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 3kmh_1_B DATA FIRST_RESID 2 DATA SEQUENCE KRSAINDILG HTRQFFSQHD VHLPPFASFS PAQWQQLDTA AWEEVFDLKL DATA SEQUENCE GWDVTAFGRN NFAAHGLTLF TLRNGSAKGX PYVKCYAEKI XHVRDAQVTP DATA SEQUENCE XHFHWRKRED IINRGGGNLI VELWNADSNE QTADSDITVV IDGCRQKHTA DATA SEQUENCE GSQLRLSPGE SICLPPGLYH SFWAEAGFGD VLVGEVSSVN DDDHDNHFLQ DATA SEQUENCE PLDRYNLIDE DEPAQLVLCN EY 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.550 176.600 -0.083 0.000 0.988 2 K CA 0.000 56.247 56.287 -0.067 0.000 0.838 2 K CB 0.000 32.466 32.500 -0.057 0.000 1.064 3 R N 1.347 121.804 120.500 -0.072 0.000 2.120 3 R HA -0.110 4.230 4.340 -0.001 0.000 0.234 3 R C 1.707 177.960 176.300 -0.079 0.000 1.123 3 R CA 2.640 58.695 56.100 -0.076 0.000 0.975 3 R CB -0.402 29.862 30.300 -0.059 0.000 0.866 3 R HN 0.710 nan 8.270 nan 0.000 0.446 4 S N -0.416 115.245 115.700 -0.066 0.000 2.370 4 S HA -0.138 4.331 4.470 -0.001 0.000 0.226 4 S C 2.183 176.737 174.600 -0.077 0.000 1.033 4 S CA 1.063 59.226 58.200 -0.061 0.000 1.011 4 S CB -0.653 62.520 63.200 -0.045 0.000 0.852 4 S HN 0.403 nan 8.310 nan 0.000 0.457 5 A N 1.853 124.615 122.820 -0.096 0.000 1.898 5 A HA 0.142 4.461 4.320 -0.001 0.000 0.216 5 A C 2.236 179.705 177.584 -0.193 0.000 1.181 5 A CA 1.322 53.278 52.037 -0.134 0.000 0.620 5 A CB -0.795 18.114 19.000 -0.151 0.000 0.819 5 A HN 0.563 nan 8.150 nan 0.000 0.442 6 I N 0.174 120.629 120.570 -0.191 0.000 2.179 6 I HA -0.272 3.898 4.170 -0.001 0.000 0.242 6 I C 2.152 178.157 176.117 -0.187 0.000 1.088 6 I CA 1.179 62.351 61.300 -0.213 0.000 1.357 6 I CB -0.478 37.420 38.000 -0.170 0.000 1.051 6 I HN 0.283 nan 8.210 nan 0.000 0.409 7 N N 0.737 119.353 118.700 -0.140 0.000 2.094 7 N HA -0.250 4.490 4.740 -0.001 0.000 0.191 7 N C 1.559 176.996 175.510 -0.122 0.000 1.023 7 N CA 1.818 54.792 53.050 -0.126 0.000 0.857 7 N CB -0.530 37.906 38.487 -0.086 0.000 1.013 7 N HN 0.386 nan 8.380 nan 0.000 0.426 8 D N 0.342 120.691 120.400 -0.086 0.000 2.117 8 D HA 0.021 4.661 4.640 -0.001 0.000 0.198 8 D C 2.071 178.404 176.300 0.056 0.000 0.982 8 D CA 0.588 54.583 54.000 -0.008 0.000 0.828 8 D CB -0.068 40.751 40.800 0.033 0.000 0.967 8 D HN 0.192 nan 8.370 nan 0.000 0.464 9 I N 0.035 120.566 120.570 -0.066 0.000 2.179 9 I HA -0.237 3.932 4.170 -0.001 0.000 0.242 9 I C 2.330 178.396 176.117 -0.084 0.000 1.088 9 I CA 0.733 61.982 61.300 -0.085 0.000 1.357 9 I CB -0.153 37.650 38.000 -0.329 0.000 1.051 9 I HN 0.117 nan 8.210 nan 0.000 0.409 10 L N 0.101 121.192 121.223 -0.219 0.000 2.093 10 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 10 L C 2.687 179.366 176.870 -0.318 0.000 1.085 10 L CA 1.439 56.035 54.840 -0.406 0.000 0.755 10 L CB -1.223 40.459 42.059 -0.630 0.000 0.904 10 L HN 0.332 nan 8.230 nan 0.000 0.435 11 G N -0.998 107.673 108.800 -0.215 0.000 2.446 11 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.217 11 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.217 11 G C 1.408 176.209 174.900 -0.166 0.000 1.168 11 G CA 0.618 45.601 45.100 -0.195 0.000 0.771 11 G HN 0.371 nan 8.290 nan 0.000 0.551 12 H N 0.144 119.185 119.070 -0.049 0.000 2.353 12 H HA -0.041 4.515 4.556 -0.001 0.000 0.300 12 H C 2.925 178.286 175.328 0.054 0.000 1.090 12 H CA 1.695 57.758 56.048 0.024 0.000 1.327 12 H CB -0.398 29.393 29.762 0.049 0.000 1.383 12 H HN 0.268 nan 8.280 nan 0.000 0.508 13 T N 0.784 115.410 114.554 0.121 0.000 2.821 13 T HA -0.079 4.271 4.350 -0.001 0.000 0.267 13 T C 2.153 176.690 174.700 -0.273 0.000 1.046 13 T CA 0.805 62.902 62.100 -0.006 0.000 1.139 13 T CB 0.051 68.920 68.868 0.001 0.000 0.871 13 T HN 0.352 nan 8.240 nan 0.000 0.454 14 R N 0.872 121.286 120.500 -0.143 0.000 2.096 14 R HA -0.074 4.265 4.340 -0.001 0.000 0.235 14 R C 2.698 179.026 176.300 0.047 0.000 1.127 14 R CA 1.307 57.412 56.100 0.007 0.000 0.968 14 R CB -0.199 30.121 30.300 0.033 0.000 0.861 14 R HN 0.524 nan 8.270 nan 0.000 0.440 15 Q N -0.463 119.357 119.800 0.033 0.000 2.079 15 Q HA -0.157 4.182 4.340 -0.001 0.000 0.200 15 Q C 1.839 177.910 176.000 0.118 0.000 0.974 15 Q CA 1.347 57.189 55.803 0.065 0.000 0.840 15 Q CB -0.177 28.595 28.738 0.056 0.000 0.898 15 Q HN 0.253 nan 8.270 nan 0.000 0.430 16 F N 0.661 120.589 119.950 -0.037 0.000 2.095 16 F HA -0.243 4.284 4.527 -0.001 0.000 0.298 16 F C 1.658 177.548 175.800 0.150 0.000 1.104 16 F CA 1.189 59.164 58.000 -0.042 0.000 1.232 16 F CB -0.158 38.582 39.000 -0.433 0.000 0.987 16 F HN -0.025 nan 8.300 nan 0.000 0.475 17 F N 0.154 120.082 119.950 -0.037 0.000 2.095 17 F HA -0.199 4.328 4.527 -0.001 0.000 0.298 17 F C 3.086 178.785 175.800 -0.168 0.000 1.104 17 F CA 1.411 59.335 58.000 -0.125 0.000 1.232 17 F CB -1.796 37.200 39.000 -0.007 0.000 0.987 17 F HN 0.073 nan 8.300 nan 0.000 0.475 18 S N -0.578 115.166 115.700 0.073 0.000 2.382 18 S HA -0.258 4.211 4.470 -0.001 0.000 0.228 18 S C 2.105 176.654 174.600 -0.085 0.000 1.027 18 S CA 1.466 59.631 58.200 -0.058 0.000 0.991 18 S CB -0.445 62.739 63.200 -0.027 0.000 0.823 18 S HN 0.575 nan 8.310 nan 0.000 0.469 19 Q N -0.720 119.037 119.800 -0.072 0.000 2.226 19 Q HA -0.165 4.175 4.340 -0.001 0.000 0.204 19 Q C 0.704 176.535 176.000 -0.282 0.000 0.975 19 Q CA 1.622 57.339 55.803 -0.143 0.000 0.866 19 Q CB -0.132 28.539 28.738 -0.113 0.000 0.915 19 Q HN 0.719 nan 8.270 nan 0.000 0.440 20 H N -0.059 118.856 119.070 -0.258 0.000 2.505 20 H HA 0.114 4.669 4.556 -0.001 0.000 0.289 20 H C -0.583 174.643 175.328 -0.171 0.000 1.052 20 H CA 0.423 56.328 56.048 -0.239 0.000 1.156 20 H CB 0.514 30.068 29.762 -0.348 0.000 1.507 20 H HN 0.286 nan 8.280 nan 0.000 0.548 21 D N 0.133 120.474 120.400 -0.099 0.000 2.837 21 D HA -0.172 4.467 4.640 -0.001 0.000 0.230 21 D C -0.788 175.418 176.300 -0.156 0.000 1.152 21 D CA 0.317 54.253 54.000 -0.106 0.000 0.736 21 D CB -1.215 39.586 40.800 0.001 0.000 1.084 21 D HN 0.127 nan 8.370 nan 0.000 0.429 22 V N 1.229 121.001 119.914 -0.237 0.000 2.465 22 V HA 0.354 4.474 4.120 -0.001 0.000 0.279 22 V C 0.407 176.251 176.094 -0.416 0.000 1.045 22 V CA -0.217 61.928 62.300 -0.258 0.000 0.938 22 V CB 1.501 33.124 31.823 -0.333 0.000 0.986 22 V HN 0.193 nan 8.190 nan 0.000 0.467 23 H N 4.250 123.237 119.070 -0.139 0.000 2.489 23 H HA 0.641 5.197 4.556 -0.001 0.000 0.343 23 H C -0.466 174.736 175.328 -0.210 0.000 1.086 23 H CA -0.469 55.501 56.048 -0.129 0.000 1.198 23 H CB 1.378 31.085 29.762 -0.091 0.000 1.490 23 H HN 0.483 nan 8.280 nan 0.000 0.504 24 L N 4.253 125.373 121.223 -0.172 0.000 2.352 24 L HA 0.473 4.813 4.340 -0.001 0.000 0.269 24 L C -1.733 174.953 176.870 -0.307 0.000 1.034 24 L CA -2.086 52.515 54.840 -0.398 0.000 0.806 24 L CB 1.153 42.812 42.059 -0.666 0.000 1.244 24 L HN 0.516 nan 8.230 nan 0.000 0.447 25 P HA 0.151 nan 4.420 nan 0.000 0.270 25 P C -2.349 174.770 177.300 -0.302 0.000 1.223 25 P CA -1.210 61.745 63.100 -0.241 0.000 0.785 25 P CB 0.044 31.641 31.700 -0.171 0.000 0.923 26 P HA -0.172 nan 4.420 nan 0.000 0.216 26 P C 1.407 178.369 177.300 -0.563 0.000 1.150 26 P CA 1.328 64.343 63.100 -0.142 0.000 0.843 26 P CB -0.530 31.222 31.700 0.086 0.000 0.787 27 F N -0.781 118.711 119.950 -0.764 0.000 2.408 27 F HA 0.085 4.612 4.527 -0.001 0.000 0.300 27 F C 1.850 177.328 175.800 -0.537 0.000 1.090 27 F CA 0.610 57.702 58.000 -1.513 0.000 1.427 27 F CB -1.471 37.063 39.000 -0.777 0.000 1.070 27 F HN -0.165 nan 8.300 nan 0.000 0.549 28 A N 0.603 123.067 122.820 -0.593 0.000 2.070 28 A HA -0.097 4.223 4.320 -0.001 0.000 0.220 28 A C 2.200 179.965 177.584 0.302 0.000 1.159 28 A CA 1.520 53.480 52.037 -0.129 0.000 0.656 28 A CB -1.054 17.553 19.000 -0.655 0.000 0.800 28 A HN 0.548 nan 8.150 nan 0.000 0.453 29 S N -1.748 113.993 115.700 0.069 0.000 2.578 29 S HA 0.382 4.851 4.470 -0.001 0.000 0.231 29 S C -0.137 174.638 174.600 0.291 0.000 0.994 29 S CA -0.660 57.661 58.200 0.201 0.000 0.956 29 S CB -0.260 63.018 63.200 0.129 0.000 0.870 29 S HN 0.094 nan 8.310 nan 0.000 0.494 30 F N 4.656 124.653 119.950 0.079 0.000 2.578 30 F HA 0.370 4.896 4.527 -0.001 0.000 0.376 30 F C 1.424 177.285 175.800 0.101 0.000 1.085 30 F CA -1.454 56.463 58.000 -0.138 0.000 1.260 30 F CB -0.102 38.384 39.000 -0.857 0.000 1.095 30 F HN 0.258 nan 8.300 nan 0.000 0.573 31 S N 4.138 119.985 115.700 0.246 0.000 2.614 31 S HA 0.286 4.755 4.470 -0.001 0.000 0.265 31 S C -1.878 172.941 174.600 0.364 0.000 1.303 31 S CA -1.133 57.218 58.200 0.252 0.000 1.000 31 S CB 1.223 64.501 63.200 0.129 0.000 0.935 31 S HN 0.319 nan 8.310 nan 0.000 0.551 32 P HA -0.123 nan 4.420 nan 0.000 0.216 32 P C 1.590 179.031 177.300 0.235 0.000 1.150 32 P CA 2.048 65.354 63.100 0.343 0.000 0.843 32 P CB -0.285 31.522 31.700 0.178 0.000 0.787 33 A N -0.527 122.370 122.820 0.129 0.000 1.940 33 A HA -0.277 4.042 4.320 -0.001 0.000 0.219 33 A C 2.236 179.822 177.584 0.003 0.000 1.176 33 A CA 1.734 53.805 52.037 0.056 0.000 0.631 33 A CB -1.280 17.736 19.000 0.027 0.000 0.814 33 A HN 0.224 nan 8.150 nan 0.000 0.446 34 Q N -1.862 117.904 119.800 -0.057 0.000 2.123 34 Q HA -0.183 4.157 4.340 -0.001 0.000 0.199 34 Q C 1.912 177.704 176.000 -0.347 0.000 0.966 34 Q CA 1.384 57.013 55.803 -0.290 0.000 0.845 34 Q CB -0.219 28.229 28.738 -0.484 0.000 0.907 34 Q HN 0.877 nan 8.270 nan 0.000 0.439 35 W N 1.364 122.598 121.300 -0.110 0.000 2.338 35 W HA -0.205 4.455 4.660 -0.001 0.000 0.304 35 W C 2.160 178.642 176.519 -0.062 0.000 1.212 35 W CA 0.962 58.283 57.345 -0.040 0.000 1.264 35 W CB -0.015 29.526 29.460 0.135 0.000 1.142 35 W HN 0.214 nan 8.180 nan 0.000 0.512 36 Q N -0.454 119.453 119.800 0.178 0.000 2.291 36 Q HA -0.189 4.150 4.340 -0.001 0.000 0.206 36 Q C 1.861 177.879 176.000 0.031 0.000 0.976 36 Q CA 0.889 56.745 55.803 0.087 0.000 0.875 36 Q CB -0.123 28.652 28.738 0.062 0.000 0.927 36 Q HN 0.272 nan 8.270 nan 0.000 0.450 37 Q N -0.470 119.314 119.800 -0.026 0.000 2.282 37 Q HA 0.176 4.516 4.340 -0.001 0.000 0.206 37 Q C 0.146 176.111 176.000 -0.059 0.000 0.878 37 Q CA 0.127 55.900 55.803 -0.050 0.000 0.944 37 Q CB 0.657 29.344 28.738 -0.085 0.000 1.100 37 Q HN 0.367 nan 8.270 nan 0.000 0.509 38 L N 1.436 122.610 121.223 -0.081 0.000 2.452 38 L HA 0.102 4.442 4.340 -0.001 0.000 0.267 38 L C 0.617 177.555 176.870 0.114 0.000 1.188 38 L CA -0.473 54.324 54.840 -0.072 0.000 0.821 38 L CB 0.270 42.129 42.059 -0.334 0.000 1.102 38 L HN -0.065 nan 8.230 nan 0.000 0.470 39 D N 0.741 121.283 120.400 0.236 0.000 2.348 39 D HA -0.016 4.623 4.640 -0.001 0.000 0.259 39 D C 1.308 177.843 176.300 0.391 0.000 1.296 39 D CA -0.107 54.054 54.000 0.268 0.000 0.931 39 D CB 1.021 41.964 40.800 0.237 0.000 1.067 39 D HN 0.631 nan 8.370 nan 0.000 0.503 40 T N 1.201 115.944 114.554 0.315 0.000 2.929 40 T HA -0.134 4.215 4.350 -0.001 0.000 0.271 40 T C 1.777 176.690 174.700 0.354 0.000 1.085 40 T CA 0.892 63.240 62.100 0.414 0.000 1.125 40 T CB -0.114 68.922 68.868 0.280 0.000 0.874 40 T HN 0.302 nan 8.240 nan 0.000 0.494 41 A N 1.280 124.239 122.820 0.233 0.000 2.014 41 A HA 0.533 4.852 4.320 -0.001 0.000 0.218 41 A C 2.631 180.281 177.584 0.109 0.000 1.163 41 A CA 1.254 53.383 52.037 0.153 0.000 0.652 41 A CB -0.956 18.106 19.000 0.103 0.000 0.808 41 A HN 0.730 nan 8.150 nan 0.000 0.449 42 A N -2.422 120.466 122.820 0.113 0.000 2.132 42 A HA 0.146 4.466 4.320 -0.001 0.000 0.213 42 A C 1.348 178.775 177.584 -0.261 0.000 1.154 42 A CA 0.417 52.406 52.037 -0.080 0.000 0.753 42 A CB -0.477 18.447 19.000 -0.126 0.000 0.826 42 A HN 0.674 nan 8.150 nan 0.000 0.469 43 W N 0.215 121.466 121.300 -0.082 0.000 3.123 43 W HA 0.322 4.981 4.660 -0.001 0.000 0.383 43 W C 1.335 177.505 176.519 -0.581 0.000 1.102 43 W CA -0.340 56.801 57.345 -0.339 0.000 1.865 43 W CB 0.268 29.507 29.460 -0.368 0.000 1.111 43 W HN 0.378 nan 8.180 nan 0.000 0.621 44 E N 0.850 121.026 120.200 -0.039 0.000 2.118 44 E HA -0.288 4.062 4.350 -0.001 0.000 0.195 44 E C 1.732 178.290 176.600 -0.071 0.000 0.992 44 E CA 1.611 58.058 56.400 0.077 0.000 0.804 44 E CB 0.052 29.875 29.700 0.205 0.000 0.741 44 E HN 0.441 nan 8.360 nan 0.000 0.458 45 E N 0.431 120.524 120.200 -0.179 0.000 2.085 45 E HA -0.193 4.157 4.350 -0.001 0.000 0.194 45 E C 2.075 178.394 176.600 -0.469 0.000 0.994 45 E CA 1.249 57.368 56.400 -0.470 0.000 0.801 45 E CB 0.139 29.597 29.700 -0.403 0.000 0.743 45 E HN 0.037 nan 8.360 nan 0.000 0.453 46 V N 0.615 120.225 119.914 -0.507 0.000 2.287 46 V HA -0.271 3.849 4.120 -0.001 0.000 0.248 46 V C 2.082 177.881 176.094 -0.493 0.000 1.053 46 V CA 1.922 63.879 62.300 -0.573 0.000 1.027 46 V CB -0.665 30.708 31.823 -0.751 0.000 0.646 46 V HN 0.289 nan 8.190 nan 0.000 0.447 47 F N 0.474 120.197 119.950 -0.378 0.000 2.113 47 F HA -0.084 4.442 4.527 -0.001 0.000 0.297 47 F C 2.327 178.089 175.800 -0.065 0.000 1.103 47 F CA 1.121 58.939 58.000 -0.303 0.000 1.248 47 F CB -1.199 37.680 39.000 -0.202 0.000 0.999 47 F HN 0.198 nan 8.300 nan 0.000 0.475 48 D N 0.124 120.577 120.400 0.087 0.000 2.144 48 D HA -0.064 4.576 4.640 -0.001 0.000 0.200 48 D C 2.110 178.415 176.300 0.009 0.000 0.978 48 D CA 1.121 55.170 54.000 0.082 0.000 0.833 48 D CB -0.223 40.663 40.800 0.144 0.000 0.961 48 D HN 0.247 nan 8.370 nan 0.000 0.470 49 L N -0.185 120.967 121.223 -0.119 0.000 2.640 49 L HA 0.185 4.525 4.340 -0.001 0.000 0.230 49 L C 0.147 177.017 176.870 -0.001 0.000 1.123 49 L CA -0.083 54.697 54.840 -0.100 0.000 0.900 49 L CB 0.026 41.937 42.059 -0.247 0.000 1.146 49 L HN -0.114 nan 8.230 nan 0.000 0.484 50 K N 1.293 121.738 120.400 0.074 0.000 3.150 50 K HA -0.163 4.156 4.320 -0.001 0.000 0.267 50 K C -0.192 176.479 176.600 0.119 0.000 1.028 50 K CA 0.306 56.695 56.287 0.170 0.000 0.753 50 K CB -1.804 30.772 32.500 0.126 0.000 1.288 50 K HN 0.334 nan 8.250 nan 0.000 0.473 51 L N 0.363 121.630 121.223 0.072 0.000 2.467 51 L HA 0.305 4.644 4.340 -0.001 0.000 0.270 51 L C 1.462 178.378 176.870 0.076 0.000 1.205 51 L CA 1.002 55.862 54.840 0.033 0.000 0.828 51 L CB 0.447 42.515 42.059 0.015 0.000 1.101 51 L HN 0.653 nan 8.230 nan 0.000 0.479 52 G N 0.970 109.547 108.800 -0.372 0.000 2.428 52 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.202 52 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.202 52 G C -1.333 173.104 174.900 -0.771 0.000 1.247 52 G CA -0.776 43.803 45.100 -0.868 0.000 1.020 52 G HN 0.582 nan 8.290 nan 0.000 0.529 53 W N 0.989 122.209 121.300 -0.134 0.000 2.190 53 W HA 0.548 5.208 4.660 -0.001 0.000 0.330 53 W C 0.124 176.669 176.519 0.043 0.000 1.299 53 W CA 0.675 58.077 57.345 0.096 0.000 1.215 53 W CB 0.956 30.544 29.460 0.212 0.000 1.147 53 W HN 0.562 nan 8.180 nan 0.000 0.563 54 D N 1.842 122.495 120.400 0.423 0.000 2.936 54 D HA 0.427 5.067 4.640 -0.001 0.000 0.238 54 D C -1.778 174.690 176.300 0.280 0.000 1.248 54 D CA -0.420 53.754 54.000 0.289 0.000 0.903 54 D CB 1.817 42.776 40.800 0.266 0.000 1.544 54 D HN 0.061 nan 8.370 nan 0.000 0.543 55 V N 2.686 122.707 119.914 0.177 0.000 2.531 55 V HA 0.695 4.814 4.120 -0.001 0.000 0.301 55 V C -0.019 176.109 176.094 0.057 0.000 1.034 55 V CA -0.548 61.821 62.300 0.115 0.000 0.865 55 V CB 1.888 33.697 31.823 -0.023 0.000 0.995 55 V HN 0.644 nan 8.190 nan 0.000 0.424 56 T N 2.889 117.466 114.554 0.039 0.000 2.916 56 T HA 0.683 5.032 4.350 -0.001 0.000 0.305 56 T C 0.106 174.755 174.700 -0.084 0.000 1.119 56 T CA 0.407 62.410 62.100 -0.162 0.000 1.008 56 T CB 1.903 70.452 68.868 -0.531 0.000 1.129 56 T HN 0.872 nan 8.240 nan 0.000 0.480 57 A N 2.888 125.678 122.820 -0.051 0.000 2.535 57 A HA 0.565 4.885 4.320 -0.001 0.000 0.273 57 A C 0.329 177.970 177.584 0.095 0.000 1.267 57 A CA -0.419 51.692 52.037 0.124 0.000 0.940 57 A CB -0.806 18.311 19.000 0.197 0.000 1.101 57 A HN 1.039 nan 8.150 nan 0.000 0.521 58 F N -1.270 118.644 119.950 -0.060 0.000 3.067 58 F HA -0.252 4.274 4.527 -0.001 0.000 0.279 58 F C 1.564 177.228 175.800 -0.227 0.000 0.945 58 F CA 1.208 59.073 58.000 -0.224 0.000 0.948 58 F CB -1.805 37.014 39.000 -0.301 0.000 0.898 58 F HN 0.850 nan 8.300 nan 0.000 0.746 59 G N -1.949 106.816 108.800 -0.059 0.000 2.212 59 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.266 59 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.266 59 G C 0.532 175.408 174.900 -0.039 0.000 0.978 59 G CA 0.819 45.883 45.100 -0.060 0.000 0.632 59 G HN 1.213 nan 8.290 nan 0.000 0.537 60 R N 0.045 120.537 120.500 -0.013 0.000 2.730 60 R HA 0.785 5.125 4.340 -0.001 0.000 0.228 60 R C 1.010 177.325 176.300 0.024 0.000 1.312 60 R CA 0.502 56.596 56.100 -0.009 0.000 1.093 60 R CB -0.297 29.985 30.300 -0.031 0.000 1.583 60 R HN 0.955 nan 8.270 nan 0.000 0.535 61 N N -1.293 117.423 118.700 0.026 0.000 2.203 61 N HA 0.065 4.804 4.740 -0.001 0.000 0.207 61 N C -0.268 175.278 175.510 0.059 0.000 1.130 61 N CA -0.197 52.872 53.050 0.032 0.000 0.861 61 N CB 0.722 39.215 38.487 0.010 0.000 1.005 61 N HN 0.484 nan 8.380 nan 0.000 0.507 62 N N 0.327 119.082 118.700 0.092 0.000 2.727 62 N HA 0.115 4.854 4.740 -0.001 0.000 0.252 62 N C -0.590 175.004 175.510 0.140 0.000 1.283 62 N CA -0.773 52.339 53.050 0.102 0.000 0.782 62 N CB -0.092 38.440 38.487 0.074 0.000 1.199 62 N HN 0.100 nan 8.380 nan 0.000 0.520 63 F N 3.087 123.047 119.950 0.017 0.000 2.120 63 F HA -0.180 4.347 4.527 -0.001 0.000 0.300 63 F C 1.914 177.714 175.800 0.000 0.000 1.095 63 F CA 2.206 60.215 58.000 0.015 0.000 1.249 63 F CB -0.023 38.965 39.000 -0.020 0.000 0.995 63 F HN 0.468 nan 8.300 nan 0.000 0.480 64 A N 0.008 122.809 122.820 -0.031 0.000 1.933 64 A HA -0.025 4.294 4.320 -0.001 0.000 0.218 64 A C 2.352 179.802 177.584 -0.223 0.000 1.175 64 A CA 1.868 53.812 52.037 -0.155 0.000 0.628 64 A CB -1.427 17.551 19.000 -0.036 0.000 0.814 64 A HN 0.533 nan 8.150 nan 0.000 0.444 65 A N -1.589 121.125 122.820 -0.177 0.000 1.911 65 A HA 0.234 4.554 4.320 -0.001 0.000 0.212 65 A C 0.639 177.896 177.584 -0.545 0.000 1.189 65 A CA 0.770 52.624 52.037 -0.304 0.000 0.639 65 A CB -0.162 18.721 19.000 -0.196 0.000 0.839 65 A HN 0.591 nan 8.150 nan 0.000 0.449 66 H N -1.940 117.067 119.070 -0.104 0.000 3.013 66 H HA 0.575 5.130 4.556 -0.001 0.000 0.326 66 H C 0.083 175.447 175.328 0.059 0.000 0.973 66 H CA 0.328 56.347 56.048 -0.047 0.000 1.369 66 H CB 1.504 31.242 29.762 -0.040 0.000 1.598 66 H HN 0.581 nan 8.280 nan 0.000 0.518 67 G N 1.200 110.093 108.800 0.154 0.000 2.356 67 G HA2 0.456 4.416 3.960 -0.001 0.000 0.294 67 G HA3 0.456 4.416 3.960 -0.001 0.000 0.294 67 G C -2.460 172.476 174.900 0.059 0.000 1.423 67 G CA -0.635 44.476 45.100 0.018 0.000 0.806 67 G HN 0.464 nan 8.290 nan 0.000 0.527 68 L N -0.580 120.689 121.223 0.076 0.000 2.612 68 L HA 0.820 5.160 4.340 -0.001 0.000 0.256 68 L C -0.725 176.326 176.870 0.301 0.000 0.949 68 L CA -0.246 54.718 54.840 0.207 0.000 0.867 68 L CB 2.276 44.546 42.059 0.351 0.000 1.417 68 L HN 0.775 nan 8.230 nan 0.000 0.414 69 T N 4.394 119.149 114.554 0.335 0.000 2.848 69 T HA 0.863 5.212 4.350 -0.001 0.000 0.285 69 T C -1.137 173.847 174.700 0.474 0.000 0.995 69 T CA -0.348 61.989 62.100 0.394 0.000 0.970 69 T CB 1.297 70.384 68.868 0.365 0.000 0.976 69 T HN 0.380 nan 8.240 nan 0.000 0.441 70 L N 2.320 123.846 121.223 0.505 0.000 2.393 70 L HA 0.707 5.047 4.340 -0.001 0.000 0.260 70 L C -1.173 176.012 176.870 0.525 0.000 1.002 70 L CA -0.820 54.315 54.840 0.492 0.000 0.818 70 L CB 1.815 44.082 42.059 0.346 0.000 1.369 70 L HN 0.637 nan 8.230 nan 0.000 0.412 71 F N 0.187 120.277 119.950 0.233 0.000 2.507 71 F HA 0.578 5.104 4.527 -0.001 0.000 0.328 71 F C -0.132 175.667 175.800 -0.001 0.000 1.136 71 F CA -0.212 57.756 58.000 -0.054 0.000 0.930 71 F CB 1.751 40.515 39.000 -0.394 0.000 1.166 71 F HN 0.430 nan 8.300 nan 0.000 0.436 72 T N 7.708 122.098 114.554 -0.273 0.000 2.723 72 T HA 0.254 4.604 4.350 -0.001 0.000 0.297 72 T C 1.383 176.053 174.700 -0.051 0.000 0.925 72 T CA -0.183 61.869 62.100 -0.080 0.000 1.030 72 T CB 0.650 69.492 68.868 -0.043 0.000 0.905 72 T HN 0.595 nan 8.240 nan 0.000 0.502 73 L N 2.766 124.075 121.223 0.143 0.000 2.209 73 L HA 0.246 4.586 4.340 -0.001 0.000 0.207 73 L C 1.414 178.398 176.870 0.190 0.000 1.094 73 L CA 0.641 55.626 54.840 0.242 0.000 0.790 73 L CB 0.009 42.180 42.059 0.187 0.000 0.932 73 L HN 0.581 nan 8.230 nan 0.000 0.447 74 R N -1.305 119.266 120.500 0.119 0.000 2.690 74 R HA 0.505 4.845 4.340 -0.001 0.000 0.269 74 R C -1.610 174.707 176.300 0.028 0.000 1.037 74 R CA -0.778 55.368 56.100 0.076 0.000 0.877 74 R CB 1.431 31.804 30.300 0.121 0.000 1.255 74 R HN -0.167 nan 8.270 nan 0.000 0.467 75 N N -0.907 117.761 118.700 -0.053 0.000 3.227 75 N HA 0.549 5.288 4.740 -0.001 0.000 0.241 75 N C -1.635 173.788 175.510 -0.143 0.000 1.480 75 N CA 0.196 53.201 53.050 -0.075 0.000 0.886 75 N CB 2.116 40.576 38.487 -0.045 0.000 1.406 75 N HN 0.892 nan 8.380 nan 0.000 0.514 76 G N -0.876 107.861 108.800 -0.104 0.000 3.042 76 G HA2 0.542 4.502 3.960 -0.001 0.000 0.278 76 G HA3 0.542 4.502 3.960 -0.001 0.000 0.278 76 G C -1.145 173.765 174.900 0.017 0.000 1.371 76 G CA -0.347 44.717 45.100 -0.060 0.000 1.009 76 G HN 0.395 nan 8.290 nan 0.000 0.523 77 S N -0.321 115.441 115.700 0.103 0.000 2.548 77 S HA 0.403 4.873 4.470 -0.001 0.000 0.277 77 S C 1.590 176.245 174.600 0.092 0.000 1.315 77 S CA 0.091 58.373 58.200 0.136 0.000 1.050 77 S CB 1.444 64.760 63.200 0.194 0.000 0.918 77 S HN 0.957 nan 8.310 nan 0.000 0.497 78 A N 4.036 126.915 122.820 0.099 0.000 1.917 78 A HA -0.168 4.151 4.320 -0.001 0.000 0.219 78 A C 1.887 179.517 177.584 0.077 0.000 1.182 78 A CA 1.600 53.695 52.037 0.096 0.000 0.633 78 A CB -0.358 18.716 19.000 0.123 0.000 0.819 78 A HN 0.790 nan 8.150 nan 0.000 0.448 79 K N -1.684 118.757 120.400 0.070 0.000 2.305 79 K HA 0.333 4.652 4.320 -0.001 0.000 0.199 79 K C 0.934 177.558 176.600 0.041 0.000 1.047 79 K CA 0.510 56.826 56.287 0.048 0.000 0.976 79 K CB -0.017 32.506 32.500 0.039 0.000 0.765 79 K HN 0.748 nan 8.250 nan 0.000 0.474 83 Y N 2.054 122.340 120.300 -0.024 0.000 2.595 83 Y HA 0.335 4.884 4.550 -0.001 0.000 0.336 83 Y C 1.968 177.836 175.900 -0.055 0.000 0.996 83 Y CA -0.787 57.286 58.100 -0.045 0.000 1.260 83 Y CB 1.452 39.881 38.460 -0.051 0.000 1.108 83 Y HN -0.178 nan 8.280 nan 0.000 0.509 84 V N -0.318 119.622 119.914 0.042 0.000 3.141 84 V HA -0.079 4.040 4.120 -0.001 0.000 0.265 84 V C 1.019 177.099 176.094 -0.023 0.000 1.126 84 V CA 0.206 62.510 62.300 0.007 0.000 1.141 84 V CB -0.506 31.314 31.823 -0.005 0.000 0.743 84 V HN 0.623 nan 8.190 nan 0.000 0.492 85 K N 0.779 121.134 120.400 -0.076 0.000 2.504 85 K HA -0.066 4.253 4.320 -0.001 0.000 0.278 85 K C 1.197 177.671 176.600 -0.210 0.000 1.025 85 K CA 0.562 56.696 56.287 -0.255 0.000 1.093 85 K CB 0.507 32.746 32.500 -0.435 0.000 0.873 85 K HN 0.714 nan 8.250 nan 0.000 0.483 86 C N 5.142 124.358 119.300 -0.140 0.000 2.539 86 C HA 0.176 4.635 4.460 -0.001 0.000 0.268 86 C C 0.381 175.398 174.990 0.046 0.000 1.395 86 C CA -0.424 58.599 59.018 0.008 0.000 1.757 86 C CB -1.166 26.635 27.740 0.102 0.000 1.851 86 C HN 0.700 nan 8.230 nan 0.000 0.545 87 Y N 0.040 120.358 120.300 0.029 0.000 2.587 87 Y HA 0.855 5.404 4.550 -0.001 0.000 0.337 87 Y C -0.217 175.697 175.900 0.023 0.000 1.065 87 Y CA -1.023 57.091 58.100 0.023 0.000 1.126 87 Y CB 0.815 39.285 38.460 0.017 0.000 1.279 87 Y HN 0.249 nan 8.280 nan 0.000 0.489 88 A N 0.958 123.912 122.820 0.224 0.000 2.587 88 A HA 0.704 5.024 4.320 -0.001 0.000 0.293 88 A C -1.639 176.037 177.584 0.153 0.000 1.087 88 A CA -0.814 51.306 52.037 0.138 0.000 0.692 88 A CB 2.129 21.170 19.000 0.070 0.000 1.291 88 A HN 0.858 nan 8.150 nan 0.000 0.407 89 E N 0.743 121.018 120.200 0.124 0.000 2.308 89 E HA 0.529 4.879 4.350 -0.001 0.000 0.275 89 E C -1.443 175.213 176.600 0.093 0.000 0.890 89 E CA -0.512 55.947 56.400 0.099 0.000 0.754 89 E CB 1.534 31.290 29.700 0.094 0.000 1.207 89 E HN 0.577 nan 8.360 nan 0.000 0.426 90 K N 2.906 123.358 120.400 0.088 0.000 2.385 90 K HA 0.517 4.837 4.320 -0.001 0.000 0.248 90 K C -0.836 175.818 176.600 0.090 0.000 0.955 90 K CA -0.860 55.495 56.287 0.113 0.000 0.816 90 K CB 2.090 34.674 32.500 0.140 0.000 1.250 90 K HN 0.362 nan 8.250 nan 0.000 0.434 94 V N 6.274 126.358 119.914 0.282 0.000 2.347 94 V HA 0.349 4.469 4.120 -0.001 0.000 0.280 94 V C 0.531 176.617 176.094 -0.014 0.000 1.021 94 V CA -0.510 61.873 62.300 0.140 0.000 0.847 94 V CB 1.106 33.091 31.823 0.270 0.000 0.990 94 V HN 0.641 nan 8.190 nan 0.000 0.444 95 R N 2.499 122.874 120.500 -0.209 0.000 2.582 95 R HA 0.171 4.510 4.340 -0.001 0.000 0.271 95 R C 0.312 176.577 176.300 -0.058 0.000 1.078 95 R CA -0.586 55.380 56.100 -0.223 0.000 1.127 95 R CB 0.441 30.547 30.300 -0.323 0.000 1.038 95 R HN 0.689 nan 8.270 nan 0.000 0.500 96 D N 1.551 121.942 120.400 -0.014 0.000 2.662 96 D HA -0.130 4.510 4.640 -0.001 0.000 0.233 96 D C 0.501 176.818 176.300 0.028 0.000 1.129 96 D CA 1.470 55.500 54.000 0.049 0.000 0.851 96 D CB 0.482 41.309 40.800 0.046 0.000 1.152 96 D HN 0.685 nan 8.370 nan 0.000 0.507 97 A N 3.319 126.196 122.820 0.095 0.000 3.153 97 A HA -0.298 4.022 4.320 -0.001 0.000 0.265 97 A C 0.765 178.319 177.584 -0.050 0.000 1.212 97 A CA 1.497 53.562 52.037 0.046 0.000 1.018 97 A CB -1.940 17.049 19.000 -0.019 0.000 1.130 97 A HN 0.728 nan 8.150 nan 0.000 0.873 98 Q N 0.301 120.083 119.800 -0.030 0.000 2.288 98 Q HA 0.508 4.848 4.340 -0.001 0.000 0.258 98 Q C -0.569 175.417 176.000 -0.024 0.000 0.957 98 Q CA -0.191 55.538 55.803 -0.124 0.000 0.919 98 Q CB 0.850 29.472 28.738 -0.194 0.000 1.185 98 Q HN 0.502 nan 8.270 nan 0.000 0.408 99 V N 3.888 123.704 119.914 -0.162 0.000 2.427 99 V HA 0.263 4.383 4.120 -0.001 0.000 0.286 99 V C -0.039 175.996 176.094 -0.097 0.000 1.034 99 V CA -0.509 61.744 62.300 -0.078 0.000 0.893 99 V CB 1.840 33.502 31.823 -0.268 0.000 0.982 99 V HN 0.804 nan 8.190 nan 0.000 0.452 100 T N 8.121 122.547 114.554 -0.213 0.000 2.733 100 T HA 0.356 4.705 4.350 -0.001 0.000 0.294 100 T C -2.342 172.100 174.700 -0.431 0.000 0.956 100 T CA -0.890 60.904 62.100 -0.511 0.000 0.987 100 T CB 1.440 69.779 68.868 -0.881 0.000 0.920 100 T HN 0.449 nan 8.240 nan 0.000 0.470 104 F N -0.086 119.429 119.950 -0.724 0.000 2.631 104 F HA 0.702 5.229 4.527 -0.001 0.000 0.328 104 F C -0.886 174.455 175.800 -0.765 0.000 1.067 104 F CA -1.100 56.427 58.000 -0.789 0.000 0.969 104 F CB 1.397 39.910 39.000 -0.812 0.000 1.332 104 F HN 0.497 nan 8.300 nan 0.000 0.490 105 H N 0.163 119.322 119.070 0.150 0.000 2.457 105 H HA 0.150 4.705 4.556 -0.001 0.000 0.335 105 H C -0.456 174.957 175.328 0.141 0.000 1.115 105 H CA -0.698 55.410 56.048 0.099 0.000 1.219 105 H CB 1.384 31.255 29.762 0.182 0.000 1.471 105 H HN 0.923 nan 8.280 nan 0.000 0.491 106 W N 1.490 123.018 121.300 0.380 0.000 2.381 106 W HA 0.001 4.661 4.660 -0.001 0.000 0.301 106 W C 2.551 179.179 176.519 0.182 0.000 1.205 106 W CA 0.627 58.136 57.345 0.275 0.000 1.285 106 W CB 0.425 30.014 29.460 0.216 0.000 1.133 106 W HN 0.446 nan 8.180 nan 0.000 0.521 107 R N 0.333 121.073 120.500 0.400 0.000 2.243 107 R HA 0.092 4.431 4.340 -0.001 0.000 0.193 107 R C 0.571 176.982 176.300 0.185 0.000 0.933 107 R CA -0.103 56.148 56.100 0.252 0.000 1.105 107 R CB -0.181 30.249 30.300 0.217 0.000 1.169 107 R HN -0.173 nan 8.270 nan 0.000 0.599 108 K N 2.038 122.548 120.400 0.184 0.000 2.451 108 K HA -0.030 4.290 4.320 -0.001 0.000 0.280 108 K C -0.550 176.107 176.600 0.095 0.000 1.020 108 K CA 0.079 56.416 56.287 0.083 0.000 1.008 108 K CB 0.618 33.075 32.500 -0.071 0.000 0.917 108 K HN 0.010 nan 8.250 nan 0.000 0.478 109 R N 3.601 124.137 120.500 0.061 0.000 2.346 109 R HA 0.144 4.483 4.340 -0.001 0.000 0.311 109 R C -1.065 175.247 176.300 0.020 0.000 0.983 109 R CA -0.502 55.626 56.100 0.047 0.000 0.880 109 R CB 0.886 31.210 30.300 0.039 0.000 1.100 109 R HN 0.832 nan 8.270 nan 0.000 0.453 110 E N 2.419 122.622 120.200 0.005 0.000 2.314 110 E HA 0.290 4.639 4.350 -0.001 0.000 0.272 110 E C -1.554 175.025 176.600 -0.035 0.000 0.884 110 E CA -1.097 55.296 56.400 -0.012 0.000 0.753 110 E CB 1.972 31.666 29.700 -0.009 0.000 1.213 110 E HN 0.366 nan 8.360 nan 0.000 0.432 111 D N 2.300 122.681 120.400 -0.030 0.000 2.329 111 D HA 0.337 4.977 4.640 -0.001 0.000 0.232 111 D C -0.937 175.327 176.300 -0.060 0.000 1.088 111 D CA -0.341 53.631 54.000 -0.048 0.000 0.835 111 D CB 1.014 41.792 40.800 -0.038 0.000 1.078 111 D HN 0.299 nan 8.370 nan 0.000 0.495 112 I N 3.210 123.723 120.570 -0.095 0.000 2.331 112 I HA 0.346 4.516 4.170 -0.001 0.000 0.292 112 I C -0.137 175.903 176.117 -0.127 0.000 0.998 112 I CA -0.338 60.881 61.300 -0.136 0.000 1.267 112 I CB 0.990 38.856 38.000 -0.222 0.000 1.386 112 I HN 0.238 nan 8.210 nan 0.000 0.476 113 I N 5.601 126.103 120.570 -0.112 0.000 2.466 113 I HA 0.318 4.487 4.170 -0.001 0.000 0.289 113 I C -0.095 175.973 176.117 -0.081 0.000 1.026 113 I CA -0.775 60.475 61.300 -0.084 0.000 1.078 113 I CB 1.597 39.562 38.000 -0.058 0.000 1.249 113 I HN 0.414 nan 8.210 nan 0.000 0.429 114 N N 5.876 124.533 118.700 -0.071 0.000 2.415 114 N HA 0.136 4.875 4.740 -0.001 0.000 0.250 114 N C 0.798 176.293 175.510 -0.026 0.000 1.127 114 N CA 0.002 53.025 53.050 -0.045 0.000 0.945 114 N CB 0.694 39.156 38.487 -0.042 0.000 1.196 114 N HN 0.442 nan 8.380 nan 0.000 0.499 115 R N 1.886 122.372 120.500 -0.024 0.000 2.240 115 R HA 0.196 4.535 4.340 -0.001 0.000 0.203 115 R C 0.746 177.043 176.300 -0.005 0.000 1.011 115 R CA 0.331 56.415 56.100 -0.027 0.000 1.007 115 R CB -0.063 30.205 30.300 -0.053 0.000 0.911 115 R HN 0.655 nan 8.270 nan 0.000 0.468 116 G N -1.917 106.887 108.800 0.007 0.000 2.347 116 G HA2 0.358 4.317 3.960 -0.001 0.000 0.303 116 G HA3 0.358 4.317 3.960 -0.001 0.000 0.303 116 G C -0.235 174.740 174.900 0.126 0.000 1.481 116 G CA -0.077 45.073 45.100 0.082 0.000 0.914 116 G HN 0.341 nan 8.290 nan 0.000 0.638 117 G N -0.875 108.100 108.800 0.291 0.000 2.709 117 G HA2 0.447 4.407 3.960 -0.001 0.000 0.228 117 G HA3 0.447 4.407 3.960 -0.001 0.000 0.228 117 G C 1.105 176.154 174.900 0.247 0.000 1.215 117 G CA 1.066 46.386 45.100 0.366 0.000 1.003 117 G HN 2.312 nan 8.290 nan 0.000 0.584 118 G N 0.105 109.052 108.800 0.246 0.000 2.514 118 G HA2 0.461 4.421 3.960 -0.001 0.000 0.245 118 G HA3 0.461 4.421 3.960 -0.001 0.000 0.245 118 G C -0.137 174.834 174.900 0.117 0.000 1.488 118 G CA 0.301 45.529 45.100 0.213 0.000 1.063 118 G HN 0.844 nan 8.290 nan 0.000 0.557 119 N N -0.389 118.347 118.700 0.061 0.000 2.372 119 N HA 0.346 5.086 4.740 -0.001 0.000 0.291 119 N C -1.250 174.224 175.510 -0.060 0.000 1.024 119 N CA -0.490 52.527 53.050 -0.056 0.000 0.873 119 N CB 2.267 40.627 38.487 -0.212 0.000 1.206 119 N HN 0.214 nan 8.380 nan 0.000 0.486 120 L N 3.576 124.745 121.223 -0.090 0.000 2.265 120 L HA 0.417 4.756 4.340 -0.001 0.000 0.288 120 L C -0.697 176.023 176.870 -0.250 0.000 1.058 120 L CA -0.384 54.377 54.840 -0.131 0.000 0.809 120 L CB 0.314 42.300 42.059 -0.121 0.000 1.179 120 L HN 0.370 nan 8.230 nan 0.000 0.429 121 I N 6.474 126.780 120.570 -0.440 0.000 2.331 121 I HA 0.323 4.492 4.170 -0.001 0.000 0.292 121 I C -0.244 175.433 176.117 -0.733 0.000 0.998 121 I CA -0.478 60.422 61.300 -0.667 0.000 1.267 121 I CB 1.352 38.755 38.000 -0.995 0.000 1.386 121 I HN 0.206 nan 8.210 nan 0.000 0.476 122 V N 6.123 125.766 119.914 -0.451 0.000 2.444 122 V HA 0.347 4.466 4.120 -0.001 0.000 0.294 122 V C 0.089 176.065 176.094 -0.197 0.000 1.022 122 V CA -0.781 61.375 62.300 -0.239 0.000 0.850 122 V CB 1.987 33.748 31.823 -0.104 0.000 0.992 122 V HN 0.732 nan 8.190 nan 0.000 0.426 123 E N 4.826 124.976 120.200 -0.084 0.000 2.175 123 E HA 0.695 5.044 4.350 -0.001 0.000 0.278 123 E C -1.564 175.100 176.600 0.106 0.000 0.969 123 E CA -0.569 55.854 56.400 0.039 0.000 0.796 123 E CB 1.396 31.260 29.700 0.273 0.000 1.104 123 E HN 0.613 nan 8.360 nan 0.000 0.395 124 L N 4.709 125.904 121.223 -0.046 0.000 2.410 124 L HA 0.567 4.907 4.340 -0.001 0.000 0.270 124 L C -1.369 175.411 176.870 -0.149 0.000 0.983 124 L CA -0.836 54.014 54.840 0.016 0.000 0.822 124 L CB 1.354 43.404 42.059 -0.015 0.000 1.285 124 L HN 0.618 nan 8.230 nan 0.000 0.409 125 W N 1.369 122.747 121.300 0.129 0.000 3.022 125 W HA 0.424 5.084 4.660 -0.001 0.000 0.335 125 W C -0.168 176.442 176.519 0.153 0.000 1.133 125 W CA -0.524 56.895 57.345 0.124 0.000 1.219 125 W CB 1.292 30.816 29.460 0.107 0.000 1.409 125 W HN 0.301 nan 8.180 nan 0.000 0.507 126 N N 1.338 120.229 118.700 0.318 0.000 2.453 126 N HA 0.421 5.161 4.740 -0.001 0.000 0.253 126 N C -0.279 175.386 175.510 0.260 0.000 1.252 126 N CA 0.081 53.246 53.050 0.192 0.000 0.917 126 N CB 0.939 39.490 38.487 0.107 0.000 1.117 126 N HN 0.514 nan 8.380 nan 0.000 0.442 127 A N 0.829 123.693 122.820 0.074 0.000 2.301 127 A HA 0.335 4.655 4.320 -0.001 0.000 0.312 127 A C 0.042 177.638 177.584 0.021 0.000 1.182 127 A CA -0.777 51.306 52.037 0.076 0.000 0.826 127 A CB 0.277 19.059 19.000 -0.363 0.000 1.134 127 A HN 0.730 nan 8.150 nan 0.000 0.501 128 D N 0.996 121.446 120.400 0.084 0.000 2.478 128 D HA 0.231 4.871 4.640 -0.001 0.000 0.269 128 D C 1.302 177.623 176.300 0.035 0.000 1.232 128 D CA 0.170 54.200 54.000 0.050 0.000 1.059 128 D CB 0.190 41.028 40.800 0.063 0.000 1.104 128 D HN 0.386 nan 8.370 nan 0.000 0.566 129 S N -0.857 114.864 115.700 0.034 0.000 2.474 129 S HA -0.155 4.314 4.470 -0.001 0.000 0.235 129 S C 0.972 175.610 174.600 0.064 0.000 0.997 129 S CA 0.341 58.564 58.200 0.039 0.000 0.949 129 S CB -0.591 62.629 63.200 0.033 0.000 0.766 129 S HN 0.478 nan 8.310 nan 0.000 0.517 130 N N 1.654 120.397 118.700 0.072 0.000 2.461 130 N HA 0.061 4.801 4.740 -0.001 0.000 0.188 130 N C -0.256 175.333 175.510 0.132 0.000 1.134 130 N CA 0.641 53.745 53.050 0.089 0.000 0.878 130 N CB -0.226 38.304 38.487 0.070 0.000 0.972 130 N HN 0.621 nan 8.380 nan 0.000 0.456 131 E N -0.545 119.744 120.200 0.149 0.000 3.070 131 E HA -0.189 4.160 4.350 -0.001 0.000 0.285 131 E C -0.389 176.430 176.600 0.365 0.000 0.972 131 E CA 0.574 57.120 56.400 0.243 0.000 0.915 131 E CB -0.791 29.026 29.700 0.196 0.000 1.466 131 E HN 0.348 nan 8.360 nan 0.000 0.432 132 Q N 0.131 120.065 119.800 0.224 0.000 2.207 132 Q HA 0.338 4.678 4.340 -0.001 0.000 0.237 132 Q C 0.518 176.581 176.000 0.105 0.000 0.998 132 Q CA -0.018 55.852 55.803 0.112 0.000 0.951 132 Q CB 0.830 29.580 28.738 0.020 0.000 1.213 132 Q HN 0.243 nan 8.270 nan 0.000 0.499 133 T N -1.724 112.745 114.554 -0.141 0.000 2.851 133 T HA 0.615 4.965 4.350 -0.001 0.000 0.298 133 T C 0.059 174.775 174.700 0.026 0.000 0.977 133 T CA -0.680 61.331 62.100 -0.148 0.000 1.126 133 T CB 0.734 69.124 68.868 -0.797 0.000 0.916 133 T HN 0.550 nan 8.240 nan 0.000 0.529 134 A N 2.431 125.375 122.820 0.208 0.000 2.264 134 A HA 0.478 4.798 4.320 -0.001 0.000 0.304 134 A C 0.973 178.733 177.584 0.294 0.000 1.100 134 A CA -0.829 51.325 52.037 0.195 0.000 0.839 134 A CB 0.382 19.475 19.000 0.154 0.000 1.121 134 A HN 0.877 nan 8.150 nan 0.000 0.496 135 D N 0.335 120.855 120.400 0.200 0.000 2.340 135 D HA 0.033 4.672 4.640 -0.001 0.000 0.220 135 D C 0.731 177.108 176.300 0.128 0.000 1.039 135 D CA 0.801 54.918 54.000 0.194 0.000 0.866 135 D CB 0.026 40.904 40.800 0.130 0.000 0.913 135 D HN 0.557 nan 8.370 nan 0.000 0.523 136 S N 0.571 116.339 115.700 0.113 0.000 2.592 136 S HA 0.134 4.603 4.470 -0.001 0.000 0.271 136 S C 0.104 174.730 174.600 0.044 0.000 1.326 136 S CA -0.883 57.356 58.200 0.065 0.000 1.024 136 S CB 1.539 64.771 63.200 0.055 0.000 0.921 136 S HN -0.162 nan 8.310 nan 0.000 0.527 137 D N 1.106 121.516 120.400 0.017 0.000 2.423 137 D HA 0.271 4.910 4.640 -0.001 0.000 0.238 137 D C 0.413 176.713 176.300 0.001 0.000 1.142 137 D CA 0.016 54.014 54.000 -0.003 0.000 0.884 137 D CB 0.228 41.018 40.800 -0.015 0.000 1.199 137 D HN 0.659 nan 8.370 nan 0.000 0.438 138 I N -1.808 118.761 120.570 -0.002 0.000 2.488 138 I HA 0.479 4.649 4.170 -0.001 0.000 0.299 138 I C -0.279 175.836 176.117 -0.004 0.000 0.984 138 I CA -0.520 60.784 61.300 0.007 0.000 1.250 138 I CB 1.705 39.712 38.000 0.011 0.000 1.389 138 I HN -0.038 nan 8.210 nan 0.000 0.488 139 T N 5.842 120.391 114.554 -0.008 0.000 2.786 139 T HA 0.626 4.975 4.350 -0.001 0.000 0.283 139 T C -0.279 174.416 174.700 -0.008 0.000 0.992 139 T CA -0.531 61.556 62.100 -0.023 0.000 0.954 139 T CB 1.442 70.292 68.868 -0.031 0.000 0.934 139 T HN 0.650 nan 8.240 nan 0.000 0.440 140 V N 0.609 120.524 119.914 0.001 0.000 3.078 140 V HA 0.882 5.001 4.120 -0.001 0.000 0.311 140 V C -0.823 175.270 176.094 -0.001 0.000 1.138 140 V CA -1.090 61.213 62.300 0.006 0.000 1.007 140 V CB 2.008 33.845 31.823 0.022 0.000 1.045 140 V HN 0.541 nan 8.190 nan 0.000 0.432 141 V N 3.277 123.185 119.914 -0.010 0.000 2.384 141 V HA 0.536 4.656 4.120 -0.001 0.000 0.287 141 V C -0.261 175.823 176.094 -0.016 0.000 1.020 141 V CA -0.271 62.020 62.300 -0.014 0.000 0.850 141 V CB 1.321 33.133 31.823 -0.019 0.000 0.987 141 V HN 0.763 nan 8.190 nan 0.000 0.436 142 I N 4.019 124.582 120.570 -0.012 0.000 2.354 142 I HA 0.368 4.537 4.170 -0.001 0.000 0.286 142 I C 0.017 176.120 176.117 -0.022 0.000 1.007 142 I CA -0.429 60.859 61.300 -0.020 0.000 1.167 142 I CB 1.148 39.141 38.000 -0.012 0.000 1.320 142 I HN 0.655 nan 8.210 nan 0.000 0.458 143 D N 5.834 126.217 120.400 -0.028 0.000 2.692 143 D HA -0.213 4.426 4.640 -0.001 0.000 0.233 143 D C 1.168 177.455 176.300 -0.022 0.000 1.172 143 D CA 1.405 55.389 54.000 -0.027 0.000 0.636 143 D CB -0.701 40.083 40.800 -0.027 0.000 1.028 143 D HN 1.156 nan 8.370 nan 0.000 0.419 144 G N -0.837 107.950 108.800 -0.022 0.000 2.179 144 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.260 144 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.260 144 G C 0.551 175.440 174.900 -0.018 0.000 0.977 144 G CA 0.354 45.443 45.100 -0.020 0.000 0.641 144 G HN 0.789 nan 8.290 nan 0.000 0.533 145 C N 2.112 121.401 119.300 -0.017 0.000 2.239 145 C HA 0.735 5.194 4.460 -0.001 0.000 0.325 145 C C 1.061 176.040 174.990 -0.018 0.000 1.231 145 C CA -1.062 57.946 59.018 -0.016 0.000 1.652 145 C CB -0.322 27.410 27.740 -0.012 0.000 2.284 145 C HN 0.518 nan 8.230 nan 0.000 0.499 146 R N 4.992 125.478 120.500 -0.025 0.000 2.340 146 R HA 0.455 4.795 4.340 -0.001 0.000 0.300 146 R C -0.263 176.005 176.300 -0.053 0.000 1.069 146 R CA 0.258 56.339 56.100 -0.033 0.000 0.984 146 R CB 0.542 30.822 30.300 -0.033 0.000 1.003 146 R HN 0.930 nan 8.270 nan 0.000 0.459 147 Q N 2.940 122.696 119.800 -0.074 0.000 2.435 147 Q HA 0.327 4.666 4.340 -0.001 0.000 0.282 147 Q C -1.764 174.092 176.000 -0.240 0.000 1.020 147 Q CA -1.180 54.524 55.803 -0.165 0.000 0.820 147 Q CB 1.963 30.603 28.738 -0.162 0.000 1.436 147 Q HN 0.421 nan 8.270 nan 0.000 0.395 148 K N 0.996 121.178 120.400 -0.364 0.000 2.207 148 K HA 0.512 4.832 4.320 -0.001 0.000 0.255 148 K C -1.309 174.963 176.600 -0.547 0.000 0.941 148 K CA -0.464 55.638 56.287 -0.308 0.000 0.825 148 K CB 1.135 33.532 32.500 -0.173 0.000 1.119 148 K HN 0.647 nan 8.250 nan 0.000 0.430 149 H N 0.413 119.449 119.070 -0.056 0.000 2.980 149 H HA 0.200 4.756 4.556 -0.001 0.000 0.367 149 H C -0.655 174.619 175.328 -0.089 0.000 1.206 149 H CA -0.680 55.324 56.048 -0.073 0.000 1.126 149 H CB 1.933 31.643 29.762 -0.088 0.000 1.838 149 H HN 0.587 nan 8.280 nan 0.000 0.552 150 T N 1.113 115.695 114.554 0.047 0.000 2.932 150 T HA 0.238 4.587 4.350 -0.001 0.000 0.312 150 T C 0.718 175.328 174.700 -0.150 0.000 1.071 150 T CA -0.171 61.902 62.100 -0.046 0.000 1.128 150 T CB 0.314 69.150 68.868 -0.053 0.000 0.984 150 T HN 0.638 nan 8.240 nan 0.000 0.549 151 A N 1.865 124.580 122.820 -0.176 0.000 2.584 151 A HA 0.441 4.760 4.320 -0.001 0.000 0.239 151 A C 1.652 178.687 177.584 -0.915 0.000 1.043 151 A CA 0.294 52.106 52.037 -0.375 0.000 0.756 151 A CB -1.045 17.899 19.000 -0.094 0.000 0.963 151 A HN 1.777 nan 8.150 nan 0.000 0.511 152 G N 2.028 109.873 108.800 -1.591 0.000 2.159 152 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.256 152 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.256 152 G C 0.508 174.998 174.900 -0.683 0.000 0.977 152 G CA 0.370 44.352 45.100 -1.864 0.000 0.652 152 G HN 1.266 nan 8.290 nan 0.000 0.531 153 S N 0.528 115.942 115.700 -0.476 0.000 2.558 153 S HA 0.318 4.787 4.470 -0.001 0.000 0.293 153 S C 0.513 174.977 174.600 -0.227 0.000 1.292 153 S CA 0.357 58.389 58.200 -0.280 0.000 1.063 153 S CB 0.757 63.805 63.200 -0.253 0.000 0.831 153 S HN 0.511 nan 8.310 nan 0.000 0.499 154 Q N 2.347 122.049 119.800 -0.163 0.000 2.372 154 Q HA 0.449 4.788 4.340 -0.001 0.000 0.259 154 Q C -0.989 174.896 176.000 -0.192 0.000 0.993 154 Q CA -0.234 55.487 55.803 -0.136 0.000 0.854 154 Q CB 1.066 29.794 28.738 -0.017 0.000 1.231 154 Q HN 0.522 nan 8.270 nan 0.000 0.462 155 L N 2.241 123.327 121.223 -0.228 0.000 2.317 155 L HA 0.560 4.900 4.340 -0.001 0.000 0.281 155 L C 0.006 176.746 176.870 -0.217 0.000 1.024 155 L CA -0.749 53.950 54.840 -0.234 0.000 0.810 155 L CB 1.536 43.451 42.059 -0.240 0.000 1.240 155 L HN 0.416 nan 8.230 nan 0.000 0.427 156 R N 3.689 124.076 120.500 -0.188 0.000 2.229 156 R HA 0.518 4.858 4.340 -0.001 0.000 0.328 156 R C -1.264 174.946 176.300 -0.151 0.000 1.009 156 R CA -0.543 55.447 56.100 -0.183 0.000 0.864 156 R CB 0.684 30.880 30.300 -0.175 0.000 1.085 156 R HN 0.615 nan 8.270 nan 0.000 0.453 157 L N 3.903 125.036 121.223 -0.149 0.000 2.262 157 L HA 0.303 4.642 4.340 -0.001 0.000 0.288 157 L C 0.046 176.860 176.870 -0.094 0.000 1.035 157 L CA -0.502 54.269 54.840 -0.114 0.000 0.820 157 L CB 1.702 43.691 42.059 -0.118 0.000 1.204 157 L HN 0.672 nan 8.230 nan 0.000 0.424 158 S N 3.859 119.514 115.700 -0.075 0.000 2.614 158 S HA 0.287 4.757 4.470 -0.001 0.000 0.265 158 S C -2.270 172.314 174.600 -0.027 0.000 1.303 158 S CA -1.012 57.159 58.200 -0.049 0.000 1.000 158 S CB 0.681 63.856 63.200 -0.041 0.000 0.935 158 S HN 0.383 nan 8.310 nan 0.000 0.551 159 P HA 0.121 nan 4.420 nan 0.000 0.261 159 P C 0.885 178.184 177.300 -0.002 0.000 1.173 159 P CA 1.302 64.409 63.100 0.012 0.000 0.760 159 P CB 0.055 31.779 31.700 0.041 0.000 0.783 160 G N 2.131 110.925 108.800 -0.010 0.000 2.254 160 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.225 160 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.225 160 G C 0.033 174.916 174.900 -0.028 0.000 1.003 160 G CA -0.372 44.718 45.100 -0.017 0.000 0.622 160 G HN 0.539 nan 8.290 nan 0.000 0.507 161 E N 0.973 121.152 120.200 -0.035 0.000 2.313 161 E HA 0.571 4.921 4.350 -0.001 0.000 0.272 161 E C 0.168 176.734 176.600 -0.056 0.000 1.038 161 E CA 0.317 56.690 56.400 -0.045 0.000 0.863 161 E CB 1.464 31.133 29.700 -0.051 0.000 1.060 161 E HN 0.585 nan 8.360 nan 0.000 0.402 162 S N 1.929 117.595 115.700 -0.056 0.000 2.564 162 S HA 0.662 5.132 4.470 -0.001 0.000 0.274 162 S C -0.831 173.731 174.600 -0.064 0.000 1.124 162 S CA -0.930 57.231 58.200 -0.066 0.000 0.869 162 S CB 1.349 64.515 63.200 -0.057 0.000 1.105 162 S HN 0.524 nan 8.310 nan 0.000 0.472 163 I N 1.084 121.608 120.570 -0.076 0.000 2.545 163 I HA 0.588 4.758 4.170 -0.001 0.000 0.292 163 I C -1.009 175.065 176.117 -0.071 0.000 1.040 163 I CA -0.795 60.463 61.300 -0.069 0.000 1.068 163 I CB 1.691 39.642 38.000 -0.080 0.000 1.251 163 I HN 1.049 nan 8.210 nan 0.000 0.424 164 C N 8.349 127.617 119.300 -0.054 0.000 2.285 164 C HA 0.545 5.005 4.460 -0.001 0.000 0.335 164 C C -0.272 174.683 174.990 -0.059 0.000 1.267 164 C CA -0.626 58.362 59.018 -0.051 0.000 1.762 164 C CB -0.764 26.956 27.740 -0.033 0.000 2.365 164 C HN 0.657 nan 8.230 nan 0.000 0.527 165 L N 8.932 130.106 121.223 -0.081 0.000 2.277 165 L HA 0.397 4.737 4.340 -0.001 0.000 0.284 165 L C -2.032 174.815 176.870 -0.039 0.000 1.028 165 L CA -1.562 53.218 54.840 -0.100 0.000 0.835 165 L CB 1.055 42.952 42.059 -0.271 0.000 1.215 165 L HN 0.471 nan 8.230 nan 0.000 0.425 166 P HA 0.168 nan 4.420 nan 0.000 0.272 166 P C -2.477 174.838 177.300 0.025 0.000 1.230 166 P CA -1.322 61.781 63.100 0.004 0.000 0.788 166 P CB -0.261 31.434 31.700 -0.009 0.000 0.949 167 P HA 0.020 nan 4.420 nan 0.000 0.266 167 P C 0.990 178.248 177.300 -0.070 0.000 1.195 167 P CA 1.117 64.257 63.100 0.067 0.000 0.768 167 P CB -0.006 31.754 31.700 0.101 0.000 0.838 168 G N 1.073 109.752 108.800 -0.203 0.000 2.195 168 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.246 168 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.246 168 G C -0.237 174.309 174.900 -0.590 0.000 0.984 168 G CA -0.042 44.638 45.100 -0.701 0.000 0.633 168 G HN 0.606 nan 8.290 nan 0.000 0.525 169 L N 1.888 122.997 121.223 -0.189 0.000 2.315 169 L HA 0.691 5.030 4.340 -0.001 0.000 0.283 169 L C 0.170 177.126 176.870 0.144 0.000 1.089 169 L CA -1.438 53.387 54.840 -0.025 0.000 0.833 169 L CB -0.074 42.004 42.059 0.032 0.000 1.170 169 L HN 0.149 nan 8.230 nan 0.000 0.442 170 Y N 5.763 126.161 120.300 0.163 0.000 2.526 170 Y HA 0.281 4.831 4.550 -0.001 0.000 0.330 170 Y C 0.496 176.503 175.900 0.178 0.000 1.156 170 Y CA 0.185 58.378 58.100 0.154 0.000 1.419 170 Y CB 0.083 38.664 38.460 0.201 0.000 1.250 170 Y HN 0.630 nan 8.280 nan 0.000 0.540 171 H N 0.080 119.213 119.070 0.105 0.000 2.894 171 H HA 0.644 5.200 4.556 -0.001 0.000 0.367 171 H C -1.510 173.836 175.328 0.030 0.000 1.144 171 H CA -1.019 55.069 56.048 0.065 0.000 1.180 171 H CB 1.872 31.653 29.762 0.032 0.000 1.758 171 H HN 0.455 nan 8.280 nan 0.000 0.541 172 S N 2.036 117.865 115.700 0.214 0.000 2.549 172 S HA 0.739 5.208 4.470 -0.001 0.000 0.280 172 S C -1.530 173.224 174.600 0.256 0.000 1.109 172 S CA -0.697 57.601 58.200 0.164 0.000 0.905 172 S CB 0.829 64.190 63.200 0.268 0.000 1.081 172 S HN 0.554 nan 8.310 nan 0.000 0.477 173 F N 0.718 120.819 119.950 0.252 0.000 2.626 173 F HA 0.989 5.516 4.527 -0.001 0.000 0.311 173 F C -1.405 174.570 175.800 0.291 0.000 1.088 173 F CA -1.259 56.765 58.000 0.039 0.000 0.949 173 F CB 0.496 39.494 39.000 -0.003 0.000 1.322 173 F HN 0.780 nan 8.300 nan 0.000 0.461 174 W N 0.349 121.828 121.300 0.297 0.000 3.066 174 W HA 0.863 5.523 4.660 -0.001 0.000 0.330 174 W C -1.758 174.858 176.519 0.161 0.000 1.253 174 W CA -2.103 55.345 57.345 0.171 0.000 1.187 174 W CB 1.019 30.502 29.460 0.038 0.000 1.434 174 W HN 0.821 nan 8.180 nan 0.000 0.572 175 A N 1.702 124.720 122.820 0.329 0.000 2.404 175 A HA 0.336 4.655 4.320 -0.001 0.000 0.273 175 A C 0.121 177.894 177.584 0.316 0.000 1.144 175 A CA -0.372 51.799 52.037 0.222 0.000 0.806 175 A CB 0.252 19.365 19.000 0.188 0.000 1.080 175 A HN 0.712 nan 8.150 nan 0.000 0.509 176 E N 2.423 122.758 120.200 0.226 0.000 2.558 176 E HA 0.225 4.575 4.350 -0.001 0.000 0.255 176 E C 0.571 177.415 176.600 0.407 0.000 0.968 176 E CA 0.071 56.652 56.400 0.301 0.000 0.939 176 E CB 0.354 30.078 29.700 0.040 0.000 0.921 176 E HN 0.789 nan 8.360 nan 0.000 0.477 177 A N 3.903 126.943 122.820 0.367 0.000 2.545 177 A HA 0.356 4.675 4.320 -0.001 0.000 0.253 177 A C 1.304 179.032 177.584 0.241 0.000 1.074 177 A CA 0.654 52.836 52.037 0.242 0.000 0.760 177 A CB -0.356 18.728 19.000 0.139 0.000 1.005 177 A HN 1.038 nan 8.150 nan 0.000 0.506 178 G N 1.416 110.288 108.800 0.119 0.000 2.258 178 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.233 178 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.233 178 G C 0.516 175.343 174.900 -0.120 0.000 1.006 178 G CA 0.645 45.714 45.100 -0.051 0.000 0.620 178 G HN 0.764 nan 8.290 nan 0.000 0.511 179 F N 2.181 122.173 119.950 0.071 0.000 2.797 179 F HA 0.462 4.988 4.527 -0.001 0.000 0.302 179 F C 1.762 177.619 175.800 0.094 0.000 1.130 179 F CA 1.302 59.348 58.000 0.076 0.000 1.387 179 F CB 0.553 39.597 39.000 0.073 0.000 1.107 179 F HN 0.901 nan 8.300 nan 0.000 0.577 180 G N 0.251 109.184 108.800 0.223 0.000 2.612 180 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.686 180 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.686 180 G C -1.280 173.737 174.900 0.195 0.000 1.274 180 G CA -1.373 43.841 45.100 0.191 0.000 0.849 180 G HN -0.038 nan 8.290 nan 0.000 0.595 181 D N -0.869 119.630 120.400 0.165 0.000 2.449 181 D HA 0.383 5.023 4.640 -0.001 0.000 0.236 181 D C 0.711 177.154 176.300 0.238 0.000 1.149 181 D CA 0.353 54.407 54.000 0.089 0.000 0.878 181 D CB 1.346 42.022 40.800 -0.206 0.000 1.198 181 D HN 0.536 nan 8.370 nan 0.000 0.446 182 V N 2.167 122.213 119.914 0.219 0.000 2.555 182 V HA 0.221 4.341 4.120 -0.001 0.000 0.302 182 V C -0.120 176.191 176.094 0.361 0.000 1.038 182 V CA -1.018 61.444 62.300 0.270 0.000 0.887 182 V CB 1.808 33.730 31.823 0.165 0.000 0.991 182 V HN 0.319 nan 8.190 nan 0.000 0.434 183 L N 6.395 127.800 121.223 0.302 0.000 2.283 183 L HA 0.523 4.863 4.340 -0.001 0.000 0.287 183 L C -0.380 176.560 176.870 0.117 0.000 1.073 183 L CA 0.483 55.468 54.840 0.241 0.000 0.822 183 L CB 1.007 42.963 42.059 -0.171 0.000 1.186 183 L HN 0.470 nan 8.230 nan 0.000 0.436 184 V N 5.161 125.169 119.914 0.157 0.000 2.398 184 V HA 0.699 4.819 4.120 -0.001 0.000 0.286 184 V C 0.739 176.854 176.094 0.036 0.000 1.026 184 V CA -0.384 61.946 62.300 0.049 0.000 0.868 184 V CB 1.237 33.062 31.823 0.004 0.000 0.982 184 V HN 0.878 nan 8.190 nan 0.000 0.443 185 G N 2.907 111.697 108.800 -0.017 0.000 2.389 185 G HA2 0.630 4.590 3.960 -0.001 0.000 0.317 185 G HA3 0.630 4.590 3.960 -0.001 0.000 0.317 185 G C -0.889 174.002 174.900 -0.015 0.000 1.137 185 G CA -0.323 44.767 45.100 -0.016 0.000 0.870 185 G HN 0.695 nan 8.290 nan 0.000 0.496 186 E N 0.796 121.004 120.200 0.015 0.000 2.218 186 E HA 0.493 4.842 4.350 -0.001 0.000 0.263 186 E C -1.385 175.230 176.600 0.025 0.000 0.879 186 E CA -0.564 55.847 56.400 0.019 0.000 0.762 186 E CB 2.129 31.865 29.700 0.060 0.000 1.166 186 E HN 0.222 nan 8.360 nan 0.000 0.415 187 V N 3.713 123.634 119.914 0.012 0.000 2.487 187 V HA 0.554 4.674 4.120 -0.001 0.000 0.298 187 V C -0.310 175.800 176.094 0.027 0.000 1.028 187 V CA -0.394 61.920 62.300 0.023 0.000 0.860 187 V CB 1.364 33.186 31.823 -0.001 0.000 0.991 187 V HN 0.793 nan 8.190 nan 0.000 0.427 188 S N 2.502 118.236 115.700 0.056 0.000 2.688 188 S HA 0.715 5.184 4.470 -0.001 0.000 0.275 188 S C -0.187 174.464 174.600 0.085 0.000 1.175 188 S CA -0.227 58.002 58.200 0.050 0.000 0.818 188 S CB 1.655 64.870 63.200 0.025 0.000 1.157 188 S HN 1.033 nan 8.310 nan 0.000 0.482 189 S N 0.384 116.125 115.700 0.068 0.000 2.633 189 S HA 0.528 4.998 4.470 -0.001 0.000 0.257 189 S C 0.817 175.454 174.600 0.061 0.000 1.276 189 S CA -0.237 58.011 58.200 0.080 0.000 0.979 189 S CB -0.383 62.858 63.200 0.070 0.000 0.996 189 S HN 1.970 nan 8.310 nan 0.000 0.579 190 V N 0.088 120.033 119.914 0.053 0.000 2.788 190 V HA 0.200 4.320 4.120 -0.001 0.000 0.307 190 V C 0.446 176.567 176.094 0.045 0.000 1.069 190 V CA -0.511 61.812 62.300 0.040 0.000 1.173 190 V CB -0.361 31.483 31.823 0.035 0.000 0.925 190 V HN 0.917 nan 8.190 nan 0.000 0.492 191 N N 2.794 121.519 118.700 0.042 0.000 2.426 191 N HA 0.245 4.984 4.740 -0.001 0.000 0.275 191 N C -1.382 174.176 175.510 0.079 0.000 1.019 191 N CA -0.375 52.702 53.050 0.046 0.000 0.941 191 N CB 1.602 40.117 38.487 0.046 0.000 1.123 191 N HN 0.976 nan 8.380 nan 0.000 0.486 192 D N 2.827 123.290 120.400 0.106 0.000 2.346 192 D HA 0.203 4.842 4.640 -0.001 0.000 0.255 192 D C -0.319 176.071 176.300 0.151 0.000 1.276 192 D CA -0.383 53.704 54.000 0.144 0.000 0.941 192 D CB 0.619 41.529 40.800 0.184 0.000 1.199 192 D HN 0.392 nan 8.370 nan 0.000 0.537 193 D N 1.612 122.090 120.400 0.130 0.000 2.363 193 D HA -0.071 4.568 4.640 -0.001 0.000 0.220 193 D C 0.704 177.036 176.300 0.055 0.000 0.994 193 D CA 0.367 54.423 54.000 0.094 0.000 0.890 193 D CB 0.569 41.404 40.800 0.059 0.000 0.906 193 D HN 0.470 nan 8.370 nan 0.000 0.530 194 D N -0.314 120.105 120.400 0.032 0.000 2.183 194 D HA -0.071 4.568 4.640 -0.001 0.000 0.203 194 D C 1.443 177.487 176.300 -0.428 0.000 0.969 194 D CA 1.025 54.902 54.000 -0.205 0.000 0.842 194 D CB 0.196 40.796 40.800 -0.332 0.000 0.957 194 D HN 0.440 nan 8.370 nan 0.000 0.484 195 H N -1.771 117.401 119.070 0.170 0.000 3.771 195 H HA 0.102 4.657 4.556 -0.001 0.000 0.260 195 H C 0.295 175.789 175.328 0.278 0.000 1.158 195 H CA 0.009 56.167 56.048 0.183 0.000 1.170 195 H CB 0.905 30.747 29.762 0.133 0.000 1.539 195 H HN -0.005 nan 8.280 nan 0.000 0.634 196 D N 1.010 121.634 120.400 0.373 0.000 2.368 196 D HA 0.028 4.667 4.640 -0.001 0.000 0.218 196 D C -0.348 176.194 176.300 0.403 0.000 1.112 196 D CA 0.043 54.312 54.000 0.449 0.000 0.834 196 D CB 0.234 41.239 40.800 0.342 0.000 0.953 196 D HN 0.086 nan 8.370 nan 0.000 0.505 197 N N 0.431 119.283 118.700 0.254 0.000 2.417 197 N HA 0.090 4.829 4.740 -0.001 0.000 0.274 197 N C -1.140 174.269 175.510 -0.169 0.000 0.987 197 N CA -0.361 52.657 53.050 -0.052 0.000 0.912 197 N CB 1.233 39.632 38.487 -0.147 0.000 1.177 197 N HN 0.191 nan 8.380 nan 0.000 0.490 198 H N 3.315 121.962 119.070 -0.704 0.000 2.638 198 H HA 0.291 4.847 4.556 -0.001 0.000 0.303 198 H C -0.848 174.040 175.328 -0.734 0.000 1.034 198 H CA -0.441 55.159 56.048 -0.746 0.000 1.225 198 H CB 0.273 29.156 29.762 -1.465 0.000 1.394 198 H HN 0.329 nan 8.280 nan 0.000 0.477 199 F N 4.378 123.990 119.950 -0.564 0.000 2.399 199 F HA -0.025 4.502 4.527 -0.001 0.000 0.342 199 F C 1.455 177.054 175.800 -0.334 0.000 1.106 199 F CA -0.577 57.228 58.000 -0.324 0.000 1.196 199 F CB 1.026 39.874 39.000 -0.253 0.000 1.163 199 F HN 0.482 nan 8.300 nan 0.000 0.547 200 L N 1.725 122.988 121.223 0.067 0.000 2.017 200 L HA -0.126 4.213 4.340 -0.001 0.000 0.208 200 L C 0.723 177.554 176.870 -0.066 0.000 1.073 200 L CA 1.910 56.728 54.840 -0.036 0.000 0.745 200 L CB -0.525 41.326 42.059 -0.347 0.000 0.894 200 L HN 0.569 nan 8.230 nan 0.000 0.432 201 Q N 1.644 121.399 119.800 -0.076 0.000 2.243 201 Q HA 0.292 4.631 4.340 -0.001 0.000 0.252 201 Q C -2.156 173.790 176.000 -0.090 0.000 0.909 201 Q CA -2.201 53.545 55.803 -0.095 0.000 0.922 201 Q CB 0.472 29.128 28.738 -0.137 0.000 1.215 201 Q HN 0.187 nan 8.270 nan 0.000 0.427 202 P HA 0.011 nan 4.420 nan 0.000 0.269 202 P C -1.272 175.954 177.300 -0.123 0.000 1.263 202 P CA 0.132 63.184 63.100 -0.080 0.000 0.813 202 P CB 0.017 31.690 31.700 -0.045 0.000 0.868 203 L N 0.814 121.927 121.223 -0.183 0.000 2.409 203 L HA 0.715 5.055 4.340 -0.001 0.000 0.255 203 L C -0.767 175.933 176.870 -0.282 0.000 1.027 203 L CA -0.837 53.839 54.840 -0.274 0.000 0.834 203 L CB 1.239 43.050 42.059 -0.414 0.000 1.426 203 L HN -0.077 nan 8.230 nan 0.000 0.411 204 D N 0.624 120.888 120.400 -0.226 0.000 2.225 204 D HA 0.254 4.894 4.640 -0.001 0.000 0.248 204 D C 0.526 176.686 176.300 -0.233 0.000 1.096 204 D CA -0.333 53.570 54.000 -0.161 0.000 0.863 204 D CB 2.381 43.133 40.800 -0.080 0.000 1.156 204 D HN 0.627 nan 8.370 nan 0.000 0.450 205 R N 2.116 122.491 120.500 -0.207 0.000 2.115 205 R HA -0.092 4.247 4.340 -0.001 0.000 0.230 205 R C -0.265 175.733 176.300 -0.504 0.000 1.111 205 R CA 1.480 57.386 56.100 -0.324 0.000 0.976 205 R CB -0.200 29.902 30.300 -0.330 0.000 0.870 205 R HN 0.414 nan 8.270 nan 0.000 0.445 206 Y N -0.748 119.493 120.300 -0.097 0.000 2.509 206 Y HA 0.432 4.981 4.550 -0.001 0.000 0.341 206 Y C -0.285 175.551 175.900 -0.107 0.000 1.038 206 Y CA -1.470 56.564 58.100 -0.110 0.000 1.089 206 Y CB 1.252 39.666 38.460 -0.077 0.000 1.241 206 Y HN -0.104 nan 8.280 nan 0.000 0.468 207 N N 0.663 119.408 118.700 0.075 0.000 2.487 207 N HA 0.500 5.239 4.740 -0.001 0.000 0.292 207 N C -1.160 174.350 175.510 0.000 0.000 1.108 207 N CA -0.622 52.434 53.050 0.010 0.000 0.956 207 N CB 0.920 39.396 38.487 -0.019 0.000 1.176 207 N HN 0.432 nan 8.380 nan 0.000 0.484 208 L N 1.649 122.862 121.223 -0.016 0.000 2.436 208 L HA 0.358 4.698 4.340 -0.001 0.000 0.265 208 L C -0.241 176.604 176.870 -0.042 0.000 1.168 208 L CA -0.366 54.455 54.840 -0.032 0.000 0.815 208 L CB 0.407 42.450 42.059 -0.027 0.000 1.109 208 L HN 0.314 nan 8.230 nan 0.000 0.462 209 I N 1.320 121.859 120.570 -0.052 0.000 2.406 209 I HA 0.189 4.358 4.170 -0.001 0.000 0.290 209 I C -0.357 175.730 176.117 -0.050 0.000 0.999 209 I CA -0.615 60.650 61.300 -0.058 0.000 1.124 209 I CB 1.333 39.290 38.000 -0.071 0.000 1.289 209 I HN 0.464 nan 8.210 nan 0.000 0.441 210 D N 6.173 126.545 120.400 -0.047 0.000 2.336 210 D HA 0.069 4.708 4.640 -0.001 0.000 0.249 210 D C -0.049 176.225 176.300 -0.043 0.000 1.213 210 D CA -0.029 53.946 54.000 -0.041 0.000 0.870 210 D CB 0.845 41.622 40.800 -0.037 0.000 1.076 210 D HN 0.238 nan 8.370 nan 0.000 0.483 211 E N 3.576 123.753 120.200 -0.039 0.000 1.852 211 E HA 0.026 4.375 4.350 -0.001 0.000 0.276 211 E C 0.390 176.971 176.600 -0.032 0.000 1.163 211 E CA -0.094 56.283 56.400 -0.038 0.000 1.117 211 E CB 0.336 30.015 29.700 -0.035 0.000 1.124 211 E HN 0.569 nan 8.360 nan 0.000 0.458 212 D N 0.995 121.375 120.400 -0.033 0.000 2.354 212 D HA -0.083 4.557 4.640 -0.001 0.000 0.209 212 D C 0.420 176.705 176.300 -0.026 0.000 1.015 212 D CA 0.278 54.261 54.000 -0.028 0.000 0.867 212 D CB 0.456 41.238 40.800 -0.029 0.000 0.933 212 D HN 0.497 nan 8.370 nan 0.000 0.520 213 E N -0.627 119.557 120.200 -0.028 0.000 2.407 213 E HA 0.504 4.853 4.350 -0.001 0.000 0.279 213 E C -3.137 173.450 176.600 -0.022 0.000 1.012 213 E CA -2.083 54.303 56.400 -0.023 0.000 0.800 213 E CB 1.057 30.743 29.700 -0.024 0.000 1.276 213 E HN -0.300 nan 8.360 nan 0.000 0.452 214 P HA 0.100 nan 4.420 nan 0.000 0.265 214 P C -0.831 176.464 177.300 -0.008 0.000 1.193 214 P CA 0.152 63.248 63.100 -0.007 0.000 0.765 214 P CB 0.635 32.335 31.700 -0.000 0.000 0.823 215 A N 3.546 126.364 122.820 -0.003 0.000 2.450 215 A HA 0.048 4.367 4.320 -0.001 0.000 0.255 215 A C 1.113 178.713 177.584 0.027 0.000 1.096 215 A CA 0.052 52.089 52.037 -0.000 0.000 0.778 215 A CB 0.000 19.000 19.000 0.001 0.000 1.031 215 A HN 0.614 nan 8.150 nan 0.000 0.494 216 Q N 1.093 120.902 119.800 0.014 0.000 2.302 216 Q HA 0.256 4.596 4.340 -0.001 0.000 0.202 216 Q C -0.263 175.796 176.000 0.098 0.000 0.936 216 Q CA 0.768 56.593 55.803 0.037 0.000 0.886 216 Q CB 0.090 28.824 28.738 -0.006 0.000 0.986 216 Q HN 0.770 nan 8.270 nan 0.000 0.487 217 L N -0.838 120.440 121.223 0.092 0.000 2.341 217 L HA 0.524 4.863 4.340 -0.001 0.000 0.254 217 L C -1.006 175.977 176.870 0.189 0.000 1.040 217 L CA -1.202 53.764 54.840 0.208 0.000 0.837 217 L CB 2.197 44.311 42.059 0.092 0.000 1.425 217 L HN -0.285 nan 8.230 nan 0.000 0.414 218 V N 1.969 122.068 119.914 0.309 0.000 2.435 218 V HA 0.429 4.548 4.120 -0.001 0.000 0.290 218 V C 0.074 176.167 176.094 -0.002 0.000 1.030 218 V CA -0.547 61.778 62.300 0.042 0.000 0.881 218 V CB 1.757 33.447 31.823 -0.221 0.000 0.983 218 V HN 0.436 nan 8.190 nan 0.000 0.445 219 L N 3.734 124.860 121.223 -0.160 0.000 2.418 219 L HA 0.224 4.564 4.340 -0.001 0.000 0.265 219 L C 1.741 178.293 176.870 -0.529 0.000 1.143 219 L CA -0.523 54.218 54.840 -0.166 0.000 0.809 219 L CB 0.888 42.864 42.059 -0.138 0.000 1.124 219 L HN 1.009 nan 8.230 nan 0.000 0.456 220 C N -0.794 118.279 119.300 -0.379 0.000 2.437 220 C HA -0.055 4.404 4.460 -0.001 0.000 0.283 220 C C 1.690 176.393 174.990 -0.478 0.000 1.424 220 C CA 0.298 59.022 59.018 -0.489 0.000 1.782 220 C CB -1.430 26.266 27.740 -0.074 0.000 1.833 220 C HN 0.959 nan 8.230 nan 0.000 0.532 221 N N 1.747 120.159 118.700 -0.480 0.000 2.270 221 N HA -0.023 4.716 4.740 -0.001 0.000 0.198 221 N C 0.755 176.014 175.510 -0.418 0.000 1.117 221 N CA 0.638 53.386 53.050 -0.504 0.000 0.845 221 N CB -0.639 37.267 38.487 -0.970 0.000 0.980 221 N HN 0.940 nan 8.380 nan 0.000 0.486 222 E N -0.844 119.074 120.200 -0.471 0.000 2.968 222 E HA 0.115 4.465 4.350 -0.001 0.000 0.202 222 E C -0.775 175.621 176.600 -0.338 0.000 0.979 222 E CA -0.751 55.440 56.400 -0.350 0.000 1.192 222 E CB -0.210 29.314 29.700 -0.292 0.000 1.059 222 E HN -0.005 nan 8.360 nan 0.000 0.470 223 Y N 0.000 120.155 120.300 -0.242 0.000 2.660 223 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 223 Y CA 0.000 57.896 58.100 -0.340 0.000 1.940 223 Y CB 0.000 38.302 38.460 -0.263 0.000 1.050 223 Y HN 0.000 nan 8.280 nan 0.000 0.758