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 7fab_1_L DATA FIRST_RESID 1 DATA SEQUENCE ASVLTQPPSV SGAPGQRVTI ScTGSSSNIG AGHNVKWYQQ LPGTAPKLLI DATA SEQUENCE FHNNARFSVS KSGTSATLAI TGLQAEDEAD YYcQSYDRSL RVFGGGTKLT DATA SEQUENCE VLRQPKAAPS VTLFPPSSEE LQANKATLVc LISDFYPGAV TVAWKADGSP DATA SEQUENCE VKAGVETTTP SKQSNNKYAA SSYLSLTPEQ WKSHKSYScQ VTHEGSTVEK DATA SEQUENCE TVAP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.625 177.584 0.069 0.000 1.274 1 A CA 0.000 52.075 52.037 0.064 0.000 0.836 1 A CB 0.000 19.029 19.000 0.049 0.000 0.831 2 S N -0.936 114.808 115.700 0.073 0.000 4.341 2 S HA 0.433 4.895 4.470 -0.013 0.000 0.220 2 S C 1.153 175.783 174.600 0.049 0.000 1.133 2 S CA 0.420 58.660 58.200 0.067 0.000 1.679 2 S CB -0.173 63.085 63.200 0.097 0.000 1.237 2 S HN 1.112 nan 8.310 nan 0.000 0.744 3 V N 1.912 121.852 119.914 0.042 0.000 2.667 3 V HA 0.134 4.246 4.120 -0.013 0.000 0.252 3 V C 0.458 176.562 176.094 0.016 0.000 1.065 3 V CA 1.248 63.561 62.300 0.021 0.000 1.083 3 V CB -0.861 30.965 31.823 0.006 0.000 0.692 3 V HN 0.323 nan 8.190 nan 0.000 0.468 4 L N -0.051 121.184 121.223 0.020 0.000 2.322 4 L HA 0.465 4.797 4.340 -0.013 0.000 0.279 4 L C 0.014 176.903 176.870 0.032 0.000 1.036 4 L CA -0.100 54.745 54.840 0.008 0.000 0.807 4 L CB 1.591 43.632 42.059 -0.031 0.000 1.226 4 L HN -0.013 nan 8.230 nan 0.000 0.433 5 T N 2.034 116.607 114.554 0.032 0.000 2.795 5 T HA 0.455 4.797 4.350 -0.013 0.000 0.282 5 T C -0.447 174.287 174.700 0.056 0.000 0.980 5 T CA -0.582 61.544 62.100 0.043 0.000 1.012 5 T CB 1.404 70.294 68.868 0.038 0.000 0.936 5 T HN 0.482 nan 8.240 nan 0.000 0.457 6 Q N 2.635 122.474 119.800 0.064 0.000 2.372 6 Q HA 0.399 4.731 4.340 -0.013 0.000 0.273 6 Q C -2.552 173.488 176.000 0.067 0.000 1.078 6 Q CA -2.433 53.421 55.803 0.085 0.000 0.806 6 Q CB 2.229 31.024 28.738 0.095 0.000 1.332 6 Q HN 0.400 nan 8.270 nan 0.000 0.435 7 P HA -0.020 nan 4.420 nan 0.000 0.264 7 P C -2.322 175.005 177.300 0.045 0.000 1.183 7 P CA -0.806 62.322 63.100 0.048 0.000 0.763 7 P CB 0.483 32.208 31.700 0.041 0.000 0.807 8 P HA -0.082 nan 4.420 nan 0.000 0.218 8 P C 0.533 177.855 177.300 0.038 0.000 1.148 8 P CA 1.461 64.581 63.100 0.034 0.000 0.822 8 P CB 0.292 32.012 31.700 0.033 0.000 0.784 9 S N -1.620 114.104 115.700 0.039 0.000 2.536 9 S HA 0.560 5.022 4.470 -0.013 0.000 0.271 9 S C -1.490 173.132 174.600 0.036 0.000 1.134 9 S CA -0.677 57.549 58.200 0.044 0.000 0.897 9 S CB 1.084 64.310 63.200 0.043 0.000 1.094 9 S HN -0.271 nan 8.310 nan 0.000 0.473 10 V N 3.231 123.166 119.914 0.035 0.000 2.971 10 V HA 0.845 4.957 4.120 -0.013 0.000 0.309 10 V C -0.657 175.447 176.094 0.017 0.000 1.130 10 V CA -0.561 61.746 62.300 0.012 0.000 0.964 10 V CB 2.371 34.185 31.823 -0.014 0.000 1.029 10 V HN 1.080 nan 8.190 nan 0.000 0.427 11 S N 1.675 117.379 115.700 0.007 0.000 2.569 11 S HA 1.001 5.463 4.470 -0.013 0.000 0.280 11 S C -0.417 174.179 174.600 -0.006 0.000 1.111 11 S CA -0.289 57.920 58.200 0.015 0.000 0.887 11 S CB 2.287 65.506 63.200 0.031 0.000 1.095 11 S HN 1.466 nan 8.310 nan 0.000 0.476 12 G N -0.286 108.510 108.800 -0.007 0.000 2.677 12 G HA2 0.746 4.699 3.960 -0.013 0.000 0.291 12 G HA3 0.746 4.699 3.960 -0.013 0.000 0.291 12 G C -0.985 173.908 174.900 -0.011 0.000 1.435 12 G CA -0.421 44.667 45.100 -0.021 0.000 0.826 12 G HN 1.151 nan 8.290 nan 0.000 0.491 13 A N 0.582 123.394 122.820 -0.014 0.000 2.302 13 A HA 0.846 5.158 4.320 -0.013 0.000 0.285 13 A C -2.323 175.250 177.584 -0.018 0.000 1.105 13 A CA -1.306 50.726 52.037 -0.009 0.000 0.816 13 A CB 0.284 19.279 19.000 -0.007 0.000 1.067 13 A HN 0.423 nan 8.150 nan 0.000 0.489 14 P HA 0.170 nan 4.420 nan 0.000 0.264 14 P C 1.101 178.387 177.300 -0.024 0.000 1.179 14 P CA 2.087 65.175 63.100 -0.020 0.000 0.763 14 P CB 0.464 32.155 31.700 -0.015 0.000 0.806 15 G N 0.648 109.430 108.800 -0.030 0.000 2.267 15 G HA2 -0.292 3.660 3.960 -0.013 0.000 0.257 15 G HA3 -0.292 3.660 3.960 -0.013 0.000 0.257 15 G C 0.393 175.267 174.900 -0.043 0.000 0.998 15 G CA 0.110 45.190 45.100 -0.033 0.000 0.620 15 G HN 0.672 nan 8.290 nan 0.000 0.529 16 Q N 0.168 119.939 119.800 -0.048 0.000 2.316 16 Q HA 0.513 4.845 4.340 -0.013 0.000 0.215 16 Q C 0.394 176.346 176.000 -0.081 0.000 1.020 16 Q CA -0.661 55.109 55.803 -0.055 0.000 0.970 16 Q CB 0.576 29.287 28.738 -0.045 0.000 1.187 16 Q HN 0.459 nan 8.270 nan 0.000 0.546 17 R N 0.670 121.119 120.500 -0.085 0.000 2.407 17 R HA 0.462 4.794 4.340 -0.013 0.000 0.303 17 R C -0.931 175.295 176.300 -0.123 0.000 0.981 17 R CA -0.406 55.625 56.100 -0.115 0.000 0.905 17 R CB 0.983 31.222 30.300 -0.101 0.000 1.099 17 R HN 0.453 nan 8.270 nan 0.000 0.459 18 V N -0.135 119.680 119.914 -0.166 0.000 3.001 18 V HA 0.682 4.794 4.120 -0.013 0.000 0.314 18 V C -0.713 175.262 176.094 -0.197 0.000 1.099 18 V CA -0.661 61.545 62.300 -0.156 0.000 0.989 18 V CB 2.159 33.891 31.823 -0.152 0.000 1.040 18 V HN 0.730 nan 8.190 nan 0.000 0.434 19 T N 3.619 118.077 114.554 -0.161 0.000 2.861 19 T HA 0.726 5.068 4.350 -0.013 0.000 0.287 19 T C -0.616 173.998 174.700 -0.143 0.000 1.003 19 T CA -0.160 61.839 62.100 -0.168 0.000 0.977 19 T CB 1.225 70.023 68.868 -0.116 0.000 0.996 19 T HN 0.683 nan 8.240 nan 0.000 0.448 20 I N 3.237 123.701 120.570 -0.177 0.000 2.411 20 I HA 0.329 4.491 4.170 -0.013 0.000 0.284 20 I C 0.588 176.740 176.117 0.059 0.000 1.012 20 I CA -0.700 60.556 61.300 -0.073 0.000 1.119 20 I CB 1.658 39.576 38.000 -0.136 0.000 1.261 20 I HN 0.635 nan 8.210 nan 0.000 0.448 21 S N 4.375 120.144 115.700 0.115 0.000 2.632 21 S HA 0.531 4.993 4.470 -0.013 0.000 0.271 21 S C -0.414 174.336 174.600 0.250 0.000 1.260 21 S CA -0.666 57.637 58.200 0.171 0.000 1.010 21 S CB 1.939 65.192 63.200 0.089 0.000 0.965 21 S HN 0.741 nan 8.310 nan 0.000 0.534 22 c N 2.757 121.487 118.600 0.217 0.000 2.660 22 c HA 0.629 5.191 4.570 -0.013 0.000 0.336 22 c C -0.370 173.760 174.090 0.067 0.000 1.058 22 c CA -0.209 56.192 56.329 0.119 0.000 1.368 22 c CB -0.323 42.205 42.510 0.030 0.000 1.884 22 c HN 0.961 nan 8.230 nan 0.000 0.454 23 T N 4.802 119.386 114.554 0.049 0.000 2.767 23 T HA 0.682 5.024 4.350 -0.013 0.000 0.284 23 T C 0.692 175.405 174.700 0.022 0.000 0.973 23 T CA 0.175 62.297 62.100 0.037 0.000 0.996 23 T CB 1.648 70.538 68.868 0.038 0.000 0.927 23 T HN 0.968 nan 8.240 nan 0.000 0.456 24 G N 1.819 110.630 108.800 0.019 0.000 3.286 24 G HA2 0.785 4.737 3.960 -0.013 0.000 0.166 24 G HA3 0.785 4.737 3.960 -0.013 0.000 0.166 24 G C -0.427 174.487 174.900 0.023 0.000 1.155 24 G CA -0.318 44.791 45.100 0.015 0.000 0.871 24 G HN 0.904 nan 8.290 nan 0.000 0.637 25 S N -2.427 113.290 115.700 0.028 0.000 2.776 25 S HA 0.472 4.934 4.470 -0.013 0.000 0.292 25 S C 0.853 175.476 174.600 0.039 0.000 1.187 25 S CA 0.483 58.701 58.200 0.029 0.000 0.834 25 S CB 1.197 64.412 63.200 0.026 0.000 1.199 25 S HN 0.422 nan 8.310 nan 0.000 0.514 26 S N 1.083 116.804 115.700 0.034 0.000 2.440 26 S HA -0.074 4.388 4.470 -0.013 0.000 0.240 26 S C 1.595 176.228 174.600 0.054 0.000 1.014 26 S CA 1.636 59.858 58.200 0.036 0.000 0.980 26 S CB -0.616 62.600 63.200 0.026 0.000 0.775 26 S HN 0.678 nan 8.310 nan 0.000 0.499 27 S N 1.684 117.420 115.700 0.061 0.000 2.496 27 S HA 0.047 4.509 4.470 -0.013 0.000 0.224 27 S C 1.436 176.122 174.600 0.144 0.000 0.996 27 S CA 0.433 58.683 58.200 0.083 0.000 0.927 27 S CB -0.121 63.111 63.200 0.054 0.000 0.774 27 S HN 0.787 nan 8.310 nan 0.000 0.524 28 N N 0.778 119.560 118.700 0.136 0.000 3.327 28 N HA 0.230 4.962 4.740 -0.013 0.000 0.196 28 N C 1.372 177.035 175.510 0.255 0.000 1.296 28 N CA -0.161 53.003 53.050 0.191 0.000 1.122 28 N CB -0.309 38.197 38.487 0.033 0.000 1.279 28 N HN 0.128 nan 8.380 nan 0.000 0.559 29 I N 1.763 122.408 120.570 0.126 0.000 2.286 29 I HA -0.092 4.070 4.170 -0.013 0.000 0.248 29 I C 2.278 178.442 176.117 0.079 0.000 1.115 29 I CA 1.664 63.027 61.300 0.106 0.000 1.392 29 I CB -0.653 37.379 38.000 0.054 0.000 1.065 29 I HN 0.455 nan 8.210 nan 0.000 0.418 30 G N 0.280 109.118 108.800 0.062 0.000 2.882 30 G HA2 0.152 4.104 3.960 -0.013 0.000 0.206 30 G HA3 0.152 4.104 3.960 -0.013 0.000 0.206 30 G C 1.042 175.949 174.900 0.013 0.000 1.155 30 G CA 0.538 45.658 45.100 0.033 0.000 0.800 30 G HN 0.470 nan 8.290 nan 0.000 0.524 31 A N -0.390 122.436 122.820 0.009 0.000 2.637 31 A HA 0.569 4.881 4.320 -0.013 0.000 0.293 31 A C 1.513 178.910 177.584 -0.312 0.000 1.216 31 A CA 0.616 52.596 52.037 -0.096 0.000 0.956 31 A CB -0.303 18.690 19.000 -0.011 0.000 1.174 31 A HN 1.374 nan 8.150 nan 0.000 0.525 32 G N 0.101 108.784 108.800 -0.195 0.000 2.246 32 G HA2 -0.246 3.706 3.960 -0.013 0.000 0.273 32 G HA3 -0.246 3.706 3.960 -0.013 0.000 0.273 32 G C -0.210 174.520 174.900 -0.283 0.000 1.055 32 G CA 0.605 45.583 45.100 -0.203 0.000 0.851 32 G HN 0.831 nan 8.290 nan 0.000 0.500 33 H N -0.536 118.555 119.070 0.034 0.000 2.499 33 H HA 0.466 5.014 4.556 -0.013 0.000 0.340 33 H C 0.615 175.999 175.328 0.092 0.000 1.148 33 H CA -0.554 55.530 56.048 0.060 0.000 1.215 33 H CB 0.980 30.832 29.762 0.151 0.000 1.529 33 H HN 0.266 nan 8.280 nan 0.000 0.510 34 N N 1.092 119.939 118.700 0.245 0.000 2.444 34 N HA 0.117 4.849 4.740 -0.013 0.000 0.255 34 N C -1.055 174.599 175.510 0.240 0.000 1.255 34 N CA -0.188 52.989 53.050 0.211 0.000 0.933 34 N CB 0.710 39.298 38.487 0.168 0.000 1.143 34 N HN 0.133 nan 8.380 nan 0.000 0.453 35 V N 3.106 123.102 119.914 0.136 0.000 2.409 35 V HA 0.334 4.446 4.120 -0.013 0.000 0.291 35 V C -0.331 175.768 176.094 0.008 0.000 1.020 35 V CA -0.733 61.571 62.300 0.006 0.000 0.848 35 V CB 1.473 33.285 31.823 -0.018 0.000 0.990 35 V HN 0.629 nan 8.190 nan 0.000 0.430 36 K N 2.994 123.327 120.400 -0.112 0.000 2.166 36 K HA 0.594 4.906 4.320 -0.013 0.000 0.245 36 K C -1.292 175.137 176.600 -0.284 0.000 0.967 36 K CA -0.509 55.738 56.287 -0.066 0.000 0.863 36 K CB 2.222 34.676 32.500 -0.077 0.000 1.107 36 K HN 0.603 nan 8.250 nan 0.000 0.436 37 W N 0.744 121.973 121.300 -0.117 0.000 2.883 37 W HA 0.389 5.042 4.660 -0.013 0.000 0.335 37 W C -0.853 175.495 176.519 -0.285 0.000 1.083 37 W CA -0.461 56.899 57.345 0.025 0.000 1.233 37 W CB 1.294 30.949 29.460 0.325 0.000 1.412 37 W HN 0.380 nan 8.180 nan 0.000 0.490 38 Y N 1.225 121.852 120.300 0.544 0.000 2.499 38 Y HA 0.403 4.945 4.550 -0.014 0.000 0.347 38 Y C -0.120 175.984 175.900 0.339 0.000 0.987 38 Y CA -1.351 56.968 58.100 0.364 0.000 1.044 38 Y CB 2.177 40.817 38.460 0.299 0.000 1.245 38 Y HN 0.292 nan 8.280 nan 0.000 0.461 39 Q N 2.743 122.701 119.800 0.264 0.000 2.316 39 Q HA 0.385 4.717 4.340 -0.013 0.000 0.264 39 Q C -1.460 174.537 176.000 -0.005 0.000 0.987 39 Q CA -0.835 54.937 55.803 -0.052 0.000 0.852 39 Q CB 1.703 30.388 28.738 -0.088 0.000 1.287 39 Q HN 0.800 nan 8.270 nan 0.000 0.448 40 Q N 5.071 124.837 119.800 -0.058 0.000 2.347 40 Q HA 0.382 4.714 4.340 -0.013 0.000 0.265 40 Q C -1.444 174.534 176.000 -0.037 0.000 1.024 40 Q CA -0.410 55.402 55.803 0.014 0.000 0.731 40 Q CB 1.104 29.913 28.738 0.119 0.000 1.245 40 Q HN 0.720 nan 8.270 nan 0.000 0.472 41 L N 4.340 125.540 121.223 -0.038 0.000 2.456 41 L HA 0.484 4.816 4.340 -0.013 0.000 0.257 41 L C -2.010 174.844 176.870 -0.027 0.000 1.162 41 L CA -2.228 52.589 54.840 -0.038 0.000 0.808 41 L CB 0.557 42.596 42.059 -0.033 0.000 1.136 41 L HN 0.527 nan 8.230 nan 0.000 0.466 42 P HA -0.007 nan 4.420 nan 0.000 0.261 42 P C 0.471 177.752 177.300 -0.032 0.000 1.183 42 P CA 0.725 63.803 63.100 -0.036 0.000 0.761 42 P CB 0.424 32.087 31.700 -0.062 0.000 0.785 43 G N 2.023 110.809 108.800 -0.024 0.000 2.225 43 G HA2 -0.208 3.744 3.960 -0.013 0.000 0.267 43 G HA3 -0.208 3.744 3.960 -0.013 0.000 0.267 43 G C 0.233 175.118 174.900 -0.026 0.000 1.024 43 G CA 0.496 45.582 45.100 -0.024 0.000 0.784 43 G HN 0.776 nan 8.290 nan 0.000 0.507 44 T N -3.239 111.299 114.554 -0.026 0.000 2.907 44 T HA 0.872 5.214 4.350 -0.013 0.000 0.290 44 T C 0.356 175.035 174.700 -0.034 0.000 1.066 44 T CA 0.127 62.210 62.100 -0.027 0.000 1.012 44 T CB 2.043 70.898 68.868 -0.022 0.000 1.184 44 T HN 1.689 nan 8.240 nan 0.000 0.522 45 A N 1.734 124.532 122.820 -0.037 0.000 2.425 45 A HA 0.602 4.914 4.320 -0.013 0.000 0.242 45 A C -2.350 175.215 177.584 -0.032 0.000 1.077 45 A CA -1.251 50.755 52.037 -0.051 0.000 0.781 45 A CB -1.057 17.917 19.000 -0.043 0.000 1.020 45 A HN 0.709 nan 8.150 nan 0.000 0.494 46 P HA 0.186 nan 4.420 nan 0.000 0.266 46 P C -0.901 176.463 177.300 0.106 0.000 1.193 46 P CA 0.340 63.460 63.100 0.034 0.000 0.770 46 P CB 0.286 31.954 31.700 -0.053 0.000 0.836 47 K N 1.823 122.323 120.400 0.167 0.000 2.270 47 K HA 0.491 4.803 4.320 -0.013 0.000 0.255 47 K C -0.673 176.061 176.600 0.222 0.000 0.936 47 K CA -0.914 55.457 56.287 0.140 0.000 0.809 47 K CB 1.194 33.720 32.500 0.042 0.000 1.131 47 K HN 0.247 nan 8.250 nan 0.000 0.427 48 L N 3.679 125.012 121.223 0.183 0.000 2.410 48 L HA 0.246 4.578 4.340 -0.013 0.000 0.273 48 L C -1.022 175.772 176.870 -0.127 0.000 1.152 48 L CA 0.151 54.976 54.840 -0.025 0.000 0.855 48 L CB 0.203 42.272 42.059 0.017 0.000 1.129 48 L HN 0.537 nan 8.230 nan 0.000 0.463 49 L N 5.810 126.909 121.223 -0.206 0.000 2.350 49 L HA 0.387 4.719 4.340 -0.013 0.000 0.275 49 L C -0.357 176.150 176.870 -0.606 0.000 1.099 49 L CA -0.552 54.058 54.840 -0.383 0.000 0.808 49 L CB 1.134 42.993 42.059 -0.333 0.000 1.149 49 L HN 0.478 nan 8.230 nan 0.000 0.442 50 I N 2.713 122.896 120.570 -0.645 0.000 2.362 50 I HA 0.139 4.301 4.170 -0.013 0.000 0.289 50 I C 0.143 175.877 176.117 -0.639 0.000 0.994 50 I CA -0.108 60.900 61.300 -0.487 0.000 1.158 50 I CB 1.384 39.264 38.000 -0.200 0.000 1.315 50 I HN 0.524 nan 8.210 nan 0.000 0.451 51 F N 3.063 123.050 119.950 0.062 0.000 2.754 51 F HA 0.068 4.587 4.527 -0.014 0.000 0.297 51 F C 1.621 177.467 175.800 0.076 0.000 1.122 51 F CA -0.043 57.997 58.000 0.066 0.000 1.400 51 F CB -0.388 38.656 39.000 0.074 0.000 1.117 51 F HN 0.455 nan 8.300 nan 0.000 0.587 52 H N 2.439 121.563 119.070 0.090 0.000 3.107 52 H HA -0.048 4.500 4.556 -0.013 0.000 0.301 52 H C 0.419 175.769 175.328 0.036 0.000 0.981 52 H CA 0.588 56.674 56.048 0.063 0.000 1.443 52 H CB -0.354 29.429 29.762 0.034 0.000 1.479 52 H HN 0.448 nan 8.280 nan 0.000 0.564 53 N N 2.562 121.026 118.700 -0.393 0.000 2.714 53 N HA -0.302 4.430 4.740 -0.013 0.000 0.250 53 N C -0.632 174.797 175.510 -0.135 0.000 1.117 53 N CA 0.465 53.302 53.050 -0.355 0.000 0.719 53 N CB -0.700 37.438 38.487 -0.582 0.000 1.081 53 N HN 0.629 nan 8.380 nan 0.000 0.557 54 N N 0.732 119.414 118.700 -0.030 0.000 2.408 54 N HA 0.351 5.083 4.740 -0.013 0.000 0.257 54 N C 0.820 176.377 175.510 0.078 0.000 1.064 54 N CA 0.566 53.639 53.050 0.038 0.000 0.952 54 N CB 1.217 39.756 38.487 0.086 0.000 1.093 54 N HN 0.273 nan 8.380 nan 0.000 0.490 55 A N 4.933 127.791 122.820 0.063 0.000 1.930 55 A HA -0.075 4.237 4.320 -0.013 0.000 0.217 55 A C 1.915 179.547 177.584 0.080 0.000 1.175 55 A CA 1.163 53.233 52.037 0.055 0.000 0.627 55 A CB 0.059 19.082 19.000 0.037 0.000 0.815 55 A HN 0.772 nan 8.150 nan 0.000 0.443 56 R N -2.705 117.890 120.500 0.158 0.000 2.254 56 R HA 0.249 4.581 4.340 -0.013 0.000 0.193 56 R C -0.815 175.510 176.300 0.041 0.000 0.929 56 R CA -0.085 56.077 56.100 0.103 0.000 1.038 56 R CB 0.298 30.665 30.300 0.112 0.000 1.009 56 R HN 0.424 nan 8.270 nan 0.000 0.512 57 F N 1.146 121.123 119.950 0.046 0.000 2.436 57 F HA 0.330 4.849 4.527 -0.013 0.000 0.340 57 F C 0.405 176.311 175.800 0.176 0.000 1.113 57 F CA -0.742 57.321 58.000 0.106 0.000 1.022 57 F CB 1.855 40.972 39.000 0.196 0.000 1.128 57 F HN -0.141 nan 8.300 nan 0.000 0.466 58 S N 1.654 117.417 115.700 0.104 0.000 2.607 58 S HA 0.922 5.384 4.470 -0.013 0.000 0.273 58 S C -1.136 173.216 174.600 -0.412 0.000 1.148 58 S CA -0.897 57.253 58.200 -0.084 0.000 0.833 58 S CB 1.650 64.820 63.200 -0.049 0.000 1.130 58 S HN 0.643 nan 8.310 nan 0.000 0.470 59 V N -1.139 118.471 119.914 -0.506 0.000 2.864 59 V HA 0.964 5.076 4.120 -0.013 0.000 0.314 59 V C -0.334 175.638 176.094 -0.203 0.000 1.073 59 V CA -0.598 61.432 62.300 -0.450 0.000 0.956 59 V CB 1.350 32.831 31.823 -0.570 0.000 1.023 59 V HN 0.983 nan 8.190 nan 0.000 0.435 60 S N 1.545 117.177 115.700 -0.113 0.000 2.599 60 S HA 0.821 5.283 4.470 -0.013 0.000 0.287 60 S C -0.873 173.734 174.600 0.011 0.000 1.105 60 S CA -0.876 57.296 58.200 -0.047 0.000 0.899 60 S CB 1.999 65.172 63.200 -0.045 0.000 1.100 60 S HN 0.968 nan 8.310 nan 0.000 0.482 61 K N 0.991 121.403 120.400 0.019 0.000 2.543 61 K HA 0.569 4.881 4.320 -0.013 0.000 0.255 61 K C -1.967 174.649 176.600 0.026 0.000 0.934 61 K CA -0.453 55.859 56.287 0.041 0.000 0.810 61 K CB 1.369 33.899 32.500 0.049 0.000 1.315 61 K HN 0.763 nan 8.250 nan 0.000 0.433 62 S N 1.908 117.625 115.700 0.027 0.000 2.652 62 S HA 0.653 5.115 4.470 -0.013 0.000 0.273 62 S C 0.292 174.904 174.600 0.020 0.000 1.172 62 S CA -0.299 57.912 58.200 0.018 0.000 1.009 62 S CB 1.150 64.358 63.200 0.012 0.000 1.094 62 S HN 1.218 nan 8.310 nan 0.000 0.471 63 G N 3.133 111.943 108.800 0.017 0.000 2.536 63 G HA2 -0.347 3.605 3.960 -0.013 0.000 0.280 63 G HA3 -0.347 3.605 3.960 -0.013 0.000 0.280 63 G C 0.818 175.733 174.900 0.025 0.000 1.152 63 G CA 1.047 46.157 45.100 0.017 0.000 0.970 63 G HN 2.076 nan 8.290 nan 0.000 0.549 64 T N -1.254 113.316 114.554 0.026 0.000 3.122 64 T HA 0.572 4.914 4.350 -0.013 0.000 0.250 64 T C 0.763 175.484 174.700 0.035 0.000 1.067 64 T CA 1.231 63.350 62.100 0.031 0.000 0.966 64 T CB -0.267 68.617 68.868 0.027 0.000 1.002 64 T HN 1.948 nan 8.240 nan 0.000 0.542 65 S N 0.058 115.782 115.700 0.039 0.000 2.568 65 S HA 0.889 5.351 4.470 -0.013 0.000 0.293 65 S C -0.652 173.989 174.600 0.068 0.000 1.089 65 S CA -0.758 57.472 58.200 0.052 0.000 0.945 65 S CB 2.013 65.242 63.200 0.048 0.000 1.077 65 S HN 0.644 nan 8.310 nan 0.000 0.485 66 A N 1.135 124.019 122.820 0.106 0.000 2.435 66 A HA 0.955 5.267 4.320 -0.013 0.000 0.296 66 A C -0.414 177.311 177.584 0.236 0.000 1.147 66 A CA -0.866 51.268 52.037 0.162 0.000 0.775 66 A CB 1.727 20.852 19.000 0.208 0.000 1.340 66 A HN 0.879 nan 8.150 nan 0.000 0.427 67 T N 0.477 115.154 114.554 0.205 0.000 2.956 67 T HA 0.491 4.833 4.350 -0.013 0.000 0.312 67 T C -1.653 172.946 174.700 -0.168 0.000 1.151 67 T CA -0.286 61.863 62.100 0.082 0.000 1.024 67 T CB 1.271 70.136 68.868 -0.005 0.000 1.140 67 T HN 0.829 nan 8.240 nan 0.000 0.473 68 L N 3.436 124.352 121.223 -0.512 0.000 2.296 68 L HA 0.897 5.229 4.340 -0.013 0.000 0.286 68 L C -0.467 176.101 176.870 -0.503 0.000 1.023 68 L CA -0.385 53.949 54.840 -0.843 0.000 0.812 68 L CB 0.765 41.873 42.059 -1.585 0.000 1.223 68 L HN 0.750 nan 8.230 nan 0.000 0.421 69 A N 6.449 129.032 122.820 -0.395 0.000 2.318 69 A HA 0.794 5.106 4.320 -0.013 0.000 0.324 69 A C -0.791 176.562 177.584 -0.385 0.000 1.170 69 A CA -0.475 51.371 52.037 -0.318 0.000 0.810 69 A CB 0.519 19.387 19.000 -0.220 0.000 1.198 69 A HN 0.703 nan 8.150 nan 0.000 0.484 70 I N 2.455 122.758 120.570 -0.445 0.000 2.406 70 I HA 0.403 4.565 4.170 -0.013 0.000 0.290 70 I C 0.389 176.289 176.117 -0.362 0.000 0.999 70 I CA -0.352 60.585 61.300 -0.606 0.000 1.124 70 I CB 2.389 39.922 38.000 -0.779 0.000 1.289 70 I HN 0.765 nan 8.210 nan 0.000 0.441 71 T N 1.004 115.387 114.554 -0.284 0.000 2.945 71 T HA 0.621 4.963 4.350 -0.013 0.000 0.286 71 T C 0.732 175.350 174.700 -0.136 0.000 1.025 71 T CA -0.246 61.754 62.100 -0.167 0.000 1.039 71 T CB 1.727 70.529 68.868 -0.111 0.000 1.068 71 T HN 1.054 nan 8.240 nan 0.000 0.497 72 G N 0.916 109.660 108.800 -0.093 0.000 2.314 72 G HA2 -0.179 3.773 3.960 -0.013 0.000 0.292 72 G HA3 -0.179 3.773 3.960 -0.013 0.000 0.292 72 G C -0.085 174.776 174.900 -0.065 0.000 1.059 72 G CA -0.032 45.032 45.100 -0.061 0.000 0.982 72 G HN 1.100 nan 8.290 nan 0.000 0.505 73 L N -0.067 121.104 121.223 -0.087 0.000 2.640 73 L HA 0.282 4.614 4.340 -0.013 0.000 0.280 73 L C 0.721 177.570 176.870 -0.035 0.000 1.229 73 L CA 1.101 55.893 54.840 -0.081 0.000 0.919 73 L CB 0.390 42.398 42.059 -0.086 0.000 1.168 73 L HN 0.549 nan 8.230 nan 0.000 0.496 74 Q N 3.380 123.174 119.800 -0.011 0.000 2.348 74 Q HA 0.538 4.870 4.340 -0.013 0.000 0.271 74 Q C 0.853 176.863 176.000 0.016 0.000 1.067 74 Q CA -0.244 55.564 55.803 0.008 0.000 0.839 74 Q CB 1.635 30.389 28.738 0.027 0.000 1.354 74 Q HN 0.777 nan 8.270 nan 0.000 0.447 75 A N 1.482 124.303 122.820 0.001 0.000 1.978 75 A HA -0.232 4.080 4.320 -0.013 0.000 0.220 75 A C 1.525 179.118 177.584 0.014 0.000 1.170 75 A CA 2.052 54.086 52.037 -0.007 0.000 0.636 75 A CB -0.435 18.539 19.000 -0.043 0.000 0.810 75 A HN 0.812 nan 8.150 nan 0.000 0.448 76 E N 0.589 120.806 120.200 0.027 0.000 2.511 76 E HA -0.055 4.287 4.350 -0.013 0.000 0.196 76 E C 0.236 176.894 176.600 0.095 0.000 1.066 76 E CA 0.916 57.341 56.400 0.042 0.000 0.871 76 E CB -0.499 29.221 29.700 0.034 0.000 0.863 76 E HN 0.510 nan 8.360 nan 0.000 0.520 77 D N 1.088 121.566 120.400 0.129 0.000 2.340 77 D HA -0.021 4.611 4.640 -0.013 0.000 0.220 77 D C -0.253 176.193 176.300 0.243 0.000 1.039 77 D CA 0.171 54.311 54.000 0.233 0.000 0.866 77 D CB 0.016 40.935 40.800 0.198 0.000 0.913 77 D HN 0.404 nan 8.370 nan 0.000 0.523 78 E N 0.762 121.047 120.200 0.141 0.000 2.366 78 E HA 0.377 4.719 4.350 -0.013 0.000 0.266 78 E C -0.126 176.536 176.600 0.104 0.000 1.015 78 E CA 0.056 56.536 56.400 0.133 0.000 0.906 78 E CB 0.977 30.721 29.700 0.074 0.000 0.979 78 E HN 0.099 nan 8.360 nan 0.000 0.443 79 A N 3.770 126.659 122.820 0.116 0.000 2.490 79 A HA 0.276 4.588 4.320 -0.013 0.000 0.292 79 A C -1.687 175.868 177.584 -0.049 0.000 1.047 79 A CA -0.957 51.053 52.037 -0.045 0.000 0.632 79 A CB 1.071 19.926 19.000 -0.242 0.000 1.323 79 A HN 0.487 nan 8.150 nan 0.000 0.448 80 D N 0.201 120.525 120.400 -0.127 0.000 2.210 80 D HA 0.613 5.245 4.640 -0.013 0.000 0.249 80 D C -1.416 174.735 176.300 -0.248 0.000 1.078 80 D CA 0.872 54.819 54.000 -0.087 0.000 0.875 80 D CB 0.761 41.562 40.800 0.001 0.000 1.175 80 D HN 0.339 nan 8.370 nan 0.000 0.440 81 Y N 1.289 121.592 120.300 0.004 0.000 2.376 81 Y HA 0.384 4.925 4.550 -0.014 0.000 0.340 81 Y C -0.643 175.292 175.900 0.058 0.000 0.965 81 Y CA -0.841 57.374 58.100 0.192 0.000 1.078 81 Y CB 1.269 39.882 38.460 0.256 0.000 1.193 81 Y HN 0.252 nan 8.280 nan 0.000 0.452 82 Y N 1.939 122.562 120.300 0.539 0.000 2.409 82 Y HA 0.530 5.073 4.550 -0.013 0.000 0.343 82 Y C 0.120 176.180 175.900 0.266 0.000 0.973 82 Y CA -1.402 56.936 58.100 0.397 0.000 1.064 82 Y CB 1.333 40.022 38.460 0.382 0.000 1.207 82 Y HN 0.742 nan 8.280 nan 0.000 0.452 83 c N 2.069 120.628 118.600 -0.069 0.000 2.351 83 c HA 0.813 5.375 4.570 -0.013 0.000 0.359 83 c C -0.517 173.415 174.090 -0.263 0.000 1.193 83 c CA -0.598 55.302 56.329 -0.714 0.000 2.270 83 c CB 1.388 43.126 42.510 -1.287 0.000 2.369 83 c HN 0.851 nan 8.230 nan 0.000 0.553 84 Q N 1.269 120.833 119.800 -0.393 0.000 2.340 84 Q HA 0.600 4.932 4.340 -0.013 0.000 0.276 84 Q C -1.081 174.627 176.000 -0.488 0.000 1.048 84 Q CA 0.146 55.648 55.803 -0.502 0.000 0.832 84 Q CB 2.503 30.860 28.738 -0.634 0.000 1.373 84 Q HN 1.031 nan 8.270 nan 0.000 0.409 85 S N 1.747 117.120 115.700 -0.545 0.000 3.144 85 S HA 0.811 5.273 4.470 -0.013 0.000 0.325 85 S C -1.843 172.299 174.600 -0.764 0.000 1.161 85 S CA -0.241 57.680 58.200 -0.464 0.000 0.920 85 S CB 0.930 64.038 63.200 -0.153 0.000 1.340 85 S HN 0.495 nan 8.310 nan 0.000 0.681 86 Y N 0.657 120.797 120.300 -0.266 0.000 2.492 86 Y HA 0.549 5.091 4.550 -0.013 0.000 0.346 86 Y C -0.942 174.600 175.900 -0.596 0.000 0.997 86 Y CA -0.920 56.928 58.100 -0.419 0.000 1.025 86 Y CB 1.685 39.849 38.460 -0.494 0.000 1.263 86 Y HN 0.512 nan 8.280 nan 0.000 0.454 87 D N 2.186 122.438 120.400 -0.247 0.000 2.375 87 D HA 0.515 5.147 4.640 -0.013 0.000 0.259 87 D C 0.552 176.800 176.300 -0.088 0.000 1.235 87 D CA 0.766 54.673 54.000 -0.155 0.000 0.924 87 D CB 0.481 41.244 40.800 -0.062 0.000 1.143 87 D HN 0.918 nan 8.370 nan 0.000 0.529 88 R N 1.640 122.098 120.500 -0.070 0.000 4.031 88 R HA -0.245 4.087 4.340 -0.013 0.000 0.308 88 R C 1.346 177.648 176.300 0.003 0.000 0.242 88 R CA 1.742 57.853 56.100 0.018 0.000 1.038 88 R CB -2.515 nan 30.300 nan 0.000 1.023 88 R HN 0.784 nan 8.270 nan 0.000 0.549 89 S N 1.371 117.083 115.700 0.019 0.000 2.556 89 S HA 0.477 4.939 4.470 -0.013 0.000 0.216 89 S C 0.896 175.524 174.600 0.046 0.000 0.970 89 S CA 0.299 58.523 58.200 0.040 0.000 0.912 89 S CB -0.055 63.162 63.200 0.029 0.000 0.790 89 S HN 0.567 nan 8.310 nan 0.000 0.504 90 L N 2.346 123.574 121.223 0.010 0.000 2.380 90 L HA 0.413 4.745 4.340 -0.013 0.000 0.273 90 L C 0.292 177.123 176.870 -0.065 0.000 1.138 90 L CA -0.477 54.352 54.840 -0.019 0.000 0.832 90 L CB 0.346 42.385 42.059 -0.032 0.000 1.124 90 L HN 0.005 nan 8.230 nan 0.000 0.454 91 R N 1.987 122.420 120.500 -0.111 0.000 2.297 91 R HA 0.501 4.833 4.340 -0.013 0.000 0.308 91 R C -0.894 175.230 176.300 -0.294 0.000 1.029 91 R CA -0.359 55.555 56.100 -0.310 0.000 0.929 91 R CB 1.464 31.593 30.300 -0.285 0.000 1.046 91 R HN 0.302 nan 8.270 nan 0.000 0.461 92 V N 4.979 124.645 119.914 -0.412 0.000 2.448 92 V HA 0.457 4.569 4.120 -0.013 0.000 0.295 92 V C -0.740 175.136 176.094 -0.364 0.000 1.025 92 V CA -0.620 61.523 62.300 -0.263 0.000 0.859 92 V CB 1.140 32.850 31.823 -0.189 0.000 0.988 92 V HN 0.535 nan 8.190 nan 0.000 0.431 93 F N 2.189 122.077 119.950 -0.105 0.000 2.425 93 F HA 0.710 5.229 4.527 -0.013 0.000 0.331 93 F C 1.124 176.921 175.800 -0.004 0.000 1.085 93 F CA -0.181 57.782 58.000 -0.061 0.000 1.028 93 F CB 1.552 40.511 39.000 -0.068 0.000 1.177 93 F HN 0.589 nan 8.300 nan 0.000 0.487 94 G N 0.490 109.423 108.800 0.221 0.000 2.651 94 G HA2 0.361 4.313 3.960 -0.013 0.000 0.260 94 G HA3 0.361 4.313 3.960 -0.013 0.000 0.260 94 G C 0.953 176.025 174.900 0.287 0.000 1.216 94 G CA -0.224 44.981 45.100 0.175 0.000 0.913 94 G HN 0.917 nan 8.290 nan 0.000 0.535 95 G N -1.479 107.427 108.800 0.177 0.000 2.712 95 G HA2 0.489 4.441 3.960 -0.013 0.000 0.212 95 G HA3 0.489 4.441 3.960 -0.013 0.000 0.212 95 G C 0.893 175.860 174.900 0.112 0.000 1.142 95 G CA 0.895 46.099 45.100 0.175 0.000 0.789 95 G HN 1.945 nan 8.290 nan 0.000 0.535 96 G N -1.790 106.951 108.800 -0.099 0.000 2.770 96 G HA2 0.247 4.199 3.960 -0.013 0.000 0.686 96 G HA3 0.247 4.199 3.960 -0.013 0.000 0.686 96 G C -0.724 174.060 174.900 -0.193 0.000 1.180 96 G CA -0.407 44.363 45.100 -0.551 0.000 0.767 96 G HN 0.576 nan 8.290 nan 0.000 0.646 97 T N 2.090 116.563 114.554 -0.136 0.000 2.881 97 T HA 0.498 4.840 4.350 -0.013 0.000 0.291 97 T C 0.024 174.771 174.700 0.078 0.000 0.990 97 T CA -0.693 61.426 62.100 0.030 0.000 0.976 97 T CB 1.755 70.693 68.868 0.116 0.000 0.970 97 T HN 0.691 nan 8.240 nan 0.000 0.438 98 K N 4.139 124.581 120.400 0.070 0.000 2.285 98 K HA 0.333 4.645 4.320 -0.013 0.000 0.286 98 K C -0.566 176.113 176.600 0.132 0.000 1.072 98 K CA -0.644 55.701 56.287 0.097 0.000 0.913 98 K CB 0.502 33.046 32.500 0.074 0.000 1.067 98 K HN 0.430 nan 8.250 nan 0.000 0.479 99 L N 4.710 126.052 121.223 0.199 0.000 2.276 99 L HA 0.319 4.651 4.340 -0.013 0.000 0.286 99 L C -0.811 176.137 176.870 0.130 0.000 1.061 99 L CA 0.144 55.080 54.840 0.160 0.000 0.807 99 L CB 1.466 43.661 42.059 0.226 0.000 1.177 99 L HN 0.672 nan 8.230 nan 0.000 0.429 100 T N 4.385 118.996 114.554 0.095 0.000 2.823 100 T HA 0.446 4.788 4.350 -0.013 0.000 0.279 100 T C -0.261 174.484 174.700 0.076 0.000 0.998 100 T CA -0.345 61.816 62.100 0.102 0.000 0.994 100 T CB 1.978 70.912 68.868 0.110 0.000 0.960 100 T HN 0.370 nan 8.240 nan 0.000 0.448 101 V N 5.120 125.078 119.914 0.073 0.000 2.407 101 V HA 0.378 4.490 4.120 -0.013 0.000 0.278 101 V C 0.373 176.502 176.094 0.058 0.000 1.037 101 V CA -0.743 61.582 62.300 0.042 0.000 0.900 101 V CB 0.835 32.669 31.823 0.019 0.000 0.983 101 V HN 0.715 nan 8.190 nan 0.000 0.459 102 L N 5.487 126.739 121.223 0.048 0.000 2.475 102 L HA 0.527 4.859 4.340 -0.013 0.000 0.253 102 L C 1.086 177.985 176.870 0.048 0.000 1.198 102 L CA -0.755 54.123 54.840 0.063 0.000 0.814 102 L CB 0.167 42.253 42.059 0.044 0.000 1.134 102 L HN 0.599 nan 8.230 nan 0.000 0.478 103 R N -0.584 119.955 120.500 0.066 0.000 3.770 103 R HA -0.166 4.166 4.340 -0.013 0.000 0.305 103 R C -0.472 175.850 176.300 0.037 0.000 1.184 103 R CA 0.585 56.716 56.100 0.052 0.000 0.823 103 R CB -2.179 28.137 30.300 0.027 0.000 1.285 103 R HN 0.719 nan 8.270 nan 0.000 0.499 104 Q N 1.807 121.627 119.800 0.034 0.000 2.293 104 Q HA 0.297 4.629 4.340 -0.013 0.000 0.251 104 Q C -1.636 174.363 176.000 -0.001 0.000 0.930 104 Q CA -1.532 54.224 55.803 -0.079 0.000 0.893 104 Q CB 0.743 29.280 28.738 -0.335 0.000 1.215 104 Q HN 0.030 nan 8.270 nan 0.000 0.425 105 P HA -0.052 nan 4.420 nan 0.000 0.268 105 P C -0.734 176.669 177.300 0.171 0.000 1.205 105 P CA 0.019 63.157 63.100 0.064 0.000 0.771 105 P CB 0.615 32.333 31.700 0.030 0.000 0.858 106 K N 1.929 122.456 120.400 0.211 0.000 2.451 106 K HA 0.309 4.621 4.320 -0.013 0.000 0.280 106 K C -0.547 176.211 176.600 0.263 0.000 1.020 106 K CA -0.217 56.245 56.287 0.292 0.000 1.008 106 K CB 0.128 32.741 32.500 0.188 0.000 0.917 106 K HN 0.568 nan 8.250 nan 0.000 0.478 107 A N 3.563 126.587 122.820 0.340 0.000 2.304 107 A HA 0.584 4.896 4.320 -0.013 0.000 0.314 107 A C -0.585 177.132 177.584 0.221 0.000 1.187 107 A CA -0.703 51.474 52.037 0.235 0.000 0.810 107 A CB 1.274 20.397 19.000 0.204 0.000 1.183 107 A HN 0.836 nan 8.150 nan 0.000 0.487 108 A N 4.315 127.225 122.820 0.151 0.000 2.371 108 A HA 0.699 5.011 4.320 -0.013 0.000 0.257 108 A C -2.195 175.385 177.584 -0.006 0.000 1.089 108 A CA -1.308 50.781 52.037 0.085 0.000 0.794 108 A CB -0.246 18.807 19.000 0.088 0.000 1.029 108 A HN 0.640 nan 8.150 nan 0.000 0.488 109 P HA 0.201 nan 4.420 nan 0.000 0.275 109 P C -0.557 176.730 177.300 -0.022 0.000 1.228 109 P CA -0.150 62.919 63.100 -0.052 0.000 0.786 109 P CB 0.939 32.472 31.700 -0.279 0.000 0.927 110 S N 0.858 116.572 115.700 0.022 0.000 2.513 110 S HA 0.349 4.811 4.470 -0.013 0.000 0.276 110 S C 0.101 174.686 174.600 -0.025 0.000 1.254 110 S CA -0.556 57.643 58.200 -0.002 0.000 1.053 110 S CB 0.574 63.785 63.200 0.017 0.000 0.958 110 S HN 0.219 nan 8.310 nan 0.000 0.491 111 V N 3.576 123.452 119.914 -0.063 0.000 2.448 111 V HA 0.511 4.623 4.120 -0.013 0.000 0.295 111 V C -0.037 175.990 176.094 -0.110 0.000 1.025 111 V CA -0.559 61.684 62.300 -0.095 0.000 0.859 111 V CB 1.892 33.636 31.823 -0.132 0.000 0.988 111 V HN 0.901 nan 8.190 nan 0.000 0.431 112 T N 6.081 120.560 114.554 -0.124 0.000 2.824 112 T HA 0.642 4.984 4.350 -0.013 0.000 0.282 112 T C -0.927 173.625 174.700 -0.248 0.000 0.993 112 T CA -0.328 61.646 62.100 -0.211 0.000 0.967 112 T CB 1.515 70.267 68.868 -0.192 0.000 0.960 112 T HN 0.417 nan 8.240 nan 0.000 0.441 113 L N 3.754 124.790 121.223 -0.311 0.000 2.362 113 L HA 0.767 5.099 4.340 -0.013 0.000 0.275 113 L C -1.849 174.857 176.870 -0.273 0.000 0.998 113 L CA -0.714 54.012 54.840 -0.190 0.000 0.820 113 L CB 0.733 42.732 42.059 -0.099 0.000 1.270 113 L HN 0.522 nan 8.230 nan 0.000 0.415 114 F N 6.217 126.174 119.950 0.011 0.000 2.458 114 F HA 0.652 5.171 4.527 -0.012 0.000 0.336 114 F C -1.888 173.894 175.800 -0.030 0.000 1.114 114 F CA -1.782 56.217 58.000 -0.002 0.000 0.987 114 F CB 1.425 40.410 39.000 -0.025 0.000 1.130 114 F HN 0.436 nan 8.300 nan 0.000 0.458 115 P HA 0.141 nan 4.420 nan 0.000 0.272 115 P C -2.704 174.475 177.300 -0.201 0.000 1.240 115 P CA -1.335 61.722 63.100 -0.072 0.000 0.791 115 P CB -0.062 31.711 31.700 0.122 0.000 0.978 116 P HA -0.009 nan 4.420 nan 0.000 0.264 116 P C 0.286 177.473 177.300 -0.189 0.000 1.183 116 P CA 0.397 63.261 63.100 -0.393 0.000 0.763 116 P CB -0.021 31.292 31.700 -0.645 0.000 0.807 117 S N 1.108 116.738 115.700 -0.117 0.000 2.585 117 S HA 0.075 4.537 4.470 -0.013 0.000 0.273 117 S C 1.442 176.020 174.600 -0.036 0.000 1.339 117 S CA 0.111 58.278 58.200 -0.056 0.000 1.028 117 S CB 0.381 63.546 63.200 -0.059 0.000 0.906 117 S HN 0.497 nan 8.310 nan 0.000 0.528 118 S N 0.612 116.315 115.700 0.004 0.000 2.399 118 S HA -0.199 4.263 4.470 -0.013 0.000 0.231 118 S C 1.596 176.199 174.600 0.005 0.000 1.022 118 S CA 1.039 59.253 58.200 0.023 0.000 0.983 118 S CB -0.768 62.454 63.200 0.037 0.000 0.803 118 S HN 0.878 nan 8.310 nan 0.000 0.480 119 E N 1.481 121.676 120.200 -0.008 0.000 2.085 119 E HA -0.243 4.099 4.350 -0.013 0.000 0.194 119 E C 2.189 178.775 176.600 -0.023 0.000 0.994 119 E CA 1.409 57.800 56.400 -0.014 0.000 0.801 119 E CB -0.222 29.466 29.700 -0.020 0.000 0.743 119 E HN 0.779 nan 8.360 nan 0.000 0.453 120 E N 0.083 120.259 120.200 -0.039 0.000 2.106 120 E HA -0.168 4.174 4.350 -0.013 0.000 0.192 120 E C 2.183 178.758 176.600 -0.042 0.000 0.984 120 E CA 0.629 56.999 56.400 -0.050 0.000 0.806 120 E CB -0.007 29.646 29.700 -0.078 0.000 0.750 120 E HN 0.324 nan 8.360 nan 0.000 0.458 121 L N 0.817 122.020 121.223 -0.033 0.000 2.191 121 L HA -0.193 4.139 4.340 -0.013 0.000 0.212 121 L C 2.700 179.575 176.870 0.009 0.000 1.103 121 L CA 0.747 55.584 54.840 -0.005 0.000 0.769 121 L CB -0.297 41.782 42.059 0.032 0.000 0.908 121 L HN 0.169 nan 8.230 nan 0.000 0.438 122 Q N -0.047 119.756 119.800 0.005 0.000 2.124 122 Q HA -0.126 4.206 4.340 -0.013 0.000 0.202 122 Q C 2.278 178.277 176.000 -0.001 0.000 0.977 122 Q CA 1.577 57.383 55.803 0.006 0.000 0.850 122 Q CB -0.241 28.499 28.738 0.003 0.000 0.901 122 Q HN 0.528 nan 8.270 nan 0.000 0.429 123 A N 0.831 123.645 122.820 -0.010 0.000 2.248 123 A HA -0.101 4.211 4.320 -0.013 0.000 0.210 123 A C 0.610 178.186 177.584 -0.013 0.000 1.174 123 A CA 0.813 52.841 52.037 -0.014 0.000 0.750 123 A CB -0.652 18.334 19.000 -0.023 0.000 0.780 123 A HN 0.602 nan 8.150 nan 0.000 0.478 124 N N -2.366 116.330 118.700 -0.006 0.000 2.776 124 N HA -0.162 4.570 4.740 -0.013 0.000 0.249 124 N C -0.433 175.071 175.510 -0.011 0.000 1.111 124 N CA 1.557 54.607 53.050 -0.001 0.000 0.711 124 N CB -1.037 37.450 38.487 0.001 0.000 1.065 124 N HN 0.667 nan 8.380 nan 0.000 0.556 125 K N -0.711 119.673 120.400 -0.027 0.000 2.480 125 K HA 0.886 5.198 4.320 -0.013 0.000 0.258 125 K C -1.466 175.084 176.600 -0.084 0.000 0.990 125 K CA -0.261 55.997 56.287 -0.049 0.000 0.857 125 K CB 1.984 34.452 32.500 -0.053 0.000 1.384 125 K HN 0.121 nan 8.250 nan 0.000 0.446 126 A N 1.115 123.860 122.820 -0.124 0.000 2.456 126 A HA 0.554 4.866 4.320 -0.013 0.000 0.288 126 A C -1.339 176.099 177.584 -0.245 0.000 1.042 126 A CA -0.598 51.303 52.037 -0.226 0.000 0.738 126 A CB 1.469 20.304 19.000 -0.275 0.000 1.266 126 A HN 0.462 nan 8.150 nan 0.000 0.407 127 T N 2.850 117.261 114.554 -0.239 0.000 2.812 127 T HA 0.576 4.918 4.350 -0.013 0.000 0.282 127 T C -0.725 173.837 174.700 -0.231 0.000 0.990 127 T CA -0.297 61.696 62.100 -0.180 0.000 0.960 127 T CB 0.865 69.712 68.868 -0.036 0.000 0.948 127 T HN 0.387 nan 8.240 nan 0.000 0.438 128 L N 3.341 124.405 121.223 -0.265 0.000 2.295 128 L HA 0.602 4.934 4.340 -0.013 0.000 0.285 128 L C -0.328 176.540 176.870 -0.003 0.000 1.035 128 L CA -0.518 54.223 54.840 -0.164 0.000 0.806 128 L CB 1.631 43.566 42.059 -0.207 0.000 1.214 128 L HN 0.408 nan 8.230 nan 0.000 0.426 129 V N 2.218 122.181 119.914 0.081 0.000 2.376 129 V HA 0.277 4.389 4.120 -0.013 0.000 0.287 129 V C -0.512 175.627 176.094 0.074 0.000 1.015 129 V CA -0.612 61.659 62.300 -0.049 0.000 0.834 129 V CB 1.572 33.374 31.823 -0.035 0.000 1.001 129 V HN 0.865 nan 8.190 nan 0.000 0.428 130 c N 7.771 126.400 118.600 0.048 0.000 2.239 130 c HA 0.654 5.216 4.570 -0.013 0.000 0.325 130 c C -0.117 173.929 174.090 -0.073 0.000 1.231 130 c CA -0.551 55.747 56.329 -0.052 0.000 1.652 130 c CB -0.993 41.390 42.510 -0.212 0.000 2.284 130 c HN 0.825 nan 8.230 nan 0.000 0.499 131 L N 7.447 128.647 121.223 -0.039 0.000 2.296 131 L HA 0.613 4.945 4.340 -0.013 0.000 0.286 131 L C -0.383 176.490 176.870 0.006 0.000 1.023 131 L CA -0.358 54.488 54.840 0.010 0.000 0.812 131 L CB 1.273 43.373 42.059 0.068 0.000 1.223 131 L HN 0.534 nan 8.230 nan 0.000 0.421 132 I N 2.872 123.475 120.570 0.055 0.000 2.410 132 I HA 0.420 4.582 4.170 -0.013 0.000 0.286 132 I C -0.122 176.139 176.117 0.240 0.000 1.009 132 I CA -0.070 61.274 61.300 0.073 0.000 1.111 132 I CB 1.906 39.897 38.000 -0.014 0.000 1.262 132 I HN 0.646 nan 8.210 nan 0.000 0.443 133 S N 2.689 118.522 115.700 0.221 0.000 2.627 133 S HA 0.536 4.998 4.470 -0.013 0.000 0.283 133 S C -0.510 174.232 174.600 0.237 0.000 1.127 133 S CA -0.726 57.611 58.200 0.229 0.000 0.863 133 S CB 2.097 65.364 63.200 0.111 0.000 1.121 133 S HN 0.692 nan 8.310 nan 0.000 0.479 134 D N 0.177 120.648 120.400 0.119 0.000 2.800 134 D HA -0.132 4.500 4.640 -0.013 0.000 0.232 134 D C -0.371 176.018 176.300 0.148 0.000 1.137 134 D CA 1.355 55.401 54.000 0.077 0.000 0.718 134 D CB -1.848 38.994 40.800 0.069 0.000 1.084 134 D HN 0.575 nan 8.370 nan 0.000 0.432 135 F N -0.942 119.031 119.950 0.039 0.000 2.483 135 F HA 0.751 5.269 4.527 -0.015 0.000 0.329 135 F C -0.464 175.456 175.800 0.201 0.000 1.064 135 F CA -1.372 56.606 58.000 -0.036 0.000 0.986 135 F CB 1.243 40.027 39.000 -0.361 0.000 1.218 135 F HN -0.088 nan 8.300 nan 0.000 0.484 136 Y N 2.378 122.853 120.300 0.292 0.000 2.436 136 Y HA 0.451 4.991 4.550 -0.017 0.000 0.327 136 Y C -2.918 173.220 175.900 0.396 0.000 1.138 136 Y CA -2.312 55.974 58.100 0.309 0.000 1.042 136 Y CB 2.227 40.810 38.460 0.205 0.000 1.302 136 Y HN 0.526 nan 8.280 nan 0.000 0.439 137 P HA 0.167 nan 4.420 nan 0.000 0.277 137 P C 0.370 177.489 177.300 -0.303 0.000 1.276 137 P CA 0.135 62.745 63.100 -0.816 0.000 0.788 137 P CB 0.830 32.160 31.700 -0.616 0.000 1.114 138 G N -1.119 107.239 108.800 -0.737 0.000 3.234 138 G HA2 0.313 4.265 3.960 -0.013 0.000 0.221 138 G HA3 0.313 4.265 3.960 -0.013 0.000 0.221 138 G C 0.375 175.142 174.900 -0.223 0.000 1.229 138 G CA 0.081 44.604 45.100 -0.962 0.000 0.909 138 G HN 0.726 nan 8.290 nan 0.000 0.510 139 A N -0.063 122.745 122.820 -0.020 0.000 2.337 139 A HA 0.820 5.132 4.320 -0.013 0.000 0.329 139 A C -0.400 177.217 177.584 0.054 0.000 1.146 139 A CA -0.519 51.523 52.037 0.008 0.000 0.800 139 A CB 1.801 20.770 19.000 -0.053 0.000 1.220 139 A HN 0.872 nan 8.150 nan 0.000 0.472 140 V N -1.023 118.872 119.914 -0.031 0.000 3.114 140 V HA 0.864 4.976 4.120 -0.013 0.000 0.308 140 V C -0.338 175.705 176.094 -0.086 0.000 1.168 140 V CA -0.640 61.583 62.300 -0.128 0.000 1.015 140 V CB 1.498 33.086 31.823 -0.391 0.000 1.050 140 V HN 0.766 nan 8.190 nan 0.000 0.433 141 T N 1.647 116.146 114.554 -0.092 0.000 2.829 141 T HA 0.745 5.087 4.350 -0.013 0.000 0.280 141 T C -0.709 173.935 174.700 -0.093 0.000 0.999 141 T CA -0.430 61.632 62.100 -0.064 0.000 0.983 141 T CB 1.660 70.498 68.868 -0.051 0.000 0.968 141 T HN 0.743 nan 8.240 nan 0.000 0.446 142 V N 2.236 122.109 119.914 -0.070 0.000 2.531 142 V HA 0.874 4.987 4.120 -0.013 0.000 0.301 142 V C -0.271 175.783 176.094 -0.066 0.000 1.034 142 V CA -0.728 61.500 62.300 -0.119 0.000 0.865 142 V CB 1.517 33.287 31.823 -0.089 0.000 0.995 142 V HN 1.112 nan 8.190 nan 0.000 0.424 143 A N 3.924 126.662 122.820 -0.137 0.000 2.498 143 A HA 0.927 5.239 4.320 -0.013 0.000 0.298 143 A C -2.006 175.521 177.584 -0.095 0.000 1.075 143 A CA -0.587 51.441 52.037 -0.016 0.000 0.714 143 A CB 1.398 20.397 19.000 -0.001 0.000 1.299 143 A HN 0.757 nan 8.150 nan 0.000 0.407 144 W N 0.783 122.098 121.300 0.024 0.000 2.666 144 W HA 0.691 5.347 4.660 -0.008 0.000 0.334 144 W C -0.291 176.250 176.519 0.037 0.000 1.051 144 W CA -0.291 57.083 57.345 0.048 0.000 1.224 144 W CB 2.264 31.771 29.460 0.079 0.000 1.405 144 W HN 0.520 nan 8.180 nan 0.000 0.513 145 K N 1.943 122.508 120.400 0.275 0.000 2.324 145 K HA 0.762 5.074 4.320 -0.013 0.000 0.253 145 K C -0.789 175.819 176.600 0.014 0.000 0.932 145 K CA -0.731 55.625 56.287 0.115 0.000 0.799 145 K CB 2.011 34.535 32.500 0.039 0.000 1.154 145 K HN 0.394 nan 8.250 nan 0.000 0.425 146 A N 3.272 125.979 122.820 -0.188 0.000 2.273 146 A HA 0.490 4.802 4.320 -0.013 0.000 0.320 146 A C -0.210 177.164 177.584 -0.349 0.000 1.358 146 A CA -0.293 51.345 52.037 -0.666 0.000 0.910 146 A CB -0.105 18.414 19.000 -0.801 0.000 1.159 146 A HN 0.846 nan 8.150 nan 0.000 0.526 147 D N 2.198 122.424 120.400 -0.289 0.000 4.372 147 D HA -0.268 4.364 4.640 -0.013 0.000 0.169 147 D C 1.347 177.605 176.300 -0.069 0.000 0.680 147 D CA 2.713 56.647 54.000 -0.109 0.000 1.152 147 D CB -1.182 39.601 40.800 -0.028 0.000 0.585 147 D HN 0.888 nan 8.370 nan 0.000 0.493 148 G N -0.219 108.557 108.800 -0.040 0.000 2.944 148 G HA2 0.313 4.265 3.960 -0.013 0.000 0.220 148 G HA3 0.313 4.265 3.960 -0.013 0.000 0.220 148 G C 0.275 175.165 174.900 -0.016 0.000 1.100 148 G CA 0.959 46.045 45.100 -0.024 0.000 0.780 148 G HN 0.609 nan 8.290 nan 0.000 0.539 149 S N 1.740 117.429 115.700 -0.019 0.000 2.586 149 S HA 0.575 5.037 4.470 -0.013 0.000 0.274 149 S C -2.585 172.018 174.600 0.006 0.000 1.281 149 S CA -1.441 56.757 58.200 -0.003 0.000 1.035 149 S CB 2.124 65.327 63.200 0.006 0.000 0.962 149 S HN 0.048 nan 8.310 nan 0.000 0.512 150 P HA 0.192 nan 4.420 nan 0.000 0.271 150 P C -0.922 176.418 177.300 0.068 0.000 1.216 150 P CA -0.362 62.772 63.100 0.056 0.000 0.776 150 P CB 0.677 32.407 31.700 0.050 0.000 0.881 151 V N 5.128 125.111 119.914 0.115 0.000 2.417 151 V HA 0.210 4.322 4.120 -0.013 0.000 0.291 151 V C 1.201 177.357 176.094 0.104 0.000 1.024 151 V CA -0.181 62.182 62.300 0.104 0.000 0.861 151 V CB 1.613 33.520 31.823 0.141 0.000 0.985 151 V HN 0.541 nan 8.190 nan 0.000 0.436 152 K N 2.637 123.076 120.400 0.064 0.000 2.306 152 K HA 0.389 4.701 4.320 -0.013 0.000 0.200 152 K C 0.856 177.474 176.600 0.030 0.000 1.083 152 K CA 0.623 56.944 56.287 0.057 0.000 0.959 152 K CB 0.520 33.047 32.500 0.045 0.000 0.994 152 K HN 0.689 nan 8.250 nan 0.000 0.492 153 A N 0.273 123.102 122.820 0.014 0.000 2.371 153 A HA 0.482 4.794 4.320 -0.013 0.000 0.257 153 A C 0.902 178.461 177.584 -0.042 0.000 1.089 153 A CA 0.702 52.736 52.037 -0.005 0.000 0.794 153 A CB -0.108 18.892 19.000 0.001 0.000 1.029 153 A HN 0.514 nan 8.150 nan 0.000 0.488 154 G N 0.296 109.067 108.800 -0.048 0.000 2.143 154 G HA2 -0.128 3.824 3.960 -0.013 0.000 0.249 154 G HA3 -0.128 3.824 3.960 -0.013 0.000 0.249 154 G C 0.053 174.882 174.900 -0.117 0.000 0.981 154 G CA 0.149 45.198 45.100 -0.085 0.000 0.665 154 G HN 1.379 nan 8.290 nan 0.000 0.528 155 V N 0.916 120.785 119.914 -0.076 0.000 2.439 155 V HA 0.637 4.749 4.120 -0.013 0.000 0.282 155 V C -0.215 175.905 176.094 0.043 0.000 1.039 155 V CA -0.680 61.591 62.300 -0.049 0.000 0.913 155 V CB 1.780 33.621 31.823 0.031 0.000 0.983 155 V HN 0.264 nan 8.190 nan 0.000 0.460 156 E N 2.754 123.013 120.200 0.099 0.000 2.220 156 E HA 0.445 4.787 4.350 -0.013 0.000 0.256 156 E C -0.843 175.890 176.600 0.221 0.000 0.881 156 E CA -0.354 56.120 56.400 0.123 0.000 0.766 156 E CB 2.139 31.885 29.700 0.077 0.000 1.187 156 E HN 0.645 nan 8.360 nan 0.000 0.419 157 T N 1.632 116.296 114.554 0.183 0.000 2.829 157 T HA 0.375 4.717 4.350 -0.013 0.000 0.280 157 T C 0.388 175.181 174.700 0.156 0.000 0.999 157 T CA -0.712 61.505 62.100 0.195 0.000 0.983 157 T CB 1.370 70.336 68.868 0.163 0.000 0.968 157 T HN 0.451 nan 8.240 nan 0.000 0.446 158 T N 0.660 115.317 114.554 0.171 0.000 2.828 158 T HA 0.350 4.692 4.350 -0.013 0.000 0.290 158 T C 0.384 175.162 174.700 0.129 0.000 1.019 158 T CA -0.619 61.566 62.100 0.141 0.000 1.031 158 T CB 0.333 69.295 68.868 0.157 0.000 1.001 158 T HN 0.415 nan 8.240 nan 0.000 0.531 159 T N 3.882 118.504 114.554 0.113 0.000 2.884 159 T HA 0.390 4.732 4.350 -0.013 0.000 0.298 159 T C -2.198 172.592 174.700 0.150 0.000 0.998 159 T CA -0.600 61.567 62.100 0.112 0.000 1.124 159 T CB 0.504 69.425 68.868 0.089 0.000 0.931 159 T HN 0.542 nan 8.240 nan 0.000 0.531 160 P HA 0.253 nan 4.420 nan 0.000 0.271 160 P C -0.873 176.599 177.300 0.288 0.000 1.218 160 P CA -0.373 62.886 63.100 0.264 0.000 0.780 160 P CB 0.527 32.392 31.700 0.274 0.000 0.901 161 S N 0.717 116.568 115.700 0.253 0.000 2.549 161 S HA 0.501 4.963 4.470 -0.013 0.000 0.280 161 S C -0.786 173.785 174.600 -0.048 0.000 1.109 161 S CA -1.099 57.195 58.200 0.156 0.000 0.905 161 S CB 1.635 64.883 63.200 0.081 0.000 1.081 161 S HN 0.281 nan 8.310 nan 0.000 0.477 162 K N 1.351 121.591 120.400 -0.267 0.000 2.276 162 K HA 0.231 4.543 4.320 -0.013 0.000 0.283 162 K C -0.027 176.395 176.600 -0.296 0.000 1.044 162 K CA -0.213 55.713 56.287 -0.601 0.000 0.944 162 K CB 0.504 32.640 32.500 -0.607 0.000 1.012 162 K HN 0.688 nan 8.250 nan 0.000 0.472 163 Q N 0.869 120.496 119.800 -0.287 0.000 2.237 163 Q HA 0.076 4.408 4.340 -0.013 0.000 0.219 163 Q C 1.372 177.291 176.000 -0.134 0.000 0.999 163 Q CA -0.283 55.426 55.803 -0.157 0.000 0.959 163 Q CB 1.128 29.792 28.738 -0.123 0.000 1.173 163 Q HN 0.845 nan 8.270 nan 0.000 0.527 164 S N 0.164 115.813 115.700 -0.085 0.000 2.370 164 S HA -0.271 4.191 4.470 -0.013 0.000 0.226 164 S C 1.305 175.865 174.600 -0.067 0.000 1.033 164 S CA 1.932 60.093 58.200 -0.065 0.000 1.011 164 S CB -0.856 62.318 63.200 -0.044 0.000 0.852 164 S HN 0.856 nan 8.310 nan 0.000 0.457 165 N N 1.480 120.138 118.700 -0.069 0.000 2.609 165 N HA -0.117 4.615 4.740 -0.013 0.000 0.190 165 N C -0.002 175.456 175.510 -0.087 0.000 1.157 165 N CA 0.689 53.700 53.050 -0.065 0.000 0.918 165 N CB -0.416 38.040 38.487 -0.051 0.000 0.978 165 N HN 0.274 nan 8.380 nan 0.000 0.448 166 N N -0.772 117.857 118.700 -0.117 0.000 2.936 166 N HA -0.145 4.587 4.740 -0.013 0.000 0.236 166 N C -0.924 174.506 175.510 -0.133 0.000 0.930 166 N CA 1.122 54.088 53.050 -0.140 0.000 0.966 166 N CB -0.973 37.443 38.487 -0.117 0.000 1.090 166 N HN 0.560 nan 8.380 nan 0.000 0.592 167 K N -0.559 119.770 120.400 -0.119 0.000 2.148 167 K HA 0.463 4.775 4.320 -0.013 0.000 0.239 167 K C -0.256 176.171 176.600 -0.288 0.000 1.018 167 K CA -0.404 55.862 56.287 -0.036 0.000 0.923 167 K CB 0.585 33.084 32.500 -0.002 0.000 1.117 167 K HN -0.041 nan 8.250 nan 0.000 0.477 168 Y N -0.368 119.655 120.300 -0.460 0.000 2.496 168 Y HA 0.550 5.093 4.550 -0.011 0.000 0.331 168 Y C -0.063 175.380 175.900 -0.763 0.000 1.140 168 Y CA -0.833 56.860 58.100 -0.679 0.000 1.166 168 Y CB 1.951 39.825 38.460 -0.977 0.000 1.249 168 Y HN 0.566 nan 8.280 nan 0.000 0.479 169 A N 0.905 123.620 122.820 -0.174 0.000 2.435 169 A HA 0.967 5.279 4.320 -0.013 0.000 0.304 169 A C -1.254 176.473 177.584 0.238 0.000 1.064 169 A CA -0.208 51.872 52.037 0.073 0.000 0.727 169 A CB 1.201 20.233 19.000 0.053 0.000 1.284 169 A HN 0.943 nan 8.150 nan 0.000 0.415 170 A N 0.489 123.511 122.820 0.337 0.000 2.583 170 A HA 0.955 5.267 4.320 -0.013 0.000 0.289 170 A C -0.504 177.188 177.584 0.179 0.000 1.151 170 A CA -0.410 51.787 52.037 0.267 0.000 0.695 170 A CB 1.334 20.528 19.000 0.323 0.000 1.290 170 A HN 1.448 nan 8.150 nan 0.000 0.419 171 S N -0.550 115.246 115.700 0.161 0.000 2.541 171 S HA 0.776 5.238 4.470 -0.013 0.000 0.271 171 S C -0.819 173.872 174.600 0.152 0.000 1.133 171 S CA -0.473 57.797 58.200 0.116 0.000 0.876 171 S CB 1.739 65.056 63.200 0.196 0.000 1.105 171 S HN 1.212 nan 8.310 nan 0.000 0.470 172 S N 0.968 116.721 115.700 0.089 0.000 2.547 172 S HA 0.775 5.237 4.470 -0.013 0.000 0.281 172 S C -2.130 172.590 174.600 0.199 0.000 1.118 172 S CA -0.444 57.920 58.200 0.274 0.000 0.947 172 S CB 0.612 64.019 63.200 0.345 0.000 1.053 172 S HN 0.544 nan 8.310 nan 0.000 0.482 173 Y N 2.678 123.109 120.300 0.219 0.000 2.376 173 Y HA 0.662 5.204 4.550 -0.013 0.000 0.340 173 Y C -0.487 175.295 175.900 -0.197 0.000 0.965 173 Y CA -0.881 57.246 58.100 0.047 0.000 1.078 173 Y CB 1.794 40.253 38.460 -0.002 0.000 1.193 173 Y HN 0.567 nan 8.280 nan 0.000 0.452 174 L N 2.643 123.632 121.223 -0.390 0.000 2.333 174 L HA 0.661 4.993 4.340 -0.013 0.000 0.280 174 L C -0.706 175.928 176.870 -0.393 0.000 1.004 174 L CA -0.220 54.214 54.840 -0.676 0.000 0.820 174 L CB 1.570 42.767 42.059 -1.437 0.000 1.247 174 L HN 0.507 nan 8.230 nan 0.000 0.416 175 S N 5.951 121.493 115.700 -0.264 0.000 2.442 175 S HA 0.783 5.245 4.470 -0.013 0.000 0.297 175 S C -0.475 174.019 174.600 -0.175 0.000 1.131 175 S CA -0.448 57.642 58.200 -0.183 0.000 1.092 175 S CB 0.666 63.796 63.200 -0.116 0.000 0.998 175 S HN 0.550 nan 8.310 nan 0.000 0.478 176 L N 1.970 123.094 121.223 -0.166 0.000 2.309 176 L HA 0.619 4.951 4.340 -0.013 0.000 0.261 176 L C 0.503 177.348 176.870 -0.042 0.000 1.021 176 L CA -1.077 53.704 54.840 -0.099 0.000 0.823 176 L CB 2.153 44.136 42.059 -0.126 0.000 1.366 176 L HN 0.591 nan 8.230 nan 0.000 0.423 177 T N -3.219 111.347 114.554 0.019 0.000 2.899 177 T HA 0.287 4.629 4.350 -0.013 0.000 0.284 177 T C -2.123 172.628 174.700 0.085 0.000 1.004 177 T CA -1.726 60.395 62.100 0.036 0.000 1.043 177 T CB 1.407 70.303 68.868 0.046 0.000 1.013 177 T HN 0.311 nan 8.240 nan 0.000 0.518 178 P HA -0.155 nan 4.420 nan 0.000 0.217 178 P C 1.333 178.752 177.300 0.198 0.000 1.148 178 P CA 1.358 64.558 63.100 0.166 0.000 0.828 178 P CB 0.014 31.784 31.700 0.115 0.000 0.783 179 E N 0.027 120.305 120.200 0.129 0.000 2.072 179 E HA -0.212 4.130 4.350 -0.013 0.000 0.191 179 E C 2.018 178.703 176.600 0.141 0.000 0.985 179 E CA 1.119 57.582 56.400 0.106 0.000 0.801 179 E CB -1.375 28.366 29.700 0.068 0.000 0.750 179 E HN 0.240 nan 8.360 nan 0.000 0.452 180 Q N -0.187 119.723 119.800 0.182 0.000 2.096 180 Q HA -0.160 4.172 4.340 -0.013 0.000 0.204 180 Q C 1.886 178.155 176.000 0.448 0.000 0.982 180 Q CA 1.620 57.593 55.803 0.283 0.000 0.850 180 Q CB -0.434 28.456 28.738 0.254 0.000 0.901 180 Q HN 0.583 nan 8.270 nan 0.000 0.422 181 W N 1.765 123.159 121.300 0.157 0.000 2.355 181 W HA -0.191 4.461 4.660 -0.015 0.000 0.309 181 W C 1.767 178.429 176.519 0.239 0.000 1.206 181 W CA 1.116 58.559 57.345 0.164 0.000 1.284 181 W CB -0.046 29.413 29.460 -0.002 0.000 1.145 181 W HN 0.022 nan 8.180 nan 0.000 0.502 182 K N 0.833 121.229 120.400 -0.006 0.000 2.211 182 K HA -0.135 4.177 4.320 -0.013 0.000 0.203 182 K C 1.841 178.363 176.600 -0.130 0.000 1.050 182 K CA 1.526 57.706 56.287 -0.179 0.000 0.945 182 K CB -0.276 32.197 32.500 -0.045 0.000 0.732 182 K HN 0.094 nan 8.250 nan 0.000 0.451 183 S N -0.184 115.480 115.700 -0.059 0.000 2.803 183 S HA 0.040 4.502 4.470 -0.013 0.000 0.228 183 S C -0.461 173.863 174.600 -0.461 0.000 0.953 183 S CA -0.422 57.657 58.200 -0.202 0.000 0.983 183 S CB -0.356 62.728 63.200 -0.193 0.000 0.784 183 S HN 0.230 nan 8.310 nan 0.000 0.498 184 H N -0.377 118.643 119.070 -0.083 0.000 2.851 184 H HA 0.465 5.013 4.556 -0.013 0.000 0.372 184 H C 0.410 175.633 175.328 -0.175 0.000 1.158 184 H CA -0.983 54.980 56.048 -0.141 0.000 1.159 184 H CB 1.478 31.077 29.762 -0.272 0.000 1.757 184 H HN -0.096 nan 8.280 nan 0.000 0.546 185 K N 0.587 120.961 120.400 -0.043 0.000 2.167 185 K HA 0.061 4.373 4.320 -0.013 0.000 0.203 185 K C -0.014 176.550 176.600 -0.060 0.000 1.052 185 K CA 0.998 57.244 56.287 -0.068 0.000 0.956 185 K CB 0.297 32.766 32.500 -0.051 0.000 0.735 185 K HN 0.591 nan 8.250 nan 0.000 0.451 186 S N -0.965 114.696 115.700 -0.065 0.000 2.579 186 S HA 0.504 4.966 4.470 -0.013 0.000 0.272 186 S C -1.421 173.102 174.600 -0.129 0.000 1.141 186 S CA -1.045 57.147 58.200 -0.014 0.000 0.843 186 S CB 1.034 64.235 63.200 0.001 0.000 1.122 186 S HN 0.068 nan 8.310 nan 0.000 0.468 187 Y N 0.262 120.659 120.300 0.161 0.000 2.442 187 Y HA 0.679 5.221 4.550 -0.014 0.000 0.344 187 Y C -0.029 175.996 175.900 0.209 0.000 0.976 187 Y CA -0.415 57.820 58.100 0.225 0.000 1.040 187 Y CB 2.741 41.424 38.460 0.371 0.000 1.228 187 Y HN 0.825 nan 8.280 nan 0.000 0.451 188 S N 1.621 117.493 115.700 0.287 0.000 2.500 188 S HA 0.385 4.847 4.470 -0.013 0.000 0.301 188 S C -1.247 173.339 174.600 -0.023 0.000 1.092 188 S CA -0.684 57.583 58.200 0.112 0.000 1.030 188 S CB 1.519 64.731 63.200 0.020 0.000 1.031 188 S HN 0.750 nan 8.310 nan 0.000 0.483 189 c N 3.739 122.152 118.600 -0.311 0.000 2.265 189 c HA 0.520 5.082 4.570 -0.013 0.000 0.332 189 c C 0.040 173.868 174.090 -0.436 0.000 1.248 189 c CA -0.289 55.567 56.329 -0.788 0.000 1.727 189 c CB -0.632 41.312 42.510 -0.944 0.000 2.348 189 c HN 0.923 nan 8.230 nan 0.000 0.519 190 Q N 4.566 124.133 119.800 -0.389 0.000 2.347 190 Q HA 0.621 4.953 4.340 -0.013 0.000 0.262 190 Q C -1.387 174.472 176.000 -0.236 0.000 0.980 190 Q CA -0.334 55.330 55.803 -0.233 0.000 0.867 190 Q CB 1.302 29.949 28.738 -0.152 0.000 1.242 190 Q HN 0.710 nan 8.270 nan 0.000 0.453 191 V N 4.088 123.879 119.914 -0.204 0.000 2.350 191 V HA 0.376 4.488 4.120 -0.013 0.000 0.285 191 V C -0.385 175.623 176.094 -0.144 0.000 1.014 191 V CA -0.567 61.613 62.300 -0.200 0.000 0.831 191 V CB 1.697 33.377 31.823 -0.239 0.000 1.000 191 V HN 0.794 nan 8.190 nan 0.000 0.433 192 T N 4.571 119.056 114.554 -0.115 0.000 2.795 192 T HA 0.452 4.794 4.350 -0.013 0.000 0.282 192 T C -0.590 174.087 174.700 -0.039 0.000 0.980 192 T CA -0.265 61.793 62.100 -0.070 0.000 1.012 192 T CB 0.590 69.420 68.868 -0.063 0.000 0.936 192 T HN 0.736 nan 8.240 nan 0.000 0.457 193 H N 2.822 121.809 119.070 -0.139 0.000 2.840 193 H HA 0.151 4.706 4.556 -0.002 0.000 0.340 193 H C -0.487 174.794 175.328 -0.078 0.000 1.004 193 H CA -0.445 55.520 56.048 -0.138 0.000 1.288 193 H CB 0.803 30.461 29.762 -0.173 0.000 1.607 193 H HN 0.622 nan 8.280 nan 0.000 0.522 194 E N 3.649 123.601 120.200 -0.413 0.000 2.269 194 E HA -0.213 4.129 4.350 -0.013 0.000 0.223 194 E C 1.039 177.544 176.600 -0.159 0.000 1.244 194 E CA 1.224 57.428 56.400 -0.327 0.000 0.713 194 E CB -1.719 27.710 29.700 -0.451 0.000 1.178 194 E HN 1.143 nan 8.360 nan 0.000 0.370 195 G N -1.049 107.684 108.800 -0.111 0.000 2.212 195 G HA2 -0.361 3.591 3.960 -0.013 0.000 0.266 195 G HA3 -0.361 3.591 3.960 -0.013 0.000 0.266 195 G C 0.307 175.180 174.900 -0.044 0.000 0.978 195 G CA 0.653 45.714 45.100 -0.066 0.000 0.632 195 G HN 0.493 nan 8.290 nan 0.000 0.537 196 S N 0.281 115.963 115.700 -0.031 0.000 2.509 196 S HA 0.716 5.178 4.470 -0.013 0.000 0.297 196 S C -0.005 174.585 174.600 -0.016 0.000 1.118 196 S CA -0.238 57.954 58.200 -0.014 0.000 1.074 196 S CB 2.105 65.309 63.200 0.007 0.000 1.038 196 S HN 0.373 nan 8.310 nan 0.000 0.498 197 T N 2.170 116.707 114.554 -0.029 0.000 2.859 197 T HA 0.558 4.900 4.350 -0.013 0.000 0.281 197 T C -0.533 174.137 174.700 -0.050 0.000 1.005 197 T CA -0.496 61.576 62.100 -0.047 0.000 1.025 197 T CB 1.107 69.945 68.868 -0.050 0.000 0.977 197 T HN 0.357 nan 8.240 nan 0.000 0.458 198 V N 2.919 122.790 119.914 -0.073 0.000 2.487 198 V HA 0.519 4.631 4.120 -0.013 0.000 0.298 198 V C -0.090 175.943 176.094 -0.101 0.000 1.028 198 V CA -0.748 61.505 62.300 -0.078 0.000 0.860 198 V CB 1.683 33.454 31.823 -0.088 0.000 0.991 198 V HN 0.879 nan 8.190 nan 0.000 0.427 199 E N 3.855 124.002 120.200 -0.089 0.000 2.256 199 E HA 0.642 4.984 4.350 -0.013 0.000 0.267 199 E C -1.322 175.222 176.600 -0.093 0.000 0.892 199 E CA -0.884 55.455 56.400 -0.102 0.000 0.775 199 E CB 1.643 31.297 29.700 -0.076 0.000 1.207 199 E HN 0.423 nan 8.360 nan 0.000 0.420 200 K N 1.798 122.134 120.400 -0.107 0.000 2.464 200 K HA 0.481 4.793 4.320 -0.013 0.000 0.253 200 K C -1.293 175.282 176.600 -0.042 0.000 0.933 200 K CA -0.714 55.525 56.287 -0.081 0.000 0.801 200 K CB 2.204 34.637 32.500 -0.111 0.000 1.271 200 K HN 0.581 nan 8.250 nan 0.000 0.430 201 T N 0.558 115.114 114.554 0.002 0.000 2.907 201 T HA 0.683 5.025 4.350 -0.013 0.000 0.292 201 T C -0.563 174.202 174.700 0.107 0.000 1.043 201 T CA -0.762 61.377 62.100 0.065 0.000 1.003 201 T CB 1.778 70.672 68.868 0.044 0.000 1.084 201 T HN 0.383 nan 8.240 nan 0.000 0.483 202 V N -1.286 118.749 119.914 0.203 0.000 3.049 202 V HA 1.054 5.166 4.120 -0.013 0.000 0.309 202 V C -0.952 175.317 176.094 0.291 0.000 1.148 202 V CA -1.373 61.082 62.300 0.258 0.000 0.990 202 V CB 1.501 33.533 31.823 0.349 0.000 1.039 202 V HN 1.201 nan 8.190 nan 0.000 0.430 203 A N 2.609 125.564 122.820 0.225 0.000 2.414 203 A HA 1.025 5.338 4.320 -0.013 0.000 0.306 203 A C -2.620 174.937 177.584 -0.044 0.000 1.054 203 A CA -1.638 50.428 52.037 0.048 0.000 0.724 203 A CB 1.099 20.112 19.000 0.022 0.000 1.267 203 A HN 0.849 nan 8.150 nan 0.000 0.418 204 P HA 0.000 nan 4.420 nan 0.000 0.216 204 P CA 0.000 62.855 63.100 -0.409 0.000 0.800 204 P CB 0.000 31.267 31.700 -0.721 0.000 0.726