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 2ii1_1_C DATA FIRST_RESID 2 DATA SEQUENCE IRLSNENTIF FXDKENVPIA SCQSGDTVIF ETKDCFSDQI TNEEQALTSI DATA SEQUENCE DFNRVNPATG PLYVEGARRG DXLEIEILDI KVGKQGVXTA APGLGALGES DATA SEQUENCE LNSPTTKLFP IEGDDVVYST GLRLPLQPXI GVIGTAPPGE PINNGTPGPH DATA SEQUENCE GGNLDTKDIK PGTTVYLPVE VDGALLALGD LHAAXGDGEI LICGVEIAGT DATA SEQUENCE VTLKVNVKKE RXFPLPALKT DTHFXTIASA ETLDAAAVQA TKNXATFLAN DATA SEQUENCE RTALSIEEAG XLLSGAGDLY VSQIVNPLKT ARFSLALHYF EKLGVD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.056 176.117 -0.101 0.000 1.063 2 I CA 0.000 61.258 61.300 -0.071 0.000 1.566 2 I CB 0.000 37.957 38.000 -0.071 0.000 1.214 3 R N 5.601 126.038 120.500 -0.106 0.000 2.437 3 R HA 0.745 5.085 4.340 -0.000 0.000 0.310 3 R C -1.683 174.519 176.300 -0.163 0.000 0.955 3 R CA -0.826 55.201 56.100 -0.123 0.000 0.851 3 R CB 1.443 31.700 30.300 -0.071 0.000 1.161 3 R HN 0.436 nan 8.270 nan 0.000 0.446 4 L N 3.635 124.706 121.223 -0.253 0.000 2.264 4 L HA 0.290 4.630 4.340 -0.000 0.000 0.289 4 L C 0.292 177.087 176.870 -0.124 0.000 1.044 4 L CA 0.133 54.826 54.840 -0.245 0.000 0.807 4 L CB 1.550 43.331 42.059 -0.463 0.000 1.192 4 L HN 0.684 nan 8.230 nan 0.000 0.425 5 S N 1.353 117.007 115.700 -0.077 0.000 2.632 5 S HA 0.208 4.678 4.470 -0.000 0.000 0.271 5 S C 0.929 175.515 174.600 -0.023 0.000 1.260 5 S CA -0.488 57.689 58.200 -0.039 0.000 1.010 5 S CB 0.768 63.950 63.200 -0.031 0.000 0.965 5 S HN 0.668 nan 8.310 nan 0.000 0.534 6 N N 0.634 119.329 118.700 -0.008 0.000 2.515 6 N HA -0.040 4.700 4.740 -0.000 0.000 0.191 6 N C 0.486 175.989 175.510 -0.010 0.000 1.182 6 N CA 0.220 53.268 53.050 -0.004 0.000 0.879 6 N CB -0.293 38.196 38.487 0.004 0.000 0.984 6 N HN 0.686 nan 8.380 nan 0.000 0.453 7 E N 0.093 120.286 120.200 -0.011 0.000 2.474 7 E HA 0.038 4.388 4.350 -0.000 0.000 0.194 7 E C -0.331 176.260 176.600 -0.015 0.000 1.041 7 E CA 0.136 56.532 56.400 -0.006 0.000 0.874 7 E CB -0.307 29.392 29.700 -0.001 0.000 0.914 7 E HN 0.604 nan 8.360 nan 0.000 0.498 8 N N 1.592 120.276 118.700 -0.025 0.000 3.301 8 N HA 0.064 4.804 4.740 -0.000 0.000 0.289 8 N C -0.767 174.713 175.510 -0.050 0.000 1.343 8 N CA -0.116 52.916 53.050 -0.029 0.000 1.136 8 N CB 0.729 39.198 38.487 -0.030 0.000 1.402 8 N HN -0.031 nan 8.380 nan 0.000 0.516 9 T N -1.168 113.330 114.554 -0.094 0.000 2.823 9 T HA 0.639 4.989 4.350 -0.000 0.000 0.279 9 T C 0.049 174.554 174.700 -0.325 0.000 0.998 9 T CA -0.909 61.066 62.100 -0.209 0.000 0.994 9 T CB 0.928 69.629 68.868 -0.279 0.000 0.960 9 T HN 0.229 nan 8.240 nan 0.000 0.448 10 I N -0.539 119.836 120.570 -0.325 0.000 2.863 10 I HA 0.688 4.858 4.170 -0.000 0.000 0.311 10 I C -0.447 175.395 176.117 -0.459 0.000 1.026 10 I CA -1.421 59.724 61.300 -0.258 0.000 1.077 10 I CB 1.450 39.436 38.000 -0.023 0.000 1.262 10 I HN 0.524 nan 8.210 nan 0.000 0.461 11 F N 1.340 121.371 119.950 0.134 0.000 2.728 11 F HA 0.460 4.987 4.527 -0.000 0.000 0.314 11 F C -0.060 175.586 175.800 -0.256 0.000 1.094 11 F CA -0.181 57.811 58.000 -0.013 0.000 1.217 11 F CB 0.290 39.307 39.000 0.027 0.000 1.056 11 F HN 0.268 nan 8.300 nan 0.000 0.577 15 K N 1.774 122.184 120.400 0.017 0.000 2.280 15 K HA -0.050 4.270 4.320 -0.000 0.000 0.202 15 K C 0.590 177.209 176.600 0.033 0.000 1.047 15 K CA 0.945 57.245 56.287 0.022 0.000 0.942 15 K CB 0.344 32.851 32.500 0.012 0.000 0.739 15 K HN 0.190 nan 8.250 nan 0.000 0.457 16 E N 1.031 121.245 120.200 0.024 0.000 2.474 16 E HA 0.087 4.437 4.350 -0.000 0.000 0.195 16 E C -0.393 176.225 176.600 0.031 0.000 1.039 16 E CA -0.083 56.331 56.400 0.023 0.000 0.881 16 E CB 0.051 29.753 29.700 0.005 0.000 0.970 16 E HN 0.303 nan 8.360 nan 0.000 0.486 17 N N 1.292 120.017 118.700 0.042 0.000 2.447 17 N HA -0.014 4.726 4.740 -0.000 0.000 0.263 17 N C -0.212 175.332 175.510 0.056 0.000 1.226 17 N CA 0.194 53.275 53.050 0.050 0.000 0.906 17 N CB 1.040 39.565 38.487 0.064 0.000 1.060 17 N HN -0.171 nan 8.380 nan 0.000 0.468 18 V N 5.317 125.258 119.914 0.045 0.000 2.508 18 V HA 0.120 4.240 4.120 -0.000 0.000 0.281 18 V C -1.699 174.425 176.094 0.051 0.000 1.041 18 V CA -1.201 61.124 62.300 0.042 0.000 1.016 18 V CB 0.666 32.503 31.823 0.023 0.000 0.984 18 V HN 0.572 nan 8.190 nan 0.000 0.478 19 P HA 0.116 nan 4.420 nan 0.000 0.267 19 P C 0.749 178.069 177.300 0.035 0.000 1.200 19 P CA 0.065 63.214 63.100 0.082 0.000 0.772 19 P CB 0.411 32.192 31.700 0.134 0.000 0.855 20 I N -0.702 119.882 120.570 0.024 0.000 3.941 20 I HA 0.564 4.734 4.170 -0.000 0.000 0.321 20 I C 0.447 176.547 176.117 -0.027 0.000 1.284 20 I CA 0.051 61.346 61.300 -0.008 0.000 1.226 20 I CB 0.250 38.238 38.000 -0.020 0.000 1.045 20 I HN 0.195 nan 8.210 nan 0.000 0.420 21 A N -0.023 122.788 122.820 -0.015 0.000 2.599 21 A HA 0.769 5.089 4.320 -0.000 0.000 0.294 21 A C -0.847 176.749 177.584 0.020 0.000 1.055 21 A CA -0.439 51.581 52.037 -0.029 0.000 0.683 21 A CB 1.230 20.178 19.000 -0.088 0.000 1.278 21 A HN 0.088 nan 8.150 nan 0.000 0.412 22 S N -1.012 114.698 115.700 0.016 0.000 2.689 22 S HA 0.861 5.331 4.470 -0.000 0.000 0.306 22 S C -0.321 174.305 174.600 0.043 0.000 1.104 22 S CA 0.119 58.359 58.200 0.067 0.000 0.973 22 S CB 1.400 64.623 63.200 0.039 0.000 1.121 22 S HN 2.066 nan 8.310 nan 0.000 0.523 23 C N 0.510 119.855 119.300 0.075 0.000 3.321 23 C HA 0.710 5.170 4.460 -0.000 0.000 0.329 23 C C -1.638 173.389 174.990 0.063 0.000 1.394 23 C CA -1.029 58.017 59.018 0.048 0.000 1.291 23 C CB 0.864 28.624 27.740 0.034 0.000 1.606 23 C HN 0.663 nan 8.230 nan 0.000 0.463 24 Q N 1.291 121.116 119.800 0.042 0.000 2.205 24 Q HA 0.447 4.787 4.340 -0.000 0.000 0.249 24 Q C 0.268 176.288 176.000 0.034 0.000 0.948 24 Q CA 0.040 55.868 55.803 0.040 0.000 0.895 24 Q CB 1.704 30.459 28.738 0.029 0.000 1.249 24 Q HN 0.947 nan 8.270 nan 0.000 0.458 25 S N -0.157 115.562 115.700 0.031 0.000 2.563 25 S HA 0.257 4.727 4.470 -0.000 0.000 0.294 25 S C 1.083 175.696 174.600 0.021 0.000 1.279 25 S CA 1.220 59.435 58.200 0.024 0.000 1.069 25 S CB -0.288 62.925 63.200 0.022 0.000 0.828 25 S HN 0.843 nan 8.310 nan 0.000 0.497 26 G N 3.913 112.724 108.800 0.019 0.000 2.176 26 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.253 26 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.253 26 G C -0.216 174.694 174.900 0.016 0.000 0.979 26 G CA 0.172 45.282 45.100 0.016 0.000 0.641 26 G HN 0.715 nan 8.290 nan 0.000 0.530 27 D N 1.095 121.507 120.400 0.019 0.000 2.339 27 D HA 0.521 5.161 4.640 -0.000 0.000 0.245 27 D C 0.650 176.963 176.300 0.021 0.000 1.115 27 D CA 0.571 54.581 54.000 0.017 0.000 0.917 27 D CB 0.911 41.721 40.800 0.017 0.000 1.192 27 D HN 0.083 nan 8.370 nan 0.000 0.428 28 T N 0.826 115.390 114.554 0.016 0.000 2.806 28 T HA 0.484 4.834 4.350 -0.000 0.000 0.290 28 T C -0.172 174.538 174.700 0.016 0.000 0.966 28 T CA -0.556 61.557 62.100 0.021 0.000 1.060 28 T CB 0.944 69.821 68.868 0.014 0.000 0.927 28 T HN -0.013 nan 8.240 nan 0.000 0.485 29 V N 4.450 124.389 119.914 0.040 0.000 2.638 29 V HA 0.473 4.593 4.120 -0.000 0.000 0.306 29 V C -0.334 175.787 176.094 0.045 0.000 1.052 29 V CA -0.914 61.387 62.300 0.002 0.000 0.885 29 V CB 1.915 33.740 31.823 0.004 0.000 0.999 29 V HN 0.800 nan 8.190 nan 0.000 0.424 30 I N 4.416 124.960 120.570 -0.043 0.000 2.331 30 I HA 0.444 4.614 4.170 -0.000 0.000 0.292 30 I C -1.025 175.046 176.117 -0.076 0.000 0.998 30 I CA -0.121 61.184 61.300 0.009 0.000 1.267 30 I CB 1.057 39.049 38.000 -0.014 0.000 1.386 30 I HN 0.415 nan 8.210 nan 0.000 0.476 31 F N 4.437 124.370 119.950 -0.029 0.000 2.402 31 F HA 0.359 4.886 4.527 0.000 0.000 0.355 31 F C 0.517 176.296 175.800 -0.035 0.000 1.123 31 F CA -0.637 57.343 58.000 -0.034 0.000 1.021 31 F CB 1.119 40.094 39.000 -0.042 0.000 1.160 31 F HN 0.408 nan 8.300 nan 0.000 0.451 32 E N 1.631 121.888 120.200 0.095 0.000 2.283 32 E HA 0.396 4.746 4.350 -0.000 0.000 0.278 32 E C -0.218 176.416 176.600 0.057 0.000 1.027 32 E CA -0.492 55.941 56.400 0.056 0.000 0.843 32 E CB 1.348 31.058 29.700 0.017 0.000 1.062 32 E HN 0.592 nan 8.360 nan 0.000 0.401 33 T N 0.194 114.767 114.554 0.032 0.000 2.887 33 T HA 0.429 4.779 4.350 -0.000 0.000 0.288 33 T C -0.193 174.506 174.700 -0.001 0.000 1.021 33 T CA -1.126 60.979 62.100 0.008 0.000 1.000 33 T CB 1.545 70.402 68.868 -0.018 0.000 1.034 33 T HN 0.177 nan 8.240 nan 0.000 0.467 34 K N 1.607 122.002 120.400 -0.009 0.000 2.090 34 K HA 0.387 4.707 4.320 -0.000 0.000 0.250 34 K C 0.068 176.660 176.600 -0.014 0.000 1.004 34 K CA -0.870 55.417 56.287 0.001 0.000 0.919 34 K CB 0.612 33.121 32.500 0.014 0.000 1.045 34 K HN 0.879 nan 8.250 nan 0.000 0.471 35 D N -0.681 119.722 120.400 0.004 0.000 2.384 35 D HA -0.061 4.579 4.640 -0.000 0.000 0.244 35 D C 1.027 177.280 176.300 -0.078 0.000 1.251 35 D CA -0.632 53.352 54.000 -0.026 0.000 0.961 35 D CB 0.449 41.265 40.800 0.026 0.000 1.116 35 D HN 0.657 nan 8.370 nan 0.000 0.484 36 C N -1.166 118.002 119.300 -0.221 0.000 2.539 36 C HA 0.250 4.710 4.460 -0.000 0.000 0.271 36 C C 1.432 176.207 174.990 -0.358 0.000 1.412 36 C CA -0.698 58.146 59.018 -0.291 0.000 1.729 36 C CB -1.917 25.624 27.740 -0.332 0.000 1.739 36 C HN 0.438 nan 8.230 nan 0.000 0.570 37 F N 1.394 121.323 119.950 -0.035 0.000 2.692 37 F HA 0.289 4.816 4.527 -0.000 0.000 0.303 37 F C 1.615 177.390 175.800 -0.042 0.000 1.114 37 F CA 0.088 58.035 58.000 -0.089 0.000 1.361 37 F CB -0.929 38.011 39.000 -0.100 0.000 1.063 37 F HN 0.220 nan 8.300 nan 0.000 0.550 38 S N 0.940 116.714 115.700 0.122 0.000 3.587 38 S HA -0.244 4.226 4.470 -0.000 0.000 0.337 38 S C 0.008 174.672 174.600 0.105 0.000 1.119 38 S CA 0.733 59.005 58.200 0.119 0.000 0.976 38 S CB -1.355 61.944 63.200 0.166 0.000 0.922 38 S HN 0.664 nan 8.310 nan 0.000 0.503 39 D N -1.107 119.364 120.400 0.119 0.000 2.945 39 D HA -0.197 4.443 4.640 -0.000 0.000 0.225 39 D C 0.881 177.229 176.300 0.082 0.000 1.158 39 D CA 1.440 55.501 54.000 0.101 0.000 0.805 39 D CB -1.232 39.608 40.800 0.067 0.000 1.098 39 D HN 0.738 nan 8.370 nan 0.000 0.426 40 Q N -0.482 119.371 119.800 0.088 0.000 2.137 40 Q HA 0.083 4.423 4.340 -0.000 0.000 0.198 40 Q C 1.127 177.119 176.000 -0.015 0.000 0.960 40 Q CA 0.648 56.468 55.803 0.028 0.000 0.847 40 Q CB 0.419 29.159 28.738 0.004 0.000 0.915 40 Q HN 0.482 nan 8.270 nan 0.000 0.448 41 I N 1.956 122.504 120.570 -0.037 0.000 2.308 41 I HA 0.022 4.192 4.170 -0.000 0.000 0.293 41 I C 0.681 176.788 176.117 -0.017 0.000 1.078 41 I CA 0.180 61.425 61.300 -0.091 0.000 1.292 41 I CB 0.876 38.724 38.000 -0.253 0.000 1.423 41 I HN 0.149 nan 8.210 nan 0.000 0.493 42 T N 1.155 115.697 114.554 -0.019 0.000 3.043 42 T HA 0.195 4.545 4.350 -0.000 0.000 0.272 42 T C 0.094 174.788 174.700 -0.010 0.000 0.990 42 T CA -0.440 61.660 62.100 -0.000 0.000 0.897 42 T CB -0.247 68.625 68.868 0.005 0.000 1.111 42 T HN 0.716 nan 8.240 nan 0.000 0.529 43 N N -0.676 118.009 118.700 -0.026 0.000 2.708 43 N HA 0.338 5.078 4.740 -0.000 0.000 0.257 43 N C 0.079 175.563 175.510 -0.044 0.000 1.373 43 N CA -0.849 52.182 53.050 -0.031 0.000 0.843 43 N CB 1.138 39.608 38.487 -0.028 0.000 1.503 43 N HN -0.115 nan 8.380 nan 0.000 0.504 44 E N -0.751 119.420 120.200 -0.048 0.000 2.285 44 E HA -0.023 4.327 4.350 -0.000 0.000 0.194 44 E C 0.220 176.789 176.600 -0.051 0.000 0.997 44 E CA 0.619 56.985 56.400 -0.058 0.000 0.845 44 E CB 0.161 29.817 29.700 -0.073 0.000 0.782 44 E HN 0.511 nan 8.360 nan 0.000 0.491 45 E N 0.767 120.941 120.200 -0.043 0.000 2.476 45 E HA -0.005 4.345 4.350 -0.000 0.000 0.191 45 E C -0.099 176.479 176.600 -0.037 0.000 1.064 45 E CA 0.138 56.516 56.400 -0.037 0.000 0.866 45 E CB 0.189 29.871 29.700 -0.030 0.000 0.952 45 E HN 0.262 nan 8.360 nan 0.000 0.492 46 Q N 0.569 120.341 119.800 -0.047 0.000 2.294 46 Q HA 0.391 4.731 4.340 -0.000 0.000 0.257 46 Q C -0.584 175.376 176.000 -0.066 0.000 0.955 46 Q CA -0.387 55.384 55.803 -0.054 0.000 0.936 46 Q CB 1.020 29.718 28.738 -0.066 0.000 1.188 46 Q HN 0.058 nan 8.270 nan 0.000 0.420 47 A N 3.194 125.984 122.820 -0.050 0.000 2.313 47 A HA 0.104 4.424 4.320 -0.000 0.000 0.261 47 A C 0.528 178.076 177.584 -0.061 0.000 1.090 47 A CA -0.465 51.547 52.037 -0.042 0.000 0.807 47 A CB 0.400 19.391 19.000 -0.015 0.000 1.055 47 A HN 0.906 nan 8.150 nan 0.000 0.492 48 L N 1.397 122.597 121.223 -0.039 0.000 2.072 48 L HA -0.062 4.278 4.340 -0.000 0.000 0.205 48 L C 2.530 179.501 176.870 0.170 0.000 1.079 48 L CA 3.053 57.880 54.840 -0.021 0.000 0.752 48 L CB -0.980 41.110 42.059 0.051 0.000 0.906 48 L HN 0.878 nan 8.230 nan 0.000 0.436 49 T N -3.985 110.655 114.554 0.144 0.000 3.072 49 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 49 T C 2.058 176.836 174.700 0.129 0.000 1.127 49 T CA 1.036 63.229 62.100 0.155 0.000 1.107 49 T CB -0.632 68.260 68.868 0.041 0.000 0.910 49 T HN 0.384 nan 8.240 nan 0.000 0.513 50 S N 1.965 117.708 115.700 0.072 0.000 2.348 50 S HA -0.009 4.461 4.470 -0.000 0.000 0.221 50 S C 1.107 175.736 174.600 0.049 0.000 1.033 50 S CA 0.536 58.759 58.200 0.037 0.000 1.010 50 S CB -0.975 62.222 63.200 -0.005 0.000 0.891 50 S HN 0.753 nan 8.310 nan 0.000 0.442 51 I N 0.483 121.068 120.570 0.025 0.000 3.194 51 I HA 0.301 4.471 4.170 -0.000 0.000 0.283 51 I C 0.030 176.185 176.117 0.063 0.000 1.199 51 I CA -0.497 60.796 61.300 -0.012 0.000 1.328 51 I CB 0.072 37.993 38.000 -0.133 0.000 1.404 51 I HN 0.047 nan 8.210 nan 0.000 0.618 52 D N 2.150 122.564 120.400 0.023 0.000 2.352 52 D HA 0.140 4.780 4.640 -0.000 0.000 0.245 52 D C 0.219 176.535 176.300 0.026 0.000 1.224 52 D CA 0.000 54.032 54.000 0.054 0.000 0.879 52 D CB 0.191 41.003 40.800 0.019 0.000 1.057 52 D HN 0.494 nan 8.370 nan 0.000 0.491 53 F N 2.494 122.440 119.950 -0.007 0.000 2.748 53 F HA -0.002 4.525 4.527 0.000 0.000 0.299 53 F C 2.021 177.779 175.800 -0.069 0.000 1.154 53 F CA 0.115 58.113 58.000 -0.003 0.000 1.446 53 F CB 0.026 39.031 39.000 0.009 0.000 1.112 53 F HN 0.401 nan 8.300 nan 0.000 0.584 54 N N 0.554 119.270 118.700 0.026 0.000 2.166 54 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 54 N C 1.154 176.384 175.510 -0.468 0.000 1.019 54 N CA 1.056 54.016 53.050 -0.150 0.000 0.856 54 N CB -0.209 38.200 38.487 -0.130 0.000 0.993 54 N HN 0.268 nan 8.380 nan 0.000 0.426 55 R N 0.360 120.639 120.500 -0.368 0.000 2.568 55 R HA 0.248 4.588 4.340 -0.000 0.000 0.288 55 R C -0.468 175.837 176.300 0.010 0.000 1.077 55 R CA -0.166 55.681 56.100 -0.421 0.000 1.102 55 R CB 0.491 30.764 30.300 -0.044 0.000 1.278 55 R HN -0.107 nan 8.270 nan 0.000 0.560 56 V N 1.391 121.268 119.914 -0.061 0.000 2.509 56 V HA 0.120 4.240 4.120 -0.000 0.000 0.284 56 V C 0.272 176.442 176.094 0.127 0.000 1.047 56 V CA -0.461 61.847 62.300 0.014 0.000 0.952 56 V CB 1.223 32.996 31.823 -0.084 0.000 0.988 56 V HN 0.678 nan 8.190 nan 0.000 0.469 57 N N 2.463 121.200 118.700 0.062 0.000 2.753 57 N HA -0.108 4.632 4.740 -0.000 0.000 0.252 57 N C -2.702 172.854 175.510 0.075 0.000 1.071 57 N CA -0.010 53.060 53.050 0.033 0.000 0.690 57 N CB -0.671 37.819 38.487 0.006 0.000 0.906 57 N HN 0.510 nan 8.380 nan 0.000 0.552 58 P HA 0.246 nan 4.420 nan 0.000 0.276 58 P C -0.746 176.448 177.300 -0.176 0.000 1.235 58 P CA 0.061 63.020 63.100 -0.236 0.000 0.772 58 P CB 1.174 32.764 31.700 -0.183 0.000 0.871 59 A N 3.355 126.054 122.820 -0.202 0.000 2.317 59 A HA 0.546 4.866 4.320 -0.000 0.000 0.327 59 A C 0.157 177.694 177.584 -0.079 0.000 1.178 59 A CA -0.444 51.524 52.037 -0.115 0.000 0.817 59 A CB 0.343 19.293 19.000 -0.083 0.000 1.189 59 A HN 0.442 nan 8.150 nan 0.000 0.489 60 T N 1.839 116.400 114.554 0.012 0.000 2.761 60 T HA 0.592 4.942 4.350 -0.000 0.000 0.296 60 T C 0.686 175.518 174.700 0.220 0.000 0.934 60 T CA 0.891 63.053 62.100 0.104 0.000 1.091 60 T CB 0.661 69.638 68.868 0.182 0.000 0.896 60 T HN 1.619 nan 8.240 nan 0.000 0.515 61 G N 4.571 113.444 108.800 0.121 0.000 2.368 61 G HA2 0.365 4.325 3.960 -0.000 0.000 0.269 61 G HA3 0.365 4.325 3.960 -0.000 0.000 0.269 61 G C -3.340 171.600 174.900 0.067 0.000 1.291 61 G CA -0.917 44.270 45.100 0.145 0.000 0.903 61 G HN 0.513 nan 8.290 nan 0.000 0.483 62 P HA 0.565 nan 4.420 nan 0.000 0.284 62 P C -0.858 176.513 177.300 0.119 0.000 1.258 62 P CA -0.536 62.634 63.100 0.115 0.000 0.824 62 P CB 1.984 33.739 31.700 0.093 0.000 1.038 63 L N 3.553 124.869 121.223 0.156 0.000 2.275 63 L HA 0.395 4.735 4.340 -0.000 0.000 0.288 63 L C -0.797 176.153 176.870 0.134 0.000 1.046 63 L CA -0.810 54.106 54.840 0.127 0.000 0.805 63 L CB 0.324 42.476 42.059 0.156 0.000 1.193 63 L HN 0.238 nan 8.230 nan 0.000 0.426 64 Y N 4.961 125.277 120.300 0.027 0.000 2.404 64 Y HA 0.471 5.021 4.550 0.000 0.000 0.344 64 Y C -0.563 175.350 175.900 0.022 0.000 0.995 64 Y CA -0.364 57.751 58.100 0.024 0.000 1.201 64 Y CB 0.958 39.425 38.460 0.012 0.000 1.151 64 Y HN 0.386 nan 8.280 nan 0.000 0.517 65 V N 6.981 126.843 119.914 -0.087 0.000 2.334 65 V HA 0.166 4.286 4.120 -0.000 0.000 0.267 65 V C -0.113 176.003 176.094 0.036 0.000 1.040 65 V CA -0.924 61.380 62.300 0.006 0.000 0.866 65 V CB 0.654 32.455 31.823 -0.035 0.000 1.019 65 V HN 0.703 nan 8.190 nan 0.000 0.468 66 E N 3.383 123.693 120.200 0.184 0.000 2.376 66 E HA 0.387 4.737 4.350 -0.000 0.000 0.266 66 E C 1.232 177.892 176.600 0.100 0.000 1.009 66 E CA 0.815 57.343 56.400 0.212 0.000 0.902 66 E CB 0.934 30.735 29.700 0.168 0.000 0.972 66 E HN 0.996 nan 8.360 nan 0.000 0.439 67 G N 2.431 111.287 108.800 0.093 0.000 2.232 67 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.226 67 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.226 67 G C 0.387 175.297 174.900 0.016 0.000 0.996 67 G CA -0.148 44.980 45.100 0.048 0.000 0.626 67 G HN 0.778 nan 8.290 nan 0.000 0.509 68 A N 1.264 124.075 122.820 -0.015 0.000 2.451 68 A HA 0.674 4.994 4.320 -0.000 0.000 0.266 68 A C 0.637 178.186 177.584 -0.058 0.000 1.119 68 A CA 0.398 52.403 52.037 -0.053 0.000 0.786 68 A CB 0.252 19.190 19.000 -0.103 0.000 1.061 68 A HN 0.378 nan 8.150 nan 0.000 0.503 69 R N 1.469 121.949 120.500 -0.033 0.000 2.807 69 R HA 0.343 4.683 4.340 -0.000 0.000 0.276 69 R C -0.066 176.221 176.300 -0.022 0.000 0.979 69 R CA -1.037 55.051 56.100 -0.020 0.000 0.928 69 R CB 1.327 31.626 30.300 -0.001 0.000 1.191 69 R HN 0.923 nan 8.270 nan 0.000 0.471 70 R N 0.285 120.776 120.500 -0.015 0.000 2.494 70 R HA 0.017 4.357 4.340 -0.000 0.000 0.291 70 R C 0.656 176.950 176.300 -0.010 0.000 0.953 70 R CA 2.013 58.106 56.100 -0.011 0.000 1.098 70 R CB -0.168 30.130 30.300 -0.004 0.000 0.911 70 R HN 0.894 nan 8.270 nan 0.000 0.407 71 G N 2.982 111.776 108.800 -0.010 0.000 2.232 71 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.226 71 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.226 71 G C -0.198 174.689 174.900 -0.021 0.000 0.996 71 G CA 0.184 45.276 45.100 -0.013 0.000 0.626 71 G HN 0.664 nan 8.290 nan 0.000 0.509 75 E N 3.822 124.009 120.200 -0.022 0.000 2.092 75 E HA 0.576 4.926 4.350 -0.000 0.000 0.271 75 E C -1.396 175.088 176.600 -0.194 0.000 0.919 75 E CA -0.534 55.746 56.400 -0.201 0.000 0.760 75 E CB 1.186 30.860 29.700 -0.043 0.000 1.106 75 E HN 0.461 nan 8.360 nan 0.000 0.408 76 I N 4.352 124.759 120.570 -0.272 0.000 2.390 76 I HA 0.200 4.370 4.170 -0.000 0.000 0.283 76 I C -0.143 175.870 176.117 -0.172 0.000 1.016 76 I CA -0.494 60.705 61.300 -0.169 0.000 1.151 76 I CB 1.562 39.473 38.000 -0.149 0.000 1.293 76 I HN 0.501 nan 8.210 nan 0.000 0.458 77 E N 6.939 127.072 120.200 -0.113 0.000 2.130 77 E HA 0.297 4.647 4.350 -0.000 0.000 0.284 77 E C -0.644 175.918 176.600 -0.064 0.000 1.018 77 E CA -0.751 55.597 56.400 -0.087 0.000 0.817 77 E CB 0.917 30.585 29.700 -0.053 0.000 1.078 77 E HN 0.402 nan 8.360 nan 0.000 0.396 78 I N 7.301 127.830 120.570 -0.069 0.000 2.308 78 I HA 0.009 4.179 4.170 -0.000 0.000 0.293 78 I C 1.026 177.122 176.117 -0.035 0.000 1.078 78 I CA 0.256 61.522 61.300 -0.058 0.000 1.292 78 I CB 0.424 38.380 38.000 -0.073 0.000 1.423 78 I HN 0.760 nan 8.210 nan 0.000 0.493 79 L N 3.976 125.187 121.223 -0.020 0.000 2.249 79 L HA 0.155 4.495 4.340 -0.000 0.000 0.207 79 L C 0.248 177.113 176.870 -0.009 0.000 1.090 79 L CA 0.801 55.635 54.840 -0.010 0.000 0.802 79 L CB -0.017 42.041 42.059 -0.001 0.000 0.947 79 L HN 0.563 nan 8.230 nan 0.000 0.453 80 D N -1.309 119.086 120.400 -0.009 0.000 2.706 80 D HA 0.470 5.110 4.640 -0.000 0.000 0.225 80 D C -1.365 174.927 176.300 -0.012 0.000 1.241 80 D CA -0.353 53.642 54.000 -0.008 0.000 0.784 80 D CB 1.936 42.736 40.800 -0.000 0.000 1.521 80 D HN -0.120 nan 8.370 nan 0.000 0.461 81 I N 1.497 122.057 120.570 -0.016 0.000 2.468 81 I HA 0.292 4.462 4.170 -0.000 0.000 0.284 81 I C -0.682 175.428 176.117 -0.012 0.000 1.038 81 I CA -0.915 60.373 61.300 -0.020 0.000 1.083 81 I CB 1.836 39.814 38.000 -0.037 0.000 1.223 81 I HN 0.015 nan 8.210 nan 0.000 0.443 82 K N 6.104 126.501 120.400 -0.005 0.000 2.159 82 K HA 0.757 5.077 4.320 -0.000 0.000 0.266 82 K C -0.603 175.997 176.600 -0.000 0.000 0.975 82 K CA -0.573 55.714 56.287 -0.000 0.000 0.865 82 K CB 1.825 34.328 32.500 0.005 0.000 1.087 82 K HN 0.479 nan 8.250 nan 0.000 0.446 83 V N 1.180 121.095 119.914 0.003 0.000 3.019 83 V HA 0.886 5.006 4.120 -0.000 0.000 0.317 83 V C 0.888 176.990 176.094 0.014 0.000 1.094 83 V CA -0.351 61.953 62.300 0.006 0.000 1.000 83 V CB 1.488 33.315 31.823 0.006 0.000 1.060 83 V HN 0.949 nan 8.190 nan 0.000 0.443 84 G N 1.019 109.831 108.800 0.019 0.000 2.529 84 G HA2 0.237 4.197 3.960 -0.000 0.000 0.277 84 G HA3 0.237 4.197 3.960 -0.000 0.000 0.277 84 G C 0.318 175.236 174.900 0.031 0.000 1.383 84 G CA -0.232 44.882 45.100 0.025 0.000 1.050 84 G HN 0.902 nan 8.290 nan 0.000 0.526 85 K N -1.019 119.401 120.400 0.033 0.000 2.393 85 K HA 0.131 4.451 4.320 -0.000 0.000 0.193 85 K C 0.669 177.298 176.600 0.049 0.000 1.026 85 K CA 0.286 56.595 56.287 0.036 0.000 1.064 85 K CB 0.457 32.974 32.500 0.028 0.000 0.833 85 K HN 0.483 nan 8.250 nan 0.000 0.521 86 Q N -0.068 119.768 119.800 0.060 0.000 2.313 86 Q HA 0.320 4.660 4.340 -0.000 0.000 0.255 86 Q C -1.344 174.719 176.000 0.105 0.000 0.944 86 Q CA -0.616 55.236 55.803 0.082 0.000 0.881 86 Q CB 1.839 30.615 28.738 0.063 0.000 1.375 86 Q HN 0.167 nan 8.270 nan 0.000 0.422 87 G N 1.457 110.350 108.800 0.154 0.000 2.461 87 G HA2 0.723 4.683 3.960 -0.000 0.000 0.329 87 G HA3 0.723 4.683 3.960 -0.000 0.000 0.329 87 G C -0.899 174.164 174.900 0.271 0.000 1.170 87 G CA -0.349 44.848 45.100 0.161 0.000 0.935 87 G HN 0.454 nan 8.290 nan 0.000 0.492 91 A N 2.133 125.001 122.820 0.080 0.000 2.318 91 A HA 1.022 5.342 4.320 -0.000 0.000 0.324 91 A C 0.093 177.711 177.584 0.057 0.000 1.170 91 A CA -0.525 51.554 52.037 0.071 0.000 0.810 91 A CB 1.050 20.088 19.000 0.064 0.000 1.198 91 A HN 2.072 nan 8.150 nan 0.000 0.484 92 A N 3.671 126.525 122.820 0.057 0.000 2.437 92 A HA 0.770 5.090 4.320 -0.000 0.000 0.293 92 A C -3.108 174.496 177.584 0.033 0.000 1.038 92 A CA -1.555 50.508 52.037 0.044 0.000 0.708 92 A CB 0.969 20.002 19.000 0.055 0.000 1.251 92 A HN 0.533 nan 8.150 nan 0.000 0.409 93 P HA 0.232 nan 4.420 nan 0.000 0.263 93 P C 1.177 178.484 177.300 0.012 0.000 1.175 93 P CA 2.287 65.396 63.100 0.016 0.000 0.761 93 P CB 0.577 32.283 31.700 0.010 0.000 0.794 94 G N 1.645 110.451 108.800 0.012 0.000 2.168 94 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.263 94 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.263 94 G C -0.185 174.721 174.900 0.012 0.000 0.977 94 G CA -0.238 44.867 45.100 0.008 0.000 0.659 94 G HN 0.501 nan 8.290 nan 0.000 0.533 95 L N -0.187 121.050 121.223 0.022 0.000 2.354 95 L HA 0.678 5.018 4.340 -0.000 0.000 0.269 95 L C 1.042 177.933 176.870 0.035 0.000 1.005 95 L CA 0.023 54.883 54.840 0.033 0.000 0.819 95 L CB 1.840 43.932 42.059 0.054 0.000 1.311 95 L HN 1.225 nan 8.230 nan 0.000 0.423 96 G N 1.504 110.325 108.800 0.034 0.000 2.782 96 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.228 96 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.228 96 G C 0.534 175.447 174.900 0.022 0.000 1.372 96 G CA -0.018 45.100 45.100 0.030 0.000 0.862 96 G HN 0.999 nan 8.290 nan 0.000 0.547 97 A N -0.896 121.934 122.820 0.018 0.000 2.014 97 A HA 0.302 4.622 4.320 -0.000 0.000 0.218 97 A C 2.332 179.925 177.584 0.014 0.000 1.163 97 A CA 1.954 53.999 52.037 0.014 0.000 0.652 97 A CB -0.267 18.739 19.000 0.010 0.000 0.808 97 A HN 1.093 nan 8.150 nan 0.000 0.449 98 L N -0.502 120.731 121.223 0.017 0.000 2.611 98 L HA 0.133 4.473 4.340 -0.000 0.000 0.229 98 L C 2.339 179.220 176.870 0.018 0.000 1.137 98 L CA 0.195 55.046 54.840 0.018 0.000 0.901 98 L CB -0.488 41.584 42.059 0.021 0.000 1.098 98 L HN 0.422 nan 8.230 nan 0.000 0.456 99 G N 1.275 110.087 108.800 0.019 0.000 2.597 99 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.222 99 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.222 99 G C 1.521 176.429 174.900 0.014 0.000 1.135 99 G CA 1.478 46.589 45.100 0.018 0.000 0.759 99 G HN 0.540 nan 8.290 nan 0.000 0.595 100 E N -0.721 119.486 120.200 0.012 0.000 2.435 100 E HA 0.210 4.560 4.350 -0.000 0.000 0.195 100 E C 2.227 178.833 176.600 0.010 0.000 1.029 100 E CA 1.100 57.506 56.400 0.010 0.000 0.865 100 E CB -0.226 29.479 29.700 0.008 0.000 0.833 100 E HN 0.392 nan 8.360 nan 0.000 0.510 101 S N -0.139 115.569 115.700 0.013 0.000 2.517 101 S HA 0.362 4.832 4.470 -0.000 0.000 0.214 101 S C 0.664 175.274 174.600 0.015 0.000 0.991 101 S CA -0.284 57.924 58.200 0.013 0.000 0.906 101 S CB -0.191 63.017 63.200 0.014 0.000 0.789 101 S HN 0.368 nan 8.310 nan 0.000 0.513 102 L N 1.859 123.093 121.223 0.017 0.000 2.421 102 L HA 0.408 4.748 4.340 -0.000 0.000 0.263 102 L C 0.841 177.720 176.870 0.015 0.000 1.122 102 L CA -0.505 54.347 54.840 0.019 0.000 0.804 102 L CB 0.549 42.623 42.059 0.024 0.000 1.150 102 L HN 0.032 nan 8.230 nan 0.000 0.457 103 N N -0.903 117.806 118.700 0.015 0.000 2.474 103 N HA 0.081 4.821 4.740 -0.000 0.000 0.224 103 N C -0.420 175.096 175.510 0.009 0.000 1.092 103 N CA 0.175 53.231 53.050 0.010 0.000 0.844 103 N CB 0.846 39.339 38.487 0.009 0.000 1.381 103 N HN 0.377 nan 8.380 nan 0.000 0.458 104 S N 2.058 117.764 115.700 0.011 0.000 2.519 104 S HA 0.528 4.998 4.470 -0.000 0.000 0.309 104 S C -2.607 171.999 174.600 0.011 0.000 1.100 104 S CA -0.962 57.242 58.200 0.008 0.000 1.059 104 S CB 2.406 65.609 63.200 0.005 0.000 1.008 104 S HN -0.032 nan 8.310 nan 0.000 0.478 105 P HA 0.192 nan 4.420 nan 0.000 0.266 105 P C -0.748 176.556 177.300 0.006 0.000 1.193 105 P CA 0.163 63.270 63.100 0.011 0.000 0.770 105 P CB 0.398 32.103 31.700 0.008 0.000 0.836 106 T N 1.215 115.775 114.554 0.009 0.000 3.041 106 T HA 0.448 4.798 4.350 -0.000 0.000 0.321 106 T C -0.804 173.897 174.700 0.001 0.000 1.184 106 T CA -0.503 61.598 62.100 0.002 0.000 1.050 106 T CB 1.438 70.312 68.868 0.010 0.000 1.159 106 T HN 0.185 nan 8.240 nan 0.000 0.469 107 T N 2.795 117.338 114.554 -0.018 0.000 2.908 107 T HA 0.766 5.116 4.350 -0.000 0.000 0.290 107 T C -0.898 173.781 174.700 -0.036 0.000 1.034 107 T CA -0.892 61.196 62.100 -0.020 0.000 1.010 107 T CB 1.870 70.706 68.868 -0.052 0.000 1.068 107 T HN 0.585 nan 8.240 nan 0.000 0.481 108 K N 2.137 122.529 120.400 -0.013 0.000 2.542 108 K HA 0.588 4.908 4.320 -0.000 0.000 0.259 108 K C -1.775 174.777 176.600 -0.079 0.000 0.932 108 K CA -0.691 55.518 56.287 -0.131 0.000 0.820 108 K CB 1.655 34.000 32.500 -0.259 0.000 1.345 108 K HN 0.471 nan 8.250 nan 0.000 0.432 109 L N 3.586 124.684 121.223 -0.208 0.000 2.331 109 L HA 0.553 4.893 4.340 -0.000 0.000 0.275 109 L C -1.033 175.673 176.870 -0.274 0.000 1.022 109 L CA -0.914 53.880 54.840 -0.076 0.000 0.812 109 L CB 1.094 43.121 42.059 -0.053 0.000 1.257 109 L HN 0.561 nan 8.230 nan 0.000 0.435 110 F N 2.651 122.584 119.950 -0.029 0.000 2.513 110 F HA 0.371 4.898 4.527 -0.000 0.000 0.358 110 F C -2.112 173.685 175.800 -0.005 0.000 1.118 110 F CA -2.247 55.738 58.000 -0.025 0.000 1.037 110 F CB 1.178 40.175 39.000 -0.006 0.000 1.276 110 F HN 0.184 nan 8.300 nan 0.000 0.446 111 P HA -0.017 nan 4.420 nan 0.000 0.261 111 P C -0.368 176.995 177.300 0.105 0.000 1.183 111 P CA 0.227 63.372 63.100 0.075 0.000 0.761 111 P CB 0.364 32.082 31.700 0.030 0.000 0.785 112 I N 4.040 124.660 120.570 0.083 0.000 2.312 112 I HA 0.190 4.360 4.170 -0.000 0.000 0.291 112 I C 0.767 176.913 176.117 0.049 0.000 1.031 112 I CA -0.006 61.335 61.300 0.068 0.000 1.293 112 I CB 0.039 38.072 38.000 0.055 0.000 1.403 112 I HN 0.358 nan 8.210 nan 0.000 0.484 113 E N 4.878 125.105 120.200 0.046 0.000 2.402 113 E HA 0.478 4.828 4.350 -0.000 0.000 0.244 113 E C 0.697 177.315 176.600 0.029 0.000 0.945 113 E CA -0.382 56.039 56.400 0.035 0.000 0.774 113 E CB 1.572 31.293 29.700 0.034 0.000 1.296 113 E HN 0.863 nan 8.360 nan 0.000 0.414 114 G N 4.121 112.935 108.800 0.024 0.000 2.591 114 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.298 114 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.298 114 G C 0.558 175.470 174.900 0.020 0.000 1.195 114 G CA 0.484 45.595 45.100 0.019 0.000 0.989 114 G HN 0.701 nan 8.290 nan 0.000 0.551 115 D N 1.789 122.200 120.400 0.018 0.000 2.338 115 D HA 0.176 4.816 4.640 -0.000 0.000 0.239 115 D C -0.117 176.196 176.300 0.021 0.000 1.095 115 D CA 0.897 54.906 54.000 0.016 0.000 0.888 115 D CB 0.008 40.815 40.800 0.011 0.000 0.899 115 D HN 0.361 nan 8.370 nan 0.000 0.525 116 D N 0.209 120.628 120.400 0.031 0.000 2.787 116 D HA 0.250 4.890 4.640 -0.000 0.000 0.246 116 D C -0.557 175.782 176.300 0.065 0.000 1.150 116 D CA -0.712 53.315 54.000 0.045 0.000 0.864 116 D CB 2.874 43.703 40.800 0.047 0.000 1.481 116 D HN -0.216 nan 8.370 nan 0.000 0.509 117 V N 2.089 122.053 119.914 0.083 0.000 2.348 117 V HA 0.190 4.310 4.120 -0.000 0.000 0.270 117 V C 0.358 176.574 176.094 0.203 0.000 1.037 117 V CA -0.785 61.595 62.300 0.133 0.000 0.872 117 V CB 1.320 33.198 31.823 0.091 0.000 1.002 117 V HN 0.293 nan 8.190 nan 0.000 0.464 118 V N 6.110 126.143 119.914 0.199 0.000 2.387 118 V HA 0.056 4.176 4.120 -0.000 0.000 0.260 118 V C 0.834 177.056 176.094 0.214 0.000 1.054 118 V CA 0.071 62.470 62.300 0.166 0.000 0.967 118 V CB -0.068 31.802 31.823 0.078 0.000 1.036 118 V HN 0.890 nan 8.190 nan 0.000 0.481 119 Y N 4.835 125.225 120.300 0.150 0.000 2.184 119 Y HA 0.028 4.578 4.550 -0.000 0.000 0.290 119 Y C 1.444 177.315 175.900 -0.050 0.000 1.129 119 Y CA 1.329 59.500 58.100 0.118 0.000 1.144 119 Y CB 0.537 39.103 38.460 0.176 0.000 0.995 119 Y HN 0.747 nan 8.280 nan 0.000 0.513 120 S N -3.293 112.512 115.700 0.174 0.000 2.703 120 S HA 0.142 4.612 4.470 -0.000 0.000 0.273 120 S C 0.665 175.304 174.600 0.065 0.000 1.178 120 S CA -0.195 58.045 58.200 0.067 0.000 0.838 120 S CB 0.757 64.054 63.200 0.162 0.000 1.178 120 S HN 0.159 nan 8.310 nan 0.000 0.494 121 T N 0.225 114.798 114.554 0.033 0.000 2.624 121 T HA -0.045 4.305 4.350 -0.000 0.000 0.268 121 T C 1.537 176.261 174.700 0.041 0.000 1.041 121 T CA 2.615 64.731 62.100 0.026 0.000 1.159 121 T CB -1.359 67.517 68.868 0.013 0.000 0.863 121 T HN 1.158 nan 8.240 nan 0.000 0.434 122 G N -0.082 108.748 108.800 0.051 0.000 3.284 122 G HA2 0.453 4.413 3.960 -0.000 0.000 0.236 122 G HA3 0.453 4.413 3.960 -0.000 0.000 0.236 122 G C -0.019 174.912 174.900 0.051 0.000 1.158 122 G CA -0.295 44.831 45.100 0.043 0.000 0.774 122 G HN 0.542 nan 8.290 nan 0.000 0.545 123 L N 0.680 121.955 121.223 0.086 0.000 2.482 123 L HA 0.577 4.917 4.340 -0.000 0.000 0.269 123 L C -1.039 175.914 176.870 0.139 0.000 0.967 123 L CA -0.803 54.090 54.840 0.088 0.000 0.851 123 L CB 1.740 43.843 42.059 0.073 0.000 1.242 123 L HN 0.022 nan 8.230 nan 0.000 0.404 124 R N 5.281 125.837 120.500 0.094 0.000 2.532 124 R HA 0.632 4.972 4.340 -0.000 0.000 0.297 124 R C -1.311 175.037 176.300 0.080 0.000 0.984 124 R CA -0.781 55.384 56.100 0.109 0.000 0.884 124 R CB 2.148 32.493 30.300 0.075 0.000 1.182 124 R HN 0.461 nan 8.270 nan 0.000 0.442 125 L N 3.783 125.067 121.223 0.103 0.000 2.357 125 L HA 0.497 4.837 4.340 -0.000 0.000 0.273 125 L C -1.896 174.996 176.870 0.037 0.000 1.080 125 L CA -2.339 52.535 54.840 0.056 0.000 0.803 125 L CB 0.855 42.950 42.059 0.059 0.000 1.174 125 L HN 0.298 nan 8.230 nan 0.000 0.443 126 P HA 0.012 nan 4.420 nan 0.000 0.271 126 P C -0.616 176.685 177.300 0.003 0.000 1.216 126 P CA -0.472 62.632 63.100 0.006 0.000 0.771 126 P CB 1.011 32.708 31.700 -0.006 0.000 0.864 127 L N 3.991 125.217 121.223 0.006 0.000 2.433 127 L HA 0.096 4.436 4.340 -0.000 0.000 0.275 127 L C 0.139 177.004 176.870 -0.008 0.000 1.128 127 L CA 0.910 55.752 54.840 0.002 0.000 0.875 127 L CB -0.440 41.624 42.059 0.009 0.000 1.171 127 L HN 0.317 nan 8.230 nan 0.000 0.463 128 Q N 6.873 126.665 119.800 -0.015 0.000 2.932 128 Q HA 0.379 4.719 4.340 -0.000 0.000 0.248 128 Q C -2.239 173.749 176.000 -0.020 0.000 0.982 128 Q CA -1.734 54.056 55.803 -0.022 0.000 0.730 128 Q CB 1.141 29.861 28.738 -0.030 0.000 1.249 128 Q HN 0.540 nan 8.270 nan 0.000 0.476 132 G N 4.334 112.910 108.800 -0.373 0.000 2.441 132 G HA2 0.215 4.175 3.960 -0.000 0.000 0.212 132 G HA3 0.215 4.175 3.960 -0.000 0.000 0.212 132 G C 0.349 175.129 174.900 -0.200 0.000 1.164 132 G CA 0.437 45.341 45.100 -0.327 0.000 0.811 132 G HN 0.286 nan 8.290 nan 0.000 0.535 133 V N 1.137 120.932 119.914 -0.200 0.000 2.384 133 V HA 0.655 4.775 4.120 -0.000 0.000 0.287 133 V C -0.834 175.158 176.094 -0.170 0.000 1.020 133 V CA -0.576 61.630 62.300 -0.155 0.000 0.850 133 V CB 1.628 33.375 31.823 -0.127 0.000 0.987 133 V HN 0.287 nan 8.190 nan 0.000 0.436 134 I N 3.599 124.073 120.570 -0.160 0.000 2.722 134 I HA 0.872 5.042 4.170 -0.000 0.000 0.292 134 I C -0.202 175.832 176.117 -0.138 0.000 1.267 134 I CA 0.109 61.306 61.300 -0.172 0.000 1.036 134 I CB 2.166 40.047 38.000 -0.199 0.000 1.281 134 I HN 0.786 nan 8.210 nan 0.000 0.423 135 G N 3.376 112.117 108.800 -0.099 0.000 2.368 135 G HA2 0.506 4.466 3.960 -0.000 0.000 0.293 135 G HA3 0.506 4.466 3.960 -0.000 0.000 0.293 135 G C -1.254 173.662 174.900 0.026 0.000 1.467 135 G CA -0.065 45.012 45.100 -0.038 0.000 0.804 135 G HN 0.659 nan 8.290 nan 0.000 0.535 136 T N -1.738 112.865 114.554 0.082 0.000 2.949 136 T HA 0.801 5.151 4.350 -0.000 0.000 0.287 136 T C 0.523 175.289 174.700 0.110 0.000 1.034 136 T CA 0.108 62.251 62.100 0.072 0.000 1.018 136 T CB 1.702 70.595 68.868 0.043 0.000 1.135 136 T HN 1.911 nan 8.240 nan 0.000 0.532 137 A N 2.819 125.669 122.820 0.051 0.000 2.488 137 A HA 0.552 4.872 4.320 -0.000 0.000 0.249 137 A C -2.073 175.508 177.584 -0.005 0.000 1.083 137 A CA -1.285 50.764 52.037 0.020 0.000 0.768 137 A CB -0.736 18.272 19.000 0.014 0.000 1.017 137 A HN 0.731 nan 8.150 nan 0.000 0.496 138 P HA 0.174 nan 4.420 nan 0.000 0.274 138 P C -2.130 175.148 177.300 -0.037 0.000 1.231 138 P CA -1.375 61.677 63.100 -0.080 0.000 0.790 138 P CB 0.437 32.015 31.700 -0.204 0.000 0.951 139 P HA -0.025 nan 4.420 nan 0.000 0.222 139 P C 0.992 178.286 177.300 -0.009 0.000 1.153 139 P CA 1.129 64.224 63.100 -0.007 0.000 0.798 139 P CB 0.068 31.769 31.700 0.001 0.000 0.796 140 G N 0.009 108.800 108.800 -0.015 0.000 3.075 140 G HA2 0.165 4.125 3.960 -0.000 0.000 0.156 140 G HA3 0.165 4.125 3.960 -0.000 0.000 0.156 140 G C -0.124 174.766 174.900 -0.017 0.000 1.403 140 G CA -0.300 44.793 45.100 -0.011 0.000 1.033 140 G HN -0.072 nan 8.290 nan 0.000 0.589 141 E N 1.685 121.877 120.200 -0.013 0.000 2.437 141 E HA 0.131 4.481 4.350 -0.000 0.000 0.263 141 E C -1.871 174.721 176.600 -0.014 0.000 1.030 141 E CA -0.910 55.483 56.400 -0.011 0.000 0.934 141 E CB 0.630 30.330 29.700 -0.001 0.000 0.943 141 E HN 0.156 nan 8.360 nan 0.000 0.444 142 P HA 0.217 nan 4.420 nan 0.000 0.272 142 P C -0.290 177.079 177.300 0.115 0.000 1.223 142 P CA 0.104 63.224 63.100 0.034 0.000 0.784 142 P CB 0.584 32.286 31.700 0.005 0.000 0.923 143 I N 1.356 122.010 120.570 0.139 0.000 2.465 143 I HA 0.260 4.430 4.170 -0.000 0.000 0.291 143 I C 0.884 177.125 176.117 0.208 0.000 1.014 143 I CA -0.954 60.431 61.300 0.142 0.000 1.093 143 I CB 1.494 39.473 38.000 -0.036 0.000 1.267 143 I HN 0.363 nan 8.210 nan 0.000 0.431 144 N N 4.202 122.950 118.700 0.080 0.000 2.345 144 N HA -0.056 4.684 4.740 -0.000 0.000 0.243 144 N C 0.600 176.017 175.510 -0.155 0.000 1.246 144 N CA 0.187 52.987 53.050 -0.417 0.000 0.863 144 N CB 0.675 38.903 38.487 -0.432 0.000 1.096 144 N HN 0.572 nan 8.380 nan 0.000 0.446 145 N N 2.208 120.795 118.700 -0.188 0.000 2.272 145 N HA -0.093 4.647 4.740 -0.000 0.000 0.185 145 N C 1.381 176.874 175.510 -0.028 0.000 1.014 145 N CA 1.046 54.068 53.050 -0.047 0.000 0.870 145 N CB -0.430 38.027 38.487 -0.049 0.000 0.975 145 N HN 0.714 nan 8.380 nan 0.000 0.433 146 G N -1.057 107.714 108.800 -0.048 0.000 2.848 146 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.208 146 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.208 146 G C 0.103 175.004 174.900 0.002 0.000 1.152 146 G CA 0.299 45.387 45.100 -0.020 0.000 0.789 146 G HN 0.162 nan 8.290 nan 0.000 0.531 147 T N 2.678 117.245 114.554 0.022 0.000 2.779 147 T HA 0.499 4.849 4.350 -0.000 0.000 0.280 147 T C -2.603 172.137 174.700 0.067 0.000 0.987 147 T CA -1.155 60.973 62.100 0.047 0.000 0.966 147 T CB 2.839 71.747 68.868 0.068 0.000 0.933 147 T HN -0.058 nan 8.240 nan 0.000 0.442 148 P HA 0.683 nan 4.420 nan 0.000 0.278 148 P C -0.094 177.211 177.300 0.008 0.000 1.258 148 P CA -0.207 62.868 63.100 -0.041 0.000 0.811 148 P CB 1.507 33.172 31.700 -0.058 0.000 1.063 149 G N -0.486 108.248 108.800 -0.110 0.000 2.561 149 G HA2 0.368 4.328 3.960 -0.000 0.000 0.310 149 G HA3 0.368 4.328 3.960 -0.000 0.000 0.310 149 G C -2.561 172.324 174.900 -0.025 0.000 1.292 149 G CA -0.733 44.391 45.100 0.039 0.000 0.811 149 G HN 0.081 nan 8.290 nan 0.000 0.482 150 P HA -0.100 nan 4.420 nan 0.000 0.217 150 P C 1.340 178.677 177.300 0.062 0.000 1.148 150 P CA 1.740 64.886 63.100 0.076 0.000 0.828 150 P CB -0.107 31.656 31.700 0.105 0.000 0.783 151 H N -2.426 116.652 119.070 0.013 0.000 2.551 151 H HA 0.236 4.792 4.556 -0.000 0.000 0.266 151 H C 1.188 176.514 175.328 -0.002 0.000 0.977 151 H CA 1.234 57.287 56.048 0.008 0.000 1.163 151 H CB -0.406 29.363 29.762 0.011 0.000 1.381 151 H HN 0.152 nan 8.280 nan 0.000 0.581 152 G N 0.149 108.616 108.800 -0.555 0.000 2.952 152 G HA2 0.082 4.042 3.960 -0.000 0.000 0.226 152 G HA3 0.082 4.042 3.960 -0.000 0.000 0.226 152 G C 0.684 175.210 174.900 -0.623 0.000 1.462 152 G CA 0.866 45.708 45.100 -0.430 0.000 1.157 152 G HN 1.284 nan 8.290 nan 0.000 0.544 153 G N 0.406 108.963 108.800 -0.406 0.000 2.512 153 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.254 153 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.254 153 G C 0.185 175.005 174.900 -0.133 0.000 1.199 153 G CA 0.916 45.902 45.100 -0.189 0.000 0.941 153 G HN 2.116 nan 8.290 nan 0.000 0.569 154 N N 1.782 120.431 118.700 -0.085 0.000 3.103 154 N HA 0.319 5.059 4.740 -0.000 0.000 0.305 154 N C 1.762 177.232 175.510 -0.067 0.000 1.232 154 N CA 0.176 53.186 53.050 -0.067 0.000 1.190 154 N CB -0.638 37.829 38.487 -0.034 0.000 1.461 154 N HN 0.491 nan 8.380 nan 0.000 0.538 155 L N -0.136 121.033 121.223 -0.090 0.000 2.313 155 L HA 0.014 4.354 4.340 -0.000 0.000 0.214 155 L C 0.094 176.933 176.870 -0.052 0.000 1.119 155 L CA 0.110 54.904 54.840 -0.078 0.000 0.809 155 L CB -0.300 41.701 42.059 -0.098 0.000 0.933 155 L HN 0.231 nan 8.230 nan 0.000 0.449 156 D N 1.627 122.000 120.400 -0.045 0.000 2.779 156 D HA -0.159 4.481 4.640 -0.000 0.000 0.223 156 D C 0.011 176.303 176.300 -0.013 0.000 1.227 156 D CA 0.947 54.947 54.000 -0.000 0.000 0.653 156 D CB -0.866 39.965 40.800 0.052 0.000 0.973 156 D HN 0.219 nan 8.370 nan 0.000 0.402 157 T N 0.092 114.618 114.554 -0.046 0.000 2.772 157 T HA 0.210 4.560 4.350 -0.000 0.000 0.288 157 T C 1.567 176.227 174.700 -0.067 0.000 0.994 157 T CA -0.858 61.208 62.100 -0.057 0.000 0.951 157 T CB 1.607 70.433 68.868 -0.069 0.000 0.933 157 T HN 0.242 nan 8.240 nan 0.000 0.447 158 K N 1.959 122.318 120.400 -0.068 0.000 2.362 158 K HA -0.037 4.283 4.320 -0.000 0.000 0.200 158 K C 0.601 177.147 176.600 -0.089 0.000 1.046 158 K CA 1.080 57.326 56.287 -0.070 0.000 0.952 158 K CB 0.204 32.658 32.500 -0.076 0.000 0.753 158 K HN 0.294 nan 8.250 nan 0.000 0.466 159 D N 1.210 121.548 120.400 -0.103 0.000 2.349 159 D HA 0.047 4.687 4.640 -0.000 0.000 0.224 159 D C 0.269 176.519 176.300 -0.084 0.000 1.029 159 D CA 0.461 54.402 54.000 -0.098 0.000 0.879 159 D CB 0.127 40.861 40.800 -0.110 0.000 0.906 159 D HN 0.329 nan 8.370 nan 0.000 0.528 160 I N 2.657 123.173 120.570 -0.090 0.000 2.227 160 I HA 0.056 4.226 4.170 -0.000 0.000 0.297 160 I C 0.627 176.688 176.117 -0.093 0.000 1.173 160 I CA -0.026 61.216 61.300 -0.096 0.000 1.356 160 I CB -0.261 37.672 38.000 -0.113 0.000 1.485 160 I HN -0.178 nan 8.210 nan 0.000 0.604 161 K N 5.171 125.524 120.400 -0.077 0.000 2.469 161 K HA 0.707 5.027 4.320 -0.000 0.000 0.268 161 K C -3.135 173.433 176.600 -0.054 0.000 1.027 161 K CA -2.206 54.042 56.287 -0.065 0.000 0.893 161 K CB 1.150 33.615 32.500 -0.057 0.000 1.460 161 K HN -0.180 nan 8.250 nan 0.000 0.449 162 P HA 0.010 nan 4.420 nan 0.000 0.266 162 P C 0.499 177.784 177.300 -0.026 0.000 1.195 162 P CA 1.515 64.595 63.100 -0.033 0.000 0.768 162 P CB 0.468 32.153 31.700 -0.024 0.000 0.838 163 G N 1.200 109.987 108.800 -0.022 0.000 2.225 163 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.254 163 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.254 163 G C 0.332 175.225 174.900 -0.012 0.000 0.988 163 G CA 0.164 45.258 45.100 -0.011 0.000 0.625 163 G HN 0.619 nan 8.290 nan 0.000 0.527 164 T N 1.921 116.458 114.554 -0.028 0.000 2.889 164 T HA 0.554 4.904 4.350 -0.000 0.000 0.291 164 T C 0.220 174.883 174.700 -0.061 0.000 0.995 164 T CA 0.615 62.694 62.100 -0.034 0.000 1.092 164 T CB 1.485 70.325 68.868 -0.047 0.000 0.954 164 T HN 0.192 nan 8.240 nan 0.000 0.506 165 T N 3.174 117.689 114.554 -0.064 0.000 2.749 165 T HA 0.498 4.848 4.350 -0.000 0.000 0.287 165 T C -0.049 174.511 174.700 -0.234 0.000 0.970 165 T CA -0.560 61.441 62.100 -0.166 0.000 0.980 165 T CB 0.769 69.541 68.868 -0.159 0.000 0.924 165 T HN 0.314 nan 8.240 nan 0.000 0.456 166 V N 3.910 123.644 119.914 -0.300 0.000 2.532 166 V HA 0.492 4.612 4.120 -0.000 0.000 0.295 166 V C -1.061 174.800 176.094 -0.389 0.000 1.041 166 V CA -0.958 61.200 62.300 -0.237 0.000 0.926 166 V CB 0.948 32.680 31.823 -0.152 0.000 0.992 166 V HN 0.786 nan 8.190 nan 0.000 0.457 167 Y N 4.203 124.524 120.300 0.035 0.000 2.350 167 Y HA 0.753 5.303 4.550 0.000 0.000 0.338 167 Y C -0.154 175.778 175.900 0.053 0.000 0.961 167 Y CA -0.554 57.605 58.100 0.098 0.000 1.100 167 Y CB 1.618 40.253 38.460 0.293 0.000 1.179 167 Y HN 0.410 nan 8.280 nan 0.000 0.454 168 L N 5.458 126.770 121.223 0.147 0.000 2.350 168 L HA 0.649 4.989 4.340 -0.000 0.000 0.260 168 L C -2.532 174.384 176.870 0.076 0.000 1.015 168 L CA -2.380 52.506 54.840 0.078 0.000 0.821 168 L CB 2.891 44.959 42.059 0.015 0.000 1.370 168 L HN 0.363 nan 8.230 nan 0.000 0.416 169 P HA 0.136 nan 4.420 nan 0.000 0.278 169 P C -0.921 176.394 177.300 0.025 0.000 1.238 169 P CA -0.304 62.821 63.100 0.042 0.000 0.794 169 P CB 1.520 33.248 31.700 0.047 0.000 0.955 170 V N 4.014 123.931 119.914 0.006 0.000 2.334 170 V HA 0.123 4.243 4.120 -0.000 0.000 0.267 170 V C 1.208 177.296 176.094 -0.009 0.000 1.040 170 V CA 0.171 62.462 62.300 -0.014 0.000 0.866 170 V CB 0.646 32.451 31.823 -0.031 0.000 1.019 170 V HN 0.540 nan 8.190 nan 0.000 0.468 171 E N 2.930 123.127 120.200 -0.005 0.000 2.473 171 E HA 0.145 4.495 4.350 -0.000 0.000 0.204 171 E C 0.222 176.817 176.600 -0.008 0.000 0.994 171 E CA 0.462 56.862 56.400 -0.000 0.000 0.945 171 E CB 1.506 31.214 29.700 0.013 0.000 0.990 171 E HN 0.645 nan 8.360 nan 0.000 0.493 172 V N -1.424 118.476 119.914 -0.023 0.000 3.078 172 V HA 0.476 4.596 4.120 -0.000 0.000 0.311 172 V C -0.576 175.480 176.094 -0.063 0.000 1.138 172 V CA -1.288 60.997 62.300 -0.025 0.000 1.007 172 V CB 2.162 33.978 31.823 -0.013 0.000 1.045 172 V HN -0.277 nan 8.190 nan 0.000 0.432 173 D N 2.209 122.588 120.400 -0.036 0.000 2.520 173 D HA 0.418 5.058 4.640 -0.000 0.000 0.243 173 D C 1.306 177.410 176.300 -0.327 0.000 1.160 173 D CA 2.268 56.232 54.000 -0.059 0.000 0.877 173 D CB 0.786 41.644 40.800 0.097 0.000 1.150 173 D HN 1.594 nan 8.370 nan 0.000 0.494 174 G N 2.133 110.578 108.800 -0.591 0.000 2.176 174 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.253 174 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.253 174 G C 1.071 175.598 174.900 -0.622 0.000 0.979 174 G CA 0.608 44.929 45.100 -1.298 0.000 0.641 174 G HN 1.346 nan 8.290 nan 0.000 0.530 175 A N -1.203 121.431 122.820 -0.309 0.000 2.066 175 A HA -0.231 4.089 4.320 -0.000 0.000 0.231 175 A C 1.433 178.961 177.584 -0.094 0.000 0.465 175 A CA 2.110 54.059 52.037 -0.146 0.000 1.110 175 A CB -1.668 17.271 19.000 -0.102 0.000 1.434 175 A HN 2.166 nan 8.150 nan 0.000 0.706 176 L N -2.103 119.054 121.223 -0.110 0.000 3.571 176 L HA -0.162 4.178 4.340 -0.000 0.000 0.630 176 L C -0.034 176.856 176.870 0.033 0.000 1.265 176 L CA 0.433 55.269 54.840 -0.007 0.000 0.998 176 L CB -1.416 40.655 42.059 0.020 0.000 1.574 176 L HN 0.912 nan 8.230 nan 0.000 0.867 177 L N 2.181 123.436 121.223 0.054 0.000 2.349 177 L HA 0.768 5.108 4.340 -0.000 0.000 0.275 177 L C 0.488 177.425 176.870 0.111 0.000 1.115 177 L CA 0.970 55.846 54.840 0.061 0.000 0.820 177 L CB 1.408 43.508 42.059 0.068 0.000 1.135 177 L HN 0.382 nan 8.230 nan 0.000 0.445 178 A N 5.498 128.327 122.820 0.015 0.000 2.486 178 A HA 0.790 5.110 4.320 -0.000 0.000 0.300 178 A C -1.686 175.803 177.584 -0.157 0.000 1.048 178 A CA -0.559 51.487 52.037 0.015 0.000 0.696 178 A CB 1.403 20.428 19.000 0.043 0.000 1.278 178 A HN 0.874 nan 8.150 nan 0.000 0.405 179 L N -0.601 120.475 121.223 -0.246 0.000 2.424 179 L HA 1.098 5.438 4.340 -0.000 0.000 0.258 179 L C 0.063 176.825 176.870 -0.180 0.000 0.995 179 L CA 0.023 54.689 54.840 -0.290 0.000 0.821 179 L CB 1.479 43.238 42.059 -0.500 0.000 1.383 179 L HN 1.471 nan 8.230 nan 0.000 0.410 180 G N -0.503 108.193 108.800 -0.174 0.000 2.570 180 G HA2 0.445 4.405 3.960 -0.000 0.000 0.310 180 G HA3 0.445 4.405 3.960 -0.000 0.000 0.310 180 G C -1.227 173.564 174.900 -0.182 0.000 1.266 180 G CA 0.133 45.147 45.100 -0.144 0.000 0.825 180 G HN 1.070 nan 8.290 nan 0.000 0.483 181 D N -0.541 119.754 120.400 -0.174 0.000 2.828 181 D HA -0.145 4.495 4.640 -0.000 0.000 0.241 181 D C 0.207 176.284 176.300 -0.371 0.000 1.142 181 D CA 0.493 54.353 54.000 -0.234 0.000 0.755 181 D CB -1.335 39.328 40.800 -0.228 0.000 1.014 181 D HN 0.488 nan 8.370 nan 0.000 0.420 182 L N 1.305 122.375 121.223 -0.255 0.000 2.417 182 L HA 0.414 4.754 4.340 -0.000 0.000 0.268 182 L C 0.952 177.694 176.870 -0.213 0.000 1.158 182 L CA -0.276 54.409 54.840 -0.259 0.000 0.819 182 L CB 0.897 42.881 42.059 -0.125 0.000 1.112 182 L HN 0.281 nan 8.230 nan 0.000 0.458 183 H N 0.180 119.198 119.070 -0.086 0.000 2.637 183 H HA 0.349 4.905 4.556 -0.000 0.000 0.363 183 H C 0.182 175.462 175.328 -0.080 0.000 1.131 183 H CA -0.662 55.331 56.048 -0.092 0.000 1.183 183 H CB 2.059 31.760 29.762 -0.102 0.000 1.637 183 H HN 0.725 nan 8.280 nan 0.000 0.531 184 A N 2.022 124.872 122.820 0.049 0.000 2.132 184 A HA 0.543 4.863 4.320 -0.000 0.000 0.213 184 A C 0.839 178.410 177.584 -0.022 0.000 1.154 184 A CA 1.023 53.061 52.037 0.002 0.000 0.753 184 A CB 0.152 19.148 19.000 -0.006 0.000 0.826 184 A HN 0.695 nan 8.150 nan 0.000 0.469 188 D N -0.101 120.258 120.400 -0.068 0.000 2.583 188 D HA 0.393 5.033 4.640 -0.000 0.000 0.232 188 D C 1.478 177.759 176.300 -0.032 0.000 1.128 188 D CA 2.400 56.367 54.000 -0.055 0.000 0.859 188 D CB 1.027 41.792 40.800 -0.059 0.000 1.169 188 D HN 1.559 nan 8.370 nan 0.000 0.481 189 G N 2.766 111.553 108.800 -0.021 0.000 2.308 189 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.221 189 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.221 189 G C 0.474 175.363 174.900 -0.018 0.000 1.032 189 G CA 0.267 45.360 45.100 -0.012 0.000 0.623 189 G HN 0.698 nan 8.290 nan 0.000 0.506 190 E N 0.207 120.387 120.200 -0.034 0.000 2.238 190 E HA -0.304 4.046 4.350 -0.000 0.000 0.219 190 E C 1.590 178.171 176.600 -0.031 0.000 1.275 190 E CA 0.857 57.228 56.400 -0.050 0.000 0.714 190 E CB -1.231 28.441 29.700 -0.048 0.000 1.154 190 E HN 1.426 nan 8.360 nan 0.000 0.363 191 I N -2.298 118.259 120.570 -0.021 0.000 2.493 191 I HA -0.149 4.021 4.170 -0.000 0.000 0.254 191 I C 1.923 178.043 176.117 0.004 0.000 1.160 191 I CA 1.073 62.370 61.300 -0.006 0.000 1.445 191 I CB -0.319 37.679 38.000 -0.003 0.000 1.086 191 I HN 0.321 nan 8.210 nan 0.000 0.433 192 L N -0.350 120.875 121.223 0.003 0.000 2.093 192 L HA 0.042 4.382 4.340 -0.000 0.000 0.208 192 L C 1.814 178.701 176.870 0.028 0.000 1.085 192 L CA 2.163 57.016 54.840 0.021 0.000 0.755 192 L CB 0.083 42.160 42.059 0.030 0.000 0.904 192 L HN 0.521 nan 8.230 nan 0.000 0.435 193 I N -3.725 116.854 120.570 0.015 0.000 4.000 193 I HA -0.159 4.011 4.170 -0.000 0.000 0.302 193 I C -0.255 175.863 176.117 0.001 0.000 0.480 193 I CA 0.528 61.846 61.300 0.029 0.000 1.246 193 I CB -0.914 37.129 38.000 0.072 0.000 3.719 193 I HN 0.301 nan 8.210 nan 0.000 1.079 194 C N 0.348 119.627 119.300 -0.034 0.000 3.080 194 C HA 0.990 5.450 4.460 -0.000 0.000 0.307 194 C C 0.891 175.722 174.990 -0.264 0.000 1.311 194 C CA -0.082 58.861 59.018 -0.124 0.000 1.533 194 C CB 0.650 28.369 27.740 -0.034 0.000 1.970 194 C HN 0.757 nan 8.230 nan 0.000 0.467 195 G N 0.028 108.481 108.800 -0.579 0.000 2.583 195 G HA2 0.548 4.508 3.960 -0.000 0.000 0.280 195 G HA3 0.548 4.508 3.960 -0.000 0.000 0.280 195 G C -0.689 173.945 174.900 -0.442 0.000 1.376 195 G CA -0.616 44.095 45.100 -0.647 0.000 1.043 195 G HN 1.098 nan 8.290 nan 0.000 0.538 196 V N 1.987 121.670 119.914 -0.383 0.000 2.377 196 V HA 0.085 4.205 4.120 -0.000 0.000 0.254 196 V C -0.014 176.013 176.094 -0.111 0.000 1.060 196 V CA -0.183 61.917 62.300 -0.333 0.000 1.068 196 V CB -0.013 31.559 31.823 -0.418 0.000 1.113 196 V HN 0.478 nan 8.190 nan 0.000 0.484 197 E N 4.703 124.883 120.200 -0.033 0.000 2.376 197 E HA 0.441 4.791 4.350 -0.000 0.000 0.266 197 E C -0.327 176.315 176.600 0.071 0.000 1.009 197 E CA 0.136 56.572 56.400 0.060 0.000 0.902 197 E CB 2.078 31.780 29.700 0.003 0.000 0.972 197 E HN 0.590 nan 8.360 nan 0.000 0.439 198 I N 0.600 121.203 120.570 0.055 0.000 2.841 198 I HA 0.388 4.558 4.170 -0.000 0.000 0.298 198 I C -1.104 175.021 176.117 0.014 0.000 1.304 198 I CA -0.644 60.682 61.300 0.042 0.000 1.019 198 I CB 1.844 39.866 38.000 0.037 0.000 1.282 198 I HN 0.537 nan 8.210 nan 0.000 0.432 199 A N 3.636 126.469 122.820 0.021 0.000 2.304 199 A HA 0.914 5.234 4.320 -0.000 0.000 0.271 199 A C 0.071 177.658 177.584 0.004 0.000 1.091 199 A CA 0.511 52.553 52.037 0.009 0.000 0.812 199 A CB 0.733 19.745 19.000 0.020 0.000 1.056 199 A HN 1.060 nan 8.150 nan 0.000 0.489 200 G N -1.103 107.697 108.800 -0.001 0.000 2.489 200 G HA2 0.625 4.585 3.960 -0.000 0.000 0.305 200 G HA3 0.625 4.585 3.960 -0.000 0.000 0.305 200 G C -0.749 174.156 174.900 0.009 0.000 1.311 200 G CA 0.273 45.374 45.100 0.001 0.000 0.813 200 G HN 1.629 nan 8.290 nan 0.000 0.480 201 T N -2.371 112.190 114.554 0.011 0.000 2.921 201 T HA 0.656 5.006 4.350 -0.000 0.000 0.297 201 T C -1.109 173.608 174.700 0.028 0.000 1.013 201 T CA -0.633 61.485 62.100 0.029 0.000 0.990 201 T CB 1.710 70.593 68.868 0.026 0.000 1.023 201 T HN 0.847 nan 8.240 nan 0.000 0.447 202 V N 3.814 123.763 119.914 0.058 0.000 2.398 202 V HA 0.542 4.662 4.120 -0.000 0.000 0.286 202 V C 0.263 176.415 176.094 0.095 0.000 1.026 202 V CA -0.593 61.734 62.300 0.044 0.000 0.868 202 V CB 1.723 33.544 31.823 -0.004 0.000 0.982 202 V HN 1.138 nan 8.190 nan 0.000 0.443 203 T N 6.924 121.511 114.554 0.054 0.000 2.767 203 T HA 0.766 5.116 4.350 -0.000 0.000 0.284 203 T C -0.494 174.234 174.700 0.047 0.000 0.973 203 T CA -0.398 61.740 62.100 0.063 0.000 0.996 203 T CB 1.089 69.976 68.868 0.033 0.000 0.927 203 T HN 0.536 nan 8.240 nan 0.000 0.456 204 L N -0.139 121.130 121.223 0.076 0.000 2.409 204 L HA 0.840 5.180 4.340 -0.000 0.000 0.255 204 L C -0.816 176.082 176.870 0.047 0.000 1.027 204 L CA -1.203 53.661 54.840 0.041 0.000 0.834 204 L CB 1.833 43.903 42.059 0.019 0.000 1.426 204 L HN 0.472 nan 8.230 nan 0.000 0.411 205 K N 0.622 121.032 120.400 0.017 0.000 2.270 205 K HA 0.797 5.117 4.320 -0.000 0.000 0.255 205 K C -1.806 174.797 176.600 0.004 0.000 0.936 205 K CA -0.862 55.435 56.287 0.016 0.000 0.809 205 K CB 2.357 34.860 32.500 0.005 0.000 1.131 205 K HN 0.708 nan 8.250 nan 0.000 0.427 206 V N 5.303 125.227 119.914 0.017 0.000 2.407 206 V HA 0.480 4.600 4.120 -0.000 0.000 0.291 206 V C -1.576 174.523 176.094 0.009 0.000 1.018 206 V CA -0.606 61.701 62.300 0.011 0.000 0.842 206 V CB 1.396 33.243 31.823 0.040 0.000 0.996 206 V HN 0.860 nan 8.190 nan 0.000 0.426 207 N N 4.898 123.597 118.700 -0.001 0.000 2.314 207 N HA 0.531 5.271 4.740 -0.000 0.000 0.304 207 N C -0.974 174.545 175.510 0.015 0.000 1.073 207 N CA -0.414 52.643 53.050 0.011 0.000 0.822 207 N CB 2.444 40.940 38.487 0.015 0.000 1.280 207 N HN 0.447 nan 8.380 nan 0.000 0.489 208 V N 2.156 122.080 119.914 0.017 0.000 2.465 208 V HA 0.286 4.406 4.120 -0.000 0.000 0.279 208 V C 0.159 176.265 176.094 0.021 0.000 1.045 208 V CA -0.326 61.982 62.300 0.015 0.000 0.938 208 V CB 0.998 32.825 31.823 0.007 0.000 0.986 208 V HN 0.426 nan 8.190 nan 0.000 0.467 209 K N 4.272 124.686 120.400 0.023 0.000 2.376 209 K HA 0.465 4.785 4.320 -0.000 0.000 0.257 209 K C 0.202 176.793 176.600 -0.015 0.000 0.939 209 K CA -0.750 55.545 56.287 0.013 0.000 0.809 209 K CB 2.235 34.755 32.500 0.033 0.000 1.121 209 K HN 0.431 nan 8.250 nan 0.000 0.425 210 K N 0.797 121.185 120.400 -0.020 0.000 2.361 210 K HA -0.001 4.319 4.320 -0.000 0.000 0.196 210 K C 0.226 176.800 176.600 -0.044 0.000 1.039 210 K CA 0.448 56.719 56.287 -0.025 0.000 1.001 210 K CB 0.588 33.079 32.500 -0.015 0.000 0.795 210 K HN 0.575 nan 8.250 nan 0.000 0.495 211 E N 1.968 122.129 120.200 -0.065 0.000 2.081 211 E HA 0.103 4.453 4.350 -0.000 0.000 0.276 211 E C -0.399 176.099 176.600 -0.170 0.000 0.950 211 E CA -0.337 56.006 56.400 -0.095 0.000 0.776 211 E CB 0.908 30.556 29.700 -0.087 0.000 1.094 211 E HN 0.012 nan 8.360 nan 0.000 0.402 215 P HA 0.451 nan 4.420 nan 0.000 0.268 215 P C -0.882 176.503 177.300 0.142 0.000 1.204 215 P CA -0.034 63.138 63.100 0.120 0.000 0.768 215 P CB 0.655 32.416 31.700 0.103 0.000 0.842 216 L N 4.646 125.933 121.223 0.107 0.000 2.322 216 L HA 0.568 4.908 4.340 -0.000 0.000 0.269 216 L C -2.142 174.757 176.870 0.049 0.000 1.012 216 L CA -2.526 52.376 54.840 0.104 0.000 0.815 216 L CB 1.374 43.502 42.059 0.115 0.000 1.295 216 L HN 0.211 nan 8.230 nan 0.000 0.438 217 P HA 0.379 nan 4.420 nan 0.000 0.272 217 P C -1.236 176.064 177.300 0.000 0.000 1.230 217 P CA -0.272 62.844 63.100 0.027 0.000 0.788 217 P CB 0.965 32.649 31.700 -0.028 0.000 0.949 218 A N 0.911 123.744 122.820 0.022 0.000 2.609 218 A HA 0.818 5.138 4.320 -0.000 0.000 0.291 218 A C -1.586 175.976 177.584 -0.036 0.000 1.096 218 A CA -0.501 51.437 52.037 -0.165 0.000 0.684 218 A CB 0.942 19.721 19.000 -0.369 0.000 1.282 218 A HN 0.508 nan 8.150 nan 0.000 0.412 219 L N -1.870 119.216 121.223 -0.228 0.000 2.600 219 L HA 0.905 5.245 4.340 -0.000 0.000 0.257 219 L C -0.822 176.024 176.870 -0.040 0.000 1.048 219 L CA -0.669 54.154 54.840 -0.027 0.000 0.869 219 L CB 1.938 43.952 42.059 -0.075 0.000 1.482 219 L HN 0.800 nan 8.230 nan 0.000 0.408 220 K N 0.312 120.780 120.400 0.115 0.000 2.507 220 K HA 0.695 5.015 4.320 -0.000 0.000 0.251 220 K C -0.702 175.956 176.600 0.097 0.000 0.943 220 K CA -0.008 56.383 56.287 0.173 0.000 0.794 220 K CB 1.862 34.553 32.500 0.318 0.000 1.188 220 K HN 1.043 nan 8.250 nan 0.000 0.428 221 T N -0.455 114.161 114.554 0.103 0.000 2.888 221 T HA 0.192 4.542 4.350 -0.000 0.000 0.283 221 T C 0.843 175.603 174.700 0.101 0.000 1.013 221 T CA -0.423 61.726 62.100 0.082 0.000 0.938 221 T CB 0.649 69.566 68.868 0.083 0.000 1.298 221 T HN 0.509 nan 8.240 nan 0.000 0.580 222 D N 0.536 120.986 120.400 0.084 0.000 2.263 222 D HA -0.050 4.590 4.640 -0.000 0.000 0.208 222 D C 1.929 178.288 176.300 0.099 0.000 0.971 222 D CA 1.945 55.992 54.000 0.079 0.000 0.867 222 D CB -0.030 40.804 40.800 0.056 0.000 0.929 222 D HN 0.837 nan 8.370 nan 0.000 0.492 223 T N -3.704 110.940 114.554 0.151 0.000 2.964 223 T HA 0.093 4.443 4.350 -0.000 0.000 0.250 223 T C 0.495 175.207 174.700 0.020 0.000 0.982 223 T CA -0.182 61.997 62.100 0.132 0.000 0.959 223 T CB 0.605 69.616 68.868 0.237 0.000 1.141 223 T HN -0.052 nan 8.240 nan 0.000 0.494 224 H N -0.332 118.829 119.070 0.151 0.000 2.821 224 H HA 0.703 5.259 4.556 -0.000 0.000 0.373 224 H C -1.412 174.042 175.328 0.210 0.000 1.165 224 H CA -1.123 55.047 56.048 0.203 0.000 1.154 224 H CB 1.712 31.572 29.762 0.163 0.000 1.765 224 H HN 0.201 nan 8.280 nan 0.000 0.549 228 I N 1.756 122.276 120.570 -0.083 0.000 2.493 228 I HA 0.878 5.048 4.170 -0.000 0.000 0.298 228 I C 0.352 176.461 176.117 -0.013 0.000 0.998 228 I CA -1.058 60.217 61.300 -0.042 0.000 1.137 228 I CB 1.244 39.207 38.000 -0.061 0.000 1.310 228 I HN 1.197 nan 8.210 nan 0.000 0.445 229 A N 4.033 126.854 122.820 0.002 0.000 2.520 229 A HA 0.799 5.119 4.320 -0.000 0.000 0.298 229 A C -0.836 176.753 177.584 0.008 0.000 1.051 229 A CA -0.423 51.620 52.037 0.010 0.000 0.690 229 A CB 1.533 20.547 19.000 0.025 0.000 1.281 229 A HN 0.614 nan 8.150 nan 0.000 0.402 230 S N -0.125 115.580 115.700 0.007 0.000 2.536 230 S HA 0.942 5.412 4.470 -0.000 0.000 0.298 230 S C -0.105 174.506 174.600 0.019 0.000 1.083 230 S CA 0.054 58.260 58.200 0.009 0.000 0.995 230 S CB 1.801 65.000 63.200 -0.001 0.000 1.058 230 S HN 1.947 nan 8.310 nan 0.000 0.488 231 A N 1.113 123.945 122.820 0.020 0.000 2.557 231 A HA 0.689 5.009 4.320 -0.000 0.000 0.292 231 A C 0.341 177.938 177.584 0.021 0.000 1.139 231 A CA -0.541 51.510 52.037 0.023 0.000 0.665 231 A CB 0.407 19.420 19.000 0.022 0.000 1.285 231 A HN 0.585 nan 8.150 nan 0.000 0.433 232 E N 0.225 120.438 120.200 0.022 0.000 2.110 232 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 232 E C 0.862 177.473 176.600 0.018 0.000 0.988 232 E CA 1.973 58.385 56.400 0.020 0.000 0.804 232 E CB -0.272 29.440 29.700 0.019 0.000 0.745 232 E HN 0.810 nan 8.360 nan 0.000 0.458 233 T N -1.756 112.808 114.554 0.017 0.000 2.888 233 T HA 0.326 4.676 4.350 -0.000 0.000 0.284 233 T C 0.936 175.646 174.700 0.017 0.000 1.017 233 T CA -0.780 61.330 62.100 0.016 0.000 1.022 233 T CB 1.917 70.793 68.868 0.015 0.000 1.013 233 T HN -0.123 nan 8.240 nan 0.000 0.465 234 L N 1.339 122.572 121.223 0.016 0.000 2.127 234 L HA -0.032 4.308 4.340 -0.000 0.000 0.211 234 L C 2.007 178.889 176.870 0.020 0.000 1.089 234 L CA 1.894 56.745 54.840 0.018 0.000 0.757 234 L CB -0.888 41.181 42.059 0.017 0.000 0.899 234 L HN 0.784 nan 8.230 nan 0.000 0.434 235 D N -0.252 120.158 120.400 0.018 0.000 2.092 235 D HA -0.219 4.421 4.640 -0.000 0.000 0.193 235 D C 2.064 178.376 176.300 0.020 0.000 0.994 235 D CA 1.727 55.738 54.000 0.018 0.000 0.828 235 D CB 0.002 40.810 40.800 0.014 0.000 0.963 235 D HN 0.512 nan 8.370 nan 0.000 0.450 236 A N 1.230 124.061 122.820 0.018 0.000 1.930 236 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 236 A C 2.336 179.934 177.584 0.023 0.000 1.175 236 A CA 2.040 54.088 52.037 0.019 0.000 0.627 236 A CB -0.548 18.463 19.000 0.018 0.000 0.815 236 A HN 0.251 nan 8.150 nan 0.000 0.443 237 A N -0.073 122.762 122.820 0.024 0.000 1.898 237 A HA 0.187 4.507 4.320 -0.000 0.000 0.216 237 A C 2.505 180.111 177.584 0.036 0.000 1.181 237 A CA 1.990 54.043 52.037 0.027 0.000 0.620 237 A CB -1.020 17.994 19.000 0.023 0.000 0.819 237 A HN 1.013 nan 8.150 nan 0.000 0.442 238 A N -0.475 122.368 122.820 0.039 0.000 1.865 238 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 238 A C 2.245 179.862 177.584 0.056 0.000 1.191 238 A CA 1.966 54.035 52.037 0.054 0.000 0.623 238 A CB -1.079 17.948 19.000 0.044 0.000 0.826 238 A HN 0.416 nan 8.150 nan 0.000 0.444 239 V N -0.320 119.615 119.914 0.035 0.000 2.343 239 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 239 V C 2.759 178.863 176.094 0.017 0.000 1.051 239 V CA 2.426 64.739 62.300 0.021 0.000 1.036 239 V CB -0.712 31.119 31.823 0.014 0.000 0.654 239 V HN 0.701 nan 8.190 nan 0.000 0.451 240 Q N 0.276 120.090 119.800 0.024 0.000 2.079 240 Q HA -0.081 4.259 4.340 -0.000 0.000 0.200 240 Q C 2.178 178.197 176.000 0.031 0.000 0.974 240 Q CA 1.991 57.809 55.803 0.024 0.000 0.840 240 Q CB -0.628 28.126 28.738 0.026 0.000 0.898 240 Q HN 0.585 nan 8.270 nan 0.000 0.430 241 A N -0.668 122.180 122.820 0.047 0.000 1.917 241 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 241 A C 2.282 179.905 177.584 0.066 0.000 1.182 241 A CA 2.159 54.240 52.037 0.073 0.000 0.633 241 A CB -1.150 17.915 19.000 0.107 0.000 0.819 241 A HN 0.499 nan 8.150 nan 0.000 0.448 242 T N -0.146 114.424 114.554 0.027 0.000 2.674 242 T HA -0.129 4.221 4.350 -0.000 0.000 0.265 242 T C 1.951 176.546 174.700 -0.176 0.000 1.039 242 T CA 1.668 63.670 62.100 -0.163 0.000 1.150 242 T CB -0.219 68.579 68.868 -0.117 0.000 0.864 242 T HN 0.534 nan 8.240 nan 0.000 0.427 243 K N 0.867 121.223 120.400 -0.072 0.000 2.103 243 K HA -0.038 4.282 4.320 -0.000 0.000 0.207 243 K C 0.980 177.580 176.600 0.001 0.000 1.048 243 K CA 0.633 56.896 56.287 -0.040 0.000 0.930 243 K CB -0.177 32.316 32.500 -0.012 0.000 0.716 243 K HN 0.237 nan 8.250 nan 0.000 0.444 247 T N 0.137 114.730 114.554 0.064 0.000 2.812 247 T HA 0.013 4.363 4.350 -0.000 0.000 0.264 247 T C 1.614 176.403 174.700 0.148 0.000 1.042 247 T CA 1.783 63.933 62.100 0.084 0.000 1.140 247 T CB -0.407 68.517 68.868 0.093 0.000 0.870 247 T HN 0.487 nan 8.240 nan 0.000 0.445 248 F N 2.193 122.194 119.950 0.086 0.000 2.069 248 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 248 F C 1.958 177.833 175.800 0.124 0.000 1.113 248 F CA 0.852 58.931 58.000 0.132 0.000 1.214 248 F CB -0.906 38.226 39.000 0.221 0.000 0.978 248 F HN 0.032 nan 8.300 nan 0.000 0.474 249 L N 0.761 121.895 121.223 -0.148 0.000 2.046 249 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 249 L C 2.476 179.228 176.870 -0.197 0.000 1.077 249 L CA 2.113 56.798 54.840 -0.259 0.000 0.747 249 L CB -1.521 40.462 42.059 -0.126 0.000 0.896 249 L HN 0.245 nan 8.230 nan 0.000 0.432 250 A N -0.771 121.984 122.820 -0.109 0.000 1.873 250 A HA -0.176 4.144 4.320 -0.000 0.000 0.215 250 A C 2.065 179.606 177.584 -0.072 0.000 1.186 250 A CA 1.681 53.669 52.037 -0.081 0.000 0.616 250 A CB -0.673 18.298 19.000 -0.049 0.000 0.823 250 A HN 0.542 nan 8.150 nan 0.000 0.442 251 N N -0.474 118.196 118.700 -0.050 0.000 2.244 251 N HA -0.061 4.679 4.740 -0.000 0.000 0.183 251 N C 1.301 176.780 175.510 -0.052 0.000 1.016 251 N CA 0.858 53.894 53.050 -0.024 0.000 0.866 251 N CB -0.159 38.350 38.487 0.037 0.000 0.980 251 N HN 0.238 nan 8.380 nan 0.000 0.430 252 R N 0.050 120.471 120.500 -0.132 0.000 2.432 252 R HA 0.204 4.544 4.340 -0.000 0.000 0.260 252 R C 0.367 176.581 176.300 -0.143 0.000 0.935 252 R CA 0.103 56.118 56.100 -0.141 0.000 1.080 252 R CB -0.203 29.965 30.300 -0.219 0.000 1.155 252 R HN 0.328 nan 8.270 nan 0.000 0.531 253 T N -5.314 109.157 114.554 -0.138 0.000 2.865 253 T HA 0.575 4.925 4.350 -0.000 0.000 0.294 253 T C 0.899 175.551 174.700 -0.081 0.000 1.119 253 T CA -0.272 61.762 62.100 -0.109 0.000 1.007 253 T CB 2.092 70.877 68.868 -0.138 0.000 1.225 253 T HN -0.102 nan 8.240 nan 0.000 0.515 254 A N 0.454 123.234 122.820 -0.066 0.000 2.216 254 A HA 0.310 4.630 4.320 -0.000 0.000 0.214 254 A C 1.098 178.647 177.584 -0.058 0.000 1.160 254 A CA 0.263 52.269 52.037 -0.052 0.000 0.725 254 A CB -1.032 17.943 19.000 -0.042 0.000 0.784 254 A HN 0.751 nan 8.150 nan 0.000 0.472 255 L N 1.718 122.895 121.223 -0.076 0.000 2.453 255 L HA 0.148 4.488 4.340 -0.000 0.000 0.272 255 L C 1.105 177.934 176.870 -0.069 0.000 1.182 255 L CA -0.379 54.414 54.840 -0.079 0.000 0.858 255 L CB 0.606 42.601 42.059 -0.107 0.000 1.120 255 L HN 0.416 nan 8.230 nan 0.000 0.474 256 S N 2.253 117.918 115.700 -0.058 0.000 2.608 256 S HA 0.070 4.540 4.470 -0.000 0.000 0.261 256 S C 0.980 175.546 174.600 -0.057 0.000 1.314 256 S CA -0.629 57.541 58.200 -0.050 0.000 0.992 256 S CB 1.044 64.220 63.200 -0.041 0.000 0.935 256 S HN 0.572 nan 8.310 nan 0.000 0.564 257 I N 0.979 121.520 120.570 -0.048 0.000 2.361 257 I HA -0.078 4.092 4.170 -0.000 0.000 0.251 257 I C 1.979 178.062 176.117 -0.057 0.000 1.133 257 I CA 1.629 62.899 61.300 -0.050 0.000 1.413 257 I CB -0.897 37.081 38.000 -0.037 0.000 1.073 257 I HN 0.790 nan 8.210 nan 0.000 0.424 258 E N 0.474 120.644 120.200 -0.050 0.000 2.072 258 E HA -0.169 4.181 4.350 -0.000 0.000 0.190 258 E C 2.160 178.725 176.600 -0.060 0.000 0.982 258 E CA 1.407 57.777 56.400 -0.049 0.000 0.803 258 E CB -0.273 29.404 29.700 -0.039 0.000 0.755 258 E HN 0.560 nan 8.360 nan 0.000 0.453 259 E N 0.296 120.458 120.200 -0.063 0.000 2.106 259 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 259 E C 2.030 178.572 176.600 -0.098 0.000 0.984 259 E CA 0.850 57.205 56.400 -0.074 0.000 0.806 259 E CB -0.129 29.528 29.700 -0.071 0.000 0.750 259 E HN 0.265 nan 8.360 nan 0.000 0.458 260 A N 1.702 124.461 122.820 -0.102 0.000 1.877 260 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 260 A C 1.691 179.197 177.584 -0.129 0.000 1.186 260 A CA 1.378 53.340 52.037 -0.125 0.000 0.620 260 A CB -1.200 17.733 19.000 -0.111 0.000 0.822 260 A HN 0.302 nan 8.150 nan 0.000 0.443 264 L N -0.487 120.676 121.223 -0.101 0.000 2.056 264 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 264 L C 2.337 179.290 176.870 0.137 0.000 1.078 264 L CA 1.768 56.623 54.840 0.026 0.000 0.749 264 L CB -0.698 41.221 42.059 -0.233 0.000 0.901 264 L HN 0.388 nan 8.230 nan 0.000 0.433 265 S N -0.219 115.499 115.700 0.030 0.000 2.406 265 S HA -0.067 4.403 4.470 -0.000 0.000 0.228 265 S C 1.816 176.429 174.600 0.021 0.000 1.020 265 S CA 1.232 59.457 58.200 0.042 0.000 0.965 265 S CB -0.103 63.098 63.200 0.002 0.000 0.798 265 S HN 0.524 nan 8.310 nan 0.000 0.488 266 G N -0.608 108.184 108.800 -0.014 0.000 2.595 266 G HA2 0.392 4.352 3.960 -0.000 0.000 0.213 266 G HA3 0.392 4.352 3.960 -0.000 0.000 0.213 266 G C 1.057 175.941 174.900 -0.027 0.000 1.141 266 G CA 0.626 45.711 45.100 -0.025 0.000 0.806 266 G HN 0.588 nan 8.290 nan 0.000 0.530 267 A N -0.682 122.106 122.820 -0.054 0.000 2.427 267 A HA 0.650 4.970 4.320 -0.000 0.000 0.225 267 A C 1.146 178.744 177.584 0.024 0.000 1.257 267 A CA 0.789 52.791 52.037 -0.059 0.000 0.985 267 A CB 0.449 19.247 19.000 -0.335 0.000 1.136 267 A HN 0.547 nan 8.150 nan 0.000 0.538 268 G N -0.589 108.250 108.800 0.065 0.000 2.537 268 G HA2 0.557 4.517 3.960 -0.000 0.000 0.323 268 G HA3 0.557 4.517 3.960 -0.000 0.000 0.323 268 G C -1.610 173.140 174.900 -0.251 0.000 1.207 268 G CA -0.333 44.806 45.100 0.064 0.000 0.976 268 G HN 0.064 nan 8.290 nan 0.000 0.487 269 D N -0.124 119.802 120.400 -0.790 0.000 2.896 269 D HA 0.249 4.889 4.640 -0.000 0.000 0.241 269 D C -1.042 174.389 176.300 -1.448 0.000 1.188 269 D CA -0.365 53.067 54.000 -0.947 0.000 0.879 269 D CB 2.964 43.226 40.800 -0.896 0.000 1.553 269 D HN 0.237 nan 8.370 nan 0.000 0.515 270 L N 2.991 123.643 121.223 -0.951 0.000 2.290 270 L HA 0.322 4.662 4.340 -0.000 0.000 0.284 270 L C -1.511 175.017 176.870 -0.571 0.000 1.078 270 L CA 0.088 54.575 54.840 -0.589 0.000 0.815 270 L CB 0.104 42.105 42.059 -0.097 0.000 1.162 270 L HN 0.217 nan 8.230 nan 0.000 0.435 271 Y N 3.295 123.507 120.300 -0.147 0.000 2.549 271 Y HA 0.618 5.168 4.550 0.000 0.000 0.339 271 Y C -0.130 175.735 175.900 -0.060 0.000 1.053 271 Y CA -1.051 56.986 58.100 -0.104 0.000 1.105 271 Y CB 1.787 40.172 38.460 -0.125 0.000 1.258 271 Y HN 0.259 nan 8.280 nan 0.000 0.478 272 V N 1.609 121.611 119.914 0.147 0.000 2.439 272 V HA 0.222 4.342 4.120 -0.000 0.000 0.282 272 V C 0.231 176.348 176.094 0.038 0.000 1.039 272 V CA -0.090 62.249 62.300 0.065 0.000 0.913 272 V CB 1.276 33.124 31.823 0.042 0.000 0.983 272 V HN 0.990 nan 8.190 nan 0.000 0.460 273 S N 3.087 118.798 115.700 0.019 0.000 2.355 273 S HA 0.081 4.551 4.470 -0.000 0.000 0.216 273 S C 0.333 174.929 174.600 -0.007 0.000 1.037 273 S CA 0.391 58.588 58.200 -0.006 0.000 0.955 273 S CB 0.114 63.306 63.200 -0.014 0.000 0.877 273 S HN 0.953 nan 8.310 nan 0.000 0.488 274 Q N -0.103 119.697 119.800 -0.001 0.000 2.472 274 Q HA 0.571 4.911 4.340 -0.000 0.000 0.281 274 Q C -0.875 175.128 176.000 0.005 0.000 0.997 274 Q CA -0.675 55.128 55.803 -0.001 0.000 0.828 274 Q CB 0.814 29.552 28.738 0.000 0.000 1.443 274 Q HN 0.382 nan 8.270 nan 0.000 0.390 275 I N -0.728 119.845 120.570 0.005 0.000 3.491 275 I HA 0.433 4.603 4.170 -0.000 0.000 0.332 275 I C -0.035 176.088 176.117 0.011 0.000 1.565 275 I CA -0.444 60.861 61.300 0.009 0.000 1.050 275 I CB 0.950 38.956 38.000 0.010 0.000 1.348 275 I HN 0.513 nan 8.210 nan 0.000 0.506 276 V N -3.657 116.264 119.914 0.011 0.000 3.451 276 V HA 0.429 4.549 4.120 -0.000 0.000 0.288 276 V C 0.573 176.679 176.094 0.021 0.000 1.502 276 V CA -0.028 62.282 62.300 0.017 0.000 1.026 276 V CB -0.532 31.301 31.823 0.016 0.000 0.840 276 V HN 0.317 nan 8.190 nan 0.000 0.437 277 N N 1.870 120.580 118.700 0.018 0.000 2.447 277 N HA 0.444 5.184 4.740 -0.000 0.000 0.271 277 N C -1.925 173.597 175.510 0.021 0.000 1.226 277 N CA -1.758 51.304 53.050 0.020 0.000 0.980 277 N CB 0.671 39.165 38.487 0.012 0.000 1.206 277 N HN -0.004 nan 8.380 nan 0.000 0.558 278 P HA 0.008 nan 4.420 nan 0.000 0.218 278 P C -0.155 177.160 177.300 0.024 0.000 1.148 278 P CA 1.256 64.371 63.100 0.025 0.000 0.822 278 P CB 0.392 32.109 31.700 0.029 0.000 0.784 279 L N -1.337 119.900 121.223 0.023 0.000 2.333 279 L HA 0.381 4.721 4.340 -0.000 0.000 0.269 279 L C 0.359 177.238 176.870 0.015 0.000 1.010 279 L CA -1.178 53.674 54.840 0.021 0.000 0.818 279 L CB 2.201 44.275 42.059 0.025 0.000 1.306 279 L HN -0.299 nan 8.230 nan 0.000 0.430 280 K N 0.688 121.096 120.400 0.014 0.000 2.118 280 K HA 0.557 4.877 4.320 -0.000 0.000 0.267 280 K C -0.833 175.773 176.600 0.010 0.000 0.991 280 K CA -0.514 55.780 56.287 0.012 0.000 0.916 280 K CB 1.551 34.059 32.500 0.014 0.000 1.041 280 K HN 0.471 nan 8.250 nan 0.000 0.455 281 T N 0.971 115.529 114.554 0.007 0.000 2.841 281 T HA 0.561 4.911 4.350 -0.000 0.000 0.285 281 T C -1.044 173.664 174.700 0.012 0.000 0.991 281 T CA -0.756 61.346 62.100 0.003 0.000 0.966 281 T CB 1.662 70.522 68.868 -0.012 0.000 0.962 281 T HN 0.674 nan 8.240 nan 0.000 0.438 282 A N 3.273 126.105 122.820 0.020 0.000 2.430 282 A HA 0.980 5.300 4.320 -0.000 0.000 0.300 282 A C -0.550 177.057 177.584 0.039 0.000 1.124 282 A CA -1.131 50.927 52.037 0.036 0.000 0.766 282 A CB 1.457 20.484 19.000 0.045 0.000 1.328 282 A HN 0.904 nan 8.150 nan 0.000 0.424 283 R N -0.031 120.504 120.500 0.058 0.000 2.698 283 R HA 0.697 5.037 4.340 -0.000 0.000 0.275 283 R C -2.127 174.217 176.300 0.072 0.000 1.001 283 R CA -0.518 55.617 56.100 0.058 0.000 0.896 283 R CB 1.378 31.693 30.300 0.024 0.000 1.218 283 R HN 0.515 nan 8.270 nan 0.000 0.462 284 F N 1.463 121.401 119.950 -0.019 0.000 2.444 284 F HA 0.464 4.991 4.527 -0.000 0.000 0.342 284 F C -0.556 175.254 175.800 0.016 0.000 1.121 284 F CA -0.292 57.694 58.000 -0.023 0.000 0.997 284 F CB 2.136 41.133 39.000 -0.006 0.000 1.130 284 F HN 0.649 nan 8.300 nan 0.000 0.454 285 S N 6.450 121.940 115.700 -0.350 0.000 2.454 285 S HA 0.788 5.258 4.470 -0.000 0.000 0.306 285 S C -1.631 173.080 174.600 0.186 0.000 1.100 285 S CA -0.547 57.675 58.200 0.037 0.000 1.087 285 S CB 1.043 64.314 63.200 0.118 0.000 1.019 285 S HN 0.681 nan 8.310 nan 0.000 0.480 286 L N 4.314 125.831 121.223 0.490 0.000 2.431 286 L HA 0.811 5.151 4.340 -0.000 0.000 0.266 286 L C -0.073 177.104 176.870 0.512 0.000 0.978 286 L CA -0.293 54.862 54.840 0.526 0.000 0.822 286 L CB 1.659 44.033 42.059 0.525 0.000 1.310 286 L HN 0.796 nan 8.230 nan 0.000 0.409 287 A N 4.490 127.474 122.820 0.272 0.000 2.540 287 A HA 0.236 4.556 4.320 -0.000 0.000 0.239 287 A C 1.138 178.785 177.584 0.106 0.000 1.061 287 A CA 0.080 52.020 52.037 -0.163 0.000 0.758 287 A CB -0.029 18.837 19.000 -0.223 0.000 0.991 287 A HN 0.963 nan 8.150 nan 0.000 0.502 288 L N 1.202 122.497 121.223 0.119 0.000 2.187 288 L HA -0.246 4.094 4.340 -0.000 0.000 0.213 288 L C 2.324 179.293 176.870 0.166 0.000 1.100 288 L CA 2.113 57.105 54.840 0.253 0.000 0.765 288 L CB -0.746 41.403 42.059 0.150 0.000 0.904 288 L HN 1.085 nan 8.230 nan 0.000 0.437 289 H N -3.110 115.929 119.070 -0.052 0.000 2.495 289 H HA -0.142 4.414 4.556 0.000 0.000 0.287 289 H C 1.873 177.108 175.328 -0.155 0.000 1.033 289 H CA 1.082 57.049 56.048 -0.136 0.000 1.307 289 H CB -0.515 29.102 29.762 -0.242 0.000 1.401 289 H HN 0.212 nan 8.280 nan 0.000 0.555 290 Y N 0.104 120.080 120.300 -0.539 0.000 2.200 290 Y HA -0.081 4.469 4.550 0.000 0.000 0.290 290 Y C 1.781 177.501 175.900 -0.301 0.000 1.137 290 Y CA 1.114 58.948 58.100 -0.443 0.000 1.163 290 Y CB -0.707 37.424 38.460 -0.549 0.000 0.988 290 Y HN 0.200 nan 8.280 nan 0.000 0.518 291 F N 0.111 120.076 119.950 0.026 0.000 2.146 291 F HA -0.155 4.372 4.527 0.000 0.000 0.298 291 F C 2.311 178.101 175.800 -0.017 0.000 1.096 291 F CA 1.280 59.274 58.000 -0.010 0.000 1.275 291 F CB -0.401 38.590 39.000 -0.014 0.000 1.008 291 F HN -0.011 nan 8.300 nan 0.000 0.480 292 E N 0.807 121.111 120.200 0.173 0.000 2.031 292 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 292 E C 2.091 178.726 176.600 0.059 0.000 0.994 292 E CA 1.245 57.705 56.400 0.100 0.000 0.800 292 E CB -0.442 29.310 29.700 0.087 0.000 0.752 292 E HN 0.399 nan 8.360 nan 0.000 0.447 293 K N 0.459 120.887 120.400 0.046 0.000 2.152 293 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 293 K C 2.018 178.628 176.600 0.016 0.000 1.048 293 K CA 0.769 57.076 56.287 0.034 0.000 0.933 293 K CB -0.097 32.430 32.500 0.045 0.000 0.721 293 K HN 0.089 nan 8.250 nan 0.000 0.447 294 L N -0.293 120.932 121.223 0.003 0.000 2.591 294 L HA 0.131 4.471 4.340 -0.000 0.000 0.228 294 L C 0.738 177.603 176.870 -0.008 0.000 1.133 294 L CA 0.136 54.962 54.840 -0.023 0.000 0.880 294 L CB 0.056 42.068 42.059 -0.078 0.000 1.033 294 L HN 0.447 nan 8.230 nan 0.000 0.450 295 G N -0.320 108.491 108.800 0.018 0.000 2.149 295 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.235 295 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.235 295 G C 0.540 175.458 174.900 0.030 0.000 1.018 295 G CA 0.261 45.373 45.100 0.020 0.000 0.728 295 G HN 0.117 nan 8.290 nan 0.000 0.508 296 V N -0.309 119.643 119.914 0.063 0.000 2.426 296 V HA 0.136 4.256 4.120 -0.000 0.000 0.242 296 V C 1.464 177.593 176.094 0.059 0.000 1.036 296 V CA 2.006 64.348 62.300 0.070 0.000 1.044 296 V CB -0.110 31.790 31.823 0.129 0.000 0.688 296 V HN 0.499 nan 8.190 nan 0.000 0.462 297 D N 0.000 120.434 120.400 0.057 0.000 6.856 297 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 297 D CA 0.000 54.026 54.000 0.043 0.000 0.868 297 D CB 0.000 40.823 40.800 0.038 0.000 0.688 297 D HN 0.000 nan 8.370 nan 0.000 0.683