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 1yqf_1_C DATA FIRST_RESID 15 DATA SEQUENCE SDAALADATR RELEEEMGRS DKPEQPTPPA GWQVVRKPGT CTFDLTKSFE DATA SEQUENCE GEDLVVRYST NQDSDKANSH NIFVYITQKN GQTMQADLSI EEGELVLNNI DATA SEQUENCE RFYDEAALAK DTGAEAEAKR NELYTGPLVH ELDYDLLNCV MTYLEKRGVD DATA SEQUENCE EKLGEFVVLY SFWAEQQDYE AWLTTMNKFA S 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.595 174.600 -0.009 0.000 1.055 15 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 15 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 16 D N 1.955 122.353 120.400 -0.004 0.000 2.412 16 D HA 0.682 5.329 4.640 0.012 0.000 0.224 16 D C 0.954 177.252 176.300 -0.003 0.000 1.093 16 D CA 0.480 54.479 54.000 -0.001 0.000 0.850 16 D CB 1.607 42.410 40.800 0.005 0.000 1.046 16 D HN 0.490 nan 8.370 nan 0.000 0.507 17 A N 3.648 126.465 122.820 -0.004 0.000 1.969 17 A HA -0.056 4.271 4.320 0.012 0.000 0.218 17 A C 2.057 179.639 177.584 -0.003 0.000 1.169 17 A CA 1.626 53.660 52.037 -0.005 0.000 0.635 17 A CB -0.211 18.786 19.000 -0.005 0.000 0.810 17 A HN 0.605 nan 8.150 nan 0.000 0.445 18 A N -0.509 122.311 122.820 -0.000 0.000 1.933 18 A HA -0.016 4.311 4.320 0.012 0.000 0.218 18 A C 2.101 179.686 177.584 0.002 0.000 1.175 18 A CA 1.707 53.746 52.037 0.002 0.000 0.628 18 A CB -0.510 18.493 19.000 0.005 0.000 0.814 18 A HN 0.670 nan 8.150 nan 0.000 0.444 19 L N -0.468 120.755 121.223 -0.000 0.000 2.109 19 L HA 0.094 4.441 4.340 0.012 0.000 0.207 19 L C 2.591 179.452 176.870 -0.015 0.000 1.086 19 L CA 1.945 56.782 54.840 -0.005 0.000 0.760 19 L CB -0.773 41.283 42.059 -0.006 0.000 0.910 19 L HN 0.309 nan 8.230 nan 0.000 0.437 20 A N -0.761 122.050 122.820 -0.014 0.000 1.933 20 A HA -0.203 4.124 4.320 0.012 0.000 0.218 20 A C 1.956 179.530 177.584 -0.017 0.000 1.175 20 A CA 1.891 53.916 52.037 -0.019 0.000 0.628 20 A CB -0.720 18.271 19.000 -0.016 0.000 0.814 20 A HN 0.513 nan 8.150 nan 0.000 0.444 21 D N -0.097 120.297 120.400 -0.009 0.000 2.123 21 D HA 0.032 4.679 4.640 0.012 0.000 0.200 21 D C 2.257 178.556 176.300 -0.000 0.000 0.976 21 D CA 1.406 55.403 54.000 -0.004 0.000 0.831 21 D CB -0.411 40.389 40.800 -0.001 0.000 0.974 21 D HN 0.403 nan 8.370 nan 0.000 0.469 22 A N 0.606 123.428 122.820 0.003 0.000 1.873 22 A HA -0.156 4.171 4.320 0.012 0.000 0.215 22 A C 2.349 179.941 177.584 0.013 0.000 1.186 22 A CA 2.587 54.632 52.037 0.015 0.000 0.616 22 A CB -1.053 17.961 19.000 0.023 0.000 0.823 22 A HN 0.380 nan 8.150 nan 0.000 0.442 23 T N -2.207 112.341 114.554 -0.009 0.000 2.904 23 T HA -0.128 4.229 4.350 0.012 0.000 0.267 23 T C 1.976 176.656 174.700 -0.033 0.000 1.059 23 T CA 1.272 63.353 62.100 -0.031 0.000 1.137 23 T CB -0.299 68.519 68.868 -0.084 0.000 0.879 23 T HN 0.499 nan 8.240 nan 0.000 0.467 24 R N 0.994 121.479 120.500 -0.025 0.000 2.073 24 R HA 0.028 4.375 4.340 0.012 0.000 0.234 24 R C 2.820 179.114 176.300 -0.010 0.000 1.134 24 R CA 1.080 57.168 56.100 -0.021 0.000 0.952 24 R CB -0.141 30.149 30.300 -0.016 0.000 0.850 24 R HN 0.355 nan 8.270 nan 0.000 0.433 25 R N 0.116 120.616 120.500 0.000 0.000 2.073 25 R HA -0.105 4.242 4.340 0.012 0.000 0.234 25 R C 2.295 178.605 176.300 0.017 0.000 1.134 25 R CA 1.505 57.610 56.100 0.009 0.000 0.952 25 R CB -0.175 30.134 30.300 0.015 0.000 0.850 25 R HN 0.279 nan 8.270 nan 0.000 0.433 26 E N 0.882 121.097 120.200 0.025 0.000 2.058 26 E HA -0.205 4.152 4.350 0.012 0.000 0.194 26 E C 2.142 178.753 176.600 0.019 0.000 0.997 26 E CA 1.077 57.505 56.400 0.046 0.000 0.801 26 E CB -0.239 29.506 29.700 0.075 0.000 0.746 26 E HN 0.325 nan 8.360 nan 0.000 0.450 27 L N 0.887 122.098 121.223 -0.020 0.000 2.012 27 L HA -0.241 4.106 4.340 0.012 0.000 0.210 27 L C 2.377 179.242 176.870 -0.010 0.000 1.073 27 L CA 1.495 56.313 54.840 -0.036 0.000 0.748 27 L CB -0.279 41.751 42.059 -0.049 0.000 0.891 27 L HN 0.148 nan 8.230 nan 0.000 0.431 28 E N -0.484 119.715 120.200 -0.002 0.000 2.110 28 E HA -0.227 4.130 4.350 0.012 0.000 0.193 28 E C 2.046 178.654 176.600 0.014 0.000 0.988 28 E CA 1.168 57.571 56.400 0.005 0.000 0.804 28 E CB -0.033 29.669 29.700 0.004 0.000 0.745 28 E HN 0.544 nan 8.360 nan 0.000 0.458 29 E N 0.707 120.920 120.200 0.022 0.000 2.077 29 E HA -0.180 4.177 4.350 0.012 0.000 0.193 29 E C 2.043 178.665 176.600 0.035 0.000 0.989 29 E CA 0.797 57.215 56.400 0.030 0.000 0.800 29 E CB 0.043 29.767 29.700 0.041 0.000 0.746 29 E HN 0.191 nan 8.360 nan 0.000 0.452 30 E N 0.458 120.684 120.200 0.044 0.000 2.047 30 E HA -0.097 4.260 4.350 0.012 0.000 0.191 30 E C 2.056 178.676 176.600 0.033 0.000 0.987 30 E CA 0.830 57.262 56.400 0.053 0.000 0.799 30 E CB -0.115 29.626 29.700 0.067 0.000 0.752 30 E HN 0.282 nan 8.360 nan 0.000 0.449 31 M N -0.238 119.374 119.600 0.019 0.000 2.374 31 M HA -0.031 4.456 4.480 0.012 0.000 0.264 31 M C 1.951 178.262 176.300 0.019 0.000 1.067 31 M CA 1.144 56.454 55.300 0.016 0.000 1.103 31 M CB -0.630 31.974 32.600 0.008 0.000 1.402 31 M HN 0.068 nan 8.290 nan 0.000 0.444 32 G N -0.315 108.496 108.800 0.019 0.000 2.986 32 G HA2 0.057 4.024 3.960 0.012 0.000 0.213 32 G HA3 0.057 4.024 3.960 0.012 0.000 0.213 32 G C 0.709 175.620 174.900 0.019 0.000 1.156 32 G CA -0.413 44.698 45.100 0.018 0.000 0.763 32 G HN 0.314 nan 8.290 nan 0.000 0.547 33 R N 0.736 121.249 120.500 0.021 0.000 2.640 33 R HA 0.194 4.541 4.340 0.012 0.000 0.270 33 R C 0.386 176.698 176.300 0.020 0.000 1.024 33 R CA 0.229 56.340 56.100 0.019 0.000 1.085 33 R CB 0.557 30.869 30.300 0.021 0.000 0.963 33 R HN 0.067 nan 8.270 nan 0.000 0.426 34 S N 1.210 116.919 115.700 0.015 0.000 2.575 34 S HA 0.010 4.487 4.470 0.012 0.000 0.237 34 S C -0.290 174.319 174.600 0.016 0.000 0.975 34 S CA -0.222 57.988 58.200 0.016 0.000 0.960 34 S CB 0.123 63.330 63.200 0.013 0.000 0.822 34 S HN 0.719 nan 8.310 nan 0.000 0.472 35 D N -0.240 120.169 120.400 0.014 0.000 2.785 35 D HA 0.125 4.773 4.640 0.012 0.000 0.324 35 D C -0.181 176.126 176.300 0.012 0.000 1.523 35 D CA -0.424 53.583 54.000 0.010 0.000 0.789 35 D CB -0.240 40.559 40.800 -0.002 0.000 1.171 35 D HN -0.013 nan 8.370 nan 0.000 0.447 36 K N 1.706 122.123 120.400 0.028 0.000 2.319 36 K HA 0.260 4.588 4.320 0.012 0.000 0.265 36 K C -2.056 174.584 176.600 0.066 0.000 1.000 36 K CA -1.172 55.138 56.287 0.039 0.000 0.943 36 K CB 0.343 32.875 32.500 0.053 0.000 0.950 36 K HN 0.157 nan 8.250 nan 0.000 0.485 37 P HA 0.013 nan 4.420 nan 0.000 0.267 37 P C -0.992 176.441 177.300 0.221 0.000 1.205 37 P CA 0.260 63.443 63.100 0.138 0.000 0.765 37 P CB 0.542 32.342 31.700 0.168 0.000 0.828 38 E N 1.731 122.012 120.200 0.136 0.000 2.283 38 E HA 0.120 4.477 4.350 0.012 0.000 0.278 38 E C 0.162 176.728 176.600 -0.056 0.000 1.027 38 E CA -0.664 55.779 56.400 0.071 0.000 0.843 38 E CB 0.888 30.602 29.700 0.022 0.000 1.062 38 E HN 0.443 nan 8.360 nan 0.000 0.401 39 Q N 4.247 123.824 119.800 -0.371 0.000 2.274 39 Q HA 0.049 4.396 4.340 0.012 0.000 0.280 39 Q C -1.948 173.853 176.000 -0.332 0.000 1.047 39 Q CA -1.263 54.052 55.803 -0.815 0.000 0.907 39 Q CB 0.477 28.363 28.738 -1.421 0.000 1.171 39 Q HN 0.285 nan 8.270 nan 0.000 0.381 40 P HA 0.143 nan 4.420 nan 0.000 0.276 40 P C -0.990 176.405 177.300 0.158 0.000 1.261 40 P CA -0.424 62.686 63.100 0.017 0.000 0.800 40 P CB 0.948 32.679 31.700 0.053 0.000 1.066 41 T N 2.739 117.386 114.554 0.156 0.000 2.806 41 T HA 0.350 4.707 4.350 0.012 0.000 0.290 41 T C -2.037 172.694 174.700 0.051 0.000 0.966 41 T CA -1.005 61.159 62.100 0.107 0.000 1.060 41 T CB 0.350 69.237 68.868 0.031 0.000 0.927 41 T HN 0.397 nan 8.240 nan 0.000 0.485 42 P HA 0.267 nan 4.420 nan 0.000 0.270 42 P C -2.575 174.511 177.300 -0.356 0.000 1.223 42 P CA -1.258 61.344 63.100 -0.830 0.000 0.785 42 P CB -0.338 30.942 31.700 -0.701 0.000 0.923 43 P HA 0.157 nan 4.420 nan 0.000 0.275 43 P C -0.540 176.813 177.300 0.088 0.000 1.270 43 P CA -0.314 62.767 63.100 -0.031 0.000 0.791 43 P CB 0.072 31.795 31.700 0.039 0.000 1.089 44 A N 0.127 122.994 122.820 0.078 0.000 2.454 44 A HA 0.474 4.801 4.320 0.012 0.000 0.260 44 A C 1.331 178.874 177.584 -0.067 0.000 1.106 44 A CA 0.679 52.723 52.037 0.012 0.000 0.780 44 A CB -1.353 17.643 19.000 -0.007 0.000 1.044 44 A HN 0.822 nan 8.150 nan 0.000 0.498 45 G N 1.383 110.114 108.800 -0.114 0.000 2.284 45 G HA2 -0.245 3.722 3.960 0.012 0.000 0.230 45 G HA3 -0.245 3.722 3.960 0.012 0.000 0.230 45 G C 0.014 174.747 174.900 -0.278 0.000 1.021 45 G CA 0.114 45.063 45.100 -0.253 0.000 0.619 45 G HN 0.794 nan 8.290 nan 0.000 0.510 46 W N 1.606 122.857 121.300 -0.082 0.000 2.251 46 W HA 0.704 5.371 4.660 0.013 0.000 0.329 46 W C 0.665 177.134 176.519 -0.083 0.000 1.234 46 W CA -0.410 56.883 57.345 -0.087 0.000 1.228 46 W CB 0.747 30.119 29.460 -0.147 0.000 1.135 46 W HN 0.189 nan 8.180 nan 0.000 0.576 47 Q N 2.279 122.205 119.800 0.211 0.000 2.331 47 Q HA 0.434 4.781 4.340 0.012 0.000 0.267 47 Q C -0.758 175.332 176.000 0.150 0.000 1.006 47 Q CA -0.757 55.123 55.803 0.129 0.000 0.818 47 Q CB 1.887 30.681 28.738 0.093 0.000 1.276 47 Q HN 0.521 nan 8.270 nan 0.000 0.450 48 V N 1.323 121.311 119.914 0.122 0.000 2.461 48 V HA 0.610 4.737 4.120 0.012 0.000 0.275 48 V C -0.446 175.750 176.094 0.170 0.000 1.047 48 V CA -0.410 61.979 62.300 0.149 0.000 0.955 48 V CB 1.332 33.233 31.823 0.131 0.000 0.988 48 V HN 0.469 nan 8.190 nan 0.000 0.471 49 V N 5.808 125.826 119.914 0.173 0.000 2.445 49 V HA 0.432 4.559 4.120 0.012 0.000 0.283 49 V C 0.300 176.443 176.094 0.082 0.000 1.014 49 V CA -0.606 61.770 62.300 0.127 0.000 0.852 49 V CB 1.257 33.127 31.823 0.078 0.000 1.021 49 V HN 1.061 nan 8.190 nan 0.000 0.435 50 R N 3.785 124.330 120.500 0.076 0.000 2.489 50 R HA 0.180 4.528 4.340 0.012 0.000 0.287 50 R C 0.279 176.451 176.300 -0.213 0.000 1.053 50 R CA -0.341 55.599 56.100 -0.267 0.000 1.036 50 R CB 0.547 30.700 30.300 -0.245 0.000 0.966 50 R HN 0.674 nan 8.270 nan 0.000 0.432 51 K N 6.627 126.853 120.400 -0.289 0.000 2.402 51 K HA 0.119 4.446 4.320 0.012 0.000 0.285 51 K C -2.152 174.350 176.600 -0.163 0.000 1.054 51 K CA -1.470 54.708 56.287 -0.181 0.000 1.001 51 K CB 0.585 32.979 32.500 -0.176 0.000 0.946 51 K HN 0.363 nan 8.250 nan 0.000 0.473 52 P HA -0.134 nan 4.420 nan 0.000 0.257 52 P C 0.369 177.628 177.300 -0.067 0.000 1.153 52 P CA 1.416 64.478 63.100 -0.065 0.000 0.762 52 P CB 0.338 32.015 31.700 -0.039 0.000 0.743 53 G N 1.796 110.562 108.800 -0.056 0.000 2.179 53 G HA2 -0.242 3.725 3.960 0.012 0.000 0.260 53 G HA3 -0.242 3.725 3.960 0.012 0.000 0.260 53 G C 0.422 175.288 174.900 -0.056 0.000 0.977 53 G CA 0.545 45.622 45.100 -0.040 0.000 0.641 53 G HN 0.824 nan 8.290 nan 0.000 0.533 54 T N -3.493 110.994 114.554 -0.111 0.000 2.870 54 T HA 0.544 4.901 4.350 0.012 0.000 0.277 54 T C 1.010 175.605 174.700 -0.174 0.000 1.000 54 T CA 0.208 62.235 62.100 -0.122 0.000 0.982 54 T CB 1.849 70.634 68.868 -0.139 0.000 1.249 54 T HN 0.478 nan 8.240 nan 0.000 0.589 55 C N 1.112 120.345 119.300 -0.111 0.000 2.780 55 C HA 0.393 4.860 4.460 0.012 0.000 0.287 55 C C 0.887 175.828 174.990 -0.082 0.000 1.288 55 C CA -0.367 58.645 59.018 -0.010 0.000 1.713 55 C CB -1.742 26.074 27.740 0.127 0.000 1.955 55 C HN 0.866 nan 8.230 nan 0.000 0.613 56 T N 1.640 116.002 114.554 -0.320 0.000 2.799 56 T HA 0.567 4.924 4.350 0.012 0.000 0.286 56 T C -0.712 173.615 174.700 -0.622 0.000 0.973 56 T CA 0.360 62.289 62.100 -0.284 0.000 1.035 56 T CB 0.645 69.405 68.868 -0.180 0.000 0.932 56 T HN 0.134 nan 8.240 nan 0.000 0.469 57 F N 1.328 121.033 119.950 -0.408 0.000 2.551 57 F HA 0.433 4.967 4.527 0.012 0.000 0.316 57 F C 0.016 175.588 175.800 -0.381 0.000 1.089 57 F CA -1.227 56.508 58.000 -0.441 0.000 0.915 57 F CB 1.752 40.336 39.000 -0.693 0.000 1.186 57 F HN 0.335 nan 8.300 nan 0.000 0.456 58 D N 3.231 123.641 120.400 0.018 0.000 2.414 58 D HA 0.419 5.067 4.640 0.012 0.000 0.232 58 D C -0.537 175.860 176.300 0.162 0.000 1.070 58 D CA -0.205 53.849 54.000 0.090 0.000 0.839 58 D CB 1.676 42.519 40.800 0.072 0.000 1.079 58 D HN 0.308 nan 8.370 nan 0.000 0.521 59 L N 2.134 123.480 121.223 0.205 0.000 2.380 59 L HA 0.384 4.731 4.340 0.012 0.000 0.273 59 L C 0.978 178.075 176.870 0.379 0.000 1.138 59 L CA 0.150 55.125 54.840 0.225 0.000 0.832 59 L CB 0.781 42.824 42.059 -0.026 0.000 1.124 59 L HN 0.402 nan 8.230 nan 0.000 0.454 60 T N 0.418 115.251 114.554 0.465 0.000 2.883 60 T HA 0.800 5.157 4.350 0.012 0.000 0.301 60 T C -0.928 173.904 174.700 0.220 0.000 1.158 60 T CA -1.037 61.286 62.100 0.370 0.000 1.007 60 T CB 2.461 71.442 68.868 0.190 0.000 1.186 60 T HN 0.745 nan 8.240 nan 0.000 0.499 61 K N -0.064 120.347 120.400 0.019 0.000 2.774 61 K HA 0.482 4.809 4.320 0.012 0.000 0.283 61 K C -1.562 174.969 176.600 -0.115 0.000 1.050 61 K CA -0.750 55.425 56.287 -0.186 0.000 0.872 61 K CB 1.210 33.352 32.500 -0.598 0.000 1.434 61 K HN 0.547 nan 8.250 nan 0.000 0.372 62 S N 1.015 116.668 115.700 -0.079 0.000 2.646 62 S HA 0.726 5.203 4.470 0.012 0.000 0.276 62 S C -1.497 173.126 174.600 0.039 0.000 1.222 62 S CA -0.503 57.690 58.200 -0.012 0.000 1.014 62 S CB 0.234 63.422 63.200 -0.021 0.000 0.991 62 S HN 0.447 nan 8.310 nan 0.000 0.533 63 F N 1.947 121.834 119.950 -0.105 0.000 3.152 63 F HA 0.277 4.812 4.527 0.012 0.000 0.367 63 F C -0.243 175.517 175.800 -0.065 0.000 1.272 63 F CA -0.433 57.501 58.000 -0.110 0.000 1.172 63 F CB 0.429 39.347 39.000 -0.136 0.000 1.552 63 F HN 0.836 nan 8.300 nan 0.000 0.616 64 E N 3.719 123.661 120.200 -0.431 0.000 2.360 64 E HA -0.240 4.117 4.350 0.012 0.000 0.238 64 E C 1.140 177.686 176.600 -0.090 0.000 1.186 64 E CA 0.990 57.209 56.400 -0.302 0.000 0.719 64 E CB -1.309 28.160 29.700 -0.386 0.000 1.236 64 E HN 1.351 nan 8.360 nan 0.000 0.386 65 G N -0.262 108.506 108.800 -0.053 0.000 2.225 65 G HA2 -0.351 3.616 3.960 0.012 0.000 0.254 65 G HA3 -0.351 3.616 3.960 0.012 0.000 0.254 65 G C 0.056 174.982 174.900 0.043 0.000 0.988 65 G CA 0.529 45.628 45.100 -0.003 0.000 0.625 65 G HN 0.393 nan 8.290 nan 0.000 0.527 66 E N 1.140 121.390 120.200 0.083 0.000 2.301 66 E HA 0.469 4.826 4.350 0.012 0.000 0.275 66 E C -1.036 175.631 176.600 0.112 0.000 1.030 66 E CA -0.605 55.870 56.400 0.126 0.000 0.852 66 E CB 0.799 30.613 29.700 0.190 0.000 1.060 66 E HN 0.184 nan 8.360 nan 0.000 0.401 67 D N 2.646 123.111 120.400 0.109 0.000 2.317 67 D HA 0.242 4.890 4.640 0.012 0.000 0.234 67 D C -0.606 175.779 176.300 0.141 0.000 1.112 67 D CA -0.203 53.858 54.000 0.102 0.000 0.840 67 D CB 0.722 41.573 40.800 0.085 0.000 1.078 67 D HN 0.196 nan 8.370 nan 0.000 0.486 68 L N 1.771 123.080 121.223 0.144 0.000 2.309 68 L HA 0.613 4.960 4.340 0.012 0.000 0.282 68 L C -0.324 176.732 176.870 0.309 0.000 1.036 68 L CA -1.027 53.945 54.840 0.221 0.000 0.806 68 L CB 1.629 43.804 42.059 0.193 0.000 1.220 68 L HN -0.042 nan 8.230 nan 0.000 0.429 69 V N 3.567 123.689 119.914 0.347 0.000 2.638 69 V HA 0.409 4.536 4.120 0.012 0.000 0.306 69 V C -0.330 175.968 176.094 0.341 0.000 1.052 69 V CA -0.616 61.897 62.300 0.356 0.000 0.885 69 V CB 2.563 34.580 31.823 0.324 0.000 0.999 69 V HN 0.439 nan 8.190 nan 0.000 0.424 70 V N 5.131 125.193 119.914 0.247 0.000 2.326 70 V HA 0.505 4.632 4.120 0.012 0.000 0.281 70 V C 0.080 176.332 176.094 0.264 0.000 1.015 70 V CA -0.581 61.807 62.300 0.147 0.000 0.823 70 V CB 1.346 33.100 31.823 -0.114 0.000 1.009 70 V HN 0.864 nan 8.190 nan 0.000 0.436 71 R N 4.459 125.159 120.500 0.334 0.000 2.474 71 R HA 0.724 5.071 4.340 0.012 0.000 0.295 71 R C -1.437 175.134 176.300 0.452 0.000 0.980 71 R CA -0.432 55.867 56.100 0.331 0.000 0.934 71 R CB 1.475 31.993 30.300 0.363 0.000 1.101 71 R HN 0.759 nan 8.270 nan 0.000 0.469 72 Y N -1.007 119.447 120.300 0.256 0.000 2.565 72 Y HA 0.405 4.962 4.550 0.012 0.000 0.330 72 Y C -1.426 174.639 175.900 0.276 0.000 1.150 72 Y CA -1.087 57.164 58.100 0.251 0.000 1.055 72 Y CB 1.140 39.682 38.460 0.136 0.000 1.337 72 Y HN 0.472 nan 8.280 nan 0.000 0.457 73 S N 0.356 116.266 115.700 0.350 0.000 2.549 73 S HA 0.447 4.924 4.470 0.012 0.000 0.297 73 S C 0.661 175.486 174.600 0.376 0.000 1.115 73 S CA 0.054 58.423 58.200 0.283 0.000 1.059 73 S CB 1.088 64.400 63.200 0.186 0.000 1.046 73 S HN 1.117 nan 8.310 nan 0.000 0.506 74 T N 1.065 115.848 114.554 0.382 0.000 3.107 74 T HA 0.205 4.562 4.350 0.012 0.000 0.249 74 T C 0.533 175.353 174.700 0.199 0.000 1.096 74 T CA -0.277 62.014 62.100 0.319 0.000 1.012 74 T CB -0.453 68.623 68.868 0.348 0.000 0.977 74 T HN 0.468 nan 8.240 nan 0.000 0.527 75 N N 2.961 121.759 118.700 0.164 0.000 2.454 75 N HA 0.097 4.844 4.740 0.012 0.000 0.254 75 N C -0.189 175.361 175.510 0.067 0.000 1.228 75 N CA 0.289 53.394 53.050 0.092 0.000 0.900 75 N CB 0.579 39.110 38.487 0.073 0.000 1.089 75 N HN 0.597 nan 8.380 nan 0.000 0.449 76 Q N 0.704 120.517 119.800 0.022 0.000 2.241 76 Q HA 0.179 4.526 4.340 0.012 0.000 0.254 76 Q C -0.792 175.194 176.000 -0.023 0.000 0.917 76 Q CA -0.586 55.212 55.803 -0.008 0.000 0.919 76 Q CB 1.333 30.052 28.738 -0.031 0.000 1.237 76 Q HN 0.392 nan 8.270 nan 0.000 0.434 77 D N 0.607 120.986 120.400 -0.036 0.000 2.280 77 D HA 0.036 4.683 4.640 0.012 0.000 0.243 77 D C 0.720 176.995 176.300 -0.042 0.000 1.129 77 D CA -0.154 53.828 54.000 -0.031 0.000 0.848 77 D CB 1.200 41.983 40.800 -0.029 0.000 1.107 77 D HN 0.560 nan 8.370 nan 0.000 0.471 78 S N 2.477 118.155 115.700 -0.036 0.000 2.500 78 S HA -0.126 4.351 4.470 0.012 0.000 0.239 78 S C 0.884 175.463 174.600 -0.035 0.000 0.989 78 S CA 0.572 58.748 58.200 -0.040 0.000 0.951 78 S CB 0.150 63.330 63.200 -0.033 0.000 0.759 78 S HN 0.467 nan 8.310 nan 0.000 0.523 79 D N 1.715 122.096 120.400 -0.031 0.000 2.237 79 D HA 0.108 4.755 4.640 0.012 0.000 0.267 79 D C 0.246 176.524 176.300 -0.038 0.000 1.226 79 D CA 0.404 54.387 54.000 -0.029 0.000 0.947 79 D CB -0.087 40.701 40.800 -0.021 0.000 0.941 79 D HN 0.151 nan 8.370 nan 0.000 0.333 80 K N 1.959 122.334 120.400 -0.042 0.000 2.278 80 K HA 0.294 4.621 4.320 0.012 0.000 0.289 80 K C 0.510 177.064 176.600 -0.077 0.000 1.080 80 K CA -0.121 56.133 56.287 -0.054 0.000 0.934 80 K CB 1.027 33.494 32.500 -0.055 0.000 1.093 80 K HN 0.178 nan 8.250 nan 0.000 0.459 81 A N 3.693 126.472 122.820 -0.069 0.000 1.969 81 A HA -0.144 4.183 4.320 0.012 0.000 0.218 81 A C 1.448 178.964 177.584 -0.113 0.000 1.169 81 A CA 1.135 53.126 52.037 -0.077 0.000 0.635 81 A CB -0.076 18.892 19.000 -0.053 0.000 0.810 81 A HN 0.620 nan 8.150 nan 0.000 0.445 82 N N 0.523 119.163 118.700 -0.099 0.000 2.449 82 N HA -0.009 4.738 4.740 0.012 0.000 0.191 82 N C 0.223 175.557 175.510 -0.294 0.000 1.161 82 N CA 0.304 53.285 53.050 -0.115 0.000 0.863 82 N CB -0.029 38.455 38.487 -0.006 0.000 0.980 82 N HN 0.326 nan 8.380 nan 0.000 0.458 83 S N 0.983 116.489 115.700 -0.323 0.000 2.488 83 S HA 0.034 4.511 4.470 0.012 0.000 0.278 83 S C -0.529 173.766 174.600 -0.510 0.000 1.259 83 S CA -0.100 57.929 58.200 -0.284 0.000 1.061 83 S CB 0.032 63.142 63.200 -0.151 0.000 0.910 83 S HN 0.220 nan 8.310 nan 0.000 0.491 84 H N 4.964 124.000 119.070 -0.056 0.000 2.569 84 H HA 0.319 4.882 4.556 0.013 0.000 0.247 84 H C -0.612 174.657 175.328 -0.099 0.000 1.346 84 H CA -0.692 55.306 56.048 -0.085 0.000 1.502 84 H CB 0.185 29.856 29.762 -0.150 0.000 1.512 84 H HN 0.574 nan 8.280 nan 0.000 0.502 85 N N 2.819 121.522 118.700 0.005 0.000 2.524 85 N HA 0.342 5.090 4.740 0.012 0.000 0.283 85 N C 0.576 176.009 175.510 -0.129 0.000 1.142 85 N CA -0.231 52.746 53.050 -0.122 0.000 0.984 85 N CB 2.102 40.505 38.487 -0.140 0.000 1.155 85 N HN 0.566 nan 8.380 nan 0.000 0.467 86 I N -2.319 118.043 120.570 -0.347 0.000 2.769 86 I HA 0.602 4.779 4.170 0.012 0.000 0.298 86 I C -1.440 174.338 176.117 -0.565 0.000 1.128 86 I CA -0.974 60.191 61.300 -0.224 0.000 1.031 86 I CB 1.727 39.652 38.000 -0.125 0.000 1.235 86 I HN 0.099 nan 8.210 nan 0.000 0.423 87 F N 4.951 124.879 119.950 -0.037 0.000 2.445 87 F HA 0.541 5.075 4.527 0.012 0.000 0.348 87 F C 0.084 175.681 175.800 -0.338 0.000 1.125 87 F CA -1.012 56.863 58.000 -0.209 0.000 0.983 87 F CB 2.018 40.920 39.000 -0.163 0.000 1.198 87 F HN 0.425 nan 8.300 nan 0.000 0.436 88 V N 1.858 121.614 119.914 -0.263 0.000 2.394 88 V HA 0.592 4.719 4.120 0.012 0.000 0.282 88 V C -1.394 174.522 176.094 -0.297 0.000 1.031 88 V CA -0.709 61.487 62.300 -0.173 0.000 0.881 88 V CB 0.793 32.576 31.823 -0.067 0.000 0.982 88 V HN 0.580 nan 8.190 nan 0.000 0.451 89 Y N 5.104 125.485 120.300 0.136 0.000 2.352 89 Y HA 0.726 5.282 4.550 0.011 0.000 0.339 89 Y C 0.175 176.158 175.900 0.139 0.000 0.992 89 Y CA -0.942 57.236 58.100 0.130 0.000 1.100 89 Y CB 1.922 40.450 38.460 0.113 0.000 1.192 89 Y HN 0.593 nan 8.280 nan 0.000 0.458 90 I N 3.471 124.206 120.570 0.273 0.000 2.411 90 I HA 0.327 4.504 4.170 0.012 0.000 0.284 90 I C -0.679 175.583 176.117 0.241 0.000 1.012 90 I CA -0.396 61.047 61.300 0.238 0.000 1.119 90 I CB 1.654 39.800 38.000 0.242 0.000 1.261 90 I HN 0.577 nan 8.210 nan 0.000 0.448 91 T N 5.515 120.192 114.554 0.204 0.000 2.779 91 T HA 0.344 4.701 4.350 0.012 0.000 0.280 91 T C -0.062 174.729 174.700 0.150 0.000 0.987 91 T CA -0.674 61.532 62.100 0.176 0.000 0.966 91 T CB 1.511 70.461 68.868 0.136 0.000 0.933 91 T HN 0.390 nan 8.240 nan 0.000 0.442 92 Q N 1.900 121.787 119.800 0.146 0.000 2.316 92 Q HA 0.330 4.678 4.340 0.012 0.000 0.215 92 Q C 1.218 177.271 176.000 0.087 0.000 1.020 92 Q CA -0.489 55.384 55.803 0.118 0.000 0.970 92 Q CB 1.115 29.923 28.738 0.115 0.000 1.187 92 Q HN 0.581 nan 8.270 nan 0.000 0.546 93 K N 0.737 121.178 120.400 0.068 0.000 2.147 93 K HA -0.179 4.148 4.320 0.012 0.000 0.205 93 K C 1.316 177.944 176.600 0.046 0.000 1.049 93 K CA 1.697 58.014 56.287 0.049 0.000 0.936 93 K CB -0.052 32.470 32.500 0.037 0.000 0.722 93 K HN 0.564 nan 8.250 nan 0.000 0.446 94 N N -0.979 117.752 118.700 0.051 0.000 2.461 94 N HA 0.005 4.752 4.740 0.012 0.000 0.188 94 N C 0.938 176.482 175.510 0.056 0.000 1.134 94 N CA 0.880 53.957 53.050 0.046 0.000 0.878 94 N CB 0.820 39.331 38.487 0.041 0.000 0.972 94 N HN 0.179 nan 8.380 nan 0.000 0.456 95 G N -1.066 107.775 108.800 0.069 0.000 2.259 95 G HA2 -0.282 3.685 3.960 0.012 0.000 0.217 95 G HA3 -0.282 3.685 3.960 0.012 0.000 0.217 95 G C -0.211 174.760 174.900 0.117 0.000 1.001 95 G CA -0.206 44.942 45.100 0.079 0.000 0.627 95 G HN 0.371 nan 8.290 nan 0.000 0.501 96 Q N 1.828 121.702 119.800 0.124 0.000 2.239 96 Q HA 0.310 4.657 4.340 0.012 0.000 0.286 96 Q C -0.429 175.710 176.000 0.233 0.000 1.102 96 Q CA 1.075 56.979 55.803 0.169 0.000 0.936 96 Q CB 0.322 29.135 28.738 0.126 0.000 1.127 96 Q HN 0.358 nan 8.270 nan 0.000 0.380 97 T N 3.623 118.362 114.554 0.309 0.000 2.807 97 T HA 0.432 4.789 4.350 0.012 0.000 0.279 97 T C -0.192 174.739 174.700 0.385 0.000 0.993 97 T CA -0.507 61.797 62.100 0.339 0.000 0.970 97 T CB 1.165 70.229 68.868 0.326 0.000 0.950 97 T HN 0.480 nan 8.240 nan 0.000 0.441 98 M N 3.363 123.124 119.600 0.268 0.000 2.264 98 M HA 0.402 4.889 4.480 0.012 0.000 0.352 98 M C -0.663 175.636 176.300 -0.002 0.000 1.173 98 M CA -0.549 54.715 55.300 -0.059 0.000 1.075 98 M CB 1.239 33.791 32.600 -0.079 0.000 1.621 98 M HN 0.599 nan 8.290 nan 0.000 0.457 99 Q N 3.685 123.406 119.800 -0.130 0.000 2.333 99 Q HA 0.672 5.019 4.340 0.012 0.000 0.268 99 Q C -1.927 173.947 176.000 -0.210 0.000 1.007 99 Q CA -0.555 55.182 55.803 -0.110 0.000 0.810 99 Q CB 1.876 30.689 28.738 0.125 0.000 1.264 99 Q HN 0.839 nan 8.270 nan 0.000 0.452 100 A N 4.213 126.905 122.820 -0.214 0.000 2.291 100 A HA 0.449 4.776 4.320 0.012 0.000 0.311 100 A C -1.273 176.184 177.584 -0.212 0.000 1.224 100 A CA -0.758 51.163 52.037 -0.194 0.000 0.821 100 A CB 0.896 19.804 19.000 -0.153 0.000 1.172 100 A HN 0.768 nan 8.150 nan 0.000 0.494 101 D N 2.021 122.297 120.400 -0.206 0.000 2.295 101 D HA 0.564 5.211 4.640 0.012 0.000 0.248 101 D C -0.536 175.593 176.300 -0.285 0.000 1.154 101 D CA 0.497 54.308 54.000 -0.315 0.000 0.857 101 D CB 1.170 41.836 40.800 -0.224 0.000 1.117 101 D HN 0.322 nan 8.370 nan 0.000 0.468 102 L N 1.118 122.141 121.223 -0.334 0.000 2.388 102 L HA 0.522 4.869 4.340 0.012 0.000 0.264 102 L C 0.227 176.963 176.870 -0.225 0.000 0.998 102 L CA -0.836 53.868 54.840 -0.227 0.000 0.817 102 L CB 2.018 43.970 42.059 -0.178 0.000 1.338 102 L HN 0.284 nan 8.230 nan 0.000 0.414 103 S N 0.713 116.330 115.700 -0.139 0.000 2.621 103 S HA 0.835 5.313 4.470 0.012 0.000 0.302 103 S C -0.514 174.044 174.600 -0.069 0.000 1.093 103 S CA -0.762 57.378 58.200 -0.101 0.000 1.017 103 S CB 1.468 64.629 63.200 -0.066 0.000 1.077 103 S HN 0.440 nan 8.310 nan 0.000 0.517 104 I N 1.506 122.053 120.570 -0.038 0.000 2.354 104 I HA 0.384 4.561 4.170 0.012 0.000 0.286 104 I C -0.493 175.630 176.117 0.009 0.000 1.007 104 I CA -0.282 60.997 61.300 -0.035 0.000 1.167 104 I CB 1.059 39.014 38.000 -0.075 0.000 1.320 104 I HN 0.701 nan 8.210 nan 0.000 0.458 105 E N 7.051 127.248 120.200 -0.004 0.000 2.279 105 E HA 0.278 4.635 4.350 0.012 0.000 0.252 105 E C -0.832 175.771 176.600 0.004 0.000 0.894 105 E CA -0.595 55.810 56.400 0.009 0.000 0.785 105 E CB 1.390 31.090 29.700 0.001 0.000 1.237 105 E HN 0.435 nan 8.360 nan 0.000 0.418 106 E N 1.387 121.594 120.200 0.013 0.000 2.442 106 E HA -0.241 4.116 4.350 0.012 0.000 0.256 106 E C 0.692 177.289 176.600 -0.006 0.000 1.095 106 E CA 0.909 57.314 56.400 0.008 0.000 0.747 106 E CB -1.824 27.880 29.700 0.007 0.000 1.310 106 E HN 1.145 nan 8.360 nan 0.000 0.396 107 G N 0.300 109.087 108.800 -0.021 0.000 2.168 107 G HA2 -0.375 3.592 3.960 0.012 0.000 0.263 107 G HA3 -0.375 3.592 3.960 0.012 0.000 0.263 107 G C 0.084 174.960 174.900 -0.039 0.000 0.977 107 G CA 1.228 46.305 45.100 -0.038 0.000 0.659 107 G HN 0.647 nan 8.290 nan 0.000 0.533 108 E N -0.010 120.172 120.200 -0.031 0.000 2.227 108 E HA 0.701 5.058 4.350 0.012 0.000 0.268 108 E C 0.034 176.610 176.600 -0.040 0.000 0.907 108 E CA -1.388 54.994 56.400 -0.030 0.000 0.786 108 E CB 1.338 31.031 29.700 -0.013 0.000 1.191 108 E HN 0.232 nan 8.360 nan 0.000 0.411 109 L N 2.256 123.450 121.223 -0.048 0.000 2.349 109 L HA 0.397 4.744 4.340 0.012 0.000 0.275 109 L C -0.626 176.216 176.870 -0.045 0.000 1.115 109 L CA -1.042 53.761 54.840 -0.061 0.000 0.820 109 L CB 1.210 43.224 42.059 -0.075 0.000 1.135 109 L HN 0.426 nan 8.230 nan 0.000 0.445 110 V N 4.442 124.327 119.914 -0.047 0.000 2.443 110 V HA 0.243 4.370 4.120 0.012 0.000 0.293 110 V C -0.133 175.926 176.094 -0.058 0.000 1.021 110 V CA -0.589 61.697 62.300 -0.023 0.000 0.848 110 V CB 1.925 33.761 31.823 0.021 0.000 0.998 110 V HN 0.421 nan 8.190 nan 0.000 0.424 111 L N 5.336 126.504 121.223 -0.091 0.000 2.360 111 L HA 0.429 4.776 4.340 0.012 0.000 0.276 111 L C 1.006 177.752 176.870 -0.206 0.000 1.121 111 L CA 0.840 55.591 54.840 -0.148 0.000 0.845 111 L CB 0.566 42.530 42.059 -0.159 0.000 1.143 111 L HN 0.608 nan 8.230 nan 0.000 0.452 112 N N 2.851 121.448 118.700 -0.172 0.000 2.257 112 N HA 0.139 4.886 4.740 0.012 0.000 0.200 112 N C -0.509 174.915 175.510 -0.143 0.000 1.163 112 N CA -0.007 52.963 53.050 -0.132 0.000 0.891 112 N CB 0.353 38.827 38.487 -0.022 0.000 1.067 112 N HN 0.592 nan 8.380 nan 0.000 0.497 113 N N -0.150 118.454 118.700 -0.160 0.000 2.815 113 N HA 0.434 5.181 4.740 0.012 0.000 0.253 113 N C -2.164 173.239 175.510 -0.178 0.000 1.202 113 N CA -0.373 52.588 53.050 -0.149 0.000 0.925 113 N CB 1.907 40.334 38.487 -0.100 0.000 1.622 113 N HN -0.167 nan 8.380 nan 0.000 0.497 114 I N 2.176 122.622 120.570 -0.206 0.000 2.534 114 I HA 0.513 4.690 4.170 0.012 0.000 0.286 114 I C -0.589 175.320 176.117 -0.347 0.000 1.094 114 I CA -0.623 60.511 61.300 -0.276 0.000 1.055 114 I CB 1.714 39.568 38.000 -0.244 0.000 1.225 114 I HN 0.531 nan 8.210 nan 0.000 0.435 115 R N 4.226 124.451 120.500 -0.459 0.000 2.817 115 R HA 0.782 5.129 4.340 0.012 0.000 0.268 115 R C -1.960 173.915 176.300 -0.708 0.000 1.027 115 R CA -0.838 54.970 56.100 -0.488 0.000 0.928 115 R CB 1.981 32.033 30.300 -0.413 0.000 1.228 115 R HN 0.222 nan 8.270 nan 0.000 0.469 116 F N -0.012 119.754 119.950 -0.306 0.000 2.563 116 F HA 0.549 5.084 4.527 0.012 0.000 0.316 116 F C -0.953 174.626 175.800 -0.368 0.000 1.076 116 F CA -0.680 57.197 58.000 -0.204 0.000 0.921 116 F CB 2.053 41.019 39.000 -0.056 0.000 1.209 116 F HN 0.363 nan 8.300 nan 0.000 0.462 117 Y N 0.578 121.041 120.300 0.271 0.000 2.512 117 Y HA 0.298 4.855 4.550 0.012 0.000 0.348 117 Y C 0.570 176.563 175.900 0.156 0.000 0.990 117 Y CA -1.000 57.206 58.100 0.177 0.000 1.033 117 Y CB 1.300 39.839 38.460 0.131 0.000 1.259 117 Y HN 0.482 nan 8.280 nan 0.000 0.461 118 D N 0.766 121.328 120.400 0.270 0.000 2.144 118 D HA -0.092 4.555 4.640 0.012 0.000 0.200 118 D C 0.071 176.461 176.300 0.149 0.000 0.978 118 D CA 1.315 55.417 54.000 0.170 0.000 0.833 118 D CB 0.277 41.149 40.800 0.120 0.000 0.961 118 D HN 0.771 nan 8.370 nan 0.000 0.470 119 E N -0.846 119.442 120.200 0.147 0.000 2.222 119 E HA 0.651 5.008 4.350 0.012 0.000 0.267 119 E C 0.237 176.867 176.600 0.051 0.000 0.884 119 E CA -0.764 55.686 56.400 0.083 0.000 0.764 119 E CB 2.196 31.924 29.700 0.046 0.000 1.169 119 E HN -0.136 nan 8.360 nan 0.000 0.413 120 A N 3.342 126.179 122.820 0.030 0.000 1.908 120 A HA -0.173 4.154 4.320 0.012 0.000 0.218 120 A C 2.238 179.753 177.584 -0.115 0.000 1.181 120 A CA 2.052 54.078 52.037 -0.019 0.000 0.627 120 A CB -0.989 18.010 19.000 -0.002 0.000 0.818 120 A HN 0.815 nan 8.150 nan 0.000 0.445 121 A N -0.491 122.274 122.820 -0.091 0.000 1.908 121 A HA -0.087 4.241 4.320 0.012 0.000 0.218 121 A C 2.124 179.606 177.584 -0.169 0.000 1.181 121 A CA 1.831 53.797 52.037 -0.118 0.000 0.627 121 A CB -0.635 18.321 19.000 -0.073 0.000 0.818 121 A HN 0.769 nan 8.150 nan 0.000 0.445 122 L N -0.345 120.781 121.223 -0.161 0.000 2.131 122 L HA -0.021 4.327 4.340 0.012 0.000 0.210 122 L C 2.577 179.187 176.870 -0.432 0.000 1.092 122 L CA 2.028 56.743 54.840 -0.207 0.000 0.759 122 L CB -0.810 41.184 42.059 -0.108 0.000 0.903 122 L HN 0.341 nan 8.230 nan 0.000 0.435 123 A N -0.620 121.836 122.820 -0.607 0.000 1.898 123 A HA -0.177 4.150 4.320 0.012 0.000 0.216 123 A C 2.189 179.429 177.584 -0.574 0.000 1.181 123 A CA 1.818 53.340 52.037 -0.859 0.000 0.620 123 A CB -0.351 18.312 19.000 -0.563 0.000 0.819 123 A HN 0.525 nan 8.150 nan 0.000 0.442 124 K N -0.328 119.755 120.400 -0.528 0.000 2.358 124 K HA 0.072 4.399 4.320 0.012 0.000 0.197 124 K C -0.335 176.077 176.600 -0.314 0.000 1.025 124 K CA -0.170 55.788 56.287 -0.550 0.000 1.104 124 K CB 0.314 32.491 32.500 -0.537 0.000 0.855 124 K HN 0.338 nan 8.250 nan 0.000 0.531 125 D N 1.854 122.106 120.400 -0.247 0.000 2.390 125 D HA -0.035 4.612 4.640 0.012 0.000 0.249 125 D C 0.812 177.025 176.300 -0.145 0.000 1.144 125 D CA 0.425 54.325 54.000 -0.166 0.000 0.880 125 D CB 1.420 42.139 40.800 -0.134 0.000 1.182 125 D HN 0.167 nan 8.370 nan 0.000 0.451 126 T N 0.427 114.909 114.554 -0.120 0.000 3.107 126 T HA 0.248 4.605 4.350 0.012 0.000 0.249 126 T C 1.102 175.756 174.700 -0.078 0.000 1.096 126 T CA -0.328 61.710 62.100 -0.103 0.000 1.012 126 T CB 0.029 68.838 68.868 -0.097 0.000 0.977 126 T HN 0.314 nan 8.240 nan 0.000 0.527 127 G N 0.327 109.085 108.800 -0.070 0.000 2.544 127 G HA2 0.462 4.429 3.960 0.012 0.000 0.242 127 G HA3 0.462 4.429 3.960 0.012 0.000 0.242 127 G C 1.133 176.007 174.900 -0.044 0.000 1.247 127 G CA -0.262 44.807 45.100 -0.051 0.000 0.840 127 G HN 0.358 nan 8.290 nan 0.000 0.578 128 A N 0.802 123.603 122.820 -0.031 0.000 1.933 128 A HA -0.020 4.308 4.320 0.012 0.000 0.218 128 A C 2.163 179.738 177.584 -0.017 0.000 1.175 128 A CA 1.659 53.682 52.037 -0.022 0.000 0.628 128 A CB -0.237 18.754 19.000 -0.015 0.000 0.814 128 A HN 0.575 nan 8.150 nan 0.000 0.444 129 E N -0.048 120.142 120.200 -0.016 0.000 2.150 129 E HA -0.067 4.290 4.350 0.012 0.000 0.193 129 E C 2.275 178.868 176.600 -0.012 0.000 0.985 129 E CA 1.090 57.484 56.400 -0.010 0.000 0.814 129 E CB -0.492 29.202 29.700 -0.010 0.000 0.752 129 E HN 0.579 nan 8.360 nan 0.000 0.466 130 A N 1.239 124.044 122.820 -0.026 0.000 1.898 130 A HA -0.190 4.137 4.320 0.012 0.000 0.216 130 A C 2.135 179.704 177.584 -0.025 0.000 1.181 130 A CA 1.524 53.540 52.037 -0.036 0.000 0.620 130 A CB -0.430 18.532 19.000 -0.065 0.000 0.819 130 A HN 0.248 nan 8.150 nan 0.000 0.442 131 E N -0.060 120.125 120.200 -0.026 0.000 2.118 131 E HA -0.162 4.195 4.350 0.012 0.000 0.195 131 E C 2.128 178.738 176.600 0.016 0.000 0.992 131 E CA 1.012 57.407 56.400 -0.009 0.000 0.804 131 E CB -0.221 29.468 29.700 -0.018 0.000 0.741 131 E HN 0.543 nan 8.360 nan 0.000 0.458 132 A N 1.255 124.083 122.820 0.012 0.000 1.933 132 A HA -0.212 4.115 4.320 0.012 0.000 0.218 132 A C 1.994 179.599 177.584 0.035 0.000 1.175 132 A CA 1.652 53.702 52.037 0.022 0.000 0.628 132 A CB -0.304 18.704 19.000 0.014 0.000 0.814 132 A HN 0.148 nan 8.150 nan 0.000 0.444 133 K N -0.496 119.924 120.400 0.034 0.000 2.009 133 K HA -0.135 4.192 4.320 0.012 0.000 0.210 133 K C 2.290 178.942 176.600 0.087 0.000 1.049 133 K CA 1.616 57.934 56.287 0.051 0.000 0.929 133 K CB -0.244 32.279 32.500 0.039 0.000 0.714 133 K HN 0.367 nan 8.250 nan 0.000 0.440 134 R N 0.778 121.339 120.500 0.102 0.000 2.105 134 R HA -0.077 4.270 4.340 0.012 0.000 0.239 134 R C 1.913 178.297 176.300 0.141 0.000 1.135 134 R CA 1.215 57.428 56.100 0.188 0.000 0.967 134 R CB -0.365 30.050 30.300 0.193 0.000 0.861 134 R HN 0.224 nan 8.270 nan 0.000 0.442 135 N N 0.907 119.661 118.700 0.090 0.000 2.364 135 N HA -0.141 4.606 4.740 0.012 0.000 0.183 135 N C 1.248 176.798 175.510 0.066 0.000 1.022 135 N CA 1.083 54.174 53.050 0.068 0.000 0.883 135 N CB -0.001 38.515 38.487 0.048 0.000 0.965 135 N HN 0.412 nan 8.380 nan 0.000 0.438 136 E N -0.138 120.105 120.200 0.072 0.000 2.216 136 E HA 0.041 4.398 4.350 0.012 0.000 0.192 136 E C 0.367 177.018 176.600 0.085 0.000 0.988 136 E CA 0.152 56.593 56.400 0.069 0.000 0.834 136 E CB 0.254 29.991 29.700 0.062 0.000 0.772 136 E HN 0.290 nan 8.360 nan 0.000 0.479 137 L N 0.623 121.906 121.223 0.100 0.000 2.475 137 L HA 0.114 4.461 4.340 0.012 0.000 0.253 137 L C 0.364 177.306 176.870 0.119 0.000 1.198 137 L CA -0.790 54.117 54.840 0.112 0.000 0.814 137 L CB -0.057 42.072 42.059 0.116 0.000 1.134 137 L HN 0.067 nan 8.230 nan 0.000 0.478 138 Y N 0.747 121.047 120.300 -0.000 0.000 2.605 138 Y HA -0.036 4.521 4.550 0.012 0.000 0.336 138 Y C 1.399 177.278 175.900 -0.034 0.000 1.111 138 Y CA -0.507 57.589 58.100 -0.008 0.000 1.422 138 Y CB 0.593 39.051 38.460 -0.003 0.000 1.193 138 Y HN 0.629 nan 8.280 nan 0.000 0.526 139 T N 2.488 116.785 114.554 -0.429 0.000 3.148 139 T HA 0.446 4.803 4.350 0.012 0.000 0.253 139 T C 0.820 175.147 174.700 -0.622 0.000 1.134 139 T CA 0.329 62.185 62.100 -0.406 0.000 1.051 139 T CB -0.950 67.800 68.868 -0.197 0.000 0.959 139 T HN 1.385 nan 8.240 nan 0.000 0.525 140 G N 2.093 110.091 108.800 -1.338 0.000 2.712 140 G HA2 0.058 4.025 3.960 0.012 0.000 0.683 140 G HA3 0.058 4.025 3.960 0.012 0.000 0.683 140 G C -2.952 171.653 174.900 -0.492 0.000 1.320 140 G CA -0.670 43.874 45.100 -0.927 0.000 0.847 140 G HN 0.424 nan 8.290 nan 0.000 0.553 141 P HA 0.443 nan 4.420 nan 0.000 0.276 141 P C 0.329 177.607 177.300 -0.036 0.000 1.261 141 P CA -0.575 62.538 63.100 0.021 0.000 0.800 141 P CB 0.532 32.279 31.700 0.078 0.000 1.066 142 L N 1.427 122.651 121.223 0.002 0.000 2.485 142 L HA 0.015 4.362 4.340 0.012 0.000 0.279 142 L C 1.916 178.774 176.870 -0.020 0.000 1.124 142 L CA -0.409 54.432 54.840 0.002 0.000 0.888 142 L CB 0.188 42.270 42.059 0.038 0.000 1.217 142 L HN 0.164 nan 8.230 nan 0.000 0.464 143 V N 2.575 122.435 119.914 -0.090 0.000 2.490 143 V HA -0.252 3.875 4.120 0.012 0.000 0.250 143 V C 1.980 177.955 176.094 -0.198 0.000 1.061 143 V CA 1.425 63.620 62.300 -0.176 0.000 1.064 143 V CB -0.855 30.795 31.823 -0.287 0.000 0.670 143 V HN 0.767 nan 8.190 nan 0.000 0.461 144 H N 0.358 119.419 119.070 -0.015 0.000 2.556 144 H HA 0.095 4.658 4.556 0.012 0.000 0.273 144 H C 1.182 176.514 175.328 0.006 0.000 1.030 144 H CA 0.571 56.616 56.048 -0.005 0.000 1.156 144 H CB 0.224 29.981 29.762 -0.008 0.000 1.326 144 H HN 0.579 nan 8.280 nan 0.000 0.609 145 E N 0.433 120.677 120.200 0.073 0.000 2.660 145 E HA 0.176 4.533 4.350 0.012 0.000 0.216 145 E C 0.122 176.744 176.600 0.036 0.000 0.986 145 E CA -0.068 56.366 56.400 0.057 0.000 1.037 145 E CB 1.200 30.930 29.700 0.051 0.000 1.041 145 E HN 0.309 nan 8.360 nan 0.000 0.480 146 L N 1.387 122.621 121.223 0.019 0.000 2.360 146 L HA 0.283 4.630 4.340 0.012 0.000 0.271 146 L C 0.326 177.213 176.870 0.028 0.000 1.057 146 L CA -0.916 53.931 54.840 0.010 0.000 0.803 146 L CB 0.804 42.850 42.059 -0.021 0.000 1.207 146 L HN -0.186 nan 8.230 nan 0.000 0.445 147 D N -0.244 120.176 120.400 0.033 0.000 2.443 147 D HA -0.124 4.524 4.640 0.012 0.000 0.234 147 D C 0.485 176.831 176.300 0.076 0.000 1.172 147 D CA 0.379 54.417 54.000 0.062 0.000 0.878 147 D CB 0.456 41.286 40.800 0.051 0.000 1.204 147 D HN 0.385 nan 8.370 nan 0.000 0.453 148 Y N 1.370 121.672 120.300 0.004 0.000 2.200 148 Y HA -0.213 4.344 4.550 0.012 0.000 0.290 148 Y C 1.601 177.502 175.900 0.002 0.000 1.137 148 Y CA 1.621 59.722 58.100 0.003 0.000 1.163 148 Y CB 0.177 38.641 38.460 0.006 0.000 0.988 148 Y HN 0.332 nan 8.280 nan 0.000 0.518 149 D N 0.245 120.685 120.400 0.066 0.000 2.097 149 D HA -0.187 4.461 4.640 0.012 0.000 0.195 149 D C 2.155 178.398 176.300 -0.095 0.000 0.989 149 D CA 1.511 55.501 54.000 -0.017 0.000 0.827 149 D CB -0.499 40.342 40.800 0.068 0.000 0.966 149 D HN 0.395 nan 8.370 nan 0.000 0.456 150 L N 0.685 121.874 121.223 -0.058 0.000 2.017 150 L HA -0.113 4.235 4.340 0.012 0.000 0.208 150 L C 2.163 178.972 176.870 -0.102 0.000 1.073 150 L CA 1.348 56.152 54.840 -0.061 0.000 0.745 150 L CB -0.752 41.288 42.059 -0.032 0.000 0.894 150 L HN -0.029 nan 8.230 nan 0.000 0.432 151 L N -0.118 121.027 121.223 -0.130 0.000 2.093 151 L HA -0.160 4.187 4.340 0.012 0.000 0.208 151 L C 2.233 178.980 176.870 -0.205 0.000 1.085 151 L CA 1.759 56.508 54.840 -0.152 0.000 0.755 151 L CB -0.929 41.048 42.059 -0.138 0.000 0.904 151 L HN 0.479 nan 8.230 nan 0.000 0.435 152 N N -1.794 116.700 118.700 -0.343 0.000 2.244 152 N HA -0.173 4.575 4.740 0.012 0.000 0.183 152 N C 1.869 177.269 175.510 -0.182 0.000 1.016 152 N CA 1.506 54.332 53.050 -0.373 0.000 0.866 152 N CB -0.254 37.793 38.487 -0.735 0.000 0.980 152 N HN 0.412 nan 8.380 nan 0.000 0.430 153 C N -1.144 118.075 119.300 -0.134 0.000 2.450 153 C HA 0.073 4.540 4.460 0.012 0.000 0.279 153 C C 2.590 177.576 174.990 -0.007 0.000 1.335 153 C CA 0.236 59.225 59.018 -0.048 0.000 1.749 153 C CB -0.874 26.845 27.740 -0.036 0.000 1.963 153 C HN 0.291 nan 8.230 nan 0.000 0.501 154 V N 0.672 120.557 119.914 -0.048 0.000 2.427 154 V HA -0.223 3.904 4.120 0.012 0.000 0.248 154 V C 2.491 178.604 176.094 0.031 0.000 1.051 154 V CA 1.546 63.829 62.300 -0.027 0.000 1.048 154 V CB -0.518 31.256 31.823 -0.082 0.000 0.666 154 V HN 0.471 nan 8.190 nan 0.000 0.456 155 M N -0.334 119.251 119.600 -0.025 0.000 2.132 155 M HA -0.121 4.366 4.480 0.012 0.000 0.263 155 M C 2.272 178.575 176.300 0.005 0.000 1.065 155 M CA 1.847 57.132 55.300 -0.025 0.000 1.122 155 M CB -1.579 30.983 32.600 -0.065 0.000 1.365 155 M HN 0.367 nan 8.290 nan 0.000 0.411 156 T N -0.377 114.185 114.554 0.014 0.000 2.777 156 T HA -0.171 4.186 4.350 0.012 0.000 0.266 156 T C 1.693 176.423 174.700 0.050 0.000 1.040 156 T CA 1.173 63.287 62.100 0.023 0.000 1.141 156 T CB -0.518 68.364 68.868 0.024 0.000 0.868 156 T HN 0.368 nan 8.240 nan 0.000 0.444 157 Y N 1.775 122.054 120.300 -0.036 0.000 2.151 157 Y HA -0.146 4.411 4.550 0.012 0.000 0.284 157 Y C 1.904 177.769 175.900 -0.059 0.000 1.166 157 Y CA 1.269 59.352 58.100 -0.029 0.000 1.163 157 Y CB -0.455 37.998 38.460 -0.012 0.000 0.974 157 Y HN 0.138 nan 8.280 nan 0.000 0.511 158 L N -0.108 121.158 121.223 0.071 0.000 2.072 158 L HA -0.146 4.201 4.340 0.012 0.000 0.205 158 L C 2.573 179.381 176.870 -0.103 0.000 1.079 158 L CA 1.628 56.446 54.840 -0.036 0.000 0.752 158 L CB -0.604 41.471 42.059 0.026 0.000 0.906 158 L HN 0.247 nan 8.230 nan 0.000 0.436 159 E N 1.222 121.383 120.200 -0.064 0.000 2.110 159 E HA -0.272 4.085 4.350 0.012 0.000 0.193 159 E C 2.106 178.654 176.600 -0.088 0.000 0.988 159 E CA 1.536 57.902 56.400 -0.057 0.000 0.804 159 E CB 0.119 29.801 29.700 -0.031 0.000 0.745 159 E HN 0.522 nan 8.360 nan 0.000 0.458 160 K N 0.040 120.362 120.400 -0.130 0.000 2.211 160 K HA -0.106 4.221 4.320 0.012 0.000 0.203 160 K C 1.774 178.183 176.600 -0.318 0.000 1.050 160 K CA 1.045 57.246 56.287 -0.144 0.000 0.945 160 K CB -0.081 32.361 32.500 -0.097 0.000 0.732 160 K HN -0.046 nan 8.250 nan 0.000 0.451 161 R N 0.122 120.317 120.500 -0.508 0.000 2.320 161 R HA 0.093 4.440 4.340 0.012 0.000 0.211 161 R C 0.639 176.766 176.300 -0.289 0.000 0.931 161 R CA 0.471 56.086 56.100 -0.808 0.000 1.071 161 R CB 0.350 30.147 30.300 -0.838 0.000 1.025 161 R HN 0.624 nan 8.270 nan 0.000 0.495 162 G N 0.135 108.896 108.800 -0.065 0.000 2.194 162 G HA2 -0.244 3.723 3.960 0.012 0.000 0.236 162 G HA3 -0.244 3.723 3.960 0.012 0.000 0.236 162 G C 0.189 175.224 174.900 0.224 0.000 0.987 162 G CA -0.108 45.113 45.100 0.201 0.000 0.635 162 G HN 0.148 nan 8.290 nan 0.000 0.520 163 V N 2.885 122.857 119.914 0.097 0.000 2.229 163 V HA 0.504 4.631 4.120 0.012 0.000 0.245 163 V C 0.337 176.403 176.094 -0.047 0.000 1.243 163 V CA 0.586 62.875 62.300 -0.018 0.000 1.176 163 V CB -0.103 31.704 31.823 -0.027 0.000 1.323 163 V HN 0.642 nan 8.190 nan 0.000 0.499 164 D N 0.949 121.316 120.400 -0.055 0.000 2.781 164 D HA 0.289 4.936 4.640 0.012 0.000 0.295 164 D C 0.707 176.968 176.300 -0.065 0.000 1.143 164 D CA -0.834 53.137 54.000 -0.048 0.000 1.076 164 D CB 0.886 41.673 40.800 -0.022 0.000 1.444 164 D HN 0.052 nan 8.370 nan 0.000 0.567 165 E N -0.743 119.427 120.200 -0.050 0.000 2.153 165 E HA -0.135 4.222 4.350 0.012 0.000 0.194 165 E C 1.422 177.988 176.600 -0.057 0.000 0.988 165 E CA 0.679 57.046 56.400 -0.054 0.000 0.811 165 E CB 0.059 29.737 29.700 -0.037 0.000 0.746 165 E HN 0.243 nan 8.360 nan 0.000 0.466 166 K N 0.671 121.046 120.400 -0.042 0.000 2.097 166 K HA -0.116 4.212 4.320 0.012 0.000 0.205 166 K C 2.140 178.712 176.600 -0.047 0.000 1.050 166 K CA 0.512 56.780 56.287 -0.032 0.000 0.938 166 K CB -0.314 32.178 32.500 -0.014 0.000 0.718 166 K HN 0.122 nan 8.250 nan 0.000 0.442 167 L N 0.586 121.755 121.223 -0.090 0.000 2.156 167 L HA -0.005 4.342 4.340 0.012 0.000 0.208 167 L C 2.030 178.811 176.870 -0.149 0.000 1.095 167 L CA 1.829 56.573 54.840 -0.161 0.000 0.770 167 L CB -0.893 40.989 42.059 -0.295 0.000 0.914 167 L HN 0.176 nan 8.230 nan 0.000 0.439 168 G N -1.228 107.481 108.800 -0.153 0.000 2.402 168 G HA2 -0.288 3.679 3.960 0.012 0.000 0.216 168 G HA3 -0.288 3.679 3.960 0.012 0.000 0.216 168 G C 1.489 176.261 174.900 -0.213 0.000 1.162 168 G CA 0.703 45.690 45.100 -0.187 0.000 0.777 168 G HN 0.518 nan 8.290 nan 0.000 0.539 169 E N -0.388 119.724 120.200 -0.146 0.000 2.077 169 E HA -0.157 4.201 4.350 0.012 0.000 0.193 169 E C 2.075 178.577 176.600 -0.164 0.000 0.989 169 E CA 0.832 57.145 56.400 -0.146 0.000 0.800 169 E CB -0.268 29.390 29.700 -0.071 0.000 0.746 169 E HN 0.397 nan 8.360 nan 0.000 0.452 170 F N 0.988 120.799 119.950 -0.232 0.000 2.095 170 F HA -0.208 4.326 4.527 0.012 0.000 0.298 170 F C 2.024 177.636 175.800 -0.312 0.000 1.104 170 F CA 1.351 59.214 58.000 -0.228 0.000 1.232 170 F CB -0.443 38.419 39.000 -0.230 0.000 0.987 170 F HN -0.129 nan 8.300 nan 0.000 0.475 171 V N -0.157 119.424 119.914 -0.555 0.000 2.343 171 V HA -0.294 3.833 4.120 0.012 0.000 0.247 171 V C 2.410 178.043 176.094 -0.769 0.000 1.051 171 V CA 1.703 63.473 62.300 -0.884 0.000 1.036 171 V CB -0.711 30.629 31.823 -0.806 0.000 0.654 171 V HN 0.324 nan 8.190 nan 0.000 0.451 172 V N -0.406 119.086 119.914 -0.705 0.000 2.358 172 V HA -0.213 3.914 4.120 0.012 0.000 0.246 172 V C 2.240 177.796 176.094 -0.897 0.000 1.047 172 V CA 1.834 63.556 62.300 -0.963 0.000 1.035 172 V CB -0.437 30.829 31.823 -0.929 0.000 0.658 172 V HN 0.436 nan 8.190 nan 0.000 0.452 173 L N -1.535 119.352 121.223 -0.560 0.000 2.093 173 L HA -0.176 4.171 4.340 0.012 0.000 0.208 173 L C 2.455 179.185 176.870 -0.234 0.000 1.085 173 L CA 1.726 56.384 54.840 -0.304 0.000 0.755 173 L CB -0.608 41.348 42.059 -0.171 0.000 0.904 173 L HN 0.363 nan 8.230 nan 0.000 0.435 174 Y N 0.318 120.281 120.300 -0.562 0.000 2.242 174 Y HA -0.241 4.316 4.550 0.011 0.000 0.291 174 Y C 2.763 178.572 175.900 -0.153 0.000 1.137 174 Y CA 1.653 59.479 58.100 -0.455 0.000 1.181 174 Y CB 0.027 37.926 38.460 -0.934 0.000 0.989 174 Y HN 0.074 nan 8.280 nan 0.000 0.527 175 S N -0.131 115.505 115.700 -0.106 0.000 2.355 175 S HA -0.138 4.339 4.470 0.012 0.000 0.222 175 S C 1.698 176.345 174.600 0.078 0.000 1.031 175 S CA 1.231 59.429 58.200 -0.004 0.000 0.993 175 S CB -0.597 62.554 63.200 -0.081 0.000 0.859 175 S HN 0.392 nan 8.310 nan 0.000 0.453 176 F N 0.432 120.371 119.950 -0.018 0.000 2.126 176 F HA -0.105 4.429 4.527 0.011 0.000 0.299 176 F C 2.038 177.828 175.800 -0.017 0.000 1.096 176 F CA 0.102 58.092 58.000 -0.017 0.000 1.255 176 F CB -1.229 37.757 39.000 -0.024 0.000 0.997 176 F HN 0.387 nan 8.300 nan 0.000 0.479 177 W N 0.770 122.066 121.300 -0.008 0.000 2.381 177 W HA -0.035 4.633 4.660 0.014 0.000 0.301 177 W C 2.336 178.774 176.519 -0.135 0.000 1.205 177 W CA 2.291 59.567 57.345 -0.115 0.000 1.285 177 W CB -0.507 28.799 29.460 -0.257 0.000 1.133 177 W HN -0.059 nan 8.180 nan 0.000 0.521 178 A N 0.275 122.917 122.820 -0.296 0.000 1.929 178 A HA -0.148 4.179 4.320 0.012 0.000 0.216 178 A C 1.775 179.200 177.584 -0.264 0.000 1.176 178 A CA 1.728 53.479 52.037 -0.476 0.000 0.628 178 A CB -0.752 18.191 19.000 -0.096 0.000 0.816 178 A HN 0.463 nan 8.150 nan 0.000 0.444 179 E N -0.823 119.322 120.200 -0.093 0.000 2.110 179 E HA -0.244 4.113 4.350 0.012 0.000 0.193 179 E C 2.182 178.744 176.600 -0.064 0.000 0.988 179 E CA 1.355 57.734 56.400 -0.035 0.000 0.804 179 E CB -0.092 29.628 29.700 0.033 0.000 0.745 179 E HN 0.697 nan 8.360 nan 0.000 0.458 180 Q N 0.667 120.393 119.800 -0.124 0.000 2.046 180 Q HA -0.200 4.148 4.340 0.012 0.000 0.200 180 Q C 2.024 177.958 176.000 -0.110 0.000 0.975 180 Q CA 1.521 57.274 55.803 -0.084 0.000 0.836 180 Q CB 0.048 28.718 28.738 -0.115 0.000 0.896 180 Q HN 0.103 nan 8.270 nan 0.000 0.428 181 Q N 0.444 120.045 119.800 -0.332 0.000 2.084 181 Q HA -0.121 4.226 4.340 0.012 0.000 0.202 181 Q C 1.703 177.623 176.000 -0.133 0.000 0.978 181 Q CA 1.584 57.205 55.803 -0.304 0.000 0.844 181 Q CB -0.419 27.981 28.738 -0.565 0.000 0.898 181 Q HN 0.502 nan 8.270 nan 0.000 0.426 182 D N -0.390 119.952 120.400 -0.098 0.000 2.144 182 D HA -0.142 4.505 4.640 0.012 0.000 0.200 182 D C 1.767 178.132 176.300 0.108 0.000 0.978 182 D CA 0.736 54.743 54.000 0.012 0.000 0.833 182 D CB -0.290 40.525 40.800 0.025 0.000 0.961 182 D HN 0.258 nan 8.370 nan 0.000 0.470 183 Y N 1.837 122.116 120.300 -0.034 0.000 2.224 183 Y HA -0.139 4.417 4.550 0.010 0.000 0.289 183 Y C 2.007 177.984 175.900 0.128 0.000 1.146 183 Y CA 1.453 59.560 58.100 0.011 0.000 1.182 183 Y CB -0.162 38.250 38.460 -0.079 0.000 0.983 183 Y HN -0.041 nan 8.280 nan 0.000 0.524 184 E N -0.197 119.967 120.200 -0.059 0.000 2.077 184 E HA -0.180 4.177 4.350 0.012 0.000 0.193 184 E C 2.362 178.917 176.600 -0.075 0.000 0.989 184 E CA 1.073 57.395 56.400 -0.131 0.000 0.800 184 E CB -0.307 29.354 29.700 -0.066 0.000 0.746 184 E HN 0.554 nan 8.360 nan 0.000 0.452 185 A N 0.453 123.267 122.820 -0.009 0.000 1.933 185 A HA -0.192 4.136 4.320 0.012 0.000 0.218 185 A C 1.855 179.462 177.584 0.038 0.000 1.175 185 A CA 1.236 53.281 52.037 0.012 0.000 0.628 185 A CB -0.928 18.091 19.000 0.031 0.000 0.814 185 A HN 0.557 nan 8.150 nan 0.000 0.444 186 W N 0.445 121.671 121.300 -0.122 0.000 2.388 186 W HA -0.086 4.577 4.660 0.006 0.000 0.294 186 W C 1.646 178.062 176.519 -0.172 0.000 1.212 186 W CA 1.632 58.906 57.345 -0.118 0.000 1.271 186 W CB -0.153 29.275 29.460 -0.053 0.000 1.126 186 W HN 0.237 nan 8.180 nan 0.000 0.535 187 L N -0.183 121.005 121.223 -0.059 0.000 2.093 187 L HA -0.202 4.145 4.340 0.012 0.000 0.208 187 L C 2.473 179.199 176.870 -0.240 0.000 1.085 187 L CA 1.728 56.422 54.840 -0.244 0.000 0.755 187 L CB -1.170 40.737 42.059 -0.253 0.000 0.904 187 L HN -0.096 nan 8.230 nan 0.000 0.435 188 T N -1.231 113.228 114.554 -0.158 0.000 2.708 188 T HA -0.179 4.178 4.350 0.012 0.000 0.266 188 T C 1.881 176.512 174.700 -0.115 0.000 1.037 188 T CA 1.960 63.994 62.100 -0.110 0.000 1.146 188 T CB -0.238 68.591 68.868 -0.065 0.000 0.865 188 T HN 0.332 nan 8.240 nan 0.000 0.435 189 T N 1.904 116.367 114.554 -0.151 0.000 2.777 189 T HA -0.049 4.308 4.350 0.012 0.000 0.266 189 T C 1.986 176.575 174.700 -0.186 0.000 1.040 189 T CA 1.297 63.321 62.100 -0.126 0.000 1.141 189 T CB -0.335 68.428 68.868 -0.174 0.000 0.868 189 T HN 0.219 nan 8.240 nan 0.000 0.444 190 M N 2.147 121.482 119.600 -0.441 0.000 2.159 190 M HA -0.046 4.442 4.480 0.012 0.000 0.263 190 M C 1.952 178.140 176.300 -0.186 0.000 1.063 190 M CA 1.455 56.469 55.300 -0.476 0.000 1.110 190 M CB -0.552 31.569 32.600 -0.798 0.000 1.374 190 M HN 0.152 nan 8.290 nan 0.000 0.411 191 N N 0.061 118.668 118.700 -0.156 0.000 2.244 191 N HA -0.220 4.528 4.740 0.012 0.000 0.183 191 N C 1.819 177.319 175.510 -0.017 0.000 1.016 191 N CA 1.360 54.365 53.050 -0.076 0.000 0.866 191 N CB -0.163 38.277 38.487 -0.078 0.000 0.980 191 N HN 0.524 nan 8.380 nan 0.000 0.430 192 K N -0.426 119.983 120.400 0.015 0.000 2.097 192 K HA -0.105 4.222 4.320 0.012 0.000 0.205 192 K C 1.692 178.331 176.600 0.064 0.000 1.050 192 K CA 0.966 57.277 56.287 0.041 0.000 0.938 192 K CB -0.163 32.375 32.500 0.063 0.000 0.718 192 K HN 0.046 nan 8.250 nan 0.000 0.442 193 F N 0.659 120.543 119.950 -0.111 0.000 2.293 193 F HA 0.001 4.532 4.527 0.008 0.000 0.300 193 F C 2.037 177.788 175.800 -0.081 0.000 1.086 193 F CA 1.042 58.984 58.000 -0.097 0.000 1.375 193 F CB -0.153 38.774 39.000 -0.121 0.000 1.045 193 F HN 0.078 nan 8.300 nan 0.000 0.516 194 A N -1.359 121.510 122.820 0.082 0.000 2.278 194 A HA 0.266 4.593 4.320 0.012 0.000 0.212 194 A C 1.111 178.691 177.584 -0.006 0.000 1.213 194 A CA 0.138 52.189 52.037 0.022 0.000 0.840 194 A CB -0.491 18.510 19.000 0.002 0.000 0.866 194 A HN 0.165 nan 8.150 nan 0.000 0.489 195 S N 0.000 115.689 115.700 -0.019 0.000 2.498 195 S HA 0.000 4.477 4.470 0.012 0.000 0.327 195 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 195 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 195 S HN 0.000 nan 8.310 nan 0.000 0.517