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 1mop_1_B DATA FIRST_RESID 2 DATA SEQUENCE AIPAFHPGEL NVYSAPGDVA DVSRALRLTG RRVMLVPTMG ALHEGHLALV DATA SEQUENCE RAAKRVPGSV VVVSIFVNPM QFGAXXXLDA YPRTPDDDLA QLRAEGVEIA DATA SEQUENCE FTPTTAAMYP DGLRTTVQPG PLAAELEGGP RPTHFAGVLT VVLKLLQIVR DATA SEQUENCE PDRVFFGEKD YQQLVLIRQL VADFNLDVAV VGVPTVREAD GLAMSSRNRY DATA SEQUENCE LDPAQRAAAV ALSAALTAAA HAATAGAQAA LDAARAVLDA APGVAVDYLE DATA SEQUENCE LRDIGLGPMP LNGSGRLLVA ARLGTTRLLD NIAIEIG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.579 177.584 -0.008 0.000 1.274 2 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 2 A CB 0.000 19.003 19.000 0.004 0.000 0.831 3 I N 3.636 124.196 120.570 -0.017 0.000 2.948 3 I HA 0.046 4.216 4.170 0.000 0.000 0.303 3 I C -1.141 174.972 176.117 -0.007 0.000 1.224 3 I CA -0.512 60.771 61.300 -0.029 0.000 1.442 3 I CB 0.116 38.092 38.000 -0.040 0.000 1.328 3 I HN 0.495 nan 8.210 nan 0.000 0.578 4 P HA 0.116 nan 4.420 nan 0.000 0.271 4 P C -0.643 176.704 177.300 0.078 0.000 1.244 4 P CA -0.476 62.654 63.100 0.049 0.000 0.793 4 P CB 0.448 32.196 31.700 0.079 0.000 0.984 5 A N 0.989 123.863 122.820 0.089 0.000 2.425 5 A HA 0.425 4.746 4.320 0.000 0.000 0.249 5 A C -0.707 176.897 177.584 0.032 0.000 1.084 5 A CA -0.037 52.005 52.037 0.009 0.000 0.781 5 A CB -0.561 18.390 19.000 -0.083 0.000 1.019 5 A HN 0.516 nan 8.150 nan 0.000 0.490 6 F N 3.170 122.995 119.950 -0.208 0.000 2.536 6 F HA 0.441 4.968 4.527 0.000 0.000 0.322 6 F C -0.759 174.904 175.800 -0.229 0.000 1.144 6 F CA -0.661 57.248 58.000 -0.152 0.000 0.924 6 F CB 1.479 40.478 39.000 -0.002 0.000 1.181 6 F HN 0.617 nan 8.300 nan 0.000 0.438 7 H N 6.264 124.911 119.070 -0.705 0.000 2.685 7 H HA 0.316 4.872 4.556 0.000 0.000 0.286 7 H C -2.519 172.300 175.328 -0.848 0.000 1.102 7 H CA -2.299 53.411 56.048 -0.562 0.000 1.254 7 H CB 0.760 30.336 29.762 -0.309 0.000 1.397 7 H HN 0.347 nan 8.280 nan 0.000 0.473 8 P HA 0.003 nan 4.420 nan 0.000 0.265 8 P C 1.137 178.354 177.300 -0.138 0.000 1.193 8 P CA 1.126 64.071 63.100 -0.258 0.000 0.765 8 P CB 0.652 32.369 31.700 0.029 0.000 0.823 9 G N 1.266 110.029 108.800 -0.062 0.000 2.179 9 G HA2 -0.242 3.718 3.960 0.000 0.000 0.260 9 G HA3 -0.242 3.718 3.960 0.000 0.000 0.260 9 G C 0.021 174.893 174.900 -0.046 0.000 0.977 9 G CA -0.007 45.075 45.100 -0.029 0.000 0.641 9 G HN 0.555 nan 8.290 nan 0.000 0.533 10 E N -1.114 119.033 120.200 -0.088 0.000 2.320 10 E HA 0.662 5.012 4.350 0.000 0.000 0.264 10 E C -0.698 175.871 176.600 -0.051 0.000 0.923 10 E CA -1.212 55.149 56.400 -0.066 0.000 0.796 10 E CB 1.891 31.547 29.700 -0.075 0.000 1.262 10 E HN 0.143 nan 8.360 nan 0.000 0.428 11 L N 2.509 123.717 121.223 -0.025 0.000 2.315 11 L HA 0.214 4.554 4.340 0.000 0.000 0.283 11 L C -0.936 175.915 176.870 -0.033 0.000 1.089 11 L CA 0.087 54.925 54.840 -0.002 0.000 0.833 11 L CB 0.013 42.073 42.059 0.001 0.000 1.170 11 L HN 0.365 nan 8.230 nan 0.000 0.442 12 N N 4.925 123.613 118.700 -0.020 0.000 2.457 12 N HA 0.267 5.007 4.740 0.000 0.000 0.250 12 N C -1.159 174.178 175.510 -0.289 0.000 0.982 12 N CA -0.376 52.577 53.050 -0.162 0.000 0.941 12 N CB 1.940 40.423 38.487 -0.006 0.000 1.120 12 N HN 0.336 nan 8.380 nan 0.000 0.505 13 V N 3.829 123.520 119.914 -0.371 0.000 2.370 13 V HA 0.356 4.476 4.120 0.000 0.000 0.279 13 V C -0.772 175.087 176.094 -0.391 0.000 1.029 13 V CA -0.495 61.659 62.300 -0.245 0.000 0.870 13 V CB -0.080 31.687 31.823 -0.094 0.000 0.984 13 V HN 0.460 nan 8.190 nan 0.000 0.451 14 Y N 2.002 122.392 120.300 0.150 0.000 2.376 14 Y HA 0.417 4.967 4.550 0.000 0.000 0.340 14 Y C 1.100 177.154 175.900 0.256 0.000 0.965 14 Y CA -0.555 57.644 58.100 0.165 0.000 1.078 14 Y CB 2.405 40.944 38.460 0.132 0.000 1.193 14 Y HN 0.515 nan 8.280 nan 0.000 0.452 15 S N 1.115 117.005 115.700 0.317 0.000 2.497 15 S HA 0.256 4.726 4.470 0.000 0.000 0.221 15 S C 0.690 175.465 174.600 0.292 0.000 1.037 15 S CA 0.037 58.371 58.200 0.223 0.000 0.920 15 S CB 0.305 63.566 63.200 0.101 0.000 0.800 15 S HN 0.674 nan 8.310 nan 0.000 0.505 16 A N 2.588 125.571 122.820 0.273 0.000 2.362 16 A HA 0.516 4.836 4.320 0.000 0.000 0.276 16 A C -1.705 175.992 177.584 0.189 0.000 1.153 16 A CA -1.409 50.745 52.037 0.195 0.000 0.813 16 A CB 0.256 19.321 19.000 0.108 0.000 1.081 16 A HN 0.063 nan 8.150 nan 0.000 0.507 17 P HA -0.168 nan 4.420 nan 0.000 0.216 17 P C 1.750 178.945 177.300 -0.175 0.000 1.153 17 P CA 2.068 65.146 63.100 -0.037 0.000 0.858 17 P CB 0.202 31.920 31.700 0.030 0.000 0.789 18 G N -0.617 108.127 108.800 -0.092 0.000 2.432 18 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 18 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 18 G C 1.216 176.025 174.900 -0.151 0.000 1.135 18 G CA 0.862 45.895 45.100 -0.112 0.000 0.767 18 G HN 0.185 nan 8.290 nan 0.000 0.550 19 D N -0.123 120.199 120.400 -0.130 0.000 2.097 19 D HA -0.081 4.559 4.640 0.000 0.000 0.197 19 D C 2.581 178.618 176.300 -0.439 0.000 0.984 19 D CA 0.705 54.593 54.000 -0.187 0.000 0.826 19 D CB -0.608 40.184 40.800 -0.013 0.000 0.973 19 D HN 0.114 nan 8.370 nan 0.000 0.460 20 V N 0.607 120.234 119.914 -0.478 0.000 2.626 20 V HA -0.147 3.973 4.120 0.000 0.000 0.252 20 V C 2.110 177.906 176.094 -0.496 0.000 1.067 20 V CA 1.817 63.737 62.300 -0.634 0.000 1.081 20 V CB -0.383 31.028 31.823 -0.687 0.000 0.686 20 V HN 0.175 nan 8.190 nan 0.000 0.468 21 A N -0.391 122.186 122.820 -0.405 0.000 1.877 21 A HA -0.229 4.092 4.320 0.000 0.000 0.216 21 A C 1.985 179.417 177.584 -0.253 0.000 1.186 21 A CA 2.019 53.879 52.037 -0.296 0.000 0.620 21 A CB -0.730 18.132 19.000 -0.230 0.000 0.822 21 A HN 0.577 nan 8.150 nan 0.000 0.443 22 D N -0.325 119.928 120.400 -0.245 0.000 2.097 22 D HA -0.104 4.537 4.640 0.000 0.000 0.195 22 D C 2.096 178.255 176.300 -0.236 0.000 0.989 22 D CA 1.495 55.373 54.000 -0.204 0.000 0.827 22 D CB -0.425 40.273 40.800 -0.169 0.000 0.966 22 D HN 0.202 nan 8.370 nan 0.000 0.456 23 V N 0.535 120.245 119.914 -0.340 0.000 2.358 23 V HA -0.201 3.919 4.120 0.000 0.000 0.246 23 V C 2.579 178.465 176.094 -0.346 0.000 1.047 23 V CA 1.778 63.858 62.300 -0.367 0.000 1.035 23 V CB -0.540 30.946 31.823 -0.562 0.000 0.658 23 V HN 0.191 nan 8.190 nan 0.000 0.452 24 S N -0.231 115.272 115.700 -0.328 0.000 2.359 24 S HA -0.281 4.189 4.470 0.000 0.000 0.224 24 S C 2.232 176.708 174.600 -0.206 0.000 1.035 24 S CA 2.107 60.150 58.200 -0.262 0.000 1.018 24 S CB -0.322 62.741 63.200 -0.229 0.000 0.876 24 S HN 0.552 nan 8.310 nan 0.000 0.448 25 R N 0.395 120.785 120.500 -0.183 0.000 2.081 25 R HA -0.032 4.308 4.340 0.000 0.000 0.235 25 R C 2.415 178.637 176.300 -0.130 0.000 1.131 25 R CA 1.448 57.465 56.100 -0.138 0.000 0.960 25 R CB -0.700 29.526 30.300 -0.124 0.000 0.856 25 R HN 0.473 nan 8.270 nan 0.000 0.436 26 A N 0.862 123.592 122.820 -0.149 0.000 1.902 26 A HA -0.116 4.204 4.320 0.000 0.000 0.217 26 A C 2.184 179.684 177.584 -0.139 0.000 1.181 26 A CA 1.179 53.140 52.037 -0.127 0.000 0.623 26 A CB -0.517 18.409 19.000 -0.123 0.000 0.818 26 A HN 0.348 nan 8.150 nan 0.000 0.443 27 L N -1.383 119.714 121.223 -0.209 0.000 2.056 27 L HA -0.161 4.179 4.340 0.000 0.000 0.207 27 L C 2.758 179.545 176.870 -0.139 0.000 1.078 27 L CA 1.636 56.343 54.840 -0.221 0.000 0.749 27 L CB -0.415 41.422 42.059 -0.370 0.000 0.901 27 L HN 0.404 nan 8.230 nan 0.000 0.433 28 R N 0.706 121.130 120.500 -0.127 0.000 2.091 28 R HA -0.172 4.169 4.340 0.000 0.000 0.238 28 R C 2.171 178.432 176.300 -0.065 0.000 1.136 28 R CA 1.554 57.602 56.100 -0.086 0.000 0.959 28 R CB -0.431 29.820 30.300 -0.080 0.000 0.856 28 R HN 0.264 nan 8.270 nan 0.000 0.437 29 L N 0.122 121.305 121.223 -0.067 0.000 2.275 29 L HA -0.082 4.258 4.340 0.000 0.000 0.215 29 L C 1.925 178.772 176.870 -0.038 0.000 1.119 29 L CA 1.576 56.387 54.840 -0.048 0.000 0.790 29 L CB -0.560 41.471 42.059 -0.048 0.000 0.919 29 L HN 0.461 nan 8.230 nan 0.000 0.443 30 T N -3.692 110.835 114.554 -0.044 0.000 3.148 30 T HA 0.199 4.549 4.350 0.000 0.000 0.253 30 T C 1.280 175.970 174.700 -0.018 0.000 1.134 30 T CA 0.465 62.549 62.100 -0.026 0.000 1.051 30 T CB 0.352 69.206 68.868 -0.024 0.000 0.959 30 T HN 0.453 nan 8.240 nan 0.000 0.525 31 G N 1.248 110.034 108.800 -0.024 0.000 2.141 31 G HA2 -0.147 3.813 3.960 0.000 0.000 0.195 31 G HA3 -0.147 3.813 3.960 0.000 0.000 0.195 31 G C -0.111 174.781 174.900 -0.013 0.000 1.012 31 G CA -0.630 44.462 45.100 -0.014 0.000 0.696 31 G HN 0.592 nan 8.290 nan 0.000 0.508 32 R N -0.472 120.011 120.500 -0.028 0.000 2.778 32 R HA 0.651 4.992 4.340 0.000 0.000 0.277 32 R C -0.339 175.944 176.300 -0.027 0.000 0.977 32 R CA -0.954 55.130 56.100 -0.026 0.000 0.950 32 R CB 1.186 31.458 30.300 -0.047 0.000 1.165 32 R HN 0.086 nan 8.270 nan 0.000 0.474 33 R N 1.328 121.822 120.500 -0.011 0.000 2.343 33 R HA 0.304 4.644 4.340 0.000 0.000 0.320 33 R C -0.579 175.722 176.300 0.003 0.000 0.956 33 R CA -0.814 55.286 56.100 -0.000 0.000 0.836 33 R CB 1.578 31.890 30.300 0.020 0.000 1.151 33 R HN 0.294 nan 8.270 nan 0.000 0.450 34 V N 5.328 125.236 119.914 -0.009 0.000 2.455 34 V HA 0.212 4.332 4.120 0.000 0.000 0.273 34 V C 0.540 176.662 176.094 0.046 0.000 1.045 34 V CA 0.028 62.323 62.300 -0.008 0.000 0.976 34 V CB 0.891 32.688 31.823 -0.044 0.000 0.993 34 V HN 0.506 nan 8.190 nan 0.000 0.475 35 M N 6.297 125.940 119.600 0.070 0.000 2.227 35 M HA 0.490 4.970 4.480 0.000 0.000 0.335 35 M C -0.870 175.505 176.300 0.126 0.000 1.053 35 M CA -0.801 54.601 55.300 0.170 0.000 0.973 35 M CB 1.359 34.033 32.600 0.124 0.000 1.623 35 M HN 0.492 nan 8.290 nan 0.000 0.434 36 L N 4.557 125.888 121.223 0.181 0.000 2.307 36 L HA 0.663 5.003 4.340 0.000 0.000 0.284 36 L C -1.086 175.853 176.870 0.115 0.000 1.023 36 L CA -0.380 54.525 54.840 0.109 0.000 0.810 36 L CB 1.562 43.662 42.059 0.069 0.000 1.231 36 L HN 0.475 nan 8.230 nan 0.000 0.423 37 V N 6.859 126.797 119.914 0.040 0.000 2.305 37 V HA 0.415 4.535 4.120 0.000 0.000 0.275 37 V C -2.288 173.793 176.094 -0.022 0.000 1.020 37 V CA -1.322 60.968 62.300 -0.016 0.000 0.811 37 V CB 1.157 32.965 31.823 -0.024 0.000 1.031 37 V HN 0.710 nan 8.190 nan 0.000 0.439 38 P HA 0.397 nan 4.420 nan 0.000 0.282 38 P C -0.118 177.235 177.300 0.089 0.000 1.262 38 P CA 0.216 63.333 63.100 0.030 0.000 0.773 38 P CB 0.995 32.735 31.700 0.066 0.000 0.879 39 T N -0.349 114.273 114.554 0.114 0.000 2.841 39 T HA 0.558 4.908 4.350 0.000 0.000 0.296 39 T C 0.149 174.906 174.700 0.095 0.000 1.166 39 T CA -0.819 61.348 62.100 0.112 0.000 1.007 39 T CB 1.112 69.980 68.868 0.000 0.000 1.253 39 T HN 0.137 nan 8.240 nan 0.000 0.511 40 M N 1.482 121.131 119.600 0.082 0.000 2.778 40 M HA 0.382 4.862 4.480 0.000 0.000 0.359 40 M C 1.067 177.439 176.300 0.120 0.000 1.216 40 M CA -0.038 55.288 55.300 0.044 0.000 0.935 40 M CB -0.023 32.518 32.600 -0.099 0.000 1.330 40 M HN 1.270 nan 8.290 nan 0.000 0.516 41 G N 1.369 110.181 108.800 0.022 0.000 2.698 41 G HA2 -0.069 3.891 3.960 0.000 0.000 0.233 41 G HA3 -0.069 3.891 3.960 0.000 0.000 0.233 41 G C 0.216 175.108 174.900 -0.014 0.000 1.352 41 G CA -0.127 44.971 45.100 -0.003 0.000 0.879 41 G HN 1.183 nan 8.290 nan 0.000 0.567 42 A N -2.032 120.789 122.820 0.001 0.000 2.667 42 A HA -0.023 4.297 4.320 0.000 0.000 0.298 42 A C 0.758 178.307 177.584 -0.058 0.000 1.483 42 A CA 1.716 53.761 52.037 0.013 0.000 0.738 42 A CB -2.059 16.970 19.000 0.048 0.000 1.067 42 A HN 1.886 nan 8.150 nan 0.000 0.451 43 L N 0.826 121.945 121.223 -0.173 0.000 2.456 43 L HA 0.561 4.901 4.340 0.000 0.000 0.272 43 L C 0.902 177.819 176.870 0.077 0.000 1.189 43 L CA 0.214 54.893 54.840 -0.268 0.000 0.846 43 L CB 0.310 42.241 42.059 -0.213 0.000 1.111 43 L HN 0.841 nan 8.230 nan 0.000 0.475 44 H N -0.850 118.475 119.070 0.426 0.000 2.960 44 H HA 0.362 4.918 4.556 0.000 0.000 0.303 44 H C 0.160 175.602 175.328 0.190 0.000 1.412 44 H CA -0.967 55.220 56.048 0.233 0.000 1.227 44 H CB 0.443 30.310 29.762 0.175 0.000 1.912 44 H HN 0.312 nan 8.280 nan 0.000 0.583 45 E N 0.430 120.841 120.200 0.351 0.000 2.219 45 E HA -0.131 4.219 4.350 0.000 0.000 0.198 45 E C 2.079 178.806 176.600 0.211 0.000 0.998 45 E CA 1.382 57.910 56.400 0.214 0.000 0.818 45 E CB -0.771 29.011 29.700 0.136 0.000 0.741 45 E HN 0.857 nan 8.360 nan 0.000 0.477 46 G N 0.533 109.565 108.800 0.386 0.000 2.418 46 G HA2 -0.274 3.686 3.960 0.000 0.000 0.217 46 G HA3 -0.274 3.686 3.960 0.000 0.000 0.217 46 G C 1.212 176.082 174.900 -0.049 0.000 1.158 46 G CA 1.111 46.305 45.100 0.157 0.000 0.771 46 G HN 0.381 nan 8.290 nan 0.000 0.545 47 H N 0.133 119.175 119.070 -0.047 0.000 2.423 47 H HA 0.137 4.693 4.556 0.000 0.000 0.297 47 H C 2.547 177.861 175.328 -0.023 0.000 1.075 47 H CA 0.824 56.831 56.048 -0.069 0.000 1.342 47 H CB -0.103 29.569 29.762 -0.151 0.000 1.395 47 H HN 0.241 nan 8.280 nan 0.000 0.530 48 L N -0.007 121.284 121.223 0.113 0.000 2.201 48 L HA -0.100 4.240 4.340 0.000 0.000 0.212 48 L C 2.637 179.528 176.870 0.035 0.000 1.105 48 L CA 0.728 55.607 54.840 0.064 0.000 0.775 48 L CB -0.500 41.599 42.059 0.067 0.000 0.913 48 L HN 0.362 nan 8.230 nan 0.000 0.440 49 A N 0.002 122.849 122.820 0.045 0.000 1.969 49 A HA -0.144 4.176 4.320 0.000 0.000 0.218 49 A C 2.139 179.731 177.584 0.014 0.000 1.169 49 A CA 1.222 53.280 52.037 0.035 0.000 0.635 49 A CB -0.359 18.673 19.000 0.054 0.000 0.810 49 A HN 0.242 nan 8.150 nan 0.000 0.445 50 L N -0.611 120.623 121.223 0.017 0.000 2.056 50 L HA -0.094 4.246 4.340 0.000 0.000 0.207 50 L C 2.594 179.356 176.870 -0.179 0.000 1.078 50 L CA 1.281 56.112 54.840 -0.014 0.000 0.749 50 L CB -0.915 41.169 42.059 0.041 0.000 0.901 50 L HN 0.197 nan 8.230 nan 0.000 0.433 51 V N -0.496 119.351 119.914 -0.111 0.000 2.343 51 V HA -0.308 3.812 4.120 0.000 0.000 0.247 51 V C 2.665 178.657 176.094 -0.171 0.000 1.051 51 V CA 1.695 63.907 62.300 -0.147 0.000 1.036 51 V CB -0.505 31.284 31.823 -0.056 0.000 0.654 51 V HN 0.413 nan 8.190 nan 0.000 0.451 52 R N -0.023 120.415 120.500 -0.103 0.000 2.092 52 R HA -0.068 4.272 4.340 0.000 0.000 0.231 52 R C 2.396 178.630 176.300 -0.110 0.000 1.119 52 R CA 1.355 57.408 56.100 -0.079 0.000 0.970 52 R CB -0.563 29.721 30.300 -0.027 0.000 0.864 52 R HN 0.538 nan 8.270 nan 0.000 0.440 53 A N 1.133 123.867 122.820 -0.143 0.000 1.933 53 A HA -0.085 4.235 4.320 0.000 0.000 0.218 53 A C 2.330 179.727 177.584 -0.312 0.000 1.175 53 A CA 1.629 53.598 52.037 -0.113 0.000 0.628 53 A CB -0.575 18.446 19.000 0.035 0.000 0.814 53 A HN 0.386 nan 8.150 nan 0.000 0.444 54 A N -0.337 122.021 122.820 -0.771 0.000 1.898 54 A HA -0.111 4.209 4.320 0.000 0.000 0.216 54 A C 2.116 179.531 177.584 -0.283 0.000 1.181 54 A CA 1.828 53.344 52.037 -0.868 0.000 0.620 54 A CB -0.405 17.996 19.000 -0.997 0.000 0.819 54 A HN 0.517 nan 8.150 nan 0.000 0.442 55 K N 0.276 120.554 120.400 -0.203 0.000 2.148 55 K HA -0.178 4.142 4.320 0.000 0.000 0.204 55 K C 2.110 178.685 176.600 -0.042 0.000 1.050 55 K CA 1.404 57.638 56.287 -0.089 0.000 0.942 55 K CB -0.134 32.328 32.500 -0.065 0.000 0.724 55 K HN 0.623 nan 8.250 nan 0.000 0.446 56 R N -0.077 120.400 120.500 -0.038 0.000 2.280 56 R HA 0.036 4.376 4.340 0.000 0.000 0.207 56 R C 0.180 176.493 176.300 0.023 0.000 1.043 56 R CA 0.284 56.384 56.100 0.000 0.000 1.006 56 R CB -0.372 29.935 30.300 0.011 0.000 0.885 56 R HN -0.135 nan 8.270 nan 0.000 0.467 57 V N 3.761 123.695 119.914 0.034 0.000 2.485 57 V HA 0.109 4.229 4.120 0.000 0.000 0.287 57 V C -1.986 174.131 176.094 0.039 0.000 1.022 57 V CA -1.542 60.792 62.300 0.058 0.000 1.067 57 V CB 0.715 32.597 31.823 0.098 0.000 0.967 57 V HN 0.149 nan 8.190 nan 0.000 0.479 58 P HA 0.168 nan 4.420 nan 0.000 0.262 58 P C 0.964 178.279 177.300 0.026 0.000 1.182 58 P CA 1.450 64.566 63.100 0.027 0.000 0.761 58 P CB 0.488 32.203 31.700 0.025 0.000 0.795 59 G N 2.046 110.860 108.800 0.023 0.000 2.179 59 G HA2 -0.261 3.699 3.960 0.000 0.000 0.260 59 G HA3 -0.261 3.699 3.960 0.000 0.000 0.260 59 G C 0.375 175.287 174.900 0.019 0.000 0.977 59 G CA 0.240 45.352 45.100 0.020 0.000 0.641 59 G HN 0.798 nan 8.290 nan 0.000 0.533 60 S N -1.038 114.675 115.700 0.023 0.000 2.563 60 S HA 0.500 4.970 4.470 0.000 0.000 0.284 60 S C 0.184 174.796 174.600 0.019 0.000 1.331 60 S CA 0.203 58.416 58.200 0.020 0.000 1.047 60 S CB 2.263 65.471 63.200 0.013 0.000 0.859 60 S HN 1.723 nan 8.310 nan 0.000 0.514 61 V N 3.875 123.795 119.914 0.010 0.000 2.525 61 V HA 0.535 4.655 4.120 0.000 0.000 0.299 61 V C -0.825 175.276 176.094 0.013 0.000 1.034 61 V CA -0.721 61.590 62.300 0.018 0.000 0.863 61 V CB 1.736 33.535 31.823 -0.039 0.000 0.999 61 V HN 0.924 nan 8.190 nan 0.000 0.423 62 V N 7.364 127.294 119.914 0.027 0.000 2.407 62 V HA 0.466 4.587 4.120 0.000 0.000 0.278 62 V C -0.044 176.076 176.094 0.043 0.000 1.037 62 V CA -0.411 61.893 62.300 0.008 0.000 0.900 62 V CB 1.601 33.408 31.823 -0.027 0.000 0.983 62 V HN 0.650 nan 8.190 nan 0.000 0.459 63 V N 6.055 125.993 119.914 0.040 0.000 2.357 63 V HA 0.391 4.511 4.120 0.000 0.000 0.284 63 V C -0.129 176.012 176.094 0.079 0.000 1.018 63 V CA -0.507 61.837 62.300 0.074 0.000 0.841 63 V CB 1.783 33.636 31.823 0.050 0.000 0.991 63 V HN 0.613 nan 8.190 nan 0.000 0.437 64 V N 4.918 124.891 119.914 0.097 0.000 2.370 64 V HA 0.452 4.572 4.120 0.000 0.000 0.283 64 V C 0.403 176.577 176.094 0.134 0.000 1.023 64 V CA -0.370 61.980 62.300 0.083 0.000 0.857 64 V CB 1.992 33.844 31.823 0.050 0.000 0.985 64 V HN 0.979 nan 8.190 nan 0.000 0.443 65 S N 5.941 121.728 115.700 0.145 0.000 2.541 65 S HA 0.762 5.232 4.470 0.000 0.000 0.283 65 S C -0.634 174.024 174.600 0.097 0.000 1.196 65 S CA -0.631 57.672 58.200 0.173 0.000 1.062 65 S CB 1.258 64.607 63.200 0.249 0.000 1.009 65 S HN 0.513 nan 8.310 nan 0.000 0.502 66 I N 3.396 123.997 120.570 0.052 0.000 2.466 66 I HA 0.470 4.640 4.170 0.000 0.000 0.279 66 I C -1.358 174.824 176.117 0.108 0.000 1.033 66 I CA -0.403 60.930 61.300 0.056 0.000 1.123 66 I CB 1.031 39.049 38.000 0.029 0.000 1.237 66 I HN 0.694 nan 8.210 nan 0.000 0.460 67 F N 6.915 126.829 119.950 -0.059 0.000 2.689 67 F HA 0.424 4.952 4.527 0.000 0.000 0.332 67 F C -1.084 174.710 175.800 -0.009 0.000 1.209 67 F CA -0.761 57.201 58.000 -0.063 0.000 1.028 67 F CB 1.371 40.312 39.000 -0.099 0.000 1.291 67 F HN -0.028 nan 8.300 nan 0.000 0.500 68 V N 5.490 125.097 119.914 -0.510 0.000 2.370 68 V HA 0.111 4.231 4.120 0.000 0.000 0.257 68 V C 0.058 175.601 176.094 -0.918 0.000 1.064 68 V CA -0.374 61.623 62.300 -0.504 0.000 0.975 68 V CB 0.332 31.951 31.823 -0.340 0.000 1.067 68 V HN 0.662 nan 8.190 nan 0.000 0.485 69 N N 7.771 126.106 118.700 -0.608 0.000 2.402 69 N HA 0.250 4.990 4.740 0.000 0.000 0.252 69 N C -1.593 173.921 175.510 0.008 0.000 1.118 69 N CA -1.846 50.956 53.050 -0.413 0.000 0.945 69 N CB 1.578 40.085 38.487 0.035 0.000 1.147 69 N HN 0.209 nan 8.380 nan 0.000 0.495 70 P HA -0.154 nan 4.420 nan 0.000 0.218 70 P C 1.432 178.783 177.300 0.085 0.000 1.148 70 P CA 1.083 64.178 63.100 -0.007 0.000 0.822 70 P CB 0.129 31.758 31.700 -0.118 0.000 0.784 71 M N -0.149 119.454 119.600 0.005 0.000 2.279 71 M HA -0.187 4.293 4.480 0.000 0.000 0.264 71 M C 1.675 177.990 176.300 0.026 0.000 1.062 71 M CA 1.628 56.916 55.300 -0.020 0.000 1.099 71 M CB -0.288 32.289 32.600 -0.039 0.000 1.394 71 M HN -0.016 nan 8.290 nan 0.000 0.426 72 Q N -0.980 118.843 119.800 0.037 0.000 2.280 72 Q HA 0.120 4.461 4.340 0.000 0.000 0.201 72 Q C -0.567 175.381 176.000 -0.087 0.000 0.890 72 Q CA -0.203 55.552 55.803 -0.079 0.000 0.947 72 Q CB 0.000 28.599 28.738 -0.233 0.000 1.081 72 Q HN 0.276 nan 8.270 nan 0.000 0.502 73 F N 1.124 121.067 119.950 -0.013 0.000 2.399 73 F HA 0.548 5.076 4.527 0.000 0.000 0.328 73 F C 1.319 177.106 175.800 -0.021 0.000 1.084 73 F CA -0.404 57.584 58.000 -0.020 0.000 1.053 73 F CB 0.952 39.919 39.000 -0.055 0.000 1.209 73 F HN 0.045 nan 8.300 nan 0.000 0.502 74 G N 0.539 109.424 108.800 0.143 0.000 2.664 74 G HA2 0.400 4.360 3.960 0.000 0.000 0.242 74 G HA3 0.400 4.360 3.960 0.000 0.000 0.242 74 G C -0.204 174.737 174.900 0.068 0.000 1.225 74 G CA -0.182 44.959 45.100 0.068 0.000 0.849 74 G HN 0.901 nan 8.290 nan 0.000 0.581 80 D N 1.469 121.760 120.400 -0.181 0.000 2.263 80 D HA 0.007 4.648 4.640 0.000 0.000 0.208 80 D C 1.642 177.929 176.300 -0.022 0.000 0.971 80 D CA 1.241 55.189 54.000 -0.087 0.000 0.867 80 D CB 0.125 40.888 40.800 -0.062 0.000 0.929 80 D HN 0.500 nan 8.370 nan 0.000 0.492 81 A N -0.046 122.774 122.820 0.000 0.000 2.218 81 A HA -0.037 4.283 4.320 0.000 0.000 0.209 81 A C 0.631 178.261 177.584 0.076 0.000 1.168 81 A CA -0.309 51.753 52.037 0.042 0.000 0.804 81 A CB -0.440 18.585 19.000 0.041 0.000 0.834 81 A HN 0.151 nan 8.150 nan 0.000 0.482 82 Y N 1.487 121.785 120.300 -0.002 0.000 2.526 82 Y HA 0.303 4.853 4.550 0.000 0.000 0.330 82 Y C -2.239 173.700 175.900 0.065 0.000 1.156 82 Y CA -2.057 56.086 58.100 0.071 0.000 1.419 82 Y CB 0.284 38.794 38.460 0.084 0.000 1.250 82 Y HN 0.100 nan 8.280 nan 0.000 0.540 83 P HA 0.087 nan 4.420 nan 0.000 0.262 83 P C -1.276 176.050 177.300 0.044 0.000 1.182 83 P CA 0.553 63.576 63.100 -0.129 0.000 0.761 83 P CB 0.376 31.955 31.700 -0.203 0.000 0.795 84 R N 1.736 122.268 120.500 0.054 0.000 2.507 84 R HA 0.397 4.737 4.340 0.000 0.000 0.298 84 R C -0.604 175.718 176.300 0.038 0.000 1.087 84 R CA -0.442 55.701 56.100 0.072 0.000 0.917 84 R CB 1.213 31.554 30.300 0.069 0.000 1.173 84 R HN 0.401 nan 8.270 nan 0.000 0.472 85 T N -0.499 114.075 114.554 0.034 0.000 3.410 85 T HA 0.253 4.603 4.350 0.000 0.000 0.328 85 T C -2.284 172.425 174.700 0.017 0.000 1.567 85 T CA -1.864 60.247 62.100 0.019 0.000 1.626 85 T CB 1.284 70.160 68.868 0.015 0.000 0.939 85 T HN 0.098 nan 8.240 nan 0.000 0.656 86 P HA -0.129 nan 4.420 nan 0.000 0.213 86 P C 0.896 178.201 177.300 0.009 0.000 1.170 86 P CA 1.444 64.552 63.100 0.015 0.000 0.902 86 P CB 0.068 31.778 31.700 0.016 0.000 0.789 87 D N -1.021 119.383 120.400 0.007 0.000 2.117 87 D HA -0.187 4.453 4.640 0.000 0.000 0.197 87 D C 1.837 178.139 176.300 0.004 0.000 0.987 87 D CA 1.135 55.138 54.000 0.004 0.000 0.829 87 D CB -0.828 39.974 40.800 0.003 0.000 0.961 87 D HN 0.239 nan 8.370 nan 0.000 0.460 88 D N 0.291 120.694 120.400 0.005 0.000 2.149 88 D HA -0.145 4.495 4.640 0.000 0.000 0.201 88 D C 1.190 177.493 176.300 0.005 0.000 0.972 88 D CA 0.854 54.858 54.000 0.006 0.000 0.835 88 D CB 0.111 40.917 40.800 0.009 0.000 0.966 88 D HN 0.014 nan 8.370 nan 0.000 0.476 89 D N 0.636 121.036 120.400 0.001 0.000 2.092 89 D HA -0.126 4.514 4.640 0.000 0.000 0.193 89 D C 2.344 178.642 176.300 -0.003 0.000 0.994 89 D CA 0.600 54.595 54.000 -0.009 0.000 0.828 89 D CB -0.427 40.364 40.800 -0.015 0.000 0.963 89 D HN 0.330 nan 8.370 nan 0.000 0.450 90 L N 0.541 121.765 121.223 0.002 0.000 2.131 90 L HA -0.115 4.225 4.340 0.000 0.000 0.210 90 L C 2.507 179.379 176.870 0.003 0.000 1.092 90 L CA 0.965 55.807 54.840 0.004 0.000 0.759 90 L CB -0.488 41.573 42.059 0.003 0.000 0.903 90 L HN -0.030 nan 8.230 nan 0.000 0.435 91 A N -0.292 122.529 122.820 0.003 0.000 1.898 91 A HA -0.214 4.107 4.320 0.000 0.000 0.216 91 A C 2.276 179.864 177.584 0.006 0.000 1.181 91 A CA 1.347 53.385 52.037 0.003 0.000 0.620 91 A CB -0.365 18.637 19.000 0.003 0.000 0.819 91 A HN 0.459 nan 8.150 nan 0.000 0.442 92 Q N -0.441 119.364 119.800 0.008 0.000 2.079 92 Q HA -0.065 4.275 4.340 0.000 0.000 0.200 92 Q C 2.101 178.108 176.000 0.011 0.000 0.974 92 Q CA 1.322 57.132 55.803 0.013 0.000 0.840 92 Q CB -0.309 28.439 28.738 0.016 0.000 0.898 92 Q HN 0.682 nan 8.270 nan 0.000 0.430 93 L N 0.116 121.345 121.223 0.009 0.000 2.046 93 L HA -0.183 4.157 4.340 0.000 0.000 0.208 93 L C 2.649 179.526 176.870 0.012 0.000 1.077 93 L CA 1.108 55.955 54.840 0.011 0.000 0.747 93 L CB -0.437 41.631 42.059 0.015 0.000 0.896 93 L HN 0.186 nan 8.230 nan 0.000 0.432 94 R N 0.414 120.920 120.500 0.009 0.000 2.081 94 R HA -0.177 4.163 4.340 0.000 0.000 0.235 94 R C 2.341 178.644 176.300 0.005 0.000 1.131 94 R CA 1.497 57.600 56.100 0.005 0.000 0.960 94 R CB -0.243 30.056 30.300 -0.001 0.000 0.856 94 R HN 0.345 nan 8.270 nan 0.000 0.436 95 A N 0.643 123.466 122.820 0.006 0.000 2.019 95 A HA -0.111 4.209 4.320 0.000 0.000 0.219 95 A C 1.581 179.169 177.584 0.008 0.000 1.164 95 A CA 1.285 53.326 52.037 0.007 0.000 0.644 95 A CB -0.164 18.841 19.000 0.009 0.000 0.805 95 A HN 0.309 nan 8.150 nan 0.000 0.449 96 E N -1.238 118.967 120.200 0.009 0.000 2.489 96 E HA 0.167 4.517 4.350 0.000 0.000 0.193 96 E C 1.199 177.802 176.600 0.006 0.000 1.057 96 E CA 0.637 57.041 56.400 0.006 0.000 0.866 96 E CB -0.153 29.549 29.700 0.004 0.000 0.916 96 E HN 0.771 nan 8.360 nan 0.000 0.500 97 G N 1.235 110.040 108.800 0.009 0.000 2.143 97 G HA2 -0.281 3.679 3.960 0.000 0.000 0.248 97 G HA3 -0.281 3.679 3.960 0.000 0.000 0.248 97 G C 0.433 175.348 174.900 0.025 0.000 0.991 97 G CA 0.361 45.469 45.100 0.014 0.000 0.689 97 G HN 0.182 nan 8.290 nan 0.000 0.522 98 V N 0.351 120.280 119.914 0.025 0.000 2.585 98 V HA 0.188 4.308 4.120 0.000 0.000 0.296 98 V C 1.438 177.575 176.094 0.072 0.000 1.035 98 V CA 1.057 63.382 62.300 0.041 0.000 1.084 98 V CB 1.333 33.176 31.823 0.032 0.000 0.953 98 V HN 0.532 nan 8.190 nan 0.000 0.483 99 E N 4.108 124.381 120.200 0.122 0.000 2.400 99 E HA 0.278 4.629 4.350 0.000 0.000 0.195 99 E C -0.138 176.628 176.600 0.277 0.000 1.012 99 E CA 0.417 56.935 56.400 0.196 0.000 0.875 99 E CB 0.495 30.395 29.700 0.334 0.000 0.859 99 E HN 0.604 nan 8.360 nan 0.000 0.498 100 I N 0.739 121.448 120.570 0.232 0.000 2.534 100 I HA 0.418 4.588 4.170 0.000 0.000 0.288 100 I C -1.083 175.155 176.117 0.202 0.000 1.077 100 I CA -0.919 60.544 61.300 0.272 0.000 1.051 100 I CB 2.097 40.272 38.000 0.291 0.000 1.234 100 I HN -0.153 nan 8.210 nan 0.000 0.425 101 A N 5.935 128.876 122.820 0.203 0.000 2.330 101 A HA 0.732 5.052 4.320 0.000 0.000 0.313 101 A C -1.392 176.369 177.584 0.295 0.000 1.124 101 A CA -0.358 51.789 52.037 0.183 0.000 0.774 101 A CB 1.112 20.172 19.000 0.099 0.000 1.198 101 A HN 0.533 nan 8.150 nan 0.000 0.465 102 F N 3.656 123.671 119.950 0.108 0.000 2.375 102 F HA 0.555 5.082 4.527 0.000 0.000 0.361 102 F C 0.446 176.294 175.800 0.080 0.000 1.117 102 F CA -0.781 57.283 58.000 0.106 0.000 1.037 102 F CB 1.665 40.708 39.000 0.070 0.000 1.192 102 F HN 0.448 nan 8.300 nan 0.000 0.452 103 T N 5.566 120.041 114.554 -0.132 0.000 3.427 103 T HA 0.431 4.781 4.350 0.000 0.000 0.306 103 T C -2.873 171.658 174.700 -0.281 0.000 1.733 103 T CA -1.760 60.220 62.100 -0.200 0.000 1.599 103 T CB 0.293 69.144 68.868 -0.027 0.000 0.964 103 T HN 0.378 nan 8.240 nan 0.000 0.701 104 P HA 0.267 nan 4.420 nan 0.000 0.274 104 P C 0.347 177.559 177.300 -0.146 0.000 1.246 104 P CA -0.077 62.757 63.100 -0.444 0.000 0.795 104 P CB 0.992 32.202 31.700 -0.817 0.000 1.006 105 T N -2.631 111.895 114.554 -0.046 0.000 2.881 105 T HA 0.197 4.547 4.350 0.000 0.000 0.278 105 T C 1.378 176.190 174.700 0.186 0.000 0.982 105 T CA -0.233 61.926 62.100 0.099 0.000 0.989 105 T CB -0.241 68.669 68.868 0.070 0.000 1.058 105 T HN 0.296 nan 8.240 nan 0.000 0.529 106 T N 1.195 115.958 114.554 0.348 0.000 2.746 106 T HA -0.020 4.330 4.350 0.000 0.000 0.267 106 T C 2.365 177.237 174.700 0.286 0.000 1.039 106 T CA 1.386 63.766 62.100 0.466 0.000 1.142 106 T CB -0.833 68.231 68.868 0.328 0.000 0.866 106 T HN 0.802 nan 8.240 nan 0.000 0.444 107 A N 1.224 124.145 122.820 0.168 0.000 1.972 107 A HA 0.165 4.485 4.320 0.000 0.000 0.219 107 A C 2.560 180.187 177.584 0.073 0.000 1.169 107 A CA 1.739 53.848 52.037 0.120 0.000 0.635 107 A CB -0.860 18.188 19.000 0.080 0.000 0.810 107 A HN 0.510 nan 8.150 nan 0.000 0.446 108 A N -1.280 121.557 122.820 0.029 0.000 1.929 108 A HA 0.026 4.346 4.320 0.000 0.000 0.216 108 A C 2.118 179.642 177.584 -0.100 0.000 1.176 108 A CA 1.629 53.653 52.037 -0.022 0.000 0.628 108 A CB -0.345 18.640 19.000 -0.024 0.000 0.816 108 A HN 0.404 nan 8.150 nan 0.000 0.444 109 M N -1.794 117.683 119.600 -0.207 0.000 2.236 109 M HA 0.070 4.550 4.480 0.000 0.000 0.266 109 M C 0.009 175.999 176.300 -0.516 0.000 1.070 109 M CA 1.109 56.130 55.300 -0.464 0.000 1.137 109 M CB -0.812 31.289 32.600 -0.831 0.000 1.378 109 M HN 0.470 nan 8.290 nan 0.000 0.426 110 Y N 0.286 120.603 120.300 0.029 0.000 2.553 110 Y HA 0.251 4.801 4.550 0.000 0.000 0.369 110 Y C -1.418 174.504 175.900 0.037 0.000 0.964 110 Y CA -1.758 56.372 58.100 0.049 0.000 1.156 110 Y CB -0.135 38.376 38.460 0.085 0.000 1.218 110 Y HN 0.149 nan 8.280 nan 0.000 0.630 111 P HA -0.152 nan 4.420 nan 0.000 0.221 111 P C 0.113 177.460 177.300 0.079 0.000 1.145 111 P CA 1.557 64.702 63.100 0.074 0.000 0.795 111 P CB 0.542 32.262 31.700 0.034 0.000 0.775 112 D N -0.597 119.861 120.400 0.095 0.000 2.593 112 D HA 0.253 4.893 4.640 0.000 0.000 0.241 112 D C 1.219 177.578 176.300 0.098 0.000 1.257 112 D CA 0.268 54.315 54.000 0.079 0.000 0.828 112 D CB 0.839 41.676 40.800 0.061 0.000 1.049 112 D HN 0.107 nan 8.370 nan 0.000 0.490 113 G N 1.389 110.269 108.800 0.133 0.000 2.645 113 G HA2 -0.290 3.670 3.960 0.000 0.000 0.246 113 G HA3 -0.290 3.670 3.960 0.000 0.000 0.246 113 G C -0.204 174.768 174.900 0.121 0.000 1.322 113 G CA -0.677 44.485 45.100 0.103 0.000 0.898 113 G HN 0.284 nan 8.290 nan 0.000 0.573 114 L N 1.216 122.457 121.223 0.030 0.000 2.283 114 L HA 0.533 4.874 4.340 0.000 0.000 0.287 114 L C 1.365 178.269 176.870 0.057 0.000 1.073 114 L CA -0.110 54.750 54.840 0.033 0.000 0.822 114 L CB 1.174 43.208 42.059 -0.042 0.000 1.186 114 L HN 0.811 nan 8.230 nan 0.000 0.436 115 R N 1.337 121.890 120.500 0.087 0.000 2.420 115 R HA 0.264 4.604 4.340 0.000 0.000 0.126 115 R C -0.026 176.310 176.300 0.060 0.000 1.871 115 R CA -0.204 55.932 56.100 0.061 0.000 1.558 115 R CB 0.492 30.827 30.300 0.059 0.000 1.338 115 R HN 0.490 nan 8.270 nan 0.000 0.471 116 T N 1.892 116.483 114.554 0.062 0.000 2.851 116 T HA 0.292 4.643 4.350 0.000 0.000 0.298 116 T C -0.174 174.574 174.700 0.080 0.000 0.977 116 T CA -0.013 62.118 62.100 0.052 0.000 1.126 116 T CB 1.226 70.111 68.868 0.029 0.000 0.916 116 T HN 0.575 nan 8.240 nan 0.000 0.529 117 T N -0.967 113.634 114.554 0.078 0.000 2.812 117 T HA 0.654 5.004 4.350 0.000 0.000 0.294 117 T C -0.624 174.144 174.700 0.114 0.000 1.159 117 T CA -0.857 61.305 62.100 0.105 0.000 1.008 117 T CB 0.976 69.902 68.868 0.096 0.000 1.289 117 T HN 0.263 nan 8.240 nan 0.000 0.514 118 V N 1.698 121.695 119.914 0.139 0.000 2.439 118 V HA 0.476 4.596 4.120 0.000 0.000 0.282 118 V C 0.079 176.246 176.094 0.121 0.000 1.039 118 V CA -0.598 61.810 62.300 0.180 0.000 0.913 118 V CB 1.247 33.197 31.823 0.211 0.000 0.983 118 V HN 0.966 nan 8.190 nan 0.000 0.460 119 Q N 6.042 125.914 119.800 0.120 0.000 2.400 119 Q HA 0.420 4.760 4.340 0.000 0.000 0.255 119 Q C -2.437 173.581 176.000 0.029 0.000 1.008 119 Q CA -1.553 54.292 55.803 0.070 0.000 0.841 119 Q CB 1.494 30.272 28.738 0.067 0.000 1.220 119 Q HN 0.564 nan 8.270 nan 0.000 0.474 120 P HA 0.161 nan 4.420 nan 0.000 0.273 120 P C -0.052 177.219 177.300 -0.048 0.000 1.250 120 P CA -0.313 62.758 63.100 -0.048 0.000 0.793 120 P CB 0.548 32.233 31.700 -0.025 0.000 1.011 121 G N 1.010 109.757 108.800 -0.088 0.000 2.653 121 G HA2 0.177 4.138 3.960 0.000 0.000 0.265 121 G HA3 0.177 4.138 3.960 0.000 0.000 0.265 121 G C -1.408 173.459 174.900 -0.056 0.000 1.237 121 G CA -0.812 44.244 45.100 -0.073 0.000 0.946 121 G HN 0.365 nan 8.290 nan 0.000 0.522 122 P HA -0.136 nan 4.420 nan 0.000 0.221 122 P C 1.935 179.210 177.300 -0.043 0.000 1.145 122 P CA 0.488 63.568 63.100 -0.033 0.000 0.795 122 P CB 0.140 31.822 31.700 -0.031 0.000 0.775 123 L N 0.247 121.425 121.223 -0.076 0.000 2.187 123 L HA -0.047 4.294 4.340 0.000 0.000 0.213 123 L C 2.308 179.124 176.870 -0.091 0.000 1.100 123 L CA 1.724 56.503 54.840 -0.101 0.000 0.765 123 L CB -1.401 40.567 42.059 -0.153 0.000 0.904 123 L HN -0.080 nan 8.230 nan 0.000 0.437 124 A N -0.802 121.984 122.820 -0.058 0.000 2.121 124 A HA 0.107 4.427 4.320 0.000 0.000 0.218 124 A C 2.271 179.964 177.584 0.181 0.000 1.154 124 A CA 1.221 53.307 52.037 0.082 0.000 0.679 124 A CB -0.772 18.297 19.000 0.114 0.000 0.795 124 A HN 0.549 nan 8.150 nan 0.000 0.458 125 A N -0.540 122.326 122.820 0.077 0.000 2.195 125 A HA 0.245 4.565 4.320 0.000 0.000 0.210 125 A C 0.768 178.379 177.584 0.046 0.000 1.165 125 A CA -0.040 52.037 52.037 0.067 0.000 0.806 125 A CB 0.028 19.047 19.000 0.033 0.000 0.847 125 A HN 0.597 nan 8.150 nan 0.000 0.482 126 E N -0.740 119.473 120.200 0.022 0.000 2.280 126 E HA 0.541 4.892 4.350 0.000 0.000 0.261 126 E C 0.358 176.931 176.600 -0.045 0.000 1.088 126 E CA -0.536 55.845 56.400 -0.031 0.000 0.915 126 E CB 0.804 30.461 29.700 -0.072 0.000 1.141 126 E HN 0.214 nan 8.360 nan 0.000 0.433 127 L N -0.301 120.804 121.223 -0.196 0.000 4.638 127 L HA -0.433 3.908 4.340 0.000 0.000 0.053 127 L C 1.778 178.618 176.870 -0.050 0.000 3.458 127 L CA 1.492 56.063 54.840 -0.448 0.000 1.370 127 L CB -1.148 40.616 42.059 -0.491 0.000 3.074 127 L HN 0.611 nan 8.230 nan 0.000 0.881 128 E N 0.610 120.907 120.200 0.161 0.000 2.265 128 E HA -0.102 4.248 4.350 0.000 0.000 0.196 128 E C 1.902 178.580 176.600 0.130 0.000 0.996 128 E CA 1.332 57.871 56.400 0.232 0.000 0.832 128 E CB -0.374 29.492 29.700 0.276 0.000 0.756 128 E HN 0.734 nan 8.360 nan 0.000 0.491 129 G N 0.451 109.373 108.800 0.202 0.000 2.679 129 G HA2 -0.087 3.873 3.960 0.000 0.000 0.212 129 G HA3 -0.087 3.873 3.960 0.000 0.000 0.212 129 G C 1.496 176.438 174.900 0.071 0.000 1.137 129 G CA 0.642 45.830 45.100 0.146 0.000 0.787 129 G HN 0.362 nan 8.290 nan 0.000 0.534 130 G N 1.695 110.532 108.800 0.062 0.000 2.484 130 G HA2 -0.085 3.875 3.960 0.000 0.000 0.215 130 G HA3 -0.085 3.875 3.960 0.000 0.000 0.215 130 G C 0.102 175.023 174.900 0.034 0.000 1.219 130 G CA 1.031 46.159 45.100 0.046 0.000 0.791 130 G HN 0.393 nan 8.290 nan 0.000 0.550 131 P HA 0.079 nan 4.420 nan 0.000 0.220 131 P C 0.558 177.845 177.300 -0.021 0.000 1.152 131 P CA 0.725 63.828 63.100 0.005 0.000 0.812 131 P CB 0.286 31.986 31.700 0.001 0.000 0.792 132 R N -0.203 120.273 120.500 -0.040 0.000 2.564 132 R HA 0.209 4.549 4.340 0.000 0.000 0.282 132 R C -1.945 174.342 176.300 -0.022 0.000 1.573 132 R CA -1.314 54.750 56.100 -0.060 0.000 1.588 132 R CB 0.747 30.949 30.300 -0.162 0.000 1.154 132 R HN 0.158 nan 8.270 nan 0.000 0.606 133 P HA -0.154 nan 4.420 nan 0.000 0.225 133 P C 0.935 178.258 177.300 0.038 0.000 1.148 133 P CA 1.370 64.490 63.100 0.033 0.000 0.779 133 P CB 0.337 32.054 31.700 0.028 0.000 0.780 134 T N -6.062 108.504 114.554 0.021 0.000 3.054 134 T HA 0.063 4.414 4.350 0.000 0.000 0.255 134 T C 1.634 176.329 174.700 -0.008 0.000 1.035 134 T CA -0.021 62.090 62.100 0.018 0.000 0.941 134 T CB -0.916 67.960 68.868 0.013 0.000 1.026 134 T HN 0.028 nan 8.240 nan 0.000 0.533 135 H N 1.350 120.322 119.070 -0.164 0.000 2.290 135 H HA 0.002 4.558 4.556 0.000 0.000 0.298 135 H C 1.339 176.501 175.328 -0.275 0.000 1.087 135 H CA 1.860 57.723 56.048 -0.309 0.000 1.291 135 H CB -0.729 28.698 29.762 -0.559 0.000 1.369 135 H HN 0.480 nan 8.280 nan 0.000 0.492 136 F N -0.094 119.755 119.950 -0.169 0.000 2.293 136 F HA -0.021 4.506 4.527 0.000 0.000 0.300 136 F C 2.720 178.421 175.800 -0.165 0.000 1.086 136 F CA 0.422 58.276 58.000 -0.242 0.000 1.375 136 F CB -0.242 38.693 39.000 -0.107 0.000 1.045 136 F HN 0.352 nan 8.300 nan 0.000 0.516 137 A N 0.466 123.319 122.820 0.055 0.000 1.902 137 A HA -0.066 4.254 4.320 0.000 0.000 0.217 137 A C 2.523 180.122 177.584 0.026 0.000 1.181 137 A CA 1.697 53.762 52.037 0.047 0.000 0.623 137 A CB -1.496 17.532 19.000 0.046 0.000 0.818 137 A HN 0.387 nan 8.150 nan 0.000 0.443 138 G N -0.469 108.312 108.800 -0.032 0.000 2.418 138 G HA2 -0.116 3.844 3.960 0.000 0.000 0.217 138 G HA3 -0.116 3.844 3.960 0.000 0.000 0.217 138 G C 1.515 176.411 174.900 -0.006 0.000 1.158 138 G CA 1.294 46.385 45.100 -0.016 0.000 0.771 138 G HN 0.314 nan 8.290 nan 0.000 0.545 139 V N 1.012 120.852 119.914 -0.123 0.000 2.261 139 V HA -0.118 4.003 4.120 0.000 0.000 0.246 139 V C 2.904 179.019 176.094 0.035 0.000 1.047 139 V CA 1.459 63.725 62.300 -0.058 0.000 1.015 139 V CB -0.491 31.270 31.823 -0.103 0.000 0.642 139 V HN 0.326 nan 8.190 nan 0.000 0.446 140 L N -0.383 120.858 121.223 0.030 0.000 2.141 140 L HA -0.152 4.189 4.340 0.000 0.000 0.209 140 L C 2.616 179.545 176.870 0.098 0.000 1.094 140 L CA 1.766 56.628 54.840 0.037 0.000 0.763 140 L CB -0.991 41.069 42.059 0.002 0.000 0.908 140 L HN 0.383 nan 8.230 nan 0.000 0.437 141 T N -0.682 113.945 114.554 0.121 0.000 2.708 141 T HA -0.185 4.165 4.350 0.000 0.000 0.266 141 T C 1.906 176.710 174.700 0.174 0.000 1.037 141 T CA 1.377 63.575 62.100 0.163 0.000 1.146 141 T CB -0.207 68.776 68.868 0.193 0.000 0.865 141 T HN 0.109 nan 8.240 nan 0.000 0.435 142 V N 1.128 121.165 119.914 0.206 0.000 2.548 142 V HA -0.097 4.023 4.120 0.000 0.000 0.249 142 V C 2.450 178.650 176.094 0.177 0.000 1.055 142 V CA 1.256 63.687 62.300 0.218 0.000 1.065 142 V CB -0.325 31.697 31.823 0.331 0.000 0.681 142 V HN 0.320 nan 8.190 nan 0.000 0.462 143 V N -0.141 119.879 119.914 0.177 0.000 2.358 143 V HA -0.197 3.923 4.120 0.000 0.000 0.246 143 V C 2.400 178.587 176.094 0.155 0.000 1.047 143 V CA 2.049 64.468 62.300 0.198 0.000 1.035 143 V CB -0.554 31.389 31.823 0.199 0.000 0.658 143 V HN 0.580 nan 8.190 nan 0.000 0.452 144 L N 0.341 121.644 121.223 0.134 0.000 2.012 144 L HA -0.189 4.152 4.340 0.000 0.000 0.210 144 L C 2.381 179.301 176.870 0.083 0.000 1.073 144 L CA 2.025 56.940 54.840 0.126 0.000 0.748 144 L CB -0.734 41.421 42.059 0.160 0.000 0.891 144 L HN 0.220 nan 8.230 nan 0.000 0.431 145 K N -0.731 119.709 120.400 0.066 0.000 2.032 145 K HA -0.156 4.164 4.320 0.000 0.000 0.209 145 K C 2.090 178.704 176.600 0.023 0.000 1.048 145 K CA 1.796 58.091 56.287 0.014 0.000 0.927 145 K CB -0.377 32.097 32.500 -0.042 0.000 0.712 145 K HN 0.336 nan 8.250 nan 0.000 0.441 146 L N 0.832 122.098 121.223 0.072 0.000 2.083 146 L HA -0.188 4.152 4.340 0.000 0.000 0.209 146 L C 2.282 179.184 176.870 0.054 0.000 1.083 146 L CA 1.016 55.913 54.840 0.096 0.000 0.752 146 L CB -0.393 41.763 42.059 0.162 0.000 0.899 146 L HN 0.189 nan 8.230 nan 0.000 0.433 147 L N -0.911 120.353 121.223 0.068 0.000 2.093 147 L HA -0.188 4.153 4.340 0.000 0.000 0.208 147 L C 2.757 179.631 176.870 0.006 0.000 1.085 147 L CA 0.884 55.752 54.840 0.047 0.000 0.755 147 L CB -0.422 41.681 42.059 0.073 0.000 0.904 147 L HN 0.346 nan 8.230 nan 0.000 0.435 148 Q N -0.288 119.511 119.800 -0.002 0.000 2.187 148 Q HA -0.044 4.296 4.340 0.000 0.000 0.199 148 Q C 2.302 178.262 176.000 -0.067 0.000 0.957 148 Q CA 1.235 57.020 55.803 -0.030 0.000 0.857 148 Q CB 0.061 28.783 28.738 -0.028 0.000 0.929 148 Q HN 0.562 nan 8.270 nan 0.000 0.453 149 I N -0.177 120.342 120.570 -0.085 0.000 2.233 149 I HA -0.201 3.970 4.170 0.000 0.000 0.243 149 I C 2.108 178.105 176.117 -0.199 0.000 1.093 149 I CA 0.874 62.079 61.300 -0.158 0.000 1.380 149 I CB -0.039 37.841 38.000 -0.199 0.000 1.067 149 I HN -0.058 nan 8.210 nan 0.000 0.413 150 V N -0.670 119.146 119.914 -0.163 0.000 2.725 150 V HA -0.001 4.120 4.120 0.000 0.000 0.247 150 V C 1.316 177.345 176.094 -0.108 0.000 1.058 150 V CA 0.213 62.417 62.300 -0.160 0.000 1.080 150 V CB -0.498 31.257 31.823 -0.113 0.000 0.713 150 V HN 0.479 nan 8.190 nan 0.000 0.465 151 R N 0.761 121.218 120.500 -0.071 0.000 3.205 151 R HA -0.150 4.190 4.340 0.000 0.000 0.249 151 R C -2.397 173.879 176.300 -0.040 0.000 0.937 151 R CA 0.291 56.361 56.100 -0.051 0.000 0.641 151 R CB -1.206 29.055 30.300 -0.065 0.000 1.114 151 R HN 0.423 nan 8.270 nan 0.000 0.451 152 P HA 0.108 nan 4.420 nan 0.000 0.276 152 P C -0.114 177.189 177.300 0.004 0.000 1.244 152 P CA -0.275 62.824 63.100 -0.001 0.000 0.801 152 P CB 0.632 32.349 31.700 0.028 0.000 1.006 153 D N 0.818 121.227 120.400 0.014 0.000 2.194 153 D HA -0.001 4.639 4.640 0.000 0.000 0.204 153 D C 0.573 176.875 176.300 0.003 0.000 0.964 153 D CA 1.241 55.247 54.000 0.010 0.000 0.846 153 D CB 0.493 41.303 40.800 0.017 0.000 0.962 153 D HN 0.400 nan 8.370 nan 0.000 0.490 154 R N -0.143 120.370 120.500 0.021 0.000 2.698 154 R HA 0.558 4.898 4.340 0.000 0.000 0.275 154 R C -1.325 174.936 176.300 -0.066 0.000 1.001 154 R CA -0.619 55.435 56.100 -0.076 0.000 0.896 154 R CB 3.234 33.460 30.300 -0.123 0.000 1.218 154 R HN -0.174 nan 8.270 nan 0.000 0.462 155 V N 3.329 123.110 119.914 -0.221 0.000 2.656 155 V HA 0.626 4.746 4.120 0.000 0.000 0.307 155 V C -1.611 174.237 176.094 -0.409 0.000 1.051 155 V CA -0.650 61.571 62.300 -0.132 0.000 0.893 155 V CB 1.560 33.395 31.823 0.019 0.000 0.999 155 V HN 0.572 nan 8.190 nan 0.000 0.426 156 F N 6.590 126.382 119.950 -0.262 0.000 2.458 156 F HA 0.735 5.262 4.527 0.000 0.000 0.336 156 F C -0.362 175.149 175.800 -0.482 0.000 1.114 156 F CA -0.637 57.234 58.000 -0.216 0.000 0.987 156 F CB 1.627 40.555 39.000 -0.120 0.000 1.130 156 F HN 0.334 nan 8.300 nan 0.000 0.458 157 F N 0.393 120.432 119.950 0.148 0.000 2.576 157 F HA 0.676 5.203 4.527 0.000 0.000 0.313 157 F C 0.555 176.423 175.800 0.113 0.000 1.078 157 F CA -1.228 56.842 58.000 0.118 0.000 0.921 157 F CB 1.969 41.001 39.000 0.052 0.000 1.232 157 F HN 0.551 nan 8.300 nan 0.000 0.459 158 G N 0.666 109.646 108.800 0.300 0.000 2.444 158 G HA2 0.272 4.233 3.960 0.000 0.000 0.268 158 G HA3 0.272 4.233 3.960 0.000 0.000 0.268 158 G C 0.249 175.273 174.900 0.207 0.000 1.203 158 G CA -0.361 44.865 45.100 0.209 0.000 0.835 158 G HN 0.836 nan 8.290 nan 0.000 0.543 159 E N 0.605 120.921 120.200 0.192 0.000 2.347 159 E HA -0.094 4.257 4.350 0.000 0.000 0.196 159 E C 2.064 178.810 176.600 0.244 0.000 1.008 159 E CA 0.292 56.839 56.400 0.244 0.000 0.852 159 E CB 0.205 30.051 29.700 0.243 0.000 0.783 159 E HN 0.626 nan 8.360 nan 0.000 0.505 160 K N 1.118 121.626 120.400 0.180 0.000 2.063 160 K HA -0.130 4.190 4.320 0.000 0.000 0.208 160 K C 0.255 176.968 176.600 0.190 0.000 1.048 160 K CA 1.045 57.426 56.287 0.158 0.000 0.928 160 K CB 0.192 32.767 32.500 0.125 0.000 0.713 160 K HN -0.018 nan 8.250 nan 0.000 0.442 161 D N 0.545 121.065 120.400 0.200 0.000 2.639 161 D HA -0.021 4.619 4.640 0.000 0.000 0.233 161 D C 0.190 176.601 176.300 0.186 0.000 1.161 161 D CA -0.075 54.052 54.000 0.212 0.000 1.003 161 D CB 0.369 41.302 40.800 0.220 0.000 1.034 161 D HN 0.209 nan 8.370 nan 0.000 0.514 162 Y N 1.777 122.127 120.300 0.083 0.000 2.145 162 Y HA -0.272 4.278 4.550 0.000 0.000 0.286 162 Y C 2.475 178.360 175.900 -0.025 0.000 1.145 162 Y CA 1.882 60.002 58.100 0.033 0.000 1.148 162 Y CB 0.260 38.741 38.460 0.035 0.000 0.981 162 Y HN 0.226 nan 8.280 nan 0.000 0.507 163 Q N -0.090 119.756 119.800 0.077 0.000 2.124 163 Q HA -0.308 4.032 4.340 0.000 0.000 0.202 163 Q C 2.396 178.158 176.000 -0.397 0.000 0.977 163 Q CA 1.932 57.647 55.803 -0.146 0.000 0.850 163 Q CB -0.242 28.467 28.738 -0.047 0.000 0.901 163 Q HN 0.695 nan 8.270 nan 0.000 0.429 164 Q N -0.030 119.660 119.800 -0.184 0.000 2.061 164 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 164 Q C 2.127 177.911 176.000 -0.360 0.000 0.984 164 Q CA 1.523 57.214 55.803 -0.186 0.000 0.846 164 Q CB -0.197 28.626 28.738 0.143 0.000 0.902 164 Q HN 0.447 nan 8.270 nan 0.000 0.421 165 L N 0.229 121.254 121.223 -0.330 0.000 2.017 165 L HA -0.146 4.194 4.340 0.000 0.000 0.208 165 L C 2.202 178.809 176.870 -0.438 0.000 1.073 165 L CA 1.561 56.163 54.840 -0.397 0.000 0.745 165 L CB -0.701 41.164 42.059 -0.323 0.000 0.894 165 L HN 0.150 nan 8.230 nan 0.000 0.432 166 V N -0.334 119.277 119.914 -0.506 0.000 2.343 166 V HA -0.303 3.817 4.120 0.000 0.000 0.247 166 V C 2.601 178.481 176.094 -0.356 0.000 1.051 166 V CA 2.021 64.066 62.300 -0.425 0.000 1.036 166 V CB -0.582 31.000 31.823 -0.402 0.000 0.654 166 V HN 0.452 nan 8.190 nan 0.000 0.451 167 L N -0.830 120.145 121.223 -0.414 0.000 2.093 167 L HA -0.147 4.194 4.340 0.000 0.000 0.208 167 L C 2.298 178.968 176.870 -0.334 0.000 1.085 167 L CA 1.499 56.105 54.840 -0.389 0.000 0.755 167 L CB -0.411 41.341 42.059 -0.512 0.000 0.904 167 L HN 0.272 nan 8.230 nan 0.000 0.435 168 I N -0.672 119.675 120.570 -0.371 0.000 2.315 168 I HA -0.260 3.910 4.170 0.000 0.000 0.248 168 I C 2.661 178.629 176.117 -0.249 0.000 1.117 168 I CA 1.093 62.188 61.300 -0.341 0.000 1.404 168 I CB -0.243 37.424 38.000 -0.555 0.000 1.071 168 I HN 0.172 nan 8.210 nan 0.000 0.419 169 R N 0.397 120.749 120.500 -0.246 0.000 2.096 169 R HA -0.180 4.161 4.340 0.000 0.000 0.235 169 R C 2.310 178.503 176.300 -0.179 0.000 1.127 169 R CA 1.310 57.301 56.100 -0.182 0.000 0.968 169 R CB -0.262 29.932 30.300 -0.177 0.000 0.861 169 R HN 0.490 nan 8.270 nan 0.000 0.440 170 Q N 0.342 120.014 119.800 -0.213 0.000 2.079 170 Q HA -0.166 4.174 4.340 0.000 0.000 0.200 170 Q C 2.197 178.036 176.000 -0.269 0.000 0.974 170 Q CA 1.131 56.804 55.803 -0.217 0.000 0.840 170 Q CB -0.180 28.422 28.738 -0.226 0.000 0.898 170 Q HN 0.207 nan 8.270 nan 0.000 0.430 171 L N 0.381 121.427 121.223 -0.296 0.000 2.012 171 L HA -0.188 4.152 4.340 0.000 0.000 0.210 171 L C 2.162 178.876 176.870 -0.260 0.000 1.073 171 L CA 1.528 56.142 54.840 -0.377 0.000 0.748 171 L CB -0.503 41.413 42.059 -0.239 0.000 0.891 171 L HN -0.023 nan 8.230 nan 0.000 0.431 172 V N 0.034 119.866 119.914 -0.137 0.000 2.343 172 V HA -0.291 3.829 4.120 0.000 0.000 0.247 172 V C 2.769 178.836 176.094 -0.046 0.000 1.051 172 V CA 1.726 63.995 62.300 -0.052 0.000 1.036 172 V CB -1.287 30.510 31.823 -0.044 0.000 0.654 172 V HN 0.640 nan 8.190 nan 0.000 0.451 173 A N -0.181 122.588 122.820 -0.086 0.000 1.898 173 A HA -0.209 4.112 4.320 0.000 0.000 0.216 173 A C 1.967 179.519 177.584 -0.054 0.000 1.181 173 A CA 1.863 53.863 52.037 -0.063 0.000 0.620 173 A CB -0.584 18.369 19.000 -0.078 0.000 0.819 173 A HN 0.530 nan 8.150 nan 0.000 0.442 174 D N -0.861 119.460 120.400 -0.131 0.000 2.178 174 D HA -0.050 4.590 4.640 0.000 0.000 0.202 174 D C 1.128 177.476 176.300 0.080 0.000 0.974 174 D CA 0.957 54.881 54.000 -0.127 0.000 0.841 174 D CB -0.291 40.310 40.800 -0.331 0.000 0.953 174 D HN 0.632 nan 8.370 nan 0.000 0.478 175 F N -0.304 119.631 119.950 -0.025 0.000 2.664 175 F HA 0.118 4.646 4.527 0.000 0.000 0.303 175 F C 0.016 175.805 175.800 -0.019 0.000 1.092 175 F CA -0.642 57.346 58.000 -0.019 0.000 1.305 175 F CB -0.136 38.854 39.000 -0.017 0.000 1.054 175 F HN -0.190 nan 8.300 nan 0.000 0.565 176 N N 1.089 119.877 118.700 0.148 0.000 2.735 176 N HA -0.201 4.540 4.740 0.000 0.000 0.248 176 N C -0.679 174.870 175.510 0.064 0.000 1.083 176 N CA 0.167 53.262 53.050 0.075 0.000 0.703 176 N CB -1.734 36.788 38.487 0.060 0.000 1.005 176 N HN 0.246 nan 8.380 nan 0.000 0.550 177 L N -0.072 121.197 121.223 0.077 0.000 2.416 177 L HA 0.152 4.493 4.340 0.000 0.000 0.272 177 L C 0.866 177.752 176.870 0.026 0.000 1.161 177 L CA 0.033 54.907 54.840 0.058 0.000 0.845 177 L CB 0.384 42.487 42.059 0.074 0.000 1.119 177 L HN 0.107 nan 8.230 nan 0.000 0.464 178 D N 3.217 123.627 120.400 0.017 0.000 2.639 178 D HA 0.334 4.974 4.640 0.000 0.000 0.233 178 D C -0.979 175.321 176.300 0.001 0.000 1.161 178 D CA 0.101 54.103 54.000 0.004 0.000 1.003 178 D CB 0.489 41.288 40.800 -0.001 0.000 1.034 178 D HN 0.165 nan 8.370 nan 0.000 0.514 179 V N 1.012 120.925 119.914 -0.000 0.000 3.012 179 V HA 0.772 4.892 4.120 0.000 0.000 0.307 179 V C -1.274 174.806 176.094 -0.023 0.000 1.166 179 V CA -0.772 61.524 62.300 -0.007 0.000 0.974 179 V CB 2.004 33.833 31.823 0.009 0.000 1.040 179 V HN 0.367 nan 8.190 nan 0.000 0.428 180 A N 5.035 127.828 122.820 -0.045 0.000 2.290 180 A HA 0.772 5.092 4.320 0.000 0.000 0.310 180 A C -0.655 176.861 177.584 -0.113 0.000 1.202 180 A CA -0.407 51.587 52.037 -0.072 0.000 0.837 180 A CB 1.170 20.122 19.000 -0.079 0.000 1.139 180 A HN 1.063 nan 8.150 nan 0.000 0.509 181 V N 3.519 123.377 119.914 -0.093 0.000 2.407 181 V HA 0.367 4.487 4.120 0.000 0.000 0.278 181 V C -0.196 175.813 176.094 -0.141 0.000 1.037 181 V CA -0.312 61.940 62.300 -0.080 0.000 0.900 181 V CB 1.312 33.120 31.823 -0.024 0.000 0.983 181 V HN 0.603 nan 8.190 nan 0.000 0.459 182 V N 4.132 123.894 119.914 -0.254 0.000 2.409 182 V HA 0.657 4.777 4.120 0.000 0.000 0.291 182 V C 0.657 176.715 176.094 -0.060 0.000 1.020 182 V CA -0.441 61.705 62.300 -0.257 0.000 0.848 182 V CB 1.729 33.166 31.823 -0.643 0.000 0.990 182 V HN 0.941 nan 8.190 nan 0.000 0.430 183 G N 3.593 112.409 108.800 0.026 0.000 2.338 183 G HA2 0.565 4.525 3.960 0.000 0.000 0.298 183 G HA3 0.565 4.525 3.960 0.000 0.000 0.298 183 G C -0.808 174.172 174.900 0.134 0.000 1.140 183 G CA -0.322 44.839 45.100 0.102 0.000 0.860 183 G HN 0.539 nan 8.290 nan 0.000 0.470 184 V N 4.603 124.620 119.914 0.171 0.000 2.459 184 V HA 0.319 4.439 4.120 0.000 0.000 0.295 184 V C -1.976 174.200 176.094 0.138 0.000 1.029 184 V CA -1.692 60.706 62.300 0.163 0.000 0.874 184 V CB 2.096 34.031 31.823 0.186 0.000 0.985 184 V HN 0.587 nan 8.190 nan 0.000 0.438 185 P HA 0.071 nan 4.420 nan 0.000 0.267 185 P C 0.046 177.402 177.300 0.092 0.000 1.200 185 P CA 0.141 63.300 63.100 0.099 0.000 0.772 185 P CB 0.164 31.912 31.700 0.079 0.000 0.855 186 T N 2.078 116.684 114.554 0.087 0.000 2.902 186 T HA 0.121 4.471 4.350 0.000 0.000 0.301 186 T C 0.360 175.095 174.700 0.059 0.000 1.012 186 T CA -0.100 62.046 62.100 0.076 0.000 1.151 186 T CB -0.004 68.905 68.868 0.068 0.000 0.946 186 T HN 0.044 nan 8.240 nan 0.000 0.542 187 V N 5.478 125.426 119.914 0.057 0.000 2.509 187 V HA 0.430 4.551 4.120 0.000 0.000 0.284 187 V C 0.535 176.644 176.094 0.025 0.000 1.047 187 V CA -0.456 61.872 62.300 0.046 0.000 0.952 187 V CB 1.108 32.968 31.823 0.060 0.000 0.988 187 V HN 0.739 nan 8.190 nan 0.000 0.469 188 R N 2.606 123.117 120.500 0.018 0.000 2.807 188 R HA 0.509 4.850 4.340 0.000 0.000 0.276 188 R C -0.538 175.762 176.300 -0.001 0.000 0.979 188 R CA -0.875 55.228 56.100 0.004 0.000 0.928 188 R CB 2.323 32.629 30.300 0.011 0.000 1.191 188 R HN 0.712 nan 8.270 nan 0.000 0.471 189 E N 0.495 120.688 120.200 -0.012 0.000 2.397 189 E HA 0.053 4.403 4.350 0.000 0.000 0.254 189 E C 0.838 177.435 176.600 -0.004 0.000 1.231 189 E CA 0.075 56.468 56.400 -0.011 0.000 0.954 189 E CB 0.538 30.226 29.700 -0.020 0.000 1.024 189 E HN 0.701 nan 8.360 nan 0.000 0.481 190 A N 1.709 124.527 122.820 -0.003 0.000 2.032 190 A HA -0.214 4.106 4.320 0.000 0.000 0.221 190 A C 1.337 178.920 177.584 -0.002 0.000 1.165 190 A CA 2.146 54.183 52.037 -0.001 0.000 0.645 190 A CB -0.501 18.499 19.000 -0.001 0.000 0.807 190 A HN 0.645 nan 8.150 nan 0.000 0.453 191 D N -3.409 116.988 120.400 -0.004 0.000 2.363 191 D HA 0.340 4.980 4.640 0.000 0.000 0.214 191 D C 1.099 177.397 176.300 -0.003 0.000 1.093 191 D CA 0.888 54.886 54.000 -0.004 0.000 0.837 191 D CB -0.251 40.545 40.800 -0.006 0.000 0.948 191 D HN 0.713 nan 8.370 nan 0.000 0.507 192 G N 0.161 108.960 108.800 -0.001 0.000 2.238 192 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 192 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 192 G C -0.012 174.888 174.900 -0.001 0.000 0.996 192 G CA -0.085 45.016 45.100 0.002 0.000 0.632 192 G HN 0.430 nan 8.290 nan 0.000 0.503 193 L N 2.472 123.690 121.223 -0.007 0.000 2.559 193 L HA 0.626 4.966 4.340 0.000 0.000 0.274 193 L C 1.066 177.927 176.870 -0.015 0.000 1.205 193 L CA 0.341 55.175 54.840 -0.011 0.000 0.907 193 L CB 0.211 42.260 42.059 -0.016 0.000 1.153 193 L HN 1.054 nan 8.230 nan 0.000 0.490 194 A N 6.963 129.777 122.820 -0.010 0.000 2.520 194 A HA 0.226 4.546 4.320 0.000 0.000 0.245 194 A C 0.469 178.027 177.584 -0.043 0.000 1.072 194 A CA -0.275 51.756 52.037 -0.009 0.000 0.761 194 A CB -0.247 18.759 19.000 0.010 0.000 1.004 194 A HN 0.842 nan 8.150 nan 0.000 0.499 195 M N 2.245 121.801 119.600 -0.072 0.000 2.239 195 M HA 0.282 4.762 4.480 0.000 0.000 0.348 195 M C 0.523 176.664 176.300 -0.266 0.000 1.239 195 M CA 0.796 55.972 55.300 -0.207 0.000 1.114 195 M CB 0.592 33.032 32.600 -0.267 0.000 1.641 195 M HN 0.805 nan 8.290 nan 0.000 0.453 196 S N 0.349 115.848 115.700 -0.335 0.000 2.543 196 S HA 0.263 4.733 4.470 0.000 0.000 0.274 196 S C 0.557 175.120 174.600 -0.062 0.000 1.149 196 S CA -0.391 57.730 58.200 -0.131 0.000 0.866 196 S CB 1.301 64.501 63.200 -0.001 0.000 1.111 196 S HN 0.789 nan 8.310 nan 0.000 0.457 197 S N 3.168 118.961 115.700 0.155 0.000 2.507 197 S HA -0.016 4.454 4.470 0.000 0.000 0.235 197 S C 1.372 176.085 174.600 0.189 0.000 0.988 197 S CA 0.411 58.724 58.200 0.189 0.000 0.944 197 S CB -0.371 62.952 63.200 0.206 0.000 0.762 197 S HN 0.728 nan 8.310 nan 0.000 0.526 198 R N 1.140 121.727 120.500 0.145 0.000 2.240 198 R HA 0.202 4.543 4.340 0.000 0.000 0.203 198 R C 1.360 177.798 176.300 0.230 0.000 1.011 198 R CA 0.531 56.739 56.100 0.181 0.000 1.007 198 R CB -0.310 29.998 30.300 0.014 0.000 0.911 198 R HN 0.373 nan 8.270 nan 0.000 0.468 199 N N 1.787 120.552 118.700 0.109 0.000 2.205 199 N HA -0.186 4.555 4.740 0.000 0.000 0.186 199 N C 1.636 177.186 175.510 0.065 0.000 1.015 199 N CA 1.260 54.346 53.050 0.061 0.000 0.862 199 N CB -0.215 38.270 38.487 -0.002 0.000 0.986 199 N HN 0.410 nan 8.380 nan 0.000 0.429 200 R N -0.441 120.088 120.500 0.048 0.000 2.237 200 R HA -0.062 4.278 4.340 0.000 0.000 0.219 200 R C 1.020 177.244 176.300 -0.127 0.000 1.080 200 R CA 0.931 56.989 56.100 -0.069 0.000 0.995 200 R CB -0.653 29.551 30.300 -0.160 0.000 0.875 200 R HN 0.256 nan 8.270 nan 0.000 0.462 201 Y N 1.618 121.905 120.300 -0.022 0.000 2.516 201 Y HA 0.150 4.700 4.550 0.000 0.000 0.291 201 Y C 0.863 176.753 175.900 -0.017 0.000 1.131 201 Y CA -0.008 58.081 58.100 -0.019 0.000 1.281 201 Y CB 0.041 38.490 38.460 -0.018 0.000 1.013 201 Y HN -0.077 nan 8.280 nan 0.000 0.554 202 L N 2.058 123.349 121.223 0.113 0.000 2.410 202 L HA 0.096 4.436 4.340 0.000 0.000 0.273 202 L C 0.290 177.174 176.870 0.024 0.000 1.152 202 L CA -0.649 54.226 54.840 0.058 0.000 0.855 202 L CB 0.154 42.236 42.059 0.038 0.000 1.129 202 L HN 0.200 nan 8.230 nan 0.000 0.463 203 D N 3.377 123.789 120.400 0.020 0.000 2.414 203 D HA 0.165 4.805 4.640 0.000 0.000 0.251 203 D C -1.983 174.318 176.300 0.001 0.000 1.252 203 D CA -1.855 52.149 54.000 0.006 0.000 0.999 203 D CB 0.128 40.932 40.800 0.006 0.000 1.093 203 D HN 0.136 nan 8.370 nan 0.000 0.515 204 P HA -0.123 nan 4.420 nan 0.000 0.215 204 P C 1.234 178.532 177.300 -0.003 0.000 1.153 204 P CA 2.570 65.667 63.100 -0.005 0.000 0.853 204 P CB -0.122 31.574 31.700 -0.006 0.000 0.788 205 A N -0.486 122.333 122.820 -0.002 0.000 1.902 205 A HA -0.260 4.060 4.320 0.000 0.000 0.217 205 A C 2.229 179.812 177.584 -0.002 0.000 1.181 205 A CA 1.656 53.691 52.037 -0.002 0.000 0.623 205 A CB -1.291 17.708 19.000 -0.002 0.000 0.818 205 A HN 0.202 nan 8.150 nan 0.000 0.443 206 Q N -1.275 118.526 119.800 0.001 0.000 2.079 206 Q HA -0.174 4.166 4.340 0.000 0.000 0.200 206 Q C 2.329 178.330 176.000 0.001 0.000 0.974 206 Q CA 1.543 57.347 55.803 0.002 0.000 0.840 206 Q CB -0.166 28.577 28.738 0.009 0.000 0.898 206 Q HN 0.557 nan 8.270 nan 0.000 0.430 207 R N 1.014 121.515 120.500 0.001 0.000 2.096 207 R HA -0.087 4.253 4.340 0.000 0.000 0.235 207 R C 1.865 178.162 176.300 -0.005 0.000 1.127 207 R CA 1.597 57.696 56.100 -0.001 0.000 0.968 207 R CB -0.588 29.710 30.300 -0.003 0.000 0.861 207 R HN 0.241 nan 8.270 nan 0.000 0.440 208 A N 0.065 122.882 122.820 -0.005 0.000 1.897 208 A HA 0.089 4.410 4.320 0.000 0.000 0.215 208 A C 2.318 179.898 177.584 -0.007 0.000 1.181 208 A CA 1.406 53.439 52.037 -0.006 0.000 0.620 208 A CB -0.890 18.107 19.000 -0.006 0.000 0.821 208 A HN 0.453 nan 8.150 nan 0.000 0.443 209 A N -0.211 122.605 122.820 -0.007 0.000 2.015 209 A HA 0.265 4.585 4.320 0.000 0.000 0.219 209 A C 2.337 179.915 177.584 -0.010 0.000 1.163 209 A CA 1.580 53.612 52.037 -0.008 0.000 0.646 209 A CB -0.759 18.236 19.000 -0.008 0.000 0.806 209 A HN 1.000 nan 8.150 nan 0.000 0.448 210 A N -0.375 122.439 122.820 -0.010 0.000 2.070 210 A HA 0.040 4.360 4.320 0.000 0.000 0.220 210 A C 2.002 179.578 177.584 -0.012 0.000 1.159 210 A CA 1.468 53.498 52.037 -0.012 0.000 0.656 210 A CB -0.725 18.270 19.000 -0.009 0.000 0.800 210 A HN 0.378 nan 8.150 nan 0.000 0.453 211 V N -0.208 119.700 119.914 -0.010 0.000 2.688 211 V HA -0.272 3.848 4.120 0.000 0.000 0.256 211 V C 2.911 179.000 176.094 -0.009 0.000 1.084 211 V CA 1.591 63.886 62.300 -0.009 0.000 1.103 211 V CB -1.199 30.619 31.823 -0.008 0.000 0.688 211 V HN 0.619 nan 8.190 nan 0.000 0.480 212 A N -0.147 122.666 122.820 -0.010 0.000 1.972 212 A HA -0.160 4.160 4.320 0.000 0.000 0.219 212 A C 2.107 179.684 177.584 -0.012 0.000 1.169 212 A CA 1.658 53.688 52.037 -0.011 0.000 0.635 212 A CB -0.406 18.587 19.000 -0.013 0.000 0.810 212 A HN 0.455 nan 8.150 nan 0.000 0.446 213 L N 0.494 121.707 121.223 -0.016 0.000 1.994 213 L HA -0.181 4.159 4.340 0.000 0.000 0.208 213 L C 3.077 179.942 176.870 -0.009 0.000 1.071 213 L CA 2.433 57.261 54.840 -0.019 0.000 0.745 213 L CB -0.729 41.314 42.059 -0.027 0.000 0.892 213 L HN 0.563 nan 8.230 nan 0.000 0.431 214 S N -0.863 114.834 115.700 -0.005 0.000 2.383 214 S HA -0.112 4.358 4.470 0.000 0.000 0.227 214 S C 2.115 176.720 174.600 0.008 0.000 1.026 214 S CA 0.738 58.940 58.200 0.003 0.000 0.981 214 S CB -0.718 62.485 63.200 0.004 0.000 0.818 214 S HN 0.311 nan 8.310 nan 0.000 0.472 215 A N 2.020 124.842 122.820 0.004 0.000 1.930 215 A HA 0.376 4.697 4.320 0.000 0.000 0.217 215 A C 2.513 180.103 177.584 0.011 0.000 1.175 215 A CA 1.544 53.585 52.037 0.006 0.000 0.627 215 A CB -1.388 17.612 19.000 -0.001 0.000 0.815 215 A HN 0.833 nan 8.150 nan 0.000 0.443 216 A N -0.146 122.677 122.820 0.006 0.000 1.902 216 A HA -0.022 4.298 4.320 0.000 0.000 0.217 216 A C 2.159 179.751 177.584 0.014 0.000 1.181 216 A CA 1.465 53.507 52.037 0.007 0.000 0.623 216 A CB -0.558 18.441 19.000 -0.001 0.000 0.818 216 A HN 0.467 nan 8.150 nan 0.000 0.443 217 L N -0.167 121.062 121.223 0.011 0.000 2.056 217 L HA -0.147 4.193 4.340 0.000 0.000 0.207 217 L C 3.026 179.914 176.870 0.030 0.000 1.078 217 L CA 1.817 56.663 54.840 0.011 0.000 0.749 217 L CB -0.953 41.107 42.059 0.001 0.000 0.901 217 L HN 0.649 nan 8.230 nan 0.000 0.433 218 T N -2.601 111.983 114.554 0.052 0.000 2.867 218 T HA -0.069 4.281 4.350 0.000 0.000 0.268 218 T C 1.946 176.753 174.700 0.177 0.000 1.057 218 T CA 0.851 63.020 62.100 0.115 0.000 1.136 218 T CB -0.299 68.628 68.868 0.099 0.000 0.874 218 T HN 0.286 nan 8.240 nan 0.000 0.466 219 A N 1.992 124.869 122.820 0.095 0.000 1.902 219 A HA 0.346 4.666 4.320 0.000 0.000 0.217 219 A C 2.844 180.482 177.584 0.090 0.000 1.181 219 A CA 1.827 53.917 52.037 0.089 0.000 0.623 219 A CB -1.430 17.594 19.000 0.040 0.000 0.818 219 A HN 0.740 nan 8.150 nan 0.000 0.443 220 A N -0.059 122.791 122.820 0.050 0.000 1.902 220 A HA 0.131 4.451 4.320 0.000 0.000 0.217 220 A C 2.499 180.083 177.584 -0.001 0.000 1.181 220 A CA 2.141 54.191 52.037 0.021 0.000 0.623 220 A CB -1.041 17.962 19.000 0.006 0.000 0.818 220 A HN 1.106 nan 8.150 nan 0.000 0.443 221 A N -0.968 121.841 122.820 -0.018 0.000 1.940 221 A HA -0.178 4.142 4.320 0.000 0.000 0.219 221 A C 1.928 179.360 177.584 -0.253 0.000 1.176 221 A CA 2.018 53.975 52.037 -0.133 0.000 0.631 221 A CB -0.758 18.143 19.000 -0.166 0.000 0.814 221 A HN 0.703 nan 8.150 nan 0.000 0.446 222 H N -1.246 117.820 119.070 -0.007 0.000 2.497 222 H HA 0.343 4.899 4.556 0.000 0.000 0.282 222 H C 2.285 177.610 175.328 -0.005 0.000 1.003 222 H CA 0.851 56.896 56.048 -0.005 0.000 1.307 222 H CB -0.000 29.759 29.762 -0.004 0.000 1.437 222 H HN 0.495 nan 8.280 nan 0.000 0.544 223 A N 0.948 123.814 122.820 0.076 0.000 2.067 223 A HA 0.005 4.325 4.320 0.000 0.000 0.219 223 A C 2.394 179.985 177.584 0.012 0.000 1.158 223 A CA 1.038 53.100 52.037 0.041 0.000 0.661 223 A CB -0.804 18.215 19.000 0.032 0.000 0.801 223 A HN 0.443 nan 8.150 nan 0.000 0.452 224 A N 0.203 123.016 122.820 -0.012 0.000 2.084 224 A HA -0.138 4.183 4.320 0.000 0.000 0.221 224 A C 2.287 179.859 177.584 -0.020 0.000 1.161 224 A CA 2.260 54.282 52.037 -0.025 0.000 0.653 224 A CB -1.385 17.584 19.000 -0.051 0.000 0.802 224 A HN 0.788 nan 8.150 nan 0.000 0.457 225 T N -2.697 111.849 114.554 -0.014 0.000 2.929 225 T HA 0.126 4.476 4.350 0.000 0.000 0.271 225 T C 1.471 176.170 174.700 -0.002 0.000 1.085 225 T CA 1.288 63.384 62.100 -0.007 0.000 1.125 225 T CB -0.305 68.565 68.868 0.004 0.000 0.874 225 T HN 0.623 nan 8.240 nan 0.000 0.494 226 A N 0.729 123.550 122.820 0.001 0.000 2.345 226 A HA 0.675 4.995 4.320 0.000 0.000 0.225 226 A C 1.207 178.791 177.584 -0.001 0.000 1.243 226 A CA 0.191 52.230 52.037 0.002 0.000 0.875 226 A CB -0.608 18.396 19.000 0.006 0.000 0.929 226 A HN 1.310 nan 8.150 nan 0.000 0.502 227 G N -2.763 106.034 108.800 -0.005 0.000 2.497 227 G HA2 0.337 4.297 3.960 0.000 0.000 0.686 227 G HA3 0.337 4.297 3.960 0.000 0.000 0.686 227 G C 0.672 175.568 174.900 -0.007 0.000 1.288 227 G CA -0.261 44.835 45.100 -0.006 0.000 0.899 227 G HN 1.161 nan 8.290 nan 0.000 0.608 228 A N -0.498 122.317 122.820 -0.008 0.000 1.902 228 A HA -0.006 4.314 4.320 0.000 0.000 0.217 228 A C 2.288 179.869 177.584 -0.004 0.000 1.181 228 A CA 2.737 54.769 52.037 -0.008 0.000 0.623 228 A CB -0.448 18.547 19.000 -0.008 0.000 0.818 228 A HN 1.205 nan 8.150 nan 0.000 0.443 229 Q N -0.243 119.556 119.800 -0.002 0.000 2.079 229 Q HA -0.003 4.337 4.340 0.000 0.000 0.200 229 Q C 2.079 178.080 176.000 0.002 0.000 0.974 229 Q CA 2.020 57.823 55.803 0.001 0.000 0.840 229 Q CB -0.599 28.140 28.738 0.001 0.000 0.898 229 Q HN 0.565 nan 8.270 nan 0.000 0.430 230 A N 0.112 122.933 122.820 0.002 0.000 1.933 230 A HA -0.058 4.262 4.320 0.000 0.000 0.218 230 A C 2.250 179.837 177.584 0.005 0.000 1.175 230 A CA 1.808 53.848 52.037 0.004 0.000 0.628 230 A CB -1.095 17.908 19.000 0.005 0.000 0.814 230 A HN 0.489 nan 8.150 nan 0.000 0.444 231 A N -0.237 122.584 122.820 0.002 0.000 1.877 231 A HA -0.039 4.281 4.320 0.000 0.000 0.216 231 A C 2.183 179.769 177.584 0.004 0.000 1.186 231 A CA 1.509 53.547 52.037 0.001 0.000 0.620 231 A CB -0.646 18.349 19.000 -0.009 0.000 0.822 231 A HN 0.457 nan 8.150 nan 0.000 0.443 232 L N -0.476 120.749 121.223 0.003 0.000 2.046 232 L HA -0.201 4.139 4.340 0.000 0.000 0.208 232 L C 2.083 178.958 176.870 0.008 0.000 1.077 232 L CA 1.509 56.353 54.840 0.007 0.000 0.747 232 L CB -0.596 41.468 42.059 0.008 0.000 0.896 232 L HN 0.308 nan 8.230 nan 0.000 0.432 233 D N -0.061 120.343 120.400 0.007 0.000 2.144 233 D HA -0.135 4.505 4.640 0.000 0.000 0.200 233 D C 2.207 178.512 176.300 0.008 0.000 0.978 233 D CA 1.380 55.384 54.000 0.007 0.000 0.833 233 D CB -0.046 40.758 40.800 0.006 0.000 0.961 233 D HN 0.319 nan 8.370 nan 0.000 0.470 234 A N 0.954 123.780 122.820 0.009 0.000 1.898 234 A HA 0.004 4.324 4.320 0.000 0.000 0.216 234 A C 2.300 179.890 177.584 0.010 0.000 1.181 234 A CA 2.035 54.078 52.037 0.011 0.000 0.620 234 A CB -0.694 18.316 19.000 0.017 0.000 0.819 234 A HN 0.225 nan 8.150 nan 0.000 0.442 235 A N -0.247 122.579 122.820 0.010 0.000 1.902 235 A HA -0.141 4.179 4.320 0.000 0.000 0.217 235 A C 2.180 179.767 177.584 0.004 0.000 1.181 235 A CA 2.088 54.129 52.037 0.008 0.000 0.623 235 A CB -0.442 18.563 19.000 0.008 0.000 0.818 235 A HN 0.435 nan 8.150 nan 0.000 0.443 236 R N 0.274 120.778 120.500 0.006 0.000 2.096 236 R HA -0.039 4.301 4.340 0.000 0.000 0.235 236 R C 2.103 178.404 176.300 0.002 0.000 1.127 236 R CA 1.877 57.979 56.100 0.004 0.000 0.968 236 R CB -0.890 29.414 30.300 0.006 0.000 0.861 236 R HN 0.405 nan 8.270 nan 0.000 0.440 237 A N -0.430 122.392 122.820 0.003 0.000 1.902 237 A HA -0.093 4.227 4.320 0.000 0.000 0.217 237 A C 2.305 179.889 177.584 0.000 0.000 1.181 237 A CA 1.750 53.788 52.037 0.002 0.000 0.623 237 A CB -0.651 18.351 19.000 0.003 0.000 0.818 237 A HN 0.183 nan 8.150 nan 0.000 0.443 238 V N 0.022 119.937 119.914 0.001 0.000 2.358 238 V HA -0.227 3.893 4.120 0.000 0.000 0.246 238 V C 2.536 178.627 176.094 -0.005 0.000 1.047 238 V CA 1.847 64.146 62.300 -0.001 0.000 1.035 238 V CB -0.731 31.093 31.823 0.001 0.000 0.658 238 V HN 0.562 nan 8.190 nan 0.000 0.452 239 L N -0.271 120.948 121.223 -0.006 0.000 2.083 239 L HA -0.162 4.179 4.340 0.000 0.000 0.209 239 L C 2.179 179.043 176.870 -0.009 0.000 1.083 239 L CA 1.354 56.187 54.840 -0.011 0.000 0.752 239 L CB -0.644 41.406 42.059 -0.015 0.000 0.899 239 L HN 0.317 nan 8.230 nan 0.000 0.433 240 D N 0.119 120.515 120.400 -0.006 0.000 2.350 240 D HA -0.066 4.574 4.640 0.000 0.000 0.216 240 D C 1.900 178.197 176.300 -0.005 0.000 0.968 240 D CA 1.036 55.033 54.000 -0.005 0.000 0.894 240 D CB 0.218 41.016 40.800 -0.002 0.000 0.909 240 D HN 0.292 nan 8.370 nan 0.000 0.520 241 A N -0.135 122.682 122.820 -0.005 0.000 2.251 241 A HA 0.468 4.788 4.320 0.000 0.000 0.209 241 A C 1.010 178.590 177.584 -0.006 0.000 1.187 241 A CA 0.187 52.221 52.037 -0.005 0.000 0.823 241 A CB 0.177 19.175 19.000 -0.004 0.000 0.846 241 A HN 0.131 nan 8.150 nan 0.000 0.486 242 A N 1.325 124.140 122.820 -0.007 0.000 2.317 242 A HA 0.689 5.010 4.320 0.000 0.000 0.327 242 A C -2.666 174.913 177.584 -0.009 0.000 1.178 242 A CA -1.651 50.381 52.037 -0.008 0.000 0.817 242 A CB 0.690 19.684 19.000 -0.011 0.000 1.189 242 A HN 0.214 nan 8.150 nan 0.000 0.489 243 P HA 0.428 nan 4.420 nan 0.000 0.284 243 P C 0.607 177.902 177.300 -0.008 0.000 1.258 243 P CA 0.684 63.780 63.100 -0.007 0.000 0.824 243 P CB 1.305 33.001 31.700 -0.006 0.000 1.038 244 G N 0.807 109.602 108.800 -0.008 0.000 2.258 244 G HA2 -0.178 3.783 3.960 0.000 0.000 0.274 244 G HA3 -0.178 3.783 3.960 0.000 0.000 0.274 244 G C -0.168 174.724 174.900 -0.013 0.000 1.021 244 G CA 0.055 45.150 45.100 -0.009 0.000 0.798 244 G HN 0.508 nan 8.290 nan 0.000 0.507 245 V N 0.470 120.374 119.914 -0.016 0.000 2.304 245 V HA 0.692 4.812 4.120 0.000 0.000 0.278 245 V C 0.629 176.707 176.094 -0.027 0.000 1.018 245 V CA -0.390 61.895 62.300 -0.024 0.000 0.814 245 V CB 1.320 33.128 31.823 -0.024 0.000 1.021 245 V HN 1.002 nan 8.190 nan 0.000 0.440 246 A N 5.484 128.285 122.820 -0.031 0.000 2.415 246 A HA 0.594 4.914 4.320 0.000 0.000 0.309 246 A C -0.029 177.526 177.584 -0.048 0.000 1.356 246 A CA -0.272 51.746 52.037 -0.031 0.000 0.998 246 A CB 0.173 19.158 19.000 -0.026 0.000 1.145 246 A HN 0.620 nan 8.150 nan 0.000 0.545 247 V N 3.744 123.630 119.914 -0.046 0.000 2.479 247 V HA 0.040 4.160 4.120 0.000 0.000 0.281 247 V C 0.628 176.684 176.094 -0.063 0.000 1.031 247 V CA 0.158 62.416 62.300 -0.070 0.000 1.038 247 V CB 0.787 32.581 31.823 -0.050 0.000 0.981 247 V HN 0.910 nan 8.190 nan 0.000 0.478 248 D N 2.818 123.146 120.400 -0.120 0.000 2.201 248 D HA 0.090 4.730 4.640 0.000 0.000 0.209 248 D C 0.004 176.326 176.300 0.035 0.000 0.961 248 D CA 1.433 55.398 54.000 -0.059 0.000 0.861 248 D CB 0.320 41.072 40.800 -0.081 0.000 0.997 248 D HN 0.725 nan 8.370 nan 0.000 0.486 249 Y N -1.513 118.791 120.300 0.006 0.000 2.592 249 Y HA 0.574 5.124 4.550 0.000 0.000 0.334 249 Y C -1.846 174.058 175.900 0.006 0.000 1.136 249 Y CA -1.696 56.408 58.100 0.008 0.000 1.042 249 Y CB 0.946 39.414 38.460 0.014 0.000 1.325 249 Y HN -0.234 nan 8.280 nan 0.000 0.457 250 L N 3.019 124.381 121.223 0.233 0.000 2.504 250 L HA 0.677 5.017 4.340 0.000 0.000 0.265 250 L C -1.733 175.229 176.870 0.154 0.000 0.975 250 L CA -0.345 54.586 54.840 0.152 0.000 0.864 250 L CB 1.514 43.607 42.059 0.058 0.000 1.212 250 L HN 0.759 nan 8.230 nan 0.000 0.416 251 E N 4.394 124.696 120.200 0.169 0.000 2.272 251 E HA 0.427 4.777 4.350 0.000 0.000 0.269 251 E C -1.605 175.018 176.600 0.038 0.000 0.877 251 E CA -0.770 55.677 56.400 0.079 0.000 0.755 251 E CB 3.013 32.732 29.700 0.032 0.000 1.192 251 E HN 0.518 nan 8.360 nan 0.000 0.422 252 L N 3.320 124.551 121.223 0.013 0.000 2.272 252 L HA 0.452 4.792 4.340 0.000 0.000 0.289 252 L C -0.612 176.251 176.870 -0.013 0.000 1.032 252 L CA -0.062 54.774 54.840 -0.006 0.000 0.810 252 L CB 0.448 42.503 42.059 -0.008 0.000 1.205 252 L HN 0.365 nan 8.230 nan 0.000 0.422 253 R N 1.966 122.454 120.500 -0.020 0.000 2.905 253 R HA 0.447 4.787 4.340 0.000 0.000 0.260 253 R C -1.098 175.195 176.300 -0.011 0.000 1.086 253 R CA -0.820 55.271 56.100 -0.015 0.000 0.978 253 R CB 1.110 31.405 30.300 -0.009 0.000 1.215 253 R HN 0.784 nan 8.270 nan 0.000 0.480 254 D N -0.493 119.906 120.400 -0.002 0.000 2.414 254 D HA 0.046 4.686 4.640 0.000 0.000 0.251 254 D C 1.542 177.862 176.300 0.033 0.000 1.252 254 D CA -0.455 53.547 54.000 0.004 0.000 0.999 254 D CB 0.372 41.172 40.800 0.000 0.000 1.093 254 D HN 0.582 nan 8.370 nan 0.000 0.515 255 I N -3.627 116.971 120.570 0.047 0.000 2.567 255 I HA 0.086 4.256 4.170 0.000 0.000 0.257 255 I C 1.518 177.733 176.117 0.163 0.000 1.184 255 I CA 1.177 62.551 61.300 0.123 0.000 1.451 255 I CB -0.575 37.487 38.000 0.103 0.000 1.089 255 I HN 0.390 nan 8.210 nan 0.000 0.441 256 G N 0.894 109.731 108.800 0.062 0.000 3.284 256 G HA2 0.373 4.333 3.960 0.000 0.000 0.236 256 G HA3 0.373 4.333 3.960 0.000 0.000 0.236 256 G C 0.948 175.845 174.900 -0.005 0.000 1.158 256 G CA -0.257 44.846 45.100 0.005 0.000 0.774 256 G HN 0.470 nan 8.290 nan 0.000 0.545 257 L N -1.507 119.742 121.223 0.043 0.000 4.560 257 L HA -0.174 4.166 4.340 0.000 0.000 0.415 257 L C 1.507 178.365 176.870 -0.020 0.000 1.123 257 L CA -0.009 54.842 54.840 0.019 0.000 0.991 257 L CB -1.869 40.192 42.059 0.003 0.000 2.127 257 L HN 0.366 nan 8.230 nan 0.000 0.765 258 G N -0.297 108.492 108.800 -0.019 0.000 2.510 258 G HA2 0.533 4.493 3.960 0.000 0.000 0.280 258 G HA3 0.533 4.493 3.960 0.000 0.000 0.280 258 G C -2.511 172.376 174.900 -0.020 0.000 1.386 258 G CA -0.845 44.239 45.100 -0.026 0.000 1.047 258 G HN -0.023 nan 8.290 nan 0.000 0.527 259 P HA 0.145 nan 4.420 nan 0.000 0.268 259 P C -0.117 177.175 177.300 -0.014 0.000 1.205 259 P CA -0.206 62.884 63.100 -0.017 0.000 0.771 259 P CB 0.612 32.303 31.700 -0.016 0.000 0.858 260 M N 6.070 125.662 119.600 -0.013 0.000 2.217 260 M HA 0.253 4.733 4.480 0.000 0.000 0.352 260 M C -2.325 173.968 176.300 -0.011 0.000 1.376 260 M CA -1.779 53.514 55.300 -0.012 0.000 1.107 260 M CB -0.501 32.092 32.600 -0.013 0.000 1.723 260 M HN 0.174 nan 8.290 nan 0.000 0.461 261 P HA 0.147 nan 4.420 nan 0.000 0.272 261 P C 0.650 177.944 177.300 -0.010 0.000 1.240 261 P CA -0.426 62.668 63.100 -0.010 0.000 0.791 261 P CB 0.491 32.185 31.700 -0.009 0.000 0.978 262 L N -0.688 120.530 121.223 -0.009 0.000 2.064 262 L HA -0.183 4.157 4.340 0.000 0.000 0.216 262 L C 1.239 178.104 176.870 -0.009 0.000 1.077 262 L CA 1.634 56.469 54.840 -0.008 0.000 0.766 262 L CB -0.803 41.252 42.059 -0.007 0.000 0.890 262 L HN 0.622 nan 8.230 nan 0.000 0.435 263 N N -1.581 117.114 118.700 -0.010 0.000 3.106 263 N HA 0.487 5.227 4.740 0.000 0.000 0.253 263 N C -0.237 175.266 175.510 -0.012 0.000 1.506 263 N CA 0.314 53.358 53.050 -0.011 0.000 0.876 263 N CB 1.884 40.365 38.487 -0.010 0.000 1.452 263 N HN 0.074 nan 8.380 nan 0.000 0.542 264 G N -0.187 108.605 108.800 -0.014 0.000 2.428 264 G HA2 -0.042 3.918 3.960 0.000 0.000 0.202 264 G HA3 -0.042 3.918 3.960 0.000 0.000 0.202 264 G C -1.415 173.474 174.900 -0.017 0.000 1.247 264 G CA -0.209 44.883 45.100 -0.014 0.000 1.020 264 G HN 0.792 nan 8.290 nan 0.000 0.529 265 S N 0.224 115.915 115.700 -0.015 0.000 2.545 265 S HA 0.715 5.185 4.470 0.000 0.000 0.275 265 S C 0.709 175.298 174.600 -0.018 0.000 1.299 265 S CA 0.542 58.731 58.200 -0.017 0.000 1.048 265 S CB 1.185 64.380 63.200 -0.009 0.000 0.938 265 S HN 1.835 nan 8.310 nan 0.000 0.496 266 G N 1.122 109.903 108.800 -0.032 0.000 2.721 266 G HA2 0.698 4.659 3.960 0.000 0.000 0.296 266 G HA3 0.698 4.659 3.960 0.000 0.000 0.296 266 G C -1.664 173.190 174.900 -0.077 0.000 1.383 266 G CA -0.823 44.255 45.100 -0.038 0.000 0.788 266 G HN 0.520 nan 8.290 nan 0.000 0.500 267 R N -0.993 119.448 120.500 -0.099 0.000 2.574 267 R HA 0.651 4.991 4.340 0.000 0.000 0.288 267 R C -1.709 174.513 176.300 -0.131 0.000 1.004 267 R CA -0.658 55.324 56.100 -0.196 0.000 0.895 267 R CB 1.691 31.754 30.300 -0.396 0.000 1.191 267 R HN 0.536 nan 8.270 nan 0.000 0.444 268 L N 5.194 126.346 121.223 -0.117 0.000 2.296 268 L HA 0.616 4.956 4.340 0.000 0.000 0.286 268 L C -1.727 175.123 176.870 -0.034 0.000 1.023 268 L CA -0.343 54.466 54.840 -0.051 0.000 0.812 268 L CB 1.217 43.255 42.059 -0.035 0.000 1.223 268 L HN 0.608 nan 8.230 nan 0.000 0.421 269 L N 5.865 127.113 121.223 0.042 0.000 2.362 269 L HA 0.797 5.137 4.340 0.000 0.000 0.271 269 L C -0.563 176.426 176.870 0.198 0.000 1.002 269 L CA -0.624 54.294 54.840 0.131 0.000 0.818 269 L CB 1.932 44.120 42.059 0.216 0.000 1.298 269 L HN 0.417 nan 8.230 nan 0.000 0.420 270 V N 1.417 121.386 119.914 0.092 0.000 2.925 270 V HA 0.980 5.101 4.120 0.000 0.000 0.311 270 V C -1.290 174.611 176.094 -0.323 0.000 1.104 270 V CA -0.226 62.017 62.300 -0.094 0.000 0.954 270 V CB 2.054 33.838 31.823 -0.065 0.000 1.022 270 V HN 0.933 nan 8.190 nan 0.000 0.427 271 A N 4.380 126.796 122.820 -0.673 0.000 2.455 271 A HA 1.055 5.376 4.320 0.000 0.000 0.300 271 A C -0.658 176.695 177.584 -0.385 0.000 1.040 271 A CA 0.000 51.688 52.037 -0.581 0.000 0.697 271 A CB 1.871 20.326 19.000 -0.908 0.000 1.265 271 A HN 2.243 nan 8.150 nan 0.000 0.407 272 A N 1.655 124.346 122.820 -0.215 0.000 2.594 272 A HA 0.836 5.156 4.320 0.000 0.000 0.295 272 A C -0.828 176.699 177.584 -0.096 0.000 1.071 272 A CA -0.701 51.252 52.037 -0.140 0.000 0.685 272 A CB 1.294 20.232 19.000 -0.105 0.000 1.285 272 A HN 0.799 nan 8.150 nan 0.000 0.405 273 R N 0.179 120.636 120.500 -0.071 0.000 2.393 273 R HA 0.614 4.954 4.340 0.000 0.000 0.310 273 R C -1.658 174.619 176.300 -0.037 0.000 0.968 273 R CA -0.574 55.495 56.100 -0.052 0.000 0.867 273 R CB 1.417 31.691 30.300 -0.044 0.000 1.124 273 R HN 0.454 nan 8.270 nan 0.000 0.450 274 L N 3.054 124.259 121.223 -0.029 0.000 2.318 274 L HA 0.386 4.726 4.340 0.000 0.000 0.277 274 L C 0.921 177.785 176.870 -0.010 0.000 1.008 274 L CA 0.383 55.213 54.840 -0.017 0.000 0.846 274 L CB 1.492 43.544 42.059 -0.012 0.000 1.220 274 L HN 0.960 nan 8.230 nan 0.000 0.423 275 G N 2.629 111.424 108.800 -0.008 0.000 2.565 275 G HA2 -0.390 3.570 3.960 0.000 0.000 0.295 275 G HA3 -0.390 3.570 3.960 0.000 0.000 0.295 275 G C 0.727 175.621 174.900 -0.010 0.000 1.165 275 G CA 0.580 45.679 45.100 -0.003 0.000 0.977 275 G HN 0.705 nan 8.290 nan 0.000 0.546 276 T N -2.031 112.517 114.554 -0.009 0.000 3.092 276 T HA 0.498 4.848 4.350 0.000 0.000 0.258 276 T C 0.687 175.358 174.700 -0.050 0.000 1.031 276 T CA 1.266 63.351 62.100 -0.025 0.000 0.925 276 T CB 0.343 69.199 68.868 -0.020 0.000 1.036 276 T HN 0.760 nan 8.240 nan 0.000 0.544 277 T N 2.902 117.431 114.554 -0.042 0.000 2.749 277 T HA 0.426 4.776 4.350 0.000 0.000 0.287 277 T C -0.349 174.318 174.700 -0.056 0.000 0.970 277 T CA -0.683 61.380 62.100 -0.063 0.000 0.980 277 T CB 1.574 70.428 68.868 -0.023 0.000 0.924 277 T HN 0.257 nan 8.240 nan 0.000 0.456 278 R N 4.141 124.599 120.500 -0.071 0.000 2.229 278 R HA 0.528 4.868 4.340 0.000 0.000 0.328 278 R C -1.031 175.235 176.300 -0.058 0.000 1.009 278 R CA -0.516 55.544 56.100 -0.067 0.000 0.864 278 R CB 0.359 30.615 30.300 -0.074 0.000 1.085 278 R HN 0.585 nan 8.270 nan 0.000 0.453 279 L N 5.939 127.127 121.223 -0.058 0.000 2.334 279 L HA 0.578 4.918 4.340 0.000 0.000 0.273 279 L C -0.566 176.269 176.870 -0.059 0.000 1.013 279 L CA -1.021 53.792 54.840 -0.044 0.000 0.816 279 L CB 1.838 43.875 42.059 -0.036 0.000 1.278 279 L HN 0.491 nan 8.230 nan 0.000 0.431 280 L N 1.457 122.664 121.223 -0.026 0.000 2.354 280 L HA 0.715 5.055 4.340 0.000 0.000 0.264 280 L C -1.251 175.626 176.870 0.011 0.000 1.008 280 L CA -0.620 54.212 54.840 -0.014 0.000 0.819 280 L CB 2.351 44.437 42.059 0.046 0.000 1.339 280 L HN 0.510 nan 8.230 nan 0.000 0.420 281 D N 0.590 121.000 120.400 0.016 0.000 2.622 281 D HA 0.475 5.116 4.640 0.000 0.000 0.255 281 D C -1.866 174.453 176.300 0.032 0.000 1.246 281 D CA -0.306 53.710 54.000 0.026 0.000 0.795 281 D CB 2.714 43.517 40.800 0.005 0.000 1.369 281 D HN 0.728 nan 8.370 nan 0.000 0.425 282 N N 0.188 118.897 118.700 0.015 0.000 2.961 282 N HA 0.643 5.384 4.740 0.000 0.000 0.245 282 N C -1.765 173.704 175.510 -0.069 0.000 1.404 282 N CA -0.767 52.263 53.050 -0.033 0.000 0.880 282 N CB 1.662 40.115 38.487 -0.057 0.000 1.461 282 N HN 0.407 nan 8.380 nan 0.000 0.510 283 I N -0.309 120.191 120.570 -0.117 0.000 2.918 283 I HA 0.724 4.894 4.170 0.000 0.000 0.301 283 I C -0.951 175.078 176.117 -0.148 0.000 1.312 283 I CA -1.089 60.149 61.300 -0.103 0.000 1.007 283 I CB 2.087 40.056 38.000 -0.051 0.000 1.281 283 I HN 0.968 nan 8.210 nan 0.000 0.440 284 A N 6.995 129.743 122.820 -0.120 0.000 2.462 284 A HA 0.582 4.903 4.320 0.000 0.000 0.243 284 A C -0.716 176.812 177.584 -0.094 0.000 1.076 284 A CA 0.090 52.060 52.037 -0.112 0.000 0.773 284 A CB 0.110 19.071 19.000 -0.066 0.000 1.010 284 A HN 0.467 nan 8.150 nan 0.000 0.493 285 I N 1.806 122.324 120.570 -0.088 0.000 2.582 285 I HA 0.371 4.541 4.170 0.000 0.000 0.292 285 I C -0.688 175.391 176.117 -0.064 0.000 1.066 285 I CA -0.508 60.745 61.300 -0.078 0.000 1.053 285 I CB 1.974 39.934 38.000 -0.067 0.000 1.241 285 I HN 0.589 nan 8.210 nan 0.000 0.421 286 E N 5.735 125.895 120.200 -0.066 0.000 2.155 286 E HA 0.387 4.738 4.350 0.000 0.000 0.264 286 E C -0.515 176.058 176.600 -0.044 0.000 0.886 286 E CA -0.787 55.583 56.400 -0.050 0.000 0.752 286 E CB 2.391 32.061 29.700 -0.050 0.000 1.133 286 E HN 0.262 nan 8.360 nan 0.000 0.414 287 I N 2.524 123.075 120.570 -0.033 0.000 2.363 287 I HA 0.354 4.524 4.170 0.000 0.000 0.292 287 I C 1.117 177.222 176.117 -0.021 0.000 1.075 287 I CA 0.714 61.998 61.300 -0.026 0.000 1.333 287 I CB -0.425 37.563 38.000 -0.020 0.000 1.415 287 I HN 0.640 nan 8.210 nan 0.000 0.502 288 G N 0.000 108.788 108.800 -0.020 0.000 5.446 288 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 288 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 288 G CA 0.000 45.091 45.100 -0.014 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925