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 2y4r_1_A DATA FIRST_RESID 2 DATA SEQUENCE LDWVDGRPAA ELSVRDRGLA YGDGLFETLA VRAGTPRLLE RHLARLEEGC DATA SEQUENCE RRLAIPLDTA ALRQELLAFC AALGDGVAKL IVTRGEGLRG YAPPAEASPR DATA SEQUENCE RILSGSPRPA YPERHWQQGV RLFACRTRLA EQPLLAGLKH LNRLEQVLAR DATA SEQUENCE AEWSDAGHAE GLMLDVHERV VEGVFSNLLL VLDGTLVAPD LRRCGVAGVM DATA SEQUENCE RAELLERAEG IGVPLAIRDV SMAELATADE VFLCNSQFGI WPVRALDEHV DATA SEQUENCE WPVGELTRKL QDQLRDDLDF 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.975 176.870 0.175 0.000 1.165 2 L CA 0.000 54.854 54.840 0.024 0.000 0.813 2 L CB 0.000 41.902 42.059 -0.262 0.000 0.961 3 D N 2.269 122.817 120.400 0.246 0.000 2.890 3 D HA 0.432 5.071 4.640 -0.001 0.000 0.233 3 D C -1.665 174.894 176.300 0.431 0.000 1.306 3 D CA -0.283 53.859 54.000 0.237 0.000 0.929 3 D CB 2.514 43.402 40.800 0.147 0.000 1.512 3 D HN 0.115 nan 8.370 nan 0.000 0.568 4 W N 1.372 122.732 121.300 0.099 0.000 2.761 4 W HA 0.541 5.200 4.660 -0.002 0.000 0.340 4 W C -0.390 176.114 176.519 -0.025 0.000 1.072 4 W CA -0.874 56.502 57.345 0.051 0.000 1.215 4 W CB 1.511 31.010 29.460 0.065 0.000 1.420 4 W HN -0.046 nan 8.180 nan 0.000 0.519 5 V N 3.099 123.132 119.914 0.197 0.000 2.444 5 V HA 0.206 4.326 4.120 -0.001 0.000 0.294 5 V C -0.494 175.636 176.094 0.060 0.000 1.022 5 V CA -0.985 61.373 62.300 0.096 0.000 0.850 5 V CB 1.519 33.374 31.823 0.053 0.000 0.992 5 V HN 0.634 nan 8.190 nan 0.000 0.426 6 D N 4.148 124.581 120.400 0.056 0.000 2.689 6 D HA -0.175 4.464 4.640 -0.001 0.000 0.237 6 D C 1.300 177.593 176.300 -0.011 0.000 1.148 6 D CA 1.810 55.825 54.000 0.026 0.000 0.656 6 D CB -1.119 39.684 40.800 0.004 0.000 1.050 6 D HN 1.477 nan 8.370 nan 0.000 0.426 7 G N -0.638 108.179 108.800 0.029 0.000 2.148 7 G HA2 -0.379 3.581 3.960 -0.001 0.000 0.254 7 G HA3 -0.379 3.581 3.960 -0.001 0.000 0.254 7 G C 0.338 174.895 174.900 -0.572 0.000 0.981 7 G CA 0.634 45.643 45.100 -0.151 0.000 0.670 7 G HN 0.576 nan 8.290 nan 0.000 0.528 8 R N -0.038 120.231 120.500 -0.385 0.000 2.686 8 R HA 0.515 4.854 4.340 -0.001 0.000 0.283 8 R C -2.837 173.309 176.300 -0.257 0.000 0.978 8 R CA -2.194 53.651 56.100 -0.426 0.000 0.897 8 R CB 2.018 32.186 30.300 -0.220 0.000 1.192 8 R HN -0.032 nan 8.270 nan 0.000 0.457 9 P HA 0.092 nan 4.420 nan 0.000 0.263 9 P C -1.422 175.930 177.300 0.086 0.000 1.195 9 P CA 0.264 63.417 63.100 0.088 0.000 0.762 9 P CB 0.876 32.633 31.700 0.096 0.000 0.799 10 A N 3.020 125.928 122.820 0.146 0.000 2.560 10 A HA 0.576 4.895 4.320 -0.001 0.000 0.300 10 A C -0.036 177.606 177.584 0.096 0.000 1.062 10 A CA -0.061 52.029 52.037 0.088 0.000 0.767 10 A CB 0.695 19.731 19.000 0.059 0.000 1.288 10 A HN 0.353 nan 8.150 nan 0.000 0.396 11 A N 1.422 124.280 122.820 0.064 0.000 2.431 11 A HA 0.578 4.898 4.320 -0.001 0.000 0.239 11 A C 0.366 177.968 177.584 0.030 0.000 1.230 11 A CA 0.377 52.445 52.037 0.053 0.000 0.928 11 A CB 0.187 19.215 19.000 0.046 0.000 1.006 11 A HN 0.682 nan 8.150 nan 0.000 0.520 12 E N -1.058 119.157 120.200 0.025 0.000 2.416 12 E HA 0.614 4.963 4.350 -0.001 0.000 0.273 12 E C -1.911 174.694 176.600 0.009 0.000 0.935 12 E CA -0.773 55.634 56.400 0.011 0.000 0.784 12 E CB 1.915 31.619 29.700 0.007 0.000 1.301 12 E HN 0.097 nan 8.360 nan 0.000 0.454 13 L N 0.236 121.460 121.223 0.000 0.000 2.371 13 L HA 0.375 4.714 4.340 -0.001 0.000 0.262 13 L C -0.213 176.651 176.870 -0.010 0.000 1.006 13 L CA -0.509 54.329 54.840 -0.003 0.000 0.818 13 L CB 2.142 44.198 42.059 -0.006 0.000 1.354 13 L HN 0.558 nan 8.230 nan 0.000 0.415 14 S N 0.872 116.566 115.700 -0.011 0.000 2.593 14 S HA 0.031 4.500 4.470 -0.001 0.000 0.300 14 S C 1.462 176.047 174.600 -0.026 0.000 1.267 14 S CA 0.189 58.380 58.200 -0.016 0.000 1.065 14 S CB 0.303 63.493 63.200 -0.015 0.000 0.807 14 S HN 0.905 nan 8.310 nan 0.000 0.499 15 V N 4.167 124.064 119.914 -0.028 0.000 3.026 15 V HA -0.006 4.114 4.120 -0.001 0.000 0.265 15 V C 1.666 177.728 176.094 -0.054 0.000 1.121 15 V CA 1.420 63.697 62.300 -0.039 0.000 1.142 15 V CB -0.830 30.972 31.823 -0.034 0.000 0.730 15 V HN 0.843 nan 8.190 nan 0.000 0.503 16 R N 0.753 121.225 120.500 -0.047 0.000 2.359 16 R HA 0.231 4.570 4.340 -0.001 0.000 0.231 16 R C 0.387 176.647 176.300 -0.066 0.000 0.913 16 R CA 0.156 56.221 56.100 -0.058 0.000 1.075 16 R CB -0.128 30.149 30.300 -0.039 0.000 1.087 16 R HN 0.681 nan 8.270 nan 0.000 0.515 17 D N 0.414 120.778 120.400 -0.060 0.000 2.399 17 D HA -0.007 4.632 4.640 -0.001 0.000 0.241 17 D C 0.930 177.179 176.300 -0.085 0.000 1.133 17 D CA 0.024 53.995 54.000 -0.047 0.000 0.890 17 D CB 0.960 41.740 40.800 -0.033 0.000 1.201 17 D HN -0.078 nan 8.370 nan 0.000 0.432 18 R N 2.210 122.684 120.500 -0.044 0.000 2.236 18 R HA 0.056 4.395 4.340 -0.001 0.000 0.208 18 R C 2.030 178.316 176.300 -0.022 0.000 1.036 18 R CA 0.718 56.786 56.100 -0.053 0.000 1.001 18 R CB 0.060 30.431 30.300 0.118 0.000 0.896 18 R HN 0.604 nan 8.270 nan 0.000 0.464 19 G N 1.395 110.195 108.800 -0.000 0.000 2.402 19 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.216 19 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.216 19 G C 1.301 176.191 174.900 -0.017 0.000 1.162 19 G CA 0.269 45.381 45.100 0.021 0.000 0.777 19 G HN 0.180 nan 8.290 nan 0.000 0.539 20 L N 1.317 122.504 121.223 -0.059 0.000 2.027 20 L HA 0.267 4.606 4.340 -0.001 0.000 0.206 20 L C 2.992 179.778 176.870 -0.139 0.000 1.074 20 L CA 2.169 56.961 54.840 -0.079 0.000 0.745 20 L CB -0.791 41.220 42.059 -0.080 0.000 0.898 20 L HN 0.206 nan 8.230 nan 0.000 0.433 21 A N -1.428 121.219 122.820 -0.288 0.000 1.902 21 A HA -0.177 4.143 4.320 -0.001 0.000 0.217 21 A C 1.326 178.623 177.584 -0.478 0.000 1.181 21 A CA 2.049 53.746 52.037 -0.567 0.000 0.623 21 A CB -0.632 17.705 19.000 -1.105 0.000 0.818 21 A HN 0.619 nan 8.150 nan 0.000 0.443 22 Y N -1.934 118.415 120.300 0.082 0.000 2.672 22 Y HA 0.421 4.971 4.550 -0.001 0.000 0.252 22 Y C 1.409 177.354 175.900 0.076 0.000 1.132 22 Y CA -0.849 57.316 58.100 0.109 0.000 1.228 22 Y CB -0.385 38.166 38.460 0.152 0.000 1.310 22 Y HN 0.386 nan 8.280 nan 0.000 0.549 23 G N 1.373 110.266 108.800 0.155 0.000 2.305 23 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.287 23 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.287 23 G C -0.176 174.819 174.900 0.158 0.000 1.036 23 G CA 0.684 45.866 45.100 0.136 0.000 0.887 23 G HN 0.345 nan 8.290 nan 0.000 0.505 24 D N 0.630 121.134 120.400 0.173 0.000 2.517 24 D HA 0.533 5.172 4.640 -0.001 0.000 0.220 24 D C 0.856 177.232 176.300 0.127 0.000 1.158 24 D CA 1.168 55.267 54.000 0.165 0.000 0.992 24 D CB -0.285 40.654 40.800 0.232 0.000 1.058 24 D HN 0.909 nan 8.370 nan 0.000 0.516 25 G N 0.897 109.778 108.800 0.134 0.000 2.320 25 G HA2 0.412 4.372 3.960 -0.001 0.000 0.296 25 G HA3 0.412 4.372 3.960 -0.001 0.000 0.296 25 G C -1.775 173.238 174.900 0.187 0.000 1.306 25 G CA -0.784 44.397 45.100 0.135 0.000 0.836 25 G HN 0.264 nan 8.290 nan 0.000 0.517 26 L N -0.330 121.003 121.223 0.183 0.000 2.350 26 L HA 0.864 5.204 4.340 -0.001 0.000 0.260 26 L C -0.698 176.343 176.870 0.286 0.000 1.015 26 L CA -1.014 53.954 54.840 0.212 0.000 0.821 26 L CB 2.333 44.464 42.059 0.120 0.000 1.370 26 L HN 0.773 nan 8.230 nan 0.000 0.416 27 F N -1.103 118.866 119.950 0.033 0.000 2.629 27 F HA 0.828 5.355 4.527 -0.000 0.000 0.316 27 F C -1.053 174.763 175.800 0.026 0.000 1.081 27 F CA -0.758 57.251 58.000 0.016 0.000 0.954 27 F CB 1.635 40.638 39.000 0.006 0.000 1.337 27 F HN 0.235 nan 8.300 nan 0.000 0.474 28 E N 0.767 121.008 120.200 0.070 0.000 2.308 28 E HA 0.342 4.692 4.350 -0.001 0.000 0.275 28 E C -1.483 175.143 176.600 0.045 0.000 0.890 28 E CA -0.738 55.654 56.400 -0.014 0.000 0.754 28 E CB 2.324 32.028 29.700 0.007 0.000 1.207 28 E HN 0.719 nan 8.360 nan 0.000 0.426 29 T N 3.007 117.586 114.554 0.042 0.000 2.788 29 T HA 0.481 4.830 4.350 -0.001 0.000 0.296 29 T C -0.173 174.471 174.700 -0.094 0.000 1.009 29 T CA -0.484 61.642 62.100 0.043 0.000 0.949 29 T CB 0.124 69.085 68.868 0.154 0.000 0.946 29 T HN 0.092 nan 8.240 nan 0.000 0.453 30 L N 2.874 123.968 121.223 -0.216 0.000 2.307 30 L HA 0.702 5.041 4.340 -0.001 0.000 0.284 30 L C 0.560 177.368 176.870 -0.103 0.000 1.023 30 L CA -0.755 53.865 54.840 -0.367 0.000 0.810 30 L CB 1.288 43.083 42.059 -0.439 0.000 1.231 30 L HN 0.653 nan 8.230 nan 0.000 0.423 31 A N 3.493 126.299 122.820 -0.023 0.000 2.409 31 A HA 0.586 4.905 4.320 -0.001 0.000 0.267 31 A C -0.274 177.290 177.584 -0.033 0.000 1.127 31 A CA -0.289 51.745 52.037 -0.005 0.000 0.795 31 A CB 0.269 19.272 19.000 0.005 0.000 1.061 31 A HN 0.445 nan 8.150 nan 0.000 0.502 32 V N 4.980 124.869 119.914 -0.040 0.000 2.398 32 V HA 0.563 4.682 4.120 -0.001 0.000 0.286 32 V C -0.184 175.874 176.094 -0.060 0.000 1.026 32 V CA -0.626 61.647 62.300 -0.045 0.000 0.868 32 V CB 1.252 33.048 31.823 -0.044 0.000 0.982 32 V HN 0.904 nan 8.190 nan 0.000 0.443 33 R N 3.687 124.151 120.500 -0.059 0.000 2.538 33 R HA 0.654 4.993 4.340 -0.001 0.000 0.292 33 R C 0.311 176.581 176.300 -0.051 0.000 1.008 33 R CA -0.240 55.819 56.100 -0.069 0.000 0.896 33 R CB 1.506 31.750 30.300 -0.093 0.000 1.187 33 R HN 1.062 nan 8.270 nan 0.000 0.440 34 A N 1.222 124.012 122.820 -0.049 0.000 2.822 34 A HA -0.173 4.146 4.320 -0.001 0.000 0.287 34 A C 1.161 178.725 177.584 -0.034 0.000 1.479 34 A CA 1.924 53.938 52.037 -0.038 0.000 0.779 34 A CB -1.998 16.984 19.000 -0.030 0.000 1.022 34 A HN 1.687 nan 8.150 nan 0.000 0.532 35 G N -3.332 105.443 108.800 -0.043 0.000 2.159 35 G HA2 0.079 4.038 3.960 -0.001 0.000 0.256 35 G HA3 0.079 4.038 3.960 -0.001 0.000 0.256 35 G C 0.657 175.539 174.900 -0.030 0.000 0.977 35 G CA 1.411 46.485 45.100 -0.042 0.000 0.652 35 G HN 2.473 nan 8.290 nan 0.000 0.531 36 T N 0.938 115.478 114.554 -0.024 0.000 2.903 36 T HA 0.664 5.013 4.350 -0.001 0.000 0.299 36 T C -2.980 171.715 174.700 -0.008 0.000 1.093 36 T CA -1.202 60.893 62.100 -0.009 0.000 1.002 36 T CB 2.648 71.516 68.868 0.001 0.000 1.127 36 T HN -0.009 nan 8.240 nan 0.000 0.488 37 P HA 0.286 nan 4.420 nan 0.000 0.276 37 P C -0.667 176.652 177.300 0.033 0.000 1.253 37 P CA -0.430 62.669 63.100 -0.001 0.000 0.766 37 P CB 0.363 32.054 31.700 -0.015 0.000 0.845 38 R N 4.208 124.731 120.500 0.039 0.000 2.537 38 R HA 0.186 4.526 4.340 -0.001 0.000 0.280 38 R C 0.663 177.061 176.300 0.163 0.000 1.058 38 R CA -0.232 55.913 56.100 0.076 0.000 1.057 38 R CB -0.357 29.971 30.300 0.047 0.000 0.973 38 R HN 0.505 nan 8.270 nan 0.000 0.438 39 L N 4.230 125.534 121.223 0.136 0.000 3.865 39 L HA -0.283 4.056 4.340 -0.001 0.000 0.408 39 L C 1.062 178.044 176.870 0.187 0.000 1.209 39 L CA -0.115 54.800 54.840 0.125 0.000 0.940 39 L CB -1.354 40.751 42.059 0.077 0.000 1.971 39 L HN 0.704 nan 8.230 nan 0.000 0.899 40 L N 0.274 121.593 121.223 0.160 0.000 2.043 40 L HA -0.172 4.167 4.340 -0.001 0.000 0.212 40 L C 2.450 179.393 176.870 0.121 0.000 1.075 40 L CA 2.298 57.229 54.840 0.153 0.000 0.752 40 L CB -0.273 41.836 42.059 0.082 0.000 0.891 40 L HN 0.270 nan 8.230 nan 0.000 0.432 41 E N -0.278 119.965 120.200 0.072 0.000 2.208 41 E HA -0.131 4.218 4.350 -0.001 0.000 0.193 41 E C 2.314 178.927 176.600 0.021 0.000 0.988 41 E CA 0.698 57.123 56.400 0.043 0.000 0.828 41 E CB -0.173 29.544 29.700 0.027 0.000 0.763 41 E HN 0.586 nan 8.360 nan 0.000 0.478 42 R N 0.045 120.540 120.500 -0.008 0.000 2.073 42 R HA -0.051 4.288 4.340 -0.001 0.000 0.229 42 R C 2.243 178.479 176.300 -0.106 0.000 1.120 42 R CA 0.793 56.842 56.100 -0.085 0.000 0.967 42 R CB -0.352 29.854 30.300 -0.157 0.000 0.862 42 R HN 0.364 nan 8.270 nan 0.000 0.436 43 H N 0.929 119.990 119.070 -0.015 0.000 2.321 43 H HA -0.071 4.484 4.556 -0.001 0.000 0.300 43 H C 2.290 177.605 175.328 -0.022 0.000 1.087 43 H CA 1.305 57.338 56.048 -0.026 0.000 1.319 43 H CB -0.080 29.671 29.762 -0.018 0.000 1.379 43 H HN 0.141 nan 8.280 nan 0.000 0.501 44 L N 0.171 121.464 121.223 0.117 0.000 2.141 44 L HA -0.094 4.246 4.340 -0.001 0.000 0.209 44 L C 2.901 179.790 176.870 0.032 0.000 1.094 44 L CA 0.704 55.582 54.840 0.063 0.000 0.763 44 L CB -0.422 41.669 42.059 0.054 0.000 0.908 44 L HN 0.200 nan 8.230 nan 0.000 0.437 45 A N 0.264 123.094 122.820 0.016 0.000 1.902 45 A HA -0.245 4.074 4.320 -0.001 0.000 0.217 45 A C 2.440 180.020 177.584 -0.008 0.000 1.181 45 A CA 1.778 53.815 52.037 -0.001 0.000 0.623 45 A CB -0.523 18.469 19.000 -0.013 0.000 0.818 45 A HN 0.357 nan 8.150 nan 0.000 0.443 46 R N -0.808 119.680 120.500 -0.020 0.000 2.066 46 R HA -0.101 4.238 4.340 -0.001 0.000 0.232 46 R C 2.075 178.369 176.300 -0.011 0.000 1.131 46 R CA 1.620 57.702 56.100 -0.030 0.000 0.955 46 R CB -0.429 29.831 30.300 -0.065 0.000 0.851 46 R HN 0.420 nan 8.270 nan 0.000 0.432 47 L N 1.456 122.683 121.223 0.006 0.000 2.012 47 L HA -0.167 4.172 4.340 -0.001 0.000 0.210 47 L C 2.200 179.082 176.870 0.020 0.000 1.073 47 L CA 2.217 57.067 54.840 0.017 0.000 0.748 47 L CB -0.649 41.428 42.059 0.031 0.000 0.891 47 L HN 0.237 nan 8.230 nan 0.000 0.431 48 E N -0.099 120.112 120.200 0.018 0.000 2.051 48 E HA -0.289 4.060 4.350 -0.001 0.000 0.192 48 E C 2.138 178.746 176.600 0.014 0.000 0.991 48 E CA 1.660 58.070 56.400 0.017 0.000 0.799 48 E CB -0.311 29.398 29.700 0.016 0.000 0.748 48 E HN 0.562 nan 8.360 nan 0.000 0.449 49 E N -0.420 119.785 120.200 0.008 0.000 2.110 49 E HA -0.058 4.291 4.350 -0.001 0.000 0.193 49 E C 1.975 178.583 176.600 0.014 0.000 0.988 49 E CA 1.554 57.958 56.400 0.007 0.000 0.804 49 E CB -0.936 28.763 29.700 -0.001 0.000 0.745 49 E HN 0.348 nan 8.360 nan 0.000 0.458 50 G N -0.195 108.616 108.800 0.019 0.000 2.440 50 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.218 50 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.218 50 G C 1.870 176.791 174.900 0.036 0.000 1.154 50 G CA 1.052 46.172 45.100 0.034 0.000 0.767 50 G HN 0.431 nan 8.290 nan 0.000 0.552 51 C N -0.363 118.957 119.300 0.032 0.000 2.440 51 C HA 0.093 4.552 4.460 -0.001 0.000 0.278 51 C C 2.798 177.803 174.990 0.025 0.000 1.295 51 C CA 0.791 59.828 59.018 0.032 0.000 1.738 51 C CB -0.792 26.966 27.740 0.030 0.000 1.987 51 C HN 0.543 nan 8.230 nan 0.000 0.492 52 R N 0.821 121.332 120.500 0.019 0.000 2.066 52 R HA -0.086 4.253 4.340 -0.001 0.000 0.232 52 R C 2.385 178.693 176.300 0.012 0.000 1.131 52 R CA 1.374 57.482 56.100 0.014 0.000 0.955 52 R CB -0.218 30.089 30.300 0.011 0.000 0.851 52 R HN 0.493 nan 8.270 nan 0.000 0.432 53 R N -0.028 120.480 120.500 0.013 0.000 2.115 53 R HA -0.012 4.327 4.340 -0.001 0.000 0.230 53 R C 1.856 178.161 176.300 0.008 0.000 1.111 53 R CA 0.951 57.056 56.100 0.009 0.000 0.976 53 R CB -0.003 30.304 30.300 0.011 0.000 0.870 53 R HN 0.282 nan 8.270 nan 0.000 0.445 54 L N -0.031 121.202 121.223 0.017 0.000 2.607 54 L HA 0.307 4.646 4.340 -0.001 0.000 0.228 54 L C 0.545 177.427 176.870 0.020 0.000 1.123 54 L CA -0.208 54.642 54.840 0.017 0.000 0.890 54 L CB 0.250 42.327 42.059 0.030 0.000 1.103 54 L HN 0.108 nan 8.230 nan 0.000 0.468 55 A N 1.101 123.931 122.820 0.018 0.000 2.687 55 A HA -0.220 4.100 4.320 -0.001 0.000 0.299 55 A C 0.187 177.786 177.584 0.026 0.000 1.497 55 A CA 0.619 52.667 52.037 0.019 0.000 0.751 55 A CB -2.434 16.575 19.000 0.014 0.000 1.048 55 A HN 0.405 nan 8.150 nan 0.000 0.464 56 I N 1.208 121.796 120.570 0.030 0.000 2.304 56 I HA 0.260 4.429 4.170 -0.001 0.000 0.291 56 I C -1.581 174.554 176.117 0.030 0.000 1.018 56 I CA -2.044 59.278 61.300 0.035 0.000 1.260 56 I CB 1.420 39.447 38.000 0.044 0.000 1.390 56 I HN 0.189 nan 8.210 nan 0.000 0.475 57 P HA 0.115 nan 4.420 nan 0.000 0.225 57 P C -0.601 176.714 177.300 0.025 0.000 1.813 57 P CA -0.296 62.818 63.100 0.024 0.000 1.013 57 P CB 0.179 31.892 31.700 0.022 0.000 1.961 58 L N 1.747 122.986 121.223 0.026 0.000 2.292 58 L HA 0.397 4.736 4.340 -0.001 0.000 0.284 58 L C 0.131 177.016 176.870 0.024 0.000 1.065 58 L CA -0.176 54.680 54.840 0.027 0.000 0.806 58 L CB 0.720 42.797 42.059 0.030 0.000 1.175 58 L HN -0.081 nan 8.230 nan 0.000 0.431 59 D N 2.905 123.319 120.400 0.024 0.000 2.435 59 D HA 0.077 4.716 4.640 -0.001 0.000 0.230 59 D C 0.734 177.050 176.300 0.026 0.000 1.215 59 D CA 0.166 54.180 54.000 0.023 0.000 0.947 59 D CB 0.831 41.644 40.800 0.022 0.000 1.048 59 D HN 0.734 nan 8.370 nan 0.000 0.512 60 T N 1.957 116.526 114.554 0.026 0.000 2.904 60 T HA -0.065 4.285 4.350 -0.001 0.000 0.267 60 T C 1.851 176.568 174.700 0.030 0.000 1.059 60 T CA 1.154 63.271 62.100 0.028 0.000 1.137 60 T CB 0.080 68.963 68.868 0.026 0.000 0.879 60 T HN 0.505 nan 8.240 nan 0.000 0.467 61 A N 1.679 124.515 122.820 0.027 0.000 1.865 61 A HA 0.089 4.408 4.320 -0.001 0.000 0.217 61 A C 2.649 180.252 177.584 0.033 0.000 1.191 61 A CA 1.908 53.961 52.037 0.028 0.000 0.623 61 A CB -1.175 17.840 19.000 0.024 0.000 0.826 61 A HN 0.502 nan 8.150 nan 0.000 0.444 62 A N -0.390 122.449 122.820 0.032 0.000 1.930 62 A HA -0.035 4.284 4.320 -0.001 0.000 0.217 62 A C 2.149 179.762 177.584 0.049 0.000 1.175 62 A CA 1.473 53.533 52.037 0.037 0.000 0.627 62 A CB -0.584 18.435 19.000 0.031 0.000 0.815 62 A HN 0.590 nan 8.150 nan 0.000 0.443 63 L N -0.068 121.182 121.223 0.045 0.000 2.043 63 L HA -0.224 4.115 4.340 -0.001 0.000 0.212 63 L C 2.478 179.382 176.870 0.056 0.000 1.075 63 L CA 2.566 57.436 54.840 0.050 0.000 0.752 63 L CB -0.836 41.245 42.059 0.038 0.000 0.891 63 L HN 0.571 nan 8.230 nan 0.000 0.432 64 R N -0.493 120.037 120.500 0.049 0.000 2.094 64 R HA -0.226 4.114 4.340 -0.001 0.000 0.239 64 R C 2.229 178.569 176.300 0.066 0.000 1.137 64 R CA 2.082 58.212 56.100 0.051 0.000 0.943 64 R CB -0.121 30.205 30.300 0.044 0.000 0.850 64 R HN 0.547 nan 8.270 nan 0.000 0.433 65 Q N 0.241 120.082 119.800 0.068 0.000 2.124 65 Q HA -0.218 4.121 4.340 -0.001 0.000 0.202 65 Q C 1.876 177.953 176.000 0.129 0.000 0.977 65 Q CA 1.750 57.602 55.803 0.083 0.000 0.850 65 Q CB -0.286 28.492 28.738 0.067 0.000 0.901 65 Q HN 0.586 nan 8.270 nan 0.000 0.429 66 E N 0.382 120.671 120.200 0.149 0.000 2.072 66 E HA -0.159 4.190 4.350 -0.001 0.000 0.191 66 E C 1.962 178.730 176.600 0.281 0.000 0.985 66 E CA 0.476 57.030 56.400 0.256 0.000 0.801 66 E CB 0.023 29.854 29.700 0.217 0.000 0.750 66 E HN 0.183 nan 8.360 nan 0.000 0.452 67 L N 0.811 122.122 121.223 0.147 0.000 2.056 67 L HA -0.111 4.228 4.340 -0.001 0.000 0.207 67 L C 2.064 179.001 176.870 0.113 0.000 1.078 67 L CA 1.493 56.385 54.840 0.087 0.000 0.749 67 L CB -0.410 41.667 42.059 0.030 0.000 0.901 67 L HN 0.220 nan 8.230 nan 0.000 0.433 68 L N -0.504 120.780 121.223 0.103 0.000 2.046 68 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 68 L C 2.683 179.613 176.870 0.101 0.000 1.077 68 L CA 1.268 56.158 54.840 0.084 0.000 0.747 68 L CB -0.958 41.143 42.059 0.070 0.000 0.896 68 L HN 0.399 nan 8.230 nan 0.000 0.432 69 A N -0.297 122.623 122.820 0.167 0.000 1.902 69 A HA -0.267 4.052 4.320 -0.001 0.000 0.217 69 A C 2.179 179.858 177.584 0.157 0.000 1.181 69 A CA 1.487 53.650 52.037 0.210 0.000 0.623 69 A CB -0.852 18.353 19.000 0.341 0.000 0.818 69 A HN 0.396 nan 8.150 nan 0.000 0.443 70 F N 0.432 120.309 119.950 -0.121 0.000 2.126 70 F HA -0.250 4.276 4.527 -0.001 0.000 0.299 70 F C 2.401 178.007 175.800 -0.324 0.000 1.096 70 F CA 1.879 59.520 58.000 -0.599 0.000 1.255 70 F CB -0.436 38.041 39.000 -0.872 0.000 0.997 70 F HN 0.301 nan 8.300 nan 0.000 0.479 71 C N 0.195 119.479 119.300 -0.027 0.000 2.450 71 C HA 0.015 4.474 4.460 -0.001 0.000 0.279 71 C C 3.122 178.039 174.990 -0.121 0.000 1.335 71 C CA 0.889 59.864 59.018 -0.072 0.000 1.749 71 C CB -1.783 25.960 27.740 0.005 0.000 1.963 71 C HN 0.622 nan 8.230 nan 0.000 0.501 72 A N 0.652 123.427 122.820 -0.076 0.000 1.930 72 A HA 0.113 4.432 4.320 -0.001 0.000 0.217 72 A C 2.359 179.880 177.584 -0.106 0.000 1.175 72 A CA 1.853 53.853 52.037 -0.062 0.000 0.627 72 A CB -0.776 18.217 19.000 -0.011 0.000 0.815 72 A HN 0.542 nan 8.150 nan 0.000 0.443 73 A N -0.597 122.125 122.820 -0.163 0.000 1.933 73 A HA -0.018 4.301 4.320 -0.001 0.000 0.218 73 A C 2.112 179.530 177.584 -0.278 0.000 1.175 73 A CA 1.700 53.617 52.037 -0.200 0.000 0.628 73 A CB -0.517 18.359 19.000 -0.208 0.000 0.814 73 A HN 0.597 nan 8.150 nan 0.000 0.444 74 L N -1.233 119.754 121.223 -0.394 0.000 2.072 74 L HA 0.163 4.503 4.340 -0.001 0.000 0.205 74 L C 2.022 178.780 176.870 -0.188 0.000 1.079 74 L CA 2.337 56.971 54.840 -0.342 0.000 0.752 74 L CB -0.644 41.171 42.059 -0.408 0.000 0.906 74 L HN 0.692 nan 8.230 nan 0.000 0.436 75 G N -1.415 107.296 108.800 -0.149 0.000 3.444 75 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.222 75 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.222 75 G C 0.279 175.129 174.900 -0.083 0.000 1.358 75 G CA 0.414 45.455 45.100 -0.097 0.000 0.880 75 G HN 0.564 nan 8.290 nan 0.000 0.555 76 D N -0.214 120.135 120.400 -0.086 0.000 2.886 76 D HA 0.560 5.199 4.640 -0.001 0.000 0.216 76 D C 0.353 176.612 176.300 -0.069 0.000 1.256 76 D CA 0.972 54.929 54.000 -0.071 0.000 0.844 76 D CB 1.121 41.883 40.800 -0.063 0.000 1.669 76 D HN 1.555 nan 8.370 nan 0.000 0.513 77 G N 0.991 109.757 108.800 -0.056 0.000 2.384 77 G HA2 0.167 4.126 3.960 -0.001 0.000 0.150 77 G HA3 0.167 4.126 3.960 -0.001 0.000 0.150 77 G C -1.703 173.182 174.900 -0.024 0.000 1.269 77 G CA 0.038 45.113 45.100 -0.042 0.000 1.094 77 G HN 0.570 nan 8.290 nan 0.000 0.467 78 V N 1.047 120.955 119.914 -0.010 0.000 2.638 78 V HA 0.765 4.884 4.120 -0.001 0.000 0.306 78 V C 0.220 176.332 176.094 0.031 0.000 1.052 78 V CA -0.021 62.284 62.300 0.008 0.000 0.885 78 V CB 1.300 33.134 31.823 0.019 0.000 0.999 78 V HN 1.808 nan 8.190 nan 0.000 0.424 79 A N 4.387 127.225 122.820 0.031 0.000 2.271 79 A HA 0.703 5.023 4.320 -0.001 0.000 0.317 79 A C -0.334 177.233 177.584 -0.027 0.000 1.245 79 A CA -0.577 51.501 52.037 0.068 0.000 0.857 79 A CB 0.675 19.739 19.000 0.108 0.000 1.175 79 A HN 0.769 nan 8.150 nan 0.000 0.512 80 K N 2.662 123.041 120.400 -0.035 0.000 2.213 80 K HA 0.531 4.851 4.320 -0.001 0.000 0.270 80 K C -1.340 175.208 176.600 -0.087 0.000 1.002 80 K CA -0.587 55.687 56.287 -0.022 0.000 0.868 80 K CB 0.902 33.409 32.500 0.011 0.000 1.093 80 K HN 0.590 nan 8.250 nan 0.000 0.454 81 L N 6.519 127.715 121.223 -0.044 0.000 2.296 81 L HA 0.500 4.839 4.340 -0.001 0.000 0.286 81 L C -1.277 175.623 176.870 0.049 0.000 1.023 81 L CA -0.248 54.556 54.840 -0.059 0.000 0.812 81 L CB 1.031 43.054 42.059 -0.060 0.000 1.223 81 L HN 0.619 nan 8.230 nan 0.000 0.421 82 I N 5.510 126.095 120.570 0.025 0.000 2.404 82 I HA 0.462 4.632 4.170 -0.001 0.000 0.293 82 I C -0.839 175.309 176.117 0.051 0.000 0.992 82 I CA -0.898 60.445 61.300 0.072 0.000 1.149 82 I CB 2.048 40.061 38.000 0.022 0.000 1.315 82 I HN 0.279 nan 8.210 nan 0.000 0.446 83 V N 4.643 124.604 119.914 0.077 0.000 2.448 83 V HA 0.456 4.576 4.120 -0.001 0.000 0.295 83 V C 0.188 176.323 176.094 0.068 0.000 1.025 83 V CA -0.449 61.887 62.300 0.060 0.000 0.859 83 V CB 1.855 33.713 31.823 0.058 0.000 0.988 83 V HN 0.872 nan 8.190 nan 0.000 0.431 84 T N 1.663 116.249 114.554 0.054 0.000 2.940 84 T HA 0.427 4.776 4.350 -0.001 0.000 0.288 84 T C 0.830 175.564 174.700 0.056 0.000 1.033 84 T CA -0.724 61.411 62.100 0.058 0.000 1.033 84 T CB 1.801 70.694 68.868 0.042 0.000 1.079 84 T HN 0.490 nan 8.240 nan 0.000 0.496 85 R N 0.430 120.971 120.500 0.068 0.000 2.241 85 R HA 0.215 4.554 4.340 -0.001 0.000 0.224 85 R C 1.320 177.651 176.300 0.053 0.000 1.101 85 R CA 1.329 57.468 56.100 0.065 0.000 0.995 85 R CB -0.924 29.426 30.300 0.084 0.000 0.870 85 R HN 1.119 nan 8.270 nan 0.000 0.463 86 G N 0.129 108.956 108.800 0.045 0.000 2.451 86 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.208 86 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.208 86 G C -1.283 173.634 174.900 0.028 0.000 1.248 86 G CA -0.546 44.573 45.100 0.031 0.000 0.989 86 G HN 0.210 nan 8.290 nan 0.000 0.559 87 E N 1.034 121.246 120.200 0.021 0.000 2.360 87 E HA 0.448 4.798 4.350 -0.001 0.000 0.269 87 E C 0.781 177.398 176.600 0.027 0.000 1.022 87 E CA 0.655 57.063 56.400 0.014 0.000 0.887 87 E CB 0.948 30.653 29.700 0.008 0.000 0.990 87 E HN 1.083 nan 8.360 nan 0.000 0.426 88 G N 3.014 111.825 108.800 0.018 0.000 2.393 88 G HA2 0.274 4.233 3.960 -0.001 0.000 0.311 88 G HA3 0.274 4.233 3.960 -0.001 0.000 0.311 88 G C 0.917 175.836 174.900 0.031 0.000 1.067 88 G CA -0.397 44.728 45.100 0.041 0.000 1.000 88 G HN 0.415 nan 8.290 nan 0.000 0.422 89 L N 2.758 124.005 121.223 0.039 0.000 1.961 89 L HA 0.278 4.617 4.340 -0.001 0.000 0.209 89 L C 1.910 178.795 176.870 0.024 0.000 1.075 89 L CA 1.302 56.158 54.840 0.026 0.000 0.749 89 L CB -0.456 41.618 42.059 0.025 0.000 0.890 89 L HN 0.389 nan 8.230 nan 0.000 0.433 90 R N -0.500 120.020 120.500 0.033 0.000 1.996 90 R HA 0.445 4.784 4.340 -0.001 0.000 0.120 90 R C 1.013 177.322 176.300 0.015 0.000 1.829 90 R CA 0.143 56.253 56.100 0.016 0.000 1.637 90 R CB -0.783 29.523 30.300 0.010 0.000 1.313 90 R HN 0.489 nan 8.270 nan 0.000 0.487 91 G N -0.646 108.143 108.800 -0.019 0.000 3.271 91 G HA2 0.060 4.019 3.960 -0.001 0.000 0.174 91 G HA3 0.060 4.019 3.960 -0.001 0.000 0.174 91 G C 0.390 175.221 174.900 -0.116 0.000 1.385 91 G CA -0.127 44.902 45.100 -0.117 0.000 0.979 91 G HN 0.345 nan 8.290 nan 0.000 0.610 92 Y N 1.237 121.432 120.300 -0.175 0.000 2.333 92 Y HA 0.236 4.786 4.550 0.000 0.000 0.290 92 Y C 2.325 178.114 175.900 -0.185 0.000 1.144 92 Y CA -0.088 57.779 58.100 -0.390 0.000 1.228 92 Y CB -0.839 37.404 38.460 -0.362 0.000 0.985 92 Y HN 0.297 nan 8.280 nan 0.000 0.542 93 A N 2.446 125.304 122.820 0.063 0.000 2.546 93 A HA 0.135 4.454 4.320 -0.001 0.000 0.243 93 A C -2.136 175.479 177.584 0.051 0.000 1.063 93 A CA -1.132 50.932 52.037 0.044 0.000 0.757 93 A CB -0.604 18.416 19.000 0.034 0.000 0.991 93 A HN 0.026 nan 8.150 nan 0.000 0.503 94 P HA 0.230 nan 4.420 nan 0.000 0.267 94 P C -2.388 174.941 177.300 0.048 0.000 1.209 94 P CA -0.706 62.427 63.100 0.054 0.000 0.763 94 P CB -0.173 31.550 31.700 0.039 0.000 0.816 95 P HA 0.058 nan 4.420 nan 0.000 0.271 95 P C 0.828 178.147 177.300 0.031 0.000 1.233 95 P CA -0.129 62.995 63.100 0.041 0.000 0.789 95 P CB 0.465 32.191 31.700 0.043 0.000 0.951 96 A N 1.185 124.020 122.820 0.025 0.000 1.855 96 A HA -0.147 4.173 4.320 -0.001 0.000 0.215 96 A C 1.416 179.011 177.584 0.019 0.000 1.191 96 A CA 1.685 53.734 52.037 0.020 0.000 0.613 96 A CB -0.804 18.205 19.000 0.016 0.000 0.829 96 A HN 0.590 nan 8.150 nan 0.000 0.442 97 E N -0.427 119.784 120.200 0.019 0.000 3.269 97 E HA 0.546 4.895 4.350 -0.001 0.000 0.221 97 E C -0.254 176.357 176.600 0.020 0.000 1.113 97 E CA 0.057 56.468 56.400 0.017 0.000 1.385 97 E CB -0.097 29.612 29.700 0.014 0.000 1.345 97 E HN 0.486 nan 8.360 nan 0.000 0.435 98 A N 0.727 123.561 122.820 0.025 0.000 2.477 98 A HA 0.344 4.663 4.320 -0.001 0.000 0.246 98 A C 0.258 177.857 177.584 0.025 0.000 1.078 98 A CA -0.075 51.979 52.037 0.028 0.000 0.770 98 A CB 0.700 19.723 19.000 0.037 0.000 1.011 98 A HN 0.309 nan 8.150 nan 0.000 0.494 99 S N 3.805 119.518 115.700 0.023 0.000 2.423 99 S HA 0.542 5.011 4.470 -0.001 0.000 0.317 99 S C -2.568 172.047 174.600 0.024 0.000 1.065 99 S CA -1.588 56.624 58.200 0.020 0.000 1.111 99 S CB 0.060 63.269 63.200 0.015 0.000 0.968 99 S HN 0.519 nan 8.310 nan 0.000 0.474 100 P HA 0.224 nan 4.420 nan 0.000 0.269 100 P C -0.677 176.639 177.300 0.027 0.000 1.209 100 P CA -0.359 62.759 63.100 0.031 0.000 0.776 100 P CB 0.419 32.139 31.700 0.034 0.000 0.876 101 R N 2.798 123.314 120.500 0.028 0.000 2.404 101 R HA 0.393 4.732 4.340 -0.001 0.000 0.291 101 R C 0.258 176.574 176.300 0.026 0.000 1.025 101 R CA -0.388 55.726 56.100 0.024 0.000 0.991 101 R CB 0.502 30.813 30.300 0.019 0.000 1.053 101 R HN 0.469 nan 8.270 nan 0.000 0.479 102 R N 2.732 123.247 120.500 0.026 0.000 2.310 102 R HA 0.448 4.787 4.340 -0.001 0.000 0.316 102 R C -0.302 176.007 176.300 0.015 0.000 1.004 102 R CA -0.374 55.739 56.100 0.022 0.000 0.900 102 R CB 0.817 31.136 30.300 0.032 0.000 1.152 102 R HN 0.438 nan 8.270 nan 0.000 0.513 103 I N 4.205 124.770 120.570 -0.009 0.000 2.354 103 I HA 0.326 4.495 4.170 -0.001 0.000 0.292 103 I C -0.421 175.622 176.117 -0.122 0.000 0.989 103 I CA -0.495 60.788 61.300 -0.029 0.000 1.188 103 I CB 1.341 39.330 38.000 -0.018 0.000 1.342 103 I HN 0.341 nan 8.210 nan 0.000 0.457 104 L N 5.675 126.764 121.223 -0.223 0.000 2.356 104 L HA 0.545 4.885 4.340 -0.001 0.000 0.277 104 L C -0.550 176.025 176.870 -0.492 0.000 0.996 104 L CA -0.178 54.299 54.840 -0.606 0.000 0.822 104 L CB 1.881 43.126 42.059 -1.356 0.000 1.256 104 L HN 0.524 nan 8.230 nan 0.000 0.413 105 S N 1.110 116.638 115.700 -0.286 0.000 2.532 105 S HA 0.739 5.208 4.470 -0.001 0.000 0.299 105 S C -0.054 174.624 174.600 0.131 0.000 1.105 105 S CA -0.654 57.540 58.200 -0.010 0.000 1.018 105 S CB 2.007 65.197 63.200 -0.016 0.000 1.021 105 S HN 0.712 nan 8.310 nan 0.000 0.483 106 G N 1.206 110.159 108.800 0.255 0.000 2.417 106 G HA2 0.675 4.634 3.960 -0.001 0.000 0.334 106 G HA3 0.675 4.634 3.960 -0.001 0.000 0.334 106 G C -0.834 174.090 174.900 0.041 0.000 1.150 106 G CA -0.425 44.769 45.100 0.155 0.000 0.923 106 G HN 0.615 nan 8.290 nan 0.000 0.485 107 S N 0.693 116.400 115.700 0.012 0.000 2.607 107 S HA 0.676 5.145 4.470 -0.001 0.000 0.273 107 S C -2.767 171.818 174.600 -0.025 0.000 1.148 107 S CA -0.659 57.535 58.200 -0.010 0.000 0.833 107 S CB 2.423 65.619 63.200 -0.007 0.000 1.130 107 S HN 0.447 nan 8.310 nan 0.000 0.470 108 P HA 0.252 nan 4.420 nan 0.000 0.272 108 P C -0.628 176.651 177.300 -0.035 0.000 1.240 108 P CA -0.415 62.662 63.100 -0.038 0.000 0.791 108 P CB 0.356 32.031 31.700 -0.042 0.000 0.978 109 R N 1.990 122.470 120.500 -0.033 0.000 2.640 109 R HA 0.119 4.458 4.340 -0.001 0.000 0.270 109 R C -1.628 174.635 176.300 -0.062 0.000 1.024 109 R CA -0.917 55.169 56.100 -0.023 0.000 1.085 109 R CB -0.861 29.434 30.300 -0.008 0.000 0.963 109 R HN 0.487 nan 8.270 nan 0.000 0.426 110 P HA 0.017 nan 4.420 nan 0.000 0.269 110 P C -1.067 176.033 177.300 -0.333 0.000 1.215 110 P CA -0.200 62.735 63.100 -0.276 0.000 0.780 110 P CB 0.712 32.150 31.700 -0.437 0.000 0.898 111 A N 3.092 125.710 122.820 -0.337 0.000 2.650 111 A HA 0.349 4.668 4.320 -0.001 0.000 0.320 111 A C -0.791 176.685 177.584 -0.179 0.000 1.466 111 A CA -0.369 51.556 52.037 -0.185 0.000 1.099 111 A CB -0.941 17.996 19.000 -0.105 0.000 1.136 111 A HN 0.379 nan 8.150 nan 0.000 0.532 112 Y N 2.634 123.044 120.300 0.184 0.000 2.328 112 Y HA 0.436 4.985 4.550 -0.001 0.000 0.337 112 Y C -1.778 174.156 175.900 0.057 0.000 1.008 112 Y CA -2.802 55.437 58.100 0.232 0.000 1.129 112 Y CB 0.583 39.378 38.460 0.558 0.000 1.185 112 Y HN 0.507 nan 8.280 nan 0.000 0.476 113 P HA 0.040 nan 4.420 nan 0.000 0.268 113 P C 0.409 177.654 177.300 -0.092 0.000 1.204 113 P CA -0.127 62.871 63.100 -0.171 0.000 0.768 113 P CB 0.861 32.274 31.700 -0.478 0.000 0.842 114 E N 3.187 123.388 120.200 0.002 0.000 2.268 114 E HA -0.208 4.142 4.350 -0.001 0.000 0.195 114 E C 1.690 178.349 176.600 0.099 0.000 0.995 114 E CA 0.468 56.916 56.400 0.080 0.000 0.836 114 E CB -0.228 29.496 29.700 0.041 0.000 0.763 114 E HN 0.412 nan 8.360 nan 0.000 0.491 115 R N 0.527 121.026 120.500 -0.002 0.000 2.127 115 R HA -0.174 4.165 4.340 -0.001 0.000 0.238 115 R C 1.873 178.214 176.300 0.068 0.000 1.134 115 R CA 1.463 57.581 56.100 0.030 0.000 0.975 115 R CB -0.216 30.076 30.300 -0.012 0.000 0.865 115 R HN 0.281 nan 8.270 nan 0.000 0.447 116 H N -0.827 118.138 119.070 -0.175 0.000 2.387 116 H HA -0.205 4.350 4.556 -0.001 0.000 0.299 116 H C 1.577 176.792 175.328 -0.189 0.000 1.090 116 H CA 1.404 57.144 56.048 -0.515 0.000 1.332 116 H CB -0.550 28.349 29.762 -1.437 0.000 1.386 116 H HN 0.416 nan 8.280 nan 0.000 0.516 117 W N 1.968 123.321 121.300 0.087 0.000 2.407 117 W HA -0.119 4.540 4.660 -0.002 0.000 0.305 117 W C 1.768 178.357 176.519 0.117 0.000 1.196 117 W CA 1.290 58.776 57.345 0.235 0.000 1.311 117 W CB -0.166 29.463 29.460 0.282 0.000 1.135 117 W HN 0.256 nan 8.180 nan 0.000 0.514 118 Q N -0.335 119.725 119.800 0.433 0.000 2.016 118 Q HA -0.218 4.121 4.340 -0.001 0.000 0.200 118 Q C 2.252 178.328 176.000 0.127 0.000 0.978 118 Q CA 1.524 57.496 55.803 0.283 0.000 0.833 118 Q CB -0.248 28.621 28.738 0.218 0.000 0.895 118 Q HN 0.162 nan 8.270 nan 0.000 0.427 119 Q N -1.187 118.668 119.800 0.092 0.000 2.349 119 Q HA 0.204 4.543 4.340 -0.001 0.000 0.209 119 Q C 0.690 176.704 176.000 0.023 0.000 0.920 119 Q CA 0.934 56.766 55.803 0.049 0.000 0.901 119 Q CB 1.333 30.096 28.738 0.041 0.000 1.021 119 Q HN 0.366 nan 8.270 nan 0.000 0.519 120 G N 0.470 109.272 108.800 0.004 0.000 2.592 120 G HA2 -0.073 3.887 3.960 -0.001 0.000 0.684 120 G HA3 -0.073 3.887 3.960 -0.001 0.000 0.684 120 G C -0.642 174.188 174.900 -0.116 0.000 1.291 120 G CA -0.435 44.643 45.100 -0.037 0.000 0.891 120 G HN 0.498 nan 8.290 nan 0.000 0.544 121 V N -2.973 116.856 119.914 -0.142 0.000 3.102 121 V HA 0.953 5.072 4.120 -0.001 0.000 0.312 121 V C 0.132 176.155 176.094 -0.119 0.000 1.135 121 V CA -0.595 61.552 62.300 -0.255 0.000 1.022 121 V CB 1.974 33.515 31.823 -0.469 0.000 1.056 121 V HN 1.372 nan 8.190 nan 0.000 0.436 122 R N 1.815 122.228 120.500 -0.145 0.000 2.346 122 R HA 0.702 5.041 4.340 -0.001 0.000 0.311 122 R C -1.212 175.064 176.300 -0.039 0.000 0.983 122 R CA -0.737 55.317 56.100 -0.078 0.000 0.880 122 R CB 1.343 31.543 30.300 -0.167 0.000 1.100 122 R HN 0.889 nan 8.270 nan 0.000 0.453 123 L N 4.746 125.986 121.223 0.028 0.000 2.334 123 L HA 0.360 4.699 4.340 -0.001 0.000 0.277 123 L C -0.054 176.847 176.870 0.052 0.000 1.075 123 L CA -0.699 54.141 54.840 0.000 0.000 0.804 123 L CB 0.798 42.846 42.059 -0.017 0.000 1.174 123 L HN 0.571 nan 8.230 nan 0.000 0.438 124 F N 2.222 121.949 119.950 -0.371 0.000 2.399 124 F HA 0.442 4.969 4.527 -0.001 0.000 0.342 124 F C 0.468 176.061 175.800 -0.345 0.000 1.106 124 F CA -0.664 56.984 58.000 -0.586 0.000 1.196 124 F CB 1.168 39.379 39.000 -1.315 0.000 1.163 124 F HN 0.479 nan 8.300 nan 0.000 0.547 125 A N 6.321 128.595 122.820 -0.909 0.000 2.650 125 A HA 0.375 4.695 4.320 -0.001 0.000 0.320 125 A C -0.264 177.045 177.584 -0.458 0.000 1.466 125 A CA -0.495 51.233 52.037 -0.515 0.000 1.099 125 A CB -1.294 17.476 19.000 -0.383 0.000 1.136 125 A HN 0.826 nan 8.150 nan 0.000 0.532 126 C N 1.595 120.860 119.300 -0.058 0.000 2.662 126 C HA 0.144 4.604 4.460 -0.001 0.000 0.420 126 C C 1.958 177.000 174.990 0.087 0.000 1.314 126 C CA -0.212 58.924 59.018 0.196 0.000 1.963 126 C CB -0.119 27.777 27.740 0.260 0.000 2.686 126 C HN 0.958 nan 8.230 nan 0.000 0.609 127 R N 0.421 121.006 120.500 0.141 0.000 2.173 127 R HA 0.006 4.345 4.340 -0.001 0.000 0.208 127 R C 0.656 177.006 176.300 0.084 0.000 1.035 127 R CA 0.451 56.602 56.100 0.085 0.000 1.004 127 R CB -0.222 30.134 30.300 0.093 0.000 0.917 127 R HN 0.695 nan 8.270 nan 0.000 0.462 128 T N 2.529 117.155 114.554 0.119 0.000 2.867 128 T HA 0.094 4.443 4.350 -0.001 0.000 0.297 128 T C 0.286 175.033 174.700 0.078 0.000 0.989 128 T CA 0.203 62.362 62.100 0.098 0.000 1.159 128 T CB 0.604 69.546 68.868 0.123 0.000 0.928 128 T HN -0.020 nan 8.240 nan 0.000 0.538 129 R N 2.393 122.924 120.500 0.051 0.000 2.643 129 R HA 0.470 4.809 4.340 -0.001 0.000 0.272 129 R C -0.234 176.090 176.300 0.041 0.000 0.995 129 R CA -0.969 55.152 56.100 0.035 0.000 1.032 129 R CB 0.853 31.156 30.300 0.005 0.000 1.126 129 R HN 0.565 nan 8.270 nan 0.000 0.505 130 L N 2.000 123.246 121.223 0.039 0.000 2.278 130 L HA 0.332 4.671 4.340 -0.001 0.000 0.287 130 L C 0.773 177.664 176.870 0.035 0.000 1.072 130 L CA -0.559 54.309 54.840 0.046 0.000 0.819 130 L CB 1.225 43.312 42.059 0.047 0.000 1.176 130 L HN 0.619 nan 8.230 nan 0.000 0.435 131 A N 3.976 126.818 122.820 0.037 0.000 2.406 131 A HA 0.209 4.529 4.320 -0.001 0.000 0.243 131 A C 0.063 177.672 177.584 0.041 0.000 1.082 131 A CA -0.238 51.816 52.037 0.028 0.000 0.786 131 A CB 0.171 19.187 19.000 0.027 0.000 1.029 131 A HN 0.751 nan 8.150 nan 0.000 0.495 132 E N 0.482 120.708 120.200 0.042 0.000 2.081 132 E HA 0.361 4.710 4.350 -0.001 0.000 0.281 132 E C -0.907 175.715 176.600 0.037 0.000 0.986 132 E CA -0.248 56.183 56.400 0.052 0.000 0.796 132 E CB 1.004 30.754 29.700 0.083 0.000 1.085 132 E HN 0.445 nan 8.360 nan 0.000 0.398 133 Q N 4.706 124.526 119.800 0.032 0.000 2.533 133 Q HA 0.256 4.595 4.340 -0.001 0.000 0.251 133 Q C -2.464 173.545 176.000 0.014 0.000 0.966 133 Q CA -2.230 53.582 55.803 0.015 0.000 0.714 133 Q CB 1.256 29.998 28.738 0.006 0.000 1.284 133 Q HN 0.161 nan 8.270 nan 0.000 0.478 134 P HA -0.111 nan 4.420 nan 0.000 0.219 134 P C 0.720 178.021 177.300 0.001 0.000 1.146 134 P CA 1.052 64.156 63.100 0.007 0.000 0.808 134 P CB 0.267 31.967 31.700 0.001 0.000 0.779 135 L N -1.862 119.354 121.223 -0.011 0.000 2.275 135 L HA -0.083 4.256 4.340 -0.001 0.000 0.215 135 L C 2.109 178.968 176.870 -0.018 0.000 1.119 135 L CA 1.070 55.898 54.840 -0.019 0.000 0.790 135 L CB -0.518 41.520 42.059 -0.036 0.000 0.919 135 L HN -0.008 nan 8.230 nan 0.000 0.443 136 L N -0.973 120.241 121.223 -0.015 0.000 2.609 136 L HA 0.288 4.628 4.340 -0.001 0.000 0.230 136 L C 1.283 178.220 176.870 0.112 0.000 1.087 136 L CA -0.475 54.367 54.840 0.003 0.000 0.874 136 L CB -0.033 41.953 42.059 -0.122 0.000 1.114 136 L HN 0.052 nan 8.230 nan 0.000 0.488 137 A N 0.372 123.234 122.820 0.070 0.000 2.565 137 A HA 0.345 4.664 4.320 -0.001 0.000 0.237 137 A C 1.474 179.089 177.584 0.050 0.000 1.053 137 A CA 0.966 53.042 52.037 0.065 0.000 0.755 137 A CB -0.260 18.760 19.000 0.034 0.000 0.980 137 A HN 0.596 nan 8.150 nan 0.000 0.506 138 G N 1.054 109.875 108.800 0.035 0.000 2.320 138 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.242 138 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.242 138 G C 0.270 175.167 174.900 -0.006 0.000 1.033 138 G CA 0.406 45.507 45.100 0.000 0.000 0.620 138 G HN 0.889 nan 8.290 nan 0.000 0.517 139 L N 0.436 121.690 121.223 0.052 0.000 2.395 139 L HA 0.445 4.784 4.340 -0.001 0.000 0.269 139 L C 0.985 177.825 176.870 -0.050 0.000 1.133 139 L CA -0.338 54.534 54.840 0.052 0.000 0.812 139 L CB 1.109 43.267 42.059 0.164 0.000 1.125 139 L HN 0.101 nan 8.230 nan 0.000 0.452 140 K N 2.309 122.630 120.400 -0.132 0.000 2.363 140 K HA 0.163 4.483 4.320 -0.001 0.000 0.240 140 K C -0.436 176.056 176.600 -0.180 0.000 1.169 140 K CA -0.456 55.625 56.287 -0.343 0.000 1.131 140 K CB -0.133 32.053 32.500 -0.525 0.000 1.771 140 K HN 0.573 nan 8.250 nan 0.000 0.380 141 H N -0.767 118.349 119.070 0.077 0.000 2.499 141 H HA 0.179 4.734 4.556 -0.002 0.000 0.352 141 H C 0.721 176.239 175.328 0.317 0.000 1.237 141 H CA -0.893 55.260 56.048 0.175 0.000 1.343 141 H CB 0.685 30.512 29.762 0.107 0.000 1.578 141 H HN 0.176 nan 8.280 nan 0.000 0.577 142 L N -0.203 121.287 121.223 0.445 0.000 2.599 142 L HA 0.095 4.434 4.340 -0.001 0.000 0.230 142 L C 0.300 177.333 176.870 0.273 0.000 1.141 142 L CA 0.252 55.261 54.840 0.282 0.000 0.877 142 L CB -0.449 41.706 42.059 0.160 0.000 1.009 142 L HN 0.642 nan 8.230 nan 0.000 0.447 143 N N 1.841 120.841 118.700 0.499 0.000 2.739 143 N HA 0.068 4.807 4.740 -0.001 0.000 0.266 143 N C 0.279 175.963 175.510 0.291 0.000 1.168 143 N CA -0.155 53.098 53.050 0.339 0.000 1.055 143 N CB 0.391 39.026 38.487 0.247 0.000 1.393 143 N HN 0.165 nan 8.380 nan 0.000 0.514 144 R N 1.789 122.387 120.500 0.163 0.000 2.652 144 R HA 0.164 4.503 4.340 -0.001 0.000 0.372 144 R C 1.302 177.658 176.300 0.093 0.000 1.104 144 R CA -0.225 55.946 56.100 0.119 0.000 1.072 144 R CB 0.067 30.422 30.300 0.092 0.000 1.367 144 R HN 0.501 nan 8.270 nan 0.000 0.577 145 L N 0.387 121.666 121.223 0.093 0.000 2.201 145 L HA -0.120 4.219 4.340 -0.001 0.000 0.212 145 L C 1.864 178.781 176.870 0.078 0.000 1.105 145 L CA 1.439 56.322 54.840 0.071 0.000 0.775 145 L CB 0.012 42.110 42.059 0.065 0.000 0.913 145 L HN 0.239 nan 8.230 nan 0.000 0.440 146 E N -0.544 119.711 120.200 0.092 0.000 2.106 146 E HA -0.259 4.091 4.350 -0.001 0.000 0.192 146 E C 2.159 178.822 176.600 0.107 0.000 0.984 146 E CA 0.976 57.432 56.400 0.093 0.000 0.806 146 E CB 0.052 29.810 29.700 0.096 0.000 0.750 146 E HN 0.453 nan 8.360 nan 0.000 0.458 147 Q N 0.108 119.977 119.800 0.114 0.000 2.119 147 Q HA -0.102 4.238 4.340 -0.001 0.000 0.201 147 Q C 2.205 178.274 176.000 0.114 0.000 0.972 147 Q CA 0.858 56.744 55.803 0.137 0.000 0.847 147 Q CB -0.137 28.692 28.738 0.153 0.000 0.903 147 Q HN 0.106 nan 8.270 nan 0.000 0.433 148 V N 0.287 120.247 119.914 0.077 0.000 2.295 148 V HA -0.244 3.875 4.120 -0.001 0.000 0.246 148 V C 2.029 178.147 176.094 0.039 0.000 1.049 148 V CA 1.578 63.902 62.300 0.040 0.000 1.024 148 V CB -0.496 31.342 31.823 0.025 0.000 0.648 148 V HN 0.326 nan 8.190 nan 0.000 0.447 149 L N -0.034 121.224 121.223 0.059 0.000 2.093 149 L HA -0.107 4.233 4.340 -0.001 0.000 0.208 149 L C 2.663 179.590 176.870 0.094 0.000 1.085 149 L CA 1.462 56.340 54.840 0.063 0.000 0.755 149 L CB -0.721 41.380 42.059 0.069 0.000 0.904 149 L HN 0.342 nan 8.230 nan 0.000 0.435 150 A N 0.006 122.907 122.820 0.134 0.000 1.930 150 A HA -0.212 4.108 4.320 -0.001 0.000 0.217 150 A C 2.350 180.078 177.584 0.241 0.000 1.175 150 A CA 1.543 53.712 52.037 0.221 0.000 0.627 150 A CB -0.407 18.744 19.000 0.251 0.000 0.815 150 A HN 0.266 nan 8.150 nan 0.000 0.443 151 R N 0.337 120.901 120.500 0.106 0.000 2.115 151 R HA 0.071 4.410 4.340 -0.001 0.000 0.230 151 R C 1.891 177.998 176.300 -0.321 0.000 1.111 151 R CA 1.546 57.561 56.100 -0.142 0.000 0.976 151 R CB -0.803 29.448 30.300 -0.083 0.000 0.870 151 R HN 0.362 nan 8.270 nan 0.000 0.445 152 A N 0.425 123.169 122.820 -0.127 0.000 2.172 152 A HA -0.081 4.239 4.320 -0.001 0.000 0.216 152 A C 1.565 179.087 177.584 -0.104 0.000 1.154 152 A CA 1.177 53.137 52.037 -0.127 0.000 0.701 152 A CB -0.399 18.570 19.000 -0.051 0.000 0.789 152 A HN 0.525 nan 8.150 nan 0.000 0.465 153 E N -1.810 118.376 120.200 -0.023 0.000 2.347 153 E HA -0.016 4.334 4.350 -0.001 0.000 0.196 153 E C 0.177 176.668 176.600 -0.183 0.000 1.008 153 E CA 0.619 57.037 56.400 0.030 0.000 0.852 153 E CB 0.020 29.876 29.700 0.260 0.000 0.783 153 E HN 0.906 nan 8.360 nan 0.000 0.505 154 W N -0.959 120.044 121.300 -0.496 0.000 3.217 154 W HA 0.371 5.031 4.660 -0.000 0.000 0.323 154 W C -0.304 176.074 176.519 -0.234 0.000 1.216 154 W CA -0.600 56.413 57.345 -0.554 0.000 1.194 154 W CB 0.638 29.430 29.460 -1.112 0.000 1.397 154 W HN -0.230 nan 8.180 nan 0.000 0.537 155 S N 0.130 115.700 115.700 -0.218 0.000 3.009 155 S HA 0.140 4.610 4.470 -0.001 0.000 0.254 155 S C -0.488 174.107 174.600 -0.008 0.000 1.004 155 S CA -0.319 57.749 58.200 -0.221 0.000 1.119 155 S CB -0.676 62.436 63.200 -0.147 0.000 1.075 155 S HN 0.620 nan 8.310 nan 0.000 0.618 156 D N 0.818 121.329 120.400 0.184 0.000 2.277 156 D HA 0.531 5.170 4.640 -0.001 0.000 0.250 156 D C 0.761 177.253 176.300 0.320 0.000 1.032 156 D CA -0.556 53.591 54.000 0.245 0.000 0.947 156 D CB 1.900 42.874 40.800 0.290 0.000 1.159 156 D HN 0.096 nan 8.370 nan 0.000 0.460 157 A N 0.865 123.817 122.820 0.221 0.000 2.238 157 A HA 0.220 4.539 4.320 -0.001 0.000 0.208 157 A C 1.774 179.468 177.584 0.182 0.000 1.177 157 A CA 0.671 52.831 52.037 0.204 0.000 0.804 157 A CB -0.445 18.633 19.000 0.131 0.000 0.823 157 A HN 0.713 nan 8.150 nan 0.000 0.482 158 G N -1.344 107.553 108.800 0.162 0.000 2.880 158 G HA2 0.228 4.187 3.960 -0.001 0.000 0.209 158 G HA3 0.228 4.187 3.960 -0.001 0.000 0.209 158 G C 0.132 174.895 174.900 -0.229 0.000 1.157 158 G CA 0.081 45.167 45.100 -0.022 0.000 0.779 158 G HN 0.626 nan 8.290 nan 0.000 0.539 159 H N -1.040 118.102 119.070 0.120 0.000 2.589 159 H HA 0.569 5.125 4.556 -0.001 0.000 0.335 159 H C 0.840 176.256 175.328 0.147 0.000 1.019 159 H CA -0.048 55.997 56.048 -0.006 0.000 1.213 159 H CB 2.117 31.698 29.762 -0.302 0.000 1.472 159 H HN 0.018 nan 8.280 nan 0.000 0.508 160 A N 2.286 125.138 122.820 0.055 0.000 2.072 160 A HA 0.060 4.380 4.320 -0.001 0.000 0.216 160 A C 0.746 178.598 177.584 0.446 0.000 1.156 160 A CA 0.975 53.041 52.037 0.047 0.000 0.701 160 A CB 0.340 18.826 19.000 -0.857 0.000 0.816 160 A HN 0.572 nan 8.150 nan 0.000 0.458 161 E N -2.399 117.963 120.200 0.270 0.000 2.437 161 E HA 0.519 4.868 4.350 -0.001 0.000 0.280 161 E C -1.115 175.392 176.600 -0.155 0.000 1.044 161 E CA -0.148 56.395 56.400 0.238 0.000 0.826 161 E CB 1.718 31.439 29.700 0.035 0.000 1.358 161 E HN 0.193 nan 8.360 nan 0.000 0.459 162 G N 0.716 109.458 108.800 -0.096 0.000 2.495 162 G HA2 0.530 4.490 3.960 -0.001 0.000 0.318 162 G HA3 0.530 4.490 3.960 -0.001 0.000 0.318 162 G C -1.365 173.515 174.900 -0.034 0.000 1.257 162 G CA -0.525 44.434 45.100 -0.236 0.000 0.962 162 G HN 0.221 nan 8.290 nan 0.000 0.483 163 L N 2.073 123.266 121.223 -0.050 0.000 2.290 163 L HA 0.640 4.979 4.340 -0.001 0.000 0.284 163 L C 0.123 176.999 176.870 0.009 0.000 1.078 163 L CA -0.234 54.586 54.840 -0.033 0.000 0.815 163 L CB 0.828 42.855 42.059 -0.053 0.000 1.162 163 L HN 0.431 nan 8.230 nan 0.000 0.435 164 M N 6.464 126.073 119.600 0.015 0.000 2.227 164 M HA 0.416 4.895 4.480 -0.001 0.000 0.335 164 M C -0.870 175.436 176.300 0.011 0.000 1.053 164 M CA -0.453 54.868 55.300 0.036 0.000 0.973 164 M CB 1.493 34.130 32.600 0.061 0.000 1.623 164 M HN 0.483 nan 8.290 nan 0.000 0.434 165 L N 1.580 122.811 121.223 0.014 0.000 2.387 165 L HA 0.438 4.777 4.340 -0.001 0.000 0.266 165 L C 0.211 177.091 176.870 0.017 0.000 1.059 165 L CA -0.993 53.851 54.840 0.008 0.000 0.801 165 L CB 0.903 42.964 42.059 0.004 0.000 1.223 165 L HN 0.649 nan 8.230 nan 0.000 0.456 166 D N 0.020 120.432 120.400 0.020 0.000 2.447 166 D HA 0.086 4.725 4.640 -0.001 0.000 0.265 166 D C 0.920 177.219 176.300 -0.002 0.000 1.250 166 D CA -0.510 53.506 54.000 0.026 0.000 1.046 166 D CB 0.641 41.472 40.800 0.052 0.000 1.095 166 D HN 0.290 nan 8.370 nan 0.000 0.555 167 V N -2.912 116.978 119.914 -0.041 0.000 3.305 167 V HA 0.007 4.127 4.120 -0.001 0.000 0.269 167 V C 0.753 176.652 176.094 -0.326 0.000 1.157 167 V CA 1.130 63.331 62.300 -0.165 0.000 1.157 167 V CB -1.547 30.153 31.823 -0.205 0.000 0.772 167 V HN 0.523 nan 8.190 nan 0.000 0.498 168 H N 0.293 119.365 119.070 0.003 0.000 2.487 168 H HA 0.449 5.004 4.556 -0.001 0.000 0.290 168 H C 0.403 175.729 175.328 -0.003 0.000 1.081 168 H CA 0.076 56.124 56.048 -0.000 0.000 1.116 168 H CB 0.236 29.997 29.762 -0.003 0.000 1.560 168 H HN 0.502 nan 8.280 nan 0.000 0.548 169 E N -0.440 119.793 120.200 0.054 0.000 3.413 169 E HA -0.214 4.135 4.350 -0.001 0.000 0.300 169 E C -0.346 176.272 176.600 0.029 0.000 0.891 169 E CA 0.262 56.680 56.400 0.031 0.000 1.050 169 E CB -1.160 28.555 29.700 0.025 0.000 1.534 169 E HN 0.502 nan 8.360 nan 0.000 0.436 170 R N 0.208 120.733 120.500 0.041 0.000 2.539 170 R HA 0.380 4.719 4.340 -0.001 0.000 0.275 170 R C 0.020 176.318 176.300 -0.004 0.000 1.077 170 R CA -0.478 55.633 56.100 0.017 0.000 1.097 170 R CB 0.897 31.210 30.300 0.022 0.000 1.018 170 R HN -0.113 nan 8.270 nan 0.000 0.483 171 V N 3.963 123.862 119.914 -0.026 0.000 2.470 171 V HA -0.005 4.114 4.120 -0.001 0.000 0.276 171 V C 0.951 177.014 176.094 -0.051 0.000 1.040 171 V CA 0.223 62.496 62.300 -0.045 0.000 1.008 171 V CB 1.201 32.981 31.823 -0.070 0.000 0.990 171 V HN 0.677 nan 8.190 nan 0.000 0.477 172 V N 4.114 124.001 119.914 -0.045 0.000 2.870 172 V HA 0.286 4.405 4.120 -0.001 0.000 0.232 172 V C 0.452 176.506 176.094 -0.067 0.000 1.161 172 V CA 0.930 63.203 62.300 -0.045 0.000 1.204 172 V CB 0.490 32.302 31.823 -0.018 0.000 1.003 172 V HN 1.032 nan 8.190 nan 0.000 0.499 173 E N -0.999 119.167 120.200 -0.058 0.000 2.402 173 E HA 0.522 4.871 4.350 -0.001 0.000 0.270 173 E C -0.202 176.363 176.600 -0.058 0.000 1.131 173 E CA -0.332 56.025 56.400 -0.072 0.000 0.884 173 E CB 0.867 30.532 29.700 -0.058 0.000 1.564 173 E HN 0.214 nan 8.360 nan 0.000 0.456 174 G N -0.278 108.477 108.800 -0.075 0.000 2.543 174 G HA2 0.347 4.306 3.960 -0.001 0.000 0.290 174 G HA3 0.347 4.306 3.960 -0.001 0.000 0.290 174 G C 0.674 175.568 174.900 -0.010 0.000 1.310 174 G CA -0.198 44.856 45.100 -0.076 0.000 1.025 174 G HN 0.297 nan 8.290 nan 0.000 0.502 175 V N -0.478 119.464 119.914 0.046 0.000 2.515 175 V HA -0.020 4.099 4.120 -0.001 0.000 0.250 175 V C 1.465 177.715 176.094 0.260 0.000 1.058 175 V CA 1.969 64.399 62.300 0.216 0.000 1.064 175 V CB -0.874 31.223 31.823 0.457 0.000 0.675 175 V HN 0.682 nan 8.190 nan 0.000 0.461 176 F N -0.584 119.486 119.950 0.199 0.000 2.815 176 F HA 0.664 5.190 4.527 -0.001 0.000 0.323 176 F C 0.107 175.961 175.800 0.091 0.000 1.151 176 F CA -0.428 57.668 58.000 0.161 0.000 1.191 176 F CB -0.286 38.843 39.000 0.215 0.000 1.069 176 F HN 0.062 nan 8.300 nan 0.000 0.514 177 S N -0.770 114.866 115.700 -0.107 0.000 2.588 177 S HA 0.540 5.010 4.470 -0.001 0.000 0.269 177 S C -1.458 173.067 174.600 -0.125 0.000 1.157 177 S CA -1.019 57.094 58.200 -0.146 0.000 0.824 177 S CB 1.366 64.493 63.200 -0.122 0.000 1.126 177 S HN 0.225 nan 8.310 nan 0.000 0.464 178 N N -0.131 118.484 118.700 -0.141 0.000 2.495 178 N HA 0.663 5.402 4.740 -0.001 0.000 0.280 178 N C -1.128 174.281 175.510 -0.170 0.000 1.168 178 N CA -0.761 52.205 53.050 -0.140 0.000 0.978 178 N CB 1.116 39.516 38.487 -0.145 0.000 1.191 178 N HN 0.662 nan 8.380 nan 0.000 0.497 179 L N 1.699 122.799 121.223 -0.205 0.000 2.322 179 L HA 0.582 4.921 4.340 -0.001 0.000 0.281 179 L C -1.585 175.047 176.870 -0.397 0.000 1.014 179 L CA -0.504 54.160 54.840 -0.294 0.000 0.815 179 L CB 0.685 42.599 42.059 -0.241 0.000 1.247 179 L HN 0.391 nan 8.230 nan 0.000 0.421 180 L N 5.196 126.018 121.223 -0.668 0.000 2.333 180 L HA 0.658 4.997 4.340 -0.001 0.000 0.263 180 L C -1.032 175.396 176.870 -0.737 0.000 1.014 180 L CA -0.942 53.457 54.840 -0.736 0.000 0.820 180 L CB 2.096 43.559 42.059 -0.993 0.000 1.352 180 L HN 0.577 nan 8.230 nan 0.000 0.421 181 L N -0.002 120.949 121.223 -0.454 0.000 2.397 181 L HA 0.888 5.227 4.340 -0.001 0.000 0.251 181 L C -1.091 175.674 176.870 -0.175 0.000 1.064 181 L CA -0.845 53.793 54.840 -0.336 0.000 0.859 181 L CB 1.776 43.652 42.059 -0.306 0.000 1.468 181 L HN 0.172 nan 8.230 nan 0.000 0.411 182 V N 1.534 121.387 119.914 -0.101 0.000 2.531 182 V HA 0.703 4.822 4.120 -0.001 0.000 0.301 182 V C -1.074 175.006 176.094 -0.022 0.000 1.034 182 V CA -0.318 61.963 62.300 -0.031 0.000 0.865 182 V CB 1.620 33.456 31.823 0.022 0.000 0.995 182 V HN 0.746 nan 8.190 nan 0.000 0.424 183 L N 4.119 125.332 121.223 -0.016 0.000 2.404 183 L HA 0.668 5.007 4.340 -0.001 0.000 0.272 183 L C -0.207 176.663 176.870 0.001 0.000 0.980 183 L CA 0.222 55.060 54.840 -0.003 0.000 0.836 183 L CB 1.422 43.474 42.059 -0.012 0.000 1.238 183 L HN 0.709 nan 8.230 nan 0.000 0.408 184 D N 4.489 124.895 120.400 0.009 0.000 2.708 184 D HA -0.198 4.441 4.640 -0.001 0.000 0.236 184 D C 1.090 177.392 176.300 0.003 0.000 1.146 184 D CA 1.571 55.575 54.000 0.007 0.000 0.662 184 D CB -1.109 39.694 40.800 0.004 0.000 1.059 184 D HN 1.280 nan 8.370 nan 0.000 0.428 185 G N -1.463 107.340 108.800 0.005 0.000 2.179 185 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.260 185 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.260 185 G C 0.448 175.348 174.900 0.000 0.000 0.977 185 G CA 0.641 45.743 45.100 0.004 0.000 0.641 185 G HN 0.535 nan 8.290 nan 0.000 0.533 186 T N 0.960 115.512 114.554 -0.004 0.000 2.795 186 T HA 0.561 4.910 4.350 -0.001 0.000 0.282 186 T C -0.074 174.618 174.700 -0.013 0.000 0.980 186 T CA -0.408 61.686 62.100 -0.010 0.000 1.012 186 T CB 2.082 70.940 68.868 -0.016 0.000 0.936 186 T HN 0.536 nan 8.240 nan 0.000 0.457 187 L N 5.455 126.672 121.223 -0.010 0.000 2.281 187 L HA 0.500 4.839 4.340 -0.001 0.000 0.285 187 L C -0.801 176.041 176.870 -0.047 0.000 1.074 187 L CA -0.044 54.787 54.840 -0.014 0.000 0.817 187 L CB 0.388 42.456 42.059 0.015 0.000 1.168 187 L HN 0.404 nan 8.230 nan 0.000 0.434 188 V N 5.548 125.412 119.914 -0.082 0.000 2.417 188 V HA 0.773 4.892 4.120 -0.001 0.000 0.291 188 V C 0.206 176.217 176.094 -0.138 0.000 1.024 188 V CA -0.451 61.792 62.300 -0.096 0.000 0.861 188 V CB 1.187 32.954 31.823 -0.093 0.000 0.985 188 V HN 0.955 nan 8.190 nan 0.000 0.436 189 A N 7.095 129.845 122.820 -0.117 0.000 2.303 189 A HA 0.858 5.177 4.320 -0.001 0.000 0.320 189 A C -2.754 174.764 177.584 -0.110 0.000 1.192 189 A CA -1.963 49.993 52.037 -0.136 0.000 0.821 189 A CB 1.032 19.963 19.000 -0.116 0.000 1.188 189 A HN 0.634 nan 8.150 nan 0.000 0.492 190 P HA -0.032 nan 4.420 nan 0.000 0.264 190 P C -0.539 176.718 177.300 -0.072 0.000 1.183 190 P CA 0.278 63.324 63.100 -0.091 0.000 0.763 190 P CB 0.469 32.111 31.700 -0.098 0.000 0.807 191 D N 2.919 123.287 120.400 -0.055 0.000 2.383 191 D HA 0.021 4.661 4.640 -0.001 0.000 0.252 191 D C 0.381 176.660 176.300 -0.035 0.000 1.166 191 D CA 0.277 54.251 54.000 -0.043 0.000 0.879 191 D CB 0.393 41.172 40.800 -0.036 0.000 1.164 191 D HN 0.286 nan 8.370 nan 0.000 0.462 192 L N 4.640 125.843 121.223 -0.033 0.000 2.791 192 L HA 0.197 4.536 4.340 -0.001 0.000 0.239 192 L C 2.042 178.905 176.870 -0.011 0.000 1.203 192 L CA -0.260 54.565 54.840 -0.024 0.000 1.002 192 L CB -0.090 41.949 42.059 -0.033 0.000 1.295 192 L HN 0.361 nan 8.230 nan 0.000 0.504 193 R N -0.196 120.298 120.500 -0.011 0.000 2.276 193 R HA -0.007 4.332 4.340 -0.001 0.000 0.203 193 R C 1.618 177.921 176.300 0.004 0.000 1.017 193 R CA 0.686 56.782 56.100 -0.006 0.000 1.010 193 R CB -0.051 30.242 30.300 -0.011 0.000 0.900 193 R HN 0.328 nan 8.270 nan 0.000 0.469 194 R N 0.057 120.563 120.500 0.010 0.000 2.250 194 R HA 0.223 4.563 4.340 -0.001 0.000 0.194 194 R C 0.286 176.607 176.300 0.034 0.000 0.927 194 R CA 0.619 56.732 56.100 0.022 0.000 1.052 194 R CB 0.918 31.236 30.300 0.030 0.000 1.055 194 R HN 0.397 nan 8.270 nan 0.000 0.537 195 C N -2.618 116.700 119.300 0.031 0.000 3.231 195 C HA 0.816 5.276 4.460 -0.001 0.000 0.343 195 C C 0.034 175.040 174.990 0.027 0.000 1.349 195 C CA -0.448 58.596 59.018 0.044 0.000 1.209 195 C CB 1.168 28.937 27.740 0.049 0.000 1.475 195 C HN 0.655 nan 8.230 nan 0.000 0.460 196 G N -0.451 108.368 108.800 0.031 0.000 2.603 196 G HA2 0.410 4.369 3.960 -0.001 0.000 0.686 196 G HA3 0.410 4.369 3.960 -0.001 0.000 0.686 196 G C -1.458 173.434 174.900 -0.013 0.000 1.286 196 G CA -0.252 44.851 45.100 0.004 0.000 0.871 196 G HN 2.033 nan 8.290 nan 0.000 0.568 197 V N 0.657 120.546 119.914 -0.041 0.000 2.448 197 V HA 0.713 4.832 4.120 -0.001 0.000 0.295 197 V C 0.919 176.967 176.094 -0.077 0.000 1.025 197 V CA -0.028 62.230 62.300 -0.071 0.000 0.859 197 V CB 1.547 33.308 31.823 -0.103 0.000 0.988 197 V HN 2.085 nan 8.190 nan 0.000 0.431 198 A N 4.130 126.905 122.820 -0.076 0.000 2.544 198 A HA 0.580 4.900 4.320 -0.001 0.000 0.301 198 A C 0.930 178.451 177.584 -0.105 0.000 1.368 198 A CA 0.256 52.245 52.037 -0.081 0.000 1.045 198 A CB -0.504 18.457 19.000 -0.064 0.000 1.129 198 A HN 1.097 nan 8.150 nan 0.000 0.540 199 G N 1.034 109.766 108.800 -0.114 0.000 2.491 199 G HA2 0.320 4.279 3.960 -0.001 0.000 0.238 199 G HA3 0.320 4.279 3.960 -0.001 0.000 0.238 199 G C 0.997 175.806 174.900 -0.152 0.000 1.277 199 G CA -0.175 44.843 45.100 -0.137 0.000 0.851 199 G HN 0.540 nan 8.290 nan 0.000 0.573 200 V N 2.566 122.360 119.914 -0.201 0.000 2.343 200 V HA -0.202 3.917 4.120 -0.001 0.000 0.247 200 V C 2.725 178.715 176.094 -0.174 0.000 1.051 200 V CA 2.300 64.449 62.300 -0.251 0.000 1.036 200 V CB -0.475 31.044 31.823 -0.506 0.000 0.654 200 V HN 0.755 nan 8.190 nan 0.000 0.451 201 M N 0.115 119.621 119.600 -0.157 0.000 2.200 201 M HA -0.082 4.398 4.480 -0.001 0.000 0.265 201 M C 2.169 178.405 176.300 -0.107 0.000 1.066 201 M CA 1.693 56.914 55.300 -0.131 0.000 1.127 201 M CB -0.750 31.744 32.600 -0.176 0.000 1.379 201 M HN 0.208 nan 8.290 nan 0.000 0.420 202 R N -0.183 120.251 120.500 -0.111 0.000 2.091 202 R HA -0.136 4.203 4.340 -0.001 0.000 0.238 202 R C 1.929 178.187 176.300 -0.070 0.000 1.136 202 R CA 1.776 57.825 56.100 -0.084 0.000 0.959 202 R CB -0.516 29.722 30.300 -0.104 0.000 0.856 202 R HN 0.452 nan 8.270 nan 0.000 0.437 203 A N 0.758 123.529 122.820 -0.082 0.000 1.898 203 A HA -0.193 4.126 4.320 -0.001 0.000 0.216 203 A C 1.995 179.547 177.584 -0.053 0.000 1.181 203 A CA 1.629 53.626 52.037 -0.067 0.000 0.620 203 A CB -0.551 18.403 19.000 -0.077 0.000 0.819 203 A HN 0.516 nan 8.150 nan 0.000 0.442 204 E N 0.320 120.484 120.200 -0.060 0.000 2.058 204 E HA -0.170 4.180 4.350 -0.001 0.000 0.194 204 E C 1.817 178.396 176.600 -0.036 0.000 0.997 204 E CA 1.613 57.988 56.400 -0.043 0.000 0.801 204 E CB -0.388 29.287 29.700 -0.042 0.000 0.746 204 E HN 0.601 nan 8.360 nan 0.000 0.450 205 L N -0.215 120.985 121.223 -0.037 0.000 2.109 205 L HA -0.086 4.253 4.340 -0.001 0.000 0.207 205 L C 2.531 179.399 176.870 -0.002 0.000 1.086 205 L CA 0.607 55.436 54.840 -0.019 0.000 0.760 205 L CB -0.401 41.669 42.059 0.019 0.000 0.910 205 L HN 0.196 nan 8.230 nan 0.000 0.437 206 L N -0.286 120.931 121.223 -0.010 0.000 2.042 206 L HA -0.229 4.110 4.340 -0.001 0.000 0.210 206 L C 2.554 179.415 176.870 -0.015 0.000 1.076 206 L CA 1.451 56.283 54.840 -0.014 0.000 0.749 206 L CB -0.473 41.569 42.059 -0.028 0.000 0.893 206 L HN 0.304 nan 8.230 nan 0.000 0.432 207 E N -0.382 119.807 120.200 -0.019 0.000 2.107 207 E HA -0.162 4.187 4.350 -0.001 0.000 0.191 207 E C 2.360 178.953 176.600 -0.012 0.000 0.982 207 E CA 0.637 57.028 56.400 -0.016 0.000 0.809 207 E CB 0.027 29.717 29.700 -0.017 0.000 0.756 207 E HN 0.423 nan 8.360 nan 0.000 0.459 208 R N 0.595 121.087 120.500 -0.014 0.000 2.073 208 R HA -0.091 4.249 4.340 -0.001 0.000 0.234 208 R C 2.395 178.687 176.300 -0.013 0.000 1.134 208 R CA 1.210 57.302 56.100 -0.014 0.000 0.952 208 R CB -0.280 30.007 30.300 -0.021 0.000 0.850 208 R HN 0.084 nan 8.270 nan 0.000 0.433 209 A N 1.216 124.029 122.820 -0.011 0.000 1.877 209 A HA -0.229 4.090 4.320 -0.001 0.000 0.216 209 A C 2.063 179.643 177.584 -0.007 0.000 1.186 209 A CA 1.587 53.620 52.037 -0.007 0.000 0.620 209 A CB -0.533 18.470 19.000 0.005 0.000 0.822 209 A HN 0.461 nan 8.150 nan 0.000 0.443 210 E N -0.279 119.916 120.200 -0.008 0.000 2.118 210 E HA -0.150 4.200 4.350 -0.001 0.000 0.195 210 E C 1.937 178.533 176.600 -0.007 0.000 0.992 210 E CA 1.228 57.623 56.400 -0.008 0.000 0.804 210 E CB -0.501 29.193 29.700 -0.010 0.000 0.741 210 E HN 0.487 nan 8.360 nan 0.000 0.458 211 G N 1.454 110.251 108.800 -0.007 0.000 2.471 211 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.219 211 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.219 211 G C 1.494 176.392 174.900 -0.004 0.000 1.125 211 G CA 0.906 46.003 45.100 -0.004 0.000 0.775 211 G HN 0.504 nan 8.290 nan 0.000 0.548 212 I N -3.657 116.909 120.570 -0.005 0.000 3.914 212 I HA 0.568 4.737 4.170 -0.001 0.000 0.333 212 I C 1.257 177.371 176.117 -0.005 0.000 1.449 212 I CA 0.091 61.388 61.300 -0.005 0.000 1.135 212 I CB 0.308 38.304 38.000 -0.007 0.000 1.073 212 I HN 0.075 nan 8.210 nan 0.000 0.401 213 G N 1.414 110.211 108.800 -0.005 0.000 2.136 213 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.242 213 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.242 213 G C 0.043 174.940 174.900 -0.004 0.000 0.989 213 G CA 0.082 45.179 45.100 -0.004 0.000 0.682 213 G HN 0.304 nan 8.290 nan 0.000 0.522 214 V N 1.716 121.628 119.914 -0.005 0.000 2.498 214 V HA 0.432 4.551 4.120 -0.001 0.000 0.279 214 V C -1.358 174.733 176.094 -0.005 0.000 1.048 214 V CA -1.420 60.878 62.300 -0.004 0.000 0.967 214 V CB 1.443 33.265 31.823 -0.002 0.000 0.988 214 V HN 0.145 nan 8.190 nan 0.000 0.473 215 P HA 0.313 nan 4.420 nan 0.000 0.271 215 P C -0.734 176.559 177.300 -0.012 0.000 1.216 215 P CA -0.072 63.022 63.100 -0.009 0.000 0.776 215 P CB 0.575 32.270 31.700 -0.009 0.000 0.881 216 L N 1.487 122.700 121.223 -0.015 0.000 2.322 216 L HA 0.850 5.189 4.340 -0.001 0.000 0.269 216 L C 0.093 176.948 176.870 -0.025 0.000 1.012 216 L CA -0.979 53.848 54.840 -0.021 0.000 0.815 216 L CB 1.841 43.886 42.059 -0.022 0.000 1.295 216 L HN 0.343 nan 8.230 nan 0.000 0.438 217 A N 2.592 125.392 122.820 -0.034 0.000 2.427 217 A HA 0.746 5.065 4.320 -0.001 0.000 0.298 217 A C -1.100 176.457 177.584 -0.046 0.000 1.036 217 A CA -0.378 51.638 52.037 -0.036 0.000 0.701 217 A CB 1.266 20.245 19.000 -0.035 0.000 1.250 217 A HN 0.606 nan 8.150 nan 0.000 0.412 218 I N 2.746 123.291 120.570 -0.043 0.000 2.362 218 I HA 0.637 4.806 4.170 -0.001 0.000 0.289 218 I C 0.306 176.396 176.117 -0.044 0.000 0.994 218 I CA -0.357 60.914 61.300 -0.048 0.000 1.158 218 I CB 1.406 39.380 38.000 -0.044 0.000 1.315 218 I HN 0.972 nan 8.210 nan 0.000 0.451 219 R N 3.207 123.678 120.500 -0.049 0.000 2.764 219 R HA 0.446 4.785 4.340 -0.001 0.000 0.276 219 R C -1.866 174.406 176.300 -0.045 0.000 1.021 219 R CA -1.051 55.023 56.100 -0.042 0.000 0.870 219 R CB 0.741 31.017 30.300 -0.039 0.000 1.293 219 R HN 0.136 nan 8.270 nan 0.000 0.469 220 D N 0.657 121.034 120.400 -0.039 0.000 2.350 220 D HA 0.341 4.981 4.640 -0.001 0.000 0.249 220 D C -0.628 175.649 176.300 -0.039 0.000 1.119 220 D CA -0.084 53.894 54.000 -0.036 0.000 0.886 220 D CB 1.802 42.583 40.800 -0.031 0.000 1.195 220 D HN 0.255 nan 8.370 nan 0.000 0.437 221 V N 2.318 122.206 119.914 -0.043 0.000 2.409 221 V HA 0.225 4.345 4.120 -0.001 0.000 0.291 221 V C 0.499 176.570 176.094 -0.037 0.000 1.020 221 V CA -0.769 61.502 62.300 -0.048 0.000 0.848 221 V CB 1.577 33.356 31.823 -0.073 0.000 0.990 221 V HN 0.651 nan 8.190 nan 0.000 0.430 222 S N 5.740 121.423 115.700 -0.029 0.000 2.614 222 S HA 0.331 4.800 4.470 -0.001 0.000 0.265 222 S C 1.190 175.773 174.600 -0.028 0.000 1.303 222 S CA -0.605 57.582 58.200 -0.021 0.000 1.000 222 S CB 0.871 64.064 63.200 -0.013 0.000 0.935 222 S HN 0.507 nan 8.310 nan 0.000 0.551 223 M N 1.105 120.691 119.600 -0.023 0.000 2.149 223 M HA -0.088 4.391 4.480 -0.001 0.000 0.261 223 M C 2.484 178.757 176.300 -0.046 0.000 1.064 223 M CA 1.982 57.260 55.300 -0.036 0.000 1.102 223 M CB -2.173 30.417 32.600 -0.016 0.000 1.369 223 M HN 0.971 nan 8.290 nan 0.000 0.408 224 A N -0.537 122.271 122.820 -0.020 0.000 1.902 224 A HA -0.188 4.132 4.320 -0.001 0.000 0.217 224 A C 2.131 179.711 177.584 -0.007 0.000 1.181 224 A CA 1.812 53.844 52.037 -0.010 0.000 0.623 224 A CB -0.692 18.309 19.000 0.001 0.000 0.818 224 A HN 0.542 nan 8.150 nan 0.000 0.443 225 E N -0.837 119.357 120.200 -0.009 0.000 2.051 225 E HA -0.180 4.169 4.350 -0.001 0.000 0.192 225 E C 1.929 178.533 176.600 0.007 0.000 0.991 225 E CA 1.145 57.542 56.400 -0.005 0.000 0.799 225 E CB -0.189 29.499 29.700 -0.020 0.000 0.748 225 E HN 0.468 nan 8.360 nan 0.000 0.449 226 L N 0.896 122.112 121.223 -0.011 0.000 2.013 226 L HA -0.199 4.140 4.340 -0.001 0.000 0.212 226 L C 2.199 179.183 176.870 0.190 0.000 1.073 226 L CA 2.307 57.151 54.840 0.007 0.000 0.753 226 L CB -0.753 41.281 42.059 -0.041 0.000 0.890 226 L HN 0.110 nan 8.230 nan 0.000 0.432 227 A N -1.531 121.330 122.820 0.068 0.000 1.978 227 A HA -0.221 4.098 4.320 -0.001 0.000 0.220 227 A C 2.126 179.785 177.584 0.125 0.000 1.170 227 A CA 2.251 54.294 52.037 0.009 0.000 0.636 227 A CB -1.219 17.691 19.000 -0.150 0.000 0.810 227 A HN 0.642 nan 8.150 nan 0.000 0.448 228 T N -3.028 111.597 114.554 0.119 0.000 3.105 228 T HA 0.608 4.958 4.350 -0.001 0.000 0.253 228 T C 0.633 175.425 174.700 0.153 0.000 1.047 228 T CA 0.347 62.511 62.100 0.107 0.000 0.944 228 T CB -0.372 68.526 68.868 0.050 0.000 1.016 228 T HN 0.622 nan 8.240 nan 0.000 0.544 229 A N 1.590 124.544 122.820 0.223 0.000 2.466 229 A HA 0.291 4.610 4.320 -0.001 0.000 0.238 229 A C 1.188 178.898 177.584 0.210 0.000 1.074 229 A CA -0.225 51.895 52.037 0.137 0.000 0.774 229 A CB 0.163 19.159 19.000 -0.007 0.000 1.015 229 A HN 0.333 nan 8.150 nan 0.000 0.498 230 D N 0.358 120.824 120.400 0.111 0.000 2.149 230 D HA 0.010 4.649 4.640 -0.001 0.000 0.201 230 D C 0.248 176.631 176.300 0.138 0.000 0.972 230 D CA 1.385 55.462 54.000 0.128 0.000 0.835 230 D CB 0.227 41.068 40.800 0.068 0.000 0.966 230 D HN 0.771 nan 8.370 nan 0.000 0.476 231 E N -0.435 119.778 120.200 0.022 0.000 2.383 231 E HA 0.569 4.918 4.350 -0.001 0.000 0.275 231 E C -1.199 175.245 176.600 -0.259 0.000 0.918 231 E CA -0.742 55.628 56.400 -0.050 0.000 0.764 231 E CB 3.353 33.072 29.700 0.032 0.000 1.252 231 E HN -0.282 nan 8.360 nan 0.000 0.449 232 V N 2.163 121.843 119.914 -0.391 0.000 2.808 232 V HA 0.607 4.727 4.120 -0.001 0.000 0.308 232 V C -1.152 174.802 176.094 -0.233 0.000 1.099 232 V CA -0.876 61.096 62.300 -0.547 0.000 0.920 232 V CB 1.141 32.309 31.823 -1.092 0.000 1.014 232 V HN 0.685 nan 8.190 nan 0.000 0.425 233 F N 2.863 122.651 119.950 -0.270 0.000 2.662 233 F HA 0.899 5.425 4.527 -0.001 0.000 0.312 233 F C -1.476 174.243 175.800 -0.134 0.000 1.113 233 F CA -1.282 56.609 58.000 -0.181 0.000 0.951 233 F CB 1.426 40.329 39.000 -0.162 0.000 1.344 233 F HN 0.288 nan 8.300 nan 0.000 0.462 234 L N 2.084 123.407 121.223 0.166 0.000 2.334 234 L HA 0.834 5.174 4.340 -0.001 0.000 0.270 234 L C -0.512 176.537 176.870 0.298 0.000 1.018 234 L CA -0.952 53.959 54.840 0.119 0.000 0.811 234 L CB 1.946 44.103 42.059 0.163 0.000 1.271 234 L HN 1.081 nan 8.230 nan 0.000 0.443 235 C N 0.366 119.713 119.300 0.078 0.000 3.086 235 C HA 0.932 5.392 4.460 -0.001 0.000 0.311 235 C C -0.949 173.740 174.990 -0.502 0.000 1.260 235 C CA -0.663 58.280 59.018 -0.126 0.000 1.426 235 C CB 1.286 29.030 27.740 0.008 0.000 1.826 235 C HN 0.955 nan 8.230 nan 0.000 0.474 236 N N -0.268 117.934 118.700 -0.831 0.000 3.185 236 N HA 0.319 5.058 4.740 -0.001 0.000 0.238 236 N C 0.165 175.407 175.510 -0.446 0.000 1.451 236 N CA 0.061 52.709 53.050 -0.671 0.000 0.888 236 N CB 0.751 38.836 38.487 -0.670 0.000 1.413 236 N HN 1.029 nan 8.380 nan 0.000 0.511 237 S N -1.027 114.566 115.700 -0.178 0.000 2.474 237 S HA -0.102 4.367 4.470 -0.001 0.000 0.235 237 S C 0.819 175.531 174.600 0.187 0.000 0.997 237 S CA 0.803 59.043 58.200 0.067 0.000 0.949 237 S CB -0.266 63.029 63.200 0.159 0.000 0.766 237 S HN 0.574 nan 8.310 nan 0.000 0.517 238 Q N 0.857 120.695 119.800 0.062 0.000 2.274 238 Q HA 0.239 4.578 4.340 -0.001 0.000 0.198 238 Q C 1.915 178.148 176.000 0.389 0.000 0.955 238 Q CA 0.932 56.873 55.803 0.230 0.000 0.859 238 Q CB -0.562 28.357 28.738 0.302 0.000 0.956 238 Q HN 0.815 nan 8.270 nan 0.000 0.516 239 F N -0.656 119.417 119.950 0.205 0.000 2.754 239 F HA 0.524 5.050 4.527 -0.002 0.000 0.297 239 F C 1.292 177.272 175.800 0.300 0.000 1.122 239 F CA 0.417 58.511 58.000 0.157 0.000 1.400 239 F CB -0.287 38.407 39.000 -0.510 0.000 1.117 239 F HN 0.183 nan 8.300 nan 0.000 0.587 240 G N 2.007 110.849 108.800 0.070 0.000 3.487 240 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.295 240 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.295 240 G C -0.215 174.566 174.900 -0.198 0.000 1.454 240 G CA 0.249 45.153 45.100 -0.327 0.000 1.039 240 G HN 0.433 nan 8.290 nan 0.000 0.624 241 I N -0.247 120.286 120.570 -0.063 0.000 2.534 241 I HA 0.488 4.657 4.170 -0.001 0.000 0.288 241 I C -1.222 174.901 176.117 0.011 0.000 1.077 241 I CA -0.637 60.567 61.300 -0.159 0.000 1.051 241 I CB 1.957 39.578 38.000 -0.632 0.000 1.234 241 I HN 0.377 nan 8.210 nan 0.000 0.425 242 W N 7.355 128.676 121.300 0.035 0.000 2.411 242 W HA 0.421 5.080 4.660 -0.002 0.000 0.317 242 W C -2.572 173.888 176.519 -0.097 0.000 1.030 242 W CA -3.097 54.163 57.345 -0.143 0.000 1.239 242 W CB 0.886 30.137 29.460 -0.349 0.000 1.304 242 W HN 0.096 nan 8.180 nan 0.000 0.437 243 P HA -0.021 nan 4.420 nan 0.000 0.266 243 P C -0.112 177.214 177.300 0.042 0.000 1.195 243 P CA 0.125 63.250 63.100 0.042 0.000 0.768 243 P CB 0.841 32.528 31.700 -0.021 0.000 0.838 244 V N 5.801 125.713 119.914 -0.003 0.000 2.383 244 V HA 0.185 4.304 4.120 -0.001 0.000 0.275 244 V C 1.460 177.607 176.094 0.087 0.000 1.036 244 V CA -0.008 62.270 62.300 -0.037 0.000 0.889 244 V CB 0.993 32.688 31.823 -0.214 0.000 0.985 244 V HN 0.512 nan 8.190 nan 0.000 0.459 245 R N 2.993 123.587 120.500 0.156 0.000 2.254 245 R HA 0.543 4.882 4.340 -0.001 0.000 0.193 245 R C 0.312 176.816 176.300 0.338 0.000 0.929 245 R CA 0.605 56.850 56.100 0.243 0.000 1.038 245 R CB 0.754 31.116 30.300 0.104 0.000 1.009 245 R HN 0.716 nan 8.270 nan 0.000 0.512 246 A N 0.714 123.728 122.820 0.324 0.000 2.594 246 A HA 0.606 4.926 4.320 -0.001 0.000 0.296 246 A C -1.969 175.786 177.584 0.286 0.000 1.061 246 A CA -0.647 51.535 52.037 0.242 0.000 0.689 246 A CB 1.491 20.529 19.000 0.062 0.000 1.280 246 A HN 0.060 nan 8.150 nan 0.000 0.406 247 L N 1.684 123.068 121.223 0.269 0.000 2.541 247 L HA 0.615 4.954 4.340 -0.001 0.000 0.266 247 L C -0.084 176.866 176.870 0.132 0.000 0.966 247 L CA 0.239 55.217 54.840 0.229 0.000 0.871 247 L CB 0.748 43.030 42.059 0.371 0.000 1.232 247 L HN 0.957 nan 8.230 nan 0.000 0.408 248 D N 1.948 122.362 120.400 0.023 0.000 3.927 248 D HA -0.301 4.338 4.640 -0.001 0.000 0.142 248 D C 0.845 177.061 176.300 -0.141 0.000 0.830 248 D CA 1.927 55.886 54.000 -0.068 0.000 1.091 248 D CB -0.248 40.494 40.800 -0.097 0.000 0.495 248 D HN 0.834 nan 8.370 nan 0.000 0.489 249 E N 2.230 122.250 120.200 -0.301 0.000 2.478 249 E HA -0.088 4.261 4.350 -0.001 0.000 0.194 249 E C 0.287 176.647 176.600 -0.401 0.000 1.045 249 E CA 0.609 56.814 56.400 -0.325 0.000 0.868 249 E CB -0.276 29.229 29.700 -0.326 0.000 0.885 249 E HN 0.560 nan 8.360 nan 0.000 0.505 250 H N 0.693 119.611 119.070 -0.254 0.000 2.629 250 H HA 0.384 4.940 4.556 -0.001 0.000 0.357 250 H C -0.196 174.759 175.328 -0.621 0.000 1.121 250 H CA -0.236 55.500 56.048 -0.521 0.000 1.406 250 H CB 1.574 30.928 29.762 -0.680 0.000 1.456 250 H HN -0.123 nan 8.280 nan 0.000 0.579 251 V N 3.310 122.812 119.914 -0.687 0.000 2.841 251 V HA 0.282 4.402 4.120 -0.001 0.000 0.310 251 V C -0.822 174.915 176.094 -0.594 0.000 1.090 251 V CA -0.881 61.156 62.300 -0.438 0.000 0.930 251 V CB 2.715 34.410 31.823 -0.215 0.000 1.014 251 V HN 0.711 nan 8.190 nan 0.000 0.425 252 W N 2.887 124.194 121.300 0.012 0.000 3.127 252 W HA 0.463 5.122 4.660 -0.001 0.000 0.330 252 W C -2.725 173.795 176.519 0.002 0.000 1.187 252 W CA -1.361 55.988 57.345 0.006 0.000 1.198 252 W CB 2.340 31.802 29.460 0.004 0.000 1.408 252 W HN 0.323 nan 8.180 nan 0.000 0.529 253 P HA 0.201 nan 4.420 nan 0.000 0.276 253 P C -0.353 177.021 177.300 0.123 0.000 1.261 253 P CA -0.229 62.952 63.100 0.135 0.000 0.800 253 P CB 1.389 33.144 31.700 0.092 0.000 1.066 254 V N 0.931 120.887 119.914 0.069 0.000 2.521 254 V HA 0.301 4.420 4.120 -0.001 0.000 0.286 254 V C 1.359 177.466 176.094 0.022 0.000 1.034 254 V CA 0.584 62.903 62.300 0.032 0.000 1.045 254 V CB 0.002 31.829 31.823 0.007 0.000 0.974 254 V HN 0.796 nan 8.190 nan 0.000 0.480 255 G N 2.756 111.561 108.800 0.008 0.000 2.502 255 G HA2 0.346 4.306 3.960 -0.001 0.000 0.305 255 G HA3 0.346 4.306 3.960 -0.001 0.000 0.305 255 G C 0.599 175.487 174.900 -0.020 0.000 1.190 255 G CA -0.218 44.889 45.100 0.011 0.000 0.933 255 G HN 0.765 nan 8.290 nan 0.000 0.503 256 E N -0.233 119.962 120.200 -0.009 0.000 2.047 256 E HA -0.139 4.210 4.350 -0.001 0.000 0.191 256 E C 2.268 178.841 176.600 -0.045 0.000 0.987 256 E CA 0.684 57.072 56.400 -0.020 0.000 0.799 256 E CB -0.056 29.640 29.700 -0.006 0.000 0.752 256 E HN 0.312 nan 8.360 nan 0.000 0.449 257 L N 1.012 122.212 121.223 -0.038 0.000 2.109 257 L HA -0.084 4.255 4.340 -0.001 0.000 0.207 257 L C 2.206 178.983 176.870 -0.154 0.000 1.086 257 L CA 1.884 56.688 54.840 -0.060 0.000 0.760 257 L CB -0.750 41.302 42.059 -0.012 0.000 0.910 257 L HN 0.090 nan 8.230 nan 0.000 0.437 258 T N -0.414 114.029 114.554 -0.185 0.000 2.665 258 T HA -0.298 4.052 4.350 -0.001 0.000 0.268 258 T C 2.025 176.495 174.700 -0.383 0.000 1.035 258 T CA 1.995 63.846 62.100 -0.414 0.000 1.151 258 T CB -0.290 68.406 68.868 -0.287 0.000 0.862 258 T HN 0.259 nan 8.240 nan 0.000 0.438 259 R N 1.045 121.412 120.500 -0.221 0.000 2.081 259 R HA -0.002 4.337 4.340 -0.001 0.000 0.235 259 R C 2.323 178.548 176.300 -0.125 0.000 1.131 259 R CA 1.484 57.490 56.100 -0.157 0.000 0.960 259 R CB -0.122 30.133 30.300 -0.075 0.000 0.856 259 R HN 0.334 nan 8.270 nan 0.000 0.436 260 K N -0.235 120.096 120.400 -0.115 0.000 2.057 260 K HA -0.098 4.221 4.320 -0.001 0.000 0.207 260 K C 1.984 178.522 176.600 -0.103 0.000 1.049 260 K CA 1.559 57.798 56.287 -0.079 0.000 0.931 260 K CB -0.138 32.324 32.500 -0.063 0.000 0.714 260 K HN 0.184 nan 8.250 nan 0.000 0.440 261 L N 0.869 121.978 121.223 -0.190 0.000 2.109 261 L HA -0.187 4.153 4.340 -0.001 0.000 0.207 261 L C 2.500 179.237 176.870 -0.222 0.000 1.086 261 L CA 1.143 55.850 54.840 -0.222 0.000 0.760 261 L CB -0.345 41.499 42.059 -0.359 0.000 0.910 261 L HN 0.253 nan 8.230 nan 0.000 0.437 262 Q N -0.042 119.578 119.800 -0.300 0.000 2.096 262 Q HA -0.234 4.105 4.340 -0.001 0.000 0.204 262 Q C 1.799 177.906 176.000 0.178 0.000 0.982 262 Q CA 1.705 57.390 55.803 -0.197 0.000 0.850 262 Q CB -0.106 28.376 28.738 -0.428 0.000 0.901 262 Q HN 0.475 nan 8.270 nan 0.000 0.422 263 D N 0.381 120.837 120.400 0.093 0.000 2.117 263 D HA -0.163 4.476 4.640 -0.001 0.000 0.197 263 D C 1.926 178.291 176.300 0.108 0.000 0.987 263 D CA 1.091 55.167 54.000 0.126 0.000 0.829 263 D CB -0.141 40.700 40.800 0.068 0.000 0.961 263 D HN 0.316 nan 8.370 nan 0.000 0.460 264 Q N 0.042 119.875 119.800 0.054 0.000 2.061 264 Q HA -0.098 4.242 4.340 -0.001 0.000 0.204 264 Q C 2.567 178.628 176.000 0.101 0.000 0.984 264 Q CA 0.780 56.614 55.803 0.052 0.000 0.846 264 Q CB -0.156 28.585 28.738 0.005 0.000 0.902 264 Q HN 0.338 nan 8.270 nan 0.000 0.421 265 L N 0.137 121.426 121.223 0.110 0.000 2.046 265 L HA -0.212 4.128 4.340 -0.001 0.000 0.208 265 L C 2.691 179.790 176.870 0.383 0.000 1.077 265 L CA 1.317 56.276 54.840 0.198 0.000 0.747 265 L CB -0.475 41.591 42.059 0.012 0.000 0.896 265 L HN 0.220 nan 8.230 nan 0.000 0.432 266 R N 0.327 121.038 120.500 0.351 0.000 2.073 266 R HA -0.173 4.166 4.340 -0.001 0.000 0.234 266 R C 1.819 178.213 176.300 0.157 0.000 1.134 266 R CA 2.008 58.252 56.100 0.240 0.000 0.952 266 R CB -0.061 30.369 30.300 0.217 0.000 0.850 266 R HN 0.311 nan 8.270 nan 0.000 0.433 267 D N -0.129 120.352 120.400 0.136 0.000 2.194 267 D HA -0.080 4.560 4.640 -0.001 0.000 0.204 267 D C 0.864 177.216 176.300 0.087 0.000 0.964 267 D CA 0.994 55.048 54.000 0.090 0.000 0.846 267 D CB 0.016 40.858 40.800 0.071 0.000 0.962 267 D HN 0.317 nan 8.370 nan 0.000 0.490 268 D N -0.611 119.856 120.400 0.111 0.000 2.422 268 D HA 0.138 4.777 4.640 -0.001 0.000 0.218 268 D C 1.386 177.758 176.300 0.119 0.000 1.047 268 D CA 0.124 54.182 54.000 0.097 0.000 0.885 268 D CB 0.947 41.796 40.800 0.082 0.000 1.035 268 D HN 0.158 nan 8.370 nan 0.000 0.502 269 L N 0.685 122.025 121.223 0.196 0.000 3.122 269 L HA 0.152 4.491 4.340 -0.001 0.000 0.274 269 L C -0.438 176.509 176.870 0.129 0.000 1.222 269 L CA -0.024 54.955 54.840 0.232 0.000 1.028 269 L CB 0.688 43.009 42.059 0.437 0.000 1.386 269 L HN -0.267 nan 8.230 nan 0.000 0.578 270 D N -1.089 119.360 120.400 0.081 0.000 3.076 270 D HA -0.210 4.430 4.640 -0.001 0.000 0.218 270 D C 0.213 176.427 176.300 -0.143 0.000 1.156 270 D CA 1.001 54.972 54.000 -0.049 0.000 0.921 270 D CB -1.282 39.441 40.800 -0.128 0.000 1.113 270 D HN 0.123 nan 8.370 nan 0.000 0.418 271 F N 0.000 119.933 119.950 -0.028 0.000 2.286 271 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 271 F CA 0.000 57.925 58.000 -0.124 0.000 1.383 271 F CB 0.000 38.997 39.000 -0.005 0.000 1.145 271 F HN 0.000 nan 8.300 nan 0.000 0.574