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 1kfk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MERYENLFAQ LNDRREGAFV PFVTLGDPGI EQSLKIIDTL IDAGADALEL DATA SEQUENCE GVPFSDPLAD GPTIQNANLR AFAAGVTPAQ CFEMLALIRE 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 AMKAASR 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 0.000 176.343 176.300 0.071 0.000 1.140 1 M CA 0.000 55.331 55.300 0.051 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 E N 0.243 120.482 120.200 0.065 0.000 3.846 2 E HA 0.426 4.776 4.350 -0.000 0.000 0.216 2 E C 0.736 177.382 176.600 0.077 0.000 1.092 2 E CA -0.178 56.278 56.400 0.094 0.000 1.370 2 E CB -0.017 29.736 29.700 0.088 0.000 1.227 2 E HN 0.649 nan 8.360 nan 0.000 0.442 3 R N -0.661 119.856 120.500 0.027 0.000 2.081 3 R HA -0.091 4.248 4.340 -0.000 0.000 0.235 3 R C 1.259 177.505 176.300 -0.091 0.000 1.131 3 R CA 1.689 57.743 56.100 -0.075 0.000 0.960 3 R CB -0.209 29.979 30.300 -0.186 0.000 0.856 3 R HN 0.584 nan 8.270 nan 0.000 0.436 4 Y N 1.324 121.669 120.300 0.075 0.000 2.200 4 Y HA -0.147 4.402 4.550 -0.000 0.000 0.290 4 Y C 2.277 178.299 175.900 0.204 0.000 1.137 4 Y CA 1.281 59.450 58.100 0.114 0.000 1.163 4 Y CB -0.223 38.406 38.460 0.283 0.000 0.988 4 Y HN 0.125 nan 8.280 nan 0.000 0.518 5 E N -0.169 120.246 120.200 0.358 0.000 2.058 5 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 5 E C 1.824 178.543 176.600 0.199 0.000 0.997 5 E CA 1.327 57.900 56.400 0.287 0.000 0.801 5 E CB -0.214 29.603 29.700 0.195 0.000 0.746 5 E HN 0.454 nan 8.360 nan 0.000 0.450 6 N N 0.866 119.635 118.700 0.114 0.000 2.142 6 N HA -0.135 4.605 4.740 -0.000 0.000 0.186 6 N C 1.885 177.409 175.510 0.024 0.000 1.023 6 N CA 0.632 53.717 53.050 0.058 0.000 0.852 6 N CB -0.369 38.132 38.487 0.022 0.000 0.998 6 N HN 0.088 nan 8.380 nan 0.000 0.424 7 L N 0.304 121.501 121.223 -0.043 0.000 1.989 7 L HA -0.054 4.286 4.340 -0.000 0.000 0.211 7 L C 1.811 178.607 176.870 -0.124 0.000 1.071 7 L CA 1.604 56.350 54.840 -0.157 0.000 0.749 7 L CB -0.911 40.942 42.059 -0.345 0.000 0.890 7 L HN -0.065 nan 8.230 nan 0.000 0.431 8 F N 0.162 120.162 119.950 0.084 0.000 2.216 8 F HA -0.137 4.390 4.527 -0.000 0.000 0.300 8 F C 2.516 178.346 175.800 0.050 0.000 1.085 8 F CA 1.188 59.231 58.000 0.072 0.000 1.326 8 F CB -1.365 37.692 39.000 0.094 0.000 1.027 8 F HN 0.237 nan 8.300 nan 0.000 0.497 9 A N -0.338 122.609 122.820 0.213 0.000 1.898 9 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 9 A C 2.149 179.785 177.584 0.086 0.000 1.181 9 A CA 1.564 53.681 52.037 0.132 0.000 0.620 9 A CB -0.771 18.291 19.000 0.103 0.000 0.819 9 A HN 0.442 nan 8.150 nan 0.000 0.442 10 Q N -0.403 119.432 119.800 0.059 0.000 2.124 10 Q HA -0.053 4.286 4.340 -0.000 0.000 0.202 10 Q C 1.990 178.010 176.000 0.033 0.000 0.977 10 Q CA 1.353 57.175 55.803 0.030 0.000 0.850 10 Q CB -0.319 28.421 28.738 0.003 0.000 0.901 10 Q HN 0.670 nan 8.270 nan 0.000 0.429 11 L N 0.449 121.700 121.223 0.046 0.000 2.156 11 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 11 L C 2.112 179.026 176.870 0.072 0.000 1.095 11 L CA 0.750 55.623 54.840 0.055 0.000 0.770 11 L CB -0.317 41.786 42.059 0.074 0.000 0.914 11 L HN 0.262 nan 8.230 nan 0.000 0.439 12 N N 0.110 118.865 118.700 0.092 0.000 2.216 12 N HA -0.180 4.560 4.740 -0.000 0.000 0.183 12 N C 1.409 176.948 175.510 0.047 0.000 1.017 12 N CA 1.166 54.260 53.050 0.073 0.000 0.861 12 N CB 0.052 38.588 38.487 0.081 0.000 0.986 12 N HN 0.161 nan 8.380 nan 0.000 0.428 13 D N -0.317 120.109 120.400 0.043 0.000 2.348 13 D HA -0.024 4.616 4.640 -0.000 0.000 0.216 13 D C 0.751 177.064 176.300 0.022 0.000 0.970 13 D CA 0.617 54.635 54.000 0.030 0.000 0.889 13 D CB 0.086 40.902 40.800 0.027 0.000 0.912 13 D HN 0.412 nan 8.370 nan 0.000 0.524 14 R N 0.163 120.678 120.500 0.024 0.000 2.546 14 R HA 0.205 4.545 4.340 -0.000 0.000 0.320 14 R C -0.059 176.251 176.300 0.017 0.000 1.021 14 R CA -0.566 55.544 56.100 0.016 0.000 1.088 14 R CB 0.700 31.008 30.300 0.012 0.000 1.278 14 R HN -0.201 nan 8.270 nan 0.000 0.557 15 R N 2.286 122.799 120.500 0.022 0.000 3.266 15 R HA -0.210 4.130 4.340 -0.000 0.000 0.245 15 R C -0.691 175.621 176.300 0.020 0.000 0.941 15 R CA 1.149 57.262 56.100 0.021 0.000 0.638 15 R CB -1.639 28.668 30.300 0.012 0.000 1.019 15 R HN 0.633 nan 8.270 nan 0.000 0.462 16 E N -1.712 118.506 120.200 0.030 0.000 2.369 16 E HA 0.693 5.043 4.350 -0.000 0.000 0.270 16 E C 0.188 176.818 176.600 0.050 0.000 0.909 16 E CA -0.875 55.542 56.400 0.028 0.000 0.775 16 E CB 1.679 31.388 29.700 0.015 0.000 1.270 16 E HN 0.123 nan 8.360 nan 0.000 0.445 17 G N 0.077 108.906 108.800 0.048 0.000 2.502 17 G HA2 0.549 4.509 3.960 -0.000 0.000 0.305 17 G HA3 0.549 4.509 3.960 -0.000 0.000 0.305 17 G C -0.720 174.226 174.900 0.078 0.000 1.190 17 G CA -0.476 44.669 45.100 0.075 0.000 0.933 17 G HN 0.619 nan 8.290 nan 0.000 0.503 18 A N -0.354 122.526 122.820 0.099 0.000 2.306 18 A HA 0.667 4.987 4.320 -0.000 0.000 0.314 18 A C -1.277 176.357 177.584 0.083 0.000 1.164 18 A CA -0.513 51.551 52.037 0.047 0.000 0.822 18 A CB 0.925 19.907 19.000 -0.030 0.000 1.130 18 A HN 0.780 nan 8.150 nan 0.000 0.496 19 F N 2.900 122.804 119.950 -0.077 0.000 2.449 19 F HA 0.596 5.123 4.527 -0.000 0.000 0.342 19 F C -0.922 174.833 175.800 -0.076 0.000 1.127 19 F CA -1.011 56.941 58.000 -0.080 0.000 0.975 19 F CB 1.746 40.691 39.000 -0.092 0.000 1.146 19 F HN 0.267 nan 8.300 nan 0.000 0.444 20 V N 8.568 127.966 119.914 -0.860 0.000 2.376 20 V HA 0.458 4.578 4.120 -0.000 0.000 0.287 20 V C -2.321 173.333 176.094 -0.734 0.000 1.015 20 V CA -1.497 60.413 62.300 -0.650 0.000 0.834 20 V CB 1.577 33.189 31.823 -0.352 0.000 1.001 20 V HN 0.632 nan 8.190 nan 0.000 0.428 21 P HA 0.458 nan 4.420 nan 0.000 0.287 21 P C -1.246 176.043 177.300 -0.017 0.000 1.270 21 P CA -0.557 62.392 63.100 -0.252 0.000 0.844 21 P CB 1.983 33.614 31.700 -0.115 0.000 1.068 22 F N 3.543 123.477 119.950 -0.027 0.000 2.480 22 F HA 0.599 5.126 4.527 -0.000 0.000 0.329 22 F C -1.066 174.748 175.800 0.024 0.000 1.091 22 F CA -0.539 57.470 58.000 0.015 0.000 0.972 22 F CB 1.550 40.584 39.000 0.056 0.000 1.150 22 F HN 0.291 nan 8.300 nan 0.000 0.467 23 V N 0.898 120.096 119.914 -1.195 0.000 3.120 23 V HA 0.571 4.691 4.120 -0.000 0.000 0.303 23 V C -0.787 174.683 176.094 -1.042 0.000 1.238 23 V CA -0.834 60.980 62.300 -0.810 0.000 1.008 23 V CB 1.179 32.805 31.823 -0.328 0.000 1.064 23 V HN 0.800 nan 8.190 nan 0.000 0.434 24 T N 4.002 118.269 114.554 -0.478 0.000 2.780 24 T HA 0.565 4.914 4.350 -0.000 0.000 0.294 24 T C 0.079 174.655 174.700 -0.206 0.000 0.949 24 T CA -0.179 61.768 62.100 -0.254 0.000 1.074 24 T CB 0.669 69.512 68.868 -0.042 0.000 0.910 24 T HN 0.627 nan 8.240 nan 0.000 0.501 25 L N 3.019 124.130 121.223 -0.187 0.000 2.455 25 L HA 0.349 4.689 4.340 -0.000 0.000 0.272 25 L C 1.535 178.331 176.870 -0.123 0.000 1.174 25 L CA 0.425 55.175 54.840 -0.150 0.000 0.869 25 L CB 0.159 42.130 42.059 -0.146 0.000 1.130 25 L HN 1.058 nan 8.230 nan 0.000 0.474 26 G N 2.045 110.787 108.800 -0.097 0.000 2.175 26 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 26 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 26 G C -0.162 174.695 174.900 -0.072 0.000 0.982 26 G CA 0.111 45.164 45.100 -0.078 0.000 0.641 26 G HN 0.698 nan 8.290 nan 0.000 0.527 27 D N 0.354 120.708 120.400 -0.076 0.000 2.303 27 D HA 0.572 5.211 4.640 -0.000 0.000 0.236 27 D C -0.573 175.703 176.300 -0.040 0.000 1.068 27 D CA -2.020 51.947 54.000 -0.055 0.000 0.830 27 D CB 1.726 42.493 40.800 -0.054 0.000 1.109 27 D HN 0.056 nan 8.370 nan 0.000 0.496 28 P HA 0.228 nan 4.420 nan 0.000 0.249 28 P C 0.141 177.431 177.300 -0.016 0.000 1.229 28 P CA 0.002 63.092 63.100 -0.017 0.000 0.788 28 P CB 0.656 32.352 31.700 -0.007 0.000 1.072 29 G N -0.658 108.130 108.800 -0.021 0.000 2.601 29 G HA2 0.345 4.305 3.960 -0.000 0.000 0.291 29 G HA3 0.345 4.305 3.960 -0.000 0.000 0.291 29 G C 0.363 175.250 174.900 -0.020 0.000 1.456 29 G CA -0.582 44.508 45.100 -0.015 0.000 0.804 29 G HN -0.264 nan 8.290 nan 0.000 0.499 30 I N 0.587 121.148 120.570 -0.016 0.000 2.069 30 I HA -0.156 4.014 4.170 -0.000 0.000 0.237 30 I C 2.656 178.764 176.117 -0.014 0.000 1.053 30 I CA 1.593 62.883 61.300 -0.017 0.000 1.311 30 I CB -0.915 37.081 38.000 -0.007 0.000 1.030 30 I HN 0.561 nan 8.210 nan 0.000 0.398 31 E N 0.466 120.662 120.200 -0.007 0.000 2.049 31 E HA -0.298 4.051 4.350 -0.000 0.000 0.198 31 E C 2.066 178.663 176.600 -0.006 0.000 1.007 31 E CA 1.616 58.013 56.400 -0.004 0.000 0.809 31 E CB -0.622 29.077 29.700 -0.001 0.000 0.749 31 E HN 0.501 nan 8.360 nan 0.000 0.450 32 Q N 0.878 120.673 119.800 -0.008 0.000 2.170 32 Q HA -0.103 4.237 4.340 -0.000 0.000 0.203 32 Q C 2.208 178.199 176.000 -0.015 0.000 0.976 32 Q CA 1.813 57.611 55.803 -0.008 0.000 0.858 32 Q CB -0.416 28.317 28.738 -0.008 0.000 0.907 32 Q HN 0.149 nan 8.270 nan 0.000 0.433 33 S N -0.997 114.688 115.700 -0.024 0.000 2.368 33 S HA -0.059 4.411 4.470 -0.000 0.000 0.224 33 S C 1.756 176.336 174.600 -0.033 0.000 1.029 33 S CA 1.085 59.262 58.200 -0.038 0.000 0.988 33 S CB -0.265 62.903 63.200 -0.053 0.000 0.838 33 S HN 0.514 nan 8.310 nan 0.000 0.462 34 L N 0.797 122.008 121.223 -0.021 0.000 2.083 34 L HA -0.087 4.253 4.340 -0.000 0.000 0.209 34 L C 2.616 179.488 176.870 0.004 0.000 1.083 34 L CA 1.303 56.139 54.840 -0.007 0.000 0.752 34 L CB -0.380 41.680 42.059 0.001 0.000 0.899 34 L HN 0.287 nan 8.230 nan 0.000 0.433 35 K N 0.026 120.427 120.400 0.001 0.000 2.103 35 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 35 K C 2.079 178.681 176.600 0.003 0.000 1.052 35 K CA 1.081 57.372 56.287 0.008 0.000 0.945 35 K CB -0.073 32.431 32.500 0.006 0.000 0.722 35 K HN 0.237 nan 8.250 nan 0.000 0.443 36 I N 1.195 121.760 120.570 -0.007 0.000 2.142 36 I HA -0.301 3.869 4.170 -0.000 0.000 0.240 36 I C 2.270 178.375 176.117 -0.019 0.000 1.078 36 I CA 1.369 62.663 61.300 -0.010 0.000 1.343 36 I CB -0.257 37.730 38.000 -0.022 0.000 1.046 36 I HN 0.109 nan 8.210 nan 0.000 0.405 37 I N 0.613 121.161 120.570 -0.036 0.000 2.208 37 I HA -0.327 3.842 4.170 -0.000 0.000 0.245 37 I C 1.970 178.048 176.117 -0.065 0.000 1.097 37 I CA 1.420 62.684 61.300 -0.060 0.000 1.363 37 I CB -0.510 37.450 38.000 -0.067 0.000 1.051 37 I HN 0.253 nan 8.210 nan 0.000 0.413 38 D N 0.188 120.578 120.400 -0.016 0.000 2.219 38 D HA -0.117 4.523 4.640 -0.000 0.000 0.205 38 D C 2.191 178.489 176.300 -0.003 0.000 0.970 38 D CA 1.252 55.260 54.000 0.014 0.000 0.851 38 D CB -0.154 40.703 40.800 0.095 0.000 0.943 38 D HN 0.288 nan 8.370 nan 0.000 0.488 39 T N 0.691 115.246 114.554 0.001 0.000 2.851 39 T HA -0.050 4.299 4.350 -0.000 0.000 0.262 39 T C 1.907 176.612 174.700 0.008 0.000 1.043 39 T CA 0.230 62.336 62.100 0.011 0.000 1.140 39 T CB -0.022 68.858 68.868 0.019 0.000 0.872 39 T HN 0.003 nan 8.240 nan 0.000 0.446 40 L N 0.860 122.082 121.223 -0.001 0.000 2.046 40 L HA 0.033 4.373 4.340 -0.000 0.000 0.208 40 L C 2.224 179.084 176.870 -0.018 0.000 1.077 40 L CA 1.441 56.289 54.840 0.013 0.000 0.747 40 L CB -0.715 41.341 42.059 -0.005 0.000 0.896 40 L HN 0.310 nan 8.230 nan 0.000 0.432 41 I N -0.937 119.582 120.570 -0.085 0.000 2.286 41 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 41 I C 2.055 178.134 176.117 -0.064 0.000 1.104 41 I CA 1.428 62.647 61.300 -0.134 0.000 1.397 41 I CB -0.300 37.498 38.000 -0.337 0.000 1.072 41 I HN 0.245 nan 8.210 nan 0.000 0.417 42 D N 0.972 121.354 120.400 -0.030 0.000 2.264 42 D HA -0.100 4.540 4.640 -0.000 0.000 0.208 42 D C 2.003 178.306 176.300 0.004 0.000 0.966 42 D CA 1.019 55.020 54.000 0.002 0.000 0.864 42 D CB 0.189 41.001 40.800 0.019 0.000 0.933 42 D HN 0.293 nan 8.370 nan 0.000 0.499 43 A N -0.899 121.926 122.820 0.008 0.000 2.169 43 A HA 0.444 4.764 4.320 -0.000 0.000 0.212 43 A C 1.777 179.366 177.584 0.009 0.000 1.153 43 A CA 0.966 53.011 52.037 0.013 0.000 0.756 43 A CB -0.132 18.887 19.000 0.032 0.000 0.813 43 A HN 0.411 nan 8.150 nan 0.000 0.471 44 G N -2.370 106.437 108.800 0.012 0.000 2.164 44 G HA2 0.244 4.203 3.960 -0.000 0.000 0.154 44 G HA3 0.244 4.203 3.960 -0.000 0.000 0.154 44 G C 0.277 175.209 174.900 0.054 0.000 1.014 44 G CA -0.033 45.078 45.100 0.017 0.000 0.683 44 G HN 1.363 nan 8.290 nan 0.000 0.500 45 A N 0.271 123.121 122.820 0.050 0.000 2.511 45 A HA 0.511 4.831 4.320 -0.000 0.000 0.242 45 A C 1.136 178.696 177.584 -0.040 0.000 1.069 45 A CA 0.913 52.969 52.037 0.031 0.000 0.763 45 A CB 0.304 19.279 19.000 -0.040 0.000 1.001 45 A HN 0.206 nan 8.150 nan 0.000 0.498 46 D N 0.608 120.971 120.400 -0.063 0.000 2.271 46 D HA 0.320 4.960 4.640 -0.000 0.000 0.206 46 D C 0.715 176.921 176.300 -0.157 0.000 0.967 46 D CA 1.676 55.612 54.000 -0.106 0.000 0.867 46 D CB 0.418 41.152 40.800 -0.110 0.000 0.960 46 D HN 0.746 nan 8.370 nan 0.000 0.509 47 A N -0.200 122.526 122.820 -0.156 0.000 2.564 47 A HA 0.666 4.985 4.320 -0.000 0.000 0.291 47 A C -1.775 175.742 177.584 -0.113 0.000 1.102 47 A CA -0.611 51.342 52.037 -0.140 0.000 0.660 47 A CB 0.878 19.824 19.000 -0.090 0.000 1.283 47 A HN 0.024 nan 8.150 nan 0.000 0.430 48 L N 0.057 121.246 121.223 -0.057 0.000 2.371 48 L HA 0.691 5.031 4.340 -0.000 0.000 0.262 48 L C -0.338 176.568 176.870 0.059 0.000 1.006 48 L CA -0.461 54.353 54.840 -0.043 0.000 0.818 48 L CB 2.284 44.296 42.059 -0.079 0.000 1.354 48 L HN 0.860 nan 8.230 nan 0.000 0.415 49 E N 2.847 123.088 120.200 0.069 0.000 2.220 49 E HA 0.508 4.857 4.350 -0.000 0.000 0.256 49 E C -1.751 174.876 176.600 0.045 0.000 0.881 49 E CA -0.483 56.034 56.400 0.196 0.000 0.766 49 E CB 1.440 31.366 29.700 0.376 0.000 1.187 49 E HN 0.465 nan 8.360 nan 0.000 0.419 50 L N 3.064 124.283 121.223 -0.006 0.000 2.317 50 L HA 0.647 4.987 4.340 -0.000 0.000 0.281 50 L C 0.546 177.392 176.870 -0.040 0.000 1.024 50 L CA -0.973 53.757 54.840 -0.183 0.000 0.810 50 L CB 1.893 43.861 42.059 -0.152 0.000 1.240 50 L HN 0.537 nan 8.230 nan 0.000 0.427 51 G N 1.818 110.547 108.800 -0.117 0.000 2.388 51 G HA2 0.573 4.533 3.960 -0.000 0.000 0.330 51 G HA3 0.573 4.533 3.960 -0.000 0.000 0.330 51 G C -0.921 174.006 174.900 0.044 0.000 1.142 51 G CA -0.406 44.804 45.100 0.185 0.000 0.908 51 G HN 0.284 nan 8.290 nan 0.000 0.473 52 V N 3.482 123.443 119.914 0.078 0.000 2.370 52 V HA 0.254 4.374 4.120 -0.000 0.000 0.279 52 V C -1.915 174.228 176.094 0.082 0.000 1.029 52 V CA -1.481 60.835 62.300 0.027 0.000 0.870 52 V CB 1.687 33.528 31.823 0.029 0.000 0.984 52 V HN 0.589 nan 8.190 nan 0.000 0.451 53 P HA -0.009 nan 4.420 nan 0.000 0.258 53 P C -0.972 176.405 177.300 0.130 0.000 1.172 53 P CA 0.507 63.468 63.100 -0.231 0.000 0.762 53 P CB -0.026 31.186 31.700 -0.814 0.000 0.764 54 F N 2.607 122.629 119.950 0.119 0.000 2.532 54 F HA 0.319 4.846 4.527 -0.000 0.000 0.321 54 F C 1.482 177.471 175.800 0.315 0.000 1.089 54 F CA -0.838 57.301 58.000 0.231 0.000 0.926 54 F CB 1.514 40.514 39.000 -0.001 0.000 1.168 54 F HN 0.289 nan 8.300 nan 0.000 0.459 55 S N 1.197 116.568 115.700 -0.548 0.000 2.383 55 S HA -0.100 4.370 4.470 -0.000 0.000 0.229 55 S C 0.133 174.353 174.600 -0.632 0.000 1.030 55 S CA 1.482 59.314 58.200 -0.612 0.000 1.002 55 S CB -0.273 62.529 63.200 -0.663 0.000 0.829 55 S HN 0.659 nan 8.310 nan 0.000 0.467 56 D N 2.589 122.335 120.400 -1.091 0.000 2.513 56 D HA 0.250 4.890 4.640 -0.000 0.000 0.295 56 D C -2.812 173.259 176.300 -0.381 0.000 1.202 56 D CA -1.226 52.446 54.000 -0.548 0.000 0.849 56 D CB 1.437 42.002 40.800 -0.392 0.000 1.116 56 D HN 0.343 nan 8.370 nan 0.000 0.502 57 P HA 0.020 nan 4.420 nan 0.000 0.235 57 P C 1.198 178.442 177.300 -0.093 0.000 1.765 57 P CA -0.368 62.424 63.100 -0.514 0.000 1.034 57 P CB -0.122 31.489 31.700 -0.147 0.000 1.984 58 L N -1.271 119.939 121.223 -0.021 0.000 2.642 58 L HA 0.126 4.466 4.340 -0.000 0.000 0.236 58 L C 1.476 178.440 176.870 0.157 0.000 1.169 58 L CA 1.320 56.211 54.840 0.085 0.000 0.851 58 L CB -1.427 40.685 42.059 0.089 0.000 0.968 58 L HN 0.129 nan 8.230 nan 0.000 0.453 59 A N -1.790 121.206 122.820 0.293 0.000 2.594 59 A HA 0.369 4.688 4.320 -0.000 0.000 0.287 59 A C -0.005 177.661 177.584 0.137 0.000 1.227 59 A CA -0.432 51.720 52.037 0.192 0.000 0.952 59 A CB -0.178 18.905 19.000 0.139 0.000 1.161 59 A HN 0.352 nan 8.150 nan 0.000 0.524 60 D N -0.620 119.865 120.400 0.141 0.000 2.527 60 D HA 0.502 5.141 4.640 -0.000 0.000 0.233 60 D C 0.279 176.606 176.300 0.044 0.000 1.063 60 D CA -0.083 53.962 54.000 0.076 0.000 0.880 60 D CB 2.032 42.898 40.800 0.110 0.000 1.457 60 D HN 0.188 nan 8.370 nan 0.000 0.475 61 G N 0.417 109.230 108.800 0.022 0.000 2.543 61 G HA2 0.318 4.278 3.960 -0.000 0.000 0.290 61 G HA3 0.318 4.278 3.960 -0.000 0.000 0.290 61 G C -1.760 173.156 174.900 0.027 0.000 1.310 61 G CA -0.858 44.255 45.100 0.021 0.000 1.025 61 G HN 0.183 nan 8.290 nan 0.000 0.502 62 P HA -0.136 nan 4.420 nan 0.000 0.215 62 P C 2.152 179.471 177.300 0.031 0.000 1.163 62 P CA 2.370 65.485 63.100 0.024 0.000 0.894 62 P CB -0.075 31.636 31.700 0.019 0.000 0.791 63 T N -0.089 114.484 114.554 0.032 0.000 2.597 63 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 63 T C 1.796 176.532 174.700 0.061 0.000 1.053 63 T CA 1.500 63.624 62.100 0.041 0.000 1.165 63 T CB -1.155 67.738 68.868 0.041 0.000 0.863 63 T HN 0.075 nan 8.240 nan 0.000 0.427 64 I N 0.999 121.611 120.570 0.069 0.000 2.286 64 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 64 I C 2.840 179.013 176.117 0.093 0.000 1.115 64 I CA 1.387 62.750 61.300 0.105 0.000 1.392 64 I CB -0.466 37.581 38.000 0.078 0.000 1.065 64 I HN 0.369 nan 8.210 nan 0.000 0.418 65 Q N 0.492 120.333 119.800 0.068 0.000 2.096 65 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 65 Q C 1.967 178.004 176.000 0.062 0.000 0.982 65 Q CA 1.529 57.369 55.803 0.061 0.000 0.850 65 Q CB -0.171 28.592 28.738 0.041 0.000 0.901 65 Q HN 0.519 nan 8.270 nan 0.000 0.422 66 N N 0.243 118.975 118.700 0.053 0.000 2.244 66 N HA -0.097 4.643 4.740 -0.000 0.000 0.183 66 N C 1.607 177.145 175.510 0.046 0.000 1.016 66 N CA 1.177 54.255 53.050 0.047 0.000 0.866 66 N CB -0.193 38.316 38.487 0.036 0.000 0.980 66 N HN 0.234 nan 8.380 nan 0.000 0.430 67 A N 1.530 124.382 122.820 0.052 0.000 1.933 67 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 67 A C 2.053 179.636 177.584 -0.002 0.000 1.175 67 A CA 1.337 53.397 52.037 0.038 0.000 0.628 67 A CB -0.405 18.643 19.000 0.080 0.000 0.814 67 A HN 0.201 nan 8.150 nan 0.000 0.444 68 N N -0.338 118.367 118.700 0.008 0.000 2.188 68 N HA -0.105 4.635 4.740 -0.000 0.000 0.184 68 N C 1.529 177.033 175.510 -0.010 0.000 1.018 68 N CA 1.278 54.275 53.050 -0.088 0.000 0.858 68 N CB -0.515 37.988 38.487 0.027 0.000 0.989 68 N HN 0.417 nan 8.380 nan 0.000 0.426 69 L N 1.437 122.729 121.223 0.116 0.000 2.017 69 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 69 L C 2.053 178.990 176.870 0.111 0.000 1.073 69 L CA 1.620 56.561 54.840 0.168 0.000 0.745 69 L CB -0.293 41.827 42.059 0.101 0.000 0.894 69 L HN 0.046 nan 8.230 nan 0.000 0.432 70 R N -0.598 119.930 120.500 0.047 0.000 2.081 70 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 70 R C 2.242 178.545 176.300 0.004 0.000 1.131 70 R CA 1.292 57.408 56.100 0.026 0.000 0.960 70 R CB -0.717 29.589 30.300 0.009 0.000 0.856 70 R HN 0.536 nan 8.270 nan 0.000 0.436 71 A N 0.872 123.655 122.820 -0.062 0.000 1.877 71 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 71 A C 1.887 179.414 177.584 -0.095 0.000 1.186 71 A CA 1.255 53.212 52.037 -0.134 0.000 0.620 71 A CB -0.594 18.244 19.000 -0.269 0.000 0.822 71 A HN 0.178 nan 8.150 nan 0.000 0.443 72 F N 0.238 120.196 119.950 0.013 0.000 2.171 72 F HA -0.059 4.467 4.527 -0.000 0.000 0.300 72 F C 2.775 178.578 175.800 0.005 0.000 1.090 72 F CA 0.513 58.518 58.000 0.008 0.000 1.293 72 F CB -0.796 38.202 39.000 -0.004 0.000 1.013 72 F HN 0.260 nan 8.300 nan 0.000 0.486 73 A N -0.181 122.749 122.820 0.182 0.000 1.978 73 A HA -0.031 4.289 4.320 -0.000 0.000 0.220 73 A C 2.217 179.845 177.584 0.074 0.000 1.170 73 A CA 1.629 53.728 52.037 0.103 0.000 0.636 73 A CB -1.122 17.919 19.000 0.069 0.000 0.810 73 A HN 0.253 nan 8.150 nan 0.000 0.448 74 A N -1.636 121.220 122.820 0.060 0.000 2.302 74 A HA 0.436 4.756 4.320 -0.000 0.000 0.219 74 A C 1.649 179.264 177.584 0.051 0.000 1.243 74 A CA 1.011 53.072 52.037 0.040 0.000 0.856 74 A CB -1.100 17.909 19.000 0.015 0.000 0.893 74 A HN 1.872 nan 8.150 nan 0.000 0.491 75 G N -0.853 108.001 108.800 0.089 0.000 2.179 75 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.257 75 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.257 75 G C 0.228 175.187 174.900 0.099 0.000 1.010 75 G CA 0.239 45.402 45.100 0.104 0.000 0.736 75 G HN 0.757 nan 8.290 nan 0.000 0.513 76 V N 1.629 121.584 119.914 0.068 0.000 2.585 76 V HA 0.496 4.616 4.120 -0.000 0.000 0.296 76 V C 1.168 177.306 176.094 0.074 0.000 1.035 76 V CA 0.922 63.236 62.300 0.023 0.000 1.084 76 V CB 0.875 32.654 31.823 -0.072 0.000 0.953 76 V HN 0.844 nan 8.190 nan 0.000 0.483 77 T N 2.824 117.427 114.554 0.082 0.000 2.930 77 T HA 0.498 4.847 4.350 -0.000 0.000 0.290 77 T C -2.146 172.622 174.700 0.114 0.000 1.052 77 T CA -2.117 60.063 62.100 0.132 0.000 1.017 77 T CB 2.164 71.112 68.868 0.132 0.000 1.137 77 T HN 0.301 nan 8.240 nan 0.000 0.511 78 P HA -0.013 nan 4.420 nan 0.000 0.216 78 P C 1.656 179.108 177.300 0.253 0.000 1.150 78 P CA 1.498 64.712 63.100 0.191 0.000 0.837 78 P CB -0.248 31.616 31.700 0.273 0.000 0.786 79 A N -0.287 122.668 122.820 0.225 0.000 1.902 79 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 79 A C 2.203 179.889 177.584 0.168 0.000 1.181 79 A CA 1.620 53.784 52.037 0.212 0.000 0.623 79 A CB -1.236 17.840 19.000 0.127 0.000 0.818 79 A HN 0.221 nan 8.150 nan 0.000 0.443 80 Q N -1.065 118.800 119.800 0.108 0.000 2.079 80 Q HA -0.155 4.185 4.340 -0.000 0.000 0.200 80 Q C 2.320 178.343 176.000 0.038 0.000 0.974 80 Q CA 1.474 57.316 55.803 0.065 0.000 0.840 80 Q CB -0.475 28.289 28.738 0.043 0.000 0.898 80 Q HN 0.743 nan 8.270 nan 0.000 0.430 81 C N 0.170 119.473 119.300 0.005 0.000 2.413 81 C HA -0.156 4.304 4.460 -0.000 0.000 0.276 81 C C 2.318 177.227 174.990 -0.136 0.000 1.248 81 C CA 0.605 59.563 59.018 -0.101 0.000 1.742 81 C CB -1.072 26.561 27.740 -0.179 0.000 2.017 81 C HN 0.424 nan 8.230 nan 0.000 0.481 82 F N 1.069 121.013 119.950 -0.010 0.000 2.293 82 F HA -0.075 4.452 4.527 -0.000 0.000 0.300 82 F C 2.311 178.092 175.800 -0.031 0.000 1.086 82 F CA 1.438 59.417 58.000 -0.036 0.000 1.375 82 F CB -0.579 38.389 39.000 -0.053 0.000 1.045 82 F HN 0.366 nan 8.300 nan 0.000 0.516 83 E N -0.463 119.822 120.200 0.142 0.000 2.107 83 E HA -0.187 4.162 4.350 -0.000 0.000 0.191 83 E C 2.231 178.857 176.600 0.042 0.000 0.982 83 E CA 1.150 57.598 56.400 0.079 0.000 0.809 83 E CB -0.141 29.593 29.700 0.056 0.000 0.756 83 E HN 0.389 nan 8.360 nan 0.000 0.459 84 M N 0.099 119.708 119.600 0.016 0.000 2.099 84 M HA -0.153 4.327 4.480 -0.000 0.000 0.262 84 M C 2.001 178.296 176.300 -0.009 0.000 1.067 84 M CA 0.882 56.178 55.300 -0.008 0.000 1.124 84 M CB -0.177 32.401 32.600 -0.037 0.000 1.353 84 M HN 0.128 nan 8.290 nan 0.000 0.410 85 L N 0.658 121.866 121.223 -0.025 0.000 2.043 85 L HA -0.188 4.151 4.340 -0.000 0.000 0.212 85 L C 2.791 179.676 176.870 0.025 0.000 1.075 85 L CA 2.242 57.071 54.840 -0.020 0.000 0.752 85 L CB -1.636 40.396 42.059 -0.044 0.000 0.891 85 L HN 0.284 nan 8.230 nan 0.000 0.432 86 A N -0.964 121.885 122.820 0.047 0.000 1.873 86 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 86 A C 2.345 179.942 177.584 0.021 0.000 1.186 86 A CA 1.506 53.566 52.037 0.038 0.000 0.616 86 A CB -0.688 18.337 19.000 0.041 0.000 0.823 86 A HN 0.395 nan 8.150 nan 0.000 0.442 87 L N -0.500 120.733 121.223 0.017 0.000 2.083 87 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 87 L C 2.479 179.359 176.870 0.016 0.000 1.083 87 L CA 1.262 56.107 54.840 0.008 0.000 0.752 87 L CB -0.547 41.517 42.059 0.008 0.000 0.899 87 L HN 0.395 nan 8.230 nan 0.000 0.433 88 I N -0.544 120.048 120.570 0.037 0.000 2.179 88 I HA -0.283 3.886 4.170 -0.000 0.000 0.242 88 I C 2.795 178.978 176.117 0.110 0.000 1.088 88 I CA 1.027 62.383 61.300 0.094 0.000 1.357 88 I CB -0.264 37.771 38.000 0.059 0.000 1.051 88 I HN 0.193 nan 8.210 nan 0.000 0.409 89 R N 1.474 122.005 120.500 0.053 0.000 2.081 89 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 89 R C 2.051 178.355 176.300 0.007 0.000 1.131 89 R CA 1.578 57.701 56.100 0.039 0.000 0.960 89 R CB -0.304 30.011 30.300 0.023 0.000 0.856 89 R HN 0.349 nan 8.270 nan 0.000 0.436 90 E N -0.175 120.017 120.200 -0.013 0.000 2.160 90 E HA -0.205 4.144 4.350 -0.000 0.000 0.195 90 E C 1.672 178.213 176.600 -0.099 0.000 0.991 90 E CA 1.411 57.786 56.400 -0.042 0.000 0.810 90 E CB 0.060 29.739 29.700 -0.035 0.000 0.742 90 E HN 0.336 nan 8.360 nan 0.000 0.466 91 K N -0.521 119.778 120.400 -0.168 0.000 2.314 91 K HA 0.042 4.362 4.320 -0.000 0.000 0.198 91 K C 0.179 176.385 176.600 -0.657 0.000 1.045 91 K CA 0.530 56.570 56.287 -0.412 0.000 0.988 91 K CB 0.449 32.636 32.500 -0.521 0.000 0.783 91 K HN 0.093 nan 8.250 nan 0.000 0.484 92 H N 0.103 119.158 119.070 -0.025 0.000 2.991 92 H HA 0.118 4.674 4.556 -0.000 0.000 0.304 92 H C -2.155 173.152 175.328 -0.035 0.000 1.040 92 H CA -1.883 54.146 56.048 -0.031 0.000 1.410 92 H CB 1.562 31.301 29.762 -0.037 0.000 1.529 92 H HN -0.025 nan 8.280 nan 0.000 0.509 93 P HA -0.096 nan 4.420 nan 0.000 0.220 93 P C 1.249 178.549 177.300 0.001 0.000 1.152 93 P CA 1.085 64.192 63.100 0.011 0.000 0.812 93 P CB 0.401 32.098 31.700 -0.004 0.000 0.792 94 T N -4.048 110.506 114.554 -0.001 0.000 3.001 94 T HA 0.189 4.539 4.350 -0.000 0.000 0.251 94 T C 0.944 175.596 174.700 -0.079 0.000 1.040 94 T CA -0.362 61.716 62.100 -0.036 0.000 0.985 94 T CB -0.627 68.221 68.868 -0.032 0.000 1.011 94 T HN -0.018 nan 8.240 nan 0.000 0.509 95 I N 3.797 124.326 120.570 -0.068 0.000 2.598 95 I HA 0.255 4.425 4.170 -0.000 0.000 0.284 95 I C -2.540 173.467 176.117 -0.184 0.000 1.140 95 I CA -2.578 58.646 61.300 -0.127 0.000 1.420 95 I CB 1.039 38.966 38.000 -0.121 0.000 1.387 95 I HN -0.002 nan 8.210 nan 0.000 0.553 96 P HA 0.177 nan 4.420 nan 0.000 0.267 96 P C -0.982 176.166 177.300 -0.254 0.000 1.205 96 P CA 0.322 63.121 63.100 -0.503 0.000 0.765 96 P CB 0.397 31.446 31.700 -1.085 0.000 0.828 97 I N 2.943 123.428 120.570 -0.141 0.000 2.411 97 I HA 0.414 4.583 4.170 -0.000 0.000 0.284 97 I C 0.714 176.897 176.117 0.111 0.000 1.012 97 I CA -0.306 60.989 61.300 -0.008 0.000 1.119 97 I CB 1.741 39.730 38.000 -0.018 0.000 1.261 97 I HN 0.341 nan 8.210 nan 0.000 0.448 98 G N 6.898 115.818 108.800 0.199 0.000 2.400 98 G HA2 0.755 4.715 3.960 -0.000 0.000 0.333 98 G HA3 0.755 4.715 3.960 -0.000 0.000 0.333 98 G C -0.858 174.135 174.900 0.156 0.000 1.143 98 G CA -0.522 44.726 45.100 0.247 0.000 0.914 98 G HN 0.397 nan 8.290 nan 0.000 0.480 99 L N 1.856 123.154 121.223 0.126 0.000 2.325 99 L HA 0.470 4.810 4.340 -0.000 0.000 0.278 99 L C -0.448 176.483 176.870 0.102 0.000 1.023 99 L CA -1.054 53.842 54.840 0.093 0.000 0.811 99 L CB 2.096 44.196 42.059 0.069 0.000 1.249 99 L HN 0.192 nan 8.230 nan 0.000 0.431 100 L N 4.585 125.883 121.223 0.125 0.000 2.276 100 L HA 0.516 4.856 4.340 -0.000 0.000 0.286 100 L C -0.767 176.104 176.870 0.002 0.000 1.024 100 L CA -0.051 54.827 54.840 0.064 0.000 0.826 100 L CB 1.218 43.385 42.059 0.179 0.000 1.211 100 L HN 0.639 nan 8.230 nan 0.000 0.422 101 M N 4.272 123.796 119.600 -0.126 0.000 2.777 101 M HA 0.410 4.890 4.480 -0.000 0.000 0.307 101 M C -1.213 174.843 176.300 -0.407 0.000 1.228 101 M CA -0.590 54.608 55.300 -0.169 0.000 0.871 101 M CB 1.896 34.388 32.600 -0.180 0.000 1.721 101 M HN 0.331 nan 8.290 nan 0.000 0.487 102 Y N -0.697 119.398 120.300 -0.342 0.000 2.377 102 Y HA 0.487 5.037 4.550 -0.000 0.000 0.339 102 Y C 1.206 176.814 175.900 -0.486 0.000 1.011 102 Y CA -0.097 57.719 58.100 -0.473 0.000 1.093 102 Y CB 1.808 39.756 38.460 -0.853 0.000 1.201 102 Y HN 0.884 nan 8.280 nan 0.000 0.455 103 A N 2.500 125.164 122.820 -0.261 0.000 1.896 103 A HA -0.358 3.962 4.320 -0.000 0.000 0.220 103 A C 2.014 179.572 177.584 -0.043 0.000 1.206 103 A CA 2.716 54.655 52.037 -0.163 0.000 0.647 103 A CB -0.776 18.144 19.000 -0.134 0.000 0.828 103 A HN 0.931 nan 8.150 nan 0.000 0.455 104 N N -0.794 117.850 118.700 -0.094 0.000 2.104 104 N HA -0.132 4.608 4.740 -0.000 0.000 0.190 104 N C 1.383 176.917 175.510 0.040 0.000 1.024 104 N CA 1.420 54.501 53.050 0.051 0.000 0.853 104 N CB -0.323 38.242 38.487 0.131 0.000 1.008 104 N HN 0.288 nan 8.380 nan 0.000 0.424 105 L N -0.307 120.830 121.223 -0.144 0.000 2.191 105 L HA -0.039 4.300 4.340 -0.000 0.000 0.212 105 L C 1.943 178.698 176.870 -0.192 0.000 1.103 105 L CA 0.901 55.694 54.840 -0.080 0.000 0.769 105 L CB -0.441 41.556 42.059 -0.104 0.000 0.908 105 L HN 0.092 nan 8.230 nan 0.000 0.438 106 V N -1.982 117.713 119.914 -0.364 0.000 2.535 106 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 106 V C 2.071 178.123 176.094 -0.070 0.000 1.045 106 V CA 1.182 63.097 62.300 -0.640 0.000 1.058 106 V CB -0.515 31.005 31.823 -0.505 0.000 0.689 106 V HN 0.364 nan 8.190 nan 0.000 0.461 107 F N 1.640 121.568 119.950 -0.037 0.000 2.335 107 F HA -0.010 4.517 4.527 -0.000 0.000 0.296 107 F C 2.136 177.947 175.800 0.019 0.000 1.091 107 F CA 1.218 59.225 58.000 0.011 0.000 1.399 107 F CB -0.345 38.695 39.000 0.067 0.000 1.067 107 F HN 0.203 nan 8.300 nan 0.000 0.520 108 N N 1.074 119.835 118.700 0.101 0.000 2.103 108 N HA -0.341 4.399 4.740 -0.000 0.000 0.200 108 N C 0.664 176.116 175.510 -0.097 0.000 1.016 108 N CA 2.367 55.442 53.050 0.042 0.000 0.890 108 N CB -0.522 38.024 38.487 0.099 0.000 1.075 108 N HN 0.238 nan 8.380 nan 0.000 0.506 109 N N -0.438 118.217 118.700 -0.076 0.000 2.389 109 N HA 0.356 5.096 4.740 -0.000 0.000 0.260 109 N C -1.343 174.088 175.510 -0.132 0.000 1.191 109 N CA 0.618 53.612 53.050 -0.093 0.000 0.885 109 N CB 0.936 39.407 38.487 -0.027 0.000 1.162 109 N HN 0.501 nan 8.380 nan 0.000 0.512 110 G N 0.479 109.131 108.800 -0.248 0.000 3.421 110 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.686 110 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.686 110 G C 0.790 175.643 174.900 -0.078 0.000 1.056 110 G CA -0.620 44.352 45.100 -0.214 0.000 0.891 110 G HN 0.204 nan 8.290 nan 0.000 0.514 111 I N 1.054 121.578 120.570 -0.077 0.000 2.151 111 I HA -0.229 3.941 4.170 -0.000 0.000 0.243 111 I C 2.466 178.724 176.117 0.234 0.000 1.080 111 I CA 2.238 63.583 61.300 0.075 0.000 1.339 111 I CB -0.181 37.768 38.000 -0.086 0.000 1.039 111 I HN 0.739 nan 8.210 nan 0.000 0.409 112 D N 0.729 121.203 120.400 0.123 0.000 2.123 112 D HA -0.181 4.459 4.640 -0.000 0.000 0.196 112 D C 2.176 178.503 176.300 0.045 0.000 0.992 112 D CA 1.527 55.620 54.000 0.156 0.000 0.833 112 D CB 0.044 40.914 40.800 0.116 0.000 0.954 112 D HN 0.325 nan 8.370 nan 0.000 0.455 113 A N -0.463 122.359 122.820 0.003 0.000 1.940 113 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 113 A C 2.114 179.627 177.584 -0.118 0.000 1.176 113 A CA 1.211 53.202 52.037 -0.076 0.000 0.631 113 A CB -1.143 17.820 19.000 -0.061 0.000 0.814 113 A HN 0.456 nan 8.150 nan 0.000 0.446 114 F N -0.650 119.208 119.950 -0.153 0.000 2.102 114 F HA -0.196 4.330 4.527 -0.000 0.000 0.298 114 F C 2.073 177.699 175.800 -0.289 0.000 1.105 114 F CA 1.854 59.724 58.000 -0.216 0.000 1.239 114 F CB -0.429 38.455 39.000 -0.194 0.000 0.991 114 F HN 0.301 nan 8.300 nan 0.000 0.474 115 Y N 0.019 120.283 120.300 -0.060 0.000 2.352 115 Y HA -0.039 4.511 4.550 -0.000 0.000 0.292 115 Y C 2.504 178.116 175.900 -0.480 0.000 1.136 115 Y CA 0.990 58.990 58.100 -0.166 0.000 1.227 115 Y CB -1.069 37.423 38.460 0.052 0.000 0.991 115 Y HN 0.169 nan 8.280 nan 0.000 0.545 116 A N -0.019 122.426 122.820 -0.625 0.000 1.930 116 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 116 A C 2.176 179.555 177.584 -0.342 0.000 1.175 116 A CA 1.698 53.358 52.037 -0.629 0.000 0.627 116 A CB -0.448 18.278 19.000 -0.456 0.000 0.815 116 A HN 0.301 nan 8.150 nan 0.000 0.443 117 R N -0.330 119.907 120.500 -0.438 0.000 2.115 117 R HA -0.046 4.294 4.340 -0.000 0.000 0.226 117 R C 1.904 177.945 176.300 -0.432 0.000 1.100 117 R CA 1.918 57.696 56.100 -0.536 0.000 0.980 117 R CB -1.425 28.338 30.300 -0.895 0.000 0.875 117 R HN 0.526 nan 8.270 nan 0.000 0.445 118 C N 0.228 119.304 119.300 -0.374 0.000 2.453 118 C HA -0.036 4.424 4.460 -0.000 0.000 0.277 118 C C 2.476 177.453 174.990 -0.022 0.000 1.262 118 C CA 1.092 60.044 59.018 -0.110 0.000 1.718 118 C CB -0.758 26.899 27.740 -0.138 0.000 2.031 118 C HN 0.666 nan 8.230 nan 0.000 0.480 119 E N 0.737 120.925 120.200 -0.020 0.000 2.085 119 E HA -0.316 4.034 4.350 -0.000 0.000 0.194 119 E C 2.214 178.820 176.600 0.011 0.000 0.994 119 E CA 1.579 58.003 56.400 0.041 0.000 0.801 119 E CB -0.341 29.421 29.700 0.103 0.000 0.743 119 E HN 0.744 nan 8.360 nan 0.000 0.453 120 Q N 0.517 120.294 119.800 -0.038 0.000 2.124 120 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 120 Q C 2.141 178.130 176.000 -0.017 0.000 0.977 120 Q CA 2.211 57.991 55.803 -0.038 0.000 0.850 120 Q CB -0.051 28.637 28.738 -0.084 0.000 0.901 120 Q HN 0.380 nan 8.270 nan 0.000 0.429 121 V N -3.691 116.221 119.914 -0.002 0.000 3.306 121 V HA 0.364 4.484 4.120 -0.000 0.000 0.264 121 V C 1.205 177.322 176.094 0.039 0.000 1.149 121 V CA 0.848 63.172 62.300 0.040 0.000 1.143 121 V CB -0.054 31.844 31.823 0.124 0.000 0.767 121 V HN 0.485 nan 8.190 nan 0.000 0.476 122 G N -0.227 108.593 108.800 0.034 0.000 2.138 122 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.193 122 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.193 122 G C -0.020 174.902 174.900 0.036 0.000 0.998 122 G CA -0.087 45.031 45.100 0.031 0.000 0.668 122 G HN 0.644 nan 8.290 nan 0.000 0.516 123 V N 0.915 120.861 119.914 0.052 0.000 2.843 123 V HA 0.238 4.357 4.120 -0.000 0.000 0.305 123 V C 1.182 177.330 176.094 0.091 0.000 1.065 123 V CA 0.809 63.146 62.300 0.063 0.000 1.116 123 V CB 1.348 33.212 31.823 0.069 0.000 0.968 123 V HN 0.338 nan 8.190 nan 0.000 0.487 124 D N 1.180 121.647 120.400 0.112 0.000 2.379 124 D HA 0.105 4.745 4.640 -0.000 0.000 0.218 124 D C 0.667 177.150 176.300 0.305 0.000 1.006 124 D CA 0.814 54.921 54.000 0.179 0.000 0.893 124 D CB 0.888 41.724 40.800 0.060 0.000 1.019 124 D HN 0.681 nan 8.370 nan 0.000 0.503 125 S N -0.518 115.355 115.700 0.288 0.000 2.596 125 S HA 0.640 5.109 4.470 -0.000 0.000 0.270 125 S C -1.012 173.680 174.600 0.154 0.000 1.155 125 S CA -0.764 57.558 58.200 0.202 0.000 0.827 125 S CB 2.705 65.971 63.200 0.109 0.000 1.130 125 S HN -0.158 nan 8.310 nan 0.000 0.467 126 V N 1.482 121.460 119.914 0.108 0.000 2.668 126 V HA 0.547 4.667 4.120 -0.000 0.000 0.304 126 V C -1.180 174.891 176.094 -0.039 0.000 1.071 126 V CA -0.608 61.760 62.300 0.112 0.000 0.894 126 V CB 1.703 33.699 31.823 0.289 0.000 1.008 126 V HN 0.937 nan 8.190 nan 0.000 0.425 127 L N 5.642 126.811 121.223 -0.090 0.000 2.319 127 L HA 0.657 4.997 4.340 -0.000 0.000 0.281 127 L C -0.926 175.802 176.870 -0.237 0.000 1.005 127 L CA -0.578 54.134 54.840 -0.213 0.000 0.828 127 L CB 1.652 43.603 42.059 -0.180 0.000 1.227 127 L HN 0.508 nan 8.230 nan 0.000 0.415 128 V N 5.958 125.692 119.914 -0.300 0.000 2.339 128 V HA 0.200 4.320 4.120 -0.000 0.000 0.261 128 V C 1.329 177.180 176.094 -0.405 0.000 1.058 128 V CA 0.267 62.341 62.300 -0.377 0.000 0.897 128 V CB 0.678 32.206 31.823 -0.492 0.000 1.052 128 V HN 1.005 nan 8.190 nan 0.000 0.480 129 A N 4.360 126.875 122.820 -0.507 0.000 1.958 129 A HA -0.192 4.128 4.320 -0.000 0.000 0.221 129 A C 1.527 178.897 177.584 -0.357 0.000 1.178 129 A CA 2.114 53.847 52.037 -0.506 0.000 0.642 129 A CB -0.256 18.262 19.000 -0.803 0.000 0.816 129 A HN 0.918 nan 8.150 nan 0.000 0.453 130 D N -1.208 118.986 120.400 -0.343 0.000 2.525 130 D HA 0.266 4.905 4.640 -0.000 0.000 0.229 130 D C -0.422 175.767 176.300 -0.184 0.000 1.202 130 D CA -0.194 53.702 54.000 -0.174 0.000 0.828 130 D CB -0.201 40.577 40.800 -0.037 0.000 1.008 130 D HN 0.066 nan 8.370 nan 0.000 0.493 131 V N 2.840 122.608 119.914 -0.243 0.000 2.325 131 V HA 0.310 4.430 4.120 -0.000 0.000 0.280 131 V C -2.023 174.025 176.094 -0.076 0.000 1.016 131 V CA -1.344 60.812 62.300 -0.241 0.000 0.818 131 V CB 1.606 33.096 31.823 -0.555 0.000 1.019 131 V HN 0.114 nan 8.190 nan 0.000 0.434 132 P HA 0.140 nan 4.420 nan 0.000 0.274 132 P C 1.298 178.603 177.300 0.007 0.000 1.256 132 P CA -0.115 62.986 63.100 0.003 0.000 0.795 132 P CB 1.423 33.115 31.700 -0.014 0.000 1.038 133 V N -1.140 118.739 119.914 -0.058 0.000 2.469 133 V HA -0.250 3.870 4.120 -0.000 0.000 0.251 133 V C 1.901 177.968 176.094 -0.044 0.000 1.064 133 V CA 1.933 64.129 62.300 -0.174 0.000 1.066 133 V CB -1.780 29.915 31.823 -0.213 0.000 0.667 133 V HN 0.380 nan 8.190 nan 0.000 0.461 134 E N 0.577 120.771 120.200 -0.011 0.000 2.265 134 E HA -0.088 4.262 4.350 -0.000 0.000 0.196 134 E C 1.963 178.571 176.600 0.013 0.000 0.996 134 E CA 1.268 57.674 56.400 0.010 0.000 0.832 134 E CB -0.138 29.564 29.700 0.004 0.000 0.756 134 E HN 0.709 nan 8.360 nan 0.000 0.491 135 E N -0.733 119.481 120.200 0.022 0.000 2.538 135 E HA 0.081 4.431 4.350 -0.000 0.000 0.207 135 E C 1.107 177.797 176.600 0.149 0.000 1.002 135 E CA 0.259 56.698 56.400 0.064 0.000 0.952 135 E CB 0.819 30.549 29.700 0.051 0.000 1.031 135 E HN 0.215 nan 8.360 nan 0.000 0.476 136 S N 0.208 115.971 115.700 0.106 0.000 2.489 136 S HA 0.074 4.544 4.470 -0.000 0.000 0.228 136 S C 2.153 176.863 174.600 0.184 0.000 0.995 136 S CA 0.553 58.889 58.200 0.227 0.000 0.934 136 S CB 0.103 63.452 63.200 0.248 0.000 0.771 136 S HN 0.190 nan 8.310 nan 0.000 0.522 137 A N 3.630 126.455 122.820 0.008 0.000 1.894 137 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 137 A C 0.173 177.747 177.584 -0.017 0.000 1.237 137 A CA 2.212 54.210 52.037 -0.064 0.000 0.660 137 A CB -2.120 16.841 19.000 -0.064 0.000 0.835 137 A HN 0.561 nan 8.150 nan 0.000 0.461 138 P HA -0.116 nan 4.420 nan 0.000 0.216 138 P C 1.058 178.247 177.300 -0.186 0.000 1.150 138 P CA 1.234 64.257 63.100 -0.128 0.000 0.837 138 P CB -0.180 31.385 31.700 -0.226 0.000 0.786 139 F N 0.509 120.465 119.950 0.009 0.000 2.074 139 F HA -0.088 4.439 4.527 -0.000 0.000 0.293 139 F C 2.638 178.310 175.800 -0.212 0.000 1.116 139 F CA 1.165 59.155 58.000 -0.018 0.000 1.212 139 F CB -1.122 37.935 39.000 0.095 0.000 0.998 139 F HN -0.186 nan 8.300 nan 0.000 0.471 140 R N 0.737 121.301 120.500 0.107 0.000 2.120 140 R HA -0.185 4.155 4.340 -0.000 0.000 0.234 140 R C 1.805 178.046 176.300 -0.097 0.000 1.123 140 R CA 1.699 57.802 56.100 0.004 0.000 0.975 140 R CB -1.107 29.266 30.300 0.122 0.000 0.866 140 R HN 0.361 nan 8.270 nan 0.000 0.446 141 Q N 1.005 120.747 119.800 -0.097 0.000 2.050 141 Q HA -0.057 4.283 4.340 -0.000 0.000 0.202 141 Q C 2.418 178.337 176.000 -0.134 0.000 0.980 141 Q CA 1.928 57.672 55.803 -0.099 0.000 0.840 141 Q CB -0.190 28.499 28.738 -0.081 0.000 0.898 141 Q HN 0.536 nan 8.270 nan 0.000 0.424 142 A N 0.934 123.639 122.820 -0.192 0.000 1.902 142 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 142 A C 2.280 179.704 177.584 -0.267 0.000 1.181 142 A CA 1.618 53.557 52.037 -0.162 0.000 0.623 142 A CB -0.908 18.010 19.000 -0.138 0.000 0.818 142 A HN 0.410 nan 8.150 nan 0.000 0.443 143 A N -0.566 121.839 122.820 -0.693 0.000 1.883 143 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 143 A C 2.005 179.542 177.584 -0.079 0.000 1.186 143 A CA 1.783 53.531 52.037 -0.482 0.000 0.624 143 A CB -0.559 18.198 19.000 -0.405 0.000 0.822 143 A HN 0.392 nan 8.150 nan 0.000 0.444 144 L N -0.281 120.889 121.223 -0.088 0.000 2.046 144 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 144 L C 2.557 179.394 176.870 -0.055 0.000 1.077 144 L CA 1.738 56.557 54.840 -0.035 0.000 0.747 144 L CB -0.900 41.139 42.059 -0.033 0.000 0.896 144 L HN 0.339 nan 8.230 nan 0.000 0.432 145 R N -1.162 119.269 120.500 -0.115 0.000 2.200 145 R HA -0.145 4.195 4.340 -0.000 0.000 0.234 145 R C 0.788 176.845 176.300 -0.405 0.000 1.127 145 R CA 1.118 57.065 56.100 -0.255 0.000 0.989 145 R CB -0.334 29.763 30.300 -0.339 0.000 0.869 145 R HN 0.528 nan 8.270 nan 0.000 0.459 146 H N -0.370 118.713 119.070 0.021 0.000 2.486 146 H HA 0.238 4.794 4.556 -0.000 0.000 0.284 146 H C -0.312 175.056 175.328 0.065 0.000 1.103 146 H CA -0.437 55.643 56.048 0.054 0.000 1.089 146 H CB 0.285 30.107 29.762 0.100 0.000 1.603 146 H HN 0.100 nan 8.280 nan 0.000 0.557 147 N N 0.992 119.752 118.700 0.100 0.000 2.735 147 N HA -0.157 4.582 4.740 -0.000 0.000 0.248 147 N C -0.855 174.737 175.510 0.136 0.000 1.083 147 N CA 0.588 53.697 53.050 0.097 0.000 0.703 147 N CB -0.946 37.591 38.487 0.083 0.000 1.005 147 N HN 0.346 nan 8.380 nan 0.000 0.550 148 I N 0.326 120.993 120.570 0.161 0.000 2.412 148 I HA 0.423 4.593 4.170 -0.000 0.000 0.296 148 I C 0.885 177.083 176.117 0.137 0.000 0.987 148 I CA -1.177 60.242 61.300 0.197 0.000 1.180 148 I CB 1.496 39.697 38.000 0.335 0.000 1.340 148 I HN 0.071 nan 8.210 nan 0.000 0.455 149 A N 9.093 131.991 122.820 0.130 0.000 2.347 149 A HA 0.552 4.872 4.320 -0.000 0.000 0.287 149 A C -2.295 175.265 177.584 -0.041 0.000 1.199 149 A CA -1.198 50.862 52.037 0.038 0.000 0.851 149 A CB -0.280 18.721 19.000 0.001 0.000 1.118 149 A HN 0.424 nan 8.150 nan 0.000 0.525 150 P HA 0.242 nan 4.420 nan 0.000 0.287 150 P C -0.608 176.404 177.300 -0.480 0.000 1.307 150 P CA 0.013 62.965 63.100 -0.248 0.000 0.777 150 P CB 0.822 32.428 31.700 -0.158 0.000 0.883 151 I N 4.790 125.018 120.570 -0.571 0.000 2.396 151 I HA 0.363 4.533 4.170 -0.000 0.000 0.292 151 I C 0.419 176.105 176.117 -0.719 0.000 0.999 151 I CA -0.419 60.549 61.300 -0.553 0.000 1.310 151 I CB 0.060 37.770 38.000 -0.484 0.000 1.404 151 I HN 0.222 nan 8.210 nan 0.000 0.496 152 F N 5.104 125.029 119.950 -0.043 0.000 2.563 152 F HA 0.519 5.046 4.527 -0.000 0.000 0.316 152 F C 0.353 176.173 175.800 0.034 0.000 1.076 152 F CA -0.718 57.275 58.000 -0.012 0.000 0.921 152 F CB 1.567 40.580 39.000 0.022 0.000 1.209 152 F HN 0.166 nan 8.300 nan 0.000 0.462 153 I N 2.259 122.948 120.570 0.198 0.000 2.395 153 I HA 0.170 4.340 4.170 -0.000 0.000 0.289 153 I C -0.518 175.686 176.117 0.146 0.000 1.023 153 I CA -0.367 61.015 61.300 0.137 0.000 1.350 153 I CB 1.029 39.010 38.000 -0.031 0.000 1.409 153 I HN 0.534 nan 8.210 nan 0.000 0.507 154 C N 10.106 129.504 119.300 0.163 0.000 2.206 154 C HA 0.482 4.942 4.460 -0.000 0.000 0.324 154 C C -1.769 173.281 174.990 0.101 0.000 1.120 154 C CA -2.000 57.086 59.018 0.113 0.000 1.546 154 C CB -0.253 27.552 27.740 0.107 0.000 2.023 154 C HN 0.535 nan 8.230 nan 0.000 0.448 155 P HA 0.252 nan 4.420 nan 0.000 0.274 155 P C -2.139 175.195 177.300 0.057 0.000 1.256 155 P CA -0.794 62.342 63.100 0.060 0.000 0.795 155 P CB 0.574 32.296 31.700 0.037 0.000 1.038 156 P HA -0.102 nan 4.420 nan 0.000 0.218 156 P C 0.826 178.153 177.300 0.045 0.000 1.152 156 P CA 1.373 64.503 63.100 0.050 0.000 0.826 156 P CB -0.270 31.457 31.700 0.045 0.000 0.790 157 N N 0.451 119.172 118.700 0.036 0.000 2.471 157 N HA 0.093 4.833 4.740 -0.000 0.000 0.205 157 N C 0.340 175.868 175.510 0.030 0.000 1.251 157 N CA -0.131 52.937 53.050 0.030 0.000 0.843 157 N CB -0.761 37.740 38.487 0.022 0.000 1.044 157 N HN 0.025 nan 8.380 nan 0.000 0.461 158 A N 0.788 123.630 122.820 0.037 0.000 2.351 158 A HA 0.340 4.659 4.320 -0.000 0.000 0.257 158 A C 0.367 177.976 177.584 0.042 0.000 1.087 158 A CA -0.499 51.558 52.037 0.033 0.000 0.798 158 A CB 0.422 19.445 19.000 0.038 0.000 1.033 158 A HN 0.577 nan 8.150 nan 0.000 0.488 159 D N -0.063 120.355 120.400 0.030 0.000 2.525 159 D HA 0.178 4.818 4.640 -0.000 0.000 0.249 159 D C 0.182 176.505 176.300 0.039 0.000 1.072 159 D CA -0.281 53.742 54.000 0.040 0.000 1.067 159 D CB 0.827 41.639 40.800 0.021 0.000 1.282 159 D HN 0.389 nan 8.370 nan 0.000 0.587 160 D N -0.438 119.994 120.400 0.053 0.000 2.133 160 D HA -0.200 4.440 4.640 -0.000 0.000 0.195 160 D C 1.283 177.558 176.300 -0.043 0.000 0.997 160 D CA 1.533 55.564 54.000 0.052 0.000 0.840 160 D CB 0.086 40.929 40.800 0.072 0.000 0.947 160 D HN 0.290 nan 8.370 nan 0.000 0.452 161 D N -0.344 120.020 120.400 -0.059 0.000 2.144 161 D HA -0.147 4.493 4.640 -0.000 0.000 0.199 161 D C 2.124 178.343 176.300 -0.136 0.000 0.984 161 D CA 0.530 54.463 54.000 -0.111 0.000 0.834 161 D CB -0.211 40.541 40.800 -0.080 0.000 0.955 161 D HN 0.254 nan 8.370 nan 0.000 0.465 162 L N 0.783 121.953 121.223 -0.088 0.000 2.056 162 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 162 L C 2.095 178.903 176.870 -0.103 0.000 1.078 162 L CA 1.225 56.010 54.840 -0.092 0.000 0.749 162 L CB -0.605 41.429 42.059 -0.043 0.000 0.901 162 L HN -0.095 nan 8.230 nan 0.000 0.433 163 L N -0.321 120.868 121.223 -0.056 0.000 2.042 163 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 163 L C 2.731 179.537 176.870 -0.107 0.000 1.076 163 L CA 1.704 56.540 54.840 -0.007 0.000 0.749 163 L CB -0.865 41.265 42.059 0.118 0.000 0.893 163 L HN 0.253 nan 8.230 nan 0.000 0.432 164 R N -1.270 119.046 120.500 -0.305 0.000 2.092 164 R HA -0.145 4.195 4.340 -0.000 0.000 0.231 164 R C 2.261 178.317 176.300 -0.407 0.000 1.119 164 R CA 1.152 56.953 56.100 -0.499 0.000 0.970 164 R CB -0.270 29.691 30.300 -0.565 0.000 0.864 164 R HN 0.508 nan 8.270 nan 0.000 0.440 165 Q N 0.013 119.562 119.800 -0.418 0.000 2.046 165 Q HA -0.105 4.235 4.340 -0.000 0.000 0.200 165 Q C 2.233 177.892 176.000 -0.568 0.000 0.975 165 Q CA 1.440 56.835 55.803 -0.679 0.000 0.836 165 Q CB 0.029 28.433 28.738 -0.557 0.000 0.896 165 Q HN 0.156 nan 8.270 nan 0.000 0.428 166 V N 1.121 120.862 119.914 -0.288 0.000 2.392 166 V HA -0.308 3.812 4.120 -0.000 0.000 0.249 166 V C 2.255 178.334 176.094 -0.025 0.000 1.059 166 V CA 1.883 64.113 62.300 -0.117 0.000 1.051 166 V CB -0.988 30.831 31.823 -0.007 0.000 0.658 166 V HN 0.394 nan 8.190 nan 0.000 0.455 167 A N 0.495 123.282 122.820 -0.056 0.000 1.930 167 A HA -0.179 4.140 4.320 -0.000 0.000 0.217 167 A C 2.497 180.084 177.584 0.005 0.000 1.175 167 A CA 2.219 54.267 52.037 0.020 0.000 0.627 167 A CB -0.556 18.495 19.000 0.084 0.000 0.815 167 A HN 0.689 nan 8.150 nan 0.000 0.443 168 S N -2.268 113.367 115.700 -0.109 0.000 2.478 168 S HA 0.024 4.493 4.470 -0.000 0.000 0.222 168 S C 1.748 176.419 174.600 0.119 0.000 1.008 168 S CA 0.601 58.772 58.200 -0.049 0.000 0.928 168 S CB -0.496 62.617 63.200 -0.145 0.000 0.781 168 S HN 0.459 nan 8.310 nan 0.000 0.518 169 Y N 2.735 123.027 120.300 -0.013 0.000 2.397 169 Y HA 0.409 4.959 4.550 0.000 0.000 0.292 169 Y C 1.862 177.923 175.900 0.269 0.000 1.115 169 Y CA -0.727 57.398 58.100 0.041 0.000 1.208 169 Y CB -1.195 37.133 38.460 -0.220 0.000 1.046 169 Y HN 0.373 nan 8.280 nan 0.000 0.552 170 G N 0.418 109.488 108.800 0.449 0.000 2.539 170 G HA2 0.479 4.438 3.960 -0.000 0.000 0.258 170 G HA3 0.479 4.438 3.960 -0.000 0.000 0.258 170 G C -0.579 174.416 174.900 0.159 0.000 1.202 170 G CA -0.205 45.130 45.100 0.392 0.000 0.851 170 G HN 0.036 nan 8.290 nan 0.000 0.556 171 R N -1.407 119.116 120.500 0.039 0.000 2.855 171 R HA 0.683 5.023 4.340 -0.000 0.000 0.266 171 R C 1.008 177.226 176.300 -0.136 0.000 1.034 171 R CA 0.534 56.631 56.100 -0.006 0.000 0.944 171 R CB 1.353 31.666 30.300 0.022 0.000 1.219 171 R HN 1.257 nan 8.270 nan 0.000 0.474 172 G N 0.264 109.009 108.800 -0.090 0.000 5.431 172 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.322 172 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.322 172 G C -0.746 174.078 174.900 -0.127 0.000 1.370 172 G CA 1.304 46.245 45.100 -0.265 0.000 0.963 172 G HN 0.948 nan 8.290 nan 0.000 0.797 173 Y N -1.499 118.655 120.300 -0.244 0.000 2.592 173 Y HA 0.715 5.265 4.550 -0.000 0.000 0.334 173 Y C -0.411 175.452 175.900 -0.061 0.000 1.136 173 Y CA -0.705 57.310 58.100 -0.142 0.000 1.042 173 Y CB 0.606 39.036 38.460 -0.050 0.000 1.325 173 Y HN 0.315 nan 8.280 nan 0.000 0.457 174 T N 2.998 117.680 114.554 0.213 0.000 2.743 174 T HA 0.153 4.503 4.350 -0.000 0.000 0.293 174 T C -1.308 173.583 174.700 0.319 0.000 0.945 174 T CA -0.147 62.071 62.100 0.196 0.000 1.030 174 T CB -0.029 68.910 68.868 0.118 0.000 0.912 174 T HN 0.564 nan 8.240 nan 0.000 0.483 175 Y N 4.774 125.200 120.300 0.210 0.000 2.613 175 Y HA 0.417 4.966 4.550 -0.000 0.000 0.354 175 Y C -0.382 175.587 175.900 0.116 0.000 1.063 175 Y CA -1.452 56.775 58.100 0.211 0.000 1.384 175 Y CB -0.117 38.447 38.460 0.173 0.000 1.199 175 Y HN 0.466 nan 8.280 nan 0.000 0.517 176 L N 6.636 127.960 121.223 0.169 0.000 2.292 176 L HA 0.439 4.779 4.340 -0.000 0.000 0.284 176 L C -0.967 176.001 176.870 0.164 0.000 1.065 176 L CA -0.054 54.872 54.840 0.145 0.000 0.806 176 L CB 0.538 42.627 42.059 0.050 0.000 1.175 176 L HN 0.621 nan 8.230 nan 0.000 0.431 195 H N 1.418 120.477 119.070 -0.018 0.000 2.333 195 H HA 0.190 4.745 4.556 -0.001 0.000 0.302 195 H C 2.314 177.627 175.328 -0.025 0.000 1.075 195 H CA 2.026 58.060 56.048 -0.023 0.000 1.348 195 H CB -0.284 29.472 29.762 -0.011 0.000 1.393 195 H HN 0.478 nan 8.280 nan 0.000 0.509 196 L N -0.091 121.083 121.223 -0.083 0.000 2.012 196 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 196 L C 2.507 179.297 176.870 -0.134 0.000 1.073 196 L CA 1.543 56.308 54.840 -0.124 0.000 0.748 196 L CB -0.453 41.602 42.059 -0.007 0.000 0.891 196 L HN 0.356 nan 8.230 nan 0.000 0.431 197 I N -0.318 120.199 120.570 -0.087 0.000 2.142 197 I HA -0.295 3.875 4.170 -0.000 0.000 0.240 197 I C 2.457 178.494 176.117 -0.134 0.000 1.078 197 I CA 1.482 62.730 61.300 -0.087 0.000 1.343 197 I CB -0.413 37.553 38.000 -0.057 0.000 1.046 197 I HN 0.297 nan 8.210 nan 0.000 0.405 198 E N 0.748 120.859 120.200 -0.150 0.000 2.085 198 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 198 E C 2.123 178.555 176.600 -0.280 0.000 0.994 198 E CA 1.258 57.551 56.400 -0.178 0.000 0.801 198 E CB -0.035 29.585 29.700 -0.132 0.000 0.743 198 E HN 0.196 nan 8.360 nan 0.000 0.453 199 K N 0.794 120.971 120.400 -0.371 0.000 2.057 199 K HA -0.076 4.244 4.320 -0.000 0.000 0.207 199 K C 1.920 178.241 176.600 -0.464 0.000 1.049 199 K CA 0.844 56.825 56.287 -0.509 0.000 0.931 199 K CB -0.222 31.991 32.500 -0.479 0.000 0.714 199 K HN 0.063 nan 8.250 nan 0.000 0.440 200 L N 0.311 121.405 121.223 -0.215 0.000 2.083 200 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 200 L C 2.058 178.850 176.870 -0.130 0.000 1.083 200 L CA 1.416 56.207 54.840 -0.082 0.000 0.752 200 L CB -0.264 41.770 42.059 -0.042 0.000 0.899 200 L HN 0.132 nan 8.230 nan 0.000 0.433 201 K N -0.375 119.907 120.400 -0.197 0.000 2.155 201 K HA -0.184 4.136 4.320 -0.000 0.000 0.203 201 K C 1.985 178.390 176.600 -0.326 0.000 1.052 201 K CA 0.891 57.046 56.287 -0.220 0.000 0.948 201 K CB -0.034 32.350 32.500 -0.193 0.000 0.728 201 K HN 0.292 nan 8.250 nan 0.000 0.448 202 E N 0.222 120.182 120.200 -0.400 0.000 2.150 202 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 202 E C 0.590 176.996 176.600 -0.324 0.000 0.985 202 E CA 1.039 57.163 56.400 -0.460 0.000 0.814 202 E CB 0.157 29.471 29.700 -0.643 0.000 0.752 202 E HN 0.322 nan 8.360 nan 0.000 0.466 203 Y N -0.384 119.895 120.300 -0.036 0.000 2.532 203 Y HA 0.158 4.708 4.550 0.000 0.000 0.283 203 Y C -0.282 175.744 175.900 0.210 0.000 1.181 203 Y CA 0.194 58.353 58.100 0.099 0.000 1.256 203 Y CB -0.526 37.942 38.460 0.013 0.000 1.112 203 Y HN 0.126 nan 8.280 nan 0.000 0.521 204 H N -1.620 117.483 119.070 0.056 0.000 2.791 204 H HA -0.114 4.442 4.556 -0.000 0.000 0.302 204 H C 0.739 176.086 175.328 0.031 0.000 1.198 204 H CA -0.145 55.919 56.048 0.028 0.000 1.145 204 H CB -1.533 28.250 29.762 0.034 0.000 1.385 204 H HN 0.408 nan 8.280 nan 0.000 0.409 205 A N 0.220 123.101 122.820 0.102 0.000 2.366 205 A HA 0.695 5.015 4.320 -0.000 0.000 0.249 205 A C 1.088 178.686 177.584 0.024 0.000 1.084 205 A CA -0.032 52.050 52.037 0.075 0.000 0.794 205 A CB 0.345 19.384 19.000 0.066 0.000 1.034 205 A HN 0.856 nan 8.150 nan 0.000 0.491 206 A N 1.895 124.728 122.820 0.023 0.000 2.507 206 A HA 0.488 4.808 4.320 -0.000 0.000 0.235 206 A C -2.214 175.311 177.584 -0.099 0.000 1.070 206 A CA -0.854 51.166 52.037 -0.027 0.000 0.768 206 A CB -0.894 18.100 19.000 -0.010 0.000 1.011 206 A HN 0.631 nan 8.150 nan 0.000 0.502 207 P HA 0.166 nan 4.420 nan 0.000 0.261 207 P C -0.409 176.755 177.300 -0.228 0.000 1.173 207 P CA 0.822 63.678 63.100 -0.406 0.000 0.760 207 P CB 0.405 31.455 31.700 -1.083 0.000 0.783 208 A N 3.920 126.653 122.820 -0.145 0.000 2.331 208 A HA 0.466 4.786 4.320 -0.000 0.000 0.283 208 A C -0.703 176.836 177.584 -0.074 0.000 1.142 208 A CA -0.124 51.879 52.037 -0.056 0.000 0.812 208 A CB -0.195 18.781 19.000 -0.040 0.000 1.074 208 A HN 0.432 nan 8.150 nan 0.000 0.497 209 L N 2.355 123.530 121.223 -0.081 0.000 2.319 209 L HA 0.317 4.656 4.340 -0.000 0.000 0.281 209 L C 0.125 176.870 176.870 -0.208 0.000 1.005 209 L CA -0.128 54.601 54.840 -0.186 0.000 0.828 209 L CB 1.628 43.437 42.059 -0.417 0.000 1.227 209 L HN 0.703 nan 8.230 nan 0.000 0.415 210 Q N 2.004 121.723 119.800 -0.134 0.000 2.289 210 Q HA 0.451 4.791 4.340 -0.000 0.000 0.273 210 Q C 0.081 175.989 176.000 -0.153 0.000 1.029 210 Q CA 0.246 55.990 55.803 -0.099 0.000 0.896 210 Q CB 1.332 30.049 28.738 -0.034 0.000 1.182 210 Q HN 0.834 nan 8.270 nan 0.000 0.385 211 G N 0.757 109.474 108.800 -0.138 0.000 3.013 211 G HA2 0.749 4.709 3.960 -0.000 0.000 0.278 211 G HA3 0.749 4.709 3.960 -0.000 0.000 0.278 211 G C -0.838 174.105 174.900 0.071 0.000 1.353 211 G CA 0.010 45.053 45.100 -0.096 0.000 1.043 211 G HN 0.981 nan 8.290 nan 0.000 0.523 212 F N -1.756 118.270 119.950 0.127 0.000 2.089 212 F HA 0.361 4.888 4.527 -0.000 0.000 0.456 212 F C 1.951 177.801 175.800 0.083 0.000 1.218 212 F CA 0.800 58.865 58.000 0.109 0.000 1.470 212 F CB -1.117 37.948 39.000 0.108 0.000 2.344 212 F HN 2.738 nan 8.300 nan 0.000 0.727 213 G N 1.096 109.945 108.800 0.082 0.000 2.220 213 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.269 213 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.269 213 G C 0.228 175.187 174.900 0.098 0.000 0.977 213 G CA 0.302 45.449 45.100 0.078 0.000 0.634 213 G HN 2.459 nan 8.290 nan 0.000 0.539 214 I N 2.633 123.273 120.570 0.115 0.000 2.573 214 I HA 0.261 4.431 4.170 -0.000 0.000 0.295 214 I C 1.347 177.604 176.117 0.233 0.000 1.141 214 I CA 1.482 62.874 61.300 0.152 0.000 1.364 214 I CB -0.204 37.889 38.000 0.156 0.000 1.447 214 I HN 0.466 nan 8.210 nan 0.000 0.571 215 S N 2.347 118.185 115.700 0.230 0.000 2.820 215 S HA 0.183 4.653 4.470 -0.000 0.000 0.265 215 S C 0.279 175.111 174.600 0.386 0.000 1.043 215 S CA -0.348 58.063 58.200 0.352 0.000 1.245 215 S CB 0.262 63.576 63.200 0.190 0.000 1.187 215 S HN 0.562 nan 8.310 nan 0.000 0.673 216 S N 0.238 116.054 115.700 0.193 0.000 2.546 216 S HA 0.699 5.168 4.470 -0.000 0.000 0.274 216 S C -2.786 171.795 174.600 -0.031 0.000 1.121 216 S CA -1.231 57.031 58.200 0.104 0.000 0.887 216 S CB 1.747 64.997 63.200 0.083 0.000 1.094 216 S HN -0.134 nan 8.310 nan 0.000 0.474 217 P HA -0.236 nan 4.420 nan 0.000 0.216 217 P C 1.472 178.721 177.300 -0.086 0.000 1.157 217 P CA 2.053 65.061 63.100 -0.154 0.000 0.880 217 P CB -0.082 31.534 31.700 -0.140 0.000 0.791 218 E N -0.050 120.123 120.200 -0.044 0.000 2.267 218 E HA -0.253 4.097 4.350 -0.000 0.000 0.197 218 E C 1.823 178.415 176.600 -0.013 0.000 0.998 218 E CA 1.049 57.435 56.400 -0.025 0.000 0.830 218 E CB -0.826 28.868 29.700 -0.010 0.000 0.751 218 E HN 0.374 nan 8.360 nan 0.000 0.491 219 Q N 0.608 120.405 119.800 -0.004 0.000 2.172 219 Q HA -0.057 4.283 4.340 -0.000 0.000 0.200 219 Q C 2.391 178.397 176.000 0.010 0.000 0.964 219 Q CA 1.335 57.147 55.803 0.015 0.000 0.855 219 Q CB 0.211 28.973 28.738 0.041 0.000 0.918 219 Q HN 0.220 nan 8.270 nan 0.000 0.444 220 V N 1.020 120.927 119.914 -0.012 0.000 2.307 220 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 220 V C 2.428 178.516 176.094 -0.011 0.000 1.045 220 V CA 2.035 64.330 62.300 -0.007 0.000 1.024 220 V CB -0.765 31.017 31.823 -0.069 0.000 0.651 220 V HN 0.451 nan 8.190 nan 0.000 0.449 221 S N 1.260 116.944 115.700 -0.026 0.000 2.383 221 S HA -0.114 4.356 4.470 -0.000 0.000 0.227 221 S C 2.109 176.704 174.600 -0.009 0.000 1.026 221 S CA 1.246 59.434 58.200 -0.020 0.000 0.981 221 S CB -0.562 62.622 63.200 -0.027 0.000 0.818 221 S HN 0.561 nan 8.310 nan 0.000 0.472 222 A N 2.144 124.960 122.820 -0.005 0.000 1.933 222 A HA 0.301 4.621 4.320 -0.000 0.000 0.218 222 A C 2.523 180.109 177.584 0.002 0.000 1.175 222 A CA 1.707 53.744 52.037 0.000 0.000 0.628 222 A CB -1.428 17.574 19.000 0.004 0.000 0.814 222 A HN 0.832 nan 8.150 nan 0.000 0.444 223 A N -0.498 122.325 122.820 0.005 0.000 1.873 223 A HA 0.005 4.325 4.320 -0.000 0.000 0.215 223 A C 2.200 179.784 177.584 0.001 0.000 1.186 223 A CA 1.766 53.806 52.037 0.004 0.000 0.616 223 A CB -0.947 18.058 19.000 0.009 0.000 0.823 223 A HN 0.416 nan 8.150 nan 0.000 0.442 224 V N 0.077 119.993 119.914 0.004 0.000 2.407 224 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 224 V C 2.588 178.681 176.094 -0.002 0.000 1.055 224 V CA 2.108 64.411 62.300 0.004 0.000 1.049 224 V CB -0.855 30.973 31.823 0.008 0.000 0.662 224 V HN 0.490 nan 8.190 nan 0.000 0.455 225 R N 0.095 120.593 120.500 -0.003 0.000 2.115 225 R HA -0.017 4.323 4.340 -0.000 0.000 0.230 225 R C 2.313 178.609 176.300 -0.007 0.000 1.111 225 R CA 1.256 57.353 56.100 -0.005 0.000 0.976 225 R CB -0.443 29.855 30.300 -0.005 0.000 0.870 225 R HN 0.526 nan 8.270 nan 0.000 0.445 226 A N -0.114 122.703 122.820 -0.006 0.000 2.168 226 A HA 0.071 4.391 4.320 -0.000 0.000 0.215 226 A C 1.486 179.061 177.584 -0.015 0.000 1.152 226 A CA 1.357 53.389 52.037 -0.007 0.000 0.716 226 A CB -0.077 18.921 19.000 -0.003 0.000 0.794 226 A HN 0.489 nan 8.150 nan 0.000 0.465 227 G N -2.828 105.961 108.800 -0.018 0.000 2.192 227 G HA2 0.198 4.158 3.960 -0.000 0.000 0.193 227 G HA3 0.198 4.158 3.960 -0.000 0.000 0.193 227 G C 0.382 175.260 174.900 -0.036 0.000 0.999 227 G CA 0.133 45.215 45.100 -0.029 0.000 0.659 227 G HN 1.444 nan 8.290 nan 0.000 0.503 228 A N 0.313 123.116 122.820 -0.028 0.000 2.332 228 A HA 0.811 5.130 4.320 -0.000 0.000 0.258 228 A C 1.557 179.127 177.584 -0.024 0.000 1.087 228 A CA 1.012 53.028 52.037 -0.035 0.000 0.802 228 A CB 0.779 19.762 19.000 -0.028 0.000 1.042 228 A HN 1.683 nan 8.150 nan 0.000 0.489 229 A N 0.595 123.393 122.820 -0.037 0.000 2.251 229 A HA 0.519 4.839 4.320 -0.000 0.000 0.209 229 A C 1.071 178.727 177.584 0.119 0.000 1.187 229 A CA 1.258 53.308 52.037 0.021 0.000 0.823 229 A CB -0.695 18.237 19.000 -0.114 0.000 0.846 229 A HN 2.321 nan 8.150 nan 0.000 0.486 230 G N -2.645 106.186 108.800 0.053 0.000 2.323 230 G HA2 0.606 4.566 3.960 -0.000 0.000 0.291 230 G HA3 0.606 4.566 3.960 -0.000 0.000 0.291 230 G C -1.229 173.669 174.900 -0.003 0.000 1.278 230 G CA 0.036 45.168 45.100 0.053 0.000 0.860 230 G HN 1.217 nan 8.290 nan 0.000 0.504 231 A N -0.913 121.911 122.820 0.006 0.000 2.498 231 A HA 0.872 5.192 4.320 -0.000 0.000 0.298 231 A C -1.177 176.346 177.584 -0.101 0.000 1.075 231 A CA -0.585 51.444 52.037 -0.013 0.000 0.714 231 A CB 1.416 20.477 19.000 0.101 0.000 1.299 231 A HN 0.988 nan 8.150 nan 0.000 0.407 232 I N 1.103 121.581 120.570 -0.153 0.000 2.436 232 I HA 0.316 4.486 4.170 -0.000 0.000 0.289 232 I C 0.277 176.374 176.117 -0.033 0.000 1.010 232 I CA -0.410 60.767 61.300 -0.205 0.000 1.098 232 I CB 2.200 40.004 38.000 -0.327 0.000 1.266 232 I HN 0.543 nan 8.210 nan 0.000 0.434 233 S N 4.337 120.042 115.700 0.009 0.000 2.473 233 S HA 0.259 4.728 4.470 -0.000 0.000 0.312 233 S C 1.270 175.982 174.600 0.186 0.000 1.087 233 S CA -0.303 58.018 58.200 0.202 0.000 1.077 233 S CB 0.489 63.941 63.200 0.420 0.000 1.065 233 S HN 0.870 nan 8.310 nan 0.000 0.510 234 G N 2.655 111.547 108.800 0.153 0.000 2.448 234 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.219 234 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.219 234 G C 1.071 176.024 174.900 0.087 0.000 1.127 234 G CA 0.964 46.126 45.100 0.103 0.000 0.766 234 G HN 1.029 nan 8.290 nan 0.000 0.552 235 S N -2.273 113.509 115.700 0.136 0.000 2.648 235 S HA 0.495 4.965 4.470 -0.000 0.000 0.270 235 S C 1.956 176.619 174.600 0.104 0.000 1.034 235 S CA 1.018 59.298 58.200 0.133 0.000 1.376 235 S CB -0.110 63.129 63.200 0.066 0.000 1.227 235 S HN 0.520 nan 8.310 nan 0.000 0.676 236 A N 3.294 126.173 122.820 0.099 0.000 1.892 236 A HA 0.023 4.343 4.320 -0.000 0.000 0.218 236 A C 2.061 179.577 177.584 -0.114 0.000 1.188 236 A CA 1.835 53.848 52.037 -0.040 0.000 0.631 236 A CB -0.864 18.134 19.000 -0.005 0.000 0.822 236 A HN 0.502 nan 8.150 nan 0.000 0.447 237 I N 0.065 120.672 120.570 0.061 0.000 2.208 237 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 237 I C 2.476 178.614 176.117 0.034 0.000 1.097 237 I CA 1.277 62.620 61.300 0.072 0.000 1.363 237 I CB -1.526 36.576 38.000 0.171 0.000 1.051 237 I HN 0.160 nan 8.210 nan 0.000 0.413 238 V N 0.832 120.795 119.914 0.082 0.000 2.407 238 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 238 V C 2.589 178.696 176.094 0.022 0.000 1.055 238 V CA 1.656 64.000 62.300 0.073 0.000 1.049 238 V CB -0.801 31.108 31.823 0.145 0.000 0.662 238 V HN 0.368 nan 8.190 nan 0.000 0.455 239 K N 0.067 120.463 120.400 -0.006 0.000 2.026 239 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 239 K C 2.064 178.630 176.600 -0.057 0.000 1.048 239 K CA 1.635 57.901 56.287 -0.035 0.000 0.929 239 K CB -0.264 32.199 32.500 -0.061 0.000 0.713 239 K HN 0.392 nan 8.250 nan 0.000 0.439 240 I N 0.898 121.410 120.570 -0.098 0.000 2.264 240 I HA -0.317 3.853 4.170 -0.000 0.000 0.248 240 I C 2.117 178.210 176.117 -0.039 0.000 1.111 240 I CA 1.203 62.450 61.300 -0.089 0.000 1.382 240 I CB -0.282 37.649 38.000 -0.116 0.000 1.060 240 I HN 0.218 nan 8.210 nan 0.000 0.418 241 I N 1.067 121.623 120.570 -0.023 0.000 2.142 241 I HA -0.300 3.870 4.170 -0.000 0.000 0.240 241 I C 2.656 178.768 176.117 -0.007 0.000 1.078 241 I CA 1.893 63.188 61.300 -0.009 0.000 1.343 241 I CB -0.482 37.516 38.000 -0.004 0.000 1.046 241 I HN 0.341 nan 8.210 nan 0.000 0.405 242 E N 2.234 122.431 120.200 -0.005 0.000 2.265 242 E HA -0.271 4.079 4.350 -0.000 0.000 0.196 242 E C 1.982 178.579 176.600 -0.005 0.000 0.996 242 E CA 1.248 57.648 56.400 -0.001 0.000 0.832 242 E CB -0.352 29.351 29.700 0.005 0.000 0.756 242 E HN 0.580 nan 8.360 nan 0.000 0.491 243 K N 0.376 120.769 120.400 -0.012 0.000 2.365 243 K HA 0.030 4.350 4.320 -0.000 0.000 0.197 243 K C 0.722 177.317 176.600 -0.009 0.000 1.042 243 K CA 0.697 56.977 56.287 -0.012 0.000 0.987 243 K CB 0.172 32.659 32.500 -0.021 0.000 0.779 243 K HN -0.017 nan 8.250 nan 0.000 0.484 244 N N 1.056 119.752 118.700 -0.008 0.000 2.401 244 N HA 0.061 4.801 4.740 -0.000 0.000 0.264 244 N C 0.430 175.939 175.510 -0.002 0.000 1.238 244 N CA -0.063 52.985 53.050 -0.004 0.000 0.889 244 N CB 0.821 39.306 38.487 -0.004 0.000 1.196 244 N HN 0.066 nan 8.380 nan 0.000 0.511 245 L N 1.398 122.621 121.223 -0.001 0.000 2.042 245 L HA -0.081 4.259 4.340 -0.000 0.000 0.210 245 L C 2.307 179.178 176.870 0.002 0.000 1.076 245 L CA 1.516 56.357 54.840 0.001 0.000 0.749 245 L CB -0.649 41.411 42.059 0.002 0.000 0.893 245 L HN 0.214 nan 8.230 nan 0.000 0.432 246 A N -2.734 120.087 122.820 0.002 0.000 2.168 246 A HA 0.015 4.335 4.320 -0.000 0.000 0.215 246 A C 1.496 179.082 177.584 0.002 0.000 1.152 246 A CA 1.035 53.073 52.037 0.002 0.000 0.716 246 A CB -0.239 18.762 19.000 0.002 0.000 0.794 246 A HN 0.287 nan 8.150 nan 0.000 0.465 247 S N -0.705 114.997 115.700 0.002 0.000 2.395 247 S HA 0.480 4.950 4.470 -0.000 0.000 0.207 247 S C -2.203 172.399 174.600 0.003 0.000 1.454 247 S CA -1.256 56.946 58.200 0.003 0.000 1.211 247 S CB 0.881 64.082 63.200 0.003 0.000 1.093 247 S HN 0.038 nan 8.310 nan 0.000 0.472 248 P HA -0.158 nan 4.420 nan 0.000 0.216 248 P C 1.358 178.661 177.300 0.005 0.000 1.153 248 P CA 1.005 64.107 63.100 0.003 0.000 0.858 248 P CB 0.230 31.932 31.700 0.003 0.000 0.789 249 K N -0.049 120.355 120.400 0.006 0.000 2.057 249 K HA -0.205 4.115 4.320 -0.000 0.000 0.206 249 K C 2.289 178.894 176.600 0.009 0.000 1.050 249 K CA 1.361 57.652 56.287 0.007 0.000 0.935 249 K CB -0.327 32.176 32.500 0.006 0.000 0.715 249 K HN 0.035 nan 8.250 nan 0.000 0.439 250 Q N 0.379 120.183 119.800 0.008 0.000 2.224 250 Q HA -0.156 4.184 4.340 -0.000 0.000 0.203 250 Q C 2.095 178.101 176.000 0.010 0.000 0.970 250 Q CA 1.197 57.005 55.803 0.009 0.000 0.865 250 Q CB -0.001 28.740 28.738 0.006 0.000 0.922 250 Q HN 0.419 nan 8.270 nan 0.000 0.445 251 M N 0.031 119.636 119.600 0.008 0.000 2.067 251 M HA -0.185 4.294 4.480 -0.000 0.000 0.260 251 M C 1.766 178.075 176.300 0.016 0.000 1.069 251 M CA 1.445 56.749 55.300 0.008 0.000 1.117 251 M CB -0.024 32.579 32.600 0.004 0.000 1.334 251 M HN 0.316 nan 8.290 nan 0.000 0.407 252 L N 0.132 121.365 121.223 0.016 0.000 2.083 252 L HA -0.161 4.178 4.340 -0.000 0.000 0.209 252 L C 2.777 179.664 176.870 0.028 0.000 1.083 252 L CA 1.098 55.951 54.840 0.022 0.000 0.752 252 L CB -1.134 40.935 42.059 0.017 0.000 0.899 252 L HN 0.418 nan 8.230 nan 0.000 0.433 253 A N 0.019 122.853 122.820 0.024 0.000 1.858 253 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 253 A C 2.218 179.825 177.584 0.038 0.000 1.190 253 A CA 1.611 53.664 52.037 0.027 0.000 0.617 253 A CB -0.474 18.538 19.000 0.020 0.000 0.827 253 A HN 0.402 nan 8.150 nan 0.000 0.443 254 E N -0.355 119.867 120.200 0.037 0.000 2.110 254 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 254 E C 1.994 178.648 176.600 0.091 0.000 0.988 254 E CA 1.007 57.438 56.400 0.051 0.000 0.804 254 E CB -0.269 29.447 29.700 0.026 0.000 0.745 254 E HN 0.617 nan 8.360 nan 0.000 0.458 255 L N 0.461 121.732 121.223 0.081 0.000 2.046 255 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 255 L C 2.760 179.716 176.870 0.144 0.000 1.077 255 L CA 1.127 56.042 54.840 0.126 0.000 0.747 255 L CB -0.341 41.768 42.059 0.085 0.000 0.896 255 L HN 0.068 nan 8.230 nan 0.000 0.432 256 R N -0.485 120.068 120.500 0.088 0.000 2.115 256 R HA -0.130 4.209 4.340 -0.000 0.000 0.230 256 R C 2.325 178.660 176.300 0.057 0.000 1.111 256 R CA 1.590 57.728 56.100 0.063 0.000 0.976 256 R CB -0.010 30.313 30.300 0.039 0.000 0.870 256 R HN 0.217 nan 8.270 nan 0.000 0.445 257 S N 0.338 116.082 115.700 0.074 0.000 2.345 257 S HA -0.109 4.361 4.470 -0.000 0.000 0.219 257 S C 1.383 176.026 174.600 0.071 0.000 1.031 257 S CA 1.143 59.379 58.200 0.059 0.000 0.984 257 S CB -0.394 62.846 63.200 0.066 0.000 0.874 257 S HN 0.379 nan 8.310 nan 0.000 0.451 258 F N 2.687 122.626 119.950 -0.019 0.000 2.095 258 F HA -0.138 4.389 4.527 -0.000 0.000 0.298 258 F C 2.129 177.884 175.800 -0.076 0.000 1.104 258 F CA 1.119 59.099 58.000 -0.034 0.000 1.232 258 F CB -0.654 38.349 39.000 0.005 0.000 0.987 258 F HN -0.040 nan 8.300 nan 0.000 0.475 259 V N 0.339 120.225 119.914 -0.046 0.000 2.343 259 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 259 V C 2.636 178.586 176.094 -0.240 0.000 1.051 259 V CA 2.018 64.238 62.300 -0.132 0.000 1.036 259 V CB -1.214 30.688 31.823 0.131 0.000 0.654 259 V HN 0.582 nan 8.190 nan 0.000 0.451 260 S N 0.883 116.499 115.700 -0.140 0.000 2.402 260 S HA -0.079 4.391 4.470 -0.000 0.000 0.229 260 S C 2.074 176.551 174.600 -0.205 0.000 1.021 260 S CA 1.165 59.285 58.200 -0.132 0.000 0.974 260 S CB -0.407 62.752 63.200 -0.067 0.000 0.800 260 S HN 0.550 nan 8.310 nan 0.000 0.484 261 A N 2.600 125.269 122.820 -0.252 0.000 1.873 261 A HA 0.080 4.400 4.320 -0.000 0.000 0.215 261 A C 2.382 179.718 177.584 -0.413 0.000 1.186 261 A CA 1.690 53.565 52.037 -0.269 0.000 0.616 261 A CB -0.665 18.199 19.000 -0.226 0.000 0.823 261 A HN 0.473 nan 8.150 nan 0.000 0.442 262 M N -0.498 118.672 119.600 -0.717 0.000 2.117 262 M HA -0.116 4.364 4.480 -0.000 0.000 0.262 262 M C 2.075 177.908 176.300 -0.778 0.000 1.065 262 M CA 1.970 56.672 55.300 -0.996 0.000 1.114 262 M CB -1.122 30.297 32.600 -1.968 0.000 1.361 262 M HN 0.417 nan 8.290 nan 0.000 0.408 263 K N 0.966 120.998 120.400 -0.613 0.000 2.057 263 K HA 0.001 4.321 4.320 -0.000 0.000 0.207 263 K C 1.907 178.404 176.600 -0.172 0.000 1.049 263 K CA 1.849 57.980 56.287 -0.260 0.000 0.931 263 K CB -0.705 31.731 32.500 -0.107 0.000 0.714 263 K HN 0.212 nan 8.250 nan 0.000 0.440 264 A N 0.601 123.313 122.820 -0.180 0.000 1.940 264 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 264 A C 2.323 179.840 177.584 -0.112 0.000 1.176 264 A CA 2.126 54.090 52.037 -0.121 0.000 0.631 264 A CB -1.044 17.888 19.000 -0.114 0.000 0.814 264 A HN 0.435 nan 8.150 nan 0.000 0.446 265 A N 0.052 122.780 122.820 -0.153 0.000 2.172 265 A HA 0.024 4.344 4.320 -0.000 0.000 0.216 265 A C 2.261 179.796 177.584 -0.081 0.000 1.154 265 A CA 1.846 53.812 52.037 -0.119 0.000 0.701 265 A CB -0.679 18.230 19.000 -0.152 0.000 0.789 265 A HN 1.006 nan 8.150 nan 0.000 0.465 266 S N -0.873 114.782 115.700 -0.074 0.000 2.558 266 S HA 0.162 4.632 4.470 -0.000 0.000 0.217 266 S C 1.020 175.612 174.600 -0.014 0.000 0.975 266 S CA -0.481 57.704 58.200 -0.025 0.000 0.912 266 S CB -0.006 63.199 63.200 0.009 0.000 0.776 266 S HN 0.559 nan 8.310 nan 0.000 0.526 267 R N 0.000 120.484 120.500 -0.027 0.000 2.786 267 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 267 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 267 R CB 0.000 30.285 30.300 -0.024 0.000 0.687 267 R HN 0.000 nan 8.270 nan 0.000 0.535