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 1nji_1_D DATA FIRST_RESID 1 DATA SEQUENCE PQPSRPRKGS LGFGPRKRST SETPRFNSWP SDDGQPGVQG FAGYKAGMTH DATA SEQUENCE VVLVNDEPNS PREGMEETVP VTVIETPPMR AVALRAYEDT PYGQRPLTEV DATA SEQUENCE WTDEFHSELD RTLDVPEDHD PDAAEEQIRD AHEAGDLGDL RLITHTVPDA DATA SEQUENCE VPSVPKKKPD VMETRVGGGS VSDRLDHALD IVEDGGEHAM NDIFRAGEYA DATA SEQUENCE DVAGVTKGKG TQGPVKRWGV QKRKGKHARQ GWRRRIGNLG PWNPSRVRST DATA SEQUENCE VPQQGQTGYH QRTELNKRLI DIGEGDEPTV DGGFVNYGEV DGPYTLVKGS DATA SEQUENCE VPGPDKRLVR FRPAVRPNDQ PRLDPEVRYV SNESNQG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.298 177.300 -0.003 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 1 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 2 Q N 0.684 120.482 119.800 -0.002 0.000 2.389 2 Q HA -0.068 4.272 4.340 0.000 0.000 0.320 2 Q C -2.306 173.692 176.000 -0.002 0.000 1.284 2 Q CA 0.395 56.195 55.803 -0.003 0.000 0.829 2 Q CB -1.341 27.393 28.738 -0.006 0.000 0.948 2 Q HN 0.314 nan 8.270 nan 0.000 0.310 3 P HA 0.135 nan 4.420 nan 0.000 0.269 3 P C -0.063 177.238 177.300 0.000 0.000 1.209 3 P CA -0.011 63.089 63.100 0.001 0.000 0.776 3 P CB 0.718 32.420 31.700 0.003 0.000 0.876 4 S N 1.860 117.561 115.700 0.001 0.000 2.606 4 S HA 0.393 4.863 4.470 0.000 0.000 0.257 4 S C 0.171 174.773 174.600 0.003 0.000 1.327 4 S CA -0.133 58.067 58.200 0.001 0.000 0.984 4 S CB 0.151 63.352 63.200 0.002 0.000 0.941 4 S HN 0.527 nan 8.310 nan 0.000 0.576 5 R N 1.065 121.567 120.500 0.004 0.000 3.971 5 R HA 0.182 4.522 4.340 0.000 0.000 0.243 5 R C -3.326 172.980 176.300 0.009 0.000 1.054 5 R CA -0.988 55.116 56.100 0.008 0.000 1.243 5 R CB 0.066 30.370 30.300 0.007 0.000 1.244 5 R HN 0.469 nan 8.270 nan 0.000 0.547 6 P HA 0.075 nan 4.420 nan 0.000 0.266 6 P C -0.719 176.594 177.300 0.021 0.000 1.193 6 P CA -0.240 62.872 63.100 0.020 0.000 0.770 6 P CB 0.420 32.136 31.700 0.027 0.000 0.836 7 R N 1.422 121.934 120.500 0.021 0.000 2.827 7 R HA 0.234 4.574 4.340 0.000 0.000 0.269 7 R C -0.228 176.098 176.300 0.044 0.000 1.048 7 R CA 0.079 56.188 56.100 0.015 0.000 1.173 7 R CB -0.073 30.227 30.300 0.000 0.000 1.070 7 R HN 0.137 nan 8.270 nan 0.000 0.498 8 K N 1.424 121.852 120.400 0.047 0.000 2.284 8 K HA 0.388 4.708 4.320 0.000 0.000 0.287 8 K C 0.192 176.939 176.600 0.245 0.000 1.081 8 K CA 0.604 56.960 56.287 0.115 0.000 0.910 8 K CB 0.541 33.108 32.500 0.111 0.000 1.088 8 K HN 0.943 nan 8.250 nan 0.000 0.478 9 G N 1.413 110.361 108.800 0.247 0.000 2.712 9 G HA2 -0.222 3.738 3.960 0.000 0.000 0.686 9 G HA3 -0.222 3.738 3.960 0.000 0.000 0.686 9 G C -0.444 174.648 174.900 0.320 0.000 1.321 9 G CA -0.429 44.877 45.100 0.343 0.000 0.813 9 G HN 0.538 nan 8.290 nan 0.000 0.599 10 S N -0.676 115.193 115.700 0.281 0.000 2.586 10 S HA 0.556 5.026 4.470 0.000 0.000 0.274 10 S C 1.022 175.862 174.600 0.399 0.000 1.281 10 S CA -0.573 57.811 58.200 0.307 0.000 1.035 10 S CB 1.081 64.518 63.200 0.395 0.000 0.962 10 S HN 1.062 nan 8.310 nan 0.000 0.512 11 L N 4.565 125.952 121.223 0.275 0.000 2.667 11 L HA 0.401 4.741 4.340 0.000 0.000 0.232 11 L C 1.872 178.830 176.870 0.147 0.000 1.138 11 L CA 0.638 55.611 54.840 0.222 0.000 0.921 11 L CB -0.282 41.842 42.059 0.108 0.000 1.180 11 L HN 0.935 nan 8.230 nan 0.000 0.487 12 G N -2.114 106.768 108.800 0.138 0.000 3.042 12 G HA2 -0.057 3.903 3.960 0.000 0.000 0.212 12 G HA3 -0.057 3.903 3.960 0.000 0.000 0.212 12 G C 0.548 175.239 174.900 -0.349 0.000 1.166 12 G CA 0.038 45.060 45.100 -0.129 0.000 0.767 12 G HN 0.259 nan 8.290 nan 0.000 0.546 13 F N 1.263 121.200 119.950 -0.022 0.000 2.855 13 F HA 0.484 5.011 4.527 0.000 0.000 0.317 13 F C 1.130 176.867 175.800 -0.104 0.000 1.169 13 F CA -1.173 56.777 58.000 -0.084 0.000 1.299 13 F CB 0.851 39.767 39.000 -0.141 0.000 0.962 13 F HN 0.073 nan 8.300 nan 0.000 0.506 14 G N 0.329 109.180 108.800 0.086 0.000 2.597 14 G HA2 0.643 4.603 3.960 0.000 0.000 0.317 14 G HA3 0.643 4.603 3.960 0.000 0.000 0.317 14 G C -2.325 172.599 174.900 0.039 0.000 1.230 14 G CA -1.319 43.824 45.100 0.072 0.000 0.996 14 G HN -0.044 nan 8.290 nan 0.000 0.490 15 P HA 0.310 nan 4.420 nan 0.000 0.271 15 P C -0.517 176.809 177.300 0.042 0.000 1.218 15 P CA -0.530 62.617 63.100 0.078 0.000 0.780 15 P CB 1.238 32.984 31.700 0.077 0.000 0.901 16 R N 1.381 121.904 120.500 0.039 0.000 4.576 16 R HA 0.066 4.406 4.340 0.000 0.000 0.185 16 R C 0.928 177.302 176.300 0.123 0.000 1.837 16 R CA 0.088 56.128 56.100 -0.100 0.000 1.520 16 R CB -0.710 29.503 30.300 -0.145 0.000 1.403 16 R HN 0.478 nan 8.270 nan 0.000 0.831 17 K N -0.723 119.771 120.400 0.158 0.000 2.210 17 K HA 0.415 4.735 4.320 0.000 0.000 0.236 17 K C -0.453 176.308 176.600 0.269 0.000 1.016 17 K CA -0.899 55.506 56.287 0.197 0.000 0.913 17 K CB 1.275 33.850 32.500 0.124 0.000 1.141 17 K HN -0.019 nan 8.250 nan 0.000 0.462 18 R N 0.894 121.505 120.500 0.185 0.000 2.570 18 R HA 0.009 4.349 4.340 0.000 0.000 0.277 18 R C 0.143 176.561 176.300 0.196 0.000 1.039 18 R CA -0.003 56.225 56.100 0.212 0.000 1.065 18 R CB 0.818 31.221 30.300 0.171 0.000 0.964 18 R HN 0.650 nan 8.270 nan 0.000 0.428 19 S N 1.027 116.818 115.700 0.152 0.000 2.568 19 S HA -0.032 4.438 4.470 0.000 0.000 0.282 19 S C 1.148 175.787 174.600 0.064 0.000 1.338 19 S CA -0.272 57.931 58.200 0.005 0.000 1.045 19 S CB 1.013 64.057 63.200 -0.259 0.000 0.873 19 S HN 0.605 nan 8.310 nan 0.000 0.516 20 T N 3.436 118.008 114.554 0.030 0.000 2.896 20 T HA 0.087 4.437 4.350 0.000 0.000 0.263 20 T C 0.321 175.042 174.700 0.034 0.000 1.050 20 T CA 0.835 62.962 62.100 0.044 0.000 1.140 20 T CB 0.007 68.892 68.868 0.029 0.000 0.877 20 T HN 0.518 nan 8.240 nan 0.000 0.457 21 S N 0.434 116.126 115.700 -0.013 0.000 2.502 21 S HA 0.303 4.773 4.470 0.000 0.000 0.304 21 S C 0.653 175.205 174.600 -0.080 0.000 1.097 21 S CA -0.718 57.470 58.200 -0.020 0.000 1.045 21 S CB 2.487 65.671 63.200 -0.027 0.000 1.019 21 S HN 0.365 nan 8.310 nan 0.000 0.481 22 E N 1.968 122.147 120.200 -0.034 0.000 2.274 22 E HA -0.036 4.314 4.350 0.000 0.000 0.194 22 E C -0.168 176.361 176.600 -0.117 0.000 0.996 22 E CA 0.665 57.012 56.400 -0.089 0.000 0.840 22 E CB 0.284 30.021 29.700 0.061 0.000 0.772 22 E HN 0.505 nan 8.360 nan 0.000 0.491 23 T N 3.314 117.820 114.554 -0.081 0.000 2.749 23 T HA 0.247 4.597 4.350 0.000 0.000 0.295 23 T C -2.483 172.130 174.700 -0.145 0.000 0.936 23 T CA -1.493 60.546 62.100 -0.102 0.000 1.060 23 T CB 1.474 70.314 68.868 -0.047 0.000 0.904 23 T HN 0.037 nan 8.240 nan 0.000 0.500 24 P HA 0.194 nan 4.420 nan 0.000 0.269 24 P C -0.449 176.676 177.300 -0.290 0.000 1.215 24 P CA -0.405 62.514 63.100 -0.302 0.000 0.780 24 P CB 0.519 31.957 31.700 -0.437 0.000 0.898 25 R N 2.520 122.843 120.500 -0.295 0.000 2.467 25 R HA 0.346 4.686 4.340 0.000 0.000 0.299 25 R C -0.524 175.623 176.300 -0.254 0.000 1.120 25 R CA -0.610 55.374 56.100 -0.193 0.000 0.940 25 R CB -0.064 30.190 30.300 -0.076 0.000 1.161 25 R HN 0.441 nan 8.270 nan 0.000 0.506 26 F N 1.919 121.728 119.950 -0.235 0.000 2.602 26 F HA -0.059 4.468 4.527 0.000 0.000 0.367 26 F C 1.864 177.393 175.800 -0.452 0.000 1.126 26 F CA 0.543 58.279 58.000 -0.440 0.000 1.321 26 F CB 0.634 39.118 39.000 -0.860 0.000 1.094 26 F HN 0.552 nan 8.300 nan 0.000 0.594 27 N N -0.714 117.880 118.700 -0.177 0.000 2.204 27 N HA 0.210 4.950 4.740 0.000 0.000 0.219 27 N C -0.790 174.573 175.510 -0.244 0.000 1.151 27 N CA -0.207 52.736 53.050 -0.178 0.000 0.867 27 N CB 0.622 39.048 38.487 -0.101 0.000 1.043 27 N HN 0.318 nan 8.380 nan 0.000 0.516 28 S N -0.429 115.015 115.700 -0.426 0.000 2.537 28 S HA 0.441 4.911 4.470 0.000 0.000 0.270 28 S C -1.940 172.316 174.600 -0.575 0.000 1.142 28 S CA -0.764 57.221 58.200 -0.359 0.000 0.870 28 S CB 0.936 64.039 63.200 -0.161 0.000 1.112 28 S HN 0.337 nan 8.310 nan 0.000 0.466 29 W N 1.369 122.638 121.300 -0.052 0.000 2.864 29 W HA 0.542 5.202 4.660 0.000 0.000 0.343 29 W C -2.520 173.954 176.519 -0.074 0.000 1.109 29 W CA -1.955 55.335 57.345 -0.091 0.000 1.192 29 W CB 0.250 29.663 29.460 -0.078 0.000 1.426 29 W HN 0.429 nan 8.180 nan 0.000 0.529 30 P HA 0.022 nan 4.420 nan 0.000 0.272 30 P C -0.231 177.112 177.300 0.073 0.000 1.248 30 P CA -0.129 63.028 63.100 0.095 0.000 0.799 30 P CB 0.407 32.146 31.700 0.064 0.000 0.997 31 S N -0.748 114.973 115.700 0.035 0.000 2.585 31 S HA 0.229 4.699 4.470 0.000 0.000 0.277 31 S C -0.186 174.412 174.600 -0.003 0.000 1.241 31 S CA -0.800 57.410 58.200 0.018 0.000 1.041 31 S CB 0.415 63.621 63.200 0.011 0.000 0.987 31 S HN 0.261 nan 8.310 nan 0.000 0.512 32 D N 2.531 122.924 120.400 -0.012 0.000 2.541 32 D HA 0.126 4.766 4.640 0.000 0.000 0.231 32 D C 0.142 176.425 176.300 -0.028 0.000 1.163 32 D CA 0.318 54.301 54.000 -0.028 0.000 1.077 32 D CB 0.139 40.920 40.800 -0.031 0.000 1.110 32 D HN 0.554 nan 8.370 nan 0.000 0.499 33 D N 0.840 121.221 120.400 -0.031 0.000 2.589 33 D HA 0.050 4.690 4.640 0.000 0.000 0.262 33 D C 1.488 177.763 176.300 -0.042 0.000 1.410 33 D CA 0.114 54.096 54.000 -0.030 0.000 1.044 33 D CB 0.285 41.070 40.800 -0.025 0.000 1.016 33 D HN 0.307 nan 8.370 nan 0.000 0.349 34 G N 0.392 109.162 108.800 -0.050 0.000 2.335 34 G HA2 -0.041 3.919 3.960 0.000 0.000 0.285 34 G HA3 -0.041 3.919 3.960 0.000 0.000 0.285 34 G C 0.174 175.027 174.900 -0.078 0.000 1.448 34 G CA -0.148 44.915 45.100 -0.062 0.000 1.070 34 G HN 0.284 nan 8.290 nan 0.000 0.564 35 Q N 0.264 120.005 119.800 -0.099 0.000 2.417 35 Q HA 0.195 4.535 4.340 0.000 0.000 0.241 35 Q C -2.168 173.733 176.000 -0.164 0.000 1.008 35 Q CA -1.218 54.505 55.803 -0.133 0.000 0.901 35 Q CB 0.262 28.908 28.738 -0.154 0.000 1.259 35 Q HN 0.198 nan 8.270 nan 0.000 0.489 36 P HA 0.076 nan 4.420 nan 0.000 0.266 36 P C -0.729 176.432 177.300 -0.231 0.000 1.195 36 P CA 0.362 63.343 63.100 -0.199 0.000 0.768 36 P CB 0.546 32.111 31.700 -0.225 0.000 0.838 37 G N 0.691 109.487 108.800 -0.008 0.000 2.519 37 G HA2 0.348 4.308 3.960 0.000 0.000 0.292 37 G HA3 0.348 4.308 3.960 0.000 0.000 0.292 37 G C -1.407 173.488 174.900 -0.008 0.000 1.507 37 G CA -0.579 44.556 45.100 0.059 0.000 0.806 37 G HN 0.310 nan 8.290 nan 0.000 0.523 38 V N 1.066 120.966 119.914 -0.024 0.000 2.585 38 V HA 0.126 4.246 4.120 0.000 0.000 0.296 38 V C 0.922 176.972 176.094 -0.074 0.000 1.035 38 V CA 0.373 62.623 62.300 -0.083 0.000 1.084 38 V CB 1.321 33.102 31.823 -0.070 0.000 0.953 38 V HN 0.748 nan 8.190 nan 0.000 0.483 39 Q N 3.417 123.148 119.800 -0.115 0.000 2.412 39 Q HA 0.445 4.785 4.340 0.000 0.000 0.298 39 Q C 0.593 176.685 176.000 0.154 0.000 0.938 39 Q CA 0.091 55.864 55.803 -0.049 0.000 0.968 39 Q CB 0.679 29.360 28.738 -0.094 0.000 1.187 39 Q HN 0.988 nan 8.270 nan 0.000 0.421 40 G N 0.177 109.134 108.800 0.262 0.000 2.325 40 G HA2 0.384 4.344 3.960 0.000 0.000 0.297 40 G HA3 0.384 4.344 3.960 0.000 0.000 0.297 40 G C -2.209 173.099 174.900 0.680 0.000 1.448 40 G CA -0.675 44.744 45.100 0.531 0.000 0.838 40 G HN 0.100 nan 8.290 nan 0.000 0.579 41 F N -0.276 119.994 119.950 0.533 0.000 2.779 41 F HA 0.859 5.386 4.527 0.000 0.000 0.316 41 F C -0.636 175.415 175.800 0.419 0.000 1.164 41 F CA 0.043 58.286 58.000 0.405 0.000 0.924 41 F CB 1.811 41.017 39.000 0.343 0.000 1.348 41 F HN 1.309 nan 8.300 nan 0.000 0.467 42 A N 0.849 123.487 122.820 -0.303 0.000 2.556 42 A HA 0.950 5.270 4.320 0.000 0.000 0.294 42 A C -0.995 176.515 177.584 -0.123 0.000 1.091 42 A CA -0.145 51.830 52.037 -0.104 0.000 0.704 42 A CB 1.597 20.459 19.000 -0.230 0.000 1.300 42 A HN 1.569 nan 8.150 nan 0.000 0.406 43 G N -1.128 107.640 108.800 -0.055 0.000 2.721 43 G HA2 0.592 4.552 3.960 0.000 0.000 0.296 43 G HA3 0.592 4.552 3.960 0.000 0.000 0.296 43 G C -2.164 172.559 174.900 -0.294 0.000 1.383 43 G CA -0.435 44.661 45.100 -0.006 0.000 0.788 43 G HN 0.583 nan 8.290 nan 0.000 0.500 44 Y N 0.457 120.798 120.300 0.068 0.000 2.331 44 Y HA 0.480 5.030 4.550 0.000 0.000 0.334 44 Y C 0.632 176.508 175.900 -0.040 0.000 0.960 44 Y CA -0.795 57.326 58.100 0.035 0.000 1.130 44 Y CB 2.189 40.708 38.460 0.098 0.000 1.164 44 Y HN 0.518 nan 8.280 nan 0.000 0.458 45 K N 1.749 122.152 120.400 0.006 0.000 2.489 45 K HA 0.316 4.636 4.320 0.000 0.000 0.278 45 K C 0.291 176.628 176.600 -0.438 0.000 1.000 45 K CA 0.776 56.965 56.287 -0.162 0.000 1.012 45 K CB 0.624 33.041 32.500 -0.137 0.000 0.903 45 K HN 0.916 nan 8.250 nan 0.000 0.485 46 A N 3.322 125.706 122.820 -0.727 0.000 1.997 46 A HA 0.434 4.754 4.320 0.000 0.000 0.198 46 A C 0.677 177.617 177.584 -1.074 0.000 1.449 46 A CA 0.897 52.032 52.037 -1.503 0.000 0.908 46 A CB 0.359 18.475 19.000 -1.474 0.000 0.984 46 A HN 0.927 nan 8.150 nan 0.000 0.487 47 G N -1.509 106.812 108.800 -0.799 0.000 2.351 47 G HA2 0.414 4.374 3.960 0.000 0.000 0.279 47 G HA3 0.414 4.374 3.960 0.000 0.000 0.279 47 G C -1.311 173.419 174.900 -0.284 0.000 1.297 47 G CA -0.405 44.416 45.100 -0.465 0.000 0.886 47 G HN 0.259 nan 8.290 nan 0.000 0.493 48 M N 0.543 120.147 119.600 0.007 0.000 2.572 48 M HA 0.727 5.207 4.480 0.000 0.000 0.299 48 M C -0.140 176.286 176.300 0.209 0.000 1.205 48 M CA -0.643 54.705 55.300 0.080 0.000 0.876 48 M CB 2.842 35.469 32.600 0.045 0.000 1.728 48 M HN 1.109 nan 8.290 nan 0.000 0.458 49 T N -2.672 111.979 114.554 0.161 0.000 2.739 49 T HA 0.598 4.948 4.350 0.000 0.000 0.303 49 T C -1.299 173.509 174.700 0.179 0.000 1.389 49 T CA -1.061 61.146 62.100 0.177 0.000 1.001 49 T CB 1.554 70.470 68.868 0.079 0.000 1.436 49 T HN 0.802 nan 8.240 nan 0.000 0.500 50 H N -0.918 118.137 119.070 -0.024 0.000 2.737 50 H HA 0.890 5.446 4.556 0.000 0.000 0.358 50 H C -1.189 174.096 175.328 -0.072 0.000 1.187 50 H CA -1.399 54.634 56.048 -0.025 0.000 1.221 50 H CB 1.336 31.099 29.762 0.002 0.000 1.799 50 H HN 0.696 nan 8.280 nan 0.000 0.568 51 V N 1.094 120.998 119.914 -0.017 0.000 2.925 51 V HA 0.419 4.539 4.120 0.000 0.000 0.311 51 V C -1.059 175.048 176.094 0.020 0.000 1.104 51 V CA -0.766 61.473 62.300 -0.102 0.000 0.954 51 V CB 2.196 33.982 31.823 -0.062 0.000 1.022 51 V HN 0.651 nan 8.190 nan 0.000 0.427 52 V N 6.680 126.624 119.914 0.049 0.000 2.439 52 V HA 0.556 4.676 4.120 0.000 0.000 0.282 52 V C -0.343 175.796 176.094 0.075 0.000 1.039 52 V CA -0.383 61.982 62.300 0.109 0.000 0.913 52 V CB 1.202 33.130 31.823 0.174 0.000 0.983 52 V HN 0.661 nan 8.190 nan 0.000 0.460 53 L N 4.568 125.829 121.223 0.065 0.000 2.333 53 L HA 0.615 4.955 4.340 0.000 0.000 0.263 53 L C -0.217 176.680 176.870 0.045 0.000 1.014 53 L CA -0.484 54.385 54.840 0.048 0.000 0.820 53 L CB 2.256 44.339 42.059 0.040 0.000 1.352 53 L HN 0.366 nan 8.230 nan 0.000 0.421 54 V N 2.208 122.143 119.914 0.036 0.000 2.432 54 V HA 0.256 4.376 4.120 0.000 0.000 0.275 54 V C 0.452 176.564 176.094 0.030 0.000 1.043 54 V CA -0.891 61.428 62.300 0.032 0.000 0.925 54 V CB 1.053 32.892 31.823 0.026 0.000 0.985 54 V HN 0.710 nan 8.190 nan 0.000 0.466 55 N N 4.148 122.867 118.700 0.031 0.000 2.332 55 N HA -0.109 4.631 4.740 0.000 0.000 0.274 55 N C 0.795 176.322 175.510 0.029 0.000 1.351 55 N CA 0.518 53.587 53.050 0.031 0.000 0.875 55 N CB 0.565 39.070 38.487 0.030 0.000 1.140 55 N HN 0.805 nan 8.380 nan 0.000 0.489 56 D N 2.641 123.059 120.400 0.031 0.000 2.271 56 D HA -0.082 4.558 4.640 0.000 0.000 0.206 56 D C -0.212 176.108 176.300 0.034 0.000 0.967 56 D CA 0.210 54.227 54.000 0.028 0.000 0.867 56 D CB 0.294 41.109 40.800 0.025 0.000 0.960 56 D HN 0.647 nan 8.370 nan 0.000 0.509 57 E N 1.854 122.078 120.200 0.041 0.000 2.491 57 E HA -0.028 4.322 4.350 0.000 0.000 0.250 57 E C -1.500 175.120 176.600 0.034 0.000 1.061 57 E CA -1.219 55.207 56.400 0.044 0.000 0.942 57 E CB 1.252 30.980 29.700 0.047 0.000 0.957 57 E HN 0.152 nan 8.360 nan 0.000 0.480 58 P HA -0.143 nan 4.420 nan 0.000 0.222 58 P C 0.138 177.452 177.300 0.022 0.000 1.147 58 P CA 1.015 64.130 63.100 0.025 0.000 0.790 58 P CB 0.370 32.085 31.700 0.024 0.000 0.780 59 N N -0.610 118.105 118.700 0.024 0.000 2.280 59 N HA 0.012 4.752 4.740 0.000 0.000 0.192 59 N C 0.535 176.057 175.510 0.020 0.000 1.109 59 N CA 0.231 53.294 53.050 0.020 0.000 0.855 59 N CB 0.246 38.745 38.487 0.020 0.000 0.974 59 N HN 0.090 nan 8.380 nan 0.000 0.482 60 S N 1.597 117.311 115.700 0.023 0.000 2.513 60 S HA 0.301 4.771 4.470 0.000 0.000 0.276 60 S C -1.801 172.811 174.600 0.020 0.000 1.254 60 S CA -1.325 56.889 58.200 0.023 0.000 1.053 60 S CB 1.467 64.683 63.200 0.027 0.000 0.958 60 S HN -0.108 nan 8.310 nan 0.000 0.491 61 P HA 0.075 nan 4.420 nan 0.000 0.236 61 P C 0.377 177.687 177.300 0.016 0.000 1.172 61 P CA 0.702 63.811 63.100 0.015 0.000 0.759 61 P CB 0.092 31.800 31.700 0.014 0.000 0.843 62 R N -0.499 120.012 120.500 0.019 0.000 2.437 62 R HA 0.093 4.433 4.340 0.000 0.000 0.257 62 R C 0.379 176.692 176.300 0.021 0.000 0.927 62 R CA -0.191 55.921 56.100 0.020 0.000 1.078 62 R CB 0.056 30.369 30.300 0.022 0.000 1.161 62 R HN 0.326 nan 8.270 nan 0.000 0.529 63 E N 0.713 120.926 120.200 0.021 0.000 2.694 63 E HA -0.016 4.334 4.350 0.000 0.000 0.250 63 E C 0.743 177.355 176.600 0.020 0.000 0.963 63 E CA 1.013 57.426 56.400 0.022 0.000 0.949 63 E CB 0.237 29.949 29.700 0.021 0.000 0.911 63 E HN 0.292 nan 8.360 nan 0.000 0.500 64 G N 3.449 112.261 108.800 0.021 0.000 2.218 64 G HA2 -0.256 3.704 3.960 0.000 0.000 0.216 64 G HA3 -0.256 3.704 3.960 0.000 0.000 0.216 64 G C 0.207 175.119 174.900 0.020 0.000 0.994 64 G CA 0.109 45.221 45.100 0.019 0.000 0.637 64 G HN 0.515 nan 8.290 nan 0.000 0.505 65 M N 1.045 120.659 119.600 0.022 0.000 2.368 65 M HA 0.454 4.934 4.480 0.000 0.000 0.311 65 M C 0.538 176.856 176.300 0.029 0.000 1.168 65 M CA -0.758 54.556 55.300 0.024 0.000 1.044 65 M CB 0.646 33.259 32.600 0.023 0.000 1.506 65 M HN 0.030 nan 8.290 nan 0.000 0.475 66 E N 1.741 121.960 120.200 0.031 0.000 2.442 66 E HA 0.078 4.428 4.350 0.000 0.000 0.260 66 E C -0.834 175.793 176.600 0.045 0.000 1.148 66 E CA 0.464 56.889 56.400 0.041 0.000 0.976 66 E CB 0.579 30.304 29.700 0.041 0.000 0.967 66 E HN 0.494 nan 8.360 nan 0.000 0.454 67 E N 0.038 120.273 120.200 0.057 0.000 2.647 67 E HA 0.120 4.470 4.350 0.000 0.000 0.320 67 E C -1.582 175.064 176.600 0.077 0.000 0.951 67 E CA -0.190 56.245 56.400 0.059 0.000 0.809 67 E CB 1.092 30.822 29.700 0.050 0.000 1.295 67 E HN 0.262 nan 8.360 nan 0.000 0.407 68 T N 2.332 116.938 114.554 0.087 0.000 2.832 68 T HA 0.414 4.764 4.350 0.000 0.000 0.296 68 T C -0.431 174.326 174.700 0.095 0.000 0.968 68 T CA -0.315 61.856 62.100 0.119 0.000 1.107 68 T CB 0.963 69.911 68.868 0.134 0.000 0.916 68 T HN 0.162 nan 8.240 nan 0.000 0.517 69 V N 6.177 126.156 119.914 0.108 0.000 2.638 69 V HA 0.402 4.522 4.120 0.000 0.000 0.306 69 V C -2.469 173.685 176.094 0.099 0.000 1.052 69 V CA -2.263 60.087 62.300 0.082 0.000 0.885 69 V CB 2.174 34.035 31.823 0.063 0.000 0.999 69 V HN 0.661 nan 8.190 nan 0.000 0.424 70 P HA 0.460 nan 4.420 nan 0.000 0.280 70 P C -1.160 176.175 177.300 0.058 0.000 1.244 70 P CA -0.170 62.974 63.100 0.073 0.000 0.784 70 P CB 1.144 32.868 31.700 0.040 0.000 0.913 71 V N 2.690 122.638 119.914 0.057 0.000 2.925 71 V HA 0.432 4.552 4.120 0.000 0.000 0.311 71 V C -0.176 175.926 176.094 0.013 0.000 1.104 71 V CA -0.448 61.872 62.300 0.033 0.000 0.954 71 V CB 2.609 34.448 31.823 0.026 0.000 1.022 71 V HN 0.401 nan 8.190 nan 0.000 0.427 72 T N 2.899 117.449 114.554 -0.007 0.000 2.771 72 T HA 0.487 4.837 4.350 0.000 0.000 0.281 72 T C -0.311 174.341 174.700 -0.081 0.000 0.982 72 T CA -0.300 61.767 62.100 -0.055 0.000 0.978 72 T CB 1.432 70.267 68.868 -0.054 0.000 0.930 72 T HN 0.375 nan 8.240 nan 0.000 0.447 73 V N 5.635 125.434 119.914 -0.192 0.000 2.455 73 V HA 0.374 4.494 4.120 0.000 0.000 0.273 73 V C 0.112 176.069 176.094 -0.229 0.000 1.045 73 V CA -0.347 61.818 62.300 -0.226 0.000 0.976 73 V CB 0.375 31.957 31.823 -0.403 0.000 0.993 73 V HN 0.764 nan 8.190 nan 0.000 0.475 74 I N 4.407 124.950 120.570 -0.045 0.000 2.418 74 I HA 0.346 4.516 4.170 0.000 0.000 0.287 74 I C 0.281 176.468 176.117 0.117 0.000 1.008 74 I CA -0.508 60.807 61.300 0.024 0.000 1.104 74 I CB 1.814 39.921 38.000 0.178 0.000 1.264 74 I HN 0.590 nan 8.210 nan 0.000 0.438 75 E N 4.902 125.175 120.200 0.120 0.000 2.265 75 E HA 0.105 4.455 4.350 0.000 0.000 0.272 75 E C -0.070 176.681 176.600 0.251 0.000 1.067 75 E CA 0.073 56.599 56.400 0.210 0.000 0.900 75 E CB 0.653 30.500 29.700 0.244 0.000 1.017 75 E HN 0.551 nan 8.360 nan 0.000 0.431 76 T N 0.798 115.491 114.554 0.231 0.000 3.350 76 T HA 0.307 4.657 4.350 0.000 0.000 0.246 76 T C -2.499 172.380 174.700 0.299 0.000 1.284 76 T CA -1.974 60.297 62.100 0.287 0.000 1.329 76 T CB 0.265 69.267 68.868 0.224 0.000 1.033 76 T HN 0.106 nan 8.240 nan 0.000 0.632 77 P HA 0.229 nan 4.420 nan 0.000 0.272 77 P C -2.511 174.922 177.300 0.222 0.000 1.248 77 P CA -1.034 62.167 63.100 0.168 0.000 0.799 77 P CB -0.397 31.377 31.700 0.123 0.000 0.997 78 P HA 0.184 nan 4.420 nan 0.000 0.272 78 P C -0.284 176.999 177.300 -0.028 0.000 1.223 78 P CA 0.588 63.757 63.100 0.115 0.000 0.784 78 P CB 0.374 32.090 31.700 0.025 0.000 0.923 79 M N 1.853 121.339 119.600 -0.190 0.000 2.872 79 M HA 0.517 4.997 4.480 0.000 0.000 0.290 79 M C 0.149 176.280 176.300 -0.281 0.000 1.180 79 M CA -0.693 54.377 55.300 -0.384 0.000 0.839 79 M CB 1.731 33.985 32.600 -0.577 0.000 1.667 79 M HN 0.120 nan 8.290 nan 0.000 0.512 80 R N 0.235 120.614 120.500 -0.202 0.000 2.518 80 R HA 0.475 4.815 4.340 0.000 0.000 0.296 80 R C -1.247 175.101 176.300 0.081 0.000 1.080 80 R CA -0.514 55.582 56.100 -0.006 0.000 0.922 80 R CB 1.761 31.980 30.300 -0.134 0.000 1.184 80 R HN 0.795 nan 8.270 nan 0.000 0.445 81 A N 3.122 126.017 122.820 0.125 0.000 2.544 81 A HA 0.175 4.495 4.320 0.000 0.000 0.301 81 A C 1.029 178.582 177.584 -0.050 0.000 1.368 81 A CA -0.292 51.717 52.037 -0.047 0.000 1.045 81 A CB 0.149 19.009 19.000 -0.234 0.000 1.129 81 A HN 0.568 nan 8.150 nan 0.000 0.540 82 V N 1.454 121.349 119.914 -0.031 0.000 3.623 82 V HA 0.348 4.468 4.120 0.000 0.000 0.271 82 V C 1.076 176.934 176.094 -0.392 0.000 1.248 82 V CA 1.473 63.754 62.300 -0.032 0.000 1.156 82 V CB -1.513 30.442 31.823 0.220 0.000 0.870 82 V HN 1.133 nan 8.190 nan 0.000 0.453 83 A N 0.028 122.537 122.820 -0.517 0.000 2.583 83 A HA 0.633 4.953 4.320 0.000 0.000 0.292 83 A C -1.884 175.448 177.584 -0.420 0.000 1.045 83 A CA -0.366 51.245 52.037 -0.711 0.000 0.672 83 A CB 1.403 19.347 19.000 -1.761 0.000 1.283 83 A HN -0.011 nan 8.150 nan 0.000 0.419 84 L N 1.771 122.811 121.223 -0.305 0.000 2.318 84 L HA 0.630 4.970 4.340 0.000 0.000 0.277 84 L C -0.008 176.782 176.870 -0.132 0.000 1.008 84 L CA -0.276 54.455 54.840 -0.182 0.000 0.846 84 L CB 0.890 42.872 42.059 -0.128 0.000 1.220 84 L HN 0.973 nan 8.230 nan 0.000 0.423 85 R N 4.289 124.721 120.500 -0.114 0.000 2.404 85 R HA 0.761 5.101 4.340 0.000 0.000 0.291 85 R C -0.959 175.294 176.300 -0.078 0.000 1.025 85 R CA -0.210 55.829 56.100 -0.101 0.000 0.991 85 R CB 1.430 31.661 30.300 -0.115 0.000 1.053 85 R HN 0.787 nan 8.270 nan 0.000 0.479 86 A N 3.970 126.718 122.820 -0.120 0.000 2.342 86 A HA 0.528 4.848 4.320 0.000 0.000 0.323 86 A C -1.684 175.814 177.584 -0.144 0.000 1.125 86 A CA -0.607 51.401 52.037 -0.049 0.000 0.785 86 A CB 0.833 19.825 19.000 -0.014 0.000 1.221 86 A HN 0.720 nan 8.150 nan 0.000 0.463 87 Y N 0.393 120.698 120.300 0.010 0.000 2.487 87 Y HA 0.508 5.058 4.550 0.000 0.000 0.337 87 Y C 0.564 176.482 175.900 0.030 0.000 1.076 87 Y CA -0.428 57.688 58.100 0.027 0.000 1.115 87 Y CB 1.831 40.308 38.460 0.029 0.000 1.235 87 Y HN 0.799 nan 8.280 nan 0.000 0.468 88 E N 0.682 120.999 120.200 0.195 0.000 2.238 88 E HA 0.369 4.720 4.350 0.000 0.000 0.267 88 E C -1.641 175.040 176.600 0.136 0.000 0.887 88 E CA -1.082 55.398 56.400 0.133 0.000 0.769 88 E CB 1.510 31.267 29.700 0.094 0.000 1.187 88 E HN 0.376 nan 8.360 nan 0.000 0.416 89 D N 2.603 123.066 120.400 0.105 0.000 2.351 89 D HA 0.191 4.831 4.640 0.000 0.000 0.251 89 D C -0.140 176.212 176.300 0.086 0.000 1.137 89 D CA 0.381 54.433 54.000 0.088 0.000 0.879 89 D CB 1.606 42.444 40.800 0.063 0.000 1.181 89 D HN 0.624 nan 8.370 nan 0.000 0.448 90 T N -1.310 113.301 114.554 0.094 0.000 2.841 90 T HA 0.436 4.787 4.350 0.000 0.000 0.296 90 T C -2.350 172.380 174.700 0.050 0.000 1.166 90 T CA -1.677 60.487 62.100 0.107 0.000 1.007 90 T CB 1.762 70.742 68.868 0.186 0.000 1.253 90 T HN -0.148 nan 8.240 nan 0.000 0.511 91 P HA 0.092 nan 4.420 nan 0.000 0.231 91 P C -0.322 176.654 177.300 -0.541 0.000 1.158 91 P CA 0.847 63.759 63.100 -0.312 0.000 0.763 91 P CB -0.237 31.194 31.700 -0.450 0.000 0.805 92 Y N -1.585 118.736 120.300 0.034 0.000 2.716 92 Y HA 0.499 5.049 4.550 0.000 0.000 0.260 92 Y C 1.473 177.398 175.900 0.041 0.000 1.141 92 Y CA -0.034 58.087 58.100 0.035 0.000 1.168 92 Y CB 0.136 38.617 38.460 0.035 0.000 1.189 92 Y HN -0.077 nan 8.280 nan 0.000 0.549 93 G N 0.437 109.309 108.800 0.121 0.000 2.627 93 G HA2 -0.172 3.788 3.960 0.000 0.000 0.214 93 G HA3 -0.172 3.788 3.960 0.000 0.000 0.214 93 G C -0.782 174.194 174.900 0.126 0.000 1.331 93 G CA -1.077 44.085 45.100 0.103 0.000 0.891 93 G HN 0.157 nan 8.290 nan 0.000 0.539 94 Q N 0.009 119.880 119.800 0.119 0.000 2.306 94 Q HA 0.673 5.013 4.340 0.000 0.000 0.241 94 Q C 0.337 176.490 176.000 0.254 0.000 0.948 94 Q CA -0.061 55.844 55.803 0.171 0.000 0.886 94 Q CB 1.140 29.936 28.738 0.096 0.000 1.227 94 Q HN 0.539 nan 8.270 nan 0.000 0.457 95 R N 1.374 122.061 120.500 0.311 0.000 2.626 95 R HA 0.382 4.722 4.340 0.000 0.000 0.274 95 R C -2.787 173.586 176.300 0.121 0.000 1.031 95 R CA -2.189 54.051 56.100 0.234 0.000 0.898 95 R CB 1.776 32.156 30.300 0.133 0.000 1.222 95 R HN 0.385 nan 8.270 nan 0.000 0.455 96 P HA 0.031 nan 4.420 nan 0.000 0.267 96 P C 0.045 177.248 177.300 -0.162 0.000 1.209 96 P CA 0.141 63.004 63.100 -0.395 0.000 0.763 96 P CB 0.771 32.281 31.700 -0.316 0.000 0.816 97 L N 2.577 123.707 121.223 -0.155 0.000 2.194 97 L HA 0.142 4.482 4.340 0.000 0.000 0.197 97 L C 0.505 177.358 176.870 -0.029 0.000 1.106 97 L CA 1.516 56.327 54.840 -0.048 0.000 0.785 97 L CB 0.161 42.211 42.059 -0.014 0.000 0.960 97 L HN 0.416 nan 8.230 nan 0.000 0.465 98 T N -1.959 112.578 114.554 -0.029 0.000 2.671 98 T HA 0.446 4.796 4.350 0.000 0.000 0.300 98 T C -1.537 173.190 174.700 0.043 0.000 1.238 98 T CA -0.781 61.339 62.100 0.032 0.000 1.020 98 T CB 2.288 71.195 68.868 0.065 0.000 1.503 98 T HN 0.032 nan 8.240 nan 0.000 0.497 99 E N -0.062 120.225 120.200 0.145 0.000 2.356 99 E HA 0.612 4.962 4.350 0.000 0.000 0.275 99 E C -1.614 175.168 176.600 0.304 0.000 0.904 99 E CA -0.865 55.633 56.400 0.162 0.000 0.757 99 E CB 2.721 32.571 29.700 0.250 0.000 1.232 99 E HN 0.315 nan 8.360 nan 0.000 0.442 100 V N 2.571 122.581 119.914 0.159 0.000 2.334 100 V HA 0.372 4.492 4.120 0.000 0.000 0.281 100 V C -0.903 175.277 176.094 0.143 0.000 1.016 100 V CA -0.673 61.793 62.300 0.275 0.000 0.832 100 V CB 0.100 31.988 31.823 0.108 0.000 0.999 100 V HN 0.594 nan 8.190 nan 0.000 0.439 101 W N 2.723 124.161 121.300 0.230 0.000 2.492 101 W HA 0.722 5.382 4.660 0.000 0.000 0.373 101 W C 0.919 177.540 176.519 0.171 0.000 1.323 101 W CA -0.249 57.170 57.345 0.124 0.000 1.406 101 W CB 1.257 30.690 29.460 -0.044 0.000 1.398 101 W HN 0.621 nan 8.180 nan 0.000 0.671 102 T N -3.016 111.761 114.554 0.371 0.000 2.735 102 T HA 0.395 4.745 4.350 0.000 0.000 0.262 102 T C -0.136 174.489 174.700 -0.126 0.000 0.955 102 T CA -0.433 61.709 62.100 0.070 0.000 1.022 102 T CB 1.268 70.084 68.868 -0.088 0.000 1.455 102 T HN 0.419 nan 8.240 nan 0.000 0.583 103 D N -0.804 119.366 120.400 -0.384 0.000 2.415 103 D HA 0.108 4.748 4.640 0.000 0.000 0.269 103 D C -0.080 175.778 176.300 -0.736 0.000 1.099 103 D CA -0.013 53.719 54.000 -0.446 0.000 0.865 103 D CB 0.451 41.179 40.800 -0.120 0.000 1.359 103 D HN 0.616 nan 8.370 nan 0.000 0.506 104 E N 0.935 120.803 120.200 -0.553 0.000 2.070 104 E HA 0.289 4.639 4.350 0.000 0.000 0.282 104 E C -0.785 175.581 176.600 -0.391 0.000 1.104 104 E CA 0.084 56.286 56.400 -0.331 0.000 0.876 104 E CB 0.451 30.072 29.700 -0.132 0.000 1.055 104 E HN 0.065 nan 8.360 nan 0.000 0.401 105 F N 0.874 120.904 119.950 0.132 0.000 2.522 105 F HA 0.188 4.715 4.527 0.000 0.000 0.324 105 F C 0.812 176.712 175.800 0.167 0.000 1.077 105 F CA -1.146 56.953 58.000 0.164 0.000 0.944 105 F CB 1.216 40.291 39.000 0.125 0.000 1.175 105 F HN 0.431 nan 8.300 nan 0.000 0.468 106 H N 1.525 120.801 119.070 0.344 0.000 2.886 106 H HA -0.017 4.539 4.556 0.000 0.000 0.329 106 H C 1.263 176.690 175.328 0.164 0.000 1.044 106 H CA 0.597 56.785 56.048 0.234 0.000 1.456 106 H CB 1.472 31.411 29.762 0.295 0.000 1.464 106 H HN 0.899 nan 8.280 nan 0.000 0.573 107 S N 3.229 118.670 115.700 -0.430 0.000 2.421 107 S HA -0.256 4.214 4.470 0.000 0.000 0.239 107 S C 0.822 175.279 174.600 -0.238 0.000 1.054 107 S CA 1.977 59.994 58.200 -0.304 0.000 1.035 107 S CB -0.120 62.893 63.200 -0.311 0.000 0.840 107 S HN 0.830 nan 8.310 nan 0.000 0.475 108 E N -0.064 119.950 120.200 -0.310 0.000 2.736 108 E HA 0.339 4.689 4.350 0.000 0.000 0.208 108 E C 0.641 177.248 176.600 0.011 0.000 0.996 108 E CA -0.230 56.125 56.400 -0.076 0.000 1.104 108 E CB 0.570 30.259 29.700 -0.019 0.000 1.111 108 E HN 0.356 nan 8.360 nan 0.000 0.455 109 L N 1.754 122.975 121.223 -0.004 0.000 2.395 109 L HA -0.058 4.283 4.340 0.000 0.000 0.218 109 L C 1.532 178.341 176.870 -0.101 0.000 1.130 109 L CA 1.489 56.278 54.840 -0.085 0.000 0.826 109 L CB 0.063 42.049 42.059 -0.122 0.000 0.941 109 L HN 0.134 nan 8.230 nan 0.000 0.451 110 D N -1.370 118.977 120.400 -0.089 0.000 2.352 110 D HA -0.158 4.482 4.640 0.000 0.000 0.232 110 D C 1.659 177.921 176.300 -0.063 0.000 1.055 110 D CA 0.242 54.184 54.000 -0.097 0.000 0.891 110 D CB -0.216 40.528 40.800 -0.092 0.000 0.897 110 D HN 0.375 nan 8.370 nan 0.000 0.529 111 R N -0.422 120.053 120.500 -0.042 0.000 2.276 111 R HA 0.097 4.437 4.340 0.000 0.000 0.196 111 R C 1.110 177.397 176.300 -0.020 0.000 0.961 111 R CA 0.809 56.895 56.100 -0.023 0.000 1.024 111 R CB 0.422 30.720 30.300 -0.002 0.000 0.940 111 R HN 0.157 nan 8.270 nan 0.000 0.480 112 T N -0.561 113.973 114.554 -0.032 0.000 3.125 112 T HA 0.267 4.617 4.350 0.000 0.000 0.252 112 T C 0.456 175.133 174.700 -0.038 0.000 0.981 112 T CA 0.040 62.127 62.100 -0.022 0.000 1.069 112 T CB 0.451 69.314 68.868 -0.008 0.000 1.091 112 T HN -0.092 nan 8.240 nan 0.000 0.460 113 L N 1.327 122.509 121.223 -0.068 0.000 2.331 113 L HA 0.568 4.908 4.340 0.000 0.000 0.268 113 L C -0.637 176.147 176.870 -0.143 0.000 1.015 113 L CA -1.054 53.728 54.840 -0.097 0.000 0.807 113 L CB 0.841 42.834 42.059 -0.110 0.000 1.293 113 L HN -0.035 nan 8.230 nan 0.000 0.451 114 D N 1.384 121.680 120.400 -0.173 0.000 2.524 114 D HA 0.217 4.857 4.640 0.000 0.000 0.222 114 D C -0.293 175.831 176.300 -0.293 0.000 1.142 114 D CA -0.147 53.740 54.000 -0.188 0.000 0.973 114 D CB 1.018 41.725 40.800 -0.156 0.000 1.025 114 D HN 0.071 nan 8.370 nan 0.000 0.519 115 V N 3.140 122.848 119.914 -0.344 0.000 2.752 115 V HA -0.061 4.059 4.120 0.000 0.000 0.306 115 V C -1.766 174.046 176.094 -0.471 0.000 1.099 115 V CA -0.695 61.273 62.300 -0.555 0.000 1.240 115 V CB -0.333 31.117 31.823 -0.621 0.000 0.887 115 V HN 0.316 nan 8.190 nan 0.000 0.499 116 P HA 0.204 nan 4.420 nan 0.000 0.271 116 P C 0.334 177.590 177.300 -0.072 0.000 1.226 116 P CA -0.012 62.893 63.100 -0.326 0.000 0.765 116 P CB 0.588 32.032 31.700 -0.427 0.000 0.835 117 E N 0.732 120.907 120.200 -0.041 0.000 2.413 117 E HA 0.063 4.413 4.350 0.000 0.000 0.203 117 E C -0.310 176.324 176.600 0.056 0.000 0.957 117 E CA 0.370 56.787 56.400 0.030 0.000 0.950 117 E CB 0.431 30.129 29.700 -0.003 0.000 0.957 117 E HN 0.490 nan 8.360 nan 0.000 0.497 118 D N 0.178 120.604 120.400 0.043 0.000 2.602 118 D HA 0.226 4.866 4.640 0.000 0.000 0.245 118 D C -1.430 174.940 176.300 0.117 0.000 1.325 118 D CA -0.277 53.762 54.000 0.066 0.000 0.952 118 D CB 1.496 42.316 40.800 0.032 0.000 1.317 118 D HN 0.020 nan 8.370 nan 0.000 0.577 119 H N 0.438 119.521 119.070 0.022 0.000 2.930 119 H HA 0.269 4.825 4.556 0.000 0.000 0.371 119 H C -1.659 173.701 175.328 0.053 0.000 1.169 119 H CA -0.603 55.464 56.048 0.032 0.000 1.157 119 H CB 1.883 31.680 29.762 0.058 0.000 1.789 119 H HN 0.048 nan 8.280 nan 0.000 0.547 120 D N 5.255 125.360 120.400 -0.492 0.000 2.493 120 D HA 0.212 4.852 4.640 0.000 0.000 0.235 120 D C -1.894 174.072 176.300 -0.556 0.000 1.117 120 D CA -2.105 51.671 54.000 -0.374 0.000 0.930 120 D CB 1.357 42.049 40.800 -0.180 0.000 1.010 120 D HN 0.404 nan 8.370 nan 0.000 0.514 121 P HA -0.103 nan 4.420 nan 0.000 0.215 121 P C 0.538 177.789 177.300 -0.081 0.000 1.153 121 P CA 1.091 64.083 63.100 -0.179 0.000 0.853 121 P CB 0.478 32.176 31.700 -0.003 0.000 0.788 122 D N -0.413 119.945 120.400 -0.070 0.000 2.097 122 D HA -0.144 4.496 4.640 0.000 0.000 0.195 122 D C 2.097 178.378 176.300 -0.031 0.000 0.989 122 D CA 1.526 55.505 54.000 -0.034 0.000 0.827 122 D CB -0.916 39.868 40.800 -0.027 0.000 0.966 122 D HN 0.027 nan 8.370 nan 0.000 0.456 123 A N 1.101 123.891 122.820 -0.050 0.000 1.892 123 A HA -0.158 4.162 4.320 0.000 0.000 0.218 123 A C 2.294 179.874 177.584 -0.008 0.000 1.188 123 A CA 2.426 54.446 52.037 -0.029 0.000 0.631 123 A CB -1.173 17.804 19.000 -0.040 0.000 0.822 123 A HN 0.255 nan 8.150 nan 0.000 0.447 124 A N -0.570 122.244 122.820 -0.011 0.000 1.865 124 A HA -0.244 4.076 4.320 0.000 0.000 0.217 124 A C 2.071 179.679 177.584 0.039 0.000 1.191 124 A CA 2.001 54.065 52.037 0.045 0.000 0.623 124 A CB -0.735 18.333 19.000 0.113 0.000 0.826 124 A HN 0.682 nan 8.150 nan 0.000 0.444 125 E N -0.511 119.706 120.200 0.028 0.000 2.118 125 E HA -0.265 4.085 4.350 0.000 0.000 0.195 125 E C 2.045 178.660 176.600 0.025 0.000 0.992 125 E CA 1.450 57.865 56.400 0.026 0.000 0.804 125 E CB -0.142 29.568 29.700 0.018 0.000 0.741 125 E HN 0.764 nan 8.360 nan 0.000 0.458 126 E N 0.374 120.585 120.200 0.018 0.000 2.017 126 E HA -0.296 4.054 4.350 0.000 0.000 0.193 126 E C 2.210 178.827 176.600 0.028 0.000 0.997 126 E CA 1.465 57.877 56.400 0.020 0.000 0.804 126 E CB -0.131 29.576 29.700 0.011 0.000 0.757 126 E HN 0.289 nan 8.360 nan 0.000 0.448 127 Q N 0.409 120.225 119.800 0.027 0.000 2.173 127 Q HA -0.210 4.130 4.340 0.000 0.000 0.208 127 Q C 2.129 178.154 176.000 0.041 0.000 0.989 127 Q CA 1.984 57.806 55.803 0.032 0.000 0.872 127 Q CB -0.152 28.605 28.738 0.032 0.000 0.909 127 Q HN 0.419 nan 8.270 nan 0.000 0.420 128 I N -0.134 120.462 120.570 0.043 0.000 2.233 128 I HA -0.248 3.922 4.170 0.000 0.000 0.243 128 I C 2.450 178.614 176.117 0.078 0.000 1.093 128 I CA 1.103 62.433 61.300 0.050 0.000 1.380 128 I CB -0.283 37.737 38.000 0.035 0.000 1.067 128 I HN 0.201 nan 8.210 nan 0.000 0.413 129 R N 0.721 121.266 120.500 0.075 0.000 2.096 129 R HA -0.146 4.194 4.340 0.000 0.000 0.235 129 R C 1.796 178.149 176.300 0.088 0.000 1.127 129 R CA 1.350 57.513 56.100 0.104 0.000 0.968 129 R CB -0.437 29.907 30.300 0.072 0.000 0.861 129 R HN 0.415 nan 8.270 nan 0.000 0.440 130 D N 1.055 121.488 120.400 0.056 0.000 2.097 130 D HA -0.129 4.511 4.640 0.000 0.000 0.195 130 D C 1.933 178.263 176.300 0.050 0.000 0.989 130 D CA 1.531 55.554 54.000 0.037 0.000 0.827 130 D CB -0.225 40.593 40.800 0.029 0.000 0.966 130 D HN 0.214 nan 8.370 nan 0.000 0.456 131 A N 0.875 123.736 122.820 0.069 0.000 1.917 131 A HA -0.265 4.055 4.320 0.000 0.000 0.219 131 A C 2.070 179.727 177.584 0.122 0.000 1.182 131 A CA 2.105 54.190 52.037 0.081 0.000 0.633 131 A CB -0.971 18.076 19.000 0.078 0.000 0.819 131 A HN 0.299 nan 8.150 nan 0.000 0.448 132 H N -0.015 119.067 119.070 0.019 0.000 2.423 132 H HA -0.021 4.535 4.556 0.000 0.000 0.297 132 H C 1.842 177.178 175.328 0.013 0.000 1.075 132 H CA 1.835 57.893 56.048 0.017 0.000 1.342 132 H CB -0.210 29.561 29.762 0.014 0.000 1.395 132 H HN 0.649 nan 8.280 nan 0.000 0.530 133 E N -0.280 119.874 120.200 -0.077 0.000 2.077 133 E HA -0.108 4.242 4.350 0.000 0.000 0.193 133 E C 2.188 178.740 176.600 -0.080 0.000 0.989 133 E CA 0.911 57.225 56.400 -0.142 0.000 0.800 133 E CB -0.125 29.535 29.700 -0.067 0.000 0.746 133 E HN 0.575 nan 8.360 nan 0.000 0.452 134 A N 0.302 123.112 122.820 -0.017 0.000 2.168 134 A HA 0.118 4.438 4.320 0.000 0.000 0.215 134 A C 1.716 179.311 177.584 0.018 0.000 1.152 134 A CA 0.973 53.012 52.037 0.004 0.000 0.716 134 A CB -0.425 18.588 19.000 0.021 0.000 0.794 134 A HN 0.355 nan 8.150 nan 0.000 0.465 135 G N -0.565 108.258 108.800 0.038 0.000 2.198 135 G HA2 -0.205 3.755 3.960 0.000 0.000 0.257 135 G HA3 -0.205 3.755 3.960 0.000 0.000 0.257 135 G C 0.028 174.975 174.900 0.078 0.000 1.042 135 G CA 0.434 45.577 45.100 0.072 0.000 0.791 135 G HN 0.507 nan 8.290 nan 0.000 0.502 136 D N -0.814 119.637 120.400 0.085 0.000 2.433 136 D HA 0.122 4.762 4.640 0.000 0.000 0.211 136 D C 1.008 177.361 176.300 0.088 0.000 1.114 136 D CA -0.371 53.675 54.000 0.076 0.000 0.837 136 D CB 0.697 41.538 40.800 0.067 0.000 0.984 136 D HN 0.398 nan 8.370 nan 0.000 0.505 137 L N 2.074 123.360 121.223 0.105 0.000 2.433 137 L HA 0.371 4.711 4.340 0.000 0.000 0.275 137 L C 0.643 177.554 176.870 0.067 0.000 1.128 137 L CA 0.079 54.971 54.840 0.086 0.000 0.875 137 L CB 0.704 42.803 42.059 0.067 0.000 1.171 137 L HN -0.095 nan 8.230 nan 0.000 0.463 138 G N 3.728 112.582 108.800 0.091 0.000 2.522 138 G HA2 0.302 4.262 3.960 0.000 0.000 0.304 138 G HA3 0.302 4.262 3.960 0.000 0.000 0.304 138 G C -0.649 174.289 174.900 0.064 0.000 1.210 138 G CA -0.293 44.856 45.100 0.081 0.000 0.960 138 G HN 0.847 nan 8.290 nan 0.000 0.497 139 D N -1.132 119.271 120.400 0.004 0.000 2.371 139 D HA -0.076 4.564 4.640 0.000 0.000 0.231 139 D C -0.251 176.064 176.300 0.026 0.000 1.283 139 D CA 0.539 54.517 54.000 -0.036 0.000 0.884 139 D CB 0.429 41.161 40.800 -0.113 0.000 1.235 139 D HN 0.176 nan 8.370 nan 0.000 0.503 140 L N 0.083 121.285 121.223 -0.036 0.000 2.349 140 L HA 0.511 4.851 4.340 0.000 0.000 0.278 140 L C 0.335 177.157 176.870 -0.080 0.000 0.996 140 L CA -0.810 54.022 54.840 -0.014 0.000 0.825 140 L CB 1.603 43.628 42.059 -0.056 0.000 1.243 140 L HN 0.290 nan 8.230 nan 0.000 0.412 141 R N 3.739 124.231 120.500 -0.014 0.000 2.807 141 R HA 0.759 5.099 4.340 0.000 0.000 0.276 141 R C -1.345 174.907 176.300 -0.081 0.000 0.979 141 R CA -0.978 55.070 56.100 -0.087 0.000 0.928 141 R CB 2.479 32.772 30.300 -0.013 0.000 1.191 141 R HN 0.446 nan 8.270 nan 0.000 0.471 142 L N 2.695 123.842 121.223 -0.126 0.000 2.307 142 L HA 0.446 4.786 4.340 0.000 0.000 0.284 142 L C -0.131 176.681 176.870 -0.098 0.000 1.023 142 L CA -1.130 53.625 54.840 -0.142 0.000 0.810 142 L CB 1.343 43.290 42.059 -0.186 0.000 1.231 142 L HN 0.359 nan 8.230 nan 0.000 0.423 143 I N 2.499 122.981 120.570 -0.146 0.000 2.452 143 I HA 0.174 4.344 4.170 0.000 0.000 0.287 143 I C 0.411 176.495 176.117 -0.055 0.000 1.079 143 I CA 0.503 61.745 61.300 -0.097 0.000 1.387 143 I CB 0.623 38.489 38.000 -0.225 0.000 1.404 143 I HN 0.621 nan 8.210 nan 0.000 0.522 144 T N 6.495 121.075 114.554 0.044 0.000 2.924 144 T HA 0.584 4.934 4.350 0.000 0.000 0.291 144 T C -0.349 174.440 174.700 0.148 0.000 1.045 144 T CA -0.551 61.599 62.100 0.084 0.000 1.015 144 T CB 2.338 71.266 68.868 0.100 0.000 1.103 144 T HN 0.699 nan 8.240 nan 0.000 0.496 145 H N -0.771 118.340 119.070 0.068 0.000 3.008 145 H HA 0.655 5.211 4.556 0.000 0.000 0.354 145 H C -1.010 174.326 175.328 0.014 0.000 1.252 145 H CA -0.876 55.204 56.048 0.053 0.000 1.117 145 H CB 1.288 31.104 29.762 0.089 0.000 1.857 145 H HN 0.712 nan 8.280 nan 0.000 0.547 146 T N -0.989 113.640 114.554 0.125 0.000 2.923 146 T HA 0.489 4.839 4.350 0.000 0.000 0.281 146 T C 0.047 174.842 174.700 0.159 0.000 0.995 146 T CA -0.805 61.324 62.100 0.047 0.000 0.985 146 T CB 1.393 70.351 68.868 0.150 0.000 1.114 146 T HN 0.351 nan 8.240 nan 0.000 0.548 147 V N 2.680 122.616 119.914 0.037 0.000 2.271 147 V HA 0.270 4.390 4.120 0.000 0.000 0.259 147 V C -1.835 174.256 176.094 -0.005 0.000 1.030 147 V CA -1.537 60.728 62.300 -0.058 0.000 0.957 147 V CB 0.318 32.008 31.823 -0.223 0.000 1.186 147 V HN 0.723 nan 8.190 nan 0.000 0.471 148 P HA -0.178 nan 4.420 nan 0.000 0.218 148 P C 1.310 178.554 177.300 -0.094 0.000 1.146 148 P CA 1.222 64.233 63.100 -0.149 0.000 0.820 148 P CB 0.363 31.979 31.700 -0.139 0.000 0.778 149 D N -0.899 119.504 120.400 0.004 0.000 2.263 149 D HA -0.110 4.530 4.640 0.000 0.000 0.208 149 D C 1.815 178.130 176.300 0.024 0.000 0.971 149 D CA 1.076 55.100 54.000 0.039 0.000 0.867 149 D CB -0.493 40.395 40.800 0.146 0.000 0.929 149 D HN 0.042 nan 8.370 nan 0.000 0.492 150 A N -0.538 122.288 122.820 0.011 0.000 2.119 150 A HA 0.106 4.426 4.320 0.000 0.000 0.216 150 A C 0.788 178.381 177.584 0.014 0.000 1.152 150 A CA 0.265 52.315 52.037 0.022 0.000 0.708 150 A CB 0.356 19.370 19.000 0.024 0.000 0.805 150 A HN 0.078 nan 8.150 nan 0.000 0.460 151 V N 0.851 120.748 119.914 -0.030 0.000 2.293 151 V HA 0.199 4.319 4.120 0.000 0.000 0.275 151 V C -1.893 174.149 176.094 -0.085 0.000 1.021 151 V CA -1.040 61.235 62.300 -0.041 0.000 0.815 151 V CB 1.205 32.974 31.823 -0.091 0.000 1.025 151 V HN 0.171 nan 8.190 nan 0.000 0.448 152 P HA -0.090 nan 4.420 nan 0.000 0.216 152 P C 1.790 178.997 177.300 -0.156 0.000 1.153 152 P CA 1.194 64.245 63.100 -0.081 0.000 0.848 152 P CB 0.275 31.946 31.700 -0.047 0.000 0.787 153 S N -1.067 114.487 115.700 -0.244 0.000 2.440 153 S HA -0.048 4.422 4.470 0.000 0.000 0.238 153 S C 0.918 175.248 174.600 -0.451 0.000 1.010 153 S CA 0.673 58.572 58.200 -0.502 0.000 0.972 153 S CB -0.635 61.888 63.200 -1.129 0.000 0.774 153 S HN -0.053 nan 8.310 nan 0.000 0.501 154 V N 3.051 122.792 119.914 -0.289 0.000 2.348 154 V HA 0.180 4.300 4.120 0.000 0.000 0.270 154 V C -1.531 174.465 176.094 -0.162 0.000 1.037 154 V CA -1.621 60.552 62.300 -0.211 0.000 0.872 154 V CB 1.086 32.722 31.823 -0.311 0.000 1.002 154 V HN 0.120 nan 8.190 nan 0.000 0.464 155 P HA -0.175 nan 4.420 nan 0.000 0.216 155 P C 0.471 177.738 177.300 -0.056 0.000 1.154 155 P CA 1.153 64.211 63.100 -0.070 0.000 0.865 155 P CB 0.046 31.720 31.700 -0.043 0.000 0.789 156 K N 0.033 120.399 120.400 -0.057 0.000 2.380 156 K HA 0.083 4.403 4.320 0.000 0.000 0.267 156 K C 0.422 177.002 176.600 -0.034 0.000 0.990 156 K CA 0.273 56.541 56.287 -0.031 0.000 0.946 156 K CB 0.784 33.282 32.500 -0.003 0.000 0.937 156 K HN -0.011 nan 8.250 nan 0.000 0.491 157 K N 0.522 120.925 120.400 0.005 0.000 2.462 157 K HA 0.044 4.364 4.320 0.000 0.000 0.201 157 K C 0.018 176.657 176.600 0.065 0.000 1.268 157 K CA -0.201 56.107 56.287 0.036 0.000 0.933 157 K CB 0.569 33.090 32.500 0.035 0.000 1.162 157 K HN 0.484 nan 8.250 nan 0.000 0.527 158 K N 3.314 123.744 120.400 0.049 0.000 2.430 158 K HA 0.044 4.364 4.320 0.000 0.000 0.280 158 K C -2.621 174.031 176.600 0.086 0.000 1.063 158 K CA -1.257 55.063 56.287 0.055 0.000 1.071 158 K CB 0.371 32.896 32.500 0.042 0.000 0.899 158 K HN -0.196 nan 8.250 nan 0.000 0.473 159 P HA 0.089 nan 4.420 nan 0.000 0.274 159 P C -1.265 176.119 177.300 0.141 0.000 1.231 159 P CA -0.232 62.959 63.100 0.152 0.000 0.790 159 P CB 0.659 32.443 31.700 0.140 0.000 0.951 160 D N 1.107 121.618 120.400 0.185 0.000 2.232 160 D HA 0.249 4.889 4.640 0.000 0.000 0.242 160 D C -0.456 175.930 176.300 0.144 0.000 1.093 160 D CA -0.058 54.023 54.000 0.136 0.000 0.845 160 D CB 1.212 42.080 40.800 0.113 0.000 1.124 160 D HN -0.022 nan 8.370 nan 0.000 0.467 161 V N 4.302 124.289 119.914 0.122 0.000 2.398 161 V HA 0.518 4.639 4.120 0.000 0.000 0.286 161 V C 0.372 176.533 176.094 0.111 0.000 1.026 161 V CA -0.564 61.821 62.300 0.142 0.000 0.868 161 V CB 1.352 33.257 31.823 0.137 0.000 0.982 161 V HN 0.502 nan 8.190 nan 0.000 0.443 162 M N 2.641 122.312 119.600 0.119 0.000 2.520 162 M HA 0.662 5.142 4.480 0.000 0.000 0.283 162 M C -1.122 175.269 176.300 0.151 0.000 1.237 162 M CA -0.646 54.730 55.300 0.127 0.000 0.885 162 M CB 2.345 35.015 32.600 0.117 0.000 1.727 162 M HN 0.631 nan 8.290 nan 0.000 0.468 163 E N 1.505 121.817 120.200 0.188 0.000 2.200 163 E HA 0.509 4.859 4.350 0.000 0.000 0.283 163 E C -1.218 175.535 176.600 0.255 0.000 1.015 163 E CA -0.113 56.398 56.400 0.184 0.000 0.819 163 E CB 1.248 31.073 29.700 0.208 0.000 1.081 163 E HN 0.732 nan 8.360 nan 0.000 0.397 164 T N 4.356 118.963 114.554 0.088 0.000 2.824 164 T HA 0.291 4.641 4.350 0.000 0.000 0.282 164 T C -0.157 174.252 174.700 -0.484 0.000 0.993 164 T CA -0.679 61.369 62.100 -0.087 0.000 0.967 164 T CB 1.267 70.165 68.868 0.050 0.000 0.960 164 T HN 0.473 nan 8.240 nan 0.000 0.441 165 R N 1.869 121.612 120.500 -1.262 0.000 2.679 165 R HA 0.471 4.811 4.340 0.000 0.000 0.269 165 R C -1.088 174.849 176.300 -0.606 0.000 1.076 165 R CA -0.255 55.224 56.100 -1.034 0.000 1.160 165 R CB 0.343 29.619 30.300 -1.706 0.000 1.054 165 R HN 0.413 nan 8.270 nan 0.000 0.507 166 V N 3.229 122.915 119.914 -0.380 0.000 2.349 166 V HA 0.416 4.536 4.120 0.000 0.000 0.284 166 V C 0.291 176.280 176.094 -0.174 0.000 1.014 166 V CA -0.582 61.582 62.300 -0.226 0.000 0.826 166 V CB 1.350 33.080 31.823 -0.155 0.000 1.009 166 V HN 0.941 nan 8.190 nan 0.000 0.431 167 G N 2.542 111.252 108.800 -0.149 0.000 2.356 167 G HA2 0.779 4.739 3.960 0.000 0.000 0.322 167 G HA3 0.779 4.739 3.960 0.000 0.000 0.322 167 G C -0.069 174.784 174.900 -0.078 0.000 1.125 167 G CA 0.019 45.055 45.100 -0.107 0.000 0.885 167 G HN 1.067 nan 8.290 nan 0.000 0.467 168 G N -0.208 108.551 108.800 -0.069 0.000 2.619 168 G HA2 0.620 4.580 3.960 0.000 0.000 0.305 168 G HA3 0.620 4.580 3.960 0.000 0.000 0.305 168 G C 0.700 175.562 174.900 -0.063 0.000 1.330 168 G CA 0.410 45.467 45.100 -0.072 0.000 0.789 168 G HN 0.988 nan 8.290 nan 0.000 0.487 169 G N 0.271 109.030 108.800 -0.068 0.000 2.887 169 G HA2 0.251 4.211 3.960 0.000 0.000 0.189 169 G HA3 0.251 4.211 3.960 0.000 0.000 0.189 169 G C 1.270 176.147 174.900 -0.038 0.000 1.467 169 G CA 1.964 47.033 45.100 -0.051 0.000 0.818 169 G HN 1.782 nan 8.290 nan 0.000 0.641 170 S N -0.585 115.097 115.700 -0.029 0.000 2.652 170 S HA 0.319 4.789 4.470 0.000 0.000 0.270 170 S C 1.549 176.127 174.600 -0.037 0.000 1.243 170 S CA 0.088 58.279 58.200 -0.016 0.000 0.999 170 S CB 1.639 64.844 63.200 0.008 0.000 0.973 170 S HN 1.053 nan 8.310 nan 0.000 0.544 171 V N -0.398 119.483 119.914 -0.054 0.000 2.427 171 V HA -0.076 4.044 4.120 0.000 0.000 0.248 171 V C 2.253 178.244 176.094 -0.173 0.000 1.051 171 V CA 1.839 64.049 62.300 -0.150 0.000 1.048 171 V CB -1.858 29.806 31.823 -0.265 0.000 0.666 171 V HN 0.821 nan 8.190 nan 0.000 0.456 172 S N 0.403 116.061 115.700 -0.070 0.000 2.355 172 S HA -0.194 4.276 4.470 0.000 0.000 0.222 172 S C 1.832 176.434 174.600 0.004 0.000 1.031 172 S CA 1.731 59.942 58.200 0.018 0.000 0.993 172 S CB -0.557 62.734 63.200 0.151 0.000 0.859 172 S HN 0.685 nan 8.310 nan 0.000 0.453 173 D N 1.311 121.711 120.400 0.001 0.000 2.117 173 D HA -0.119 4.521 4.640 0.000 0.000 0.197 173 D C 2.223 178.527 176.300 0.007 0.000 0.987 173 D CA 1.092 55.091 54.000 -0.002 0.000 0.829 173 D CB -0.112 40.677 40.800 -0.019 0.000 0.961 173 D HN 0.502 nan 8.370 nan 0.000 0.460 174 R N 0.936 121.430 120.500 -0.010 0.000 2.193 174 R HA 0.047 4.387 4.340 0.000 0.000 0.213 174 R C 2.469 178.776 176.300 0.012 0.000 1.055 174 R CA 0.346 56.461 56.100 0.025 0.000 0.995 174 R CB -0.660 29.633 30.300 -0.012 0.000 0.893 174 R HN 0.164 nan 8.270 nan 0.000 0.459 175 L N 1.322 122.524 121.223 -0.034 0.000 2.017 175 L HA -0.164 4.176 4.340 0.000 0.000 0.208 175 L C 1.418 178.275 176.870 -0.022 0.000 1.073 175 L CA 1.823 56.633 54.840 -0.050 0.000 0.745 175 L CB -0.321 41.692 42.059 -0.076 0.000 0.894 175 L HN 0.206 nan 8.230 nan 0.000 0.432 176 D N -0.996 119.407 120.400 0.005 0.000 2.104 176 D HA -0.281 4.359 4.640 0.000 0.000 0.194 176 D C 1.968 178.286 176.300 0.030 0.000 0.994 176 D CA 1.757 55.767 54.000 0.017 0.000 0.830 176 D CB -0.356 40.461 40.800 0.028 0.000 0.959 176 D HN 0.519 nan 8.370 nan 0.000 0.452 177 H N 1.089 120.128 119.070 -0.052 0.000 2.426 177 H HA -0.070 4.486 4.556 0.000 0.000 0.298 177 H C 1.789 177.073 175.328 -0.073 0.000 1.107 177 H CA 1.896 57.907 56.048 -0.061 0.000 1.298 177 H CB -0.197 29.523 29.762 -0.069 0.000 1.377 177 H HN 0.088 nan 8.280 nan 0.000 0.519 178 A N 0.591 123.309 122.820 -0.170 0.000 1.841 178 A HA -0.083 4.237 4.320 0.000 0.000 0.214 178 A C 2.646 180.114 177.584 -0.193 0.000 1.195 178 A CA 1.475 53.371 52.037 -0.235 0.000 0.611 178 A CB -1.033 17.882 19.000 -0.142 0.000 0.835 178 A HN 0.444 nan 8.150 nan 0.000 0.443 179 L N -0.181 120.975 121.223 -0.112 0.000 2.013 179 L HA -0.279 4.061 4.340 0.000 0.000 0.212 179 L C 2.294 179.113 176.870 -0.086 0.000 1.073 179 L CA 1.733 56.525 54.840 -0.079 0.000 0.753 179 L CB -0.934 41.101 42.059 -0.039 0.000 0.890 179 L HN 0.396 nan 8.230 nan 0.000 0.432 180 D N 0.347 120.695 120.400 -0.086 0.000 2.106 180 D HA -0.209 4.431 4.640 0.000 0.000 0.191 180 D C 2.251 178.489 176.300 -0.104 0.000 0.997 180 D CA 1.603 55.560 54.000 -0.071 0.000 0.834 180 D CB -0.225 40.554 40.800 -0.035 0.000 0.956 180 D HN 0.357 nan 8.370 nan 0.000 0.448 181 I N 0.843 121.299 120.570 -0.191 0.000 2.091 181 I HA -0.273 3.897 4.170 0.000 0.000 0.239 181 I C 2.615 178.652 176.117 -0.132 0.000 1.061 181 I CA 0.859 62.044 61.300 -0.192 0.000 1.317 181 I CB -0.573 37.233 38.000 -0.324 0.000 1.031 181 I HN -0.102 nan 8.210 nan 0.000 0.401 182 V N 0.906 120.734 119.914 -0.144 0.000 2.219 182 V HA -0.294 3.826 4.120 0.000 0.000 0.248 182 V C 2.563 178.620 176.094 -0.062 0.000 1.053 182 V CA 2.034 64.270 62.300 -0.106 0.000 1.009 182 V CB -0.810 30.944 31.823 -0.116 0.000 0.636 182 V HN 0.417 nan 8.190 nan 0.000 0.445 183 E N 0.312 120.482 120.200 -0.050 0.000 2.113 183 E HA -0.283 4.067 4.350 0.000 0.000 0.210 183 E C 1.870 178.452 176.600 -0.030 0.000 1.040 183 E CA 1.922 58.305 56.400 -0.029 0.000 0.847 183 E CB -0.858 28.828 29.700 -0.022 0.000 0.755 183 E HN 0.677 nan 8.360 nan 0.000 0.459 184 D N -0.742 119.640 120.400 -0.030 0.000 2.286 184 D HA -0.174 4.466 4.640 0.000 0.000 0.197 184 D C 1.658 177.947 176.300 -0.017 0.000 1.015 184 D CA 2.256 56.245 54.000 -0.019 0.000 0.871 184 D CB -0.229 40.563 40.800 -0.013 0.000 1.044 184 D HN 0.457 nan 8.370 nan 0.000 0.459 185 G N -3.007 105.787 108.800 -0.009 0.000 4.211 185 G HA2 0.301 4.261 3.960 0.000 0.000 0.192 185 G HA3 0.301 4.261 3.960 0.000 0.000 0.192 185 G C 0.986 175.904 174.900 0.030 0.000 0.951 185 G CA 0.649 45.752 45.100 0.004 0.000 0.804 185 G HN 0.614 nan 8.290 nan 0.000 0.489 186 G N 0.434 109.243 108.800 0.014 0.000 2.212 186 G HA2 -0.311 3.649 3.960 0.000 0.000 0.266 186 G HA3 -0.311 3.649 3.960 0.000 0.000 0.266 186 G C 0.246 175.239 174.900 0.155 0.000 0.978 186 G CA 0.889 46.004 45.100 0.025 0.000 0.632 186 G HN 0.973 nan 8.290 nan 0.000 0.537 187 E N 1.933 122.210 120.200 0.129 0.000 2.498 187 E HA 0.305 4.655 4.350 0.000 0.000 0.252 187 E C 0.621 177.354 176.600 0.222 0.000 1.025 187 E CA -0.002 56.489 56.400 0.152 0.000 0.938 187 E CB 0.060 29.806 29.700 0.075 0.000 0.947 187 E HN 0.686 nan 8.360 nan 0.000 0.478 188 H N 1.599 120.705 119.070 0.059 0.000 2.985 188 H HA 0.790 5.346 4.556 0.000 0.000 0.360 188 H C -1.493 173.905 175.328 0.116 0.000 1.221 188 H CA -1.008 55.080 56.048 0.066 0.000 1.121 188 H CB 1.118 30.922 29.762 0.071 0.000 1.854 188 H HN 0.430 nan 8.280 nan 0.000 0.551 189 A N 1.123 123.902 122.820 -0.068 0.000 2.485 189 A HA 0.446 4.766 4.320 0.000 0.000 0.292 189 A C 1.134 178.268 177.584 -0.751 0.000 1.147 189 A CA -0.510 51.330 52.037 -0.328 0.000 0.750 189 A CB 1.736 20.630 19.000 -0.176 0.000 1.331 189 A HN 0.781 nan 8.150 nan 0.000 0.419 190 M N 0.856 119.796 119.600 -1.100 0.000 2.144 190 M HA -0.192 4.288 4.480 0.000 0.000 0.260 190 M C 1.384 177.448 176.300 -0.393 0.000 1.067 190 M CA 2.178 56.905 55.300 -0.954 0.000 1.095 190 M CB -0.458 31.767 32.600 -0.626 0.000 1.365 190 M HN 0.789 nan 8.290 nan 0.000 0.406 191 N N 0.688 119.212 118.700 -0.294 0.000 2.069 191 N HA -0.183 4.557 4.740 0.000 0.000 0.191 191 N C 1.199 176.625 175.510 -0.140 0.000 1.031 191 N CA 1.884 54.830 53.050 -0.174 0.000 0.852 191 N CB -0.798 37.604 38.487 -0.142 0.000 1.018 191 N HN 0.481 nan 8.380 nan 0.000 0.423 192 D N 0.416 120.731 120.400 -0.141 0.000 2.265 192 D HA -0.067 4.574 4.640 0.000 0.000 0.208 192 D C 1.857 178.090 176.300 -0.111 0.000 0.977 192 D CA 0.704 54.651 54.000 -0.088 0.000 0.871 192 D CB 0.099 40.884 40.800 -0.026 0.000 0.925 192 D HN 0.430 nan 8.370 nan 0.000 0.485 193 I N -1.847 118.627 120.570 -0.160 0.000 3.565 193 I HA 0.047 4.217 4.170 0.000 0.000 0.287 193 I C 0.135 175.933 176.117 -0.533 0.000 1.193 193 I CA 0.102 61.221 61.300 -0.302 0.000 1.402 193 I CB 0.459 38.312 38.000 -0.245 0.000 1.284 193 I HN -0.242 nan 8.210 nan 0.000 0.454 194 F N 0.765 120.622 119.950 -0.155 0.000 2.538 194 F HA 0.603 5.130 4.527 0.000 0.000 0.325 194 F C 0.196 175.907 175.800 -0.148 0.000 1.066 194 F CA -0.843 57.073 58.000 -0.140 0.000 0.946 194 F CB 1.285 40.178 39.000 -0.178 0.000 1.199 194 F HN -0.209 nan 8.300 nan 0.000 0.473 195 R N 1.444 121.978 120.500 0.056 0.000 2.599 195 R HA 0.809 5.149 4.340 0.000 0.000 0.295 195 R C -1.206 175.085 176.300 -0.014 0.000 0.963 195 R CA -0.662 55.430 56.100 -0.013 0.000 0.883 195 R CB 1.505 31.785 30.300 -0.034 0.000 1.171 195 R HN 0.807 nan 8.270 nan 0.000 0.450 196 A N 2.271 125.062 122.820 -0.048 0.000 2.546 196 A HA 0.418 4.738 4.320 0.000 0.000 0.243 196 A C 1.243 178.786 177.584 -0.069 0.000 1.063 196 A CA 0.979 52.978 52.037 -0.063 0.000 0.757 196 A CB -0.564 18.397 19.000 -0.064 0.000 0.991 196 A HN 1.532 nan 8.150 nan 0.000 0.503 197 G N 1.683 110.420 108.800 -0.105 0.000 2.218 197 G HA2 -0.162 3.798 3.960 0.000 0.000 0.216 197 G HA3 -0.162 3.798 3.960 0.000 0.000 0.216 197 G C 0.060 174.820 174.900 -0.234 0.000 0.994 197 G CA 0.271 45.281 45.100 -0.150 0.000 0.637 197 G HN 0.828 nan 8.290 nan 0.000 0.505 198 E N -0.501 119.610 120.200 -0.147 0.000 2.345 198 E HA 0.554 4.904 4.350 0.000 0.000 0.259 198 E C -0.740 175.744 176.600 -0.193 0.000 1.117 198 E CA -0.648 55.693 56.400 -0.099 0.000 0.913 198 E CB 0.756 30.496 29.700 0.068 0.000 1.057 198 E HN 0.328 nan 8.360 nan 0.000 0.432 199 Y N 0.181 120.549 120.300 0.114 0.000 2.320 199 Y HA 0.482 5.032 4.550 0.000 0.000 0.334 199 Y C 0.210 176.213 175.900 0.171 0.000 1.055 199 Y CA -0.610 57.559 58.100 0.114 0.000 1.143 199 Y CB 1.611 40.120 38.460 0.082 0.000 1.193 199 Y HN 0.458 nan 8.280 nan 0.000 0.477 200 A N 2.300 125.307 122.820 0.312 0.000 2.384 200 A HA 0.662 4.982 4.320 0.000 0.000 0.312 200 A C -1.407 176.323 177.584 0.243 0.000 1.113 200 A CA -0.920 51.302 52.037 0.308 0.000 0.779 200 A CB 1.049 20.183 19.000 0.224 0.000 1.307 200 A HN 0.627 nan 8.150 nan 0.000 0.436 201 D N 1.068 121.600 120.400 0.221 0.000 2.280 201 D HA 0.464 5.104 4.640 0.000 0.000 0.236 201 D C -0.790 175.630 176.300 0.199 0.000 1.082 201 D CA 0.084 54.190 54.000 0.176 0.000 0.834 201 D CB 1.709 42.593 40.800 0.141 0.000 1.100 201 D HN 0.143 nan 8.370 nan 0.000 0.486 202 V N 1.889 121.856 119.914 0.089 0.000 2.370 202 V HA 0.650 4.770 4.120 0.000 0.000 0.283 202 V C 0.447 176.490 176.094 -0.085 0.000 1.023 202 V CA -0.751 61.505 62.300 -0.073 0.000 0.857 202 V CB 1.194 32.888 31.823 -0.215 0.000 0.985 202 V HN 0.648 nan 8.190 nan 0.000 0.443 203 A N 3.703 126.418 122.820 -0.176 0.000 2.294 203 A HA 1.036 5.356 4.320 0.000 0.000 0.330 203 A C 0.305 177.692 177.584 -0.329 0.000 1.133 203 A CA -0.005 51.843 52.037 -0.315 0.000 0.836 203 A CB 1.636 20.212 19.000 -0.707 0.000 1.190 203 A HN 1.436 nan 8.150 nan 0.000 0.492 204 G N -1.304 107.329 108.800 -0.278 0.000 2.411 204 G HA2 0.503 4.463 3.960 0.000 0.000 0.295 204 G HA3 0.503 4.463 3.960 0.000 0.000 0.295 204 G C -1.662 173.107 174.900 -0.218 0.000 1.542 204 G CA -0.475 44.474 45.100 -0.252 0.000 0.814 204 G HN 1.012 nan 8.290 nan 0.000 0.557 205 V N 2.077 121.849 119.914 -0.237 0.000 2.432 205 V HA 0.472 4.592 4.120 0.000 0.000 0.271 205 V C 1.377 177.342 176.094 -0.213 0.000 1.046 205 V CA 0.154 62.280 62.300 -0.291 0.000 0.945 205 V CB 0.744 32.281 31.823 -0.476 0.000 0.992 205 V HN 1.152 nan 8.190 nan 0.000 0.471 206 T N 3.311 117.768 114.554 -0.162 0.000 2.680 206 T HA 0.176 4.526 4.350 0.000 0.000 0.314 206 T C 0.138 174.806 174.700 -0.054 0.000 1.045 206 T CA -0.533 61.509 62.100 -0.097 0.000 1.025 206 T CB 0.264 69.093 68.868 -0.066 0.000 1.000 206 T HN 0.582 nan 8.240 nan 0.000 0.535 207 K N 0.737 121.119 120.400 -0.030 0.000 2.401 207 K HA 0.405 4.725 4.320 0.000 0.000 0.278 207 K C 0.818 177.421 176.600 0.005 0.000 1.018 207 K CA -0.222 56.068 56.287 0.005 0.000 0.981 207 K CB 0.363 32.856 32.500 -0.010 0.000 0.933 207 K HN 0.789 nan 8.250 nan 0.000 0.477 208 G N 1.897 110.723 108.800 0.045 0.000 2.415 208 G HA2 0.122 4.082 3.960 0.000 0.000 0.269 208 G HA3 0.122 4.082 3.960 0.000 0.000 0.269 208 G C -0.109 174.764 174.900 -0.044 0.000 1.209 208 G CA -0.513 44.585 45.100 -0.003 0.000 0.835 208 G HN 0.619 nan 8.290 nan 0.000 0.534 209 K N 1.529 121.893 120.400 -0.061 0.000 2.501 209 K HA 0.328 4.648 4.320 0.000 0.000 0.204 209 K C 1.313 177.885 176.600 -0.048 0.000 1.067 209 K CA 0.101 56.359 56.287 -0.049 0.000 1.060 209 K CB 0.997 33.471 32.500 -0.043 0.000 0.873 209 K HN 0.936 nan 8.250 nan 0.000 0.540 210 G N 2.033 110.795 108.800 -0.063 0.000 2.564 210 G HA2 -0.361 3.599 3.960 0.000 0.000 0.273 210 G HA3 -0.361 3.599 3.960 0.000 0.000 0.273 210 G C 0.036 174.918 174.900 -0.029 0.000 1.242 210 G CA 0.195 45.264 45.100 -0.053 0.000 0.951 210 G HN 0.314 nan 8.290 nan 0.000 0.564 211 T N -1.196 113.349 114.554 -0.015 0.000 2.856 211 T HA 0.684 5.034 4.350 0.000 0.000 0.292 211 T C -0.235 174.469 174.700 0.006 0.000 0.980 211 T CA -0.105 61.998 62.100 0.005 0.000 1.091 211 T CB 1.931 70.806 68.868 0.012 0.000 0.936 211 T HN 0.762 nan 8.240 nan 0.000 0.503 212 Q N 1.201 121.011 119.800 0.017 0.000 2.495 212 Q HA 0.586 4.926 4.340 0.000 0.000 0.287 212 Q C 0.256 176.283 176.000 0.046 0.000 1.078 212 Q CA -0.789 55.025 55.803 0.017 0.000 0.793 212 Q CB 2.184 30.920 28.738 -0.003 0.000 1.459 212 Q HN 1.000 nan 8.270 nan 0.000 0.422 213 G N 0.630 109.461 108.800 0.051 0.000 2.616 213 G HA2 0.321 4.281 3.960 0.000 0.000 0.268 213 G HA3 0.321 4.281 3.960 0.000 0.000 0.268 213 G C -1.829 173.147 174.900 0.126 0.000 1.213 213 G CA -0.968 44.181 45.100 0.082 0.000 0.926 213 G HN 0.314 nan 8.290 nan 0.000 0.523 214 P HA -0.104 nan 4.420 nan 0.000 0.215 214 P C 2.124 179.553 177.300 0.214 0.000 1.153 214 P CA 0.544 63.805 63.100 0.270 0.000 0.853 214 P CB 0.107 31.917 31.700 0.183 0.000 0.788 215 V N 0.471 120.462 119.914 0.129 0.000 2.255 215 V HA -0.287 3.833 4.120 0.000 0.000 0.247 215 V C 2.501 178.637 176.094 0.070 0.000 1.051 215 V CA 2.122 64.478 62.300 0.094 0.000 1.018 215 V CB -0.957 30.906 31.823 0.068 0.000 0.641 215 V HN 0.160 nan 8.190 nan 0.000 0.445 216 K N -0.276 120.151 120.400 0.046 0.000 2.076 216 K HA -0.123 4.197 4.320 0.000 0.000 0.204 216 K C 2.436 179.014 176.600 -0.037 0.000 1.051 216 K CA 1.098 57.388 56.287 0.005 0.000 0.949 216 K CB -0.105 32.393 32.500 -0.003 0.000 0.726 216 K HN 0.234 nan 8.250 nan 0.000 0.443 217 R N -0.965 119.509 120.500 -0.044 0.000 2.092 217 R HA -0.114 4.226 4.340 0.000 0.000 0.231 217 R C 0.831 176.866 176.300 -0.440 0.000 1.119 217 R CA 1.695 57.659 56.100 -0.227 0.000 0.970 217 R CB 0.045 30.231 30.300 -0.190 0.000 0.864 217 R HN 0.310 nan 8.270 nan 0.000 0.440 218 W N -1.679 119.622 121.300 0.003 0.000 2.725 218 W HA 0.354 5.014 4.660 0.000 0.000 0.336 218 W C 0.719 177.236 176.519 -0.004 0.000 1.012 218 W CA 0.279 57.623 57.345 -0.002 0.000 1.566 218 W CB 0.913 30.375 29.460 0.005 0.000 1.068 218 W HN 0.227 nan 8.180 nan 0.000 0.546 219 G N 1.748 110.648 108.800 0.167 0.000 2.182 219 G HA2 -0.205 3.755 3.960 0.000 0.000 0.248 219 G HA3 -0.205 3.755 3.960 0.000 0.000 0.248 219 G C 0.019 174.986 174.900 0.111 0.000 1.042 219 G CA 0.020 45.184 45.100 0.108 0.000 0.775 219 G HN 0.393 nan 8.290 nan 0.000 0.501 220 V N -2.703 117.287 119.914 0.127 0.000 2.953 220 V HA 0.670 4.790 4.120 0.000 0.000 0.304 220 V C 0.874 177.007 176.094 0.066 0.000 1.073 220 V CA -0.826 61.526 62.300 0.088 0.000 1.064 220 V CB 1.074 32.948 31.823 0.086 0.000 1.047 220 V HN 0.470 nan 8.190 nan 0.000 0.478 221 Q N 1.241 121.069 119.800 0.048 0.000 2.651 221 Q HA 0.304 4.644 4.340 0.000 0.000 0.224 221 Q C -0.364 175.666 176.000 0.050 0.000 1.094 221 Q CA -0.134 55.695 55.803 0.043 0.000 1.018 221 Q CB 0.542 29.300 28.738 0.033 0.000 1.292 221 Q HN 0.702 nan 8.270 nan 0.000 0.588 222 K N 0.880 121.311 120.400 0.051 0.000 2.123 222 K HA 0.344 4.664 4.320 0.000 0.000 0.248 222 K C -0.319 176.322 176.600 0.068 0.000 0.969 222 K CA -0.961 55.363 56.287 0.061 0.000 0.882 222 K CB 0.948 33.483 32.500 0.057 0.000 1.080 222 K HN 0.314 nan 8.250 nan 0.000 0.441 223 R N 1.906 122.460 120.500 0.089 0.000 2.640 223 R HA 0.055 4.395 4.340 0.000 0.000 0.270 223 R C 0.069 176.442 176.300 0.120 0.000 1.024 223 R CA 0.368 56.534 56.100 0.111 0.000 1.085 223 R CB 0.141 30.540 30.300 0.165 0.000 0.963 223 R HN 0.374 nan 8.270 nan 0.000 0.426 224 K N 0.785 121.276 120.400 0.152 0.000 2.208 224 K HA 0.438 4.758 4.320 0.000 0.000 0.247 224 K C 0.842 177.519 176.600 0.129 0.000 0.953 224 K CA -0.051 56.314 56.287 0.129 0.000 0.837 224 K CB 1.668 34.234 32.500 0.110 0.000 1.131 224 K HN 0.723 nan 8.250 nan 0.000 0.431 225 G N 2.199 111.033 108.800 0.056 0.000 2.634 225 G HA2 -0.425 3.535 3.960 0.000 0.000 0.309 225 G HA3 -0.425 3.535 3.960 0.000 0.000 0.309 225 G C 0.997 175.871 174.900 -0.043 0.000 1.265 225 G CA 0.948 46.045 45.100 -0.005 0.000 0.998 225 G HN 0.671 nan 8.290 nan 0.000 0.551 226 K N -0.150 120.155 120.400 -0.159 0.000 2.147 226 K HA -0.132 4.188 4.320 0.000 0.000 0.205 226 K C 2.308 178.835 176.600 -0.121 0.000 1.049 226 K CA 1.742 57.931 56.287 -0.164 0.000 0.936 226 K CB -0.282 32.080 32.500 -0.229 0.000 0.722 226 K HN 0.658 nan 8.250 nan 0.000 0.446 227 H N -0.101 118.992 119.070 0.039 0.000 2.387 227 H HA -0.094 4.462 4.556 0.000 0.000 0.299 227 H C 1.904 177.292 175.328 0.099 0.000 1.099 227 H CA 1.390 57.470 56.048 0.053 0.000 1.315 227 H CB -0.276 29.500 29.762 0.024 0.000 1.380 227 H HN 0.342 nan 8.280 nan 0.000 0.513 228 A N 1.071 123.998 122.820 0.178 0.000 2.178 228 A HA -0.123 4.197 4.320 0.000 0.000 0.218 228 A C 2.254 179.907 177.584 0.116 0.000 1.157 228 A CA 0.970 53.092 52.037 0.141 0.000 0.689 228 A CB -0.254 18.804 19.000 0.096 0.000 0.787 228 A HN 0.326 nan 8.150 nan 0.000 0.465 229 R N -1.389 119.174 120.500 0.105 0.000 2.335 229 R HA 0.076 4.416 4.340 0.000 0.000 0.210 229 R C 1.222 177.591 176.300 0.116 0.000 0.892 229 R CA 0.041 56.190 56.100 0.082 0.000 1.048 229 R CB 0.132 30.460 30.300 0.046 0.000 1.067 229 R HN 0.383 nan 8.270 nan 0.000 0.524 230 Q N -0.292 119.626 119.800 0.198 0.000 2.369 230 Q HA 0.062 4.402 4.340 0.000 0.000 0.206 230 Q C 1.203 177.423 176.000 0.367 0.000 0.963 230 Q CA 1.319 57.296 55.803 0.290 0.000 0.894 230 Q CB 0.654 29.599 28.738 0.344 0.000 0.965 230 Q HN 0.546 nan 8.270 nan 0.000 0.475 231 G N -1.910 107.036 108.800 0.244 0.000 2.370 231 G HA2 -0.105 3.855 3.960 0.000 0.000 0.174 231 G HA3 -0.105 3.855 3.960 0.000 0.000 0.174 231 G C -0.641 174.009 174.900 -0.416 0.000 1.002 231 G CA -0.704 44.260 45.100 -0.226 0.000 0.730 231 G HN 0.120 nan 8.290 nan 0.000 0.497 232 W N 0.582 121.899 121.300 0.029 0.000 2.554 232 W HA 0.616 5.276 4.660 0.000 0.000 0.324 232 W C 0.500 177.038 176.519 0.032 0.000 1.018 232 W CA -0.758 56.603 57.345 0.026 0.000 1.243 232 W CB 1.285 30.758 29.460 0.022 0.000 1.345 232 W HN 0.045 nan 8.180 nan 0.000 0.441 233 R N 0.923 121.523 120.500 0.168 0.000 2.144 233 R HA 0.154 4.494 4.340 0.000 0.000 0.195 233 R C 0.866 177.232 176.300 0.109 0.000 1.077 233 R CA 0.414 56.587 56.100 0.122 0.000 1.120 233 R CB 0.499 30.838 30.300 0.065 0.000 1.060 233 R HN 0.220 nan 8.270 nan 0.000 0.520 234 R N 1.283 121.839 120.500 0.094 0.000 2.903 234 R HA 0.332 4.672 4.340 0.000 0.000 0.363 234 R C -0.728 175.630 176.300 0.097 0.000 1.161 234 R CA -0.170 55.980 56.100 0.084 0.000 1.109 234 R CB 0.915 31.252 30.300 0.060 0.000 1.399 234 R HN -0.114 nan 8.270 nan 0.000 0.587 235 R N 1.329 121.908 120.500 0.132 0.000 2.575 235 R HA 0.389 4.729 4.340 0.000 0.000 0.293 235 R C 0.343 176.707 176.300 0.107 0.000 0.983 235 R CA -0.840 55.344 56.100 0.140 0.000 0.887 235 R CB 2.081 32.521 30.300 0.233 0.000 1.184 235 R HN 0.207 nan 8.270 nan 0.000 0.445 236 I N -0.708 119.901 120.570 0.064 0.000 3.112 236 I HA 0.147 4.317 4.170 0.000 0.000 0.284 236 I C 1.326 177.436 176.117 -0.012 0.000 1.227 236 I CA 0.112 61.423 61.300 0.019 0.000 1.369 236 I CB 0.570 38.568 38.000 -0.003 0.000 1.376 236 I HN 0.704 nan 8.210 nan 0.000 0.608 237 G N 3.569 112.338 108.800 -0.051 0.000 2.514 237 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 237 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 237 G C 0.506 175.352 174.900 -0.090 0.000 1.198 237 G CA 1.160 46.202 45.100 -0.097 0.000 0.780 237 G HN 1.006 nan 8.290 nan 0.000 0.565 238 N N -1.538 117.123 118.700 -0.065 0.000 2.708 238 N HA 0.247 4.987 4.740 0.000 0.000 0.257 238 N C -0.004 175.478 175.510 -0.046 0.000 1.373 238 N CA -0.741 52.275 53.050 -0.057 0.000 0.843 238 N CB 1.143 39.594 38.487 -0.060 0.000 1.503 238 N HN 0.016 nan 8.380 nan 0.000 0.504 239 L N -0.283 120.915 121.223 -0.042 0.000 2.591 239 L HA 0.374 4.714 4.340 0.000 0.000 0.228 239 L C 1.004 177.849 176.870 -0.041 0.000 1.133 239 L CA 0.380 55.195 54.840 -0.042 0.000 0.880 239 L CB -0.661 41.378 42.059 -0.034 0.000 1.033 239 L HN 0.939 nan 8.230 nan 0.000 0.450 240 G N -0.272 108.508 108.800 -0.034 0.000 2.359 240 G HA2 0.072 4.032 3.960 0.000 0.000 0.314 240 G HA3 0.072 4.032 3.960 0.000 0.000 0.314 240 G C -3.043 171.860 174.900 0.004 0.000 1.364 240 G CA -0.973 44.115 45.100 -0.019 0.000 0.978 240 G HN -0.187 nan 8.290 nan 0.000 0.615 241 P HA 0.136 nan 4.420 nan 0.000 0.277 241 P C 0.517 177.905 177.300 0.148 0.000 1.276 241 P CA -0.439 62.709 63.100 0.080 0.000 0.788 241 P CB 0.827 32.568 31.700 0.069 0.000 1.114 242 W N 0.730 122.016 121.300 -0.024 0.000 2.355 242 W HA -0.038 4.622 4.660 0.000 0.000 0.309 242 W C -0.142 176.367 176.519 -0.018 0.000 1.206 242 W CA 1.335 58.668 57.345 -0.020 0.000 1.284 242 W CB -0.481 28.968 29.460 -0.019 0.000 1.145 242 W HN 0.279 nan 8.180 nan 0.000 0.502 243 N N 0.729 119.614 118.700 0.308 0.000 2.258 243 N HA 0.205 4.945 4.740 0.000 0.000 0.299 243 N C -2.568 172.991 175.510 0.083 0.000 1.047 243 N CA -1.210 51.939 53.050 0.164 0.000 0.814 243 N CB 2.058 40.590 38.487 0.074 0.000 1.413 243 N HN -0.204 nan 8.380 nan 0.000 0.478 244 P HA 0.049 nan 4.420 nan 0.000 0.267 244 P C -0.231 177.114 177.300 0.075 0.000 1.205 244 P CA -0.138 62.997 63.100 0.058 0.000 0.765 244 P CB 0.309 32.027 31.700 0.030 0.000 0.828 245 S N 4.448 120.205 115.700 0.094 0.000 4.175 245 S HA 0.229 4.699 4.470 0.000 0.000 0.193 245 S C 0.544 175.164 174.600 0.033 0.000 1.373 245 S CA -0.675 57.573 58.200 0.081 0.000 0.908 245 S CB -0.869 62.398 63.200 0.112 0.000 1.547 245 S HN 0.654 nan 8.310 nan 0.000 0.440 246 R N -1.487 119.025 120.500 0.020 0.000 2.690 246 R HA 0.525 4.865 4.340 0.000 0.000 0.269 246 R C -2.040 174.258 176.300 -0.003 0.000 1.037 246 R CA -1.107 54.996 56.100 0.005 0.000 0.877 246 R CB 0.687 30.992 30.300 0.008 0.000 1.255 246 R HN 0.062 nan 8.270 nan 0.000 0.467 247 V N 2.338 122.245 119.914 -0.011 0.000 2.385 247 V HA 0.335 4.455 4.120 0.000 0.000 0.269 247 V C 0.665 176.745 176.094 -0.023 0.000 1.043 247 V CA -0.531 61.757 62.300 -0.020 0.000 0.906 247 V CB 1.027 32.836 31.823 -0.023 0.000 0.995 247 V HN 0.556 nan 8.190 nan 0.000 0.467 248 R N 2.634 123.115 120.500 -0.031 0.000 2.543 248 R HA 0.096 4.436 4.340 0.000 0.000 0.277 248 R C 1.566 177.834 176.300 -0.053 0.000 1.074 248 R CA 0.457 56.535 56.100 -0.036 0.000 1.076 248 R CB 0.817 31.093 30.300 -0.040 0.000 0.993 248 R HN 0.924 nan 8.270 nan 0.000 0.459 249 S N 0.270 115.944 115.700 -0.043 0.000 2.507 249 S HA -0.129 4.341 4.470 0.000 0.000 0.235 249 S C 1.599 176.136 174.600 -0.104 0.000 0.988 249 S CA 1.353 59.523 58.200 -0.050 0.000 0.944 249 S CB -0.241 62.949 63.200 -0.016 0.000 0.762 249 S HN 0.822 nan 8.310 nan 0.000 0.526 250 T N -0.220 114.265 114.554 -0.116 0.000 3.085 250 T HA 0.147 4.497 4.350 0.000 0.000 0.263 250 T C 0.696 175.228 174.700 -0.280 0.000 1.127 250 T CA 0.352 62.347 62.100 -0.175 0.000 1.103 250 T CB -0.726 68.074 68.868 -0.113 0.000 0.921 250 T HN 0.431 nan 8.240 nan 0.000 0.510 251 V N 3.890 123.658 119.914 -0.242 0.000 2.488 251 V HA 0.388 4.508 4.120 0.000 0.000 0.277 251 V C -2.394 173.444 176.094 -0.427 0.000 1.046 251 V CA -2.640 59.498 62.300 -0.270 0.000 0.986 251 V CB 0.642 32.370 31.823 -0.158 0.000 0.989 251 V HN 0.171 nan 8.190 nan 0.000 0.475 252 P HA 0.137 nan 4.420 nan 0.000 0.261 252 P C -0.776 176.315 177.300 -0.348 0.000 1.203 252 P CA 0.446 62.999 63.100 -0.912 0.000 0.767 252 P CB 0.424 31.759 31.700 -0.609 0.000 0.785 253 Q N 0.702 120.406 119.800 -0.159 0.000 2.587 253 Q HA 0.264 4.604 4.340 0.000 0.000 0.293 253 Q C -0.053 176.106 176.000 0.266 0.000 1.083 253 Q CA -1.028 54.823 55.803 0.080 0.000 0.792 253 Q CB 1.707 30.468 28.738 0.039 0.000 1.484 253 Q HN 0.474 nan 8.270 nan 0.000 0.446 254 Q N 0.245 120.151 119.800 0.176 0.000 2.524 254 Q HA 0.385 4.725 4.340 0.000 0.000 0.246 254 Q C -0.391 175.704 176.000 0.158 0.000 1.063 254 Q CA 0.997 56.896 55.803 0.160 0.000 0.945 254 Q CB 0.550 29.347 28.738 0.099 0.000 1.292 254 Q HN 0.800 nan 8.270 nan 0.000 0.518 255 G N 1.443 110.315 108.800 0.120 0.000 2.356 255 G HA2 -0.038 3.922 3.960 0.000 0.000 0.288 255 G HA3 -0.038 3.922 3.960 0.000 0.000 0.288 255 G C -1.551 173.396 174.900 0.077 0.000 1.302 255 G CA -0.820 44.343 45.100 0.106 0.000 0.887 255 G HN 0.540 nan 8.290 nan 0.000 0.521 256 Q N 0.736 120.587 119.800 0.085 0.000 2.300 256 Q HA 0.476 4.816 4.340 0.000 0.000 0.280 256 Q C 0.231 176.293 176.000 0.102 0.000 1.033 256 Q CA 0.900 56.747 55.803 0.073 0.000 0.903 256 Q CB 0.803 29.599 28.738 0.097 0.000 1.195 256 Q HN 1.054 nan 8.270 nan 0.000 0.386 257 T N -0.379 114.194 114.554 0.032 0.000 2.921 257 T HA 0.719 5.069 4.350 0.000 0.000 0.297 257 T C -0.068 174.579 174.700 -0.089 0.000 1.013 257 T CA 0.097 62.233 62.100 0.060 0.000 0.990 257 T CB 1.624 70.480 68.868 -0.020 0.000 1.023 257 T HN 0.847 nan 8.240 nan 0.000 0.447 258 G N 1.752 110.417 108.800 -0.226 0.000 2.699 258 G HA2 0.264 4.224 3.960 0.000 0.000 0.686 258 G HA3 0.264 4.224 3.960 0.000 0.000 0.686 258 G C -0.408 174.122 174.900 -0.617 0.000 1.301 258 G CA -0.023 44.879 45.100 -0.329 0.000 0.816 258 G HN 2.191 nan 8.290 nan 0.000 0.595 259 Y N -0.110 119.916 120.300 -0.456 0.000 3.178 259 Y HA -0.207 4.343 4.550 0.000 0.000 0.200 259 Y C 0.459 176.130 175.900 -0.381 0.000 1.427 259 Y CA 1.761 59.659 58.100 -0.337 0.000 1.250 259 Y CB -1.738 36.570 38.460 -0.254 0.000 1.421 259 Y HN 0.977 nan 8.280 nan 0.000 0.506 260 H N -0.532 118.451 119.070 -0.145 0.000 2.731 260 H HA 0.504 5.060 4.556 0.000 0.000 0.368 260 H C -0.200 175.018 175.328 -0.183 0.000 1.168 260 H CA -0.730 55.236 56.048 -0.137 0.000 1.181 260 H CB 1.239 30.960 29.762 -0.069 0.000 1.743 260 H HN 0.387 nan 8.280 nan 0.000 0.547 261 Q N 1.888 121.677 119.800 -0.018 0.000 2.299 261 Q HA 0.342 4.682 4.340 0.000 0.000 0.246 261 Q C -0.760 175.222 176.000 -0.030 0.000 0.935 261 Q CA -0.683 55.064 55.803 -0.093 0.000 0.887 261 Q CB 0.653 29.318 28.738 -0.122 0.000 1.223 261 Q HN 0.492 nan 8.270 nan 0.000 0.439 262 R N 2.120 122.579 120.500 -0.069 0.000 2.584 262 R HA 0.346 4.686 4.340 0.000 0.000 0.276 262 R C -1.490 174.774 176.300 -0.060 0.000 1.046 262 R CA -0.613 55.479 56.100 -0.012 0.000 0.906 262 R CB 2.319 32.615 30.300 -0.007 0.000 1.215 262 R HN 0.655 nan 8.270 nan 0.000 0.449 263 T N 1.900 116.447 114.554 -0.011 0.000 2.963 263 T HA 0.191 4.541 4.350 0.000 0.000 0.343 263 T C -0.199 174.524 174.700 0.039 0.000 1.146 263 T CA -0.442 61.656 62.100 -0.004 0.000 1.016 263 T CB 0.835 69.719 68.868 0.027 0.000 1.046 263 T HN 0.363 nan 8.240 nan 0.000 0.496 264 E N 3.473 123.686 120.200 0.022 0.000 2.129 264 E HA 0.304 4.654 4.350 0.000 0.000 0.283 264 E C -0.365 176.269 176.600 0.056 0.000 1.080 264 E CA -0.632 55.788 56.400 0.033 0.000 0.867 264 E CB 0.285 29.988 29.700 0.005 0.000 1.056 264 E HN 0.292 nan 8.360 nan 0.000 0.404 265 L N 4.178 125.437 121.223 0.059 0.000 2.464 265 L HA 0.121 4.461 4.340 0.000 0.000 0.264 265 L C 0.204 177.116 176.870 0.070 0.000 1.199 265 L CA 0.141 55.019 54.840 0.063 0.000 0.818 265 L CB 0.212 42.295 42.059 0.040 0.000 1.102 265 L HN 0.644 nan 8.230 nan 0.000 0.473 266 N N 1.175 119.926 118.700 0.085 0.000 2.666 266 N HA -0.200 4.540 4.740 0.000 0.000 0.274 266 N C -0.811 174.831 175.510 0.221 0.000 1.043 266 N CA 0.712 53.830 53.050 0.113 0.000 0.782 266 N CB -0.784 37.664 38.487 -0.065 0.000 0.912 266 N HN 0.386 nan 8.380 nan 0.000 0.556 267 K N 1.313 121.864 120.400 0.252 0.000 2.240 267 K HA 0.238 4.558 4.320 0.000 0.000 0.271 267 K C 0.702 177.443 176.600 0.235 0.000 1.018 267 K CA -0.482 55.935 56.287 0.215 0.000 0.874 267 K CB 1.843 34.428 32.500 0.141 0.000 1.098 267 K HN 0.291 nan 8.250 nan 0.000 0.458 268 R N 3.653 124.260 120.500 0.179 0.000 2.389 268 R HA 0.173 4.513 4.340 0.000 0.000 0.295 268 R C -0.277 175.977 176.300 -0.076 0.000 1.075 268 R CA -0.343 55.691 56.100 -0.111 0.000 1.005 268 R CB 0.354 30.557 30.300 -0.162 0.000 0.987 268 R HN 0.494 nan 8.270 nan 0.000 0.452 269 L N 7.063 128.209 121.223 -0.127 0.000 2.385 269 L HA 0.093 4.433 4.340 0.000 0.000 0.285 269 L C 1.308 178.126 176.870 -0.086 0.000 1.125 269 L CA -0.551 54.235 54.840 -0.089 0.000 0.890 269 L CB 0.708 42.700 42.059 -0.113 0.000 1.251 269 L HN 0.722 nan 8.230 nan 0.000 0.445 270 I N 1.133 121.676 120.570 -0.045 0.000 2.361 270 I HA -0.091 4.079 4.170 0.000 0.000 0.251 270 I C 0.685 176.790 176.117 -0.021 0.000 1.133 270 I CA 1.302 62.585 61.300 -0.028 0.000 1.413 270 I CB -0.698 37.303 38.000 0.003 0.000 1.073 270 I HN 0.697 nan 8.210 nan 0.000 0.424 271 D N -1.206 119.184 120.400 -0.016 0.000 2.722 271 D HA 0.378 5.018 4.640 0.000 0.000 0.231 271 D C -1.261 174.999 176.300 -0.067 0.000 1.218 271 D CA -0.431 53.556 54.000 -0.021 0.000 0.753 271 D CB 1.353 42.176 40.800 0.038 0.000 1.471 271 D HN -0.068 nan 8.370 nan 0.000 0.455 272 I N 2.612 123.091 120.570 -0.152 0.000 2.448 272 I HA 0.715 4.885 4.170 0.000 0.000 0.281 272 I C 0.674 176.550 176.117 -0.401 0.000 1.027 272 I CA -0.426 60.710 61.300 -0.274 0.000 1.111 272 I CB 1.589 39.455 38.000 -0.224 0.000 1.236 272 I HN 0.428 nan 8.210 nan 0.000 0.452 273 G N 4.509 112.806 108.800 -0.838 0.000 3.243 273 G HA2 0.748 4.708 3.960 0.000 0.000 0.248 273 G HA3 0.748 4.708 3.960 0.000 0.000 0.248 273 G C -1.538 172.848 174.900 -0.857 0.000 1.267 273 G CA -0.312 44.299 45.100 -0.816 0.000 0.906 273 G HN 0.543 nan 8.290 nan 0.000 0.592 274 E N -1.841 118.090 120.200 -0.449 0.000 2.378 274 E HA 0.512 4.862 4.350 0.000 0.000 0.283 274 E C -0.215 176.485 176.600 0.166 0.000 0.979 274 E CA 0.113 56.468 56.400 -0.076 0.000 0.795 274 E CB 1.506 31.170 29.700 -0.060 0.000 1.221 274 E HN 1.848 nan 8.360 nan 0.000 0.428 275 G N 2.910 111.864 108.800 0.256 0.000 2.297 275 G HA2 -0.064 3.896 3.960 0.000 0.000 0.209 275 G HA3 -0.064 3.896 3.960 0.000 0.000 0.209 275 G C -0.618 174.401 174.900 0.198 0.000 1.267 275 G CA 0.093 45.312 45.100 0.199 0.000 1.127 275 G HN 0.703 nan 8.290 nan 0.000 0.498 276 D N -0.522 119.948 120.400 0.117 0.000 2.479 276 D HA 0.182 4.822 4.640 0.000 0.000 0.218 276 D C 1.234 177.533 176.300 -0.002 0.000 1.177 276 D CA 0.638 54.670 54.000 0.053 0.000 0.830 276 D CB 0.207 41.035 40.800 0.046 0.000 1.014 276 D HN 0.633 nan 8.370 nan 0.000 0.503 277 E N 1.206 121.418 120.200 0.020 0.000 2.171 277 E HA -0.112 4.238 4.350 0.000 0.000 0.197 277 E C -0.682 175.844 176.600 -0.123 0.000 0.997 277 E CA 1.363 57.754 56.400 -0.015 0.000 0.810 277 E CB -0.639 29.105 29.700 0.074 0.000 0.738 277 E HN 0.417 nan 8.360 nan 0.000 0.467 278 P HA 0.034 nan 4.420 nan 0.000 0.245 278 P C -0.085 177.178 177.300 -0.061 0.000 1.203 278 P CA 0.468 63.408 63.100 -0.267 0.000 0.792 278 P CB 0.352 31.681 31.700 -0.619 0.000 0.997 279 T N 1.077 115.608 114.554 -0.039 0.000 2.932 279 T HA 0.158 4.508 4.350 0.000 0.000 0.312 279 T C 0.425 174.936 174.700 -0.314 0.000 1.071 279 T CA 0.288 62.350 62.100 -0.063 0.000 1.128 279 T CB 0.816 69.677 68.868 -0.013 0.000 0.984 279 T HN -0.244 nan 8.240 nan 0.000 0.549 280 V N 3.180 122.658 119.914 -0.726 0.000 2.716 280 V HA 0.189 4.309 4.120 0.000 0.000 0.304 280 V C 0.269 176.163 176.094 -0.333 0.000 1.053 280 V CA -0.870 61.105 62.300 -0.540 0.000 0.984 280 V CB 1.630 33.020 31.823 -0.722 0.000 1.021 280 V HN 0.829 nan 8.190 nan 0.000 0.467 281 D N 2.635 122.917 120.400 -0.198 0.000 2.455 281 D HA 0.347 4.987 4.640 0.000 0.000 0.241 281 D C 1.137 177.367 176.300 -0.117 0.000 1.138 281 D CA 1.571 55.498 54.000 -0.121 0.000 0.877 281 D CB 1.061 41.817 40.800 -0.073 0.000 1.187 281 D HN 0.935 nan 8.370 nan 0.000 0.451 282 G N 1.194 109.944 108.800 -0.084 0.000 2.284 282 G HA2 -0.058 3.902 3.960 0.000 0.000 0.247 282 G HA3 -0.058 3.902 3.960 0.000 0.000 0.247 282 G C 0.661 175.522 174.900 -0.064 0.000 1.012 282 G CA 0.248 45.312 45.100 -0.061 0.000 0.618 282 G HN 1.446 nan 8.290 nan 0.000 0.521 283 G N -1.221 107.505 108.800 -0.123 0.000 2.697 283 G HA2 0.269 4.229 3.960 0.000 0.000 0.686 283 G HA3 0.269 4.229 3.960 0.000 0.000 0.686 283 G C -0.283 174.558 174.900 -0.098 0.000 1.179 283 G CA -0.148 44.895 45.100 -0.094 0.000 0.765 283 G HN 1.215 nan 8.290 nan 0.000 0.649 284 F N 0.524 120.530 119.950 0.094 0.000 2.578 284 F HA 0.294 4.821 4.527 0.000 0.000 0.381 284 F C 1.697 177.566 175.800 0.116 0.000 1.069 284 F CA -0.010 58.052 58.000 0.103 0.000 1.231 284 F CB 0.864 39.952 39.000 0.145 0.000 1.086 284 F HN 0.371 nan 8.300 nan 0.000 0.564 285 V N 5.880 125.931 119.914 0.229 0.000 2.557 285 V HA -0.142 3.978 4.120 0.000 0.000 0.301 285 V C 0.857 177.059 176.094 0.180 0.000 1.026 285 V CA 0.077 62.470 62.300 0.154 0.000 1.137 285 V CB -0.127 31.760 31.823 0.106 0.000 0.917 285 V HN 0.969 nan 8.190 nan 0.000 0.484 286 N N 2.334 121.115 118.700 0.135 0.000 2.753 286 N HA -0.258 4.482 4.740 0.000 0.000 0.251 286 N C 0.013 175.637 175.510 0.190 0.000 1.097 286 N CA 1.861 54.985 53.050 0.124 0.000 0.786 286 N CB -0.851 37.698 38.487 0.103 0.000 1.137 286 N HN 0.918 nan 8.380 nan 0.000 0.566 287 Y N -0.833 119.519 120.300 0.087 0.000 3.224 287 Y HA 0.514 5.064 4.550 0.000 0.000 0.184 287 Y C 1.372 177.325 175.900 0.089 0.000 0.891 287 Y CA 1.708 59.859 58.100 0.085 0.000 1.736 287 Y CB 0.379 38.902 38.460 0.104 0.000 1.411 287 Y HN 0.127 nan 8.280 nan 0.000 0.402 288 G N 0.445 109.339 108.800 0.156 0.000 2.356 288 G HA2 0.152 4.112 3.960 0.000 0.000 0.266 288 G HA3 0.152 4.112 3.960 0.000 0.000 0.266 288 G C -1.698 173.348 174.900 0.243 0.000 1.312 288 G CA -0.796 44.318 45.100 0.024 0.000 0.922 288 G HN 0.166 nan 8.290 nan 0.000 0.480 289 E N -0.788 119.494 120.200 0.137 0.000 2.204 289 E HA 0.574 4.924 4.350 0.000 0.000 0.276 289 E C -0.746 175.994 176.600 0.234 0.000 0.974 289 E CA -0.786 55.721 56.400 0.180 0.000 0.815 289 E CB 2.792 32.536 29.700 0.074 0.000 1.119 289 E HN 0.312 nan 8.360 nan 0.000 0.393 290 V N 2.193 122.274 119.914 0.278 0.000 2.427 290 V HA 0.284 4.404 4.120 0.000 0.000 0.286 290 V C -0.611 175.572 176.094 0.149 0.000 1.034 290 V CA -0.317 62.127 62.300 0.240 0.000 0.893 290 V CB 1.527 33.495 31.823 0.241 0.000 0.982 290 V HN 0.738 nan 8.190 nan 0.000 0.452 291 D N 2.889 123.376 120.400 0.145 0.000 2.881 291 D HA 0.534 5.174 4.640 0.000 0.000 0.238 291 D C -0.173 176.207 176.300 0.133 0.000 1.368 291 D CA 0.699 54.774 54.000 0.125 0.000 0.871 291 D CB 0.475 41.327 40.800 0.087 0.000 1.516 291 D HN 0.872 nan 8.370 nan 0.000 0.544 292 G N 1.286 110.195 108.800 0.181 0.000 2.335 292 G HA2 0.359 4.319 3.960 0.000 0.000 0.291 292 G HA3 0.359 4.319 3.960 0.000 0.000 0.291 292 G C -3.004 172.008 174.900 0.187 0.000 1.261 292 G CA -0.780 44.411 45.100 0.151 0.000 0.871 292 G HN 0.055 nan 8.290 nan 0.000 0.491 293 P HA 0.396 nan 4.420 nan 0.000 0.266 293 P C -1.211 176.172 177.300 0.138 0.000 1.215 293 P CA 0.443 63.574 63.100 0.051 0.000 0.763 293 P CB 0.015 31.741 31.700 0.042 0.000 0.806 294 Y N 0.137 120.448 120.300 0.018 0.000 2.615 294 Y HA 0.829 5.380 4.550 0.000 0.000 0.341 294 Y C -0.952 174.926 175.900 -0.037 0.000 1.089 294 Y CA -1.145 56.961 58.100 0.010 0.000 1.049 294 Y CB 0.857 39.327 38.460 0.018 0.000 1.296 294 Y HN 0.105 nan 8.280 nan 0.000 0.470 295 T N 3.289 117.973 114.554 0.216 0.000 2.893 295 T HA 0.566 4.916 4.350 0.000 0.000 0.293 295 T C -1.104 173.698 174.700 0.170 0.000 1.027 295 T CA -0.678 61.458 62.100 0.061 0.000 0.988 295 T CB 1.268 70.040 68.868 -0.159 0.000 1.043 295 T HN 0.645 nan 8.240 nan 0.000 0.461 296 L N 2.969 124.268 121.223 0.126 0.000 2.294 296 L HA 0.579 4.919 4.340 0.000 0.000 0.283 296 L C -0.620 176.280 176.870 0.050 0.000 1.015 296 L CA -0.976 53.921 54.840 0.095 0.000 0.831 296 L CB 1.451 43.572 42.059 0.103 0.000 1.217 296 L HN 0.337 nan 8.230 nan 0.000 0.420 297 V N 3.592 123.543 119.914 0.061 0.000 2.427 297 V HA 0.218 4.338 4.120 0.000 0.000 0.286 297 V C 0.394 176.517 176.094 0.047 0.000 1.034 297 V CA -0.833 61.509 62.300 0.069 0.000 0.893 297 V CB 1.735 33.629 31.823 0.119 0.000 0.982 297 V HN 0.637 nan 8.190 nan 0.000 0.452 298 K N 3.601 124.029 120.400 0.046 0.000 2.451 298 K HA 0.432 4.752 4.320 0.000 0.000 0.280 298 K C 0.905 177.535 176.600 0.049 0.000 1.020 298 K CA 1.110 57.425 56.287 0.047 0.000 1.008 298 K CB 0.077 32.611 32.500 0.056 0.000 0.917 298 K HN 1.096 nan 8.250 nan 0.000 0.478 299 G N 2.498 111.322 108.800 0.040 0.000 2.512 299 G HA2 -0.285 3.675 3.960 0.000 0.000 0.254 299 G HA3 -0.285 3.675 3.960 0.000 0.000 0.254 299 G C -0.629 174.279 174.900 0.014 0.000 1.199 299 G CA -0.034 45.084 45.100 0.030 0.000 0.941 299 G HN 0.944 nan 8.290 nan 0.000 0.569 300 S N -1.365 114.338 115.700 0.005 0.000 2.664 300 S HA 0.820 5.290 4.470 0.000 0.000 0.304 300 S C -0.608 173.976 174.600 -0.026 0.000 1.099 300 S CA -0.177 58.015 58.200 -0.014 0.000 1.003 300 S CB 2.424 65.612 63.200 -0.019 0.000 1.092 300 S HN 1.606 nan 8.310 nan 0.000 0.525 301 V N 2.626 122.511 119.914 -0.050 0.000 2.638 301 V HA 0.512 4.632 4.120 0.000 0.000 0.306 301 V C -2.231 173.811 176.094 -0.088 0.000 1.052 301 V CA -1.880 60.374 62.300 -0.077 0.000 0.885 301 V CB 1.805 33.566 31.823 -0.104 0.000 0.999 301 V HN 0.929 nan 8.190 nan 0.000 0.424 302 P HA 0.251 nan 4.420 nan 0.000 0.269 302 P C 0.258 177.496 177.300 -0.104 0.000 1.211 302 P CA 1.095 64.138 63.100 -0.095 0.000 0.781 302 P CB 0.498 32.136 31.700 -0.104 0.000 0.877 303 G N 0.881 109.629 108.800 -0.087 0.000 2.758 303 G HA2 -0.069 3.891 3.960 0.000 0.000 0.686 303 G HA3 -0.069 3.891 3.960 0.000 0.000 0.686 303 G C -3.094 171.777 174.900 -0.048 0.000 1.389 303 G CA -0.544 44.512 45.100 -0.072 0.000 0.845 303 G HN 0.658 nan 8.290 nan 0.000 0.572 304 P HA 0.391 nan 4.420 nan 0.000 0.284 304 P C -0.655 176.646 177.300 0.002 0.000 1.287 304 P CA -0.641 62.457 63.100 -0.002 0.000 0.824 304 P CB 0.940 32.654 31.700 0.024 0.000 1.180 305 D N 0.700 121.108 120.400 0.014 0.000 2.443 305 D HA 0.000 4.640 4.640 0.000 0.000 0.239 305 D C 0.876 177.258 176.300 0.137 0.000 1.136 305 D CA 0.635 54.648 54.000 0.023 0.000 0.879 305 D CB 0.283 41.123 40.800 0.067 0.000 1.195 305 D HN 0.448 nan 8.370 nan 0.000 0.443 306 K N -0.736 119.787 120.400 0.205 0.000 3.615 306 K HA -0.207 4.113 4.320 0.000 0.000 0.264 306 K C 0.744 177.514 176.600 0.284 0.000 1.090 306 K CA 0.772 57.249 56.287 0.317 0.000 1.058 306 K CB -0.731 31.913 32.500 0.241 0.000 1.304 306 K HN 0.412 nan 8.250 nan 0.000 0.513 307 R N 1.708 122.301 120.500 0.155 0.000 2.641 307 R HA 0.248 4.588 4.340 0.000 0.000 0.269 307 R C -0.266 176.049 176.300 0.024 0.000 1.074 307 R CA -0.387 55.774 56.100 0.101 0.000 1.133 307 R CB 0.393 30.702 30.300 0.014 0.000 1.029 307 R HN 0.120 nan 8.270 nan 0.000 0.488 308 L N 4.991 126.161 121.223 -0.088 0.000 2.367 308 L HA 0.227 4.567 4.340 0.000 0.000 0.275 308 L C -0.848 175.830 176.870 -0.319 0.000 1.129 308 L CA 0.037 54.639 54.840 -0.396 0.000 0.839 308 L CB 1.222 43.062 42.059 -0.365 0.000 1.133 308 L HN 0.397 nan 8.230 nan 0.000 0.453 309 V N 3.167 122.861 119.914 -0.368 0.000 2.864 309 V HA 0.728 4.848 4.120 0.000 0.000 0.314 309 V C -0.216 175.635 176.094 -0.405 0.000 1.073 309 V CA -1.010 61.064 62.300 -0.377 0.000 0.956 309 V CB 1.807 33.382 31.823 -0.413 0.000 1.023 309 V HN 0.767 nan 8.190 nan 0.000 0.435 310 R N 1.815 122.075 120.500 -0.400 0.000 2.562 310 R HA 0.664 5.004 4.340 0.000 0.000 0.298 310 R C -1.693 174.559 176.300 -0.079 0.000 0.961 310 R CA -0.360 55.644 56.100 -0.159 0.000 0.881 310 R CB 2.211 32.461 30.300 -0.084 0.000 1.159 310 R HN 0.739 nan 8.270 nan 0.000 0.450 311 F N 1.576 121.699 119.950 0.288 0.000 2.470 311 F HA 0.577 5.104 4.527 0.000 0.000 0.329 311 F C 0.747 176.750 175.800 0.339 0.000 1.072 311 F CA -0.659 57.459 58.000 0.196 0.000 0.989 311 F CB 1.371 40.249 39.000 -0.203 0.000 1.193 311 F HN 0.182 nan 8.300 nan 0.000 0.481 312 R N 2.077 122.852 120.500 0.459 0.000 2.594 312 R HA 0.420 4.760 4.340 0.000 0.000 0.265 312 R C -3.532 173.026 176.300 0.431 0.000 1.070 312 R CA -1.959 54.316 56.100 0.292 0.000 0.909 312 R CB 2.392 32.371 30.300 -0.535 0.000 1.243 312 R HN 0.249 nan 8.270 nan 0.000 0.455 313 P HA 0.080 nan 4.420 nan 0.000 0.267 313 P C -0.595 176.811 177.300 0.177 0.000 1.209 313 P CA 0.142 63.404 63.100 0.271 0.000 0.763 313 P CB 0.877 32.596 31.700 0.032 0.000 0.816 314 A N 3.757 126.701 122.820 0.206 0.000 2.608 314 A HA -0.026 4.294 4.320 0.000 0.000 0.239 314 A C 1.461 179.092 177.584 0.078 0.000 1.018 314 A CA 0.558 52.679 52.037 0.139 0.000 0.766 314 A CB -0.480 18.619 19.000 0.165 0.000 0.928 314 A HN 0.572 nan 8.150 nan 0.000 0.512 315 V N 0.816 120.756 119.914 0.043 0.000 3.354 315 V HA 0.208 4.328 4.120 0.000 0.000 0.258 315 V C 0.845 176.947 176.094 0.015 0.000 1.159 315 V CA 1.184 63.498 62.300 0.023 0.000 1.125 315 V CB -0.858 30.965 31.823 0.000 0.000 0.774 315 V HN 0.951 nan 8.190 nan 0.000 0.464 316 R N -0.031 120.476 120.500 0.012 0.000 2.754 316 R HA 0.562 4.902 4.340 0.000 0.000 0.255 316 R C -3.311 172.975 176.300 -0.023 0.000 1.723 316 R CA -1.333 54.764 56.100 -0.005 0.000 1.596 316 R CB 0.206 30.500 30.300 -0.010 0.000 1.424 316 R HN 0.243 nan 8.270 nan 0.000 0.662 317 P HA 0.267 nan 4.420 nan 0.000 0.276 317 P C -0.284 176.948 177.300 -0.114 0.000 1.244 317 P CA -0.634 62.411 63.100 -0.092 0.000 0.801 317 P CB 0.864 32.544 31.700 -0.033 0.000 1.006 318 N N -0.244 118.338 118.700 -0.196 0.000 2.463 318 N HA 0.068 4.808 4.740 0.000 0.000 0.183 318 N C -0.246 175.187 175.510 -0.128 0.000 1.064 318 N CA 0.694 53.661 53.050 -0.138 0.000 0.879 318 N CB 0.293 38.699 38.487 -0.135 0.000 1.148 318 N HN 0.453 nan 8.380 nan 0.000 0.451 319 D N 0.658 120.933 120.400 -0.209 0.000 2.340 319 D HA 0.193 4.833 4.640 0.000 0.000 0.243 319 D C -0.145 176.170 176.300 0.024 0.000 0.988 319 D CA -0.346 53.603 54.000 -0.086 0.000 0.959 319 D CB 1.702 42.464 40.800 -0.064 0.000 1.226 319 D HN -0.144 nan 8.370 nan 0.000 0.509 320 Q N 0.501 120.351 119.800 0.084 0.000 2.306 320 Q HA 0.338 4.678 4.340 0.000 0.000 0.241 320 Q C -2.479 173.632 176.000 0.184 0.000 0.948 320 Q CA -1.214 54.653 55.803 0.107 0.000 0.886 320 Q CB 0.888 29.665 28.738 0.066 0.000 1.227 320 Q HN 0.021 nan 8.270 nan 0.000 0.457 321 P HA 0.165 nan 4.420 nan 0.000 0.271 321 P C -1.326 176.013 177.300 0.066 0.000 1.216 321 P CA 0.064 63.237 63.100 0.122 0.000 0.776 321 P CB 0.650 32.394 31.700 0.073 0.000 0.881 322 R N 2.386 122.902 120.500 0.027 0.000 2.547 322 R HA 0.314 4.654 4.340 0.000 0.000 0.280 322 R C -0.277 176.009 176.300 -0.022 0.000 1.630 322 R CA -0.401 55.707 56.100 0.013 0.000 1.470 322 R CB 0.147 30.465 30.300 0.030 0.000 1.178 322 R HN 0.426 nan 8.270 nan 0.000 0.591 323 L N 1.618 122.829 121.223 -0.020 0.000 2.503 323 L HA -0.017 4.323 4.340 0.000 0.000 0.287 323 L C 0.039 176.891 176.870 -0.029 0.000 1.252 323 L CA 0.168 54.990 54.840 -0.031 0.000 0.835 323 L CB 0.102 42.147 42.059 -0.023 0.000 1.099 323 L HN 0.621 nan 8.230 nan 0.000 0.516 324 D N 0.338 120.716 120.400 -0.035 0.000 3.061 324 D HA -0.138 4.502 4.640 0.000 0.000 0.203 324 D C -2.334 173.954 176.300 -0.020 0.000 1.245 324 D CA 0.143 54.125 54.000 -0.030 0.000 0.812 324 D CB -1.007 39.778 40.800 -0.026 0.000 0.857 324 D HN 0.325 nan 8.370 nan 0.000 0.387 325 P HA 0.060 nan 4.420 nan 0.000 0.271 325 P C -0.069 177.231 177.300 0.001 0.000 1.216 325 P CA -0.258 62.837 63.100 -0.009 0.000 0.776 325 P CB 0.687 32.379 31.700 -0.014 0.000 0.881 326 E N 2.160 122.365 120.200 0.009 0.000 2.265 326 E HA 0.144 4.494 4.350 0.000 0.000 0.272 326 E C -0.922 175.692 176.600 0.023 0.000 1.067 326 E CA -0.342 56.067 56.400 0.015 0.000 0.900 326 E CB 0.366 30.076 29.700 0.017 0.000 1.017 326 E HN 0.118 nan 8.360 nan 0.000 0.431 327 V N 7.143 127.073 119.914 0.026 0.000 2.318 327 V HA 0.179 4.299 4.120 0.000 0.000 0.271 327 V C 1.161 177.285 176.094 0.052 0.000 1.030 327 V CA -0.252 62.069 62.300 0.034 0.000 0.844 327 V CB 0.941 32.780 31.823 0.027 0.000 1.015 327 V HN 0.747 nan 8.190 nan 0.000 0.460 328 R N 2.864 123.406 120.500 0.070 0.000 2.200 328 R HA 0.122 4.462 4.340 0.000 0.000 0.208 328 R C -0.286 176.123 176.300 0.182 0.000 1.033 328 R CA 0.688 56.846 56.100 0.096 0.000 1.000 328 R CB 0.372 30.719 30.300 0.079 0.000 0.906 328 R HN 0.627 nan 8.270 nan 0.000 0.462 329 Y N -0.750 119.543 120.300 -0.011 0.000 2.474 329 Y HA 0.267 4.817 4.550 0.000 0.000 0.326 329 Y C -1.762 174.103 175.900 -0.059 0.000 1.160 329 Y CA -1.382 56.699 58.100 -0.032 0.000 1.056 329 Y CB 1.467 39.905 38.460 -0.037 0.000 1.330 329 Y HN -0.373 nan 8.280 nan 0.000 0.447 330 V N 4.907 124.373 119.914 -0.747 0.000 2.444 330 V HA 0.415 4.535 4.120 0.000 0.000 0.294 330 V C -0.095 175.316 176.094 -1.138 0.000 1.022 330 V CA -0.800 61.078 62.300 -0.703 0.000 0.850 330 V CB 1.595 33.228 31.823 -0.316 0.000 0.992 330 V HN 0.809 nan 8.190 nan 0.000 0.426 331 S N 3.825 118.907 115.700 -1.031 0.000 2.528 331 S HA 0.261 4.731 4.470 0.000 0.000 0.277 331 S C 0.829 175.215 174.600 -0.356 0.000 1.297 331 S CA -0.388 57.361 58.200 -0.752 0.000 1.052 331 S CB 0.197 62.954 63.200 -0.738 0.000 0.917 331 S HN 0.776 nan 8.310 nan 0.000 0.492 332 N N 2.734 121.314 118.700 -0.200 0.000 2.177 332 N HA 0.052 4.792 4.740 0.000 0.000 0.218 332 N C -0.118 175.331 175.510 -0.102 0.000 1.182 332 N CA -0.149 52.812 53.050 -0.147 0.000 0.882 332 N CB 0.442 38.865 38.487 -0.106 0.000 1.052 332 N HN 0.760 nan 8.380 nan 0.000 0.519 333 E N 1.708 121.879 120.200 -0.048 0.000 2.452 333 E HA -0.027 4.323 4.350 0.000 0.000 0.261 333 E C -0.007 176.566 176.600 -0.045 0.000 0.987 333 E CA 0.093 56.487 56.400 -0.009 0.000 0.926 333 E CB 0.659 30.392 29.700 0.055 0.000 0.934 333 E HN -0.016 nan 8.360 nan 0.000 0.452 334 S N 3.356 119.029 115.700 -0.045 0.000 2.558 334 S HA -0.057 4.413 4.470 0.000 0.000 0.291 334 S C 0.620 175.197 174.600 -0.038 0.000 1.306 334 S CA -0.245 57.917 58.200 -0.062 0.000 1.056 334 S CB 0.283 63.460 63.200 -0.040 0.000 0.836 334 S HN 0.573 nan 8.310 nan 0.000 0.504 335 N N 2.931 121.599 118.700 -0.053 0.000 2.383 335 N HA 0.111 4.851 4.740 0.000 0.000 0.192 335 N C -0.480 175.033 175.510 0.006 0.000 1.141 335 N CA 0.311 53.357 53.050 -0.007 0.000 0.851 335 N CB 0.240 38.735 38.487 0.014 0.000 0.976 335 N HN 0.642 nan 8.380 nan 0.000 0.465 336 Q N -0.071 119.727 119.800 -0.005 0.000 2.348 336 Q HA 0.602 4.942 4.340 0.000 0.000 0.265 336 Q C 0.184 176.186 176.000 0.002 0.000 0.998 336 Q CA -0.653 55.152 55.803 0.002 0.000 0.831 336 Q CB 1.869 30.606 28.738 -0.002 0.000 1.251 336 Q HN 0.215 nan 8.270 nan 0.000 0.456 337 G N 0.000 108.804 108.800 0.006 0.000 5.446 337 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 337 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 337 G CA 0.000 45.104 45.100 0.006 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925