050 0.000 0.964 264 V HN 0.705 nan 8.190 nan 0.000 0.439 265 T N 3.722 118.258 114.554 -0.029 0.000 2.747 265 T HA 0.336 4.705 4.350 0.031 0.000 0.301 265 T C -1.663 173.034 174.700 -0.006 0.000 0.952 265 T CA -0.638 61.453 62.100 -0.016 0.000 0.983 265 T CB 1.454 70.316 68.868 -0.011 0.000 0.930 265 T HN 0.222 nan 8.240 nan 0.000 0.494 266 P HA -0.176 nan 4.420 nan 0.000 0.217 266 P C 1.421 178.735 177.300 0.025 0.000 1.151 266 P CA 0.897 63.999 63.100 0.003 0.000 0.849 266 P CB 0.311 32.011 31.700 0.000 0.000 0.787 267 E N -0.361 119.854 120.200 0.024 0.000 2.152 267 E HA -0.164 4.204 4.350 0.031 0.000 0.192 267 E C 1.920 178.552 176.600 0.053 0.000 0.983 267 E CA 0.704 57.126 56.400 0.037 0.000 0.818 267 E CB -0.049 29.666 29.700 0.025 0.000 0.758 267 E HN 0.157 nan 8.360 nan 0.000 0.467 268 R N 0.105 120.633 120.500 0.046 0.000 2.093 268 R HA 0.015 4.373 4.340 0.031 0.000 0.224 268 R C 2.481 178.846 176.300 0.108 0.000 1.101 268 R CA 1.003 57.141 56.100 0.063 0.000 0.979 268 R CB -0.186 30.138 30.300 0.039 0.000 0.877 268 R HN 0.236 nan 8.270 nan 0.000 0.441 269 I N 0.914 121.540 120.570 0.093 0.000 2.151 269 I HA -0.321 3.868 4.170 0.031 0.000 0.243 269 I C 2.594 178.891 176.117 0.300 0.000 1.080 269 I CA 1.576 62.960 61.300 0.140 0.000 1.339 269 I CB -0.396 37.602 38.000 -0.004 0.000 1.039 269 I HN 0.207 nan 8.210 nan 0.000 0.409 270 A N 0.144 123.086 122.820 0.203 0.000 1.898 270 A HA -0.244 4.094 4.320 0.031 0.000 0.216 270 A C 2.322 180.042 177.584 0.226 0.000 1.181 270 A CA 1.754 53.921 52.037 0.217 0.000 0.620 270 A CB -0.648 18.430 19.000 0.131 0.000 0.819 270 A HN 0.531 nan 8.150 nan 0.000 0.442 271 E N 0.164 120.462 120.200 0.165 0.000 2.058 271 E HA -0.267 4.102 4.350 0.031 0.000 0.194 271 E C 1.509 178.199 176.600 0.151 0.000 0.997 271 E CA 1.595 58.072 56.400 0.129 0.000 0.801 271 E CB -0.250 29.501 29.700 0.085 0.000 0.746 271 E HN 0.506 nan 8.360 nan 0.000 0.450 272 N N -0.296 118.518 118.700 0.190 0.000 2.364 272 N HA -0.138 4.620 4.740 0.031 0.000 0.183 272 N C 1.210 176.812 175.510 0.155 0.000 1.022 272 N CA 0.734 53.894 53.050 0.183 0.000 0.883 272 N CB -0.314 38.323 38.487 0.250 0.000 0.965 272 N HN 0.241 nan 8.380 nan 0.000 0.438 273 F N 1.059 121.036 119.950 0.045 0.000 2.664 273 F HA 0.159 4.704 4.527 0.030 0.000 0.296 273 F C 0.660 176.485 175.800 0.042 0.000 1.125 273 F CA 0.347 58.303 58.000 -0.073 0.000 1.444 273 F CB 0.290 39.212 39.000 -0.129 0.000 1.114 273 F HN -0.203 nan 8.300 nan 0.000 0.576 274 K N 1.040 121.517 120.400 0.128 0.000 2.737 274 K HA 0.152 4.490 4.320 0.031 0.000 0.251 274 K C 0.363 177.004 176.600 0.069 0.000 1.280 274 K CA 0.053 56.411 56.287 0.119 0.000 1.219 274 K CB 0.018 32.604 32.500 0.143 0.000 1.587 274 K HN 0.181 nan 8.250 nan 0.000 0.279 275 V N -2.883 116.948 119.914 -0.139 0.000 3.252 275 V HA 0.212 4.350 4.120 0.031 0.000 0.320 275 V C 0.470 176.266 176.094 -0.496 0.000 1.459 275 V CA -0.224 61.947 62.300 -0.216 0.000 1.095 275 V CB -0.568 31.014 31.823 -0.403 0.000 0.997 275 V HN 0.257 nan 8.190 nan 0.000 0.469 276 F N 2.260 122.128 119.950 -0.136 0.000 2.695 276 F HA 0.318 4.863 4.527 0.030 0.000 0.303 276 F C 1.413 177.173 175.800 -0.067 0.000 1.091 276 F CA 0.154 58.059 58.000 -0.159 0.000 1.300 276 F CB 0.407 39.296 39.000 -0.185 0.000 1.071 276 F HN 0.386 nan 8.300 nan 0.000 0.578 277 D N -0.344 120.154 120.400 0.163 0.000 2.462 277 D HA 0.119 4.778 4.640 0.031 0.000 0.221 277 D C -0.042 176.404 176.300 0.244 0.000 1.173 277 D CA -0.066 54.040 54.000 0.176 0.000 0.831 277 D CB -0.588 40.316 40.800 0.172 0.000 1.001 277 D HN 0.187 nan 8.370 nan 0.000 0.499 278 F N -1.350 118.592 119.950 -0.013 0.000 2.686 278 F HA 0.738 5.283 4.527 0.031 0.000 0.311 278 F C -1.411 174.356 175.800 -0.055 0.000 1.128 278 F CA -1.263 56.729 58.000 -0.014 0.000 0.946 278 F CB 1.316 40.307 39.000 -0.015 0.000 1.336 278 F HN -0.267 nan 8.300 nan 0.000 0.457 279 E N 2.082 122.240 120.200 -0.070 0.000 2.248 279 E HA 0.528 4.897 4.350 0.031 0.000 0.267 279 E C -1.377 175.152 176.600 -0.118 0.000 0.877 279 E CA -0.966 55.309 56.400 -0.209 0.000 0.759 279 E CB 2.581 32.248 29.700 -0.054 0.000 1.182 279 E HN 0.668 nan 8.360 nan 0.000 0.418 280 L N 2.440 123.528 121.223 -0.224 0.000 2.380 280 L HA 0.181 4.540 4.340 0.031 0.000 0.273 280 L C 0.702 177.599 176.870 0.045 0.000 1.138 280 L CA -0.239 54.550 54.840 -0.085 0.000 0.832 280 L CB 0.752 42.769 42.059 -0.071 0.000 1.124 280 L HN 0.563 nan 8.230 nan 0.000 0.454 281 S N 0.529 116.312 115.700 0.139 0.000 2.593 281 S HA 0.062 4.550 4.470 0.031 0.000 0.269 281 S C 1.249 175.882 174.600 0.056 0.000 1.334 281 S CA -0.250 58.006 58.200 0.093 0.000 1.015 281 S CB 1.349 64.611 63.200 0.103 0.000 0.912 281 S HN 0.725 nan 8.310 nan 0.000 0.541 282 S N 0.690 116.411 115.700 0.035 0.000 2.402 282 S HA -0.283 4.205 4.470 0.031 0.000 0.233 282 S C 1.809 176.423 174.600 0.023 0.000 1.030 282 S CA 1.391 59.605 58.200 0.023 0.000 1.003 282 S CB -0.790 62.418 63.200 0.013 0.000 0.813 282 S HN 0.865 nan 8.310 nan 0.000 0.477 283 Q N 1.051 120.866 119.800 0.026 0.000 2.137 283 Q HA -0.137 4.222 4.340 0.031 0.000 0.198 283 Q C 1.251 177.257 176.000 0.009 0.000 0.960 283 Q CA 1.343 57.155 55.803 0.015 0.000 0.847 283 Q CB -0.158 28.591 28.738 0.019 0.000 0.915 283 Q HN 0.466 nan 8.270 nan 0.000 0.448 284 D N 0.240 120.663 120.400 0.037 0.000 2.123 284 D HA -0.192 4.466 4.640 0.031 0.000 0.196 284 D C 1.873 178.162 176.300 -0.018 0.000 0.992 284 D CA 1.222 55.242 54.000 0.032 0.000 0.833 284 D CB -0.047 40.817 40.800 0.107 0.000 0.954 284 D HN 0.343 nan 8.370 nan 0.000 0.455 285 M N 0.257 119.878 119.600 0.035 0.000 2.132 285 M HA -0.084 4.414 4.480 0.031 0.000 0.263 285 M C 2.214 178.545 176.300 0.052 0.000 1.065 285 M CA 1.132 56.496 55.300 0.105 0.000 1.122 285 M CB -1.222 31.448 32.600 0.116 0.000 1.365 285 M HN -0.061 nan 8.290 nan 0.000 0.411 286 T N 0.486 115.039 114.554 -0.001 0.000 2.867 286 T HA -0.084 4.285 4.350 0.031 0.000 0.268 286 T C 1.822 176.449 174.700 -0.123 0.000 1.057 286 T CA 1.697 63.779 62.100 -0.031 0.000 1.136 286 T CB -0.223 68.634 68.868 -0.019 0.000 0.874 286 T HN 0.401 nan 8.240 nan 0.000 0.466 287 T N 2.354 116.805 114.554 -0.171 0.000 2.746 287 T HA 0.049 4.417 4.350 0.031 0.000 0.267 287 T C 1.933 176.174 174.700 -0.765 0.000 1.039 287 T CA 0.874 62.781 62.100 -0.322 0.000 1.142 287 T CB -0.369 68.387 68.868 -0.187 0.000 0.866 287 T HN 0.257 nan 8.240 nan 0.000 0.444 288 L N 0.369 121.216 121.223 -0.628 0.000 2.093 288 L HA 0.028 4.387 4.340 0.031 0.000 0.208 288 L C 2.383 178.885 176.870 -0.613 0.000 1.085 288 L CA 0.863 55.170 54.840 -0.889 0.000 0.755 288 L CB -0.564 40.842 42.059 -1.088 0.000 0.904 288 L HN 0.234 nan 8.230 nan 0.000 0.435 289 L N -0.387 120.693 121.223 -0.239 0.000 2.127 289 L HA -0.209 4.150 4.340 0.031 0.000 0.211 289 L C 2.809 179.647 176.870 -0.052 0.000 1.089 289 L CA 1.471 56.316 54.840 0.008 0.000 0.757 289 L CB -0.647 41.461 42.059 0.082 0.000 0.899 289 L HN 0.415 nan 8.230 nan 0.000 0.434 290 S N -1.028 114.560 115.700 -0.187 0.000 2.447 290 S HA -0.174 4.314 4.470 0.031 0.000 0.233 290 S C 1.721 176.387 174.600 0.110 0.000 1.006 290 S CA 0.597 58.757 58.200 -0.067 0.000 0.957 290 S CB -0.497 62.642 63.200 -0.101 0.000 0.773 290 S HN 0.397 nan 8.310 nan 0.000 0.507 291 Y N 2.125 122.472 120.300 0.079 0.000 2.578 291 Y HA 0.344 4.912 4.550 0.030 0.000 0.297 291 Y C 1.026 177.067 175.900 0.234 0.000 1.176 291 Y CA -1.400 56.791 58.100 0.151 0.000 1.315 291 Y CB -1.803 36.759 38.460 0.170 0.000 1.031 291 Y HN 0.316 nan 8.280 nan 0.000 0.524 292 N N 2.375 121.260 118.700 0.308 0.000 2.293 292 N HA -0.133 4.625 4.740 0.031 0.000 0.253 292 N C 0.859 176.508 175.510 0.232 0.000 1.248 292 N CA 0.473 53.688 53.050 0.275 0.000 0.845 292 N CB 0.365 38.953 38.487 0.170 0.000 1.073 292 N HN 0.478 nan 8.380 nan 0.000 0.464 293 R N 1.356 122.008 120.500 0.253 0.000 2.544 293 R HA 0.248 4.607 4.340 0.031 0.000 0.426 293 R C -0.439 175.985 176.300 0.206 0.000 0.943 293 R CA -0.563 55.640 56.100 0.171 0.000 1.162 293 R CB -0.476 29.865 30.300 0.068 0.000 1.588 293 R HN 0.421 nan 8.270 nan 0.000 0.563 294 N N 0.861 119.691 118.700 0.216 0.000 2.727 294 N HA -0.218 4.541 4.740 0.031 0.000 0.249 294 N C -1.366 174.286 175.510 0.236 0.000 1.048 294 N CA 1.411 54.566 53.050 0.174 0.000 0.714 294 N CB -1.070 37.489 38.487 0.120 0.000 0.959 294 N HN 0.538 nan 8.380 nan 0.000 0.544 295 W N 1.599 122.995 121.300 0.161 0.000 2.316 295 W HA 0.345 5.025 4.660 0.033 0.000 0.308 295 W C 0.141 176.821 176.519 0.268 0.000 1.106 295 W CA -0.652 56.810 57.345 0.195 0.000 1.262 295 W CB 0.616 30.191 29.460 0.190 0.000 1.233 295 W HN -0.048 nan 8.180 nan 0.000 0.447 296 R N 5.258 125.474 120.500 -0.472 0.000 2.295 296 R HA 0.242 4.600 4.340 0.031 0.000 0.324 296 R C 0.652 176.555 176.300 -0.662 0.000 0.968 296 R CA -0.503 55.321 56.100 -0.460 0.000 0.837 296 R CB 1.820 31.967 30.300 -0.255 0.000 1.133 296 R HN 0.517 nan 8.270 nan 0.000 0.450 297 V N 1.633 121.267 119.914 -0.467 0.000 2.358 297 V HA -0.179 3.960 4.120 0.031 0.000 0.246 297 V C 0.745 177.111 176.094 0.454 0.000 1.047 297 V CA 1.367 63.663 62.300 -0.007 0.000 1.035 297 V CB 0.116 32.074 31.823 0.225 0.000 0.658 297 V HN 0.750 nan 8.190 nan 0.000 0.452 298 C N 1.231 120.787 119.300 0.427 0.000 2.258 298 C HA 0.798 5.277 4.460 0.031 0.000 0.321 298 C C 0.463 175.743 174.990 0.483 0.000 1.168 298 C CA -0.257 59.091 59.018 0.550 0.000 1.531 298 C CB -0.513 27.697 27.740 0.784 0.000 2.095 298 C HN 0.550 nan 8.230 nan 0.000 0.449 299 A N 3.765 126.726 122.820 0.235 0.000 3.024 299 A HA 0.359 4.698 4.320 0.031 0.000 0.251 299 A C -0.800 176.827 177.584 0.071 0.000 1.267 299 A CA -0.431 51.788 52.037 0.303 0.000 1.050 299 A CB -0.330 18.900 19.000 0.382 0.000 1.400 299 A HN 0.673 nan 8.150 nan 0.000 0.756 300 L N 1.268 122.436 121.223 -0.090 0.000 2.534 300 L HA 0.176 4.535 4.340 0.031 0.000 0.271 300 L C 1.464 178.271 176.870 -0.106 0.000 1.178 300 L CA 0.049 54.763 54.840 -0.210 0.000 0.907 300 L CB 0.437 42.356 42.059 -0.234 0.000 1.164 300 L HN 0.682 nan 8.230 nan 0.000 0.482 301 L N 3.939 125.078 121.223 -0.140 0.000 2.013 301 L HA -0.213 4.146 4.340 0.031 0.000 0.212 301 L C 2.469 179.267 176.870 -0.121 0.000 1.073 301 L CA 2.284 57.056 54.840 -0.114 0.000 0.753 301 L CB -0.661 41.337 42.059 -0.102 0.000 0.890 301 L HN 0.975 nan 8.230 nan 0.000 0.432 302 S N -2.672 112.955 115.700 -0.121 0.000 2.465 302 S HA -0.184 4.305 4.470 0.031 0.000 0.241 302 S C 1.731 176.266 174.600 -0.108 0.000 1.000 302 S CA 1.086 59.219 58.200 -0.112 0.000 0.964 302 S CB -1.374 61.756 63.200 -0.118 0.000 0.763 302 S HN 0.555 nan 8.310 nan 0.000 0.512 303 C N 2.117 121.364 119.300 -0.088 0.000 2.906 303 C HA 0.281 4.760 4.460 0.031 0.000 0.274 303 C C 2.711 177.651 174.990 -0.085 0.000 1.257 303 C CA 0.192 59.194 59.018 -0.028 0.000 1.695 303 C CB -1.177 26.594 27.740 0.050 0.000 1.958 303 C HN 0.841 nan 8.230 nan 0.000 0.619 304 T N -2.555 111.811 114.554 -0.314 0.000 3.072 304 T HA -0.083 4.285 4.350 0.031 0.000 0.266 304 T C 1.563 176.092 174.700 -0.286 0.000 1.127 304 T CA 1.523 63.190 62.100 -0.722 0.000 1.107 304 T CB -0.197 68.338 68.868 -0.555 0.000 0.910 304 T HN 0.354 nan 8.240 nan 0.000 0.513 305 S N -0.147 115.489 115.700 -0.106 0.000 2.535 305 S HA 0.105 4.593 4.470 0.031 0.000 0.214 305 S C 0.608 175.239 174.600 0.052 0.000 0.980 305 S CA -0.621 57.566 58.200 -0.022 0.000 0.907 305 S CB -0.539 62.630 63.200 -0.051 0.000 0.790 305 S HN 0.683 nan 8.310 nan 0.000 0.510 306 H N 2.808 121.884 119.070 0.011 0.000 3.001 306 H HA 0.019 4.591 4.556 0.027 0.000 0.334 306 H C 1.541 176.919 175.328 0.083 0.000 1.034 306 H CA 0.928 57.004 56.048 0.047 0.000 1.420 306 H CB 0.810 30.621 29.762 0.082 0.000 1.405 306 H HN 0.313 nan 8.280 nan 0.000 0.593 307 K N 3.560 123.942 120.400 -0.030 0.000 2.211 307 K HA -0.151 4.187 4.320 0.031 0.000 0.204 307 K C -0.120 176.558 176.600 0.131 0.000 1.047 307 K CA 1.830 58.138 56.287 0.035 0.000 0.935 307 K CB 0.275 32.734 32.500 -0.068 0.000 0.728 307 K HN 0.492 nan 8.250 nan 0.000 0.452 308 D N -0.047 120.493 120.400 0.234 0.000 2.402 308 D HA -0.011 4.648 4.640 0.031 0.000 0.216 308 D C -0.534 175.762 176.300 -0.006 0.000 1.128 308 D CA -0.352 53.717 54.000 0.116 0.000 0.833 308 D CB -0.187 40.676 40.800 0.106 0.000 0.971 308 D HN 0.173 nan 8.370 nan 0.000 0.503 309 Y N 3.572 123.825 120.300 -0.079 0.000 2.802 309 Y HA -0.014 4.553 4.550 0.027 0.000 0.333 309 Y C -1.309 174.308 175.900 -0.473 0.000 1.244 309 Y CA -0.937 56.980 58.100 -0.305 0.000 1.558 309 Y CB 0.964 39.218 38.460 -0.342 0.000 1.233 309 Y HN -0.051 nan 8.280 nan 0.000 0.547 310 P HA -0.010 nan 4.420 nan 0.000 0.245 310 P C -0.172 176.754 177.300 -0.622 0.000 1.203 310 P CA 0.844 63.449 63.100 -0.824 0.000 0.792 310 P CB 0.237 31.428 31.700 -0.848 0.000 0.997 311 F N -1.122 118.448 119.950 -0.634 0.000 2.772 311 F HA 0.263 4.812 4.527 0.037 0.000 0.302 311 F C 1.900 177.768 175.800 0.113 0.000 1.136 311 F CA -0.872 57.015 58.000 -0.188 0.000 1.322 311 F CB -0.933 37.994 39.000 -0.122 0.000 0.967 311 F HN -0.047 nan 8.300 nan 0.000 0.513 312 H N 0.431 119.725 119.070 0.374 0.000 2.343 312 H HA -0.033 4.540 4.556 0.029 0.000 0.303 312 H C 0.960 176.397 175.328 0.181 0.000 1.068 312 H CA 0.866 57.079 56.048 0.275 0.000 1.359 312 H CB -0.271 29.606 29.762 0.191 0.000 1.402 312 H HN 0.396 nan 8.280 nan 0.000 0.515 313 E N 2.005 122.357 120.200 0.253 0.000 2.398 313 E HA -0.053 4.315 4.350 0.031 0.000 0.263 313 E C 1.009 177.692 176.600 0.139 0.000 1.046 313 E CA -0.102 56.379 56.400 0.136 0.000 0.908 313 E CB 1.132 30.858 29.700 0.042 0.000 0.963 313 E HN 0.143 nan 8.360 nan 0.000 0.431 314 E N 2.381 122.656 120.200 0.124 0.000 2.113 314 E HA -0.206 4.163 4.350 0.031 0.000 0.210 314 E C 0.004 176.822 176.600 0.363 0.000 1.040 314 E CA 2.562 59.096 56.400 0.223 0.000 0.847 314 E CB -0.140 29.721 29.700 0.269 0.000 0.755 314 E HN 0.521 nan 8.360 nan 0.000 0.459 315 F N 0.000 119.973 119.950 0.038 0.000 2.286 315 F HA 0.000 4.547 4.527 0.034 0.000 0.279 315 F CA 0.000 58.036 58.000 0.060 0.000 1.383 315 F CB 0.000 39.022 39.000 0.037 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574