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 2qt5_1_A DATA FIRST_RESID 47 DATA SEQUENCE SFKGSTVVEL MKKEGTTLGL TVSGGIDKDG KPRVSNLRQG GIAARSDQLD DATA SEQUENCE VGDYIKAVNG INLAKFRHDE IISLLKNVGE RVVLEVEYEL PPVSIQGSSV DATA SEQUENCE MFRTVEVTLH KEGNTFGFVI RGGAHDDRNK SRPVVITCVR PGGPADREGT DATA SEQUENCE IKPGDRLLSV DGIRLLGTTH AEAMSILKQC GQEATLLIEY DVSV 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 47 S HA 0.000 nan 4.470 nan 0.000 0.327 47 S C 0.000 174.430 174.600 -0.284 0.000 1.055 47 S CA 0.000 58.089 58.200 -0.185 0.000 1.107 47 S CB 0.000 63.165 63.200 -0.058 0.000 0.593 48 F N 2.165 122.071 119.950 -0.073 0.000 2.443 48 F HA 0.549 5.264 4.527 0.313 0.000 0.353 48 F C 1.132 176.849 175.800 -0.138 0.000 1.101 48 F CA 0.018 57.954 58.000 -0.107 0.000 1.226 48 F CB 0.889 39.825 39.000 -0.107 0.000 1.140 48 F HN 0.355 nan 8.300 nan 0.000 0.557 49 K N 1.992 122.380 120.400 -0.020 0.000 2.203 49 K HA 0.511 5.024 4.320 0.321 0.000 0.251 49 K C 0.100 176.517 176.600 -0.306 0.000 0.944 49 K CA -0.677 55.509 56.287 -0.168 0.000 0.829 49 K CB 1.927 34.328 32.500 -0.165 0.000 1.125 49 K HN 0.769 nan 8.250 nan 0.000 0.430 50 G N 0.627 109.023 108.800 -0.675 0.000 2.448 50 G HA2 0.382 4.535 3.960 0.321 0.000 0.285 50 G HA3 0.382 4.535 3.960 0.321 0.000 0.285 50 G C -0.548 173.889 174.900 -0.770 0.000 1.176 50 G CA -0.322 44.231 45.100 -0.912 0.000 0.852 50 G HN 0.492 nan 8.290 nan 0.000 0.530 51 S N -0.599 114.932 115.700 -0.281 0.000 2.566 51 S HA 0.827 5.490 4.470 0.321 0.000 0.298 51 S C -0.465 174.205 174.600 0.116 0.000 1.083 51 S CA -0.819 57.359 58.200 -0.036 0.000 0.978 51 S CB 2.281 65.487 63.200 0.010 0.000 1.073 51 S HN 0.803 nan 8.310 nan 0.000 0.491 52 T N 0.472 115.125 114.554 0.166 0.000 2.889 52 T HA 0.547 5.090 4.350 0.321 0.000 0.315 52 T C -1.759 173.029 174.700 0.147 0.000 1.291 52 T CA -0.465 61.743 62.100 0.179 0.000 1.028 52 T CB 1.384 70.352 68.868 0.166 0.000 1.235 52 T HN 0.569 nan 8.240 nan 0.000 0.491 53 V N 3.955 123.953 119.914 0.140 0.000 2.398 53 V HA 0.616 4.929 4.120 0.321 0.000 0.286 53 V C -0.315 175.833 176.094 0.090 0.000 1.026 53 V CA -0.556 61.803 62.300 0.100 0.000 0.868 53 V CB 1.536 33.408 31.823 0.081 0.000 0.982 53 V HN 0.740 nan 8.190 nan 0.000 0.443 54 V N 4.534 124.490 119.914 0.070 0.000 2.448 54 V HA 0.439 4.751 4.120 0.321 0.000 0.295 54 V C -0.078 176.035 176.094 0.032 0.000 1.025 54 V CA -0.640 61.690 62.300 0.050 0.000 0.859 54 V CB 1.754 33.605 31.823 0.046 0.000 0.988 54 V HN 0.954 nan 8.190 nan 0.000 0.431 55 E N 5.218 125.430 120.200 0.021 0.000 2.113 55 E HA 0.596 5.139 4.350 0.321 0.000 0.273 55 E C -1.513 175.087 176.600 0.000 0.000 0.924 55 E CA -0.553 55.853 56.400 0.010 0.000 0.764 55 E CB 1.154 30.858 29.700 0.008 0.000 1.104 55 E HN 0.641 nan 8.360 nan 0.000 0.406 56 L N 4.634 125.856 121.223 -0.001 0.000 2.333 56 L HA 0.425 4.958 4.340 0.321 0.000 0.280 56 L C -0.294 176.570 176.870 -0.010 0.000 1.004 56 L CA -1.028 53.807 54.840 -0.008 0.000 0.820 56 L CB 1.600 43.655 42.059 -0.007 0.000 1.247 56 L HN 0.519 nan 8.230 nan 0.000 0.416 57 M N 3.600 123.191 119.600 -0.014 0.000 2.105 57 M HA 0.267 4.940 4.480 0.321 0.000 0.350 57 M C -0.129 176.163 176.300 -0.014 0.000 1.308 57 M CA -0.091 55.201 55.300 -0.014 0.000 1.108 57 M CB 0.819 33.410 32.600 -0.016 0.000 1.622 57 M HN 0.434 nan 8.290 nan 0.000 0.468 58 K N 2.963 123.355 120.400 -0.013 0.000 2.249 58 K HA 0.237 4.749 4.320 0.321 0.000 0.280 58 K C -0.416 176.176 176.600 -0.014 0.000 1.033 58 K CA -0.174 56.105 56.287 -0.014 0.000 0.946 58 K CB 0.996 33.487 32.500 -0.014 0.000 1.005 58 K HN 0.507 nan 8.250 nan 0.000 0.469 59 K N 2.861 123.253 120.400 -0.014 0.000 2.185 59 K HA 0.071 4.584 4.320 0.321 0.000 0.269 59 K C 0.579 177.172 176.600 -0.012 0.000 0.987 59 K CA -0.386 55.893 56.287 -0.013 0.000 0.865 59 K CB 1.451 33.943 32.500 -0.013 0.000 1.090 59 K HN 0.585 nan 8.250 nan 0.000 0.450 60 E N 1.392 121.586 120.200 -0.011 0.000 2.181 60 E HA -0.265 4.278 4.350 0.321 0.000 0.225 60 E C 1.039 177.633 176.600 -0.011 0.000 1.073 60 E CA 1.899 58.292 56.400 -0.011 0.000 0.916 60 E CB -0.074 29.620 29.700 -0.010 0.000 0.793 60 E HN 0.798 nan 8.360 nan 0.000 0.472 61 G N -0.177 108.617 108.800 -0.010 0.000 3.959 61 G HA2 0.210 4.363 3.960 0.321 0.000 0.298 61 G HA3 0.210 4.363 3.960 0.321 0.000 0.298 61 G C -0.518 174.376 174.900 -0.010 0.000 1.211 61 G CA 0.005 45.099 45.100 -0.010 0.000 1.001 61 G HN 0.074 nan 8.290 nan 0.000 0.561 62 T N -0.420 114.127 114.554 -0.011 0.000 2.821 62 T HA 0.582 5.125 4.350 0.321 0.000 0.306 62 T C 0.206 174.899 174.700 -0.012 0.000 1.313 62 T CA 0.026 62.119 62.100 -0.011 0.000 1.012 62 T CB 1.523 70.385 68.868 -0.011 0.000 1.298 62 T HN 0.260 nan 8.240 nan 0.000 0.502 63 T N 1.040 115.587 114.554 -0.012 0.000 2.847 63 T HA 0.497 5.039 4.350 0.321 0.000 0.279 63 T C 1.500 176.192 174.700 -0.013 0.000 0.984 63 T CA -0.693 61.399 62.100 -0.013 0.000 0.988 63 T CB 0.466 69.327 68.868 -0.012 0.000 1.040 63 T HN 0.469 nan 8.240 nan 0.000 0.528 64 L N 0.571 121.786 121.223 -0.014 0.000 2.418 64 L HA 0.279 4.811 4.340 0.321 0.000 0.218 64 L C 2.021 178.884 176.870 -0.011 0.000 1.125 64 L CA 0.537 55.369 54.840 -0.013 0.000 0.835 64 L CB -0.753 41.298 42.059 -0.014 0.000 0.953 64 L HN 1.195 nan 8.230 nan 0.000 0.454 65 G N 1.453 110.247 108.800 -0.010 0.000 2.225 65 G HA2 -0.277 3.876 3.960 0.321 0.000 0.264 65 G HA3 -0.277 3.876 3.960 0.321 0.000 0.264 65 G C -0.443 174.453 174.900 -0.007 0.000 1.060 65 G CA 0.258 45.354 45.100 -0.008 0.000 0.833 65 G HN 0.180 nan 8.290 nan 0.000 0.498 66 L N 1.031 122.250 121.223 -0.007 0.000 2.372 66 L HA 0.774 5.306 4.340 0.321 0.000 0.274 66 L C 0.081 176.950 176.870 -0.001 0.000 0.988 66 L CA -0.421 54.416 54.840 -0.005 0.000 0.833 66 L CB 1.861 43.916 42.059 -0.007 0.000 1.236 66 L HN 0.077 nan 8.230 nan 0.000 0.410 67 T N 4.493 119.049 114.554 0.004 0.000 2.767 67 T HA 0.628 5.170 4.350 0.321 0.000 0.284 67 T C -0.462 174.253 174.700 0.024 0.000 0.973 67 T CA -0.370 61.739 62.100 0.016 0.000 0.996 67 T CB 1.356 70.234 68.868 0.017 0.000 0.927 67 T HN 0.349 nan 8.240 nan 0.000 0.456 68 V N 3.711 123.654 119.914 0.048 0.000 2.448 68 V HA 0.628 4.940 4.120 0.321 0.000 0.295 68 V C 0.276 176.473 176.094 0.173 0.000 1.025 68 V CA -0.834 61.507 62.300 0.068 0.000 0.859 68 V CB 1.737 33.576 31.823 0.027 0.000 0.988 68 V HN 1.068 nan 8.190 nan 0.000 0.431 69 S N 3.118 118.901 115.700 0.137 0.000 2.704 69 S HA 0.999 5.661 4.470 0.321 0.000 0.305 69 S C 0.155 174.865 174.600 0.184 0.000 1.107 69 S CA 0.003 58.290 58.200 0.146 0.000 0.993 69 S CB 1.822 65.045 63.200 0.038 0.000 1.110 69 S HN 2.257 nan 8.310 nan 0.000 0.534 70 G N -0.838 108.051 108.800 0.149 0.000 2.710 70 G HA2 0.455 4.607 3.960 0.321 0.000 0.668 70 G HA3 0.455 4.607 3.960 0.321 0.000 0.668 70 G C 0.055 175.095 174.900 0.234 0.000 1.320 70 G CA -0.353 44.838 45.100 0.153 0.000 0.860 70 G HN 2.637 nan 8.290 nan 0.000 0.538 71 G N -2.041 106.859 108.800 0.166 0.000 2.326 71 G HA2 0.443 4.595 3.960 0.321 0.000 0.413 71 G HA3 0.443 4.595 3.960 0.321 0.000 0.413 71 G C 0.745 175.713 174.900 0.113 0.000 1.444 71 G CA 0.034 45.233 45.100 0.165 0.000 1.002 71 G HN 1.839 nan 8.290 nan 0.000 0.649 72 I N -0.007 120.623 120.570 0.101 0.000 2.423 72 I HA -0.105 4.257 4.170 0.321 0.000 0.254 72 I C 2.131 178.280 176.117 0.054 0.000 1.151 72 I CA 2.236 63.573 61.300 0.063 0.000 1.421 72 I CB 0.079 38.106 38.000 0.046 0.000 1.079 72 I HN 0.604 nan 8.210 nan 0.000 0.431 73 D N -0.147 120.294 120.400 0.068 0.000 2.328 73 D HA 0.014 4.846 4.640 0.321 0.000 0.221 73 D C 0.363 176.685 176.300 0.037 0.000 1.072 73 D CA 0.184 54.214 54.000 0.051 0.000 0.850 73 D CB 0.071 40.907 40.800 0.061 0.000 0.922 73 D HN 0.164 nan 8.370 nan 0.000 0.516 74 K N 0.227 120.652 120.400 0.041 0.000 2.346 74 K HA 0.215 4.727 4.320 0.321 0.000 0.238 74 K C 0.526 177.139 176.600 0.022 0.000 1.039 74 K CA -0.712 55.586 56.287 0.018 0.000 0.861 74 K CB 1.267 33.774 32.500 0.011 0.000 1.278 74 K HN -0.294 nan 8.250 nan 0.000 0.460 75 D N 0.306 120.714 120.400 0.013 0.000 2.144 75 D HA -0.035 4.798 4.640 0.321 0.000 0.200 75 D C 0.870 177.191 176.300 0.036 0.000 0.978 75 D CA 1.186 55.197 54.000 0.019 0.000 0.833 75 D CB 0.136 40.943 40.800 0.012 0.000 0.961 75 D HN 0.616 nan 8.370 nan 0.000 0.470 76 G N -0.316 108.515 108.800 0.053 0.000 2.644 76 G HA2 0.439 4.592 3.960 0.321 0.000 0.307 76 G HA3 0.439 4.592 3.960 0.321 0.000 0.307 76 G C -0.256 174.711 174.900 0.112 0.000 1.250 76 G CA -0.609 44.544 45.100 0.090 0.000 0.996 76 G HN -0.157 nan 8.290 nan 0.000 0.489 77 K N 0.236 120.729 120.400 0.155 0.000 2.138 77 K HA 0.237 4.750 4.320 0.321 0.000 0.251 77 K C -2.376 174.354 176.600 0.217 0.000 1.015 77 K CA -1.212 55.175 56.287 0.167 0.000 0.917 77 K CB 0.660 33.238 32.500 0.129 0.000 1.021 77 K HN 0.151 nan 8.250 nan 0.000 0.485 78 P HA 0.030 nan 4.420 nan 0.000 0.261 78 P C -0.812 176.590 177.300 0.170 0.000 1.183 78 P CA 0.593 63.795 63.100 0.170 0.000 0.761 78 P CB 0.461 32.250 31.700 0.149 0.000 0.785 79 R N 2.247 122.796 120.500 0.081 0.000 2.604 79 R HA 0.367 4.900 4.340 0.321 0.000 0.270 79 R C -1.309 174.968 176.300 -0.039 0.000 1.052 79 R CA -0.963 55.111 56.100 -0.043 0.000 0.902 79 R CB 1.811 32.022 30.300 -0.148 0.000 1.233 79 R HN 0.117 nan 8.270 nan 0.000 0.455 80 V N 3.534 123.407 119.914 -0.069 0.000 2.450 80 V HA -0.006 4.307 4.120 0.321 0.000 0.281 80 V C 1.252 177.313 176.094 -0.055 0.000 1.019 80 V CA 0.740 63.014 62.300 -0.044 0.000 1.062 80 V CB 0.972 32.771 31.823 -0.039 0.000 0.979 80 V HN 0.957 nan 8.190 nan 0.000 0.477 81 S N 2.957 118.641 115.700 -0.026 0.000 2.512 81 S HA 0.232 4.895 4.470 0.321 0.000 0.216 81 S C 0.408 174.998 174.600 -0.016 0.000 1.006 81 S CA -0.053 58.132 58.200 -0.024 0.000 0.915 81 S CB 0.028 63.224 63.200 -0.008 0.000 0.824 81 S HN 0.742 nan 8.310 nan 0.000 0.497 82 N N -0.600 118.094 118.700 -0.011 0.000 2.815 82 N HA 0.471 5.404 4.740 0.321 0.000 0.253 82 N C -2.358 173.148 175.510 -0.007 0.000 1.202 82 N CA -0.519 52.526 53.050 -0.008 0.000 0.925 82 N CB 1.256 39.741 38.487 -0.003 0.000 1.622 82 N HN 0.172 nan 8.380 nan 0.000 0.497 83 L N 2.067 123.286 121.223 -0.007 0.000 2.372 83 L HA 0.524 5.056 4.340 0.321 0.000 0.273 83 L C 0.158 177.026 176.870 -0.005 0.000 0.989 83 L CA -0.768 54.068 54.840 -0.006 0.000 0.841 83 L CB 1.678 43.733 42.059 -0.007 0.000 1.225 83 L HN 0.491 nan 8.230 nan 0.000 0.414 84 R N 3.115 123.613 120.500 -0.004 0.000 2.522 84 R HA 0.038 4.571 4.340 0.321 0.000 0.284 84 R C 0.220 176.517 176.300 -0.004 0.000 1.032 84 R CA -0.166 55.932 56.100 -0.004 0.000 1.049 84 R CB 0.625 30.923 30.300 -0.004 0.000 0.956 84 R HN 0.631 nan 8.270 nan 0.000 0.422 85 Q N 3.250 123.049 119.800 -0.003 0.000 2.269 85 Q HA -0.059 4.473 4.340 0.321 0.000 0.300 85 Q C 0.617 176.614 176.000 -0.004 0.000 1.070 85 Q CA 1.392 57.193 55.803 -0.003 0.000 0.957 85 Q CB 0.270 29.007 28.738 -0.001 0.000 1.131 85 Q HN 0.988 nan 8.270 nan 0.000 0.377 86 G N 2.736 111.533 108.800 -0.005 0.000 2.189 86 G HA2 -0.286 3.866 3.960 0.321 0.000 0.267 86 G HA3 -0.286 3.866 3.960 0.321 0.000 0.267 86 G C 0.375 175.270 174.900 -0.010 0.000 0.975 86 G CA 0.083 45.179 45.100 -0.007 0.000 0.644 86 G HN 0.967 nan 8.290 nan 0.000 0.537 87 G N -0.794 108.001 108.800 -0.009 0.000 2.616 87 G HA2 0.543 4.696 3.960 0.321 0.000 0.268 87 G HA3 0.543 4.696 3.960 0.321 0.000 0.268 87 G C 1.284 176.176 174.900 -0.014 0.000 1.213 87 G CA -0.198 44.895 45.100 -0.011 0.000 0.926 87 G HN 0.359 nan 8.290 nan 0.000 0.523 88 I N 0.777 121.338 120.570 -0.015 0.000 2.163 88 I HA -0.269 4.094 4.170 0.321 0.000 0.243 88 I C 3.113 179.220 176.117 -0.017 0.000 1.085 88 I CA 1.767 63.057 61.300 -0.017 0.000 1.347 88 I CB -0.217 37.774 38.000 -0.016 0.000 1.044 88 I HN 0.521 nan 8.210 nan 0.000 0.408 89 A N 0.627 123.439 122.820 -0.014 0.000 1.877 89 A HA -0.148 4.365 4.320 0.321 0.000 0.216 89 A C 2.561 180.137 177.584 -0.013 0.000 1.186 89 A CA 1.855 53.885 52.037 -0.012 0.000 0.620 89 A CB -0.979 18.016 19.000 -0.009 0.000 0.822 89 A HN 0.424 nan 8.150 nan 0.000 0.443 90 A N -0.087 122.725 122.820 -0.012 0.000 1.883 90 A HA -0.194 4.319 4.320 0.321 0.000 0.217 90 A C 2.197 179.770 177.584 -0.017 0.000 1.186 90 A CA 1.657 53.687 52.037 -0.012 0.000 0.624 90 A CB -0.474 18.521 19.000 -0.008 0.000 0.822 90 A HN 0.545 nan 8.150 nan 0.000 0.444 91 R N 0.334 120.821 120.500 -0.022 0.000 2.307 91 R HA -0.035 4.497 4.340 0.321 0.000 0.199 91 R C 2.257 178.530 176.300 -0.045 0.000 1.000 91 R CA 0.961 57.042 56.100 -0.031 0.000 1.023 91 R CB -0.242 30.040 30.300 -0.031 0.000 0.908 91 R HN 0.741 nan 8.270 nan 0.000 0.473 92 S N 0.524 116.201 115.700 -0.039 0.000 2.423 92 S HA -0.135 4.528 4.470 0.321 0.000 0.231 92 S C 0.400 174.964 174.600 -0.060 0.000 1.014 92 S CA 0.657 58.829 58.200 -0.046 0.000 0.965 92 S CB 0.002 63.184 63.200 -0.029 0.000 0.785 92 S HN 0.257 nan 8.310 nan 0.000 0.495 93 D N 0.823 121.193 120.400 -0.050 0.000 2.723 93 D HA -0.163 4.670 4.640 0.321 0.000 0.236 93 D C 0.213 176.488 176.300 -0.040 0.000 1.138 93 D CA 0.998 54.965 54.000 -0.055 0.000 0.676 93 D CB -1.464 39.269 40.800 -0.113 0.000 1.069 93 D HN 0.699 nan 8.370 nan 0.000 0.430 94 Q N -1.087 118.703 119.800 -0.018 0.000 2.081 94 Q HA 0.316 4.848 4.340 0.321 0.000 0.220 94 Q C 0.253 176.257 176.000 0.005 0.000 0.775 94 Q CA 0.130 55.936 55.803 0.006 0.000 0.983 94 Q CB 1.403 30.149 28.738 0.013 0.000 1.188 94 Q HN 0.254 nan 8.270 nan 0.000 0.458 95 L N 0.262 121.481 121.223 -0.006 0.000 2.388 95 L HA 0.595 5.127 4.340 0.321 0.000 0.264 95 L C -1.190 175.669 176.870 -0.018 0.000 0.998 95 L CA -0.895 53.940 54.840 -0.009 0.000 0.817 95 L CB 2.149 44.207 42.059 -0.003 0.000 1.338 95 L HN -0.137 nan 8.230 nan 0.000 0.414 96 D N 0.340 120.726 120.400 -0.024 0.000 2.756 96 D HA 0.338 5.171 4.640 0.321 0.000 0.226 96 D C -0.964 175.317 176.300 -0.031 0.000 1.186 96 D CA -0.329 53.656 54.000 -0.025 0.000 0.845 96 D CB 2.826 43.606 40.800 -0.033 0.000 1.610 96 D HN 0.072 nan 8.370 nan 0.000 0.465 97 V N 2.804 122.701 119.914 -0.029 0.000 2.557 97 V HA 0.408 4.721 4.120 0.321 0.000 0.301 97 V C 1.704 177.760 176.094 -0.062 0.000 1.026 97 V CA 1.792 64.068 62.300 -0.041 0.000 1.137 97 V CB 0.477 32.283 31.823 -0.028 0.000 0.917 97 V HN 0.967 nan 8.190 nan 0.000 0.484 98 G N 3.890 112.623 108.800 -0.112 0.000 2.238 98 G HA2 -0.174 3.979 3.960 0.321 0.000 0.217 98 G HA3 -0.174 3.979 3.960 0.321 0.000 0.217 98 G C -0.055 174.660 174.900 -0.308 0.000 0.996 98 G CA -0.095 44.891 45.100 -0.190 0.000 0.632 98 G HN 0.661 nan 8.290 nan 0.000 0.503 99 D N 0.608 120.910 120.400 -0.162 0.000 2.488 99 D HA 0.366 5.199 4.640 0.321 0.000 0.238 99 D C 0.237 176.413 176.300 -0.206 0.000 1.138 99 D CA 0.508 54.455 54.000 -0.088 0.000 0.873 99 D CB 0.204 41.009 40.800 0.009 0.000 1.183 99 D HN 0.342 nan 8.370 nan 0.000 0.458 100 Y N 0.874 121.219 120.300 0.076 0.000 2.308 100 Y HA 0.333 5.070 4.550 0.311 0.000 0.329 100 Y C 0.685 176.620 175.900 0.059 0.000 1.111 100 Y CA -0.606 57.529 58.100 0.057 0.000 1.179 100 Y CB 0.796 39.282 38.460 0.042 0.000 1.201 100 Y HN 0.126 nan 8.280 nan 0.000 0.483 101 I N 4.424 125.111 120.570 0.195 0.000 2.307 101 I HA 0.181 4.544 4.170 0.321 0.000 0.289 101 I C 0.975 177.175 176.117 0.137 0.000 1.021 101 I CA -0.405 60.976 61.300 0.135 0.000 1.224 101 I CB 1.364 39.419 38.000 0.091 0.000 1.376 101 I HN 0.727 nan 8.210 nan 0.000 0.470 102 K N 6.080 126.550 120.400 0.116 0.000 2.137 102 K HA 0.300 4.813 4.320 0.321 0.000 0.202 102 K C 0.486 177.138 176.600 0.087 0.000 1.052 102 K CA 0.614 56.955 56.287 0.089 0.000 0.961 102 K CB 0.432 32.971 32.500 0.064 0.000 0.741 102 K HN 0.637 nan 8.250 nan 0.000 0.452 103 A N 0.497 123.368 122.820 0.085 0.000 2.589 103 A HA 0.544 5.057 4.320 0.321 0.000 0.296 103 A C -1.616 176.010 177.584 0.071 0.000 1.062 103 A CA -0.803 51.284 52.037 0.084 0.000 0.686 103 A CB 2.204 21.246 19.000 0.070 0.000 1.282 103 A HN -0.025 nan 8.150 nan 0.000 0.404 104 V N 2.250 122.205 119.914 0.068 0.000 2.487 104 V HA 0.393 4.706 4.120 0.321 0.000 0.298 104 V C -0.006 176.112 176.094 0.040 0.000 1.028 104 V CA -0.611 61.714 62.300 0.041 0.000 0.860 104 V CB 1.188 33.020 31.823 0.016 0.000 0.991 104 V HN 0.998 nan 8.190 nan 0.000 0.427 105 N N 3.582 122.301 118.700 0.032 0.000 2.708 105 N HA -0.211 4.722 4.740 0.321 0.000 0.249 105 N C 1.122 176.655 175.510 0.038 0.000 1.097 105 N CA 1.795 54.863 53.050 0.029 0.000 0.710 105 N CB -1.160 37.338 38.487 0.019 0.000 1.032 105 N HN 1.602 nan 8.380 nan 0.000 0.551 106 G N -1.706 107.121 108.800 0.045 0.000 2.143 106 G HA2 -0.309 3.844 3.960 0.321 0.000 0.249 106 G HA3 -0.309 3.844 3.960 0.321 0.000 0.249 106 G C 0.017 174.953 174.900 0.060 0.000 0.981 106 G CA 0.302 45.429 45.100 0.046 0.000 0.665 106 G HN 0.505 nan 8.290 nan 0.000 0.528 107 I N 1.510 122.130 120.570 0.083 0.000 2.330 107 I HA 0.252 4.615 4.170 0.321 0.000 0.289 107 I C -0.155 176.055 176.117 0.156 0.000 1.001 107 I CA -1.011 60.368 61.300 0.131 0.000 1.193 107 I CB 1.025 39.134 38.000 0.182 0.000 1.345 107 I HN -0.042 nan 8.210 nan 0.000 0.461 108 N N 5.857 124.622 118.700 0.110 0.000 2.468 108 N HA 0.057 4.989 4.740 0.321 0.000 0.265 108 N C 0.627 176.221 175.510 0.140 0.000 1.199 108 N CA -0.221 52.879 53.050 0.084 0.000 0.928 108 N CB 1.709 40.204 38.487 0.014 0.000 1.059 108 N HN 0.479 nan 8.380 nan 0.000 0.467 109 L N 2.484 123.815 121.223 0.181 0.000 2.375 109 L HA 0.096 4.629 4.340 0.321 0.000 0.215 109 L C 2.208 179.201 176.870 0.205 0.000 1.108 109 L CA 0.826 55.851 54.840 0.308 0.000 0.830 109 L CB -0.947 41.238 42.059 0.210 0.000 0.959 109 L HN 0.676 nan 8.230 nan 0.000 0.457 110 A N -0.643 122.222 122.820 0.074 0.000 1.978 110 A HA -0.216 4.297 4.320 0.321 0.000 0.220 110 A C 2.214 179.797 177.584 -0.001 0.000 1.170 110 A CA 1.579 53.639 52.037 0.037 0.000 0.636 110 A CB -0.339 18.662 19.000 0.001 0.000 0.810 110 A HN 0.377 nan 8.150 nan 0.000 0.448 111 K N -1.587 118.749 120.400 -0.107 0.000 2.404 111 K HA 0.195 4.707 4.320 0.321 0.000 0.194 111 K C -0.673 175.832 176.600 -0.158 0.000 1.023 111 K CA -0.265 55.926 56.287 -0.161 0.000 1.094 111 K CB 0.051 32.408 32.500 -0.238 0.000 0.841 111 K HN 0.494 nan 8.250 nan 0.000 0.523 112 F N 1.705 121.664 119.950 0.016 0.000 2.389 112 F HA 0.165 4.884 4.527 0.319 0.000 0.337 112 F C 1.073 176.890 175.800 0.028 0.000 1.112 112 F CA -0.808 57.202 58.000 0.015 0.000 1.192 112 F CB 0.681 39.685 39.000 0.007 0.000 1.185 112 F HN -0.235 nan 8.300 nan 0.000 0.552 113 R N 0.816 121.474 120.500 0.263 0.000 2.679 113 R HA 0.050 4.583 4.340 0.321 0.000 0.269 113 R C 1.018 177.416 176.300 0.165 0.000 1.076 113 R CA -0.373 55.833 56.100 0.177 0.000 1.160 113 R CB 0.323 30.704 30.300 0.134 0.000 1.054 113 R HN 0.710 nan 8.270 nan 0.000 0.507 114 H N 1.444 120.554 119.070 0.067 0.000 2.265 114 H HA -0.221 4.527 4.556 0.320 0.000 0.293 114 H C 0.939 176.274 175.328 0.011 0.000 1.089 114 H CA 2.539 58.611 56.048 0.040 0.000 1.244 114 H CB 0.125 29.905 29.762 0.030 0.000 1.355 114 H HN 0.616 nan 8.280 nan 0.000 0.485 115 D N -0.013 120.391 120.400 0.007 0.000 2.178 115 D HA -0.120 4.712 4.640 0.321 0.000 0.201 115 D C 2.085 178.311 176.300 -0.123 0.000 0.980 115 D CA 1.343 55.304 54.000 -0.066 0.000 0.842 115 D CB -0.245 40.572 40.800 0.028 0.000 0.948 115 D HN 0.650 nan 8.370 nan 0.000 0.472 116 E N -0.047 120.096 120.200 -0.095 0.000 2.106 116 E HA -0.080 4.463 4.350 0.321 0.000 0.192 116 E C 2.233 178.600 176.600 -0.387 0.000 0.984 116 E CA 0.378 56.666 56.400 -0.186 0.000 0.806 116 E CB 0.033 29.701 29.700 -0.053 0.000 0.750 116 E HN 0.301 nan 8.360 nan 0.000 0.458 117 I N 0.946 121.322 120.570 -0.323 0.000 2.252 117 I HA -0.252 4.110 4.170 0.321 0.000 0.245 117 I C 2.050 177.999 176.117 -0.280 0.000 1.102 117 I CA 0.638 61.744 61.300 -0.323 0.000 1.385 117 I CB -0.158 37.741 38.000 -0.169 0.000 1.064 117 I HN 0.137 nan 8.210 nan 0.000 0.414 118 I N 0.323 120.716 120.570 -0.295 0.000 2.226 118 I HA -0.243 4.119 4.170 0.321 0.000 0.245 118 I C 2.662 178.678 176.117 -0.169 0.000 1.100 118 I CA 1.483 62.645 61.300 -0.229 0.000 1.374 118 I CB -1.470 36.382 38.000 -0.248 0.000 1.057 118 I HN 0.163 nan 8.210 nan 0.000 0.413 119 S N 1.108 116.704 115.700 -0.174 0.000 2.370 119 S HA -0.169 4.493 4.470 0.321 0.000 0.226 119 S C 2.107 176.617 174.600 -0.150 0.000 1.033 119 S CA 1.133 59.250 58.200 -0.139 0.000 1.011 119 S CB -0.535 62.587 63.200 -0.129 0.000 0.852 119 S HN 0.417 nan 8.310 nan 0.000 0.457 120 L N 1.214 122.306 121.223 -0.219 0.000 1.989 120 L HA -0.140 4.393 4.340 0.321 0.000 0.211 120 L C 2.128 178.919 176.870 -0.132 0.000 1.071 120 L CA 1.509 56.225 54.840 -0.207 0.000 0.749 120 L CB -0.303 41.560 42.059 -0.326 0.000 0.890 120 L HN 0.301 nan 8.230 nan 0.000 0.431 121 L N -0.442 120.704 121.223 -0.128 0.000 2.083 121 L HA -0.244 4.289 4.340 0.321 0.000 0.209 121 L C 2.519 179.348 176.870 -0.067 0.000 1.083 121 L CA 1.366 56.155 54.840 -0.085 0.000 0.752 121 L CB -0.424 41.587 42.059 -0.080 0.000 0.899 121 L HN 0.223 nan 8.230 nan 0.000 0.433 122 K N -0.412 119.944 120.400 -0.074 0.000 2.365 122 K HA -0.023 4.489 4.320 0.321 0.000 0.199 122 K C 1.093 177.665 176.600 -0.047 0.000 1.045 122 K CA 0.539 56.793 56.287 -0.055 0.000 0.962 122 K CB 0.054 32.521 32.500 -0.054 0.000 0.759 122 K HN 0.313 nan 8.250 nan 0.000 0.469 123 N N 0.513 119.180 118.700 -0.055 0.000 2.203 123 N HA 0.039 4.971 4.740 0.321 0.000 0.207 123 N C -0.326 175.162 175.510 -0.037 0.000 1.130 123 N CA 0.066 53.090 53.050 -0.044 0.000 0.861 123 N CB 0.895 39.353 38.487 -0.047 0.000 1.005 123 N HN -0.133 nan 8.380 nan 0.000 0.507 124 V N 0.936 120.827 119.914 -0.038 0.000 2.843 124 V HA 0.160 4.473 4.120 0.321 0.000 0.305 124 V C 1.593 177.675 176.094 -0.020 0.000 1.065 124 V CA -0.183 62.101 62.300 -0.027 0.000 1.116 124 V CB 0.851 32.659 31.823 -0.026 0.000 0.968 124 V HN 0.169 nan 8.190 nan 0.000 0.487 125 G N 2.451 111.242 108.800 -0.015 0.000 2.486 125 G HA2 0.093 4.246 3.960 0.321 0.000 0.272 125 G HA3 0.093 4.246 3.960 0.321 0.000 0.272 125 G C 0.853 175.746 174.900 -0.012 0.000 1.426 125 G CA 0.363 45.456 45.100 -0.012 0.000 1.058 125 G HN 0.888 nan 8.290 nan 0.000 0.531 126 E N -0.995 119.199 120.200 -0.010 0.000 2.268 126 E HA -0.081 4.462 4.350 0.321 0.000 0.195 126 E C 1.288 177.883 176.600 -0.009 0.000 0.995 126 E CA 0.390 56.784 56.400 -0.010 0.000 0.836 126 E CB 0.173 29.867 29.700 -0.010 0.000 0.763 126 E HN 0.266 nan 8.360 nan 0.000 0.491 127 R N 1.615 122.111 120.500 -0.007 0.000 2.215 127 R HA 0.295 4.828 4.340 0.321 0.000 0.336 127 R C -1.401 174.897 176.300 -0.003 0.000 0.996 127 R CA -0.360 55.737 56.100 -0.005 0.000 0.847 127 R CB 1.245 31.543 30.300 -0.002 0.000 1.127 127 R HN -0.051 nan 8.270 nan 0.000 0.465 128 V N 5.279 125.191 119.914 -0.003 0.000 2.370 128 V HA 0.320 4.633 4.120 0.321 0.000 0.283 128 V C -0.181 175.918 176.094 0.007 0.000 1.023 128 V CA -0.792 61.507 62.300 -0.001 0.000 0.857 128 V CB 1.713 33.533 31.823 -0.005 0.000 0.985 128 V HN 0.415 nan 8.190 nan 0.000 0.443 129 V N 6.781 126.703 119.914 0.013 0.000 2.326 129 V HA 0.425 4.737 4.120 0.321 0.000 0.281 129 V C -0.202 175.911 176.094 0.031 0.000 1.015 129 V CA -0.353 61.960 62.300 0.022 0.000 0.823 129 V CB 1.285 33.122 31.823 0.024 0.000 1.009 129 V HN 0.666 nan 8.190 nan 0.000 0.436 130 L N 4.511 125.755 121.223 0.036 0.000 2.275 130 L HA 0.529 5.062 4.340 0.321 0.000 0.288 130 L C 0.341 177.247 176.870 0.061 0.000 1.046 130 L CA -0.341 54.526 54.840 0.046 0.000 0.805 130 L CB 1.300 43.384 42.059 0.042 0.000 1.193 130 L HN 0.570 nan 8.230 nan 0.000 0.426 131 E N 2.941 123.181 120.200 0.067 0.000 2.130 131 E HA 0.362 4.905 4.350 0.321 0.000 0.284 131 E C -0.967 175.689 176.600 0.093 0.000 1.018 131 E CA -0.389 56.058 56.400 0.077 0.000 0.817 131 E CB 1.938 31.679 29.700 0.068 0.000 1.078 131 E HN 0.256 nan 8.360 nan 0.000 0.396 132 V N 3.722 123.704 119.914 0.113 0.000 2.581 132 V HA 0.260 4.572 4.120 0.321 0.000 0.303 132 V C -0.114 176.083 176.094 0.170 0.000 1.041 132 V CA -0.643 61.745 62.300 0.146 0.000 0.907 132 V CB 1.872 33.782 31.823 0.145 0.000 0.994 132 V HN 0.653 nan 8.190 nan 0.000 0.442 133 E N 3.186 123.501 120.200 0.192 0.000 2.212 133 E HA 0.632 5.175 4.350 0.321 0.000 0.268 133 E C -1.826 174.935 176.600 0.269 0.000 0.902 133 E CA -0.586 55.894 56.400 0.135 0.000 0.779 133 E CB 2.605 32.339 29.700 0.056 0.000 1.172 133 E HN 0.708 nan 8.360 nan 0.000 0.409 134 Y N -1.036 119.333 120.300 0.115 0.000 2.562 134 Y HA 0.518 5.094 4.550 0.044 0.000 0.345 134 Y C -0.533 175.428 175.900 0.102 0.000 1.045 134 Y CA -1.550 56.621 58.100 0.119 0.000 1.028 134 Y CB 0.776 39.261 38.460 0.042 0.000 1.297 134 Y HN 0.232 nan 8.280 nan 0.000 0.463 135 E N 2.232 122.592 120.200 0.268 0.000 2.417 135 E HA 0.201 4.743 4.350 0.321 0.000 0.261 135 E C -0.799 175.945 176.600 0.240 0.000 1.000 135 E CA 0.250 56.758 56.400 0.180 0.000 0.919 135 E CB 0.335 30.140 29.700 0.175 0.000 0.955 135 E HN 0.696 nan 8.360 nan 0.000 0.455 136 L N 6.825 128.122 121.223 0.123 0.000 2.456 136 L HA 0.184 4.716 4.340 0.321 0.000 0.272 136 L C -1.670 175.300 176.870 0.167 0.000 1.189 136 L CA -1.652 53.282 54.840 0.157 0.000 0.846 136 L CB 0.121 42.218 42.059 0.064 0.000 1.111 136 L HN 0.490 nan 8.230 nan 0.000 0.475 137 P HA 0.166 nan 4.420 nan 0.000 0.271 137 P C -2.533 174.819 177.300 0.086 0.000 1.220 137 P CA -1.307 61.862 63.100 0.115 0.000 0.768 137 P CB 0.035 31.795 31.700 0.100 0.000 0.848 138 P HA -0.022 nan 4.420 nan 0.000 0.266 138 P C -0.308 177.026 177.300 0.057 0.000 1.195 138 P CA 0.191 63.328 63.100 0.061 0.000 0.768 138 P CB 0.221 31.955 31.700 0.057 0.000 0.838 139 V N 2.916 122.865 119.914 0.058 0.000 2.470 139 V HA 0.094 4.406 4.120 0.321 0.000 0.276 139 V C 0.915 177.062 176.094 0.089 0.000 1.040 139 V CA 0.011 62.351 62.300 0.066 0.000 1.008 139 V CB 0.634 32.495 31.823 0.062 0.000 0.990 139 V HN 0.554 nan 8.190 nan 0.000 0.477 140 S N 6.116 121.881 115.700 0.108 0.000 2.505 140 S HA 0.574 5.237 4.470 0.321 0.000 0.276 140 S C -0.323 174.494 174.600 0.362 0.000 1.274 140 S CA -0.625 57.690 58.200 0.192 0.000 1.053 140 S CB -0.080 63.203 63.200 0.138 0.000 0.919 140 S HN 0.622 nan 8.310 nan 0.000 0.490 141 I N 2.467 123.185 120.570 0.246 0.000 2.474 141 I HA 0.509 4.872 4.170 0.321 0.000 0.294 141 I C -0.275 175.780 176.117 -0.102 0.000 1.005 141 I CA -1.039 60.324 61.300 0.105 0.000 1.113 141 I CB 1.627 39.646 38.000 0.032 0.000 1.289 141 I HN 0.446 nan 8.210 nan 0.000 0.436 142 Q N 4.019 123.544 119.800 -0.458 0.000 2.289 142 Q HA 0.418 4.950 4.340 0.321 0.000 0.273 142 Q C 0.253 176.109 176.000 -0.240 0.000 1.029 142 Q CA 0.079 55.556 55.803 -0.542 0.000 0.896 142 Q CB 1.240 29.553 28.738 -0.708 0.000 1.182 142 Q HN 0.983 nan 8.270 nan 0.000 0.385 143 G N 0.367 109.070 108.800 -0.161 0.000 3.217 143 G HA2 0.224 4.377 3.960 0.321 0.000 0.213 143 G HA3 0.224 4.377 3.960 0.321 0.000 0.213 143 G C 0.642 175.494 174.900 -0.080 0.000 1.294 143 G CA -0.096 44.949 45.100 -0.091 0.000 0.987 143 G HN 0.581 nan 8.290 nan 0.000 0.584 144 S N -0.827 114.843 115.700 -0.050 0.000 2.406 144 S HA -0.106 4.556 4.470 0.321 0.000 0.228 144 S C 2.044 176.624 174.600 -0.032 0.000 1.020 144 S CA 1.874 60.050 58.200 -0.040 0.000 0.965 144 S CB -0.317 62.867 63.200 -0.027 0.000 0.798 144 S HN 1.072 nan 8.310 nan 0.000 0.488 145 S N -0.106 115.580 115.700 -0.024 0.000 2.540 145 S HA 0.431 5.094 4.470 0.321 0.000 0.218 145 S C 0.069 174.667 174.600 -0.004 0.000 0.977 145 S CA -0.507 57.687 58.200 -0.010 0.000 0.918 145 S CB 0.148 63.349 63.200 0.001 0.000 0.806 145 S HN 0.258 nan 8.310 nan 0.000 0.496 146 V N 2.727 122.628 119.914 -0.023 0.000 2.531 146 V HA 0.579 4.892 4.120 0.321 0.000 0.301 146 V C -0.556 175.489 176.094 -0.082 0.000 1.034 146 V CA -0.593 61.702 62.300 -0.007 0.000 0.865 146 V CB 1.647 33.491 31.823 0.034 0.000 0.995 146 V HN 0.603 nan 8.190 nan 0.000 0.424 147 M N 5.179 124.761 119.600 -0.030 0.000 2.535 147 M HA 0.648 5.321 4.480 0.321 0.000 0.314 147 M C -1.845 174.508 176.300 0.089 0.000 1.153 147 M CA -0.420 54.831 55.300 -0.082 0.000 0.924 147 M CB 2.180 34.750 32.600 -0.051 0.000 1.710 147 M HN 0.559 nan 8.290 nan 0.000 0.451 148 F N 3.229 123.099 119.950 -0.133 0.000 2.404 148 F HA 0.567 5.289 4.527 0.325 0.000 0.339 148 F C 0.358 175.983 175.800 -0.293 0.000 1.105 148 F CA -1.028 56.844 58.000 -0.213 0.000 1.087 148 F CB 1.465 40.375 39.000 -0.150 0.000 1.143 148 F HN 0.534 nan 8.300 nan 0.000 0.491 149 R N 0.340 120.618 120.500 -0.370 0.000 2.912 149 R HA 0.560 5.093 4.340 0.321 0.000 0.262 149 R C -0.782 175.237 176.300 -0.469 0.000 1.057 149 R CA -0.892 54.938 56.100 -0.449 0.000 0.981 149 R CB 2.550 32.525 30.300 -0.542 0.000 1.201 149 R HN 0.708 nan 8.270 nan 0.000 0.484 150 T N -2.303 112.166 114.554 -0.141 0.000 2.924 150 T HA 0.682 5.224 4.350 0.321 0.000 0.291 150 T C -0.859 173.947 174.700 0.176 0.000 1.045 150 T CA -0.802 61.314 62.100 0.027 0.000 1.015 150 T CB 1.844 70.714 68.868 0.004 0.000 1.103 150 T HN 0.302 nan 8.240 nan 0.000 0.496 151 V N 0.650 120.667 119.914 0.172 0.000 2.969 151 V HA 0.452 4.764 4.120 0.321 0.000 0.304 151 V C -1.330 174.781 176.094 0.028 0.000 1.192 151 V CA -0.761 61.602 62.300 0.105 0.000 0.962 151 V CB 2.169 34.050 31.823 0.096 0.000 1.045 151 V HN 1.081 nan 8.190 nan 0.000 0.428 152 E N 4.135 124.339 120.200 0.006 0.000 2.259 152 E HA 0.553 5.096 4.350 0.321 0.000 0.281 152 E C -1.192 175.387 176.600 -0.034 0.000 1.027 152 E CA -0.426 55.963 56.400 -0.019 0.000 0.838 152 E CB 2.113 31.806 29.700 -0.012 0.000 1.066 152 E HN 0.484 nan 8.360 nan 0.000 0.401 153 V N 3.094 122.973 119.914 -0.058 0.000 2.483 153 V HA 0.234 4.546 4.120 0.321 0.000 0.297 153 V C -0.183 175.869 176.094 -0.070 0.000 1.027 153 V CA -0.751 61.510 62.300 -0.066 0.000 0.855 153 V CB 2.042 33.808 31.823 -0.095 0.000 0.995 153 V HN 0.676 nan 8.190 nan 0.000 0.424 154 T N 6.685 121.217 114.554 -0.036 0.000 2.829 154 T HA 0.790 5.333 4.350 0.321 0.000 0.282 154 T C -0.448 174.262 174.700 0.016 0.000 0.990 154 T CA -0.304 61.786 62.100 -0.018 0.000 1.028 154 T CB 0.991 69.868 68.868 0.014 0.000 0.951 154 T HN 0.375 nan 8.240 nan 0.000 0.460 155 L N 1.810 123.053 121.223 0.034 0.000 2.424 155 L HA 0.518 5.051 4.340 0.321 0.000 0.258 155 L C -0.867 176.198 176.870 0.326 0.000 0.995 155 L CA -1.102 53.831 54.840 0.156 0.000 0.821 155 L CB 2.538 44.674 42.059 0.129 0.000 1.383 155 L HN 0.675 nan 8.230 nan 0.000 0.410 156 H N 1.177 120.401 119.070 0.257 0.000 2.492 156 H HA 0.404 5.154 4.556 0.323 0.000 0.345 156 H C -0.738 174.689 175.328 0.165 0.000 1.136 156 H CA -0.500 55.678 56.048 0.216 0.000 1.202 156 H CB 1.576 31.399 29.762 0.101 0.000 1.524 156 H HN 0.366 nan 8.280 nan 0.000 0.506 157 K N 2.169 122.456 120.400 -0.188 0.000 2.219 157 K HA 0.110 4.623 4.320 0.321 0.000 0.258 157 K C -0.349 176.220 176.600 -0.052 0.000 1.008 157 K CA -0.083 56.009 56.287 -0.325 0.000 0.928 157 K CB 0.630 32.786 32.500 -0.573 0.000 0.983 157 K HN 0.610 nan 8.250 nan 0.000 0.484 158 E N 0.319 120.454 120.200 -0.108 0.000 2.287 158 E HA 0.178 4.721 4.350 0.321 0.000 0.274 158 E C -0.402 176.145 176.600 -0.089 0.000 0.896 158 E CA -0.258 56.117 56.400 -0.041 0.000 0.788 158 E CB 1.292 30.992 29.700 0.001 0.000 1.244 158 E HN 0.765 nan 8.360 nan 0.000 0.408 159 G N 5.215 113.970 108.800 -0.075 0.000 2.249 159 G HA2 -0.362 3.791 3.960 0.321 0.000 0.273 159 G HA3 -0.362 3.791 3.960 0.321 0.000 0.273 159 G C 0.606 175.430 174.900 -0.126 0.000 1.036 159 G CA 0.720 45.770 45.100 -0.083 0.000 0.824 159 G HN 0.868 nan 8.290 nan 0.000 0.504 160 N N -1.597 117.002 118.700 -0.169 0.000 2.828 160 N HA -0.231 4.702 4.740 0.321 0.000 0.248 160 N C 0.481 175.794 175.510 -0.330 0.000 1.044 160 N CA 2.211 55.122 53.050 -0.231 0.000 0.851 160 N CB -1.096 37.295 38.487 -0.160 0.000 1.136 160 N HN 1.573 nan 8.380 nan 0.000 0.572 161 T N -3.809 110.533 114.554 -0.354 0.000 2.901 161 T HA 0.626 5.169 4.350 0.321 0.000 0.293 161 T C 0.478 174.889 174.700 -0.482 0.000 1.084 161 T CA -0.691 61.158 62.100 -0.418 0.000 1.008 161 T CB 0.835 69.551 68.868 -0.254 0.000 1.170 161 T HN -0.032 nan 8.240 nan 0.000 0.509 162 F N 0.669 120.442 119.950 -0.294 0.000 2.727 162 F HA 0.460 5.176 4.527 0.315 0.000 0.302 162 F C 2.018 177.729 175.800 -0.149 0.000 1.097 162 F CA -0.026 57.840 58.000 -0.223 0.000 1.330 162 F CB -0.242 38.611 39.000 -0.245 0.000 1.084 162 F HN 1.104 nan 8.300 nan 0.000 0.578 163 G N 1.151 109.907 108.800 -0.073 0.000 2.182 163 G HA2 -0.278 3.875 3.960 0.321 0.000 0.248 163 G HA3 -0.278 3.875 3.960 0.321 0.000 0.248 163 G C -0.190 174.785 174.900 0.125 0.000 1.042 163 G CA 0.280 45.392 45.100 0.021 0.000 0.775 163 G HN 0.408 nan 8.290 nan 0.000 0.501 164 F N -2.347 117.646 119.950 0.072 0.000 2.631 164 F HA 0.801 5.511 4.527 0.306 0.000 0.308 164 F C -0.573 175.246 175.800 0.032 0.000 1.097 164 F CA -2.132 55.893 58.000 0.042 0.000 0.952 164 F CB 1.307 40.327 39.000 0.034 0.000 1.307 164 F HN 0.124 nan 8.300 nan 0.000 0.450 165 V N 3.707 123.784 119.914 0.272 0.000 2.427 165 V HA 0.533 4.845 4.120 0.321 0.000 0.286 165 V C 0.177 176.418 176.094 0.244 0.000 1.034 165 V CA -0.751 61.646 62.300 0.162 0.000 0.893 165 V CB 1.381 33.242 31.823 0.064 0.000 0.982 165 V HN 0.788 nan 8.190 nan 0.000 0.452 166 I N 3.078 123.782 120.570 0.223 0.000 2.460 166 I HA 0.831 5.194 4.170 0.321 0.000 0.298 166 I C -0.227 176.023 176.117 0.221 0.000 0.989 166 I CA -0.591 60.834 61.300 0.208 0.000 1.173 166 I CB 1.527 39.648 38.000 0.202 0.000 1.338 166 I HN 0.360 nan 8.210 nan 0.000 0.456 167 R N 3.419 124.002 120.500 0.138 0.000 2.740 167 R HA 0.796 5.329 4.340 0.321 0.000 0.273 167 R C -0.060 176.358 176.300 0.197 0.000 0.998 167 R CA -0.202 55.905 56.100 0.012 0.000 0.900 167 R CB 1.589 31.723 30.300 -0.277 0.000 1.223 167 R HN 1.168 nan 8.270 nan 0.000 0.466 168 G N -0.062 108.923 108.800 0.308 0.000 2.548 168 G HA2 0.271 4.424 3.960 0.321 0.000 0.208 168 G HA3 0.271 4.424 3.960 0.321 0.000 0.208 168 G C -0.188 174.893 174.900 0.302 0.000 1.308 168 G CA 0.037 45.305 45.100 0.279 0.000 0.924 168 G HN 1.344 nan 8.290 nan 0.000 0.540 169 G N -2.101 106.823 108.800 0.207 0.000 2.406 169 G HA2 0.575 4.728 3.960 0.321 0.000 0.680 169 G HA3 0.575 4.728 3.960 0.321 0.000 0.680 169 G C 0.141 175.138 174.900 0.160 0.000 1.338 169 G CA 0.884 46.096 45.100 0.186 0.000 0.941 169 G HN 2.610 nan 8.290 nan 0.000 0.633 170 A N 1.115 124.009 122.820 0.123 0.000 2.445 170 A HA 0.651 5.164 4.320 0.321 0.000 0.242 170 A C 0.288 177.959 177.584 0.145 0.000 1.075 170 A CA 0.646 52.747 52.037 0.106 0.000 0.777 170 A CB 0.470 19.507 19.000 0.062 0.000 1.013 170 A HN 1.649 nan 8.150 nan 0.000 0.493 171 H N 0.295 119.379 119.070 0.024 0.000 3.046 171 H HA 0.153 4.872 4.556 0.272 0.000 0.363 171 H C -0.394 174.933 175.328 -0.002 0.000 1.203 171 H CA -0.532 55.524 56.048 0.014 0.000 1.169 171 H CB 1.901 31.666 29.762 0.005 0.000 1.851 171 H HN 0.738 nan 8.280 nan 0.000 0.546 172 D N 0.770 121.188 120.400 0.030 0.000 2.144 172 D HA -0.133 4.699 4.640 0.321 0.000 0.199 172 D C 0.277 176.664 176.300 0.146 0.000 0.984 172 D CA 1.203 55.243 54.000 0.066 0.000 0.834 172 D CB 0.165 40.963 40.800 -0.004 0.000 0.955 172 D HN 0.418 nan 8.370 nan 0.000 0.465 173 D N 0.489 121.090 120.400 0.335 0.000 2.344 173 D HA 0.037 4.870 4.640 0.321 0.000 0.253 173 D C 0.924 177.213 176.300 -0.018 0.000 1.255 173 D CA -0.041 54.021 54.000 0.104 0.000 0.894 173 D CB 0.438 41.249 40.800 0.018 0.000 1.067 173 D HN -0.060 nan 8.370 nan 0.000 0.492 174 R N 2.756 123.219 120.500 -0.061 0.000 2.285 174 R HA -0.033 4.500 4.340 0.321 0.000 0.213 174 R C 1.386 177.568 176.300 -0.197 0.000 1.068 174 R CA 0.367 56.415 56.100 -0.087 0.000 1.004 174 R CB 0.162 30.424 30.300 -0.063 0.000 0.873 174 R HN 0.459 nan 8.270 nan 0.000 0.467 175 N N 0.850 119.332 118.700 -0.364 0.000 2.309 175 N HA -0.138 4.794 4.740 0.321 0.000 0.182 175 N C 0.992 176.198 175.510 -0.506 0.000 1.018 175 N CA 1.232 53.880 53.050 -0.669 0.000 0.876 175 N CB 0.131 37.714 38.487 -1.506 0.000 0.972 175 N HN 0.292 nan 8.380 nan 0.000 0.434 176 K N -0.020 120.150 120.400 -0.383 0.000 2.354 176 K HA 0.141 4.654 4.320 0.321 0.000 0.194 176 K C 0.553 177.067 176.600 -0.143 0.000 1.045 176 K CA -0.154 55.947 56.287 -0.309 0.000 1.026 176 K CB 0.536 32.673 32.500 -0.604 0.000 0.866 176 K HN -0.122 nan 8.250 nan 0.000 0.530 177 S N 1.362 117.018 115.700 -0.073 0.000 2.533 177 S HA 0.183 4.845 4.470 0.321 0.000 0.282 177 S C -0.376 174.239 174.600 0.026 0.000 1.304 177 S CA -0.226 57.994 58.200 0.033 0.000 1.063 177 S CB 0.289 63.515 63.200 0.043 0.000 0.881 177 S HN 0.094 nan 8.310 nan 0.000 0.493 178 R N 3.257 123.796 120.500 0.064 0.000 2.739 178 R HA 0.514 5.047 4.340 0.321 0.000 0.271 178 R C -2.915 173.429 176.300 0.073 0.000 1.010 178 R CA -2.060 54.080 56.100 0.066 0.000 0.897 178 R CB 0.961 31.313 30.300 0.088 0.000 1.236 178 R HN 0.422 nan 8.270 nan 0.000 0.466 179 P HA 0.075 nan 4.420 nan 0.000 0.270 179 P C -0.143 177.194 177.300 0.061 0.000 1.223 179 P CA -0.323 62.803 63.100 0.045 0.000 0.785 179 P CB 0.517 32.226 31.700 0.015 0.000 0.923 180 V N 2.693 122.639 119.914 0.053 0.000 2.397 180 V HA 0.040 4.353 4.120 0.321 0.000 0.262 180 V C 0.619 176.731 176.094 0.031 0.000 1.047 180 V CA 0.042 62.384 62.300 0.070 0.000 1.003 180 V CB 0.399 32.258 31.823 0.061 0.000 1.037 180 V HN 0.215 nan 8.190 nan 0.000 0.480 181 V N 6.909 126.852 119.914 0.048 0.000 2.435 181 V HA 0.428 4.741 4.120 0.321 0.000 0.290 181 V C 0.148 176.250 176.094 0.014 0.000 1.030 181 V CA -0.593 61.712 62.300 0.009 0.000 0.881 181 V CB 1.928 33.763 31.823 0.020 0.000 0.983 181 V HN 0.652 nan 8.190 nan 0.000 0.445 182 I N 4.705 125.251 120.570 -0.041 0.000 2.347 182 I HA 0.126 4.488 4.170 0.321 0.000 0.294 182 I C 1.561 177.675 176.117 -0.004 0.000 1.090 182 I CA 0.169 61.448 61.300 -0.035 0.000 1.314 182 I CB 1.264 39.133 38.000 -0.219 0.000 1.423 182 I HN 0.888 nan 8.210 nan 0.000 0.503 183 T N 1.025 115.598 114.554 0.033 0.000 3.044 183 T HA 0.131 4.674 4.350 0.321 0.000 0.255 183 T C 0.546 175.262 174.700 0.026 0.000 1.073 183 T CA 0.060 62.170 62.100 0.018 0.000 1.125 183 T CB -0.016 68.852 68.868 0.000 0.000 0.908 183 T HN 0.526 nan 8.240 nan 0.000 0.480 184 C N 0.937 120.271 119.300 0.055 0.000 2.797 184 C HA 0.787 5.440 4.460 0.321 0.000 0.306 184 C C -0.644 174.408 174.990 0.102 0.000 1.207 184 C CA -1.027 58.026 59.018 0.058 0.000 1.507 184 C CB 1.984 29.751 27.740 0.044 0.000 2.028 184 C HN 0.287 nan 8.230 nan 0.000 0.475 185 V N 2.585 122.547 119.914 0.080 0.000 2.380 185 V HA 0.405 4.718 4.120 0.321 0.000 0.286 185 V C 0.251 176.389 176.094 0.073 0.000 1.015 185 V CA -0.396 61.968 62.300 0.106 0.000 0.834 185 V CB 1.119 32.989 31.823 0.077 0.000 1.009 185 V HN 0.852 nan 8.190 nan 0.000 0.428 186 R N 6.203 126.748 120.500 0.075 0.000 2.446 186 R HA 0.150 4.683 4.340 0.321 0.000 0.314 186 R C -2.382 173.942 176.300 0.040 0.000 1.003 186 R CA -1.042 55.084 56.100 0.045 0.000 1.018 186 R CB 0.476 30.795 30.300 0.031 0.000 0.945 186 R HN 0.385 nan 8.270 nan 0.000 0.419 187 P HA 0.002 nan 4.420 nan 0.000 0.264 187 P C 0.372 177.685 177.300 0.021 0.000 1.183 187 P CA 1.073 64.187 63.100 0.023 0.000 0.763 187 P CB 0.908 32.618 31.700 0.015 0.000 0.807 188 G N 1.769 110.583 108.800 0.023 0.000 2.225 188 G HA2 -0.186 3.967 3.960 0.321 0.000 0.254 188 G HA3 -0.186 3.967 3.960 0.321 0.000 0.254 188 G C 0.669 175.585 174.900 0.028 0.000 0.988 188 G CA -0.052 45.060 45.100 0.021 0.000 0.625 188 G HN 0.894 nan 8.290 nan 0.000 0.527 189 G N 0.324 109.146 108.800 0.037 0.000 2.616 189 G HA2 0.555 4.708 3.960 0.321 0.000 0.268 189 G HA3 0.555 4.708 3.960 0.321 0.000 0.268 189 G C -0.518 174.426 174.900 0.074 0.000 1.213 189 G CA -0.137 44.991 45.100 0.047 0.000 0.926 189 G HN 0.124 nan 8.290 nan 0.000 0.523 190 P HA -0.179 nan 4.420 nan 0.000 0.214 190 P C 2.213 179.607 177.300 0.156 0.000 1.163 190 P CA 2.486 65.671 63.100 0.142 0.000 0.889 190 P CB 0.082 31.905 31.700 0.204 0.000 0.790 191 A N -0.488 122.457 122.820 0.208 0.000 1.940 191 A HA -0.279 4.234 4.320 0.321 0.000 0.219 191 A C 2.196 179.841 177.584 0.102 0.000 1.176 191 A CA 2.412 54.565 52.037 0.192 0.000 0.631 191 A CB -1.715 17.484 19.000 0.331 0.000 0.814 191 A HN 0.195 nan 8.150 nan 0.000 0.446 192 D N -0.994 119.461 120.400 0.092 0.000 2.117 192 D HA -0.117 4.716 4.640 0.321 0.000 0.198 192 D C 2.199 178.521 176.300 0.037 0.000 0.982 192 D CA 1.255 55.287 54.000 0.053 0.000 0.828 192 D CB -0.116 40.713 40.800 0.048 0.000 0.967 192 D HN 0.417 nan 8.370 nan 0.000 0.464 193 R N 0.100 120.628 120.500 0.046 0.000 2.081 193 R HA -0.096 4.437 4.340 0.321 0.000 0.235 193 R C 2.242 178.559 176.300 0.028 0.000 1.131 193 R CA 1.177 57.297 56.100 0.034 0.000 0.960 193 R CB -0.256 30.068 30.300 0.040 0.000 0.856 193 R HN 0.261 nan 8.270 nan 0.000 0.436 194 E N -0.100 120.123 120.200 0.037 0.000 2.150 194 E HA -0.141 4.402 4.350 0.321 0.000 0.193 194 E C 1.188 177.788 176.600 0.000 0.000 0.985 194 E CA 1.382 57.796 56.400 0.023 0.000 0.814 194 E CB 0.148 29.868 29.700 0.034 0.000 0.752 194 E HN 0.488 nan 8.360 nan 0.000 0.466 195 G N -0.462 108.336 108.800 -0.003 0.000 2.195 195 G HA2 -0.300 3.852 3.960 0.321 0.000 0.246 195 G HA3 -0.300 3.852 3.960 0.321 0.000 0.246 195 G C 1.184 176.054 174.900 -0.051 0.000 0.984 195 G CA 1.016 46.103 45.100 -0.021 0.000 0.633 195 G HN 0.396 nan 8.290 nan 0.000 0.525 196 T N 0.745 115.260 114.554 -0.065 0.000 2.814 196 T HA 0.287 4.830 4.350 0.321 0.000 0.254 196 T C 1.444 176.059 174.700 -0.143 0.000 1.037 196 T CA 0.874 62.906 62.100 -0.113 0.000 1.143 196 T CB 0.162 68.962 68.868 -0.114 0.000 0.866 196 T HN 0.401 nan 8.240 nan 0.000 0.431 197 I N 2.392 122.887 120.570 -0.124 0.000 2.618 197 I HA 0.094 4.457 4.170 0.321 0.000 0.284 197 I C 0.183 176.232 176.117 -0.113 0.000 1.146 197 I CA 0.094 61.303 61.300 -0.151 0.000 1.425 197 I CB 0.363 38.244 38.000 -0.198 0.000 1.383 197 I HN -0.065 nan 8.210 nan 0.000 0.562 198 K N 7.044 127.374 120.400 -0.116 0.000 2.328 198 K HA 0.516 5.028 4.320 0.321 0.000 0.246 198 K C -2.538 174.025 176.600 -0.062 0.000 0.955 198 K CA -2.406 53.836 56.287 -0.075 0.000 0.817 198 K CB 1.349 33.806 32.500 -0.071 0.000 1.208 198 K HN 0.074 nan 8.250 nan 0.000 0.432 199 P HA 0.036 nan 4.420 nan 0.000 0.262 199 P C 0.677 177.963 177.300 -0.022 0.000 1.182 199 P CA 0.956 64.043 63.100 -0.020 0.000 0.761 199 P CB 0.395 32.094 31.700 -0.002 0.000 0.795 200 G N 1.949 110.734 108.800 -0.026 0.000 2.254 200 G HA2 -0.177 3.976 3.960 0.321 0.000 0.225 200 G HA3 -0.177 3.976 3.960 0.321 0.000 0.225 200 G C -0.033 174.834 174.900 -0.055 0.000 1.003 200 G CA -0.353 44.731 45.100 -0.026 0.000 0.622 200 G HN 0.500 nan 8.290 nan 0.000 0.507 201 D N 0.943 121.303 120.400 -0.068 0.000 2.382 201 D HA 0.544 5.377 4.640 0.321 0.000 0.240 201 D C 0.886 177.114 176.300 -0.120 0.000 1.146 201 D CA 0.254 54.202 54.000 -0.088 0.000 0.897 201 D CB 0.522 41.262 40.800 -0.099 0.000 1.197 201 D HN 0.253 nan 8.370 nan 0.000 0.432 202 R N 0.559 120.976 120.500 -0.138 0.000 2.407 202 R HA 0.438 4.970 4.340 0.321 0.000 0.303 202 R C -0.694 175.530 176.300 -0.127 0.000 0.981 202 R CA -0.872 55.151 56.100 -0.130 0.000 0.905 202 R CB 0.850 31.056 30.300 -0.156 0.000 1.099 202 R HN 0.235 nan 8.270 nan 0.000 0.459 203 L N 4.271 125.427 121.223 -0.112 0.000 2.260 203 L HA 0.280 4.812 4.340 0.321 0.000 0.289 203 L C -0.115 176.719 176.870 -0.060 0.000 1.057 203 L CA 0.483 55.257 54.840 -0.109 0.000 0.811 203 L CB 0.495 42.495 42.059 -0.098 0.000 1.184 203 L HN 0.766 nan 8.230 nan 0.000 0.429 204 L N 2.741 123.929 121.223 -0.058 0.000 2.286 204 L HA 0.289 4.822 4.340 0.321 0.000 0.203 204 L C 0.424 177.281 176.870 -0.023 0.000 1.068 204 L CA 0.420 55.239 54.840 -0.035 0.000 0.811 204 L CB -0.053 41.986 42.059 -0.034 0.000 0.989 204 L HN 0.779 nan 8.230 nan 0.000 0.467 205 S N -1.391 114.291 115.700 -0.030 0.000 2.570 205 S HA 0.628 5.291 4.470 0.321 0.000 0.270 205 S C -0.892 173.690 174.600 -0.029 0.000 1.149 205 S CA -0.762 57.426 58.200 -0.020 0.000 0.837 205 S CB 2.537 65.729 63.200 -0.015 0.000 1.124 205 S HN -0.205 nan 8.310 nan 0.000 0.465 206 V N 2.004 121.909 119.914 -0.015 0.000 2.380 206 V HA 0.435 4.748 4.120 0.321 0.000 0.286 206 V C -0.786 175.304 176.094 -0.007 0.000 1.015 206 V CA -0.529 61.761 62.300 -0.017 0.000 0.834 206 V CB 0.738 32.569 31.823 0.013 0.000 1.009 206 V HN 1.082 nan 8.190 nan 0.000 0.428 207 D N 4.457 124.847 120.400 -0.017 0.000 2.689 207 D HA -0.197 4.635 4.640 0.321 0.000 0.237 207 D C 1.394 177.693 176.300 -0.001 0.000 1.148 207 D CA 1.650 55.647 54.000 -0.005 0.000 0.656 207 D CB -0.948 39.858 40.800 0.009 0.000 1.050 207 D HN 1.371 nan 8.370 nan 0.000 0.426 208 G N -0.665 108.132 108.800 -0.006 0.000 2.220 208 G HA2 -0.359 3.794 3.960 0.321 0.000 0.269 208 G HA3 -0.359 3.794 3.960 0.321 0.000 0.269 208 G C 0.500 175.400 174.900 -0.000 0.000 0.977 208 G CA 0.377 45.475 45.100 -0.003 0.000 0.634 208 G HN 0.571 nan 8.290 nan 0.000 0.539 209 I N 2.191 122.762 120.570 0.002 0.000 2.363 209 I HA 0.252 4.615 4.170 0.321 0.000 0.292 209 I C 1.133 177.252 176.117 0.003 0.000 1.075 209 I CA -0.505 60.798 61.300 0.005 0.000 1.333 209 I CB 0.493 38.498 38.000 0.009 0.000 1.415 209 I HN 0.046 nan 8.210 nan 0.000 0.502 210 R N 6.087 126.589 120.500 0.003 0.000 2.490 210 R HA 0.291 4.824 4.340 0.321 0.000 0.280 210 R C 0.648 176.952 176.300 0.007 0.000 1.077 210 R CA -0.454 55.648 56.100 0.003 0.000 1.065 210 R CB 1.235 31.537 30.300 0.004 0.000 1.003 210 R HN 0.682 nan 8.270 nan 0.000 0.470 211 L N 2.589 123.816 121.223 0.007 0.000 2.607 211 L HA 0.092 4.625 4.340 0.321 0.000 0.228 211 L C 0.589 177.470 176.870 0.019 0.000 1.123 211 L CA -0.201 54.648 54.840 0.014 0.000 0.890 211 L CB 0.016 42.083 42.059 0.014 0.000 1.103 211 L HN 0.429 nan 8.230 nan 0.000 0.468 212 L N 1.010 122.242 121.223 0.016 0.000 2.540 212 L HA 0.168 4.700 4.340 0.321 0.000 0.276 212 L C 1.269 178.152 176.870 0.021 0.000 1.212 212 L CA 1.468 56.319 54.840 0.020 0.000 0.893 212 L CB 0.502 42.571 42.059 0.016 0.000 1.138 212 L HN 0.329 nan 8.230 nan 0.000 0.491 213 G N 1.699 110.514 108.800 0.026 0.000 2.205 213 G HA2 -0.293 3.860 3.960 0.321 0.000 0.261 213 G HA3 -0.293 3.860 3.960 0.321 0.000 0.261 213 G C 0.377 175.292 174.900 0.025 0.000 0.980 213 G CA 0.449 45.563 45.100 0.024 0.000 0.632 213 G HN 1.021 nan 8.290 nan 0.000 0.533 214 T N 0.262 114.834 114.554 0.030 0.000 2.882 214 T HA 0.614 5.157 4.350 0.321 0.000 0.287 214 T C 0.774 175.505 174.700 0.052 0.000 0.992 214 T CA 0.616 62.735 62.100 0.032 0.000 1.076 214 T CB 1.680 70.563 68.868 0.025 0.000 0.961 214 T HN 1.196 nan 8.240 nan 0.000 0.490 215 T N 0.059 114.644 114.554 0.052 0.000 2.788 215 T HA 0.136 4.679 4.350 0.321 0.000 0.287 215 T C 1.234 176.009 174.700 0.125 0.000 1.007 215 T CA -0.523 61.632 62.100 0.091 0.000 1.005 215 T CB 0.440 69.346 68.868 0.062 0.000 1.012 215 T HN 0.805 nan 8.240 nan 0.000 0.530 216 H N 0.867 119.997 119.070 0.099 0.000 2.319 216 H HA -0.146 4.630 4.556 0.368 0.000 0.299 216 H C 2.335 177.713 175.328 0.084 0.000 1.092 216 H CA 2.205 58.320 56.048 0.111 0.000 1.302 216 H CB -0.596 29.266 29.762 0.167 0.000 1.373 216 H HN 0.805 nan 8.280 nan 0.000 0.497 217 A N 0.861 123.763 122.820 0.137 0.000 1.940 217 A HA -0.183 4.330 4.320 0.321 0.000 0.219 217 A C 2.361 179.947 177.584 0.003 0.000 1.176 217 A CA 1.767 53.842 52.037 0.064 0.000 0.631 217 A CB -0.456 18.599 19.000 0.091 0.000 0.814 217 A HN 0.606 nan 8.150 nan 0.000 0.446 218 E N -0.434 119.774 120.200 0.014 0.000 2.047 218 E HA -0.052 4.491 4.350 0.321 0.000 0.191 218 E C 2.355 178.948 176.600 -0.012 0.000 0.987 218 E CA 0.876 57.279 56.400 0.004 0.000 0.799 218 E CB -0.274 29.435 29.700 0.014 0.000 0.752 218 E HN 0.608 nan 8.360 nan 0.000 0.449 219 A N 1.125 123.929 122.820 -0.026 0.000 1.902 219 A HA -0.197 4.316 4.320 0.321 0.000 0.217 219 A C 2.130 179.682 177.584 -0.053 0.000 1.181 219 A CA 1.254 53.272 52.037 -0.032 0.000 0.623 219 A CB -0.327 18.653 19.000 -0.032 0.000 0.818 219 A HN 0.140 nan 8.150 nan 0.000 0.443 220 M N -0.011 119.513 119.600 -0.126 0.000 2.159 220 M HA -0.092 4.580 4.480 0.321 0.000 0.263 220 M C 2.312 178.584 176.300 -0.046 0.000 1.063 220 M CA 1.686 56.919 55.300 -0.111 0.000 1.110 220 M CB -1.501 31.004 32.600 -0.158 0.000 1.374 220 M HN 0.424 nan 8.290 nan 0.000 0.411 221 S N 0.673 116.355 115.700 -0.030 0.000 2.368 221 S HA -0.009 4.654 4.470 0.321 0.000 0.224 221 S C 1.961 176.562 174.600 0.000 0.000 1.029 221 S CA 0.874 59.066 58.200 -0.013 0.000 0.988 221 S CB -0.231 62.966 63.200 -0.006 0.000 0.838 221 S HN 0.398 nan 8.310 nan 0.000 0.462 222 I N 1.359 121.934 120.570 0.008 0.000 2.208 222 I HA -0.204 4.159 4.170 0.321 0.000 0.245 222 I C 1.941 178.089 176.117 0.051 0.000 1.097 222 I CA 1.180 62.495 61.300 0.024 0.000 1.363 222 I CB -0.326 37.688 38.000 0.023 0.000 1.051 222 I HN 0.232 nan 8.210 nan 0.000 0.413 223 L N 0.059 121.320 121.223 0.063 0.000 2.156 223 L HA -0.154 4.378 4.340 0.321 0.000 0.208 223 L C 2.441 179.354 176.870 0.071 0.000 1.095 223 L CA 1.205 56.124 54.840 0.132 0.000 0.770 223 L CB -0.368 41.775 42.059 0.141 0.000 0.914 223 L HN 0.131 nan 8.230 nan 0.000 0.439 224 K N -0.548 119.854 120.400 0.003 0.000 2.076 224 K HA -0.057 4.455 4.320 0.321 0.000 0.204 224 K C 0.922 177.505 176.600 -0.030 0.000 1.051 224 K CA 0.673 56.936 56.287 -0.040 0.000 0.949 224 K CB 0.185 32.658 32.500 -0.043 0.000 0.726 224 K HN 0.085 nan 8.250 nan 0.000 0.443 225 Q N 0.132 119.928 119.800 -0.006 0.000 2.938 225 Q HA 0.033 4.566 4.340 0.321 0.000 0.343 225 Q C 0.358 176.366 176.000 0.014 0.000 1.185 225 Q CA 0.184 55.985 55.803 -0.003 0.000 0.939 225 Q CB 0.307 29.045 28.738 -0.000 0.000 1.480 225 Q HN 0.269 nan 8.270 nan 0.000 0.442 226 C N -1.375 117.937 119.300 0.020 0.000 2.964 226 C HA 0.516 5.169 4.460 0.321 0.000 0.358 226 C C 1.112 176.129 174.990 0.045 0.000 1.289 226 C CA 0.881 59.938 59.018 0.065 0.000 1.856 226 C CB -0.178 27.659 27.740 0.162 0.000 2.488 226 C HN 0.831 nan 8.230 nan 0.000 0.604 227 G N 0.582 109.379 108.800 -0.005 0.000 2.685 227 G HA2 -0.130 4.023 3.960 0.321 0.000 0.387 227 G HA3 -0.130 4.023 3.960 0.321 0.000 0.387 227 G C -0.077 174.770 174.900 -0.088 0.000 1.324 227 G CA 0.159 45.241 45.100 -0.030 0.000 0.878 227 G HN 0.231 nan 8.290 nan 0.000 0.527 228 Q N 0.127 119.841 119.800 -0.143 0.000 2.398 228 Q HA 0.191 4.724 4.340 0.321 0.000 0.204 228 Q C 1.146 176.836 176.000 -0.516 0.000 0.932 228 Q CA 1.424 57.020 55.803 -0.346 0.000 0.916 228 Q CB 0.467 29.019 28.738 -0.309 0.000 1.024 228 Q HN 0.700 nan 8.270 nan 0.000 0.504 229 E N -0.922 119.169 120.200 -0.182 0.000 2.336 229 E HA 0.693 5.235 4.350 0.321 0.000 0.267 229 E C -1.673 175.007 176.600 0.132 0.000 0.906 229 E CA -0.672 55.727 56.400 -0.002 0.000 0.781 229 E CB 1.967 31.707 29.700 0.067 0.000 1.261 229 E HN 0.040 nan 8.360 nan 0.000 0.436 230 A N 1.501 124.398 122.820 0.128 0.000 2.594 230 A HA 0.518 5.030 4.320 0.321 0.000 0.296 230 A C -1.241 176.301 177.584 -0.069 0.000 1.061 230 A CA -0.695 51.355 52.037 0.023 0.000 0.689 230 A CB 1.945 20.945 19.000 -0.001 0.000 1.280 230 A HN 0.438 nan 8.150 nan 0.000 0.406 231 T N 2.491 117.011 114.554 -0.056 0.000 2.771 231 T HA 0.604 5.147 4.350 0.321 0.000 0.281 231 T C -0.378 174.267 174.700 -0.092 0.000 0.982 231 T CA -0.058 62.003 62.100 -0.065 0.000 0.978 231 T CB 0.197 69.048 68.868 -0.028 0.000 0.930 231 T HN 0.453 nan 8.240 nan 0.000 0.447 232 L N 3.379 124.529 121.223 -0.122 0.000 2.334 232 L HA 0.629 5.162 4.340 0.321 0.000 0.276 232 L C -0.623 176.191 176.870 -0.093 0.000 1.014 232 L CA -1.232 53.532 54.840 -0.127 0.000 0.815 232 L CB 1.528 43.470 42.059 -0.196 0.000 1.268 232 L HN 0.370 nan 8.230 nan 0.000 0.428 233 L N 4.211 125.391 121.223 -0.073 0.000 2.275 233 L HA 0.525 5.057 4.340 0.321 0.000 0.288 233 L C -0.663 176.168 176.870 -0.065 0.000 1.046 233 L CA 0.017 54.826 54.840 -0.052 0.000 0.805 233 L CB 0.775 42.815 42.059 -0.031 0.000 1.193 233 L HN 0.312 nan 8.230 nan 0.000 0.426 234 I N 4.569 125.112 120.570 -0.046 0.000 2.433 234 I HA 0.419 4.782 4.170 0.321 0.000 0.292 234 I C -0.052 176.083 176.117 0.030 0.000 1.001 234 I CA -0.435 60.837 61.300 -0.046 0.000 1.119 234 I CB 1.563 39.521 38.000 -0.069 0.000 1.289 234 I HN 0.657 nan 8.210 nan 0.000 0.438 235 E N 6.673 126.856 120.200 -0.029 0.000 2.191 235 E HA 0.569 5.111 4.350 0.321 0.000 0.274 235 E C -1.830 174.731 176.600 -0.065 0.000 0.948 235 E CA -0.401 55.946 56.400 -0.089 0.000 0.802 235 E CB 1.997 31.578 29.700 -0.198 0.000 1.137 235 E HN 0.495 nan 8.360 nan 0.000 0.397 236 Y N 0.142 120.322 120.300 -0.199 0.000 2.597 236 Y HA 0.451 5.191 4.550 0.318 0.000 0.340 236 Y C -1.252 174.586 175.900 -0.104 0.000 1.097 236 Y CA -1.470 56.527 58.100 -0.172 0.000 1.037 236 Y CB 0.707 39.109 38.460 -0.098 0.000 1.305 236 Y HN 0.215 nan 8.280 nan 0.000 0.463 237 D N 1.425 121.865 120.400 0.068 0.000 2.302 237 D HA 0.492 5.325 4.640 0.321 0.000 0.248 237 D C -0.802 175.609 176.300 0.185 0.000 1.094 237 D CA -0.072 54.013 54.000 0.142 0.000 0.897 237 D CB 1.961 42.852 40.800 0.152 0.000 1.200 237 D HN 0.491 nan 8.370 nan 0.000 0.429 238 V N 1.239 121.232 119.914 0.132 0.000 2.588 238 V HA 0.287 4.599 4.120 0.321 0.000 0.304 238 V C 0.377 176.520 176.094 0.082 0.000 1.042 238 V CA -0.965 61.405 62.300 0.116 0.000 0.877 238 V CB 1.907 33.773 31.823 0.073 0.000 0.996 238 V HN 0.551 nan 8.190 nan 0.000 0.425 239 S N 3.319 119.063 115.700 0.072 0.000 2.572 239 S HA 0.479 5.142 4.470 0.321 0.000 0.279 239 S C 0.223 174.841 174.600 0.030 0.000 1.341 239 S CA 0.186 58.414 58.200 0.047 0.000 1.043 239 S CB 0.464 63.689 63.200 0.042 0.000 0.887 239 S HN 1.125 nan 8.310 nan 0.000 0.516 240 V N 0.000 119.924 119.914 0.016 0.000 2.409 240 V HA 0.000 4.313 4.120 0.321 0.000 0.244 240 V CA 0.000 62.303 62.300 0.004 0.000 1.235 240 V CB 0.000 31.827 31.823 0.007 0.000 1.184 240 V HN 0.000 nan 8.190 nan 0.000 0.556