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 2c37_1_C 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 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 S N 2.899 118.598 115.700 -0.001 0.000 2.498 2 S HA 0.964 5.433 4.470 -0.001 0.000 0.317 2 S C -1.048 173.551 174.600 -0.002 0.000 1.090 2 S CA -0.008 58.191 58.200 -0.001 0.000 1.089 2 S CB 0.786 63.986 63.200 -0.001 0.000 0.997 2 S HN 0.855 nan 8.310 nan 0.000 0.470 3 S N 3.074 118.773 115.700 -0.003 0.000 2.568 3 S HA 0.571 5.041 4.470 -0.001 0.000 0.293 3 S C -0.454 174.143 174.600 -0.005 0.000 1.089 3 S CA -0.930 57.267 58.200 -0.004 0.000 0.945 3 S CB 1.014 64.212 63.200 -0.004 0.000 1.077 3 S HN 0.654 nan 8.310 nan 0.000 0.485 4 T N 4.082 118.633 114.554 -0.005 0.000 2.831 4 T HA 0.198 4.548 4.350 -0.001 0.000 0.291 4 T C -2.172 172.522 174.700 -0.010 0.000 0.981 4 T CA -0.396 61.699 62.100 -0.007 0.000 1.174 4 T CB -0.768 68.096 68.868 -0.006 0.000 0.929 4 T HN 0.516 nan 8.240 nan 0.000 0.532 5 P HA 0.101 nan 4.420 nan 0.000 0.263 5 P C 0.695 177.984 177.300 -0.018 0.000 1.195 5 P CA -0.172 62.917 63.100 -0.018 0.000 0.762 5 P CB 0.746 32.431 31.700 -0.024 0.000 0.799 6 S N 2.360 118.050 115.700 -0.017 0.000 2.501 6 S HA -0.123 4.347 4.470 -0.001 0.000 0.220 6 S C 1.270 175.858 174.600 -0.019 0.000 0.997 6 S CA 0.496 58.687 58.200 -0.016 0.000 0.919 6 S CB -0.838 62.355 63.200 -0.012 0.000 0.778 6 S HN 0.507 nan 8.310 nan 0.000 0.523 7 N N 1.805 120.490 118.700 -0.025 0.000 2.409 7 N HA -0.084 4.655 4.740 -0.001 0.000 0.179 7 N C 0.263 175.751 175.510 -0.037 0.000 1.032 7 N CA 0.332 53.363 53.050 -0.031 0.000 0.898 7 N CB -0.924 37.541 38.487 -0.037 0.000 0.971 7 N HN 0.500 nan 8.380 nan 0.000 0.441 8 Q N 0.350 120.128 119.800 -0.037 0.000 2.431 8 Q HA -0.085 4.255 4.340 -0.001 0.000 0.349 8 Q C -0.583 175.396 176.000 -0.035 0.000 1.119 8 Q CA 0.481 56.260 55.803 -0.040 0.000 1.065 8 Q CB -0.118 28.601 28.738 -0.031 0.000 1.149 8 Q HN 0.183 nan 8.270 nan 0.000 0.403 9 N N 1.661 120.337 118.700 -0.039 0.000 2.918 9 N HA 0.231 4.970 4.740 -0.001 0.000 0.247 9 N C -0.616 174.880 175.510 -0.024 0.000 1.117 9 N CA 0.173 53.205 53.050 -0.030 0.000 1.005 9 N CB 0.039 38.507 38.487 -0.032 0.000 1.297 9 N HN 0.764 nan 8.380 nan 0.000 0.513 10 I N 2.852 123.410 120.570 -0.020 0.000 2.919 10 I HA -0.052 4.117 4.170 -0.001 0.000 0.299 10 I C 0.673 176.781 176.117 -0.015 0.000 1.221 10 I CA 0.443 61.733 61.300 -0.015 0.000 1.424 10 I CB -0.741 37.251 38.000 -0.013 0.000 1.358 10 I HN 0.560 nan 8.210 nan 0.000 0.551 11 I N 8.218 128.779 120.570 -0.015 0.000 2.330 11 I HA 0.602 4.772 4.170 -0.001 0.000 0.289 11 I C -1.935 174.171 176.117 -0.017 0.000 1.001 11 I CA -2.111 59.179 61.300 -0.016 0.000 1.193 11 I CB 1.462 39.452 38.000 -0.017 0.000 1.345 11 I HN 0.645 nan 8.210 nan 0.000 0.461 12 P HA 0.088 nan 4.420 nan 0.000 0.266 12 P C 0.846 178.134 177.300 -0.021 0.000 1.193 12 P CA 0.005 63.095 63.100 -0.017 0.000 0.770 12 P CB 0.581 32.271 31.700 -0.017 0.000 0.836 13 I N 1.243 121.803 120.570 -0.018 0.000 2.194 13 I HA -0.290 3.880 4.170 -0.001 0.000 0.246 13 I C 1.759 177.861 176.117 -0.025 0.000 1.093 13 I CA 1.468 62.757 61.300 -0.019 0.000 1.355 13 I CB -0.735 37.257 38.000 -0.013 0.000 1.046 13 I HN 0.295 nan 8.210 nan 0.000 0.413 14 I N 0.949 121.506 120.570 -0.023 0.000 2.208 14 I HA -0.287 3.883 4.170 -0.001 0.000 0.245 14 I C 2.543 178.638 176.117 -0.036 0.000 1.097 14 I CA 1.708 62.992 61.300 -0.026 0.000 1.363 14 I CB -0.709 37.279 38.000 -0.021 0.000 1.051 14 I HN 0.146 nan 8.210 nan 0.000 0.413 15 K N 1.078 121.456 120.400 -0.037 0.000 2.097 15 K HA -0.188 4.132 4.320 -0.001 0.000 0.205 15 K C 2.262 178.820 176.600 -0.070 0.000 1.050 15 K CA 1.182 57.440 56.287 -0.048 0.000 0.938 15 K CB -0.024 32.453 32.500 -0.039 0.000 0.718 15 K HN 0.182 nan 8.250 nan 0.000 0.442 16 K N 0.944 121.306 120.400 -0.064 0.000 2.026 16 K HA -0.186 4.134 4.320 -0.001 0.000 0.208 16 K C 1.661 178.196 176.600 -0.109 0.000 1.048 16 K CA 1.834 58.071 56.287 -0.084 0.000 0.929 16 K CB 0.028 32.496 32.500 -0.052 0.000 0.713 16 K HN 0.224 nan 8.250 nan 0.000 0.439 17 E N 0.072 120.227 120.200 -0.075 0.000 2.110 17 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 17 E C 2.103 178.645 176.600 -0.097 0.000 0.988 17 E CA 1.099 57.457 56.400 -0.069 0.000 0.804 17 E CB -0.005 29.672 29.700 -0.039 0.000 0.745 17 E HN 0.194 nan 8.360 nan 0.000 0.458 18 S N 0.619 116.262 115.700 -0.095 0.000 2.359 18 S HA -0.185 4.284 4.470 -0.001 0.000 0.223 18 S C 1.972 176.471 174.600 -0.168 0.000 1.039 18 S CA 1.103 59.242 58.200 -0.102 0.000 1.042 18 S CB -0.175 62.977 63.200 -0.081 0.000 0.915 18 S HN 0.200 nan 8.310 nan 0.000 0.439 19 I N 0.672 121.096 120.570 -0.243 0.000 2.252 19 I HA -0.118 4.051 4.170 -0.001 0.000 0.245 19 I C 2.150 177.832 176.117 -0.725 0.000 1.102 19 I CA 0.713 61.749 61.300 -0.440 0.000 1.385 19 I CB -0.443 37.290 38.000 -0.446 0.000 1.064 19 I HN 0.137 nan 8.210 nan 0.000 0.414 20 V N 0.329 119.924 119.914 -0.531 0.000 2.287 20 V HA -0.301 3.819 4.120 -0.001 0.000 0.248 20 V C 2.545 178.499 176.094 -0.234 0.000 1.053 20 V CA 2.247 64.308 62.300 -0.398 0.000 1.027 20 V CB -0.756 31.008 31.823 -0.098 0.000 0.646 20 V HN 0.388 nan 8.190 nan 0.000 0.447 21 S N -0.027 115.584 115.700 -0.149 0.000 2.402 21 S HA -0.176 4.293 4.470 -0.001 0.000 0.233 21 S C 1.844 176.398 174.600 -0.075 0.000 1.030 21 S CA 1.619 59.773 58.200 -0.075 0.000 1.003 21 S CB -0.377 62.789 63.200 -0.057 0.000 0.813 21 S HN 0.487 nan 8.310 nan 0.000 0.477 22 L N -0.322 120.833 121.223 -0.113 0.000 2.095 22 L HA 0.004 4.343 4.340 -0.001 0.000 0.204 22 L C 2.111 179.019 176.870 0.063 0.000 1.080 22 L CA 0.787 55.612 54.840 -0.026 0.000 0.759 22 L CB -0.466 41.584 42.059 -0.015 0.000 0.914 22 L HN 0.236 nan 8.230 nan 0.000 0.439 23 F N 0.665 120.434 119.950 -0.303 0.000 2.161 23 F HA -0.239 4.287 4.527 -0.001 0.000 0.300 23 F C 2.616 178.008 175.800 -0.681 0.000 1.089 23 F CA 1.205 58.866 58.000 -0.565 0.000 1.282 23 F CB -0.878 37.588 39.000 -0.889 0.000 1.010 23 F HN 0.234 nan 8.300 nan 0.000 0.485 24 E N 0.319 120.339 120.200 -0.298 0.000 2.209 24 E HA -0.197 4.153 4.350 -0.001 0.000 0.196 24 E C 1.419 178.024 176.600 0.009 0.000 0.993 24 E CA 0.939 57.313 56.400 -0.044 0.000 0.819 24 E CB 0.119 29.866 29.700 0.078 0.000 0.745 24 E HN 0.214 nan 8.360 nan 0.000 0.477 25 K N -0.850 119.541 120.400 -0.015 0.000 2.374 25 K HA 0.107 4.426 4.320 -0.001 0.000 0.196 25 K C 0.775 177.370 176.600 -0.008 0.000 1.023 25 K CA 0.672 56.961 56.287 0.003 0.000 1.103 25 K CB 0.976 33.479 32.500 0.005 0.000 0.848 25 K HN 0.208 nan 8.250 nan 0.000 0.528 26 G N 2.377 111.155 108.800 -0.037 0.000 2.256 26 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.272 26 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.272 26 G C -0.169 174.702 174.900 -0.048 0.000 1.076 26 G CA 0.421 45.486 45.100 -0.059 0.000 0.882 26 G HN 0.391 nan 8.290 nan 0.000 0.497 27 I N -1.613 118.950 120.570 -0.012 0.000 3.004 27 I HA 0.745 4.914 4.170 -0.001 0.000 0.305 27 I C -0.242 175.938 176.117 0.105 0.000 1.312 27 I CA -1.512 59.797 61.300 0.015 0.000 0.992 27 I CB 1.411 39.420 38.000 0.016 0.000 1.282 27 I HN 0.195 nan 8.210 nan 0.000 0.449 28 R N 3.424 123.980 120.500 0.094 0.000 2.923 28 R HA 0.451 4.790 4.340 -0.001 0.000 0.252 28 R C 0.239 176.596 176.300 0.095 0.000 1.130 28 R CA -0.766 55.443 56.100 0.182 0.000 1.043 28 R CB 0.952 31.347 30.300 0.158 0.000 1.205 28 R HN 0.595 nan 8.270 nan 0.000 0.495 29 Q N 0.960 120.811 119.800 0.085 0.000 2.077 29 Q HA -0.228 4.112 4.340 -0.001 0.000 0.206 29 Q C 1.119 177.137 176.000 0.031 0.000 0.989 29 Q CA 2.268 58.093 55.803 0.037 0.000 0.853 29 Q CB -0.161 28.591 28.738 0.024 0.000 0.907 29 Q HN 0.628 nan 8.270 nan 0.000 0.418 30 D N -1.372 119.050 120.400 0.036 0.000 2.371 30 D HA -0.007 4.633 4.640 -0.001 0.000 0.221 30 D C 1.101 177.414 176.300 0.022 0.000 0.986 30 D CA 0.993 55.009 54.000 0.027 0.000 0.899 30 D CB -0.060 40.756 40.800 0.027 0.000 0.902 30 D HN 0.397 nan 8.370 nan 0.000 0.530 31 G N 0.608 109.423 108.800 0.025 0.000 2.176 31 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.232 31 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.232 31 G C 0.317 175.223 174.900 0.010 0.000 0.986 31 G CA 0.032 45.142 45.100 0.017 0.000 0.643 31 G HN 0.732 nan 8.290 nan 0.000 0.522 32 R N 0.371 120.875 120.500 0.008 0.000 2.543 32 R HA 0.721 5.060 4.340 -0.001 0.000 0.268 32 R C 0.263 176.546 176.300 -0.028 0.000 1.067 32 R CA -0.615 55.481 56.100 -0.006 0.000 1.142 32 R CB 1.075 31.371 30.300 -0.007 0.000 1.110 32 R HN 0.167 nan 8.270 nan 0.000 0.549 33 K N 0.594 120.971 120.400 -0.039 0.000 2.120 33 K HA 0.111 4.431 4.320 -0.001 0.000 0.245 33 K C 1.310 177.840 176.600 -0.115 0.000 1.024 33 K CA -0.442 55.806 56.287 -0.065 0.000 0.906 33 K CB 0.542 33.014 32.500 -0.046 0.000 1.051 33 K HN 0.490 nan 8.250 nan 0.000 0.491 34 L N 0.775 121.902 121.223 -0.160 0.000 2.265 34 L HA -0.157 4.183 4.340 -0.001 0.000 0.215 34 L C 2.020 178.791 176.870 -0.164 0.000 1.117 34 L CA 1.453 56.150 54.840 -0.237 0.000 0.782 34 L CB -0.754 41.154 42.059 -0.252 0.000 0.914 34 L HN 0.832 nan 8.230 nan 0.000 0.441 35 T N -5.842 108.650 114.554 -0.104 0.000 3.054 35 T HA 0.125 4.475 4.350 -0.001 0.000 0.255 35 T C 0.467 175.139 174.700 -0.047 0.000 1.035 35 T CA -0.534 61.524 62.100 -0.070 0.000 0.941 35 T CB -0.006 68.838 68.868 -0.040 0.000 1.026 35 T HN -0.036 nan 8.240 nan 0.000 0.533 36 D N 1.213 121.580 120.400 -0.055 0.000 2.304 36 D HA 0.322 4.961 4.640 -0.001 0.000 0.247 36 D C -0.634 175.642 176.300 -0.039 0.000 1.089 36 D CA -0.276 53.720 54.000 -0.007 0.000 0.910 36 D CB 0.671 41.469 40.800 -0.004 0.000 1.199 36 D HN 0.265 nan 8.370 nan 0.000 0.426 37 Y N 0.705 121.001 120.300 -0.006 0.000 2.316 37 Y HA 0.219 4.768 4.550 -0.001 0.000 0.324 37 Y C 1.450 177.352 175.900 0.002 0.000 1.267 37 Y CA -0.224 57.877 58.100 0.001 0.000 1.311 37 Y CB 0.903 39.366 38.460 0.004 0.000 1.267 37 Y HN 0.081 nan 8.280 nan 0.000 0.516 38 R N 2.070 122.682 120.500 0.187 0.000 2.649 38 R HA 0.218 4.558 4.340 -0.001 0.000 0.270 38 R C -2.393 173.987 176.300 0.133 0.000 1.105 38 R CA -1.550 54.622 56.100 0.119 0.000 1.193 38 R CB -0.235 30.115 30.300 0.083 0.000 1.120 38 R HN 0.385 nan 8.270 nan 0.000 0.561 39 P HA -0.033 nan 4.420 nan 0.000 0.266 39 P C -1.236 176.097 177.300 0.055 0.000 1.195 39 P CA 0.034 63.173 63.100 0.065 0.000 0.768 39 P CB 0.463 32.191 31.700 0.046 0.000 0.838 40 L N 2.649 123.901 121.223 0.048 0.000 2.349 40 L HA 0.513 4.852 4.340 -0.001 0.000 0.278 40 L C -0.600 176.261 176.870 -0.015 0.000 0.996 40 L CA 0.023 54.861 54.840 -0.004 0.000 0.825 40 L CB 1.587 43.625 42.059 -0.036 0.000 1.243 40 L HN 0.154 nan 8.230 nan 0.000 0.412 41 S N 5.750 121.398 115.700 -0.086 0.000 2.472 41 S HA 0.746 5.215 4.470 -0.001 0.000 0.303 41 S C -0.576 173.856 174.600 -0.279 0.000 1.099 41 S CA -0.412 57.730 58.200 -0.096 0.000 1.077 41 S CB 0.962 64.142 63.200 -0.034 0.000 1.031 41 S HN 0.515 nan 8.310 nan 0.000 0.487 42 I N 2.678 123.019 120.570 -0.382 0.000 2.478 42 I HA 0.299 4.469 4.170 -0.001 0.000 0.287 42 I C -0.574 175.524 176.117 -0.031 0.000 1.042 42 I CA -0.461 60.673 61.300 -0.277 0.000 1.067 42 I CB 2.231 39.965 38.000 -0.444 0.000 1.233 42 I HN 0.410 nan 8.210 nan 0.000 0.431 43 T N 6.998 121.538 114.554 -0.023 0.000 2.788 43 T HA 0.522 4.872 4.350 -0.001 0.000 0.296 43 T C 0.019 174.762 174.700 0.073 0.000 1.009 43 T CA -0.439 61.690 62.100 0.048 0.000 0.949 43 T CB 0.728 69.632 68.868 0.060 0.000 0.946 43 T HN 0.267 nan 8.240 nan 0.000 0.453 44 L N 2.540 123.813 121.223 0.084 0.000 2.418 44 L HA 0.336 4.676 4.340 -0.001 0.000 0.265 44 L C 0.939 177.869 176.870 0.101 0.000 1.143 44 L CA -0.341 54.549 54.840 0.083 0.000 0.809 44 L CB 0.264 42.363 42.059 0.067 0.000 1.124 44 L HN 0.706 nan 8.230 nan 0.000 0.456 45 D N 0.027 120.483 120.400 0.093 0.000 2.723 45 D HA -0.303 4.336 4.640 -0.001 0.000 0.236 45 D C 0.550 176.905 176.300 0.091 0.000 1.138 45 D CA 0.762 54.807 54.000 0.075 0.000 0.676 45 D CB -0.820 40.006 40.800 0.045 0.000 1.069 45 D HN 0.569 nan 8.370 nan 0.000 0.430 46 Y N 0.149 120.454 120.300 0.008 0.000 2.220 46 Y HA 0.220 4.769 4.550 -0.001 0.000 0.291 46 Y C 1.328 177.227 175.900 -0.002 0.000 1.129 46 Y CA 1.483 59.586 58.100 0.004 0.000 1.161 46 Y CB 0.140 38.602 38.460 0.002 0.000 0.997 46 Y HN 0.237 nan 8.280 nan 0.000 0.522 47 A N 1.447 124.308 122.820 0.070 0.000 2.366 47 A HA 0.269 4.589 4.320 -0.001 0.000 0.322 47 A C 0.974 178.542 177.584 -0.027 0.000 1.397 47 A CA -0.656 51.374 52.037 -0.012 0.000 0.984 47 A CB 0.168 19.200 19.000 0.054 0.000 1.149 47 A HN 0.267 nan 8.150 nan 0.000 0.540 48 K N 1.921 122.278 120.400 -0.071 0.000 2.097 48 K HA -0.103 4.217 4.320 -0.001 0.000 0.206 48 K C 1.095 177.689 176.600 -0.009 0.000 1.049 48 K CA 1.466 57.729 56.287 -0.040 0.000 0.933 48 K CB -0.041 32.423 32.500 -0.059 0.000 0.717 48 K HN 0.665 nan 8.250 nan 0.000 0.442 49 K N 0.629 121.019 120.400 -0.018 0.000 2.487 49 K HA 0.103 4.422 4.320 -0.001 0.000 0.192 49 K C 0.332 176.941 176.600 0.016 0.000 1.027 49 K CA -0.148 56.136 56.287 -0.005 0.000 1.054 49 K CB 0.285 32.772 32.500 -0.023 0.000 0.824 49 K HN 0.084 nan 8.250 nan 0.000 0.510 50 A N 0.753 123.588 122.820 0.025 0.000 2.322 50 A HA 0.107 4.427 4.320 -0.001 0.000 0.269 50 A C 0.180 177.807 177.584 0.072 0.000 1.094 50 A CA -0.529 51.536 52.037 0.047 0.000 0.807 50 A CB 0.474 19.501 19.000 0.045 0.000 1.047 50 A HN 0.079 nan 8.150 nan 0.000 0.487 51 D N 0.582 121.034 120.400 0.087 0.000 2.144 51 D HA 0.166 4.806 4.640 -0.001 0.000 0.200 51 D C 0.897 177.205 176.300 0.015 0.000 0.978 51 D CA 2.110 56.162 54.000 0.088 0.000 0.833 51 D CB 0.081 40.927 40.800 0.077 0.000 0.961 51 D HN 0.750 nan 8.370 nan 0.000 0.470 52 G N -1.221 107.591 108.800 0.021 0.000 2.742 52 G HA2 0.532 4.492 3.960 -0.001 0.000 0.296 52 G HA3 0.532 4.492 3.960 -0.001 0.000 0.296 52 G C -1.261 173.665 174.900 0.045 0.000 1.436 52 G CA -0.299 44.812 45.100 0.018 0.000 0.928 52 G HN 0.123 nan 8.290 nan 0.000 0.520 53 S N -0.989 114.746 115.700 0.058 0.000 2.588 53 S HA 0.931 5.401 4.470 -0.001 0.000 0.269 53 S C -0.827 173.823 174.600 0.083 0.000 1.157 53 S CA -0.216 58.030 58.200 0.077 0.000 0.824 53 S CB 1.755 65.011 63.200 0.093 0.000 1.126 53 S HN 2.439 nan 8.310 nan 0.000 0.464 54 A N 0.852 123.718 122.820 0.077 0.000 2.488 54 A HA 0.714 5.034 4.320 -0.001 0.000 0.295 54 A C -1.653 175.934 177.584 0.004 0.000 1.045 54 A CA -0.566 51.500 52.037 0.048 0.000 0.703 54 A CB 1.407 20.423 19.000 0.027 0.000 1.271 54 A HN 1.215 nan 8.150 nan 0.000 0.400 55 L N 3.134 124.324 121.223 -0.054 0.000 2.257 55 L HA 0.646 4.985 4.340 -0.001 0.000 0.290 55 L C -0.827 175.956 176.870 -0.146 0.000 1.044 55 L CA -0.139 54.592 54.840 -0.181 0.000 0.810 55 L CB 1.349 43.128 42.059 -0.467 0.000 1.193 55 L HN 0.444 nan 8.230 nan 0.000 0.425 56 V N 5.736 125.576 119.914 -0.124 0.000 2.370 56 V HA 0.425 4.545 4.120 -0.001 0.000 0.283 56 V C -0.178 175.853 176.094 -0.106 0.000 1.023 56 V CA -0.770 61.458 62.300 -0.120 0.000 0.857 56 V CB 1.421 33.187 31.823 -0.096 0.000 0.985 56 V HN 0.639 nan 8.190 nan 0.000 0.443 57 K N 5.110 125.449 120.400 -0.102 0.000 2.316 57 K HA 0.580 4.899 4.320 -0.001 0.000 0.267 57 K C -1.093 175.480 176.600 -0.046 0.000 1.025 57 K CA -0.644 55.603 56.287 -0.067 0.000 0.896 57 K CB 1.807 34.274 32.500 -0.055 0.000 1.124 57 K HN 0.420 nan 8.250 nan 0.000 0.451 58 L N 3.399 124.608 121.223 -0.023 0.000 2.324 58 L HA 0.394 4.733 4.340 -0.001 0.000 0.274 58 L C 0.507 177.393 176.870 0.028 0.000 1.012 58 L CA 0.663 55.513 54.840 0.017 0.000 0.859 58 L CB 0.626 42.709 42.059 0.041 0.000 1.224 58 L HN 0.899 nan 8.230 nan 0.000 0.429 59 G N 3.361 112.181 108.800 0.034 0.000 2.591 59 G HA2 -0.426 3.534 3.960 -0.001 0.000 0.298 59 G HA3 -0.426 3.534 3.960 -0.001 0.000 0.298 59 G C 0.688 175.598 174.900 0.017 0.000 1.195 59 G CA 0.668 45.786 45.100 0.029 0.000 0.989 59 G HN 1.128 nan 8.290 nan 0.000 0.551 60 T N -1.727 112.839 114.554 0.019 0.000 3.107 60 T HA 0.434 4.783 4.350 -0.001 0.000 0.249 60 T C 0.939 175.645 174.700 0.009 0.000 1.096 60 T CA 1.386 63.496 62.100 0.018 0.000 1.012 60 T CB -0.002 68.884 68.868 0.030 0.000 0.977 60 T HN 0.736 nan 8.240 nan 0.000 0.527 61 T N 3.235 117.785 114.554 -0.007 0.000 2.832 61 T HA 0.526 4.876 4.350 -0.001 0.000 0.296 61 T C -0.341 174.332 174.700 -0.045 0.000 0.968 61 T CA -0.207 61.869 62.100 -0.040 0.000 1.107 61 T CB 0.766 69.588 68.868 -0.078 0.000 0.916 61 T HN 0.289 nan 8.240 nan 0.000 0.517 62 M N 3.506 123.077 119.600 -0.048 0.000 2.321 62 M HA 0.524 5.003 4.480 -0.001 0.000 0.315 62 M C -1.335 174.936 176.300 -0.048 0.000 1.052 62 M CA -0.846 54.421 55.300 -0.054 0.000 0.936 62 M CB 2.144 34.715 32.600 -0.049 0.000 1.639 62 M HN 0.291 nan 8.290 nan 0.000 0.433 63 V N 4.362 124.244 119.914 -0.053 0.000 2.577 63 V HA 0.477 4.596 4.120 -0.001 0.000 0.303 63 V C -1.176 174.905 176.094 -0.022 0.000 1.042 63 V CA -0.805 61.481 62.300 -0.023 0.000 0.872 63 V CB 2.265 34.071 31.823 -0.028 0.000 0.998 63 V HN 0.708 nan 8.190 nan 0.000 0.423 64 L N 4.839 126.079 121.223 0.029 0.000 2.298 64 L HA 0.922 5.261 4.340 -0.001 0.000 0.284 64 L C 0.165 177.098 176.870 0.106 0.000 1.013 64 L CA -0.025 54.837 54.840 0.037 0.000 0.824 64 L CB 1.059 43.135 42.059 0.029 0.000 1.221 64 L HN 0.789 nan 8.230 nan 0.000 0.418 65 A N 3.477 126.347 122.820 0.083 0.000 2.312 65 A HA 0.924 5.244 4.320 -0.001 0.000 0.326 65 A C -0.042 177.602 177.584 0.099 0.000 1.172 65 A CA 0.061 52.161 52.037 0.105 0.000 0.821 65 A CB 1.128 20.175 19.000 0.078 0.000 1.166 65 A HN 0.937 nan 8.150 nan 0.000 0.493 66 G N 0.337 109.204 108.800 0.112 0.000 2.719 66 G HA2 0.603 4.563 3.960 -0.001 0.000 0.298 66 G HA3 0.603 4.563 3.960 -0.001 0.000 0.298 66 G C -0.521 174.443 174.900 0.106 0.000 1.411 66 G CA 0.097 45.252 45.100 0.093 0.000 0.991 66 G HN 1.154 nan 8.290 nan 0.000 0.509 67 T N -1.271 113.336 114.554 0.089 0.000 2.925 67 T HA 0.807 5.157 4.350 -0.001 0.000 0.285 67 T C -0.544 174.226 174.700 0.116 0.000 1.021 67 T CA -0.862 61.300 62.100 0.103 0.000 1.042 67 T CB 2.456 71.356 68.868 0.053 0.000 1.037 67 T HN 0.433 nan 8.240 nan 0.000 0.481 68 K N 1.057 121.563 120.400 0.178 0.000 2.535 68 K HA 0.654 4.973 4.320 -0.001 0.000 0.250 68 K C -1.876 174.896 176.600 0.287 0.000 0.948 68 K CA -0.613 55.791 56.287 0.195 0.000 0.796 68 K CB 1.502 34.096 32.500 0.156 0.000 1.216 68 K HN 0.498 nan 8.250 nan 0.000 0.432 69 L N 2.693 124.055 121.223 0.231 0.000 2.307 69 L HA 0.547 4.886 4.340 -0.001 0.000 0.284 69 L C -0.603 176.541 176.870 0.458 0.000 1.023 69 L CA -0.022 54.976 54.840 0.263 0.000 0.810 69 L CB 1.697 43.716 42.059 -0.067 0.000 1.231 69 L HN 0.636 nan 8.230 nan 0.000 0.423 70 E N 2.874 123.413 120.200 0.565 0.000 2.356 70 E HA 0.498 4.848 4.350 -0.001 0.000 0.275 70 E C -1.181 175.621 176.600 0.337 0.000 0.904 70 E CA -0.747 55.933 56.400 0.468 0.000 0.757 70 E CB 2.688 32.647 29.700 0.431 0.000 1.232 70 E HN 0.371 nan 8.360 nan 0.000 0.442 71 I N 2.348 122.972 120.570 0.091 0.000 2.371 71 I HA 0.202 4.372 4.170 -0.001 0.000 0.290 71 I C -0.315 175.778 176.117 -0.041 0.000 1.028 71 I CA 0.161 61.369 61.300 -0.154 0.000 1.345 71 I CB 0.556 38.367 38.000 -0.316 0.000 1.407 71 I HN 0.282 nan 8.210 nan 0.000 0.501 72 D N 4.792 125.154 120.400 -0.063 0.000 2.601 72 D HA 0.318 4.958 4.640 -0.001 0.000 0.230 72 D C -0.133 176.141 176.300 -0.044 0.000 1.106 72 D CA -0.517 53.477 54.000 -0.011 0.000 0.873 72 D CB 1.854 42.663 40.800 0.014 0.000 1.515 72 D HN 0.404 nan 8.370 nan 0.000 0.468 73 K N 1.649 122.054 120.400 0.007 0.000 2.401 73 K HA 0.336 4.655 4.320 -0.001 0.000 0.278 73 K C -2.298 174.317 176.600 0.023 0.000 1.018 73 K CA -0.998 55.296 56.287 0.012 0.000 0.981 73 K CB -0.704 31.822 32.500 0.043 0.000 0.933 73 K HN 0.261 nan 8.250 nan 0.000 0.477 74 P HA 0.096 nan 4.420 nan 0.000 0.272 74 P C -0.797 176.575 177.300 0.120 0.000 1.223 74 P CA -0.356 62.711 63.100 -0.054 0.000 0.784 74 P CB 0.195 31.862 31.700 -0.054 0.000 0.923 75 Y N -0.489 119.795 120.300 -0.026 0.000 2.442 75 Y HA 0.152 4.701 4.550 -0.001 0.000 0.330 75 Y C 2.165 178.055 175.900 -0.017 0.000 1.129 75 Y CA -0.426 57.662 58.100 -0.021 0.000 1.365 75 Y CB -1.129 37.316 38.460 -0.025 0.000 1.233 75 Y HN 0.529 nan 8.280 nan 0.000 0.529 76 E N 1.015 121.301 120.200 0.143 0.000 2.515 76 E HA -0.034 4.316 4.350 -0.001 0.000 0.201 76 E C 1.211 177.845 176.600 0.057 0.000 1.071 76 E CA 1.115 57.557 56.400 0.070 0.000 0.880 76 E CB -1.001 28.721 29.700 0.038 0.000 0.828 76 E HN 0.826 nan 8.360 nan 0.000 0.540 77 D N -0.285 120.164 120.400 0.081 0.000 2.363 77 D HA 0.270 4.910 4.640 -0.001 0.000 0.214 77 D C 1.007 177.342 176.300 0.059 0.000 1.093 77 D CA 0.802 54.837 54.000 0.059 0.000 0.837 77 D CB 0.122 40.953 40.800 0.052 0.000 0.948 77 D HN 0.548 nan 8.370 nan 0.000 0.507 78 T N -2.935 111.656 114.554 0.062 0.000 3.560 78 T HA 0.378 4.727 4.350 -0.001 0.000 0.256 78 T C -2.818 171.886 174.700 0.008 0.000 0.734 78 T CA -0.581 61.535 62.100 0.027 0.000 1.407 78 T CB 1.233 70.110 68.868 0.015 0.000 0.933 78 T HN -0.068 nan 8.240 nan 0.000 0.561 79 P HA 0.137 nan 4.420 nan 0.000 0.225 79 P C 0.473 177.763 177.300 -0.018 0.000 1.156 79 P CA 0.560 63.660 63.100 -0.001 0.000 0.787 79 P CB 0.157 31.859 31.700 0.003 0.000 0.802 80 N N 0.047 118.735 118.700 -0.020 0.000 2.598 80 N HA 0.173 4.912 4.740 -0.001 0.000 0.309 80 N C -0.332 175.160 175.510 -0.032 0.000 1.645 80 N CA 0.076 53.112 53.050 -0.024 0.000 0.936 80 N CB 0.699 39.177 38.487 -0.016 0.000 1.323 80 N HN 0.284 nan 8.380 nan 0.000 0.497 81 Q N -0.622 119.149 119.800 -0.048 0.000 2.345 81 Q HA 0.492 4.832 4.340 -0.001 0.000 0.275 81 Q C 0.099 176.044 176.000 -0.093 0.000 1.063 81 Q CA -0.828 54.938 55.803 -0.061 0.000 0.819 81 Q CB 2.522 31.221 28.738 -0.064 0.000 1.356 81 Q HN 0.269 nan 8.270 nan 0.000 0.418 82 G N 1.470 110.225 108.800 -0.075 0.000 2.611 82 G HA2 0.235 4.195 3.960 -0.001 0.000 0.273 82 G HA3 0.235 4.195 3.960 -0.001 0.000 0.273 82 G C -0.338 174.462 174.900 -0.167 0.000 1.305 82 G CA -0.312 44.733 45.100 -0.090 0.000 1.010 82 G HN 0.543 nan 8.290 nan 0.000 0.509 83 N N -0.839 117.736 118.700 -0.209 0.000 2.314 83 N HA 0.433 5.173 4.740 -0.001 0.000 0.304 83 N C -1.441 173.928 175.510 -0.235 0.000 1.073 83 N CA -0.523 52.351 53.050 -0.294 0.000 0.822 83 N CB 2.470 40.664 38.487 -0.487 0.000 1.280 83 N HN 0.314 nan 8.380 nan 0.000 0.489 84 L N 2.220 123.324 121.223 -0.199 0.000 2.325 84 L HA 0.621 4.961 4.340 -0.001 0.000 0.281 84 L C -1.267 175.498 176.870 -0.176 0.000 1.004 84 L CA -0.388 54.352 54.840 -0.166 0.000 0.823 84 L CB 0.813 42.814 42.059 -0.097 0.000 1.236 84 L HN 0.485 nan 8.230 nan 0.000 0.415 85 I N 6.046 126.485 120.570 -0.218 0.000 2.411 85 I HA 0.410 4.580 4.170 -0.001 0.000 0.284 85 I C -0.760 175.359 176.117 0.003 0.000 1.012 85 I CA -0.750 60.457 61.300 -0.155 0.000 1.119 85 I CB 1.852 39.628 38.000 -0.373 0.000 1.261 85 I HN 0.251 nan 8.210 nan 0.000 0.448 86 V N 5.407 125.340 119.914 0.032 0.000 2.472 86 V HA 0.434 4.553 4.120 -0.001 0.000 0.290 86 V C -0.319 175.828 176.094 0.088 0.000 1.037 86 V CA -0.564 61.775 62.300 0.065 0.000 0.908 86 V CB 1.761 33.605 31.823 0.036 0.000 0.985 86 V HN 0.754 nan 8.190 nan 0.000 0.454 87 N N 2.742 121.505 118.700 0.105 0.000 2.336 87 N HA 0.633 5.372 4.740 -0.001 0.000 0.290 87 N C -1.574 173.949 175.510 0.021 0.000 1.058 87 N CA -0.334 52.765 53.050 0.081 0.000 0.865 87 N CB 2.139 40.707 38.487 0.135 0.000 1.581 87 N HN 0.385 nan 8.380 nan 0.000 0.480 88 V N 2.356 122.250 119.914 -0.033 0.000 2.555 88 V HA 0.502 4.621 4.120 -0.001 0.000 0.302 88 V C -0.588 175.393 176.094 -0.188 0.000 1.038 88 V CA -0.627 61.616 62.300 -0.095 0.000 0.887 88 V CB 1.728 33.523 31.823 -0.047 0.000 0.991 88 V HN 0.639 nan 8.190 nan 0.000 0.434 89 E N 4.590 124.574 120.200 -0.359 0.000 2.224 89 E HA 0.534 4.884 4.350 -0.001 0.000 0.265 89 E C -1.446 175.018 176.600 -0.227 0.000 0.878 89 E CA -0.664 55.501 56.400 -0.392 0.000 0.759 89 E CB 2.649 31.883 29.700 -0.777 0.000 1.164 89 E HN 0.493 nan 8.360 nan 0.000 0.414 90 L N 4.062 125.233 121.223 -0.086 0.000 2.289 90 L HA 0.355 4.695 4.340 -0.001 0.000 0.285 90 L C 0.954 177.842 176.870 0.030 0.000 1.049 90 L CA -0.253 54.598 54.840 0.018 0.000 0.804 90 L CB 0.736 42.849 42.059 0.091 0.000 1.195 90 L HN 0.521 nan 8.230 nan 0.000 0.428 91 L N 0.853 122.119 121.223 0.071 0.000 2.467 91 L HA 0.261 4.600 4.340 -0.001 0.000 0.213 91 L C -0.894 176.019 176.870 0.072 0.000 1.053 91 L CA -0.414 54.473 54.840 0.078 0.000 0.847 91 L CB -1.228 40.899 42.059 0.113 0.000 1.075 91 L HN 0.547 nan 8.230 nan 0.000 0.479 105 E N -1.540 118.664 120.200 0.007 0.000 1.603 105 E HA -0.041 4.309 4.350 -0.001 0.000 0.238 105 E C 0.420 177.027 176.600 0.012 0.000 1.062 105 E CA 0.311 56.715 56.400 0.008 0.000 1.490 105 E CB -0.926 28.777 29.700 0.006 0.000 4.197 105 E HN 0.194 nan 8.360 nan 0.000 0.849 106 N N 1.470 120.181 118.700 0.019 0.000 2.166 106 N HA -0.097 4.643 4.740 -0.001 0.000 0.186 106 N C 1.765 177.292 175.510 0.028 0.000 1.019 106 N CA 1.467 54.536 53.050 0.031 0.000 0.856 106 N CB -0.109 38.411 38.487 0.055 0.000 0.993 106 N HN 0.287 nan 8.380 nan 0.000 0.426 107 A N 1.593 124.425 122.820 0.020 0.000 1.902 107 A HA -0.067 4.252 4.320 -0.001 0.000 0.217 107 A C 2.312 179.896 177.584 0.000 0.000 1.181 107 A CA 0.884 52.922 52.037 0.003 0.000 0.623 107 A CB -0.576 18.416 19.000 -0.014 0.000 0.818 107 A HN 0.154 nan 8.150 nan 0.000 0.443 108 I N -0.795 119.778 120.570 0.005 0.000 2.202 108 I HA -0.230 3.940 4.170 -0.001 0.000 0.242 108 I C 2.579 178.701 176.117 0.007 0.000 1.091 108 I CA 1.610 62.915 61.300 0.008 0.000 1.368 108 I CB -0.286 37.720 38.000 0.009 0.000 1.058 108 I HN 0.518 nan 8.210 nan 0.000 0.410 109 E N 1.372 121.576 120.200 0.007 0.000 2.049 109 E HA -0.257 4.092 4.350 -0.001 0.000 0.198 109 E C 2.372 178.974 176.600 0.002 0.000 1.007 109 E CA 1.605 58.007 56.400 0.004 0.000 0.809 109 E CB -0.119 29.584 29.700 0.005 0.000 0.749 109 E HN 0.414 nan 8.360 nan 0.000 0.450 110 L N 0.507 121.733 121.223 0.005 0.000 1.990 110 L HA -0.257 4.082 4.340 -0.001 0.000 0.213 110 L C 2.783 179.654 176.870 0.002 0.000 1.072 110 L CA 1.477 56.318 54.840 0.001 0.000 0.755 110 L CB -0.627 41.431 42.059 -0.001 0.000 0.889 110 L HN 0.238 nan 8.230 nan 0.000 0.432 111 A N -0.019 122.804 122.820 0.004 0.000 1.892 111 A HA -0.244 4.076 4.320 -0.001 0.000 0.218 111 A C 2.388 179.979 177.584 0.012 0.000 1.188 111 A CA 1.922 53.965 52.037 0.011 0.000 0.631 111 A CB -0.550 18.460 19.000 0.017 0.000 0.822 111 A HN 0.375 nan 8.150 nan 0.000 0.447 112 R N -0.948 119.556 120.500 0.008 0.000 2.090 112 R HA -0.021 4.318 4.340 -0.001 0.000 0.228 112 R C 2.073 178.373 176.300 0.000 0.000 1.110 112 R CA 1.256 57.359 56.100 0.005 0.000 0.973 112 R CB -0.534 29.768 30.300 0.004 0.000 0.869 112 R HN 0.405 nan 8.270 nan 0.000 0.440 113 V N 0.715 120.627 119.914 -0.003 0.000 2.261 113 V HA -0.221 3.899 4.120 -0.001 0.000 0.246 113 V C 2.412 178.505 176.094 -0.002 0.000 1.047 113 V CA 1.622 63.917 62.300 -0.010 0.000 1.015 113 V CB -0.355 31.458 31.823 -0.017 0.000 0.642 113 V HN 0.095 nan 8.190 nan 0.000 0.446 114 V N 0.471 120.388 119.914 0.005 0.000 2.255 114 V HA -0.335 3.784 4.120 -0.001 0.000 0.247 114 V C 2.455 178.558 176.094 0.015 0.000 1.051 114 V CA 2.463 64.771 62.300 0.013 0.000 1.018 114 V CB -0.758 31.075 31.823 0.017 0.000 0.641 114 V HN 0.700 nan 8.190 nan 0.000 0.445 115 D N -0.006 120.401 120.400 0.011 0.000 2.127 115 D HA -0.266 4.373 4.640 -0.001 0.000 0.190 115 D C 2.376 178.679 176.300 0.006 0.000 1.000 115 D CA 2.051 56.056 54.000 0.007 0.000 0.839 115 D CB -0.122 40.681 40.800 0.006 0.000 0.955 115 D HN 0.322 nan 8.370 nan 0.000 0.446 116 R N -0.087 120.415 120.500 0.004 0.000 2.103 116 R HA -0.144 4.195 4.340 -0.001 0.000 0.242 116 R C 2.654 178.959 176.300 0.009 0.000 1.142 116 R CA 1.866 57.968 56.100 0.003 0.000 0.960 116 R CB -0.240 30.057 30.300 -0.004 0.000 0.858 116 R HN 0.299 nan 8.270 nan 0.000 0.439 117 S N 0.116 115.823 115.700 0.011 0.000 2.406 117 S HA -0.053 4.416 4.470 -0.001 0.000 0.228 117 S C 1.993 176.621 174.600 0.045 0.000 1.020 117 S CA 0.687 58.900 58.200 0.022 0.000 0.965 117 S CB -0.236 62.975 63.200 0.018 0.000 0.798 117 S HN 0.243 nan 8.310 nan 0.000 0.488 118 L N 0.499 121.744 121.223 0.037 0.000 2.131 118 L HA 0.121 4.460 4.340 -0.001 0.000 0.206 118 L C 3.156 180.040 176.870 0.023 0.000 1.087 118 L CA 1.214 56.077 54.840 0.038 0.000 0.767 118 L CB -0.364 41.708 42.059 0.021 0.000 0.917 118 L HN 0.316 nan 8.230 nan 0.000 0.441 119 R N 0.149 120.657 120.500 0.012 0.000 2.055 119 R HA -0.121 4.218 4.340 -0.001 0.000 0.226 119 R C 1.870 178.178 176.300 0.014 0.000 1.135 119 R CA 1.495 57.595 56.100 0.001 0.000 0.959 119 R CB 0.001 30.297 30.300 -0.005 0.000 0.854 119 R HN 0.251 nan 8.270 nan 0.000 0.431 120 D N 0.214 120.627 120.400 0.022 0.000 2.178 120 D HA -0.127 4.513 4.640 -0.001 0.000 0.201 120 D C 1.859 178.191 176.300 0.053 0.000 0.980 120 D CA 1.713 55.730 54.000 0.028 0.000 0.842 120 D CB -0.174 40.639 40.800 0.021 0.000 0.948 120 D HN 0.316 nan 8.370 nan 0.000 0.472 121 S N 0.119 115.867 115.700 0.081 0.000 2.481 121 S HA -0.089 4.381 4.470 -0.001 0.000 0.231 121 S C 1.009 175.715 174.600 0.177 0.000 0.996 121 S CA 0.264 58.559 58.200 0.157 0.000 0.942 121 S CB -0.116 63.218 63.200 0.223 0.000 0.768 121 S HN 0.120 nan 8.310 nan 0.000 0.520 122 K N 0.114 120.557 120.400 0.070 0.000 3.071 122 K HA -0.223 4.096 4.320 -0.001 0.000 0.265 122 K C 1.094 177.616 176.600 -0.129 0.000 1.060 122 K CA 0.505 56.785 56.287 -0.011 0.000 0.767 122 K CB -1.903 30.594 32.500 -0.004 0.000 1.241 122 K HN 0.620 nan 8.250 nan 0.000 0.486 123 A N 0.247 123.028 122.820 -0.064 0.000 1.898 123 A HA -0.074 4.246 4.320 -0.001 0.000 0.216 123 A C 0.956 178.399 177.584 -0.235 0.000 1.181 123 A CA 0.964 52.882 52.037 -0.198 0.000 0.620 123 A CB 0.080 19.129 19.000 0.081 0.000 0.819 123 A HN 0.306 nan 8.150 nan 0.000 0.442 124 L N 0.514 121.652 121.223 -0.142 0.000 2.282 124 L HA 0.480 4.819 4.340 -0.001 0.000 0.288 124 L C -1.048 175.745 176.870 -0.128 0.000 1.033 124 L CA -0.664 54.084 54.840 -0.153 0.000 0.807 124 L CB 1.262 43.248 42.059 -0.121 0.000 1.209 124 L HN 0.155 nan 8.230 nan 0.000 0.423 125 D N 4.299 124.618 120.400 -0.136 0.000 2.380 125 D HA 0.176 4.816 4.640 -0.001 0.000 0.230 125 D C 0.972 177.227 176.300 -0.076 0.000 1.154 125 D CA 0.007 53.946 54.000 -0.101 0.000 0.859 125 D CB 0.723 41.461 40.800 -0.103 0.000 1.045 125 D HN 0.638 nan 8.370 nan 0.000 0.495 126 L N 2.516 123.701 121.223 -0.063 0.000 2.217 126 L HA -0.093 4.246 4.340 -0.001 0.000 0.211 126 L C 2.347 179.193 176.870 -0.039 0.000 1.107 126 L CA 1.245 56.052 54.840 -0.054 0.000 0.783 126 L CB -0.479 41.543 42.059 -0.062 0.000 0.919 126 L HN 0.489 nan 8.230 nan 0.000 0.442 127 T N -3.519 111.013 114.554 -0.036 0.000 3.035 127 T HA -0.135 4.215 4.350 -0.001 0.000 0.268 127 T C 1.589 176.279 174.700 -0.015 0.000 1.109 127 T CA 0.675 62.760 62.100 -0.026 0.000 1.119 127 T CB -0.130 68.724 68.868 -0.024 0.000 0.900 127 T HN 0.249 nan 8.240 nan 0.000 0.503 128 K N 0.406 120.795 120.400 -0.017 0.000 2.417 128 K HA 0.353 4.672 4.320 -0.001 0.000 0.196 128 K C 1.078 177.699 176.600 0.035 0.000 1.023 128 K CA -0.028 56.257 56.287 -0.004 0.000 1.122 128 K CB 0.061 32.546 32.500 -0.026 0.000 0.850 128 K HN 0.386 nan 8.250 nan 0.000 0.521 129 L N 0.992 122.245 121.223 0.050 0.000 2.628 129 L HA 0.117 4.456 4.340 -0.001 0.000 0.229 129 L C 0.098 177.049 176.870 0.135 0.000 1.137 129 L CA -0.207 54.726 54.840 0.155 0.000 0.909 129 L CB 0.577 42.711 42.059 0.124 0.000 1.137 129 L HN -0.138 nan 8.230 nan 0.000 0.470 130 V N 0.732 120.673 119.914 0.045 0.000 2.614 130 V HA 0.063 4.182 4.120 -0.001 0.000 0.291 130 V C 1.100 177.183 176.094 -0.019 0.000 1.049 130 V CA 0.335 62.628 62.300 -0.012 0.000 1.038 130 V CB 1.809 33.620 31.823 -0.020 0.000 0.980 130 V HN 0.160 nan 8.190 nan 0.000 0.481 131 I N 2.381 122.896 120.570 -0.092 0.000 3.325 131 I HA 0.229 4.398 4.170 -0.001 0.000 0.237 131 I C 0.975 177.047 176.117 -0.074 0.000 1.068 131 I CA 0.368 61.604 61.300 -0.106 0.000 1.511 131 I CB 0.268 38.122 38.000 -0.244 0.000 1.409 131 I HN 0.561 nan 8.210 nan 0.000 0.464 132 E N 2.167 122.314 120.200 -0.089 0.000 2.102 132 E HA 0.296 4.645 4.350 -0.001 0.000 0.263 132 E C -2.417 174.151 176.600 -0.053 0.000 0.894 132 E CA -2.421 53.943 56.400 -0.061 0.000 0.746 132 E CB 1.223 30.884 29.700 -0.065 0.000 1.129 132 E HN -0.053 nan 8.360 nan 0.000 0.416 133 P HA -0.017 nan 4.420 nan 0.000 0.262 133 P C 0.721 178.004 177.300 -0.028 0.000 1.182 133 P CA 1.072 64.153 63.100 -0.031 0.000 0.761 133 P CB 0.768 32.456 31.700 -0.021 0.000 0.795 134 G N 1.454 110.238 108.800 -0.027 0.000 2.412 134 G HA2 -0.431 3.528 3.960 -0.001 0.000 0.252 134 G HA3 -0.431 3.528 3.960 -0.001 0.000 0.252 134 G C 1.296 176.184 174.900 -0.021 0.000 1.038 134 G CA 1.108 46.197 45.100 -0.018 0.000 0.628 134 G HN 0.798 nan 8.290 nan 0.000 0.531 135 K N -0.380 120.001 120.400 -0.033 0.000 2.063 135 K HA 0.682 5.002 4.320 -0.001 0.000 0.204 135 K C 1.431 177.997 176.600 -0.056 0.000 1.039 135 K CA 2.142 58.407 56.287 -0.038 0.000 0.957 135 K CB -0.311 32.165 32.500 -0.040 0.000 0.764 135 K HN 2.064 nan 8.250 nan 0.000 0.447 136 S N -0.612 115.037 115.700 -0.085 0.000 2.572 136 S HA 0.609 5.079 4.470 -0.001 0.000 0.274 136 S C -0.541 173.953 174.600 -0.178 0.000 1.150 136 S CA -0.154 57.967 58.200 -0.133 0.000 0.944 136 S CB 0.968 64.071 63.200 -0.162 0.000 1.071 136 S HN 1.109 nan 8.310 nan 0.000 0.479 137 V N -1.153 118.643 119.914 -0.197 0.000 3.130 137 V HA 0.791 4.910 4.120 -0.001 0.000 0.310 137 V C -1.276 174.686 176.094 -0.221 0.000 1.158 137 V CA -1.511 60.673 62.300 -0.193 0.000 1.029 137 V CB 0.903 32.654 31.823 -0.120 0.000 1.057 137 V HN 0.992 nan 8.190 nan 0.000 0.436 138 W N 0.470 121.731 121.300 -0.066 0.000 2.287 138 W HA 0.610 5.270 4.660 0.001 0.000 0.313 138 W C 0.342 176.793 176.519 -0.114 0.000 1.267 138 W CA 0.006 57.316 57.345 -0.057 0.000 1.201 138 W CB 1.464 30.897 29.460 -0.046 0.000 1.196 138 W HN 0.616 nan 8.180 nan 0.000 0.536 139 T N 3.262 117.930 114.554 0.190 0.000 2.767 139 T HA 0.321 4.670 4.350 -0.001 0.000 0.284 139 T C -0.477 174.208 174.700 -0.025 0.000 0.973 139 T CA -0.611 61.451 62.100 -0.063 0.000 0.996 139 T CB 0.848 69.597 68.868 -0.199 0.000 0.927 139 T HN 0.057 nan 8.240 nan 0.000 0.456 140 V N 4.505 124.340 119.914 -0.131 0.000 2.304 140 V HA 0.254 4.373 4.120 -0.001 0.000 0.269 140 V C -0.613 175.420 176.094 -0.103 0.000 1.036 140 V CA -1.064 61.200 62.300 -0.060 0.000 0.840 140 V CB -0.018 31.767 31.823 -0.063 0.000 1.036 140 V HN 0.845 nan 8.190 nan 0.000 0.466 141 W N 5.603 126.933 121.300 0.050 0.000 2.437 141 W HA 0.499 5.159 4.660 -0.001 0.000 0.312 141 W C -0.141 176.407 176.519 0.048 0.000 1.242 141 W CA -0.462 56.916 57.345 0.055 0.000 1.340 141 W CB 0.748 30.249 29.460 0.069 0.000 1.327 141 W HN 0.376 nan 8.180 nan 0.000 0.476 142 L N 5.687 127.052 121.223 0.236 0.000 2.276 142 L HA 0.414 4.754 4.340 -0.001 0.000 0.286 142 L C -0.649 176.338 176.870 0.195 0.000 1.024 142 L CA -0.293 54.650 54.840 0.172 0.000 0.826 142 L CB 0.341 42.458 42.059 0.095 0.000 1.211 142 L HN 0.301 nan 8.230 nan 0.000 0.422 143 D N 5.112 125.639 120.400 0.211 0.000 2.344 143 D HA 0.356 4.996 4.640 -0.001 0.000 0.239 143 D C -0.903 175.557 176.300 0.266 0.000 1.064 143 D CA -0.188 53.961 54.000 0.249 0.000 0.829 143 D CB 2.529 43.521 40.800 0.320 0.000 1.129 143 D HN 0.253 nan 8.370 nan 0.000 0.506 144 V N 3.409 123.440 119.914 0.194 0.000 2.409 144 V HA 0.226 4.346 4.120 -0.001 0.000 0.291 144 V C -0.943 175.216 176.094 0.108 0.000 1.020 144 V CA -0.720 61.675 62.300 0.159 0.000 0.848 144 V CB 0.858 32.721 31.823 0.067 0.000 0.990 144 V HN 0.404 nan 8.190 nan 0.000 0.430 145 Y N 3.201 123.515 120.300 0.023 0.000 2.356 145 Y HA 0.460 5.010 4.550 -0.001 0.000 0.334 145 Y C 0.218 176.119 175.900 0.003 0.000 0.958 145 Y CA -0.801 57.312 58.100 0.021 0.000 1.196 145 Y CB 1.939 40.416 38.460 0.029 0.000 1.137 145 Y HN 0.409 nan 8.280 nan 0.000 0.485 146 V N 6.467 126.411 119.914 0.050 0.000 2.397 146 V HA 0.016 4.136 4.120 -0.001 0.000 0.262 146 V C 0.964 177.100 176.094 0.070 0.000 1.047 146 V CA 0.391 62.703 62.300 0.020 0.000 1.003 146 V CB 0.212 32.013 31.823 -0.037 0.000 1.037 146 V HN 0.856 nan 8.190 nan 0.000 0.480 147 L N 2.333 123.594 121.223 0.062 0.000 2.298 147 L HA 0.325 4.665 4.340 -0.001 0.000 0.209 147 L C 0.474 177.381 176.870 0.062 0.000 1.084 147 L CA 0.717 55.602 54.840 0.074 0.000 0.816 147 L CB 0.245 42.334 42.059 0.050 0.000 0.967 147 L HN 0.554 nan 8.230 nan 0.000 0.460 148 D N -1.100 119.324 120.400 0.040 0.000 2.620 148 D HA 0.164 4.803 4.640 -0.001 0.000 0.252 148 D C -1.414 174.921 176.300 0.059 0.000 1.207 148 D CA -0.485 53.549 54.000 0.056 0.000 0.884 148 D CB 1.139 41.957 40.800 0.030 0.000 1.262 148 D HN -0.086 nan 8.370 nan 0.000 0.552 149 Y N 2.266 122.574 120.300 0.014 0.000 2.600 149 Y HA 0.429 4.978 4.550 -0.001 0.000 0.351 149 Y C 1.275 177.182 175.900 0.012 0.000 1.042 149 Y CA -0.066 58.042 58.100 0.013 0.000 1.333 149 Y CB 0.909 39.375 38.460 0.010 0.000 1.172 149 Y HN 0.554 nan 8.280 nan 0.000 0.517 150 G N 3.026 111.880 108.800 0.091 0.000 3.575 150 G HA2 0.434 4.394 3.960 -0.001 0.000 0.273 150 G HA3 0.434 4.394 3.960 -0.001 0.000 0.273 150 G C 0.305 175.266 174.900 0.102 0.000 1.053 150 G CA 0.078 45.243 45.100 0.108 0.000 0.803 150 G HN 1.076 nan 8.290 nan 0.000 0.528 151 G N 0.479 109.362 108.800 0.139 0.000 2.705 151 G HA2 0.122 4.081 3.960 -0.001 0.000 0.686 151 G HA3 0.122 4.081 3.960 -0.001 0.000 0.686 151 G C 0.064 174.958 174.900 -0.010 0.000 1.285 151 G CA 0.049 45.223 45.100 0.123 0.000 0.800 151 G HN 1.311 nan 8.290 nan 0.000 0.611 152 N N -1.025 117.679 118.700 0.008 0.000 2.714 152 N HA -0.181 4.559 4.740 -0.001 0.000 0.253 152 N C 1.452 176.921 175.510 -0.067 0.000 1.024 152 N CA 1.688 54.730 53.050 -0.014 0.000 0.726 152 N CB -0.916 37.570 38.487 -0.000 0.000 0.908 152 N HN 1.414 nan 8.380 nan 0.000 0.542 153 V N -0.003 119.807 119.914 -0.172 0.000 2.407 153 V HA -0.235 3.885 4.120 -0.001 0.000 0.248 153 V C 2.334 178.366 176.094 -0.104 0.000 1.055 153 V CA 1.797 63.951 62.300 -0.242 0.000 1.049 153 V CB -0.490 31.044 31.823 -0.482 0.000 0.662 153 V HN 0.575 nan 8.190 nan 0.000 0.455 154 L N 0.795 121.987 121.223 -0.051 0.000 1.990 154 L HA -0.224 4.115 4.340 -0.001 0.000 0.213 154 L C 2.086 178.963 176.870 0.012 0.000 1.072 154 L CA 2.310 57.142 54.840 -0.013 0.000 0.755 154 L CB -1.053 41.006 42.059 0.001 0.000 0.889 154 L HN 0.335 nan 8.230 nan 0.000 0.432 155 D N -0.076 120.350 120.400 0.044 0.000 2.123 155 D HA -0.161 4.478 4.640 -0.001 0.000 0.196 155 D C 2.194 178.522 176.300 0.048 0.000 0.992 155 D CA 1.594 55.647 54.000 0.088 0.000 0.833 155 D CB -0.376 40.547 40.800 0.205 0.000 0.954 155 D HN 0.530 nan 8.370 nan 0.000 0.455 156 A N 0.145 122.977 122.820 0.020 0.000 1.930 156 A HA -0.153 4.167 4.320 -0.001 0.000 0.217 156 A C 2.442 180.015 177.584 -0.019 0.000 1.175 156 A CA 1.075 53.104 52.037 -0.012 0.000 0.627 156 A CB -0.855 18.123 19.000 -0.037 0.000 0.815 156 A HN 0.350 nan 8.150 nan 0.000 0.443 157 C N -1.027 118.262 119.300 -0.019 0.000 2.429 157 C HA -0.076 4.383 4.460 -0.001 0.000 0.277 157 C C 3.033 178.029 174.990 0.010 0.000 1.262 157 C CA 1.547 60.560 59.018 -0.007 0.000 1.733 157 C CB -1.457 26.275 27.740 -0.013 0.000 2.010 157 C HN 0.646 nan 8.230 nan 0.000 0.483 158 T N 1.687 116.250 114.554 0.016 0.000 2.708 158 T HA -0.114 4.235 4.350 -0.001 0.000 0.266 158 T C 1.719 176.434 174.700 0.025 0.000 1.037 158 T CA 1.301 63.418 62.100 0.028 0.000 1.146 158 T CB -0.355 68.535 68.868 0.038 0.000 0.865 158 T HN 0.451 nan 8.240 nan 0.000 0.435 159 L N 0.852 122.078 121.223 0.005 0.000 2.042 159 L HA -0.136 4.203 4.340 -0.001 0.000 0.210 159 L C 3.024 179.888 176.870 -0.010 0.000 1.076 159 L CA 1.360 56.190 54.840 -0.018 0.000 0.749 159 L CB -0.677 41.347 42.059 -0.058 0.000 0.893 159 L HN 0.249 nan 8.230 nan 0.000 0.432 160 A N -0.880 121.936 122.820 -0.007 0.000 1.930 160 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 160 A C 2.504 180.108 177.584 0.034 0.000 1.175 160 A CA 1.968 54.008 52.037 0.004 0.000 0.627 160 A CB -0.510 18.492 19.000 0.003 0.000 0.815 160 A HN 0.374 nan 8.150 nan 0.000 0.443 161 S N -0.424 115.301 115.700 0.041 0.000 2.355 161 S HA -0.103 4.366 4.470 -0.001 0.000 0.222 161 S C 1.916 176.560 174.600 0.073 0.000 1.031 161 S CA 1.342 59.575 58.200 0.055 0.000 0.993 161 S CB -0.463 62.766 63.200 0.048 0.000 0.859 161 S HN 0.326 nan 8.310 nan 0.000 0.453 162 V N 2.222 122.188 119.914 0.088 0.000 2.295 162 V HA -0.211 3.908 4.120 -0.001 0.000 0.246 162 V C 2.686 178.907 176.094 0.211 0.000 1.049 162 V CA 1.779 64.173 62.300 0.157 0.000 1.024 162 V CB -1.238 30.673 31.823 0.148 0.000 0.648 162 V HN 0.537 nan 8.190 nan 0.000 0.447 163 A N -0.049 122.841 122.820 0.117 0.000 1.902 163 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 163 A C 2.426 180.081 177.584 0.117 0.000 1.181 163 A CA 2.193 54.291 52.037 0.103 0.000 0.623 163 A CB -0.827 18.190 19.000 0.028 0.000 0.818 163 A HN 0.586 nan 8.150 nan 0.000 0.443 164 A N -0.329 122.543 122.820 0.086 0.000 1.902 164 A HA -0.046 4.274 4.320 -0.001 0.000 0.217 164 A C 2.182 179.800 177.584 0.056 0.000 1.181 164 A CA 1.512 53.590 52.037 0.070 0.000 0.623 164 A CB -0.601 18.437 19.000 0.064 0.000 0.818 164 A HN 0.477 nan 8.150 nan 0.000 0.443 165 L N -2.380 118.874 121.223 0.053 0.000 2.017 165 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 165 L C 2.517 179.342 176.870 -0.075 0.000 1.073 165 L CA 1.525 56.346 54.840 -0.032 0.000 0.745 165 L CB -0.627 41.393 42.059 -0.065 0.000 0.894 165 L HN 0.463 nan 8.230 nan 0.000 0.432 166 Y N -0.547 119.738 120.300 -0.026 0.000 2.421 166 Y HA -0.198 4.351 4.550 -0.000 0.000 0.292 166 Y C 2.462 178.342 175.900 -0.034 0.000 1.136 166 Y CA 1.333 59.416 58.100 -0.029 0.000 1.255 166 Y CB -0.251 38.202 38.460 -0.011 0.000 0.991 166 Y HN 0.289 nan 8.280 nan 0.000 0.552 167 N N -0.407 118.357 118.700 0.107 0.000 2.422 167 N HA -0.051 4.689 4.740 -0.001 0.000 0.181 167 N C -0.281 175.222 175.510 -0.012 0.000 1.080 167 N CA 0.229 53.311 53.050 0.053 0.000 0.893 167 N CB 0.206 38.728 38.487 0.058 0.000 0.973 167 N HN 0.080 nan 8.380 nan 0.000 0.456 168 T N 1.908 116.433 114.554 -0.049 0.000 2.799 168 T HA 0.104 4.454 4.350 -0.001 0.000 0.296 168 T C -0.008 174.581 174.700 -0.185 0.000 0.947 168 T CA 0.199 62.234 62.100 -0.109 0.000 1.141 168 T CB 0.992 69.784 68.868 -0.127 0.000 0.891 168 T HN 0.001 nan 8.240 nan 0.000 0.533 169 K N 2.480 122.735 120.400 -0.242 0.000 2.172 169 K HA 0.515 4.835 4.320 -0.001 0.000 0.276 169 K C -0.514 175.719 176.600 -0.612 0.000 1.013 169 K CA -0.429 55.621 56.287 -0.394 0.000 0.913 169 K CB 1.121 33.361 32.500 -0.432 0.000 1.055 169 K HN 0.328 nan 8.250 nan 0.000 0.461 170 V N 4.144 123.712 119.914 -0.578 0.000 2.547 170 V HA 0.389 4.509 4.120 -0.001 0.000 0.299 170 V C -0.635 175.135 176.094 -0.540 0.000 1.040 170 V CA -0.843 61.093 62.300 -0.605 0.000 0.913 170 V CB 0.722 32.261 31.823 -0.473 0.000 0.992 170 V HN 0.575 nan 8.190 nan 0.000 0.449 171 Y N 1.295 121.531 120.300 -0.107 0.000 2.519 171 Y HA 0.632 5.182 4.550 -0.001 0.000 0.324 171 Y C 0.810 176.793 175.900 0.137 0.000 1.214 171 Y CA -0.742 57.379 58.100 0.035 0.000 1.260 171 Y CB 0.816 39.317 38.460 0.069 0.000 1.311 171 Y HN 0.623 nan 8.280 nan 0.000 0.505 172 K N 0.331 120.912 120.400 0.302 0.000 2.382 172 K HA 0.514 4.833 4.320 -0.001 0.000 0.275 172 K C -0.899 175.834 176.600 0.223 0.000 1.009 172 K CA -0.417 55.997 56.287 0.210 0.000 0.970 172 K CB -0.041 32.545 32.500 0.143 0.000 0.934 172 K HN 0.509 nan 8.250 nan 0.000 0.479 173 V N 1.934 121.951 119.914 0.171 0.000 2.293 173 V HA 0.472 4.591 4.120 -0.001 0.000 0.275 173 V C 0.569 176.695 176.094 0.053 0.000 1.021 173 V CA -0.633 61.736 62.300 0.114 0.000 0.815 173 V CB 0.574 32.445 31.823 0.080 0.000 1.025 173 V HN 0.989 nan 8.190 nan 0.000 0.448 174 E N 3.118 123.343 120.200 0.041 0.000 2.159 174 E HA 0.537 4.887 4.350 -0.001 0.000 0.272 174 E C 0.227 176.827 176.600 0.000 0.000 1.138 174 E CA 0.484 56.897 56.400 0.021 0.000 0.915 174 E CB 0.550 30.262 29.700 0.020 0.000 1.028 174 E HN 0.999 nan 8.360 nan 0.000 0.423 181 S N 0.088 115.771 115.700 -0.028 0.000 2.549 181 S HA 0.860 5.330 4.470 -0.001 0.000 0.280 181 S C -0.671 173.937 174.600 0.013 0.000 1.109 181 S CA -0.260 57.935 58.200 -0.009 0.000 0.905 181 S CB 1.760 64.960 63.200 -0.001 0.000 1.081 181 S HN 1.501 nan 8.310 nan 0.000 0.477 182 V N 2.969 122.905 119.914 0.036 0.000 2.532 182 V HA 0.549 4.668 4.120 -0.001 0.000 0.295 182 V C 0.080 176.205 176.094 0.053 0.000 1.041 182 V CA -1.044 61.312 62.300 0.094 0.000 0.926 182 V CB 1.618 33.534 31.823 0.155 0.000 0.992 182 V HN 0.896 nan 8.190 nan 0.000 0.457 183 N N 3.215 121.961 118.700 0.077 0.000 2.564 183 N HA 0.262 5.001 4.740 -0.001 0.000 0.248 183 N C 0.270 175.764 175.510 -0.026 0.000 0.986 183 N CA -0.450 52.616 53.050 0.028 0.000 0.921 183 N CB 1.081 39.602 38.487 0.058 0.000 1.136 183 N HN 0.624 nan 8.380 nan 0.000 0.509 184 K N 1.740 122.022 120.400 -0.197 0.000 2.522 184 K HA 0.027 4.347 4.320 -0.001 0.000 0.194 184 K C 0.080 176.488 176.600 -0.319 0.000 1.026 184 K CA 0.212 56.148 56.287 -0.586 0.000 1.119 184 K CB 0.062 32.198 32.500 -0.607 0.000 0.856 184 K HN 0.544 nan 8.250 nan 0.000 0.513 185 N N -0.745 117.925 118.700 -0.050 0.000 2.241 185 N HA 0.009 4.749 4.740 -0.001 0.000 0.238 185 N C -0.529 175.048 175.510 0.112 0.000 1.244 185 N CA -0.085 52.993 53.050 0.048 0.000 0.880 185 N CB 0.379 38.872 38.487 0.011 0.000 1.179 185 N HN 0.037 nan 8.380 nan 0.000 0.513 186 E N 0.336 120.640 120.200 0.173 0.000 2.235 186 E HA 0.521 4.870 4.350 -0.001 0.000 0.252 186 E C -1.108 175.626 176.600 0.224 0.000 0.886 186 E CA -0.872 55.623 56.400 0.158 0.000 0.767 186 E CB 1.128 30.894 29.700 0.109 0.000 1.205 186 E HN 0.149 nan 8.360 nan 0.000 0.421 187 V N 4.032 124.024 119.914 0.130 0.000 2.372 187 V HA 0.051 4.170 4.120 -0.001 0.000 0.261 187 V C 1.504 177.576 176.094 -0.038 0.000 1.055 187 V CA -0.084 62.201 62.300 -0.024 0.000 0.930 187 V CB 0.794 32.562 31.823 -0.093 0.000 1.031 187 V HN 0.782 nan 8.190 nan 0.000 0.479 188 V N 4.684 124.571 119.914 -0.045 0.000 2.407 188 V HA 0.225 4.344 4.120 -0.001 0.000 0.245 188 V C 1.319 177.379 176.094 -0.057 0.000 1.041 188 V CA 2.123 64.411 62.300 -0.020 0.000 1.040 188 V CB 0.026 31.867 31.823 0.030 0.000 0.671 188 V HN 1.021 nan 8.190 nan 0.000 0.455 189 G N -1.307 107.423 108.800 -0.118 0.000 2.474 189 G HA2 0.340 4.299 3.960 -0.001 0.000 0.234 189 G HA3 0.340 4.299 3.960 -0.001 0.000 0.234 189 G C -1.391 173.405 174.900 -0.174 0.000 1.204 189 G CA -0.595 44.435 45.100 -0.117 0.000 0.939 189 G HN 0.086 nan 8.290 nan 0.000 0.491 190 K N -0.835 119.470 120.400 -0.158 0.000 2.349 190 K HA 0.661 4.981 4.320 -0.001 0.000 0.243 190 K C -1.195 175.277 176.600 -0.213 0.000 1.058 190 K CA -0.957 55.218 56.287 -0.186 0.000 0.871 190 K CB 1.885 34.303 32.500 -0.136 0.000 1.337 190 K HN 0.197 nan 8.250 nan 0.000 0.469 191 L N 2.939 124.017 121.223 -0.242 0.000 2.439 191 L HA 0.153 4.493 4.340 -0.001 0.000 0.269 191 L C -1.933 174.798 176.870 -0.232 0.000 1.179 191 L CA -1.647 53.041 54.840 -0.253 0.000 0.828 191 L CB -0.220 41.675 42.059 -0.273 0.000 1.106 191 L HN 0.404 nan 8.230 nan 0.000 0.467 192 P HA 0.106 nan 4.420 nan 0.000 0.259 192 P C -0.886 176.284 177.300 -0.216 0.000 1.635 192 P CA 0.075 63.075 63.100 -0.166 0.000 1.199 192 P CB -0.218 31.411 31.700 -0.118 0.000 1.850 193 L N 2.971 124.026 121.223 -0.279 0.000 2.295 193 L HA 0.325 4.665 4.340 -0.001 0.000 0.285 193 L C 1.596 178.308 176.870 -0.263 0.000 1.035 193 L CA -0.644 53.984 54.840 -0.352 0.000 0.806 193 L CB 1.047 42.695 42.059 -0.684 0.000 1.214 193 L HN 0.055 nan 8.230 nan 0.000 0.426 194 N N 1.697 120.179 118.700 -0.363 0.000 2.220 194 N HA 0.011 4.751 4.740 -0.001 0.000 0.182 194 N C -0.719 174.605 175.510 -0.310 0.000 1.023 194 N CA 1.063 53.831 53.050 -0.470 0.000 0.856 194 N CB 0.315 38.269 38.487 -0.888 0.000 0.997 194 N HN 0.544 nan 8.380 nan 0.000 0.429 195 Y N -2.210 118.166 120.300 0.127 0.000 2.677 195 Y HA 0.543 5.092 4.550 -0.000 0.000 0.334 195 Y C -2.934 173.120 175.900 0.256 0.000 1.196 195 Y CA -2.667 55.545 58.100 0.187 0.000 1.059 195 Y CB 0.045 38.565 38.460 0.099 0.000 1.315 195 Y HN -0.183 nan 8.280 nan 0.000 0.455 196 P HA 0.389 nan 4.420 nan 0.000 0.274 196 P C -0.898 176.568 177.300 0.278 0.000 1.256 196 P CA -0.227 63.066 63.100 0.322 0.000 0.795 196 P CB 2.028 33.758 31.700 0.051 0.000 1.038 197 V N 0.105 120.138 119.914 0.197 0.000 2.925 197 V HA 0.430 4.550 4.120 -0.001 0.000 0.311 197 V C -0.020 176.135 176.094 0.103 0.000 1.104 197 V CA -0.749 61.642 62.300 0.151 0.000 0.954 197 V CB 2.450 34.370 31.823 0.163 0.000 1.022 197 V HN 0.506 nan 8.190 nan 0.000 0.427 198 V N 0.651 120.628 119.914 0.105 0.000 2.823 198 V HA 0.814 4.933 4.120 -0.001 0.000 0.312 198 V C -0.369 175.806 176.094 0.134 0.000 1.072 198 V CA -0.443 61.911 62.300 0.090 0.000 0.937 198 V CB 1.968 33.824 31.823 0.054 0.000 1.013 198 V HN 0.788 nan 8.190 nan 0.000 0.430 199 T N 4.748 119.372 114.554 0.116 0.000 2.797 199 T HA 0.759 5.108 4.350 -0.001 0.000 0.279 199 T C -0.621 174.208 174.700 0.215 0.000 0.991 199 T CA -0.005 62.180 62.100 0.141 0.000 0.979 199 T CB 1.212 70.129 68.868 0.082 0.000 0.943 199 T HN 0.576 nan 8.240 nan 0.000 0.444 200 I N 2.523 123.272 120.570 0.299 0.000 2.389 200 I HA 0.329 4.498 4.170 -0.001 0.000 0.288 200 I C 0.162 176.457 176.117 0.298 0.000 0.999 200 I CA -0.076 61.449 61.300 0.375 0.000 1.129 200 I CB 1.869 40.128 38.000 0.432 0.000 1.288 200 I HN 0.513 nan 8.210 nan 0.000 0.444 201 S N 4.977 120.797 115.700 0.201 0.000 2.462 201 S HA 0.659 5.128 4.470 -0.001 0.000 0.294 201 S C -0.417 174.231 174.600 0.081 0.000 1.144 201 S CA -0.616 57.650 58.200 0.110 0.000 1.088 201 S CB 1.372 64.604 63.200 0.053 0.000 1.009 201 S HN 0.285 nan 8.310 nan 0.000 0.484 202 V N 2.774 122.757 119.914 0.114 0.000 2.444 202 V HA 0.676 4.796 4.120 -0.001 0.000 0.294 202 V C 0.110 176.244 176.094 0.067 0.000 1.022 202 V CA -0.811 61.545 62.300 0.094 0.000 0.850 202 V CB 1.321 33.248 31.823 0.174 0.000 0.992 202 V HN 0.964 nan 8.190 nan 0.000 0.426 203 A N 4.150 126.993 122.820 0.039 0.000 2.301 203 A HA 0.748 5.068 4.320 -0.001 0.000 0.312 203 A C -0.174 177.452 177.584 0.071 0.000 1.182 203 A CA -0.602 51.466 52.037 0.052 0.000 0.826 203 A CB 0.855 19.889 19.000 0.056 0.000 1.134 203 A HN 0.774 nan 8.150 nan 0.000 0.501 204 K N 2.216 122.662 120.400 0.077 0.000 2.267 204 K HA 0.498 4.817 4.320 -0.001 0.000 0.282 204 K C -1.407 175.266 176.600 0.122 0.000 1.078 204 K CA 0.055 56.395 56.287 0.089 0.000 0.903 204 K CB 0.612 33.150 32.500 0.063 0.000 1.111 204 K HN 0.329 nan 8.250 nan 0.000 0.475 205 V N 5.360 125.389 119.914 0.192 0.000 2.443 205 V HA 0.243 4.363 4.120 -0.001 0.000 0.293 205 V C 0.267 176.535 176.094 0.290 0.000 1.021 205 V CA -0.601 61.850 62.300 0.252 0.000 0.848 205 V CB 0.870 32.936 31.823 0.404 0.000 0.998 205 V HN 1.101 nan 8.190 nan 0.000 0.424 206 D N 3.423 123.929 120.400 0.176 0.000 3.996 206 D HA -0.286 4.354 4.640 -0.001 0.000 0.140 206 D C 1.355 177.674 176.300 0.033 0.000 0.829 206 D CA 2.335 56.412 54.000 0.128 0.000 1.111 206 D CB -0.219 40.718 40.800 0.227 0.000 0.516 206 D HN 0.798 nan 8.370 nan 0.000 0.517 207 K N -0.099 120.226 120.400 -0.126 0.000 2.440 207 K HA 0.217 4.536 4.320 -0.001 0.000 0.206 207 K C -0.357 175.991 176.600 -0.419 0.000 1.025 207 K CA -0.184 55.920 56.287 -0.305 0.000 1.135 207 K CB 0.222 32.484 32.500 -0.396 0.000 0.856 207 K HN 0.374 nan 8.250 nan 0.000 0.502 208 Y N 0.941 121.292 120.300 0.086 0.000 2.487 208 Y HA 0.451 5.000 4.550 -0.001 0.000 0.337 208 Y C -0.162 175.742 175.900 0.006 0.000 1.076 208 Y CA -1.282 56.846 58.100 0.047 0.000 1.115 208 Y CB 1.660 40.174 38.460 0.091 0.000 1.235 208 Y HN -0.147 nan 8.280 nan 0.000 0.468 209 L N 3.077 124.364 121.223 0.107 0.000 2.322 209 L HA 0.701 5.040 4.340 -0.001 0.000 0.281 209 L C -1.038 175.797 176.870 -0.059 0.000 1.014 209 L CA -0.946 53.914 54.840 0.034 0.000 0.815 209 L CB 1.543 43.620 42.059 0.031 0.000 1.247 209 L HN 0.345 nan 8.230 nan 0.000 0.421 210 V N 3.816 123.685 119.914 -0.076 0.000 2.638 210 V HA 0.373 4.493 4.120 -0.001 0.000 0.306 210 V C -0.118 175.910 176.094 -0.111 0.000 1.052 210 V CA -0.631 61.569 62.300 -0.168 0.000 0.885 210 V CB 2.753 34.425 31.823 -0.251 0.000 0.999 210 V HN 0.398 nan 8.190 nan 0.000 0.424 211 V N 4.010 123.834 119.914 -0.150 0.000 2.546 211 V HA 0.326 4.445 4.120 -0.001 0.000 0.284 211 V C 0.401 176.305 176.094 -0.316 0.000 1.050 211 V CA 0.038 62.222 62.300 -0.194 0.000 0.981 211 V CB 1.192 32.897 31.823 -0.198 0.000 0.990 211 V HN 1.139 nan 8.190 nan 0.000 0.474 212 D N 3.774 123.948 120.400 -0.376 0.000 2.956 212 D HA -0.118 4.522 4.640 -0.001 0.000 0.240 212 D C -2.299 173.891 176.300 -0.184 0.000 1.141 212 D CA -0.037 53.715 54.000 -0.413 0.000 0.820 212 D CB -0.097 40.149 40.800 -0.923 0.000 0.988 212 D HN 0.403 nan 8.370 nan 0.000 0.417 213 P HA 0.141 nan 4.420 nan 0.000 0.271 213 P C 0.078 177.385 177.300 0.012 0.000 1.216 213 P CA -0.137 62.956 63.100 -0.011 0.000 0.776 213 P CB 0.764 32.481 31.700 0.028 0.000 0.881 214 D N 2.382 122.803 120.400 0.035 0.000 2.440 214 D HA 0.010 4.650 4.640 -0.001 0.000 0.269 214 D C 1.276 177.620 176.300 0.073 0.000 1.249 214 D CA -0.496 53.533 54.000 0.049 0.000 1.055 214 D CB -0.251 40.577 40.800 0.046 0.000 1.104 214 D HN 0.061 nan 8.370 nan 0.000 0.561 215 L N -0.071 121.201 121.223 0.081 0.000 2.017 215 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 215 L C 1.525 178.432 176.870 0.061 0.000 1.073 215 L CA 1.984 56.880 54.840 0.094 0.000 0.745 215 L CB -1.013 41.100 42.059 0.091 0.000 0.894 215 L HN 0.366 nan 8.230 nan 0.000 0.432 216 D N -0.591 119.837 120.400 0.046 0.000 2.117 216 D HA -0.176 4.463 4.640 -0.001 0.000 0.197 216 D C 2.154 178.476 176.300 0.037 0.000 0.987 216 D CA 1.251 55.268 54.000 0.028 0.000 0.829 216 D CB 0.017 40.825 40.800 0.014 0.000 0.961 216 D HN 0.443 nan 8.370 nan 0.000 0.460 217 E N 0.479 120.718 120.200 0.065 0.000 2.110 217 E HA -0.151 4.198 4.350 -0.001 0.000 0.193 217 E C 1.953 178.604 176.600 0.085 0.000 0.988 217 E CA 0.769 57.229 56.400 0.101 0.000 0.804 217 E CB 0.018 29.808 29.700 0.150 0.000 0.745 217 E HN 0.382 nan 8.360 nan 0.000 0.458 218 E N 0.125 120.370 120.200 0.074 0.000 2.150 218 E HA -0.128 4.221 4.350 -0.001 0.000 0.193 218 E C 2.077 178.707 176.600 0.050 0.000 0.985 218 E CA 1.236 57.678 56.400 0.070 0.000 0.814 218 E CB 0.057 29.812 29.700 0.091 0.000 0.752 218 E HN 0.217 nan 8.360 nan 0.000 0.466 219 S N 0.700 116.422 115.700 0.036 0.000 2.489 219 S HA -0.057 4.413 4.470 -0.001 0.000 0.228 219 S C 1.949 176.558 174.600 0.015 0.000 0.995 219 S CA 0.544 58.754 58.200 0.016 0.000 0.934 219 S CB -0.430 62.772 63.200 0.003 0.000 0.771 219 S HN 0.407 nan 8.310 nan 0.000 0.522 220 I N -1.095 119.489 120.570 0.024 0.000 4.139 220 I HA 0.379 4.548 4.170 -0.001 0.000 0.335 220 I C 0.763 176.905 176.117 0.043 0.000 1.327 220 I CA -0.800 60.512 61.300 0.020 0.000 1.112 220 I CB -0.148 37.850 38.000 -0.004 0.000 1.058 220 I HN 0.199 nan 8.210 nan 0.000 0.396 221 M N 0.675 120.311 119.600 0.059 0.000 2.245 221 M HA 0.226 4.706 4.480 -0.001 0.000 0.330 221 M C 0.069 176.401 176.300 0.053 0.000 1.098 221 M CA 0.419 55.764 55.300 0.074 0.000 1.172 221 M CB 0.610 33.256 32.600 0.077 0.000 1.467 221 M HN -0.087 nan 8.290 nan 0.000 0.454 222 D N 1.785 122.218 120.400 0.056 0.000 2.091 222 D HA 0.234 4.874 4.640 -0.001 0.000 0.199 222 D C 0.420 176.739 176.300 0.031 0.000 0.980 222 D CA 1.684 55.707 54.000 0.039 0.000 0.831 222 D CB 0.133 40.956 40.800 0.038 0.000 0.987 222 D HN 0.750 nan 8.370 nan 0.000 0.460 223 A N -0.664 122.178 122.820 0.036 0.000 2.586 223 A HA 0.563 4.883 4.320 -0.001 0.000 0.290 223 A C -1.359 176.243 177.584 0.029 0.000 1.086 223 A CA -0.801 51.251 52.037 0.025 0.000 0.665 223 A CB 1.547 20.556 19.000 0.015 0.000 1.279 223 A HN 0.055 nan 8.150 nan 0.000 0.423 224 K N 0.110 120.520 120.400 0.016 0.000 2.443 224 K HA 0.880 5.200 4.320 -0.001 0.000 0.251 224 K C -1.531 175.052 176.600 -0.028 0.000 0.972 224 K CA -0.639 55.655 56.287 0.012 0.000 0.833 224 K CB 2.292 34.804 32.500 0.020 0.000 1.317 224 K HN 0.854 nan 8.250 nan 0.000 0.441 225 I N 1.279 121.822 120.570 -0.045 0.000 2.569 225 I HA 0.306 4.476 4.170 -0.001 0.000 0.290 225 I C -1.569 174.393 176.117 -0.258 0.000 1.088 225 I CA -0.436 60.754 61.300 -0.184 0.000 1.047 225 I CB 2.361 40.240 38.000 -0.202 0.000 1.237 225 I HN 0.814 nan 8.210 nan 0.000 0.421 226 S N 6.872 122.351 115.700 -0.370 0.000 2.454 226 S HA 0.635 5.105 4.470 -0.001 0.000 0.306 226 S C -0.954 173.382 174.600 -0.440 0.000 1.100 226 S CA -0.383 57.674 58.200 -0.239 0.000 1.087 226 S CB 1.011 64.150 63.200 -0.101 0.000 1.019 226 S HN 0.378 nan 8.310 nan 0.000 0.480 227 F N 1.172 121.110 119.950 -0.020 0.000 2.495 227 F HA 0.505 5.031 4.527 -0.001 0.000 0.327 227 F C 0.672 176.331 175.800 -0.235 0.000 1.103 227 F CA -0.613 57.283 58.000 -0.172 0.000 0.949 227 F CB 1.792 40.682 39.000 -0.185 0.000 1.142 227 F HN 0.362 nan 8.300 nan 0.000 0.457 228 S N 2.460 118.051 115.700 -0.182 0.000 2.451 228 S HA 0.623 5.093 4.470 -0.001 0.000 0.301 228 S C -1.334 173.078 174.600 -0.315 0.000 1.116 228 S CA -0.601 57.519 58.200 -0.133 0.000 1.093 228 S CB 0.603 63.771 63.200 -0.053 0.000 1.017 228 S HN 0.425 nan 8.310 nan 0.000 0.482 229 Y N 0.756 121.093 120.300 0.063 0.000 2.499 229 Y HA 0.489 5.038 4.550 -0.001 0.000 0.347 229 Y C 0.994 176.877 175.900 -0.027 0.000 0.987 229 Y CA -0.965 57.144 58.100 0.015 0.000 1.044 229 Y CB 1.625 40.086 38.460 0.002 0.000 1.245 229 Y HN 0.630 nan 8.280 nan 0.000 0.461 230 T N -1.545 113.049 114.554 0.068 0.000 2.927 230 T HA 0.290 4.639 4.350 -0.001 0.000 0.281 230 T C -2.219 172.403 174.700 -0.128 0.000 0.998 230 T CA -2.259 59.749 62.100 -0.153 0.000 1.019 230 T CB 1.622 70.227 68.868 -0.438 0.000 1.061 230 T HN 0.288 nan 8.240 nan 0.000 0.518 231 P HA -0.115 nan 4.420 nan 0.000 0.217 231 P C 0.988 178.222 177.300 -0.109 0.000 1.148 231 P CA 1.186 64.216 63.100 -0.117 0.000 0.828 231 P CB -0.122 31.524 31.700 -0.090 0.000 0.783 232 D N -1.559 118.756 120.400 -0.141 0.000 2.363 232 D HA -0.055 4.585 4.640 -0.001 0.000 0.220 232 D C 0.528 176.793 176.300 -0.059 0.000 0.994 232 D CA 0.216 54.163 54.000 -0.088 0.000 0.890 232 D CB -0.567 40.182 40.800 -0.084 0.000 0.906 232 D HN -0.073 nan 8.370 nan 0.000 0.530 233 L N -1.051 120.148 121.223 -0.039 0.000 3.814 233 L HA -0.164 4.175 4.340 -0.001 0.000 0.408 233 L C -0.038 176.910 176.870 0.130 0.000 1.213 233 L CA 0.128 54.983 54.840 0.026 0.000 0.876 233 L CB -2.391 39.620 42.059 -0.081 0.000 2.047 233 L HN 0.220 nan 8.230 nan 0.000 0.737 234 K N 0.287 120.741 120.400 0.090 0.000 2.249 234 K HA 0.561 4.880 4.320 -0.001 0.000 0.280 234 K C 0.460 177.122 176.600 0.102 0.000 1.033 234 K CA -0.665 55.668 56.287 0.077 0.000 0.946 234 K CB 0.659 33.165 32.500 0.010 0.000 1.005 234 K HN 0.236 nan 8.250 nan 0.000 0.469 235 I N 3.971 124.569 120.570 0.046 0.000 2.496 235 I HA -0.035 4.134 4.170 -0.001 0.000 0.285 235 I C 0.703 176.778 176.117 -0.070 0.000 1.080 235 I CA -0.096 61.136 61.300 -0.113 0.000 1.404 235 I CB 1.221 39.180 38.000 -0.068 0.000 1.403 235 I HN 0.445 nan 8.210 nan 0.000 0.539 236 V N 4.709 124.559 119.914 -0.106 0.000 3.398 236 V HA 0.434 4.554 4.120 -0.001 0.000 0.298 236 V C 0.421 176.491 176.094 -0.039 0.000 1.496 236 V CA 0.341 62.617 62.300 -0.040 0.000 1.044 236 V CB 0.802 32.622 31.823 -0.005 0.000 0.880 236 V HN 0.952 nan 8.190 nan 0.000 0.443 237 G N 0.294 109.050 108.800 -0.073 0.000 2.633 237 G HA2 0.583 4.543 3.960 -0.001 0.000 0.299 237 G HA3 0.583 4.543 3.960 -0.001 0.000 0.299 237 G C -1.708 173.126 174.900 -0.109 0.000 1.501 237 G CA -0.438 44.621 45.100 -0.069 0.000 0.887 237 G HN 0.016 nan 8.290 nan 0.000 0.561 238 I N 0.319 120.815 120.570 -0.124 0.000 2.619 238 I HA 0.584 4.754 4.170 -0.001 0.000 0.292 238 I C -0.693 175.304 176.117 -0.200 0.000 1.100 238 I CA -0.855 60.303 61.300 -0.236 0.000 1.043 238 I CB 2.698 40.560 38.000 -0.229 0.000 1.239 238 I HN 0.470 nan 8.210 nan 0.000 0.420 239 Q N 5.543 125.194 119.800 -0.250 0.000 2.269 239 Q HA 0.316 4.656 4.340 -0.001 0.000 0.263 239 Q C -1.235 174.658 176.000 -0.179 0.000 0.983 239 Q CA -0.676 55.030 55.803 -0.163 0.000 0.777 239 Q CB 1.852 30.526 28.738 -0.108 0.000 1.273 239 Q HN 0.508 nan 8.270 nan 0.000 0.440 240 K N 2.045 122.362 120.400 -0.138 0.000 2.270 240 K HA 0.563 4.883 4.320 -0.001 0.000 0.276 240 K C -0.930 175.633 176.600 -0.061 0.000 1.023 240 K CA -0.025 56.200 56.287 -0.102 0.000 0.955 240 K CB 1.015 33.472 32.500 -0.073 0.000 0.975 240 K HN 0.610 nan 8.250 nan 0.000 0.471 241 S N 0.820 116.494 115.700 -0.043 0.000 2.569 241 S HA 0.807 5.276 4.470 -0.001 0.000 0.280 241 S C -1.273 173.325 174.600 -0.005 0.000 1.111 241 S CA 0.211 58.399 58.200 -0.019 0.000 0.887 241 S CB 1.671 64.864 63.200 -0.012 0.000 1.095 241 S HN 1.052 nan 8.310 nan 0.000 0.476 242 G N 2.154 110.955 108.800 0.003 0.000 2.539 242 G HA2 -0.057 3.903 3.960 -0.001 0.000 0.686 242 G HA3 -0.057 3.903 3.960 -0.001 0.000 0.686 242 G C -0.281 174.622 174.900 0.005 0.000 1.258 242 G CA -0.614 44.492 45.100 0.009 0.000 0.846 242 G HN 0.644 nan 8.290 nan 0.000 0.647 243 K N -0.083 120.321 120.400 0.007 0.000 2.504 243 K HA 0.161 4.481 4.320 -0.001 0.000 0.195 243 K C 1.592 178.195 176.600 0.006 0.000 1.036 243 K CA 0.894 57.183 56.287 0.005 0.000 0.984 243 K CB 0.208 32.710 32.500 0.004 0.000 0.788 243 K HN 0.763 nan 8.250 nan 0.000 0.488 244 G N 0.369 109.174 108.800 0.009 0.000 2.705 244 G HA2 0.341 4.301 3.960 -0.001 0.000 0.299 244 G HA3 0.341 4.301 3.960 -0.001 0.000 0.299 244 G C -0.491 174.414 174.900 0.009 0.000 1.315 244 G CA -0.570 44.536 45.100 0.010 0.000 1.045 244 G HN 0.152 nan 8.290 nan 0.000 0.517 245 S N -1.664 114.042 115.700 0.010 0.000 2.786 245 S HA 0.844 5.313 4.470 -0.001 0.000 0.307 245 S C -0.361 174.248 174.600 0.013 0.000 1.121 245 S CA -0.689 57.516 58.200 0.009 0.000 0.975 245 S CB 1.833 65.037 63.200 0.007 0.000 1.220 245 S HN 0.654 nan 8.310 nan 0.000 0.550 246 M N 1.735 121.343 119.600 0.014 0.000 2.413 246 M HA 0.367 4.847 4.480 -0.001 0.000 0.287 246 M C -0.642 175.669 176.300 0.018 0.000 1.186 246 M CA -0.371 54.941 55.300 0.020 0.000 0.927 246 M CB 2.394 35.009 32.600 0.026 0.000 1.715 246 M HN 1.077 nan 8.290 nan 0.000 0.478 247 S N 2.656 118.367 115.700 0.018 0.000 2.645 247 S HA 0.411 4.881 4.470 -0.001 0.000 0.266 247 S C 0.986 175.600 174.600 0.023 0.000 1.258 247 S CA -0.710 57.499 58.200 0.015 0.000 0.990 247 S CB 0.707 63.912 63.200 0.008 0.000 0.967 247 S HN 0.791 nan 8.310 nan 0.000 0.556 248 L N 0.715 121.951 121.223 0.020 0.000 1.989 248 L HA -0.195 4.144 4.340 -0.001 0.000 0.211 248 L C 3.044 179.932 176.870 0.030 0.000 1.071 248 L CA 1.777 56.633 54.840 0.026 0.000 0.749 248 L CB -0.728 41.342 42.059 0.018 0.000 0.890 248 L HN 0.768 nan 8.230 nan 0.000 0.431 249 Q N -0.549 119.263 119.800 0.020 0.000 2.224 249 Q HA -0.177 4.163 4.340 -0.001 0.000 0.203 249 Q C 1.785 177.799 176.000 0.023 0.000 0.970 249 Q CA 1.030 56.843 55.803 0.017 0.000 0.865 249 Q CB -0.015 28.727 28.738 0.006 0.000 0.922 249 Q HN 0.466 nan 8.270 nan 0.000 0.445 250 D N 0.733 121.149 120.400 0.027 0.000 2.104 250 D HA -0.153 4.487 4.640 -0.001 0.000 0.194 250 D C 1.761 178.103 176.300 0.070 0.000 0.994 250 D CA 1.080 55.103 54.000 0.038 0.000 0.830 250 D CB -0.099 40.722 40.800 0.037 0.000 0.959 250 D HN 0.249 nan 8.370 nan 0.000 0.452 251 I N 0.874 121.496 120.570 0.086 0.000 2.252 251 I HA -0.224 3.945 4.170 -0.001 0.000 0.245 251 I C 2.196 178.393 176.117 0.133 0.000 1.102 251 I CA 0.904 62.294 61.300 0.150 0.000 1.385 251 I CB -0.108 37.972 38.000 0.134 0.000 1.064 251 I HN -0.071 nan 8.210 nan 0.000 0.414 252 D N 0.829 121.271 120.400 0.070 0.000 2.103 252 D HA -0.244 4.395 4.640 -0.001 0.000 0.190 252 D C 2.170 178.470 176.300 0.000 0.000 0.997 252 D CA 1.773 55.792 54.000 0.031 0.000 0.833 252 D CB -0.067 40.745 40.800 0.019 0.000 0.961 252 D HN 0.371 nan 8.370 nan 0.000 0.447 253 Q N -0.237 119.568 119.800 0.009 0.000 2.119 253 Q HA -0.067 4.273 4.340 -0.001 0.000 0.201 253 Q C 2.250 178.240 176.000 -0.015 0.000 0.972 253 Q CA 1.326 57.124 55.803 -0.007 0.000 0.847 253 Q CB -0.133 28.607 28.738 0.003 0.000 0.903 253 Q HN 0.313 nan 8.270 nan 0.000 0.433 254 A N 1.475 124.314 122.820 0.032 0.000 1.883 254 A HA -0.281 4.039 4.320 -0.001 0.000 0.217 254 A C 1.967 179.476 177.584 -0.124 0.000 1.186 254 A CA 1.944 54.027 52.037 0.076 0.000 0.624 254 A CB -0.563 18.594 19.000 0.262 0.000 0.822 254 A HN 0.447 nan 8.150 nan 0.000 0.444 255 E N 0.485 120.465 120.200 -0.366 0.000 2.072 255 E HA -0.175 4.174 4.350 -0.001 0.000 0.191 255 E C 1.731 178.107 176.600 -0.375 0.000 0.985 255 E CA 1.633 57.502 56.400 -0.884 0.000 0.801 255 E CB -0.538 28.678 29.700 -0.807 0.000 0.750 255 E HN 0.524 nan 8.360 nan 0.000 0.452 256 N N -0.015 118.564 118.700 -0.200 0.000 2.036 256 N HA -0.149 4.590 4.740 -0.001 0.000 0.195 256 N C 1.699 177.133 175.510 -0.127 0.000 1.037 256 N CA 2.446 55.417 53.050 -0.132 0.000 0.855 256 N CB -0.612 37.827 38.487 -0.081 0.000 1.033 256 N HN 0.357 nan 8.380 nan 0.000 0.423 257 T N 1.419 115.914 114.554 -0.098 0.000 2.652 257 T HA -0.108 4.242 4.350 -0.001 0.000 0.267 257 T C 2.018 176.681 174.700 -0.062 0.000 1.039 257 T CA 1.631 63.694 62.100 -0.062 0.000 1.153 257 T CB -0.565 68.287 68.868 -0.027 0.000 0.863 257 T HN 0.374 nan 8.240 nan 0.000 0.428 258 A N 1.640 124.424 122.820 -0.061 0.000 1.917 258 A HA -0.225 4.095 4.320 -0.001 0.000 0.219 258 A C 2.308 179.826 177.584 -0.109 0.000 1.182 258 A CA 2.276 54.333 52.037 0.033 0.000 0.633 258 A CB -0.688 18.370 19.000 0.097 0.000 0.819 258 A HN 0.466 nan 8.150 nan 0.000 0.448 259 R N 0.135 120.455 120.500 -0.300 0.000 2.066 259 R HA -0.119 4.221 4.340 -0.001 0.000 0.232 259 R C 2.410 178.476 176.300 -0.391 0.000 1.131 259 R CA 1.982 57.701 56.100 -0.635 0.000 0.955 259 R CB -0.313 29.709 30.300 -0.463 0.000 0.851 259 R HN 0.642 nan 8.270 nan 0.000 0.432 260 S N -1.215 114.356 115.700 -0.215 0.000 2.481 260 S HA -0.042 4.427 4.470 -0.001 0.000 0.231 260 S C 1.637 176.178 174.600 -0.098 0.000 0.996 260 S CA 1.208 59.323 58.200 -0.142 0.000 0.942 260 S CB 0.021 63.163 63.200 -0.096 0.000 0.768 260 S HN 0.315 nan 8.310 nan 0.000 0.520 261 T N 2.553 117.066 114.554 -0.068 0.000 2.851 261 T HA 0.209 4.559 4.350 -0.001 0.000 0.262 261 T C 2.269 176.955 174.700 -0.023 0.000 1.043 261 T CA 1.044 63.154 62.100 0.017 0.000 1.140 261 T CB -0.730 68.217 68.868 0.132 0.000 0.872 261 T HN 0.591 nan 8.240 nan 0.000 0.446 262 A N 1.481 124.240 122.820 -0.103 0.000 1.917 262 A HA -0.125 4.195 4.320 -0.001 0.000 0.219 262 A C 2.550 180.059 177.584 -0.125 0.000 1.182 262 A CA 1.731 53.691 52.037 -0.128 0.000 0.633 262 A CB -1.231 17.563 19.000 -0.343 0.000 0.819 262 A HN 0.363 nan 8.150 nan 0.000 0.448 263 V N 0.056 119.883 119.914 -0.145 0.000 2.255 263 V HA -0.346 3.773 4.120 -0.001 0.000 0.247 263 V C 2.436 178.482 176.094 -0.079 0.000 1.051 263 V CA 2.559 64.794 62.300 -0.109 0.000 1.018 263 V CB -0.882 30.878 31.823 -0.105 0.000 0.641 263 V HN 0.591 nan 8.190 nan 0.000 0.445 264 K N -0.215 120.145 120.400 -0.067 0.000 2.032 264 K HA -0.192 4.127 4.320 -0.001 0.000 0.209 264 K C 2.118 178.673 176.600 -0.075 0.000 1.048 264 K CA 1.598 57.853 56.287 -0.053 0.000 0.927 264 K CB -0.473 32.011 32.500 -0.027 0.000 0.712 264 K HN 0.258 nan 8.250 nan 0.000 0.441 265 L N 1.251 122.407 121.223 -0.112 0.000 2.093 265 L HA -0.106 4.233 4.340 -0.001 0.000 0.208 265 L C 1.885 178.685 176.870 -0.117 0.000 1.085 265 L CA 1.399 56.131 54.840 -0.180 0.000 0.755 265 L CB -0.226 41.645 42.059 -0.315 0.000 0.904 265 L HN 0.139 nan 8.230 nan 0.000 0.435 266 L N -0.855 120.317 121.223 -0.085 0.000 2.046 266 L HA -0.217 4.123 4.340 -0.001 0.000 0.208 266 L C 2.509 179.344 176.870 -0.058 0.000 1.077 266 L CA 1.416 56.219 54.840 -0.061 0.000 0.747 266 L CB -0.526 41.503 42.059 -0.051 0.000 0.896 266 L HN 0.325 nan 8.230 nan 0.000 0.432 267 E N -0.307 119.858 120.200 -0.058 0.000 2.058 267 E HA -0.293 4.056 4.350 -0.001 0.000 0.194 267 E C 2.080 178.651 176.600 -0.048 0.000 0.997 267 E CA 1.430 57.799 56.400 -0.052 0.000 0.801 267 E CB -0.069 29.601 29.700 -0.050 0.000 0.746 267 E HN 0.477 nan 8.360 nan 0.000 0.450 268 E N 0.514 120.691 120.200 -0.038 0.000 2.072 268 E HA -0.185 4.164 4.350 -0.001 0.000 0.191 268 E C 2.180 178.829 176.600 0.081 0.000 0.985 268 E CA 0.421 56.821 56.400 -0.002 0.000 0.801 268 E CB 0.033 29.739 29.700 0.011 0.000 0.750 268 E HN 0.060 nan 8.360 nan 0.000 0.452 269 L N 1.645 122.888 121.223 0.034 0.000 2.042 269 L HA -0.214 4.126 4.340 -0.001 0.000 0.210 269 L C 1.912 178.779 176.870 -0.006 0.000 1.076 269 L CA 1.923 56.779 54.840 0.026 0.000 0.749 269 L CB -0.257 41.773 42.059 -0.049 0.000 0.893 269 L HN -0.046 nan 8.230 nan 0.000 0.432 270 K N -0.623 119.743 120.400 -0.056 0.000 2.057 270 K HA -0.184 4.135 4.320 -0.001 0.000 0.207 270 K C 2.163 178.717 176.600 -0.077 0.000 1.049 270 K CA 1.578 57.809 56.287 -0.094 0.000 0.931 270 K CB -0.154 32.294 32.500 -0.086 0.000 0.714 270 K HN 0.286 nan 8.250 nan 0.000 0.440 271 K N -0.040 120.313 120.400 -0.079 0.000 2.063 271 K HA -0.191 4.129 4.320 -0.001 0.000 0.208 271 K C 1.979 178.491 176.600 -0.147 0.000 1.048 271 K CA 1.705 57.914 56.287 -0.129 0.000 0.928 271 K CB -0.171 32.216 32.500 -0.187 0.000 0.713 271 K HN 0.283 nan 8.250 nan 0.000 0.442 272 H N -0.012 119.020 119.070 -0.064 0.000 2.389 272 H HA -0.013 4.543 4.556 -0.001 0.000 0.299 272 H C 1.653 176.947 175.328 -0.057 0.000 1.081 272 H CA 1.205 57.221 56.048 -0.053 0.000 1.345 272 H CB 0.115 29.845 29.762 -0.053 0.000 1.393 272 H HN 0.053 nan 8.280 nan 0.000 0.520 273 L N -0.858 120.379 121.223 0.024 0.000 2.492 273 L HA 0.144 4.484 4.340 -0.001 0.000 0.223 273 L C 1.072 177.915 176.870 -0.045 0.000 1.132 273 L CA 0.430 55.243 54.840 -0.046 0.000 0.850 273 L CB -0.044 41.892 42.059 -0.205 0.000 0.966 273 L HN 0.477 nan 8.230 nan 0.000 0.454 274 G N 1.378 110.151 108.800 -0.045 0.000 2.289 274 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.280 274 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.280 274 G C 0.363 175.232 174.900 -0.051 0.000 1.089 274 G CA 0.154 45.230 45.100 -0.040 0.000 0.939 274 G HN 0.274 nan 8.290 nan 0.000 0.499 275 I N 0.000 120.523 120.570 -0.078 0.000 2.984 275 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 275 I CA 0.000 61.245 61.300 -0.092 0.000 1.566 275 I CB 0.000 37.971 38.000 -0.049 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494