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 2j9z_1_A DATA FIRST_RESID 1 DATA SEQUENCE MERYENLFAQ LNDRREGAFV PFVTLGDPGI EQSLKIIDTL IDAGADALEL DATA SEQUENCE GVPFSDPLAD GPTIQNANLR AFAAGVTPAQ CFEMLAIIRE KHPTIPIGLL DATA SEQUENCE MYANLVFNNG IDAFYARCEQ VGVDSVLVAD VPVEESAPFR QAALRHNIAP DATA SEQUENCE IFICPPNADD DLLRQVASYG RGYTYLLXXX XXXXXXXXXX XXXHHLIEKL DATA SEQUENCE KEYHAAPALQ GFGISSPEQV SAAVRAGAAG AISGSAIVKI IEKNLASPKQ DATA SEQUENCE MLAELRSFVS AMKAASRA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.341 176.300 0.069 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.623 32.600 0.038 0.000 1.302 2 E N 0.007 120.244 120.200 0.063 0.000 4.120 2 E HA 0.431 4.781 4.350 -0.001 0.000 0.202 2 E C 0.653 177.298 176.600 0.075 0.000 1.067 2 E CA -0.128 56.327 56.400 0.092 0.000 1.424 2 E CB 0.055 29.807 29.700 0.086 0.000 1.164 2 E HN 0.661 nan 8.360 nan 0.000 0.439 3 R N -0.665 119.850 120.500 0.024 0.000 2.081 3 R HA -0.081 4.258 4.340 -0.001 0.000 0.235 3 R C 1.323 177.575 176.300 -0.079 0.000 1.131 3 R CA 1.728 57.785 56.100 -0.072 0.000 0.960 3 R CB -0.242 29.951 30.300 -0.179 0.000 0.856 3 R HN 0.562 nan 8.270 nan 0.000 0.436 4 Y N 1.378 121.726 120.300 0.081 0.000 2.163 4 Y HA -0.177 4.373 4.550 -0.001 0.000 0.288 4 Y C 2.353 178.375 175.900 0.204 0.000 1.136 4 Y CA 1.457 59.630 58.100 0.123 0.000 1.147 4 Y CB -0.309 38.324 38.460 0.287 0.000 0.987 4 Y HN 0.042 nan 8.280 nan 0.000 0.509 5 E N -0.058 120.361 120.200 0.367 0.000 2.085 5 E HA -0.198 4.152 4.350 -0.001 0.000 0.194 5 E C 1.861 178.584 176.600 0.205 0.000 0.994 5 E CA 1.478 58.055 56.400 0.295 0.000 0.801 5 E CB -0.308 29.513 29.700 0.202 0.000 0.743 5 E HN 0.366 nan 8.360 nan 0.000 0.453 6 N N 0.208 118.981 118.700 0.121 0.000 2.188 6 N HA -0.122 4.617 4.740 -0.001 0.000 0.184 6 N C 1.746 177.275 175.510 0.031 0.000 1.018 6 N CA 0.640 53.729 53.050 0.064 0.000 0.858 6 N CB -0.319 38.185 38.487 0.028 0.000 0.989 6 N HN 0.122 nan 8.380 nan 0.000 0.426 7 L N 0.219 121.423 121.223 -0.032 0.000 1.994 7 L HA -0.033 4.306 4.340 -0.001 0.000 0.208 7 L C 1.774 178.575 176.870 -0.116 0.000 1.071 7 L CA 1.602 56.353 54.840 -0.148 0.000 0.745 7 L CB -0.927 40.931 42.059 -0.337 0.000 0.892 7 L HN -0.069 nan 8.230 nan 0.000 0.431 8 F N 0.216 120.221 119.950 0.092 0.000 2.216 8 F HA -0.115 4.412 4.527 -0.001 0.000 0.300 8 F C 2.515 178.348 175.800 0.054 0.000 1.085 8 F CA 1.145 59.191 58.000 0.077 0.000 1.326 8 F CB -1.339 37.719 39.000 0.097 0.000 1.027 8 F HN 0.237 nan 8.300 nan 0.000 0.497 9 A N -0.428 122.521 122.820 0.215 0.000 1.898 9 A HA -0.223 4.097 4.320 -0.001 0.000 0.216 9 A C 2.140 179.778 177.584 0.090 0.000 1.181 9 A CA 1.587 53.705 52.037 0.134 0.000 0.620 9 A CB -0.754 18.309 19.000 0.105 0.000 0.819 9 A HN 0.412 nan 8.150 nan 0.000 0.442 10 Q N -0.427 119.411 119.800 0.063 0.000 2.079 10 Q HA -0.025 4.315 4.340 -0.001 0.000 0.200 10 Q C 2.041 178.063 176.000 0.037 0.000 0.974 10 Q CA 1.353 57.177 55.803 0.034 0.000 0.840 10 Q CB -0.290 28.453 28.738 0.007 0.000 0.898 10 Q HN 0.670 nan 8.270 nan 0.000 0.430 11 L N 0.359 121.612 121.223 0.049 0.000 2.093 11 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 11 L C 2.154 179.070 176.870 0.076 0.000 1.085 11 L CA 0.998 55.873 54.840 0.059 0.000 0.755 11 L CB -0.372 41.738 42.059 0.085 0.000 0.904 11 L HN 0.295 nan 8.230 nan 0.000 0.435 12 N N 0.163 118.922 118.700 0.099 0.000 2.084 12 N HA -0.210 4.530 4.740 -0.001 0.000 0.190 12 N C 1.464 177.004 175.510 0.050 0.000 1.030 12 N CA 1.425 54.522 53.050 0.078 0.000 0.849 12 N CB -0.013 38.525 38.487 0.085 0.000 1.012 12 N HN 0.181 nan 8.380 nan 0.000 0.423 13 D N -0.251 120.177 120.400 0.047 0.000 2.265 13 D HA -0.108 4.532 4.640 -0.001 0.000 0.208 13 D C 1.008 177.323 176.300 0.025 0.000 0.977 13 D CA 0.827 54.846 54.000 0.032 0.000 0.871 13 D CB -0.025 40.792 40.800 0.029 0.000 0.925 13 D HN 0.433 nan 8.370 nan 0.000 0.485 14 R N -0.439 120.078 120.500 0.027 0.000 2.393 14 R HA 0.206 4.546 4.340 -0.001 0.000 0.244 14 R C 0.700 177.012 176.300 0.020 0.000 0.920 14 R CA 0.258 56.369 56.100 0.019 0.000 1.076 14 R CB 0.255 30.565 30.300 0.016 0.000 1.119 14 R HN -0.037 nan 8.270 nan 0.000 0.524 15 R N 2.010 122.525 120.500 0.026 0.000 3.251 15 R HA -0.234 4.105 4.340 -0.001 0.000 0.249 15 R C -0.356 175.958 176.300 0.025 0.000 0.949 15 R CA 1.769 57.883 56.100 0.024 0.000 0.645 15 R CB -3.027 27.282 30.300 0.014 0.000 1.065 15 R HN 0.585 nan 8.270 nan 0.000 0.452 16 E N -0.789 119.432 120.200 0.036 0.000 2.256 16 E HA 0.694 5.043 4.350 -0.001 0.000 0.267 16 E C 0.660 177.295 176.600 0.058 0.000 0.892 16 E CA -0.331 56.090 56.400 0.035 0.000 0.775 16 E CB 1.971 31.687 29.700 0.026 0.000 1.207 16 E HN 0.664 nan 8.360 nan 0.000 0.420 17 G N 0.781 109.613 108.800 0.053 0.000 2.462 17 G HA2 0.587 4.546 3.960 -0.001 0.000 0.319 17 G HA3 0.587 4.546 3.960 -0.001 0.000 0.319 17 G C -0.928 174.023 174.900 0.086 0.000 1.171 17 G CA -0.346 44.802 45.100 0.079 0.000 0.920 17 G HN 0.523 nan 8.290 nan 0.000 0.499 18 A N 0.011 122.899 122.820 0.113 0.000 2.310 18 A HA 0.670 4.990 4.320 -0.001 0.000 0.299 18 A C -1.290 176.354 177.584 0.100 0.000 1.147 18 A CA -0.503 51.573 52.037 0.064 0.000 0.818 18 A CB 0.847 19.859 19.000 0.020 0.000 1.096 18 A HN 0.814 nan 8.150 nan 0.000 0.495 19 F N 3.149 123.057 119.950 -0.070 0.000 2.460 19 F HA 0.578 5.105 4.527 -0.001 0.000 0.341 19 F C -0.978 174.779 175.800 -0.073 0.000 1.130 19 F CA -1.033 56.922 58.000 -0.075 0.000 0.962 19 F CB 1.691 40.639 39.000 -0.087 0.000 1.171 19 F HN 0.271 nan 8.300 nan 0.000 0.436 20 V N 8.611 128.043 119.914 -0.803 0.000 2.378 20 V HA 0.481 4.601 4.120 -0.001 0.000 0.288 20 V C -2.305 173.345 176.094 -0.739 0.000 1.016 20 V CA -1.538 60.377 62.300 -0.641 0.000 0.840 20 V CB 1.552 33.166 31.823 -0.347 0.000 0.994 20 V HN 0.617 nan 8.190 nan 0.000 0.431 21 P HA 0.447 nan 4.420 nan 0.000 0.290 21 P C -1.221 176.052 177.300 -0.045 0.000 1.275 21 P CA -0.552 62.380 63.100 -0.280 0.000 0.841 21 P CB 1.936 33.542 31.700 -0.158 0.000 1.042 22 F N 3.885 123.805 119.950 -0.050 0.000 2.480 22 F HA 0.604 5.130 4.527 -0.001 0.000 0.329 22 F C -1.026 174.777 175.800 0.006 0.000 1.091 22 F CA -0.517 57.481 58.000 -0.003 0.000 0.972 22 F CB 1.509 40.532 39.000 0.038 0.000 1.150 22 F HN 0.299 nan 8.300 nan 0.000 0.467 23 V N 0.840 119.973 119.914 -1.302 0.000 3.178 23 V HA 0.576 4.696 4.120 -0.001 0.000 0.302 23 V C -0.830 174.577 176.094 -1.145 0.000 1.262 23 V CA -0.843 60.906 62.300 -0.919 0.000 1.030 23 V CB 1.208 32.804 31.823 -0.378 0.000 1.074 23 V HN 0.809 nan 8.190 nan 0.000 0.438 24 T N 3.786 118.007 114.554 -0.555 0.000 2.771 24 T HA 0.570 4.920 4.350 -0.001 0.000 0.291 24 T C 0.071 174.640 174.700 -0.219 0.000 0.954 24 T CA -0.205 61.726 62.100 -0.283 0.000 1.045 24 T CB 0.755 69.588 68.868 -0.058 0.000 0.917 24 T HN 0.643 nan 8.240 nan 0.000 0.484 25 L N 3.079 124.188 121.223 -0.190 0.000 2.513 25 L HA 0.318 4.658 4.340 -0.001 0.000 0.272 25 L C 1.532 178.326 176.870 -0.127 0.000 1.187 25 L CA 0.578 55.326 54.840 -0.153 0.000 0.895 25 L CB 0.073 42.044 42.059 -0.145 0.000 1.147 25 L HN 1.076 nan 8.230 nan 0.000 0.483 26 G N 2.027 110.765 108.800 -0.104 0.000 2.175 26 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.244 26 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.244 26 G C -0.100 174.753 174.900 -0.079 0.000 0.982 26 G CA 0.086 45.136 45.100 -0.084 0.000 0.641 26 G HN 0.681 nan 8.290 nan 0.000 0.527 27 D N 0.581 120.930 120.400 -0.085 0.000 2.274 27 D HA 0.547 5.187 4.640 -0.001 0.000 0.239 27 D C -0.596 175.674 176.300 -0.050 0.000 1.104 27 D CA -2.061 51.901 54.000 -0.065 0.000 0.840 27 D CB 1.646 42.408 40.800 -0.064 0.000 1.100 27 D HN 0.094 nan 8.370 nan 0.000 0.477 28 P HA 0.238 nan 4.420 nan 0.000 0.255 28 P C 0.133 177.420 177.300 -0.022 0.000 1.248 28 P CA -0.037 63.049 63.100 -0.025 0.000 0.807 28 P CB 0.754 32.446 31.700 -0.014 0.000 1.150 29 G N -0.611 108.174 108.800 -0.026 0.000 2.646 29 G HA2 0.351 4.310 3.960 -0.001 0.000 0.291 29 G HA3 0.351 4.310 3.960 -0.001 0.000 0.291 29 G C 0.392 175.277 174.900 -0.025 0.000 1.445 29 G CA -0.548 44.540 45.100 -0.020 0.000 0.814 29 G HN -0.259 nan 8.290 nan 0.000 0.495 30 I N 0.830 121.388 120.570 -0.019 0.000 2.127 30 I HA -0.127 4.043 4.170 -0.001 0.000 0.241 30 I C 3.141 179.247 176.117 -0.017 0.000 1.075 30 I CA 2.634 63.922 61.300 -0.020 0.000 1.334 30 I CB -1.501 36.493 38.000 -0.010 0.000 1.040 30 I HN 0.828 nan 8.210 nan 0.000 0.405 31 E N 0.720 120.913 120.200 -0.011 0.000 2.031 31 E HA -0.299 4.051 4.350 -0.001 0.000 0.193 31 E C 2.066 178.660 176.600 -0.010 0.000 0.994 31 E CA 1.696 58.091 56.400 -0.008 0.000 0.800 31 E CB -0.927 28.771 29.700 -0.004 0.000 0.752 31 E HN 0.531 nan 8.360 nan 0.000 0.447 32 Q N 0.327 120.119 119.800 -0.012 0.000 2.170 32 Q HA -0.074 4.265 4.340 -0.001 0.000 0.203 32 Q C 2.323 178.311 176.000 -0.021 0.000 0.976 32 Q CA 1.979 57.774 55.803 -0.013 0.000 0.858 32 Q CB -0.470 28.261 28.738 -0.013 0.000 0.907 32 Q HN 0.523 nan 8.270 nan 0.000 0.433 33 S N -1.038 114.644 115.700 -0.030 0.000 2.368 33 S HA -0.038 4.432 4.470 -0.001 0.000 0.224 33 S C 1.746 176.322 174.600 -0.040 0.000 1.029 33 S CA 0.935 59.108 58.200 -0.045 0.000 0.988 33 S CB -0.224 62.940 63.200 -0.060 0.000 0.838 33 S HN 0.511 nan 8.310 nan 0.000 0.462 34 L N 0.825 122.032 121.223 -0.026 0.000 2.083 34 L HA -0.085 4.255 4.340 -0.001 0.000 0.209 34 L C 2.659 179.528 176.870 -0.002 0.000 1.083 34 L CA 1.326 56.158 54.840 -0.012 0.000 0.752 34 L CB -0.391 41.666 42.059 -0.003 0.000 0.899 34 L HN 0.284 nan 8.230 nan 0.000 0.433 35 K N 0.121 120.519 120.400 -0.003 0.000 2.057 35 K HA -0.114 4.205 4.320 -0.001 0.000 0.206 35 K C 2.083 178.682 176.600 -0.002 0.000 1.050 35 K CA 1.186 57.475 56.287 0.003 0.000 0.935 35 K CB -0.142 32.359 32.500 0.002 0.000 0.715 35 K HN 0.222 nan 8.250 nan 0.000 0.439 36 I N 1.208 121.769 120.570 -0.014 0.000 2.163 36 I HA -0.319 3.850 4.170 -0.001 0.000 0.243 36 I C 2.263 178.363 176.117 -0.028 0.000 1.085 36 I CA 1.431 62.719 61.300 -0.019 0.000 1.347 36 I CB -0.276 37.704 38.000 -0.033 0.000 1.044 36 I HN 0.128 nan 8.210 nan 0.000 0.408 37 I N 0.446 120.990 120.570 -0.044 0.000 2.226 37 I HA -0.304 3.865 4.170 -0.001 0.000 0.245 37 I C 1.977 178.051 176.117 -0.073 0.000 1.100 37 I CA 1.327 62.587 61.300 -0.068 0.000 1.374 37 I CB -0.486 37.470 38.000 -0.074 0.000 1.057 37 I HN 0.240 nan 8.210 nan 0.000 0.413 38 D N 0.296 120.684 120.400 -0.019 0.000 2.178 38 D HA -0.122 4.517 4.640 -0.001 0.000 0.202 38 D C 2.214 178.509 176.300 -0.009 0.000 0.974 38 D CA 1.315 55.323 54.000 0.013 0.000 0.841 38 D CB -0.190 40.665 40.800 0.091 0.000 0.953 38 D HN 0.264 nan 8.370 nan 0.000 0.478 39 T N 0.925 115.477 114.554 -0.003 0.000 2.777 39 T HA -0.019 4.331 4.350 -0.001 0.000 0.266 39 T C 2.205 176.907 174.700 0.003 0.000 1.040 39 T CA 0.428 62.532 62.100 0.007 0.000 1.141 39 T CB -0.120 68.757 68.868 0.015 0.000 0.868 39 T HN 0.130 nan 8.240 nan 0.000 0.444 40 L N 0.389 121.607 121.223 -0.009 0.000 2.046 40 L HA -0.062 4.278 4.340 -0.001 0.000 0.208 40 L C 2.462 179.316 176.870 -0.027 0.000 1.077 40 L CA 1.330 56.173 54.840 0.005 0.000 0.747 40 L CB -0.697 41.351 42.059 -0.018 0.000 0.896 40 L HN 0.269 nan 8.230 nan 0.000 0.432 41 I N 0.011 120.522 120.570 -0.098 0.000 2.202 41 I HA -0.294 3.876 4.170 -0.001 0.000 0.242 41 I C 2.210 178.286 176.117 -0.069 0.000 1.091 41 I CA 1.594 62.804 61.300 -0.149 0.000 1.368 41 I CB -0.347 37.429 38.000 -0.374 0.000 1.058 41 I HN 0.261 nan 8.210 nan 0.000 0.410 42 D N 0.978 121.358 120.400 -0.033 0.000 2.178 42 D HA -0.143 4.496 4.640 -0.001 0.000 0.201 42 D C 2.072 178.374 176.300 0.004 0.000 0.980 42 D CA 1.264 55.266 54.000 0.002 0.000 0.842 42 D CB 0.101 40.913 40.800 0.020 0.000 0.948 42 D HN 0.300 nan 8.370 nan 0.000 0.472 43 A N -1.036 121.789 122.820 0.008 0.000 2.168 43 A HA 0.360 4.679 4.320 -0.001 0.000 0.215 43 A C 1.823 179.415 177.584 0.013 0.000 1.152 43 A CA 1.321 53.367 52.037 0.015 0.000 0.716 43 A CB -0.250 18.770 19.000 0.033 0.000 0.794 43 A HN 0.452 nan 8.150 nan 0.000 0.465 44 G N -2.759 106.051 108.800 0.017 0.000 2.198 44 G HA2 0.240 4.200 3.960 -0.001 0.000 0.156 44 G HA3 0.240 4.200 3.960 -0.001 0.000 0.156 44 G C 0.286 175.223 174.900 0.062 0.000 1.012 44 G CA -0.033 45.081 45.100 0.024 0.000 0.692 44 G HN 1.395 nan 8.290 nan 0.000 0.492 45 A N 0.537 123.393 122.820 0.058 0.000 2.520 45 A HA 0.494 4.813 4.320 -0.001 0.000 0.245 45 A C 1.179 178.737 177.584 -0.044 0.000 1.072 45 A CA 0.935 52.989 52.037 0.029 0.000 0.761 45 A CB 0.268 19.236 19.000 -0.053 0.000 1.004 45 A HN 0.211 nan 8.150 nan 0.000 0.499 46 D N 0.935 121.300 120.400 -0.059 0.000 2.249 46 D HA 0.268 4.907 4.640 -0.001 0.000 0.205 46 D C 0.783 176.994 176.300 -0.149 0.000 0.962 46 D CA 1.746 55.685 54.000 -0.101 0.000 0.860 46 D CB 0.304 41.041 40.800 -0.105 0.000 0.955 46 D HN 0.734 nan 8.370 nan 0.000 0.505 47 A N -0.224 122.505 122.820 -0.151 0.000 2.581 47 A HA 0.683 5.002 4.320 -0.001 0.000 0.290 47 A C -1.725 175.791 177.584 -0.113 0.000 1.119 47 A CA -0.615 51.344 52.037 -0.130 0.000 0.670 47 A CB 1.024 19.985 19.000 -0.065 0.000 1.280 47 A HN 0.030 nan 8.150 nan 0.000 0.425 48 L N 0.274 121.463 121.223 -0.057 0.000 2.401 48 L HA 0.639 4.979 4.340 -0.001 0.000 0.266 48 L C -0.325 176.576 176.870 0.052 0.000 0.991 48 L CA -0.411 54.400 54.840 -0.049 0.000 0.818 48 L CB 2.239 44.247 42.059 -0.084 0.000 1.321 48 L HN 0.865 nan 8.230 nan 0.000 0.413 49 E N 3.301 123.540 120.200 0.065 0.000 2.165 49 E HA 0.587 4.937 4.350 -0.001 0.000 0.266 49 E C -1.740 174.897 176.600 0.063 0.000 0.889 49 E CA -0.558 55.959 56.400 0.195 0.000 0.756 49 E CB 1.536 31.456 29.700 0.368 0.000 1.131 49 E HN 0.462 nan 8.360 nan 0.000 0.411 50 L N 3.297 124.539 121.223 0.031 0.000 2.362 50 L HA 0.591 4.931 4.340 -0.001 0.000 0.275 50 L C 0.432 177.299 176.870 -0.006 0.000 0.998 50 L CA -0.993 53.762 54.840 -0.142 0.000 0.820 50 L CB 2.029 44.007 42.059 -0.136 0.000 1.270 50 L HN 0.565 nan 8.230 nan 0.000 0.415 51 G N 1.923 110.694 108.800 -0.048 0.000 2.389 51 G HA2 0.567 4.527 3.960 -0.001 0.000 0.317 51 G HA3 0.567 4.527 3.960 -0.001 0.000 0.317 51 G C -0.825 174.103 174.900 0.046 0.000 1.137 51 G CA -0.395 44.821 45.100 0.194 0.000 0.870 51 G HN 0.283 nan 8.290 nan 0.000 0.496 52 V N 3.354 123.317 119.914 0.082 0.000 2.357 52 V HA 0.264 4.383 4.120 -0.001 0.000 0.284 52 V C -1.963 174.186 176.094 0.092 0.000 1.018 52 V CA -1.450 60.871 62.300 0.035 0.000 0.841 52 V CB 1.769 33.619 31.823 0.045 0.000 0.991 52 V HN 0.593 nan 8.190 nan 0.000 0.437 53 P HA 0.038 nan 4.420 nan 0.000 0.260 53 P C -1.006 176.409 177.300 0.192 0.000 1.172 53 P CA 0.413 63.396 63.100 -0.195 0.000 0.760 53 P CB 0.062 31.253 31.700 -0.849 0.000 0.773 54 F N 2.309 122.371 119.950 0.187 0.000 2.563 54 F HA 0.327 4.854 4.527 -0.001 0.000 0.316 54 F C 1.416 177.411 175.800 0.325 0.000 1.076 54 F CA -0.803 57.364 58.000 0.279 0.000 0.921 54 F CB 1.527 40.554 39.000 0.045 0.000 1.209 54 F HN 0.303 nan 8.300 nan 0.000 0.462 55 S N 1.270 116.622 115.700 -0.580 0.000 2.368 55 S HA -0.113 4.356 4.470 -0.001 0.000 0.225 55 S C 0.035 174.232 174.600 -0.671 0.000 1.030 55 S CA 1.524 59.336 58.200 -0.648 0.000 0.999 55 S CB -0.403 62.389 63.200 -0.679 0.000 0.844 55 S HN 0.626 nan 8.310 nan 0.000 0.459 56 D N 2.359 122.056 120.400 -1.171 0.000 2.502 56 D HA 0.324 4.964 4.640 -0.001 0.000 0.301 56 D C -2.750 173.307 176.300 -0.404 0.000 1.202 56 D CA -1.435 52.212 54.000 -0.588 0.000 0.878 56 D CB 1.280 41.836 40.800 -0.406 0.000 1.062 56 D HN 0.301 nan 8.370 nan 0.000 0.499 57 P HA 0.076 nan 4.420 nan 0.000 0.237 57 P C 1.415 178.640 177.300 -0.126 0.000 1.788 57 P CA -0.166 62.554 63.100 -0.634 0.000 1.061 57 P CB 0.203 31.775 31.700 -0.214 0.000 1.967 58 L N 2.248 123.453 121.223 -0.029 0.000 2.263 58 L HA -0.122 4.218 4.340 -0.001 0.000 0.216 58 L C 2.368 179.328 176.870 0.149 0.000 1.111 58 L CA 2.589 57.482 54.840 0.088 0.000 0.773 58 L CB -1.851 40.272 42.059 0.106 0.000 0.906 58 L HN 0.406 nan 8.230 nan 0.000 0.439 59 A N -1.177 121.815 122.820 0.286 0.000 1.843 59 A HA 0.068 4.388 4.320 -0.001 0.000 0.213 59 A C 1.192 178.844 177.584 0.113 0.000 1.239 59 A CA 0.415 52.556 52.037 0.175 0.000 0.606 59 A CB -0.607 18.467 19.000 0.125 0.000 0.903 59 A HN 0.617 nan 8.150 nan 0.000 0.455 60 D N -0.010 120.483 120.400 0.154 0.000 2.438 60 D HA 0.217 4.857 4.640 -0.001 0.000 0.230 60 D C 0.536 176.859 176.300 0.038 0.000 1.248 60 D CA 1.334 55.374 54.000 0.067 0.000 0.883 60 D CB 0.190 41.053 40.800 0.105 0.000 1.233 60 D HN 0.381 nan 8.370 nan 0.000 0.500 61 G N -0.150 108.655 108.800 0.008 0.000 2.613 61 G HA2 0.330 4.290 3.960 -0.001 0.000 0.303 61 G HA3 0.330 4.290 3.960 -0.001 0.000 0.303 61 G C -1.617 173.291 174.900 0.013 0.000 1.312 61 G CA -0.779 44.324 45.100 0.005 0.000 1.036 61 G HN 0.205 nan 8.290 nan 0.000 0.513 62 P HA -0.159 nan 4.420 nan 0.000 0.216 62 P C 1.726 179.037 177.300 0.018 0.000 1.153 62 P CA 1.943 65.050 63.100 0.013 0.000 0.858 62 P CB -0.100 31.604 31.700 0.006 0.000 0.789 63 T N 0.691 115.253 114.554 0.014 0.000 2.684 63 T HA -0.110 4.239 4.350 -0.001 0.000 0.267 63 T C 1.911 176.640 174.700 0.048 0.000 1.036 63 T CA 1.272 63.386 62.100 0.023 0.000 1.148 63 T CB -0.517 68.360 68.868 0.016 0.000 0.863 63 T HN -0.008 nan 8.240 nan 0.000 0.436 64 I N 1.437 122.039 120.570 0.053 0.000 2.353 64 I HA -0.071 4.098 4.170 -0.001 0.000 0.248 64 I C 2.496 178.664 176.117 0.084 0.000 1.119 64 I CA 1.142 62.497 61.300 0.091 0.000 1.417 64 I CB -1.403 36.635 38.000 0.063 0.000 1.078 64 I HN 0.367 nan 8.210 nan 0.000 0.421 65 Q N 0.768 120.604 119.800 0.060 0.000 2.096 65 Q HA -0.198 4.141 4.340 -0.001 0.000 0.204 65 Q C 1.869 177.902 176.000 0.055 0.000 0.982 65 Q CA 1.480 57.316 55.803 0.054 0.000 0.850 65 Q CB -0.166 28.592 28.738 0.034 0.000 0.901 65 Q HN 0.535 nan 8.270 nan 0.000 0.422 66 N N 0.138 118.866 118.700 0.045 0.000 2.354 66 N HA -0.038 4.701 4.740 -0.001 0.000 0.179 66 N C 1.506 177.040 175.510 0.040 0.000 1.021 66 N CA 1.033 54.106 53.050 0.039 0.000 0.887 66 N CB -0.131 38.373 38.487 0.027 0.000 0.974 66 N HN 0.215 nan 8.380 nan 0.000 0.437 67 A N 1.645 124.493 122.820 0.048 0.000 1.898 67 A HA -0.099 4.220 4.320 -0.001 0.000 0.216 67 A C 2.045 179.631 177.584 0.003 0.000 1.181 67 A CA 1.158 53.218 52.037 0.037 0.000 0.620 67 A CB -0.358 18.692 19.000 0.082 0.000 0.819 67 A HN 0.185 nan 8.150 nan 0.000 0.442 68 N N 0.199 118.909 118.700 0.015 0.000 2.188 68 N HA -0.091 4.649 4.740 -0.001 0.000 0.184 68 N C 1.607 177.118 175.510 0.001 0.000 1.018 68 N CA 0.880 53.888 53.050 -0.069 0.000 0.858 68 N CB -0.397 38.109 38.487 0.032 0.000 0.989 68 N HN 0.274 nan 8.380 nan 0.000 0.426 69 L N 1.692 122.977 121.223 0.104 0.000 1.989 69 L HA -0.133 4.207 4.340 -0.001 0.000 0.211 69 L C 2.293 179.222 176.870 0.099 0.000 1.071 69 L CA 1.554 56.481 54.840 0.146 0.000 0.749 69 L CB -0.909 41.202 42.059 0.087 0.000 0.890 69 L HN 0.218 nan 8.230 nan 0.000 0.431 70 R N -0.701 119.823 120.500 0.040 0.000 2.091 70 R HA -0.167 4.172 4.340 -0.001 0.000 0.238 70 R C 2.215 178.514 176.300 -0.002 0.000 1.136 70 R CA 1.454 57.565 56.100 0.019 0.000 0.959 70 R CB -0.423 29.879 30.300 0.003 0.000 0.856 70 R HN 0.394 nan 8.270 nan 0.000 0.437 71 A N 0.778 123.558 122.820 -0.066 0.000 1.902 71 A HA -0.147 4.173 4.320 -0.001 0.000 0.217 71 A C 1.880 179.403 177.584 -0.102 0.000 1.181 71 A CA 1.207 53.161 52.037 -0.139 0.000 0.623 71 A CB -0.541 18.297 19.000 -0.270 0.000 0.818 71 A HN 0.177 nan 8.150 nan 0.000 0.443 72 F N 0.162 120.120 119.950 0.013 0.000 2.186 72 F HA -0.012 4.514 4.527 -0.001 0.000 0.299 72 F C 2.747 178.549 175.800 0.004 0.000 1.090 72 F CA 0.483 58.488 58.000 0.008 0.000 1.307 72 F CB -0.735 38.263 39.000 -0.003 0.000 1.019 72 F HN 0.253 nan 8.300 nan 0.000 0.489 73 A N -0.292 122.637 122.820 0.182 0.000 2.019 73 A HA 0.038 4.357 4.320 -0.001 0.000 0.219 73 A C 2.213 179.841 177.584 0.072 0.000 1.164 73 A CA 1.463 53.561 52.037 0.102 0.000 0.644 73 A CB -1.044 17.997 19.000 0.069 0.000 0.805 73 A HN 0.243 nan 8.150 nan 0.000 0.449 74 A N -1.738 121.119 122.820 0.061 0.000 2.251 74 A HA 0.434 4.753 4.320 -0.001 0.000 0.209 74 A C 1.677 179.292 177.584 0.051 0.000 1.187 74 A CA 1.034 53.093 52.037 0.038 0.000 0.823 74 A CB -0.935 18.073 19.000 0.012 0.000 0.846 74 A HN 1.821 nan 8.150 nan 0.000 0.486 75 G N -0.954 107.899 108.800 0.089 0.000 2.153 75 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.252 75 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.252 75 G C 0.207 175.169 174.900 0.103 0.000 0.994 75 G CA 0.184 45.346 45.100 0.102 0.000 0.698 75 G HN 0.762 nan 8.290 nan 0.000 0.521 76 V N 1.692 121.654 119.914 0.079 0.000 2.585 76 V HA 0.528 4.647 4.120 -0.001 0.000 0.296 76 V C 1.127 177.279 176.094 0.096 0.000 1.035 76 V CA 0.891 63.211 62.300 0.034 0.000 1.084 76 V CB 0.961 32.744 31.823 -0.068 0.000 0.953 76 V HN 0.865 nan 8.190 nan 0.000 0.483 77 T N 2.597 117.208 114.554 0.096 0.000 2.916 77 T HA 0.499 4.848 4.350 -0.001 0.000 0.292 77 T C -2.203 172.574 174.700 0.128 0.000 1.064 77 T CA -2.097 60.092 62.100 0.149 0.000 1.011 77 T CB 2.193 71.145 68.868 0.141 0.000 1.152 77 T HN 0.301 nan 8.240 nan 0.000 0.510 78 P HA 0.019 nan 4.420 nan 0.000 0.218 78 P C 1.623 179.078 177.300 0.259 0.000 1.149 78 P CA 1.367 64.591 63.100 0.208 0.000 0.817 78 P CB -0.229 31.642 31.700 0.285 0.000 0.785 79 A N -0.211 122.740 122.820 0.218 0.000 1.902 79 A HA -0.258 4.061 4.320 -0.001 0.000 0.217 79 A C 2.195 179.875 177.584 0.161 0.000 1.181 79 A CA 1.565 53.721 52.037 0.199 0.000 0.623 79 A CB -1.240 17.833 19.000 0.123 0.000 0.818 79 A HN 0.210 nan 8.150 nan 0.000 0.443 80 Q N -1.158 118.706 119.800 0.106 0.000 2.167 80 Q HA -0.144 4.196 4.340 -0.001 0.000 0.202 80 Q C 2.257 178.277 176.000 0.034 0.000 0.970 80 Q CA 1.375 57.216 55.803 0.064 0.000 0.855 80 Q CB -0.424 28.340 28.738 0.043 0.000 0.911 80 Q HN 0.751 nan 8.270 nan 0.000 0.438 81 C N -0.069 119.236 119.300 0.008 0.000 2.429 81 C HA -0.118 4.341 4.460 -0.001 0.000 0.277 81 C C 2.256 177.149 174.990 -0.161 0.000 1.262 81 C CA 0.474 59.429 59.018 -0.105 0.000 1.733 81 C CB -0.977 26.659 27.740 -0.174 0.000 2.010 81 C HN 0.432 nan 8.230 nan 0.000 0.483 82 F N 1.178 121.122 119.950 -0.011 0.000 2.293 82 F HA -0.072 4.455 4.527 -0.001 0.000 0.300 82 F C 2.322 178.103 175.800 -0.031 0.000 1.086 82 F CA 1.402 59.380 58.000 -0.037 0.000 1.375 82 F CB -0.557 38.409 39.000 -0.057 0.000 1.045 82 F HN 0.353 nan 8.300 nan 0.000 0.516 83 E N -0.331 119.950 120.200 0.134 0.000 2.072 83 E HA -0.215 4.135 4.350 -0.001 0.000 0.191 83 E C 2.235 178.856 176.600 0.035 0.000 0.985 83 E CA 1.322 57.767 56.400 0.074 0.000 0.801 83 E CB -0.178 29.554 29.700 0.055 0.000 0.750 83 E HN 0.392 nan 8.360 nan 0.000 0.452 84 M N 0.351 119.954 119.600 0.006 0.000 2.117 84 M HA -0.163 4.316 4.480 -0.001 0.000 0.262 84 M C 2.300 178.589 176.300 -0.019 0.000 1.065 84 M CA 1.293 56.584 55.300 -0.016 0.000 1.114 84 M CB -0.278 32.295 32.600 -0.044 0.000 1.361 84 M HN 0.128 nan 8.290 nan 0.000 0.408 85 L N -0.049 121.150 121.223 -0.040 0.000 2.042 85 L HA -0.209 4.130 4.340 -0.001 0.000 0.210 85 L C 2.854 179.732 176.870 0.015 0.000 1.076 85 L CA 1.281 56.100 54.840 -0.035 0.000 0.749 85 L CB -0.932 41.078 42.059 -0.082 0.000 0.893 85 L HN 0.322 nan 8.230 nan 0.000 0.432 86 A N 0.232 123.076 122.820 0.039 0.000 1.902 86 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 86 A C 2.208 179.803 177.584 0.018 0.000 1.181 86 A CA 1.458 53.516 52.037 0.035 0.000 0.623 86 A CB -0.608 18.416 19.000 0.041 0.000 0.818 86 A HN 0.358 nan 8.150 nan 0.000 0.443 87 I N -0.353 120.225 120.570 0.014 0.000 2.226 87 I HA -0.257 3.913 4.170 -0.001 0.000 0.245 87 I C 2.285 178.409 176.117 0.012 0.000 1.100 87 I CA 1.326 62.629 61.300 0.005 0.000 1.374 87 I CB -0.379 37.624 38.000 0.004 0.000 1.057 87 I HN 0.299 nan 8.210 nan 0.000 0.413 88 I N 0.467 121.056 120.570 0.032 0.000 2.226 88 I HA -0.290 3.879 4.170 -0.001 0.000 0.245 88 I C 2.742 178.923 176.117 0.106 0.000 1.100 88 I CA 1.183 62.538 61.300 0.092 0.000 1.374 88 I CB -0.345 37.689 38.000 0.056 0.000 1.057 88 I HN 0.183 nan 8.210 nan 0.000 0.413 89 R N 1.471 122.000 120.500 0.049 0.000 2.115 89 R HA -0.132 4.208 4.340 -0.001 0.000 0.230 89 R C 1.923 178.225 176.300 0.003 0.000 1.111 89 R CA 1.476 57.597 56.100 0.036 0.000 0.976 89 R CB -0.413 29.900 30.300 0.021 0.000 0.870 89 R HN 0.371 nan 8.270 nan 0.000 0.445 90 E N -0.010 120.180 120.200 -0.016 0.000 2.204 90 E HA -0.149 4.200 4.350 -0.001 0.000 0.194 90 E C 1.506 178.048 176.600 -0.097 0.000 0.989 90 E CA 1.096 57.471 56.400 -0.042 0.000 0.824 90 E CB 0.091 29.771 29.700 -0.035 0.000 0.756 90 E HN 0.378 nan 8.360 nan 0.000 0.477 91 K N -0.309 119.993 120.400 -0.163 0.000 2.284 91 K HA 0.045 4.365 4.320 -0.001 0.000 0.198 91 K C 0.301 176.524 176.600 -0.629 0.000 1.048 91 K CA 0.528 56.577 56.287 -0.397 0.000 0.987 91 K CB 0.430 32.625 32.500 -0.509 0.000 0.800 91 K HN 0.122 nan 8.250 nan 0.000 0.486 92 H N 0.701 119.755 119.070 -0.026 0.000 2.854 92 H HA 0.125 4.681 4.556 -0.001 0.000 0.275 92 H C -2.083 173.223 175.328 -0.036 0.000 1.198 92 H CA -1.784 54.245 56.048 -0.032 0.000 1.489 92 H CB 1.477 31.216 29.762 -0.039 0.000 1.519 92 H HN -0.002 nan 8.280 nan 0.000 0.503 93 P HA -0.110 nan 4.420 nan 0.000 0.221 93 P C 1.234 178.534 177.300 0.000 0.000 1.150 93 P CA 1.153 64.258 63.100 0.009 0.000 0.800 93 P CB 0.377 32.074 31.700 -0.006 0.000 0.787 94 T N -4.037 110.517 114.554 -0.000 0.000 2.990 94 T HA 0.182 4.532 4.350 -0.001 0.000 0.249 94 T C 1.016 175.673 174.700 -0.073 0.000 1.039 94 T CA -0.368 61.713 62.100 -0.033 0.000 1.036 94 T CB -0.640 68.211 68.868 -0.028 0.000 0.994 94 T HN -0.002 nan 8.240 nan 0.000 0.489 95 I N 3.869 124.401 120.570 -0.062 0.000 2.683 95 I HA 0.225 4.395 4.170 -0.001 0.000 0.286 95 I C -2.580 173.431 176.117 -0.177 0.000 1.175 95 I CA -2.379 58.849 61.300 -0.120 0.000 1.429 95 I CB 1.042 38.974 38.000 -0.114 0.000 1.371 95 I HN 0.009 nan 8.210 nan 0.000 0.569 96 P HA 0.247 nan 4.420 nan 0.000 0.271 96 P C -1.002 176.138 177.300 -0.267 0.000 1.216 96 P CA 0.182 62.989 63.100 -0.488 0.000 0.771 96 P CB 0.526 31.576 31.700 -1.084 0.000 0.864 97 I N 2.637 123.111 120.570 -0.159 0.000 2.389 97 I HA 0.482 4.652 4.170 -0.001 0.000 0.288 97 I C 0.665 176.841 176.117 0.098 0.000 0.999 97 I CA -0.304 60.983 61.300 -0.022 0.000 1.129 97 I CB 1.917 39.902 38.000 -0.024 0.000 1.288 97 I HN 0.346 nan 8.210 nan 0.000 0.444 98 G N 6.913 115.822 108.800 0.181 0.000 2.452 98 G HA2 0.748 4.707 3.960 -0.001 0.000 0.324 98 G HA3 0.748 4.707 3.960 -0.001 0.000 0.324 98 G C -0.904 174.090 174.900 0.157 0.000 1.214 98 G CA -0.537 44.707 45.100 0.241 0.000 0.947 98 G HN 0.391 nan 8.290 nan 0.000 0.478 99 L N 1.067 122.369 121.223 0.131 0.000 2.331 99 L HA 0.539 4.878 4.340 -0.001 0.000 0.275 99 L C -0.740 176.196 176.870 0.110 0.000 1.022 99 L CA -1.068 53.832 54.840 0.100 0.000 0.812 99 L CB 2.040 44.149 42.059 0.083 0.000 1.257 99 L HN 0.318 nan 8.230 nan 0.000 0.435 100 L N 3.787 125.083 121.223 0.121 0.000 2.318 100 L HA 0.527 4.866 4.340 -0.001 0.000 0.277 100 L C -0.559 176.311 176.870 0.000 0.000 1.008 100 L CA -0.055 54.821 54.840 0.060 0.000 0.846 100 L CB 0.887 43.041 42.059 0.159 0.000 1.220 100 L HN 0.461 nan 8.230 nan 0.000 0.423 101 M N 3.550 123.082 119.600 -0.112 0.000 2.777 101 M HA 0.418 4.898 4.480 -0.001 0.000 0.307 101 M C -1.082 174.994 176.300 -0.372 0.000 1.228 101 M CA -0.432 54.776 55.300 -0.152 0.000 0.871 101 M CB 1.692 34.195 32.600 -0.163 0.000 1.721 101 M HN 0.351 nan 8.290 nan 0.000 0.487 102 Y N -0.635 119.484 120.300 -0.302 0.000 2.387 102 Y HA 0.479 5.029 4.550 -0.001 0.000 0.336 102 Y C 1.247 176.872 175.900 -0.459 0.000 1.067 102 Y CA -0.055 57.790 58.100 -0.425 0.000 1.114 102 Y CB 1.766 39.783 38.460 -0.737 0.000 1.208 102 Y HN 0.883 nan 8.280 nan 0.000 0.458 103 A N 2.414 125.090 122.820 -0.239 0.000 1.915 103 A HA -0.342 3.977 4.320 -0.001 0.000 0.220 103 A C 1.999 179.552 177.584 -0.053 0.000 1.198 103 A CA 2.631 54.571 52.037 -0.161 0.000 0.647 103 A CB -0.698 18.216 19.000 -0.143 0.000 0.825 103 A HN 0.915 nan 8.150 nan 0.000 0.456 104 N N -0.226 118.392 118.700 -0.137 0.000 2.166 104 N HA -0.077 4.663 4.740 -0.001 0.000 0.186 104 N C 1.476 176.991 175.510 0.007 0.000 1.019 104 N CA 1.499 54.554 53.050 0.008 0.000 0.856 104 N CB -0.377 38.157 38.487 0.078 0.000 0.993 104 N HN 0.519 nan 8.380 nan 0.000 0.426 105 L N -0.761 120.358 121.223 -0.173 0.000 2.275 105 L HA -0.051 4.288 4.340 -0.001 0.000 0.215 105 L C 1.792 178.523 176.870 -0.231 0.000 1.119 105 L CA 0.384 55.172 54.840 -0.087 0.000 0.790 105 L CB -0.090 41.930 42.059 -0.065 0.000 0.919 105 L HN 0.088 nan 8.230 nan 0.000 0.443 106 V N -1.183 118.483 119.914 -0.413 0.000 2.500 106 V HA -0.195 3.925 4.120 -0.001 0.000 0.243 106 V C 2.031 178.048 176.094 -0.128 0.000 1.039 106 V CA 1.244 63.092 62.300 -0.752 0.000 1.053 106 V CB -0.333 31.151 31.823 -0.566 0.000 0.695 106 V HN 0.306 nan 8.190 nan 0.000 0.463 107 F N 1.839 121.754 119.950 -0.059 0.000 2.234 107 F HA -0.064 4.463 4.527 -0.001 0.000 0.296 107 F C 2.204 178.008 175.800 0.007 0.000 1.089 107 F CA 1.486 59.486 58.000 0.001 0.000 1.343 107 F CB -0.382 38.660 39.000 0.070 0.000 1.040 107 F HN 0.226 nan 8.300 nan 0.000 0.498 108 N N 1.399 120.155 118.700 0.093 0.000 2.150 108 N HA -0.369 4.370 4.740 -0.001 0.000 0.196 108 N C 1.158 176.602 175.510 -0.110 0.000 0.982 108 N CA 3.025 56.095 53.050 0.033 0.000 0.896 108 N CB -1.194 37.351 38.487 0.096 0.000 1.077 108 N HN 0.457 nan 8.380 nan 0.000 0.621 109 N N -1.066 117.587 118.700 -0.078 0.000 2.279 109 N HA 0.460 5.199 4.740 -0.001 0.000 0.226 109 N C 0.373 175.802 175.510 -0.135 0.000 1.126 109 N CA 0.515 53.511 53.050 -0.090 0.000 0.846 109 N CB 0.004 38.474 38.487 -0.027 0.000 1.050 109 N HN 0.797 nan 8.380 nan 0.000 0.502 110 G N -0.249 108.407 108.800 -0.239 0.000 3.363 110 G HA2 -0.046 3.914 3.960 -0.001 0.000 0.685 110 G HA3 -0.046 3.914 3.960 -0.001 0.000 0.685 110 G C 0.525 175.363 174.900 -0.102 0.000 1.199 110 G CA -0.247 44.722 45.100 -0.219 0.000 0.946 110 G HN 0.275 nan 8.290 nan 0.000 0.558 111 I N 0.991 121.494 120.570 -0.112 0.000 2.163 111 I HA -0.174 3.995 4.170 -0.001 0.000 0.243 111 I C 2.457 178.693 176.117 0.198 0.000 1.085 111 I CA 2.085 63.408 61.300 0.039 0.000 1.347 111 I CB -0.166 37.774 38.000 -0.101 0.000 1.044 111 I HN 0.728 nan 8.210 nan 0.000 0.408 112 D N 0.871 121.334 120.400 0.105 0.000 2.097 112 D HA -0.178 4.462 4.640 -0.001 0.000 0.195 112 D C 2.185 178.491 176.300 0.010 0.000 0.989 112 D CA 1.532 55.617 54.000 0.143 0.000 0.827 112 D CB 0.056 40.933 40.800 0.129 0.000 0.966 112 D HN 0.307 nan 8.370 nan 0.000 0.456 113 A N -0.491 122.318 122.820 -0.018 0.000 1.940 113 A HA -0.146 4.173 4.320 -0.001 0.000 0.219 113 A C 2.119 179.617 177.584 -0.143 0.000 1.176 113 A CA 1.233 53.214 52.037 -0.094 0.000 0.631 113 A CB -1.129 17.828 19.000 -0.072 0.000 0.814 113 A HN 0.455 nan 8.150 nan 0.000 0.446 114 F N -0.747 119.093 119.950 -0.183 0.000 2.075 114 F HA -0.174 4.352 4.527 -0.001 0.000 0.297 114 F C 2.080 177.694 175.800 -0.310 0.000 1.113 114 F CA 1.816 59.666 58.000 -0.250 0.000 1.218 114 F CB -0.413 38.447 39.000 -0.232 0.000 0.984 114 F HN 0.293 nan 8.300 nan 0.000 0.472 115 Y N 0.070 120.331 120.300 -0.065 0.000 2.352 115 Y HA -0.053 4.496 4.550 -0.001 0.000 0.292 115 Y C 2.493 178.116 175.900 -0.461 0.000 1.136 115 Y CA 0.995 58.999 58.100 -0.161 0.000 1.227 115 Y CB -1.064 37.425 38.460 0.048 0.000 0.991 115 Y HN 0.174 nan 8.280 nan 0.000 0.545 116 A N -0.037 122.406 122.820 -0.629 0.000 1.930 116 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 116 A C 2.184 179.571 177.584 -0.328 0.000 1.175 116 A CA 1.628 53.309 52.037 -0.593 0.000 0.627 116 A CB -0.448 18.273 19.000 -0.465 0.000 0.815 116 A HN 0.299 nan 8.150 nan 0.000 0.443 117 R N -0.095 120.140 120.500 -0.442 0.000 2.075 117 R HA -0.086 4.254 4.340 -0.001 0.000 0.232 117 R C 1.966 178.009 176.300 -0.427 0.000 1.126 117 R CA 2.113 57.883 56.100 -0.549 0.000 0.963 117 R CB -1.534 28.196 30.300 -0.949 0.000 0.858 117 R HN 0.517 nan 8.270 nan 0.000 0.435 118 C N 0.414 119.483 119.300 -0.385 0.000 2.413 118 C HA -0.076 4.383 4.460 -0.001 0.000 0.276 118 C C 2.513 177.498 174.990 -0.007 0.000 1.236 118 C CA 1.229 60.193 59.018 -0.090 0.000 1.735 118 C CB -0.862 26.816 27.740 -0.103 0.000 2.031 118 C HN 0.670 nan 8.230 nan 0.000 0.474 119 E N 0.433 120.627 120.200 -0.010 0.000 2.077 119 E HA -0.295 4.055 4.350 -0.001 0.000 0.193 119 E C 2.229 178.840 176.600 0.017 0.000 0.989 119 E CA 1.357 57.786 56.400 0.048 0.000 0.800 119 E CB -0.305 29.461 29.700 0.109 0.000 0.746 119 E HN 0.715 nan 8.360 nan 0.000 0.452 120 Q N 0.356 120.136 119.800 -0.032 0.000 2.084 120 Q HA -0.153 4.186 4.340 -0.001 0.000 0.202 120 Q C 2.236 178.230 176.000 -0.010 0.000 0.978 120 Q CA 2.221 58.004 55.803 -0.034 0.000 0.844 120 Q CB 0.002 28.690 28.738 -0.084 0.000 0.898 120 Q HN 0.390 nan 8.270 nan 0.000 0.426 121 V N -3.763 116.156 119.914 0.009 0.000 3.306 121 V HA 0.310 4.430 4.120 -0.001 0.000 0.264 121 V C 1.157 177.278 176.094 0.045 0.000 1.149 121 V CA 1.013 63.344 62.300 0.052 0.000 1.143 121 V CB -0.055 31.857 31.823 0.149 0.000 0.767 121 V HN 0.489 nan 8.190 nan 0.000 0.476 122 G N -0.294 108.530 108.800 0.041 0.000 2.135 122 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.183 122 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.183 122 G C -0.040 174.882 174.900 0.037 0.000 1.004 122 G CA -0.075 45.045 45.100 0.034 0.000 0.677 122 G HN 0.661 nan 8.290 nan 0.000 0.512 123 V N 0.641 120.588 119.914 0.056 0.000 2.924 123 V HA 0.302 4.421 4.120 -0.001 0.000 0.305 123 V C 1.107 177.256 176.094 0.090 0.000 1.073 123 V CA 0.705 63.043 62.300 0.063 0.000 1.098 123 V CB 1.410 33.278 31.823 0.075 0.000 1.000 123 V HN 0.328 nan 8.190 nan 0.000 0.484 124 D N 0.640 121.107 120.400 0.111 0.000 2.422 124 D HA 0.123 4.762 4.640 -0.001 0.000 0.218 124 D C 0.543 177.027 176.300 0.307 0.000 1.047 124 D CA 0.694 54.799 54.000 0.174 0.000 0.885 124 D CB 1.014 41.841 40.800 0.044 0.000 1.035 124 D HN 0.663 nan 8.370 nan 0.000 0.502 125 S N -0.290 115.589 115.700 0.299 0.000 2.607 125 S HA 0.640 5.110 4.470 -0.001 0.000 0.273 125 S C -1.002 173.701 174.600 0.172 0.000 1.148 125 S CA -0.732 57.602 58.200 0.223 0.000 0.833 125 S CB 2.719 66.008 63.200 0.149 0.000 1.130 125 S HN -0.156 nan 8.310 nan 0.000 0.470 126 V N 1.748 121.740 119.914 0.130 0.000 2.668 126 V HA 0.524 4.644 4.120 -0.001 0.000 0.304 126 V C -1.049 175.032 176.094 -0.022 0.000 1.071 126 V CA -0.610 61.768 62.300 0.131 0.000 0.894 126 V CB 1.651 33.657 31.823 0.305 0.000 1.008 126 V HN 0.944 nan 8.190 nan 0.000 0.425 127 L N 5.739 126.916 121.223 -0.076 0.000 2.298 127 L HA 0.671 5.010 4.340 -0.001 0.000 0.284 127 L C -0.881 175.854 176.870 -0.225 0.000 1.013 127 L CA -0.555 54.162 54.840 -0.205 0.000 0.824 127 L CB 1.611 43.574 42.059 -0.159 0.000 1.221 127 L HN 0.506 nan 8.230 nan 0.000 0.418 128 V N 6.031 125.768 119.914 -0.296 0.000 2.334 128 V HA 0.229 4.349 4.120 -0.001 0.000 0.267 128 V C 1.264 177.124 176.094 -0.390 0.000 1.040 128 V CA 0.181 62.269 62.300 -0.353 0.000 0.866 128 V CB 0.727 32.291 31.823 -0.431 0.000 1.019 128 V HN 1.018 nan 8.190 nan 0.000 0.468 129 A N 4.360 126.886 122.820 -0.490 0.000 1.927 129 A HA -0.193 4.127 4.320 -0.001 0.000 0.220 129 A C 1.491 178.868 177.584 -0.344 0.000 1.185 129 A CA 2.177 53.914 52.037 -0.500 0.000 0.639 129 A CB -0.264 18.239 19.000 -0.828 0.000 0.820 129 A HN 0.923 nan 8.150 nan 0.000 0.451 130 D N -1.206 119.002 120.400 -0.321 0.000 2.615 130 D HA 0.283 4.923 4.640 -0.001 0.000 0.236 130 D C -0.474 175.723 176.300 -0.170 0.000 1.233 130 D CA -0.213 53.695 54.000 -0.154 0.000 0.829 130 D CB -0.169 40.624 40.800 -0.012 0.000 1.024 130 D HN 0.060 nan 8.370 nan 0.000 0.490 131 V N 2.741 122.519 119.914 -0.226 0.000 2.305 131 V HA 0.311 4.430 4.120 -0.001 0.000 0.275 131 V C -2.050 174.012 176.094 -0.053 0.000 1.020 131 V CA -1.333 60.830 62.300 -0.228 0.000 0.811 131 V CB 1.688 33.189 31.823 -0.537 0.000 1.031 131 V HN 0.123 nan 8.190 nan 0.000 0.439 132 P HA 0.149 nan 4.420 nan 0.000 0.274 132 P C 1.312 178.655 177.300 0.072 0.000 1.256 132 P CA -0.114 63.011 63.100 0.042 0.000 0.795 132 P CB 1.433 33.139 31.700 0.010 0.000 1.038 133 V N -1.156 118.767 119.914 0.016 0.000 2.453 133 V HA -0.261 3.858 4.120 -0.001 0.000 0.252 133 V C 1.964 178.081 176.094 0.038 0.000 1.068 133 V CA 1.992 64.246 62.300 -0.075 0.000 1.070 133 V CB -1.815 29.898 31.823 -0.182 0.000 0.664 133 V HN 0.371 nan 8.190 nan 0.000 0.461 134 E N 0.646 120.865 120.200 0.031 0.000 2.204 134 E HA -0.122 4.228 4.350 -0.001 0.000 0.195 134 E C 2.047 178.673 176.600 0.044 0.000 0.990 134 E CA 1.460 57.882 56.400 0.038 0.000 0.821 134 E CB -0.181 29.530 29.700 0.019 0.000 0.750 134 E HN 0.712 nan 8.360 nan 0.000 0.477 135 E N -0.675 119.557 120.200 0.053 0.000 2.538 135 E HA 0.077 4.427 4.350 -0.001 0.000 0.207 135 E C 1.198 177.898 176.600 0.167 0.000 1.002 135 E CA 0.293 56.743 56.400 0.085 0.000 0.952 135 E CB 0.735 30.469 29.700 0.057 0.000 1.031 135 E HN 0.219 nan 8.360 nan 0.000 0.476 136 S N 0.201 115.989 115.700 0.146 0.000 2.522 136 S HA 0.070 4.539 4.470 -0.001 0.000 0.227 136 S C 2.100 176.833 174.600 0.222 0.000 0.986 136 S CA 0.561 58.915 58.200 0.256 0.000 0.929 136 S CB 0.095 63.483 63.200 0.313 0.000 0.769 136 S HN 0.189 nan 8.310 nan 0.000 0.529 137 A N 3.994 126.849 122.820 0.058 0.000 1.870 137 A HA -0.099 4.220 4.320 -0.001 0.000 0.219 137 A C 0.545 178.132 177.584 0.005 0.000 1.224 137 A CA 2.009 54.026 52.037 -0.032 0.000 0.650 137 A CB -1.984 16.988 19.000 -0.047 0.000 0.836 137 A HN 0.634 nan 8.150 nan 0.000 0.454 138 P HA -0.125 nan 4.420 nan 0.000 0.220 138 P C 1.144 178.340 177.300 -0.173 0.000 1.148 138 P CA 1.134 64.168 63.100 -0.111 0.000 0.803 138 P CB -0.232 31.357 31.700 -0.185 0.000 0.782 139 F N 1.657 121.624 119.950 0.029 0.000 2.098 139 F HA -0.039 4.488 4.527 -0.001 0.000 0.294 139 F C 2.880 178.569 175.800 -0.185 0.000 1.107 139 F CA 1.356 59.367 58.000 0.019 0.000 1.234 139 F CB -1.132 37.941 39.000 0.121 0.000 1.002 139 F HN -0.139 nan 8.300 nan 0.000 0.472 140 R N 0.594 121.163 120.500 0.115 0.000 2.120 140 R HA -0.152 4.187 4.340 -0.001 0.000 0.234 140 R C 1.794 178.034 176.300 -0.101 0.000 1.123 140 R CA 1.581 57.683 56.100 0.004 0.000 0.975 140 R CB -0.960 29.398 30.300 0.097 0.000 0.866 140 R HN 0.314 nan 8.270 nan 0.000 0.446 141 Q N 0.891 120.633 119.800 -0.097 0.000 2.084 141 Q HA -0.060 4.279 4.340 -0.001 0.000 0.202 141 Q C 2.397 178.323 176.000 -0.123 0.000 0.978 141 Q CA 1.865 57.609 55.803 -0.098 0.000 0.844 141 Q CB -0.175 28.516 28.738 -0.079 0.000 0.898 141 Q HN 0.552 nan 8.270 nan 0.000 0.426 142 A N 0.924 123.640 122.820 -0.173 0.000 1.898 142 A HA -0.097 4.222 4.320 -0.001 0.000 0.216 142 A C 2.274 179.725 177.584 -0.223 0.000 1.181 142 A CA 1.472 53.435 52.037 -0.122 0.000 0.620 142 A CB -0.848 18.112 19.000 -0.065 0.000 0.819 142 A HN 0.395 nan 8.150 nan 0.000 0.442 143 A N 0.065 122.475 122.820 -0.683 0.000 1.865 143 A HA -0.113 4.206 4.320 -0.001 0.000 0.217 143 A C 2.175 179.709 177.584 -0.083 0.000 1.191 143 A CA 1.638 53.365 52.037 -0.517 0.000 0.623 143 A CB -0.769 17.960 19.000 -0.451 0.000 0.826 143 A HN 0.477 nan 8.150 nan 0.000 0.444 144 L N -1.112 120.058 121.223 -0.087 0.000 2.042 144 L HA -0.210 4.130 4.340 -0.001 0.000 0.210 144 L C 2.814 179.654 176.870 -0.050 0.000 1.076 144 L CA 1.546 56.367 54.840 -0.032 0.000 0.749 144 L CB -0.517 41.523 42.059 -0.031 0.000 0.893 144 L HN 0.356 nan 8.230 nan 0.000 0.432 145 R N -0.930 119.506 120.500 -0.106 0.000 2.193 145 R HA -0.108 4.231 4.340 -0.001 0.000 0.229 145 R C 1.155 177.231 176.300 -0.373 0.000 1.110 145 R CA 0.823 56.780 56.100 -0.238 0.000 0.988 145 R CB -0.207 29.901 30.300 -0.321 0.000 0.871 145 R HN 0.515 nan 8.270 nan 0.000 0.458 146 H N -0.013 119.068 119.070 0.019 0.000 2.487 146 H HA 0.189 4.745 4.556 -0.001 0.000 0.290 146 H C -0.067 175.299 175.328 0.064 0.000 1.081 146 H CA -0.240 55.839 56.048 0.053 0.000 1.116 146 H CB 0.344 30.166 29.762 0.099 0.000 1.560 146 H HN 0.179 nan 8.280 nan 0.000 0.548 147 N N 0.889 119.652 118.700 0.104 0.000 2.747 147 N HA -0.162 4.578 4.740 -0.001 0.000 0.249 147 N C -0.497 175.096 175.510 0.139 0.000 1.107 147 N CA 0.527 53.638 53.050 0.101 0.000 0.707 147 N CB -1.095 37.444 38.487 0.087 0.000 1.054 147 N HN 0.318 nan 8.380 nan 0.000 0.555 148 I N 0.404 121.072 120.570 0.163 0.000 2.441 148 I HA 0.429 4.599 4.170 -0.001 0.000 0.295 148 I C 0.851 177.057 176.117 0.149 0.000 0.994 148 I CA -1.169 60.252 61.300 0.203 0.000 1.144 148 I CB 1.519 39.721 38.000 0.336 0.000 1.314 148 I HN 0.072 nan 8.210 nan 0.000 0.445 149 A N 9.210 132.122 122.820 0.153 0.000 2.354 149 A HA 0.575 4.895 4.320 -0.001 0.000 0.281 149 A C -2.324 175.266 177.584 0.011 0.000 1.174 149 A CA -1.174 50.909 52.037 0.076 0.000 0.828 149 A CB -0.264 18.769 19.000 0.055 0.000 1.099 149 A HN 0.416 nan 8.150 nan 0.000 0.516 150 P HA 0.379 nan 4.420 nan 0.000 0.287 150 P C -0.745 176.356 177.300 -0.332 0.000 1.281 150 P CA 0.129 63.139 63.100 -0.150 0.000 0.781 150 P CB 0.957 32.617 31.700 -0.066 0.000 0.903 151 I N 4.167 124.435 120.570 -0.504 0.000 2.412 151 I HA 0.399 4.569 4.170 -0.001 0.000 0.296 151 I C -0.035 175.669 176.117 -0.689 0.000 0.987 151 I CA -0.766 60.238 61.300 -0.493 0.000 1.180 151 I CB 0.995 38.718 38.000 -0.463 0.000 1.340 151 I HN 0.187 nan 8.210 nan 0.000 0.455 152 F N 5.309 125.246 119.950 -0.021 0.000 2.546 152 F HA 0.538 5.064 4.527 -0.001 0.000 0.320 152 F C 0.151 175.972 175.800 0.035 0.000 1.076 152 F CA -0.677 57.322 58.000 -0.001 0.000 0.928 152 F CB 1.574 40.592 39.000 0.030 0.000 1.189 152 F HN 0.144 nan 8.300 nan 0.000 0.465 153 I N 2.112 122.785 120.570 0.170 0.000 2.365 153 I HA 0.178 4.347 4.170 -0.001 0.000 0.291 153 I C -0.538 175.662 176.117 0.139 0.000 1.004 153 I CA -0.421 60.940 61.300 0.103 0.000 1.311 153 I CB 1.107 39.054 38.000 -0.087 0.000 1.401 153 I HN 0.525 nan 8.210 nan 0.000 0.491 154 C N 10.069 129.469 119.300 0.165 0.000 2.176 154 C HA 0.459 4.919 4.460 -0.001 0.000 0.329 154 C C -1.690 173.361 174.990 0.102 0.000 1.113 154 C CA -2.002 57.086 59.018 0.116 0.000 1.562 154 C CB -0.390 27.420 27.740 0.117 0.000 2.040 154 C HN 0.541 nan 8.230 nan 0.000 0.460 155 P HA 0.240 nan 4.420 nan 0.000 0.273 155 P C -2.302 175.018 177.300 0.033 0.000 1.250 155 P CA -0.725 62.409 63.100 0.057 0.000 0.793 155 P CB 0.420 32.143 31.700 0.038 0.000 1.011 156 P HA -0.120 nan 4.420 nan 0.000 0.215 156 P C 0.925 178.215 177.300 -0.018 0.000 1.157 156 P CA 1.545 64.627 63.100 -0.029 0.000 0.863 156 P CB -0.436 31.226 31.700 -0.064 0.000 0.787 157 N N -0.343 118.353 118.700 -0.005 0.000 2.471 157 N HA 0.096 4.835 4.740 -0.001 0.000 0.205 157 N C 0.123 175.633 175.510 -0.001 0.000 1.251 157 N CA -0.116 52.931 53.050 -0.004 0.000 0.843 157 N CB -1.037 37.450 38.487 0.000 0.000 1.044 157 N HN -0.000 nan 8.380 nan 0.000 0.461 158 A N 0.644 123.466 122.820 0.003 0.000 2.462 158 A HA 0.336 4.655 4.320 -0.001 0.000 0.243 158 A C 0.297 177.883 177.584 0.002 0.000 1.076 158 A CA -0.349 51.690 52.037 0.004 0.000 0.773 158 A CB 0.176 19.184 19.000 0.014 0.000 1.010 158 A HN 0.585 nan 8.150 nan 0.000 0.493 159 D N 0.290 120.688 120.400 -0.003 0.000 2.592 159 D HA 0.241 4.880 4.640 -0.001 0.000 0.259 159 D C 0.381 176.684 176.300 0.005 0.000 1.144 159 D CA -0.324 53.675 54.000 -0.001 0.000 1.080 159 D CB 0.203 40.997 40.800 -0.010 0.000 1.225 159 D HN 0.371 nan 8.370 nan 0.000 0.619 160 D N -1.136 119.270 120.400 0.010 0.000 2.144 160 D HA -0.143 4.497 4.640 -0.001 0.000 0.200 160 D C 0.953 177.226 176.300 -0.046 0.000 0.978 160 D CA 1.170 55.185 54.000 0.026 0.000 0.833 160 D CB 0.049 40.873 40.800 0.039 0.000 0.961 160 D HN 0.305 nan 8.370 nan 0.000 0.470 161 D N -0.639 119.719 120.400 -0.069 0.000 2.144 161 D HA -0.107 4.532 4.640 -0.001 0.000 0.200 161 D C 1.823 178.035 176.300 -0.148 0.000 0.978 161 D CA 0.396 54.325 54.000 -0.119 0.000 0.833 161 D CB -0.176 40.570 40.800 -0.091 0.000 0.961 161 D HN 0.193 nan 8.370 nan 0.000 0.470 162 L N 0.281 121.443 121.223 -0.102 0.000 2.056 162 L HA -0.034 4.305 4.340 -0.001 0.000 0.207 162 L C 1.882 178.683 176.870 -0.115 0.000 1.078 162 L CA 1.347 56.120 54.840 -0.111 0.000 0.749 162 L CB -0.486 41.538 42.059 -0.059 0.000 0.901 162 L HN 0.063 nan 8.230 nan 0.000 0.433 163 L N -0.783 120.410 121.223 -0.051 0.000 2.042 163 L HA -0.241 4.098 4.340 -0.001 0.000 0.210 163 L C 2.773 179.606 176.870 -0.063 0.000 1.076 163 L CA 1.520 56.374 54.840 0.024 0.000 0.749 163 L CB -0.489 41.677 42.059 0.179 0.000 0.893 163 L HN 0.257 nan 8.230 nan 0.000 0.432 164 R N -0.600 119.739 120.500 -0.270 0.000 2.075 164 R HA -0.162 4.177 4.340 -0.001 0.000 0.232 164 R C 2.329 178.387 176.300 -0.404 0.000 1.126 164 R CA 1.229 57.044 56.100 -0.475 0.000 0.963 164 R CB -0.266 29.688 30.300 -0.576 0.000 0.858 164 R HN 0.466 nan 8.270 nan 0.000 0.435 165 Q N 0.084 119.616 119.800 -0.447 0.000 2.050 165 Q HA -0.121 4.218 4.340 -0.001 0.000 0.202 165 Q C 2.241 177.803 176.000 -0.730 0.000 0.980 165 Q CA 1.524 56.864 55.803 -0.772 0.000 0.840 165 Q CB -0.011 28.317 28.738 -0.683 0.000 0.898 165 Q HN 0.152 nan 8.270 nan 0.000 0.424 166 V N 0.949 120.632 119.914 -0.385 0.000 2.332 166 V HA -0.301 3.819 4.120 -0.001 0.000 0.248 166 V C 2.241 178.293 176.094 -0.070 0.000 1.055 166 V CA 1.850 64.035 62.300 -0.190 0.000 1.038 166 V CB -0.970 30.832 31.823 -0.036 0.000 0.651 166 V HN 0.413 nan 8.190 nan 0.000 0.450 167 A N -0.853 121.928 122.820 -0.065 0.000 1.933 167 A HA -0.231 4.089 4.320 -0.001 0.000 0.218 167 A C 2.555 180.140 177.584 0.001 0.000 1.175 167 A CA 2.295 54.348 52.037 0.025 0.000 0.628 167 A CB -0.664 18.397 19.000 0.103 0.000 0.814 167 A HN 0.496 nan 8.150 nan 0.000 0.444 168 S N -1.898 113.729 115.700 -0.121 0.000 2.377 168 S HA -0.067 4.402 4.470 -0.001 0.000 0.223 168 S C 1.921 176.601 174.600 0.134 0.000 1.030 168 S CA 1.215 59.378 58.200 -0.062 0.000 0.970 168 S CB -0.412 62.671 63.200 -0.195 0.000 0.830 168 S HN 0.574 nan 8.310 nan 0.000 0.473 169 Y N 1.708 121.979 120.300 -0.050 0.000 2.365 169 Y HA 0.353 4.903 4.550 -0.000 0.000 0.293 169 Y C 1.793 177.827 175.900 0.223 0.000 1.119 169 Y CA -0.510 57.592 58.100 0.002 0.000 1.203 169 Y CB -1.395 36.899 38.460 -0.276 0.000 1.026 169 Y HN 0.270 nan 8.280 nan 0.000 0.549 170 G N 1.134 110.176 108.800 0.405 0.000 2.539 170 G HA2 0.480 4.440 3.960 -0.001 0.000 0.258 170 G HA3 0.480 4.440 3.960 -0.001 0.000 0.258 170 G C -0.017 174.987 174.900 0.173 0.000 1.202 170 G CA -0.414 44.910 45.100 0.373 0.000 0.851 170 G HN -0.053 nan 8.290 nan 0.000 0.556 171 R N -0.678 119.866 120.500 0.073 0.000 2.764 171 R HA 0.621 4.961 4.340 -0.001 0.000 0.270 171 R C 0.775 177.018 176.300 -0.096 0.000 1.014 171 R CA 0.043 56.160 56.100 0.028 0.000 0.904 171 R CB 1.142 31.476 30.300 0.057 0.000 1.236 171 R HN 1.311 nan 8.270 nan 0.000 0.466 172 G N 0.728 109.490 108.800 -0.063 0.000 5.426 172 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.297 172 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.297 172 G C -0.669 174.155 174.900 -0.126 0.000 1.422 172 G CA 1.021 45.962 45.100 -0.265 0.000 0.938 172 G HN 0.789 nan 8.290 nan 0.000 0.754 173 Y N -1.555 118.608 120.300 -0.228 0.000 2.641 173 Y HA 0.715 5.264 4.550 -0.001 0.000 0.333 173 Y C -0.500 175.375 175.900 -0.042 0.000 1.174 173 Y CA -0.683 57.339 58.100 -0.131 0.000 1.057 173 Y CB 0.591 39.021 38.460 -0.050 0.000 1.322 173 Y HN 0.346 nan 8.280 nan 0.000 0.457 174 T N 2.678 117.386 114.554 0.257 0.000 2.749 174 T HA 0.200 4.550 4.350 -0.001 0.000 0.287 174 T C -1.465 173.454 174.700 0.364 0.000 0.970 174 T CA -0.251 61.989 62.100 0.232 0.000 0.980 174 T CB 0.136 69.091 68.868 0.146 0.000 0.924 174 T HN 0.559 nan 8.240 nan 0.000 0.456 175 Y N 4.621 125.068 120.300 0.244 0.000 2.585 175 Y HA 0.438 4.988 4.550 -0.001 0.000 0.354 175 Y C -0.446 175.544 175.900 0.150 0.000 1.024 175 Y CA -1.492 56.754 58.100 0.244 0.000 1.321 175 Y CB -0.043 38.539 38.460 0.203 0.000 1.151 175 Y HN 0.454 nan 8.280 nan 0.000 0.525 176 L N 6.835 128.231 121.223 0.289 0.000 2.312 176 L HA 0.534 4.873 4.340 -0.001 0.000 0.281 176 L C -1.211 175.827 176.870 0.281 0.000 1.070 176 L CA -0.166 54.813 54.840 0.230 0.000 0.805 176 L CB 0.623 42.749 42.059 0.112 0.000 1.174 176 L HN 0.655 nan 8.230 nan 0.000 0.434 195 H N 0.586 119.635 119.070 -0.036 0.000 2.363 195 H HA 0.364 4.919 4.556 -0.001 0.000 0.301 195 H C 2.523 177.822 175.328 -0.048 0.000 1.074 195 H CA 1.835 57.857 56.048 -0.043 0.000 1.354 195 H CB -0.329 29.413 29.762 -0.034 0.000 1.397 195 H HN 0.425 nan 8.280 nan 0.000 0.516 196 L N 0.400 121.604 121.223 -0.032 0.000 2.012 196 L HA -0.098 4.241 4.340 -0.001 0.000 0.210 196 L C 2.673 179.524 176.870 -0.032 0.000 1.073 196 L CA 1.583 56.411 54.840 -0.020 0.000 0.748 196 L CB -0.604 41.453 42.059 -0.004 0.000 0.891 196 L HN 0.548 nan 8.230 nan 0.000 0.431 197 I N -0.861 119.688 120.570 -0.035 0.000 2.226 197 I HA -0.225 3.945 4.170 -0.001 0.000 0.245 197 I C 2.436 178.508 176.117 -0.075 0.000 1.100 197 I CA 0.920 62.194 61.300 -0.044 0.000 1.374 197 I CB -0.359 37.618 38.000 -0.037 0.000 1.057 197 I HN 0.299 nan 8.210 nan 0.000 0.413 198 E N 0.894 121.042 120.200 -0.086 0.000 2.072 198 E HA -0.157 4.192 4.350 -0.001 0.000 0.191 198 E C 2.136 178.623 176.600 -0.189 0.000 0.985 198 E CA 0.922 57.251 56.400 -0.118 0.000 0.801 198 E CB -0.240 29.399 29.700 -0.101 0.000 0.750 198 E HN 0.319 nan 8.360 nan 0.000 0.452 199 K N 0.788 121.066 120.400 -0.203 0.000 2.057 199 K HA -0.026 4.294 4.320 -0.001 0.000 0.207 199 K C 2.394 178.747 176.600 -0.411 0.000 1.049 199 K CA 0.523 56.582 56.287 -0.379 0.000 0.931 199 K CB -0.538 31.831 32.500 -0.219 0.000 0.714 199 K HN 0.170 nan 8.250 nan 0.000 0.440 200 L N 0.858 121.996 121.223 -0.142 0.000 2.046 200 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 200 L C 2.381 179.212 176.870 -0.065 0.000 1.077 200 L CA 1.433 56.258 54.840 -0.025 0.000 0.747 200 L CB -0.305 41.759 42.059 0.008 0.000 0.896 200 L HN 0.158 nan 8.230 nan 0.000 0.432 201 K N -0.263 120.062 120.400 -0.125 0.000 2.097 201 K HA -0.228 4.092 4.320 -0.001 0.000 0.205 201 K C 2.015 178.481 176.600 -0.223 0.000 1.050 201 K CA 1.292 57.488 56.287 -0.152 0.000 0.938 201 K CB -0.107 32.305 32.500 -0.146 0.000 0.718 201 K HN 0.300 nan 8.250 nan 0.000 0.442 202 E N 0.189 120.225 120.200 -0.274 0.000 2.110 202 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 202 E C 0.748 177.292 176.600 -0.093 0.000 0.988 202 E CA 1.122 57.343 56.400 -0.299 0.000 0.804 202 E CB 0.106 29.517 29.700 -0.482 0.000 0.745 202 E HN 0.327 nan 8.360 nan 0.000 0.458 203 Y N -0.381 119.962 120.300 0.072 0.000 2.470 203 Y HA 0.143 4.693 4.550 -0.000 0.000 0.284 203 Y C -0.212 175.859 175.900 0.285 0.000 1.188 203 Y CA 0.351 58.553 58.100 0.170 0.000 1.269 203 Y CB -0.494 37.995 38.460 0.048 0.000 1.094 203 Y HN 0.142 nan 8.280 nan 0.000 0.518 204 H N -1.815 117.307 119.070 0.087 0.000 2.791 204 H HA -0.107 4.448 4.556 -0.001 0.000 0.302 204 H C 0.736 176.092 175.328 0.048 0.000 1.198 204 H CA -0.231 55.847 56.048 0.049 0.000 1.145 204 H CB -1.598 28.194 29.762 0.050 0.000 1.385 204 H HN 0.383 nan 8.280 nan 0.000 0.409 205 A N 0.173 123.074 122.820 0.134 0.000 2.366 205 A HA 0.687 5.006 4.320 -0.001 0.000 0.249 205 A C 1.109 178.720 177.584 0.044 0.000 1.084 205 A CA -0.006 52.089 52.037 0.095 0.000 0.794 205 A CB 0.325 19.378 19.000 0.088 0.000 1.034 205 A HN 0.885 nan 8.150 nan 0.000 0.491 206 A N 1.951 124.796 122.820 0.042 0.000 2.507 206 A HA 0.480 4.800 4.320 -0.001 0.000 0.235 206 A C -2.207 175.335 177.584 -0.070 0.000 1.070 206 A CA -0.823 51.210 52.037 -0.006 0.000 0.768 206 A CB -0.900 18.107 19.000 0.011 0.000 1.011 206 A HN 0.633 nan 8.150 nan 0.000 0.502 207 P HA 0.162 nan 4.420 nan 0.000 0.261 207 P C -0.446 176.739 177.300 -0.192 0.000 1.173 207 P CA 0.844 63.729 63.100 -0.357 0.000 0.760 207 P CB 0.402 31.522 31.700 -0.966 0.000 0.783 208 A N 4.583 127.333 122.820 -0.116 0.000 2.328 208 A HA 0.498 4.818 4.320 -0.001 0.000 0.284 208 A C -0.402 177.152 177.584 -0.049 0.000 1.160 208 A CA -0.444 51.577 52.037 -0.027 0.000 0.818 208 A CB -0.075 18.922 19.000 -0.005 0.000 1.087 208 A HN 0.508 nan 8.150 nan 0.000 0.504 209 L N 2.115 123.307 121.223 -0.052 0.000 2.313 209 L HA 0.362 4.702 4.340 -0.001 0.000 0.283 209 L C -0.032 176.759 176.870 -0.132 0.000 1.013 209 L CA -0.892 53.862 54.840 -0.143 0.000 0.816 209 L CB 1.804 43.637 42.059 -0.377 0.000 1.236 209 L HN 0.825 nan 8.230 nan 0.000 0.419 210 Q N 1.709 121.466 119.800 -0.071 0.000 2.293 210 Q HA 0.273 4.613 4.340 -0.001 0.000 0.263 210 Q C 0.604 176.571 176.000 -0.055 0.000 1.002 210 Q CA 0.318 56.112 55.803 -0.015 0.000 0.910 210 Q CB 1.536 30.296 28.738 0.037 0.000 1.185 210 Q HN 0.719 nan 8.270 nan 0.000 0.401 211 G N 3.547 112.331 108.800 -0.027 0.000 3.192 211 G HA2 0.032 3.992 3.960 -0.001 0.000 0.239 211 G HA3 0.032 3.992 3.960 -0.001 0.000 0.239 211 G C -0.481 174.519 174.900 0.166 0.000 1.084 211 G CA -0.309 44.768 45.100 -0.038 0.000 0.784 211 G HN 0.586 nan 8.290 nan 0.000 0.540 212 F N 2.328 122.328 119.950 0.083 0.000 2.445 212 F HA 0.452 4.978 4.527 -0.001 0.000 0.359 212 F C 1.291 177.135 175.800 0.072 0.000 1.101 212 F CA 0.320 58.373 58.000 0.087 0.000 1.177 212 F CB 1.003 40.048 39.000 0.075 0.000 1.110 212 F HN 0.158 nan 8.300 nan 0.000 0.522 213 G N 7.201 115.775 108.800 -0.376 0.000 2.412 213 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.297 213 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.297 213 G C -0.145 174.780 174.900 0.041 0.000 0.965 213 G CA -0.037 44.955 45.100 -0.179 0.000 1.134 213 G HN 0.525 nan 8.290 nan 0.000 0.511 214 I N 1.512 122.128 120.570 0.078 0.000 2.269 214 I HA 0.264 4.434 4.170 -0.001 0.000 0.293 214 I C 1.197 177.441 176.117 0.212 0.000 1.106 214 I CA 0.534 61.922 61.300 0.148 0.000 1.248 214 I CB 0.385 38.488 38.000 0.171 0.000 1.444 214 I HN 0.377 nan 8.210 nan 0.000 0.497 215 S N 2.370 118.190 115.700 0.200 0.000 2.817 215 S HA 0.223 4.692 4.470 -0.001 0.000 0.262 215 S C 0.322 175.112 174.600 0.316 0.000 1.051 215 S CA -0.356 58.020 58.200 0.294 0.000 1.185 215 S CB 0.271 63.559 63.200 0.147 0.000 1.152 215 S HN 0.545 nan 8.310 nan 0.000 0.653 216 S N 0.102 115.901 115.700 0.166 0.000 2.556 216 S HA 0.673 5.143 4.470 -0.001 0.000 0.271 216 S C -2.860 171.723 174.600 -0.029 0.000 1.135 216 S CA -1.183 57.069 58.200 0.087 0.000 0.858 216 S CB 1.551 64.795 63.200 0.073 0.000 1.114 216 S HN -0.128 nan 8.310 nan 0.000 0.468 217 P HA -0.199 nan 4.420 nan 0.000 0.216 217 P C 1.438 178.691 177.300 -0.078 0.000 1.150 217 P CA 1.823 64.838 63.100 -0.142 0.000 0.843 217 P CB -0.031 31.588 31.700 -0.134 0.000 0.787 218 E N 0.019 120.198 120.200 -0.035 0.000 2.204 218 E HA -0.227 4.123 4.350 -0.001 0.000 0.194 218 E C 1.743 178.343 176.600 0.000 0.000 0.989 218 E CA 0.948 57.339 56.400 -0.015 0.000 0.824 218 E CB -0.771 28.929 29.700 -0.001 0.000 0.756 218 E HN 0.352 nan 8.360 nan 0.000 0.477 219 Q N 0.672 120.480 119.800 0.013 0.000 2.172 219 Q HA -0.046 4.294 4.340 -0.001 0.000 0.200 219 Q C 2.351 178.370 176.000 0.031 0.000 0.964 219 Q CA 1.252 57.078 55.803 0.038 0.000 0.855 219 Q CB 0.230 29.009 28.738 0.069 0.000 0.918 219 Q HN 0.191 nan 8.270 nan 0.000 0.444 220 V N 0.979 120.894 119.914 0.001 0.000 2.323 220 V HA -0.248 3.871 4.120 -0.001 0.000 0.244 220 V C 2.422 178.514 176.094 -0.003 0.000 1.041 220 V CA 2.006 64.305 62.300 -0.000 0.000 1.025 220 V CB -0.676 31.105 31.823 -0.071 0.000 0.656 220 V HN 0.454 nan 8.190 nan 0.000 0.451 221 S N 1.323 117.011 115.700 -0.020 0.000 2.368 221 S HA -0.150 4.320 4.470 -0.001 0.000 0.225 221 S C 2.137 176.736 174.600 -0.001 0.000 1.030 221 S CA 1.313 59.505 58.200 -0.014 0.000 0.999 221 S CB -0.644 62.542 63.200 -0.023 0.000 0.844 221 S HN 0.560 nan 8.310 nan 0.000 0.459 222 A N 2.404 125.226 122.820 0.005 0.000 1.908 222 A HA 0.222 4.541 4.320 -0.001 0.000 0.218 222 A C 2.569 180.161 177.584 0.014 0.000 1.181 222 A CA 1.938 53.981 52.037 0.011 0.000 0.627 222 A CB -1.554 17.457 19.000 0.019 0.000 0.818 222 A HN 0.863 nan 8.150 nan 0.000 0.445 223 A N -0.585 122.249 122.820 0.022 0.000 1.883 223 A HA -0.038 4.281 4.320 -0.001 0.000 0.217 223 A C 2.241 179.834 177.584 0.014 0.000 1.186 223 A CA 1.938 53.989 52.037 0.024 0.000 0.624 223 A CB -1.004 18.017 19.000 0.035 0.000 0.822 223 A HN 0.434 nan 8.150 nan 0.000 0.444 224 V N -0.183 119.740 119.914 0.015 0.000 2.358 224 V HA -0.225 3.895 4.120 -0.001 0.000 0.246 224 V C 2.616 178.713 176.094 0.004 0.000 1.047 224 V CA 2.217 64.525 62.300 0.012 0.000 1.035 224 V CB -0.803 31.029 31.823 0.016 0.000 0.658 224 V HN 0.648 nan 8.190 nan 0.000 0.452 225 R N 0.312 120.813 120.500 0.002 0.000 2.152 225 R HA -0.092 4.248 4.340 -0.001 0.000 0.232 225 R C 2.072 178.368 176.300 -0.006 0.000 1.117 225 R CA 1.352 57.451 56.100 -0.003 0.000 0.981 225 R CB -0.323 29.975 30.300 -0.003 0.000 0.870 225 R HN 0.503 nan 8.270 nan 0.000 0.451 226 A N -0.845 121.972 122.820 -0.004 0.000 2.167 226 A HA 0.171 4.490 4.320 -0.001 0.000 0.214 226 A C 1.449 179.024 177.584 -0.015 0.000 1.151 226 A CA 1.013 53.044 52.037 -0.009 0.000 0.735 226 A CB -0.072 18.925 19.000 -0.005 0.000 0.802 226 A HN 0.567 nan 8.150 nan 0.000 0.467 227 G N -2.491 106.301 108.800 -0.014 0.000 2.211 227 G HA2 0.174 4.133 3.960 -0.001 0.000 0.201 227 G HA3 0.174 4.133 3.960 -0.001 0.000 0.201 227 G C 0.471 175.355 174.900 -0.026 0.000 0.997 227 G CA 0.110 45.197 45.100 -0.023 0.000 0.652 227 G HN 1.450 nan 8.290 nan 0.000 0.500 228 A N 0.433 123.243 122.820 -0.016 0.000 2.406 228 A HA 0.777 5.096 4.320 -0.001 0.000 0.243 228 A C 1.640 179.217 177.584 -0.012 0.000 1.082 228 A CA 1.076 53.101 52.037 -0.019 0.000 0.786 228 A CB 0.647 19.643 19.000 -0.007 0.000 1.029 228 A HN 1.707 nan 8.150 nan 0.000 0.495 229 A N 0.561 123.365 122.820 -0.027 0.000 2.208 229 A HA 0.511 4.831 4.320 -0.001 0.000 0.209 229 A C 1.105 178.760 177.584 0.117 0.000 1.161 229 A CA 1.358 53.407 52.037 0.021 0.000 0.782 229 A CB -0.633 18.294 19.000 -0.123 0.000 0.816 229 A HN 2.314 nan 8.150 nan 0.000 0.477 230 G N -2.675 106.162 108.800 0.062 0.000 2.323 230 G HA2 0.609 4.569 3.960 -0.001 0.000 0.291 230 G HA3 0.609 4.569 3.960 -0.001 0.000 0.291 230 G C -1.331 173.580 174.900 0.018 0.000 1.278 230 G CA 0.056 45.196 45.100 0.067 0.000 0.860 230 G HN 1.238 nan 8.290 nan 0.000 0.504 231 A N -0.808 122.029 122.820 0.029 0.000 2.515 231 A HA 0.833 5.152 4.320 -0.001 0.000 0.298 231 A C -1.138 176.411 177.584 -0.058 0.000 1.059 231 A CA -0.541 51.506 52.037 0.016 0.000 0.698 231 A CB 1.319 20.388 19.000 0.115 0.000 1.289 231 A HN 0.944 nan 8.150 nan 0.000 0.404 232 I N 1.303 121.793 120.570 -0.134 0.000 2.378 232 I HA 0.343 4.513 4.170 -0.001 0.000 0.291 232 I C 0.440 176.536 176.117 -0.036 0.000 0.992 232 I CA -0.422 60.758 61.300 -0.201 0.000 1.154 232 I CB 2.139 39.923 38.000 -0.360 0.000 1.315 232 I HN 0.542 nan 8.210 nan 0.000 0.448 233 S N 4.309 120.015 115.700 0.009 0.000 2.473 233 S HA 0.287 4.756 4.470 -0.001 0.000 0.312 233 S C 1.202 175.897 174.600 0.158 0.000 1.087 233 S CA -0.431 57.880 58.200 0.185 0.000 1.077 233 S CB 0.467 63.915 63.200 0.413 0.000 1.065 233 S HN 0.865 nan 8.310 nan 0.000 0.510 234 G N 2.429 111.294 108.800 0.108 0.000 2.534 234 G HA2 -0.037 3.923 3.960 -0.001 0.000 0.217 234 G HA3 -0.037 3.923 3.960 -0.001 0.000 0.217 234 G C 1.030 175.959 174.900 0.049 0.000 1.128 234 G CA 0.783 45.917 45.100 0.058 0.000 0.784 234 G HN 0.967 nan 8.290 nan 0.000 0.542 235 S N -2.241 113.514 115.700 0.091 0.000 2.551 235 S HA 0.446 4.915 4.470 -0.001 0.000 0.276 235 S C 1.980 176.614 174.600 0.057 0.000 1.051 235 S CA 0.993 59.246 58.200 0.087 0.000 1.377 235 S CB -0.113 63.093 63.200 0.009 0.000 1.208 235 S HN 0.462 nan 8.310 nan 0.000 0.656 236 A N 2.925 125.774 122.820 0.049 0.000 1.940 236 A HA 0.057 4.377 4.320 -0.001 0.000 0.219 236 A C 2.025 179.495 177.584 -0.190 0.000 1.176 236 A CA 1.696 53.675 52.037 -0.096 0.000 0.631 236 A CB -0.770 18.199 19.000 -0.053 0.000 0.814 236 A HN 0.510 nan 8.150 nan 0.000 0.446 237 I N -0.140 120.431 120.570 0.002 0.000 2.252 237 I HA -0.149 4.020 4.170 -0.001 0.000 0.245 237 I C 2.482 178.594 176.117 -0.008 0.000 1.102 237 I CA 1.104 62.412 61.300 0.014 0.000 1.385 237 I CB -1.528 36.543 38.000 0.118 0.000 1.064 237 I HN 0.149 nan 8.210 nan 0.000 0.414 238 V N 1.662 121.604 119.914 0.047 0.000 2.407 238 V HA -0.285 3.834 4.120 -0.001 0.000 0.248 238 V C 3.118 179.211 176.094 -0.002 0.000 1.055 238 V CA 2.531 64.858 62.300 0.045 0.000 1.049 238 V CB -1.533 30.364 31.823 0.123 0.000 0.662 238 V HN 0.549 nan 8.190 nan 0.000 0.455 239 K N 0.268 120.649 120.400 -0.031 0.000 2.057 239 K HA -0.131 4.189 4.320 -0.001 0.000 0.207 239 K C 1.928 178.484 176.600 -0.073 0.000 1.049 239 K CA 2.050 58.304 56.287 -0.055 0.000 0.931 239 K CB -0.900 31.550 32.500 -0.082 0.000 0.714 239 K HN 0.565 nan 8.250 nan 0.000 0.440 240 I N 0.143 120.647 120.570 -0.110 0.000 2.286 240 I HA -0.193 3.977 4.170 -0.001 0.000 0.248 240 I C 2.466 178.552 176.117 -0.051 0.000 1.115 240 I CA 1.163 62.403 61.300 -0.100 0.000 1.392 240 I CB -0.227 37.692 38.000 -0.134 0.000 1.065 240 I HN 0.254 nan 8.210 nan 0.000 0.418 241 I N 0.631 121.179 120.570 -0.038 0.000 2.163 241 I HA -0.288 3.882 4.170 -0.001 0.000 0.240 241 I C 2.648 178.753 176.117 -0.019 0.000 1.081 241 I CA 1.462 62.748 61.300 -0.023 0.000 1.353 241 I CB -0.395 37.593 38.000 -0.020 0.000 1.054 241 I HN 0.267 nan 8.210 nan 0.000 0.407 242 E N 1.685 121.875 120.200 -0.017 0.000 2.118 242 E HA -0.296 4.054 4.350 -0.001 0.000 0.195 242 E C 2.306 178.898 176.600 -0.015 0.000 0.992 242 E CA 2.052 58.445 56.400 -0.012 0.000 0.804 242 E CB 0.028 29.723 29.700 -0.008 0.000 0.741 242 E HN 0.436 nan 8.360 nan 0.000 0.458 243 K N 0.599 120.986 120.400 -0.023 0.000 2.228 243 K HA 0.014 4.334 4.320 -0.001 0.000 0.202 243 K C 1.261 177.851 176.600 -0.016 0.000 1.051 243 K CA 1.219 57.493 56.287 -0.021 0.000 0.960 243 K CB -0.344 32.138 32.500 -0.031 0.000 0.743 243 K HN 0.171 nan 8.250 nan 0.000 0.458 244 N N 0.523 119.213 118.700 -0.016 0.000 2.389 244 N HA 0.216 4.956 4.740 -0.001 0.000 0.260 244 N C 0.879 176.385 175.510 -0.008 0.000 1.191 244 N CA -0.082 52.962 53.050 -0.011 0.000 0.885 244 N CB 0.636 39.117 38.487 -0.010 0.000 1.162 244 N HN 0.269 nan 8.380 nan 0.000 0.512 245 L N 0.333 121.552 121.223 -0.007 0.000 2.127 245 L HA -0.136 4.203 4.340 -0.001 0.000 0.211 245 L C 2.346 179.214 176.870 -0.003 0.000 1.089 245 L CA 1.167 56.004 54.840 -0.005 0.000 0.757 245 L CB -0.260 41.797 42.059 -0.004 0.000 0.899 245 L HN 0.187 nan 8.230 nan 0.000 0.434 246 A N -0.705 122.113 122.820 -0.003 0.000 2.016 246 A HA -0.038 4.282 4.320 -0.001 0.000 0.217 246 A C 1.262 178.846 177.584 -0.001 0.000 1.162 246 A CA 1.087 53.123 52.037 -0.002 0.000 0.662 246 A CB -0.167 18.832 19.000 -0.001 0.000 0.812 246 A HN 0.429 nan 8.150 nan 0.000 0.450 247 S N -1.479 114.220 115.700 -0.002 0.000 2.539 247 S HA 0.506 4.976 4.470 -0.001 0.000 0.235 247 S C -2.336 172.264 174.600 -0.001 0.000 1.326 247 S CA -1.177 57.022 58.200 -0.001 0.000 1.183 247 S CB 1.607 64.807 63.200 -0.000 0.000 1.073 247 S HN -0.009 nan 8.310 nan 0.000 0.480 248 P HA -0.135 nan 4.420 nan 0.000 0.216 248 P C 1.954 179.255 177.300 0.001 0.000 1.150 248 P CA 2.264 65.364 63.100 -0.001 0.000 0.843 248 P CB 0.003 31.702 31.700 -0.001 0.000 0.787 249 K N 0.255 120.656 120.400 0.002 0.000 2.026 249 K HA -0.211 4.108 4.320 -0.001 0.000 0.208 249 K C 2.146 178.749 176.600 0.006 0.000 1.048 249 K CA 1.951 58.240 56.287 0.004 0.000 0.929 249 K CB -1.845 30.658 32.500 0.004 0.000 0.713 249 K HN 0.255 nan 8.250 nan 0.000 0.439 250 Q N -1.071 118.732 119.800 0.004 0.000 2.167 250 Q HA -0.025 4.314 4.340 -0.001 0.000 0.202 250 Q C 2.283 178.286 176.000 0.006 0.000 0.970 250 Q CA 1.367 57.173 55.803 0.005 0.000 0.855 250 Q CB -0.106 28.634 28.738 0.003 0.000 0.911 250 Q HN 0.696 nan 8.270 nan 0.000 0.438 251 M N 0.057 119.658 119.600 0.003 0.000 2.067 251 M HA -0.203 4.276 4.480 -0.001 0.000 0.260 251 M C 1.805 178.111 176.300 0.010 0.000 1.069 251 M CA 1.485 56.786 55.300 0.002 0.000 1.117 251 M CB -0.042 32.556 32.600 -0.003 0.000 1.334 251 M HN 0.290 nan 8.290 nan 0.000 0.407 252 L N 0.057 121.286 121.223 0.011 0.000 2.083 252 L HA -0.165 4.175 4.340 -0.001 0.000 0.209 252 L C 2.764 179.649 176.870 0.025 0.000 1.083 252 L CA 1.118 55.968 54.840 0.017 0.000 0.752 252 L CB -1.131 40.936 42.059 0.013 0.000 0.899 252 L HN 0.414 nan 8.230 nan 0.000 0.433 253 A N 0.039 122.872 122.820 0.021 0.000 1.877 253 A HA -0.221 4.099 4.320 -0.001 0.000 0.216 253 A C 2.204 179.810 177.584 0.036 0.000 1.186 253 A CA 1.684 53.736 52.037 0.024 0.000 0.620 253 A CB -0.431 18.579 19.000 0.017 0.000 0.822 253 A HN 0.424 nan 8.150 nan 0.000 0.443 254 E N -0.410 119.811 120.200 0.035 0.000 2.150 254 E HA -0.080 4.269 4.350 -0.001 0.000 0.193 254 E C 1.930 178.583 176.600 0.088 0.000 0.985 254 E CA 0.756 57.185 56.400 0.048 0.000 0.814 254 E CB -0.196 29.517 29.700 0.021 0.000 0.752 254 E HN 0.622 nan 8.360 nan 0.000 0.466 255 L N 0.398 121.668 121.223 0.077 0.000 2.056 255 L HA -0.148 4.192 4.340 -0.001 0.000 0.207 255 L C 2.721 179.678 176.870 0.145 0.000 1.078 255 L CA 1.014 55.927 54.840 0.123 0.000 0.749 255 L CB -0.322 41.784 42.059 0.078 0.000 0.901 255 L HN 0.066 nan 8.230 nan 0.000 0.433 256 R N -0.434 120.119 120.500 0.088 0.000 2.092 256 R HA -0.176 4.164 4.340 -0.001 0.000 0.231 256 R C 2.514 178.850 176.300 0.060 0.000 1.119 256 R CA 1.686 57.825 56.100 0.064 0.000 0.970 256 R CB -0.184 30.139 30.300 0.039 0.000 0.864 256 R HN 0.182 nan 8.270 nan 0.000 0.440 257 S N -0.243 115.501 115.700 0.073 0.000 2.355 257 S HA -0.166 4.303 4.470 -0.001 0.000 0.222 257 S C 1.644 176.289 174.600 0.076 0.000 1.031 257 S CA 1.208 59.444 58.200 0.061 0.000 0.993 257 S CB -0.419 62.821 63.200 0.066 0.000 0.859 257 S HN 0.471 nan 8.310 nan 0.000 0.453 258 F N 2.180 122.120 119.950 -0.016 0.000 2.075 258 F HA -0.032 4.495 4.527 -0.001 0.000 0.297 258 F C 2.175 177.935 175.800 -0.068 0.000 1.113 258 F CA 1.628 59.610 58.000 -0.030 0.000 1.218 258 F CB -0.844 38.161 39.000 0.008 0.000 0.984 258 F HN 0.053 nan 8.300 nan 0.000 0.472 259 V N -0.562 119.333 119.914 -0.032 0.000 2.332 259 V HA -0.311 3.809 4.120 -0.001 0.000 0.248 259 V C 2.682 178.633 176.094 -0.238 0.000 1.055 259 V CA 2.074 64.310 62.300 -0.108 0.000 1.038 259 V CB -1.148 30.778 31.823 0.172 0.000 0.651 259 V HN 0.513 nan 8.190 nan 0.000 0.450 260 S N -0.416 115.206 115.700 -0.131 0.000 2.370 260 S HA -0.200 4.269 4.470 -0.001 0.000 0.226 260 S C 2.114 176.592 174.600 -0.204 0.000 1.033 260 S CA 1.677 59.802 58.200 -0.124 0.000 1.011 260 S CB -0.309 62.853 63.200 -0.062 0.000 0.852 260 S HN 0.633 nan 8.310 nan 0.000 0.457 261 A N 1.613 124.282 122.820 -0.253 0.000 1.898 261 A HA 0.020 4.340 4.320 -0.001 0.000 0.216 261 A C 2.245 179.579 177.584 -0.418 0.000 1.181 261 A CA 1.497 53.371 52.037 -0.273 0.000 0.620 261 A CB -0.525 18.341 19.000 -0.224 0.000 0.819 261 A HN 0.533 nan 8.150 nan 0.000 0.442 262 M N -0.523 118.646 119.600 -0.719 0.000 2.132 262 M HA -0.094 4.386 4.480 -0.001 0.000 0.263 262 M C 2.065 177.883 176.300 -0.802 0.000 1.065 262 M CA 1.882 56.580 55.300 -1.003 0.000 1.122 262 M CB -1.017 30.419 32.600 -1.939 0.000 1.365 262 M HN 0.418 nan 8.290 nan 0.000 0.411 263 K N 0.965 120.994 120.400 -0.619 0.000 2.097 263 K HA 0.048 4.367 4.320 -0.001 0.000 0.205 263 K C 1.880 178.375 176.600 -0.175 0.000 1.050 263 K CA 1.636 57.763 56.287 -0.266 0.000 0.938 263 K CB -0.559 31.881 32.500 -0.099 0.000 0.718 263 K HN 0.187 nan 8.250 nan 0.000 0.442 264 A N 0.665 123.374 122.820 -0.184 0.000 1.940 264 A HA -0.061 4.259 4.320 -0.001 0.000 0.219 264 A C 2.321 179.835 177.584 -0.116 0.000 1.176 264 A CA 1.957 53.921 52.037 -0.123 0.000 0.631 264 A CB -1.014 17.917 19.000 -0.115 0.000 0.814 264 A HN 0.418 nan 8.150 nan 0.000 0.446 265 A N 0.118 122.843 122.820 -0.160 0.000 2.125 265 A HA 0.003 4.323 4.320 -0.001 0.000 0.219 265 A C 2.279 179.811 177.584 -0.086 0.000 1.156 265 A CA 1.901 53.863 52.037 -0.126 0.000 0.671 265 A CB -0.681 18.221 19.000 -0.162 0.000 0.794 265 A HN 0.996 nan 8.150 nan 0.000 0.459 266 S N -0.907 114.745 115.700 -0.080 0.000 2.524 266 S HA 0.164 4.634 4.470 -0.001 0.000 0.216 266 S C 0.986 175.577 174.600 -0.015 0.000 0.987 266 S CA -0.474 57.709 58.200 -0.028 0.000 0.909 266 S CB -0.002 63.201 63.200 0.005 0.000 0.781 266 S HN 0.560 nan 8.310 nan 0.000 0.521 267 R N 0.928 121.412 120.500 -0.027 0.000 2.541 267 R HA 0.831 5.171 4.340 -0.001 0.000 0.263 267 R C -0.130 176.161 176.300 -0.015 0.000 1.112 267 R CA 0.120 56.210 56.100 -0.017 0.000 1.170 267 R CB 0.923 31.209 30.300 -0.023 0.000 1.167 267 R HN 0.391 nan 8.270 nan 0.000 0.582 268 A N 0.000 122.814 122.820 -0.010 0.000 2.254 268 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 268 A CA 0.000 nan 52.037 nan 0.000 0.836 268 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486