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 3fa5_1_B DATA FIRST_RESID 6 DATA SEQUENCE GKPCIICVAI TGSLPTKENN PAVPITLAEQ VESTHEAFEA GASIAHCHVR DATA SEQUENCE DDEGRPTSDP DRFAALKEGL ERHCPGXIVQ LSTGGRSGAG QARGAXLPLC DATA SEQUENCE PDXASLSVGS NNFPTRVYEN PPDLVDWLAA EXLKYDIKPE IEAFDLSHIL DATA SEQUENCE QAKRXAGDGR LAGTPYVQFV XGVRNAXPAD RDVFDYYIHT VRRLFGEDAP DATA SEQUENCE WCAAGIGPSQ IVLNEWAISS GGHARTGLED NVRLDRDRLA PSNAALVGRA DATA SEQUENCE VELCEKYERP VATWRQARQI LGLRXV 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.914 174.900 0.023 0.000 0.946 6 G CA 0.000 45.120 45.100 0.033 0.000 0.502 7 K N 1.117 121.528 120.400 0.019 0.000 2.218 7 K HA 0.827 5.147 4.320 -0.000 0.000 0.276 7 K C -2.431 174.180 176.600 0.019 0.000 1.022 7 K CA -1.496 54.799 56.287 0.014 0.000 0.946 7 K CB 0.051 32.554 32.500 0.005 0.000 1.000 7 K HN 0.234 nan 8.250 nan 0.000 0.468 8 P HA 0.139 nan 4.420 nan 0.000 0.267 8 P C -0.536 176.826 177.300 0.104 0.000 1.200 8 P CA -0.504 62.624 63.100 0.047 0.000 0.772 8 P CB 0.696 32.413 31.700 0.029 0.000 0.855 9 C N 5.365 124.725 119.300 0.101 0.000 2.322 9 C HA 0.521 4.981 4.460 -0.000 0.000 0.324 9 C C -0.099 175.004 174.990 0.189 0.000 1.249 9 C CA -0.768 58.349 59.018 0.164 0.000 1.453 9 C CB -1.242 26.532 27.740 0.057 0.000 2.145 9 C HN 0.461 nan 8.230 nan 0.000 0.466 10 I N 6.816 127.564 120.570 0.298 0.000 2.441 10 I HA 0.306 4.476 4.170 -0.000 0.000 0.287 10 I C 0.017 176.205 176.117 0.118 0.000 1.049 10 I CA 0.307 61.655 61.300 0.080 0.000 1.381 10 I CB 0.810 38.713 38.000 -0.162 0.000 1.409 10 I HN 0.512 nan 8.210 nan 0.000 0.523 11 I N 6.393 127.020 120.570 0.095 0.000 2.339 11 I HA 0.232 4.402 4.170 -0.000 0.000 0.290 11 I C -0.133 176.043 176.117 0.097 0.000 0.994 11 I CA -0.370 60.986 61.300 0.094 0.000 1.191 11 I CB 1.545 39.595 38.000 0.084 0.000 1.343 11 I HN 0.604 nan 8.210 nan 0.000 0.458 12 C N 7.177 126.534 119.300 0.095 0.000 2.365 12 C HA 0.686 5.146 4.460 -0.000 0.000 0.351 12 C C -0.125 174.920 174.990 0.092 0.000 1.240 12 C CA -0.348 58.730 59.018 0.100 0.000 2.062 12 C CB 1.084 28.888 27.740 0.107 0.000 2.387 12 C HN 0.638 nan 8.230 nan 0.000 0.537 13 V N 6.596 126.573 119.914 0.106 0.000 2.409 13 V HA 0.748 4.868 4.120 -0.000 0.000 0.291 13 V C 0.214 176.388 176.094 0.133 0.000 1.020 13 V CA -0.011 62.349 62.300 0.099 0.000 0.848 13 V CB 1.339 33.218 31.823 0.093 0.000 0.990 13 V HN 1.242 nan 8.190 nan 0.000 0.430 14 A N 6.942 129.834 122.820 0.119 0.000 2.341 14 A HA 0.488 4.808 4.320 -0.000 0.000 0.326 14 A C 0.887 178.540 177.584 0.116 0.000 1.402 14 A CA -0.338 51.805 52.037 0.177 0.000 0.957 14 A CB 0.170 19.225 19.000 0.092 0.000 1.151 14 A HN 1.196 nan 8.150 nan 0.000 0.533 15 I N -0.160 120.485 120.570 0.125 0.000 2.500 15 I HA 0.015 4.185 4.170 -0.000 0.000 0.252 15 I C 1.086 177.224 176.117 0.035 0.000 1.142 15 I CA 1.857 63.200 61.300 0.072 0.000 1.451 15 I CB 0.045 38.088 38.000 0.072 0.000 1.093 15 I HN 0.374 nan 8.210 nan 0.000 0.430 16 T N -0.463 114.102 114.554 0.018 0.000 3.254 16 T HA 0.424 4.774 4.350 -0.000 0.000 0.267 16 T C 0.960 175.585 174.700 -0.126 0.000 0.946 16 T CA 0.437 62.520 62.100 -0.028 0.000 0.991 16 T CB 0.224 69.095 68.868 0.004 0.000 1.205 16 T HN 0.676 nan 8.240 nan 0.000 0.494 17 G N 1.857 110.461 108.800 -0.328 0.000 2.633 17 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.263 17 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.263 17 G C 0.867 175.519 174.900 -0.413 0.000 1.310 17 G CA 0.655 45.287 45.100 -0.780 0.000 0.914 17 G HN 0.965 nan 8.290 nan 0.000 0.569 18 S N -1.344 114.242 115.700 -0.189 0.000 2.505 18 S HA 0.374 4.843 4.470 -0.000 0.000 0.216 18 S C 2.116 176.730 174.600 0.022 0.000 1.018 18 S CA 0.929 59.166 58.200 0.062 0.000 0.911 18 S CB 0.277 63.608 63.200 0.219 0.000 0.818 18 S HN 0.639 nan 8.310 nan 0.000 0.497 19 L N 0.451 121.662 121.223 -0.020 0.000 2.362 19 L HA 0.330 4.670 4.340 -0.000 0.000 0.204 19 L C -1.994 174.862 176.870 -0.024 0.000 1.060 19 L CA -0.569 54.261 54.840 -0.016 0.000 0.827 19 L CB -1.457 40.583 42.059 -0.032 0.000 1.027 19 L HN 0.107 nan 8.230 nan 0.000 0.474 20 P HA 0.020 nan 4.420 nan 0.000 0.264 20 P C -0.295 176.992 177.300 -0.021 0.000 1.183 20 P CA 0.621 63.702 63.100 -0.031 0.000 0.763 20 P CB 0.581 32.258 31.700 -0.039 0.000 0.807 21 T N -0.682 113.863 114.554 -0.016 0.000 2.926 21 T HA 0.346 4.696 4.350 -0.000 0.000 0.289 21 T C 0.967 175.660 174.700 -0.011 0.000 1.054 21 T CA -0.858 61.236 62.100 -0.011 0.000 1.015 21 T CB 1.305 70.169 68.868 -0.007 0.000 1.167 21 T HN 0.031 nan 8.240 nan 0.000 0.526 22 K N 0.355 120.750 120.400 -0.009 0.000 2.280 22 K HA -0.051 4.268 4.320 -0.000 0.000 0.202 22 K C 1.686 178.282 176.600 -0.008 0.000 1.047 22 K CA 1.168 57.450 56.287 -0.008 0.000 0.942 22 K CB -0.237 32.258 32.500 -0.008 0.000 0.739 22 K HN 0.633 nan 8.250 nan 0.000 0.457 23 E N 0.472 120.668 120.200 -0.007 0.000 2.112 23 E HA -0.035 4.315 4.350 -0.000 0.000 0.190 23 E C 1.598 178.194 176.600 -0.008 0.000 0.979 23 E CA 0.842 57.238 56.400 -0.007 0.000 0.814 23 E CB -0.264 29.433 29.700 -0.006 0.000 0.762 23 E HN 0.398 nan 8.360 nan 0.000 0.460 24 N N 0.433 119.127 118.700 -0.010 0.000 2.061 24 N HA -0.150 4.590 4.740 -0.000 0.000 0.193 24 N C 0.244 175.748 175.510 -0.011 0.000 1.030 24 N CA 1.184 54.227 53.050 -0.012 0.000 0.856 24 N CB 0.013 38.490 38.487 -0.015 0.000 1.023 24 N HN -0.014 nan 8.380 nan 0.000 0.424 25 N N -1.814 116.880 118.700 -0.010 0.000 2.777 25 N HA 0.108 4.848 4.740 -0.000 0.000 0.260 25 N C -2.588 172.917 175.510 -0.008 0.000 1.113 25 N CA -1.454 51.591 53.050 -0.009 0.000 0.996 25 N CB 1.449 39.930 38.487 -0.010 0.000 1.584 25 N HN -0.226 nan 8.380 nan 0.000 0.573 26 P HA -0.027 nan 4.420 nan 0.000 0.225 26 P C 0.869 178.166 177.300 -0.005 0.000 1.148 26 P CA 0.686 63.783 63.100 -0.006 0.000 0.779 26 P CB 0.218 31.915 31.700 -0.005 0.000 0.780 27 A N -0.105 122.713 122.820 -0.003 0.000 2.121 27 A HA -0.002 4.318 4.320 -0.000 0.000 0.218 27 A C 1.182 178.766 177.584 -0.000 0.000 1.154 27 A CA 0.412 52.449 52.037 -0.000 0.000 0.679 27 A CB -1.123 17.878 19.000 0.002 0.000 0.795 27 A HN 0.069 nan 8.150 nan 0.000 0.458 28 V N 3.127 123.038 119.914 -0.004 0.000 2.458 28 V HA 0.106 4.225 4.120 -0.000 0.000 0.287 28 V C -2.134 173.957 176.094 -0.005 0.000 1.009 28 V CA -0.952 61.345 62.300 -0.006 0.000 1.091 28 V CB 0.403 32.219 31.823 -0.012 0.000 0.960 28 V HN 0.327 nan 8.190 nan 0.000 0.476 29 P HA 0.270 nan 4.420 nan 0.000 0.287 29 P C 0.278 177.572 177.300 -0.009 0.000 1.294 29 P CA -0.145 62.952 63.100 -0.004 0.000 0.776 29 P CB 1.557 33.259 31.700 0.003 0.000 0.889 30 I N 1.507 122.069 120.570 -0.014 0.000 3.300 30 I HA 0.032 4.202 4.170 -0.000 0.000 0.279 30 I C 1.580 177.681 176.117 -0.026 0.000 1.172 30 I CA 1.028 62.317 61.300 -0.019 0.000 1.431 30 I CB -1.000 36.990 38.000 -0.016 0.000 1.240 30 I HN 0.292 nan 8.210 nan 0.000 0.453 31 T N -0.914 113.625 114.554 -0.024 0.000 2.847 31 T HA 0.291 4.641 4.350 -0.000 0.000 0.279 31 T C 1.110 175.792 174.700 -0.031 0.000 0.984 31 T CA -0.496 61.587 62.100 -0.029 0.000 0.988 31 T CB 1.768 70.621 68.868 -0.025 0.000 1.040 31 T HN 0.007 nan 8.240 nan 0.000 0.528 32 L N 1.580 122.782 121.223 -0.034 0.000 2.017 32 L HA 0.106 4.446 4.340 -0.000 0.000 0.208 32 L C 2.750 179.603 176.870 -0.028 0.000 1.073 32 L CA 2.472 57.293 54.840 -0.031 0.000 0.745 32 L CB -1.576 40.467 42.059 -0.028 0.000 0.894 32 L HN 0.927 nan 8.230 nan 0.000 0.432 33 A N -0.782 122.018 122.820 -0.032 0.000 1.877 33 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 33 A C 2.171 179.729 177.584 -0.043 0.000 1.186 33 A CA 1.847 53.857 52.037 -0.045 0.000 0.620 33 A CB -0.712 18.261 19.000 -0.044 0.000 0.822 33 A HN 0.618 nan 8.150 nan 0.000 0.443 34 E N -0.438 119.744 120.200 -0.030 0.000 2.085 34 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 34 E C 2.346 178.940 176.600 -0.012 0.000 0.994 34 E CA 1.529 57.916 56.400 -0.021 0.000 0.801 34 E CB -0.210 29.480 29.700 -0.017 0.000 0.743 34 E HN 0.730 nan 8.360 nan 0.000 0.453 35 Q N 0.172 119.966 119.800 -0.011 0.000 2.050 35 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 35 Q C 2.415 178.423 176.000 0.012 0.000 0.980 35 Q CA 1.346 57.151 55.803 0.003 0.000 0.840 35 Q CB -0.007 28.729 28.738 -0.004 0.000 0.898 35 Q HN 0.166 nan 8.270 nan 0.000 0.424 36 V N 1.242 121.155 119.914 -0.001 0.000 2.343 36 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 36 V C 2.230 178.331 176.094 0.013 0.000 1.051 36 V CA 2.126 64.430 62.300 0.007 0.000 1.036 36 V CB -0.619 31.188 31.823 -0.026 0.000 0.654 36 V HN 0.438 nan 8.190 nan 0.000 0.451 37 E N 0.092 120.276 120.200 -0.027 0.000 2.051 37 E HA -0.260 4.090 4.350 -0.000 0.000 0.192 37 E C 2.421 179.059 176.600 0.063 0.000 0.991 37 E CA 1.677 58.069 56.400 -0.014 0.000 0.799 37 E CB -0.294 29.379 29.700 -0.045 0.000 0.748 37 E HN 0.488 nan 8.360 nan 0.000 0.449 38 S N -0.797 114.931 115.700 0.046 0.000 2.370 38 S HA -0.147 4.323 4.470 -0.000 0.000 0.226 38 S C 1.964 176.618 174.600 0.089 0.000 1.033 38 S CA 1.903 60.138 58.200 0.058 0.000 1.011 38 S CB -0.493 62.730 63.200 0.038 0.000 0.852 38 S HN 0.441 nan 8.310 nan 0.000 0.457 39 T N 0.933 115.543 114.554 0.093 0.000 2.821 39 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 39 T C 1.731 176.530 174.700 0.166 0.000 1.046 39 T CA 1.271 63.433 62.100 0.103 0.000 1.139 39 T CB -0.591 68.311 68.868 0.058 0.000 0.871 39 T HN 0.557 nan 8.240 nan 0.000 0.454 40 H N 1.682 120.812 119.070 0.100 0.000 2.319 40 H HA -0.082 4.474 4.556 -0.000 0.000 0.299 40 H C 2.034 177.455 175.328 0.156 0.000 1.092 40 H CA 1.898 58.043 56.048 0.163 0.000 1.302 40 H CB 0.015 29.836 29.762 0.097 0.000 1.373 40 H HN 0.491 nan 8.280 nan 0.000 0.497 41 E N 0.217 120.560 120.200 0.239 0.000 2.051 41 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 41 E C 2.461 179.117 176.600 0.093 0.000 0.991 41 E CA 1.035 57.522 56.400 0.145 0.000 0.799 41 E CB -0.107 29.662 29.700 0.116 0.000 0.748 41 E HN 0.521 nan 8.360 nan 0.000 0.449 42 A N 0.899 123.788 122.820 0.114 0.000 1.898 42 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 42 A C 1.984 179.660 177.584 0.155 0.000 1.181 42 A CA 0.996 53.100 52.037 0.112 0.000 0.620 42 A CB -0.651 18.414 19.000 0.108 0.000 0.819 42 A HN 0.301 nan 8.150 nan 0.000 0.442 43 F N 1.299 121.237 119.950 -0.020 0.000 2.069 43 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 43 F C 2.215 177.989 175.800 -0.045 0.000 1.113 43 F CA 2.043 60.020 58.000 -0.038 0.000 1.214 43 F CB -0.683 38.263 39.000 -0.090 0.000 0.978 43 F HN 0.393 nan 8.300 nan 0.000 0.474 44 E N 0.053 120.152 120.200 -0.168 0.000 2.118 44 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 44 E C 2.260 178.798 176.600 -0.104 0.000 0.992 44 E CA 1.132 57.395 56.400 -0.229 0.000 0.804 44 E CB -0.499 29.100 29.700 -0.169 0.000 0.741 44 E HN 0.458 nan 8.360 nan 0.000 0.458 45 A N 0.197 123.004 122.820 -0.023 0.000 2.121 45 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 45 A C 1.858 179.447 177.584 0.009 0.000 1.154 45 A CA 1.477 53.515 52.037 0.002 0.000 0.679 45 A CB -0.186 18.831 19.000 0.029 0.000 0.795 45 A HN 0.411 nan 8.150 nan 0.000 0.458 46 G N -3.045 105.766 108.800 0.018 0.000 2.227 46 G HA2 0.245 4.205 3.960 -0.000 0.000 0.168 46 G HA3 0.245 4.205 3.960 -0.000 0.000 0.168 46 G C 0.323 175.285 174.900 0.104 0.000 1.006 46 G CA 0.017 45.141 45.100 0.039 0.000 0.684 46 G HN 1.420 nan 8.290 nan 0.000 0.489 47 A N 0.827 123.733 122.820 0.143 0.000 2.511 47 A HA 0.633 4.953 4.320 -0.000 0.000 0.242 47 A C 1.462 179.213 177.584 0.279 0.000 1.069 47 A CA 1.369 53.512 52.037 0.177 0.000 0.763 47 A CB 0.412 19.507 19.000 0.159 0.000 1.001 47 A HN 1.589 nan 8.150 nan 0.000 0.498 48 S N 1.360 117.190 115.700 0.218 0.000 2.559 48 S HA 0.375 4.845 4.470 -0.000 0.000 0.226 48 S C 0.204 174.882 174.600 0.130 0.000 1.030 48 S CA -0.068 58.286 58.200 0.257 0.000 0.956 48 S CB -0.182 63.158 63.200 0.234 0.000 0.900 48 S HN 0.554 nan 8.310 nan 0.000 0.510 49 I N 1.648 122.273 120.570 0.093 0.000 2.545 49 I HA 0.673 4.843 4.170 -0.000 0.000 0.292 49 I C -0.642 175.516 176.117 0.068 0.000 1.040 49 I CA -1.214 60.121 61.300 0.059 0.000 1.068 49 I CB 2.141 40.190 38.000 0.081 0.000 1.251 49 I HN 0.173 nan 8.210 nan 0.000 0.424 50 A N 3.989 126.834 122.820 0.041 0.000 2.273 50 A HA 0.479 4.799 4.320 -0.000 0.000 0.315 50 A C -0.962 176.692 177.584 0.117 0.000 1.256 50 A CA -0.367 51.712 52.037 0.069 0.000 0.851 50 A CB 0.151 19.157 19.000 0.008 0.000 1.172 50 A HN 0.811 nan 8.150 nan 0.000 0.508 51 H N 1.385 120.509 119.070 0.090 0.000 2.652 51 H HA 0.490 5.045 4.556 -0.000 0.000 0.298 51 H C -0.880 174.565 175.328 0.195 0.000 1.076 51 H CA -0.224 55.904 56.048 0.133 0.000 1.360 51 H CB 0.565 30.413 29.762 0.143 0.000 1.421 51 H HN 0.594 nan 8.280 nan 0.000 0.464 52 C N 6.536 125.739 119.300 -0.162 0.000 2.322 52 C HA 0.370 4.830 4.460 -0.000 0.000 0.324 52 C C -0.178 174.934 174.990 0.202 0.000 1.284 52 C CA -0.641 58.425 59.018 0.081 0.000 1.606 52 C CB -0.167 27.663 27.740 0.151 0.000 2.251 52 C HN 0.886 nan 8.230 nan 0.000 0.502 53 H N 0.730 119.842 119.070 0.070 0.000 2.651 53 H HA 0.715 5.271 4.556 -0.000 0.000 0.353 53 H C -0.381 174.845 175.328 -0.171 0.000 1.178 53 H CA -0.620 55.469 56.048 0.068 0.000 1.224 53 H CB 2.129 31.941 29.762 0.082 0.000 1.702 53 H HN 0.560 nan 8.280 nan 0.000 0.550 54 V N -0.400 119.347 119.914 -0.278 0.000 2.960 54 V HA 0.659 4.778 4.120 -0.000 0.000 0.315 54 V C -0.386 175.614 176.094 -0.156 0.000 1.087 54 V CA -1.080 61.018 62.300 -0.336 0.000 0.982 54 V CB 2.354 33.773 31.823 -0.675 0.000 1.039 54 V HN 0.646 nan 8.190 nan 0.000 0.437 55 R N 1.309 121.743 120.500 -0.111 0.000 2.854 55 R HA 0.535 4.875 4.340 -0.000 0.000 0.271 55 R C -0.944 175.318 176.300 -0.064 0.000 0.996 55 R CA -0.474 55.591 56.100 -0.058 0.000 0.961 55 R CB 1.917 32.200 30.300 -0.028 0.000 1.182 55 R HN 1.082 nan 8.270 nan 0.000 0.479 56 D N -0.632 119.745 120.400 -0.038 0.000 2.425 56 D HA 0.039 4.679 4.640 -0.000 0.000 0.274 56 D C 0.252 176.536 176.300 -0.026 0.000 1.242 56 D CA -0.291 53.690 54.000 -0.032 0.000 1.060 56 D CB 0.382 41.172 40.800 -0.017 0.000 1.112 56 D HN 0.230 nan 8.370 nan 0.000 0.561 57 D N -1.173 119.215 120.400 -0.020 0.000 2.312 57 D HA -0.073 4.567 4.640 -0.000 0.000 0.211 57 D C 1.131 177.424 176.300 -0.012 0.000 0.964 57 D CA 0.671 54.661 54.000 -0.016 0.000 0.877 57 D CB 0.111 40.903 40.800 -0.013 0.000 0.924 57 D HN 0.396 nan 8.370 nan 0.000 0.515 58 E N -0.485 119.710 120.200 -0.009 0.000 2.474 58 E HA 0.158 4.508 4.350 -0.000 0.000 0.194 58 E C 1.315 177.912 176.600 -0.005 0.000 1.041 58 E CA 0.416 56.813 56.400 -0.005 0.000 0.874 58 E CB 0.538 30.238 29.700 -0.001 0.000 0.914 58 E HN 0.230 nan 8.360 nan 0.000 0.498 59 G N 2.093 110.888 108.800 -0.009 0.000 2.130 59 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.216 59 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.216 59 G C 0.029 174.928 174.900 -0.001 0.000 0.999 59 G CA -0.099 44.996 45.100 -0.008 0.000 0.686 59 G HN 0.167 nan 8.290 nan 0.000 0.515 60 R N 0.628 121.129 120.500 0.002 0.000 2.598 60 R HA 0.537 4.877 4.340 -0.000 0.000 0.279 60 R C -2.383 173.930 176.300 0.021 0.000 0.984 60 R CA -2.035 54.073 56.100 0.014 0.000 0.999 60 R CB 1.485 31.795 30.300 0.016 0.000 1.114 60 R HN 0.081 nan 8.270 nan 0.000 0.493 61 P HA -0.040 nan 4.420 nan 0.000 0.268 61 P C -0.521 176.813 177.300 0.055 0.000 1.204 61 P CA 0.251 63.393 63.100 0.070 0.000 0.768 61 P CB 1.040 32.808 31.700 0.114 0.000 0.842 62 T N 0.543 115.120 114.554 0.038 0.000 2.868 62 T HA 0.346 4.696 4.350 -0.000 0.000 0.306 62 T C 0.474 175.208 174.700 0.057 0.000 1.224 62 T CA -0.405 61.715 62.100 0.033 0.000 1.012 62 T CB 0.813 69.677 68.868 -0.007 0.000 1.221 62 T HN 0.113 nan 8.240 nan 0.000 0.499 63 S N 1.811 117.584 115.700 0.122 0.000 2.557 63 S HA 0.183 4.653 4.470 -0.000 0.000 0.223 63 S C 0.135 174.895 174.600 0.267 0.000 0.969 63 S CA -0.383 57.980 58.200 0.272 0.000 0.927 63 S CB -0.209 63.120 63.200 0.214 0.000 0.806 63 S HN 0.852 nan 8.310 nan 0.000 0.489 64 D N 3.095 123.562 120.400 0.113 0.000 2.662 64 D HA -0.016 4.624 4.640 -0.000 0.000 0.237 64 D C -1.626 174.775 176.300 0.168 0.000 1.154 64 D CA -0.869 53.184 54.000 0.089 0.000 0.861 64 D CB 0.855 41.662 40.800 0.012 0.000 1.146 64 D HN 0.063 nan 8.370 nan 0.000 0.518 65 P HA -0.078 nan 4.420 nan 0.000 0.221 65 P C 0.575 177.956 177.300 0.135 0.000 1.150 65 P CA 0.639 63.856 63.100 0.196 0.000 0.800 65 P CB 0.268 32.027 31.700 0.097 0.000 0.787 66 D N -0.686 119.757 120.400 0.070 0.000 2.144 66 D HA -0.074 4.566 4.640 -0.000 0.000 0.200 66 D C 2.067 178.378 176.300 0.019 0.000 0.978 66 D CA 0.922 54.943 54.000 0.036 0.000 0.833 66 D CB -0.399 40.410 40.800 0.016 0.000 0.961 66 D HN 0.144 nan 8.370 nan 0.000 0.470 67 R N -0.388 120.101 120.500 -0.017 0.000 2.081 67 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 67 R C 2.318 178.557 176.300 -0.103 0.000 1.131 67 R CA 0.805 56.850 56.100 -0.093 0.000 0.960 67 R CB -0.366 29.828 30.300 -0.177 0.000 0.856 67 R HN 0.149 nan 8.270 nan 0.000 0.436 68 F N 0.694 120.631 119.950 -0.022 0.000 2.126 68 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 68 F C 2.555 178.331 175.800 -0.041 0.000 1.096 68 F CA 1.422 59.401 58.000 -0.035 0.000 1.255 68 F CB -0.694 38.278 39.000 -0.047 0.000 0.997 68 F HN 0.083 nan 8.300 nan 0.000 0.479 69 A N -0.090 122.818 122.820 0.147 0.000 1.877 69 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 69 A C 2.446 180.050 177.584 0.033 0.000 1.186 69 A CA 1.920 53.993 52.037 0.061 0.000 0.620 69 A CB -1.389 17.628 19.000 0.029 0.000 0.822 69 A HN 0.315 nan 8.150 nan 0.000 0.443 70 A N -0.684 122.149 122.820 0.022 0.000 1.908 70 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 70 A C 2.155 179.746 177.584 0.011 0.000 1.181 70 A CA 1.870 53.911 52.037 0.007 0.000 0.627 70 A CB -0.596 18.400 19.000 -0.007 0.000 0.818 70 A HN 0.694 nan 8.150 nan 0.000 0.445 71 L N -0.200 121.030 121.223 0.012 0.000 2.072 71 L HA -0.040 4.300 4.340 -0.000 0.000 0.205 71 L C 2.272 179.159 176.870 0.028 0.000 1.079 71 L CA 2.519 57.369 54.840 0.017 0.000 0.752 71 L CB -0.576 41.486 42.059 0.006 0.000 0.906 71 L HN 0.471 nan 8.230 nan 0.000 0.436 72 K N -0.449 119.977 120.400 0.042 0.000 2.032 72 K HA -0.266 4.054 4.320 -0.000 0.000 0.209 72 K C 2.146 178.734 176.600 -0.020 0.000 1.048 72 K CA 1.924 58.217 56.287 0.010 0.000 0.927 72 K CB -0.235 32.271 32.500 0.010 0.000 0.712 72 K HN 0.511 nan 8.250 nan 0.000 0.441 73 E N -0.578 119.615 120.200 -0.012 0.000 2.051 73 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 73 E C 1.957 178.543 176.600 -0.023 0.000 0.991 73 E CA 1.332 57.716 56.400 -0.027 0.000 0.799 73 E CB -0.300 29.390 29.700 -0.018 0.000 0.748 73 E HN 0.518 nan 8.360 nan 0.000 0.449 74 G N 1.342 110.153 108.800 0.018 0.000 2.440 74 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 74 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 74 G C 1.588 176.544 174.900 0.093 0.000 1.154 74 G CA 0.812 45.968 45.100 0.093 0.000 0.767 74 G HN 0.219 nan 8.290 nan 0.000 0.552 75 L N -0.136 121.097 121.223 0.015 0.000 2.156 75 L HA 0.032 4.372 4.340 -0.000 0.000 0.208 75 L C 2.764 179.563 176.870 -0.118 0.000 1.095 75 L CA 0.908 55.724 54.840 -0.041 0.000 0.770 75 L CB -0.340 41.672 42.059 -0.079 0.000 0.914 75 L HN 0.296 nan 8.230 nan 0.000 0.439 76 E N -0.123 120.006 120.200 -0.118 0.000 2.216 76 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 76 E C 2.095 178.598 176.600 -0.161 0.000 0.988 76 E CA 0.481 56.786 56.400 -0.158 0.000 0.834 76 E CB 0.120 29.743 29.700 -0.129 0.000 0.772 76 E HN 0.287 nan 8.360 nan 0.000 0.479 77 R N 0.540 120.938 120.500 -0.169 0.000 2.056 77 R HA -0.097 4.243 4.340 -0.000 0.000 0.227 77 R C 2.025 178.141 176.300 -0.306 0.000 1.149 77 R CA 1.641 57.566 56.100 -0.291 0.000 0.937 77 R CB -0.182 29.856 30.300 -0.436 0.000 0.835 77 R HN 0.201 nan 8.270 nan 0.000 0.430 78 H N -1.663 117.409 119.070 0.003 0.000 2.525 78 H HA 0.210 4.766 4.556 -0.000 0.000 0.275 78 H C 0.217 175.637 175.328 0.152 0.000 0.984 78 H CA 0.735 56.837 56.048 0.090 0.000 1.264 78 H CB 0.368 30.185 29.762 0.092 0.000 1.432 78 H HN 0.196 nan 8.280 nan 0.000 0.549 79 C N 4.346 123.681 119.300 0.060 0.000 2.987 79 C HA 0.251 4.710 4.460 -0.000 0.000 0.262 79 C C -2.109 172.628 174.990 -0.423 0.000 1.531 79 C CA -1.482 57.423 59.018 -0.188 0.000 1.571 79 C CB -0.194 27.222 27.740 -0.540 0.000 2.381 79 C HN 0.222 nan 8.230 nan 0.000 0.519 80 P HA 0.371 nan 4.420 nan 0.000 0.268 80 P C 0.523 177.414 177.300 -0.682 0.000 1.204 80 P CA 1.600 64.501 63.100 -0.331 0.000 0.768 80 P CB 0.774 32.376 31.700 -0.164 0.000 0.842 84 V N 5.624 125.488 119.914 -0.083 0.000 2.370 84 V HA 0.412 4.532 4.120 -0.000 0.000 0.279 84 V C -0.188 175.881 176.094 -0.041 0.000 1.029 84 V CA -0.282 61.978 62.300 -0.067 0.000 0.870 84 V CB 1.594 33.370 31.823 -0.079 0.000 0.984 84 V HN 0.707 nan 8.190 nan 0.000 0.451 85 Q N 5.040 124.830 119.800 -0.017 0.000 2.333 85 Q HA 0.618 4.958 4.340 -0.000 0.000 0.268 85 Q C -1.489 174.453 176.000 -0.097 0.000 1.007 85 Q CA -0.569 55.227 55.803 -0.012 0.000 0.810 85 Q CB 1.607 30.402 28.738 0.095 0.000 1.264 85 Q HN 0.689 nan 8.270 nan 0.000 0.452 86 L N 1.689 122.814 121.223 -0.163 0.000 2.344 86 L HA 0.500 4.840 4.340 -0.000 0.000 0.272 86 L C 0.091 176.767 176.870 -0.325 0.000 1.035 86 L CA -0.749 53.906 54.840 -0.308 0.000 0.807 86 L CB 1.879 43.627 42.059 -0.518 0.000 1.237 86 L HN 0.528 nan 8.230 nan 0.000 0.442 87 S N -0.321 115.146 115.700 -0.387 0.000 2.457 87 S HA 0.245 4.715 4.470 -0.000 0.000 0.289 87 S C 0.656 175.139 174.600 -0.195 0.000 1.163 87 S CA -0.478 57.553 58.200 -0.282 0.000 1.078 87 S CB 0.896 63.759 63.200 -0.562 0.000 0.987 87 S HN 0.737 nan 8.310 nan 0.000 0.482 88 T N 2.056 116.579 114.554 -0.051 0.000 3.206 88 T HA 0.339 4.689 4.350 -0.000 0.000 0.253 88 T C 0.949 175.710 174.700 0.101 0.000 1.042 88 T CA -0.070 62.037 62.100 0.012 0.000 0.931 88 T CB -0.532 68.356 68.868 0.033 0.000 1.029 88 T HN 0.752 nan 8.240 nan 0.000 0.564 89 G N 0.257 109.135 108.800 0.130 0.000 2.287 89 G HA2 0.367 4.326 3.960 -0.000 0.000 0.235 89 G HA3 0.367 4.326 3.960 -0.000 0.000 0.235 89 G C 1.013 176.066 174.900 0.255 0.000 1.258 89 G CA -0.275 44.985 45.100 0.267 0.000 0.884 89 G HN 0.458 nan 8.290 nan 0.000 0.518 90 G N 1.156 110.166 108.800 0.350 0.000 2.777 90 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.211 90 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.211 90 G C 1.618 176.682 174.900 0.273 0.000 1.149 90 G CA -0.139 45.108 45.100 0.245 0.000 0.785 90 G HN 0.600 nan 8.290 nan 0.000 0.536 91 R N 0.591 121.298 120.500 0.345 0.000 2.237 91 R HA -0.004 4.336 4.340 -0.000 0.000 0.219 91 R C 1.612 178.032 176.300 0.201 0.000 1.080 91 R CA 1.180 57.435 56.100 0.259 0.000 0.995 91 R CB 0.090 30.549 30.300 0.266 0.000 0.875 91 R HN 0.317 nan 8.270 nan 0.000 0.462 92 S N -0.923 114.898 115.700 0.202 0.000 2.539 92 S HA 0.281 4.751 4.470 -0.000 0.000 0.221 92 S C 0.460 175.138 174.600 0.130 0.000 0.987 92 S CA 0.042 58.342 58.200 0.167 0.000 0.929 92 S CB 1.686 65.000 63.200 0.190 0.000 0.832 92 S HN 0.474 nan 8.310 nan 0.000 0.492 93 G N 0.410 109.281 108.800 0.119 0.000 2.356 93 G HA2 0.576 4.536 3.960 -0.000 0.000 0.294 93 G HA3 0.576 4.536 3.960 -0.000 0.000 0.294 93 G C -2.071 172.869 174.900 0.067 0.000 1.423 93 G CA -0.197 44.955 45.100 0.087 0.000 0.806 93 G HN 0.365 nan 8.290 nan 0.000 0.527 94 A N -0.614 122.228 122.820 0.036 0.000 2.355 94 A HA 1.066 5.386 4.320 -0.000 0.000 0.317 94 A C 0.969 178.540 177.584 -0.022 0.000 1.094 94 A CA 0.758 52.799 52.037 0.006 0.000 0.764 94 A CB 1.138 20.136 19.000 -0.003 0.000 1.230 94 A HN 2.837 nan 8.150 nan 0.000 0.448 95 G N 1.058 109.831 108.800 -0.044 0.000 2.547 95 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.271 95 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.271 95 G C 0.763 175.592 174.900 -0.118 0.000 1.209 95 G CA 0.679 45.718 45.100 -0.102 0.000 0.959 95 G HN 0.887 nan 8.290 nan 0.000 0.563 96 Q N 0.201 119.823 119.800 -0.296 0.000 2.291 96 Q HA 0.071 4.411 4.340 -0.000 0.000 0.206 96 Q C 3.126 179.099 176.000 -0.046 0.000 0.976 96 Q CA 1.586 57.105 55.803 -0.473 0.000 0.875 96 Q CB -0.306 27.890 28.738 -0.903 0.000 0.927 96 Q HN 0.917 nan 8.270 nan 0.000 0.450 97 A N 1.606 124.412 122.820 -0.023 0.000 1.958 97 A HA -0.257 4.063 4.320 -0.000 0.000 0.221 97 A C 1.919 179.567 177.584 0.108 0.000 1.178 97 A CA 1.526 53.594 52.037 0.052 0.000 0.642 97 A CB -0.447 18.573 19.000 0.035 0.000 0.816 97 A HN 0.287 nan 8.150 nan 0.000 0.453 98 R N -1.090 119.478 120.500 0.114 0.000 2.285 98 R HA -0.032 4.307 4.340 -0.000 0.000 0.213 98 R C 1.670 178.058 176.300 0.147 0.000 1.068 98 R CA 0.749 56.926 56.100 0.128 0.000 1.004 98 R CB -0.220 30.150 30.300 0.116 0.000 0.873 98 R HN 0.500 nan 8.270 nan 0.000 0.467 99 G N -0.249 108.717 108.800 0.277 0.000 3.324 99 G HA2 0.330 4.290 3.960 -0.000 0.000 0.251 99 G HA3 0.330 4.290 3.960 -0.000 0.000 0.251 99 G C 0.370 175.371 174.900 0.169 0.000 1.072 99 G CA 0.075 45.311 45.100 0.226 0.000 0.787 99 G HN 0.288 nan 8.290 nan 0.000 0.537 103 P HA -0.043 nan 4.420 nan 0.000 0.228 103 P C 1.576 178.512 177.300 -0.607 0.000 1.151 103 P CA 1.072 63.485 63.100 -1.145 0.000 0.770 103 P CB 0.090 31.421 31.700 -0.614 0.000 0.786 104 L N -1.749 119.258 121.223 -0.359 0.000 2.549 104 L HA -0.080 4.260 4.340 -0.000 0.000 0.229 104 L C 0.482 177.231 176.870 -0.202 0.000 1.158 104 L CA 0.247 54.956 54.840 -0.218 0.000 0.842 104 L CB -1.118 40.854 42.059 -0.145 0.000 0.952 104 L HN 0.007 nan 8.230 nan 0.000 0.452 105 C N -0.062 119.085 119.300 -0.255 0.000 4.209 105 C HA -0.088 4.372 4.460 -0.000 0.000 0.305 105 C C -1.294 173.637 174.990 -0.099 0.000 1.339 105 C CA -1.197 57.737 59.018 -0.140 0.000 2.062 105 C CB -2.593 25.094 27.740 -0.089 0.000 1.307 105 C HN 0.371 nan 8.230 nan 0.000 0.706 106 P HA 0.238 nan 4.420 nan 0.000 0.272 106 P C 0.491 177.751 177.300 -0.067 0.000 1.240 106 P CA 0.410 63.454 63.100 -0.092 0.000 0.791 106 P CB 0.676 32.306 31.700 -0.117 0.000 0.978 110 S N 0.288 116.048 115.700 0.100 0.000 2.601 110 S HA 0.744 5.213 4.470 -0.000 0.000 0.271 110 S C -0.471 174.202 174.600 0.122 0.000 1.305 110 S CA -0.277 58.026 58.200 0.171 0.000 1.022 110 S CB 1.277 64.685 63.200 0.347 0.000 0.940 110 S HN 2.021 nan 8.310 nan 0.000 0.525 111 L N 1.844 123.144 121.223 0.129 0.000 2.516 111 L HA 0.544 4.884 4.340 -0.000 0.000 0.267 111 L C -0.634 176.320 176.870 0.140 0.000 0.957 111 L CA -0.027 54.876 54.840 0.106 0.000 0.860 111 L CB 2.046 44.140 42.059 0.057 0.000 1.265 111 L HN 0.826 nan 8.230 nan 0.000 0.403 112 S N 2.391 118.184 115.700 0.155 0.000 2.537 112 S HA 0.483 4.953 4.470 -0.000 0.000 0.275 112 S C 0.692 175.305 174.600 0.022 0.000 1.272 112 S CA -0.082 58.210 58.200 0.153 0.000 1.050 112 S CB 1.366 64.681 63.200 0.192 0.000 0.961 112 S HN 0.677 nan 8.310 nan 0.000 0.496 113 V N 0.960 120.856 119.914 -0.030 0.000 3.477 113 V HA 0.624 4.744 4.120 -0.000 0.000 0.297 113 V C 0.567 176.507 176.094 -0.256 0.000 1.433 113 V CA 0.367 62.613 62.300 -0.090 0.000 1.052 113 V CB -0.137 31.675 31.823 -0.018 0.000 0.895 113 V HN 0.716 nan 8.190 nan 0.000 0.438 114 G N -0.584 107.889 108.800 -0.544 0.000 2.694 114 G HA2 0.643 4.603 3.960 -0.000 0.000 0.290 114 G HA3 0.643 4.603 3.960 -0.000 0.000 0.290 114 G C -1.187 173.463 174.900 -0.418 0.000 1.386 114 G CA -0.373 44.278 45.100 -0.748 0.000 0.872 114 G HN 0.187 nan 8.290 nan 0.000 0.475 115 S N 0.025 115.640 115.700 -0.141 0.000 2.718 115 S HA 0.788 5.258 4.470 -0.000 0.000 0.300 115 S C -0.242 174.456 174.600 0.163 0.000 1.117 115 S CA -0.817 57.354 58.200 -0.049 0.000 1.002 115 S CB 1.419 64.559 63.200 -0.100 0.000 1.092 115 S HN 0.957 nan 8.310 nan 0.000 0.542 116 N N 0.258 118.998 118.700 0.066 0.000 3.322 116 N HA 0.142 4.882 4.740 -0.000 0.000 0.233 116 N C -2.208 173.307 175.510 0.008 0.000 1.399 116 N CA -0.724 52.386 53.050 0.099 0.000 0.894 116 N CB 0.448 39.045 38.487 0.185 0.000 1.440 116 N HN 0.353 nan 8.380 nan 0.000 0.503 117 N N -0.341 118.400 118.700 0.068 0.000 2.503 117 N HA 0.465 5.205 4.740 -0.000 0.000 0.267 117 N C -0.970 174.667 175.510 0.213 0.000 1.214 117 N CA 0.243 53.346 53.050 0.088 0.000 0.959 117 N CB 0.256 38.801 38.487 0.097 0.000 1.142 117 N HN 0.340 nan 8.380 nan 0.000 0.455 118 F N 0.513 120.461 119.950 -0.003 0.000 2.639 118 F HA 0.440 4.967 4.527 0.000 0.000 0.339 118 F C -1.255 174.542 175.800 -0.006 0.000 1.071 118 F CA -2.073 55.902 58.000 -0.041 0.000 0.994 118 F CB 0.692 39.644 39.000 -0.081 0.000 1.341 118 F HN 0.264 nan 8.300 nan 0.000 0.498 119 P HA -0.124 nan 4.420 nan 0.000 0.216 119 P C 0.867 178.211 177.300 0.074 0.000 1.153 119 P CA 2.573 65.706 63.100 0.055 0.000 0.858 119 P CB 0.079 31.768 31.700 -0.018 0.000 0.789 120 T N -5.167 109.445 114.554 0.097 0.000 3.040 120 T HA 0.330 4.680 4.350 -0.000 0.000 0.266 120 T C 0.463 175.218 174.700 0.092 0.000 1.005 120 T CA -0.524 61.623 62.100 0.079 0.000 0.906 120 T CB 0.069 68.974 68.868 0.062 0.000 1.082 120 T HN 0.220 nan 8.240 nan 0.000 0.531 121 R N -0.870 119.706 120.500 0.126 0.000 2.764 121 R HA 0.633 4.973 4.340 -0.000 0.000 0.276 121 R C -2.014 174.338 176.300 0.087 0.000 1.021 121 R CA -1.067 55.093 56.100 0.100 0.000 0.870 121 R CB 0.601 30.963 30.300 0.103 0.000 1.293 121 R HN -0.059 nan 8.270 nan 0.000 0.469 122 V N 1.396 121.331 119.914 0.036 0.000 2.583 122 V HA 0.153 4.273 4.120 -0.000 0.000 0.287 122 V C -0.710 175.342 176.094 -0.071 0.000 1.051 122 V CA -0.262 62.029 62.300 -0.014 0.000 1.010 122 V CB 0.613 32.424 31.823 -0.020 0.000 0.988 122 V HN 0.565 nan 8.190 nan 0.000 0.478 123 Y N 4.164 124.207 120.300 -0.428 0.000 2.518 123 Y HA 0.356 4.906 4.550 0.000 0.000 0.344 123 Y C 0.467 176.163 175.900 -0.339 0.000 0.982 123 Y CA -1.094 56.625 58.100 -0.635 0.000 1.234 123 Y CB 0.380 37.968 38.460 -1.454 0.000 1.114 123 Y HN 0.700 nan 8.280 nan 0.000 0.515 124 E N 5.224 125.196 120.200 -0.379 0.000 2.167 124 E HA 0.221 4.571 4.350 -0.000 0.000 0.284 124 E C -0.659 175.703 176.600 -0.398 0.000 1.016 124 E CA -0.328 55.894 56.400 -0.296 0.000 0.817 124 E CB 0.507 30.111 29.700 -0.160 0.000 1.080 124 E HN 0.539 nan 8.360 nan 0.000 0.397 125 N N 4.648 123.152 118.700 -0.327 0.000 2.791 125 N HA 0.206 4.946 4.740 -0.000 0.000 0.265 125 N C -2.699 172.719 175.510 -0.153 0.000 1.580 125 N CA -1.348 51.541 53.050 -0.268 0.000 0.809 125 N CB 1.257 39.553 38.487 -0.318 0.000 1.178 125 N HN 0.248 nan 8.380 nan 0.000 0.499 126 P HA 0.094 nan 4.420 nan 0.000 0.265 126 P C -1.692 175.577 177.300 -0.051 0.000 1.187 126 P CA -0.711 62.345 63.100 -0.074 0.000 0.766 126 P CB 0.500 32.163 31.700 -0.062 0.000 0.820 127 P HA -0.220 nan 4.420 nan 0.000 0.217 127 P C 0.880 178.183 177.300 0.006 0.000 1.151 127 P CA 1.583 64.671 63.100 -0.019 0.000 0.849 127 P CB -0.009 31.682 31.700 -0.014 0.000 0.787 128 D N -1.115 119.288 120.400 0.005 0.000 2.117 128 D HA -0.119 4.521 4.640 -0.000 0.000 0.198 128 D C 1.899 178.243 176.300 0.073 0.000 0.982 128 D CA 0.817 54.833 54.000 0.028 0.000 0.828 128 D CB -0.901 39.899 40.800 -0.001 0.000 0.967 128 D HN 0.035 nan 8.370 nan 0.000 0.464 129 L N 0.695 121.945 121.223 0.044 0.000 2.012 129 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 129 L C 2.287 179.246 176.870 0.148 0.000 1.073 129 L CA 1.310 56.210 54.840 0.100 0.000 0.748 129 L CB -0.521 41.554 42.059 0.025 0.000 0.891 129 L HN -0.116 nan 8.230 nan 0.000 0.431 130 V N -0.079 119.872 119.914 0.062 0.000 2.282 130 V HA -0.346 3.773 4.120 -0.000 0.000 0.249 130 V C 2.298 178.430 176.094 0.063 0.000 1.057 130 V CA 2.103 64.429 62.300 0.042 0.000 1.032 130 V CB -0.852 30.968 31.823 -0.006 0.000 0.645 130 V HN 0.465 nan 8.190 nan 0.000 0.447 131 D N -1.515 118.928 120.400 0.073 0.000 2.117 131 D HA -0.212 4.428 4.640 -0.000 0.000 0.197 131 D C 1.678 178.035 176.300 0.095 0.000 0.987 131 D CA 1.376 55.417 54.000 0.068 0.000 0.829 131 D CB -0.297 40.543 40.800 0.067 0.000 0.961 131 D HN 0.672 nan 8.370 nan 0.000 0.460 132 W N 1.295 122.582 121.300 -0.021 0.000 2.379 132 W HA -0.051 4.609 4.660 -0.000 0.000 0.307 132 W C 1.989 178.500 176.519 -0.013 0.000 1.200 132 W CA 0.969 58.303 57.345 -0.018 0.000 1.297 132 W CB -0.424 29.027 29.460 -0.016 0.000 1.140 132 W HN -0.095 nan 8.180 nan 0.000 0.507 133 L N 0.597 121.848 121.223 0.047 0.000 2.012 133 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 133 L C 2.741 179.497 176.870 -0.189 0.000 1.073 133 L CA 1.612 56.369 54.840 -0.137 0.000 0.748 133 L CB -1.438 40.652 42.059 0.051 0.000 0.891 133 L HN 0.095 nan 8.230 nan 0.000 0.431 134 A N -0.109 122.652 122.820 -0.098 0.000 1.933 134 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 134 A C 2.502 179.997 177.584 -0.148 0.000 1.175 134 A CA 1.823 53.804 52.037 -0.093 0.000 0.628 134 A CB -0.694 18.280 19.000 -0.043 0.000 0.814 134 A HN 0.421 nan 8.150 nan 0.000 0.444 135 A N -0.478 122.226 122.820 -0.193 0.000 1.929 135 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 135 A C 1.283 178.677 177.584 -0.317 0.000 1.176 135 A CA 0.744 52.651 52.037 -0.217 0.000 0.628 135 A CB -0.316 18.576 19.000 -0.181 0.000 0.816 135 A HN 0.486 nan 8.150 nan 0.000 0.444 139 K N 0.781 120.993 120.400 -0.313 0.000 2.097 139 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 139 K C 1.089 177.368 176.600 -0.535 0.000 1.050 139 K CA 1.765 57.746 56.287 -0.510 0.000 0.938 139 K CB 0.088 32.098 32.500 -0.816 0.000 0.718 139 K HN 0.274 nan 8.250 nan 0.000 0.442 140 Y N 0.695 120.935 120.300 -0.101 0.000 2.607 140 Y HA 0.151 4.701 4.550 -0.000 0.000 0.266 140 Y C -0.294 175.561 175.900 -0.075 0.000 1.178 140 Y CA -0.644 57.405 58.100 -0.086 0.000 1.226 140 Y CB 0.150 38.550 38.460 -0.099 0.000 1.144 140 Y HN 0.156 nan 8.280 nan 0.000 0.528 141 D N 1.120 121.528 120.400 0.015 0.000 2.686 141 D HA -0.227 4.413 4.640 -0.000 0.000 0.235 141 D C -0.537 175.764 176.300 0.002 0.000 1.160 141 D CA 0.533 54.530 54.000 -0.005 0.000 0.645 141 D CB -1.085 39.713 40.800 -0.004 0.000 1.039 141 D HN 0.374 nan 8.370 nan 0.000 0.423 142 I N 0.165 120.737 120.570 0.004 0.000 2.365 142 I HA 0.150 4.320 4.170 -0.000 0.000 0.291 142 I C 0.846 176.949 176.117 -0.022 0.000 1.004 142 I CA -0.948 60.346 61.300 -0.010 0.000 1.311 142 I CB 1.279 39.272 38.000 -0.012 0.000 1.401 142 I HN -0.100 nan 8.210 nan 0.000 0.491 143 K N 9.040 129.426 120.400 -0.023 0.000 2.285 143 K HA 0.384 4.704 4.320 -0.000 0.000 0.286 143 K C -2.571 174.032 176.600 0.005 0.000 1.072 143 K CA -1.391 54.885 56.287 -0.020 0.000 0.913 143 K CB 0.693 33.170 32.500 -0.037 0.000 1.067 143 K HN 0.142 nan 8.250 nan 0.000 0.479 144 P HA 0.149 nan 4.420 nan 0.000 0.277 144 P C -1.392 175.965 177.300 0.095 0.000 1.240 144 P CA -0.407 62.717 63.100 0.039 0.000 0.798 144 P CB 0.876 32.586 31.700 0.017 0.000 0.979 145 E N 2.289 122.556 120.200 0.112 0.000 2.155 145 E HA 0.288 4.638 4.350 -0.000 0.000 0.264 145 E C -0.714 175.913 176.600 0.045 0.000 0.886 145 E CA -0.671 55.800 56.400 0.119 0.000 0.752 145 E CB 0.463 30.265 29.700 0.170 0.000 1.133 145 E HN 0.183 nan 8.360 nan 0.000 0.414 146 I N 4.490 125.054 120.570 -0.009 0.000 2.363 146 I HA 0.058 4.228 4.170 -0.000 0.000 0.292 146 I C 0.171 176.293 176.117 0.008 0.000 1.075 146 I CA 0.086 61.398 61.300 0.020 0.000 1.333 146 I CB 0.448 38.460 38.000 0.021 0.000 1.415 146 I HN 0.656 nan 8.210 nan 0.000 0.502 147 E N 5.402 125.653 120.200 0.084 0.000 1.814 147 E HA 0.325 4.674 4.350 -0.000 0.000 0.264 147 E C 0.168 176.833 176.600 0.108 0.000 1.179 147 E CA -0.339 56.090 56.400 0.049 0.000 0.972 147 E CB 0.548 30.343 29.700 0.157 0.000 1.077 147 E HN 0.648 nan 8.360 nan 0.000 0.417 148 A N 3.147 125.984 122.820 0.029 0.000 2.410 148 A HA 0.150 4.470 4.320 -0.000 0.000 0.292 148 A C 0.021 177.578 177.584 -0.044 0.000 1.232 148 A CA -0.210 51.894 52.037 0.112 0.000 0.893 148 A CB -0.336 18.682 19.000 0.030 0.000 1.131 148 A HN 0.598 nan 8.150 nan 0.000 0.530 149 F N 0.524 120.582 119.950 0.180 0.000 2.754 149 F HA 0.164 4.691 4.527 -0.000 0.000 0.297 149 F C 0.848 176.592 175.800 -0.094 0.000 1.122 149 F CA 0.660 58.722 58.000 0.103 0.000 1.400 149 F CB 0.515 39.669 39.000 0.257 0.000 1.117 149 F HN 0.492 nan 8.300 nan 0.000 0.587 150 D N -1.755 118.471 120.400 -0.291 0.000 2.639 150 D HA 0.140 4.780 4.640 -0.000 0.000 0.271 150 D C 0.459 176.701 176.300 -0.097 0.000 1.254 150 D CA -0.476 53.419 54.000 -0.174 0.000 0.810 150 D CB 1.515 42.138 40.800 -0.295 0.000 1.351 150 D HN -0.062 nan 8.370 nan 0.000 0.427 151 L N 1.925 123.225 121.223 0.129 0.000 2.056 151 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 151 L C 2.130 179.067 176.870 0.110 0.000 1.078 151 L CA 2.821 57.772 54.840 0.185 0.000 0.749 151 L CB -0.839 41.400 42.059 0.301 0.000 0.901 151 L HN 0.508 nan 8.230 nan 0.000 0.433 152 S N -1.694 114.090 115.700 0.139 0.000 2.419 152 S HA -0.275 4.195 4.470 -0.000 0.000 0.235 152 S C 1.917 176.667 174.600 0.250 0.000 1.019 152 S CA 1.372 59.681 58.200 0.181 0.000 0.982 152 S CB -1.232 62.085 63.200 0.194 0.000 0.789 152 S HN 0.733 nan 8.310 nan 0.000 0.490 153 H N 1.196 120.317 119.070 0.085 0.000 2.353 153 H HA 0.005 4.561 4.556 -0.000 0.000 0.300 153 H C 2.131 177.503 175.328 0.074 0.000 1.090 153 H CA 1.538 57.639 56.048 0.088 0.000 1.327 153 H CB -0.262 29.573 29.762 0.121 0.000 1.383 153 H HN 0.430 nan 8.280 nan 0.000 0.508 154 I N 0.596 121.268 120.570 0.170 0.000 2.179 154 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 154 I C 2.094 178.283 176.117 0.120 0.000 1.088 154 I CA 0.959 62.334 61.300 0.124 0.000 1.357 154 I CB -0.263 37.737 38.000 0.000 0.000 1.051 154 I HN 0.122 nan 8.210 nan 0.000 0.409 155 L N 0.236 121.502 121.223 0.071 0.000 2.042 155 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 155 L C 2.657 179.571 176.870 0.074 0.000 1.076 155 L CA 1.699 56.562 54.840 0.039 0.000 0.749 155 L CB -0.834 41.247 42.059 0.037 0.000 0.893 155 L HN 0.256 nan 8.230 nan 0.000 0.432 156 Q N -0.727 119.132 119.800 0.099 0.000 2.084 156 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 156 Q C 2.478 178.541 176.000 0.105 0.000 0.978 156 Q CA 1.613 57.466 55.803 0.084 0.000 0.844 156 Q CB -0.599 28.178 28.738 0.065 0.000 0.898 156 Q HN 0.551 nan 8.270 nan 0.000 0.426 157 A N 1.353 124.263 122.820 0.151 0.000 1.917 157 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 157 A C 2.152 179.902 177.584 0.277 0.000 1.182 157 A CA 2.163 54.313 52.037 0.187 0.000 0.633 157 A CB -0.415 18.714 19.000 0.214 0.000 0.819 157 A HN 0.233 nan 8.150 nan 0.000 0.448 158 K N 0.210 120.815 120.400 0.342 0.000 2.057 158 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 158 K C 1.291 177.980 176.600 0.148 0.000 1.049 158 K CA 0.796 57.251 56.287 0.279 0.000 0.931 158 K CB -0.217 32.254 32.500 -0.047 0.000 0.714 158 K HN 0.434 nan 8.250 nan 0.000 0.440 162 G N 1.363 110.205 108.800 0.071 0.000 2.442 162 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.219 162 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.219 162 G C 0.883 175.802 174.900 0.031 0.000 1.141 162 G CA 1.985 47.114 45.100 0.048 0.000 0.763 162 G HN 0.757 nan 8.290 nan 0.000 0.554 163 D N -1.689 118.728 120.400 0.028 0.000 2.395 163 D HA 0.288 4.928 4.640 -0.000 0.000 0.213 163 D C 1.548 177.855 176.300 0.011 0.000 1.110 163 D CA 0.428 54.438 54.000 0.017 0.000 0.835 163 D CB -0.306 40.504 40.800 0.016 0.000 0.965 163 D HN 0.502 nan 8.370 nan 0.000 0.505 164 G N 0.953 109.760 108.800 0.012 0.000 2.176 164 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.253 164 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.253 164 G C 1.244 176.140 174.900 -0.007 0.000 0.979 164 G CA 0.250 45.351 45.100 0.001 0.000 0.641 164 G HN 0.400 nan 8.290 nan 0.000 0.530 165 R N -0.712 119.787 120.500 -0.001 0.000 2.115 165 R HA 0.204 4.544 4.340 -0.000 0.000 0.230 165 R C 1.033 177.322 176.300 -0.018 0.000 1.111 165 R CA 0.861 56.955 56.100 -0.010 0.000 0.976 165 R CB -0.034 30.265 30.300 -0.001 0.000 0.870 165 R HN 0.446 nan 8.270 nan 0.000 0.445 166 L N 0.113 121.332 121.223 -0.008 0.000 2.334 166 L HA 0.484 4.823 4.340 -0.000 0.000 0.276 166 L C -0.387 176.473 176.870 -0.018 0.000 1.014 166 L CA -1.023 53.807 54.840 -0.016 0.000 0.815 166 L CB 1.872 43.925 42.059 -0.011 0.000 1.268 166 L HN -0.012 nan 8.230 nan 0.000 0.428 167 A N 1.767 124.570 122.820 -0.029 0.000 2.316 167 A HA 0.743 5.063 4.320 -0.000 0.000 0.284 167 A C 0.702 178.267 177.584 -0.031 0.000 1.115 167 A CA 0.449 52.469 52.037 -0.028 0.000 0.812 167 A CB 0.643 19.623 19.000 -0.034 0.000 1.064 167 A HN 1.014 nan 8.150 nan 0.000 0.489 168 G N 1.013 109.800 108.800 -0.021 0.000 2.583 168 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.292 168 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.292 168 G C 0.203 175.082 174.900 -0.034 0.000 1.203 168 G CA 0.478 45.565 45.100 -0.023 0.000 0.987 168 G HN 1.499 nan 8.290 nan 0.000 0.554 169 T N 3.864 118.381 114.554 -0.063 0.000 2.756 169 T HA 0.590 4.940 4.350 -0.000 0.000 0.290 169 T C -2.327 172.229 174.700 -0.240 0.000 0.985 169 T CA -0.445 61.574 62.100 -0.136 0.000 0.955 169 T CB 1.786 70.608 68.868 -0.077 0.000 0.930 169 T HN 0.472 nan 8.240 nan 0.000 0.451 170 P HA 0.058 nan 4.420 nan 0.000 0.265 170 P C -1.172 175.949 177.300 -0.298 0.000 1.193 170 P CA -0.303 62.567 63.100 -0.383 0.000 0.765 170 P CB 0.229 31.616 31.700 -0.521 0.000 0.823 171 Y N 4.474 124.641 120.300 -0.223 0.000 2.434 171 Y HA 0.386 4.936 4.550 -0.000 0.000 0.341 171 Y C -0.839 175.003 175.900 -0.096 0.000 0.965 171 Y CA -0.900 57.118 58.100 -0.137 0.000 1.205 171 Y CB 0.463 38.867 38.460 -0.093 0.000 1.121 171 Y HN 0.047 nan 8.280 nan 0.000 0.507 172 V N 6.698 126.431 119.914 -0.302 0.000 2.472 172 V HA 0.320 4.440 4.120 -0.000 0.000 0.290 172 V C -0.319 175.452 176.094 -0.538 0.000 1.037 172 V CA -0.852 61.271 62.300 -0.295 0.000 0.908 172 V CB 1.529 33.317 31.823 -0.058 0.000 0.985 172 V HN 0.708 nan 8.190 nan 0.000 0.454 173 Q N 3.326 122.875 119.800 -0.419 0.000 2.325 173 Q HA 0.459 4.798 4.340 -0.000 0.000 0.262 173 Q C -1.654 174.231 176.000 -0.192 0.000 0.968 173 Q CA -0.675 54.898 55.803 -0.383 0.000 0.877 173 Q CB 1.121 29.702 28.738 -0.262 0.000 1.253 173 Q HN 0.601 nan 8.270 nan 0.000 0.448 174 F N 3.415 123.353 119.950 -0.020 0.000 2.444 174 F HA 0.273 4.800 4.527 -0.000 0.000 0.360 174 F C 0.329 176.146 175.800 0.029 0.000 1.106 174 F CA -0.590 57.406 58.000 -0.006 0.000 1.170 174 F CB 0.388 39.518 39.000 0.217 0.000 1.113 174 F HN 0.197 nan 8.300 nan 0.000 0.521 178 V N -0.005 119.970 119.914 0.101 0.000 2.408 178 V HA 0.549 4.669 4.120 -0.000 0.000 0.267 178 V C 0.788 176.932 176.094 0.083 0.000 1.047 178 V CA -1.185 61.168 62.300 0.088 0.000 0.937 178 V CB 0.973 32.922 31.823 0.210 0.000 0.999 178 V HN 0.368 nan 8.190 nan 0.000 0.472 179 R N 4.811 125.330 120.500 0.032 0.000 2.502 179 R HA 0.084 4.424 4.340 -0.000 0.000 0.292 179 R C 0.703 177.051 176.300 0.079 0.000 0.998 179 R CA 0.692 56.818 56.100 0.043 0.000 1.056 179 R CB -0.091 30.219 30.300 0.017 0.000 0.939 179 R HN 0.951 nan 8.270 nan 0.000 0.411 180 N N -0.095 118.657 118.700 0.087 0.000 2.980 180 N HA -0.169 4.571 4.740 -0.000 0.000 0.213 180 N C -1.090 174.498 175.510 0.129 0.000 0.892 180 N CA 1.440 54.550 53.050 0.100 0.000 1.025 180 N CB -1.145 37.404 38.487 0.104 0.000 1.030 180 N HN 0.610 nan 8.380 nan 0.000 0.585 184 A N 1.066 123.949 122.820 0.105 0.000 2.666 184 A HA 0.417 4.737 4.320 -0.000 0.000 0.301 184 A C -0.000 177.775 177.584 0.319 0.000 1.470 184 A CA 0.279 52.413 52.037 0.163 0.000 1.159 184 A CB -0.656 18.318 19.000 -0.043 0.000 1.116 184 A HN 0.448 nan 8.150 nan 0.000 0.548 185 D N 2.150 122.741 120.400 0.317 0.000 2.492 185 D HA 0.290 4.930 4.640 -0.000 0.000 0.248 185 D C 0.935 177.254 176.300 0.031 0.000 1.101 185 D CA -0.592 53.506 54.000 0.163 0.000 0.840 185 D CB 1.375 42.194 40.800 0.031 0.000 1.209 185 D HN 0.337 nan 8.370 nan 0.000 0.524 186 R N 3.013 123.386 120.500 -0.211 0.000 2.092 186 R HA -0.110 4.230 4.340 -0.000 0.000 0.231 186 R C 1.421 177.538 176.300 -0.305 0.000 1.119 186 R CA 1.394 57.096 56.100 -0.664 0.000 0.970 186 R CB -0.344 29.508 30.300 -0.746 0.000 0.864 186 R HN 0.521 nan 8.270 nan 0.000 0.440 187 D N -0.682 119.603 120.400 -0.191 0.000 2.097 187 D HA -0.121 4.519 4.640 -0.000 0.000 0.195 187 D C 1.653 177.863 176.300 -0.150 0.000 0.989 187 D CA 1.542 55.452 54.000 -0.149 0.000 0.827 187 D CB 0.163 40.886 40.800 -0.129 0.000 0.966 187 D HN 0.135 nan 8.370 nan 0.000 0.456 188 V N 0.786 120.590 119.914 -0.185 0.000 2.358 188 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 188 V C 2.355 178.184 176.094 -0.442 0.000 1.047 188 V CA 1.469 63.577 62.300 -0.320 0.000 1.035 188 V CB -0.766 30.825 31.823 -0.386 0.000 0.658 188 V HN 0.175 nan 8.190 nan 0.000 0.452 189 F N 1.710 121.409 119.950 -0.419 0.000 2.065 189 F HA -0.267 4.260 4.527 -0.000 0.000 0.298 189 F C 2.259 177.890 175.800 -0.281 0.000 1.112 189 F CA 2.296 60.110 58.000 -0.310 0.000 1.212 189 F CB -0.374 38.547 39.000 -0.131 0.000 0.975 189 F HN 0.242 nan 8.300 nan 0.000 0.476 190 D N -1.258 119.068 120.400 -0.123 0.000 2.219 190 D HA -0.214 4.426 4.640 -0.000 0.000 0.205 190 D C 1.911 178.097 176.300 -0.191 0.000 0.970 190 D CA 1.185 55.083 54.000 -0.170 0.000 0.851 190 D CB -0.572 40.184 40.800 -0.073 0.000 0.943 190 D HN 0.429 nan 8.370 nan 0.000 0.488 191 Y N 0.545 120.681 120.300 -0.274 0.000 2.220 191 Y HA -0.234 4.316 4.550 -0.000 0.000 0.291 191 Y C 2.026 177.834 175.900 -0.153 0.000 1.129 191 Y CA 1.155 59.139 58.100 -0.192 0.000 1.161 191 Y CB -0.332 38.008 38.460 -0.199 0.000 0.997 191 Y HN -0.118 nan 8.280 nan 0.000 0.522 192 Y N 0.220 120.203 120.300 -0.529 0.000 2.114 192 Y HA -0.303 4.247 4.550 -0.000 0.000 0.282 192 Y C 2.534 177.882 175.900 -0.920 0.000 1.165 192 Y CA 1.377 58.922 58.100 -0.924 0.000 1.148 192 Y CB -1.162 36.316 38.460 -1.635 0.000 0.972 192 Y HN 0.172 nan 8.280 nan 0.000 0.504 193 I N -1.014 119.100 120.570 -0.759 0.000 2.179 193 I HA -0.373 3.797 4.170 -0.000 0.000 0.242 193 I C 2.497 178.370 176.117 -0.407 0.000 1.088 193 I CA 1.873 62.755 61.300 -0.697 0.000 1.357 193 I CB -0.532 37.083 38.000 -0.641 0.000 1.051 193 I HN 0.215 nan 8.210 nan 0.000 0.409 194 H N 0.754 119.569 119.070 -0.424 0.000 2.357 194 H HA -0.201 4.355 4.556 -0.000 0.000 0.296 194 H C 2.185 177.263 175.328 -0.418 0.000 1.108 194 H CA 2.557 58.379 56.048 -0.377 0.000 1.273 194 H CB -0.191 29.328 29.762 -0.404 0.000 1.367 194 H HN 0.180 nan 8.280 nan 0.000 0.498 195 T N -0.507 113.717 114.554 -0.549 0.000 2.737 195 T HA -0.111 4.239 4.350 -0.000 0.000 0.265 195 T C 2.268 176.723 174.700 -0.409 0.000 1.038 195 T CA 1.221 63.011 62.100 -0.516 0.000 1.144 195 T CB -0.512 68.109 68.868 -0.412 0.000 0.866 195 T HN 0.148 nan 8.240 nan 0.000 0.434 196 V N 1.505 121.256 119.914 -0.271 0.000 2.295 196 V HA -0.181 3.939 4.120 -0.000 0.000 0.246 196 V C 2.670 178.723 176.094 -0.069 0.000 1.049 196 V CA 1.689 63.961 62.300 -0.048 0.000 1.024 196 V CB -0.478 31.395 31.823 0.085 0.000 0.648 196 V HN 0.382 nan 8.190 nan 0.000 0.447 197 R N 0.099 120.512 120.500 -0.144 0.000 2.081 197 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 197 R C 2.464 178.663 176.300 -0.168 0.000 1.131 197 R CA 1.866 57.912 56.100 -0.090 0.000 0.960 197 R CB -0.434 29.808 30.300 -0.096 0.000 0.856 197 R HN 0.637 nan 8.270 nan 0.000 0.436 198 R N 0.625 120.926 120.500 -0.331 0.000 2.115 198 R HA -0.052 4.288 4.340 -0.000 0.000 0.230 198 R C 1.980 178.105 176.300 -0.290 0.000 1.111 198 R CA 1.205 57.113 56.100 -0.320 0.000 0.976 198 R CB -0.488 29.540 30.300 -0.454 0.000 0.870 198 R HN 0.205 nan 8.270 nan 0.000 0.445 199 L N -0.630 120.335 121.223 -0.430 0.000 2.209 199 L HA 0.139 4.479 4.340 -0.000 0.000 0.207 199 L C 1.312 177.880 176.870 -0.502 0.000 1.094 199 L CA 0.668 55.159 54.840 -0.583 0.000 0.790 199 L CB -0.009 41.453 42.059 -0.994 0.000 0.932 199 L HN 0.099 nan 8.230 nan 0.000 0.447 200 F N -0.532 119.400 119.950 -0.031 0.000 2.752 200 F HA 0.496 5.022 4.527 -0.000 0.000 0.310 200 F C 1.103 176.914 175.800 0.018 0.000 1.097 200 F CA -0.136 57.869 58.000 0.007 0.000 1.238 200 F CB 0.289 39.312 39.000 0.037 0.000 1.061 200 F HN -0.008 nan 8.300 nan 0.000 0.591 201 G N 0.525 109.413 108.800 0.146 0.000 2.428 201 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.681 201 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.681 201 G C 0.201 175.165 174.900 0.106 0.000 1.340 201 G CA -0.735 44.422 45.100 0.096 0.000 0.915 201 G HN -0.119 nan 8.290 nan 0.000 0.645 202 E N -0.086 120.159 120.200 0.074 0.000 2.204 202 E HA -0.074 4.276 4.350 -0.000 0.000 0.195 202 E C 1.129 177.808 176.600 0.130 0.000 0.990 202 E CA 1.552 58.002 56.400 0.084 0.000 0.821 202 E CB 0.135 29.870 29.700 0.058 0.000 0.750 202 E HN 0.542 nan 8.360 nan 0.000 0.477 203 D N -0.351 120.124 120.400 0.125 0.000 2.431 203 D HA 0.155 4.795 4.640 -0.000 0.000 0.213 203 D C 0.030 176.423 176.300 0.154 0.000 1.130 203 D CA -0.053 54.023 54.000 0.128 0.000 0.834 203 D CB 0.259 41.109 40.800 0.083 0.000 0.985 203 D HN -0.025 nan 8.370 nan 0.000 0.504 204 A N 2.415 125.353 122.820 0.198 0.000 2.566 204 A HA 0.283 4.603 4.320 -0.000 0.000 0.245 204 A C -2.167 175.597 177.584 0.301 0.000 1.056 204 A CA -0.469 51.703 52.037 0.225 0.000 0.757 204 A CB -0.119 19.053 19.000 0.286 0.000 0.979 204 A HN -0.058 nan 8.150 nan 0.000 0.508 205 P HA 0.425 nan 4.420 nan 0.000 0.277 205 P C -0.358 177.221 177.300 0.465 0.000 1.240 205 P CA -0.180 63.085 63.100 0.275 0.000 0.798 205 P CB 0.582 32.393 31.700 0.184 0.000 0.979 206 W N 0.465 121.936 121.300 0.286 0.000 3.025 206 W HA 0.583 5.243 4.660 -0.000 0.000 0.343 206 W C -1.453 174.997 176.519 -0.116 0.000 1.246 206 W CA -0.966 56.315 57.345 -0.107 0.000 1.178 206 W CB 0.441 29.739 29.460 -0.270 0.000 1.463 206 W HN 0.702 nan 8.180 nan 0.000 0.578 207 C N 0.311 119.497 119.300 -0.191 0.000 3.335 207 C HA 1.008 5.468 4.460 -0.000 0.000 0.356 207 C C -0.535 174.408 174.990 -0.079 0.000 1.570 207 C CA -0.055 58.889 59.018 -0.124 0.000 1.271 207 C CB 1.243 28.942 27.740 -0.068 0.000 1.873 207 C HN 1.383 nan 8.230 nan 0.000 0.439 208 A N 0.107 122.987 122.820 0.099 0.000 2.606 208 A HA 1.012 5.331 4.320 -0.000 0.000 0.293 208 A C -0.829 176.837 177.584 0.137 0.000 1.082 208 A CA 0.123 52.290 52.037 0.218 0.000 0.685 208 A CB 1.237 20.626 19.000 0.649 0.000 1.284 208 A HN 2.704 nan 8.150 nan 0.000 0.408 209 A N 0.240 123.126 122.820 0.109 0.000 2.427 209 A HA 0.803 5.123 4.320 -0.000 0.000 0.298 209 A C -0.007 177.597 177.584 0.032 0.000 1.036 209 A CA 0.056 52.114 52.037 0.035 0.000 0.701 209 A CB 1.381 20.368 19.000 -0.022 0.000 1.250 209 A HN 2.106 nan 8.150 nan 0.000 0.412 210 G N 1.070 109.863 108.800 -0.011 0.000 2.371 210 G HA2 0.547 4.506 3.960 -0.000 0.000 0.326 210 G HA3 0.547 4.506 3.960 -0.000 0.000 0.326 210 G C -0.643 174.232 174.900 -0.042 0.000 1.127 210 G CA -0.385 44.692 45.100 -0.038 0.000 0.885 210 G HN 0.458 nan 8.290 nan 0.000 0.477 211 I N 1.731 122.282 120.570 -0.031 0.000 2.472 211 I HA 0.496 4.666 4.170 -0.000 0.000 0.290 211 I C 1.398 177.485 176.117 -0.050 0.000 1.016 211 I CA 0.543 61.819 61.300 -0.040 0.000 1.348 211 I CB 0.628 38.606 38.000 -0.037 0.000 1.417 211 I HN 1.022 nan 8.210 nan 0.000 0.521 212 G N 7.909 116.678 108.800 -0.051 0.000 2.611 212 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.301 212 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.301 212 G C -1.631 173.235 174.900 -0.056 0.000 1.233 212 G CA 0.110 45.180 45.100 -0.049 0.000 0.993 212 G HN 0.472 nan 8.290 nan 0.000 0.553 213 P HA -0.010 nan 4.420 nan 0.000 0.223 213 P C 2.074 179.314 177.300 -0.100 0.000 1.144 213 P CA 2.450 65.511 63.100 -0.065 0.000 0.783 213 P CB -0.218 31.451 31.700 -0.052 0.000 0.771 214 S N -1.420 114.213 115.700 -0.111 0.000 2.522 214 S HA -0.143 4.327 4.470 -0.000 0.000 0.227 214 S C 2.068 176.551 174.600 -0.195 0.000 0.986 214 S CA 0.352 58.446 58.200 -0.177 0.000 0.929 214 S CB -0.889 62.221 63.200 -0.149 0.000 0.769 214 S HN 0.150 nan 8.310 nan 0.000 0.529 215 Q N 0.639 120.363 119.800 -0.125 0.000 2.045 215 Q HA -0.182 4.158 4.340 -0.000 0.000 0.206 215 Q C 2.008 177.932 176.000 -0.127 0.000 0.991 215 Q CA 1.981 57.722 55.803 -0.103 0.000 0.851 215 Q CB -0.351 28.348 28.738 -0.065 0.000 0.911 215 Q HN 0.575 nan 8.270 nan 0.000 0.418 216 I N -0.141 120.355 120.570 -0.124 0.000 2.394 216 I HA -0.198 3.972 4.170 -0.000 0.000 0.251 216 I C 1.950 177.945 176.117 -0.203 0.000 1.136 216 I CA 0.834 62.063 61.300 -0.118 0.000 1.425 216 I CB -0.177 37.775 38.000 -0.081 0.000 1.079 216 I HN 0.115 nan 8.210 nan 0.000 0.425 217 V N 0.040 119.762 119.914 -0.321 0.000 2.261 217 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 217 V C 2.443 178.030 176.094 -0.846 0.000 1.047 217 V CA 1.816 63.752 62.300 -0.606 0.000 1.015 217 V CB -0.684 30.687 31.823 -0.753 0.000 0.642 217 V HN 0.328 nan 8.190 nan 0.000 0.446 218 L N 0.246 121.087 121.223 -0.637 0.000 2.131 218 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 218 L C 2.132 178.906 176.870 -0.160 0.000 1.092 218 L CA 1.912 56.502 54.840 -0.416 0.000 0.759 218 L CB -0.949 41.010 42.059 -0.166 0.000 0.903 218 L HN 0.400 nan 8.230 nan 0.000 0.435 219 N N -0.863 117.758 118.700 -0.132 0.000 2.069 219 N HA -0.273 4.467 4.740 -0.000 0.000 0.191 219 N C 1.786 177.277 175.510 -0.032 0.000 1.031 219 N CA 1.401 54.425 53.050 -0.043 0.000 0.852 219 N CB -0.054 38.415 38.487 -0.030 0.000 1.018 219 N HN 0.422 nan 8.380 nan 0.000 0.423 220 E N 0.119 120.269 120.200 -0.083 0.000 2.072 220 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 220 E C 1.445 178.057 176.600 0.021 0.000 0.985 220 E CA 0.914 57.304 56.400 -0.016 0.000 0.801 220 E CB 0.032 29.756 29.700 0.039 0.000 0.750 220 E HN 0.359 nan 8.360 nan 0.000 0.452 221 W N 0.680 121.850 121.300 -0.216 0.000 2.335 221 W HA -0.064 4.596 4.660 -0.000 0.000 0.311 221 W C 2.467 178.980 176.519 -0.009 0.000 1.213 221 W CA 1.115 58.258 57.345 -0.337 0.000 1.274 221 W CB -1.329 27.521 29.460 -1.017 0.000 1.148 221 W HN 0.247 nan 8.180 nan 0.000 0.498 222 A N 0.103 123.139 122.820 0.360 0.000 1.855 222 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 222 A C 2.077 179.738 177.584 0.128 0.000 1.191 222 A CA 1.907 54.235 52.037 0.485 0.000 0.613 222 A CB -1.025 18.178 19.000 0.339 0.000 0.829 222 A HN 0.202 nan 8.150 nan 0.000 0.442 223 I N 0.746 121.323 120.570 0.011 0.000 2.226 223 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 223 I C 2.786 178.800 176.117 -0.172 0.000 1.100 223 I CA 1.685 62.939 61.300 -0.076 0.000 1.374 223 I CB -0.203 37.785 38.000 -0.020 0.000 1.057 223 I HN 0.502 nan 8.210 nan 0.000 0.413 224 S N -0.836 114.645 115.700 -0.365 0.000 2.481 224 S HA -0.035 4.435 4.470 -0.000 0.000 0.231 224 S C 1.656 176.188 174.600 -0.115 0.000 0.996 224 S CA 1.004 58.858 58.200 -0.576 0.000 0.942 224 S CB -0.190 62.458 63.200 -0.919 0.000 0.768 224 S HN 0.316 nan 8.310 nan 0.000 0.520 225 S N 0.178 115.927 115.700 0.082 0.000 2.554 225 S HA 0.539 5.008 4.470 -0.000 0.000 0.226 225 S C 1.311 176.046 174.600 0.225 0.000 0.980 225 S CA 0.079 58.427 58.200 0.246 0.000 0.939 225 S CB 0.471 63.998 63.200 0.545 0.000 0.832 225 S HN 1.013 nan 8.310 nan 0.000 0.486 226 G N 1.219 110.030 108.800 0.019 0.000 2.175 226 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.244 226 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.244 226 G C 0.364 174.932 174.900 -0.554 0.000 0.982 226 G CA -0.276 44.746 45.100 -0.129 0.000 0.641 226 G HN 0.799 nan 8.290 nan 0.000 0.527 227 G N -1.063 107.225 108.800 -0.852 0.000 2.543 227 G HA2 0.598 4.558 3.960 -0.000 0.000 0.290 227 G HA3 0.598 4.558 3.960 -0.000 0.000 0.290 227 G C -0.341 173.903 174.900 -1.093 0.000 1.310 227 G CA -0.491 43.555 45.100 -1.757 0.000 1.025 227 G HN 0.358 nan 8.290 nan 0.000 0.502 228 H N -1.185 117.574 119.070 -0.519 0.000 2.651 228 H HA 0.671 5.226 4.556 -0.000 0.000 0.353 228 H C -0.094 175.175 175.328 -0.099 0.000 1.178 228 H CA -0.155 55.776 56.048 -0.195 0.000 1.224 228 H CB 1.907 31.618 29.762 -0.085 0.000 1.702 228 H HN 0.653 nan 8.280 nan 0.000 0.550 229 A N 1.555 124.429 122.820 0.091 0.000 2.374 229 A HA 0.579 4.899 4.320 -0.000 0.000 0.317 229 A C -0.223 177.403 177.584 0.069 0.000 1.094 229 A CA -0.783 51.294 52.037 0.066 0.000 0.765 229 A CB 1.608 20.638 19.000 0.050 0.000 1.268 229 A HN 0.745 nan 8.150 nan 0.000 0.438 230 R N 0.769 121.298 120.500 0.049 0.000 2.637 230 R HA 0.748 5.088 4.340 -0.000 0.000 0.291 230 R C -0.601 175.711 176.300 0.021 0.000 0.963 230 R CA 0.057 56.178 56.100 0.034 0.000 0.901 230 R CB 1.891 32.195 30.300 0.007 0.000 1.160 230 R HN 0.784 nan 8.270 nan 0.000 0.457 231 T N 1.147 115.716 114.554 0.025 0.000 2.696 231 T HA 0.836 5.186 4.350 -0.000 0.000 0.291 231 T C -1.042 173.671 174.700 0.022 0.000 1.095 231 T CA 0.073 62.181 62.100 0.014 0.000 1.026 231 T CB 1.558 70.435 68.868 0.015 0.000 1.390 231 T HN 1.040 nan 8.240 nan 0.000 0.513 232 G N -0.069 108.740 108.800 0.014 0.000 2.340 232 G HA2 0.097 4.057 3.960 -0.000 0.000 0.527 232 G HA3 0.097 4.057 3.960 -0.000 0.000 0.527 232 G C 0.318 175.221 174.900 0.005 0.000 1.381 232 G CA -0.291 44.822 45.100 0.021 0.000 1.001 232 G HN 0.839 nan 8.290 nan 0.000 0.626 233 L N 0.081 121.307 121.223 0.005 0.000 2.191 233 L HA -0.026 4.314 4.340 -0.000 0.000 0.212 233 L C 2.683 179.538 176.870 -0.025 0.000 1.103 233 L CA 1.960 56.794 54.840 -0.009 0.000 0.769 233 L CB -0.197 41.859 42.059 -0.005 0.000 0.908 233 L HN 0.888 nan 8.230 nan 0.000 0.438 234 E N 0.540 120.724 120.200 -0.027 0.000 2.118 234 E HA -0.262 4.087 4.350 -0.000 0.000 0.195 234 E C 1.299 177.863 176.600 -0.060 0.000 0.992 234 E CA 1.772 58.134 56.400 -0.063 0.000 0.804 234 E CB 0.163 29.827 29.700 -0.059 0.000 0.741 234 E HN 0.455 nan 8.360 nan 0.000 0.458 235 D N -0.481 119.894 120.400 -0.042 0.000 2.338 235 D HA 0.055 4.695 4.640 -0.000 0.000 0.208 235 D C -0.091 176.182 176.300 -0.045 0.000 0.997 235 D CA 0.487 54.459 54.000 -0.045 0.000 0.880 235 D CB 0.261 41.038 40.800 -0.038 0.000 0.980 235 D HN 0.097 nan 8.370 nan 0.000 0.509 236 N N -0.587 118.091 118.700 -0.037 0.000 2.554 236 N HA 0.036 4.776 4.740 -0.000 0.000 0.271 236 N C -0.186 175.308 175.510 -0.027 0.000 1.081 236 N CA -0.397 52.632 53.050 -0.035 0.000 0.994 236 N CB 1.572 40.038 38.487 -0.036 0.000 1.641 236 N HN -0.219 nan 8.380 nan 0.000 0.511 237 V N 0.187 120.086 119.914 -0.025 0.000 3.621 237 V HA 0.540 4.660 4.120 -0.000 0.000 0.285 237 V C 0.454 176.538 176.094 -0.016 0.000 1.346 237 V CA 0.249 62.538 62.300 -0.019 0.000 1.104 237 V CB -0.677 31.135 31.823 -0.019 0.000 0.913 237 V HN 0.473 nan 8.190 nan 0.000 0.432 238 R N -0.331 120.158 120.500 -0.019 0.000 2.664 238 R HA 0.634 4.974 4.340 -0.000 0.000 0.286 238 R C 0.465 176.755 176.300 -0.017 0.000 0.967 238 R CA -0.723 55.367 56.100 -0.017 0.000 0.933 238 R CB 2.412 32.700 30.300 -0.019 0.000 1.146 238 R HN 0.138 nan 8.270 nan 0.000 0.468 239 L N 0.543 121.758 121.223 -0.013 0.000 2.162 239 L HA 0.002 4.342 4.340 -0.000 0.000 0.205 239 L C 0.186 177.047 176.870 -0.015 0.000 1.086 239 L CA 1.298 56.131 54.840 -0.012 0.000 0.778 239 L CB -0.154 41.900 42.059 -0.008 0.000 0.928 239 L HN 0.799 nan 8.230 nan 0.000 0.446 240 D N -4.379 116.012 120.400 -0.015 0.000 2.838 240 D HA 0.110 4.750 4.640 -0.000 0.000 0.334 240 D C 0.592 176.882 176.300 -0.016 0.000 1.315 240 D CA -0.816 53.174 54.000 -0.017 0.000 0.917 240 D CB 0.742 41.534 40.800 -0.013 0.000 1.435 240 D HN -0.302 nan 8.370 nan 0.000 0.517 241 R N -0.788 119.703 120.500 -0.015 0.000 2.117 241 R HA -0.141 4.199 4.340 -0.000 0.000 0.243 241 R C 0.014 176.307 176.300 -0.012 0.000 1.143 241 R CA 1.918 58.010 56.100 -0.014 0.000 0.968 241 R CB -0.245 30.048 30.300 -0.012 0.000 0.863 241 R HN 0.462 nan 8.270 nan 0.000 0.444 242 D N -0.740 119.655 120.400 -0.010 0.000 2.395 242 D HA 0.119 4.759 4.640 -0.000 0.000 0.213 242 D C -0.298 175.997 176.300 -0.007 0.000 1.110 242 D CA 0.253 54.249 54.000 -0.008 0.000 0.835 242 D CB 0.560 41.356 40.800 -0.006 0.000 0.965 242 D HN -0.020 nan 8.370 nan 0.000 0.505 243 R N 0.766 121.261 120.500 -0.008 0.000 2.533 243 R HA 0.397 4.737 4.340 -0.000 0.000 0.288 243 R C -0.460 175.836 176.300 -0.008 0.000 1.039 243 R CA -0.580 55.515 56.100 -0.007 0.000 0.909 243 R CB 2.139 32.436 30.300 -0.006 0.000 1.195 243 R HN -0.010 nan 8.270 nan 0.000 0.438 244 L N 1.890 123.109 121.223 -0.007 0.000 2.439 244 L HA 0.341 4.681 4.340 -0.000 0.000 0.269 244 L C 0.937 177.803 176.870 -0.005 0.000 1.179 244 L CA -0.435 54.401 54.840 -0.007 0.000 0.828 244 L CB 0.714 42.769 42.059 -0.006 0.000 1.106 244 L HN 0.575 nan 8.230 nan 0.000 0.467 245 A N 4.537 127.354 122.820 -0.005 0.000 2.409 245 A HA 0.355 4.675 4.320 -0.000 0.000 0.262 245 A C -1.440 176.144 177.584 0.000 0.000 1.113 245 A CA -1.119 50.917 52.037 -0.002 0.000 0.790 245 A CB 0.098 19.097 19.000 -0.002 0.000 1.046 245 A HN 0.639 nan 8.150 nan 0.000 0.496 246 P HA -0.006 nan 4.420 nan 0.000 0.224 246 P C 0.291 177.596 177.300 0.008 0.000 1.157 246 P CA 1.280 64.383 63.100 0.005 0.000 0.799 246 P CB 0.180 31.883 31.700 0.006 0.000 0.809 247 S N -2.536 113.171 115.700 0.012 0.000 2.615 247 S HA 0.324 4.794 4.470 -0.000 0.000 0.269 247 S C 0.681 175.294 174.600 0.021 0.000 1.161 247 S CA -0.819 57.392 58.200 0.018 0.000 0.817 247 S CB 0.613 63.828 63.200 0.024 0.000 1.131 247 S HN -0.248 nan 8.310 nan 0.000 0.467 248 N N 0.799 119.516 118.700 0.029 0.000 2.166 248 N HA -0.086 4.654 4.740 -0.000 0.000 0.186 248 N C 1.981 177.515 175.510 0.040 0.000 1.019 248 N CA 1.575 54.646 53.050 0.035 0.000 0.856 248 N CB -0.764 37.751 38.487 0.046 0.000 0.993 248 N HN 0.800 nan 8.380 nan 0.000 0.426 249 A N 1.149 123.996 122.820 0.044 0.000 1.940 249 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 249 A C 2.397 180.000 177.584 0.032 0.000 1.176 249 A CA 1.870 53.934 52.037 0.044 0.000 0.631 249 A CB -0.645 18.383 19.000 0.047 0.000 0.814 249 A HN 0.336 nan 8.150 nan 0.000 0.446 250 A N -0.124 122.711 122.820 0.025 0.000 1.877 250 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 250 A C 2.155 179.750 177.584 0.017 0.000 1.186 250 A CA 1.494 53.542 52.037 0.018 0.000 0.620 250 A CB -0.639 18.369 19.000 0.013 0.000 0.822 250 A HN 0.482 nan 8.150 nan 0.000 0.443 251 L N -0.548 120.686 121.223 0.017 0.000 2.042 251 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 251 L C 2.516 179.400 176.870 0.022 0.000 1.076 251 L CA 1.114 55.963 54.840 0.015 0.000 0.749 251 L CB -0.680 41.387 42.059 0.013 0.000 0.893 251 L HN 0.241 nan 8.230 nan 0.000 0.432 252 V N 0.322 120.255 119.914 0.032 0.000 2.343 252 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 252 V C 2.661 178.775 176.094 0.034 0.000 1.051 252 V CA 2.039 64.363 62.300 0.040 0.000 1.036 252 V CB -1.258 30.597 31.823 0.053 0.000 0.654 252 V HN 0.578 nan 8.190 nan 0.000 0.451 253 G N 0.070 108.887 108.800 0.027 0.000 2.476 253 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 253 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 253 G C 1.664 176.577 174.900 0.021 0.000 1.164 253 G CA 0.644 45.757 45.100 0.022 0.000 0.768 253 G HN 0.329 nan 8.290 nan 0.000 0.560 254 R N 0.859 121.370 120.500 0.018 0.000 2.117 254 R HA -0.072 4.268 4.340 -0.000 0.000 0.243 254 R C 2.881 179.197 176.300 0.026 0.000 1.143 254 R CA 1.422 57.532 56.100 0.017 0.000 0.968 254 R CB -1.193 29.112 30.300 0.008 0.000 0.863 254 R HN 0.392 nan 8.270 nan 0.000 0.444 255 A N 0.464 123.301 122.820 0.029 0.000 1.930 255 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 255 A C 2.503 180.116 177.584 0.049 0.000 1.175 255 A CA 1.267 53.328 52.037 0.040 0.000 0.627 255 A CB -0.429 18.595 19.000 0.040 0.000 0.815 255 A HN 0.099 nan 8.150 nan 0.000 0.443 256 V N 0.248 120.187 119.914 0.041 0.000 2.343 256 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 256 V C 2.361 178.479 176.094 0.040 0.000 1.051 256 V CA 2.274 64.598 62.300 0.039 0.000 1.036 256 V CB -0.905 30.935 31.823 0.028 0.000 0.654 256 V HN 0.637 nan 8.190 nan 0.000 0.451 257 E N -0.003 120.217 120.200 0.034 0.000 2.097 257 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 257 E C 2.206 178.835 176.600 0.047 0.000 1.000 257 E CA 1.423 57.841 56.400 0.029 0.000 0.804 257 E CB -0.230 29.482 29.700 0.021 0.000 0.740 257 E HN 0.511 nan 8.360 nan 0.000 0.454 258 L N 0.148 121.419 121.223 0.079 0.000 2.093 258 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 258 L C 2.561 179.555 176.870 0.207 0.000 1.085 258 L CA 0.612 55.547 54.840 0.158 0.000 0.755 258 L CB -0.272 41.886 42.059 0.165 0.000 0.904 258 L HN 0.320 nan 8.230 nan 0.000 0.435 259 C N -0.168 119.210 119.300 0.131 0.000 2.413 259 C HA -0.197 4.263 4.460 -0.000 0.000 0.276 259 C C 2.753 177.800 174.990 0.095 0.000 1.248 259 C CA 1.193 60.283 59.018 0.119 0.000 1.742 259 C CB -0.733 27.052 27.740 0.074 0.000 2.017 259 C HN 0.592 nan 8.230 nan 0.000 0.481 260 E N 1.428 121.660 120.200 0.053 0.000 2.051 260 E HA -0.270 4.080 4.350 -0.000 0.000 0.192 260 E C 2.197 178.788 176.600 -0.016 0.000 0.991 260 E CA 1.538 57.949 56.400 0.018 0.000 0.799 260 E CB -0.276 29.426 29.700 0.004 0.000 0.748 260 E HN 0.602 nan 8.360 nan 0.000 0.449 261 K N -0.618 119.756 120.400 -0.043 0.000 2.063 261 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 261 K C 1.059 177.451 176.600 -0.345 0.000 1.048 261 K CA 1.611 57.773 56.287 -0.209 0.000 0.928 261 K CB -0.171 32.152 32.500 -0.295 0.000 0.713 261 K HN 0.271 nan 8.250 nan 0.000 0.442 262 Y N 1.135 121.450 120.300 0.025 0.000 2.493 262 Y HA 0.154 4.704 4.550 -0.000 0.000 0.275 262 Y C -0.341 175.572 175.900 0.022 0.000 1.183 262 Y CA 0.105 58.222 58.100 0.029 0.000 1.258 262 Y CB 0.279 38.762 38.460 0.039 0.000 1.108 262 Y HN 0.165 nan 8.280 nan 0.000 0.521 263 E N 0.177 120.423 120.200 0.077 0.000 2.476 263 E HA -0.258 4.092 4.350 -0.000 0.000 0.251 263 E C -0.387 176.252 176.600 0.065 0.000 1.130 263 E CA 0.260 56.692 56.400 0.053 0.000 0.736 263 E CB -1.168 28.556 29.700 0.039 0.000 1.298 263 E HN 0.523 nan 8.360 nan 0.000 0.400 264 R N 0.803 121.349 120.500 0.078 0.000 2.494 264 R HA 0.361 4.701 4.340 -0.000 0.000 0.305 264 R C -2.355 173.970 176.300 0.043 0.000 0.959 264 R CA -1.992 54.143 56.100 0.058 0.000 0.864 264 R CB 1.379 31.715 30.300 0.060 0.000 1.159 264 R HN -0.087 nan 8.270 nan 0.000 0.446 265 P HA 0.017 nan 4.420 nan 0.000 0.271 265 P C -0.240 177.076 177.300 0.026 0.000 1.218 265 P CA -0.286 62.826 63.100 0.019 0.000 0.780 265 P CB 0.739 32.443 31.700 0.007 0.000 0.901 266 V N 2.501 122.428 119.914 0.022 0.000 2.470 266 V HA 0.187 4.307 4.120 -0.000 0.000 0.276 266 V C 1.121 177.226 176.094 0.019 0.000 1.040 266 V CA -0.374 61.944 62.300 0.029 0.000 1.008 266 V CB -0.027 31.813 31.823 0.028 0.000 0.990 266 V HN 0.717 nan 8.190 nan 0.000 0.477 267 A N 4.947 127.786 122.820 0.030 0.000 2.548 267 A HA 0.380 4.700 4.320 -0.000 0.000 0.247 267 A C 1.011 178.599 177.584 0.006 0.000 1.067 267 A CA 0.312 52.353 52.037 0.007 0.000 0.757 267 A CB -0.216 18.786 19.000 0.004 0.000 0.996 267 A HN 1.052 nan 8.150 nan 0.000 0.504 268 T N 1.080 115.607 114.554 -0.045 0.000 2.802 268 T HA 0.122 4.472 4.350 -0.000 0.000 0.305 268 T C 1.356 176.040 174.700 -0.026 0.000 1.053 268 T CA 0.159 62.212 62.100 -0.078 0.000 1.058 268 T CB 0.410 69.138 68.868 -0.234 0.000 0.988 268 T HN 0.993 nan 8.240 nan 0.000 0.539 269 W N 1.491 122.841 121.300 0.083 0.000 2.350 269 W HA -0.123 4.537 4.660 -0.000 0.000 0.289 269 W C 1.735 178.275 176.519 0.034 0.000 1.215 269 W CA 0.486 57.889 57.345 0.098 0.000 1.236 269 W CB -0.890 28.699 29.460 0.214 0.000 1.130 269 W HN 0.673 nan 8.180 nan 0.000 0.541 270 R N 0.898 121.017 120.500 -0.637 0.000 2.070 270 R HA -0.150 4.190 4.340 -0.000 0.000 0.233 270 R C 2.600 178.772 176.300 -0.214 0.000 1.137 270 R CA 2.283 58.060 56.100 -0.538 0.000 0.945 270 R CB -0.643 29.213 30.300 -0.740 0.000 0.845 270 R HN 0.296 nan 8.270 nan 0.000 0.430 271 Q N -0.048 119.635 119.800 -0.196 0.000 2.061 271 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 271 Q C 2.203 178.147 176.000 -0.093 0.000 0.984 271 Q CA 1.740 57.472 55.803 -0.119 0.000 0.846 271 Q CB -0.217 28.460 28.738 -0.100 0.000 0.902 271 Q HN 0.367 nan 8.270 nan 0.000 0.421 272 A N 1.319 124.101 122.820 -0.063 0.000 1.883 272 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 272 A C 2.020 179.551 177.584 -0.087 0.000 1.186 272 A CA 1.616 53.602 52.037 -0.086 0.000 0.624 272 A CB -0.515 18.477 19.000 -0.014 0.000 0.822 272 A HN 0.232 nan 8.150 nan 0.000 0.444 273 R N -0.808 119.687 120.500 -0.008 0.000 2.083 273 R HA -0.196 4.144 4.340 -0.000 0.000 0.237 273 R C 2.547 178.817 176.300 -0.050 0.000 1.137 273 R CA 1.921 58.020 56.100 -0.002 0.000 0.951 273 R CB -0.378 29.977 30.300 0.092 0.000 0.851 273 R HN 0.709 nan 8.270 nan 0.000 0.434 274 Q N 0.205 119.969 119.800 -0.061 0.000 2.061 274 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 274 Q C 2.143 178.091 176.000 -0.086 0.000 0.984 274 Q CA 1.495 57.258 55.803 -0.067 0.000 0.846 274 Q CB -0.112 28.585 28.738 -0.069 0.000 0.902 274 Q HN 0.365 nan 8.270 nan 0.000 0.421 275 I N 0.078 120.578 120.570 -0.116 0.000 2.315 275 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 275 I C 1.582 177.583 176.117 -0.194 0.000 1.117 275 I CA 1.011 62.224 61.300 -0.145 0.000 1.404 275 I CB 0.085 37.966 38.000 -0.197 0.000 1.071 275 I HN 0.175 nan 8.210 nan 0.000 0.419 276 L N 0.241 121.324 121.223 -0.233 0.000 2.628 276 L HA 0.270 4.610 4.340 -0.000 0.000 0.229 276 L C 1.200 177.966 176.870 -0.172 0.000 1.137 276 L CA 0.171 54.840 54.840 -0.285 0.000 0.909 276 L CB -0.255 41.580 42.059 -0.374 0.000 1.137 276 L HN 0.430 nan 8.230 nan 0.000 0.470 277 G N 1.166 109.897 108.800 -0.115 0.000 2.246 277 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.273 277 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.273 277 G C 0.067 174.930 174.900 -0.060 0.000 1.055 277 G CA 0.053 45.108 45.100 -0.075 0.000 0.851 277 G HN 0.253 nan 8.290 nan 0.000 0.500 278 L N -0.986 120.205 121.223 -0.054 0.000 2.416 278 L HA 0.559 4.899 4.340 -0.000 0.000 0.262 278 L C 1.686 178.551 176.870 -0.009 0.000 1.093 278 L CA -1.232 53.588 54.840 -0.033 0.000 0.801 278 L CB 0.588 42.630 42.059 -0.029 0.000 1.191 278 L HN 0.197 nan 8.230 nan 0.000 0.459 281 V N 0.000 120.012 119.914 0.163 0.000 2.409 281 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 281 V CA 0.000 62.340 62.300 0.067 0.000 1.235 281 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 281 V HN 0.000 nan 8.190 nan 0.000 0.556