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 2ntv_1_B DATA FIRST_RESID 2 DATA SEQUENCE AGLLEGKRIL VSGIITDSSI AFHIAKVAQE AGAQLVLTGF DRLRLIQRIA DATA SEQUENCE DRLPDKAPLI ELDVQNEEHL ATLAERVTAE IGEGNKLDGV VHSIGFMPQT DATA SEQUENCE GMGTNQFFDA PYEDVSKGIH ISTYSYASLA KALLLIMNSG GSIVGMDFDP DATA SEQUENCE TRAMPAYNWM TVAKSALESV NRFVAREAGK YGVRSNLVAA GPIRTLAMSA DATA SEQUENCE IVGGAFGEEA GAQMQLLEEG WDQRAPIGWN MKDPTPVAKT VCALLSEWLP DATA SEQUENCE ATTGSIIYAD GGASTQLL 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 0.000 177.601 177.584 0.028 0.000 1.274 2 A CA 0.000 52.051 52.037 0.024 0.000 0.836 2 A CB 0.000 19.010 19.000 0.017 0.000 0.831 3 G N -0.279 108.537 108.800 0.027 0.000 4.864 3 G HA2 0.535 4.497 3.960 0.003 0.000 0.280 3 G HA3 0.535 4.497 3.960 0.003 0.000 0.280 3 G C 0.225 175.144 174.900 0.032 0.000 1.239 3 G CA 0.677 45.790 45.100 0.023 0.000 0.951 3 G HN 0.892 nan 8.290 nan 0.000 0.583 4 L N -1.630 119.628 121.223 0.058 0.000 1.687 4 L HA -0.103 4.239 4.340 0.003 0.000 0.500 4 L C -0.180 176.752 176.870 0.104 0.000 0.747 4 L CA 0.403 55.299 54.840 0.093 0.000 2.904 4 L CB -0.599 41.502 42.059 0.071 0.000 0.918 4 L HN 0.228 nan 8.230 nan 0.000 0.684 5 L N 2.185 123.448 121.223 0.066 0.000 2.872 5 L HA 0.272 4.614 4.340 0.003 0.000 0.245 5 L C 0.912 177.804 176.870 0.037 0.000 1.211 5 L CA 0.620 55.492 54.840 0.053 0.000 1.013 5 L CB -0.134 41.947 42.059 0.038 0.000 1.326 5 L HN 0.267 nan 8.230 nan 0.000 0.525 6 E N 0.579 120.804 120.200 0.041 0.000 2.415 6 E HA 0.228 4.580 4.350 0.003 0.000 0.260 6 E C 1.059 177.672 176.600 0.022 0.000 1.016 6 E CA 0.905 57.322 56.400 0.029 0.000 0.924 6 E CB 0.357 30.076 29.700 0.032 0.000 0.961 6 E HN 0.432 nan 8.360 nan 0.000 0.459 7 G N 4.102 112.910 108.800 0.014 0.000 2.176 7 G HA2 -0.278 3.684 3.960 0.003 0.000 0.253 7 G HA3 -0.278 3.684 3.960 0.003 0.000 0.253 7 G C -0.004 174.899 174.900 0.005 0.000 0.979 7 G CA 0.349 45.455 45.100 0.008 0.000 0.641 7 G HN 0.551 nan 8.290 nan 0.000 0.530 8 K N 0.497 120.901 120.400 0.008 0.000 2.205 8 K HA 0.532 4.854 4.320 0.003 0.000 0.279 8 K C 0.323 176.923 176.600 0.000 0.000 1.027 8 K CA -0.523 55.767 56.287 0.005 0.000 0.932 8 K CB 0.997 33.504 32.500 0.011 0.000 1.032 8 K HN 0.152 nan 8.250 nan 0.000 0.466 9 R N 3.061 123.559 120.500 -0.003 0.000 2.229 9 R HA 0.419 4.760 4.340 0.003 0.000 0.332 9 R C -0.539 175.756 176.300 -0.009 0.000 0.989 9 R CA -0.348 55.748 56.100 -0.007 0.000 0.842 9 R CB 0.627 30.922 30.300 -0.009 0.000 1.119 9 R HN 0.483 nan 8.270 nan 0.000 0.456 10 I N 4.225 124.790 120.570 -0.010 0.000 2.499 10 I HA 0.272 4.444 4.170 0.003 0.000 0.288 10 I C -0.602 175.507 176.117 -0.013 0.000 1.048 10 I CA -0.878 60.417 61.300 -0.008 0.000 1.062 10 I CB 2.176 40.174 38.000 -0.002 0.000 1.238 10 I HN 0.388 nan 8.210 nan 0.000 0.426 11 L N 7.541 128.756 121.223 -0.014 0.000 2.305 11 L HA 0.598 4.940 4.340 0.003 0.000 0.281 11 L C -1.023 175.842 176.870 -0.009 0.000 1.085 11 L CA -0.352 54.479 54.840 -0.016 0.000 0.813 11 L CB 1.117 43.164 42.059 -0.021 0.000 1.157 11 L HN 0.364 nan 8.230 nan 0.000 0.436 12 V N 4.405 124.311 119.914 -0.013 0.000 2.443 12 V HA 0.401 4.523 4.120 0.003 0.000 0.293 12 V C -0.026 176.058 176.094 -0.016 0.000 1.021 12 V CA -0.472 61.823 62.300 -0.008 0.000 0.848 12 V CB 1.595 33.410 31.823 -0.014 0.000 0.998 12 V HN 0.908 nan 8.190 nan 0.000 0.424 13 S N 2.725 118.410 115.700 -0.024 0.000 2.687 13 S HA 0.818 5.290 4.470 0.003 0.000 0.283 13 S C 0.930 175.498 174.600 -0.054 0.000 1.170 13 S CA 0.207 58.374 58.200 -0.054 0.000 1.008 13 S CB 1.665 64.804 63.200 -0.102 0.000 1.026 13 S HN 2.225 nan 8.310 nan 0.000 0.541 14 G N 0.183 108.944 108.800 -0.065 0.000 2.144 14 G HA2 -0.177 3.784 3.960 0.003 0.000 0.218 14 G HA3 -0.177 3.784 3.960 0.003 0.000 0.218 14 G C -0.068 174.836 174.900 0.008 0.000 0.988 14 G CA -0.161 44.905 45.100 -0.055 0.000 0.659 14 G HN 0.798 nan 8.290 nan 0.000 0.522 15 I N 0.785 121.375 120.570 0.033 0.000 2.436 15 I HA 0.314 4.486 4.170 0.003 0.000 0.289 15 I C 1.403 177.559 176.117 0.064 0.000 1.083 15 I CA -0.121 61.227 61.300 0.080 0.000 1.372 15 I CB 0.971 39.040 38.000 0.115 0.000 1.408 15 I HN 0.124 nan 8.210 nan 0.000 0.516 16 I N 4.935 125.540 120.570 0.059 0.000 4.197 16 I HA 0.062 4.234 4.170 0.003 0.000 0.307 16 I C 0.939 177.069 176.117 0.023 0.000 1.236 16 I CA 0.869 62.200 61.300 0.052 0.000 1.321 16 I CB 0.685 38.721 38.000 0.060 0.000 1.309 16 I HN 0.680 nan 8.210 nan 0.000 0.450 17 T N -2.386 112.165 114.554 -0.005 0.000 2.858 17 T HA 0.340 4.692 4.350 0.003 0.000 0.285 17 T C 0.412 174.976 174.700 -0.226 0.000 1.052 17 T CA 0.126 62.178 62.100 -0.080 0.000 1.009 17 T CB 1.183 70.015 68.868 -0.061 0.000 1.241 17 T HN 0.171 nan 8.240 nan 0.000 0.542 18 D N -0.048 120.109 120.400 -0.405 0.000 2.348 18 D HA -0.054 4.588 4.640 0.003 0.000 0.216 18 D C 1.836 177.762 176.300 -0.623 0.000 0.970 18 D CA 0.931 54.366 54.000 -0.942 0.000 0.889 18 D CB -0.304 40.006 40.800 -0.816 0.000 0.912 18 D HN 0.515 nan 8.370 nan 0.000 0.524 19 S N -1.139 114.430 115.700 -0.218 0.000 2.558 19 S HA 0.107 4.579 4.470 0.003 0.000 0.217 19 S C 0.812 175.483 174.600 0.117 0.000 0.975 19 S CA -0.625 57.580 58.200 0.007 0.000 0.912 19 S CB -0.398 62.805 63.200 0.004 0.000 0.776 19 S HN 0.045 nan 8.310 nan 0.000 0.526 20 S N 1.673 117.420 115.700 0.078 0.000 2.560 20 S HA 0.270 4.741 4.470 0.003 0.000 0.284 20 S C 1.337 176.096 174.600 0.267 0.000 1.327 20 S CA -0.326 57.962 58.200 0.146 0.000 1.055 20 S CB 0.307 63.581 63.200 0.123 0.000 0.868 20 S HN 0.430 nan 8.310 nan 0.000 0.506 21 I N 2.330 123.027 120.570 0.212 0.000 2.208 21 I HA -0.258 3.914 4.170 0.003 0.000 0.245 21 I C 2.562 178.808 176.117 0.214 0.000 1.097 21 I CA 1.427 62.863 61.300 0.226 0.000 1.363 21 I CB -0.627 37.461 38.000 0.146 0.000 1.051 21 I HN 0.790 nan 8.210 nan 0.000 0.413 22 A N 0.790 123.702 122.820 0.154 0.000 1.948 22 A HA -0.293 4.029 4.320 0.003 0.000 0.220 22 A C 2.248 179.892 177.584 0.099 0.000 1.177 22 A CA 1.701 53.802 52.037 0.106 0.000 0.636 22 A CB -1.072 17.972 19.000 0.072 0.000 0.815 22 A HN 0.485 nan 8.150 nan 0.000 0.449 23 F N 0.330 120.266 119.950 -0.023 0.000 2.095 23 F HA -0.241 4.287 4.527 0.002 0.000 0.298 23 F C 2.532 178.226 175.800 -0.177 0.000 1.104 23 F CA 2.330 60.253 58.000 -0.128 0.000 1.232 23 F CB -0.274 38.596 39.000 -0.216 0.000 0.987 23 F HN 0.395 nan 8.300 nan 0.000 0.475 24 H N -0.094 119.081 119.070 0.176 0.000 2.395 24 H HA -0.094 4.465 4.556 0.005 0.000 0.299 24 H C 2.401 177.716 175.328 -0.022 0.000 1.070 24 H CA 1.495 57.580 56.048 0.062 0.000 1.356 24 H CB -0.221 29.611 29.762 0.118 0.000 1.401 24 H HN 0.249 nan 8.280 nan 0.000 0.524 25 I N 1.308 121.943 120.570 0.109 0.000 2.118 25 I HA -0.237 3.935 4.170 0.003 0.000 0.241 25 I C 2.821 178.921 176.117 -0.027 0.000 1.070 25 I CA 1.221 62.549 61.300 0.047 0.000 1.327 25 I CB -1.462 36.568 38.000 0.051 0.000 1.034 25 I HN 0.122 nan 8.210 nan 0.000 0.405 26 A N 0.793 123.557 122.820 -0.094 0.000 1.877 26 A HA -0.263 4.058 4.320 0.003 0.000 0.216 26 A C 2.486 179.947 177.584 -0.204 0.000 1.186 26 A CA 2.116 54.061 52.037 -0.154 0.000 0.620 26 A CB -0.665 18.213 19.000 -0.202 0.000 0.822 26 A HN 0.461 nan 8.150 nan 0.000 0.443 27 K N -0.209 119.998 120.400 -0.321 0.000 2.001 27 K HA -0.154 4.168 4.320 0.003 0.000 0.214 27 K C 1.814 178.346 176.600 -0.114 0.000 1.050 27 K CA 2.102 58.226 56.287 -0.272 0.000 0.934 27 K CB -0.471 31.838 32.500 -0.319 0.000 0.718 27 K HN 0.191 nan 8.250 nan 0.000 0.443 28 V N 1.431 121.313 119.914 -0.054 0.000 2.392 28 V HA -0.263 3.859 4.120 0.003 0.000 0.249 28 V C 2.531 178.615 176.094 -0.015 0.000 1.059 28 V CA 2.006 64.299 62.300 -0.012 0.000 1.051 28 V CB -0.807 31.029 31.823 0.021 0.000 0.658 28 V HN 0.569 nan 8.190 nan 0.000 0.455 29 A N -0.903 121.902 122.820 -0.024 0.000 1.933 29 A HA -0.268 4.054 4.320 0.003 0.000 0.218 29 A C 2.189 179.759 177.584 -0.023 0.000 1.175 29 A CA 1.844 53.872 52.037 -0.015 0.000 0.628 29 A CB -0.403 18.587 19.000 -0.017 0.000 0.814 29 A HN 0.630 nan 8.150 nan 0.000 0.444 30 Q N -0.608 119.165 119.800 -0.045 0.000 2.083 30 Q HA -0.159 4.183 4.340 0.003 0.000 0.198 30 Q C 1.852 177.835 176.000 -0.029 0.000 0.969 30 Q CA 1.377 57.155 55.803 -0.042 0.000 0.838 30 Q CB -0.195 28.505 28.738 -0.064 0.000 0.900 30 Q HN 0.756 nan 8.270 nan 0.000 0.436 31 E N 0.451 120.634 120.200 -0.029 0.000 2.219 31 E HA -0.174 4.178 4.350 0.003 0.000 0.198 31 E C 1.123 177.719 176.600 -0.005 0.000 0.998 31 E CA 1.008 57.399 56.400 -0.016 0.000 0.818 31 E CB -0.008 29.684 29.700 -0.013 0.000 0.741 31 E HN 0.286 nan 8.360 nan 0.000 0.477 32 A N -0.328 122.491 122.820 -0.001 0.000 2.465 32 A HA 0.445 4.767 4.320 0.003 0.000 0.255 32 A C 1.311 178.903 177.584 0.014 0.000 1.274 32 A CA 0.448 52.491 52.037 0.010 0.000 0.920 32 A CB 0.206 19.217 19.000 0.018 0.000 1.033 32 A HN 0.256 nan 8.150 nan 0.000 0.516 33 G N -1.747 107.056 108.800 0.005 0.000 2.144 33 G HA2 0.156 4.118 3.960 0.003 0.000 0.218 33 G HA3 0.156 4.118 3.960 0.003 0.000 0.218 33 G C 0.315 175.218 174.900 0.004 0.000 0.988 33 G CA 0.089 45.193 45.100 0.006 0.000 0.659 33 G HN 1.561 nan 8.290 nan 0.000 0.522 34 A N -0.075 122.744 122.820 -0.001 0.000 2.310 34 A HA 0.736 5.058 4.320 0.003 0.000 0.299 34 A C 0.476 178.053 177.584 -0.011 0.000 1.147 34 A CA 0.321 52.356 52.037 -0.003 0.000 0.818 34 A CB 0.744 19.742 19.000 -0.002 0.000 1.096 34 A HN 0.769 nan 8.150 nan 0.000 0.495 35 Q N 2.864 122.658 119.800 -0.010 0.000 2.337 35 Q HA 0.467 4.809 4.340 0.003 0.000 0.255 35 Q C -1.333 174.657 176.000 -0.017 0.000 0.997 35 Q CA -0.163 55.632 55.803 -0.014 0.000 0.925 35 Q CB 0.229 28.961 28.738 -0.010 0.000 1.212 35 Q HN 0.701 nan 8.270 nan 0.000 0.436 36 L N 3.772 124.981 121.223 -0.023 0.000 2.343 36 L HA 0.548 4.890 4.340 0.003 0.000 0.275 36 L C -0.491 176.365 176.870 -0.024 0.000 1.056 36 L CA -1.117 53.707 54.840 -0.026 0.000 0.804 36 L CB 1.672 43.708 42.059 -0.038 0.000 1.203 36 L HN 0.409 nan 8.230 nan 0.000 0.440 37 V N 3.726 123.627 119.914 -0.022 0.000 2.448 37 V HA 0.444 4.566 4.120 0.003 0.000 0.295 37 V C 0.172 176.254 176.094 -0.022 0.000 1.025 37 V CA -0.531 61.757 62.300 -0.021 0.000 0.859 37 V CB 1.752 33.562 31.823 -0.020 0.000 0.988 37 V HN 0.523 nan 8.190 nan 0.000 0.431 38 L N 3.052 124.263 121.223 -0.020 0.000 2.387 38 L HA 0.764 5.106 4.340 0.003 0.000 0.266 38 L C 0.248 177.109 176.870 -0.014 0.000 1.059 38 L CA -0.268 54.562 54.840 -0.016 0.000 0.801 38 L CB 1.835 43.887 42.059 -0.011 0.000 1.223 38 L HN 0.576 nan 8.230 nan 0.000 0.456 39 T N 0.015 114.562 114.554 -0.012 0.000 2.952 39 T HA 0.687 5.038 4.350 0.003 0.000 0.305 39 T C -0.481 174.217 174.700 -0.002 0.000 1.064 39 T CA -0.501 61.591 62.100 -0.013 0.000 1.008 39 T CB 1.975 70.828 68.868 -0.024 0.000 1.078 39 T HN 0.863 nan 8.240 nan 0.000 0.459 40 G N 1.343 110.155 108.800 0.021 0.000 2.695 40 G HA2 0.628 4.590 3.960 0.003 0.000 0.290 40 G HA3 0.628 4.590 3.960 0.003 0.000 0.290 40 G C -0.910 174.081 174.900 0.152 0.000 1.410 40 G CA -0.610 44.525 45.100 0.058 0.000 0.844 40 G HN 0.487 nan 8.290 nan 0.000 0.478 41 F N 0.459 120.405 119.950 -0.006 0.000 2.280 41 F HA 0.227 4.756 4.527 0.003 0.000 0.185 41 F C 2.099 177.899 175.800 -0.000 0.000 0.742 41 F CA 1.309 59.306 58.000 -0.006 0.000 1.047 41 F CB 0.351 39.339 39.000 -0.021 0.000 2.211 41 F HN 0.480 nan 8.300 nan 0.000 0.712 42 D N -0.281 120.270 120.400 0.251 0.000 2.392 42 D HA -0.014 4.628 4.640 0.003 0.000 0.206 42 D C 0.454 176.695 176.300 -0.097 0.000 1.046 42 D CA 0.246 54.054 54.000 -0.320 0.000 0.865 42 D CB -0.201 39.990 40.800 -1.015 0.000 0.969 42 D HN 0.334 nan 8.370 nan 0.000 0.509 43 R N 1.275 121.790 120.500 0.025 0.000 3.956 43 R HA 0.255 4.597 4.340 0.003 0.000 0.237 43 R C 1.157 177.480 176.300 0.039 0.000 1.552 43 R CA -0.370 55.741 56.100 0.019 0.000 1.529 43 R CB 0.609 30.929 30.300 0.034 0.000 1.376 43 R HN 0.094 nan 8.270 nan 0.000 0.733 44 L N 0.486 121.725 121.223 0.027 0.000 2.141 44 L HA -0.140 4.202 4.340 0.003 0.000 0.209 44 L C 2.016 178.896 176.870 0.018 0.000 1.094 44 L CA 1.514 56.371 54.840 0.029 0.000 0.763 44 L CB -0.402 41.667 42.059 0.017 0.000 0.908 44 L HN 0.398 nan 8.230 nan 0.000 0.437 45 R N -0.065 120.440 120.500 0.008 0.000 2.070 45 R HA -0.118 4.224 4.340 0.003 0.000 0.232 45 R C 2.151 178.457 176.300 0.010 0.000 1.138 45 R CA 0.906 57.009 56.100 0.005 0.000 0.936 45 R CB -1.184 29.115 30.300 -0.002 0.000 0.839 45 R HN 0.267 nan 8.270 nan 0.000 0.429 46 L N 1.622 122.852 121.223 0.012 0.000 2.042 46 L HA -0.138 4.204 4.340 0.003 0.000 0.210 46 L C 2.126 179.009 176.870 0.021 0.000 1.076 46 L CA 1.817 56.665 54.840 0.013 0.000 0.749 46 L CB -0.359 41.709 42.059 0.014 0.000 0.893 46 L HN 0.222 nan 8.230 nan 0.000 0.432 47 I N -2.991 117.599 120.570 0.034 0.000 2.761 47 I HA -0.224 3.947 4.170 0.003 0.000 0.261 47 I C 2.282 178.427 176.117 0.046 0.000 1.198 47 I CA 0.943 62.270 61.300 0.046 0.000 1.482 47 I CB -0.454 37.582 38.000 0.060 0.000 1.100 47 I HN 0.307 nan 8.210 nan 0.000 0.445 48 Q N 1.823 121.643 119.800 0.033 0.000 2.079 48 Q HA -0.170 4.171 4.340 0.003 0.000 0.200 48 Q C 2.505 178.523 176.000 0.030 0.000 0.974 48 Q CA 1.652 57.471 55.803 0.028 0.000 0.840 48 Q CB -0.304 28.444 28.738 0.016 0.000 0.898 48 Q HN 0.409 nan 8.270 nan 0.000 0.430 49 R N -0.234 120.280 120.500 0.023 0.000 2.096 49 R HA -0.108 4.233 4.340 0.003 0.000 0.235 49 R C 1.880 178.199 176.300 0.033 0.000 1.127 49 R CA 1.254 57.366 56.100 0.021 0.000 0.968 49 R CB -0.206 30.099 30.300 0.009 0.000 0.861 49 R HN 0.350 nan 8.270 nan 0.000 0.440 50 I N 0.650 121.243 120.570 0.037 0.000 2.142 50 I HA -0.205 3.967 4.170 0.003 0.000 0.240 50 I C 2.523 178.739 176.117 0.166 0.000 1.078 50 I CA 1.427 62.762 61.300 0.058 0.000 1.343 50 I CB -1.644 36.379 38.000 0.037 0.000 1.046 50 I HN 0.127 nan 8.210 nan 0.000 0.405 51 A N 0.344 123.244 122.820 0.133 0.000 2.024 51 A HA -0.218 4.103 4.320 0.003 0.000 0.220 51 A C 1.905 179.538 177.584 0.081 0.000 1.164 51 A CA 1.845 53.951 52.037 0.116 0.000 0.643 51 A CB -0.606 18.428 19.000 0.058 0.000 0.806 51 A HN 0.409 nan 8.150 nan 0.000 0.451 52 D N -0.646 119.796 120.400 0.070 0.000 2.317 52 D HA -0.041 4.601 4.640 0.003 0.000 0.211 52 D C 1.742 178.076 176.300 0.056 0.000 0.966 52 D CA 0.538 54.565 54.000 0.045 0.000 0.876 52 D CB -0.216 40.603 40.800 0.031 0.000 0.927 52 D HN 0.457 nan 8.370 nan 0.000 0.519 53 R N 0.060 120.623 120.500 0.104 0.000 2.323 53 R HA 0.134 4.475 4.340 0.003 0.000 0.198 53 R C 0.779 177.157 176.300 0.129 0.000 0.988 53 R CA -0.035 56.144 56.100 0.131 0.000 1.041 53 R CB 0.219 30.621 30.300 0.171 0.000 0.926 53 R HN 0.145 nan 8.270 nan 0.000 0.476 54 L N 0.647 121.893 121.223 0.038 0.000 2.466 54 L HA 0.106 4.448 4.340 0.003 0.000 0.257 54 L C -1.135 175.697 176.870 -0.063 0.000 1.189 54 L CA -1.711 53.062 54.840 -0.112 0.000 0.813 54 L CB 0.350 42.292 42.059 -0.195 0.000 1.118 54 L HN -0.168 nan 8.230 nan 0.000 0.471 55 P HA -0.136 nan 4.420 nan 0.000 0.214 55 P C -0.151 177.128 177.300 -0.035 0.000 1.169 55 P CA 1.377 64.448 63.100 -0.048 0.000 0.908 55 P CB 0.225 31.892 31.700 -0.055 0.000 0.791 56 D N -2.574 117.801 120.400 -0.042 0.000 2.689 56 D HA 0.297 4.938 4.640 0.003 0.000 0.255 56 D C -0.425 175.857 176.300 -0.030 0.000 1.113 56 D CA -0.533 53.449 54.000 -0.029 0.000 1.115 56 D CB 1.171 41.957 40.800 -0.023 0.000 1.334 56 D HN -0.305 nan 8.370 nan 0.000 0.621 57 K N 0.004 120.391 120.400 -0.021 0.000 2.172 57 K HA 0.708 5.030 4.320 0.003 0.000 0.276 57 K C -0.725 175.863 176.600 -0.020 0.000 1.013 57 K CA -0.426 55.850 56.287 -0.017 0.000 0.913 57 K CB 1.804 34.298 32.500 -0.011 0.000 1.055 57 K HN 0.338 nan 8.250 nan 0.000 0.461 58 A N 3.766 126.574 122.820 -0.020 0.000 2.422 58 A HA 0.628 4.949 4.320 0.003 0.000 0.302 58 A C -2.607 174.968 177.584 -0.015 0.000 1.041 58 A CA -1.763 50.261 52.037 -0.021 0.000 0.708 58 A CB 0.639 19.621 19.000 -0.029 0.000 1.257 58 A HN 0.513 nan 8.150 nan 0.000 0.414 59 P HA 0.317 nan 4.420 nan 0.000 0.266 59 P C -0.870 176.421 177.300 -0.014 0.000 1.193 59 P CA 0.028 63.120 63.100 -0.014 0.000 0.770 59 P CB 0.371 32.061 31.700 -0.016 0.000 0.836 60 L N 3.875 125.091 121.223 -0.012 0.000 2.362 60 L HA 0.595 4.937 4.340 0.003 0.000 0.275 60 L C -1.165 175.696 176.870 -0.015 0.000 0.998 60 L CA -0.308 54.527 54.840 -0.009 0.000 0.820 60 L CB 1.018 43.077 42.059 -0.000 0.000 1.270 60 L HN 0.252 nan 8.230 nan 0.000 0.415 61 I N 3.313 123.872 120.570 -0.018 0.000 2.647 61 I HA 0.384 4.555 4.170 0.003 0.000 0.295 61 I C -0.506 175.589 176.117 -0.037 0.000 1.078 61 I CA -0.742 60.538 61.300 -0.034 0.000 1.048 61 I CB 2.269 40.247 38.000 -0.037 0.000 1.239 61 I HN 0.636 nan 8.210 nan 0.000 0.421 62 E N 5.374 125.528 120.200 -0.077 0.000 2.259 62 E HA 0.405 4.756 4.350 0.003 0.000 0.281 62 E C -1.600 174.925 176.600 -0.125 0.000 1.037 62 E CA -0.534 55.812 56.400 -0.090 0.000 0.854 62 E CB 1.338 30.942 29.700 -0.161 0.000 1.051 62 E HN 0.372 nan 8.360 nan 0.000 0.409 63 L N 5.407 126.656 121.223 0.043 0.000 2.555 63 L HA 0.311 4.653 4.340 0.003 0.000 0.264 63 L C -1.563 175.487 176.870 0.300 0.000 0.972 63 L CA -0.553 54.380 54.840 0.155 0.000 0.876 63 L CB 1.731 43.823 42.059 0.056 0.000 1.216 63 L HN 0.403 nan 8.230 nan 0.000 0.415 64 D N 3.555 124.343 120.400 0.647 0.000 2.313 64 D HA 0.172 4.814 4.640 0.003 0.000 0.239 64 D C 0.769 177.130 176.300 0.102 0.000 1.142 64 D CA -0.011 54.191 54.000 0.337 0.000 0.847 64 D CB 2.012 42.946 40.800 0.223 0.000 1.082 64 D HN 0.383 nan 8.370 nan 0.000 0.480 65 V N 4.130 124.028 119.914 -0.025 0.000 2.871 65 V HA -0.134 3.988 4.120 0.003 0.000 0.256 65 V C 1.986 178.044 176.094 -0.061 0.000 1.082 65 V CA 1.409 63.694 62.300 -0.025 0.000 1.105 65 V CB -0.232 31.555 31.823 -0.060 0.000 0.713 65 V HN 0.621 nan 8.190 nan 0.000 0.473 66 Q N -0.287 119.409 119.800 -0.174 0.000 2.482 66 Q HA 0.021 4.363 4.340 0.003 0.000 0.209 66 Q C 0.613 176.570 176.000 -0.072 0.000 0.961 66 Q CA 0.068 55.716 55.803 -0.259 0.000 0.945 66 Q CB -0.002 28.558 28.738 -0.296 0.000 1.012 66 Q HN 0.444 nan 8.270 nan 0.000 0.515 67 N N 1.119 119.765 118.700 -0.090 0.000 2.546 67 N HA 0.011 4.753 4.740 0.003 0.000 0.238 67 N C 0.100 175.589 175.510 -0.035 0.000 0.984 67 N CA 0.129 53.077 53.050 -0.169 0.000 0.935 67 N CB 1.423 39.539 38.487 -0.619 0.000 1.122 67 N HN -0.047 nan 8.380 nan 0.000 0.510 68 E N 2.367 122.581 120.200 0.023 0.000 2.268 68 E HA -0.099 4.253 4.350 0.003 0.000 0.195 68 E C 0.956 177.596 176.600 0.066 0.000 0.995 68 E CA 1.193 57.635 56.400 0.071 0.000 0.836 68 E CB 0.335 30.081 29.700 0.078 0.000 0.763 68 E HN 0.659 nan 8.360 nan 0.000 0.491 69 E N -1.068 119.163 120.200 0.052 0.000 2.028 69 E HA -0.169 4.183 4.350 0.003 0.000 0.191 69 E C 1.833 178.541 176.600 0.179 0.000 0.988 69 E CA 1.019 57.476 56.400 0.094 0.000 0.799 69 E CB -0.132 29.622 29.700 0.090 0.000 0.755 69 E HN 0.363 nan 8.360 nan 0.000 0.447 70 H N 0.484 119.574 119.070 0.033 0.000 2.321 70 H HA -0.168 4.390 4.556 0.003 0.000 0.295 70 H C 2.123 177.466 175.328 0.025 0.000 1.102 70 H CA 1.240 57.306 56.048 0.030 0.000 1.266 70 H CB -0.485 29.301 29.762 0.040 0.000 1.363 70 H HN 0.125 nan 8.280 nan 0.000 0.492 71 L N -0.522 120.800 121.223 0.165 0.000 2.093 71 L HA -0.080 4.262 4.340 0.003 0.000 0.208 71 L C 2.687 179.594 176.870 0.062 0.000 1.085 71 L CA 0.940 55.837 54.840 0.094 0.000 0.755 71 L CB -0.454 41.657 42.059 0.087 0.000 0.904 71 L HN 0.262 nan 8.230 nan 0.000 0.435 72 A N -0.226 122.635 122.820 0.067 0.000 2.015 72 A HA -0.168 4.154 4.320 0.003 0.000 0.219 72 A C 2.233 179.839 177.584 0.037 0.000 1.163 72 A CA 2.021 54.086 52.037 0.047 0.000 0.646 72 A CB -0.749 18.280 19.000 0.049 0.000 0.806 72 A HN 0.501 nan 8.150 nan 0.000 0.448 73 T N -3.029 111.551 114.554 0.043 0.000 3.086 73 T HA 0.293 4.644 4.350 0.003 0.000 0.250 73 T C 1.579 176.284 174.700 0.009 0.000 1.074 73 T CA 0.171 62.285 62.100 0.024 0.000 0.988 73 T CB -0.094 68.787 68.868 0.022 0.000 0.988 73 T HN 0.240 nan 8.240 nan 0.000 0.530 74 L N 0.938 122.169 121.223 0.013 0.000 1.989 74 L HA -0.041 4.301 4.340 0.003 0.000 0.211 74 L C 3.034 179.897 176.870 -0.013 0.000 1.071 74 L CA 1.958 56.796 54.840 -0.003 0.000 0.749 74 L CB -0.841 41.219 42.059 0.002 0.000 0.890 74 L HN 0.452 nan 8.230 nan 0.000 0.431 75 A N -0.281 122.531 122.820 -0.013 0.000 1.972 75 A HA -0.223 4.099 4.320 0.003 0.000 0.219 75 A C 1.960 179.536 177.584 -0.012 0.000 1.169 75 A CA 1.647 53.673 52.037 -0.018 0.000 0.635 75 A CB -0.415 18.574 19.000 -0.019 0.000 0.810 75 A HN 0.616 nan 8.150 nan 0.000 0.446 76 E N -0.105 120.091 120.200 -0.007 0.000 2.017 76 E HA -0.207 4.145 4.350 0.003 0.000 0.193 76 E C 2.224 178.818 176.600 -0.010 0.000 0.997 76 E CA 1.262 57.659 56.400 -0.005 0.000 0.804 76 E CB -0.309 29.390 29.700 -0.001 0.000 0.757 76 E HN 0.578 nan 8.360 nan 0.000 0.448 77 R N 0.731 121.223 120.500 -0.014 0.000 2.115 77 R HA -0.049 4.292 4.340 0.003 0.000 0.230 77 R C 2.471 178.759 176.300 -0.020 0.000 1.111 77 R CA 0.748 56.836 56.100 -0.020 0.000 0.976 77 R CB -0.198 30.083 30.300 -0.031 0.000 0.870 77 R HN 0.035 nan 8.270 nan 0.000 0.445 78 V N 0.423 120.325 119.914 -0.020 0.000 2.358 78 V HA -0.209 3.913 4.120 0.003 0.000 0.246 78 V C 2.067 178.151 176.094 -0.016 0.000 1.047 78 V CA 2.101 64.388 62.300 -0.020 0.000 1.035 78 V CB -0.423 31.386 31.823 -0.023 0.000 0.658 78 V HN 0.370 nan 8.190 nan 0.000 0.452 79 T N 0.491 115.037 114.554 -0.014 0.000 2.777 79 T HA -0.129 4.223 4.350 0.003 0.000 0.266 79 T C 2.096 176.790 174.700 -0.009 0.000 1.040 79 T CA 1.479 63.572 62.100 -0.011 0.000 1.141 79 T CB -0.451 68.413 68.868 -0.008 0.000 0.868 79 T HN 0.549 nan 8.240 nan 0.000 0.444 80 A N 1.857 124.671 122.820 -0.010 0.000 1.917 80 A HA -0.168 4.154 4.320 0.003 0.000 0.219 80 A C 2.252 179.830 177.584 -0.010 0.000 1.182 80 A CA 1.408 53.440 52.037 -0.009 0.000 0.633 80 A CB -0.327 18.666 19.000 -0.010 0.000 0.819 80 A HN 0.395 nan 8.150 nan 0.000 0.448 81 E N -0.474 119.719 120.200 -0.013 0.000 2.385 81 E HA 0.005 4.356 4.350 0.003 0.000 0.194 81 E C 1.813 178.406 176.600 -0.012 0.000 1.013 81 E CA 1.094 57.486 56.400 -0.013 0.000 0.866 81 E CB -0.121 29.569 29.700 -0.016 0.000 0.832 81 E HN 0.944 nan 8.360 nan 0.000 0.500 82 I N -3.183 117.380 120.570 -0.011 0.000 3.854 82 I HA 0.384 4.556 4.170 0.003 0.000 0.312 82 I C 0.766 176.878 176.117 -0.008 0.000 1.273 82 I CA 0.312 61.606 61.300 -0.010 0.000 1.298 82 I CB 0.591 38.584 38.000 -0.011 0.000 1.071 82 I HN -0.073 nan 8.210 nan 0.000 0.428 83 G N 1.982 110.777 108.800 -0.007 0.000 2.770 83 G HA2 -0.108 3.854 3.960 0.003 0.000 0.686 83 G HA3 -0.108 3.854 3.960 0.003 0.000 0.686 83 G C -0.766 174.132 174.900 -0.005 0.000 1.180 83 G CA -0.843 44.254 45.100 -0.006 0.000 0.767 83 G HN 0.249 nan 8.290 nan 0.000 0.646 84 E N 0.048 120.246 120.200 -0.003 0.000 2.436 84 E HA 0.373 4.725 4.350 0.003 0.000 0.262 84 E C 1.563 178.163 176.600 -0.001 0.000 1.063 84 E CA 1.450 57.849 56.400 -0.002 0.000 0.944 84 E CB 0.685 30.384 29.700 -0.001 0.000 0.950 84 E HN 2.191 nan 8.360 nan 0.000 0.444 85 G N 2.447 111.247 108.800 0.000 0.000 2.189 85 G HA2 -0.257 3.704 3.960 0.003 0.000 0.267 85 G HA3 -0.257 3.704 3.960 0.003 0.000 0.267 85 G C 0.187 175.088 174.900 0.001 0.000 0.975 85 G CA 0.306 45.407 45.100 0.001 0.000 0.644 85 G HN 0.469 nan 8.290 nan 0.000 0.537 86 N N 0.500 119.199 118.700 -0.001 0.000 2.417 86 N HA 0.585 5.327 4.740 0.003 0.000 0.300 86 N C 0.100 175.608 175.510 -0.003 0.000 1.102 86 N CA -0.210 52.839 53.050 -0.002 0.000 0.886 86 N CB 1.422 39.906 38.487 -0.004 0.000 1.203 86 N HN 0.349 nan 8.380 nan 0.000 0.496 87 K N 0.765 121.163 120.400 -0.004 0.000 2.346 87 K HA 0.530 4.851 4.320 0.003 0.000 0.238 87 K C -0.230 176.363 176.600 -0.012 0.000 1.039 87 K CA -0.817 55.466 56.287 -0.007 0.000 0.861 87 K CB 1.685 34.184 32.500 -0.002 0.000 1.278 87 K HN 0.249 nan 8.250 nan 0.000 0.460 88 L N 1.422 122.633 121.223 -0.020 0.000 2.395 88 L HA 0.117 4.458 4.340 0.003 0.000 0.269 88 L C 0.722 177.581 176.870 -0.019 0.000 1.133 88 L CA -0.042 54.785 54.840 -0.022 0.000 0.812 88 L CB 0.564 42.604 42.059 -0.032 0.000 1.125 88 L HN 0.614 nan 8.230 nan 0.000 0.452 89 D N 1.212 121.604 120.400 -0.014 0.000 2.392 89 D HA 0.179 4.821 4.640 0.003 0.000 0.206 89 D C 0.556 176.851 176.300 -0.009 0.000 1.046 89 D CA 0.386 54.380 54.000 -0.010 0.000 0.865 89 D CB 1.321 42.118 40.800 -0.005 0.000 0.969 89 D HN 0.656 nan 8.370 nan 0.000 0.509 90 G N -0.059 108.735 108.800 -0.010 0.000 2.718 90 G HA2 0.507 4.469 3.960 0.003 0.000 0.295 90 G HA3 0.507 4.469 3.960 0.003 0.000 0.295 90 G C -1.622 173.273 174.900 -0.009 0.000 1.421 90 G CA -0.355 44.743 45.100 -0.004 0.000 0.902 90 G HN -0.074 nan 8.290 nan 0.000 0.501 91 V N 0.587 120.500 119.914 -0.001 0.000 2.668 91 V HA 0.511 4.633 4.120 0.003 0.000 0.304 91 V C -0.596 175.522 176.094 0.040 0.000 1.071 91 V CA -0.674 61.625 62.300 -0.001 0.000 0.894 91 V CB 1.860 33.660 31.823 -0.038 0.000 1.008 91 V HN 0.684 nan 8.190 nan 0.000 0.425 92 V N 4.222 124.168 119.914 0.052 0.000 2.384 92 V HA 0.415 4.537 4.120 0.003 0.000 0.287 92 V C -0.205 175.963 176.094 0.124 0.000 1.020 92 V CA -0.607 61.750 62.300 0.095 0.000 0.850 92 V CB 1.487 33.349 31.823 0.065 0.000 0.987 92 V HN 0.887 nan 8.190 nan 0.000 0.436 93 H N 3.888 123.022 119.070 0.107 0.000 2.640 93 H HA 0.384 4.942 4.556 0.003 0.000 0.297 93 H C -0.350 175.039 175.328 0.102 0.000 1.073 93 H CA 0.040 56.164 56.048 0.127 0.000 1.305 93 H CB 1.529 31.466 29.762 0.291 0.000 1.404 93 H HN 0.604 nan 8.280 nan 0.000 0.459 94 S N 7.059 122.716 115.700 -0.072 0.000 2.272 94 S HA 0.371 4.843 4.470 0.003 0.000 0.207 94 S C -0.589 173.951 174.600 -0.100 0.000 1.336 94 S CA -0.539 57.660 58.200 -0.000 0.000 1.259 94 S CB -0.719 62.502 63.200 0.035 0.000 1.130 94 S HN 0.584 nan 8.310 nan 0.000 0.444 95 I N 1.683 122.116 120.570 -0.228 0.000 2.466 95 I HA 0.659 4.831 4.170 0.003 0.000 0.289 95 I C 0.372 176.513 176.117 0.039 0.000 1.026 95 I CA -0.691 60.490 61.300 -0.198 0.000 1.078 95 I CB 2.183 39.925 38.000 -0.430 0.000 1.249 95 I HN 0.451 nan 8.210 nan 0.000 0.429 96 G N 4.960 113.808 108.800 0.078 0.000 2.612 96 G HA2 0.786 4.748 3.960 0.003 0.000 0.298 96 G HA3 0.786 4.748 3.960 0.003 0.000 0.298 96 G C -2.013 173.024 174.900 0.229 0.000 1.336 96 G CA -0.484 44.712 45.100 0.160 0.000 0.953 96 G HN 0.380 nan 8.290 nan 0.000 0.482 97 F N 1.046 121.032 119.950 0.060 0.000 2.669 97 F HA 0.726 5.255 4.527 0.003 0.000 0.315 97 F C -1.565 174.283 175.800 0.080 0.000 1.109 97 F CA -1.066 56.966 58.000 0.054 0.000 1.028 97 F CB 2.413 41.421 39.000 0.014 0.000 1.287 97 F HN 0.605 nan 8.300 nan 0.000 0.452 98 M N 8.269 127.385 119.600 -0.807 0.000 2.271 98 M HA 0.593 5.075 4.480 0.003 0.000 0.285 98 M C -2.853 172.841 176.300 -1.011 0.000 1.059 98 M CA -2.246 52.637 55.300 -0.695 0.000 0.940 98 M CB 2.029 34.520 32.600 -0.183 0.000 1.636 98 M HN 0.253 nan 8.290 nan 0.000 0.460 99 P HA 0.100 nan 4.420 nan 0.000 0.268 99 P C -0.027 177.142 177.300 -0.219 0.000 1.208 99 P CA 0.079 62.931 63.100 -0.414 0.000 0.777 99 P CB 0.477 32.111 31.700 -0.110 0.000 0.875 100 Q N 0.326 120.060 119.800 -0.110 0.000 2.197 100 Q HA -0.214 4.128 4.340 0.003 0.000 0.207 100 Q C 1.929 177.914 176.000 -0.026 0.000 0.984 100 Q CA 2.013 57.781 55.803 -0.058 0.000 0.869 100 Q CB -0.522 28.207 28.738 -0.016 0.000 0.906 100 Q HN 0.565 nan 8.270 nan 0.000 0.426 101 T N -0.797 113.745 114.554 -0.021 0.000 2.822 101 T HA -0.138 4.214 4.350 0.003 0.000 0.270 101 T C 1.447 176.164 174.700 0.028 0.000 1.064 101 T CA 1.442 63.541 62.100 -0.001 0.000 1.131 101 T CB -0.241 68.612 68.868 -0.026 0.000 0.858 101 T HN 0.486 nan 8.240 nan 0.000 0.483 102 G N -0.093 108.715 108.800 0.014 0.000 3.042 102 G HA2 0.375 4.337 3.960 0.003 0.000 0.212 102 G HA3 0.375 4.337 3.960 0.003 0.000 0.212 102 G C 0.340 175.364 174.900 0.208 0.000 1.166 102 G CA -0.277 44.916 45.100 0.155 0.000 0.767 102 G HN 0.438 nan 8.290 nan 0.000 0.546 103 M N -1.357 118.285 119.600 0.070 0.000 2.658 103 M HA 0.359 4.840 4.480 0.003 0.000 0.295 103 M C 1.556 177.820 176.300 -0.060 0.000 1.248 103 M CA -0.534 54.754 55.300 -0.019 0.000 0.843 103 M CB 1.882 34.425 32.600 -0.096 0.000 1.749 103 M HN 0.057 nan 8.290 nan 0.000 0.464 104 G N 0.501 109.181 108.800 -0.200 0.000 3.408 104 G HA2 -0.332 3.630 3.960 0.003 0.000 0.225 104 G HA3 -0.332 3.630 3.960 0.003 0.000 0.225 104 G C 1.189 176.125 174.900 0.061 0.000 1.053 104 G CA 2.209 47.179 45.100 -0.215 0.000 0.686 104 G HN 0.876 nan 8.290 nan 0.000 0.692 105 T N 0.248 114.831 114.554 0.048 0.000 2.700 105 T HA -0.072 4.280 4.350 0.003 0.000 0.226 105 T C 1.281 176.062 174.700 0.136 0.000 1.209 105 T CA 0.784 62.945 62.100 0.102 0.000 1.755 105 T CB -0.460 68.442 68.868 0.056 0.000 1.080 105 T HN 0.164 nan 8.240 nan 0.000 0.380 106 N N 2.071 120.834 118.700 0.106 0.000 2.283 106 N HA -0.006 4.736 4.740 0.003 0.000 0.236 106 N C 0.064 175.665 175.510 0.151 0.000 1.252 106 N CA 0.195 53.314 53.050 0.115 0.000 0.856 106 N CB 0.060 38.607 38.487 0.100 0.000 1.099 106 N HN 0.557 nan 8.380 nan 0.000 0.444 107 Q N 1.234 121.120 119.800 0.144 0.000 2.386 107 Q HA -0.112 4.230 4.340 0.003 0.000 0.282 107 Q C 1.091 177.226 176.000 0.227 0.000 1.050 107 Q CA 0.106 56.005 55.803 0.160 0.000 0.918 107 Q CB 0.209 29.032 28.738 0.141 0.000 1.266 107 Q HN 0.572 nan 8.270 nan 0.000 0.423 108 F N 2.465 122.444 119.950 0.050 0.000 2.087 108 F HA -0.298 4.231 4.527 0.003 0.000 0.299 108 F C 1.431 177.481 175.800 0.417 0.000 1.100 108 F CA 1.704 59.770 58.000 0.110 0.000 1.226 108 F CB -0.082 38.792 39.000 -0.210 0.000 0.983 108 F HN 0.515 nan 8.300 nan 0.000 0.479 109 F N 0.646 120.763 119.950 0.278 0.000 2.365 109 F HA -0.113 4.416 4.527 0.004 0.000 0.300 109 F C 2.030 177.889 175.800 0.099 0.000 1.090 109 F CA 1.080 59.189 58.000 0.181 0.000 1.408 109 F CB -1.148 37.968 39.000 0.192 0.000 1.060 109 F HN 0.024 nan 8.300 nan 0.000 0.534 110 D N -0.064 120.499 120.400 0.272 0.000 2.340 110 D HA 0.131 4.773 4.640 0.003 0.000 0.220 110 D C 0.842 177.180 176.300 0.064 0.000 1.039 110 D CA 0.229 54.318 54.000 0.148 0.000 0.866 110 D CB -0.224 40.653 40.800 0.128 0.000 0.913 110 D HN 0.052 nan 8.370 nan 0.000 0.523 111 A N 1.971 124.807 122.820 0.027 0.000 2.354 111 A HA 0.442 4.764 4.320 0.003 0.000 0.281 111 A C -2.218 175.240 177.584 -0.211 0.000 1.174 111 A CA -1.051 50.906 52.037 -0.134 0.000 0.828 111 A CB 0.239 19.060 19.000 -0.299 0.000 1.099 111 A HN -0.088 nan 8.150 nan 0.000 0.516 112 P HA 0.102 nan 4.420 nan 0.000 0.274 112 P C 0.306 177.498 177.300 -0.180 0.000 1.231 112 P CA -0.215 62.815 63.100 -0.117 0.000 0.790 112 P CB 0.379 32.037 31.700 -0.071 0.000 0.951 113 Y N 2.555 122.718 120.300 -0.229 0.000 2.274 113 Y HA -0.238 4.314 4.550 0.003 0.000 0.290 113 Y C 1.960 177.750 175.900 -0.184 0.000 1.145 113 Y CA 1.746 59.692 58.100 -0.257 0.000 1.203 113 Y CB -0.326 38.023 38.460 -0.186 0.000 0.984 113 Y HN 0.350 nan 8.280 nan 0.000 0.533 114 E N -0.323 119.742 120.200 -0.225 0.000 2.130 114 E HA -0.237 4.115 4.350 0.003 0.000 0.196 114 E C 1.510 177.961 176.600 -0.249 0.000 0.998 114 E CA 1.610 57.871 56.400 -0.231 0.000 0.806 114 E CB -0.653 28.995 29.700 -0.086 0.000 0.738 114 E HN 0.513 nan 8.360 nan 0.000 0.459 115 D N 1.061 121.327 120.400 -0.222 0.000 2.084 115 D HA -0.068 4.574 4.640 0.003 0.000 0.196 115 D C 2.313 178.463 176.300 -0.250 0.000 0.985 115 D CA 1.059 54.956 54.000 -0.172 0.000 0.826 115 D CB -0.270 40.438 40.800 -0.154 0.000 0.978 115 D HN 0.054 nan 8.370 nan 0.000 0.456 116 V N 0.878 120.534 119.914 -0.429 0.000 2.255 116 V HA -0.250 3.872 4.120 0.003 0.000 0.247 116 V C 2.611 178.462 176.094 -0.405 0.000 1.051 116 V CA 2.025 64.047 62.300 -0.463 0.000 1.018 116 V CB -0.718 30.655 31.823 -0.750 0.000 0.641 116 V HN 0.197 nan 8.190 nan 0.000 0.445 117 S N -0.771 114.480 115.700 -0.748 0.000 2.383 117 S HA -0.301 4.170 4.470 0.003 0.000 0.229 117 S C 2.127 176.616 174.600 -0.185 0.000 1.030 117 S CA 2.281 60.120 58.200 -0.603 0.000 1.002 117 S CB -0.305 62.373 63.200 -0.870 0.000 0.829 117 S HN 0.634 nan 8.310 nan 0.000 0.467 118 K N 0.044 120.380 120.400 -0.107 0.000 2.057 118 K HA -0.022 4.300 4.320 0.003 0.000 0.206 118 K C 2.218 178.933 176.600 0.191 0.000 1.050 118 K CA 1.305 57.646 56.287 0.090 0.000 0.935 118 K CB -0.887 31.692 32.500 0.131 0.000 0.715 118 K HN 0.424 nan 8.250 nan 0.000 0.439 119 G N 1.526 110.404 108.800 0.129 0.000 2.440 119 G HA2 -0.239 3.723 3.960 0.003 0.000 0.218 119 G HA3 -0.239 3.723 3.960 0.003 0.000 0.218 119 G C 1.507 176.505 174.900 0.162 0.000 1.154 119 G CA 1.045 46.231 45.100 0.145 0.000 0.767 119 G HN 0.284 nan 8.290 nan 0.000 0.552 120 I N -0.276 120.364 120.570 0.117 0.000 2.315 120 I HA -0.161 4.011 4.170 0.003 0.000 0.248 120 I C 2.556 178.808 176.117 0.224 0.000 1.117 120 I CA 1.021 62.411 61.300 0.150 0.000 1.404 120 I CB -0.351 37.720 38.000 0.118 0.000 1.071 120 I HN 0.147 nan 8.210 nan 0.000 0.419 121 H N 1.623 120.742 119.070 0.082 0.000 2.265 121 H HA -0.190 4.368 4.556 0.003 0.000 0.295 121 H C 2.187 177.628 175.328 0.188 0.000 1.084 121 H CA 2.112 58.223 56.048 0.106 0.000 1.261 121 H CB -0.295 29.481 29.762 0.023 0.000 1.360 121 H HN 0.259 nan 8.280 nan 0.000 0.487 122 I N -0.596 120.133 120.570 0.264 0.000 2.286 122 I HA -0.178 3.994 4.170 0.003 0.000 0.245 122 I C 2.469 178.728 176.117 0.237 0.000 1.104 122 I CA 1.178 62.573 61.300 0.159 0.000 1.397 122 I CB -0.130 37.931 38.000 0.100 0.000 1.072 122 I HN 0.119 nan 8.210 nan 0.000 0.417 123 S N -0.871 114.973 115.700 0.241 0.000 2.425 123 S HA -0.102 4.370 4.470 0.003 0.000 0.225 123 S C 1.884 176.598 174.600 0.190 0.000 1.024 123 S CA 1.639 59.971 58.200 0.220 0.000 0.951 123 S CB 0.014 63.311 63.200 0.162 0.000 0.796 123 S HN 0.609 nan 8.310 nan 0.000 0.498 124 T N -1.138 113.531 114.554 0.193 0.000 3.174 124 T HA 0.116 4.468 4.350 0.003 0.000 0.252 124 T C 1.500 176.312 174.700 0.186 0.000 0.984 124 T CA -0.106 62.073 62.100 0.133 0.000 1.113 124 T CB -0.903 68.026 68.868 0.103 0.000 1.088 124 T HN 0.245 nan 8.240 nan 0.000 0.442 125 Y N 2.822 123.201 120.300 0.131 0.000 2.207 125 Y HA -0.103 4.449 4.550 0.003 0.000 0.287 125 Y C 2.694 178.687 175.900 0.155 0.000 1.156 125 Y CA 2.445 60.617 58.100 0.120 0.000 1.182 125 Y CB -0.251 38.261 38.460 0.086 0.000 0.979 125 Y HN 0.459 nan 8.280 nan 0.000 0.521 126 S N -1.112 114.761 115.700 0.288 0.000 2.442 126 S HA -0.274 4.198 4.470 0.003 0.000 0.236 126 S C 1.866 176.541 174.600 0.124 0.000 1.007 126 S CA 1.025 59.361 58.200 0.225 0.000 0.965 126 S CB -1.224 62.170 63.200 0.323 0.000 0.773 126 S HN 0.655 nan 8.310 nan 0.000 0.504 127 Y N 2.546 122.773 120.300 -0.122 0.000 2.181 127 Y HA -0.000 4.552 4.550 0.003 0.000 0.288 127 Y C 2.624 178.419 175.900 -0.175 0.000 1.146 127 Y CA 0.980 58.894 58.100 -0.310 0.000 1.164 127 Y CB -0.908 37.273 38.460 -0.465 0.000 0.982 127 Y HN 0.359 nan 8.280 nan 0.000 0.515 128 A N -1.176 121.530 122.820 -0.190 0.000 1.929 128 A HA -0.118 4.204 4.320 0.003 0.000 0.216 128 A C 2.397 179.798 177.584 -0.306 0.000 1.176 128 A CA 1.695 53.570 52.037 -0.269 0.000 0.628 128 A CB -1.017 17.814 19.000 -0.283 0.000 0.816 128 A HN 0.460 nan 8.150 nan 0.000 0.444 129 S N 0.056 115.553 115.700 -0.337 0.000 2.353 129 S HA -0.136 4.336 4.470 0.003 0.000 0.222 129 S C 1.865 176.394 174.600 -0.119 0.000 1.035 129 S CA 1.459 59.542 58.200 -0.195 0.000 1.025 129 S CB -0.536 62.625 63.200 -0.065 0.000 0.902 129 S HN 0.498 nan 8.310 nan 0.000 0.440 130 L N 0.973 122.135 121.223 -0.101 0.000 2.043 130 L HA -0.229 4.113 4.340 0.003 0.000 0.212 130 L C 2.738 179.503 176.870 -0.175 0.000 1.075 130 L CA 1.388 56.170 54.840 -0.098 0.000 0.752 130 L CB -0.625 41.413 42.059 -0.035 0.000 0.891 130 L HN 0.370 nan 8.230 nan 0.000 0.432 131 A N -0.340 122.315 122.820 -0.275 0.000 1.898 131 A HA -0.254 4.068 4.320 0.003 0.000 0.216 131 A C 2.363 179.823 177.584 -0.207 0.000 1.181 131 A CA 1.860 53.729 52.037 -0.280 0.000 0.620 131 A CB -0.431 18.369 19.000 -0.334 0.000 0.819 131 A HN 0.358 nan 8.150 nan 0.000 0.442 132 K N -0.209 120.092 120.400 -0.165 0.000 2.057 132 K HA -0.113 4.209 4.320 0.003 0.000 0.207 132 K C 2.093 178.635 176.600 -0.098 0.000 1.049 132 K CA 1.341 57.560 56.287 -0.113 0.000 0.931 132 K CB -0.319 32.130 32.500 -0.085 0.000 0.714 132 K HN 0.358 nan 8.250 nan 0.000 0.440 133 A N 0.802 123.569 122.820 -0.088 0.000 1.929 133 A HA -0.026 4.296 4.320 0.003 0.000 0.216 133 A C 1.976 179.511 177.584 -0.082 0.000 1.176 133 A CA 1.084 53.085 52.037 -0.060 0.000 0.628 133 A CB -0.241 18.738 19.000 -0.035 0.000 0.816 133 A HN 0.325 nan 8.150 nan 0.000 0.444 134 L N -1.129 120.023 121.223 -0.119 0.000 2.463 134 L HA 0.106 4.448 4.340 0.003 0.000 0.219 134 L C 1.965 178.720 176.870 -0.192 0.000 1.088 134 L CA -0.225 54.538 54.840 -0.127 0.000 0.849 134 L CB -0.178 41.814 42.059 -0.111 0.000 1.012 134 L HN 0.182 nan 8.230 nan 0.000 0.468 135 L N 0.485 121.532 121.223 -0.294 0.000 2.129 135 L HA -0.197 4.145 4.340 0.003 0.000 0.212 135 L C 2.242 178.771 176.870 -0.569 0.000 1.087 135 L CA 1.945 56.455 54.840 -0.549 0.000 0.757 135 L CB -0.779 40.789 42.059 -0.818 0.000 0.896 135 L HN 0.241 nan 8.230 nan 0.000 0.434 136 L N -0.977 120.072 121.223 -0.290 0.000 2.376 136 L HA -0.066 4.276 4.340 0.003 0.000 0.219 136 L C 1.593 178.450 176.870 -0.021 0.000 1.133 136 L CA 0.899 55.697 54.840 -0.069 0.000 0.816 136 L CB -0.492 41.572 42.059 0.008 0.000 0.933 136 L HN 0.294 nan 8.230 nan 0.000 0.449 137 I N -4.403 116.128 120.570 -0.064 0.000 3.531 137 I HA 0.357 4.529 4.170 0.003 0.000 0.341 137 I C -0.057 176.034 176.117 -0.044 0.000 1.550 137 I CA -0.053 61.228 61.300 -0.033 0.000 1.087 137 I CB 0.016 37.999 38.000 -0.028 0.000 1.408 137 I HN -0.079 nan 8.210 nan 0.000 0.484 138 M N 1.294 120.857 119.600 -0.063 0.000 2.436 138 M HA 0.445 4.927 4.480 0.003 0.000 0.331 138 M C -0.434 175.866 176.300 0.000 0.000 1.135 138 M CA -0.502 54.767 55.300 -0.052 0.000 0.987 138 M CB 1.648 34.185 32.600 -0.106 0.000 1.687 138 M HN 0.148 nan 8.290 nan 0.000 0.445 139 N N 0.857 119.559 118.700 0.003 0.000 2.513 139 N HA 0.247 4.989 4.740 0.003 0.000 0.274 139 N C -0.707 174.821 175.510 0.029 0.000 1.189 139 N CA -0.063 52.999 53.050 0.020 0.000 0.975 139 N CB 1.008 39.499 38.487 0.006 0.000 1.157 139 N HN 0.574 nan 8.380 nan 0.000 0.465 140 S N -0.047 115.676 115.700 0.038 0.000 2.558 140 S HA 0.287 4.759 4.470 0.003 0.000 0.288 140 S C 1.451 176.056 174.600 0.009 0.000 1.318 140 S CA 0.236 58.456 58.200 0.033 0.000 1.056 140 S CB 0.443 63.658 63.200 0.024 0.000 0.853 140 S HN 0.827 nan 8.310 nan 0.000 0.505 141 G N 1.539 110.342 108.800 0.005 0.000 2.184 141 G HA2 -0.187 3.774 3.960 0.003 0.000 0.264 141 G HA3 -0.187 3.774 3.960 0.003 0.000 0.264 141 G C 0.467 175.361 174.900 -0.010 0.000 0.975 141 G CA 0.013 45.105 45.100 -0.014 0.000 0.642 141 G HN 1.176 nan 8.290 nan 0.000 0.536 142 G N -0.673 108.127 108.800 0.000 0.000 2.653 142 G HA2 0.564 4.526 3.960 0.003 0.000 0.265 142 G HA3 0.564 4.526 3.960 0.003 0.000 0.265 142 G C 0.110 175.010 174.900 0.000 0.000 1.237 142 G CA 0.929 46.027 45.100 -0.003 0.000 0.946 142 G HN 1.486 nan 8.290 nan 0.000 0.522 143 S N -1.186 114.514 115.700 0.000 0.000 2.614 143 S HA 0.531 5.003 4.470 0.003 0.000 0.275 143 S C -0.871 173.738 174.600 0.014 0.000 1.161 143 S CA -0.752 57.456 58.200 0.013 0.000 0.969 143 S CB 0.772 63.986 63.200 0.023 0.000 1.059 143 S HN 0.461 nan 8.310 nan 0.000 0.482 144 I N 4.395 124.980 120.570 0.025 0.000 2.377 144 I HA 0.631 4.803 4.170 0.003 0.000 0.293 144 I C -0.250 175.945 176.117 0.130 0.000 0.987 144 I CA -0.918 60.407 61.300 0.041 0.000 1.185 144 I CB 1.848 39.825 38.000 -0.038 0.000 1.341 144 I HN 0.472 nan 8.210 nan 0.000 0.455 145 V N 4.902 124.912 119.914 0.160 0.000 2.735 145 V HA 0.963 5.085 4.120 0.003 0.000 0.310 145 V C -0.362 175.891 176.094 0.265 0.000 1.061 145 V CA -0.068 62.339 62.300 0.178 0.000 0.913 145 V CB 1.732 33.611 31.823 0.094 0.000 1.005 145 V HN 0.793 nan 8.190 nan 0.000 0.428 146 G N 5.478 114.376 108.800 0.164 0.000 2.498 146 G HA2 0.644 4.606 3.960 0.003 0.000 0.312 146 G HA3 0.644 4.606 3.960 0.003 0.000 0.312 146 G C -0.877 174.028 174.900 0.008 0.000 1.230 146 G CA -1.088 44.077 45.100 0.108 0.000 0.968 146 G HN 0.657 nan 8.290 nan 0.000 0.481 147 M N 1.353 120.999 119.600 0.078 0.000 2.233 147 M HA 0.440 4.922 4.480 0.003 0.000 0.355 147 M C -0.845 175.446 176.300 -0.016 0.000 1.191 147 M CA -0.739 54.587 55.300 0.043 0.000 1.101 147 M CB 1.197 33.856 32.600 0.099 0.000 1.592 147 M HN 0.633 nan 8.290 nan 0.000 0.461 148 D N 2.262 122.633 120.400 -0.048 0.000 2.559 148 D HA 0.748 5.390 4.640 0.003 0.000 0.250 148 D C -1.742 174.555 176.300 -0.005 0.000 1.135 148 D CA -0.274 53.653 54.000 -0.122 0.000 0.955 148 D CB 1.801 42.479 40.800 -0.203 0.000 1.442 148 D HN 0.349 nan 8.370 nan 0.000 0.471 149 F N -0.252 119.656 119.950 -0.070 0.000 2.599 149 F HA 0.505 5.034 4.527 0.003 0.000 0.311 149 F C -0.586 175.198 175.800 -0.027 0.000 1.076 149 F CA -1.278 56.680 58.000 -0.070 0.000 0.937 149 F CB 0.918 39.847 39.000 -0.119 0.000 1.282 149 F HN 0.060 nan 8.300 nan 0.000 0.460 150 D N 3.619 124.214 120.400 0.325 0.000 2.363 150 D HA 0.242 4.884 4.640 0.003 0.000 0.263 150 D C -1.946 174.493 176.300 0.230 0.000 1.258 150 D CA -1.849 52.306 54.000 0.258 0.000 0.907 150 D CB 0.972 41.974 40.800 0.337 0.000 1.107 150 D HN 0.432 nan 8.370 nan 0.000 0.495 151 P HA 0.086 nan 4.420 nan 0.000 0.278 151 P C 0.872 178.198 177.300 0.043 0.000 1.502 151 P CA -0.015 63.122 63.100 0.061 0.000 1.114 151 P CB 0.190 31.849 31.700 -0.067 0.000 1.541 152 T N -2.395 112.190 114.554 0.051 0.000 2.881 152 T HA -0.008 4.344 4.350 0.003 0.000 0.270 152 T C 0.947 175.651 174.700 0.006 0.000 1.068 152 T CA 0.738 62.853 62.100 0.025 0.000 1.131 152 T CB -0.267 68.614 68.868 0.022 0.000 0.871 152 T HN 0.113 nan 8.240 nan 0.000 0.479 153 R N 0.364 120.871 120.500 0.011 0.000 2.740 153 R HA 0.765 5.107 4.340 0.003 0.000 0.282 153 R C -0.376 175.921 176.300 -0.004 0.000 0.969 153 R CA -0.736 55.358 56.100 -0.010 0.000 0.918 153 R CB 1.840 32.127 30.300 -0.021 0.000 1.175 153 R HN 0.276 nan 8.270 nan 0.000 0.464 154 A N 3.284 126.082 122.820 -0.037 0.000 2.280 154 A HA 0.733 5.055 4.320 0.003 0.000 0.268 154 A C -0.002 177.569 177.584 -0.022 0.000 1.111 154 A CA -0.284 51.722 52.037 -0.053 0.000 0.814 154 A CB 0.632 19.550 19.000 -0.137 0.000 1.093 154 A HN 0.783 nan 8.150 nan 0.000 0.498 155 M N -1.444 118.151 119.600 -0.007 0.000 2.694 155 M HA 0.491 4.973 4.480 0.003 0.000 0.276 155 M C -3.220 173.123 176.300 0.072 0.000 1.167 155 M CA -1.400 53.925 55.300 0.042 0.000 0.849 155 M CB 0.218 32.859 32.600 0.069 0.000 1.705 155 M HN 0.322 nan 8.290 nan 0.000 0.504 156 P HA 0.424 nan 4.420 nan 0.000 0.267 156 P C 0.550 177.885 177.300 0.058 0.000 1.200 156 P CA 1.637 64.820 63.100 0.139 0.000 0.772 156 P CB 0.564 32.408 31.700 0.240 0.000 0.855 157 A N 1.347 124.144 122.820 -0.038 0.000 2.070 157 A HA -0.354 3.967 4.320 0.003 0.000 0.231 157 A C 1.682 179.097 177.584 -0.282 0.000 0.501 157 A CA 1.980 53.823 52.037 -0.324 0.000 1.119 157 A CB -2.904 15.588 19.000 -0.846 0.000 1.430 157 A HN 0.563 nan 8.150 nan 0.000 0.706 158 Y N 0.268 120.533 120.300 -0.059 0.000 2.421 158 Y HA -0.071 4.481 4.550 0.003 0.000 0.292 158 Y C 1.808 177.781 175.900 0.121 0.000 1.136 158 Y CA 1.083 59.196 58.100 0.022 0.000 1.255 158 Y CB -0.232 38.229 38.460 0.002 0.000 0.991 158 Y HN 0.683 nan 8.280 nan 0.000 0.552 159 N N -1.394 117.422 118.700 0.193 0.000 1.211 159 N HA -0.349 4.393 4.740 0.003 0.000 0.135 159 N C 0.705 176.333 175.510 0.197 0.000 0.603 159 N CA 2.111 55.277 53.050 0.193 0.000 0.964 159 N CB -1.538 37.126 38.487 0.295 0.000 1.307 159 N HN 0.460 nan 8.380 nan 0.000 0.501 160 W N 0.227 121.709 121.300 0.303 0.000 2.595 160 W HA 0.166 4.829 4.660 0.004 0.000 0.257 160 W C 2.518 179.135 176.519 0.164 0.000 1.267 160 W CA 0.573 58.045 57.345 0.212 0.000 1.300 160 W CB -0.295 29.196 29.460 0.052 0.000 1.120 160 W HN 0.393 nan 8.180 nan 0.000 0.618 161 M N 0.211 120.025 119.600 0.357 0.000 2.175 161 M HA -0.134 4.348 4.480 0.003 0.000 0.264 161 M C 1.931 178.395 176.300 0.273 0.000 1.063 161 M CA 1.963 57.450 55.300 0.312 0.000 1.119 161 M CB -0.885 31.940 32.600 0.376 0.000 1.377 161 M HN -0.201 nan 8.290 nan 0.000 0.415 162 T N -0.179 114.583 114.554 0.346 0.000 2.674 162 T HA -0.133 4.219 4.350 0.003 0.000 0.265 162 T C 1.834 176.570 174.700 0.061 0.000 1.039 162 T CA 1.887 64.113 62.100 0.210 0.000 1.150 162 T CB -0.737 68.293 68.868 0.269 0.000 0.864 162 T HN 0.257 nan 8.240 nan 0.000 0.427 163 V N 2.054 122.039 119.914 0.118 0.000 2.317 163 V HA -0.258 3.864 4.120 0.003 0.000 0.251 163 V C 2.919 179.093 176.094 0.135 0.000 1.065 163 V CA 1.857 64.241 62.300 0.139 0.000 1.049 163 V CB -1.356 30.616 31.823 0.247 0.000 0.651 163 V HN 0.574 nan 8.190 nan 0.000 0.450 164 A N -0.516 122.392 122.820 0.146 0.000 1.933 164 A HA -0.171 4.151 4.320 0.003 0.000 0.218 164 A C 2.268 179.839 177.584 -0.022 0.000 1.175 164 A CA 1.510 53.605 52.037 0.096 0.000 0.628 164 A CB -0.372 18.701 19.000 0.122 0.000 0.814 164 A HN 0.427 nan 8.150 nan 0.000 0.444 165 K N 0.466 120.770 120.400 -0.160 0.000 2.097 165 K HA -0.040 4.282 4.320 0.003 0.000 0.206 165 K C 2.233 178.728 176.600 -0.175 0.000 1.049 165 K CA 1.422 57.529 56.287 -0.301 0.000 0.933 165 K CB -0.749 31.315 32.500 -0.727 0.000 0.717 165 K HN 0.461 nan 8.250 nan 0.000 0.442 166 S N 1.334 116.977 115.700 -0.095 0.000 2.359 166 S HA -0.155 4.317 4.470 0.003 0.000 0.224 166 S C 2.148 176.749 174.600 0.001 0.000 1.035 166 S CA 1.366 59.548 58.200 -0.031 0.000 1.018 166 S CB -0.274 62.932 63.200 0.011 0.000 0.876 166 S HN 0.461 nan 8.310 nan 0.000 0.448 167 A N 1.456 124.293 122.820 0.030 0.000 1.933 167 A HA 0.006 4.328 4.320 0.003 0.000 0.218 167 A C 2.093 179.693 177.584 0.027 0.000 1.175 167 A CA 1.069 53.141 52.037 0.058 0.000 0.628 167 A CB -0.729 18.329 19.000 0.097 0.000 0.814 167 A HN 0.461 nan 8.150 nan 0.000 0.444 168 L N -0.344 120.860 121.223 -0.031 0.000 2.017 168 L HA -0.217 4.125 4.340 0.003 0.000 0.208 168 L C 2.453 179.238 176.870 -0.142 0.000 1.073 168 L CA 2.213 56.990 54.840 -0.104 0.000 0.745 168 L CB -0.526 41.426 42.059 -0.180 0.000 0.894 168 L HN 0.536 nan 8.230 nan 0.000 0.432 169 E N -0.968 119.159 120.200 -0.121 0.000 2.153 169 E HA -0.227 4.125 4.350 0.003 0.000 0.194 169 E C 2.224 178.805 176.600 -0.031 0.000 0.988 169 E CA 1.365 57.702 56.400 -0.105 0.000 0.811 169 E CB -0.022 29.630 29.700 -0.081 0.000 0.746 169 E HN 0.384 nan 8.360 nan 0.000 0.466 170 S N 0.053 115.771 115.700 0.030 0.000 2.357 170 S HA -0.108 4.364 4.470 0.003 0.000 0.221 170 S C 2.132 176.870 174.600 0.230 0.000 1.031 170 S CA 0.680 58.957 58.200 0.128 0.000 0.982 170 S CB -0.060 63.234 63.200 0.157 0.000 0.853 170 S HN 0.060 nan 8.310 nan 0.000 0.458 171 V N 2.746 122.758 119.914 0.163 0.000 2.332 171 V HA -0.204 3.918 4.120 0.003 0.000 0.248 171 V C 2.402 178.623 176.094 0.211 0.000 1.055 171 V CA 2.239 64.653 62.300 0.191 0.000 1.038 171 V CB -1.152 30.741 31.823 0.116 0.000 0.651 171 V HN 0.608 nan 8.190 nan 0.000 0.450 172 N N 0.482 119.224 118.700 0.071 0.000 2.094 172 N HA -0.230 4.512 4.740 0.003 0.000 0.191 172 N C 1.927 177.488 175.510 0.085 0.000 1.023 172 N CA 1.868 54.950 53.050 0.054 0.000 0.857 172 N CB -0.226 38.157 38.487 -0.173 0.000 1.013 172 N HN 0.438 nan 8.380 nan 0.000 0.426 173 R N -1.421 119.095 120.500 0.027 0.000 2.115 173 R HA -0.032 4.310 4.340 0.003 0.000 0.230 173 R C 1.881 178.101 176.300 -0.133 0.000 1.111 173 R CA 1.218 57.270 56.100 -0.080 0.000 0.976 173 R CB -0.343 29.848 30.300 -0.181 0.000 0.870 173 R HN 0.306 nan 8.270 nan 0.000 0.445 174 F N -0.145 119.825 119.950 0.034 0.000 2.163 174 F HA -0.141 4.388 4.527 0.003 0.000 0.297 174 F C 2.353 178.175 175.800 0.036 0.000 1.094 174 F CA 0.794 58.814 58.000 0.034 0.000 1.290 174 F CB -0.314 38.704 39.000 0.031 0.000 1.017 174 F HN -0.241 nan 8.300 nan 0.000 0.483 175 V N 0.149 120.205 119.914 0.236 0.000 2.332 175 V HA -0.363 3.759 4.120 0.003 0.000 0.248 175 V C 2.570 178.722 176.094 0.097 0.000 1.055 175 V CA 1.880 64.262 62.300 0.136 0.000 1.038 175 V CB -1.326 30.582 31.823 0.141 0.000 0.651 175 V HN 0.378 nan 8.190 nan 0.000 0.450 176 A N -0.036 122.838 122.820 0.090 0.000 1.978 176 A HA -0.234 4.088 4.320 0.003 0.000 0.220 176 A C 2.346 179.958 177.584 0.046 0.000 1.170 176 A CA 1.824 53.894 52.037 0.055 0.000 0.636 176 A CB -0.454 18.563 19.000 0.028 0.000 0.810 176 A HN 0.581 nan 8.150 nan 0.000 0.448 177 R N -0.468 120.059 120.500 0.045 0.000 2.075 177 R HA -0.080 4.261 4.340 0.003 0.000 0.232 177 R C 1.954 178.303 176.300 0.082 0.000 1.126 177 R CA 1.290 57.419 56.100 0.048 0.000 0.963 177 R CB -0.273 30.057 30.300 0.050 0.000 0.858 177 R HN 0.449 nan 8.270 nan 0.000 0.435 178 E N 1.026 121.290 120.200 0.108 0.000 2.047 178 E HA -0.106 4.246 4.350 0.003 0.000 0.191 178 E C 2.088 178.808 176.600 0.199 0.000 0.987 178 E CA 1.384 57.867 56.400 0.139 0.000 0.799 178 E CB -0.365 29.405 29.700 0.117 0.000 0.752 178 E HN 0.331 nan 8.360 nan 0.000 0.449 179 A N 1.271 124.169 122.820 0.130 0.000 1.933 179 A HA -0.086 4.236 4.320 0.003 0.000 0.218 179 A C 2.487 180.178 177.584 0.179 0.000 1.175 179 A CA 1.869 53.981 52.037 0.125 0.000 0.628 179 A CB -1.137 17.884 19.000 0.035 0.000 0.814 179 A HN 0.334 nan 8.150 nan 0.000 0.444 180 G N -0.158 108.711 108.800 0.115 0.000 2.462 180 G HA2 -0.244 3.718 3.960 0.003 0.000 0.220 180 G HA3 -0.244 3.718 3.960 0.003 0.000 0.220 180 G C 1.556 176.499 174.900 0.070 0.000 1.121 180 G CA 1.147 46.294 45.100 0.078 0.000 0.758 180 G HN 0.627 nan 8.290 nan 0.000 0.559 181 K N -0.732 119.717 120.400 0.081 0.000 2.283 181 K HA -0.009 4.313 4.320 0.003 0.000 0.202 181 K C 1.284 177.787 176.600 -0.161 0.000 1.048 181 K CA 0.725 56.976 56.287 -0.062 0.000 0.948 181 K CB -0.108 32.305 32.500 -0.145 0.000 0.742 181 K HN 0.489 nan 8.250 nan 0.000 0.458 182 Y N -0.127 120.168 120.300 -0.008 0.000 2.468 182 Y HA 0.224 4.776 4.550 0.003 0.000 0.268 182 Y C 1.163 177.056 175.900 -0.012 0.000 1.177 182 Y CA -0.107 57.987 58.100 -0.011 0.000 1.265 182 Y CB 0.551 39.004 38.460 -0.013 0.000 1.103 182 Y HN 0.132 nan 8.280 nan 0.000 0.522 183 G N 0.858 109.724 108.800 0.109 0.000 2.221 183 G HA2 -0.242 3.720 3.960 0.003 0.000 0.265 183 G HA3 -0.242 3.720 3.960 0.003 0.000 0.265 183 G C -0.438 174.500 174.900 0.064 0.000 1.041 183 G CA 0.331 45.468 45.100 0.061 0.000 0.807 183 G HN 0.163 nan 8.290 nan 0.000 0.502 184 V N 0.006 119.971 119.914 0.085 0.000 2.555 184 V HA 0.587 4.709 4.120 0.003 0.000 0.302 184 V C 0.783 176.900 176.094 0.038 0.000 1.038 184 V CA -0.990 61.339 62.300 0.048 0.000 0.887 184 V CB 1.731 33.570 31.823 0.025 0.000 0.991 184 V HN 0.445 nan 8.190 nan 0.000 0.434 185 R N 1.852 122.367 120.500 0.026 0.000 2.500 185 R HA 0.660 5.002 4.340 0.003 0.000 0.275 185 R C -0.259 176.064 176.300 0.039 0.000 1.051 185 R CA -0.229 55.889 56.100 0.030 0.000 1.088 185 R CB 1.457 31.772 30.300 0.025 0.000 1.063 185 R HN 0.678 nan 8.270 nan 0.000 0.511 186 S N 1.594 117.328 115.700 0.056 0.000 2.594 186 S HA 0.462 4.934 4.470 0.003 0.000 0.296 186 S C -1.293 173.362 174.600 0.090 0.000 1.124 186 S CA -0.810 57.453 58.200 0.104 0.000 1.011 186 S CB 0.586 63.867 63.200 0.135 0.000 1.016 186 S HN 0.611 nan 8.310 nan 0.000 0.485 187 N N 2.780 121.534 118.700 0.090 0.000 2.494 187 N HA 0.473 5.215 4.740 0.003 0.000 0.270 187 N C -1.894 173.591 175.510 -0.042 0.000 1.285 187 N CA -0.648 52.409 53.050 0.012 0.000 0.812 187 N CB 1.467 39.959 38.487 0.010 0.000 1.557 187 N HN 0.372 nan 8.380 nan 0.000 0.487 188 L N 1.127 122.275 121.223 -0.125 0.000 2.322 188 L HA 0.490 4.832 4.340 0.003 0.000 0.279 188 L C -0.082 176.700 176.870 -0.147 0.000 1.036 188 L CA -0.844 53.892 54.840 -0.174 0.000 0.807 188 L CB 1.493 43.399 42.059 -0.256 0.000 1.226 188 L HN 0.260 nan 8.230 nan 0.000 0.433 189 V N 2.655 122.505 119.914 -0.107 0.000 2.350 189 V HA 0.581 4.703 4.120 0.003 0.000 0.276 189 V C 0.351 176.370 176.094 -0.125 0.000 1.028 189 V CA -0.850 61.392 62.300 -0.097 0.000 0.860 189 V CB 1.203 33.020 31.823 -0.011 0.000 0.990 189 V HN 0.860 nan 8.190 nan 0.000 0.453 190 A N 4.974 127.653 122.820 -0.235 0.000 2.343 190 A HA 0.773 5.095 4.320 0.003 0.000 0.305 190 A C 0.543 178.102 177.584 -0.041 0.000 1.308 190 A CA -0.077 51.851 52.037 -0.182 0.000 0.949 190 A CB 0.163 18.914 19.000 -0.414 0.000 1.148 190 A HN 1.119 nan 8.150 nan 0.000 0.545 191 A N 2.594 125.416 122.820 0.005 0.000 2.302 191 A HA 0.719 5.041 4.320 0.003 0.000 0.285 191 A C 0.911 178.384 177.584 -0.186 0.000 1.105 191 A CA 0.128 52.165 52.037 -0.000 0.000 0.816 191 A CB 0.313 19.357 19.000 0.073 0.000 1.067 191 A HN 1.386 nan 8.150 nan 0.000 0.489 192 G N 0.308 108.779 108.800 -0.550 0.000 2.653 192 G HA2 0.502 4.463 3.960 0.003 0.000 0.265 192 G HA3 0.502 4.463 3.960 0.003 0.000 0.265 192 G C -2.473 171.970 174.900 -0.762 0.000 1.237 192 G CA -1.115 43.225 45.100 -1.267 0.000 0.946 192 G HN 0.604 nan 8.290 nan 0.000 0.522 193 P HA 0.333 nan 4.420 nan 0.000 0.275 193 P C -0.761 176.537 177.300 -0.004 0.000 1.227 193 P CA 0.125 62.934 63.100 -0.484 0.000 0.781 193 P CB 1.358 32.694 31.700 -0.607 0.000 0.906 194 I N 2.366 122.932 120.570 -0.006 0.000 2.582 194 I HA 0.313 4.485 4.170 0.003 0.000 0.292 194 I C 1.024 177.139 176.117 -0.003 0.000 1.066 194 I CA -0.994 60.325 61.300 0.030 0.000 1.053 194 I CB 2.839 40.868 38.000 0.048 0.000 1.241 194 I HN 0.202 nan 8.210 nan 0.000 0.421 195 R N 4.588 125.077 120.500 -0.018 0.000 4.154 195 R HA 0.106 4.448 4.340 0.003 0.000 0.186 195 R C -0.008 176.291 176.300 -0.002 0.000 1.750 195 R CA -0.066 56.027 56.100 -0.012 0.000 1.431 195 R CB -0.350 29.937 30.300 -0.022 0.000 1.383 195 R HN 0.758 nan 8.270 nan 0.000 0.788 196 T N -2.022 112.541 114.554 0.015 0.000 2.816 196 T HA 0.123 4.475 4.350 0.003 0.000 0.282 196 T C 1.655 176.368 174.700 0.022 0.000 0.993 196 T CA -0.771 61.348 62.100 0.031 0.000 0.994 196 T CB 1.004 69.904 68.868 0.054 0.000 1.025 196 T HN 0.358 nan 8.240 nan 0.000 0.529 197 L N 1.036 122.272 121.223 0.021 0.000 2.131 197 L HA -0.017 4.325 4.340 0.003 0.000 0.210 197 L C 3.163 180.049 176.870 0.026 0.000 1.092 197 L CA 1.486 56.336 54.840 0.017 0.000 0.759 197 L CB -1.005 41.060 42.059 0.010 0.000 0.903 197 L HN 0.963 nan 8.230 nan 0.000 0.435 198 A N -0.373 122.471 122.820 0.040 0.000 1.877 198 A HA -0.287 4.035 4.320 0.003 0.000 0.216 198 A C 2.225 179.830 177.584 0.036 0.000 1.186 198 A CA 2.051 54.119 52.037 0.051 0.000 0.620 198 A CB -0.474 18.571 19.000 0.074 0.000 0.822 198 A HN 0.338 nan 8.150 nan 0.000 0.443 199 M N 1.202 120.823 119.600 0.035 0.000 2.067 199 M HA -0.059 4.423 4.480 0.003 0.000 0.260 199 M C 1.310 177.612 176.300 0.003 0.000 1.069 199 M CA 1.728 57.043 55.300 0.025 0.000 1.117 199 M CB -0.690 31.922 32.600 0.021 0.000 1.334 199 M HN 0.419 nan 8.290 nan 0.000 0.407 200 S N -0.250 115.452 115.700 0.004 0.000 2.414 200 S HA 0.615 5.087 4.470 0.003 0.000 0.290 200 S C 0.402 175.000 174.600 -0.003 0.000 1.160 200 S CA -0.144 58.054 58.200 -0.002 0.000 1.069 200 S CB 0.341 63.541 63.200 0.001 0.000 1.012 200 S HN 0.926 nan 8.310 nan 0.000 0.510 201 A N 4.218 127.030 122.820 -0.014 0.000 3.460 201 A HA -0.142 4.180 4.320 0.003 0.000 0.197 201 A C 1.265 178.826 177.584 -0.038 0.000 1.294 201 A CA 0.170 52.199 52.037 -0.013 0.000 1.175 201 A CB -1.781 17.222 19.000 0.004 0.000 0.869 201 A HN 0.713 nan 8.150 nan 0.000 0.422 202 I N -0.446 120.096 120.570 -0.047 0.000 2.093 202 I HA -0.107 4.065 4.170 0.003 0.000 0.239 202 I C 1.020 177.034 176.117 -0.172 0.000 1.026 202 I CA 2.988 64.226 61.300 -0.103 0.000 1.295 202 I CB 0.047 37.985 38.000 -0.103 0.000 1.007 202 I HN 1.084 nan 8.210 nan 0.000 0.401 203 V N -0.425 119.387 119.914 -0.171 0.000 2.882 203 V HA 0.299 4.421 4.120 0.003 0.000 0.259 203 V C 0.502 176.505 176.094 -0.153 0.000 1.667 203 V CA -0.187 61.970 62.300 -0.239 0.000 0.886 203 V CB 0.642 32.163 31.823 -0.503 0.000 1.198 203 V HN 0.610 nan 8.190 nan 0.000 0.473 204 G N 5.560 114.311 108.800 -0.083 0.000 3.725 204 G HA2 -0.234 3.728 3.960 0.003 0.000 0.331 204 G HA3 -0.234 3.728 3.960 0.003 0.000 0.331 204 G C 0.949 175.809 174.900 -0.066 0.000 0.871 204 G CA 0.747 45.817 45.100 -0.049 0.000 0.725 204 G HN 2.317 nan 8.290 nan 0.000 1.346 205 G N 0.142 108.923 108.800 -0.032 0.000 2.741 205 G HA2 0.678 4.640 3.960 0.003 0.000 0.301 205 G HA3 0.678 4.640 3.960 0.003 0.000 0.301 205 G C -0.124 174.760 174.900 -0.025 0.000 0.834 205 G CA 1.203 46.296 45.100 -0.011 0.000 1.683 205 G HN 1.693 nan 8.290 nan 0.000 0.506 206 A N 2.318 125.117 122.820 -0.036 0.000 2.597 206 A HA 0.652 4.974 4.320 0.003 0.000 0.292 206 A C -0.525 177.048 177.584 -0.020 0.000 1.057 206 A CA -1.005 51.029 52.037 -0.007 0.000 0.674 206 A CB 0.563 19.602 19.000 0.065 0.000 1.278 206 A HN 1.231 nan 8.150 nan 0.000 0.416 207 F N 1.084 121.003 119.950 -0.052 0.000 2.450 207 F HA 0.599 5.128 4.527 0.003 0.000 0.339 207 F C 0.966 176.744 175.800 -0.037 0.000 1.146 207 F CA 0.446 58.424 58.000 -0.036 0.000 1.267 207 F CB 0.825 39.810 39.000 -0.025 0.000 1.178 207 F HN 0.653 nan 8.300 nan 0.000 0.585 208 G N 0.267 109.301 108.800 0.391 0.000 2.615 208 G HA2 0.196 4.158 3.960 0.003 0.000 0.213 208 G HA3 0.196 4.158 3.960 0.003 0.000 0.213 208 G C 0.628 175.624 174.900 0.159 0.000 1.215 208 G CA 0.961 46.266 45.100 0.341 0.000 0.843 208 G HN 0.787 nan 8.290 nan 0.000 0.571 209 E N -1.566 118.697 120.200 0.106 0.000 3.083 209 E HA -0.156 4.196 4.350 0.003 0.000 0.142 209 E C 1.690 178.324 176.600 0.056 0.000 0.646 209 E CA 1.001 57.440 56.400 0.064 0.000 2.888 209 E CB -1.237 28.495 29.700 0.054 0.000 2.063 209 E HN 0.188 nan 8.360 nan 0.000 0.772 210 E N 0.972 121.211 120.200 0.065 0.000 2.068 210 E HA -0.058 4.294 4.350 0.003 0.000 0.207 210 E C 0.541 177.171 176.600 0.051 0.000 1.032 210 E CA 2.070 58.500 56.400 0.051 0.000 0.839 210 E CB -0.052 29.683 29.700 0.058 0.000 0.758 210 E HN 0.310 nan 8.360 nan 0.000 0.457 211 A N -1.675 121.184 122.820 0.065 0.000 2.422 211 A HA 0.625 4.946 4.320 0.003 0.000 0.302 211 A C 0.538 178.147 177.584 0.042 0.000 1.041 211 A CA -0.139 51.931 52.037 0.055 0.000 0.708 211 A CB 1.896 20.936 19.000 0.067 0.000 1.257 211 A HN 0.212 nan 8.150 nan 0.000 0.414 212 G N 0.359 109.178 108.800 0.031 0.000 2.986 212 G HA2 0.344 4.306 3.960 0.003 0.000 0.213 212 G HA3 0.344 4.306 3.960 0.003 0.000 0.213 212 G C 1.142 176.060 174.900 0.030 0.000 1.156 212 G CA 1.250 46.365 45.100 0.025 0.000 0.763 212 G HN 1.198 nan 8.290 nan 0.000 0.547 213 A N 1.683 124.524 122.820 0.035 0.000 1.902 213 A HA -0.128 4.194 4.320 0.003 0.000 0.217 213 A C 2.351 179.964 177.584 0.049 0.000 1.181 213 A CA 1.919 53.979 52.037 0.038 0.000 0.623 213 A CB -0.431 18.591 19.000 0.037 0.000 0.818 213 A HN 0.531 nan 8.150 nan 0.000 0.443 214 Q N -1.520 118.315 119.800 0.059 0.000 2.096 214 Q HA -0.224 4.117 4.340 0.003 0.000 0.204 214 Q C 2.010 178.046 176.000 0.061 0.000 0.982 214 Q CA 1.833 57.679 55.803 0.072 0.000 0.850 214 Q CB -0.562 28.237 28.738 0.102 0.000 0.901 214 Q HN 0.494 nan 8.270 nan 0.000 0.422 215 M N 1.172 120.798 119.600 0.043 0.000 2.073 215 M HA -0.267 4.215 4.480 0.003 0.000 0.258 215 M C 2.301 178.629 176.300 0.046 0.000 1.070 215 M CA 2.312 57.633 55.300 0.036 0.000 1.103 215 M CB -0.251 32.362 32.600 0.022 0.000 1.321 215 M HN 0.264 nan 8.290 nan 0.000 0.405 216 Q N -0.207 119.618 119.800 0.043 0.000 2.135 216 Q HA -0.141 4.201 4.340 0.003 0.000 0.204 216 Q C 1.821 177.859 176.000 0.064 0.000 0.981 216 Q CA 1.861 57.692 55.803 0.047 0.000 0.856 216 Q CB -0.435 28.326 28.738 0.037 0.000 0.902 216 Q HN 0.645 nan 8.270 nan 0.000 0.425 217 L N -0.548 120.715 121.223 0.067 0.000 2.056 217 L HA -0.148 4.194 4.340 0.003 0.000 0.207 217 L C 2.150 179.082 176.870 0.104 0.000 1.078 217 L CA 0.641 55.528 54.840 0.078 0.000 0.749 217 L CB -0.508 41.594 42.059 0.072 0.000 0.901 217 L HN 0.334 nan 8.230 nan 0.000 0.433 218 L N 0.315 121.603 121.223 0.109 0.000 2.043 218 L HA -0.275 4.067 4.340 0.003 0.000 0.212 218 L C 2.404 179.389 176.870 0.191 0.000 1.075 218 L CA 2.073 57.000 54.840 0.145 0.000 0.752 218 L CB -0.578 41.540 42.059 0.099 0.000 0.891 218 L HN 0.350 nan 8.230 nan 0.000 0.432 219 E N -1.050 119.239 120.200 0.149 0.000 2.047 219 E HA -0.207 4.144 4.350 0.003 0.000 0.191 219 E C 1.884 178.610 176.600 0.210 0.000 0.987 219 E CA 1.295 57.802 56.400 0.179 0.000 0.799 219 E CB -0.034 29.728 29.700 0.104 0.000 0.752 219 E HN 0.534 nan 8.360 nan 0.000 0.449 220 E N -0.241 120.048 120.200 0.149 0.000 2.152 220 E HA -0.068 4.284 4.350 0.003 0.000 0.192 220 E C 2.041 178.720 176.600 0.132 0.000 0.983 220 E CA 1.018 57.493 56.400 0.124 0.000 0.818 220 E CB -0.279 29.470 29.700 0.083 0.000 0.758 220 E HN 0.436 nan 8.360 nan 0.000 0.467 221 G N 0.328 109.214 108.800 0.143 0.000 2.430 221 G HA2 -0.198 3.764 3.960 0.003 0.000 0.216 221 G HA3 -0.198 3.764 3.960 0.003 0.000 0.216 221 G C 1.324 176.297 174.900 0.122 0.000 1.146 221 G CA 0.080 45.244 45.100 0.106 0.000 0.793 221 G HN 0.234 nan 8.290 nan 0.000 0.537 222 W N 1.522 122.841 121.300 0.032 0.000 2.409 222 W HA -0.052 4.608 4.660 -0.000 0.000 0.299 222 W C 1.918 178.483 176.519 0.077 0.000 1.203 222 W CA 1.551 58.901 57.345 0.008 0.000 1.298 222 W CB -0.268 29.181 29.460 -0.019 0.000 1.127 222 W HN 0.344 nan 8.180 nan 0.000 0.528 223 D N -0.010 120.639 120.400 0.415 0.000 2.133 223 D HA -0.301 4.341 4.640 0.003 0.000 0.195 223 D C 2.199 178.590 176.300 0.152 0.000 0.997 223 D CA 2.055 56.239 54.000 0.308 0.000 0.840 223 D CB -0.423 40.514 40.800 0.229 0.000 0.947 223 D HN 0.200 nan 8.370 nan 0.000 0.452 224 Q N -0.215 119.639 119.800 0.090 0.000 2.079 224 Q HA -0.164 4.178 4.340 0.003 0.000 0.200 224 Q C 2.373 178.355 176.000 -0.030 0.000 0.974 224 Q CA 0.819 56.638 55.803 0.027 0.000 0.840 224 Q CB -0.024 28.723 28.738 0.016 0.000 0.898 224 Q HN 0.211 nan 8.270 nan 0.000 0.430 225 R N 0.047 120.486 120.500 -0.102 0.000 2.075 225 R HA 0.013 4.355 4.340 0.003 0.000 0.232 225 R C 0.317 176.502 176.300 -0.193 0.000 1.126 225 R CA 0.758 56.728 56.100 -0.216 0.000 0.963 225 R CB -0.208 29.834 30.300 -0.431 0.000 0.858 225 R HN 0.207 nan 8.270 nan 0.000 0.435 226 A N 1.680 124.413 122.820 -0.145 0.000 2.476 226 A HA 0.155 4.477 4.320 0.003 0.000 0.275 226 A C -1.864 175.731 177.584 0.019 0.000 1.133 226 A CA -1.162 50.855 52.037 -0.035 0.000 0.797 226 A CB 0.335 19.427 19.000 0.152 0.000 1.081 226 A HN 0.153 nan 8.150 nan 0.000 0.510 227 P HA -0.209 nan 4.420 nan 0.000 0.217 227 P C 0.911 178.236 177.300 0.042 0.000 1.151 227 P CA 1.586 64.692 63.100 0.010 0.000 0.849 227 P CB -0.074 31.625 31.700 -0.001 0.000 0.787 228 I N -5.808 114.807 120.570 0.075 0.000 3.875 228 I HA 0.454 4.626 4.170 0.003 0.000 0.329 228 I C 0.878 177.070 176.117 0.125 0.000 1.295 228 I CA -0.168 61.186 61.300 0.090 0.000 1.129 228 I CB -0.653 37.405 38.000 0.096 0.000 1.008 228 I HN -0.076 nan 8.210 nan 0.000 0.413 229 G N 1.078 109.972 108.800 0.157 0.000 2.829 229 G HA2 -0.248 3.714 3.960 0.003 0.000 0.628 229 G HA3 -0.248 3.714 3.960 0.003 0.000 0.628 229 G C -1.245 173.879 174.900 0.373 0.000 1.412 229 G CA -0.187 45.038 45.100 0.208 0.000 0.864 229 G HN 0.513 nan 8.290 nan 0.000 0.544 230 W N 1.501 122.870 121.300 0.115 0.000 3.615 230 W HA 0.500 5.160 4.660 -0.001 0.000 0.319 230 W C -1.299 175.260 176.519 0.067 0.000 1.172 230 W CA -0.813 56.610 57.345 0.130 0.000 1.240 230 W CB 1.901 31.543 29.460 0.303 0.000 1.313 230 W HN 0.685 nan 8.180 nan 0.000 0.487 231 N N 5.726 124.028 118.700 -0.663 0.000 2.546 231 N HA 0.139 4.881 4.740 0.003 0.000 0.238 231 N C 0.832 175.906 175.510 -0.726 0.000 0.984 231 N CA -0.132 52.617 53.050 -0.501 0.000 0.935 231 N CB 0.993 39.272 38.487 -0.348 0.000 1.122 231 N HN 0.658 nan 8.380 nan 0.000 0.510 232 M N 2.722 122.074 119.600 -0.414 0.000 2.267 232 M HA -0.109 4.373 4.480 0.003 0.000 0.263 232 M C 0.957 177.142 176.300 -0.191 0.000 1.063 232 M CA 1.584 56.760 55.300 -0.206 0.000 1.090 232 M CB 0.229 32.839 32.600 0.016 0.000 1.392 232 M HN 0.355 nan 8.290 nan 0.000 0.422 233 K N -0.374 119.913 120.400 -0.188 0.000 2.486 233 K HA -0.055 4.267 4.320 0.003 0.000 0.194 233 K C -0.214 176.265 176.600 -0.201 0.000 1.033 233 K CA 0.345 56.543 56.287 -0.149 0.000 1.004 233 K CB -0.002 32.435 32.500 -0.104 0.000 0.798 233 K HN 0.230 nan 8.250 nan 0.000 0.495 234 D N 0.474 120.693 120.400 -0.300 0.000 2.462 234 D HA 0.101 4.742 4.640 0.003 0.000 0.245 234 D C -2.137 173.935 176.300 -0.380 0.000 1.122 234 D CA -2.361 51.448 54.000 -0.318 0.000 0.864 234 D CB 1.608 42.234 40.800 -0.289 0.000 1.098 234 D HN -0.150 nan 8.370 nan 0.000 0.541 235 P HA 0.092 nan 4.420 nan 0.000 0.267 235 P C 0.888 178.072 177.300 -0.194 0.000 1.289 235 P CA -0.021 62.912 63.100 -0.278 0.000 0.866 235 P CB 0.567 32.079 31.700 -0.313 0.000 1.309 236 T N 1.877 116.310 114.554 -0.203 0.000 2.665 236 T HA -0.088 4.264 4.350 0.003 0.000 0.268 236 T C -0.703 173.971 174.700 -0.043 0.000 1.035 236 T CA 2.171 64.221 62.100 -0.082 0.000 1.151 236 T CB -1.831 66.998 68.868 -0.066 0.000 0.862 236 T HN 0.257 nan 8.240 nan 0.000 0.438 237 P HA -0.016 nan 4.420 nan 0.000 0.216 237 P C 1.614 178.955 177.300 0.068 0.000 1.150 237 P CA 0.548 63.646 63.100 -0.005 0.000 0.837 237 P CB -0.197 31.480 31.700 -0.037 0.000 0.786 238 V N 0.167 120.129 119.914 0.080 0.000 2.307 238 V HA -0.223 3.899 4.120 0.003 0.000 0.245 238 V C 2.470 178.618 176.094 0.090 0.000 1.045 238 V CA 2.218 64.596 62.300 0.129 0.000 1.024 238 V CB -1.722 30.195 31.823 0.156 0.000 0.651 238 V HN 0.098 nan 8.190 nan 0.000 0.449 239 A N -0.364 122.497 122.820 0.069 0.000 1.972 239 A HA -0.194 4.128 4.320 0.003 0.000 0.219 239 A C 2.287 179.906 177.584 0.059 0.000 1.169 239 A CA 1.606 53.686 52.037 0.073 0.000 0.635 239 A CB -0.366 18.688 19.000 0.090 0.000 0.810 239 A HN 0.522 nan 8.150 nan 0.000 0.446 240 K N -0.714 119.716 120.400 0.050 0.000 2.057 240 K HA -0.098 4.224 4.320 0.003 0.000 0.206 240 K C 2.068 178.702 176.600 0.056 0.000 1.050 240 K CA 1.736 58.049 56.287 0.045 0.000 0.935 240 K CB -0.570 31.950 32.500 0.034 0.000 0.715 240 K HN 0.495 nan 8.250 nan 0.000 0.439 241 T N 1.627 116.221 114.554 0.068 0.000 2.708 241 T HA -0.106 4.246 4.350 0.003 0.000 0.266 241 T C 2.165 176.905 174.700 0.067 0.000 1.037 241 T CA 1.257 63.401 62.100 0.073 0.000 1.146 241 T CB -0.322 68.599 68.868 0.088 0.000 0.865 241 T HN -0.067 nan 8.240 nan 0.000 0.435 242 V N 1.086 121.039 119.914 0.066 0.000 2.324 242 V HA -0.243 3.879 4.120 0.003 0.000 0.250 242 V C 2.855 178.985 176.094 0.061 0.000 1.060 242 V CA 1.527 63.864 62.300 0.062 0.000 1.042 242 V CB -0.892 30.969 31.823 0.065 0.000 0.650 242 V HN 0.612 nan 8.190 nan 0.000 0.450 243 C N 0.035 119.370 119.300 0.059 0.000 2.440 243 C HA -0.012 4.450 4.460 0.003 0.000 0.278 243 C C 3.083 178.120 174.990 0.077 0.000 1.295 243 C CA 0.481 59.535 59.018 0.059 0.000 1.738 243 C CB -1.377 26.393 27.740 0.049 0.000 1.987 243 C HN 0.642 nan 8.230 nan 0.000 0.492 244 A N 0.475 123.344 122.820 0.081 0.000 1.908 244 A HA -0.163 4.158 4.320 0.003 0.000 0.218 244 A C 2.083 179.735 177.584 0.114 0.000 1.181 244 A CA 1.618 53.719 52.037 0.106 0.000 0.627 244 A CB -0.615 18.440 19.000 0.091 0.000 0.818 244 A HN 0.614 nan 8.150 nan 0.000 0.445 245 L N -0.734 120.540 121.223 0.085 0.000 2.156 245 L HA -0.094 4.248 4.340 0.003 0.000 0.208 245 L C 2.307 179.215 176.870 0.064 0.000 1.095 245 L CA 0.637 55.520 54.840 0.072 0.000 0.770 245 L CB -0.335 41.758 42.059 0.057 0.000 0.914 245 L HN 0.369 nan 8.230 nan 0.000 0.439 246 L N -0.819 120.442 121.223 0.063 0.000 2.275 246 L HA -0.077 4.265 4.340 0.003 0.000 0.215 246 L C 1.753 178.656 176.870 0.055 0.000 1.119 246 L CA 0.163 55.034 54.840 0.052 0.000 0.790 246 L CB -0.564 41.523 42.059 0.046 0.000 0.919 246 L HN 0.329 nan 8.230 nan 0.000 0.443 247 S N -0.178 115.575 115.700 0.088 0.000 2.661 247 S HA 0.050 4.522 4.470 0.003 0.000 0.265 247 S C 0.924 175.544 174.600 0.034 0.000 1.225 247 S CA -0.651 57.615 58.200 0.109 0.000 0.986 247 S CB 0.684 64.034 63.200 0.251 0.000 1.008 247 S HN 0.304 nan 8.310 nan 0.000 0.565 248 E N -0.696 119.454 120.200 -0.082 0.000 2.403 248 E HA 0.034 4.386 4.350 0.003 0.000 0.188 248 E C -0.124 176.224 176.600 -0.420 0.000 1.056 248 E CA 0.004 56.246 56.400 -0.263 0.000 0.892 248 E CB -0.375 29.098 29.700 -0.379 0.000 1.049 248 E HN 0.836 nan 8.360 nan 0.000 0.465 249 W N 0.645 121.953 121.300 0.014 0.000 3.290 249 W HA 0.266 4.929 4.660 0.006 0.000 0.287 249 W C 0.603 177.132 176.519 0.017 0.000 1.288 249 W CA -0.152 57.202 57.345 0.015 0.000 1.725 249 W CB 0.465 29.934 29.460 0.015 0.000 1.103 249 W HN -0.056 nan 8.180 nan 0.000 0.670 250 L N 2.158 123.462 121.223 0.136 0.000 2.732 250 L HA 0.251 4.592 4.340 0.003 0.000 0.246 250 L C -1.427 175.463 176.870 0.034 0.000 1.407 250 L CA -1.029 53.867 54.840 0.093 0.000 0.861 250 L CB 0.885 43.002 42.059 0.096 0.000 1.161 250 L HN -0.259 nan 8.230 nan 0.000 0.510 251 P HA -0.009 nan 4.420 nan 0.000 0.236 251 P C 0.921 178.214 177.300 -0.011 0.000 1.177 251 P CA 0.549 63.631 63.100 -0.031 0.000 0.773 251 P CB 0.582 32.236 31.700 -0.077 0.000 0.878 252 A N -0.472 122.351 122.820 0.005 0.000 2.503 252 A HA 0.262 4.584 4.320 0.003 0.000 0.263 252 A C 0.791 178.384 177.584 0.015 0.000 1.258 252 A CA 0.133 52.174 52.037 0.008 0.000 0.936 252 A CB -0.455 18.551 19.000 0.010 0.000 1.070 252 A HN 0.230 nan 8.150 nan 0.000 0.522 253 T N -1.041 113.525 114.554 0.020 0.000 2.770 253 T HA 0.593 4.944 4.350 0.003 0.000 0.283 253 T C -0.594 174.118 174.700 0.019 0.000 0.988 253 T CA -0.046 62.067 62.100 0.022 0.000 0.957 253 T CB 1.292 70.179 68.868 0.032 0.000 0.930 253 T HN 0.141 nan 8.240 nan 0.000 0.443 254 T N 2.089 116.651 114.554 0.013 0.000 2.853 254 T HA 0.583 4.935 4.350 0.003 0.000 0.311 254 T C 0.872 175.573 174.700 0.003 0.000 1.307 254 T CA 0.610 62.718 62.100 0.013 0.000 1.019 254 T CB 0.801 69.679 68.868 0.016 0.000 1.264 254 T HN 1.781 nan 8.240 nan 0.000 0.497 255 G N 1.778 110.581 108.800 0.004 0.000 2.187 255 G HA2 -0.206 3.756 3.960 0.003 0.000 0.261 255 G HA3 -0.206 3.756 3.960 0.003 0.000 0.261 255 G C 0.309 175.193 174.900 -0.026 0.000 1.000 255 G CA 0.855 45.947 45.100 -0.014 0.000 0.718 255 G HN 0.871 nan 8.290 nan 0.000 0.519 256 S N -1.266 114.422 115.700 -0.020 0.000 2.766 256 S HA 0.858 5.330 4.470 0.003 0.000 0.307 256 S C -0.040 174.524 174.600 -0.060 0.000 1.121 256 S CA -0.639 57.548 58.200 -0.022 0.000 0.980 256 S CB 1.032 64.234 63.200 0.003 0.000 1.159 256 S HN 0.466 nan 8.310 nan 0.000 0.546 257 I N 1.971 122.496 120.570 -0.074 0.000 2.478 257 I HA 0.399 4.571 4.170 0.003 0.000 0.287 257 I C -1.421 174.573 176.117 -0.205 0.000 1.042 257 I CA -0.507 60.661 61.300 -0.219 0.000 1.067 257 I CB 1.658 39.442 38.000 -0.359 0.000 1.233 257 I HN 0.339 nan 8.210 nan 0.000 0.431 258 I N 6.510 126.966 120.570 -0.190 0.000 2.331 258 I HA 0.206 4.378 4.170 0.003 0.000 0.292 258 I C -0.636 175.376 176.117 -0.175 0.000 0.998 258 I CA -0.246 61.009 61.300 -0.074 0.000 1.267 258 I CB 0.315 38.317 38.000 0.004 0.000 1.386 258 I HN 0.268 nan 8.210 nan 0.000 0.476 259 Y N 5.244 125.562 120.300 0.028 0.000 2.425 259 Y HA 0.526 5.078 4.550 0.002 0.000 0.347 259 Y C 0.680 176.609 175.900 0.048 0.000 0.976 259 Y CA -0.715 57.403 58.100 0.029 0.000 1.190 259 Y CB 0.901 39.371 38.460 0.016 0.000 1.136 259 Y HN 0.634 nan 8.280 nan 0.000 0.517 260 A N 3.086 125.989 122.820 0.138 0.000 3.173 260 A HA 0.287 4.609 4.320 0.003 0.000 0.304 260 A C 0.088 177.747 177.584 0.125 0.000 1.318 260 A CA -0.457 51.686 52.037 0.176 0.000 1.069 260 A CB -0.562 18.545 19.000 0.178 0.000 1.147 260 A HN 0.742 nan 8.150 nan 0.000 0.547 261 D N -0.506 119.917 120.400 0.038 0.000 2.620 261 D HA 0.222 4.864 4.640 0.003 0.000 0.260 261 D C 0.920 177.164 176.300 -0.092 0.000 1.367 261 D CA 0.382 54.203 54.000 -0.299 0.000 0.805 261 D CB -0.424 40.413 40.800 0.062 0.000 1.096 261 D HN 0.866 nan 8.370 nan 0.000 0.488 262 G N 0.361 109.294 108.800 0.221 0.000 2.175 262 G HA2 -0.187 3.775 3.960 0.003 0.000 0.265 262 G HA3 -0.187 3.775 3.960 0.003 0.000 0.265 262 G C 1.269 176.251 174.900 0.136 0.000 0.979 262 G CA 0.673 45.967 45.100 0.324 0.000 0.663 262 G HN 1.472 nan 8.290 nan 0.000 0.533 263 G N -1.135 107.707 108.800 0.069 0.000 2.159 263 G HA2 0.088 4.050 3.960 0.003 0.000 0.256 263 G HA3 0.088 4.050 3.960 0.003 0.000 0.256 263 G C 1.663 176.493 174.900 -0.117 0.000 0.977 263 G CA 1.295 46.388 45.100 -0.013 0.000 0.652 263 G HN 2.073 nan 8.290 nan 0.000 0.531 264 A N 0.867 123.568 122.820 -0.198 0.000 1.948 264 A HA 0.077 4.399 4.320 0.003 0.000 0.220 264 A C 2.740 180.079 177.584 -0.409 0.000 1.177 264 A CA 2.813 54.570 52.037 -0.467 0.000 0.636 264 A CB -0.883 17.436 19.000 -1.136 0.000 0.815 264 A HN 1.828 nan 8.150 nan 0.000 0.449 265 S N -0.370 115.153 115.700 -0.295 0.000 2.469 265 S HA -0.146 4.326 4.470 0.003 0.000 0.238 265 S C 1.636 176.079 174.600 -0.263 0.000 0.998 265 S CA 1.822 59.858 58.200 -0.272 0.000 0.957 265 S CB -1.208 61.829 63.200 -0.272 0.000 0.764 265 S HN 0.883 nan 8.310 nan 0.000 0.514 266 T N -1.631 112.785 114.554 -0.230 0.000 3.107 266 T HA 0.231 4.583 4.350 0.003 0.000 0.249 266 T C 0.276 174.884 174.700 -0.153 0.000 1.096 266 T CA -0.358 61.632 62.100 -0.184 0.000 1.012 266 T CB -0.103 68.677 68.868 -0.146 0.000 0.977 266 T HN 0.272 nan 8.240 nan 0.000 0.527 267 Q N 0.625 120.319 119.800 -0.177 0.000 2.321 267 Q HA 0.428 4.769 4.340 0.003 0.000 0.270 267 Q C 0.325 176.226 176.000 -0.165 0.000 1.032 267 Q CA -0.618 55.093 55.803 -0.154 0.000 0.784 267 Q CB 2.360 31.005 28.738 -0.154 0.000 1.264 267 Q HN 0.171 nan 8.270 nan 0.000 0.448 268 L N 3.585 124.732 121.223 -0.127 0.000 2.056 268 L HA 0.067 4.409 4.340 0.003 0.000 0.207 268 L C 0.489 177.287 176.870 -0.120 0.000 1.078 268 L CA 1.831 56.601 54.840 -0.116 0.000 0.749 268 L CB 0.178 42.185 42.059 -0.086 0.000 0.901 268 L HN 0.683 nan 8.230 nan 0.000 0.433 269 L N 0.000 121.158 121.223 -0.109 0.000 2.949 269 L HA 0.000 4.342 4.340 0.003 0.000 0.249 269 L CA 0.000 54.776 54.840 -0.107 0.000 0.813 269 L CB 0.000 42.010 42.059 -0.082 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502