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 1kfe_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 0.000 176.339 176.300 0.065 0.000 1.140 1 M CA 0.000 55.328 55.300 0.047 0.000 0.988 1 M CB 0.000 32.619 32.600 0.031 0.000 1.302 2 E N 0.348 120.582 120.200 0.057 0.000 3.858 2 E HA 0.309 4.659 4.350 -0.000 0.000 0.208 2 E C 0.587 177.225 176.600 0.063 0.000 1.041 2 E CA -0.080 56.371 56.400 0.085 0.000 1.368 2 E CB 0.889 30.639 29.700 0.084 0.000 1.176 2 E HN 0.452 nan 8.360 nan 0.000 0.448 3 R N -0.272 120.231 120.500 0.005 0.000 2.081 3 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 3 R C 1.286 177.526 176.300 -0.100 0.000 1.131 3 R CA 1.393 57.439 56.100 -0.090 0.000 0.960 3 R CB -0.124 30.057 30.300 -0.198 0.000 0.856 3 R HN 0.275 nan 8.270 nan 0.000 0.436 4 Y N 1.365 121.700 120.300 0.058 0.000 2.200 4 Y HA -0.177 4.373 4.550 -0.000 0.000 0.290 4 Y C 2.317 178.314 175.900 0.162 0.000 1.137 4 Y CA 1.426 59.572 58.100 0.077 0.000 1.163 4 Y CB -0.296 38.322 38.460 0.262 0.000 0.988 4 Y HN 0.060 nan 8.280 nan 0.000 0.518 5 E N -0.111 120.297 120.200 0.347 0.000 2.051 5 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 5 E C 1.884 178.598 176.600 0.189 0.000 0.991 5 E CA 1.446 58.017 56.400 0.286 0.000 0.799 5 E CB -0.298 29.522 29.700 0.200 0.000 0.748 5 E HN 0.347 nan 8.360 nan 0.000 0.449 6 N N 0.240 119.003 118.700 0.105 0.000 2.166 6 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 6 N C 1.718 177.239 175.510 0.018 0.000 1.019 6 N CA 0.642 53.723 53.050 0.052 0.000 0.856 6 N CB -0.282 38.216 38.487 0.018 0.000 0.993 6 N HN 0.121 nan 8.380 nan 0.000 0.426 7 L N -0.126 121.069 121.223 -0.047 0.000 2.005 7 L HA 0.006 4.346 4.340 -0.000 0.000 0.207 7 L C 1.700 178.491 176.870 -0.132 0.000 1.072 7 L CA 1.555 56.301 54.840 -0.157 0.000 0.744 7 L CB -0.772 41.088 42.059 -0.331 0.000 0.895 7 L HN -0.071 nan 8.230 nan 0.000 0.433 8 F N 0.200 120.205 119.950 0.091 0.000 2.269 8 F HA -0.070 4.457 4.527 0.000 0.000 0.301 8 F C 2.498 178.328 175.800 0.050 0.000 1.082 8 F CA 0.990 59.034 58.000 0.073 0.000 1.360 8 F CB -1.316 37.739 39.000 0.091 0.000 1.041 8 F HN 0.229 nan 8.300 nan 0.000 0.512 9 A N -0.230 122.714 122.820 0.206 0.000 1.873 9 A HA -0.215 4.105 4.320 -0.000 0.000 0.215 9 A C 2.172 179.808 177.584 0.086 0.000 1.186 9 A CA 1.570 53.685 52.037 0.129 0.000 0.616 9 A CB -0.729 18.330 19.000 0.099 0.000 0.823 9 A HN 0.433 nan 8.150 nan 0.000 0.442 10 Q N -0.393 119.442 119.800 0.059 0.000 2.079 10 Q HA -0.052 4.288 4.340 -0.000 0.000 0.200 10 Q C 2.078 178.101 176.000 0.037 0.000 0.974 10 Q CA 1.329 57.151 55.803 0.033 0.000 0.840 10 Q CB -0.339 28.403 28.738 0.007 0.000 0.898 10 Q HN 0.654 nan 8.270 nan 0.000 0.430 11 L N 1.012 122.264 121.223 0.049 0.000 2.131 11 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 11 L C 2.382 179.297 176.870 0.075 0.000 1.092 11 L CA 0.866 55.742 54.840 0.060 0.000 0.759 11 L CB -0.556 41.555 42.059 0.087 0.000 0.903 11 L HN 0.394 nan 8.230 nan 0.000 0.435 12 N N 0.087 118.844 118.700 0.095 0.000 2.142 12 N HA -0.198 4.542 4.740 -0.000 0.000 0.186 12 N C 1.197 176.735 175.510 0.046 0.000 1.023 12 N CA 1.314 54.407 53.050 0.073 0.000 0.852 12 N CB 0.088 38.622 38.487 0.078 0.000 0.998 12 N HN 0.290 nan 8.380 nan 0.000 0.424 13 D N 0.416 120.842 120.400 0.043 0.000 2.309 13 D HA -0.099 4.541 4.640 -0.000 0.000 0.212 13 D C 0.928 177.241 176.300 0.022 0.000 0.968 13 D CA 0.846 54.864 54.000 0.029 0.000 0.882 13 D CB -0.004 40.812 40.800 0.027 0.000 0.918 13 D HN 0.382 nan 8.370 nan 0.000 0.503 14 R N -0.126 120.389 120.500 0.025 0.000 2.509 14 R HA 0.260 4.600 4.340 -0.000 0.000 0.300 14 R C -0.026 176.285 176.300 0.018 0.000 0.985 14 R CA -0.361 55.749 56.100 0.017 0.000 1.092 14 R CB 0.664 30.973 30.300 0.014 0.000 1.237 14 R HN -0.048 nan 8.270 nan 0.000 0.546 15 R N 1.402 121.916 120.500 0.023 0.000 3.322 15 R HA -0.216 4.124 4.340 -0.000 0.000 0.253 15 R C -0.656 175.657 176.300 0.021 0.000 0.987 15 R CA 0.854 56.966 56.100 0.021 0.000 0.666 15 R CB -1.538 28.769 30.300 0.011 0.000 1.072 15 R HN 0.398 nan 8.270 nan 0.000 0.447 16 E N -0.585 119.634 120.200 0.033 0.000 2.227 16 E HA 0.529 4.879 4.350 -0.000 0.000 0.268 16 E C 0.276 176.910 176.600 0.056 0.000 0.907 16 E CA -0.457 55.963 56.400 0.033 0.000 0.786 16 E CB 1.667 31.383 29.700 0.026 0.000 1.191 16 E HN 0.315 nan 8.360 nan 0.000 0.411 17 G N 0.760 109.590 108.800 0.051 0.000 2.412 17 G HA2 0.561 4.521 3.960 -0.000 0.000 0.318 17 G HA3 0.561 4.521 3.960 -0.000 0.000 0.318 17 G C -0.823 174.129 174.900 0.086 0.000 1.146 17 G CA -0.389 44.756 45.100 0.075 0.000 0.882 17 G HN 0.528 nan 8.290 nan 0.000 0.501 18 A N 0.318 123.207 122.820 0.115 0.000 2.316 18 A HA 0.672 4.992 4.320 -0.000 0.000 0.284 18 A C -1.178 176.465 177.584 0.099 0.000 1.115 18 A CA -0.449 51.629 52.037 0.068 0.000 0.812 18 A CB 0.772 19.786 19.000 0.024 0.000 1.064 18 A HN 0.859 nan 8.150 nan 0.000 0.489 19 F N 2.658 122.568 119.950 -0.065 0.000 2.477 19 F HA 0.587 5.114 4.527 -0.000 0.000 0.335 19 F C -0.993 174.768 175.800 -0.066 0.000 1.130 19 F CA -1.024 56.934 58.000 -0.070 0.000 0.948 19 F CB 1.847 40.799 39.000 -0.081 0.000 1.154 19 F HN 0.264 nan 8.300 nan 0.000 0.439 20 V N 8.518 127.889 119.914 -0.904 0.000 2.376 20 V HA 0.438 4.558 4.120 -0.000 0.000 0.287 20 V C -2.317 173.318 176.094 -0.766 0.000 1.015 20 V CA -1.500 60.392 62.300 -0.680 0.000 0.834 20 V CB 1.489 33.094 31.823 -0.363 0.000 1.001 20 V HN 0.625 nan 8.190 nan 0.000 0.428 21 P HA 0.399 nan 4.420 nan 0.000 0.286 21 P C -1.150 176.130 177.300 -0.033 0.000 1.261 21 P CA -0.485 62.458 63.100 -0.262 0.000 0.821 21 P CB 1.822 33.464 31.700 -0.096 0.000 1.013 22 F N 3.931 123.862 119.950 -0.033 0.000 2.450 22 F HA 0.563 5.090 4.527 -0.000 0.000 0.332 22 F C -0.958 174.853 175.800 0.019 0.000 1.093 22 F CA -0.504 57.502 58.000 0.010 0.000 1.003 22 F CB 1.440 40.472 39.000 0.052 0.000 1.151 22 F HN 0.282 nan 8.300 nan 0.000 0.474 23 V N 1.144 120.369 119.914 -1.148 0.000 3.087 23 V HA 0.580 4.700 4.120 -0.000 0.000 0.306 23 V C -0.772 174.698 176.094 -1.039 0.000 1.187 23 V CA -0.802 61.023 62.300 -0.791 0.000 0.999 23 V CB 1.234 32.859 31.823 -0.329 0.000 1.049 23 V HN 0.792 nan 8.190 nan 0.000 0.431 24 T N 4.273 118.531 114.554 -0.493 0.000 2.771 24 T HA 0.551 4.901 4.350 -0.000 0.000 0.291 24 T C 0.110 174.685 174.700 -0.209 0.000 0.954 24 T CA -0.171 61.770 62.100 -0.265 0.000 1.045 24 T CB 0.627 69.477 68.868 -0.031 0.000 0.917 24 T HN 0.639 nan 8.240 nan 0.000 0.484 25 L N 3.015 124.121 121.223 -0.195 0.000 2.540 25 L HA 0.295 4.635 4.340 -0.000 0.000 0.276 25 L C 1.566 178.358 176.870 -0.131 0.000 1.212 25 L CA 0.584 55.330 54.840 -0.158 0.000 0.893 25 L CB 0.057 42.024 42.059 -0.154 0.000 1.138 25 L HN 1.062 nan 8.230 nan 0.000 0.491 26 G N 1.984 110.720 108.800 -0.106 0.000 2.176 26 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.253 26 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.253 26 G C -0.084 174.768 174.900 -0.079 0.000 0.979 26 G CA 0.149 45.197 45.100 -0.087 0.000 0.641 26 G HN 0.695 nan 8.290 nan 0.000 0.530 27 D N 0.481 120.832 120.400 -0.082 0.000 2.274 27 D HA 0.544 5.184 4.640 -0.000 0.000 0.239 27 D C -0.492 175.783 176.300 -0.043 0.000 1.104 27 D CA -2.025 51.940 54.000 -0.058 0.000 0.840 27 D CB 1.634 42.402 40.800 -0.054 0.000 1.100 27 D HN 0.092 nan 8.370 nan 0.000 0.477 28 P HA 0.222 nan 4.420 nan 0.000 0.251 28 P C 0.187 177.477 177.300 -0.018 0.000 1.223 28 P CA 0.017 63.106 63.100 -0.018 0.000 0.796 28 P CB 0.779 32.474 31.700 -0.008 0.000 1.068 29 G N -0.817 107.970 108.800 -0.023 0.000 2.677 29 G HA2 0.381 4.341 3.960 -0.000 0.000 0.291 29 G HA3 0.381 4.341 3.960 -0.000 0.000 0.291 29 G C 0.371 175.256 174.900 -0.024 0.000 1.435 29 G CA -0.596 44.493 45.100 -0.018 0.000 0.826 29 G HN -0.146 nan 8.290 nan 0.000 0.491 30 I N -0.201 120.357 120.570 -0.020 0.000 2.179 30 I HA -0.154 4.016 4.170 -0.000 0.000 0.242 30 I C 2.607 178.714 176.117 -0.018 0.000 1.088 30 I CA 1.695 62.982 61.300 -0.022 0.000 1.357 30 I CB 0.023 38.015 38.000 -0.013 0.000 1.051 30 I HN 0.783 nan 8.210 nan 0.000 0.409 31 E N 0.643 120.837 120.200 -0.010 0.000 2.051 31 E HA -0.328 4.022 4.350 -0.000 0.000 0.192 31 E C 2.179 178.774 176.600 -0.009 0.000 0.991 31 E CA 1.563 57.959 56.400 -0.007 0.000 0.799 31 E CB 0.009 29.707 29.700 -0.003 0.000 0.748 31 E HN 0.301 nan 8.360 nan 0.000 0.449 32 Q N 0.336 120.130 119.800 -0.010 0.000 2.167 32 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 32 Q C 2.052 178.041 176.000 -0.018 0.000 0.970 32 Q CA 1.792 57.588 55.803 -0.011 0.000 0.855 32 Q CB -0.421 28.311 28.738 -0.010 0.000 0.911 32 Q HN 0.151 nan 8.270 nan 0.000 0.438 33 S N -0.878 114.805 115.700 -0.028 0.000 2.368 33 S HA -0.070 4.400 4.470 -0.000 0.000 0.225 33 S C 1.749 176.326 174.600 -0.038 0.000 1.030 33 S CA 1.107 59.281 58.200 -0.043 0.000 0.999 33 S CB -0.279 62.886 63.200 -0.059 0.000 0.844 33 S HN 0.514 nan 8.310 nan 0.000 0.459 34 L N 0.764 121.972 121.223 -0.025 0.000 2.083 34 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 34 L C 2.609 179.479 176.870 -0.000 0.000 1.083 34 L CA 1.395 56.227 54.840 -0.012 0.000 0.752 34 L CB -0.407 41.651 42.059 -0.003 0.000 0.899 34 L HN 0.295 nan 8.230 nan 0.000 0.433 35 K N 0.066 120.466 120.400 -0.001 0.000 2.062 35 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 35 K C 2.071 178.671 176.600 0.001 0.000 1.051 35 K CA 1.111 57.402 56.287 0.006 0.000 0.941 35 K CB -0.115 32.388 32.500 0.005 0.000 0.719 35 K HN 0.217 nan 8.250 nan 0.000 0.440 36 I N 1.128 121.692 120.570 -0.010 0.000 2.163 36 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 36 I C 2.223 178.327 176.117 -0.023 0.000 1.085 36 I CA 1.369 62.661 61.300 -0.013 0.000 1.347 36 I CB -0.207 37.778 38.000 -0.026 0.000 1.044 36 I HN 0.118 nan 8.210 nan 0.000 0.408 37 I N 0.385 120.932 120.570 -0.039 0.000 2.252 37 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 37 I C 1.965 178.040 176.117 -0.069 0.000 1.102 37 I CA 1.266 62.527 61.300 -0.065 0.000 1.385 37 I CB -0.408 37.546 38.000 -0.076 0.000 1.064 37 I HN 0.212 nan 8.210 nan 0.000 0.414 38 D N 0.272 120.663 120.400 -0.015 0.000 2.178 38 D HA -0.129 4.511 4.640 -0.000 0.000 0.202 38 D C 2.210 178.510 176.300 -0.001 0.000 0.974 38 D CA 1.348 55.360 54.000 0.020 0.000 0.841 38 D CB -0.210 40.651 40.800 0.101 0.000 0.953 38 D HN 0.257 nan 8.370 nan 0.000 0.478 39 T N 0.891 115.447 114.554 0.004 0.000 2.821 39 T HA -0.019 4.331 4.350 -0.000 0.000 0.267 39 T C 2.194 176.901 174.700 0.011 0.000 1.046 39 T CA 0.432 62.540 62.100 0.014 0.000 1.139 39 T CB -0.101 68.780 68.868 0.021 0.000 0.871 39 T HN 0.135 nan 8.240 nan 0.000 0.454 40 L N 0.288 121.510 121.223 -0.001 0.000 2.046 40 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 40 L C 2.423 179.282 176.870 -0.018 0.000 1.077 40 L CA 1.224 56.073 54.840 0.016 0.000 0.747 40 L CB -0.629 41.429 42.059 -0.001 0.000 0.896 40 L HN 0.270 nan 8.230 nan 0.000 0.432 41 I N -0.023 120.493 120.570 -0.092 0.000 2.202 41 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 41 I C 2.202 178.285 176.117 -0.057 0.000 1.091 41 I CA 1.510 62.725 61.300 -0.141 0.000 1.368 41 I CB -0.336 37.439 38.000 -0.376 0.000 1.058 41 I HN 0.245 nan 8.210 nan 0.000 0.410 42 D N 1.103 121.490 120.400 -0.021 0.000 2.149 42 D HA -0.161 4.479 4.640 -0.000 0.000 0.198 42 D C 2.023 178.329 176.300 0.010 0.000 0.990 42 D CA 1.307 55.315 54.000 0.012 0.000 0.839 42 D CB 0.090 40.907 40.800 0.028 0.000 0.948 42 D HN 0.306 nan 8.370 nan 0.000 0.460 43 A N -1.163 121.666 122.820 0.014 0.000 2.206 43 A HA 0.401 4.721 4.320 -0.000 0.000 0.211 43 A C 1.768 179.362 177.584 0.016 0.000 1.158 43 A CA 1.159 53.206 52.037 0.018 0.000 0.761 43 A CB -0.310 18.711 19.000 0.034 0.000 0.801 43 A HN 0.452 nan 8.150 nan 0.000 0.473 44 G N -2.570 106.242 108.800 0.020 0.000 2.183 44 G HA2 0.204 4.164 3.960 -0.000 0.000 0.168 44 G HA3 0.204 4.164 3.960 -0.000 0.000 0.168 44 G C 0.316 175.257 174.900 0.069 0.000 1.008 44 G CA -0.030 45.086 45.100 0.028 0.000 0.677 44 G HN 1.455 nan 8.290 nan 0.000 0.498 45 A N 0.497 123.359 122.820 0.070 0.000 2.520 45 A HA 0.492 4.812 4.320 -0.000 0.000 0.245 45 A C 1.189 178.754 177.584 -0.031 0.000 1.072 45 A CA 0.934 53.001 52.037 0.051 0.000 0.761 45 A CB 0.255 19.238 19.000 -0.028 0.000 1.004 45 A HN 0.230 nan 8.150 nan 0.000 0.499 46 D N 0.946 121.317 120.400 -0.048 0.000 2.249 46 D HA 0.264 4.904 4.640 -0.000 0.000 0.205 46 D C 0.772 176.988 176.300 -0.139 0.000 0.962 46 D CA 1.743 55.689 54.000 -0.091 0.000 0.860 46 D CB 0.315 41.060 40.800 -0.091 0.000 0.955 46 D HN 0.738 nan 8.370 nan 0.000 0.505 47 A N -0.222 122.513 122.820 -0.142 0.000 2.581 47 A HA 0.667 4.987 4.320 -0.000 0.000 0.290 47 A C -1.728 175.792 177.584 -0.107 0.000 1.119 47 A CA -0.621 51.344 52.037 -0.120 0.000 0.670 47 A CB 0.971 19.947 19.000 -0.040 0.000 1.280 47 A HN 0.028 nan 8.150 nan 0.000 0.425 48 L N 0.279 121.469 121.223 -0.055 0.000 2.370 48 L HA 0.666 5.006 4.340 -0.000 0.000 0.266 48 L C -0.292 176.606 176.870 0.047 0.000 1.002 48 L CA -0.432 54.378 54.840 -0.051 0.000 0.818 48 L CB 2.226 44.232 42.059 -0.088 0.000 1.325 48 L HN 0.881 nan 8.230 nan 0.000 0.418 49 E N 3.238 123.471 120.200 0.054 0.000 2.185 49 E HA 0.568 4.918 4.350 -0.000 0.000 0.261 49 E C -1.760 174.846 176.600 0.010 0.000 0.879 49 E CA -0.542 55.966 56.400 0.179 0.000 0.756 49 E CB 1.486 31.405 29.700 0.366 0.000 1.152 49 E HN 0.475 nan 8.360 nan 0.000 0.416 50 L N 3.541 124.752 121.223 -0.019 0.000 2.356 50 L HA 0.600 4.940 4.340 -0.000 0.000 0.277 50 L C 0.441 177.271 176.870 -0.066 0.000 0.996 50 L CA -1.010 53.710 54.840 -0.200 0.000 0.822 50 L CB 1.992 43.955 42.059 -0.159 0.000 1.256 50 L HN 0.591 nan 8.230 nan 0.000 0.413 51 G N 2.073 110.789 108.800 -0.140 0.000 2.389 51 G HA2 0.551 4.511 3.960 -0.000 0.000 0.317 51 G HA3 0.551 4.511 3.960 -0.000 0.000 0.317 51 G C -0.786 174.134 174.900 0.034 0.000 1.137 51 G CA -0.382 44.818 45.100 0.166 0.000 0.870 51 G HN 0.282 nan 8.290 nan 0.000 0.496 52 V N 3.607 123.567 119.914 0.076 0.000 2.370 52 V HA 0.254 4.374 4.120 -0.000 0.000 0.283 52 V C -1.918 174.236 176.094 0.099 0.000 1.023 52 V CA -1.442 60.878 62.300 0.033 0.000 0.857 52 V CB 1.755 33.608 31.823 0.050 0.000 0.985 52 V HN 0.591 nan 8.190 nan 0.000 0.443 53 P HA 0.021 nan 4.420 nan 0.000 0.260 53 P C -1.019 176.419 177.300 0.230 0.000 1.172 53 P CA 0.429 63.425 63.100 -0.174 0.000 0.760 53 P CB 0.049 31.231 31.700 -0.863 0.000 0.773 54 F N 2.396 122.486 119.950 0.234 0.000 2.556 54 F HA 0.299 4.826 4.527 -0.000 0.000 0.314 54 F C 1.413 177.401 175.800 0.313 0.000 1.106 54 F CA -0.761 57.423 58.000 0.307 0.000 0.911 54 F CB 1.460 40.519 39.000 0.098 0.000 1.190 54 F HN 0.310 nan 8.300 nan 0.000 0.448 55 S N 1.599 116.989 115.700 -0.517 0.000 2.387 55 S HA -0.170 4.300 4.470 -0.000 0.000 0.230 55 S C 0.087 174.304 174.600 -0.638 0.000 1.035 55 S CA 1.699 59.520 58.200 -0.632 0.000 1.014 55 S CB -0.508 62.280 63.200 -0.686 0.000 0.836 55 S HN 0.667 nan 8.310 nan 0.000 0.466 56 D N 2.216 121.961 120.400 -1.092 0.000 2.502 56 D HA 0.304 4.944 4.640 -0.000 0.000 0.301 56 D C -2.769 173.265 176.300 -0.443 0.000 1.202 56 D CA -1.254 52.397 54.000 -0.583 0.000 0.878 56 D CB 1.383 41.921 40.800 -0.437 0.000 1.062 56 D HN 0.278 nan 8.370 nan 0.000 0.499 57 P HA 0.030 nan 4.420 nan 0.000 0.230 57 P C 0.775 178.028 177.300 -0.079 0.000 1.791 57 P CA -0.371 62.441 63.100 -0.480 0.000 1.020 57 P CB 0.017 31.685 31.700 -0.055 0.000 1.977 58 L N -1.362 119.830 121.223 -0.052 0.000 2.642 58 L HA 0.122 4.462 4.340 -0.000 0.000 0.236 58 L C 1.613 178.573 176.870 0.149 0.000 1.169 58 L CA 1.466 56.347 54.840 0.069 0.000 0.851 58 L CB -1.417 40.682 42.059 0.066 0.000 0.968 58 L HN 0.109 nan 8.230 nan 0.000 0.453 59 A N -2.012 120.981 122.820 0.288 0.000 2.470 59 A HA 0.282 4.602 4.320 -0.000 0.000 0.251 59 A C 0.306 177.960 177.584 0.117 0.000 1.245 59 A CA -0.309 51.834 52.037 0.177 0.000 0.932 59 A CB -0.152 18.922 19.000 0.122 0.000 1.037 59 A HN 0.384 nan 8.150 nan 0.000 0.522 60 D N -0.427 120.062 120.400 0.148 0.000 2.269 60 D HA 0.486 5.125 4.640 -0.000 0.000 0.244 60 D C 0.384 176.712 176.300 0.046 0.000 0.992 60 D CA 0.038 54.085 54.000 0.078 0.000 0.894 60 D CB 1.977 42.847 40.800 0.117 0.000 1.248 60 D HN 0.179 nan 8.370 nan 0.000 0.468 61 G N 0.633 109.447 108.800 0.022 0.000 2.563 61 G HA2 0.253 4.213 3.960 -0.000 0.000 0.283 61 G HA3 0.253 4.213 3.960 -0.000 0.000 0.283 61 G C -1.741 173.175 174.900 0.028 0.000 1.309 61 G CA -0.760 44.352 45.100 0.021 0.000 1.022 61 G HN 0.211 nan 8.290 nan 0.000 0.501 62 P HA -0.087 nan 4.420 nan 0.000 0.215 62 P C 2.096 179.416 177.300 0.034 0.000 1.153 62 P CA 1.981 65.097 63.100 0.026 0.000 0.853 62 P CB 0.012 31.724 31.700 0.019 0.000 0.788 63 T N -0.114 114.460 114.554 0.034 0.000 2.652 63 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 63 T C 1.673 176.414 174.700 0.069 0.000 1.039 63 T CA 1.269 63.396 62.100 0.045 0.000 1.153 63 T CB -0.800 68.093 68.868 0.043 0.000 0.863 63 T HN -0.032 nan 8.240 nan 0.000 0.428 64 I N 1.464 122.079 120.570 0.074 0.000 2.315 64 I HA -0.088 4.082 4.170 -0.000 0.000 0.248 64 I C 2.499 178.681 176.117 0.108 0.000 1.117 64 I CA 1.134 62.503 61.300 0.114 0.000 1.404 64 I CB -1.446 36.599 38.000 0.076 0.000 1.071 64 I HN 0.361 nan 8.210 nan 0.000 0.419 65 Q N 0.728 120.575 119.800 0.078 0.000 2.096 65 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 65 Q C 1.965 178.009 176.000 0.073 0.000 0.982 65 Q CA 1.572 57.417 55.803 0.071 0.000 0.850 65 Q CB -0.126 28.638 28.738 0.044 0.000 0.901 65 Q HN 0.516 nan 8.270 nan 0.000 0.422 66 N N 0.059 118.795 118.700 0.061 0.000 2.331 66 N HA -0.071 4.669 4.740 -0.000 0.000 0.180 66 N C 1.498 177.042 175.510 0.056 0.000 1.019 66 N CA 1.093 54.175 53.050 0.054 0.000 0.881 66 N CB -0.193 38.318 38.487 0.040 0.000 0.972 66 N HN 0.228 nan 8.380 nan 0.000 0.435 67 A N 1.424 124.284 122.820 0.067 0.000 1.902 67 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 67 A C 2.070 179.668 177.584 0.024 0.000 1.181 67 A CA 1.350 53.420 52.037 0.056 0.000 0.623 67 A CB -0.451 18.611 19.000 0.103 0.000 0.818 67 A HN 0.190 nan 8.150 nan 0.000 0.443 68 N N 0.113 118.840 118.700 0.046 0.000 2.120 68 N HA -0.081 4.659 4.740 -0.000 0.000 0.188 68 N C 1.587 177.135 175.510 0.063 0.000 1.024 68 N CA 0.869 53.912 53.050 -0.012 0.000 0.852 68 N CB -0.367 38.184 38.487 0.108 0.000 1.003 68 N HN 0.302 nan 8.380 nan 0.000 0.424 69 L N 1.234 122.540 121.223 0.139 0.000 1.989 69 L HA -0.135 4.205 4.340 -0.000 0.000 0.211 69 L C 2.183 179.124 176.870 0.118 0.000 1.071 69 L CA 1.587 56.527 54.840 0.166 0.000 0.749 69 L CB -0.731 41.386 42.059 0.097 0.000 0.890 69 L HN 0.266 nan 8.230 nan 0.000 0.431 70 R N -0.683 119.850 120.500 0.055 0.000 2.083 70 R HA -0.170 4.170 4.340 -0.000 0.000 0.237 70 R C 2.251 178.554 176.300 0.004 0.000 1.137 70 R CA 1.473 57.591 56.100 0.029 0.000 0.951 70 R CB -0.432 29.875 30.300 0.012 0.000 0.851 70 R HN 0.390 nan 8.270 nan 0.000 0.434 71 A N 0.885 123.667 122.820 -0.063 0.000 1.883 71 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 71 A C 1.924 179.438 177.584 -0.117 0.000 1.186 71 A CA 1.366 53.314 52.037 -0.147 0.000 0.624 71 A CB -0.641 18.184 19.000 -0.290 0.000 0.822 71 A HN 0.199 nan 8.150 nan 0.000 0.444 72 F N 0.149 120.111 119.950 0.020 0.000 2.234 72 F HA -0.034 4.493 4.527 -0.000 0.000 0.299 72 F C 2.758 178.563 175.800 0.008 0.000 1.087 72 F CA 0.504 58.512 58.000 0.014 0.000 1.340 72 F CB -0.748 38.254 39.000 0.003 0.000 1.031 72 F HN 0.259 nan 8.300 nan 0.000 0.500 73 A N -0.145 122.784 122.820 0.181 0.000 1.972 73 A HA -0.022 4.298 4.320 -0.000 0.000 0.219 73 A C 2.280 179.909 177.584 0.076 0.000 1.169 73 A CA 1.577 53.676 52.037 0.104 0.000 0.635 73 A CB -1.120 17.922 19.000 0.070 0.000 0.810 73 A HN 0.257 nan 8.150 nan 0.000 0.446 74 A N -1.841 121.015 122.820 0.060 0.000 2.238 74 A HA 0.412 4.732 4.320 -0.000 0.000 0.208 74 A C 1.762 179.376 177.584 0.050 0.000 1.177 74 A CA 1.153 53.212 52.037 0.038 0.000 0.804 74 A CB -0.960 18.046 19.000 0.010 0.000 0.823 74 A HN 1.878 nan 8.150 nan 0.000 0.482 75 G N -1.235 107.620 108.800 0.092 0.000 2.148 75 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.254 75 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.254 75 G C 0.218 175.180 174.900 0.103 0.000 0.981 75 G CA 0.119 45.283 45.100 0.107 0.000 0.670 75 G HN 0.789 nan 8.290 nan 0.000 0.528 76 V N 1.923 121.873 119.914 0.061 0.000 2.599 76 V HA 0.478 4.598 4.120 -0.000 0.000 0.300 76 V C 1.176 177.310 176.094 0.067 0.000 1.034 76 V CA 1.007 63.311 62.300 0.007 0.000 1.115 76 V CB 0.781 32.540 31.823 -0.106 0.000 0.934 76 V HN 0.887 nan 8.190 nan 0.000 0.485 77 T N 2.685 117.289 114.554 0.083 0.000 2.926 77 T HA 0.507 4.857 4.350 -0.000 0.000 0.289 77 T C -2.166 172.609 174.700 0.125 0.000 1.054 77 T CA -2.117 60.070 62.100 0.145 0.000 1.015 77 T CB 2.236 71.189 68.868 0.142 0.000 1.167 77 T HN 0.300 nan 8.240 nan 0.000 0.526 78 P HA 0.026 nan 4.420 nan 0.000 0.217 78 P C 1.667 179.121 177.300 0.258 0.000 1.150 78 P CA 1.418 64.647 63.100 0.214 0.000 0.832 78 P CB -0.252 31.630 31.700 0.302 0.000 0.787 79 A N -0.152 122.799 122.820 0.219 0.000 1.908 79 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 79 A C 2.197 179.874 177.584 0.156 0.000 1.181 79 A CA 1.695 53.850 52.037 0.197 0.000 0.627 79 A CB -1.316 17.757 19.000 0.122 0.000 0.818 79 A HN 0.221 nan 8.150 nan 0.000 0.445 80 Q N -1.205 118.655 119.800 0.101 0.000 2.167 80 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 80 Q C 2.275 178.290 176.000 0.025 0.000 0.970 80 Q CA 1.372 57.209 55.803 0.057 0.000 0.855 80 Q CB -0.438 28.322 28.738 0.037 0.000 0.911 80 Q HN 0.761 nan 8.270 nan 0.000 0.438 81 C N -0.067 119.232 119.300 -0.001 0.000 2.429 81 C HA -0.127 4.333 4.460 -0.000 0.000 0.277 81 C C 2.267 177.150 174.990 -0.178 0.000 1.262 81 C CA 0.514 59.462 59.018 -0.117 0.000 1.733 81 C CB -0.989 26.643 27.740 -0.181 0.000 2.010 81 C HN 0.438 nan 8.230 nan 0.000 0.483 82 F N 1.272 121.212 119.950 -0.017 0.000 2.293 82 F HA -0.085 4.442 4.527 -0.000 0.000 0.300 82 F C 2.327 178.105 175.800 -0.037 0.000 1.086 82 F CA 1.473 59.447 58.000 -0.045 0.000 1.375 82 F CB -0.573 38.386 39.000 -0.068 0.000 1.045 82 F HN 0.378 nan 8.300 nan 0.000 0.516 83 E N -0.377 119.895 120.200 0.120 0.000 2.072 83 E HA -0.203 4.146 4.350 -0.000 0.000 0.190 83 E C 2.212 178.827 176.600 0.026 0.000 0.982 83 E CA 1.270 57.709 56.400 0.065 0.000 0.803 83 E CB -0.229 29.500 29.700 0.049 0.000 0.755 83 E HN 0.408 nan 8.360 nan 0.000 0.453 84 M N 0.497 120.095 119.600 -0.003 0.000 2.117 84 M HA -0.161 4.319 4.480 -0.000 0.000 0.262 84 M C 2.288 178.571 176.300 -0.029 0.000 1.065 84 M CA 1.298 56.584 55.300 -0.024 0.000 1.114 84 M CB -0.256 32.313 32.600 -0.051 0.000 1.361 84 M HN 0.116 nan 8.290 nan 0.000 0.408 85 L N -0.121 121.071 121.223 -0.053 0.000 2.042 85 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 85 L C 2.851 179.722 176.870 0.003 0.000 1.076 85 L CA 1.322 56.133 54.840 -0.049 0.000 0.749 85 L CB -0.908 41.090 42.059 -0.102 0.000 0.893 85 L HN 0.318 nan 8.230 nan 0.000 0.432 86 A N 0.235 123.071 122.820 0.027 0.000 1.902 86 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 86 A C 2.207 179.799 177.584 0.014 0.000 1.181 86 A CA 1.619 53.673 52.037 0.028 0.000 0.623 86 A CB -0.676 18.344 19.000 0.034 0.000 0.818 86 A HN 0.380 nan 8.150 nan 0.000 0.443 87 I N -0.449 120.127 120.570 0.010 0.000 2.252 87 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 87 I C 2.278 178.404 176.117 0.015 0.000 1.102 87 I CA 1.200 62.503 61.300 0.005 0.000 1.385 87 I CB -0.361 37.641 38.000 0.003 0.000 1.064 87 I HN 0.303 nan 8.210 nan 0.000 0.414 88 I N 0.525 121.114 120.570 0.032 0.000 2.179 88 I HA -0.295 3.874 4.170 -0.000 0.000 0.242 88 I C 2.772 178.958 176.117 0.114 0.000 1.088 88 I CA 1.228 62.581 61.300 0.090 0.000 1.357 88 I CB -0.333 37.693 38.000 0.042 0.000 1.051 88 I HN 0.183 nan 8.210 nan 0.000 0.409 89 R N 1.422 121.953 120.500 0.050 0.000 2.092 89 R HA -0.196 4.144 4.340 -0.000 0.000 0.231 89 R C 2.041 178.346 176.300 0.010 0.000 1.119 89 R CA 1.672 57.795 56.100 0.038 0.000 0.970 89 R CB -0.531 29.780 30.300 0.018 0.000 0.864 89 R HN 0.402 nan 8.270 nan 0.000 0.440 90 E N 0.032 120.227 120.200 -0.009 0.000 2.204 90 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 90 E C 1.182 177.730 176.600 -0.087 0.000 0.990 90 E CA 1.091 57.470 56.400 -0.035 0.000 0.821 90 E CB 0.141 29.824 29.700 -0.028 0.000 0.750 90 E HN 0.335 nan 8.360 nan 0.000 0.477 91 K N -0.862 119.454 120.400 -0.141 0.000 2.323 91 K HA 0.048 4.368 4.320 -0.000 0.000 0.197 91 K C -0.027 176.200 176.600 -0.621 0.000 1.043 91 K CA 0.370 56.432 56.287 -0.375 0.000 0.997 91 K CB 0.452 32.669 32.500 -0.471 0.000 0.807 91 K HN 0.152 nan 8.250 nan 0.000 0.497 92 H N 0.440 119.493 119.070 -0.028 0.000 3.036 92 H HA 0.119 4.675 4.556 -0.000 0.000 0.295 92 H C -2.157 173.148 175.328 -0.038 0.000 1.124 92 H CA -1.688 54.340 56.048 -0.034 0.000 1.507 92 H CB 1.578 31.316 29.762 -0.039 0.000 1.591 92 H HN -0.017 nan 8.280 nan 0.000 0.510 93 P HA -0.106 nan 4.420 nan 0.000 0.221 93 P C 1.219 178.518 177.300 -0.002 0.000 1.150 93 P CA 1.140 64.245 63.100 0.007 0.000 0.800 93 P CB 0.360 32.056 31.700 -0.008 0.000 0.787 94 T N -4.340 110.213 114.554 -0.002 0.000 2.985 94 T HA 0.199 4.549 4.350 -0.000 0.000 0.254 94 T C 0.874 175.529 174.700 -0.076 0.000 1.021 94 T CA -0.388 61.690 62.100 -0.036 0.000 0.957 94 T CB -0.573 68.276 68.868 -0.031 0.000 1.047 94 T HN -0.008 nan 8.240 nan 0.000 0.511 95 I N 3.575 124.107 120.570 -0.064 0.000 2.618 95 I HA 0.286 4.456 4.170 -0.000 0.000 0.284 95 I C -2.649 173.358 176.117 -0.183 0.000 1.146 95 I CA -2.475 58.752 61.300 -0.122 0.000 1.425 95 I CB 1.199 39.130 38.000 -0.115 0.000 1.383 95 I HN -0.020 nan 8.210 nan 0.000 0.562 96 P HA 0.288 nan 4.420 nan 0.000 0.275 96 P C -1.069 176.069 177.300 -0.271 0.000 1.227 96 P CA 0.122 62.925 63.100 -0.495 0.000 0.781 96 P CB 0.598 31.638 31.700 -1.099 0.000 0.906 97 I N 2.450 122.916 120.570 -0.173 0.000 2.410 97 I HA 0.496 4.666 4.170 -0.000 0.000 0.286 97 I C 0.577 176.748 176.117 0.090 0.000 1.009 97 I CA -0.328 60.954 61.300 -0.030 0.000 1.111 97 I CB 1.994 39.972 38.000 -0.036 0.000 1.262 97 I HN 0.345 nan 8.210 nan 0.000 0.443 98 G N 6.807 115.717 108.800 0.184 0.000 2.452 98 G HA2 0.753 4.713 3.960 -0.000 0.000 0.324 98 G HA3 0.753 4.713 3.960 -0.000 0.000 0.324 98 G C -0.928 174.063 174.900 0.151 0.000 1.214 98 G CA -0.554 44.690 45.100 0.239 0.000 0.947 98 G HN 0.386 nan 8.290 nan 0.000 0.478 99 L N 1.092 122.390 121.223 0.124 0.000 2.334 99 L HA 0.519 4.859 4.340 -0.000 0.000 0.275 99 L C -0.732 176.197 176.870 0.098 0.000 1.036 99 L CA -1.068 53.826 54.840 0.091 0.000 0.807 99 L CB 1.975 44.083 42.059 0.083 0.000 1.231 99 L HN 0.297 nan 8.230 nan 0.000 0.438 100 L N 4.063 125.353 121.223 0.111 0.000 2.318 100 L HA 0.541 4.881 4.340 -0.000 0.000 0.277 100 L C -0.598 176.257 176.870 -0.026 0.000 1.008 100 L CA -0.125 54.745 54.840 0.049 0.000 0.846 100 L CB 0.923 43.091 42.059 0.182 0.000 1.220 100 L HN 0.458 nan 8.230 nan 0.000 0.423 101 M N 3.799 123.304 119.600 -0.159 0.000 2.664 101 M HA 0.403 4.883 4.480 -0.000 0.000 0.314 101 M C -1.036 174.990 176.300 -0.457 0.000 1.200 101 M CA -0.450 54.722 55.300 -0.213 0.000 0.916 101 M CB 1.768 34.234 32.600 -0.223 0.000 1.717 101 M HN 0.346 nan 8.290 nan 0.000 0.470 102 Y N -0.393 119.702 120.300 -0.341 0.000 2.334 102 Y HA 0.454 5.004 4.550 0.000 0.000 0.328 102 Y C 1.340 176.949 175.900 -0.485 0.000 1.130 102 Y CA 0.121 57.936 58.100 -0.475 0.000 1.163 102 Y CB 1.560 39.490 38.460 -0.883 0.000 1.207 102 Y HN 0.887 nan 8.280 nan 0.000 0.471 103 A N 2.307 124.970 122.820 -0.262 0.000 1.917 103 A HA -0.315 4.005 4.320 -0.000 0.000 0.219 103 A C 2.002 179.550 177.584 -0.061 0.000 1.182 103 A CA 2.454 54.375 52.037 -0.194 0.000 0.633 103 A CB -0.702 18.194 19.000 -0.173 0.000 0.819 103 A HN 0.915 nan 8.150 nan 0.000 0.448 104 N N -0.139 118.490 118.700 -0.119 0.000 2.149 104 N HA -0.088 4.652 4.740 -0.000 0.000 0.188 104 N C 1.475 177.004 175.510 0.031 0.000 1.019 104 N CA 1.484 54.551 53.050 0.028 0.000 0.857 104 N CB -0.371 38.181 38.487 0.108 0.000 0.997 104 N HN 0.514 nan 8.380 nan 0.000 0.426 105 L N -0.780 120.352 121.223 -0.153 0.000 2.275 105 L HA -0.056 4.284 4.340 -0.000 0.000 0.215 105 L C 1.820 178.570 176.870 -0.201 0.000 1.119 105 L CA 0.412 55.208 54.840 -0.073 0.000 0.790 105 L CB -0.126 41.893 42.059 -0.066 0.000 0.919 105 L HN 0.094 nan 8.230 nan 0.000 0.443 106 V N -1.085 118.604 119.914 -0.375 0.000 2.446 106 V HA -0.209 3.911 4.120 -0.000 0.000 0.244 106 V C 2.052 178.109 176.094 -0.063 0.000 1.039 106 V CA 1.318 63.220 62.300 -0.663 0.000 1.045 106 V CB -0.360 31.174 31.823 -0.481 0.000 0.681 106 V HN 0.309 nan 8.190 nan 0.000 0.459 107 F N 1.756 121.695 119.950 -0.018 0.000 2.293 107 F HA -0.065 4.462 4.527 -0.000 0.000 0.297 107 F C 2.194 178.011 175.800 0.029 0.000 1.089 107 F CA 1.435 59.456 58.000 0.034 0.000 1.377 107 F CB -0.366 38.692 39.000 0.097 0.000 1.051 107 F HN 0.211 nan 8.300 nan 0.000 0.511 108 N N 1.047 119.826 118.700 0.133 0.000 2.157 108 N HA -0.343 4.397 4.740 -0.000 0.000 0.198 108 N C 0.463 175.926 175.510 -0.079 0.000 0.987 108 N CA 2.497 55.588 53.050 0.069 0.000 0.899 108 N CB -0.670 37.886 38.487 0.116 0.000 1.077 108 N HN 0.493 nan 8.380 nan 0.000 0.586 109 N N -0.679 117.981 118.700 -0.067 0.000 2.467 109 N HA 0.332 5.072 4.740 -0.000 0.000 0.278 109 N C -0.991 174.441 175.510 -0.131 0.000 1.306 109 N CA 0.246 53.242 53.050 -0.091 0.000 0.905 109 N CB 0.775 39.245 38.487 -0.029 0.000 1.236 109 N HN 0.438 nan 8.380 nan 0.000 0.509 110 G N 0.952 109.609 108.800 -0.240 0.000 3.444 110 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.685 110 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.685 110 G C 0.472 175.321 174.900 -0.085 0.000 1.145 110 G CA -0.865 44.112 45.100 -0.206 0.000 0.973 110 G HN 0.161 nan 8.290 nan 0.000 0.525 111 I N 1.070 121.583 120.570 -0.094 0.000 2.163 111 I HA -0.168 4.002 4.170 -0.000 0.000 0.243 111 I C 2.470 178.715 176.117 0.214 0.000 1.085 111 I CA 2.024 63.362 61.300 0.064 0.000 1.347 111 I CB -0.161 37.783 38.000 -0.093 0.000 1.044 111 I HN 0.712 nan 8.210 nan 0.000 0.408 112 D N 0.782 121.245 120.400 0.106 0.000 2.104 112 D HA -0.181 4.459 4.640 -0.000 0.000 0.194 112 D C 2.193 178.489 176.300 -0.007 0.000 0.994 112 D CA 1.537 55.618 54.000 0.135 0.000 0.830 112 D CB 0.040 40.913 40.800 0.121 0.000 0.959 112 D HN 0.314 nan 8.370 nan 0.000 0.452 113 A N -0.455 122.348 122.820 -0.029 0.000 1.940 113 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 113 A C 2.125 179.618 177.584 -0.152 0.000 1.176 113 A CA 1.247 53.220 52.037 -0.106 0.000 0.631 113 A CB -1.124 17.827 19.000 -0.081 0.000 0.814 113 A HN 0.450 nan 8.150 nan 0.000 0.446 114 F N -0.788 119.055 119.950 -0.179 0.000 2.102 114 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 114 F C 2.110 177.731 175.800 -0.298 0.000 1.105 114 F CA 1.850 59.701 58.000 -0.249 0.000 1.239 114 F CB -0.379 38.492 39.000 -0.214 0.000 0.991 114 F HN 0.293 nan 8.300 nan 0.000 0.474 115 Y N 0.158 120.452 120.300 -0.011 0.000 2.293 115 Y HA -0.097 4.453 4.550 -0.000 0.000 0.291 115 Y C 2.547 178.197 175.900 -0.417 0.000 1.137 115 Y CA 1.096 59.131 58.100 -0.110 0.000 1.202 115 Y CB -1.139 37.377 38.460 0.093 0.000 0.990 115 Y HN 0.175 nan 8.280 nan 0.000 0.537 116 A N 0.173 122.623 122.820 -0.617 0.000 1.902 116 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 116 A C 2.192 179.581 177.584 -0.326 0.000 1.181 116 A CA 1.948 53.632 52.037 -0.589 0.000 0.623 116 A CB -0.567 18.148 19.000 -0.475 0.000 0.818 116 A HN 0.334 nan 8.150 nan 0.000 0.443 117 R N -0.267 119.968 120.500 -0.442 0.000 2.096 117 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 117 R C 1.966 178.020 176.300 -0.410 0.000 1.127 117 R CA 2.049 57.823 56.100 -0.543 0.000 0.968 117 R CB -1.459 28.262 30.300 -0.965 0.000 0.861 117 R HN 0.538 nan 8.270 nan 0.000 0.440 118 C N 0.270 119.349 119.300 -0.367 0.000 2.432 118 C HA -0.064 4.396 4.460 -0.000 0.000 0.277 118 C C 2.496 177.489 174.990 0.005 0.000 1.249 118 C CA 1.182 60.156 59.018 -0.074 0.000 1.725 118 C CB -0.821 26.870 27.740 -0.082 0.000 2.028 118 C HN 0.667 nan 8.230 nan 0.000 0.477 119 E N 0.422 120.623 120.200 0.002 0.000 2.077 119 E HA -0.292 4.058 4.350 -0.000 0.000 0.193 119 E C 2.228 178.841 176.600 0.021 0.000 0.989 119 E CA 1.344 57.776 56.400 0.054 0.000 0.800 119 E CB -0.292 29.476 29.700 0.113 0.000 0.746 119 E HN 0.713 nan 8.360 nan 0.000 0.452 120 Q N 0.379 120.163 119.800 -0.026 0.000 2.061 120 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 120 Q C 2.219 178.217 176.000 -0.004 0.000 0.984 120 Q CA 2.308 58.095 55.803 -0.028 0.000 0.846 120 Q CB -0.029 28.664 28.738 -0.076 0.000 0.902 120 Q HN 0.380 nan 8.270 nan 0.000 0.421 121 V N -3.526 116.398 119.914 0.016 0.000 3.217 121 V HA 0.296 4.416 4.120 -0.000 0.000 0.264 121 V C 1.167 177.285 176.094 0.041 0.000 1.135 121 V CA 0.980 63.311 62.300 0.052 0.000 1.142 121 V CB -0.201 31.705 31.823 0.138 0.000 0.754 121 V HN 0.507 nan 8.190 nan 0.000 0.484 122 G N -0.331 108.492 108.800 0.037 0.000 2.131 122 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.201 122 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.201 122 G C -0.038 174.879 174.900 0.029 0.000 1.000 122 G CA -0.060 45.057 45.100 0.029 0.000 0.680 122 G HN 0.658 nan 8.290 nan 0.000 0.514 123 V N 0.691 120.634 119.914 0.048 0.000 2.811 123 V HA 0.282 4.402 4.120 -0.000 0.000 0.302 123 V C 1.147 177.289 176.094 0.080 0.000 1.063 123 V CA 0.665 62.997 62.300 0.054 0.000 1.088 123 V CB 1.408 33.273 31.823 0.069 0.000 0.982 123 V HN 0.339 nan 8.190 nan 0.000 0.485 124 D N 0.990 121.444 120.400 0.089 0.000 2.379 124 D HA 0.108 4.748 4.640 -0.000 0.000 0.218 124 D C 0.631 177.105 176.300 0.290 0.000 1.006 124 D CA 0.754 54.840 54.000 0.142 0.000 0.893 124 D CB 0.927 41.713 40.800 -0.023 0.000 1.019 124 D HN 0.662 nan 8.370 nan 0.000 0.503 125 S N -0.385 115.495 115.700 0.299 0.000 2.607 125 S HA 0.637 5.107 4.470 -0.000 0.000 0.273 125 S C -1.005 173.706 174.600 0.184 0.000 1.148 125 S CA -0.736 57.610 58.200 0.243 0.000 0.833 125 S CB 2.700 66.012 63.200 0.188 0.000 1.130 125 S HN -0.158 nan 8.310 nan 0.000 0.470 126 V N 1.626 121.626 119.914 0.144 0.000 2.668 126 V HA 0.523 4.643 4.120 -0.000 0.000 0.304 126 V C -1.071 175.005 176.094 -0.030 0.000 1.071 126 V CA -0.606 61.771 62.300 0.128 0.000 0.894 126 V CB 1.646 33.644 31.823 0.290 0.000 1.008 126 V HN 0.935 nan 8.190 nan 0.000 0.425 127 L N 5.649 126.817 121.223 -0.093 0.000 2.298 127 L HA 0.659 4.999 4.340 -0.000 0.000 0.284 127 L C -0.886 175.830 176.870 -0.257 0.000 1.013 127 L CA -0.566 54.139 54.840 -0.226 0.000 0.824 127 L CB 1.635 43.589 42.059 -0.174 0.000 1.221 127 L HN 0.502 nan 8.230 nan 0.000 0.418 128 V N 5.919 125.631 119.914 -0.338 0.000 2.334 128 V HA 0.220 4.340 4.120 -0.000 0.000 0.267 128 V C 1.242 177.085 176.094 -0.418 0.000 1.040 128 V CA 0.150 62.211 62.300 -0.398 0.000 0.866 128 V CB 0.813 32.340 31.823 -0.493 0.000 1.019 128 V HN 1.005 nan 8.190 nan 0.000 0.468 129 A N 4.227 126.743 122.820 -0.507 0.000 1.948 129 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 129 A C 1.449 178.836 177.584 -0.327 0.000 1.177 129 A CA 2.044 53.786 52.037 -0.492 0.000 0.636 129 A CB -0.218 18.312 19.000 -0.783 0.000 0.815 129 A HN 0.913 nan 8.150 nan 0.000 0.449 130 D N -1.272 118.948 120.400 -0.301 0.000 2.643 130 D HA 0.283 4.922 4.640 -0.000 0.000 0.244 130 D C -0.518 175.680 176.300 -0.169 0.000 1.257 130 D CA -0.231 53.681 54.000 -0.146 0.000 0.831 130 D CB -0.174 40.624 40.800 -0.003 0.000 1.043 130 D HN 0.044 nan 8.370 nan 0.000 0.488 131 V N 2.836 122.611 119.914 -0.230 0.000 2.325 131 V HA 0.316 4.436 4.120 -0.000 0.000 0.280 131 V C -2.036 174.032 176.094 -0.042 0.000 1.016 131 V CA -1.319 60.845 62.300 -0.227 0.000 0.818 131 V CB 1.718 33.210 31.823 -0.550 0.000 1.019 131 V HN 0.123 nan 8.190 nan 0.000 0.434 132 P HA 0.147 nan 4.420 nan 0.000 0.274 132 P C 1.295 178.666 177.300 0.119 0.000 1.256 132 P CA -0.100 63.040 63.100 0.067 0.000 0.795 132 P CB 1.410 33.127 31.700 0.028 0.000 1.038 133 V N -1.324 118.634 119.914 0.073 0.000 2.469 133 V HA -0.247 3.873 4.120 -0.000 0.000 0.251 133 V C 2.017 178.162 176.094 0.085 0.000 1.064 133 V CA 1.942 64.237 62.300 -0.009 0.000 1.066 133 V CB -1.836 29.900 31.823 -0.145 0.000 0.667 133 V HN 0.359 nan 8.190 nan 0.000 0.461 134 E N 0.664 120.901 120.200 0.062 0.000 2.209 134 E HA -0.132 4.218 4.350 -0.000 0.000 0.196 134 E C 2.031 178.670 176.600 0.065 0.000 0.993 134 E CA 1.469 57.905 56.400 0.060 0.000 0.819 134 E CB -0.188 29.532 29.700 0.034 0.000 0.745 134 E HN 0.686 nan 8.360 nan 0.000 0.477 135 E N -0.664 119.583 120.200 0.078 0.000 2.501 135 E HA 0.081 4.431 4.350 -0.000 0.000 0.201 135 E C 1.143 177.860 176.600 0.195 0.000 1.016 135 E CA 0.267 56.730 56.400 0.106 0.000 0.920 135 E CB 0.717 30.464 29.700 0.079 0.000 1.023 135 E HN 0.221 nan 8.360 nan 0.000 0.474 136 S N -0.087 115.719 115.700 0.178 0.000 2.562 136 S HA 0.109 4.579 4.470 -0.000 0.000 0.221 136 S C 2.078 176.817 174.600 0.232 0.000 0.975 136 S CA 0.519 58.895 58.200 0.293 0.000 0.918 136 S CB 0.175 63.593 63.200 0.363 0.000 0.772 136 S HN 0.174 nan 8.310 nan 0.000 0.531 137 A N 3.925 126.779 122.820 0.058 0.000 1.869 137 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 137 A C 0.477 178.053 177.584 -0.013 0.000 1.203 137 A CA 1.936 53.946 52.037 -0.044 0.000 0.638 137 A CB -1.941 17.023 19.000 -0.060 0.000 0.831 137 A HN 0.624 nan 8.150 nan 0.000 0.450 138 P HA -0.143 nan 4.420 nan 0.000 0.218 138 P C 1.190 178.364 177.300 -0.210 0.000 1.149 138 P CA 1.173 64.188 63.100 -0.141 0.000 0.817 138 P CB -0.268 31.300 31.700 -0.221 0.000 0.785 139 F N 0.611 120.576 119.950 0.024 0.000 2.128 139 F HA -0.024 4.503 4.527 -0.000 0.000 0.295 139 F C 2.873 178.561 175.800 -0.186 0.000 1.100 139 F CA 1.261 59.266 58.000 0.007 0.000 1.260 139 F CB -0.997 38.070 39.000 0.112 0.000 1.009 139 F HN -0.258 nan 8.300 nan 0.000 0.476 140 R N 0.176 120.744 120.500 0.114 0.000 2.091 140 R HA -0.199 4.141 4.340 -0.000 0.000 0.238 140 R C 2.155 178.398 176.300 -0.096 0.000 1.136 140 R CA 1.774 57.885 56.100 0.019 0.000 0.959 140 R CB -0.556 29.751 30.300 0.011 0.000 0.856 140 R HN 0.374 nan 8.270 nan 0.000 0.437 141 Q N -0.196 119.542 119.800 -0.104 0.000 2.050 141 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 141 Q C 2.220 178.139 176.000 -0.135 0.000 0.980 141 Q CA 1.721 57.460 55.803 -0.108 0.000 0.840 141 Q CB -0.156 28.528 28.738 -0.089 0.000 0.898 141 Q HN 0.390 nan 8.270 nan 0.000 0.424 142 A N 0.947 123.657 122.820 -0.183 0.000 1.902 142 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 142 A C 2.273 179.721 177.584 -0.227 0.000 1.181 142 A CA 1.571 53.528 52.037 -0.133 0.000 0.623 142 A CB -0.935 18.010 19.000 -0.093 0.000 0.818 142 A HN 0.402 nan 8.150 nan 0.000 0.443 143 A N 0.060 122.491 122.820 -0.649 0.000 1.851 143 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 143 A C 2.175 179.712 177.584 -0.079 0.000 1.195 143 A CA 1.647 53.400 52.037 -0.474 0.000 0.622 143 A CB -0.802 17.966 19.000 -0.387 0.000 0.831 143 A HN 0.483 nan 8.150 nan 0.000 0.444 144 L N -1.134 120.038 121.223 -0.085 0.000 2.042 144 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 144 L C 2.807 179.641 176.870 -0.061 0.000 1.076 144 L CA 1.597 56.416 54.840 -0.035 0.000 0.749 144 L CB -0.535 41.504 42.059 -0.033 0.000 0.893 144 L HN 0.360 nan 8.230 nan 0.000 0.432 145 R N -0.802 119.621 120.500 -0.128 0.000 2.193 145 R HA -0.126 4.214 4.340 -0.000 0.000 0.229 145 R C 0.985 177.042 176.300 -0.405 0.000 1.110 145 R CA 1.010 56.951 56.100 -0.266 0.000 0.988 145 R CB -0.211 29.872 30.300 -0.362 0.000 0.871 145 R HN 0.507 nan 8.270 nan 0.000 0.458 146 H N -0.272 118.809 119.070 0.018 0.000 2.486 146 H HA 0.234 4.790 4.556 -0.000 0.000 0.284 146 H C -0.292 175.077 175.328 0.068 0.000 1.103 146 H CA -0.402 55.679 56.048 0.055 0.000 1.089 146 H CB 0.317 30.142 29.762 0.105 0.000 1.603 146 H HN 0.100 nan 8.280 nan 0.000 0.557 147 N N 0.977 119.736 118.700 0.099 0.000 2.735 147 N HA -0.158 4.582 4.740 -0.000 0.000 0.248 147 N C -0.907 174.689 175.510 0.144 0.000 1.083 147 N CA 0.589 53.700 53.050 0.101 0.000 0.703 147 N CB -0.951 37.587 38.487 0.085 0.000 1.005 147 N HN 0.336 nan 8.380 nan 0.000 0.550 148 I N 0.316 120.989 120.570 0.172 0.000 2.441 148 I HA 0.426 4.595 4.170 -0.000 0.000 0.295 148 I C 0.845 177.061 176.117 0.165 0.000 0.994 148 I CA -1.198 60.233 61.300 0.217 0.000 1.144 148 I CB 1.521 39.741 38.000 0.367 0.000 1.314 148 I HN 0.075 nan 8.210 nan 0.000 0.445 149 A N 9.235 132.157 122.820 0.171 0.000 2.354 149 A HA 0.588 4.908 4.320 -0.000 0.000 0.281 149 A C -2.340 175.269 177.584 0.042 0.000 1.174 149 A CA -1.135 50.963 52.037 0.102 0.000 0.828 149 A CB -0.257 18.799 19.000 0.092 0.000 1.099 149 A HN 0.411 nan 8.150 nan 0.000 0.516 150 P HA 0.387 nan 4.420 nan 0.000 0.293 150 P C -0.721 176.421 177.300 -0.263 0.000 1.300 150 P CA 0.070 63.107 63.100 -0.105 0.000 0.792 150 P CB 0.983 32.673 31.700 -0.016 0.000 0.925 151 I N 4.190 124.491 120.570 -0.448 0.000 2.392 151 I HA 0.382 4.552 4.170 -0.000 0.000 0.295 151 I C -0.003 175.719 176.117 -0.659 0.000 0.985 151 I CA -0.676 60.356 61.300 -0.446 0.000 1.221 151 I CB 0.808 38.539 38.000 -0.448 0.000 1.366 151 I HN 0.188 nan 8.210 nan 0.000 0.467 152 F N 5.388 125.325 119.950 -0.022 0.000 2.546 152 F HA 0.519 5.046 4.527 -0.000 0.000 0.320 152 F C 0.174 175.995 175.800 0.034 0.000 1.076 152 F CA -0.648 57.352 58.000 -0.001 0.000 0.928 152 F CB 1.593 40.613 39.000 0.033 0.000 1.189 152 F HN 0.166 nan 8.300 nan 0.000 0.465 153 I N 2.258 122.923 120.570 0.159 0.000 2.395 153 I HA 0.155 4.325 4.170 -0.000 0.000 0.289 153 I C -0.455 175.747 176.117 0.143 0.000 1.023 153 I CA -0.309 61.053 61.300 0.103 0.000 1.350 153 I CB 0.940 38.888 38.000 -0.086 0.000 1.409 153 I HN 0.547 nan 8.210 nan 0.000 0.507 154 C N 10.138 129.535 119.300 0.161 0.000 2.225 154 C HA 0.498 4.958 4.460 -0.000 0.000 0.323 154 C C -1.860 173.191 174.990 0.102 0.000 1.164 154 C CA -2.097 56.991 59.018 0.117 0.000 1.565 154 C CB -0.168 27.643 27.740 0.117 0.000 2.124 154 C HN 0.528 nan 8.230 nan 0.000 0.461 155 P HA 0.224 nan 4.420 nan 0.000 0.272 155 P C -2.181 175.154 177.300 0.060 0.000 1.240 155 P CA -0.714 62.420 63.100 0.058 0.000 0.791 155 P CB 0.356 32.078 31.700 0.037 0.000 0.978 156 P HA -0.226 nan 4.420 nan 0.000 0.216 156 P C 1.070 178.398 177.300 0.046 0.000 1.167 156 P CA 2.057 65.186 63.100 0.050 0.000 0.914 156 P CB -0.458 31.266 31.700 0.039 0.000 0.793 157 N N -0.800 117.922 118.700 0.036 0.000 2.461 157 N HA 0.096 4.835 4.740 -0.000 0.000 0.188 157 N C 0.178 175.710 175.510 0.038 0.000 1.134 157 N CA 0.239 53.307 53.050 0.030 0.000 0.878 157 N CB -1.096 37.402 38.487 0.019 0.000 0.972 157 N HN 0.012 nan 8.380 nan 0.000 0.456 158 A N 1.617 124.465 122.820 0.046 0.000 2.568 158 A HA -0.067 4.253 4.320 -0.000 0.000 0.273 158 A C 0.382 178.000 177.584 0.058 0.000 0.978 158 A CA 0.388 52.452 52.037 0.046 0.000 0.946 158 A CB -0.661 18.373 19.000 0.056 0.000 0.842 158 A HN 0.624 nan 8.150 nan 0.000 0.484 159 D N 1.875 122.298 120.400 0.038 0.000 2.384 159 D HA 0.035 4.675 4.640 -0.000 0.000 0.244 159 D C 0.741 177.075 176.300 0.057 0.000 1.251 159 D CA 0.053 54.080 54.000 0.045 0.000 0.961 159 D CB 0.208 41.020 40.800 0.020 0.000 1.116 159 D HN 0.509 nan 8.370 nan 0.000 0.484 160 D N -0.861 119.581 120.400 0.071 0.000 2.116 160 D HA -0.207 4.433 4.640 -0.000 0.000 0.193 160 D C 1.195 177.487 176.300 -0.013 0.000 0.998 160 D CA 1.560 55.609 54.000 0.082 0.000 0.836 160 D CB 0.069 40.923 40.800 0.091 0.000 0.951 160 D HN 0.316 nan 8.370 nan 0.000 0.449 161 D N -0.275 120.096 120.400 -0.048 0.000 2.123 161 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 161 D C 2.102 178.321 176.300 -0.135 0.000 0.992 161 D CA 0.510 54.445 54.000 -0.108 0.000 0.833 161 D CB -0.342 40.408 40.800 -0.083 0.000 0.954 161 D HN 0.253 nan 8.370 nan 0.000 0.455 162 L N 0.871 122.043 121.223 -0.085 0.000 2.027 162 L HA -0.094 4.245 4.340 -0.000 0.000 0.206 162 L C 2.275 179.087 176.870 -0.098 0.000 1.074 162 L CA 1.279 56.061 54.840 -0.096 0.000 0.745 162 L CB -0.700 41.334 42.059 -0.042 0.000 0.898 162 L HN -0.014 nan 8.230 nan 0.000 0.433 163 L N -0.740 120.470 121.223 -0.022 0.000 2.013 163 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 163 L C 2.789 179.645 176.870 -0.023 0.000 1.073 163 L CA 1.630 56.500 54.840 0.051 0.000 0.753 163 L CB -0.510 41.666 42.059 0.196 0.000 0.890 163 L HN 0.253 nan 8.230 nan 0.000 0.432 164 R N -0.695 119.679 120.500 -0.211 0.000 2.081 164 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 164 R C 2.347 178.420 176.300 -0.377 0.000 1.131 164 R CA 1.329 57.170 56.100 -0.431 0.000 0.960 164 R CB -0.268 29.695 30.300 -0.561 0.000 0.856 164 R HN 0.479 nan 8.270 nan 0.000 0.436 165 Q N 0.013 119.555 119.800 -0.430 0.000 2.046 165 Q HA -0.116 4.224 4.340 -0.000 0.000 0.200 165 Q C 2.238 177.792 176.000 -0.744 0.000 0.975 165 Q CA 1.438 56.780 55.803 -0.768 0.000 0.836 165 Q CB 0.012 28.320 28.738 -0.717 0.000 0.896 165 Q HN 0.152 nan 8.270 nan 0.000 0.428 166 V N 0.937 120.610 119.914 -0.401 0.000 2.332 166 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 166 V C 2.220 178.263 176.094 -0.085 0.000 1.055 166 V CA 1.897 64.069 62.300 -0.213 0.000 1.038 166 V CB -0.900 30.894 31.823 -0.049 0.000 0.651 166 V HN 0.417 nan 8.190 nan 0.000 0.450 167 A N -1.018 121.760 122.820 -0.071 0.000 1.930 167 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 167 A C 2.547 180.131 177.584 0.000 0.000 1.175 167 A CA 2.198 54.248 52.037 0.021 0.000 0.627 167 A CB -0.650 18.414 19.000 0.107 0.000 0.815 167 A HN 0.497 nan 8.150 nan 0.000 0.443 168 S N -1.953 113.681 115.700 -0.110 0.000 2.395 168 S HA -0.061 4.409 4.470 -0.000 0.000 0.225 168 S C 1.876 176.560 174.600 0.139 0.000 1.027 168 S CA 1.131 59.305 58.200 -0.043 0.000 0.965 168 S CB -0.395 62.716 63.200 -0.147 0.000 0.812 168 S HN 0.571 nan 8.310 nan 0.000 0.482 169 Y N 1.595 121.850 120.300 -0.074 0.000 2.397 169 Y HA 0.368 4.919 4.550 0.000 0.000 0.292 169 Y C 1.789 177.792 175.900 0.171 0.000 1.115 169 Y CA -0.496 57.575 58.100 -0.048 0.000 1.208 169 Y CB -1.342 36.897 38.460 -0.369 0.000 1.046 169 Y HN 0.265 nan 8.280 nan 0.000 0.552 170 G N 1.113 110.140 108.800 0.378 0.000 2.539 170 G HA2 0.500 4.460 3.960 -0.000 0.000 0.258 170 G HA3 0.500 4.460 3.960 -0.000 0.000 0.258 170 G C -0.033 174.979 174.900 0.186 0.000 1.202 170 G CA -0.430 44.907 45.100 0.395 0.000 0.851 170 G HN -0.056 nan 8.290 nan 0.000 0.556 171 R N -0.710 119.846 120.500 0.092 0.000 2.764 171 R HA 0.629 4.969 4.340 -0.000 0.000 0.270 171 R C 0.740 176.999 176.300 -0.069 0.000 1.014 171 R CA 0.043 56.171 56.100 0.047 0.000 0.904 171 R CB 1.166 31.512 30.300 0.077 0.000 1.236 171 R HN 1.311 nan 8.270 nan 0.000 0.466 172 G N 0.691 109.475 108.800 -0.026 0.000 5.356 172 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.309 172 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.309 172 G C -0.684 174.155 174.900 -0.102 0.000 1.451 172 G CA 0.924 45.902 45.100 -0.203 0.000 0.978 172 G HN 0.748 nan 8.290 nan 0.000 0.771 173 Y N -1.530 118.632 120.300 -0.230 0.000 2.638 173 Y HA 0.752 5.302 4.550 -0.000 0.000 0.335 173 Y C -0.395 175.473 175.900 -0.053 0.000 1.155 173 Y CA -0.654 57.364 58.100 -0.137 0.000 1.046 173 Y CB 0.705 39.127 38.460 -0.063 0.000 1.303 173 Y HN 0.335 nan 8.280 nan 0.000 0.460 174 T N 2.278 116.964 114.554 0.221 0.000 2.767 174 T HA 0.196 4.546 4.350 -0.000 0.000 0.284 174 T C -1.525 173.377 174.700 0.337 0.000 0.973 174 T CA -0.278 61.943 62.100 0.202 0.000 0.996 174 T CB 0.187 69.131 68.868 0.126 0.000 0.927 174 T HN 0.566 nan 8.240 nan 0.000 0.456 175 Y N 4.533 124.959 120.300 0.210 0.000 2.556 175 Y HA 0.417 4.967 4.550 -0.000 0.000 0.352 175 Y C -0.456 175.517 175.900 0.121 0.000 1.006 175 Y CA -1.475 56.754 58.100 0.215 0.000 1.277 175 Y CB -0.020 38.540 38.460 0.166 0.000 1.136 175 Y HN 0.425 nan 8.280 nan 0.000 0.523 176 L N 7.250 128.599 121.223 0.210 0.000 2.281 176 L HA 0.374 4.713 4.340 -0.000 0.000 0.285 176 L C -1.035 175.959 176.870 0.206 0.000 1.074 176 L CA -0.112 54.830 54.840 0.169 0.000 0.817 176 L CB 0.414 42.513 42.059 0.066 0.000 1.168 176 L HN 0.701 nan 8.230 nan 0.000 0.434 195 H N 1.127 120.182 119.070 -0.025 0.000 2.357 195 H HA -0.093 4.462 4.556 -0.000 0.000 0.296 195 H C 2.263 177.568 175.328 -0.037 0.000 1.108 195 H CA 2.319 58.348 56.048 -0.032 0.000 1.273 195 H CB -0.275 29.476 29.762 -0.020 0.000 1.367 195 H HN 0.407 nan 8.280 nan 0.000 0.498 196 L N 0.911 122.172 121.223 0.063 0.000 2.017 196 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 196 L C 2.841 179.667 176.870 -0.074 0.000 1.073 196 L CA 1.342 56.189 54.840 0.011 0.000 0.745 196 L CB -0.684 41.421 42.059 0.076 0.000 0.894 196 L HN 0.290 nan 8.230 nan 0.000 0.432 197 I N -0.769 119.768 120.570 -0.055 0.000 2.286 197 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 197 I C 2.286 178.327 176.117 -0.126 0.000 1.115 197 I CA 0.854 62.111 61.300 -0.072 0.000 1.392 197 I CB -0.413 37.558 38.000 -0.049 0.000 1.065 197 I HN 0.302 nan 8.210 nan 0.000 0.418 198 E N 1.024 121.128 120.200 -0.160 0.000 2.047 198 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 198 E C 2.069 178.485 176.600 -0.307 0.000 0.987 198 E CA 0.970 57.248 56.400 -0.204 0.000 0.799 198 E CB -0.398 29.188 29.700 -0.190 0.000 0.752 198 E HN 0.379 nan 8.360 nan 0.000 0.449 199 K N 0.945 121.099 120.400 -0.409 0.000 2.057 199 K HA -0.029 4.291 4.320 -0.000 0.000 0.207 199 K C 2.457 178.764 176.600 -0.490 0.000 1.049 199 K CA 0.555 56.497 56.287 -0.576 0.000 0.931 199 K CB -0.596 31.595 32.500 -0.515 0.000 0.714 199 K HN 0.169 nan 8.250 nan 0.000 0.440 200 L N 1.065 122.157 121.223 -0.218 0.000 2.012 200 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 200 L C 2.429 179.240 176.870 -0.100 0.000 1.073 200 L CA 1.520 56.313 54.840 -0.078 0.000 0.748 200 L CB -0.332 41.706 42.059 -0.035 0.000 0.891 200 L HN 0.177 nan 8.230 nan 0.000 0.431 201 K N -0.312 119.993 120.400 -0.158 0.000 2.057 201 K HA -0.236 4.084 4.320 -0.000 0.000 0.207 201 K C 2.021 178.488 176.600 -0.221 0.000 1.049 201 K CA 1.410 57.591 56.287 -0.176 0.000 0.931 201 K CB -0.181 32.214 32.500 -0.174 0.000 0.714 201 K HN 0.317 nan 8.250 nan 0.000 0.440 202 E N 0.281 120.315 120.200 -0.277 0.000 2.118 202 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 202 E C 0.751 177.334 176.600 -0.029 0.000 0.992 202 E CA 1.146 57.382 56.400 -0.275 0.000 0.804 202 E CB 0.105 29.510 29.700 -0.492 0.000 0.741 202 E HN 0.336 nan 8.360 nan 0.000 0.458 203 Y N -0.447 119.910 120.300 0.096 0.000 2.493 203 Y HA 0.152 4.702 4.550 0.000 0.000 0.275 203 Y C -0.265 175.790 175.900 0.258 0.000 1.183 203 Y CA 0.189 58.380 58.100 0.152 0.000 1.258 203 Y CB -0.425 38.047 38.460 0.020 0.000 1.108 203 Y HN 0.122 nan 8.280 nan 0.000 0.521 204 H N -1.607 117.502 119.070 0.065 0.000 2.770 204 H HA -0.098 4.458 4.556 -0.000 0.000 0.309 204 H C 0.737 176.085 175.328 0.033 0.000 1.206 204 H CA -0.286 55.781 56.048 0.032 0.000 1.147 204 H CB -1.573 28.212 29.762 0.038 0.000 1.422 204 H HN 0.391 nan 8.280 nan 0.000 0.420 205 A N 0.100 122.992 122.820 0.120 0.000 2.346 205 A HA 0.693 5.013 4.320 -0.000 0.000 0.252 205 A C 1.092 178.695 177.584 0.032 0.000 1.089 205 A CA -0.008 52.077 52.037 0.080 0.000 0.797 205 A CB 0.331 19.370 19.000 0.065 0.000 1.047 205 A HN 0.901 nan 8.150 nan 0.000 0.494 206 A N 1.473 124.313 122.820 0.033 0.000 2.466 206 A HA 0.502 4.821 4.320 -0.000 0.000 0.238 206 A C -2.233 175.301 177.584 -0.082 0.000 1.074 206 A CA -0.950 51.082 52.037 -0.010 0.000 0.774 206 A CB -0.875 18.132 19.000 0.012 0.000 1.015 206 A HN 0.620 nan 8.150 nan 0.000 0.498 207 P HA 0.137 nan 4.420 nan 0.000 0.261 207 P C -0.398 176.768 177.300 -0.224 0.000 1.173 207 P CA 0.861 63.729 63.100 -0.387 0.000 0.760 207 P CB 0.379 31.463 31.700 -1.026 0.000 0.783 208 A N 4.595 127.327 122.820 -0.146 0.000 2.328 208 A HA 0.477 4.797 4.320 -0.000 0.000 0.284 208 A C -0.360 177.176 177.584 -0.080 0.000 1.160 208 A CA -0.407 51.598 52.037 -0.054 0.000 0.818 208 A CB -0.095 18.886 19.000 -0.031 0.000 1.087 208 A HN 0.511 nan 8.150 nan 0.000 0.504 209 L N 2.055 123.233 121.223 -0.076 0.000 2.313 209 L HA 0.367 4.707 4.340 -0.000 0.000 0.283 209 L C -0.030 176.732 176.870 -0.181 0.000 1.013 209 L CA -0.862 53.870 54.840 -0.181 0.000 0.816 209 L CB 1.826 43.628 42.059 -0.429 0.000 1.236 209 L HN 0.834 nan 8.230 nan 0.000 0.419 210 Q N 2.034 121.757 119.800 -0.128 0.000 2.288 210 Q HA 0.516 4.856 4.340 -0.000 0.000 0.258 210 Q C -0.172 175.745 176.000 -0.139 0.000 0.957 210 Q CA 0.033 55.783 55.803 -0.088 0.000 0.919 210 Q CB 1.608 30.330 28.738 -0.027 0.000 1.185 210 Q HN 0.710 nan 8.270 nan 0.000 0.408 211 G N 1.584 110.308 108.800 -0.126 0.000 3.016 211 G HA2 0.725 4.685 3.960 -0.000 0.000 0.270 211 G HA3 0.725 4.685 3.960 -0.000 0.000 0.270 211 G C -0.886 174.061 174.900 0.079 0.000 1.352 211 G CA -0.231 44.814 45.100 -0.092 0.000 1.060 211 G HN 1.473 nan 8.290 nan 0.000 0.538 212 F N -1.648 118.382 119.950 0.132 0.000 2.090 212 F HA 0.358 4.885 4.527 -0.000 0.000 0.451 212 F C 1.957 177.807 175.800 0.083 0.000 1.213 212 F CA 0.883 58.949 58.000 0.111 0.000 1.457 212 F CB -1.155 37.913 39.000 0.114 0.000 2.319 212 F HN 2.719 nan 8.300 nan 0.000 0.728 213 G N 1.236 110.084 108.800 0.080 0.000 2.212 213 G HA2 -0.033 3.926 3.960 -0.000 0.000 0.266 213 G HA3 -0.033 3.926 3.960 -0.000 0.000 0.266 213 G C 0.199 175.155 174.900 0.094 0.000 0.978 213 G CA 0.256 45.401 45.100 0.075 0.000 0.632 213 G HN 2.436 nan 8.290 nan 0.000 0.537 214 I N 2.732 123.369 120.570 0.111 0.000 2.573 214 I HA 0.278 4.448 4.170 -0.000 0.000 0.295 214 I C 1.416 177.663 176.117 0.217 0.000 1.141 214 I CA 1.384 62.770 61.300 0.143 0.000 1.364 214 I CB -0.122 37.969 38.000 0.152 0.000 1.447 214 I HN 0.471 nan 8.210 nan 0.000 0.571 215 S N 2.484 118.308 115.700 0.206 0.000 2.817 215 S HA 0.204 4.674 4.470 -0.000 0.000 0.262 215 S C 0.312 175.114 174.600 0.337 0.000 1.051 215 S CA -0.271 58.108 58.200 0.300 0.000 1.185 215 S CB 0.292 63.592 63.200 0.166 0.000 1.152 215 S HN 0.547 nan 8.310 nan 0.000 0.653 216 S N 0.236 116.043 115.700 0.178 0.000 2.569 216 S HA 0.700 5.170 4.470 -0.000 0.000 0.280 216 S C -2.785 171.792 174.600 -0.038 0.000 1.111 216 S CA -1.260 56.997 58.200 0.095 0.000 0.887 216 S CB 1.627 64.869 63.200 0.070 0.000 1.095 216 S HN -0.117 nan 8.310 nan 0.000 0.476 217 P HA -0.176 nan 4.420 nan 0.000 0.216 217 P C 1.398 178.641 177.300 -0.096 0.000 1.150 217 P CA 1.695 64.692 63.100 -0.171 0.000 0.843 217 P CB -0.047 31.553 31.700 -0.166 0.000 0.787 218 E N 0.008 120.178 120.200 -0.050 0.000 2.204 218 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 218 E C 1.813 178.403 176.600 -0.017 0.000 0.990 218 E CA 0.964 57.347 56.400 -0.029 0.000 0.821 218 E CB -0.878 28.814 29.700 -0.013 0.000 0.750 218 E HN 0.359 nan 8.360 nan 0.000 0.477 219 Q N 0.766 120.563 119.800 -0.006 0.000 2.172 219 Q HA -0.069 4.271 4.340 -0.000 0.000 0.200 219 Q C 2.416 178.421 176.000 0.007 0.000 0.964 219 Q CA 1.398 57.208 55.803 0.012 0.000 0.855 219 Q CB 0.124 28.885 28.738 0.038 0.000 0.918 219 Q HN 0.208 nan 8.270 nan 0.000 0.444 220 V N 1.071 120.976 119.914 -0.015 0.000 2.307 220 V HA -0.267 3.853 4.120 -0.000 0.000 0.245 220 V C 2.448 178.534 176.094 -0.013 0.000 1.045 220 V CA 2.030 64.325 62.300 -0.010 0.000 1.024 220 V CB -0.818 30.961 31.823 -0.072 0.000 0.651 220 V HN 0.461 nan 8.190 nan 0.000 0.449 221 S N 1.265 116.947 115.700 -0.030 0.000 2.383 221 S HA -0.124 4.346 4.470 -0.000 0.000 0.227 221 S C 2.104 176.698 174.600 -0.011 0.000 1.026 221 S CA 1.275 59.462 58.200 -0.023 0.000 0.981 221 S CB -0.561 62.621 63.200 -0.030 0.000 0.818 221 S HN 0.567 nan 8.310 nan 0.000 0.472 222 A N 2.147 124.963 122.820 -0.007 0.000 1.933 222 A HA 0.322 4.642 4.320 -0.000 0.000 0.218 222 A C 2.532 180.117 177.584 0.001 0.000 1.175 222 A CA 1.676 53.712 52.037 -0.001 0.000 0.628 222 A CB -1.445 17.557 19.000 0.003 0.000 0.814 222 A HN 0.834 nan 8.150 nan 0.000 0.444 223 A N -0.464 122.359 122.820 0.005 0.000 1.877 223 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 223 A C 2.204 179.788 177.584 -0.001 0.000 1.186 223 A CA 1.834 53.873 52.037 0.004 0.000 0.620 223 A CB -0.996 18.009 19.000 0.008 0.000 0.822 223 A HN 0.422 nan 8.150 nan 0.000 0.443 224 V N -0.126 119.790 119.914 0.002 0.000 2.407 224 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 224 V C 2.612 178.703 176.094 -0.004 0.000 1.055 224 V CA 2.255 64.556 62.300 0.002 0.000 1.049 224 V CB -0.834 30.993 31.823 0.008 0.000 0.662 224 V HN 0.634 nan 8.190 nan 0.000 0.455 225 R N 0.289 120.786 120.500 -0.005 0.000 2.115 225 R HA -0.065 4.275 4.340 -0.000 0.000 0.230 225 R C 2.155 178.450 176.300 -0.008 0.000 1.111 225 R CA 1.335 57.431 56.100 -0.007 0.000 0.976 225 R CB -0.360 29.936 30.300 -0.006 0.000 0.870 225 R HN 0.491 nan 8.270 nan 0.000 0.445 226 A N -0.867 121.949 122.820 -0.007 0.000 2.168 226 A HA 0.140 4.460 4.320 -0.000 0.000 0.215 226 A C 1.468 179.043 177.584 -0.016 0.000 1.152 226 A CA 1.170 53.202 52.037 -0.008 0.000 0.716 226 A CB -0.132 18.867 19.000 -0.002 0.000 0.794 226 A HN 0.580 nan 8.150 nan 0.000 0.465 227 G N -2.746 106.042 108.800 -0.021 0.000 2.229 227 G HA2 0.208 4.168 3.960 -0.000 0.000 0.189 227 G HA3 0.208 4.168 3.960 -0.000 0.000 0.189 227 G C 0.406 175.282 174.900 -0.040 0.000 1.000 227 G CA 0.070 45.150 45.100 -0.033 0.000 0.663 227 G HN 1.417 nan 8.290 nan 0.000 0.493 228 A N 0.507 123.308 122.820 -0.032 0.000 2.386 228 A HA 0.787 5.107 4.320 -0.000 0.000 0.248 228 A C 1.619 179.183 177.584 -0.034 0.000 1.082 228 A CA 1.078 53.091 52.037 -0.040 0.000 0.789 228 A CB 0.755 19.737 19.000 -0.030 0.000 1.025 228 A HN 1.678 nan 8.150 nan 0.000 0.490 229 A N 0.977 123.763 122.820 -0.057 0.000 2.206 229 A HA 0.494 4.813 4.320 -0.000 0.000 0.211 229 A C 1.149 178.785 177.584 0.086 0.000 1.158 229 A CA 1.456 53.484 52.037 -0.015 0.000 0.761 229 A CB -0.654 18.235 19.000 -0.185 0.000 0.801 229 A HN 2.335 nan 8.150 nan 0.000 0.473 230 G N -2.756 106.063 108.800 0.032 0.000 2.336 230 G HA2 0.604 4.564 3.960 -0.000 0.000 0.286 230 G HA3 0.604 4.564 3.960 -0.000 0.000 0.286 230 G C -1.280 173.615 174.900 -0.009 0.000 1.269 230 G CA 0.030 45.156 45.100 0.043 0.000 0.873 230 G HN 1.269 nan 8.290 nan 0.000 0.494 231 A N -0.836 121.986 122.820 0.004 0.000 2.515 231 A HA 0.835 5.155 4.320 -0.000 0.000 0.298 231 A C -1.149 176.380 177.584 -0.092 0.000 1.059 231 A CA -0.535 51.494 52.037 -0.013 0.000 0.698 231 A CB 1.330 20.388 19.000 0.097 0.000 1.289 231 A HN 0.966 nan 8.150 nan 0.000 0.404 232 I N 1.216 121.688 120.570 -0.163 0.000 2.378 232 I HA 0.351 4.521 4.170 -0.000 0.000 0.291 232 I C 0.458 176.555 176.117 -0.034 0.000 0.992 232 I CA -0.390 60.781 61.300 -0.215 0.000 1.154 232 I CB 2.177 39.970 38.000 -0.345 0.000 1.315 232 I HN 0.533 nan 8.210 nan 0.000 0.448 233 S N 4.421 120.132 115.700 0.017 0.000 2.592 233 S HA 0.268 4.738 4.470 -0.000 0.000 0.305 233 S C 1.293 176.009 174.600 0.193 0.000 1.118 233 S CA -0.381 57.947 58.200 0.214 0.000 1.075 233 S CB 0.322 63.803 63.200 0.468 0.000 1.107 233 S HN 0.880 nan 8.310 nan 0.000 0.503 234 G N 2.453 111.343 108.800 0.150 0.000 2.462 234 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.220 234 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.220 234 G C 1.127 176.082 174.900 0.092 0.000 1.121 234 G CA 1.073 46.234 45.100 0.103 0.000 0.758 234 G HN 0.976 nan 8.290 nan 0.000 0.559 235 S N -2.201 113.579 115.700 0.134 0.000 2.615 235 S HA 0.492 4.962 4.470 -0.000 0.000 0.277 235 S C 2.019 176.676 174.600 0.095 0.000 1.068 235 S CA 1.020 59.297 58.200 0.129 0.000 1.315 235 S CB -0.059 63.177 63.200 0.061 0.000 1.193 235 S HN 0.531 nan 8.310 nan 0.000 0.656 236 A N 2.891 125.761 122.820 0.084 0.000 1.978 236 A HA 0.053 4.373 4.320 -0.000 0.000 0.220 236 A C 2.023 179.508 177.584 -0.164 0.000 1.170 236 A CA 1.666 53.665 52.037 -0.063 0.000 0.636 236 A CB -0.777 18.203 19.000 -0.033 0.000 0.810 236 A HN 0.522 nan 8.150 nan 0.000 0.448 237 I N -0.191 120.391 120.570 0.020 0.000 2.252 237 I HA -0.146 4.024 4.170 -0.000 0.000 0.245 237 I C 2.443 178.567 176.117 0.011 0.000 1.102 237 I CA 1.100 62.418 61.300 0.030 0.000 1.385 237 I CB -1.464 36.624 38.000 0.146 0.000 1.064 237 I HN 0.149 nan 8.210 nan 0.000 0.414 238 V N 1.621 121.576 119.914 0.069 0.000 2.490 238 V HA -0.265 3.855 4.120 -0.000 0.000 0.250 238 V C 3.105 179.210 176.094 0.017 0.000 1.061 238 V CA 2.321 64.660 62.300 0.065 0.000 1.064 238 V CB -1.470 30.440 31.823 0.145 0.000 0.670 238 V HN 0.541 nan 8.190 nan 0.000 0.461 239 K N 0.471 120.865 120.400 -0.011 0.000 2.026 239 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 239 K C 1.961 178.528 176.600 -0.055 0.000 1.048 239 K CA 2.088 58.353 56.287 -0.036 0.000 0.929 239 K CB -0.966 31.496 32.500 -0.064 0.000 0.713 239 K HN 0.529 nan 8.250 nan 0.000 0.439 240 I N 0.384 120.895 120.570 -0.097 0.000 2.264 240 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 240 I C 2.532 178.625 176.117 -0.040 0.000 1.111 240 I CA 1.428 62.675 61.300 -0.088 0.000 1.382 240 I CB -0.301 37.624 38.000 -0.125 0.000 1.060 240 I HN 0.279 nan 8.210 nan 0.000 0.418 241 I N 0.472 121.026 120.570 -0.026 0.000 2.179 241 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 241 I C 2.650 178.762 176.117 -0.008 0.000 1.088 241 I CA 1.552 62.845 61.300 -0.012 0.000 1.357 241 I CB -0.429 37.567 38.000 -0.006 0.000 1.051 241 I HN 0.277 nan 8.210 nan 0.000 0.409 242 E N 1.509 121.706 120.200 -0.006 0.000 2.118 242 E HA -0.258 4.092 4.350 -0.000 0.000 0.195 242 E C 2.056 178.653 176.600 -0.005 0.000 0.992 242 E CA 1.382 57.781 56.400 -0.001 0.000 0.804 242 E CB 0.114 29.817 29.700 0.004 0.000 0.741 242 E HN 0.417 nan 8.360 nan 0.000 0.458 243 K N -0.185 120.207 120.400 -0.013 0.000 2.228 243 K HA 0.012 4.332 4.320 -0.000 0.000 0.202 243 K C 0.971 177.566 176.600 -0.009 0.000 1.051 243 K CA 0.759 57.038 56.287 -0.013 0.000 0.960 243 K CB 0.159 32.646 32.500 -0.022 0.000 0.743 243 K HN 0.098 nan 8.250 nan 0.000 0.458 244 N N 0.952 119.647 118.700 -0.009 0.000 2.321 244 N HA 0.113 4.853 4.740 -0.000 0.000 0.242 244 N C 1.014 176.523 175.510 -0.002 0.000 1.141 244 N CA 0.075 53.122 53.050 -0.005 0.000 0.864 244 N CB 0.588 39.072 38.487 -0.004 0.000 1.100 244 N HN 0.098 nan 8.380 nan 0.000 0.510 245 L N 0.563 121.785 121.223 -0.001 0.000 2.127 245 L HA -0.173 4.167 4.340 -0.000 0.000 0.211 245 L C 2.496 179.367 176.870 0.001 0.000 1.089 245 L CA 1.213 56.053 54.840 0.000 0.000 0.757 245 L CB -0.384 41.676 42.059 0.002 0.000 0.899 245 L HN 0.177 nan 8.230 nan 0.000 0.434 246 A N -0.420 122.401 122.820 0.001 0.000 1.933 246 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 246 A C 1.352 178.937 177.584 0.002 0.000 1.175 246 A CA 1.586 53.624 52.037 0.002 0.000 0.628 246 A CB -0.344 18.657 19.000 0.002 0.000 0.814 246 A HN 0.472 nan 8.150 nan 0.000 0.444 247 S N -1.732 113.970 115.700 0.002 0.000 2.653 247 S HA 0.527 4.997 4.470 -0.000 0.000 0.272 247 S C -2.273 172.328 174.600 0.003 0.000 1.221 247 S CA -1.258 56.943 58.200 0.003 0.000 1.149 247 S CB 1.736 64.938 63.200 0.003 0.000 1.029 247 S HN 0.014 nan 8.310 nan 0.000 0.481 248 P HA -0.144 nan 4.420 nan 0.000 0.216 248 P C 1.932 179.234 177.300 0.005 0.000 1.150 248 P CA 2.285 65.387 63.100 0.003 0.000 0.843 248 P CB -0.005 31.696 31.700 0.002 0.000 0.787 249 K N 0.258 120.661 120.400 0.005 0.000 2.002 249 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 249 K C 2.170 178.775 176.600 0.009 0.000 1.048 249 K CA 2.063 58.355 56.287 0.007 0.000 0.930 249 K CB -1.901 30.603 32.500 0.006 0.000 0.714 249 K HN 0.254 nan 8.250 nan 0.000 0.438 250 Q N -0.876 118.928 119.800 0.007 0.000 2.170 250 Q HA -0.098 4.242 4.340 -0.000 0.000 0.203 250 Q C 2.285 178.291 176.000 0.010 0.000 0.976 250 Q CA 1.753 57.561 55.803 0.008 0.000 0.858 250 Q CB -0.162 28.580 28.738 0.006 0.000 0.907 250 Q HN 0.680 nan 8.270 nan 0.000 0.433 251 M N 0.004 119.608 119.600 0.007 0.000 2.065 251 M HA -0.233 4.247 4.480 -0.000 0.000 0.259 251 M C 1.824 178.132 176.300 0.014 0.000 1.069 251 M CA 1.632 56.936 55.300 0.007 0.000 1.110 251 M CB -0.104 32.497 32.600 0.003 0.000 1.328 251 M HN 0.337 nan 8.290 nan 0.000 0.405 252 L N -0.033 121.199 121.223 0.015 0.000 2.083 252 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 252 L C 2.778 179.665 176.870 0.029 0.000 1.083 252 L CA 1.129 55.982 54.840 0.021 0.000 0.752 252 L CB -1.130 40.939 42.059 0.016 0.000 0.899 252 L HN 0.426 nan 8.230 nan 0.000 0.433 253 A N 0.231 123.066 122.820 0.024 0.000 1.883 253 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 253 A C 2.269 179.876 177.584 0.038 0.000 1.186 253 A CA 2.060 54.113 52.037 0.026 0.000 0.624 253 A CB -0.540 18.472 19.000 0.019 0.000 0.822 253 A HN 0.482 nan 8.150 nan 0.000 0.444 254 E N -0.289 119.933 120.200 0.037 0.000 2.150 254 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 254 E C 1.890 178.542 176.600 0.088 0.000 0.985 254 E CA 0.798 57.228 56.400 0.050 0.000 0.814 254 E CB -0.212 29.503 29.700 0.026 0.000 0.752 254 E HN 0.621 nan 8.360 nan 0.000 0.466 255 L N 0.425 121.695 121.223 0.077 0.000 2.027 255 L HA -0.154 4.186 4.340 -0.000 0.000 0.206 255 L C 2.913 179.868 176.870 0.142 0.000 1.074 255 L CA 1.534 56.445 54.840 0.119 0.000 0.745 255 L CB -0.488 41.618 42.059 0.078 0.000 0.898 255 L HN 0.167 nan 8.230 nan 0.000 0.433 256 R N -0.247 120.304 120.500 0.087 0.000 2.083 256 R HA -0.225 4.115 4.340 -0.000 0.000 0.237 256 R C 2.551 178.888 176.300 0.061 0.000 1.137 256 R CA 2.013 58.152 56.100 0.065 0.000 0.951 256 R CB -0.352 29.972 30.300 0.040 0.000 0.851 256 R HN 0.231 nan 8.270 nan 0.000 0.434 257 S N -0.354 115.389 115.700 0.071 0.000 2.353 257 S HA -0.207 4.263 4.470 -0.000 0.000 0.222 257 S C 1.720 176.363 174.600 0.072 0.000 1.035 257 S CA 1.476 59.712 58.200 0.060 0.000 1.025 257 S CB -0.508 62.732 63.200 0.067 0.000 0.902 257 S HN 0.484 nan 8.310 nan 0.000 0.440 258 F N 2.136 122.074 119.950 -0.020 0.000 2.075 258 F HA -0.054 4.473 4.527 0.000 0.000 0.297 258 F C 2.209 177.960 175.800 -0.081 0.000 1.113 258 F CA 1.752 59.730 58.000 -0.037 0.000 1.218 258 F CB -0.838 38.162 39.000 0.001 0.000 0.984 258 F HN 0.076 nan 8.300 nan 0.000 0.472 259 V N -0.595 119.303 119.914 -0.028 0.000 2.332 259 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 259 V C 2.675 178.623 176.094 -0.244 0.000 1.055 259 V CA 2.026 64.251 62.300 -0.126 0.000 1.038 259 V CB -1.139 30.780 31.823 0.160 0.000 0.651 259 V HN 0.514 nan 8.190 nan 0.000 0.450 260 S N -0.322 115.298 115.700 -0.133 0.000 2.359 260 S HA -0.239 4.230 4.470 -0.000 0.000 0.224 260 S C 2.142 176.617 174.600 -0.209 0.000 1.035 260 S CA 1.817 59.942 58.200 -0.125 0.000 1.018 260 S CB -0.358 62.802 63.200 -0.065 0.000 0.876 260 S HN 0.642 nan 8.310 nan 0.000 0.448 261 A N 1.719 124.382 122.820 -0.261 0.000 1.902 261 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 261 A C 2.276 179.599 177.584 -0.434 0.000 1.181 261 A CA 1.672 53.535 52.037 -0.290 0.000 0.623 261 A CB -0.574 18.273 19.000 -0.254 0.000 0.818 261 A HN 0.542 nan 8.150 nan 0.000 0.443 262 M N -0.545 118.610 119.600 -0.743 0.000 2.086 262 M HA -0.113 4.367 4.480 -0.000 0.000 0.261 262 M C 2.106 177.947 176.300 -0.765 0.000 1.067 262 M CA 2.011 56.706 55.300 -1.009 0.000 1.116 262 M CB -1.091 30.326 32.600 -1.972 0.000 1.348 262 M HN 0.425 nan 8.290 nan 0.000 0.407 263 K N 0.975 121.013 120.400 -0.603 0.000 2.026 263 K HA 0.008 4.328 4.320 -0.000 0.000 0.208 263 K C 1.912 178.413 176.600 -0.165 0.000 1.048 263 K CA 1.879 58.020 56.287 -0.242 0.000 0.929 263 K CB -0.726 31.721 32.500 -0.089 0.000 0.713 263 K HN 0.200 nan 8.250 nan 0.000 0.439 264 A N 0.690 123.404 122.820 -0.176 0.000 1.948 264 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 264 A C 2.348 179.865 177.584 -0.113 0.000 1.177 264 A CA 2.216 54.181 52.037 -0.120 0.000 0.636 264 A CB -1.113 17.818 19.000 -0.114 0.000 0.815 264 A HN 0.452 nan 8.150 nan 0.000 0.449 265 A N 0.051 122.777 122.820 -0.156 0.000 2.125 265 A HA -0.006 4.314 4.320 -0.000 0.000 0.219 265 A C 2.329 179.863 177.584 -0.084 0.000 1.156 265 A CA 1.965 53.928 52.037 -0.124 0.000 0.671 265 A CB -0.715 18.189 19.000 -0.161 0.000 0.794 265 A HN 1.023 nan 8.150 nan 0.000 0.459 266 S N -0.577 115.077 115.700 -0.076 0.000 2.501 266 S HA 0.102 4.572 4.470 -0.000 0.000 0.220 266 S C 0.982 175.573 174.600 -0.015 0.000 0.997 266 S CA -0.426 57.758 58.200 -0.026 0.000 0.919 266 S CB -0.126 63.079 63.200 0.009 0.000 0.778 266 S HN 0.553 nan 8.310 nan 0.000 0.523 267 R N 1.371 121.855 120.500 -0.027 0.000 2.641 267 R HA 0.617 4.957 4.340 -0.000 0.000 0.269 267 R C 0.542 176.833 176.300 -0.015 0.000 1.074 267 R CA 0.201 56.291 56.100 -0.018 0.000 1.133 267 R CB 0.415 30.700 30.300 -0.024 0.000 1.029 267 R HN 0.389 nan 8.270 nan 0.000 0.488 268 A N 0.000 122.815 122.820 -0.008 0.000 2.254 268 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 268 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 268 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486