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 2f8v_1_C DATA FIRST_RESID 4 DATA SEQUENCE QAPTFTQPLQ SVVVLEGSTA TFEAHISGFP VPEVSWFRDG QVISTSTLPG DATA SEQUENCE VQISFSDGRA KLTIPAVTKA NSGRYSLKAT NGSGQATSTA ELLVKAETAP DATA SEQUENCE PNFVQRLQSM TVRQGSQVRL QVRVTGIPTP VVKFYRDGAE IQSSLDFQIS DATA SEQUENCE QEGDLYSLLI AEAYPEDSGT YSVNATNSVG RATSTAELLV Q 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.033 176.000 0.055 0.000 1.003 4 Q CA 0.000 55.850 55.803 0.079 0.000 1.022 4 Q CB 0.000 28.785 28.738 0.079 0.000 1.108 5 A N 4.538 127.371 122.820 0.022 0.000 2.448 5 A HA 0.535 4.855 4.320 -0.000 0.000 0.239 5 A C -2.322 175.245 177.584 -0.029 0.000 1.080 5 A CA -0.634 51.400 52.037 -0.006 0.000 0.779 5 A CB -0.248 18.745 19.000 -0.012 0.000 1.026 5 A HN 0.497 nan 8.150 nan 0.000 0.499 6 P HA 0.329 nan 4.420 nan 0.000 0.271 6 P C -0.354 176.844 177.300 -0.170 0.000 1.216 6 P CA 0.256 63.272 63.100 -0.141 0.000 0.776 6 P CB 1.013 32.592 31.700 -0.202 0.000 0.881 7 T N 2.420 116.853 114.554 -0.202 0.000 2.993 7 T HA 0.536 4.886 4.350 -0.000 0.000 0.312 7 T C -1.359 173.230 174.700 -0.185 0.000 1.115 7 T CA -0.642 61.369 62.100 -0.149 0.000 1.027 7 T CB 0.162 69.014 68.868 -0.027 0.000 1.116 7 T HN -0.023 nan 8.240 nan 0.000 0.464 8 F N 3.370 123.322 119.950 0.003 0.000 2.445 8 F HA 0.264 4.791 4.527 -0.000 0.000 0.359 8 F C 2.177 178.003 175.800 0.044 0.000 1.101 8 F CA -0.298 57.714 58.000 0.020 0.000 1.177 8 F CB 1.435 40.437 39.000 0.003 0.000 1.110 8 F HN 0.743 nan 8.300 nan 0.000 0.522 9 T N -0.809 113.886 114.554 0.236 0.000 3.067 9 T HA -0.043 4.307 4.350 -0.000 0.000 0.261 9 T C 0.348 175.136 174.700 0.146 0.000 1.110 9 T CA 0.221 62.410 62.100 0.149 0.000 1.113 9 T CB -0.102 68.823 68.868 0.096 0.000 0.917 9 T HN 0.636 nan 8.240 nan 0.000 0.499 10 Q N 0.767 120.722 119.800 0.257 0.000 2.567 10 Q HA 0.402 4.742 4.340 -0.000 0.000 0.233 10 Q C -3.447 172.678 176.000 0.208 0.000 0.833 10 Q CA -1.690 54.248 55.803 0.226 0.000 0.844 10 Q CB 2.006 30.926 28.738 0.303 0.000 1.423 10 Q HN 0.034 nan 8.270 nan 0.000 0.442 11 P HA 0.120 nan 4.420 nan 0.000 0.275 11 P C -0.302 176.940 177.300 -0.096 0.000 1.266 11 P CA -0.399 62.582 63.100 -0.199 0.000 0.793 11 P CB 0.676 32.228 31.700 -0.247 0.000 1.074 12 L N 0.416 121.534 121.223 -0.176 0.000 2.483 12 L HA 0.060 4.400 4.340 -0.000 0.000 0.275 12 L C 0.912 177.826 176.870 0.074 0.000 1.220 12 L CA 0.565 55.418 54.840 0.022 0.000 0.833 12 L CB -0.287 41.765 42.059 -0.012 0.000 1.102 12 L HN 0.366 nan 8.230 nan 0.000 0.490 13 Q N 0.727 120.632 119.800 0.176 0.000 2.342 13 Q HA 0.335 4.675 4.340 -0.000 0.000 0.267 13 Q C -0.691 175.425 176.000 0.193 0.000 1.038 13 Q CA -0.659 55.222 55.803 0.131 0.000 0.832 13 Q CB 2.419 31.206 28.738 0.080 0.000 1.323 13 Q HN 0.636 nan 8.270 nan 0.000 0.448 14 S N 0.449 116.232 115.700 0.138 0.000 2.572 14 S HA 0.246 4.716 4.470 -0.000 0.000 0.267 14 S C -0.432 174.185 174.600 0.029 0.000 1.361 14 S CA -0.296 57.990 58.200 0.142 0.000 1.009 14 S CB 0.593 63.848 63.200 0.091 0.000 0.888 14 S HN 0.363 nan 8.310 nan 0.000 0.553 15 V N 2.152 122.047 119.914 -0.031 0.000 2.808 15 V HA 0.474 4.593 4.120 -0.000 0.000 0.308 15 V C -0.795 175.240 176.094 -0.099 0.000 1.099 15 V CA -0.570 61.638 62.300 -0.153 0.000 0.920 15 V CB 2.244 33.811 31.823 -0.427 0.000 1.014 15 V HN 0.618 nan 8.190 nan 0.000 0.425 16 V N 4.885 124.750 119.914 -0.083 0.000 2.680 16 V HA 0.838 4.958 4.120 -0.000 0.000 0.309 16 V C -0.634 175.419 176.094 -0.069 0.000 1.052 16 V CA -0.428 61.838 62.300 -0.056 0.000 0.908 16 V CB 2.113 33.919 31.823 -0.028 0.000 1.001 16 V HN 0.642 nan 8.190 nan 0.000 0.431 17 V N 5.082 124.960 119.914 -0.059 0.000 3.225 17 V HA 0.490 4.610 4.120 -0.000 0.000 0.293 17 V C -1.258 174.812 176.094 -0.040 0.000 1.405 17 V CA -0.725 61.539 62.300 -0.059 0.000 1.038 17 V CB 2.616 34.386 31.823 -0.089 0.000 1.123 17 V HN 0.756 nan 8.190 nan 0.000 0.447 18 L N 2.879 124.081 121.223 -0.035 0.000 2.410 18 L HA 0.455 4.795 4.340 -0.000 0.000 0.273 18 L C 0.646 177.502 176.870 -0.023 0.000 1.152 18 L CA 0.165 54.991 54.840 -0.024 0.000 0.855 18 L CB 0.275 42.322 42.059 -0.022 0.000 1.129 18 L HN 0.749 nan 8.230 nan 0.000 0.463 19 E N 2.707 122.899 120.200 -0.014 0.000 2.568 19 E HA 0.103 4.453 4.350 -0.000 0.000 0.262 19 E C 1.183 177.775 176.600 -0.013 0.000 0.961 19 E CA 0.903 57.297 56.400 -0.010 0.000 0.945 19 E CB 0.273 29.971 29.700 -0.003 0.000 0.924 19 E HN 0.835 nan 8.360 nan 0.000 0.467 20 G N 2.874 111.666 108.800 -0.013 0.000 2.176 20 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.253 20 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.253 20 G C 0.126 175.013 174.900 -0.020 0.000 0.979 20 G CA 0.278 45.370 45.100 -0.013 0.000 0.641 20 G HN 0.596 nan 8.290 nan 0.000 0.530 21 S N -0.657 115.027 115.700 -0.028 0.000 2.748 21 S HA 0.756 5.226 4.470 -0.000 0.000 0.299 21 S C 0.197 174.768 174.600 -0.048 0.000 1.119 21 S CA -0.084 58.094 58.200 -0.036 0.000 0.997 21 S CB 1.378 64.554 63.200 -0.040 0.000 1.223 21 S HN 0.371 nan 8.310 nan 0.000 0.541 22 T N 1.924 116.444 114.554 -0.057 0.000 2.806 22 T HA 0.631 4.981 4.350 -0.000 0.000 0.290 22 T C -0.157 174.479 174.700 -0.106 0.000 0.966 22 T CA -0.327 61.729 62.100 -0.073 0.000 1.060 22 T CB 0.870 69.699 68.868 -0.064 0.000 0.927 22 T HN 0.695 nan 8.240 nan 0.000 0.485 23 A N 2.881 125.618 122.820 -0.138 0.000 2.340 23 A HA 0.796 5.116 4.320 -0.000 0.000 0.331 23 A C -0.012 177.420 177.584 -0.254 0.000 1.140 23 A CA -0.701 51.202 52.037 -0.223 0.000 0.801 23 A CB 1.207 20.048 19.000 -0.264 0.000 1.234 23 A HN 0.687 nan 8.150 nan 0.000 0.469 24 T N 1.809 116.160 114.554 -0.338 0.000 3.031 24 T HA 0.505 4.855 4.350 -0.000 0.000 0.305 24 T C -1.216 173.281 174.700 -0.339 0.000 0.985 24 T CA 0.059 62.002 62.100 -0.262 0.000 1.008 24 T CB 0.109 68.889 68.868 -0.146 0.000 1.005 24 T HN 0.388 nan 8.240 nan 0.000 0.444 25 F N 2.924 122.817 119.950 -0.094 0.000 2.450 25 F HA 0.636 5.163 4.527 -0.000 0.000 0.332 25 F C 0.752 176.613 175.800 0.101 0.000 1.093 25 F CA -0.646 57.367 58.000 0.021 0.000 1.003 25 F CB 1.481 40.543 39.000 0.102 0.000 1.151 25 F HN 0.561 nan 8.300 nan 0.000 0.474 26 E N 1.995 122.419 120.200 0.373 0.000 2.407 26 E HA 0.840 5.190 4.350 -0.000 0.000 0.279 26 E C -2.083 174.651 176.600 0.223 0.000 1.012 26 E CA -1.237 55.341 56.400 0.297 0.000 0.800 26 E CB 2.069 31.853 29.700 0.139 0.000 1.276 26 E HN 0.709 nan 8.360 nan 0.000 0.452 27 A N 1.274 124.185 122.820 0.150 0.000 2.610 27 A HA 0.624 4.944 4.320 -0.000 0.000 0.291 27 A C -1.971 175.613 177.584 0.000 0.000 1.086 27 A CA -0.826 51.286 52.037 0.126 0.000 0.677 27 A CB 1.323 20.432 19.000 0.182 0.000 1.278 27 A HN 0.678 nan 8.150 nan 0.000 0.414 28 H N -0.039 119.166 119.070 0.225 0.000 2.511 28 H HA 0.667 5.223 4.556 -0.000 0.000 0.328 28 H C -0.713 174.719 175.328 0.173 0.000 1.044 28 H CA -0.138 56.028 56.048 0.197 0.000 1.212 28 H CB 1.198 31.053 29.762 0.155 0.000 1.428 28 H HN 0.498 nan 8.280 nan 0.000 0.483 29 I N 2.736 123.422 120.570 0.192 0.000 2.406 29 I HA 0.296 4.466 4.170 -0.000 0.000 0.290 29 I C -0.061 176.105 176.117 0.083 0.000 0.999 29 I CA -0.687 60.611 61.300 -0.003 0.000 1.124 29 I CB 1.619 39.466 38.000 -0.255 0.000 1.289 29 I HN 0.586 nan 8.210 nan 0.000 0.441 30 S N 3.905 119.624 115.700 0.032 0.000 2.722 30 S HA 1.002 5.472 4.470 -0.000 0.000 0.292 30 S C 0.028 174.652 174.600 0.041 0.000 1.135 30 S CA -0.497 57.743 58.200 0.067 0.000 1.003 30 S CB 2.320 65.556 63.200 0.059 0.000 1.067 30 S HN 1.120 nan 8.310 nan 0.000 0.546 31 G N -0.584 108.270 108.800 0.090 0.000 2.369 31 G HA2 0.375 4.335 3.960 -0.000 0.000 0.295 31 G HA3 0.375 4.335 3.960 -0.000 0.000 0.295 31 G C -1.989 173.052 174.900 0.235 0.000 1.298 31 G CA -0.804 44.360 45.100 0.107 0.000 0.940 31 G HN 1.198 nan 8.290 nan 0.000 0.536 32 F N 0.755 120.707 119.950 0.004 0.000 2.683 32 F HA 0.558 5.085 4.527 -0.000 0.000 0.333 32 F C -2.475 173.327 175.800 0.003 0.000 1.160 32 F CA -0.828 57.177 58.000 0.008 0.000 1.099 32 F CB 1.963 40.967 39.000 0.007 0.000 1.344 32 F HN 0.499 nan 8.300 nan 0.000 0.534 33 P HA 0.190 nan 4.420 nan 0.000 0.274 33 P C -0.742 176.442 177.300 -0.193 0.000 1.260 33 P CA -0.399 62.347 63.100 -0.590 0.000 0.793 33 P CB 0.640 32.069 31.700 -0.450 0.000 1.048 34 V N 0.570 120.408 119.914 -0.127 0.000 2.540 34 V HA 0.159 4.279 4.120 -0.000 0.000 0.297 34 V C -2.193 173.934 176.094 0.055 0.000 1.024 34 V CA -1.301 61.024 62.300 0.042 0.000 1.105 34 V CB -0.707 31.164 31.823 0.081 0.000 0.938 34 V HN 0.428 nan 8.190 nan 0.000 0.482 35 P HA 0.080 nan 4.420 nan 0.000 0.269 35 P C -0.570 176.744 177.300 0.023 0.000 1.211 35 P CA 0.059 63.153 63.100 -0.010 0.000 0.781 35 P CB 0.309 31.940 31.700 -0.116 0.000 0.877 36 E N 1.542 121.731 120.200 -0.019 0.000 2.105 36 E HA 0.290 4.640 4.350 -0.000 0.000 0.285 36 E C -0.736 175.836 176.600 -0.048 0.000 1.055 36 E CA -0.757 55.641 56.400 -0.002 0.000 0.843 36 E CB 0.447 30.146 29.700 -0.003 0.000 1.067 36 E HN 0.257 nan 8.360 nan 0.000 0.398 37 V N 1.952 121.838 119.914 -0.046 0.000 2.630 37 V HA 0.816 4.936 4.120 -0.000 0.000 0.305 37 V C -0.498 175.560 176.094 -0.059 0.000 1.046 37 V CA -0.439 61.780 62.300 -0.136 0.000 0.934 37 V CB 1.389 33.051 31.823 -0.268 0.000 1.003 37 V HN 0.687 nan 8.190 nan 0.000 0.451 38 S N 2.225 117.846 115.700 -0.132 0.000 2.542 38 S HA 0.655 5.125 4.470 -0.000 0.000 0.276 38 S C -1.710 172.772 174.600 -0.196 0.000 1.148 38 S CA -0.732 57.410 58.200 -0.096 0.000 0.886 38 S CB 0.822 63.920 63.200 -0.170 0.000 1.109 38 S HN 0.866 nan 8.310 nan 0.000 0.458 39 W N 1.910 123.112 121.300 -0.165 0.000 2.391 39 W HA 0.729 5.389 4.660 -0.000 0.000 0.311 39 W C -0.859 175.536 176.519 -0.208 0.000 1.087 39 W CA -0.806 56.501 57.345 -0.064 0.000 1.209 39 W CB 0.555 30.017 29.460 0.003 0.000 1.273 39 W HN 0.544 nan 8.180 nan 0.000 0.482 40 F N 2.047 122.055 119.950 0.095 0.000 2.507 40 F HA 0.600 5.127 4.527 -0.000 0.000 0.327 40 F C 0.372 176.106 175.800 -0.110 0.000 1.068 40 F CA -1.456 56.540 58.000 -0.006 0.000 0.965 40 F CB 1.653 40.623 39.000 -0.051 0.000 1.192 40 F HN 0.104 nan 8.300 nan 0.000 0.476 41 R N 1.514 122.011 120.500 -0.004 0.000 2.476 41 R HA 0.255 4.595 4.340 -0.000 0.000 0.305 41 R C -1.354 174.855 176.300 -0.151 0.000 0.965 41 R CA -0.476 55.453 56.100 -0.285 0.000 0.867 41 R CB 0.813 30.859 30.300 -0.423 0.000 1.176 41 R HN 0.746 nan 8.270 nan 0.000 0.447 42 D N 3.641 123.943 120.400 -0.164 0.000 2.697 42 D HA -0.193 4.447 4.640 -0.000 0.000 0.235 42 D C 0.892 177.171 176.300 -0.034 0.000 1.167 42 D CA 1.950 55.900 54.000 -0.083 0.000 0.656 42 D CB -0.931 39.826 40.800 -0.072 0.000 1.025 42 D HN 1.068 nan 8.370 nan 0.000 0.419 43 G N -0.897 107.891 108.800 -0.020 0.000 2.377 43 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.250 43 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.250 43 G C 0.227 175.190 174.900 0.106 0.000 1.039 43 G CA 0.479 45.580 45.100 0.001 0.000 0.625 43 G HN 0.423 nan 8.290 nan 0.000 0.526 44 Q N 0.773 120.630 119.800 0.096 0.000 2.256 44 Q HA 0.629 4.969 4.340 -0.000 0.000 0.254 44 Q C 0.661 176.738 176.000 0.127 0.000 0.916 44 Q CA -0.535 55.334 55.803 0.110 0.000 0.932 44 Q CB 1.829 30.589 28.738 0.035 0.000 1.207 44 Q HN 0.439 nan 8.270 nan 0.000 0.426 45 V N 3.247 123.206 119.914 0.075 0.000 3.367 45 V HA 0.004 4.124 4.120 -0.000 0.000 0.304 45 V C 0.258 176.272 176.094 -0.133 0.000 1.131 45 V CA 0.300 62.467 62.300 -0.221 0.000 1.233 45 V CB 0.464 32.108 31.823 -0.298 0.000 1.021 45 V HN 0.686 nan 8.190 nan 0.000 0.497 46 I N 4.602 125.075 120.570 -0.162 0.000 2.437 46 I HA 0.568 4.738 4.170 -0.000 0.000 0.298 46 I C -0.058 176.034 176.117 -0.042 0.000 0.984 46 I CA 0.285 61.557 61.300 -0.047 0.000 1.214 46 I CB 1.770 39.793 38.000 0.038 0.000 1.365 46 I HN 0.887 nan 8.210 nan 0.000 0.469 47 S N 1.505 117.192 115.700 -0.020 0.000 2.595 47 S HA 0.151 4.621 4.470 -0.000 0.000 0.270 47 S C 0.493 175.088 174.600 -0.009 0.000 1.145 47 S CA -0.080 58.109 58.200 -0.018 0.000 0.825 47 S CB 1.270 64.457 63.200 -0.023 0.000 1.107 47 S HN 0.742 nan 8.310 nan 0.000 0.461 48 T N -0.128 114.420 114.554 -0.009 0.000 2.849 48 T HA -0.103 4.247 4.350 -0.000 0.000 0.270 48 T C 1.755 176.454 174.700 -0.002 0.000 1.066 48 T CA 2.007 64.104 62.100 -0.006 0.000 1.130 48 T CB -1.123 67.741 68.868 -0.006 0.000 0.864 48 T HN 0.926 nan 8.240 nan 0.000 0.481 49 S N 1.607 117.305 115.700 -0.003 0.000 2.395 49 S HA -0.060 4.409 4.470 -0.000 0.000 0.225 49 S C 2.344 176.946 174.600 0.003 0.000 1.027 49 S CA 1.143 59.343 58.200 -0.000 0.000 0.965 49 S CB -0.988 62.211 63.200 -0.001 0.000 0.812 49 S HN 0.791 nan 8.310 nan 0.000 0.482 50 T N -0.470 114.086 114.554 0.003 0.000 3.054 50 T HA 0.279 4.629 4.350 -0.000 0.000 0.259 50 T C 0.616 175.327 174.700 0.018 0.000 1.092 50 T CA 0.195 62.300 62.100 0.008 0.000 1.121 50 T CB -0.294 68.576 68.868 0.003 0.000 0.912 50 T HN 0.328 nan 8.240 nan 0.000 0.489 51 L N 1.862 123.097 121.223 0.019 0.000 2.511 51 L HA 0.409 4.749 4.340 -0.000 0.000 0.252 51 L C -2.823 174.057 176.870 0.016 0.000 1.542 51 L CA -2.012 52.846 54.840 0.031 0.000 0.822 51 L CB 1.746 43.839 42.059 0.056 0.000 1.050 51 L HN 0.012 nan 8.230 nan 0.000 0.516 52 P HA 0.110 nan 4.420 nan 0.000 0.261 52 P C 0.923 178.223 177.300 -0.000 0.000 1.183 52 P CA 1.058 64.160 63.100 0.003 0.000 0.761 52 P CB 0.952 32.654 31.700 0.004 0.000 0.785 53 G N 1.539 110.335 108.800 -0.007 0.000 2.313 53 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.215 53 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.215 53 G C 0.283 175.169 174.900 -0.023 0.000 1.023 53 G CA -0.020 45.073 45.100 -0.013 0.000 0.626 53 G HN 0.653 nan 8.290 nan 0.000 0.503 54 V N -0.561 119.340 119.914 -0.022 0.000 3.531 54 V HA 0.386 4.506 4.120 -0.000 0.000 0.289 54 V C 0.267 176.325 176.094 -0.061 0.000 1.253 54 V CA 1.360 63.634 62.300 -0.043 0.000 1.362 54 V CB 0.881 32.679 31.823 -0.041 0.000 1.054 54 V HN 1.008 nan 8.190 nan 0.000 0.514 55 Q N 1.013 120.756 119.800 -0.095 0.000 2.268 55 Q HA 0.702 5.042 4.340 -0.000 0.000 0.266 55 Q C -1.554 174.359 176.000 -0.146 0.000 1.006 55 Q CA -0.649 55.099 55.803 -0.091 0.000 0.824 55 Q CB 1.955 30.652 28.738 -0.068 0.000 1.306 55 Q HN 0.845 nan 8.270 nan 0.000 0.424 56 I N 1.544 122.041 120.570 -0.122 0.000 2.957 56 I HA 0.725 4.895 4.170 -0.000 0.000 0.310 56 I C -0.644 175.463 176.117 -0.015 0.000 1.063 56 I CA -1.016 60.193 61.300 -0.153 0.000 1.033 56 I CB 2.341 40.239 38.000 -0.169 0.000 1.230 56 I HN 0.747 nan 8.210 nan 0.000 0.447 57 S N 2.481 118.224 115.700 0.072 0.000 2.579 57 S HA 0.558 5.027 4.470 -0.000 0.000 0.290 57 S C -1.463 173.325 174.600 0.312 0.000 1.123 57 S CA -0.726 57.563 58.200 0.149 0.000 0.894 57 S CB 1.658 64.906 63.200 0.080 0.000 1.095 57 S HN 0.566 nan 8.310 nan 0.000 0.450 58 F N 2.985 123.005 119.950 0.116 0.000 2.612 58 F HA 0.759 5.285 4.527 -0.000 0.000 0.332 58 F C -0.777 175.067 175.800 0.073 0.000 1.167 58 F CA -0.419 57.653 58.000 0.120 0.000 0.970 58 F CB 1.572 40.656 39.000 0.139 0.000 1.234 58 F HN 1.008 nan 8.300 nan 0.000 0.453 59 S N 3.809 119.361 115.700 -0.247 0.000 2.540 59 S HA 0.427 4.897 4.470 -0.000 0.000 0.275 59 S C -1.083 173.361 174.600 -0.259 0.000 1.123 59 S CA -0.909 57.079 58.200 -0.355 0.000 0.907 59 S CB 1.967 65.090 63.200 -0.128 0.000 1.081 59 S HN 0.612 nan 8.310 nan 0.000 0.476 60 D N 1.402 121.641 120.400 -0.268 0.000 2.735 60 D HA -0.183 4.457 4.640 -0.000 0.000 0.235 60 D C 1.208 177.524 176.300 0.028 0.000 1.175 60 D CA 1.576 55.520 54.000 -0.093 0.000 0.683 60 D CB -1.475 39.314 40.800 -0.020 0.000 1.008 60 D HN 1.672 nan 8.370 nan 0.000 0.416 61 G N 0.182 109.022 108.800 0.066 0.000 2.196 61 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.268 61 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.268 61 G C 0.399 175.597 174.900 0.497 0.000 0.975 61 G CA 0.558 45.904 45.100 0.410 0.000 0.648 61 G HN 0.483 nan 8.290 nan 0.000 0.538 62 R N 0.649 121.383 120.500 0.390 0.000 2.265 62 R HA 0.719 5.059 4.340 -0.000 0.000 0.328 62 R C -0.174 176.407 176.300 0.469 0.000 0.969 62 R CA 0.343 56.591 56.100 0.247 0.000 0.832 62 R CB 0.856 31.207 30.300 0.085 0.000 1.139 62 R HN 0.629 nan 8.270 nan 0.000 0.457 63 A N 4.389 127.432 122.820 0.371 0.000 2.330 63 A HA 0.604 4.924 4.320 -0.000 0.000 0.327 63 A C -0.837 177.025 177.584 0.463 0.000 1.155 63 A CA -0.677 51.632 52.037 0.453 0.000 0.803 63 A CB 1.073 20.200 19.000 0.212 0.000 1.208 63 A HN 0.692 nan 8.150 nan 0.000 0.477 64 K N 2.186 122.833 120.400 0.413 0.000 2.501 64 K HA 0.670 4.990 4.320 -0.000 0.000 0.252 64 K C -2.257 174.173 176.600 -0.284 0.000 0.934 64 K CA -0.542 55.833 56.287 0.147 0.000 0.797 64 K CB 1.726 34.271 32.500 0.075 0.000 1.270 64 K HN 0.672 nan 8.250 nan 0.000 0.431 65 L N 3.343 124.235 121.223 -0.552 0.000 2.376 65 L HA 0.528 4.868 4.340 -0.000 0.000 0.275 65 L C -1.442 175.258 176.870 -0.283 0.000 0.987 65 L CA -0.333 54.088 54.840 -0.698 0.000 0.828 65 L CB 2.248 43.540 42.059 -1.278 0.000 1.249 65 L HN 0.777 nan 8.230 nan 0.000 0.409 66 T N 5.836 120.261 114.554 -0.215 0.000 2.812 66 T HA 0.553 4.903 4.350 -0.000 0.000 0.282 66 T C -0.280 174.352 174.700 -0.113 0.000 0.990 66 T CA -0.252 61.764 62.100 -0.141 0.000 0.960 66 T CB 1.291 70.096 68.868 -0.106 0.000 0.948 66 T HN 0.341 nan 8.240 nan 0.000 0.438 67 I N 5.369 125.878 120.570 -0.103 0.000 2.377 67 I HA 0.291 4.460 4.170 -0.000 0.000 0.293 67 I C -1.687 174.395 176.117 -0.060 0.000 0.987 67 I CA -2.660 58.600 61.300 -0.066 0.000 1.185 67 I CB 2.142 40.113 38.000 -0.049 0.000 1.341 67 I HN 0.385 nan 8.210 nan 0.000 0.455 68 P HA -0.073 nan 4.420 nan 0.000 0.202 68 P C -0.138 177.143 177.300 -0.033 0.000 1.189 68 P CA 0.732 63.811 63.100 -0.035 0.000 0.921 68 P CB 0.279 31.964 31.700 -0.025 0.000 0.756 69 A N 0.016 122.823 122.820 -0.022 0.000 2.328 69 A HA 0.499 4.819 4.320 -0.000 0.000 0.318 69 A C -0.033 177.543 177.584 -0.013 0.000 1.347 69 A CA -0.690 51.336 52.037 -0.019 0.000 0.842 69 A CB -0.062 18.930 19.000 -0.013 0.000 1.148 69 A HN 0.071 nan 8.150 nan 0.000 0.499 70 V N 1.331 121.233 119.914 -0.019 0.000 3.096 70 V HA 0.714 4.833 4.120 -0.000 0.000 0.306 70 V C 0.428 176.525 176.094 0.004 0.000 1.088 70 V CA 0.495 62.791 62.300 -0.007 0.000 1.129 70 V CB 0.888 32.698 31.823 -0.022 0.000 1.014 70 V HN 1.168 nan 8.190 nan 0.000 0.486 71 T N 0.181 114.746 114.554 0.019 0.000 2.906 71 T HA 0.450 4.800 4.350 -0.000 0.000 0.295 71 T C 0.670 175.389 174.700 0.031 0.000 1.061 71 T CA -0.832 61.280 62.100 0.020 0.000 1.000 71 T CB 1.895 70.776 68.868 0.020 0.000 1.103 71 T HN 0.709 nan 8.240 nan 0.000 0.486 72 K N 1.425 121.841 120.400 0.026 0.000 2.127 72 K HA -0.239 4.081 4.320 -0.000 0.000 0.212 72 K C 2.372 178.998 176.600 0.045 0.000 1.050 72 K CA 1.867 58.173 56.287 0.032 0.000 0.929 72 K CB -1.163 31.352 32.500 0.024 0.000 0.715 72 K HN 0.819 nan 8.250 nan 0.000 0.457 73 A N 1.673 124.518 122.820 0.042 0.000 2.024 73 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 73 A C 1.762 179.391 177.584 0.074 0.000 1.164 73 A CA 1.766 53.832 52.037 0.049 0.000 0.643 73 A CB -0.733 18.291 19.000 0.039 0.000 0.806 73 A HN 0.523 nan 8.150 nan 0.000 0.451 74 N N 0.192 118.947 118.700 0.091 0.000 2.512 74 N HA -0.010 4.730 4.740 -0.000 0.000 0.183 74 N C 0.011 175.656 175.510 0.224 0.000 1.073 74 N CA 0.152 53.293 53.050 0.153 0.000 0.911 74 N CB -0.018 38.548 38.487 0.132 0.000 0.964 74 N HN 0.308 nan 8.380 nan 0.000 0.447 75 S N 0.094 115.889 115.700 0.159 0.000 2.560 75 S HA 0.426 4.896 4.470 -0.000 0.000 0.284 75 S C 0.812 175.532 174.600 0.200 0.000 1.327 75 S CA -0.006 58.300 58.200 0.176 0.000 1.055 75 S CB 1.261 64.524 63.200 0.105 0.000 0.868 75 S HN 0.522 nan 8.310 nan 0.000 0.506 76 G N 2.091 111.042 108.800 0.253 0.000 2.373 76 G HA2 0.249 4.209 3.960 -0.000 0.000 0.250 76 G HA3 0.249 4.209 3.960 -0.000 0.000 0.250 76 G C -1.785 173.259 174.900 0.241 0.000 1.304 76 G CA -1.105 44.101 45.100 0.177 0.000 0.948 76 G HN 0.604 nan 8.290 nan 0.000 0.474 77 R N -0.459 120.088 120.500 0.078 0.000 2.393 77 R HA 0.610 4.950 4.340 -0.000 0.000 0.310 77 R C -1.559 174.688 176.300 -0.089 0.000 0.968 77 R CA -0.472 55.673 56.100 0.075 0.000 0.867 77 R CB 1.464 31.766 30.300 0.004 0.000 1.124 77 R HN 0.435 nan 8.270 nan 0.000 0.450 78 Y N 0.402 120.632 120.300 -0.117 0.000 2.328 78 Y HA 0.347 4.897 4.550 -0.000 0.000 0.336 78 Y C -0.065 175.705 175.900 -0.217 0.000 0.960 78 Y CA -0.512 57.456 58.100 -0.221 0.000 1.134 78 Y CB 2.285 40.361 38.460 -0.640 0.000 1.166 78 Y HN 0.466 nan 8.280 nan 0.000 0.464 79 S N 4.373 120.077 115.700 0.007 0.000 2.482 79 S HA 0.558 5.028 4.470 -0.000 0.000 0.303 79 S C -1.199 173.384 174.600 -0.029 0.000 1.091 79 S CA -0.798 57.376 58.200 -0.043 0.000 1.057 79 S CB 1.286 64.445 63.200 -0.069 0.000 1.031 79 S HN 0.586 nan 8.310 nan 0.000 0.485 80 L N 3.339 124.440 121.223 -0.203 0.000 2.298 80 L HA 0.550 4.890 4.340 -0.000 0.000 0.284 80 L C -0.612 176.197 176.870 -0.101 0.000 1.013 80 L CA -0.453 54.147 54.840 -0.401 0.000 0.824 80 L CB 1.145 42.795 42.059 -0.680 0.000 1.221 80 L HN 0.592 nan 8.230 nan 0.000 0.418 81 K N 3.838 124.208 120.400 -0.050 0.000 2.164 81 K HA 0.784 5.104 4.320 -0.000 0.000 0.258 81 K C -1.120 175.427 176.600 -0.089 0.000 0.951 81 K CA -0.456 55.836 56.287 0.007 0.000 0.844 81 K CB 1.898 34.459 32.500 0.103 0.000 1.099 81 K HN 0.673 nan 8.250 nan 0.000 0.435 82 A N 2.242 124.982 122.820 -0.132 0.000 2.381 82 A HA 0.505 4.825 4.320 -0.000 0.000 0.299 82 A C -0.722 176.774 177.584 -0.145 0.000 1.049 82 A CA -0.669 51.244 52.037 -0.206 0.000 0.715 82 A CB 1.267 20.037 19.000 -0.383 0.000 1.222 82 A HN 0.773 nan 8.150 nan 0.000 0.428 83 T N -0.058 114.438 114.554 -0.096 0.000 2.907 83 T HA 0.890 5.240 4.350 -0.000 0.000 0.290 83 T C -0.502 174.164 174.700 -0.058 0.000 1.066 83 T CA -0.385 61.676 62.100 -0.066 0.000 1.012 83 T CB 1.875 70.722 68.868 -0.035 0.000 1.184 83 T HN 1.584 nan 8.240 nan 0.000 0.522 84 N N -1.249 117.423 118.700 -0.047 0.000 3.373 84 N HA 0.308 5.048 4.740 -0.000 0.000 0.275 84 N C 1.160 176.649 175.510 -0.034 0.000 1.489 84 N CA -0.245 52.779 53.050 -0.044 0.000 0.872 84 N CB 0.161 38.617 38.487 -0.052 0.000 1.555 84 N HN 0.835 nan 8.380 nan 0.000 0.500 85 G N -0.127 108.652 108.800 -0.034 0.000 2.440 85 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 85 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 85 G C 0.887 175.778 174.900 -0.015 0.000 1.154 85 G CA 1.480 46.566 45.100 -0.023 0.000 0.767 85 G HN 0.547 nan 8.290 nan 0.000 0.552 86 S N -0.371 115.322 115.700 -0.012 0.000 2.496 86 S HA 0.419 4.889 4.470 -0.000 0.000 0.224 86 S C 0.952 175.544 174.600 -0.012 0.000 0.996 86 S CA 0.709 58.906 58.200 -0.005 0.000 0.927 86 S CB 0.221 63.426 63.200 0.008 0.000 0.774 86 S HN 0.926 nan 8.310 nan 0.000 0.524 87 G N 0.387 109.174 108.800 -0.022 0.000 2.336 87 G HA2 0.457 4.417 3.960 -0.000 0.000 0.286 87 G HA3 0.457 4.417 3.960 -0.000 0.000 0.286 87 G C -2.159 172.715 174.900 -0.043 0.000 1.269 87 G CA -0.681 44.402 45.100 -0.028 0.000 0.873 87 G HN 0.287 nan 8.290 nan 0.000 0.494 88 Q N -1.393 118.378 119.800 -0.048 0.000 2.534 88 Q HA 0.791 5.131 4.340 -0.000 0.000 0.290 88 Q C -1.126 174.834 176.000 -0.066 0.000 0.991 88 Q CA -0.801 54.962 55.803 -0.066 0.000 0.783 88 Q CB 2.089 30.797 28.738 -0.050 0.000 1.470 88 Q HN 2.074 nan 8.270 nan 0.000 0.406 89 A N 0.625 123.394 122.820 -0.085 0.000 2.572 89 A HA 0.829 5.149 4.320 -0.000 0.000 0.295 89 A C -1.232 176.430 177.584 0.129 0.000 1.072 89 A CA -0.564 51.466 52.037 -0.011 0.000 0.691 89 A CB 2.453 21.360 19.000 -0.156 0.000 1.291 89 A HN 0.603 nan 8.150 nan 0.000 0.404 90 T N 1.242 115.957 114.554 0.268 0.000 2.928 90 T HA 0.578 4.927 4.350 -0.000 0.000 0.296 90 T C -0.690 174.032 174.700 0.037 0.000 1.000 90 T CA -0.309 61.892 62.100 0.169 0.000 0.989 90 T CB 1.443 70.299 68.868 -0.019 0.000 1.005 90 T HN 0.809 nan 8.240 nan 0.000 0.442 91 S N 2.457 118.015 115.700 -0.237 0.000 2.478 91 S HA 0.702 5.172 4.470 -0.000 0.000 0.312 91 S C -0.390 174.025 174.600 -0.308 0.000 1.094 91 S CA -0.440 57.431 58.200 -0.549 0.000 1.081 91 S CB 0.587 63.014 63.200 -1.287 0.000 1.007 91 S HN 0.670 nan 8.310 nan 0.000 0.475 92 T N 3.617 118.046 114.554 -0.208 0.000 2.885 92 T HA 0.898 5.248 4.350 -0.000 0.000 0.285 92 T C -0.340 174.314 174.700 -0.076 0.000 1.019 92 T CA -0.497 61.526 62.100 -0.128 0.000 1.010 92 T CB 1.629 70.442 68.868 -0.091 0.000 1.022 92 T HN 0.923 nan 8.240 nan 0.000 0.466 93 A N 1.862 124.665 122.820 -0.028 0.000 2.557 93 A HA 0.787 5.107 4.320 -0.000 0.000 0.292 93 A C -1.769 175.928 177.584 0.189 0.000 1.139 93 A CA -0.954 51.135 52.037 0.087 0.000 0.665 93 A CB 1.332 20.442 19.000 0.183 0.000 1.285 93 A HN 0.714 nan 8.150 nan 0.000 0.433 94 E N -0.220 120.151 120.200 0.286 0.000 2.248 94 E HA 0.478 4.828 4.350 -0.000 0.000 0.267 94 E C -1.761 175.047 176.600 0.347 0.000 0.877 94 E CA -0.827 55.757 56.400 0.306 0.000 0.759 94 E CB 2.573 32.377 29.700 0.173 0.000 1.182 94 E HN 0.493 nan 8.360 nan 0.000 0.418 95 L N 3.835 125.285 121.223 0.378 0.000 2.282 95 L HA 0.476 4.815 4.340 -0.000 0.000 0.288 95 L C -1.599 175.348 176.870 0.129 0.000 1.033 95 L CA -0.668 54.279 54.840 0.179 0.000 0.807 95 L CB 1.044 43.176 42.059 0.122 0.000 1.209 95 L HN 0.461 nan 8.230 nan 0.000 0.423 96 L N 6.314 127.567 121.223 0.050 0.000 2.372 96 L HA 0.597 4.937 4.340 -0.000 0.000 0.274 96 L C -1.226 175.652 176.870 0.014 0.000 0.988 96 L CA -0.287 54.580 54.840 0.044 0.000 0.833 96 L CB 1.883 43.965 42.059 0.037 0.000 1.236 96 L HN 0.413 nan 8.230 nan 0.000 0.410 97 V N 5.808 125.736 119.914 0.023 0.000 2.364 97 V HA 0.473 4.593 4.120 -0.000 0.000 0.272 97 V C 0.170 176.269 176.094 0.008 0.000 1.036 97 V CA -0.727 61.578 62.300 0.008 0.000 0.880 97 V CB 0.971 32.804 31.823 0.017 0.000 0.991 97 V HN 0.609 nan 8.190 nan 0.000 0.460 98 K N 3.153 123.553 120.400 -0.001 0.000 2.098 98 K HA 0.754 5.074 4.320 -0.000 0.000 0.258 98 K C 0.035 176.634 176.600 -0.001 0.000 0.973 98 K CA -0.328 55.959 56.287 0.001 0.000 0.898 98 K CB 2.193 34.691 32.500 -0.003 0.000 1.057 98 K HN 0.695 nan 8.250 nan 0.000 0.447 99 A N 1.485 124.306 122.820 0.002 0.000 2.310 99 A HA 0.180 4.500 4.320 -0.000 0.000 0.299 99 A C 0.046 177.629 177.584 -0.001 0.000 1.147 99 A CA -0.461 51.576 52.037 0.001 0.000 0.818 99 A CB 0.289 19.291 19.000 0.003 0.000 1.096 99 A HN 0.754 nan 8.150 nan 0.000 0.495 100 E N 0.831 121.029 120.200 -0.003 0.000 2.452 100 E HA 0.254 4.604 4.350 -0.000 0.000 0.261 100 E C -0.048 176.551 176.600 -0.002 0.000 0.987 100 E CA 0.761 57.159 56.400 -0.004 0.000 0.926 100 E CB 0.363 30.061 29.700 -0.004 0.000 0.934 100 E HN 0.742 nan 8.360 nan 0.000 0.452 101 T N 0.332 114.885 114.554 -0.002 0.000 2.900 101 T HA 0.770 5.120 4.350 -0.000 0.000 0.303 101 T C -1.062 173.637 174.700 -0.003 0.000 1.142 101 T CA -0.808 61.291 62.100 -0.002 0.000 1.007 101 T CB 1.836 70.703 68.868 -0.001 0.000 1.156 101 T HN 0.485 nan 8.240 nan 0.000 0.490 102 A N 2.248 125.065 122.820 -0.004 0.000 2.488 102 A HA 0.811 5.131 4.320 -0.000 0.000 0.295 102 A C -3.281 174.300 177.584 -0.006 0.000 1.045 102 A CA -1.671 50.364 52.037 -0.004 0.000 0.703 102 A CB 1.131 20.128 19.000 -0.005 0.000 1.271 102 A HN 0.641 nan 8.150 nan 0.000 0.400 103 P HA 0.304 nan 4.420 nan 0.000 0.269 103 P C -2.530 174.763 177.300 -0.013 0.000 1.215 103 P CA -0.659 62.439 63.100 -0.003 0.000 0.780 103 P CB -0.296 31.408 31.700 0.006 0.000 0.898 104 P HA 0.003 nan 4.420 nan 0.000 0.264 104 P C -0.447 176.829 177.300 -0.039 0.000 1.179 104 P CA 0.797 63.857 63.100 -0.066 0.000 0.763 104 P CB 0.152 31.809 31.700 -0.071 0.000 0.806 105 N N 1.829 120.478 118.700 -0.086 0.000 2.310 105 N HA 0.380 5.120 4.740 -0.000 0.000 0.292 105 N C -1.747 173.714 175.510 -0.082 0.000 1.049 105 N CA -0.593 52.452 53.050 -0.010 0.000 0.849 105 N CB 0.631 39.124 38.487 0.011 0.000 1.532 105 N HN 0.036 nan 8.380 nan 0.000 0.479 106 F N 3.158 123.103 119.950 -0.008 0.000 2.404 106 F HA 0.218 4.745 4.527 -0.000 0.000 0.359 106 F C 1.447 177.255 175.800 0.012 0.000 1.134 106 F CA -0.471 57.528 58.000 -0.002 0.000 1.160 106 F CB 0.828 39.821 39.000 -0.012 0.000 1.186 106 F HN 0.340 nan 8.300 nan 0.000 0.526 107 V N 1.850 121.836 119.914 0.119 0.000 2.719 107 V HA -0.098 4.022 4.120 -0.000 0.000 0.252 107 V C 0.659 176.820 176.094 0.112 0.000 1.065 107 V CA 1.114 63.470 62.300 0.093 0.000 1.086 107 V CB -0.390 31.465 31.823 0.054 0.000 0.700 107 V HN 0.676 nan 8.190 nan 0.000 0.467 108 Q N 0.971 120.863 119.800 0.152 0.000 2.290 108 Q HA 0.358 4.698 4.340 -0.000 0.000 0.269 108 Q C -0.760 175.367 176.000 0.212 0.000 1.016 108 Q CA -0.609 55.281 55.803 0.145 0.000 0.754 108 Q CB 1.541 30.350 28.738 0.118 0.000 1.247 108 Q HN 0.446 nan 8.270 nan 0.000 0.451 109 R N 1.996 122.582 120.500 0.142 0.000 2.549 109 R HA 0.358 4.698 4.340 -0.000 0.000 0.267 109 R C 0.015 176.350 176.300 0.059 0.000 1.045 109 R CA -0.921 55.226 56.100 0.078 0.000 1.115 109 R CB 0.458 30.738 30.300 -0.034 0.000 1.121 109 R HN 0.427 nan 8.270 nan 0.000 0.543 110 L N 1.498 122.730 121.223 0.015 0.000 2.483 110 L HA -0.038 4.302 4.340 -0.000 0.000 0.277 110 L C 0.005 176.887 176.870 0.021 0.000 1.248 110 L CA 1.159 56.025 54.840 0.043 0.000 0.825 110 L CB 0.210 42.290 42.059 0.035 0.000 1.096 110 L HN 0.440 nan 8.230 nan 0.000 0.512 111 Q N 1.880 121.696 119.800 0.027 0.000 2.274 111 Q HA 0.299 4.639 4.340 -0.000 0.000 0.268 111 Q C -0.825 175.177 176.000 0.003 0.000 1.015 111 Q CA -0.534 55.276 55.803 0.012 0.000 0.775 111 Q CB 1.713 30.459 28.738 0.013 0.000 1.256 111 Q HN 0.622 nan 8.270 nan 0.000 0.442 112 S N 3.874 119.576 115.700 0.003 0.000 2.546 112 S HA 0.238 4.708 4.470 -0.000 0.000 0.290 112 S C 0.349 174.943 174.600 -0.010 0.000 1.290 112 S CA 0.412 58.612 58.200 0.001 0.000 1.069 112 S CB -0.064 63.140 63.200 0.007 0.000 0.846 112 S HN 0.460 nan 8.310 nan 0.000 0.495 113 M N 1.481 121.067 119.600 -0.022 0.000 2.433 113 M HA 0.510 4.990 4.480 -0.000 0.000 0.290 113 M C -1.198 175.085 176.300 -0.029 0.000 1.173 113 M CA -0.771 54.512 55.300 -0.028 0.000 0.905 113 M CB 2.079 34.655 32.600 -0.040 0.000 1.692 113 M HN 0.235 nan 8.290 nan 0.000 0.462 114 T N 3.021 117.562 114.554 -0.022 0.000 2.771 114 T HA 0.689 5.039 4.350 -0.000 0.000 0.281 114 T C 0.072 174.755 174.700 -0.029 0.000 0.982 114 T CA -0.587 61.501 62.100 -0.019 0.000 0.978 114 T CB 1.488 70.351 68.868 -0.009 0.000 0.930 114 T HN 0.678 nan 8.240 nan 0.000 0.447 115 V N 1.192 121.084 119.914 -0.037 0.000 3.105 115 V HA 0.764 4.884 4.120 -0.000 0.000 0.311 115 V C -0.971 175.092 176.094 -0.051 0.000 1.282 115 V CA -1.503 60.769 62.300 -0.048 0.000 1.065 115 V CB 1.777 33.560 31.823 -0.066 0.000 1.136 115 V HN 0.527 nan 8.190 nan 0.000 0.469 116 R N 1.393 121.854 120.500 -0.065 0.000 2.346 116 R HA 0.410 4.750 4.340 -0.000 0.000 0.311 116 R C -0.160 176.072 176.300 -0.113 0.000 0.983 116 R CA -0.418 55.640 56.100 -0.070 0.000 0.880 116 R CB 1.315 31.578 30.300 -0.062 0.000 1.100 116 R HN 1.009 nan 8.270 nan 0.000 0.453 117 Q N 0.537 120.267 119.800 -0.118 0.000 2.431 117 Q HA -0.065 4.275 4.340 -0.000 0.000 0.349 117 Q C 0.696 176.530 176.000 -0.276 0.000 1.119 117 Q CA 1.858 57.531 55.803 -0.217 0.000 1.065 117 Q CB 0.195 28.857 28.738 -0.126 0.000 1.149 117 Q HN 0.890 nan 8.270 nan 0.000 0.403 118 G N 2.461 110.976 108.800 -0.475 0.000 2.179 118 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 118 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 118 G C -0.028 174.740 174.900 -0.220 0.000 0.977 118 G CA 0.193 45.085 45.100 -0.348 0.000 0.641 118 G HN 0.676 nan 8.290 nan 0.000 0.533 119 S N -0.148 115.430 115.700 -0.204 0.000 2.603 119 S HA 0.484 4.954 4.470 -0.000 0.000 0.268 119 S C 0.299 174.809 174.600 -0.149 0.000 1.317 119 S CA -0.071 58.042 58.200 -0.145 0.000 1.012 119 S CB 1.613 64.740 63.200 -0.121 0.000 0.926 119 S HN 0.614 nan 8.310 nan 0.000 0.539 120 Q N 1.844 121.573 119.800 -0.118 0.000 2.296 120 Q HA 0.480 4.820 4.340 -0.000 0.000 0.257 120 Q C -1.356 174.574 176.000 -0.117 0.000 0.942 120 Q CA -0.388 55.344 55.803 -0.118 0.000 0.939 120 Q CB 0.528 29.212 28.738 -0.090 0.000 1.198 120 Q HN 0.452 nan 8.270 nan 0.000 0.429 121 V N 4.431 124.260 119.914 -0.142 0.000 2.769 121 V HA 0.601 4.721 4.120 -0.000 0.000 0.312 121 V C -0.379 175.637 176.094 -0.129 0.000 1.058 121 V CA -0.875 61.344 62.300 -0.135 0.000 0.952 121 V CB 1.982 33.709 31.823 -0.160 0.000 1.019 121 V HN 0.814 nan 8.190 nan 0.000 0.445 122 R N 2.943 123.384 120.500 -0.099 0.000 2.797 122 R HA 0.453 4.793 4.340 -0.000 0.000 0.274 122 R C -1.788 174.491 176.300 -0.035 0.000 1.652 122 R CA -0.494 55.564 56.100 -0.071 0.000 1.175 122 R CB 0.823 31.094 30.300 -0.050 0.000 1.283 122 R HN 0.700 nan 8.270 nan 0.000 0.513 123 L N 5.210 126.418 121.223 -0.025 0.000 2.315 123 L HA 0.310 4.650 4.340 -0.000 0.000 0.283 123 L C 0.137 177.098 176.870 0.152 0.000 1.089 123 L CA -0.169 54.702 54.840 0.051 0.000 0.833 123 L CB 1.062 43.161 42.059 0.066 0.000 1.170 123 L HN 0.514 nan 8.230 nan 0.000 0.442 124 Q N 3.303 123.195 119.800 0.153 0.000 2.394 124 Q HA 0.810 5.150 4.340 -0.000 0.000 0.273 124 Q C -0.905 175.229 176.000 0.223 0.000 1.089 124 Q CA -1.039 54.892 55.803 0.213 0.000 0.812 124 Q CB 2.821 31.648 28.738 0.149 0.000 1.353 124 Q HN 0.419 nan 8.270 nan 0.000 0.438 125 V N -1.222 118.865 119.914 0.288 0.000 3.155 125 V HA 0.760 4.880 4.120 -0.000 0.000 0.313 125 V C -0.906 175.339 176.094 0.253 0.000 1.162 125 V CA -1.207 61.264 62.300 0.284 0.000 1.048 125 V CB 2.202 34.247 31.823 0.371 0.000 1.092 125 V HN 0.907 nan 8.190 nan 0.000 0.447 126 R N 0.434 121.053 120.500 0.200 0.000 2.514 126 R HA 0.814 5.154 4.340 -0.000 0.000 0.296 126 R C -2.076 174.223 176.300 -0.001 0.000 1.012 126 R CA -0.383 55.797 56.100 0.134 0.000 0.897 126 R CB 2.220 32.581 30.300 0.103 0.000 1.184 126 R HN 0.781 nan 8.270 nan 0.000 0.440 127 V N 2.801 122.692 119.914 -0.038 0.000 2.638 127 V HA 0.492 4.612 4.120 -0.000 0.000 0.306 127 V C -0.126 175.907 176.094 -0.101 0.000 1.052 127 V CA -0.745 61.391 62.300 -0.273 0.000 0.885 127 V CB 2.121 33.606 31.823 -0.564 0.000 0.999 127 V HN 0.947 nan 8.190 nan 0.000 0.424 128 T N 0.465 114.947 114.554 -0.120 0.000 2.932 128 T HA 0.979 5.329 4.350 -0.000 0.000 0.289 128 T C -0.110 174.550 174.700 -0.066 0.000 1.039 128 T CA -0.419 61.650 62.100 -0.052 0.000 1.024 128 T CB 2.159 71.011 68.868 -0.026 0.000 1.090 128 T HN 1.548 nan 8.240 nan 0.000 0.496 129 G N 0.165 108.945 108.800 -0.034 0.000 2.404 129 G HA2 0.504 4.464 3.960 -0.000 0.000 0.298 129 G HA3 0.504 4.464 3.960 -0.000 0.000 0.298 129 G C -1.968 172.924 174.900 -0.013 0.000 1.577 129 G CA -0.944 44.138 45.100 -0.030 0.000 0.847 129 G HN 0.923 nan 8.290 nan 0.000 0.598 130 I N 1.896 122.461 120.570 -0.010 0.000 2.529 130 I HA 0.307 4.477 4.170 -0.000 0.000 0.284 130 I C -2.445 173.670 176.117 -0.003 0.000 1.088 130 I CA -1.971 59.327 61.300 -0.004 0.000 1.062 130 I CB 3.073 41.072 38.000 -0.003 0.000 1.218 130 I HN 0.209 nan 8.210 nan 0.000 0.442 131 P HA 0.099 nan 4.420 nan 0.000 0.271 131 P C -0.331 176.970 177.300 0.001 0.000 1.244 131 P CA -0.231 62.870 63.100 0.002 0.000 0.793 131 P CB 0.304 32.006 31.700 0.004 0.000 0.984 132 T N 2.785 117.344 114.554 0.008 0.000 2.792 132 T HA 0.124 4.474 4.350 -0.000 0.000 0.286 132 T C -1.997 172.708 174.700 0.009 0.000 0.970 132 T CA -0.404 61.706 62.100 0.016 0.000 1.187 132 T CB -1.033 67.855 68.868 0.033 0.000 0.915 132 T HN 0.328 nan 8.240 nan 0.000 0.529 133 P HA 0.156 nan 4.420 nan 0.000 0.268 133 P C -0.610 176.668 177.300 -0.037 0.000 1.208 133 P CA -0.437 62.633 63.100 -0.050 0.000 0.777 133 P CB 0.448 32.074 31.700 -0.123 0.000 0.875 134 V N 3.578 123.469 119.914 -0.039 0.000 2.383 134 V HA 0.186 4.306 4.120 -0.000 0.000 0.275 134 V C 0.186 176.229 176.094 -0.085 0.000 1.036 134 V CA -0.317 61.969 62.300 -0.024 0.000 0.889 134 V CB 1.428 33.254 31.823 0.005 0.000 0.985 134 V HN 0.215 nan 8.190 nan 0.000 0.459 135 V N 6.092 125.923 119.914 -0.139 0.000 2.459 135 V HA 0.553 4.673 4.120 -0.000 0.000 0.295 135 V C -0.069 175.954 176.094 -0.118 0.000 1.029 135 V CA -0.821 61.316 62.300 -0.271 0.000 0.874 135 V CB 1.727 33.099 31.823 -0.752 0.000 0.985 135 V HN 0.839 nan 8.190 nan 0.000 0.438 136 K N 3.279 123.613 120.400 -0.109 0.000 2.435 136 K HA 0.708 5.028 4.320 -0.000 0.000 0.251 136 K C -1.574 174.930 176.600 -0.160 0.000 0.954 136 K CA -0.540 55.716 56.287 -0.053 0.000 0.820 136 K CB 2.457 34.927 32.500 -0.050 0.000 1.292 136 K HN 0.416 nan 8.250 nan 0.000 0.436 137 F N 1.122 120.974 119.950 -0.164 0.000 2.458 137 F HA 0.493 5.020 4.527 -0.000 0.000 0.330 137 F C -0.527 175.067 175.800 -0.344 0.000 1.082 137 F CA -0.348 57.613 58.000 -0.065 0.000 0.995 137 F CB 1.056 40.088 39.000 0.053 0.000 1.170 137 F HN 0.331 nan 8.300 nan 0.000 0.478 138 Y N 0.517 120.941 120.300 0.207 0.000 2.534 138 Y HA 0.512 5.061 4.550 -0.000 0.000 0.345 138 Y C -0.483 175.373 175.900 -0.074 0.000 1.031 138 Y CA -1.188 56.942 58.100 0.051 0.000 1.022 138 Y CB 2.204 40.667 38.460 0.005 0.000 1.292 138 Y HN 0.414 nan 8.280 nan 0.000 0.459 139 R N 2.007 122.472 120.500 -0.059 0.000 2.393 139 R HA 0.314 4.654 4.340 -0.000 0.000 0.315 139 R C -1.147 175.064 176.300 -0.149 0.000 0.952 139 R CA -0.474 55.408 56.100 -0.363 0.000 0.842 139 R CB 0.606 30.581 30.300 -0.542 0.000 1.163 139 R HN 0.840 nan 8.270 nan 0.000 0.450 140 D N 3.715 124.041 120.400 -0.122 0.000 2.702 140 D HA -0.210 4.430 4.640 -0.000 0.000 0.233 140 D C 0.861 177.146 176.300 -0.024 0.000 1.164 140 D CA 2.062 56.030 54.000 -0.053 0.000 0.638 140 D CB -0.999 39.772 40.800 -0.048 0.000 1.041 140 D HN 1.046 nan 8.370 nan 0.000 0.422 141 G N -1.988 106.812 108.800 -0.001 0.000 2.217 141 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.246 141 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.246 141 G C 0.397 175.366 174.900 0.115 0.000 0.990 141 G CA 0.299 45.396 45.100 -0.006 0.000 0.627 141 G HN 1.260 nan 8.290 nan 0.000 0.522 142 A N 0.441 123.341 122.820 0.133 0.000 2.276 142 A HA 0.698 5.018 4.320 -0.000 0.000 0.316 142 A C 0.264 177.936 177.584 0.147 0.000 1.229 142 A CA 0.356 52.469 52.037 0.126 0.000 0.851 142 A CB 0.678 19.687 19.000 0.014 0.000 1.165 142 A HN 0.619 nan 8.150 nan 0.000 0.513 143 E N 2.826 123.073 120.200 0.078 0.000 2.415 143 E HA 0.195 4.545 4.350 -0.000 0.000 0.263 143 E C -0.684 175.790 176.600 -0.210 0.000 0.995 143 E CA -0.020 56.174 56.400 -0.344 0.000 0.915 143 E CB 0.322 29.815 29.700 -0.345 0.000 0.951 143 E HN 0.572 nan 8.360 nan 0.000 0.449 144 I N 4.233 124.678 120.570 -0.208 0.000 2.365 144 I HA 0.084 4.254 4.170 -0.000 0.000 0.291 144 I C 0.309 176.369 176.117 -0.094 0.000 1.004 144 I CA -0.300 60.927 61.300 -0.123 0.000 1.311 144 I CB 1.266 39.253 38.000 -0.021 0.000 1.401 144 I HN 0.554 nan 8.210 nan 0.000 0.491 145 Q N 4.734 124.472 119.800 -0.103 0.000 2.303 145 Q HA 0.202 4.542 4.340 -0.000 0.000 0.257 145 Q C -0.114 175.867 176.000 -0.032 0.000 0.941 145 Q CA -0.323 55.443 55.803 -0.062 0.000 0.931 145 Q CB 1.371 30.068 28.738 -0.068 0.000 1.215 145 Q HN 0.731 nan 8.270 nan 0.000 0.437 146 S N 2.687 118.386 115.700 -0.002 0.000 2.558 146 S HA 0.207 4.677 4.470 -0.000 0.000 0.293 146 S C -0.469 174.152 174.600 0.034 0.000 1.292 146 S CA 0.683 58.896 58.200 0.022 0.000 1.063 146 S CB 0.117 63.326 63.200 0.016 0.000 0.831 146 S HN 0.753 nan 8.310 nan 0.000 0.499 147 S N 4.275 120.019 115.700 0.072 0.000 2.661 147 S HA 0.358 4.827 4.470 -0.000 0.000 0.268 147 S C 0.686 175.341 174.600 0.092 0.000 1.162 147 S CA -0.924 57.321 58.200 0.074 0.000 0.817 147 S CB 0.121 63.367 63.200 0.076 0.000 1.141 147 S HN 0.512 nan 8.310 nan 0.000 0.477 148 L N 0.757 122.024 121.223 0.075 0.000 2.079 148 L HA -0.090 4.250 4.340 -0.000 0.000 0.210 148 L C 1.627 178.541 176.870 0.073 0.000 1.081 148 L CA 1.757 56.632 54.840 0.058 0.000 0.752 148 L CB -0.660 41.426 42.059 0.044 0.000 0.896 148 L HN 0.698 nan 8.230 nan 0.000 0.433 149 D N -0.900 119.593 120.400 0.155 0.000 2.213 149 D HA -0.008 4.632 4.640 -0.000 0.000 0.205 149 D C 0.035 176.378 176.300 0.071 0.000 0.961 149 D CA 0.983 55.084 54.000 0.170 0.000 0.853 149 D CB 0.246 41.261 40.800 0.359 0.000 0.967 149 D HN 0.089 nan 8.370 nan 0.000 0.496 150 F N 1.103 121.052 119.950 -0.001 0.000 2.564 150 F HA 0.320 4.847 4.527 -0.000 0.000 0.368 150 F C 0.132 175.901 175.800 -0.051 0.000 1.127 150 F CA -0.949 57.040 58.000 -0.018 0.000 1.170 150 F CB 0.841 39.842 39.000 0.002 0.000 1.397 150 F HN -0.387 nan 8.300 nan 0.000 0.493 151 Q N 3.313 123.130 119.800 0.028 0.000 2.337 151 Q HA 0.496 4.836 4.340 -0.000 0.000 0.255 151 Q C -0.507 175.454 176.000 -0.064 0.000 0.997 151 Q CA -0.076 55.721 55.803 -0.009 0.000 0.925 151 Q CB 0.815 29.536 28.738 -0.028 0.000 1.212 151 Q HN 0.546 nan 8.270 nan 0.000 0.436 152 I N 2.736 123.267 120.570 -0.065 0.000 2.359 152 I HA 0.367 4.537 4.170 -0.000 0.000 0.294 152 I C -0.060 176.037 176.117 -0.034 0.000 0.987 152 I CA -0.440 60.790 61.300 -0.117 0.000 1.225 152 I CB 1.419 39.346 38.000 -0.122 0.000 1.366 152 I HN 0.567 nan 8.210 nan 0.000 0.466 153 S N 5.083 120.772 115.700 -0.018 0.000 2.556 153 S HA 0.514 4.984 4.470 -0.000 0.000 0.271 153 S C -1.089 173.509 174.600 -0.005 0.000 1.135 153 S CA -0.877 57.321 58.200 -0.004 0.000 0.858 153 S CB 2.350 65.537 63.200 -0.023 0.000 1.114 153 S HN 0.676 nan 8.310 nan 0.000 0.468 154 Q N 0.277 120.039 119.800 -0.063 0.000 2.342 154 Q HA 0.546 4.886 4.340 -0.000 0.000 0.267 154 Q C -1.478 174.409 176.000 -0.189 0.000 1.038 154 Q CA -0.382 55.288 55.803 -0.222 0.000 0.832 154 Q CB 1.773 30.332 28.738 -0.298 0.000 1.323 154 Q HN 0.836 nan 8.270 nan 0.000 0.448 155 E N 2.944 123.005 120.200 -0.231 0.000 2.580 155 E HA 0.367 4.717 4.350 -0.000 0.000 0.248 155 E C -0.126 176.384 176.600 -0.149 0.000 1.018 155 E CA 0.317 56.632 56.400 -0.141 0.000 0.775 155 E CB 0.646 30.295 29.700 -0.085 0.000 1.378 155 E HN 0.997 nan 8.360 nan 0.000 0.401 156 G N 4.012 112.727 108.800 -0.142 0.000 2.565 156 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.295 156 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.295 156 G C 0.370 175.168 174.900 -0.169 0.000 1.165 156 G CA 0.494 45.526 45.100 -0.113 0.000 0.977 156 G HN 0.664 nan 8.290 nan 0.000 0.546 157 D N 0.336 120.675 120.400 -0.102 0.000 2.427 157 D HA 0.455 5.095 4.640 -0.000 0.000 0.224 157 D C 0.473 176.761 176.300 -0.020 0.000 1.157 157 D CA -0.202 53.767 54.000 -0.052 0.000 0.828 157 D CB 0.392 41.215 40.800 0.039 0.000 0.974 157 D HN 0.530 nan 8.370 nan 0.000 0.498 158 L N 1.312 122.455 121.223 -0.134 0.000 2.265 158 L HA 0.422 4.762 4.340 -0.000 0.000 0.289 158 L C -1.675 175.121 176.870 -0.123 0.000 1.033 158 L CA -0.882 53.943 54.840 -0.026 0.000 0.814 158 L CB 0.602 42.653 42.059 -0.013 0.000 1.203 158 L HN -0.102 nan 8.230 nan 0.000 0.423 159 Y N 2.979 123.348 120.300 0.116 0.000 2.341 159 Y HA 0.691 5.241 4.550 -0.000 0.000 0.337 159 Y C 0.403 176.464 175.900 0.269 0.000 1.014 159 Y CA -0.407 57.819 58.100 0.209 0.000 1.111 159 Y CB 2.039 40.666 38.460 0.279 0.000 1.194 159 Y HN 0.570 nan 8.280 nan 0.000 0.462 160 S N 3.216 119.082 115.700 0.276 0.000 2.548 160 S HA 0.627 5.097 4.470 -0.000 0.000 0.286 160 S C -1.826 172.685 174.600 -0.148 0.000 1.098 160 S CA -0.660 57.603 58.200 0.105 0.000 0.930 160 S CB 1.840 65.062 63.200 0.036 0.000 1.070 160 S HN 0.478 nan 8.310 nan 0.000 0.480 161 L N 3.290 124.385 121.223 -0.213 0.000 2.343 161 L HA 0.692 5.032 4.340 -0.000 0.000 0.278 161 L C -1.606 175.171 176.870 -0.155 0.000 0.996 161 L CA -0.690 53.957 54.840 -0.321 0.000 0.831 161 L CB 1.243 43.051 42.059 -0.418 0.000 1.232 161 L HN 0.597 nan 8.230 nan 0.000 0.413 162 L N 6.582 127.722 121.223 -0.139 0.000 2.276 162 L HA 0.563 4.903 4.340 -0.000 0.000 0.286 162 L C -0.738 176.011 176.870 -0.202 0.000 1.024 162 L CA 0.018 54.778 54.840 -0.133 0.000 0.826 162 L CB 0.953 42.954 42.059 -0.097 0.000 1.211 162 L HN 0.566 nan 8.230 nan 0.000 0.422 163 I N 5.756 126.167 120.570 -0.265 0.000 2.291 163 I HA 0.244 4.414 4.170 -0.000 0.000 0.292 163 I C 1.436 177.376 176.117 -0.294 0.000 1.064 163 I CA -0.066 60.973 61.300 -0.435 0.000 1.269 163 I CB 1.449 39.175 38.000 -0.457 0.000 1.418 163 I HN 0.864 nan 8.210 nan 0.000 0.485 164 A N 5.431 128.097 122.820 -0.257 0.000 1.865 164 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 164 A C 1.009 178.511 177.584 -0.137 0.000 1.191 164 A CA 1.456 53.404 52.037 -0.148 0.000 0.623 164 A CB -0.083 18.863 19.000 -0.091 0.000 0.826 164 A HN 0.733 nan 8.150 nan 0.000 0.444 165 E N -1.084 119.030 120.200 -0.143 0.000 2.316 165 E HA 0.535 4.885 4.350 -0.000 0.000 0.254 165 E C -1.028 175.473 176.600 -0.164 0.000 0.902 165 E CA -0.423 55.897 56.400 -0.134 0.000 0.801 165 E CB 1.632 31.323 29.700 -0.015 0.000 1.270 165 E HN 0.494 nan 8.360 nan 0.000 0.414 166 A N 3.409 126.078 122.820 -0.252 0.000 2.340 166 A HA 0.620 4.940 4.320 -0.000 0.000 0.268 166 A C -1.229 176.139 177.584 -0.361 0.000 1.100 166 A CA 0.076 51.998 52.037 -0.191 0.000 0.803 166 A CB 0.351 19.256 19.000 -0.157 0.000 1.043 166 A HN 0.609 nan 8.150 nan 0.000 0.488 167 Y N 0.406 120.720 120.300 0.023 0.000 2.638 167 Y HA 0.424 4.973 4.550 -0.000 0.000 0.339 167 Y C -1.722 174.210 175.900 0.054 0.000 1.084 167 Y CA -1.686 56.436 58.100 0.037 0.000 1.068 167 Y CB 1.923 40.411 38.460 0.048 0.000 1.294 167 Y HN 0.464 nan 8.280 nan 0.000 0.480 168 P HA -0.132 nan 4.420 nan 0.000 0.218 168 P C 0.383 177.775 177.300 0.154 0.000 1.148 168 P CA 1.654 64.845 63.100 0.151 0.000 0.822 168 P CB 0.310 32.086 31.700 0.127 0.000 0.784 169 E N -0.724 119.582 120.200 0.176 0.000 2.338 169 E HA -0.124 4.226 4.350 -0.000 0.000 0.197 169 E C 1.258 177.970 176.600 0.186 0.000 1.007 169 E CA 0.782 57.269 56.400 0.145 0.000 0.849 169 E CB -0.627 29.139 29.700 0.110 0.000 0.774 169 E HN 0.326 nan 8.360 nan 0.000 0.506 170 D N 0.083 120.629 120.400 0.242 0.000 2.348 170 D HA 0.038 4.678 4.640 -0.000 0.000 0.211 170 D C 0.140 176.642 176.300 0.336 0.000 0.998 170 D CA 0.290 54.484 54.000 0.323 0.000 0.873 170 D CB 0.141 41.132 40.800 0.319 0.000 0.925 170 D HN -0.019 nan 8.370 nan 0.000 0.524 171 S N 0.004 115.842 115.700 0.229 0.000 2.573 171 S HA 0.493 4.963 4.470 -0.000 0.000 0.277 171 S C 0.815 175.556 174.600 0.235 0.000 1.346 171 S CA 0.172 58.499 58.200 0.212 0.000 1.034 171 S CB 1.510 64.787 63.200 0.129 0.000 0.879 171 S HN 0.432 nan 8.310 nan 0.000 0.528 172 G N 0.745 109.699 108.800 0.258 0.000 2.352 172 G HA2 0.270 4.230 3.960 -0.000 0.000 0.283 172 G HA3 0.270 4.230 3.960 -0.000 0.000 0.283 172 G C -1.335 173.716 174.900 0.252 0.000 1.308 172 G CA -0.926 44.289 45.100 0.192 0.000 0.892 172 G HN 0.616 nan 8.290 nan 0.000 0.504 173 T N 1.400 116.040 114.554 0.144 0.000 2.738 173 T HA 0.581 4.931 4.350 -0.000 0.000 0.298 173 T C -1.001 173.796 174.700 0.161 0.000 0.962 173 T CA 0.198 62.393 62.100 0.159 0.000 0.972 173 T CB 0.323 69.231 68.868 0.066 0.000 0.928 173 T HN 0.346 nan 8.240 nan 0.000 0.474 174 Y N 2.048 122.401 120.300 0.089 0.000 2.352 174 Y HA 0.569 5.119 4.550 -0.000 0.000 0.326 174 Y C 0.946 176.910 175.900 0.107 0.000 1.166 174 Y CA -0.970 57.211 58.100 0.135 0.000 1.182 174 Y CB 1.462 40.024 38.460 0.170 0.000 1.216 174 Y HN 0.684 nan 8.280 nan 0.000 0.474 175 S N 0.493 116.347 115.700 0.255 0.000 2.588 175 S HA 0.896 5.366 4.470 -0.000 0.000 0.275 175 S C -1.682 173.014 174.600 0.160 0.000 1.130 175 S CA -0.868 57.413 58.200 0.136 0.000 0.855 175 S CB 1.646 64.867 63.200 0.033 0.000 1.116 175 S HN 0.310 nan 8.310 nan 0.000 0.472 176 V N 1.853 121.779 119.914 0.021 0.000 2.588 176 V HA 0.615 4.735 4.120 -0.000 0.000 0.304 176 V C -0.815 175.313 176.094 0.056 0.000 1.042 176 V CA -0.670 61.590 62.300 -0.067 0.000 0.877 176 V CB 1.696 33.383 31.823 -0.227 0.000 0.996 176 V HN 0.975 nan 8.190 nan 0.000 0.425 177 N N 2.499 121.259 118.700 0.100 0.000 2.342 177 N HA 0.769 5.509 4.740 -0.000 0.000 0.293 177 N C -0.761 174.784 175.510 0.059 0.000 1.026 177 N CA -0.160 52.955 53.050 0.107 0.000 0.857 177 N CB 1.940 40.486 38.487 0.099 0.000 1.256 177 N HN 0.986 nan 8.380 nan 0.000 0.484 178 A N 1.984 124.845 122.820 0.068 0.000 2.335 178 A HA 0.666 4.986 4.320 -0.000 0.000 0.304 178 A C -0.405 177.164 177.584 -0.025 0.000 1.118 178 A CA -0.576 51.421 52.037 -0.067 0.000 0.757 178 A CB 0.587 19.432 19.000 -0.258 0.000 1.188 178 A HN 0.674 nan 8.150 nan 0.000 0.460 179 T N 0.152 114.688 114.554 -0.030 0.000 2.916 179 T HA 0.824 5.174 4.350 -0.000 0.000 0.292 179 T C -0.648 174.041 174.700 -0.018 0.000 1.055 179 T CA -0.587 61.505 62.100 -0.012 0.000 1.009 179 T CB 1.813 70.683 68.868 0.003 0.000 1.118 179 T HN 1.274 nan 8.240 nan 0.000 0.497 180 N N -0.637 118.057 118.700 -0.011 0.000 3.277 180 N HA 0.279 5.019 4.740 -0.000 0.000 0.278 180 N C 0.832 176.341 175.510 -0.002 0.000 1.544 180 N CA -0.206 52.840 53.050 -0.008 0.000 0.869 180 N CB 0.712 39.191 38.487 -0.013 0.000 1.584 180 N HN 0.658 nan 8.380 nan 0.000 0.564 181 S N -1.499 114.201 115.700 -0.000 0.000 2.474 181 S HA -0.082 4.388 4.470 -0.000 0.000 0.235 181 S C 1.380 175.981 174.600 0.001 0.000 0.997 181 S CA 1.267 59.468 58.200 0.002 0.000 0.949 181 S CB -0.940 62.262 63.200 0.003 0.000 0.766 181 S HN 0.921 nan 8.310 nan 0.000 0.517 182 V N -3.346 116.568 119.914 -0.000 0.000 3.528 182 V HA 0.757 4.877 4.120 -0.000 0.000 0.294 182 V C 0.708 176.802 176.094 0.001 0.000 1.404 182 V CA 0.105 62.406 62.300 0.000 0.000 1.065 182 V CB -0.232 31.591 31.823 -0.000 0.000 0.904 182 V HN 0.668 nan 8.190 nan 0.000 0.435 183 G N 0.794 109.594 108.800 0.000 0.000 2.342 183 G HA2 0.647 4.607 3.960 -0.000 0.000 0.297 183 G HA3 0.647 4.607 3.960 -0.000 0.000 0.297 183 G C -1.642 173.260 174.900 0.005 0.000 1.313 183 G CA -0.488 44.614 45.100 0.003 0.000 0.830 183 G HN 0.791 nan 8.290 nan 0.000 0.506 184 R N -1.500 119.008 120.500 0.013 0.000 2.710 184 R HA 0.920 5.260 4.340 -0.000 0.000 0.270 184 R C -0.768 175.565 176.300 0.055 0.000 1.021 184 R CA -0.161 55.954 56.100 0.025 0.000 0.889 184 R CB 1.196 31.505 30.300 0.016 0.000 1.243 184 R HN 1.897 nan 8.270 nan 0.000 0.464 185 A N 0.441 123.329 122.820 0.114 0.000 2.498 185 A HA 0.876 5.196 4.320 -0.000 0.000 0.298 185 A C -1.182 176.533 177.584 0.218 0.000 1.075 185 A CA -0.753 51.400 52.037 0.193 0.000 0.714 185 A CB 2.247 21.460 19.000 0.354 0.000 1.299 185 A HN 0.713 nan 8.150 nan 0.000 0.407 186 T N 0.975 115.530 114.554 0.002 0.000 2.916 186 T HA 0.628 4.978 4.350 -0.000 0.000 0.298 186 T C -0.794 173.660 174.700 -0.410 0.000 1.031 186 T CA -0.377 61.632 62.100 -0.152 0.000 0.993 186 T CB 1.534 70.341 68.868 -0.102 0.000 1.045 186 T HN 0.892 nan 8.240 nan 0.000 0.454 187 S N 2.299 117.659 115.700 -0.567 0.000 2.561 187 S HA 0.778 5.248 4.470 -0.000 0.000 0.303 187 S C -0.470 173.981 174.600 -0.249 0.000 1.110 187 S CA -0.551 57.319 58.200 -0.549 0.000 1.034 187 S CB 0.752 63.375 63.200 -0.961 0.000 1.010 187 S HN 0.925 nan 8.310 nan 0.000 0.482 188 T N 1.692 116.157 114.554 -0.148 0.000 2.900 188 T HA 0.923 5.273 4.350 -0.000 0.000 0.295 188 T C -0.326 174.366 174.700 -0.012 0.000 1.044 188 T CA -0.525 61.549 62.100 -0.043 0.000 0.995 188 T CB 1.534 70.381 68.868 -0.035 0.000 1.072 188 T HN 1.027 nan 8.240 nan 0.000 0.473 189 A N 1.513 124.364 122.820 0.051 0.000 2.567 189 A HA 0.873 5.193 4.320 -0.000 0.000 0.289 189 A C -1.266 176.378 177.584 0.101 0.000 1.177 189 A CA -0.957 51.111 52.037 0.052 0.000 0.694 189 A CB 1.506 20.528 19.000 0.037 0.000 1.292 189 A HN 0.988 nan 8.150 nan 0.000 0.425 190 E N -0.384 119.861 120.200 0.074 0.000 2.234 190 E HA 0.554 4.904 4.350 -0.000 0.000 0.266 190 E C -1.983 174.654 176.600 0.061 0.000 0.877 190 E CA -0.592 55.866 56.400 0.096 0.000 0.758 190 E CB 1.747 31.487 29.700 0.066 0.000 1.170 190 E HN 0.600 nan 8.360 nan 0.000 0.415 191 L N 5.640 126.914 121.223 0.085 0.000 2.325 191 L HA 0.500 4.840 4.340 -0.000 0.000 0.281 191 L C -1.952 174.947 176.870 0.049 0.000 1.004 191 L CA -0.754 54.086 54.840 -0.001 0.000 0.823 191 L CB 1.371 43.335 42.059 -0.158 0.000 1.236 191 L HN 0.537 nan 8.230 nan 0.000 0.415 192 L N 6.351 127.586 121.223 0.020 0.000 2.313 192 L HA 0.660 5.000 4.340 -0.000 0.000 0.283 192 L C -1.170 175.707 176.870 0.012 0.000 1.013 192 L CA -0.290 54.568 54.840 0.030 0.000 0.816 192 L CB 1.890 43.963 42.059 0.024 0.000 1.236 192 L HN 0.413 nan 8.230 nan 0.000 0.419 193 V N 5.768 125.697 119.914 0.026 0.000 2.313 193 V HA 0.438 4.558 4.120 -0.000 0.000 0.278 193 V C 0.267 176.370 176.094 0.016 0.000 1.017 193 V CA -0.582 61.723 62.300 0.008 0.000 0.823 193 V CB 0.892 32.727 31.823 0.020 0.000 1.010 193 V HN 0.827 nan 8.190 nan 0.000 0.443 194 Q N 0.000 119.800 119.800 -0.001 0.000 2.315 194 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 194 Q CA 0.000 55.807 55.803 0.006 0.000 1.022 194 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 194 Q HN 0.000 nan 8.270 nan 0.000 0.481