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 2br2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSSTPSNQNI IPIIKKESIV SLFEKGIRQD GRKLTDYRPL SITLDYAKKA DATA SEQUENCE DGSALVKLGT TMVLAGTKLE IDKPYEDTPN QGNLIVNVEL LPXXXXXXXX DATA SEQUENCE XXXDENAIEL ARVVDRSLRD SKALDLTKLV IEPGKSVWTV WLDVYVLDYG DATA SEQUENCE GNVLDACTLA SVAALYNTKV YKVEQXXXXI SVNKNEVVGK LPLNYPVVTI DATA SEQUENCE SVAKVDKYLV VDPDLDEESI MDAKISFSYT PDLKIVGIQK SGKGSMSLQD DATA SEQUENCE IDQAENTARS TAVKLLEELK KHLGI 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 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 S N 2.882 118.580 115.700 -0.003 0.000 2.462 2 S HA 0.932 5.400 4.470 -0.003 0.000 0.294 2 S C -0.785 173.813 174.600 -0.004 0.000 1.144 2 S CA 0.033 58.231 58.200 -0.003 0.000 1.088 2 S CB 0.802 64.000 63.200 -0.003 0.000 1.009 2 S HN 0.799 nan 8.310 nan 0.000 0.484 3 S N 2.990 118.687 115.700 -0.005 0.000 2.569 3 S HA 0.515 4.984 4.470 -0.003 0.000 0.280 3 S C -0.579 174.017 174.600 -0.007 0.000 1.111 3 S CA -0.949 57.248 58.200 -0.005 0.000 0.887 3 S CB 0.916 64.112 63.200 -0.005 0.000 1.095 3 S HN 0.654 nan 8.310 nan 0.000 0.476 4 T N 4.201 118.751 114.554 -0.007 0.000 2.822 4 T HA 0.172 4.520 4.350 -0.003 0.000 0.288 4 T C -2.148 172.545 174.700 -0.011 0.000 0.991 4 T CA -0.261 61.834 62.100 -0.008 0.000 1.176 4 T CB -0.842 68.022 68.868 -0.007 0.000 0.951 4 T HN 0.539 nan 8.240 nan 0.000 0.526 5 P HA 0.101 nan 4.420 nan 0.000 0.262 5 P C 0.652 177.940 177.300 -0.020 0.000 1.199 5 P CA -0.170 62.918 63.100 -0.019 0.000 0.763 5 P CB 0.672 32.357 31.700 -0.026 0.000 0.790 6 S N 1.979 117.668 115.700 -0.019 0.000 2.528 6 S HA -0.096 4.372 4.470 -0.003 0.000 0.219 6 S C 1.125 175.712 174.600 -0.022 0.000 0.985 6 S CA 0.292 58.481 58.200 -0.018 0.000 0.914 6 S CB -0.690 62.501 63.200 -0.014 0.000 0.776 6 S HN 0.482 nan 8.310 nan 0.000 0.526 7 N N 1.159 119.842 118.700 -0.028 0.000 2.373 7 N HA 0.156 4.895 4.740 -0.003 0.000 0.181 7 N C 0.756 176.242 175.510 -0.041 0.000 1.082 7 N CA 0.625 53.655 53.050 -0.034 0.000 0.885 7 N CB -1.321 37.142 38.487 -0.040 0.000 0.977 7 N HN 0.598 nan 8.380 nan 0.000 0.462 8 Q N 0.912 120.688 119.800 -0.040 0.000 2.437 8 Q HA -0.107 4.232 4.340 -0.003 0.000 0.363 8 Q C -0.099 175.877 176.000 -0.040 0.000 1.206 8 Q CA 0.673 56.450 55.803 -0.044 0.000 1.070 8 Q CB -0.489 28.230 28.738 -0.031 0.000 1.208 8 Q HN 0.487 nan 8.270 nan 0.000 0.423 9 N N 0.627 119.300 118.700 -0.045 0.000 2.663 9 N HA 0.395 5.134 4.740 -0.003 0.000 0.250 9 N C 0.133 175.627 175.510 -0.026 0.000 1.129 9 N CA 0.725 53.753 53.050 -0.036 0.000 0.995 9 N CB -0.223 38.240 38.487 -0.040 0.000 1.324 9 N HN 0.941 nan 8.380 nan 0.000 0.512 10 I N 2.326 122.884 120.570 -0.021 0.000 2.845 10 I HA 0.040 4.208 4.170 -0.003 0.000 0.296 10 I C 0.587 176.695 176.117 -0.016 0.000 1.216 10 I CA 0.331 61.622 61.300 -0.016 0.000 1.438 10 I CB -0.295 37.696 38.000 -0.014 0.000 1.342 10 I HN 0.567 nan 8.210 nan 0.000 0.577 11 I N 7.142 127.704 120.570 -0.014 0.000 2.439 11 I HA 0.610 4.778 4.170 -0.003 0.000 0.285 11 I C -2.196 173.911 176.117 -0.017 0.000 1.021 11 I CA -2.050 59.240 61.300 -0.016 0.000 1.091 11 I CB 1.847 39.838 38.000 -0.016 0.000 1.242 11 I HN 0.682 nan 8.210 nan 0.000 0.439 12 P HA 0.172 nan 4.420 nan 0.000 0.265 12 P C 0.885 178.173 177.300 -0.020 0.000 1.187 12 P CA -0.056 63.034 63.100 -0.017 0.000 0.766 12 P CB 0.623 32.313 31.700 -0.017 0.000 0.820 13 I N 1.534 122.094 120.570 -0.017 0.000 2.248 13 I HA -0.296 3.872 4.170 -0.003 0.000 0.248 13 I C 1.725 177.828 176.117 -0.024 0.000 1.107 13 I CA 1.446 62.736 61.300 -0.017 0.000 1.373 13 I CB -0.664 37.329 38.000 -0.012 0.000 1.055 13 I HN 0.326 nan 8.210 nan 0.000 0.418 14 I N 0.531 121.087 120.570 -0.023 0.000 2.286 14 I HA -0.260 3.908 4.170 -0.003 0.000 0.248 14 I C 2.496 178.591 176.117 -0.037 0.000 1.115 14 I CA 1.632 62.916 61.300 -0.026 0.000 1.392 14 I CB -0.638 37.349 38.000 -0.021 0.000 1.065 14 I HN 0.124 nan 8.210 nan 0.000 0.418 15 K N 0.869 121.246 120.400 -0.039 0.000 2.116 15 K HA -0.158 4.160 4.320 -0.003 0.000 0.203 15 K C 2.244 178.800 176.600 -0.073 0.000 1.052 15 K CA 0.907 57.164 56.287 -0.050 0.000 0.952 15 K CB 0.007 32.482 32.500 -0.041 0.000 0.729 15 K HN 0.190 nan 8.250 nan 0.000 0.446 16 K N 1.231 121.592 120.400 -0.066 0.000 2.063 16 K HA -0.197 4.121 4.320 -0.003 0.000 0.208 16 K C 1.616 178.150 176.600 -0.110 0.000 1.048 16 K CA 1.717 57.953 56.287 -0.085 0.000 0.928 16 K CB 0.061 32.531 32.500 -0.049 0.000 0.713 16 K HN 0.173 nan 8.250 nan 0.000 0.442 17 E N 0.049 120.204 120.200 -0.075 0.000 2.110 17 E HA -0.141 4.207 4.350 -0.003 0.000 0.193 17 E C 2.016 178.556 176.600 -0.099 0.000 0.988 17 E CA 1.485 57.843 56.400 -0.070 0.000 0.804 17 E CB 0.058 29.735 29.700 -0.039 0.000 0.745 17 E HN 0.287 nan 8.360 nan 0.000 0.458 18 S N 0.996 116.636 115.700 -0.100 0.000 2.359 18 S HA -0.195 4.273 4.470 -0.003 0.000 0.223 18 S C 2.066 176.558 174.600 -0.180 0.000 1.039 18 S CA 1.124 59.259 58.200 -0.109 0.000 1.042 18 S CB -0.292 62.855 63.200 -0.088 0.000 0.915 18 S HN 0.207 nan 8.310 nan 0.000 0.439 19 I N 1.184 121.600 120.570 -0.256 0.000 2.252 19 I HA -0.126 4.043 4.170 -0.003 0.000 0.245 19 I C 2.225 177.898 176.117 -0.738 0.000 1.102 19 I CA 0.830 61.848 61.300 -0.469 0.000 1.385 19 I CB -0.494 37.216 38.000 -0.484 0.000 1.064 19 I HN 0.132 nan 8.210 nan 0.000 0.414 20 V N 0.103 119.707 119.914 -0.517 0.000 2.407 20 V HA -0.263 3.855 4.120 -0.003 0.000 0.248 20 V C 2.523 178.482 176.094 -0.225 0.000 1.055 20 V CA 2.074 64.147 62.300 -0.377 0.000 1.049 20 V CB -0.565 31.205 31.823 -0.089 0.000 0.662 20 V HN 0.376 nan 8.190 nan 0.000 0.455 21 S N 0.004 115.610 115.700 -0.156 0.000 2.383 21 S HA -0.120 4.349 4.470 -0.003 0.000 0.229 21 S C 1.866 176.416 174.600 -0.083 0.000 1.030 21 S CA 1.470 59.621 58.200 -0.081 0.000 1.002 21 S CB -0.310 62.854 63.200 -0.060 0.000 0.829 21 S HN 0.477 nan 8.310 nan 0.000 0.467 22 L N -0.037 121.114 121.223 -0.120 0.000 2.044 22 L HA -0.042 4.296 4.340 -0.003 0.000 0.205 22 L C 2.174 179.063 176.870 0.032 0.000 1.075 22 L CA 0.952 55.766 54.840 -0.043 0.000 0.747 22 L CB -0.602 41.436 42.059 -0.034 0.000 0.903 22 L HN 0.231 nan 8.230 nan 0.000 0.435 23 F N 0.673 120.447 119.950 -0.293 0.000 2.154 23 F HA -0.267 4.258 4.527 -0.003 0.000 0.301 23 F C 2.672 178.103 175.800 -0.614 0.000 1.087 23 F CA 1.366 59.049 58.000 -0.529 0.000 1.274 23 F CB -0.862 37.619 39.000 -0.864 0.000 1.009 23 F HN 0.266 nan 8.300 nan 0.000 0.485 24 E N 0.402 120.448 120.200 -0.256 0.000 2.204 24 E HA -0.166 4.182 4.350 -0.003 0.000 0.194 24 E C 1.375 177.983 176.600 0.015 0.000 0.989 24 E CA 0.756 57.123 56.400 -0.055 0.000 0.824 24 E CB 0.119 29.865 29.700 0.078 0.000 0.756 24 E HN 0.220 nan 8.360 nan 0.000 0.477 25 K N -0.494 119.901 120.400 -0.008 0.000 2.417 25 K HA 0.090 4.409 4.320 -0.003 0.000 0.196 25 K C 0.902 177.503 176.600 0.000 0.000 1.023 25 K CA 0.645 56.936 56.287 0.007 0.000 1.122 25 K CB 0.677 33.181 32.500 0.006 0.000 0.850 25 K HN 0.246 nan 8.250 nan 0.000 0.521 26 G N 2.074 110.862 108.800 -0.021 0.000 2.160 26 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.251 26 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.251 26 G C 0.005 174.886 174.900 -0.032 0.000 1.008 26 G CA 0.458 45.538 45.100 -0.034 0.000 0.724 26 G HN 0.415 nan 8.290 nan 0.000 0.514 27 I N -1.142 119.429 120.570 0.002 0.000 3.042 27 I HA 0.795 4.964 4.170 -0.003 0.000 0.310 27 I C 0.097 176.279 176.117 0.107 0.000 1.117 27 I CA -1.632 59.682 61.300 0.024 0.000 1.003 27 I CB 1.397 39.409 38.000 0.020 0.000 1.228 27 I HN 0.102 nan 8.210 nan 0.000 0.443 28 R N 2.868 123.427 120.500 0.097 0.000 2.902 28 R HA 0.410 4.748 4.340 -0.003 0.000 0.258 28 R C 0.377 176.732 176.300 0.092 0.000 1.071 28 R CA -0.723 55.484 56.100 0.178 0.000 1.024 28 R CB 1.213 31.604 30.300 0.152 0.000 1.184 28 R HN 0.626 nan 8.270 nan 0.000 0.492 29 Q N 0.917 120.765 119.800 0.081 0.000 2.062 29 Q HA -0.237 4.101 4.340 -0.003 0.000 0.209 29 Q C 0.981 176.998 176.000 0.028 0.000 0.996 29 Q CA 2.306 58.128 55.803 0.031 0.000 0.859 29 Q CB -0.135 28.614 28.738 0.018 0.000 0.920 29 Q HN 0.610 nan 8.270 nan 0.000 0.415 30 D N -1.619 118.802 120.400 0.035 0.000 2.336 30 D HA 0.035 4.673 4.640 -0.003 0.000 0.229 30 D C 1.015 177.329 176.300 0.023 0.000 1.061 30 D CA 0.872 54.887 54.000 0.026 0.000 0.875 30 D CB 0.132 40.948 40.800 0.026 0.000 0.904 30 D HN 0.412 nan 8.370 nan 0.000 0.525 31 G N 0.826 109.641 108.800 0.025 0.000 2.175 31 G HA2 -0.307 3.652 3.960 -0.003 0.000 0.244 31 G HA3 -0.307 3.652 3.960 -0.003 0.000 0.244 31 G C 0.383 175.291 174.900 0.014 0.000 0.982 31 G CA 0.091 45.202 45.100 0.018 0.000 0.641 31 G HN 0.727 nan 8.290 nan 0.000 0.527 32 R N 0.472 120.980 120.500 0.012 0.000 2.577 32 R HA 0.699 5.037 4.340 -0.003 0.000 0.269 32 R C 0.278 176.568 176.300 -0.017 0.000 1.084 32 R CA -0.516 55.584 56.100 0.000 0.000 1.163 32 R CB 1.015 31.314 30.300 -0.001 0.000 1.100 32 R HN 0.173 nan 8.270 nan 0.000 0.547 33 K N 0.596 120.980 120.400 -0.027 0.000 2.180 33 K HA 0.082 4.400 4.320 -0.003 0.000 0.251 33 K C 1.311 177.855 176.600 -0.094 0.000 1.014 33 K CA -0.320 55.938 56.287 -0.049 0.000 0.913 33 K CB 0.520 33.000 32.500 -0.033 0.000 1.008 33 K HN 0.500 nan 8.250 nan 0.000 0.490 34 L N 0.794 121.936 121.223 -0.134 0.000 2.265 34 L HA -0.155 4.183 4.340 -0.003 0.000 0.215 34 L C 1.915 178.697 176.870 -0.147 0.000 1.117 34 L CA 1.404 56.117 54.840 -0.212 0.000 0.782 34 L CB -0.707 41.212 42.059 -0.233 0.000 0.914 34 L HN 0.822 nan 8.230 nan 0.000 0.441 35 T N -5.755 108.746 114.554 -0.087 0.000 3.069 35 T HA 0.131 4.479 4.350 -0.003 0.000 0.252 35 T C 0.393 175.079 174.700 -0.022 0.000 1.053 35 T CA -0.513 61.556 62.100 -0.052 0.000 0.964 35 T CB -0.055 68.796 68.868 -0.028 0.000 1.005 35 T HN -0.043 nan 8.240 nan 0.000 0.532 36 D N 1.310 121.690 120.400 -0.034 0.000 2.302 36 D HA 0.332 4.971 4.640 -0.003 0.000 0.248 36 D C -0.634 175.659 176.300 -0.011 0.000 1.094 36 D CA -0.386 53.622 54.000 0.013 0.000 0.897 36 D CB 0.616 41.420 40.800 0.007 0.000 1.200 36 D HN 0.251 nan 8.370 nan 0.000 0.429 37 Y N 1.069 121.366 120.300 -0.004 0.000 2.301 37 Y HA 0.171 4.719 4.550 -0.003 0.000 0.328 37 Y C 1.522 177.425 175.900 0.006 0.000 1.242 37 Y CA 0.002 58.105 58.100 0.004 0.000 1.323 37 Y CB 0.799 39.263 38.460 0.008 0.000 1.266 37 Y HN 0.104 nan 8.280 nan 0.000 0.527 38 R N 2.543 123.128 120.500 0.141 0.000 2.801 38 R HA 0.176 4.515 4.340 -0.003 0.000 0.273 38 R C -2.335 174.045 176.300 0.132 0.000 1.080 38 R CA -1.492 54.670 56.100 0.104 0.000 1.197 38 R CB -0.393 29.946 30.300 0.065 0.000 1.109 38 R HN 0.396 nan 8.270 nan 0.000 0.535 39 P HA -0.007 nan 4.420 nan 0.000 0.268 39 P C -1.219 176.122 177.300 0.068 0.000 1.205 39 P CA -0.046 63.097 63.100 0.072 0.000 0.771 39 P CB 0.474 32.204 31.700 0.050 0.000 0.858 40 L N 2.690 123.953 121.223 0.068 0.000 2.325 40 L HA 0.517 4.855 4.340 -0.003 0.000 0.281 40 L C -0.604 176.268 176.870 0.002 0.000 1.004 40 L CA -0.002 54.853 54.840 0.025 0.000 0.823 40 L CB 1.476 43.544 42.059 0.016 0.000 1.236 40 L HN 0.177 nan 8.230 nan 0.000 0.415 41 S N 5.737 121.388 115.700 -0.080 0.000 2.501 41 S HA 0.763 5.232 4.470 -0.003 0.000 0.301 41 S C -0.567 173.852 174.600 -0.301 0.000 1.096 41 S CA -0.424 57.703 58.200 -0.120 0.000 1.063 41 S CB 1.201 64.373 63.200 -0.046 0.000 1.042 41 S HN 0.529 nan 8.310 nan 0.000 0.494 42 I N 2.236 122.546 120.570 -0.434 0.000 2.478 42 I HA 0.309 4.477 4.170 -0.003 0.000 0.287 42 I C -0.654 175.409 176.117 -0.090 0.000 1.042 42 I CA -0.436 60.671 61.300 -0.322 0.000 1.067 42 I CB 2.311 40.025 38.000 -0.476 0.000 1.233 42 I HN 0.424 nan 8.210 nan 0.000 0.431 43 T N 6.907 121.436 114.554 -0.042 0.000 2.788 43 T HA 0.533 4.882 4.350 -0.003 0.000 0.296 43 T C 0.008 174.752 174.700 0.074 0.000 1.009 43 T CA -0.444 61.681 62.100 0.043 0.000 0.949 43 T CB 0.722 69.635 68.868 0.076 0.000 0.946 43 T HN 0.259 nan 8.240 nan 0.000 0.453 44 L N 2.415 123.685 121.223 0.079 0.000 2.439 44 L HA 0.349 4.688 4.340 -0.003 0.000 0.261 44 L C 0.995 177.923 176.870 0.097 0.000 1.153 44 L CA -0.388 54.500 54.840 0.080 0.000 0.808 44 L CB 0.221 42.319 42.059 0.065 0.000 1.126 44 L HN 0.686 nan 8.230 nan 0.000 0.460 45 D N -0.248 120.204 120.400 0.086 0.000 2.772 45 D HA -0.306 4.332 4.640 -0.003 0.000 0.233 45 D C 0.513 176.858 176.300 0.075 0.000 1.143 45 D CA 0.813 54.853 54.000 0.067 0.000 0.700 45 D CB -0.854 39.969 40.800 0.039 0.000 1.076 45 D HN 0.569 nan 8.370 nan 0.000 0.430 46 Y N 0.110 120.414 120.300 0.006 0.000 2.220 46 Y HA 0.243 4.791 4.550 -0.003 0.000 0.291 46 Y C 1.352 177.250 175.900 -0.004 0.000 1.129 46 Y CA 1.452 59.553 58.100 0.001 0.000 1.161 46 Y CB 0.133 38.593 38.460 -0.000 0.000 0.997 46 Y HN 0.239 nan 8.280 nan 0.000 0.522 47 A N 1.414 124.274 122.820 0.067 0.000 2.366 47 A HA 0.266 4.585 4.320 -0.003 0.000 0.322 47 A C 0.964 178.528 177.584 -0.033 0.000 1.397 47 A CA -0.645 51.387 52.037 -0.009 0.000 0.984 47 A CB 0.167 19.201 19.000 0.057 0.000 1.149 47 A HN 0.262 nan 8.150 nan 0.000 0.540 48 K N 1.809 122.161 120.400 -0.080 0.000 2.147 48 K HA -0.100 4.219 4.320 -0.003 0.000 0.205 48 K C 1.006 177.597 176.600 -0.016 0.000 1.049 48 K CA 1.453 57.711 56.287 -0.049 0.000 0.936 48 K CB 0.015 32.474 32.500 -0.068 0.000 0.722 48 K HN 0.673 nan 8.250 nan 0.000 0.446 49 K N 0.425 120.812 120.400 -0.022 0.000 2.444 49 K HA 0.149 4.467 4.320 -0.003 0.000 0.193 49 K C 0.363 176.968 176.600 0.009 0.000 1.024 49 K CA -0.213 56.068 56.287 -0.011 0.000 1.077 49 K CB 0.498 32.982 32.500 -0.028 0.000 0.833 49 K HN 0.051 nan 8.250 nan 0.000 0.517 50 A N 0.959 123.789 122.820 0.017 0.000 2.351 50 A HA 0.073 4.391 4.320 -0.003 0.000 0.257 50 A C 0.225 177.848 177.584 0.067 0.000 1.087 50 A CA -0.383 51.677 52.037 0.038 0.000 0.798 50 A CB 0.376 19.398 19.000 0.037 0.000 1.033 50 A HN 0.076 nan 8.150 nan 0.000 0.488 51 D N 0.358 120.808 120.400 0.083 0.000 2.183 51 D HA 0.188 4.827 4.640 -0.003 0.000 0.203 51 D C 0.869 177.183 176.300 0.024 0.000 0.969 51 D CA 1.979 56.036 54.000 0.095 0.000 0.842 51 D CB 0.099 40.951 40.800 0.086 0.000 0.957 51 D HN 0.736 nan 8.370 nan 0.000 0.484 52 G N -1.045 107.770 108.800 0.025 0.000 2.742 52 G HA2 0.530 4.488 3.960 -0.003 0.000 0.296 52 G HA3 0.530 4.488 3.960 -0.003 0.000 0.296 52 G C -1.239 173.688 174.900 0.045 0.000 1.436 52 G CA -0.382 44.730 45.100 0.021 0.000 0.928 52 G HN 0.092 nan 8.290 nan 0.000 0.520 53 S N -1.002 114.732 115.700 0.057 0.000 2.570 53 S HA 0.923 5.391 4.470 -0.003 0.000 0.270 53 S C -0.770 173.880 174.600 0.082 0.000 1.149 53 S CA -0.282 57.963 58.200 0.075 0.000 0.837 53 S CB 1.868 65.124 63.200 0.093 0.000 1.124 53 S HN 2.360 nan 8.310 nan 0.000 0.465 54 A N 0.905 123.769 122.820 0.073 0.000 2.437 54 A HA 0.726 5.044 4.320 -0.003 0.000 0.293 54 A C -1.524 176.061 177.584 0.002 0.000 1.038 54 A CA -0.588 51.476 52.037 0.045 0.000 0.708 54 A CB 1.403 20.419 19.000 0.027 0.000 1.251 54 A HN 1.290 nan 8.150 nan 0.000 0.409 55 L N 3.551 124.743 121.223 -0.051 0.000 2.262 55 L HA 0.652 4.990 4.340 -0.003 0.000 0.288 55 L C -1.005 175.777 176.870 -0.145 0.000 1.035 55 L CA -0.174 54.560 54.840 -0.177 0.000 0.820 55 L CB 1.256 43.042 42.059 -0.456 0.000 1.204 55 L HN 0.422 nan 8.230 nan 0.000 0.424 56 V N 5.634 125.477 119.914 -0.119 0.000 2.370 56 V HA 0.415 4.533 4.120 -0.003 0.000 0.283 56 V C -0.058 175.976 176.094 -0.100 0.000 1.023 56 V CA -0.700 61.532 62.300 -0.114 0.000 0.857 56 V CB 1.412 33.183 31.823 -0.087 0.000 0.985 56 V HN 0.636 nan 8.190 nan 0.000 0.443 57 K N 4.828 125.170 120.400 -0.096 0.000 2.316 57 K HA 0.539 4.858 4.320 -0.003 0.000 0.267 57 K C -1.088 175.490 176.600 -0.036 0.000 1.025 57 K CA -0.648 55.603 56.287 -0.061 0.000 0.896 57 K CB 1.615 34.084 32.500 -0.051 0.000 1.124 57 K HN 0.419 nan 8.250 nan 0.000 0.451 58 L N 3.647 124.861 121.223 -0.014 0.000 2.337 58 L HA 0.392 4.730 4.340 -0.003 0.000 0.269 58 L C 0.533 177.420 176.870 0.028 0.000 1.018 58 L CA 0.710 55.566 54.840 0.028 0.000 0.876 58 L CB 0.484 42.576 42.059 0.056 0.000 1.236 58 L HN 0.890 nan 8.230 nan 0.000 0.436 59 G N 3.480 112.300 108.800 0.034 0.000 2.565 59 G HA2 -0.417 3.542 3.960 -0.003 0.000 0.295 59 G HA3 -0.417 3.542 3.960 -0.003 0.000 0.295 59 G C 0.657 175.566 174.900 0.015 0.000 1.165 59 G CA 0.662 45.778 45.100 0.027 0.000 0.977 59 G HN 1.110 nan 8.290 nan 0.000 0.546 60 T N -1.928 112.635 114.554 0.015 0.000 3.069 60 T HA 0.462 4.811 4.350 -0.003 0.000 0.252 60 T C 0.874 175.577 174.700 0.006 0.000 1.053 60 T CA 1.276 63.385 62.100 0.014 0.000 0.964 60 T CB 0.221 69.105 68.868 0.026 0.000 1.005 60 T HN 0.716 nan 8.240 nan 0.000 0.532 61 T N 3.693 118.241 114.554 -0.010 0.000 2.794 61 T HA 0.510 4.858 4.350 -0.003 0.000 0.296 61 T C -0.258 174.414 174.700 -0.046 0.000 0.949 61 T CA -0.057 62.017 62.100 -0.044 0.000 1.101 61 T CB 0.415 69.236 68.868 -0.078 0.000 0.905 61 T HN 0.326 nan 8.240 nan 0.000 0.516 62 M N 3.618 123.188 119.600 -0.049 0.000 2.321 62 M HA 0.539 5.018 4.480 -0.003 0.000 0.315 62 M C -1.133 175.136 176.300 -0.051 0.000 1.052 62 M CA -0.931 54.336 55.300 -0.055 0.000 0.936 62 M CB 2.201 34.770 32.600 -0.052 0.000 1.639 62 M HN 0.239 nan 8.290 nan 0.000 0.433 63 V N 3.971 123.852 119.914 -0.055 0.000 2.638 63 V HA 0.507 4.626 4.120 -0.003 0.000 0.306 63 V C -1.193 174.885 176.094 -0.025 0.000 1.052 63 V CA -0.791 61.494 62.300 -0.025 0.000 0.885 63 V CB 2.405 34.211 31.823 -0.027 0.000 0.999 63 V HN 0.695 nan 8.190 nan 0.000 0.424 64 L N 4.731 125.968 121.223 0.024 0.000 2.298 64 L HA 0.918 5.257 4.340 -0.003 0.000 0.284 64 L C 0.104 177.028 176.870 0.090 0.000 1.013 64 L CA -0.150 54.705 54.840 0.025 0.000 0.824 64 L CB 1.033 43.101 42.059 0.015 0.000 1.221 64 L HN 0.792 nan 8.230 nan 0.000 0.418 65 A N 3.420 126.284 122.820 0.072 0.000 2.324 65 A HA 0.934 5.252 4.320 -0.003 0.000 0.330 65 A C -0.086 177.549 177.584 0.085 0.000 1.165 65 A CA 0.044 52.138 52.037 0.096 0.000 0.813 65 A CB 1.199 20.246 19.000 0.078 0.000 1.197 65 A HN 0.926 nan 8.150 nan 0.000 0.484 66 G N 0.289 109.144 108.800 0.092 0.000 2.682 66 G HA2 0.616 4.574 3.960 -0.003 0.000 0.300 66 G HA3 0.616 4.574 3.960 -0.003 0.000 0.300 66 G C -0.454 174.502 174.900 0.092 0.000 1.391 66 G CA 0.084 45.229 45.100 0.075 0.000 0.990 66 G HN 1.152 nan 8.290 nan 0.000 0.501 67 T N -1.388 113.215 114.554 0.081 0.000 2.945 67 T HA 0.807 5.155 4.350 -0.003 0.000 0.286 67 T C -0.545 174.222 174.700 0.111 0.000 1.025 67 T CA -0.857 61.303 62.100 0.099 0.000 1.039 67 T CB 2.382 71.283 68.868 0.055 0.000 1.068 67 T HN 0.446 nan 8.240 nan 0.000 0.497 68 K N 1.014 121.518 120.400 0.174 0.000 2.553 68 K HA 0.619 4.937 4.320 -0.003 0.000 0.250 68 K C -1.890 174.885 176.600 0.293 0.000 0.953 68 K CA -0.519 55.880 56.287 0.186 0.000 0.800 68 K CB 1.418 33.998 32.500 0.134 0.000 1.243 68 K HN 0.521 nan 8.250 nan 0.000 0.435 69 L N 2.618 123.980 121.223 0.232 0.000 2.317 69 L HA 0.552 4.891 4.340 -0.003 0.000 0.281 69 L C -0.449 176.700 176.870 0.465 0.000 1.024 69 L CA -0.000 55.009 54.840 0.283 0.000 0.810 69 L CB 1.680 43.710 42.059 -0.049 0.000 1.240 69 L HN 0.628 nan 8.230 nan 0.000 0.427 70 E N 2.675 123.219 120.200 0.574 0.000 2.367 70 E HA 0.519 4.867 4.350 -0.003 0.000 0.273 70 E C -1.232 175.568 176.600 0.334 0.000 0.903 70 E CA -0.754 55.923 56.400 0.461 0.000 0.764 70 E CB 2.650 32.608 29.700 0.430 0.000 1.252 70 E HN 0.364 nan 8.360 nan 0.000 0.446 71 I N 2.252 122.873 120.570 0.084 0.000 2.325 71 I HA 0.249 4.417 4.170 -0.003 0.000 0.291 71 I C -0.408 175.676 176.117 -0.055 0.000 1.019 71 I CA -0.089 61.119 61.300 -0.153 0.000 1.302 71 I CB 0.636 38.449 38.000 -0.312 0.000 1.401 71 I HN 0.272 nan 8.210 nan 0.000 0.485 72 D N 4.794 125.146 120.400 -0.080 0.000 2.547 72 D HA 0.348 4.987 4.640 -0.003 0.000 0.231 72 D C -0.034 176.201 176.300 -0.107 0.000 1.099 72 D CA -0.501 53.468 54.000 -0.053 0.000 0.901 72 D CB 1.837 42.619 40.800 -0.030 0.000 1.478 72 D HN 0.410 nan 8.370 nan 0.000 0.471 73 K N 1.284 121.640 120.400 -0.073 0.000 2.382 73 K HA 0.392 4.710 4.320 -0.003 0.000 0.275 73 K C -2.365 174.141 176.600 -0.158 0.000 1.009 73 K CA -0.903 55.334 56.287 -0.083 0.000 0.970 73 K CB -0.730 31.753 32.500 -0.027 0.000 0.934 73 K HN 0.235 nan 8.250 nan 0.000 0.479 74 P HA 0.235 nan 4.420 nan 0.000 0.275 74 P C -0.859 176.315 177.300 -0.210 0.000 1.266 74 P CA -0.493 62.420 63.100 -0.311 0.000 0.793 74 P CB 0.118 31.706 31.700 -0.188 0.000 1.074 75 Y N -1.679 118.610 120.300 -0.019 0.000 2.319 75 Y HA 0.310 4.858 4.550 -0.003 0.000 0.328 75 Y C 2.322 178.214 175.900 -0.013 0.000 1.133 75 Y CA -0.169 57.922 58.100 -0.015 0.000 1.265 75 Y CB -1.191 37.258 38.460 -0.017 0.000 1.218 75 Y HN 0.520 nan 8.280 nan 0.000 0.508 76 E N 1.599 121.889 120.200 0.149 0.000 2.136 76 E HA -0.306 4.042 4.350 -0.003 0.000 0.202 76 E C 1.755 178.391 176.600 0.059 0.000 1.019 76 E CA 2.131 58.575 56.400 0.073 0.000 0.819 76 E CB -1.489 28.244 29.700 0.054 0.000 0.739 76 E HN 0.882 nan 8.360 nan 0.000 0.458 77 D N 0.020 120.466 120.400 0.076 0.000 2.218 77 D HA -0.020 4.618 4.640 -0.003 0.000 0.204 77 D C 1.760 178.088 176.300 0.047 0.000 0.976 77 D CA 1.905 55.938 54.000 0.055 0.000 0.853 77 D CB -0.494 40.339 40.800 0.055 0.000 0.939 77 D HN 0.831 nan 8.370 nan 0.000 0.481 78 T N -3.383 111.205 114.554 0.056 0.000 3.542 78 T HA 0.462 4.811 4.350 -0.003 0.000 0.276 78 T C -2.434 172.259 174.700 -0.011 0.000 1.412 78 T CA -0.723 61.391 62.100 0.024 0.000 1.664 78 T CB 1.664 70.553 68.868 0.034 0.000 0.863 78 T HN 0.063 nan 8.240 nan 0.000 0.661 79 P HA 0.156 nan 4.420 nan 0.000 0.241 79 P C 0.219 177.495 177.300 -0.040 0.000 1.191 79 P CA 0.283 63.365 63.100 -0.030 0.000 0.771 79 P CB 0.127 31.817 31.700 -0.017 0.000 0.929 80 N N 0.066 118.748 118.700 -0.031 0.000 2.467 80 N HA 0.182 4.920 4.740 -0.003 0.000 0.278 80 N C -0.363 175.129 175.510 -0.030 0.000 1.306 80 N CA 0.043 53.076 53.050 -0.029 0.000 0.905 80 N CB 0.433 38.909 38.487 -0.018 0.000 1.236 80 N HN 0.243 nan 8.380 nan 0.000 0.509 81 Q N -1.216 118.557 119.800 -0.046 0.000 2.391 81 Q HA 0.549 4.888 4.340 -0.003 0.000 0.279 81 Q C -0.101 175.852 176.000 -0.079 0.000 1.028 81 Q CA -0.949 54.826 55.803 -0.047 0.000 0.836 81 Q CB 2.112 30.829 28.738 -0.035 0.000 1.414 81 Q HN 0.230 nan 8.270 nan 0.000 0.397 82 G N 1.105 109.873 108.800 -0.053 0.000 2.525 82 G HA2 0.398 4.356 3.960 -0.003 0.000 0.287 82 G HA3 0.398 4.356 3.960 -0.003 0.000 0.287 82 G C -0.471 174.372 174.900 -0.095 0.000 1.350 82 G CA -0.337 44.727 45.100 -0.060 0.000 1.039 82 G HN 0.517 nan 8.290 nan 0.000 0.513 83 N N -0.929 117.706 118.700 -0.108 0.000 2.272 83 N HA 0.475 5.213 4.740 -0.003 0.000 0.305 83 N C -1.528 173.904 175.510 -0.130 0.000 1.103 83 N CA -0.504 52.466 53.050 -0.133 0.000 0.791 83 N CB 2.533 40.896 38.487 -0.206 0.000 1.356 83 N HN 0.328 nan 8.380 nan 0.000 0.486 84 L N 1.760 122.915 121.223 -0.114 0.000 2.356 84 L HA 0.634 4.972 4.340 -0.003 0.000 0.277 84 L C -1.333 175.450 176.870 -0.145 0.000 0.996 84 L CA -0.402 54.367 54.840 -0.118 0.000 0.822 84 L CB 0.963 42.984 42.059 -0.062 0.000 1.256 84 L HN 0.493 nan 8.230 nan 0.000 0.413 85 I N 6.006 126.452 120.570 -0.206 0.000 2.439 85 I HA 0.409 4.577 4.170 -0.003 0.000 0.283 85 I C -0.818 175.295 176.117 -0.006 0.000 1.023 85 I CA -0.820 60.376 61.300 -0.173 0.000 1.100 85 I CB 1.897 39.622 38.000 -0.458 0.000 1.238 85 I HN 0.249 nan 8.210 nan 0.000 0.445 86 V N 5.318 125.249 119.914 0.030 0.000 2.439 86 V HA 0.412 4.530 4.120 -0.003 0.000 0.282 86 V C -0.272 175.881 176.094 0.098 0.000 1.039 86 V CA -0.534 61.809 62.300 0.071 0.000 0.913 86 V CB 1.662 33.511 31.823 0.044 0.000 0.983 86 V HN 0.726 nan 8.190 nan 0.000 0.460 87 N N 2.988 121.766 118.700 0.129 0.000 2.249 87 N HA 0.668 5.407 4.740 -0.003 0.000 0.296 87 N C -1.478 174.074 175.510 0.069 0.000 1.051 87 N CA -0.342 52.774 53.050 0.111 0.000 0.815 87 N CB 2.198 40.783 38.487 0.165 0.000 1.487 87 N HN 0.383 nan 8.380 nan 0.000 0.475 88 V N 2.261 122.181 119.914 0.009 0.000 2.604 88 V HA 0.505 4.624 4.120 -0.003 0.000 0.305 88 V C -0.662 175.346 176.094 -0.143 0.000 1.043 88 V CA -0.682 61.589 62.300 -0.048 0.000 0.888 88 V CB 1.761 33.570 31.823 -0.023 0.000 0.995 88 V HN 0.639 nan 8.190 nan 0.000 0.429 89 E N 4.661 124.677 120.200 -0.307 0.000 2.224 89 E HA 0.522 4.870 4.350 -0.003 0.000 0.265 89 E C -1.471 174.981 176.600 -0.246 0.000 0.878 89 E CA -0.685 55.490 56.400 -0.374 0.000 0.759 89 E CB 2.816 32.061 29.700 -0.757 0.000 1.164 89 E HN 0.482 nan 8.360 nan 0.000 0.414 90 L N 4.235 125.395 121.223 -0.104 0.000 2.264 90 L HA 0.315 4.654 4.340 -0.003 0.000 0.289 90 L C 1.052 177.923 176.870 0.001 0.000 1.044 90 L CA -0.224 54.616 54.840 0.001 0.000 0.807 90 L CB 0.661 42.774 42.059 0.090 0.000 1.192 90 L HN 0.510 nan 8.230 nan 0.000 0.425 91 L N 1.800 123.043 121.223 0.033 0.000 2.316 91 L HA 0.203 4.541 4.340 -0.003 0.000 0.207 91 L C -0.761 176.142 176.870 0.054 0.000 1.070 91 L CA -0.271 54.596 54.840 0.044 0.000 0.820 91 L CB -1.263 40.842 42.059 0.077 0.000 0.992 91 L HN 0.553 nan 8.230 nan 0.000 0.466 105 E N -1.653 118.550 120.200 0.005 0.000 1.416 105 E HA -0.095 4.254 4.350 -0.003 0.000 0.227 105 E C 0.182 176.788 176.600 0.010 0.000 1.060 105 E CA 0.501 56.904 56.400 0.006 0.000 1.299 105 E CB -1.179 28.523 29.700 0.004 0.000 4.485 105 E HN 0.178 nan 8.360 nan 0.000 0.757 106 N N 1.324 120.035 118.700 0.018 0.000 2.270 106 N HA -0.022 4.717 4.740 -0.003 0.000 0.181 106 N C 1.708 177.235 175.510 0.029 0.000 1.016 106 N CA 1.332 54.401 53.050 0.032 0.000 0.870 106 N CB -0.054 38.467 38.487 0.056 0.000 0.979 106 N HN 0.305 nan 8.380 nan 0.000 0.431 107 A N 1.642 124.474 122.820 0.020 0.000 1.902 107 A HA -0.044 4.274 4.320 -0.003 0.000 0.217 107 A C 2.308 179.894 177.584 0.003 0.000 1.181 107 A CA 0.808 52.847 52.037 0.005 0.000 0.623 107 A CB -0.581 18.411 19.000 -0.013 0.000 0.818 107 A HN 0.137 nan 8.150 nan 0.000 0.443 108 I N -0.669 119.905 120.570 0.006 0.000 2.179 108 I HA -0.253 3.915 4.170 -0.003 0.000 0.242 108 I C 2.590 178.711 176.117 0.007 0.000 1.088 108 I CA 1.736 63.041 61.300 0.008 0.000 1.357 108 I CB -0.295 37.709 38.000 0.008 0.000 1.051 108 I HN 0.535 nan 8.210 nan 0.000 0.409 109 E N 1.347 121.550 120.200 0.006 0.000 2.038 109 E HA -0.253 4.095 4.350 -0.003 0.000 0.195 109 E C 2.371 178.973 176.600 0.003 0.000 1.000 109 E CA 1.516 57.918 56.400 0.003 0.000 0.803 109 E CB -0.099 29.603 29.700 0.004 0.000 0.750 109 E HN 0.420 nan 8.360 nan 0.000 0.448 110 L N 0.544 121.771 121.223 0.006 0.000 1.990 110 L HA -0.247 4.091 4.340 -0.003 0.000 0.213 110 L C 2.774 179.648 176.870 0.006 0.000 1.072 110 L CA 1.408 56.250 54.840 0.004 0.000 0.755 110 L CB -0.637 41.423 42.059 0.001 0.000 0.889 110 L HN 0.239 nan 8.230 nan 0.000 0.432 111 A N 0.256 123.082 122.820 0.009 0.000 1.873 111 A HA -0.260 4.058 4.320 -0.003 0.000 0.218 111 A C 2.379 179.971 177.584 0.014 0.000 1.193 111 A CA 2.087 54.135 52.037 0.017 0.000 0.629 111 A CB -0.623 18.391 19.000 0.023 0.000 0.826 111 A HN 0.379 nan 8.150 nan 0.000 0.447 112 R N -0.858 119.647 120.500 0.009 0.000 2.081 112 R HA -0.058 4.280 4.340 -0.003 0.000 0.235 112 R C 2.046 178.346 176.300 -0.000 0.000 1.131 112 R CA 1.363 57.466 56.100 0.004 0.000 0.960 112 R CB -0.669 29.631 30.300 0.000 0.000 0.856 112 R HN 0.405 nan 8.270 nan 0.000 0.436 113 V N 0.784 120.696 119.914 -0.003 0.000 2.295 113 V HA -0.217 3.901 4.120 -0.003 0.000 0.246 113 V C 2.416 178.509 176.094 -0.001 0.000 1.049 113 V CA 1.609 63.903 62.300 -0.010 0.000 1.024 113 V CB -0.350 31.462 31.823 -0.017 0.000 0.648 113 V HN 0.109 nan 8.190 nan 0.000 0.447 114 V N 0.399 120.318 119.914 0.007 0.000 2.255 114 V HA -0.314 3.804 4.120 -0.003 0.000 0.247 114 V C 2.452 178.557 176.094 0.019 0.000 1.051 114 V CA 2.436 64.746 62.300 0.017 0.000 1.018 114 V CB -0.731 31.106 31.823 0.023 0.000 0.641 114 V HN 0.689 nan 8.190 nan 0.000 0.445 115 D N 0.036 120.446 120.400 0.016 0.000 2.103 115 D HA -0.262 4.376 4.640 -0.003 0.000 0.190 115 D C 2.371 178.678 176.300 0.011 0.000 0.997 115 D CA 1.934 55.941 54.000 0.013 0.000 0.833 115 D CB -0.114 40.691 40.800 0.009 0.000 0.961 115 D HN 0.311 nan 8.370 nan 0.000 0.447 116 R N -0.098 120.406 120.500 0.006 0.000 2.103 116 R HA -0.151 4.187 4.340 -0.003 0.000 0.242 116 R C 2.610 178.916 176.300 0.010 0.000 1.142 116 R CA 1.887 57.989 56.100 0.004 0.000 0.960 116 R CB -0.244 30.053 30.300 -0.005 0.000 0.858 116 R HN 0.293 nan 8.270 nan 0.000 0.439 117 S N -0.119 115.589 115.700 0.013 0.000 2.436 117 S HA -0.006 4.462 4.470 -0.003 0.000 0.228 117 S C 1.959 176.588 174.600 0.048 0.000 1.014 117 S CA 0.472 58.685 58.200 0.023 0.000 0.950 117 S CB -0.129 63.081 63.200 0.016 0.000 0.784 117 S HN 0.226 nan 8.310 nan 0.000 0.504 118 L N 0.501 121.750 121.223 0.043 0.000 2.131 118 L HA 0.162 4.501 4.340 -0.003 0.000 0.206 118 L C 3.114 180.007 176.870 0.039 0.000 1.087 118 L CA 1.127 55.997 54.840 0.049 0.000 0.767 118 L CB -0.362 41.717 42.059 0.032 0.000 0.917 118 L HN 0.291 nan 8.230 nan 0.000 0.441 119 R N 0.169 120.684 120.500 0.025 0.000 2.055 119 R HA -0.119 4.219 4.340 -0.003 0.000 0.226 119 R C 1.817 178.134 176.300 0.028 0.000 1.135 119 R CA 1.503 57.613 56.100 0.017 0.000 0.959 119 R CB 0.019 30.324 30.300 0.009 0.000 0.854 119 R HN 0.238 nan 8.270 nan 0.000 0.431 120 D N -0.033 120.386 120.400 0.031 0.000 2.219 120 D HA -0.107 4.532 4.640 -0.003 0.000 0.205 120 D C 1.801 178.137 176.300 0.060 0.000 0.970 120 D CA 1.533 55.554 54.000 0.035 0.000 0.851 120 D CB -0.037 40.776 40.800 0.022 0.000 0.943 120 D HN 0.305 nan 8.370 nan 0.000 0.488 121 S N 0.260 116.013 115.700 0.088 0.000 2.489 121 S HA -0.063 4.405 4.470 -0.003 0.000 0.228 121 S C 0.842 175.577 174.600 0.225 0.000 0.995 121 S CA 0.069 58.366 58.200 0.162 0.000 0.934 121 S CB -0.182 63.140 63.200 0.204 0.000 0.771 121 S HN 0.177 nan 8.310 nan 0.000 0.522 122 K N 0.157 120.624 120.400 0.110 0.000 3.117 122 K HA -0.212 4.107 4.320 -0.003 0.000 0.269 122 K C 1.062 177.615 176.600 -0.079 0.000 1.098 122 K CA 0.527 56.831 56.287 0.029 0.000 0.785 122 K CB -2.402 30.119 32.500 0.035 0.000 1.242 122 K HN 0.555 nan 8.250 nan 0.000 0.491 123 A N 0.493 123.310 122.820 -0.005 0.000 1.898 123 A HA -0.041 4.277 4.320 -0.003 0.000 0.216 123 A C 1.023 178.483 177.584 -0.207 0.000 1.181 123 A CA 1.048 53.008 52.037 -0.128 0.000 0.620 123 A CB 0.079 19.154 19.000 0.124 0.000 0.819 123 A HN 0.326 nan 8.150 nan 0.000 0.442 124 L N 0.534 121.683 121.223 -0.123 0.000 2.272 124 L HA 0.445 4.784 4.340 -0.003 0.000 0.289 124 L C -0.958 175.844 176.870 -0.113 0.000 1.032 124 L CA -0.713 54.044 54.840 -0.139 0.000 0.810 124 L CB 1.274 43.269 42.059 -0.108 0.000 1.205 124 L HN 0.143 nan 8.230 nan 0.000 0.422 125 D N 4.704 125.029 120.400 -0.124 0.000 2.393 125 D HA 0.125 4.763 4.640 -0.003 0.000 0.232 125 D C 1.067 177.330 176.300 -0.061 0.000 1.192 125 D CA 0.055 54.001 54.000 -0.089 0.000 0.882 125 D CB 0.625 41.368 40.800 -0.094 0.000 1.038 125 D HN 0.668 nan 8.370 nan 0.000 0.499 126 L N 2.553 123.749 121.223 -0.045 0.000 2.201 126 L HA -0.129 4.209 4.340 -0.003 0.000 0.212 126 L C 2.419 179.276 176.870 -0.021 0.000 1.105 126 L CA 1.334 56.154 54.840 -0.033 0.000 0.775 126 L CB -0.536 41.505 42.059 -0.031 0.000 0.913 126 L HN 0.462 nan 8.230 nan 0.000 0.440 127 T N -3.506 111.034 114.554 -0.022 0.000 3.035 127 T HA -0.124 4.224 4.350 -0.003 0.000 0.268 127 T C 1.538 176.233 174.700 -0.009 0.000 1.109 127 T CA 0.654 62.744 62.100 -0.016 0.000 1.119 127 T CB -0.130 68.729 68.868 -0.016 0.000 0.900 127 T HN 0.268 nan 8.240 nan 0.000 0.503 128 K N 0.395 120.789 120.400 -0.010 0.000 2.410 128 K HA 0.370 4.688 4.320 -0.003 0.000 0.200 128 K C 0.923 177.548 176.600 0.041 0.000 1.023 128 K CA -0.076 56.213 56.287 0.002 0.000 1.149 128 K CB 0.117 32.605 32.500 -0.021 0.000 0.859 128 K HN 0.373 nan 8.250 nan 0.000 0.514 129 L N 1.104 122.363 121.223 0.060 0.000 2.700 129 L HA 0.135 4.473 4.340 -0.003 0.000 0.234 129 L C -0.046 176.918 176.870 0.157 0.000 1.156 129 L CA -0.223 54.718 54.840 0.170 0.000 0.946 129 L CB 0.642 42.783 42.059 0.137 0.000 1.216 129 L HN -0.128 nan 8.230 nan 0.000 0.493 130 V N 0.603 120.551 119.914 0.057 0.000 2.583 130 V HA 0.121 4.240 4.120 -0.003 0.000 0.287 130 V C 1.074 177.153 176.094 -0.026 0.000 1.051 130 V CA 0.173 62.466 62.300 -0.013 0.000 1.010 130 V CB 1.956 33.765 31.823 -0.024 0.000 0.988 130 V HN 0.166 nan 8.190 nan 0.000 0.478 131 I N 2.669 123.172 120.570 -0.112 0.000 3.325 131 I HA 0.254 4.422 4.170 -0.003 0.000 0.237 131 I C 1.278 177.341 176.117 -0.090 0.000 1.068 131 I CA 0.795 62.017 61.300 -0.129 0.000 1.511 131 I CB -0.006 37.824 38.000 -0.282 0.000 1.409 131 I HN 0.688 nan 8.210 nan 0.000 0.464 132 E N 2.707 122.845 120.200 -0.104 0.000 2.114 132 E HA 0.439 4.788 4.350 -0.003 0.000 0.266 132 E C -2.592 173.968 176.600 -0.067 0.000 0.896 132 E CA -2.293 54.064 56.400 -0.072 0.000 0.750 132 E CB 0.026 29.684 29.700 -0.069 0.000 1.121 132 E HN 0.039 nan 8.360 nan 0.000 0.413 133 P HA 0.141 nan 4.420 nan 0.000 0.263 133 P C 1.325 178.599 177.300 -0.044 0.000 1.175 133 P CA 2.016 65.089 63.100 -0.044 0.000 0.761 133 P CB 1.078 32.759 31.700 -0.030 0.000 0.794 134 G N 1.354 110.125 108.800 -0.047 0.000 2.435 134 G HA2 -0.420 3.539 3.960 -0.003 0.000 0.245 134 G HA3 -0.420 3.539 3.960 -0.003 0.000 0.245 134 G C 1.287 176.158 174.900 -0.049 0.000 1.073 134 G CA 0.994 46.070 45.100 -0.041 0.000 0.638 134 G HN 0.802 nan 8.290 nan 0.000 0.521 135 K N -0.411 119.955 120.400 -0.058 0.000 2.141 135 K HA 0.703 5.022 4.320 -0.003 0.000 0.202 135 K C 1.350 177.897 176.600 -0.087 0.000 1.045 135 K CA 2.145 58.395 56.287 -0.062 0.000 0.971 135 K CB -0.103 32.364 32.500 -0.055 0.000 0.795 135 K HN 2.125 nan 8.250 nan 0.000 0.459 136 S N -0.591 115.040 115.700 -0.115 0.000 2.566 136 S HA 0.599 5.068 4.470 -0.003 0.000 0.273 136 S C -0.578 173.898 174.600 -0.207 0.000 1.157 136 S CA -0.129 57.973 58.200 -0.163 0.000 0.938 136 S CB 0.831 63.922 63.200 -0.182 0.000 1.087 136 S HN 1.116 nan 8.310 nan 0.000 0.474 137 V N -0.864 118.913 119.914 -0.228 0.000 3.160 137 V HA 0.810 4.929 4.120 -0.003 0.000 0.310 137 V C -1.273 174.685 176.094 -0.226 0.000 1.181 137 V CA -1.530 60.640 62.300 -0.217 0.000 1.047 137 V CB 0.887 32.624 31.823 -0.143 0.000 1.068 137 V HN 0.982 nan 8.190 nan 0.000 0.441 138 W N 0.424 121.685 121.300 -0.064 0.000 2.272 138 W HA 0.609 5.269 4.660 0.001 0.000 0.318 138 W C 0.318 176.782 176.519 -0.091 0.000 1.255 138 W CA -0.019 57.298 57.345 -0.047 0.000 1.200 138 W CB 1.391 30.831 29.460 -0.034 0.000 1.170 138 W HN 0.618 nan 8.180 nan 0.000 0.549 139 T N 3.215 117.897 114.554 0.212 0.000 2.749 139 T HA 0.304 4.652 4.350 -0.003 0.000 0.287 139 T C -0.421 174.283 174.700 0.006 0.000 0.970 139 T CA -0.636 61.453 62.100 -0.018 0.000 0.980 139 T CB 0.760 69.535 68.868 -0.155 0.000 0.924 139 T HN 0.058 nan 8.240 nan 0.000 0.456 140 V N 4.508 124.368 119.914 -0.090 0.000 2.334 140 V HA 0.244 4.362 4.120 -0.003 0.000 0.267 140 V C -0.559 175.486 176.094 -0.082 0.000 1.040 140 V CA -0.989 61.290 62.300 -0.035 0.000 0.866 140 V CB -0.044 31.751 31.823 -0.046 0.000 1.019 140 V HN 0.838 nan 8.190 nan 0.000 0.468 141 W N 5.659 126.994 121.300 0.058 0.000 2.358 141 W HA 0.531 5.189 4.660 -0.003 0.000 0.307 141 W C -0.194 176.356 176.519 0.052 0.000 1.203 141 W CA -0.472 56.910 57.345 0.062 0.000 1.279 141 W CB 0.964 30.466 29.460 0.070 0.000 1.264 141 W HN 0.371 nan 8.180 nan 0.000 0.474 142 L N 5.640 127.007 121.223 0.240 0.000 2.276 142 L HA 0.428 4.767 4.340 -0.003 0.000 0.286 142 L C -0.733 176.259 176.870 0.203 0.000 1.024 142 L CA -0.265 54.679 54.840 0.174 0.000 0.826 142 L CB 0.442 42.561 42.059 0.100 0.000 1.211 142 L HN 0.291 nan 8.230 nan 0.000 0.422 143 D N 5.103 125.629 120.400 0.209 0.000 2.381 143 D HA 0.336 4.974 4.640 -0.003 0.000 0.235 143 D C -0.912 175.555 176.300 0.278 0.000 1.068 143 D CA -0.164 53.991 54.000 0.257 0.000 0.832 143 D CB 2.500 43.473 40.800 0.289 0.000 1.101 143 D HN 0.241 nan 8.370 nan 0.000 0.515 144 V N 3.551 123.616 119.914 0.251 0.000 2.357 144 V HA 0.211 4.329 4.120 -0.003 0.000 0.284 144 V C -0.849 175.370 176.094 0.209 0.000 1.018 144 V CA -0.681 61.741 62.300 0.203 0.000 0.841 144 V CB 0.649 32.529 31.823 0.094 0.000 0.991 144 V HN 0.386 nan 8.190 nan 0.000 0.437 145 Y N 3.348 123.662 120.300 0.024 0.000 2.356 145 Y HA 0.460 5.009 4.550 -0.003 0.000 0.334 145 Y C 0.229 176.130 175.900 0.002 0.000 0.958 145 Y CA -0.863 57.250 58.100 0.021 0.000 1.196 145 Y CB 1.905 40.382 38.460 0.028 0.000 1.137 145 Y HN 0.401 nan 8.280 nan 0.000 0.485 146 V N 6.509 126.441 119.914 0.030 0.000 2.405 146 V HA 0.045 4.163 4.120 -0.003 0.000 0.264 146 V C 0.925 177.049 176.094 0.051 0.000 1.048 146 V CA 0.266 62.570 62.300 0.006 0.000 0.966 146 V CB 0.393 32.184 31.823 -0.054 0.000 1.015 146 V HN 0.837 nan 8.190 nan 0.000 0.477 147 L N 2.361 123.615 121.223 0.050 0.000 2.408 147 L HA 0.362 4.700 4.340 -0.003 0.000 0.215 147 L C 0.391 177.295 176.870 0.057 0.000 1.081 147 L CA 0.631 55.510 54.840 0.066 0.000 0.840 147 L CB 0.276 42.363 42.059 0.047 0.000 1.002 147 L HN 0.558 nan 8.230 nan 0.000 0.468 148 D N -1.060 119.363 120.400 0.038 0.000 2.736 148 D HA 0.167 4.805 4.640 -0.003 0.000 0.243 148 D C -1.499 174.836 176.300 0.058 0.000 1.304 148 D CA -0.452 53.581 54.000 0.055 0.000 0.934 148 D CB 1.202 42.018 40.800 0.028 0.000 1.382 148 D HN -0.092 nan 8.370 nan 0.000 0.571 149 Y N 2.280 122.584 120.300 0.008 0.000 2.595 149 Y HA 0.452 5.000 4.550 -0.003 0.000 0.347 149 Y C 1.232 177.136 175.900 0.007 0.000 1.025 149 Y CA -0.090 58.014 58.100 0.007 0.000 1.295 149 Y CB 1.003 39.465 38.460 0.004 0.000 1.147 149 Y HN 0.557 nan 8.280 nan 0.000 0.515 150 G N 2.725 111.584 108.800 0.097 0.000 3.651 150 G HA2 0.444 4.403 3.960 -0.003 0.000 0.279 150 G HA3 0.444 4.403 3.960 -0.003 0.000 0.279 150 G C 0.222 175.174 174.900 0.086 0.000 1.024 150 G CA 0.076 45.237 45.100 0.102 0.000 0.813 150 G HN 1.050 nan 8.290 nan 0.000 0.518 151 G N 0.434 109.295 108.800 0.101 0.000 2.712 151 G HA2 0.189 4.148 3.960 -0.003 0.000 0.686 151 G HA3 0.189 4.148 3.960 -0.003 0.000 0.686 151 G C 0.011 174.895 174.900 -0.026 0.000 1.181 151 G CA 0.036 45.185 45.100 0.083 0.000 0.762 151 G HN 1.273 nan 8.290 nan 0.000 0.641 152 N N -0.839 117.855 118.700 -0.011 0.000 2.725 152 N HA -0.185 4.553 4.740 -0.003 0.000 0.251 152 N C 1.516 176.981 175.510 -0.076 0.000 1.031 152 N CA 1.727 54.760 53.050 -0.028 0.000 0.720 152 N CB -0.975 37.499 38.487 -0.022 0.000 0.930 152 N HN 1.432 nan 8.380 nan 0.000 0.543 153 V N -0.082 119.723 119.914 -0.182 0.000 2.392 153 V HA -0.263 3.856 4.120 -0.003 0.000 0.249 153 V C 2.349 178.379 176.094 -0.108 0.000 1.059 153 V CA 1.944 64.095 62.300 -0.248 0.000 1.051 153 V CB -0.491 31.040 31.823 -0.487 0.000 0.658 153 V HN 0.575 nan 8.190 nan 0.000 0.455 154 L N 0.618 121.808 121.223 -0.054 0.000 1.989 154 L HA -0.212 4.126 4.340 -0.003 0.000 0.211 154 L C 2.096 178.975 176.870 0.016 0.000 1.071 154 L CA 2.305 57.137 54.840 -0.013 0.000 0.749 154 L CB -1.011 41.049 42.059 0.001 0.000 0.890 154 L HN 0.332 nan 8.230 nan 0.000 0.431 155 D N -0.103 120.326 120.400 0.047 0.000 2.149 155 D HA -0.159 4.479 4.640 -0.003 0.000 0.198 155 D C 2.202 178.541 176.300 0.066 0.000 0.990 155 D CA 1.540 55.599 54.000 0.098 0.000 0.839 155 D CB -0.349 40.577 40.800 0.210 0.000 0.948 155 D HN 0.525 nan 8.370 nan 0.000 0.460 156 A N 0.158 122.999 122.820 0.034 0.000 1.930 156 A HA -0.170 4.149 4.320 -0.003 0.000 0.217 156 A C 2.463 180.042 177.584 -0.008 0.000 1.175 156 A CA 1.169 53.208 52.037 0.003 0.000 0.627 156 A CB -0.888 18.094 19.000 -0.030 0.000 0.815 156 A HN 0.353 nan 8.150 nan 0.000 0.443 157 C N -1.087 118.207 119.300 -0.010 0.000 2.446 157 C HA -0.067 4.392 4.460 -0.003 0.000 0.277 157 C C 3.043 178.045 174.990 0.019 0.000 1.275 157 C CA 1.539 60.557 59.018 0.000 0.000 1.727 157 C CB -1.427 26.309 27.740 -0.006 0.000 2.010 157 C HN 0.649 nan 8.230 nan 0.000 0.486 158 T N 1.583 116.152 114.554 0.026 0.000 2.746 158 T HA -0.108 4.240 4.350 -0.003 0.000 0.267 158 T C 1.724 176.446 174.700 0.038 0.000 1.039 158 T CA 1.227 63.350 62.100 0.038 0.000 1.142 158 T CB -0.309 68.587 68.868 0.047 0.000 0.866 158 T HN 0.453 nan 8.240 nan 0.000 0.444 159 L N 0.779 122.014 121.223 0.021 0.000 2.017 159 L HA -0.119 4.219 4.340 -0.003 0.000 0.208 159 L C 3.074 179.948 176.870 0.006 0.000 1.073 159 L CA 1.371 56.212 54.840 0.002 0.000 0.745 159 L CB -0.707 41.334 42.059 -0.030 0.000 0.894 159 L HN 0.247 nan 8.230 nan 0.000 0.432 160 A N -0.711 122.111 122.820 0.005 0.000 1.902 160 A HA -0.200 4.118 4.320 -0.003 0.000 0.217 160 A C 2.505 180.113 177.584 0.040 0.000 1.181 160 A CA 2.132 54.176 52.037 0.012 0.000 0.623 160 A CB -0.658 18.348 19.000 0.010 0.000 0.818 160 A HN 0.383 nan 8.150 nan 0.000 0.443 161 S N -0.408 115.321 115.700 0.048 0.000 2.348 161 S HA -0.147 4.321 4.470 -0.003 0.000 0.221 161 S C 1.941 176.588 174.600 0.078 0.000 1.033 161 S CA 1.524 59.761 58.200 0.061 0.000 1.010 161 S CB -0.622 62.611 63.200 0.055 0.000 0.891 161 S HN 0.341 nan 8.310 nan 0.000 0.442 162 V N 2.203 122.174 119.914 0.094 0.000 2.287 162 V HA -0.250 3.869 4.120 -0.003 0.000 0.248 162 V C 2.667 178.890 176.094 0.215 0.000 1.053 162 V CA 1.816 64.214 62.300 0.162 0.000 1.027 162 V CB -1.307 30.613 31.823 0.162 0.000 0.646 162 V HN 0.550 nan 8.190 nan 0.000 0.447 163 A N -0.037 122.859 122.820 0.127 0.000 1.883 163 A HA -0.169 4.149 4.320 -0.003 0.000 0.217 163 A C 2.430 180.088 177.584 0.123 0.000 1.186 163 A CA 2.335 54.439 52.037 0.112 0.000 0.624 163 A CB -0.870 18.153 19.000 0.038 0.000 0.822 163 A HN 0.603 nan 8.150 nan 0.000 0.444 164 A N -0.423 122.450 122.820 0.089 0.000 1.902 164 A HA -0.023 4.295 4.320 -0.003 0.000 0.217 164 A C 2.183 179.800 177.584 0.056 0.000 1.181 164 A CA 1.487 53.566 52.037 0.071 0.000 0.623 164 A CB -0.592 18.447 19.000 0.064 0.000 0.818 164 A HN 0.478 nan 8.150 nan 0.000 0.443 165 L N -2.370 118.884 121.223 0.051 0.000 2.017 165 L HA -0.208 4.130 4.340 -0.003 0.000 0.208 165 L C 2.538 179.363 176.870 -0.074 0.000 1.073 165 L CA 1.532 56.354 54.840 -0.030 0.000 0.745 165 L CB -0.650 41.371 42.059 -0.063 0.000 0.894 165 L HN 0.456 nan 8.230 nan 0.000 0.432 166 Y N -0.466 119.822 120.300 -0.020 0.000 2.352 166 Y HA -0.206 4.342 4.550 -0.002 0.000 0.292 166 Y C 2.493 178.375 175.900 -0.030 0.000 1.136 166 Y CA 1.408 59.494 58.100 -0.024 0.000 1.227 166 Y CB -0.285 38.171 38.460 -0.006 0.000 0.991 166 Y HN 0.279 nan 8.280 nan 0.000 0.545 167 N N -0.252 118.518 118.700 0.117 0.000 2.494 167 N HA -0.066 4.672 4.740 -0.003 0.000 0.182 167 N C -0.245 175.261 175.510 -0.007 0.000 1.076 167 N CA 0.278 53.362 53.050 0.057 0.000 0.908 167 N CB 0.131 38.655 38.487 0.060 0.000 0.967 167 N HN 0.116 nan 8.380 nan 0.000 0.449 168 T N 1.729 116.257 114.554 -0.044 0.000 2.888 168 T HA 0.100 4.449 4.350 -0.003 0.000 0.301 168 T C -0.025 174.571 174.700 -0.174 0.000 1.001 168 T CA 0.248 62.286 62.100 -0.103 0.000 1.147 168 T CB 1.042 69.834 68.868 -0.126 0.000 0.931 168 T HN 0.013 nan 8.240 nan 0.000 0.541 169 K N 2.445 122.705 120.400 -0.233 0.000 2.183 169 K HA 0.499 4.818 4.320 -0.003 0.000 0.274 169 K C -0.599 175.637 176.600 -0.607 0.000 1.009 169 K CA -0.458 55.591 56.287 -0.397 0.000 0.888 169 K CB 1.191 33.421 32.500 -0.450 0.000 1.078 169 K HN 0.320 nan 8.250 nan 0.000 0.459 170 V N 4.458 124.035 119.914 -0.561 0.000 2.481 170 V HA 0.331 4.449 4.120 -0.003 0.000 0.286 170 V C -0.493 175.285 176.094 -0.527 0.000 1.042 170 V CA -0.787 61.164 62.300 -0.581 0.000 0.928 170 V CB 0.435 31.980 31.823 -0.462 0.000 0.986 170 V HN 0.573 nan 8.190 nan 0.000 0.462 171 Y N 1.570 121.814 120.300 -0.094 0.000 2.458 171 Y HA 0.608 5.156 4.550 -0.003 0.000 0.322 171 Y C 0.866 176.855 175.900 0.148 0.000 1.259 171 Y CA -0.635 57.493 58.100 0.047 0.000 1.302 171 Y CB 0.685 39.191 38.460 0.076 0.000 1.314 171 Y HN 0.616 nan 8.280 nan 0.000 0.509 172 K N 0.361 120.945 120.400 0.306 0.000 2.382 172 K HA 0.505 4.823 4.320 -0.003 0.000 0.275 172 K C -0.899 175.834 176.600 0.221 0.000 1.009 172 K CA -0.434 55.980 56.287 0.212 0.000 0.970 172 K CB -0.146 32.440 32.500 0.143 0.000 0.934 172 K HN 0.505 nan 8.250 nan 0.000 0.479 173 V N 1.855 121.870 119.914 0.167 0.000 2.328 173 V HA 0.541 4.660 4.120 -0.003 0.000 0.278 173 V C 0.555 176.677 176.094 0.047 0.000 1.021 173 V CA -0.640 61.719 62.300 0.099 0.000 0.838 173 V CB 0.662 32.515 31.823 0.051 0.000 0.999 173 V HN 0.985 nan 8.190 nan 0.000 0.447 174 E N 3.096 123.315 120.200 0.032 0.000 2.152 174 E HA 0.640 4.988 4.350 -0.003 0.000 0.285 174 E C 0.067 176.663 176.600 -0.006 0.000 1.043 174 E CA 0.211 56.621 56.400 0.015 0.000 0.839 174 E CB 1.134 30.845 29.700 0.017 0.000 1.069 174 E HN 1.018 nan 8.360 nan 0.000 0.399 181 S N 0.304 115.985 115.700 -0.033 0.000 2.536 181 S HA 0.820 5.288 4.470 -0.003 0.000 0.287 181 S C -0.679 173.927 174.600 0.010 0.000 1.101 181 S CA -0.291 57.902 58.200 -0.012 0.000 0.950 181 S CB 1.728 64.925 63.200 -0.004 0.000 1.056 181 S HN 1.524 nan 8.310 nan 0.000 0.481 182 V N 3.390 123.325 119.914 0.035 0.000 2.407 182 V HA 0.416 4.534 4.120 -0.003 0.000 0.278 182 V C 0.344 176.472 176.094 0.056 0.000 1.037 182 V CA -0.975 61.385 62.300 0.099 0.000 0.900 182 V CB 1.216 33.139 31.823 0.167 0.000 0.983 182 V HN 0.918 nan 8.190 nan 0.000 0.459 183 N N 4.201 122.949 118.700 0.081 0.000 2.558 183 N HA 0.213 4.951 4.740 -0.003 0.000 0.233 183 N C 0.661 176.168 175.510 -0.004 0.000 1.038 183 N CA -0.469 52.603 53.050 0.036 0.000 0.934 183 N CB 0.578 39.100 38.487 0.058 0.000 1.175 183 N HN 0.597 nan 8.380 nan 0.000 0.512 184 K N 1.600 121.895 120.400 -0.175 0.000 2.525 184 K HA -0.020 4.299 4.320 -0.003 0.000 0.192 184 K C 0.174 176.578 176.600 -0.326 0.000 1.029 184 K CA 0.391 56.339 56.287 -0.565 0.000 1.029 184 K CB 0.058 32.196 32.500 -0.602 0.000 0.814 184 K HN 0.602 nan 8.250 nan 0.000 0.503 185 N N -0.529 118.142 118.700 -0.049 0.000 2.235 185 N HA 0.006 4.745 4.740 -0.003 0.000 0.231 185 N C -0.499 175.080 175.510 0.114 0.000 1.177 185 N CA -0.033 53.046 53.050 0.049 0.000 0.874 185 N CB 0.348 38.842 38.487 0.011 0.000 1.097 185 N HN 0.026 nan 8.380 nan 0.000 0.518 186 E N 0.432 120.737 120.200 0.175 0.000 2.207 186 E HA 0.492 4.841 4.350 -0.003 0.000 0.250 186 E C -0.940 175.794 176.600 0.223 0.000 0.890 186 E CA -0.864 55.633 56.400 0.160 0.000 0.749 186 E CB 0.838 30.604 29.700 0.110 0.000 1.193 186 E HN 0.166 nan 8.360 nan 0.000 0.423 187 V N 3.428 123.422 119.914 0.133 0.000 2.470 187 V HA 0.053 4.172 4.120 -0.003 0.000 0.276 187 V C 1.320 177.390 176.094 -0.039 0.000 1.040 187 V CA 0.093 62.371 62.300 -0.037 0.000 1.008 187 V CB 1.115 32.878 31.823 -0.100 0.000 0.990 187 V HN 0.752 nan 8.190 nan 0.000 0.477 188 V N 4.319 124.193 119.914 -0.066 0.000 2.949 188 V HA 0.451 4.570 4.120 -0.003 0.000 0.245 188 V C 1.117 177.176 176.094 -0.058 0.000 1.086 188 V CA 1.649 63.934 62.300 -0.026 0.000 1.097 188 V CB 0.470 32.310 31.823 0.029 0.000 0.762 188 V HN 1.030 nan 8.190 nan 0.000 0.470 189 G N -0.908 107.821 108.800 -0.118 0.000 2.450 189 G HA2 0.356 4.314 3.960 -0.003 0.000 0.273 189 G HA3 0.356 4.314 3.960 -0.003 0.000 0.273 189 G C -1.522 173.278 174.900 -0.167 0.000 1.221 189 G CA -0.620 44.411 45.100 -0.114 0.000 0.900 189 G HN 0.022 nan 8.290 nan 0.000 0.483 190 K N -0.784 119.527 120.400 -0.148 0.000 2.346 190 K HA 0.640 4.959 4.320 -0.003 0.000 0.238 190 K C -1.054 175.425 176.600 -0.201 0.000 1.039 190 K CA -0.954 55.230 56.287 -0.172 0.000 0.861 190 K CB 2.080 34.508 32.500 -0.121 0.000 1.278 190 K HN 0.195 nan 8.250 nan 0.000 0.460 191 L N 2.957 124.040 121.223 -0.232 0.000 2.456 191 L HA 0.124 4.462 4.340 -0.003 0.000 0.272 191 L C -1.932 174.804 176.870 -0.225 0.000 1.189 191 L CA -1.579 53.113 54.840 -0.246 0.000 0.846 191 L CB -0.237 41.663 42.059 -0.266 0.000 1.111 191 L HN 0.404 nan 8.230 nan 0.000 0.475 192 P HA 0.120 nan 4.420 nan 0.000 0.256 192 P C -0.861 176.314 177.300 -0.208 0.000 1.688 192 P CA 0.044 63.048 63.100 -0.159 0.000 1.162 192 P CB -0.194 31.441 31.700 -0.109 0.000 1.870 193 L N 3.055 124.115 121.223 -0.271 0.000 2.282 193 L HA 0.327 4.665 4.340 -0.003 0.000 0.288 193 L C 1.582 178.292 176.870 -0.266 0.000 1.033 193 L CA -0.565 54.067 54.840 -0.348 0.000 0.807 193 L CB 1.031 42.681 42.059 -0.681 0.000 1.209 193 L HN 0.039 nan 8.230 nan 0.000 0.423 194 N N 1.830 120.303 118.700 -0.377 0.000 2.290 194 N HA 0.008 4.747 4.740 -0.003 0.000 0.179 194 N C -0.828 174.459 175.510 -0.372 0.000 1.016 194 N CA 0.920 53.663 53.050 -0.513 0.000 0.871 194 N CB 0.324 38.234 38.487 -0.961 0.000 0.987 194 N HN 0.548 nan 8.380 nan 0.000 0.431 195 Y N -2.843 117.537 120.300 0.133 0.000 2.687 195 Y HA 0.474 5.023 4.550 -0.002 0.000 0.338 195 Y C -2.955 173.103 175.900 0.264 0.000 1.189 195 Y CA -2.516 55.700 58.100 0.193 0.000 1.097 195 Y CB -0.048 38.473 38.460 0.103 0.000 1.342 195 Y HN -0.207 nan 8.280 nan 0.000 0.461 196 P HA 0.417 nan 4.420 nan 0.000 0.275 196 P C -0.930 176.536 177.300 0.276 0.000 1.266 196 P CA -0.237 63.061 63.100 0.330 0.000 0.793 196 P CB 2.009 33.755 31.700 0.077 0.000 1.074 197 V N -0.108 119.923 119.914 0.194 0.000 2.888 197 V HA 0.386 4.505 4.120 -0.003 0.000 0.309 197 V C -0.144 176.013 176.094 0.105 0.000 1.114 197 V CA -0.719 61.668 62.300 0.146 0.000 0.940 197 V CB 2.461 34.380 31.823 0.160 0.000 1.021 197 V HN 0.503 nan 8.190 nan 0.000 0.426 198 V N 1.151 121.129 119.914 0.106 0.000 2.823 198 V HA 0.823 4.942 4.120 -0.003 0.000 0.312 198 V C -0.354 175.823 176.094 0.138 0.000 1.072 198 V CA -0.452 61.905 62.300 0.096 0.000 0.937 198 V CB 2.026 33.886 31.823 0.061 0.000 1.013 198 V HN 0.780 nan 8.190 nan 0.000 0.430 199 T N 4.723 119.351 114.554 0.123 0.000 2.779 199 T HA 0.747 5.096 4.350 -0.003 0.000 0.280 199 T C -0.620 174.210 174.700 0.216 0.000 0.987 199 T CA 0.031 62.217 62.100 0.142 0.000 0.966 199 T CB 1.108 70.026 68.868 0.085 0.000 0.933 199 T HN 0.583 nan 8.240 nan 0.000 0.442 200 I N 2.663 123.411 120.570 0.296 0.000 2.389 200 I HA 0.311 4.480 4.170 -0.003 0.000 0.288 200 I C 0.167 176.464 176.117 0.300 0.000 0.999 200 I CA -0.080 61.439 61.300 0.365 0.000 1.129 200 I CB 1.810 40.059 38.000 0.415 0.000 1.288 200 I HN 0.499 nan 8.210 nan 0.000 0.444 201 S N 5.154 120.976 115.700 0.204 0.000 2.457 201 S HA 0.601 5.070 4.470 -0.003 0.000 0.289 201 S C -0.319 174.335 174.600 0.090 0.000 1.163 201 S CA -0.609 57.662 58.200 0.118 0.000 1.078 201 S CB 1.212 64.446 63.200 0.056 0.000 0.987 201 S HN 0.283 nan 8.310 nan 0.000 0.482 202 V N 2.966 122.957 119.914 0.130 0.000 2.409 202 V HA 0.686 4.804 4.120 -0.003 0.000 0.291 202 V C 0.184 176.322 176.094 0.073 0.000 1.020 202 V CA -0.788 61.572 62.300 0.100 0.000 0.848 202 V CB 1.288 33.209 31.823 0.164 0.000 0.990 202 V HN 0.951 nan 8.190 nan 0.000 0.430 203 A N 4.199 127.043 122.820 0.040 0.000 2.301 203 A HA 0.753 5.072 4.320 -0.003 0.000 0.312 203 A C -0.195 177.428 177.584 0.066 0.000 1.182 203 A CA -0.660 51.408 52.037 0.052 0.000 0.826 203 A CB 0.905 19.937 19.000 0.053 0.000 1.134 203 A HN 0.772 nan 8.150 nan 0.000 0.501 204 K N 2.241 122.686 120.400 0.075 0.000 2.267 204 K HA 0.490 4.808 4.320 -0.003 0.000 0.282 204 K C -1.350 175.322 176.600 0.121 0.000 1.078 204 K CA 0.051 56.389 56.287 0.086 0.000 0.903 204 K CB 0.550 33.088 32.500 0.063 0.000 1.111 204 K HN 0.336 nan 8.250 nan 0.000 0.475 205 V N 5.276 125.305 119.914 0.192 0.000 2.409 205 V HA 0.237 4.355 4.120 -0.003 0.000 0.291 205 V C 0.439 176.707 176.094 0.290 0.000 1.020 205 V CA -0.556 61.899 62.300 0.259 0.000 0.848 205 V CB 0.899 32.981 31.823 0.432 0.000 0.990 205 V HN 1.117 nan 8.190 nan 0.000 0.430 206 D N 3.488 123.997 120.400 0.183 0.000 3.771 206 D HA -0.303 4.336 4.640 -0.003 0.000 0.145 206 D C 1.340 177.665 176.300 0.041 0.000 0.892 206 D CA 2.376 56.458 54.000 0.137 0.000 1.080 206 D CB -0.162 40.785 40.800 0.246 0.000 0.498 206 D HN 0.815 nan 8.370 nan 0.000 0.499 207 K N -0.167 120.159 120.400 -0.122 0.000 2.437 207 K HA 0.212 4.530 4.320 -0.003 0.000 0.205 207 K C -0.424 175.889 176.600 -0.478 0.000 1.026 207 K CA -0.164 55.927 56.287 -0.327 0.000 1.153 207 K CB 0.164 32.424 32.500 -0.401 0.000 0.863 207 K HN 0.366 nan 8.250 nan 0.000 0.502 208 Y N 0.849 121.195 120.300 0.077 0.000 2.468 208 Y HA 0.450 4.998 4.550 -0.003 0.000 0.342 208 Y C -0.241 175.650 175.900 -0.014 0.000 1.021 208 Y CA -1.297 56.819 58.100 0.027 0.000 1.079 208 Y CB 1.653 40.140 38.460 0.044 0.000 1.226 208 Y HN -0.146 nan 8.280 nan 0.000 0.460 209 L N 3.088 124.364 121.223 0.088 0.000 2.307 209 L HA 0.712 5.051 4.340 -0.003 0.000 0.284 209 L C -1.007 175.824 176.870 -0.065 0.000 1.023 209 L CA -0.919 53.934 54.840 0.022 0.000 0.810 209 L CB 1.538 43.611 42.059 0.023 0.000 1.231 209 L HN 0.352 nan 8.230 nan 0.000 0.423 210 V N 3.889 123.752 119.914 -0.084 0.000 2.577 210 V HA 0.368 4.487 4.120 -0.003 0.000 0.303 210 V C -0.155 175.873 176.094 -0.110 0.000 1.042 210 V CA -0.625 61.572 62.300 -0.172 0.000 0.872 210 V CB 2.714 34.375 31.823 -0.270 0.000 0.998 210 V HN 0.396 nan 8.190 nan 0.000 0.423 211 V N 4.192 124.023 119.914 -0.139 0.000 2.546 211 V HA 0.322 4.441 4.120 -0.003 0.000 0.284 211 V C 0.367 176.276 176.094 -0.307 0.000 1.050 211 V CA 0.034 62.230 62.300 -0.175 0.000 0.981 211 V CB 1.200 32.934 31.823 -0.150 0.000 0.990 211 V HN 1.141 nan 8.190 nan 0.000 0.474 212 D N 4.024 124.190 120.400 -0.390 0.000 3.082 212 D HA -0.118 4.520 4.640 -0.003 0.000 0.234 212 D C -2.329 173.845 176.300 -0.211 0.000 1.159 212 D CA -0.071 53.655 54.000 -0.456 0.000 0.875 212 D CB -0.058 40.152 40.800 -0.984 0.000 0.946 212 D HN 0.397 nan 8.370 nan 0.000 0.411 213 P HA 0.136 nan 4.420 nan 0.000 0.271 213 P C 0.072 177.373 177.300 0.001 0.000 1.220 213 P CA -0.141 62.946 63.100 -0.021 0.000 0.768 213 P CB 0.760 32.472 31.700 0.020 0.000 0.848 214 D N 2.915 123.330 120.400 0.025 0.000 2.398 214 D HA -0.013 4.626 4.640 -0.003 0.000 0.264 214 D C 1.333 177.671 176.300 0.064 0.000 1.263 214 D CA -0.492 53.531 54.000 0.039 0.000 1.037 214 D CB -0.180 40.642 40.800 0.037 0.000 1.101 214 D HN 0.062 nan 8.370 nan 0.000 0.551 215 L N -0.064 121.203 121.223 0.073 0.000 1.989 215 L HA -0.147 4.191 4.340 -0.003 0.000 0.211 215 L C 1.636 178.541 176.870 0.059 0.000 1.071 215 L CA 2.007 56.900 54.840 0.087 0.000 0.749 215 L CB -0.968 41.143 42.059 0.086 0.000 0.890 215 L HN 0.371 nan 8.230 nan 0.000 0.431 216 D N -0.581 119.845 120.400 0.043 0.000 2.123 216 D HA -0.194 4.445 4.640 -0.003 0.000 0.196 216 D C 2.142 178.463 176.300 0.036 0.000 0.992 216 D CA 1.363 55.378 54.000 0.025 0.000 0.833 216 D CB 0.025 40.831 40.800 0.010 0.000 0.954 216 D HN 0.481 nan 8.370 nan 0.000 0.455 217 E N 0.537 120.776 120.200 0.065 0.000 2.077 217 E HA -0.150 4.198 4.350 -0.003 0.000 0.193 217 E C 2.022 178.675 176.600 0.089 0.000 0.989 217 E CA 0.741 57.204 56.400 0.105 0.000 0.800 217 E CB -0.010 29.784 29.700 0.156 0.000 0.746 217 E HN 0.369 nan 8.360 nan 0.000 0.452 218 E N 0.214 120.459 120.200 0.076 0.000 2.153 218 E HA -0.153 4.195 4.350 -0.003 0.000 0.194 218 E C 2.132 178.764 176.600 0.054 0.000 0.988 218 E CA 1.275 57.718 56.400 0.071 0.000 0.811 218 E CB 0.012 29.765 29.700 0.090 0.000 0.746 218 E HN 0.207 nan 8.360 nan 0.000 0.466 219 S N 0.612 116.336 115.700 0.041 0.000 2.489 219 S HA -0.066 4.402 4.470 -0.003 0.000 0.228 219 S C 1.938 176.549 174.600 0.018 0.000 0.995 219 S CA 0.593 58.806 58.200 0.020 0.000 0.934 219 S CB -0.411 62.792 63.200 0.006 0.000 0.771 219 S HN 0.426 nan 8.310 nan 0.000 0.522 220 I N -0.863 119.723 120.570 0.027 0.000 4.057 220 I HA 0.384 4.553 4.170 -0.003 0.000 0.334 220 I C 0.809 176.955 176.117 0.049 0.000 1.308 220 I CA -0.781 60.534 61.300 0.024 0.000 1.125 220 I CB -0.143 37.857 38.000 0.000 0.000 1.034 220 I HN 0.234 nan 8.210 nan 0.000 0.401 221 M N 0.643 120.282 119.600 0.066 0.000 2.245 221 M HA 0.244 4.723 4.480 -0.003 0.000 0.330 221 M C 0.047 176.381 176.300 0.058 0.000 1.098 221 M CA 0.364 55.712 55.300 0.080 0.000 1.172 221 M CB 0.684 33.333 32.600 0.082 0.000 1.467 221 M HN -0.099 nan 8.290 nan 0.000 0.454 222 D N 1.866 122.302 120.400 0.060 0.000 2.103 222 D HA 0.233 4.872 4.640 -0.003 0.000 0.199 222 D C 0.425 176.745 176.300 0.034 0.000 0.978 222 D CA 1.683 55.708 54.000 0.042 0.000 0.829 222 D CB 0.109 40.934 40.800 0.041 0.000 0.981 222 D HN 0.751 nan 8.370 nan 0.000 0.464 223 A N -0.724 122.119 122.820 0.039 0.000 2.566 223 A HA 0.562 4.880 4.320 -0.003 0.000 0.290 223 A C -1.397 176.207 177.584 0.033 0.000 1.071 223 A CA -0.837 51.217 52.037 0.029 0.000 0.658 223 A CB 1.405 20.416 19.000 0.019 0.000 1.285 223 A HN 0.057 nan 8.150 nan 0.000 0.427 224 K N -0.021 120.392 120.400 0.021 0.000 2.444 224 K HA 0.887 5.206 4.320 -0.003 0.000 0.252 224 K C -1.448 175.144 176.600 -0.015 0.000 0.993 224 K CA -0.664 55.635 56.287 0.020 0.000 0.847 224 K CB 2.312 34.827 32.500 0.025 0.000 1.340 224 K HN 0.915 nan 8.250 nan 0.000 0.446 225 I N 1.023 121.581 120.570 -0.021 0.000 2.534 225 I HA 0.298 4.467 4.170 -0.003 0.000 0.288 225 I C -1.579 174.420 176.117 -0.198 0.000 1.077 225 I CA -0.393 60.817 61.300 -0.150 0.000 1.051 225 I CB 2.349 40.254 38.000 -0.160 0.000 1.234 225 I HN 0.778 nan 8.210 nan 0.000 0.425 226 S N 7.011 122.521 115.700 -0.315 0.000 2.449 226 S HA 0.613 5.081 4.470 -0.003 0.000 0.310 226 S C -0.924 173.444 174.600 -0.386 0.000 1.096 226 S CA -0.329 57.756 58.200 -0.193 0.000 1.095 226 S CB 0.780 63.929 63.200 -0.085 0.000 1.007 226 S HN 0.376 nan 8.310 nan 0.000 0.474 227 F N 1.329 121.270 119.950 -0.014 0.000 2.469 227 F HA 0.488 5.013 4.527 -0.003 0.000 0.332 227 F C 0.771 176.426 175.800 -0.241 0.000 1.103 227 F CA -0.586 57.315 58.000 -0.165 0.000 0.979 227 F CB 1.700 40.611 39.000 -0.150 0.000 1.137 227 F HN 0.339 nan 8.300 nan 0.000 0.463 228 S N 2.522 118.097 115.700 -0.209 0.000 2.451 228 S HA 0.619 5.087 4.470 -0.003 0.000 0.301 228 S C -1.365 173.022 174.600 -0.355 0.000 1.116 228 S CA -0.571 57.532 58.200 -0.161 0.000 1.093 228 S CB 0.557 63.717 63.200 -0.066 0.000 1.017 228 S HN 0.418 nan 8.310 nan 0.000 0.482 229 Y N 0.841 121.176 120.300 0.058 0.000 2.462 229 Y HA 0.440 4.988 4.550 -0.003 0.000 0.346 229 Y C 1.027 176.908 175.900 -0.032 0.000 0.976 229 Y CA -0.990 57.117 58.100 0.012 0.000 1.044 229 Y CB 1.532 39.993 38.460 0.002 0.000 1.230 229 Y HN 0.631 nan 8.280 nan 0.000 0.455 230 T N -1.248 113.339 114.554 0.055 0.000 2.847 230 T HA 0.248 4.596 4.350 -0.003 0.000 0.279 230 T C -2.141 172.488 174.700 -0.118 0.000 0.984 230 T CA -2.034 59.974 62.100 -0.153 0.000 0.988 230 T CB 1.413 70.017 68.868 -0.441 0.000 1.040 230 T HN 0.314 nan 8.240 nan 0.000 0.528 231 P HA -0.065 nan 4.420 nan 0.000 0.218 231 P C 0.845 178.085 177.300 -0.100 0.000 1.148 231 P CA 0.993 64.027 63.100 -0.109 0.000 0.822 231 P CB -0.104 31.548 31.700 -0.081 0.000 0.784 232 D N -0.641 119.682 120.400 -0.130 0.000 2.352 232 D HA 0.005 4.644 4.640 -0.003 0.000 0.236 232 D C 0.390 176.662 176.300 -0.047 0.000 1.148 232 D CA -0.433 53.520 54.000 -0.078 0.000 0.844 232 D CB -0.658 40.102 40.800 -0.067 0.000 0.933 232 D HN -0.117 nan 8.370 nan 0.000 0.507 233 L N -0.789 120.417 121.223 -0.028 0.000 3.865 233 L HA -0.240 4.098 4.340 -0.003 0.000 0.408 233 L C 0.221 177.179 176.870 0.147 0.000 1.209 233 L CA 0.476 55.337 54.840 0.036 0.000 0.940 233 L CB -2.376 39.638 42.059 -0.075 0.000 1.971 233 L HN 0.304 nan 8.230 nan 0.000 0.899 234 K N 0.141 120.602 120.400 0.101 0.000 2.249 234 K HA 0.518 4.837 4.320 -0.003 0.000 0.280 234 K C 0.462 177.119 176.600 0.096 0.000 1.033 234 K CA -0.624 55.713 56.287 0.083 0.000 0.946 234 K CB 0.626 33.133 32.500 0.012 0.000 1.005 234 K HN 0.232 nan 8.250 nan 0.000 0.469 235 I N 3.965 124.558 120.570 0.039 0.000 2.474 235 I HA 0.017 4.185 4.170 -0.003 0.000 0.287 235 I C 0.615 176.692 176.117 -0.067 0.000 1.048 235 I CA -0.169 61.065 61.300 -0.109 0.000 1.383 235 I CB 1.332 39.299 38.000 -0.056 0.000 1.412 235 I HN 0.442 nan 8.210 nan 0.000 0.531 236 V N 4.177 124.029 119.914 -0.103 0.000 3.432 236 V HA 0.415 4.534 4.120 -0.003 0.000 0.290 236 V C 0.209 176.274 176.094 -0.048 0.000 1.591 236 V CA 0.341 62.613 62.300 -0.047 0.000 1.069 236 V CB 1.044 32.854 31.823 -0.022 0.000 0.892 236 V HN 0.956 nan 8.190 nan 0.000 0.436 237 G N 0.527 109.277 108.800 -0.084 0.000 2.498 237 G HA2 0.558 4.516 3.960 -0.003 0.000 0.301 237 G HA3 0.558 4.516 3.960 -0.003 0.000 0.301 237 G C -1.684 173.139 174.900 -0.129 0.000 1.577 237 G CA -0.413 44.639 45.100 -0.080 0.000 0.868 237 G HN 0.043 nan 8.290 nan 0.000 0.599 238 I N 0.493 120.976 120.570 -0.146 0.000 2.582 238 I HA 0.582 4.750 4.170 -0.003 0.000 0.292 238 I C -0.686 175.298 176.117 -0.222 0.000 1.066 238 I CA -0.881 60.257 61.300 -0.270 0.000 1.053 238 I CB 2.688 40.519 38.000 -0.281 0.000 1.241 238 I HN 0.470 nan 8.210 nan 0.000 0.421 239 Q N 5.667 125.305 119.800 -0.270 0.000 2.295 239 Q HA 0.304 4.643 4.340 -0.003 0.000 0.259 239 Q C -1.183 174.705 176.000 -0.186 0.000 0.966 239 Q CA -0.648 55.050 55.803 -0.175 0.000 0.763 239 Q CB 1.819 30.489 28.738 -0.113 0.000 1.283 239 Q HN 0.522 nan 8.270 nan 0.000 0.445 240 K N 1.868 122.180 120.400 -0.147 0.000 2.202 240 K HA 0.613 4.931 4.320 -0.003 0.000 0.264 240 K C -1.006 175.557 176.600 -0.062 0.000 1.010 240 K CA -0.073 56.151 56.287 -0.104 0.000 0.940 240 K CB 1.056 33.511 32.500 -0.074 0.000 0.983 240 K HN 0.566 nan 8.250 nan 0.000 0.475 241 S N 0.768 116.444 115.700 -0.039 0.000 2.533 241 S HA 0.708 5.177 4.470 -0.003 0.000 0.271 241 S C -1.345 173.254 174.600 -0.002 0.000 1.143 241 S CA 0.284 58.473 58.200 -0.018 0.000 0.891 241 S CB 1.421 64.614 63.200 -0.013 0.000 1.105 241 S HN 1.119 nan 8.310 nan 0.000 0.468 242 G N 1.130 109.932 108.800 0.003 0.000 2.459 242 G HA2 0.349 4.307 3.960 -0.003 0.000 0.685 242 G HA3 0.349 4.307 3.960 -0.003 0.000 0.685 242 G C 0.095 174.999 174.900 0.007 0.000 1.303 242 G CA 0.303 45.409 45.100 0.010 0.000 0.907 242 G HN 1.202 nan 8.290 nan 0.000 0.632 243 K N -0.701 119.704 120.400 0.008 0.000 2.439 243 K HA 0.577 4.896 4.320 -0.003 0.000 0.197 243 K C 1.676 178.280 176.600 0.007 0.000 1.041 243 K CA 2.240 58.531 56.287 0.006 0.000 0.970 243 K CB -0.094 32.409 32.500 0.005 0.000 0.773 243 K HN 2.105 nan 8.250 nan 0.000 0.479 244 G N -0.125 108.681 108.800 0.011 0.000 2.613 244 G HA2 0.480 4.438 3.960 -0.003 0.000 0.303 244 G HA3 0.480 4.438 3.960 -0.003 0.000 0.303 244 G C 0.111 175.017 174.900 0.010 0.000 1.312 244 G CA 0.303 45.410 45.100 0.012 0.000 1.036 244 G HN 0.660 nan 8.290 nan 0.000 0.513 245 S N -1.727 113.979 115.700 0.011 0.000 2.759 245 S HA 0.837 5.305 4.470 -0.003 0.000 0.310 245 S C -0.432 174.177 174.600 0.015 0.000 1.123 245 S CA -0.740 57.466 58.200 0.010 0.000 0.959 245 S CB 1.910 65.114 63.200 0.008 0.000 1.172 245 S HN 0.625 nan 8.310 nan 0.000 0.539 246 M N 1.958 121.567 119.600 0.016 0.000 2.365 246 M HA 0.358 4.837 4.480 -0.003 0.000 0.287 246 M C -0.651 175.661 176.300 0.021 0.000 1.154 246 M CA -0.368 54.945 55.300 0.022 0.000 0.941 246 M CB 2.428 35.046 32.600 0.029 0.000 1.704 246 M HN 1.076 nan 8.290 nan 0.000 0.479 247 S N 2.857 118.568 115.700 0.019 0.000 2.614 247 S HA 0.386 4.855 4.470 -0.003 0.000 0.265 247 S C 1.061 175.675 174.600 0.024 0.000 1.303 247 S CA -0.726 57.484 58.200 0.016 0.000 1.000 247 S CB 0.709 63.914 63.200 0.008 0.000 0.935 247 S HN 0.792 nan 8.310 nan 0.000 0.551 248 L N 0.864 122.099 121.223 0.021 0.000 1.990 248 L HA -0.240 4.098 4.340 -0.003 0.000 0.213 248 L C 3.050 179.938 176.870 0.029 0.000 1.072 248 L CA 1.909 56.765 54.840 0.026 0.000 0.755 248 L CB -0.851 41.219 42.059 0.018 0.000 0.889 248 L HN 0.771 nan 8.230 nan 0.000 0.432 249 Q N -0.455 119.356 119.800 0.018 0.000 2.124 249 Q HA -0.200 4.138 4.340 -0.003 0.000 0.202 249 Q C 1.886 177.898 176.000 0.021 0.000 0.977 249 Q CA 1.367 57.178 55.803 0.014 0.000 0.850 249 Q CB -0.154 28.586 28.738 0.003 0.000 0.901 249 Q HN 0.493 nan 8.270 nan 0.000 0.429 250 D N 0.800 121.215 120.400 0.025 0.000 2.104 250 D HA -0.158 4.481 4.640 -0.003 0.000 0.194 250 D C 1.845 178.186 176.300 0.068 0.000 0.994 250 D CA 1.105 55.127 54.000 0.037 0.000 0.830 250 D CB -0.141 40.680 40.800 0.036 0.000 0.959 250 D HN 0.262 nan 8.370 nan 0.000 0.452 251 I N 0.825 121.447 120.570 0.086 0.000 2.252 251 I HA -0.215 3.954 4.170 -0.003 0.000 0.245 251 I C 2.230 178.426 176.117 0.132 0.000 1.102 251 I CA 0.857 62.249 61.300 0.154 0.000 1.385 251 I CB -0.161 37.926 38.000 0.145 0.000 1.064 251 I HN -0.074 nan 8.210 nan 0.000 0.414 252 D N 0.966 121.406 120.400 0.068 0.000 2.106 252 D HA -0.248 4.391 4.640 -0.003 0.000 0.191 252 D C 2.164 178.458 176.300 -0.010 0.000 0.997 252 D CA 1.786 55.801 54.000 0.025 0.000 0.834 252 D CB -0.073 40.737 40.800 0.016 0.000 0.956 252 D HN 0.349 nan 8.370 nan 0.000 0.448 253 Q N -0.244 119.556 119.800 0.000 0.000 2.084 253 Q HA -0.102 4.237 4.340 -0.003 0.000 0.202 253 Q C 2.266 178.249 176.000 -0.028 0.000 0.978 253 Q CA 1.490 57.283 55.803 -0.016 0.000 0.844 253 Q CB -0.179 28.557 28.738 -0.003 0.000 0.898 253 Q HN 0.333 nan 8.270 nan 0.000 0.426 254 A N 1.395 124.225 122.820 0.017 0.000 1.917 254 A HA -0.287 4.031 4.320 -0.003 0.000 0.219 254 A C 1.930 179.417 177.584 -0.162 0.000 1.182 254 A CA 2.012 54.081 52.037 0.053 0.000 0.633 254 A CB -0.592 18.556 19.000 0.247 0.000 0.819 254 A HN 0.478 nan 8.150 nan 0.000 0.448 255 E N 0.371 120.318 120.200 -0.422 0.000 2.152 255 E HA -0.150 4.199 4.350 -0.003 0.000 0.192 255 E C 1.589 177.964 176.600 -0.375 0.000 0.983 255 E CA 1.527 57.393 56.400 -0.891 0.000 0.818 255 E CB -0.479 28.607 29.700 -1.023 0.000 0.758 255 E HN 0.498 nan 8.360 nan 0.000 0.467 256 N N 0.220 118.795 118.700 -0.209 0.000 2.043 256 N HA -0.133 4.606 4.740 -0.003 0.000 0.193 256 N C 1.696 177.128 175.510 -0.130 0.000 1.037 256 N CA 2.267 55.235 53.050 -0.137 0.000 0.851 256 N CB -0.815 37.620 38.487 -0.086 0.000 1.027 256 N HN 0.331 nan 8.380 nan 0.000 0.422 257 T N 1.250 115.742 114.554 -0.103 0.000 2.708 257 T HA -0.056 4.293 4.350 -0.003 0.000 0.266 257 T C 2.007 176.671 174.700 -0.060 0.000 1.037 257 T CA 1.456 63.517 62.100 -0.064 0.000 1.146 257 T CB -0.464 68.385 68.868 -0.031 0.000 0.865 257 T HN 0.348 nan 8.240 nan 0.000 0.435 258 A N 1.786 124.567 122.820 -0.065 0.000 1.892 258 A HA -0.193 4.125 4.320 -0.003 0.000 0.218 258 A C 2.304 179.820 177.584 -0.114 0.000 1.188 258 A CA 2.179 54.233 52.037 0.028 0.000 0.631 258 A CB -0.679 18.380 19.000 0.098 0.000 0.822 258 A HN 0.447 nan 8.150 nan 0.000 0.447 259 R N 0.087 120.402 120.500 -0.308 0.000 2.081 259 R HA -0.132 4.206 4.340 -0.003 0.000 0.235 259 R C 2.475 178.541 176.300 -0.391 0.000 1.131 259 R CA 2.037 57.743 56.100 -0.656 0.000 0.960 259 R CB -0.320 29.682 30.300 -0.497 0.000 0.856 259 R HN 0.653 nan 8.270 nan 0.000 0.436 260 S N -1.169 114.401 115.700 -0.217 0.000 2.428 260 S HA -0.072 4.396 4.470 -0.003 0.000 0.230 260 S C 1.744 176.281 174.600 -0.106 0.000 1.014 260 S CA 1.427 59.541 58.200 -0.144 0.000 0.957 260 S CB -0.166 62.977 63.200 -0.097 0.000 0.784 260 S HN 0.340 nan 8.310 nan 0.000 0.499 261 T N 2.459 116.968 114.554 -0.074 0.000 2.857 261 T HA 0.176 4.525 4.350 -0.003 0.000 0.266 261 T C 2.228 176.900 174.700 -0.047 0.000 1.048 261 T CA 1.160 63.262 62.100 0.003 0.000 1.139 261 T CB -0.788 68.156 68.868 0.128 0.000 0.874 261 T HN 0.625 nan 8.240 nan 0.000 0.455 262 A N 1.308 124.054 122.820 -0.125 0.000 1.948 262 A HA -0.114 4.204 4.320 -0.003 0.000 0.220 262 A C 2.544 180.044 177.584 -0.140 0.000 1.177 262 A CA 1.667 53.614 52.037 -0.152 0.000 0.636 262 A CB -1.121 17.660 19.000 -0.364 0.000 0.815 262 A HN 0.381 nan 8.150 nan 0.000 0.449 263 V N -0.021 119.802 119.914 -0.152 0.000 2.287 263 V HA -0.318 3.800 4.120 -0.003 0.000 0.248 263 V C 2.417 178.457 176.094 -0.089 0.000 1.053 263 V CA 2.487 64.718 62.300 -0.114 0.000 1.027 263 V CB -0.846 30.912 31.823 -0.107 0.000 0.646 263 V HN 0.571 nan 8.190 nan 0.000 0.447 264 K N -0.158 120.194 120.400 -0.080 0.000 2.026 264 K HA -0.165 4.153 4.320 -0.003 0.000 0.208 264 K C 2.114 178.658 176.600 -0.094 0.000 1.048 264 K CA 1.463 57.709 56.287 -0.069 0.000 0.929 264 K CB -0.454 32.020 32.500 -0.043 0.000 0.713 264 K HN 0.248 nan 8.250 nan 0.000 0.439 265 L N 1.310 122.451 121.223 -0.138 0.000 2.093 265 L HA -0.111 4.227 4.340 -0.003 0.000 0.208 265 L C 1.860 178.655 176.870 -0.126 0.000 1.085 265 L CA 1.432 56.149 54.840 -0.204 0.000 0.755 265 L CB -0.276 41.572 42.059 -0.353 0.000 0.904 265 L HN 0.143 nan 8.230 nan 0.000 0.435 266 L N -0.796 120.370 121.223 -0.095 0.000 2.017 266 L HA -0.243 4.096 4.340 -0.003 0.000 0.208 266 L C 2.493 179.325 176.870 -0.064 0.000 1.073 266 L CA 1.567 56.367 54.840 -0.067 0.000 0.745 266 L CB -0.561 41.465 42.059 -0.055 0.000 0.894 266 L HN 0.315 nan 8.230 nan 0.000 0.432 267 E N -0.289 119.871 120.200 -0.067 0.000 2.070 267 E HA -0.305 4.044 4.350 -0.003 0.000 0.197 267 E C 2.139 178.700 176.600 -0.066 0.000 1.004 267 E CA 1.623 57.985 56.400 -0.064 0.000 0.805 267 E CB -0.106 29.557 29.700 -0.061 0.000 0.744 267 E HN 0.460 nan 8.360 nan 0.000 0.451 268 E N 0.304 120.468 120.200 -0.059 0.000 2.072 268 E HA -0.187 4.161 4.350 -0.003 0.000 0.191 268 E C 2.162 178.785 176.600 0.039 0.000 0.985 268 E CA 0.474 56.852 56.400 -0.037 0.000 0.801 268 E CB 0.001 29.691 29.700 -0.016 0.000 0.750 268 E HN 0.068 nan 8.360 nan 0.000 0.452 269 L N 1.765 123.003 121.223 0.025 0.000 2.012 269 L HA -0.228 4.110 4.340 -0.003 0.000 0.210 269 L C 1.924 178.790 176.870 -0.006 0.000 1.073 269 L CA 1.931 56.794 54.840 0.039 0.000 0.748 269 L CB -0.280 41.759 42.059 -0.032 0.000 0.891 269 L HN -0.050 nan 8.230 nan 0.000 0.431 270 K N -0.625 119.736 120.400 -0.065 0.000 2.057 270 K HA -0.205 4.114 4.320 -0.003 0.000 0.207 270 K C 2.179 178.724 176.600 -0.092 0.000 1.049 270 K CA 1.649 57.873 56.287 -0.105 0.000 0.931 270 K CB -0.186 32.257 32.500 -0.096 0.000 0.714 270 K HN 0.296 nan 8.250 nan 0.000 0.440 271 K N 0.077 120.414 120.400 -0.104 0.000 2.044 271 K HA -0.204 4.115 4.320 -0.003 0.000 0.210 271 K C 1.989 178.491 176.600 -0.164 0.000 1.049 271 K CA 1.798 57.992 56.287 -0.156 0.000 0.927 271 K CB -0.192 32.172 32.500 -0.227 0.000 0.713 271 K HN 0.304 nan 8.250 nan 0.000 0.443 272 H N -0.101 118.933 119.070 -0.061 0.000 2.423 272 H HA -0.028 4.527 4.556 -0.003 0.000 0.297 272 H C 1.627 176.923 175.328 -0.053 0.000 1.075 272 H CA 1.149 57.168 56.048 -0.048 0.000 1.342 272 H CB 0.116 29.851 29.762 -0.046 0.000 1.395 272 H HN 0.067 nan 8.280 nan 0.000 0.530 273 L N -0.757 120.480 121.223 0.023 0.000 2.554 273 L HA 0.150 4.489 4.340 -0.003 0.000 0.226 273 L C 1.138 177.978 176.870 -0.049 0.000 1.137 273 L CA 0.383 55.196 54.840 -0.046 0.000 0.863 273 L CB 0.056 41.994 42.059 -0.200 0.000 0.985 273 L HN 0.475 nan 8.230 nan 0.000 0.451 274 G N 1.349 110.122 108.800 -0.046 0.000 2.272 274 G HA2 -0.281 3.678 3.960 -0.003 0.000 0.280 274 G HA3 -0.281 3.678 3.960 -0.003 0.000 0.280 274 G C 0.410 175.277 174.900 -0.055 0.000 1.067 274 G CA 0.242 45.318 45.100 -0.041 0.000 0.902 274 G HN 0.293 nan 8.290 nan 0.000 0.500 275 I N 0.000 120.519 120.570 -0.085 0.000 2.984 275 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 275 I CA 0.000 61.238 61.300 -0.103 0.000 1.566 275 I CB 0.000 37.966 38.000 -0.057 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494