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 1jzo_1_B DATA FIRST_RESID 1 DATA SEQUENCE DDAAIQQTLA KMGIKSSDIQ PAPVAGMKTV LTNSGVLYIT DDGKHIIQGP DATA SEQUENCE MYDVSGTAPV NVTNKMLLKQ LNALEKEMIV YKAPQEKHVI TVFTDITCGY DATA SEQUENCE SHKLHEQMAD YNALGITVRY LAFPRQGLDS DAEKEMKAIW cAKDKNKAFD DATA SEQUENCE DVMAGKSVAP AScDVDIADH YALGVQLGVS GTPAVVLSNG TLVPGYQPPK DATA SEQUENCE EMKEFLDEHQ KMTSGK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.307 176.300 0.011 0.000 2.045 1 D CA 0.000 54.008 54.000 0.013 0.000 0.868 1 D CB 0.000 40.807 40.800 0.013 0.000 0.688 2 D N 2.132 122.537 120.400 0.009 0.000 2.190 2 D HA -0.158 4.482 4.640 0.000 0.000 0.200 2 D C 1.956 178.258 176.300 0.003 0.000 0.992 2 D CA 1.423 55.426 54.000 0.005 0.000 0.854 2 D CB 0.014 40.817 40.800 0.004 0.000 0.936 2 D HN 0.537 nan 8.370 nan 0.000 0.462 3 A N 1.354 124.177 122.820 0.004 0.000 1.851 3 A HA -0.114 4.206 4.320 0.000 0.000 0.216 3 A C 2.399 179.984 177.584 0.001 0.000 1.195 3 A CA 2.596 54.635 52.037 0.002 0.000 0.622 3 A CB -0.955 18.047 19.000 0.003 0.000 0.831 3 A HN 0.256 nan 8.150 nan 0.000 0.444 4 A N -0.411 122.410 122.820 0.003 0.000 1.972 4 A HA -0.079 4.242 4.320 0.000 0.000 0.219 4 A C 2.108 179.692 177.584 -0.001 0.000 1.169 4 A CA 1.546 53.584 52.037 0.001 0.000 0.635 4 A CB -0.658 18.345 19.000 0.005 0.000 0.810 4 A HN 0.537 nan 8.150 nan 0.000 0.446 5 I N -0.699 119.872 120.570 0.002 0.000 2.252 5 I HA -0.300 3.870 4.170 0.000 0.000 0.245 5 I C 2.683 178.796 176.117 -0.006 0.000 1.102 5 I CA 1.468 62.768 61.300 -0.001 0.000 1.385 5 I CB -0.433 37.568 38.000 0.001 0.000 1.064 5 I HN 0.436 nan 8.210 nan 0.000 0.414 6 Q N 0.144 119.940 119.800 -0.006 0.000 2.224 6 Q HA -0.183 4.157 4.340 0.000 0.000 0.203 6 Q C 2.216 178.211 176.000 -0.008 0.000 0.970 6 Q CA 0.899 56.697 55.803 -0.008 0.000 0.865 6 Q CB -0.010 28.725 28.738 -0.006 0.000 0.922 6 Q HN 0.524 nan 8.270 nan 0.000 0.445 7 Q N -0.264 119.531 119.800 -0.007 0.000 2.083 7 Q HA -0.076 4.264 4.340 0.000 0.000 0.198 7 Q C 2.055 178.048 176.000 -0.012 0.000 0.969 7 Q CA 1.361 57.159 55.803 -0.009 0.000 0.838 7 Q CB -0.385 28.348 28.738 -0.008 0.000 0.900 7 Q HN 0.330 nan 8.270 nan 0.000 0.436 8 T N 2.193 116.739 114.554 -0.013 0.000 2.708 8 T HA -0.054 4.297 4.350 0.000 0.000 0.266 8 T C 2.114 176.804 174.700 -0.017 0.000 1.037 8 T CA 0.820 62.910 62.100 -0.018 0.000 1.146 8 T CB -0.239 68.617 68.868 -0.019 0.000 0.865 8 T HN 0.144 nan 8.240 nan 0.000 0.435 9 L N 0.769 121.983 121.223 -0.015 0.000 2.046 9 L HA -0.114 4.226 4.340 0.000 0.000 0.208 9 L C 3.065 179.927 176.870 -0.014 0.000 1.077 9 L CA 1.283 56.113 54.840 -0.016 0.000 0.747 9 L CB -0.742 41.306 42.059 -0.017 0.000 0.896 9 L HN 0.243 nan 8.230 nan 0.000 0.432 10 A N -0.195 122.617 122.820 -0.013 0.000 1.883 10 A HA -0.183 4.137 4.320 0.000 0.000 0.217 10 A C 2.169 179.746 177.584 -0.011 0.000 1.186 10 A CA 1.443 53.474 52.037 -0.011 0.000 0.624 10 A CB -0.307 18.688 19.000 -0.009 0.000 0.822 10 A HN 0.191 nan 8.150 nan 0.000 0.444 11 K N -0.698 119.695 120.400 -0.012 0.000 2.515 11 K HA 0.080 4.401 4.320 0.000 0.000 0.196 11 K C 1.099 177.691 176.600 -0.013 0.000 1.038 11 K CA 0.803 57.082 56.287 -0.013 0.000 0.967 11 K CB -0.246 32.245 32.500 -0.014 0.000 0.780 11 K HN 0.634 nan 8.250 nan 0.000 0.483 12 M N -1.187 118.405 119.600 -0.013 0.000 2.313 12 M HA 0.155 4.635 4.480 0.000 0.000 0.273 12 M C 0.575 176.868 176.300 -0.012 0.000 1.049 12 M CA 0.164 55.457 55.300 -0.013 0.000 1.004 12 M CB 0.922 33.513 32.600 -0.014 0.000 1.461 12 M HN 0.195 nan 8.290 nan 0.000 0.514 13 G N 2.368 111.161 108.800 -0.012 0.000 2.179 13 G HA2 -0.246 3.714 3.960 0.000 0.000 0.257 13 G HA3 -0.246 3.714 3.960 0.000 0.000 0.257 13 G C -0.064 174.828 174.900 -0.013 0.000 1.010 13 G CA 0.098 45.192 45.100 -0.011 0.000 0.736 13 G HN 0.494 nan 8.290 nan 0.000 0.513 14 I N -0.247 120.314 120.570 -0.015 0.000 2.412 14 I HA 0.446 4.616 4.170 0.000 0.000 0.296 14 I C 0.364 176.470 176.117 -0.018 0.000 0.987 14 I CA -0.786 60.504 61.300 -0.018 0.000 1.180 14 I CB 1.885 39.873 38.000 -0.021 0.000 1.340 14 I HN 0.007 nan 8.210 nan 0.000 0.455 15 K N 4.133 124.521 120.400 -0.019 0.000 2.244 15 K HA 0.411 4.731 4.320 0.000 0.000 0.260 15 K C -0.536 176.051 176.600 -0.022 0.000 0.951 15 K CA -0.358 55.918 56.287 -0.018 0.000 0.826 15 K CB 1.779 34.271 32.500 -0.014 0.000 1.108 15 K HN 0.615 nan 8.250 nan 0.000 0.433 16 S N 1.556 117.244 115.700 -0.021 0.000 2.610 16 S HA 0.155 4.625 4.470 0.000 0.000 0.273 16 S C 0.560 175.149 174.600 -0.018 0.000 1.274 16 S CA -0.293 57.892 58.200 -0.024 0.000 1.023 16 S CB 1.470 64.656 63.200 -0.023 0.000 0.962 16 S HN 0.700 nan 8.310 nan 0.000 0.523 17 S N 1.573 117.260 115.700 -0.021 0.000 2.741 17 S HA 0.284 4.754 4.470 0.000 0.000 0.245 17 S C -0.731 173.864 174.600 -0.009 0.000 1.083 17 S CA -0.040 58.153 58.200 -0.011 0.000 0.873 17 S CB 0.038 63.231 63.200 -0.011 0.000 0.814 17 S HN 0.841 nan 8.310 nan 0.000 0.476 18 D N 0.071 120.461 120.400 -0.017 0.000 2.937 18 D HA 0.408 5.048 4.640 0.000 0.000 0.215 18 D C -1.495 174.791 176.300 -0.023 0.000 1.274 18 D CA -0.271 53.721 54.000 -0.013 0.000 0.869 18 D CB 1.183 41.977 40.800 -0.009 0.000 1.675 18 D HN 0.238 nan 8.370 nan 0.000 0.538 19 I N 2.872 123.433 120.570 -0.015 0.000 2.465 19 I HA 0.425 4.596 4.170 0.000 0.000 0.291 19 I C -0.463 175.652 176.117 -0.003 0.000 1.014 19 I CA -0.745 60.546 61.300 -0.015 0.000 1.093 19 I CB 1.799 39.793 38.000 -0.010 0.000 1.267 19 I HN 0.161 nan 8.210 nan 0.000 0.431 20 Q N 5.741 125.541 119.800 0.001 0.000 2.389 20 Q HA 0.481 4.821 4.340 0.000 0.000 0.277 20 Q C -2.654 173.363 176.000 0.028 0.000 1.082 20 Q CA -2.126 53.686 55.803 0.015 0.000 0.810 20 Q CB 2.487 31.235 28.738 0.017 0.000 1.374 20 Q HN 0.231 nan 8.270 nan 0.000 0.422 21 P HA 0.091 nan 4.420 nan 0.000 0.268 21 P C -0.983 176.350 177.300 0.054 0.000 1.204 21 P CA 0.317 63.440 63.100 0.038 0.000 0.768 21 P CB 0.562 32.279 31.700 0.028 0.000 0.842 22 A N 5.721 128.585 122.820 0.073 0.000 2.271 22 A HA 0.469 4.789 4.320 0.000 0.000 0.288 22 A C -1.469 176.145 177.584 0.050 0.000 1.094 22 A CA -1.219 50.875 52.037 0.096 0.000 0.828 22 A CB -0.648 18.446 19.000 0.156 0.000 1.091 22 A HN 0.391 nan 8.150 nan 0.000 0.493 23 P HA 0.021 nan 4.420 nan 0.000 0.230 23 P C -0.289 177.011 177.300 -0.001 0.000 1.158 23 P CA 0.669 63.775 63.100 0.009 0.000 0.769 23 P CB 0.018 31.715 31.700 -0.005 0.000 0.807 24 V N 0.673 120.584 119.914 -0.004 0.000 2.383 24 V HA 0.456 4.576 4.120 0.000 0.000 0.275 24 V C 0.630 176.729 176.094 0.009 0.000 1.036 24 V CA -1.487 60.808 62.300 -0.009 0.000 0.889 24 V CB 0.513 32.319 31.823 -0.028 0.000 0.985 24 V HN 0.047 nan 8.190 nan 0.000 0.459 25 A N 4.107 126.930 122.820 0.006 0.000 2.565 25 A HA 0.469 4.789 4.320 0.000 0.000 0.237 25 A C 1.549 179.141 177.584 0.014 0.000 1.053 25 A CA 0.743 52.786 52.037 0.010 0.000 0.755 25 A CB -0.434 18.569 19.000 0.006 0.000 0.980 25 A HN 2.229 nan 8.150 nan 0.000 0.506 26 G N 0.804 109.617 108.800 0.021 0.000 2.148 26 G HA2 -0.215 3.745 3.960 0.000 0.000 0.254 26 G HA3 -0.215 3.745 3.960 0.000 0.000 0.254 26 G C 0.051 174.974 174.900 0.038 0.000 0.981 26 G CA 0.772 45.887 45.100 0.026 0.000 0.670 26 G HN 0.825 nan 8.290 nan 0.000 0.528 27 M N -0.808 118.819 119.600 0.046 0.000 2.619 27 M HA 0.558 5.039 4.480 0.000 0.000 0.297 27 M C -0.423 175.926 176.300 0.083 0.000 1.229 27 M CA -0.723 54.620 55.300 0.071 0.000 0.860 27 M CB 2.440 35.089 32.600 0.082 0.000 1.741 27 M HN 0.033 nan 8.290 nan 0.000 0.462 28 K N 0.787 121.245 120.400 0.098 0.000 2.375 28 K HA 0.552 4.872 4.320 0.000 0.000 0.249 28 K C -1.156 175.499 176.600 0.092 0.000 0.942 28 K CA -0.812 55.523 56.287 0.080 0.000 0.806 28 K CB 2.415 34.939 32.500 0.040 0.000 1.227 28 K HN 0.525 nan 8.250 nan 0.000 0.430 29 T N 1.793 116.386 114.554 0.066 0.000 2.728 29 T HA 0.265 4.615 4.350 0.000 0.000 0.296 29 T C -0.351 174.274 174.700 -0.125 0.000 0.940 29 T CA -0.495 61.572 62.100 -0.056 0.000 1.013 29 T CB 0.516 69.418 68.868 0.057 0.000 0.912 29 T HN 0.175 nan 8.240 nan 0.000 0.484 30 V N 5.102 124.883 119.914 -0.222 0.000 2.409 30 V HA 0.391 4.511 4.120 0.000 0.000 0.291 30 V C -0.266 175.731 176.094 -0.162 0.000 1.020 30 V CA -1.028 61.184 62.300 -0.146 0.000 0.848 30 V CB 1.605 33.365 31.823 -0.106 0.000 0.990 30 V HN 0.678 nan 8.190 nan 0.000 0.430 31 L N 6.429 127.588 121.223 -0.107 0.000 2.278 31 L HA 0.719 5.059 4.340 0.000 0.000 0.287 31 L C 0.427 177.255 176.870 -0.069 0.000 1.072 31 L CA 0.895 55.681 54.840 -0.090 0.000 0.819 31 L CB 0.982 43.006 42.059 -0.058 0.000 1.176 31 L HN 0.953 nan 8.230 nan 0.000 0.435 32 T N 0.723 115.234 114.554 -0.072 0.000 2.864 32 T HA 0.350 4.700 4.350 0.000 0.000 0.289 32 T C 0.897 175.567 174.700 -0.049 0.000 1.082 32 T CA -0.287 61.781 62.100 -0.054 0.000 1.009 32 T CB 0.994 69.829 68.868 -0.055 0.000 1.234 32 T HN 0.616 nan 8.240 nan 0.000 0.526 33 N N 0.427 119.103 118.700 -0.040 0.000 2.453 33 N HA -0.068 4.672 4.740 0.000 0.000 0.183 33 N C 1.038 176.522 175.510 -0.043 0.000 1.041 33 N CA 0.525 53.551 53.050 -0.040 0.000 0.900 33 N CB -0.349 38.120 38.487 -0.030 0.000 0.961 33 N HN 0.437 nan 8.380 nan 0.000 0.443 34 S N -0.483 115.192 115.700 -0.042 0.000 2.597 34 S HA 0.433 4.903 4.470 0.000 0.000 0.224 34 S C 0.863 175.436 174.600 -0.045 0.000 0.955 34 S CA 0.093 58.270 58.200 -0.038 0.000 0.933 34 S CB 0.043 63.224 63.200 -0.031 0.000 0.788 34 S HN 0.870 nan 8.310 nan 0.000 0.488 35 G N 0.744 109.510 108.800 -0.057 0.000 2.566 35 G HA2 -0.143 3.817 3.960 0.000 0.000 0.599 35 G HA3 -0.143 3.817 3.960 0.000 0.000 0.599 35 G C -0.806 174.036 174.900 -0.097 0.000 1.292 35 G CA -0.896 44.165 45.100 -0.066 0.000 0.922 35 G HN 0.214 nan 8.290 nan 0.000 0.514 36 V N 1.149 120.990 119.914 -0.122 0.000 2.455 36 V HA 0.530 4.650 4.120 0.000 0.000 0.273 36 V C 0.916 176.818 176.094 -0.319 0.000 1.045 36 V CA 0.086 62.252 62.300 -0.222 0.000 0.976 36 V CB 0.515 32.206 31.823 -0.222 0.000 0.993 36 V HN 0.636 nan 8.190 nan 0.000 0.475 37 L N 5.029 126.025 121.223 -0.379 0.000 2.319 37 L HA 0.603 4.943 4.340 0.000 0.000 0.267 37 L C -1.250 175.280 176.870 -0.567 0.000 1.011 37 L CA -0.880 53.758 54.840 -0.337 0.000 0.818 37 L CB 1.990 43.966 42.059 -0.138 0.000 1.316 37 L HN 0.461 nan 8.230 nan 0.000 0.432 38 Y N 2.168 122.470 120.300 0.003 0.000 2.345 38 Y HA 0.561 5.111 4.550 0.000 0.000 0.331 38 Y C -0.100 175.812 175.900 0.020 0.000 0.959 38 Y CA -0.417 57.687 58.100 0.007 0.000 1.204 38 Y CB 1.115 39.577 38.460 0.004 0.000 1.135 38 Y HN 0.251 nan 8.280 nan 0.000 0.477 39 I N 2.736 123.368 120.570 0.103 0.000 2.530 39 I HA 0.386 4.556 4.170 0.000 0.000 0.297 39 I C 0.186 176.358 176.117 0.091 0.000 1.011 39 I CA -1.143 60.208 61.300 0.084 0.000 1.107 39 I CB 2.177 40.198 38.000 0.035 0.000 1.285 39 I HN 0.527 nan 8.210 nan 0.000 0.436 40 T N -0.659 113.955 114.554 0.101 0.000 2.900 40 T HA 0.062 4.413 4.350 0.000 0.000 0.307 40 T C 0.695 175.435 174.700 0.066 0.000 1.065 40 T CA -0.581 61.574 62.100 0.091 0.000 1.105 40 T CB 0.887 69.831 68.868 0.127 0.000 0.979 40 T HN 0.490 nan 8.240 nan 0.000 0.544 41 D N 1.410 121.843 120.400 0.054 0.000 2.190 41 D HA -0.126 4.514 4.640 0.000 0.000 0.200 41 D C 1.545 177.866 176.300 0.035 0.000 0.992 41 D CA 1.695 55.719 54.000 0.039 0.000 0.854 41 D CB -0.315 40.505 40.800 0.033 0.000 0.936 41 D HN 0.904 nan 8.370 nan 0.000 0.462 42 D N -1.284 119.142 120.400 0.044 0.000 2.340 42 D HA 0.130 4.770 4.640 0.000 0.000 0.220 42 D C 1.543 177.859 176.300 0.026 0.000 1.039 42 D CA 0.731 54.752 54.000 0.035 0.000 0.866 42 D CB -0.314 40.513 40.800 0.044 0.000 0.913 42 D HN 0.172 nan 8.370 nan 0.000 0.523 43 G N 0.596 109.414 108.800 0.031 0.000 2.166 43 G HA2 -0.422 3.538 3.960 0.000 0.000 0.260 43 G HA3 -0.422 3.538 3.960 0.000 0.000 0.260 43 G C 1.071 175.965 174.900 -0.010 0.000 0.986 43 G CA 0.733 45.842 45.100 0.014 0.000 0.683 43 G HN 0.462 nan 8.290 nan 0.000 0.527 44 K N -0.772 119.624 120.400 -0.008 0.000 2.137 44 K HA 0.078 4.398 4.320 0.000 0.000 0.202 44 K C 0.593 177.007 176.600 -0.311 0.000 1.052 44 K CA 0.946 57.150 56.287 -0.138 0.000 0.961 44 K CB 0.122 32.554 32.500 -0.114 0.000 0.741 44 K HN 0.662 nan 8.250 nan 0.000 0.452 45 H N -0.888 118.193 119.070 0.018 0.000 2.572 45 H HA 0.430 4.986 4.556 -0.000 0.000 0.359 45 H C -0.883 174.463 175.328 0.030 0.000 1.134 45 H CA -0.568 55.494 56.048 0.022 0.000 1.187 45 H CB 1.872 31.649 29.762 0.025 0.000 1.597 45 H HN -0.101 nan 8.280 nan 0.000 0.524 46 I N 3.678 124.332 120.570 0.140 0.000 2.465 46 I HA 0.337 4.507 4.170 0.000 0.000 0.291 46 I C -0.652 175.533 176.117 0.114 0.000 1.014 46 I CA -0.522 60.838 61.300 0.099 0.000 1.093 46 I CB 1.662 39.691 38.000 0.047 0.000 1.267 46 I HN 0.373 nan 8.210 nan 0.000 0.431 47 I N 5.669 126.319 120.570 0.134 0.000 2.406 47 I HA 0.229 4.399 4.170 0.000 0.000 0.290 47 I C 1.078 177.293 176.117 0.163 0.000 0.999 47 I CA -0.634 60.750 61.300 0.141 0.000 1.124 47 I CB 1.800 39.888 38.000 0.146 0.000 1.289 47 I HN 0.623 nan 8.210 nan 0.000 0.441 48 Q N 4.135 124.006 119.800 0.118 0.000 2.014 48 Q HA -0.051 4.289 4.340 0.000 0.000 0.207 48 Q C 1.170 177.269 176.000 0.165 0.000 0.993 48 Q CA 1.636 57.501 55.803 0.102 0.000 0.850 48 Q CB -0.141 28.640 28.738 0.072 0.000 0.916 48 Q HN 1.024 nan 8.270 nan 0.000 0.417 49 G N 0.614 109.531 108.800 0.195 0.000 2.660 49 G HA2 -0.163 3.797 3.960 0.000 0.000 0.247 49 G HA3 -0.163 3.797 3.960 0.000 0.000 0.247 49 G C -2.449 172.539 174.900 0.147 0.000 1.328 49 G CA -0.488 44.754 45.100 0.236 0.000 0.884 49 G HN 0.234 nan 8.290 nan 0.000 0.531 50 P HA 0.454 nan 4.420 nan 0.000 0.271 50 P C 0.165 177.402 177.300 -0.104 0.000 1.244 50 P CA -0.362 62.751 63.100 0.021 0.000 0.793 50 P CB 0.394 31.948 31.700 -0.243 0.000 0.984 51 M N 1.168 120.581 119.600 -0.312 0.000 2.404 51 M HA 0.432 4.912 4.480 0.000 0.000 0.338 51 M C -1.701 174.359 176.300 -0.399 0.000 1.150 51 M CA -0.556 54.481 55.300 -0.438 0.000 1.016 51 M CB 0.860 32.887 32.600 -0.954 0.000 1.672 51 M HN 0.243 nan 8.290 nan 0.000 0.448 52 Y N 1.487 121.718 120.300 -0.114 0.000 2.425 52 Y HA 0.347 4.897 4.550 0.000 0.000 0.344 52 Y C -0.427 175.436 175.900 -0.062 0.000 0.969 52 Y CA -0.937 57.127 58.100 -0.060 0.000 1.052 52 Y CB 1.344 39.782 38.460 -0.037 0.000 1.215 52 Y HN 0.553 nan 8.280 nan 0.000 0.451 53 D N 2.633 123.096 120.400 0.106 0.000 2.347 53 D HA 0.208 4.848 4.640 0.000 0.000 0.235 53 D C 0.126 176.466 176.300 0.066 0.000 1.149 53 D CA -0.031 54.001 54.000 0.052 0.000 0.850 53 D CB 1.382 42.199 40.800 0.029 0.000 1.061 53 D HN 0.453 nan 8.370 nan 0.000 0.487 54 V N 1.902 121.841 119.914 0.042 0.000 3.043 54 V HA 0.172 4.292 4.120 0.000 0.000 0.357 54 V C 1.123 177.221 176.094 0.006 0.000 1.372 54 V CA 0.083 62.395 62.300 0.020 0.000 1.214 54 V CB -0.506 31.316 31.823 -0.001 0.000 1.224 54 V HN 0.477 nan 8.190 nan 0.000 0.507 55 S N -0.447 115.258 115.700 0.009 0.000 2.679 55 S HA 0.607 5.077 4.470 0.000 0.000 0.233 55 S C 0.705 175.308 174.600 0.004 0.000 0.951 55 S CA 0.314 58.516 58.200 0.003 0.000 0.973 55 S CB 0.051 63.253 63.200 0.003 0.000 0.778 55 S HN 0.937 nan 8.310 nan 0.000 0.477 56 G N 0.816 109.619 108.800 0.006 0.000 3.176 56 G HA2 0.460 4.420 3.960 0.000 0.000 0.272 56 G HA3 0.460 4.420 3.960 0.000 0.000 0.272 56 G C 0.682 175.582 174.900 0.001 0.000 1.349 56 G CA 0.046 45.149 45.100 0.005 0.000 0.953 56 G HN 0.259 nan 8.290 nan 0.000 0.559 57 T N -2.204 112.350 114.554 0.001 0.000 2.777 57 T HA 0.335 4.685 4.350 0.000 0.000 0.266 57 T C 1.008 175.705 174.700 -0.004 0.000 1.040 57 T CA 1.673 63.771 62.100 -0.003 0.000 1.141 57 T CB -0.183 68.683 68.868 -0.003 0.000 0.868 57 T HN 1.439 nan 8.240 nan 0.000 0.444 58 A N 1.534 124.356 122.820 0.003 0.000 2.435 58 A HA 0.735 5.055 4.320 0.000 0.000 0.304 58 A C -2.978 174.618 177.584 0.020 0.000 1.064 58 A CA -2.123 49.917 52.037 0.004 0.000 0.727 58 A CB 0.945 19.949 19.000 0.007 0.000 1.284 58 A HN 0.191 nan 8.150 nan 0.000 0.415 59 P HA 0.303 nan 4.420 nan 0.000 0.266 59 P C -0.897 176.485 177.300 0.136 0.000 1.195 59 P CA 0.056 63.198 63.100 0.069 0.000 0.768 59 P CB 0.639 32.336 31.700 -0.005 0.000 0.838 60 V N 3.563 123.575 119.914 0.163 0.000 2.407 60 V HA 0.230 4.350 4.120 0.000 0.000 0.291 60 V C 0.254 176.415 176.094 0.111 0.000 1.018 60 V CA -0.758 61.614 62.300 0.119 0.000 0.842 60 V CB 1.419 33.280 31.823 0.062 0.000 0.996 60 V HN 0.519 nan 8.190 nan 0.000 0.426 61 N N 4.057 122.790 118.700 0.055 0.000 2.402 61 N HA 0.087 4.827 4.740 0.000 0.000 0.259 61 N C 0.922 176.355 175.510 -0.128 0.000 1.167 61 N CA 0.186 53.130 53.050 -0.176 0.000 0.949 61 N CB 1.688 40.094 38.487 -0.136 0.000 1.212 61 N HN 0.439 nan 8.380 nan 0.000 0.493 62 V N 3.351 123.174 119.914 -0.152 0.000 2.407 62 V HA -0.203 3.917 4.120 0.000 0.000 0.248 62 V C 2.148 178.256 176.094 0.024 0.000 1.055 62 V CA 1.732 64.010 62.300 -0.037 0.000 1.049 62 V CB -0.670 31.134 31.823 -0.031 0.000 0.662 62 V HN 0.635 nan 8.190 nan 0.000 0.455 63 T N 0.336 114.894 114.554 0.007 0.000 2.708 63 T HA -0.227 4.124 4.350 0.000 0.000 0.266 63 T C 1.866 176.561 174.700 -0.009 0.000 1.037 63 T CA 2.000 64.120 62.100 0.034 0.000 1.146 63 T CB -0.464 68.408 68.868 0.007 0.000 0.865 63 T HN 0.564 nan 8.240 nan 0.000 0.435 64 N N 1.035 119.716 118.700 -0.032 0.000 2.149 64 N HA -0.121 4.619 4.740 0.000 0.000 0.188 64 N C 1.734 177.248 175.510 0.006 0.000 1.019 64 N CA 1.487 54.531 53.050 -0.010 0.000 0.857 64 N CB -0.157 38.328 38.487 -0.005 0.000 0.997 64 N HN 0.355 nan 8.380 nan 0.000 0.426 65 K N -0.572 119.832 120.400 0.007 0.000 2.026 65 K HA -0.166 4.155 4.320 0.000 0.000 0.208 65 K C 1.987 178.598 176.600 0.018 0.000 1.048 65 K CA 1.465 57.762 56.287 0.017 0.000 0.929 65 K CB -0.226 32.285 32.500 0.019 0.000 0.713 65 K HN 0.184 nan 8.250 nan 0.000 0.439 66 M N 1.082 120.693 119.600 0.018 0.000 2.108 66 M HA -0.114 4.366 4.480 0.000 0.000 0.261 66 M C 1.589 177.892 176.300 0.005 0.000 1.066 66 M CA 1.558 56.864 55.300 0.009 0.000 1.107 66 M CB -0.171 32.425 32.600 -0.007 0.000 1.356 66 M HN 0.214 nan 8.290 nan 0.000 0.406 67 L N -1.044 120.182 121.223 0.005 0.000 2.093 67 L HA -0.179 4.161 4.340 0.000 0.000 0.208 67 L C 2.281 179.168 176.870 0.029 0.000 1.085 67 L CA 0.958 55.805 54.840 0.012 0.000 0.755 67 L CB -0.743 41.321 42.059 0.008 0.000 0.904 67 L HN 0.336 nan 8.230 nan 0.000 0.435 68 L N -0.034 121.205 121.223 0.027 0.000 2.201 68 L HA -0.214 4.126 4.340 0.000 0.000 0.212 68 L C 2.654 179.541 176.870 0.028 0.000 1.105 68 L CA 1.077 55.936 54.840 0.032 0.000 0.775 68 L CB -0.438 41.639 42.059 0.029 0.000 0.913 68 L HN 0.282 nan 8.230 nan 0.000 0.440 69 K N -0.246 120.168 120.400 0.023 0.000 2.057 69 K HA -0.194 4.126 4.320 0.000 0.000 0.207 69 K C 2.180 178.794 176.600 0.024 0.000 1.049 69 K CA 1.115 57.414 56.287 0.021 0.000 0.931 69 K CB 0.143 32.653 32.500 0.017 0.000 0.714 69 K HN 0.247 nan 8.250 nan 0.000 0.440 70 Q N 0.562 120.379 119.800 0.028 0.000 2.119 70 Q HA -0.149 4.191 4.340 0.000 0.000 0.201 70 Q C 2.160 178.185 176.000 0.042 0.000 0.972 70 Q CA 0.857 56.681 55.803 0.036 0.000 0.847 70 Q CB -0.356 28.406 28.738 0.039 0.000 0.903 70 Q HN 0.271 nan 8.270 nan 0.000 0.433 71 L N 2.094 123.343 121.223 0.045 0.000 2.083 71 L HA -0.127 4.213 4.340 0.000 0.000 0.209 71 L C 2.045 178.925 176.870 0.016 0.000 1.083 71 L CA 1.603 56.466 54.840 0.038 0.000 0.752 71 L CB -0.723 41.364 42.059 0.048 0.000 0.899 71 L HN 0.277 nan 8.230 nan 0.000 0.433 72 N N -0.274 118.437 118.700 0.019 0.000 2.120 72 N HA -0.192 4.549 4.740 0.000 0.000 0.188 72 N C 1.752 177.272 175.510 0.016 0.000 1.024 72 N CA 1.366 54.425 53.050 0.014 0.000 0.852 72 N CB 0.081 38.578 38.487 0.016 0.000 1.003 72 N HN 0.439 nan 8.380 nan 0.000 0.424 73 A N 1.256 124.089 122.820 0.022 0.000 2.019 73 A HA -0.020 4.300 4.320 0.000 0.000 0.219 73 A C 2.252 179.855 177.584 0.032 0.000 1.164 73 A CA 0.678 52.731 52.037 0.028 0.000 0.644 73 A CB -0.464 18.555 19.000 0.033 0.000 0.805 73 A HN 0.364 nan 8.150 nan 0.000 0.449 74 L N -0.674 120.562 121.223 0.022 0.000 2.554 74 L HA -0.038 4.302 4.340 0.000 0.000 0.226 74 L C 2.054 178.923 176.870 -0.001 0.000 1.137 74 L CA 0.291 55.135 54.840 0.006 0.000 0.863 74 L CB -0.363 41.665 42.059 -0.052 0.000 0.985 74 L HN 0.482 nan 8.230 nan 0.000 0.451 75 E N 1.105 121.306 120.200 0.003 0.000 2.130 75 E HA -0.271 4.079 4.350 0.000 0.000 0.196 75 E C 1.906 178.519 176.600 0.022 0.000 0.998 75 E CA 1.478 57.879 56.400 0.002 0.000 0.806 75 E CB -0.038 29.661 29.700 -0.001 0.000 0.738 75 E HN 0.561 nan 8.360 nan 0.000 0.459 76 K N 0.675 121.098 120.400 0.038 0.000 2.442 76 K HA -0.109 4.211 4.320 0.000 0.000 0.198 76 K C 1.177 177.833 176.600 0.094 0.000 1.042 76 K CA 1.225 57.543 56.287 0.052 0.000 0.958 76 K CB 0.133 32.664 32.500 0.052 0.000 0.766 76 K HN 0.087 nan 8.250 nan 0.000 0.474 77 E N 0.387 120.666 120.200 0.133 0.000 2.526 77 E HA 0.186 4.536 4.350 0.000 0.000 0.208 77 E C -0.238 176.579 176.600 0.361 0.000 0.997 77 E CA -0.324 56.240 56.400 0.274 0.000 0.961 77 E CB 0.368 30.279 29.700 0.353 0.000 1.030 77 E HN 0.293 nan 8.360 nan 0.000 0.483 78 M N 1.311 121.014 119.600 0.173 0.000 2.233 78 M HA 0.258 4.738 4.480 0.000 0.000 0.350 78 M C 0.044 176.382 176.300 0.063 0.000 1.176 78 M CA 0.047 55.445 55.300 0.164 0.000 1.150 78 M CB 1.169 33.785 32.600 0.027 0.000 1.530 78 M HN -0.093 nan 8.290 nan 0.000 0.459 79 I N 3.086 123.673 120.570 0.028 0.000 2.301 79 I HA 0.217 4.387 4.170 0.000 0.000 0.292 79 I C -0.640 175.365 176.117 -0.187 0.000 1.046 79 I CA -0.659 60.530 61.300 -0.185 0.000 1.282 79 I CB 0.634 38.452 38.000 -0.303 0.000 1.409 79 I HN 0.314 nan 8.210 nan 0.000 0.484 80 V N 7.512 127.263 119.914 -0.271 0.000 2.370 80 V HA 0.220 4.340 4.120 0.000 0.000 0.279 80 V C -0.723 175.134 176.094 -0.396 0.000 1.029 80 V CA -0.521 61.633 62.300 -0.244 0.000 0.870 80 V CB 0.829 32.559 31.823 -0.155 0.000 0.984 80 V HN 0.409 nan 8.190 nan 0.000 0.451 81 Y N 3.873 124.065 120.300 -0.180 0.000 2.587 81 Y HA 0.393 4.943 4.550 0.000 0.000 0.328 81 Y C 0.504 176.346 175.900 -0.097 0.000 0.980 81 Y CA -0.509 57.515 58.100 -0.126 0.000 1.272 81 Y CB 1.095 39.464 38.460 -0.151 0.000 1.094 81 Y HN 0.520 nan 8.280 nan 0.000 0.503 82 K N 2.087 122.489 120.400 0.004 0.000 2.270 82 K HA 0.669 4.989 4.320 0.000 0.000 0.276 82 K C -0.105 176.513 176.600 0.030 0.000 1.023 82 K CA -0.392 55.898 56.287 0.004 0.000 0.955 82 K CB 0.661 33.147 32.500 -0.023 0.000 0.975 82 K HN 0.690 nan 8.250 nan 0.000 0.471 83 A N 5.458 128.295 122.820 0.028 0.000 2.354 83 A HA 0.281 4.602 4.320 0.000 0.000 0.269 83 A C -1.911 175.683 177.584 0.018 0.000 1.109 83 A CA -1.541 50.517 52.037 0.035 0.000 0.800 83 A CB 0.372 19.396 19.000 0.041 0.000 1.045 83 A HN 0.685 nan 8.150 nan 0.000 0.489 84 P HA -0.162 nan 4.420 nan 0.000 0.215 84 P C -0.075 177.225 177.300 0.001 0.000 1.163 84 P CA 1.446 64.551 63.100 0.009 0.000 0.894 84 P CB 0.140 31.847 31.700 0.011 0.000 0.791 85 Q N -0.631 119.170 119.800 0.001 0.000 2.368 85 Q HA 0.256 4.596 4.340 0.000 0.000 0.263 85 Q C -0.540 175.452 176.000 -0.013 0.000 1.009 85 Q CA -0.208 55.589 55.803 -0.009 0.000 0.818 85 Q CB 1.189 29.920 28.738 -0.011 0.000 1.239 85 Q HN 0.095 nan 8.270 nan 0.000 0.464 86 E N 2.710 122.898 120.200 -0.020 0.000 2.166 86 E HA 0.025 4.375 4.350 0.000 0.000 0.279 86 E C 0.124 176.684 176.600 -0.068 0.000 1.095 86 E CA -0.025 56.359 56.400 -0.026 0.000 0.888 86 E CB 0.502 30.190 29.700 -0.021 0.000 1.041 86 E HN 0.344 nan 8.360 nan 0.000 0.414 87 K N 2.862 123.201 120.400 -0.102 0.000 2.313 87 K HA 0.150 4.470 4.320 0.000 0.000 0.197 87 K C 0.173 176.473 176.600 -0.500 0.000 1.061 87 K CA 0.583 56.704 56.287 -0.278 0.000 0.980 87 K CB 0.445 32.783 32.500 -0.271 0.000 0.888 87 K HN 0.541 nan 8.250 nan 0.000 0.502 88 H N -0.892 118.186 119.070 0.012 0.000 2.980 88 H HA 0.427 4.983 4.556 0.000 0.000 0.367 88 H C -1.047 174.280 175.328 -0.001 0.000 1.206 88 H CA -0.797 55.258 56.048 0.010 0.000 1.126 88 H CB 2.254 32.028 29.762 0.020 0.000 1.838 88 H HN -0.341 nan 8.280 nan 0.000 0.552 89 V N 3.836 123.830 119.914 0.133 0.000 2.524 89 V HA 0.336 4.456 4.120 0.000 0.000 0.297 89 V C 0.124 176.233 176.094 0.025 0.000 1.035 89 V CA -0.656 61.673 62.300 0.048 0.000 0.867 89 V CB 1.657 33.493 31.823 0.021 0.000 1.004 89 V HN 0.570 nan 8.190 nan 0.000 0.426 90 I N 1.050 121.610 120.570 -0.017 0.000 2.740 90 I HA 0.818 4.988 4.170 0.000 0.000 0.303 90 I C -0.335 175.736 176.117 -0.076 0.000 1.044 90 I CA -0.473 60.802 61.300 -0.042 0.000 1.064 90 I CB 2.657 40.621 38.000 -0.059 0.000 1.249 90 I HN 0.404 nan 8.210 nan 0.000 0.433 91 T N 4.105 118.615 114.554 -0.073 0.000 2.779 91 T HA 0.557 4.907 4.350 0.000 0.000 0.280 91 T C -0.369 174.262 174.700 -0.115 0.000 0.987 91 T CA -0.433 61.596 62.100 -0.119 0.000 0.966 91 T CB 1.722 70.508 68.868 -0.136 0.000 0.933 91 T HN 0.416 nan 8.240 nan 0.000 0.442 92 V N 4.183 124.039 119.914 -0.097 0.000 2.409 92 V HA 0.434 4.555 4.120 0.000 0.000 0.291 92 V C -0.703 175.409 176.094 0.030 0.000 1.020 92 V CA -0.940 61.378 62.300 0.029 0.000 0.848 92 V CB 1.039 32.954 31.823 0.153 0.000 0.990 92 V HN 0.801 nan 8.190 nan 0.000 0.430 93 F N 3.127 123.153 119.950 0.127 0.000 2.444 93 F HA 0.488 5.015 4.527 0.001 0.000 0.360 93 F C 0.820 176.720 175.800 0.166 0.000 1.106 93 F CA 0.463 58.548 58.000 0.142 0.000 1.170 93 F CB 1.354 40.346 39.000 -0.014 0.000 1.113 93 F HN 0.462 nan 8.300 nan 0.000 0.521 94 T N 2.569 117.324 114.554 0.335 0.000 2.924 94 T HA 0.357 4.707 4.350 0.000 0.000 0.291 94 T C -1.665 173.201 174.700 0.276 0.000 1.045 94 T CA -0.642 61.605 62.100 0.244 0.000 1.015 94 T CB 1.328 70.209 68.868 0.021 0.000 1.103 94 T HN 0.517 nan 8.240 nan 0.000 0.496 95 D N 2.580 123.104 120.400 0.206 0.000 2.620 95 D HA 0.233 4.873 4.640 0.000 0.000 0.252 95 D C 1.578 177.930 176.300 0.087 0.000 1.207 95 D CA -0.783 53.313 54.000 0.159 0.000 0.884 95 D CB 0.941 41.834 40.800 0.155 0.000 1.262 95 D HN 0.632 nan 8.370 nan 0.000 0.552 96 I N 1.201 121.810 120.570 0.066 0.000 2.850 96 I HA -0.114 4.056 4.170 0.000 0.000 0.266 96 I C 1.336 177.540 176.117 0.145 0.000 1.257 96 I CA 1.243 62.552 61.300 0.015 0.000 1.465 96 I CB -0.603 37.326 38.000 -0.119 0.000 1.091 96 I HN 0.289 nan 8.210 nan 0.000 0.467 97 T N -2.337 112.261 114.554 0.074 0.000 3.086 97 T HA 0.132 4.482 4.350 0.000 0.000 0.250 97 T C 0.789 175.435 174.700 -0.090 0.000 1.074 97 T CA -0.201 61.950 62.100 0.085 0.000 0.988 97 T CB -0.849 68.040 68.868 0.036 0.000 0.988 97 T HN 0.444 nan 8.240 nan 0.000 0.530 98 C N 2.603 121.766 119.300 -0.229 0.000 2.482 98 C HA 0.711 5.171 4.460 0.000 0.000 0.378 98 C C 2.335 176.892 174.990 -0.722 0.000 1.284 98 C CA -0.293 58.548 59.018 -0.295 0.000 1.826 98 C CB -0.697 26.999 27.740 -0.075 0.000 2.473 98 C HN 0.650 nan 8.230 nan 0.000 0.562 99 G N 3.490 111.972 108.800 -0.530 0.000 2.469 99 G HA2 -0.230 3.731 3.960 0.000 0.000 0.219 99 G HA3 -0.230 3.731 3.960 0.000 0.000 0.219 99 G C 1.012 175.663 174.900 -0.415 0.000 1.150 99 G CA 1.092 45.895 45.100 -0.494 0.000 0.763 99 G HN 0.874 nan 8.290 nan 0.000 0.561 100 Y N 1.142 121.312 120.300 -0.217 0.000 2.439 100 Y HA 0.058 4.609 4.550 0.000 0.000 0.292 100 Y C 3.134 178.974 175.900 -0.100 0.000 1.130 100 Y CA 1.026 58.994 58.100 -0.220 0.000 1.254 100 Y CB 0.090 38.464 38.460 -0.145 0.000 1.000 100 Y HN 0.162 nan 8.280 nan 0.000 0.554 101 S N -1.494 114.233 115.700 0.045 0.000 2.436 101 S HA -0.119 4.351 4.470 0.000 0.000 0.228 101 S C 1.515 176.235 174.600 0.201 0.000 1.014 101 S CA 0.739 59.019 58.200 0.134 0.000 0.950 101 S CB -0.325 62.929 63.200 0.090 0.000 0.784 101 S HN 0.620 nan 8.310 nan 0.000 0.504 102 H N 1.041 120.167 119.070 0.093 0.000 2.326 102 H HA 0.016 4.572 4.556 0.000 0.000 0.301 102 H C 2.357 177.754 175.328 0.115 0.000 1.081 102 H CA 1.239 57.336 56.048 0.081 0.000 1.334 102 H CB 0.043 29.803 29.762 -0.003 0.000 1.385 102 H HN 0.193 nan 8.280 nan 0.000 0.504 103 K N 1.135 121.629 120.400 0.157 0.000 2.026 103 K HA -0.154 4.166 4.320 0.000 0.000 0.208 103 K C 2.262 179.007 176.600 0.242 0.000 1.048 103 K CA 1.055 57.396 56.287 0.089 0.000 0.929 103 K CB -0.202 32.211 32.500 -0.144 0.000 0.713 103 K HN 0.202 nan 8.250 nan 0.000 0.439 104 L N 0.447 121.875 121.223 0.343 0.000 2.012 104 L HA -0.264 4.077 4.340 0.000 0.000 0.210 104 L C 2.482 179.652 176.870 0.501 0.000 1.073 104 L CA 1.970 57.154 54.840 0.573 0.000 0.748 104 L CB -0.392 41.969 42.059 0.503 0.000 0.891 104 L HN 0.370 nan 8.230 nan 0.000 0.431 105 H N 0.008 119.282 119.070 0.341 0.000 2.387 105 H HA -0.160 4.396 4.556 0.000 0.000 0.299 105 H C 2.096 177.542 175.328 0.196 0.000 1.090 105 H CA 1.946 58.166 56.048 0.287 0.000 1.332 105 H CB 0.121 30.106 29.762 0.371 0.000 1.386 105 H HN 0.438 nan 8.280 nan 0.000 0.516 106 E N -0.235 120.073 120.200 0.180 0.000 2.268 106 E HA -0.151 4.199 4.350 0.000 0.000 0.195 106 E C 1.227 177.850 176.600 0.038 0.000 0.995 106 E CA 0.820 57.267 56.400 0.077 0.000 0.836 106 E CB 0.120 29.878 29.700 0.097 0.000 0.763 106 E HN 0.668 nan 8.360 nan 0.000 0.491 107 Q N -0.396 119.464 119.800 0.100 0.000 2.220 107 Q HA 0.103 4.444 4.340 0.000 0.000 0.205 107 Q C 1.433 177.453 176.000 0.033 0.000 0.865 107 Q CA -0.298 55.515 55.803 0.016 0.000 0.960 107 Q CB 0.284 28.998 28.738 -0.040 0.000 1.097 107 Q HN 0.145 nan 8.270 nan 0.000 0.493 108 M N 1.179 120.823 119.600 0.073 0.000 2.144 108 M HA -0.187 4.294 4.480 0.000 0.000 0.260 108 M C 1.930 178.256 176.300 0.044 0.000 1.067 108 M CA 1.888 57.232 55.300 0.072 0.000 1.095 108 M CB -0.347 32.066 32.600 -0.312 0.000 1.365 108 M HN 0.277 nan 8.290 nan 0.000 0.406 109 A N -0.328 122.481 122.820 -0.018 0.000 1.940 109 A HA -0.191 4.129 4.320 0.000 0.000 0.219 109 A C 1.901 179.479 177.584 -0.010 0.000 1.176 109 A CA 2.114 54.148 52.037 -0.004 0.000 0.631 109 A CB -0.987 18.005 19.000 -0.013 0.000 0.814 109 A HN 0.607 nan 8.150 nan 0.000 0.446 110 D N -1.397 118.962 120.400 -0.068 0.000 2.123 110 D HA -0.110 4.530 4.640 0.000 0.000 0.200 110 D C 1.703 177.939 176.300 -0.107 0.000 0.976 110 D CA 1.238 55.165 54.000 -0.121 0.000 0.831 110 D CB -0.387 40.286 40.800 -0.212 0.000 0.974 110 D HN 0.567 nan 8.370 nan 0.000 0.469 111 Y N 1.848 122.149 120.300 0.003 0.000 2.128 111 Y HA -0.141 4.410 4.550 0.000 0.000 0.284 111 Y C 2.181 178.087 175.900 0.010 0.000 1.154 111 Y CA 1.047 59.150 58.100 0.005 0.000 1.149 111 Y CB -0.855 37.599 38.460 -0.010 0.000 0.976 111 Y HN 0.042 nan 8.280 nan 0.000 0.505 112 N N -0.452 118.346 118.700 0.163 0.000 2.120 112 N HA -0.182 4.558 4.740 0.000 0.000 0.188 112 N C 1.969 177.519 175.510 0.066 0.000 1.024 112 N CA 0.803 53.913 53.050 0.100 0.000 0.852 112 N CB -0.302 38.234 38.487 0.082 0.000 1.003 112 N HN 0.338 nan 8.380 nan 0.000 0.424 113 A N 1.038 123.884 122.820 0.044 0.000 2.019 113 A HA -0.034 4.286 4.320 0.000 0.000 0.219 113 A C 1.826 179.429 177.584 0.031 0.000 1.164 113 A CA 0.921 52.974 52.037 0.025 0.000 0.644 113 A CB -0.387 18.617 19.000 0.007 0.000 0.805 113 A HN 0.214 nan 8.150 nan 0.000 0.449 114 L N -1.043 120.207 121.223 0.046 0.000 2.627 114 L HA 0.208 4.548 4.340 0.000 0.000 0.232 114 L C 1.509 178.431 176.870 0.086 0.000 1.150 114 L CA 0.460 55.335 54.840 0.059 0.000 0.917 114 L CB -0.262 41.834 42.059 0.062 0.000 1.104 114 L HN 0.573 nan 8.230 nan 0.000 0.445 115 G N 0.928 109.773 108.800 0.074 0.000 2.136 115 G HA2 -0.274 3.686 3.960 0.000 0.000 0.242 115 G HA3 -0.274 3.686 3.960 0.000 0.000 0.242 115 G C 0.097 175.057 174.900 0.100 0.000 0.989 115 G CA -0.262 44.876 45.100 0.064 0.000 0.682 115 G HN 0.315 nan 8.290 nan 0.000 0.522 116 I N 1.878 122.530 120.570 0.136 0.000 2.312 116 I HA 0.322 4.492 4.170 0.000 0.000 0.290 116 I C 0.419 176.585 176.117 0.082 0.000 1.008 116 I CA -0.480 60.907 61.300 0.144 0.000 1.226 116 I CB 1.603 39.709 38.000 0.177 0.000 1.371 116 I HN -0.022 nan 8.210 nan 0.000 0.468 117 T N 6.139 120.723 114.554 0.049 0.000 2.780 117 T HA 0.358 4.708 4.350 0.000 0.000 0.294 117 T C -0.032 174.641 174.700 -0.045 0.000 0.949 117 T CA -0.308 61.797 62.100 0.008 0.000 1.074 117 T CB 1.124 69.992 68.868 0.000 0.000 0.910 117 T HN 0.176 nan 8.240 nan 0.000 0.501 118 V N 5.783 125.640 119.914 -0.095 0.000 2.398 118 V HA 0.476 4.596 4.120 0.000 0.000 0.286 118 V C 0.139 176.081 176.094 -0.253 0.000 1.026 118 V CA -0.892 61.272 62.300 -0.227 0.000 0.868 118 V CB 1.418 33.002 31.823 -0.399 0.000 0.982 118 V HN 0.742 nan 8.190 nan 0.000 0.443 119 R N 4.185 124.547 120.500 -0.230 0.000 2.337 119 R HA 0.522 4.862 4.340 0.000 0.000 0.319 119 R C -1.579 174.651 176.300 -0.117 0.000 0.954 119 R CA -0.667 55.332 56.100 -0.167 0.000 0.840 119 R CB 1.380 31.619 30.300 -0.101 0.000 1.164 119 R HN 0.555 nan 8.270 nan 0.000 0.472 120 Y N 2.493 122.784 120.300 -0.015 0.000 2.320 120 Y HA 0.427 4.977 4.550 0.000 0.000 0.324 120 Y C 0.476 176.505 175.900 0.215 0.000 1.190 120 Y CA -0.636 57.494 58.100 0.050 0.000 1.215 120 Y CB 1.003 39.483 38.460 0.033 0.000 1.221 120 Y HN 0.320 nan 8.280 nan 0.000 0.486 121 L N 1.872 123.243 121.223 0.246 0.000 2.388 121 L HA 0.773 5.113 4.340 0.000 0.000 0.264 121 L C -0.429 176.512 176.870 0.118 0.000 0.998 121 L CA -1.394 53.443 54.840 -0.006 0.000 0.817 121 L CB 2.069 43.786 42.059 -0.570 0.000 1.338 121 L HN 0.713 nan 8.230 nan 0.000 0.414 122 A N 1.826 124.610 122.820 -0.060 0.000 2.354 122 A HA 0.594 4.914 4.320 0.000 0.000 0.269 122 A C -1.108 176.657 177.584 0.301 0.000 1.109 122 A CA 0.047 52.008 52.037 -0.125 0.000 0.800 122 A CB 0.314 18.877 19.000 -0.729 0.000 1.045 122 A HN 0.531 nan 8.150 nan 0.000 0.489 123 F N 4.303 124.356 119.950 0.173 0.000 3.094 123 F HA 0.370 4.897 4.527 0.000 0.000 0.385 123 F C -2.528 173.350 175.800 0.129 0.000 1.231 123 F CA -2.016 56.136 58.000 0.253 0.000 1.207 123 F CB 2.176 41.381 39.000 0.342 0.000 1.703 123 F HN 0.375 nan 8.300 nan 0.000 0.610 124 P HA 0.156 nan 4.420 nan 0.000 0.274 124 P C 0.243 177.395 177.300 -0.247 0.000 1.291 124 P CA 0.024 62.985 63.100 -0.231 0.000 0.815 124 P CB 0.970 32.442 31.700 -0.379 0.000 0.897 125 R N 2.770 123.296 120.500 0.043 0.000 2.127 125 R HA -0.162 4.178 4.340 0.000 0.000 0.238 125 R C 1.765 178.075 176.300 0.017 0.000 1.134 125 R CA 1.685 57.872 56.100 0.145 0.000 0.975 125 R CB -0.296 30.108 30.300 0.172 0.000 0.865 125 R HN 0.596 nan 8.270 nan 0.000 0.447 126 Q N -0.051 119.710 119.800 -0.065 0.000 2.415 126 Q HA 0.134 4.474 4.340 0.000 0.000 0.206 126 Q C 0.447 176.342 176.000 -0.175 0.000 0.946 126 Q CA 0.192 55.944 55.803 -0.084 0.000 0.951 126 Q CB 0.778 29.475 28.738 -0.069 0.000 1.026 126 Q HN 0.427 nan 8.270 nan 0.000 0.510 127 G N 0.559 109.145 108.800 -0.357 0.000 2.782 127 G HA2 -0.267 3.693 3.960 0.000 0.000 0.228 127 G HA3 -0.267 3.693 3.960 0.000 0.000 0.228 127 G C -0.538 174.028 174.900 -0.558 0.000 1.372 127 G CA -0.948 43.798 45.100 -0.591 0.000 0.862 127 G HN 0.186 nan 8.290 nan 0.000 0.547 128 L N 0.846 121.760 121.223 -0.515 0.000 2.461 128 L HA 0.296 4.636 4.340 0.000 0.000 0.272 128 L C 1.334 178.083 176.870 -0.203 0.000 1.197 128 L CA 0.806 55.445 54.840 -0.334 0.000 0.836 128 L CB 0.345 42.269 42.059 -0.225 0.000 1.105 128 L HN 0.870 nan 8.230 nan 0.000 0.477 129 D N -1.171 119.131 120.400 -0.162 0.000 2.653 129 D HA -0.168 4.472 4.640 0.000 0.000 0.184 129 D C 0.618 176.855 176.300 -0.104 0.000 0.993 129 D CA 1.285 55.218 54.000 -0.111 0.000 1.027 129 D CB -0.881 39.867 40.800 -0.086 0.000 1.089 129 D HN 0.725 nan 8.370 nan 0.000 0.447 130 S N 0.671 116.292 115.700 -0.132 0.000 2.589 130 S HA 0.125 4.595 4.470 0.000 0.000 0.265 130 S C 1.135 175.682 174.600 -0.087 0.000 1.342 130 S CA -0.012 58.124 58.200 -0.107 0.000 1.005 130 S CB 1.351 64.473 63.200 -0.130 0.000 0.909 130 S HN -0.013 nan 8.310 nan 0.000 0.555 131 D N 1.415 121.777 120.400 -0.064 0.000 2.144 131 D HA -0.094 4.546 4.640 0.000 0.000 0.199 131 D C 2.185 178.455 176.300 -0.051 0.000 0.984 131 D CA 1.638 55.609 54.000 -0.049 0.000 0.834 131 D CB -0.830 39.949 40.800 -0.036 0.000 0.955 131 D HN 0.697 nan 8.370 nan 0.000 0.465 132 A N 1.382 124.167 122.820 -0.058 0.000 1.877 132 A HA -0.211 4.109 4.320 0.000 0.000 0.216 132 A C 2.175 179.718 177.584 -0.069 0.000 1.186 132 A CA 1.519 53.525 52.037 -0.051 0.000 0.620 132 A CB -0.448 18.521 19.000 -0.051 0.000 0.822 132 A HN 0.119 nan 8.150 nan 0.000 0.443 133 E N 0.428 120.556 120.200 -0.119 0.000 2.072 133 E HA -0.199 4.152 4.350 0.000 0.000 0.191 133 E C 1.908 178.452 176.600 -0.095 0.000 0.985 133 E CA 1.411 57.722 56.400 -0.149 0.000 0.801 133 E CB -0.215 29.354 29.700 -0.220 0.000 0.750 133 E HN 0.633 nan 8.360 nan 0.000 0.452 134 K N 0.320 120.675 120.400 -0.075 0.000 2.032 134 K HA -0.204 4.116 4.320 0.000 0.000 0.209 134 K C 2.234 178.824 176.600 -0.017 0.000 1.048 134 K CA 1.624 57.884 56.287 -0.046 0.000 0.927 134 K CB -0.161 32.314 32.500 -0.042 0.000 0.712 134 K HN 0.016 nan 8.250 nan 0.000 0.441 135 E N 0.981 121.173 120.200 -0.013 0.000 2.072 135 E HA -0.080 4.270 4.350 0.000 0.000 0.191 135 E C 1.901 178.536 176.600 0.058 0.000 0.985 135 E CA 1.201 57.604 56.400 0.006 0.000 0.801 135 E CB 0.042 29.733 29.700 -0.015 0.000 0.750 135 E HN 0.191 nan 8.360 nan 0.000 0.452 136 M N -0.081 119.568 119.600 0.083 0.000 2.229 136 M HA -0.107 4.373 4.480 0.000 0.000 0.264 136 M C 2.115 178.584 176.300 0.283 0.000 1.063 136 M CA 1.254 56.701 55.300 0.246 0.000 1.114 136 M CB -0.154 32.552 32.600 0.177 0.000 1.387 136 M HN -0.062 nan 8.290 nan 0.000 0.420 137 K N 1.316 121.775 120.400 0.098 0.000 2.063 137 K HA -0.094 4.226 4.320 0.000 0.000 0.208 137 K C 1.802 178.484 176.600 0.137 0.000 1.048 137 K CA 1.901 58.233 56.287 0.075 0.000 0.928 137 K CB -0.430 32.067 32.500 -0.004 0.000 0.713 137 K HN 0.242 nan 8.250 nan 0.000 0.442 138 A N 0.489 123.372 122.820 0.104 0.000 1.930 138 A HA -0.065 4.255 4.320 0.000 0.000 0.217 138 A C 2.255 179.909 177.584 0.117 0.000 1.175 138 A CA 1.600 53.689 52.037 0.086 0.000 0.627 138 A CB -0.586 18.442 19.000 0.046 0.000 0.815 138 A HN 0.355 nan 8.150 nan 0.000 0.443 139 I N -2.104 118.567 120.570 0.169 0.000 2.202 139 I HA -0.254 3.916 4.170 0.000 0.000 0.242 139 I C 2.458 178.665 176.117 0.149 0.000 1.091 139 I CA 1.039 62.428 61.300 0.148 0.000 1.368 139 I CB -0.309 37.800 38.000 0.182 0.000 1.058 139 I HN 0.529 nan 8.210 nan 0.000 0.410 140 W N -0.053 121.305 121.300 0.098 0.000 2.525 140 W HA -0.126 4.534 4.660 0.001 0.000 0.259 140 W C 2.016 178.576 176.519 0.068 0.000 1.253 140 W CA 0.626 58.033 57.345 0.105 0.000 1.262 140 W CB -0.118 29.404 29.460 0.104 0.000 1.122 140 W HN 0.229 nan 8.180 nan 0.000 0.607 141 c N -0.126 118.610 118.600 0.227 0.000 2.697 141 c HA 0.429 4.999 4.570 0.000 0.000 0.267 141 c C 1.404 175.542 174.090 0.081 0.000 1.278 141 c CA -0.271 56.139 56.329 0.136 0.000 1.708 141 c CB -1.724 40.848 42.510 0.104 0.000 1.860 141 c HN 0.057 nan 8.230 nan 0.000 0.589 142 A N 0.559 123.417 122.820 0.063 0.000 2.304 142 A HA 0.332 4.652 4.320 0.000 0.000 0.271 142 A C 1.500 179.094 177.584 0.017 0.000 1.091 142 A CA -0.225 51.831 52.037 0.032 0.000 0.812 142 A CB 0.310 19.323 19.000 0.021 0.000 1.056 142 A HN 0.475 nan 8.150 nan 0.000 0.489 143 K N -0.043 120.364 120.400 0.011 0.000 1.991 143 K HA -0.173 4.147 4.320 0.000 0.000 0.212 143 K C -0.145 176.449 176.600 -0.011 0.000 1.049 143 K CA 1.883 58.172 56.287 0.004 0.000 0.932 143 K CB -0.042 32.460 32.500 0.004 0.000 0.717 143 K HN 0.736 nan 8.250 nan 0.000 0.441 144 D N 0.546 120.937 120.400 -0.015 0.000 2.473 144 D HA 0.096 4.736 4.640 0.000 0.000 0.226 144 D C 0.105 176.378 176.300 -0.045 0.000 1.089 144 D CA -0.071 53.910 54.000 -0.033 0.000 0.883 144 D CB 1.222 42.010 40.800 -0.020 0.000 1.029 144 D HN 0.141 nan 8.370 nan 0.000 0.517 145 K N 2.257 122.603 120.400 -0.091 0.000 2.097 145 K HA -0.143 4.177 4.320 0.000 0.000 0.206 145 K C 1.313 177.848 176.600 -0.109 0.000 1.049 145 K CA 1.127 57.325 56.287 -0.148 0.000 0.933 145 K CB 0.213 32.548 32.500 -0.274 0.000 0.717 145 K HN 0.301 nan 8.250 nan 0.000 0.442 146 N N 0.985 119.603 118.700 -0.136 0.000 2.058 146 N HA -0.153 4.587 4.740 0.000 0.000 0.191 146 N C 1.599 177.194 175.510 0.141 0.000 1.037 146 N CA 0.960 53.957 53.050 -0.088 0.000 0.848 146 N CB -0.045 38.255 38.487 -0.313 0.000 1.021 146 N HN -0.025 nan 8.380 nan 0.000 0.422 147 K N 0.989 121.430 120.400 0.068 0.000 2.103 147 K HA -0.002 4.319 4.320 0.000 0.000 0.207 147 K C 1.749 178.412 176.600 0.105 0.000 1.048 147 K CA 1.206 57.550 56.287 0.096 0.000 0.930 147 K CB -0.356 32.172 32.500 0.046 0.000 0.716 147 K HN 0.209 nan 8.250 nan 0.000 0.444 148 A N 0.041 122.905 122.820 0.073 0.000 1.898 148 A HA -0.131 4.189 4.320 0.000 0.000 0.216 148 A C 2.121 179.747 177.584 0.070 0.000 1.181 148 A CA 1.053 53.122 52.037 0.052 0.000 0.620 148 A CB -0.694 18.320 19.000 0.023 0.000 0.819 148 A HN 0.361 nan 8.150 nan 0.000 0.442 149 F N 1.130 121.057 119.950 -0.038 0.000 2.146 149 F HA -0.159 4.368 4.527 0.000 0.000 0.298 149 F C 1.834 177.614 175.800 -0.034 0.000 1.096 149 F CA 1.966 59.919 58.000 -0.079 0.000 1.275 149 F CB -0.095 38.851 39.000 -0.089 0.000 1.008 149 F HN 0.229 nan 8.300 nan 0.000 0.480 150 D N 0.393 121.013 120.400 0.366 0.000 2.092 150 D HA -0.194 4.446 4.640 0.000 0.000 0.193 150 D C 1.910 178.295 176.300 0.140 0.000 0.994 150 D CA 1.699 55.915 54.000 0.360 0.000 0.828 150 D CB -0.647 40.367 40.800 0.356 0.000 0.963 150 D HN 0.284 nan 8.370 nan 0.000 0.450 151 D N 0.101 120.552 120.400 0.085 0.000 2.123 151 D HA -0.110 4.530 4.640 0.000 0.000 0.196 151 D C 2.298 178.579 176.300 -0.032 0.000 0.992 151 D CA 0.505 54.521 54.000 0.026 0.000 0.833 151 D CB -0.347 40.465 40.800 0.020 0.000 0.954 151 D HN 0.079 nan 8.370 nan 0.000 0.455 152 V N 1.129 120.989 119.914 -0.090 0.000 2.307 152 V HA -0.208 3.912 4.120 0.000 0.000 0.245 152 V C 2.358 178.336 176.094 -0.193 0.000 1.045 152 V CA 1.143 63.350 62.300 -0.155 0.000 1.024 152 V CB -0.309 31.376 31.823 -0.230 0.000 0.651 152 V HN 0.212 nan 8.190 nan 0.000 0.449 153 M N -0.257 119.195 119.600 -0.246 0.000 2.539 153 M HA -0.028 4.452 4.480 0.000 0.000 0.261 153 M C 1.907 178.154 176.300 -0.088 0.000 1.069 153 M CA 1.519 56.704 55.300 -0.192 0.000 1.081 153 M CB -1.226 31.307 32.600 -0.112 0.000 1.412 153 M HN 0.416 nan 8.290 nan 0.000 0.482 154 A N -1.198 121.593 122.820 -0.048 0.000 2.308 154 A HA 0.487 4.807 4.320 0.000 0.000 0.217 154 A C 1.706 179.260 177.584 -0.050 0.000 1.216 154 A CA 0.799 52.822 52.037 -0.023 0.000 0.864 154 A CB -0.305 18.706 19.000 0.017 0.000 0.902 154 A HN 0.564 nan 8.150 nan 0.000 0.499 155 G N -0.418 108.335 108.800 -0.079 0.000 2.195 155 G HA2 -0.248 3.712 3.960 0.000 0.000 0.246 155 G HA3 -0.248 3.712 3.960 0.000 0.000 0.246 155 G C 0.345 175.213 174.900 -0.052 0.000 0.984 155 G CA 0.479 45.535 45.100 -0.074 0.000 0.633 155 G HN 0.547 nan 8.290 nan 0.000 0.525 156 K N 0.642 121.018 120.400 -0.040 0.000 2.107 156 K HA 0.568 4.888 4.320 0.000 0.000 0.251 156 K C 0.529 177.111 176.600 -0.030 0.000 1.012 156 K CA 0.143 56.414 56.287 -0.027 0.000 0.920 156 K CB 1.254 33.747 32.500 -0.012 0.000 1.033 156 K HN 0.156 nan 8.250 nan 0.000 0.478 157 S N 0.238 115.925 115.700 -0.021 0.000 2.652 157 S HA 0.382 4.852 4.470 0.000 0.000 0.270 157 S C -1.001 173.593 174.600 -0.011 0.000 1.243 157 S CA -0.809 57.380 58.200 -0.019 0.000 0.999 157 S CB 1.146 64.337 63.200 -0.014 0.000 0.973 157 S HN 0.340 nan 8.310 nan 0.000 0.544 158 V N 1.996 121.905 119.914 -0.007 0.000 2.876 158 V HA 0.781 4.901 4.120 0.000 0.000 0.312 158 V C -0.209 175.888 176.094 0.006 0.000 1.085 158 V CA -0.618 61.683 62.300 0.002 0.000 0.945 158 V CB 1.616 33.441 31.823 0.004 0.000 1.017 158 V HN 1.158 nan 8.190 nan 0.000 0.428 159 A N 7.598 130.423 122.820 0.009 0.000 2.535 159 A HA 0.456 4.776 4.320 0.000 0.000 0.290 159 A C -2.026 175.568 177.584 0.016 0.000 1.270 159 A CA -0.508 51.535 52.037 0.011 0.000 0.937 159 A CB -1.139 17.867 19.000 0.011 0.000 1.096 159 A HN 0.776 nan 8.150 nan 0.000 0.534 160 P HA 0.303 nan 4.420 nan 0.000 0.271 160 P C 0.076 177.390 177.300 0.023 0.000 1.228 160 P CA 0.677 63.788 63.100 0.019 0.000 0.797 160 P CB 0.507 32.214 31.700 0.012 0.000 0.914 161 A N -0.050 122.787 122.820 0.029 0.000 2.601 161 A HA 0.583 4.904 4.320 0.000 0.000 0.291 161 A C -0.865 176.736 177.584 0.029 0.000 1.075 161 A CA -0.324 51.731 52.037 0.030 0.000 0.671 161 A CB 1.102 20.125 19.000 0.039 0.000 1.277 161 A HN 0.306 nan 8.150 nan 0.000 0.417 162 S N 0.488 116.203 115.700 0.025 0.000 2.060 162 S HA 0.465 4.935 4.470 0.000 0.000 0.156 162 S C 0.145 174.761 174.600 0.026 0.000 1.690 162 S CA -0.016 58.197 58.200 0.021 0.000 1.238 162 S CB -1.302 61.906 63.200 0.013 0.000 1.150 162 S HN 1.708 nan 8.310 nan 0.000 0.437 163 c N 1.602 120.224 118.600 0.037 0.000 2.596 163 c HA 0.661 5.231 4.570 0.000 0.000 0.372 163 c C 1.827 175.941 174.090 0.039 0.000 1.881 163 c CA 0.178 56.533 56.329 0.043 0.000 1.902 163 c CB 0.060 42.608 42.510 0.064 0.000 1.922 163 c HN 0.737 nan 8.230 nan 0.000 0.495 164 D N -0.048 120.379 120.400 0.047 0.000 2.355 164 D HA 0.030 4.670 4.640 0.000 0.000 0.218 164 D C 0.373 176.700 176.300 0.045 0.000 1.004 164 D CA -0.005 54.020 54.000 0.041 0.000 0.880 164 D CB -0.546 40.281 40.800 0.045 0.000 0.911 164 D HN 0.364 nan 8.370 nan 0.000 0.528 165 V N 1.141 121.091 119.914 0.061 0.000 2.572 165 V HA 0.140 4.260 4.120 0.000 0.000 0.291 165 V C -0.039 176.038 176.094 -0.029 0.000 1.039 165 V CA 0.026 62.356 62.300 0.050 0.000 1.055 165 V CB 0.957 32.850 31.823 0.118 0.000 0.969 165 V HN 0.188 nan 8.190 nan 0.000 0.482 166 D N 4.375 124.725 120.400 -0.083 0.000 2.471 166 D HA 0.319 4.960 4.640 0.000 0.000 0.245 166 D C 0.806 176.946 176.300 -0.267 0.000 1.116 166 D CA -0.590 53.336 54.000 -0.122 0.000 0.853 166 D CB 1.428 42.194 40.800 -0.057 0.000 1.123 166 D HN 0.210 nan 8.370 nan 0.000 0.540 167 I N 2.737 123.103 120.570 -0.341 0.000 2.423 167 I HA -0.205 3.965 4.170 0.000 0.000 0.254 167 I C 2.273 178.239 176.117 -0.251 0.000 1.151 167 I CA 0.790 61.798 61.300 -0.488 0.000 1.421 167 I CB -1.351 36.420 38.000 -0.381 0.000 1.079 167 I HN 0.462 nan 8.210 nan 0.000 0.431 168 A N 0.726 123.465 122.820 -0.135 0.000 1.986 168 A HA -0.237 4.083 4.320 0.000 0.000 0.220 168 A C 1.994 179.614 177.584 0.061 0.000 1.171 168 A CA 1.987 54.019 52.037 -0.008 0.000 0.640 168 A CB -0.536 18.457 19.000 -0.012 0.000 0.811 168 A HN 0.369 nan 8.150 nan 0.000 0.451 169 D N -0.859 119.563 120.400 0.035 0.000 2.097 169 D HA -0.131 4.509 4.640 0.000 0.000 0.195 169 D C 1.719 178.173 176.300 0.257 0.000 0.989 169 D CA 1.570 55.648 54.000 0.130 0.000 0.827 169 D CB -0.598 40.296 40.800 0.156 0.000 0.966 169 D HN 0.765 nan 8.370 nan 0.000 0.456 170 H N -1.154 117.960 119.070 0.073 0.000 2.321 170 H HA -0.151 4.405 4.556 0.000 0.000 0.300 170 H C 2.050 177.556 175.328 0.295 0.000 1.087 170 H CA 0.884 57.047 56.048 0.192 0.000 1.319 170 H CB -0.069 29.729 29.762 0.059 0.000 1.379 170 H HN 0.131 nan 8.280 nan 0.000 0.501 171 Y N 1.812 122.183 120.300 0.120 0.000 2.097 171 Y HA -0.262 4.288 4.550 0.001 0.000 0.282 171 Y C 2.667 178.555 175.900 -0.020 0.000 1.152 171 Y CA 1.111 59.147 58.100 -0.108 0.000 1.136 171 Y CB -0.711 37.569 38.460 -0.299 0.000 0.975 171 Y HN 0.156 nan 8.280 nan 0.000 0.498 172 A N -0.042 122.764 122.820 -0.023 0.000 1.883 172 A HA -0.212 4.109 4.320 0.000 0.000 0.217 172 A C 2.233 179.776 177.584 -0.069 0.000 1.186 172 A CA 1.903 53.877 52.037 -0.104 0.000 0.624 172 A CB -1.312 17.680 19.000 -0.012 0.000 0.822 172 A HN 0.535 nan 8.150 nan 0.000 0.444 173 L N 0.078 121.323 121.223 0.037 0.000 2.093 173 L HA 0.012 4.352 4.340 0.000 0.000 0.208 173 L C 2.392 179.216 176.870 -0.078 0.000 1.085 173 L CA 2.240 57.106 54.840 0.044 0.000 0.755 173 L CB -1.106 41.052 42.059 0.165 0.000 0.904 173 L HN 0.306 nan 8.230 nan 0.000 0.435 174 G N -0.951 107.737 108.800 -0.186 0.000 2.446 174 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 174 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 174 G C 1.547 176.231 174.900 -0.359 0.000 1.168 174 G CA 1.170 45.830 45.100 -0.733 0.000 0.771 174 G HN 0.325 nan 8.290 nan 0.000 0.551 175 V N 0.702 120.533 119.914 -0.137 0.000 2.287 175 V HA -0.224 3.896 4.120 0.000 0.000 0.248 175 V C 2.988 178.992 176.094 -0.151 0.000 1.053 175 V CA 2.025 64.230 62.300 -0.158 0.000 1.027 175 V CB -0.466 31.194 31.823 -0.271 0.000 0.646 175 V HN 0.348 nan 8.190 nan 0.000 0.447 176 Q N -0.518 119.202 119.800 -0.132 0.000 2.226 176 Q HA -0.067 4.273 4.340 0.000 0.000 0.204 176 Q C 2.126 178.071 176.000 -0.092 0.000 0.975 176 Q CA 1.270 57.017 55.803 -0.094 0.000 0.866 176 Q CB -0.256 28.442 28.738 -0.067 0.000 0.915 176 Q HN 0.566 nan 8.270 nan 0.000 0.440 177 L N -1.063 120.083 121.223 -0.128 0.000 2.492 177 L HA 0.073 4.414 4.340 0.000 0.000 0.223 177 L C 1.206 178.001 176.870 -0.126 0.000 1.132 177 L CA 0.642 55.416 54.840 -0.111 0.000 0.850 177 L CB -0.013 41.974 42.059 -0.120 0.000 0.966 177 L HN 0.368 nan 8.230 nan 0.000 0.454 178 G N -0.438 108.269 108.800 -0.155 0.000 2.163 178 G HA2 -0.218 3.742 3.960 0.000 0.000 0.213 178 G HA3 -0.218 3.742 3.960 0.000 0.000 0.213 178 G C 0.184 174.966 174.900 -0.197 0.000 0.991 178 G CA -0.190 44.828 45.100 -0.136 0.000 0.653 178 G HN 0.029 nan 8.290 nan 0.000 0.518 179 V N 2.000 121.713 119.914 -0.334 0.000 2.529 179 V HA 0.425 4.545 4.120 0.000 0.000 0.292 179 V C 1.502 177.366 176.094 -0.383 0.000 1.028 179 V CA 1.342 63.336 62.300 -0.509 0.000 1.074 179 V CB 1.319 32.505 31.823 -1.061 0.000 0.958 179 V HN 0.857 nan 8.190 nan 0.000 0.481 180 S N 2.383 117.924 115.700 -0.266 0.000 2.619 180 S HA 0.428 4.898 4.470 0.000 0.000 0.238 180 S C 0.625 175.210 174.600 -0.025 0.000 1.068 180 S CA 0.256 58.409 58.200 -0.079 0.000 0.926 180 S CB 0.878 64.052 63.200 -0.042 0.000 0.864 180 S HN 0.981 nan 8.310 nan 0.000 0.493 181 G N 1.043 109.771 108.800 -0.121 0.000 2.766 181 G HA2 0.619 4.580 3.960 0.000 0.000 0.288 181 G HA3 0.619 4.580 3.960 0.000 0.000 0.288 181 G C -1.222 173.632 174.900 -0.077 0.000 1.408 181 G CA -0.236 44.847 45.100 -0.028 0.000 0.852 181 G HN 0.481 nan 8.290 nan 0.000 0.487 182 T N -0.867 113.707 114.554 0.034 0.000 2.906 182 T HA 0.804 5.154 4.350 0.000 0.000 0.295 182 T C -2.941 171.818 174.700 0.098 0.000 1.061 182 T CA -1.622 60.519 62.100 0.068 0.000 1.000 182 T CB 2.610 71.571 68.868 0.155 0.000 1.103 182 T HN 0.483 nan 8.240 nan 0.000 0.486 183 P HA 0.561 nan 4.420 nan 0.000 0.277 183 P C -1.277 176.058 177.300 0.057 0.000 1.240 183 P CA -0.571 62.605 63.100 0.127 0.000 0.798 183 P CB 0.983 32.793 31.700 0.183 0.000 0.979 184 A N 2.108 124.973 122.820 0.075 0.000 2.343 184 A HA 0.542 4.862 4.320 0.000 0.000 0.308 184 A C -0.665 176.978 177.584 0.098 0.000 1.092 184 A CA -0.676 51.379 52.037 0.030 0.000 0.751 184 A CB 1.131 20.097 19.000 -0.056 0.000 1.203 184 A HN 0.294 nan 8.150 nan 0.000 0.452 185 V N 2.784 122.712 119.914 0.024 0.000 2.439 185 V HA 0.443 4.563 4.120 0.000 0.000 0.282 185 V C -0.159 175.956 176.094 0.036 0.000 1.039 185 V CA -0.450 61.858 62.300 0.013 0.000 0.913 185 V CB 1.394 33.184 31.823 -0.056 0.000 0.983 185 V HN 0.614 nan 8.190 nan 0.000 0.460 186 V N 6.457 126.403 119.914 0.053 0.000 2.409 186 V HA 0.452 4.573 4.120 0.000 0.000 0.291 186 V C 0.046 176.150 176.094 0.016 0.000 1.020 186 V CA -0.471 61.867 62.300 0.062 0.000 0.848 186 V CB 1.558 33.463 31.823 0.137 0.000 0.990 186 V HN 0.643 nan 8.190 nan 0.000 0.430 187 L N 2.879 124.102 121.223 0.000 0.000 2.439 187 L HA 0.353 4.693 4.340 0.000 0.000 0.259 187 L C 1.797 178.679 176.870 0.020 0.000 1.129 187 L CA -0.238 54.591 54.840 -0.019 0.000 0.803 187 L CB 0.880 42.874 42.059 -0.107 0.000 1.161 187 L HN 0.657 nan 8.230 nan 0.000 0.462 188 S N 1.059 116.780 115.700 0.035 0.000 2.389 188 S HA -0.218 4.252 4.470 0.000 0.000 0.231 188 S C 1.330 175.961 174.600 0.051 0.000 1.052 188 S CA 2.156 60.383 58.200 0.045 0.000 1.053 188 S CB -0.527 62.708 63.200 0.058 0.000 0.886 188 S HN 0.878 nan 8.310 nan 0.000 0.456 189 N N 0.709 119.451 118.700 0.070 0.000 2.449 189 N HA 0.202 4.942 4.740 0.000 0.000 0.191 189 N C 0.962 176.508 175.510 0.060 0.000 1.161 189 N CA 0.901 53.993 53.050 0.069 0.000 0.863 189 N CB -0.366 38.176 38.487 0.092 0.000 0.980 189 N HN 0.444 nan 8.380 nan 0.000 0.458 190 G N -1.358 107.474 108.800 0.053 0.000 2.195 190 G HA2 -0.276 3.684 3.960 0.000 0.000 0.246 190 G HA3 -0.276 3.684 3.960 0.000 0.000 0.246 190 G C 0.079 175.007 174.900 0.047 0.000 0.984 190 G CA 0.264 45.394 45.100 0.049 0.000 0.633 190 G HN 0.451 nan 8.290 nan 0.000 0.525 191 T N 1.570 116.153 114.554 0.049 0.000 2.871 191 T HA 0.373 4.723 4.350 0.000 0.000 0.296 191 T C 0.200 174.914 174.700 0.024 0.000 0.998 191 T CA 0.458 62.584 62.100 0.043 0.000 1.162 191 T CB 1.558 70.459 68.868 0.055 0.000 0.947 191 T HN 0.673 nan 8.240 nan 0.000 0.536 192 L N 5.800 127.034 121.223 0.018 0.000 2.275 192 L HA 0.529 4.869 4.340 0.000 0.000 0.288 192 L C -0.692 176.169 176.870 -0.015 0.000 1.046 192 L CA -0.242 54.599 54.840 0.001 0.000 0.805 192 L CB 1.135 43.179 42.059 -0.024 0.000 1.193 192 L HN 0.430 nan 8.230 nan 0.000 0.426 193 V N 7.352 127.245 119.914 -0.034 0.000 2.289 193 V HA 0.380 4.500 4.120 0.000 0.000 0.272 193 V C -2.153 173.871 176.094 -0.116 0.000 1.026 193 V CA -1.391 60.856 62.300 -0.087 0.000 0.807 193 V CB 0.893 32.633 31.823 -0.139 0.000 1.044 193 V HN 0.724 nan 8.190 nan 0.000 0.443 194 P HA 0.455 nan 4.420 nan 0.000 0.268 194 P C 0.451 177.674 177.300 -0.128 0.000 1.205 194 P CA 0.976 64.013 63.100 -0.106 0.000 0.771 194 P CB 0.776 32.417 31.700 -0.098 0.000 0.858 195 G N 1.315 110.051 108.800 -0.106 0.000 2.570 195 G HA2 -0.056 3.904 3.960 0.000 0.000 0.686 195 G HA3 -0.056 3.904 3.960 0.000 0.000 0.686 195 G C -1.800 173.040 174.900 -0.099 0.000 1.257 195 G CA -0.977 44.050 45.100 -0.123 0.000 0.846 195 G HN 0.492 nan 8.290 nan 0.000 0.627 196 Y N 1.152 121.310 120.300 -0.237 0.000 2.310 196 Y HA 0.714 5.264 4.550 0.000 0.000 0.326 196 Y C 0.353 176.177 175.900 -0.126 0.000 1.151 196 Y CA -0.222 57.788 58.100 -0.152 0.000 1.195 196 Y CB 1.194 39.550 38.460 -0.172 0.000 1.210 196 Y HN 0.695 nan 8.280 nan 0.000 0.483 197 Q N 7.274 126.481 119.800 -0.988 0.000 2.305 197 Q HA 0.382 4.722 4.340 0.000 0.000 0.271 197 Q C -2.707 172.764 176.000 -0.881 0.000 1.046 197 Q CA -2.313 53.017 55.803 -0.790 0.000 0.798 197 Q CB 2.483 30.987 28.738 -0.390 0.000 1.286 197 Q HN 0.517 nan 8.270 nan 0.000 0.435 198 P HA 0.040 nan 4.420 nan 0.000 0.273 198 P C -2.067 175.162 177.300 -0.118 0.000 1.250 198 P CA -0.988 61.984 63.100 -0.212 0.000 0.793 198 P CB 0.233 31.916 31.700 -0.028 0.000 1.011 199 P HA -0.229 nan 4.420 nan 0.000 0.214 199 P C 1.204 178.461 177.300 -0.072 0.000 1.169 199 P CA 2.228 65.102 63.100 -0.376 0.000 0.908 199 P CB -0.155 31.202 31.700 -0.571 0.000 0.791 200 K N -0.598 119.762 120.400 -0.068 0.000 2.057 200 K HA -0.178 4.142 4.320 0.000 0.000 0.207 200 K C 2.094 178.702 176.600 0.013 0.000 1.049 200 K CA 1.590 57.869 56.287 -0.014 0.000 0.931 200 K CB -0.418 32.073 32.500 -0.014 0.000 0.714 200 K HN 0.140 nan 8.250 nan 0.000 0.440 201 E N 0.617 120.816 120.200 -0.003 0.000 2.072 201 E HA -0.179 4.171 4.350 0.000 0.000 0.191 201 E C 1.839 178.469 176.600 0.050 0.000 0.985 201 E CA 1.116 57.521 56.400 0.009 0.000 0.801 201 E CB -0.096 29.580 29.700 -0.039 0.000 0.750 201 E HN 0.138 nan 8.360 nan 0.000 0.452 202 M N 0.782 120.408 119.600 0.043 0.000 2.117 202 M HA -0.163 4.317 4.480 0.000 0.000 0.262 202 M C 1.870 178.245 176.300 0.124 0.000 1.065 202 M CA 1.611 56.968 55.300 0.095 0.000 1.114 202 M CB -0.048 32.649 32.600 0.162 0.000 1.361 202 M HN -0.135 nan 8.290 nan 0.000 0.408 203 K N 0.344 120.806 120.400 0.102 0.000 2.026 203 K HA -0.160 4.160 4.320 0.000 0.000 0.208 203 K C 1.993 178.631 176.600 0.064 0.000 1.048 203 K CA 2.070 58.409 56.287 0.088 0.000 0.929 203 K CB -0.603 31.956 32.500 0.098 0.000 0.713 203 K HN 0.608 nan 8.250 nan 0.000 0.439 204 E N -0.930 119.315 120.200 0.074 0.000 2.051 204 E HA -0.206 4.145 4.350 0.000 0.000 0.192 204 E C 1.939 178.575 176.600 0.060 0.000 0.991 204 E CA 1.236 57.675 56.400 0.064 0.000 0.799 204 E CB -0.313 29.426 29.700 0.064 0.000 0.748 204 E HN 0.352 nan 8.360 nan 0.000 0.449 205 F N 1.460 121.386 119.950 -0.040 0.000 2.095 205 F HA -0.194 4.333 4.527 0.000 0.000 0.298 205 F C 1.962 177.724 175.800 -0.063 0.000 1.104 205 F CA 1.494 59.467 58.000 -0.046 0.000 1.232 205 F CB -0.255 38.703 39.000 -0.070 0.000 0.987 205 F HN 0.001 nan 8.300 nan 0.000 0.475 206 L N -0.185 120.896 121.223 -0.238 0.000 2.093 206 L HA -0.191 4.149 4.340 0.000 0.000 0.208 206 L C 2.187 178.839 176.870 -0.362 0.000 1.085 206 L CA 1.280 55.811 54.840 -0.514 0.000 0.755 206 L CB -0.852 40.672 42.059 -0.892 0.000 0.904 206 L HN 0.090 nan 8.230 nan 0.000 0.435 207 D N -0.158 120.160 120.400 -0.137 0.000 2.097 207 D HA -0.162 4.478 4.640 0.000 0.000 0.195 207 D C 2.209 178.493 176.300 -0.026 0.000 0.989 207 D CA 0.996 55.034 54.000 0.063 0.000 0.827 207 D CB -0.051 40.806 40.800 0.096 0.000 0.966 207 D HN 0.213 nan 8.370 nan 0.000 0.456 208 E N 0.046 120.193 120.200 -0.089 0.000 2.077 208 E HA -0.187 4.163 4.350 0.000 0.000 0.193 208 E C 2.040 178.542 176.600 -0.164 0.000 0.989 208 E CA 0.839 57.176 56.400 -0.106 0.000 0.800 208 E CB -0.497 29.148 29.700 -0.091 0.000 0.746 208 E HN 0.520 nan 8.360 nan 0.000 0.452 209 H N 0.825 119.663 119.070 -0.386 0.000 2.353 209 H HA -0.070 4.486 4.556 0.000 0.000 0.300 209 H C 2.218 177.431 175.328 -0.190 0.000 1.090 209 H CA 2.227 58.046 56.048 -0.381 0.000 1.327 209 H CB 0.064 29.443 29.762 -0.638 0.000 1.383 209 H HN 0.107 nan 8.280 nan 0.000 0.508 210 Q N 0.334 120.079 119.800 -0.092 0.000 2.119 210 Q HA -0.148 4.192 4.340 0.000 0.000 0.201 210 Q C 1.958 177.904 176.000 -0.089 0.000 0.972 210 Q CA 1.536 57.316 55.803 -0.038 0.000 0.847 210 Q CB 0.099 28.918 28.738 0.134 0.000 0.903 210 Q HN 0.469 nan 8.270 nan 0.000 0.433 211 K N -0.152 120.199 120.400 -0.081 0.000 2.025 211 K HA -0.108 4.212 4.320 0.000 0.000 0.207 211 K C 2.154 178.691 176.600 -0.106 0.000 1.049 211 K CA 1.754 57.999 56.287 -0.071 0.000 0.933 211 K CB -0.102 32.367 32.500 -0.053 0.000 0.714 211 K HN 0.290 nan 8.250 nan 0.000 0.438 212 M N 0.625 120.133 119.600 -0.155 0.000 2.117 212 M HA -0.148 4.332 4.480 0.000 0.000 0.262 212 M C 2.401 178.590 176.300 -0.185 0.000 1.065 212 M CA 2.017 57.219 55.300 -0.163 0.000 1.114 212 M CB -0.735 31.753 32.600 -0.186 0.000 1.361 212 M HN 0.298 nan 8.290 nan 0.000 0.408 213 T N -2.467 111.921 114.554 -0.278 0.000 2.995 213 T HA -0.020 4.330 4.350 0.000 0.000 0.269 213 T C 1.628 176.257 174.700 -0.118 0.000 1.091 213 T CA 1.257 63.221 62.100 -0.226 0.000 1.128 213 T CB -0.417 68.269 68.868 -0.303 0.000 0.891 213 T HN 0.460 nan 8.240 nan 0.000 0.492 214 S N 0.026 115.666 115.700 -0.100 0.000 2.540 214 S HA 0.478 4.949 4.470 0.000 0.000 0.218 214 S C 1.630 176.200 174.600 -0.050 0.000 0.977 214 S CA 0.194 58.359 58.200 -0.059 0.000 0.918 214 S CB -0.343 62.830 63.200 -0.045 0.000 0.806 214 S HN 1.238 nan 8.310 nan 0.000 0.496 215 G N 1.654 110.418 108.800 -0.059 0.000 2.256 215 G HA2 -0.181 3.779 3.960 0.000 0.000 0.272 215 G HA3 -0.181 3.779 3.960 0.000 0.000 0.272 215 G C -0.171 174.707 174.900 -0.037 0.000 1.076 215 G CA 0.261 45.334 45.100 -0.046 0.000 0.882 215 G HN 0.486 nan 8.290 nan 0.000 0.497 216 K N 0.000 120.376 120.400 -0.041 0.000 2.780 216 K HA 0.000 4.320 4.320 0.000 0.000 0.191 216 K CA 0.000 56.269 56.287 -0.031 0.000 0.838 216 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 216 K HN 0.000 nan 8.250 nan 0.000 0.543