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 3bxb_1_C DATA FIRST_RESID 4 DATA SEQUENCE LITENMHMKL YMEGTVNNHH FKCTSEGEGK PYEGTQTMRI KVVEGGPLPF DATA SEQUENCE AFDILATSFX XXSKTFINHT QGIPDFFKQS FPEGFTWERV TTYEDGGVLT DATA SEQUENCE ATQDTSLQDG CLIYNVKIRG VNFPSNGPVM QKKTLGWEAS TEMLYPADGG DATA SEQUENCE LEGRSDMALK LVGGGHLICN LKTTYRSKKP AKNLKMPGVY YVDRRLERIK DATA SEQUENCE EADKETYVEQ HEVAVARYCD LPSKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.826 176.870 -0.073 0.000 1.165 4 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 4 L CB 0.000 42.071 42.059 0.020 0.000 0.961 5 I N 2.343 122.887 120.570 -0.045 0.000 2.330 5 I HA 0.281 4.449 4.170 -0.003 0.000 0.286 5 I C 0.505 176.699 176.117 0.129 0.000 1.025 5 I CA 0.113 61.366 61.300 -0.080 0.000 1.197 5 I CB 0.716 38.600 38.000 -0.195 0.000 1.358 5 I HN 0.271 nan 8.210 nan 0.000 0.467 6 T N 1.507 116.118 114.554 0.096 0.000 2.862 6 T HA 0.308 4.656 4.350 -0.003 0.000 0.276 6 T C 0.956 175.799 174.700 0.239 0.000 0.974 6 T CA -0.475 61.712 62.100 0.144 0.000 0.966 6 T CB 1.752 70.665 68.868 0.075 0.000 1.072 6 T HN 0.456 nan 8.240 nan 0.000 0.538 7 E N 0.247 120.549 120.200 0.170 0.000 2.347 7 E HA 0.005 4.353 4.350 -0.003 0.000 0.196 7 E C -0.016 176.696 176.600 0.186 0.000 1.008 7 E CA 0.635 57.161 56.400 0.210 0.000 0.852 7 E CB 0.054 29.796 29.700 0.070 0.000 0.783 7 E HN 0.544 nan 8.360 nan 0.000 0.505 8 N N 0.418 119.201 118.700 0.139 0.000 2.399 8 N HA 0.213 4.951 4.740 -0.003 0.000 0.284 8 N C -1.017 174.569 175.510 0.126 0.000 1.025 8 N CA -0.374 52.748 53.050 0.120 0.000 0.885 8 N CB 1.449 39.989 38.487 0.088 0.000 1.339 8 N HN 0.012 nan 8.380 nan 0.000 0.487 9 M N 1.317 121.007 119.600 0.150 0.000 2.572 9 M HA 0.393 4.871 4.480 -0.003 0.000 0.299 9 M C -0.612 175.756 176.300 0.114 0.000 1.205 9 M CA -0.399 55.008 55.300 0.177 0.000 0.876 9 M CB 2.219 34.910 32.600 0.152 0.000 1.728 9 M HN 0.378 nan 8.290 nan 0.000 0.458 10 H N 2.587 121.734 119.070 0.128 0.000 2.621 10 H HA 0.739 5.293 4.556 -0.003 0.000 0.360 10 H C -0.608 174.734 175.328 0.023 0.000 1.163 10 H CA -0.623 55.462 56.048 0.061 0.000 1.194 10 H CB 2.573 32.344 29.762 0.015 0.000 1.649 10 H HN 0.582 nan 8.280 nan 0.000 0.532 11 M N 0.769 120.396 119.600 0.045 0.000 2.572 11 M HA 0.538 5.016 4.480 -0.003 0.000 0.299 11 M C -1.648 174.547 176.300 -0.176 0.000 1.205 11 M CA -0.916 54.290 55.300 -0.156 0.000 0.876 11 M CB 2.976 35.334 32.600 -0.403 0.000 1.728 11 M HN 0.359 nan 8.290 nan 0.000 0.458 12 K N 1.658 121.906 120.400 -0.255 0.000 2.259 12 K HA 0.799 5.117 4.320 -0.003 0.000 0.252 12 K C -1.662 174.727 176.600 -0.352 0.000 0.936 12 K CA -0.733 55.392 56.287 -0.269 0.000 0.810 12 K CB 3.178 35.531 32.500 -0.245 0.000 1.143 12 K HN 0.796 nan 8.250 nan 0.000 0.427 13 L N 2.843 123.863 121.223 -0.338 0.000 2.381 13 L HA 0.534 4.872 4.340 -0.003 0.000 0.268 13 L C -1.785 174.842 176.870 -0.404 0.000 0.997 13 L CA -0.660 54.068 54.840 -0.187 0.000 0.818 13 L CB 1.091 43.266 42.059 0.193 0.000 1.310 13 L HN 0.557 nan 8.230 nan 0.000 0.416 14 Y N 5.110 125.488 120.300 0.129 0.000 2.350 14 Y HA 0.614 5.162 4.550 -0.004 0.000 0.338 14 Y C -0.124 175.806 175.900 0.049 0.000 0.961 14 Y CA -0.682 57.471 58.100 0.088 0.000 1.100 14 Y CB 1.922 40.409 38.460 0.045 0.000 1.179 14 Y HN 0.484 nan 8.280 nan 0.000 0.454 15 M N 3.741 123.442 119.600 0.167 0.000 2.204 15 M HA 0.428 4.906 4.480 -0.003 0.000 0.293 15 M C -1.702 174.525 176.300 -0.122 0.000 0.994 15 M CA -0.248 55.058 55.300 0.010 0.000 0.925 15 M CB 1.713 34.303 32.600 -0.016 0.000 1.577 15 M HN 0.833 nan 8.290 nan 0.000 0.439 16 E N 3.177 123.246 120.200 -0.218 0.000 2.256 16 E HA 0.851 5.199 4.350 -0.003 0.000 0.267 16 E C -0.898 175.403 176.600 -0.498 0.000 0.892 16 E CA -0.501 55.665 56.400 -0.391 0.000 0.775 16 E CB 2.559 32.154 29.700 -0.175 0.000 1.207 16 E HN 0.977 nan 8.360 nan 0.000 0.420 17 G N 0.969 109.298 108.800 -0.785 0.000 2.335 17 G HA2 0.308 4.266 3.960 -0.003 0.000 0.291 17 G HA3 0.308 4.266 3.960 -0.003 0.000 0.291 17 G C -1.320 173.413 174.900 -0.277 0.000 1.261 17 G CA -0.452 44.385 45.100 -0.439 0.000 0.871 17 G HN 0.449 nan 8.290 nan 0.000 0.491 18 T N -0.583 114.018 114.554 0.079 0.000 2.956 18 T HA 0.606 4.954 4.350 -0.003 0.000 0.312 18 T C -1.371 173.435 174.700 0.177 0.000 1.151 18 T CA -0.332 61.899 62.100 0.220 0.000 1.024 18 T CB 2.057 71.025 68.868 0.167 0.000 1.140 18 T HN 0.926 nan 8.240 nan 0.000 0.473 19 V N 3.778 123.757 119.914 0.108 0.000 2.488 19 V HA 0.409 4.527 4.120 -0.003 0.000 0.293 19 V C -0.285 175.765 176.094 -0.074 0.000 1.027 19 V CA -1.016 61.162 62.300 -0.203 0.000 0.862 19 V CB 1.350 32.536 31.823 -1.061 0.000 1.008 19 V HN 1.004 nan 8.190 nan 0.000 0.428 20 N N 4.881 123.601 118.700 0.034 0.000 2.688 20 N HA -0.204 4.534 4.740 -0.003 0.000 0.258 20 N C 0.836 176.418 175.510 0.120 0.000 1.016 20 N CA 1.124 54.228 53.050 0.090 0.000 0.747 20 N CB -0.932 37.602 38.487 0.079 0.000 0.895 20 N HN 0.859 nan 8.380 nan 0.000 0.543 21 N N -1.815 116.959 118.700 0.123 0.000 2.900 21 N HA -0.300 4.438 4.740 -0.003 0.000 0.240 21 N C -0.364 175.260 175.510 0.190 0.000 0.953 21 N CA 1.553 54.684 53.050 0.134 0.000 0.950 21 N CB -0.971 37.579 38.487 0.105 0.000 1.102 21 N HN 0.852 nan 8.380 nan 0.000 0.593 22 H N 0.496 119.664 119.070 0.163 0.000 2.519 22 H HA 0.299 4.853 4.556 -0.004 0.000 0.316 22 H C -0.117 175.425 175.328 0.357 0.000 1.065 22 H CA -0.432 55.760 56.048 0.240 0.000 1.264 22 H CB 0.527 30.449 29.762 0.267 0.000 1.413 22 H HN 0.148 nan 8.280 nan 0.000 0.465 23 H N 6.215 125.227 119.070 -0.096 0.000 2.472 23 H HA 0.320 4.874 4.556 -0.004 0.000 0.335 23 H C -1.103 174.316 175.328 0.152 0.000 1.136 23 H CA -0.342 55.743 56.048 0.062 0.000 1.264 23 H CB 0.698 30.434 29.762 -0.044 0.000 1.486 23 H HN 0.664 nan 8.280 nan 0.000 0.517 24 F N 0.868 120.532 119.950 -0.477 0.000 2.741 24 F HA 0.606 5.130 4.527 -0.004 0.000 0.313 24 F C -1.866 173.772 175.800 -0.270 0.000 1.153 24 F CA -1.109 56.796 58.000 -0.159 0.000 0.931 24 F CB 1.450 40.533 39.000 0.139 0.000 1.335 24 F HN 0.332 nan 8.300 nan 0.000 0.460 25 K N 0.948 121.332 120.400 -0.026 0.000 2.477 25 K HA 0.803 5.121 4.320 -0.003 0.000 0.255 25 K C -2.006 174.723 176.600 0.214 0.000 0.952 25 K CA -0.666 55.583 56.287 -0.064 0.000 0.826 25 K CB 2.449 34.946 32.500 -0.004 0.000 1.331 25 K HN 0.871 nan 8.250 nan 0.000 0.437 26 C N 1.046 120.478 119.300 0.220 0.000 2.783 26 C HA 0.681 5.138 4.460 -0.003 0.000 0.312 26 C C -0.648 174.514 174.990 0.287 0.000 1.182 26 C CA -0.683 58.541 59.018 0.344 0.000 1.432 26 C CB 1.700 29.782 27.740 0.571 0.000 1.933 26 C HN 0.925 nan 8.230 nan 0.000 0.473 27 T N -0.276 114.423 114.554 0.241 0.000 2.906 27 T HA 0.917 5.265 4.350 -0.003 0.000 0.295 27 T C -0.682 174.078 174.700 0.100 0.000 1.061 27 T CA -0.428 61.756 62.100 0.140 0.000 1.000 27 T CB 1.774 70.708 68.868 0.111 0.000 1.103 27 T HN 1.196 nan 8.240 nan 0.000 0.486 28 S N 0.736 116.447 115.700 0.018 0.000 2.537 28 S HA 0.685 5.153 4.470 -0.003 0.000 0.270 28 S C -1.554 173.009 174.600 -0.061 0.000 1.142 28 S CA -0.974 57.215 58.200 -0.018 0.000 0.870 28 S CB 2.081 65.266 63.200 -0.026 0.000 1.112 28 S HN 0.818 nan 8.310 nan 0.000 0.466 29 E N 0.625 120.796 120.200 -0.049 0.000 2.263 29 E HA 0.852 5.200 4.350 -0.003 0.000 0.264 29 E C 0.141 176.718 176.600 -0.038 0.000 0.923 29 E CA -0.974 55.404 56.400 -0.036 0.000 0.802 29 E CB 1.840 31.541 29.700 0.003 0.000 1.228 29 E HN 1.118 nan 8.360 nan 0.000 0.417 30 G N 0.364 109.148 108.800 -0.027 0.000 2.430 30 G HA2 0.439 4.397 3.960 -0.003 0.000 0.300 30 G HA3 0.439 4.397 3.960 -0.003 0.000 0.300 30 G C -1.584 173.247 174.900 -0.115 0.000 1.330 30 G CA -0.695 44.364 45.100 -0.068 0.000 0.813 30 G HN 0.480 nan 8.290 nan 0.000 0.487 31 E N -0.898 119.170 120.200 -0.219 0.000 2.430 31 E HA 0.766 5.114 4.350 -0.003 0.000 0.279 31 E C -0.341 176.066 176.600 -0.322 0.000 1.003 31 E CA -0.471 55.722 56.400 -0.345 0.000 0.801 31 E CB 1.664 31.036 29.700 -0.547 0.000 1.313 31 E HN 1.879 nan 8.360 nan 0.000 0.459 32 G N 0.375 109.041 108.800 -0.223 0.000 2.550 32 G HA2 0.472 4.430 3.960 -0.003 0.000 0.293 32 G HA3 0.472 4.430 3.960 -0.003 0.000 0.293 32 G C -1.598 173.443 174.900 0.234 0.000 1.402 32 G CA -0.969 44.063 45.100 -0.114 0.000 0.784 32 G HN 0.288 nan 8.290 nan 0.000 0.482 33 K N 1.467 122.027 120.400 0.266 0.000 2.414 33 K HA 0.314 4.632 4.320 -0.003 0.000 0.251 33 K C -1.959 174.832 176.600 0.318 0.000 1.037 33 K CA -1.669 54.783 56.287 0.275 0.000 0.980 33 K CB 2.676 35.285 32.500 0.182 0.000 1.280 33 K HN 0.045 nan 8.250 nan 0.000 0.451 34 P HA -0.209 nan 4.420 nan 0.000 0.217 34 P C 0.426 177.608 177.300 -0.197 0.000 1.151 34 P CA 1.518 64.502 63.100 -0.194 0.000 0.849 34 P CB 0.092 31.445 31.700 -0.577 0.000 0.787 35 Y N -1.030 119.311 120.300 0.068 0.000 2.397 35 Y HA 0.038 4.586 4.550 -0.003 0.000 0.292 35 Y C 2.351 178.297 175.900 0.077 0.000 1.115 35 Y CA 0.732 58.871 58.100 0.065 0.000 1.208 35 Y CB -0.535 37.951 38.460 0.042 0.000 1.046 35 Y HN -0.001 nan 8.280 nan 0.000 0.552 36 E N -0.637 119.694 120.200 0.219 0.000 2.216 36 E HA 0.029 4.377 4.350 -0.003 0.000 0.192 36 E C 1.322 177.994 176.600 0.120 0.000 0.988 36 E CA 0.759 57.250 56.400 0.152 0.000 0.834 36 E CB -0.093 29.690 29.700 0.138 0.000 0.772 36 E HN 0.521 nan 8.360 nan 0.000 0.479 37 G N 2.026 110.904 108.800 0.131 0.000 2.140 37 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.211 37 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.211 37 G C 0.222 175.173 174.900 0.084 0.000 1.013 37 G CA 0.406 45.570 45.100 0.106 0.000 0.705 37 G HN 0.310 nan 8.290 nan 0.000 0.508 38 T N -2.263 112.352 114.554 0.103 0.000 2.887 38 T HA 0.811 5.159 4.350 -0.003 0.000 0.288 38 T C -0.591 174.069 174.700 -0.066 0.000 1.021 38 T CA 0.129 62.236 62.100 0.011 0.000 1.000 38 T CB 2.475 71.418 68.868 0.124 0.000 1.034 38 T HN 1.267 nan 8.240 nan 0.000 0.467 39 Q N 0.282 119.914 119.800 -0.279 0.000 2.472 39 Q HA 0.689 5.027 4.340 -0.003 0.000 0.281 39 Q C -1.623 174.207 176.000 -0.284 0.000 0.997 39 Q CA -1.082 54.484 55.803 -0.396 0.000 0.828 39 Q CB 1.832 30.142 28.738 -0.713 0.000 1.443 39 Q HN 0.589 nan 8.270 nan 0.000 0.390 40 T N 1.481 115.922 114.554 -0.189 0.000 2.900 40 T HA 0.724 5.072 4.350 -0.003 0.000 0.295 40 T C -1.156 173.473 174.700 -0.119 0.000 1.044 40 T CA -0.598 61.465 62.100 -0.063 0.000 0.995 40 T CB 1.436 70.323 68.868 0.031 0.000 1.072 40 T HN 0.597 nan 8.240 nan 0.000 0.473 41 M N 1.860 121.401 119.600 -0.098 0.000 2.446 41 M HA 0.496 4.974 4.480 -0.003 0.000 0.294 41 M C -1.174 175.022 176.300 -0.173 0.000 1.158 41 M CA -0.581 54.648 55.300 -0.117 0.000 0.899 41 M CB 2.483 35.028 32.600 -0.092 0.000 1.687 41 M HN 0.364 nan 8.290 nan 0.000 0.455 42 R N 3.703 124.100 120.500 -0.170 0.000 2.246 42 R HA 0.644 4.982 4.340 -0.003 0.000 0.332 42 R C -1.407 174.703 176.300 -0.318 0.000 0.974 42 R CA -0.324 55.620 56.100 -0.261 0.000 0.837 42 R CB 0.838 31.096 30.300 -0.070 0.000 1.145 42 R HN 0.563 nan 8.270 nan 0.000 0.467 43 I N 2.741 122.987 120.570 -0.540 0.000 2.404 43 I HA 0.332 4.500 4.170 -0.003 0.000 0.293 43 I C -0.176 175.749 176.117 -0.320 0.000 0.992 43 I CA -0.625 60.434 61.300 -0.403 0.000 1.149 43 I CB 1.758 39.425 38.000 -0.555 0.000 1.315 43 I HN 0.271 nan 8.210 nan 0.000 0.446 44 K N 4.780 125.156 120.400 -0.039 0.000 2.270 44 K HA 0.601 4.919 4.320 -0.003 0.000 0.255 44 K C -1.134 175.566 176.600 0.167 0.000 0.936 44 K CA -0.801 55.540 56.287 0.090 0.000 0.809 44 K CB 2.525 35.113 32.500 0.147 0.000 1.131 44 K HN 0.260 nan 8.250 nan 0.000 0.427 45 V N 3.820 123.843 119.914 0.181 0.000 2.461 45 V HA 0.038 4.156 4.120 -0.003 0.000 0.275 45 V C 0.918 177.128 176.094 0.194 0.000 1.047 45 V CA -0.160 62.284 62.300 0.241 0.000 0.955 45 V CB 1.072 33.027 31.823 0.220 0.000 0.988 45 V HN 0.762 nan 8.190 nan 0.000 0.471 46 V N 0.892 120.927 119.914 0.203 0.000 3.604 46 V HA 0.497 4.615 4.120 -0.003 0.000 0.277 46 V C 0.471 176.654 176.094 0.148 0.000 1.399 46 V CA 0.291 62.685 62.300 0.158 0.000 1.034 46 V CB 0.172 32.083 31.823 0.146 0.000 0.824 46 V HN 0.763 nan 8.190 nan 0.000 0.439 47 E N -0.033 120.272 120.200 0.175 0.000 2.416 47 E HA 0.546 4.894 4.350 -0.003 0.000 0.273 47 E C 0.777 177.517 176.600 0.233 0.000 0.935 47 E CA -0.320 56.184 56.400 0.173 0.000 0.784 47 E CB 2.032 31.832 29.700 0.166 0.000 1.301 47 E HN 0.332 nan 8.360 nan 0.000 0.454 48 G N 1.081 110.013 108.800 0.220 0.000 2.205 48 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.269 48 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.269 48 G C 0.600 175.725 174.900 0.374 0.000 0.977 48 G CA 0.388 45.673 45.100 0.308 0.000 0.652 48 G HN 0.682 nan 8.290 nan 0.000 0.539 49 G N 0.534 109.470 108.800 0.226 0.000 2.432 49 G HA2 0.491 4.449 3.960 -0.003 0.000 0.239 49 G HA3 0.491 4.449 3.960 -0.003 0.000 0.239 49 G C -1.415 173.549 174.900 0.106 0.000 1.291 49 G CA -0.054 45.124 45.100 0.130 0.000 0.863 49 G HN 0.352 nan 8.290 nan 0.000 0.560 50 P HA 0.283 nan 4.420 nan 0.000 0.278 50 P C -0.133 177.085 177.300 -0.137 0.000 1.238 50 P CA -0.522 62.557 63.100 -0.036 0.000 0.794 50 P CB 0.934 32.603 31.700 -0.051 0.000 0.955 51 L N 4.612 125.660 121.223 -0.292 0.000 2.380 51 L HA 0.234 4.572 4.340 -0.003 0.000 0.273 51 L C -1.166 175.321 176.870 -0.638 0.000 1.138 51 L CA -1.421 53.020 54.840 -0.666 0.000 0.832 51 L CB 0.606 42.023 42.059 -1.070 0.000 1.124 51 L HN 0.344 nan 8.230 nan 0.000 0.454 52 P HA -0.013 nan 4.420 nan 0.000 0.245 52 P C -0.534 176.673 177.300 -0.154 0.000 1.212 52 P CA 0.519 63.443 63.100 -0.293 0.000 0.774 52 P CB -0.183 31.404 31.700 -0.189 0.000 0.999 53 F N -2.010 117.774 119.950 -0.278 0.000 2.577 53 F HA 0.814 5.339 4.527 -0.002 0.000 0.318 53 F C -0.096 175.577 175.800 -0.212 0.000 1.065 53 F CA -2.379 55.458 58.000 -0.271 0.000 0.929 53 F CB 0.436 39.204 39.000 -0.388 0.000 1.237 53 F HN -0.219 nan 8.300 nan 0.000 0.468 54 A N 1.993 124.794 122.820 -0.031 0.000 2.584 54 A HA 0.031 4.349 4.320 -0.003 0.000 0.239 54 A C 0.580 178.191 177.584 0.046 0.000 1.043 54 A CA -0.013 52.010 52.037 -0.023 0.000 0.756 54 A CB -0.569 18.412 19.000 -0.031 0.000 0.963 54 A HN 0.982 nan 8.150 nan 0.000 0.511 55 F N 1.500 121.393 119.950 -0.095 0.000 2.234 55 F HA -0.136 4.390 4.527 -0.002 0.000 0.299 55 F C 1.676 177.569 175.800 0.154 0.000 1.087 55 F CA 2.063 60.054 58.000 -0.015 0.000 1.340 55 F CB 0.072 39.043 39.000 -0.049 0.000 1.031 55 F HN 0.736 nan 8.300 nan 0.000 0.500 56 D N 0.992 121.588 120.400 0.328 0.000 2.218 56 D HA -0.274 4.364 4.640 -0.003 0.000 0.194 56 D C 2.162 178.820 176.300 0.597 0.000 1.007 56 D CA 2.095 56.327 54.000 0.387 0.000 0.879 56 D CB -0.613 40.187 40.800 -0.002 0.000 0.918 56 D HN 0.595 nan 8.370 nan 0.000 0.449 57 I N -2.464 118.325 120.570 0.365 0.000 3.176 57 I HA -0.048 4.120 4.170 -0.003 0.000 0.275 57 I C 1.634 177.908 176.117 0.261 0.000 1.298 57 I CA 0.693 62.248 61.300 0.424 0.000 1.445 57 I CB -0.129 37.932 38.000 0.103 0.000 1.075 57 I HN -0.086 nan 8.210 nan 0.000 0.482 58 L N 0.618 121.911 121.223 0.117 0.000 2.638 58 L HA 0.347 4.685 4.340 -0.003 0.000 0.232 58 L C 2.758 179.701 176.870 0.121 0.000 1.099 58 L CA 0.515 55.344 54.840 -0.018 0.000 0.883 58 L CB -0.125 41.753 42.059 -0.300 0.000 1.136 58 L HN 0.280 nan 8.230 nan 0.000 0.492 59 A N 0.726 123.721 122.820 0.292 0.000 1.902 59 A HA -0.213 4.105 4.320 -0.003 0.000 0.217 59 A C 2.268 179.992 177.584 0.232 0.000 1.181 59 A CA 2.323 54.607 52.037 0.411 0.000 0.623 59 A CB -0.840 18.445 19.000 0.476 0.000 0.818 59 A HN 0.456 nan 8.150 nan 0.000 0.443 60 T N -3.276 111.287 114.554 0.016 0.000 3.160 60 T HA 0.091 4.438 4.350 -0.003 0.000 0.257 60 T C 1.395 176.057 174.700 -0.062 0.000 1.147 60 T CA 1.250 63.279 62.100 -0.118 0.000 1.064 60 T CB -0.074 68.617 68.868 -0.295 0.000 0.949 60 T HN 0.233 nan 8.240 nan 0.000 0.526 61 S N -0.118 115.617 115.700 0.057 0.000 2.503 61 S HA 0.376 4.844 4.470 -0.003 0.000 0.215 61 S C 0.275 174.957 174.600 0.137 0.000 1.003 61 S CA -0.543 57.762 58.200 0.174 0.000 0.910 61 S CB -0.126 63.103 63.200 0.049 0.000 0.790 61 S HN 0.515 nan 8.310 nan 0.000 0.514 67 K N 0.552 120.969 120.400 0.028 0.000 2.432 67 K HA 0.061 4.379 4.320 -0.003 0.000 0.196 67 K C 1.579 178.070 176.600 -0.182 0.000 1.038 67 K CA 0.888 56.964 56.287 -0.352 0.000 0.986 67 K CB -0.450 31.309 32.500 -1.235 0.000 0.782 67 K HN 0.535 nan 8.250 nan 0.000 0.485 68 T N 0.944 115.578 114.554 0.133 0.000 2.881 68 T HA -0.066 4.282 4.350 -0.003 0.000 0.270 68 T C 0.719 175.273 174.700 -0.244 0.000 1.068 68 T CA 0.895 63.003 62.100 0.013 0.000 1.131 68 T CB -0.203 68.661 68.868 -0.006 0.000 0.871 68 T HN 0.101 nan 8.240 nan 0.000 0.479 69 F N 1.314 121.288 119.950 0.040 0.000 2.980 69 F HA 0.448 4.973 4.527 -0.004 0.000 0.299 69 F C 0.170 175.960 175.800 -0.017 0.000 1.211 69 F CA -0.672 57.327 58.000 -0.003 0.000 1.328 69 F CB -0.509 38.496 39.000 0.008 0.000 1.154 69 F HN 0.034 nan 8.300 nan 0.000 0.528 70 I N 0.823 121.458 120.570 0.108 0.000 2.378 70 I HA 0.172 4.340 4.170 -0.003 0.000 0.291 70 I C 0.074 176.261 176.117 0.116 0.000 0.992 70 I CA -0.976 60.374 61.300 0.083 0.000 1.154 70 I CB 1.235 39.279 38.000 0.072 0.000 1.315 70 I HN 0.008 nan 8.210 nan 0.000 0.448 71 N N 5.487 124.211 118.700 0.041 0.000 2.406 71 N HA -0.003 4.735 4.740 -0.003 0.000 0.269 71 N C -0.411 175.087 175.510 -0.020 0.000 1.210 71 N CA 0.069 53.154 53.050 0.058 0.000 0.966 71 N CB -0.020 38.501 38.487 0.057 0.000 1.293 71 N HN 0.369 nan 8.380 nan 0.000 0.491 72 H N 1.673 120.744 119.070 0.003 0.000 3.045 72 H HA 0.075 4.629 4.556 -0.004 0.000 0.254 72 H C 1.512 176.827 175.328 -0.021 0.000 1.747 72 H CA 0.030 56.050 56.048 -0.046 0.000 1.444 72 H CB 0.135 29.843 29.762 -0.089 0.000 1.778 72 H HN 0.572 nan 8.280 nan 0.000 0.544 73 T N 0.124 114.694 114.554 0.028 0.000 2.520 73 T HA -0.245 4.103 4.350 -0.003 0.000 0.258 73 T C 1.210 175.939 174.700 0.047 0.000 1.125 73 T CA 0.881 63.008 62.100 0.045 0.000 1.206 73 T CB -0.229 68.656 68.868 0.027 0.000 0.864 73 T HN 0.660 nan 8.240 nan 0.000 0.400 74 Q N 2.173 121.991 119.800 0.031 0.000 3.006 74 Q HA 0.509 4.847 4.340 -0.003 0.000 0.260 74 Q C 0.692 176.751 176.000 0.099 0.000 1.356 74 Q CA -0.307 55.537 55.803 0.068 0.000 1.070 74 Q CB -0.494 28.300 28.738 0.094 0.000 1.507 74 Q HN 0.756 nan 8.270 nan 0.000 0.568 75 G N 2.767 111.615 108.800 0.080 0.000 2.386 75 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.295 75 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.295 75 G C -0.327 174.656 174.900 0.137 0.000 0.979 75 G CA 0.131 45.289 45.100 0.097 0.000 1.193 75 G HN 0.681 nan 8.290 nan 0.000 0.508 76 I N 1.015 121.579 120.570 -0.010 0.000 2.382 76 I HA 0.296 4.463 4.170 -0.003 0.000 0.286 76 I C -1.958 174.081 176.117 -0.130 0.000 1.002 76 I CA -2.566 58.625 61.300 -0.181 0.000 1.135 76 I CB 2.004 39.660 38.000 -0.574 0.000 1.288 76 I HN -0.083 nan 8.210 nan 0.000 0.448 77 P HA -0.103 nan 4.420 nan 0.000 0.263 77 P C -0.595 176.544 177.300 -0.268 0.000 1.175 77 P CA 0.145 63.168 63.100 -0.128 0.000 0.761 77 P CB 0.433 32.087 31.700 -0.078 0.000 0.794 78 D N 2.905 123.110 120.400 -0.325 0.000 2.494 78 D HA 0.040 4.678 4.640 -0.003 0.000 0.217 78 D C 0.866 176.934 176.300 -0.387 0.000 1.153 78 D CA -0.430 53.207 54.000 -0.605 0.000 0.954 78 D CB -0.297 40.207 40.800 -0.494 0.000 1.034 78 D HN 0.219 nan 8.370 nan 0.000 0.518 79 F N 3.118 122.714 119.950 -0.591 0.000 2.147 79 F HA -0.263 4.263 4.527 -0.001 0.000 0.301 79 F C 1.033 176.415 175.800 -0.696 0.000 1.084 79 F CA 1.733 59.338 58.000 -0.659 0.000 1.268 79 F CB -0.106 38.361 39.000 -0.889 0.000 1.009 79 F HN 0.279 nan 8.300 nan 0.000 0.486 80 F N 0.247 120.022 119.950 -0.293 0.000 2.219 80 F HA 0.017 4.542 4.527 -0.005 0.000 0.294 80 F C 2.306 178.054 175.800 -0.087 0.000 1.086 80 F CA 1.008 58.750 58.000 -0.429 0.000 1.330 80 F CB -0.744 37.999 39.000 -0.427 0.000 1.047 80 F HN -0.269 nan 8.300 nan 0.000 0.495 81 K N 0.320 120.774 120.400 0.090 0.000 2.097 81 K HA -0.175 4.143 4.320 -0.003 0.000 0.205 81 K C 1.938 178.628 176.600 0.151 0.000 1.050 81 K CA 1.296 57.683 56.287 0.167 0.000 0.938 81 K CB -0.323 32.159 32.500 -0.030 0.000 0.718 81 K HN 0.361 nan 8.250 nan 0.000 0.442 82 Q N 0.150 119.917 119.800 -0.054 0.000 2.291 82 Q HA -0.052 4.286 4.340 -0.003 0.000 0.205 82 Q C 1.808 177.731 176.000 -0.128 0.000 0.970 82 Q CA 0.925 56.673 55.803 -0.092 0.000 0.876 82 Q CB 0.138 28.771 28.738 -0.176 0.000 0.935 82 Q HN 0.155 nan 8.270 nan 0.000 0.455 83 S N 0.056 115.617 115.700 -0.233 0.000 2.474 83 S HA -0.024 4.444 4.470 -0.003 0.000 0.235 83 S C 0.112 174.559 174.600 -0.255 0.000 0.997 83 S CA 0.467 58.478 58.200 -0.315 0.000 0.949 83 S CB -0.020 62.961 63.200 -0.364 0.000 0.766 83 S HN 0.192 nan 8.310 nan 0.000 0.517 84 F N 2.009 121.971 119.950 0.020 0.000 2.410 84 F HA 0.284 4.809 4.527 -0.003 0.000 0.348 84 F C -1.439 174.364 175.800 0.006 0.000 1.106 84 F CA -2.013 56.005 58.000 0.030 0.000 1.163 84 F CB 1.049 40.075 39.000 0.044 0.000 1.129 84 F HN -0.051 nan 8.300 nan 0.000 0.516 85 P HA 0.085 nan 4.420 nan 0.000 0.264 85 P C 0.521 177.902 177.300 0.135 0.000 1.259 85 P CA 0.434 63.667 63.100 0.222 0.000 0.841 85 P CB 0.461 32.236 31.700 0.124 0.000 1.232 86 E N 0.583 120.795 120.200 0.019 0.000 2.150 86 E HA 0.154 4.502 4.350 -0.003 0.000 0.193 86 E C 1.384 177.918 176.600 -0.111 0.000 0.985 86 E CA 1.187 57.566 56.400 -0.036 0.000 0.814 86 E CB -0.707 28.962 29.700 -0.052 0.000 0.752 86 E HN 0.263 nan 8.360 nan 0.000 0.466 87 G N -0.366 108.248 108.800 -0.311 0.000 2.681 87 G HA2 -0.082 3.876 3.960 -0.003 0.000 0.220 87 G HA3 -0.082 3.876 3.960 -0.003 0.000 0.220 87 G C -0.326 174.413 174.900 -0.268 0.000 1.353 87 G CA -0.370 44.403 45.100 -0.544 0.000 0.872 87 G HN 0.371 nan 8.290 nan 0.000 0.557 88 F N -2.686 117.136 119.950 -0.214 0.000 2.789 88 F HA 0.912 5.437 4.527 -0.004 0.000 0.319 88 F C 0.078 175.912 175.800 0.056 0.000 1.168 88 F CA -0.244 57.727 58.000 -0.048 0.000 0.934 88 F CB 1.249 40.267 39.000 0.030 0.000 1.375 88 F HN 1.335 nan 8.300 nan 0.000 0.480 89 T N -1.682 113.110 114.554 0.396 0.000 2.887 89 T HA 0.737 5.085 4.350 -0.003 0.000 0.292 89 T C -1.563 173.445 174.700 0.513 0.000 1.087 89 T CA -0.672 61.554 62.100 0.210 0.000 1.009 89 T CB 2.325 71.229 68.868 0.061 0.000 1.203 89 T HN 1.298 nan 8.240 nan 0.000 0.518 90 W N 0.628 122.052 121.300 0.206 0.000 3.107 90 W HA 0.732 5.389 4.660 -0.006 0.000 0.331 90 W C -1.371 175.117 176.519 -0.051 0.000 1.204 90 W CA -1.023 56.368 57.345 0.076 0.000 1.184 90 W CB 1.217 30.740 29.460 0.105 0.000 1.421 90 W HN 1.061 nan 8.180 nan 0.000 0.544 91 E N 2.154 122.511 120.200 0.262 0.000 2.317 91 E HA 0.776 5.124 4.350 -0.003 0.000 0.270 91 E C -1.610 175.102 176.600 0.187 0.000 0.885 91 E CA -1.180 55.325 56.400 0.174 0.000 0.760 91 E CB 3.532 33.251 29.700 0.031 0.000 1.227 91 E HN 0.558 nan 8.360 nan 0.000 0.434 92 R N 1.533 122.154 120.500 0.201 0.000 2.626 92 R HA 0.477 4.815 4.340 -0.003 0.000 0.274 92 R C -2.143 174.200 176.300 0.072 0.000 1.031 92 R CA -0.818 55.344 56.100 0.103 0.000 0.898 92 R CB 2.558 32.931 30.300 0.122 0.000 1.222 92 R HN 0.448 nan 8.270 nan 0.000 0.455 93 V N 3.518 123.444 119.914 0.019 0.000 2.409 93 V HA 0.556 4.674 4.120 -0.003 0.000 0.291 93 V C -1.137 174.958 176.094 0.001 0.000 1.020 93 V CA -0.081 62.233 62.300 0.023 0.000 0.848 93 V CB 1.997 33.826 31.823 0.010 0.000 0.990 93 V HN 0.869 nan 8.190 nan 0.000 0.430 94 T N 5.041 119.615 114.554 0.033 0.000 2.779 94 T HA 0.474 4.822 4.350 -0.003 0.000 0.280 94 T C -0.234 174.474 174.700 0.013 0.000 0.987 94 T CA -0.250 61.844 62.100 -0.010 0.000 0.966 94 T CB 1.163 70.047 68.868 0.026 0.000 0.933 94 T HN 0.768 nan 8.240 nan 0.000 0.442 95 T N 3.820 118.328 114.554 -0.077 0.000 2.788 95 T HA 0.404 4.752 4.350 -0.003 0.000 0.296 95 T C -0.616 174.028 174.700 -0.094 0.000 1.009 95 T CA -0.511 61.566 62.100 -0.039 0.000 0.949 95 T CB 0.115 68.961 68.868 -0.037 0.000 0.946 95 T HN 0.377 nan 8.240 nan 0.000 0.453 96 Y N 1.567 121.853 120.300 -0.024 0.000 2.309 96 Y HA 0.187 4.735 4.550 -0.003 0.000 0.327 96 Y C 1.811 177.707 175.900 -0.006 0.000 1.172 96 Y CA -0.563 57.553 58.100 0.026 0.000 1.280 96 Y CB 0.760 39.251 38.460 0.053 0.000 1.234 96 Y HN 0.691 nan 8.280 nan 0.000 0.512 97 E N 0.706 120.990 120.200 0.140 0.000 2.274 97 E HA -0.172 4.175 4.350 -0.003 0.000 0.194 97 E C 1.098 177.743 176.600 0.074 0.000 0.996 97 E CA 1.110 57.557 56.400 0.078 0.000 0.840 97 E CB 0.099 29.837 29.700 0.062 0.000 0.772 97 E HN 0.755 nan 8.360 nan 0.000 0.491 98 D N -0.768 119.695 120.400 0.106 0.000 2.269 98 D HA -0.065 4.573 4.640 -0.003 0.000 0.208 98 D C 1.423 177.734 176.300 0.018 0.000 0.963 98 D CA 1.282 55.322 54.000 0.066 0.000 0.864 98 D CB 0.277 41.127 40.800 0.084 0.000 0.936 98 D HN 0.248 nan 8.370 nan 0.000 0.505 99 G N -0.906 107.888 108.800 -0.011 0.000 3.110 99 G HA2 -0.029 3.929 3.960 -0.003 0.000 0.205 99 G HA3 -0.029 3.929 3.960 -0.003 0.000 0.205 99 G C 0.690 175.441 174.900 -0.247 0.000 1.019 99 G CA -0.053 44.993 45.100 -0.090 0.000 0.826 99 G HN 0.644 nan 8.290 nan 0.000 0.481 100 G N 0.259 108.765 108.800 -0.489 0.000 2.380 100 G HA2 0.515 4.473 3.960 -0.003 0.000 0.242 100 G HA3 0.515 4.473 3.960 -0.003 0.000 0.242 100 G C -0.331 174.142 174.900 -0.711 0.000 1.298 100 G CA 0.544 44.816 45.100 -1.380 0.000 0.878 100 G HN 0.974 nan 8.290 nan 0.000 0.542 101 V N 3.500 123.061 119.914 -0.588 0.000 2.444 101 V HA 0.397 4.515 4.120 -0.003 0.000 0.294 101 V C -0.148 175.981 176.094 0.059 0.000 1.022 101 V CA -0.652 61.573 62.300 -0.124 0.000 0.850 101 V CB 1.621 33.401 31.823 -0.071 0.000 0.992 101 V HN 0.669 nan 8.190 nan 0.000 0.426 102 L N 5.610 126.976 121.223 0.238 0.000 2.316 102 L HA 0.675 5.013 4.340 -0.003 0.000 0.280 102 L C 0.471 177.442 176.870 0.169 0.000 1.006 102 L CA 0.044 55.049 54.840 0.275 0.000 0.836 102 L CB 1.822 44.119 42.059 0.396 0.000 1.221 102 L HN 0.871 nan 8.230 nan 0.000 0.418 103 T N 2.086 116.710 114.554 0.118 0.000 2.907 103 T HA 0.881 5.229 4.350 -0.003 0.000 0.284 103 T C -0.298 174.456 174.700 0.090 0.000 1.004 103 T CA -0.333 61.821 62.100 0.090 0.000 1.063 103 T CB 1.807 70.707 68.868 0.053 0.000 0.992 103 T HN 0.767 nan 8.240 nan 0.000 0.483 104 A N 2.144 125.025 122.820 0.103 0.000 2.488 104 A HA 0.790 5.108 4.320 -0.003 0.000 0.298 104 A C -0.032 177.533 177.584 -0.032 0.000 1.044 104 A CA -0.753 51.327 52.037 0.072 0.000 0.693 104 A CB 1.596 20.724 19.000 0.213 0.000 1.272 104 A HN 1.438 nan 8.150 nan 0.000 0.402 105 T N -0.379 114.040 114.554 -0.224 0.000 2.893 105 T HA 0.753 5.101 4.350 -0.003 0.000 0.293 105 T C -0.938 173.400 174.700 -0.603 0.000 1.027 105 T CA -0.595 61.284 62.100 -0.369 0.000 0.988 105 T CB 1.909 70.661 68.868 -0.193 0.000 1.043 105 T HN 0.790 nan 8.240 nan 0.000 0.461 106 Q N 1.724 120.997 119.800 -0.880 0.000 2.359 106 Q HA 0.332 4.670 4.340 -0.003 0.000 0.274 106 Q C -2.045 173.603 176.000 -0.587 0.000 1.074 106 Q CA -0.494 54.739 55.803 -0.950 0.000 0.810 106 Q CB 2.662 30.226 28.738 -1.957 0.000 1.342 106 Q HN 0.965 nan 8.270 nan 0.000 0.427 107 D N 1.900 122.089 120.400 -0.352 0.000 2.502 107 D HA 0.390 5.028 4.640 -0.003 0.000 0.249 107 D C -1.273 174.930 176.300 -0.160 0.000 1.092 107 D CA -0.163 53.704 54.000 -0.222 0.000 0.839 107 D CB 1.698 42.422 40.800 -0.126 0.000 1.264 107 D HN 0.369 nan 8.370 nan 0.000 0.511 108 T N 2.400 116.792 114.554 -0.271 0.000 2.809 108 T HA 0.408 4.756 4.350 -0.003 0.000 0.296 108 T C -0.254 174.372 174.700 -0.124 0.000 1.015 108 T CA -0.521 61.460 62.100 -0.198 0.000 0.954 108 T CB 1.010 69.456 68.868 -0.703 0.000 0.950 108 T HN 0.416 nan 8.240 nan 0.000 0.450 109 S N 2.918 118.682 115.700 0.106 0.000 2.671 109 S HA 0.836 5.304 4.470 -0.003 0.000 0.299 109 S C -1.189 173.558 174.600 0.245 0.000 1.116 109 S CA -1.054 57.233 58.200 0.144 0.000 0.912 109 S CB 1.617 64.862 63.200 0.075 0.000 1.130 109 S HN 0.432 nan 8.310 nan 0.000 0.501 110 L N 1.120 122.489 121.223 0.244 0.000 2.319 110 L HA 0.600 4.938 4.340 -0.003 0.000 0.281 110 L C -1.148 175.780 176.870 0.097 0.000 1.005 110 L CA -0.059 54.877 54.840 0.159 0.000 0.828 110 L CB 1.244 43.407 42.059 0.173 0.000 1.227 110 L HN 0.859 nan 8.230 nan 0.000 0.415 111 Q N 3.995 123.833 119.800 0.064 0.000 2.294 111 Q HA 0.412 4.750 4.340 -0.003 0.000 0.264 111 Q C -1.155 174.864 176.000 0.032 0.000 0.992 111 Q CA -0.531 55.302 55.803 0.049 0.000 0.747 111 Q CB 1.637 30.408 28.738 0.054 0.000 1.262 111 Q HN 0.604 nan 8.270 nan 0.000 0.452 112 D N 2.300 122.715 120.400 0.025 0.000 2.705 112 D HA -0.189 4.449 4.640 -0.003 0.000 0.240 112 D C 0.689 176.993 176.300 0.007 0.000 1.137 112 D CA 1.660 55.669 54.000 0.014 0.000 0.677 112 D CB -0.955 39.852 40.800 0.012 0.000 1.049 112 D HN 1.099 nan 8.370 nan 0.000 0.427 113 G N -1.085 107.719 108.800 0.007 0.000 2.168 113 G HA2 -0.358 3.600 3.960 -0.003 0.000 0.263 113 G HA3 -0.358 3.600 3.960 -0.003 0.000 0.263 113 G C 0.493 175.399 174.900 0.012 0.000 0.977 113 G CA 0.528 45.631 45.100 0.005 0.000 0.659 113 G HN 0.767 nan 8.290 nan 0.000 0.533 114 C N 0.623 119.929 119.300 0.009 0.000 2.417 114 C HA 0.737 5.195 4.460 -0.003 0.000 0.324 114 C C 0.782 175.770 174.990 -0.003 0.000 1.240 114 C CA -1.149 57.877 59.018 0.013 0.000 1.632 114 C CB 0.560 28.303 27.740 0.005 0.000 2.241 114 C HN 0.403 nan 8.230 nan 0.000 0.499 115 L N 6.576 127.785 121.223 -0.024 0.000 2.315 115 L HA 0.410 4.748 4.340 -0.003 0.000 0.283 115 L C -0.183 176.580 176.870 -0.177 0.000 1.089 115 L CA 0.033 54.845 54.840 -0.047 0.000 0.833 115 L CB 0.366 42.420 42.059 -0.008 0.000 1.170 115 L HN 0.494 nan 8.230 nan 0.000 0.442 116 I N 4.352 124.905 120.570 -0.028 0.000 2.330 116 I HA 0.259 4.427 4.170 -0.003 0.000 0.289 116 I C -0.513 175.711 176.117 0.178 0.000 1.001 116 I CA -0.527 60.772 61.300 -0.001 0.000 1.193 116 I CB 1.025 39.088 38.000 0.105 0.000 1.345 116 I HN 0.317 nan 8.210 nan 0.000 0.461 117 Y N 4.238 124.580 120.300 0.070 0.000 2.341 117 Y HA 0.384 4.933 4.550 -0.002 0.000 0.337 117 Y C 0.244 176.187 175.900 0.072 0.000 1.014 117 Y CA -1.830 56.300 58.100 0.049 0.000 1.111 117 Y CB 0.974 39.484 38.460 0.083 0.000 1.194 117 Y HN 0.458 nan 8.280 nan 0.000 0.462 118 N N 1.837 120.642 118.700 0.175 0.000 2.479 118 N HA 0.577 5.315 4.740 -0.003 0.000 0.261 118 N C -1.585 173.896 175.510 -0.049 0.000 0.979 118 N CA -0.410 52.705 53.050 0.109 0.000 0.930 118 N CB 1.561 40.086 38.487 0.064 0.000 1.172 118 N HN 0.243 nan 8.380 nan 0.000 0.499 119 V N 1.848 121.732 119.914 -0.050 0.000 2.459 119 V HA 0.498 4.615 4.120 -0.003 0.000 0.295 119 V C -0.169 175.834 176.094 -0.151 0.000 1.029 119 V CA -0.784 61.412 62.300 -0.173 0.000 0.874 119 V CB 1.555 33.273 31.823 -0.176 0.000 0.985 119 V HN 0.471 nan 8.190 nan 0.000 0.438 120 K N 4.844 125.136 120.400 -0.180 0.000 2.323 120 K HA 0.711 5.029 4.320 -0.003 0.000 0.259 120 K C -1.031 175.503 176.600 -0.111 0.000 0.947 120 K CA -0.332 55.873 56.287 -0.138 0.000 0.819 120 K CB 1.766 34.197 32.500 -0.114 0.000 1.109 120 K HN 0.473 nan 8.250 nan 0.000 0.429 121 I N 2.025 122.546 120.570 -0.082 0.000 2.693 121 I HA 0.509 4.677 4.170 -0.003 0.000 0.303 121 I C -0.519 175.611 176.117 0.021 0.000 1.025 121 I CA -0.861 60.438 61.300 -0.001 0.000 1.086 121 I CB 1.930 39.978 38.000 0.080 0.000 1.268 121 I HN 0.588 nan 8.210 nan 0.000 0.440 122 R N 2.095 122.630 120.500 0.058 0.000 2.605 122 R HA 0.533 4.871 4.340 -0.003 0.000 0.291 122 R C -0.883 175.478 176.300 0.101 0.000 1.226 122 R CA -0.301 55.840 56.100 0.068 0.000 0.981 122 R CB 1.573 31.900 30.300 0.045 0.000 1.215 122 R HN 0.920 nan 8.270 nan 0.000 0.428 123 G N 2.916 111.784 108.800 0.113 0.000 2.417 123 G HA2 0.524 4.482 3.960 -0.003 0.000 0.320 123 G HA3 0.524 4.482 3.960 -0.003 0.000 0.320 123 G C -0.670 174.366 174.900 0.227 0.000 1.204 123 G CA -0.389 44.847 45.100 0.228 0.000 0.923 123 G HN 0.448 nan 8.290 nan 0.000 0.466 124 V N 0.694 120.720 119.914 0.186 0.000 3.074 124 V HA 0.779 4.897 4.120 -0.003 0.000 0.314 124 V C 0.561 176.642 176.094 -0.022 0.000 1.117 124 V CA -0.858 61.504 62.300 0.103 0.000 1.014 124 V CB 1.691 33.539 31.823 0.041 0.000 1.057 124 V HN 0.949 nan 8.190 nan 0.000 0.438 125 N N -0.381 118.318 118.700 -0.002 0.000 2.782 125 N HA -0.206 4.532 4.740 -0.003 0.000 0.251 125 N C -0.794 174.619 175.510 -0.162 0.000 1.101 125 N CA 0.974 53.976 53.050 -0.080 0.000 0.764 125 N CB -1.718 36.700 38.487 -0.115 0.000 1.122 125 N HN 0.750 nan 8.380 nan 0.000 0.561 126 F N 0.710 120.633 119.950 -0.044 0.000 2.495 126 F HA 0.295 4.822 4.527 -0.001 0.000 0.365 126 F C -1.316 174.461 175.800 -0.037 0.000 1.090 126 F CA -1.381 56.579 58.000 -0.067 0.000 1.235 126 F CB 0.353 39.278 39.000 -0.125 0.000 1.119 126 F HN -0.004 nan 8.300 nan 0.000 0.562 127 P HA 0.054 nan 4.420 nan 0.000 0.271 127 P C 0.381 177.730 177.300 0.082 0.000 1.220 127 P CA -0.069 63.074 63.100 0.072 0.000 0.768 127 P CB 1.001 32.732 31.700 0.051 0.000 0.848 128 S N 2.309 118.045 115.700 0.061 0.000 2.402 128 S HA -0.162 4.306 4.470 -0.003 0.000 0.229 128 S C 1.256 175.877 174.600 0.036 0.000 1.021 128 S CA 1.061 59.291 58.200 0.050 0.000 0.974 128 S CB -0.834 62.391 63.200 0.042 0.000 0.800 128 S HN 0.575 nan 8.310 nan 0.000 0.484 129 N N 1.933 120.652 118.700 0.032 0.000 2.280 129 N HA 0.177 4.915 4.740 -0.003 0.000 0.192 129 N C 0.580 176.103 175.510 0.021 0.000 1.109 129 N CA 0.351 53.414 53.050 0.022 0.000 0.855 129 N CB -0.298 38.200 38.487 0.018 0.000 0.974 129 N HN 0.436 nan 8.380 nan 0.000 0.482 130 G N 1.215 110.034 108.800 0.033 0.000 2.504 130 G HA2 0.360 4.318 3.960 -0.003 0.000 0.288 130 G HA3 0.360 4.318 3.960 -0.003 0.000 0.288 130 G C -1.655 173.257 174.900 0.020 0.000 1.182 130 G CA -1.211 43.910 45.100 0.035 0.000 0.894 130 G HN -0.069 nan 8.290 nan 0.000 0.521 131 P HA -0.126 nan 4.420 nan 0.000 0.217 131 P C 1.907 179.189 177.300 -0.030 0.000 1.148 131 P CA 0.548 63.641 63.100 -0.013 0.000 0.828 131 P CB 0.170 31.860 31.700 -0.016 0.000 0.783 132 V N -1.372 118.527 119.914 -0.026 0.000 2.379 132 V HA -0.160 3.958 4.120 -0.003 0.000 0.245 132 V C 2.198 178.253 176.094 -0.066 0.000 1.044 132 V CA 1.557 63.807 62.300 -0.083 0.000 1.036 132 V CB -0.870 30.848 31.823 -0.174 0.000 0.664 132 V HN 0.108 nan 8.190 nan 0.000 0.453 133 M N -0.746 118.836 119.600 -0.029 0.000 2.514 133 M HA 0.060 4.538 4.480 -0.003 0.000 0.258 133 M C 1.862 178.154 176.300 -0.013 0.000 1.119 133 M CA 1.047 56.342 55.300 -0.009 0.000 1.111 133 M CB -0.494 32.117 32.600 0.019 0.000 1.390 133 M HN 0.410 nan 8.290 nan 0.000 0.475 134 Q N 0.526 120.316 119.800 -0.017 0.000 2.392 134 Q HA 0.087 4.425 4.340 -0.003 0.000 0.203 134 Q C -0.154 175.824 176.000 -0.037 0.000 0.917 134 Q CA -0.013 55.776 55.803 -0.022 0.000 0.939 134 Q CB 0.492 29.221 28.738 -0.014 0.000 1.063 134 Q HN 0.379 nan 8.270 nan 0.000 0.516 135 K N 1.082 121.454 120.400 -0.047 0.000 3.181 135 K HA -0.117 4.201 4.320 -0.003 0.000 0.269 135 K C -0.511 176.055 176.600 -0.056 0.000 1.097 135 K CA 0.388 56.640 56.287 -0.059 0.000 0.783 135 K CB -0.816 31.642 32.500 -0.070 0.000 1.267 135 K HN 0.111 nan 8.250 nan 0.000 0.484 136 K N 0.877 121.244 120.400 -0.055 0.000 2.981 136 K HA 0.062 4.380 4.320 -0.003 0.000 0.213 136 K C 0.421 176.974 176.600 -0.078 0.000 1.154 136 K CA 0.078 56.330 56.287 -0.058 0.000 1.111 136 K CB 0.991 33.464 32.500 -0.046 0.000 0.975 136 K HN 0.443 nan 8.250 nan 0.000 0.462 137 T N -2.186 112.312 114.554 -0.092 0.000 2.856 137 T HA 0.563 4.910 4.350 -0.003 0.000 0.283 137 T C 0.317 174.940 174.700 -0.128 0.000 1.008 137 T CA -0.770 61.250 62.100 -0.134 0.000 0.997 137 T CB 1.261 70.022 68.868 -0.178 0.000 0.992 137 T HN 0.121 nan 8.240 nan 0.000 0.454 138 L N 2.710 123.843 121.223 -0.151 0.000 3.168 138 L HA 0.564 4.902 4.340 -0.003 0.000 0.277 138 L C 1.196 177.996 176.870 -0.116 0.000 1.308 138 L CA -0.430 54.343 54.840 -0.111 0.000 0.976 138 L CB -0.299 41.706 42.059 -0.091 0.000 1.383 138 L HN 1.302 nan 8.230 nan 0.000 0.572 139 G N -0.468 108.219 108.800 -0.189 0.000 2.760 139 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.246 139 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.246 139 G C -1.210 173.536 174.900 -0.257 0.000 1.359 139 G CA -0.703 44.289 45.100 -0.179 0.000 0.861 139 G HN 0.192 nan 8.290 nan 0.000 0.541 140 W N 0.575 121.936 121.300 0.101 0.000 2.573 140 W HA 0.620 5.277 4.660 -0.004 0.000 0.326 140 W C 0.587 177.164 176.519 0.097 0.000 1.049 140 W CA -0.791 56.618 57.345 0.108 0.000 1.220 140 W CB 1.264 30.779 29.460 0.092 0.000 1.373 140 W HN 0.544 nan 8.180 nan 0.000 0.507 141 E N 1.299 121.715 120.200 0.361 0.000 2.425 141 E HA 0.243 4.591 4.350 -0.003 0.000 0.258 141 E C 0.380 177.094 176.600 0.190 0.000 1.151 141 E CA 0.035 56.572 56.400 0.228 0.000 0.958 141 E CB 0.482 30.268 29.700 0.143 0.000 0.968 141 E HN 0.520 nan 8.360 nan 0.000 0.451 142 A N 1.414 124.301 122.820 0.113 0.000 2.429 142 A HA 0.335 4.653 4.320 -0.003 0.000 0.242 142 A C 0.233 177.842 177.584 0.041 0.000 1.088 142 A CA 0.304 52.383 52.037 0.070 0.000 0.784 142 A CB 0.204 19.233 19.000 0.047 0.000 1.038 142 A HN 0.595 nan 8.150 nan 0.000 0.501 143 S N -0.754 114.950 115.700 0.006 0.000 2.579 143 S HA 0.742 5.210 4.470 -0.003 0.000 0.272 143 S C -0.704 173.879 174.600 -0.029 0.000 1.141 143 S CA -0.543 57.646 58.200 -0.019 0.000 0.843 143 S CB 1.568 64.738 63.200 -0.050 0.000 1.122 143 S HN 0.805 nan 8.310 nan 0.000 0.468 144 T N 1.598 116.136 114.554 -0.026 0.000 2.807 144 T HA 0.531 4.879 4.350 -0.003 0.000 0.279 144 T C -0.895 173.797 174.700 -0.013 0.000 0.993 144 T CA -0.506 61.587 62.100 -0.012 0.000 0.970 144 T CB 1.373 70.242 68.868 0.003 0.000 0.950 144 T HN 0.726 nan 8.240 nan 0.000 0.441 145 E N 3.383 123.567 120.200 -0.026 0.000 2.191 145 E HA 0.488 4.836 4.350 -0.003 0.000 0.278 145 E C -0.906 175.671 176.600 -0.038 0.000 0.972 145 E CA -0.670 55.699 56.400 -0.052 0.000 0.804 145 E CB 1.204 30.834 29.700 -0.116 0.000 1.110 145 E HN 0.549 nan 8.360 nan 0.000 0.394 146 M N 5.623 125.208 119.600 -0.024 0.000 2.238 146 M HA 0.359 4.837 4.480 -0.003 0.000 0.350 146 M C -1.889 174.293 176.300 -0.196 0.000 1.138 146 M CA -0.668 54.562 55.300 -0.117 0.000 1.040 146 M CB 0.621 33.261 32.600 0.067 0.000 1.639 146 M HN 0.497 nan 8.290 nan 0.000 0.451 147 L N 6.287 127.236 121.223 -0.456 0.000 2.365 147 L HA 0.634 4.971 4.340 -0.003 0.000 0.273 147 L C -1.340 175.373 176.870 -0.262 0.000 1.000 147 L CA -0.605 53.962 54.840 -0.454 0.000 0.819 147 L CB 1.941 43.529 42.059 -0.785 0.000 1.284 147 L HN 0.677 nan 8.230 nan 0.000 0.418 148 Y N 1.443 121.605 120.300 -0.230 0.000 2.562 148 Y HA 0.808 5.355 4.550 -0.005 0.000 0.345 148 Y C -2.950 172.881 175.900 -0.115 0.000 1.045 148 Y CA -3.375 54.641 58.100 -0.140 0.000 1.028 148 Y CB 0.665 39.060 38.460 -0.108 0.000 1.297 148 Y HN 0.295 nan 8.280 nan 0.000 0.463 149 P HA 0.447 nan 4.420 nan 0.000 0.272 149 P C -0.940 176.354 177.300 -0.010 0.000 1.223 149 P CA 0.166 63.231 63.100 -0.058 0.000 0.784 149 P CB 1.343 33.049 31.700 0.010 0.000 0.923 150 A N 1.679 124.464 122.820 -0.059 0.000 2.562 150 A HA 0.373 4.691 4.320 -0.003 0.000 0.305 150 A C -0.248 177.323 177.584 -0.022 0.000 1.059 150 A CA -0.508 51.524 52.037 -0.008 0.000 0.835 150 A CB 0.128 19.135 19.000 0.012 0.000 1.299 150 A HN 0.554 nan 8.150 nan 0.000 0.392 151 D N 1.228 121.632 120.400 0.006 0.000 2.983 151 D HA -0.210 4.428 4.640 -0.003 0.000 0.225 151 D C 1.132 177.446 176.300 0.023 0.000 1.174 151 D CA 2.864 56.872 54.000 0.013 0.000 0.831 151 D CB -1.349 39.458 40.800 0.011 0.000 1.104 151 D HN 2.449 nan 8.370 nan 0.000 0.421 152 G N -1.162 107.653 108.800 0.024 0.000 2.143 152 G HA2 -0.077 3.881 3.960 -0.003 0.000 0.248 152 G HA3 -0.077 3.881 3.960 -0.003 0.000 0.248 152 G C 0.590 175.551 174.900 0.103 0.000 0.991 152 G CA 0.790 45.922 45.100 0.054 0.000 0.689 152 G HN 1.010 nan 8.290 nan 0.000 0.522 153 G N -1.432 107.382 108.800 0.022 0.000 3.166 153 G HA2 0.800 4.758 3.960 -0.003 0.000 0.267 153 G HA3 0.800 4.758 3.960 -0.003 0.000 0.267 153 G C -0.865 173.825 174.900 -0.351 0.000 1.256 153 G CA -0.897 44.167 45.100 -0.060 0.000 0.859 153 G HN 0.712 nan 8.290 nan 0.000 0.590 154 L N -0.062 120.861 121.223 -0.500 0.000 2.370 154 L HA 0.570 4.908 4.340 -0.003 0.000 0.266 154 L C -0.644 176.053 176.870 -0.287 0.000 1.002 154 L CA -0.699 53.849 54.840 -0.487 0.000 0.818 154 L CB 2.608 44.238 42.059 -0.716 0.000 1.325 154 L HN 0.485 nan 8.230 nan 0.000 0.418 155 E N 0.345 120.219 120.200 -0.543 0.000 2.212 155 E HA 0.631 4.979 4.350 -0.003 0.000 0.268 155 E C -0.590 175.701 176.600 -0.515 0.000 0.902 155 E CA -0.656 55.423 56.400 -0.535 0.000 0.779 155 E CB 2.546 31.892 29.700 -0.589 0.000 1.172 155 E HN 0.728 nan 8.360 nan 0.000 0.409 156 G N 1.825 110.528 108.800 -0.162 0.000 2.482 156 G HA2 0.574 4.531 3.960 -0.003 0.000 0.317 156 G HA3 0.574 4.531 3.960 -0.003 0.000 0.317 156 G C -0.789 174.104 174.900 -0.011 0.000 1.241 156 G CA -0.562 44.515 45.100 -0.038 0.000 0.967 156 G HN 0.176 nan 8.290 nan 0.000 0.482 157 R N 0.335 120.852 120.500 0.029 0.000 2.628 157 R HA 0.777 5.115 4.340 -0.003 0.000 0.288 157 R C -1.200 175.094 176.300 -0.011 0.000 0.980 157 R CA -0.760 55.357 56.100 0.028 0.000 0.891 157 R CB 1.927 32.280 30.300 0.088 0.000 1.188 157 R HN 0.526 nan 8.270 nan 0.000 0.450 158 S N 0.714 116.389 115.700 -0.042 0.000 2.537 158 S HA 0.377 4.845 4.470 -0.003 0.000 0.270 158 S C -1.769 172.791 174.600 -0.068 0.000 1.142 158 S CA -0.682 57.483 58.200 -0.058 0.000 0.870 158 S CB 1.657 64.800 63.200 -0.096 0.000 1.112 158 S HN 0.441 nan 8.310 nan 0.000 0.466 159 D N 2.572 122.939 120.400 -0.053 0.000 2.256 159 D HA 0.502 5.140 4.640 -0.003 0.000 0.246 159 D C -0.814 175.461 176.300 -0.042 0.000 1.042 159 D CA -0.225 53.746 54.000 -0.049 0.000 0.841 159 D CB 1.545 42.328 40.800 -0.028 0.000 1.223 159 D HN 0.427 nan 8.370 nan 0.000 0.470 160 M N 1.226 120.811 119.600 -0.025 0.000 2.530 160 M HA 0.543 5.021 4.480 -0.003 0.000 0.307 160 M C -0.895 175.544 176.300 0.232 0.000 1.161 160 M CA -0.781 54.549 55.300 0.051 0.000 0.903 160 M CB 2.496 35.019 32.600 -0.128 0.000 1.711 160 M HN 0.335 nan 8.290 nan 0.000 0.451 161 A N 2.531 125.545 122.820 0.323 0.000 2.342 161 A HA 0.805 5.122 4.320 -0.003 0.000 0.323 161 A C -1.595 176.261 177.584 0.453 0.000 1.125 161 A CA -0.584 51.636 52.037 0.305 0.000 0.785 161 A CB 1.106 20.120 19.000 0.023 0.000 1.221 161 A HN 0.711 nan 8.150 nan 0.000 0.463 162 L N 2.406 123.778 121.223 0.248 0.000 2.318 162 L HA 0.418 4.756 4.340 -0.003 0.000 0.277 162 L C -0.102 176.709 176.870 -0.099 0.000 1.008 162 L CA -0.294 54.415 54.840 -0.218 0.000 0.846 162 L CB 0.814 42.519 42.059 -0.591 0.000 1.220 162 L HN 0.679 nan 8.230 nan 0.000 0.423 163 K N 5.309 125.635 120.400 -0.124 0.000 2.489 163 K HA 0.269 4.587 4.320 -0.003 0.000 0.278 163 K C -0.851 175.601 176.600 -0.247 0.000 1.000 163 K CA 0.311 56.430 56.287 -0.279 0.000 1.012 163 K CB 0.399 32.797 32.500 -0.170 0.000 0.903 163 K HN 0.568 nan 8.250 nan 0.000 0.485 164 L N 2.373 123.440 121.223 -0.260 0.000 2.331 164 L HA 0.325 4.663 4.340 -0.003 0.000 0.275 164 L C 0.017 176.808 176.870 -0.131 0.000 1.022 164 L CA -1.374 53.369 54.840 -0.162 0.000 0.812 164 L CB 1.576 43.562 42.059 -0.121 0.000 1.257 164 L HN 0.271 nan 8.230 nan 0.000 0.435 165 V N 2.001 121.858 119.914 -0.095 0.000 2.617 165 V HA -0.001 4.117 4.120 -0.003 0.000 0.304 165 V C 1.296 177.352 176.094 -0.064 0.000 1.040 165 V CA 0.947 63.204 62.300 -0.073 0.000 1.149 165 V CB 0.662 32.450 31.823 -0.058 0.000 0.914 165 V HN 1.052 nan 8.190 nan 0.000 0.487 166 G N 4.114 112.880 108.800 -0.057 0.000 2.359 166 G HA2 -0.024 3.934 3.960 -0.003 0.000 0.278 166 G HA3 -0.024 3.934 3.960 -0.003 0.000 0.278 166 G C 0.477 175.346 174.900 -0.051 0.000 0.872 166 G CA 0.664 45.736 45.100 -0.047 0.000 1.185 166 G HN 1.472 nan 8.290 nan 0.000 0.474 167 G N -1.357 107.398 108.800 -0.075 0.000 2.870 167 G HA2 0.870 4.828 3.960 -0.003 0.000 0.299 167 G HA3 0.870 4.828 3.960 -0.003 0.000 0.299 167 G C 0.578 175.407 174.900 -0.119 0.000 1.324 167 G CA 0.154 45.206 45.100 -0.080 0.000 0.808 167 G HN 0.973 nan 8.290 nan 0.000 0.535 168 G N -1.600 107.134 108.800 -0.110 0.000 3.387 168 G HA2 0.521 4.479 3.960 -0.003 0.000 0.195 168 G HA3 0.521 4.479 3.960 -0.003 0.000 0.195 168 G C -0.770 173.910 174.900 -0.366 0.000 1.853 168 G CA -0.169 44.849 45.100 -0.137 0.000 0.879 168 G HN 0.661 nan 8.290 nan 0.000 0.651 169 H N -1.715 117.362 119.070 0.011 0.000 2.771 169 H HA 0.509 5.063 4.556 -0.003 0.000 0.361 169 H C -1.251 174.097 175.328 0.033 0.000 1.108 169 H CA -0.617 55.441 56.048 0.017 0.000 1.201 169 H CB 2.467 32.248 29.762 0.032 0.000 1.681 169 H HN 0.369 nan 8.280 nan 0.000 0.534 170 L N 4.080 125.390 121.223 0.145 0.000 2.276 170 L HA 0.359 4.697 4.340 -0.003 0.000 0.286 170 L C -1.121 175.873 176.870 0.206 0.000 1.061 170 L CA -0.353 54.584 54.840 0.162 0.000 0.807 170 L CB 0.188 42.343 42.059 0.159 0.000 1.177 170 L HN 0.508 nan 8.230 nan 0.000 0.429 171 I N 5.068 125.739 120.570 0.169 0.000 2.385 171 I HA 0.380 4.548 4.170 -0.003 0.000 0.294 171 I C 0.253 176.407 176.117 0.060 0.000 0.988 171 I CA -0.395 60.980 61.300 0.125 0.000 1.265 171 I CB 0.820 38.864 38.000 0.073 0.000 1.388 171 I HN 0.826 nan 8.210 nan 0.000 0.480 172 C N 4.603 123.895 119.300 -0.014 0.000 3.044 172 C HA 0.665 5.123 4.460 -0.003 0.000 0.315 172 C C -0.465 174.427 174.990 -0.163 0.000 1.320 172 C CA -0.836 58.047 59.018 -0.224 0.000 1.582 172 C CB 2.299 29.591 27.740 -0.746 0.000 2.039 172 C HN 0.872 nan 8.230 nan 0.000 0.466 173 N N 0.515 119.104 118.700 -0.185 0.000 2.258 173 N HA 0.709 5.447 4.740 -0.003 0.000 0.299 173 N C -2.060 173.371 175.510 -0.132 0.000 1.047 173 N CA -0.285 52.692 53.050 -0.122 0.000 0.814 173 N CB 1.631 40.072 38.487 -0.078 0.000 1.413 173 N HN 0.669 nan 8.380 nan 0.000 0.478 174 L N 2.989 124.141 121.223 -0.118 0.000 2.349 174 L HA 0.459 4.797 4.340 -0.003 0.000 0.278 174 L C -0.179 176.636 176.870 -0.091 0.000 0.996 174 L CA -0.390 54.377 54.840 -0.123 0.000 0.825 174 L CB 1.601 43.559 42.059 -0.169 0.000 1.243 174 L HN 0.332 nan 8.230 nan 0.000 0.412 175 K N 2.485 122.837 120.400 -0.080 0.000 2.449 175 K HA 0.646 4.964 4.320 -0.003 0.000 0.257 175 K C -0.859 175.674 176.600 -0.111 0.000 0.989 175 K CA -0.451 55.795 56.287 -0.068 0.000 0.916 175 K CB 1.504 33.981 32.500 -0.038 0.000 1.136 175 K HN 0.524 nan 8.250 nan 0.000 0.439 176 T N 1.292 115.741 114.554 -0.174 0.000 2.823 176 T HA 0.306 4.654 4.350 -0.003 0.000 0.279 176 T C -0.136 174.323 174.700 -0.402 0.000 0.998 176 T CA -0.601 61.297 62.100 -0.337 0.000 0.994 176 T CB 1.652 70.169 68.868 -0.585 0.000 0.960 176 T HN 0.270 nan 8.240 nan 0.000 0.448 177 T N 2.997 117.331 114.554 -0.367 0.000 2.794 177 T HA 0.479 4.827 4.350 -0.003 0.000 0.280 177 T C -1.112 173.391 174.700 -0.328 0.000 0.987 177 T CA -0.443 61.490 62.100 -0.278 0.000 0.993 177 T CB 0.269 69.073 68.868 -0.106 0.000 0.939 177 T HN 0.428 nan 8.240 nan 0.000 0.449 178 Y N 2.599 122.913 120.300 0.023 0.000 2.334 178 Y HA 0.481 5.029 4.550 -0.003 0.000 0.336 178 Y C 0.804 176.816 175.900 0.185 0.000 0.960 178 Y CA -1.044 57.155 58.100 0.165 0.000 1.164 178 Y CB 1.073 39.571 38.460 0.062 0.000 1.155 178 Y HN 0.300 nan 8.280 nan 0.000 0.478 179 R N 1.804 122.571 120.500 0.444 0.000 2.437 179 R HA 0.473 4.811 4.340 -0.003 0.000 0.310 179 R C -0.393 176.148 176.300 0.401 0.000 0.955 179 R CA -0.820 55.503 56.100 0.371 0.000 0.851 179 R CB 2.201 32.621 30.300 0.200 0.000 1.161 179 R HN 0.574 nan 8.270 nan 0.000 0.446 180 S N 1.241 117.126 115.700 0.309 0.000 2.580 180 S HA 0.109 4.577 4.470 -0.003 0.000 0.274 180 S C 0.792 175.411 174.600 0.033 0.000 1.329 180 S CA -0.324 57.889 58.200 0.021 0.000 1.036 180 S CB 0.730 63.741 63.200 -0.315 0.000 0.919 180 S HN 0.581 nan 8.310 nan 0.000 0.515 181 K N 1.651 122.044 120.400 -0.012 0.000 2.379 181 K HA 0.135 4.453 4.320 -0.003 0.000 0.194 181 K C 0.509 177.079 176.600 -0.049 0.000 1.031 181 K CA 0.039 56.311 56.287 -0.025 0.000 1.037 181 K CB 0.138 32.618 32.500 -0.033 0.000 0.824 181 K HN 0.441 nan 8.250 nan 0.000 0.516 182 K N 2.598 122.944 120.400 -0.090 0.000 2.326 182 K HA 0.099 4.417 4.320 -0.003 0.000 0.275 182 K C -2.460 174.104 176.600 -0.060 0.000 1.018 182 K CA -1.841 54.396 56.287 -0.083 0.000 0.962 182 K CB 0.479 32.906 32.500 -0.121 0.000 0.953 182 K HN -0.244 nan 8.250 nan 0.000 0.475 183 P HA -0.054 nan 4.420 nan 0.000 0.266 183 P C -0.454 176.828 177.300 -0.029 0.000 1.195 183 P CA 0.129 63.215 63.100 -0.024 0.000 0.768 183 P CB 0.854 32.544 31.700 -0.017 0.000 0.838 184 A N 4.048 126.859 122.820 -0.014 0.000 2.015 184 A HA -0.192 4.126 4.320 -0.003 0.000 0.219 184 A C 1.691 179.269 177.584 -0.009 0.000 1.163 184 A CA 1.494 53.527 52.037 -0.007 0.000 0.646 184 A CB -0.880 18.128 19.000 0.013 0.000 0.806 184 A HN 0.674 nan 8.150 nan 0.000 0.448 185 K N -0.549 119.846 120.400 -0.008 0.000 2.442 185 K HA 0.002 4.320 4.320 -0.003 0.000 0.198 185 K C 0.522 177.114 176.600 -0.013 0.000 1.042 185 K CA 1.257 57.540 56.287 -0.007 0.000 0.958 185 K CB -0.144 32.353 32.500 -0.005 0.000 0.766 185 K HN 0.239 nan 8.250 nan 0.000 0.474 186 N N 0.352 119.038 118.700 -0.023 0.000 2.230 186 N HA 0.141 4.879 4.740 -0.003 0.000 0.202 186 N C -0.910 174.573 175.510 -0.045 0.000 1.119 186 N CA 0.049 53.081 53.050 -0.029 0.000 0.851 186 N CB 0.416 38.886 38.487 -0.030 0.000 0.990 186 N HN 0.114 nan 8.380 nan 0.000 0.497 187 L N 0.726 121.922 121.223 -0.046 0.000 2.346 187 L HA 0.349 4.687 4.340 -0.003 0.000 0.276 187 L C -0.267 176.587 176.870 -0.027 0.000 1.006 187 L CA -0.578 54.227 54.840 -0.059 0.000 0.817 187 L CB 1.821 43.831 42.059 -0.081 0.000 1.272 187 L HN -0.323 nan 8.230 nan 0.000 0.421 188 K N 3.743 124.125 120.400 -0.029 0.000 2.248 188 K HA 0.488 4.806 4.320 -0.003 0.000 0.281 188 K C -0.651 175.949 176.600 0.001 0.000 1.054 188 K CA -0.179 56.101 56.287 -0.011 0.000 0.903 188 K CB 0.794 33.286 32.500 -0.014 0.000 1.077 188 K HN 0.345 nan 8.250 nan 0.000 0.474 189 M N 5.155 124.769 119.600 0.023 0.000 2.216 189 M HA 0.300 4.777 4.480 -0.003 0.000 0.356 189 M C -1.912 174.408 176.300 0.034 0.000 1.205 189 M CA -2.567 52.759 55.300 0.043 0.000 1.122 189 M CB 0.460 33.087 32.600 0.045 0.000 1.571 189 M HN 0.467 nan 8.290 nan 0.000 0.464 190 P HA 0.401 nan 4.420 nan 0.000 0.276 190 P C -0.048 177.327 177.300 0.125 0.000 1.261 190 P CA -0.314 62.818 63.100 0.053 0.000 0.800 190 P CB 0.671 32.340 31.700 -0.051 0.000 1.066 191 G N -0.682 108.251 108.800 0.221 0.000 2.568 191 G HA2 0.382 4.340 3.960 -0.003 0.000 0.293 191 G HA3 0.382 4.340 3.960 -0.003 0.000 0.293 191 G C -0.554 174.524 174.900 0.297 0.000 1.347 191 G CA -0.779 44.451 45.100 0.217 0.000 1.039 191 G HN 0.358 nan 8.290 nan 0.000 0.523 192 V N 1.169 121.204 119.914 0.202 0.000 2.506 192 V HA 0.213 4.330 4.120 -0.003 0.000 0.296 192 V C -0.002 176.156 176.094 0.107 0.000 1.004 192 V CA 0.655 63.010 62.300 0.091 0.000 1.150 192 V CB -1.772 30.074 31.823 0.038 0.000 0.911 192 V HN 0.643 nan 8.190 nan 0.000 0.476 193 Y N 4.373 124.471 120.300 -0.336 0.000 2.805 193 Y HA 0.867 5.416 4.550 -0.002 0.000 0.323 193 Y C -1.412 173.988 175.900 -0.834 0.000 1.279 193 Y CA -2.349 55.465 58.100 -0.476 0.000 1.103 193 Y CB 1.473 39.697 38.460 -0.393 0.000 1.324 193 Y HN 0.360 nan 8.280 nan 0.000 0.498 194 Y N -0.444 119.833 120.300 -0.039 0.000 2.492 194 Y HA 0.648 5.195 4.550 -0.004 0.000 0.346 194 Y C -1.184 174.658 175.900 -0.096 0.000 0.997 194 Y CA -1.505 56.520 58.100 -0.126 0.000 1.025 194 Y CB 2.358 40.795 38.460 -0.038 0.000 1.263 194 Y HN 0.511 nan 8.280 nan 0.000 0.454 195 V N 3.483 123.387 119.914 -0.017 0.000 2.350 195 V HA 0.296 4.414 4.120 -0.003 0.000 0.285 195 V C -0.896 175.186 176.094 -0.019 0.000 1.014 195 V CA -0.882 61.392 62.300 -0.043 0.000 0.831 195 V CB 1.129 32.880 31.823 -0.120 0.000 1.000 195 V HN 0.681 nan 8.190 nan 0.000 0.433 196 D N 5.682 126.079 120.400 -0.004 0.000 2.264 196 D HA 0.534 5.172 4.640 -0.003 0.000 0.250 196 D C 0.208 176.496 176.300 -0.022 0.000 1.113 196 D CA -0.096 53.899 54.000 -0.009 0.000 0.871 196 D CB 1.613 42.413 40.800 -0.000 0.000 1.167 196 D HN 0.689 nan 8.370 nan 0.000 0.447 197 R N 0.556 121.040 120.500 -0.026 0.000 2.781 197 R HA 0.710 5.048 4.340 -0.003 0.000 0.269 197 R C -1.049 175.245 176.300 -0.009 0.000 1.025 197 R CA -1.096 54.987 56.100 -0.029 0.000 0.914 197 R CB 2.228 32.493 30.300 -0.060 0.000 1.236 197 R HN 0.249 nan 8.270 nan 0.000 0.465 198 R N 1.681 122.181 120.500 0.000 0.000 2.515 198 R HA 0.388 4.726 4.340 -0.003 0.000 0.291 198 R C -1.772 174.548 176.300 0.033 0.000 1.046 198 R CA -0.659 55.463 56.100 0.037 0.000 0.914 198 R CB 1.828 32.166 30.300 0.063 0.000 1.191 198 R HN 0.710 nan 8.270 nan 0.000 0.435 199 L N 3.573 124.831 121.223 0.058 0.000 2.325 199 L HA 0.524 4.862 4.340 -0.003 0.000 0.281 199 L C -1.007 175.951 176.870 0.147 0.000 1.004 199 L CA -0.379 54.500 54.840 0.066 0.000 0.823 199 L CB 1.586 43.664 42.059 0.031 0.000 1.236 199 L HN 0.688 nan 8.230 nan 0.000 0.415 200 E N 2.897 123.187 120.200 0.150 0.000 2.222 200 E HA 0.329 4.677 4.350 -0.003 0.000 0.267 200 E C -1.108 175.570 176.600 0.129 0.000 0.884 200 E CA -0.969 55.524 56.400 0.154 0.000 0.764 200 E CB 2.064 31.851 29.700 0.145 0.000 1.169 200 E HN 0.362 nan 8.360 nan 0.000 0.413 201 R N 4.521 125.085 120.500 0.106 0.000 2.325 201 R HA 0.112 4.450 4.340 -0.003 0.000 0.323 201 R C 0.496 176.808 176.300 0.021 0.000 1.177 201 R CA 0.126 56.258 56.100 0.053 0.000 1.018 201 R CB -0.203 30.124 30.300 0.045 0.000 1.070 201 R HN 0.568 nan 8.270 nan 0.000 0.495 202 I N 1.933 122.509 120.570 0.010 0.000 2.193 202 I HA 0.006 4.174 4.170 -0.003 0.000 0.240 202 I C 0.462 176.570 176.117 -0.015 0.000 1.084 202 I CA 1.094 62.392 61.300 -0.004 0.000 1.365 202 I CB -0.675 37.321 38.000 -0.007 0.000 1.064 202 I HN 0.452 nan 8.210 nan 0.000 0.410 203 K N 0.467 120.850 120.400 -0.028 0.000 2.502 203 K HA 0.369 4.687 4.320 -0.003 0.000 0.257 203 K C -1.281 175.295 176.600 -0.039 0.000 0.938 203 K CA -0.480 55.801 56.287 -0.009 0.000 0.819 203 K CB 2.282 34.806 32.500 0.041 0.000 1.333 203 K HN 0.231 nan 8.250 nan 0.000 0.434 204 E N 1.667 121.857 120.200 -0.017 0.000 2.291 204 E HA 0.745 5.093 4.350 -0.003 0.000 0.276 204 E C -1.473 175.137 176.600 0.017 0.000 0.896 204 E CA -1.269 55.107 56.400 -0.039 0.000 0.774 204 E CB 1.864 31.492 29.700 -0.120 0.000 1.227 204 E HN 0.473 nan 8.360 nan 0.000 0.413 205 A N 2.562 125.431 122.820 0.081 0.000 2.346 205 A HA 0.554 4.872 4.320 -0.003 0.000 0.313 205 A C -0.262 177.327 177.584 0.008 0.000 1.140 205 A CA -0.586 51.471 52.037 0.033 0.000 0.826 205 A CB 0.512 19.511 19.000 -0.001 0.000 1.332 205 A HN 0.822 nan 8.150 nan 0.000 0.457 206 D N 0.681 121.072 120.400 -0.014 0.000 2.802 206 D HA -0.149 4.489 4.640 -0.003 0.000 0.229 206 D C -0.213 176.072 176.300 -0.025 0.000 1.203 206 D CA 1.592 55.582 54.000 -0.016 0.000 0.712 206 D CB -0.750 40.046 40.800 -0.006 0.000 0.973 206 D HN 0.747 nan 8.370 nan 0.000 0.407 207 K N -0.280 120.096 120.400 -0.039 0.000 3.160 207 K HA -0.281 4.037 4.320 -0.003 0.000 0.280 207 K C 0.437 176.991 176.600 -0.078 0.000 1.154 207 K CA 1.190 57.444 56.287 -0.055 0.000 0.822 207 K CB -0.897 31.574 32.500 -0.049 0.000 1.239 207 K HN 0.639 nan 8.250 nan 0.000 0.489 208 E N -3.067 117.076 120.200 -0.095 0.000 3.763 208 E HA -0.227 4.121 4.350 -0.003 0.000 0.319 208 E C 0.764 177.260 176.600 -0.172 0.000 0.804 208 E CA 1.232 57.527 56.400 -0.175 0.000 1.196 208 E CB -1.668 27.944 29.700 -0.147 0.000 1.607 208 E HN 0.679 nan 8.360 nan 0.000 0.431 209 T N -2.060 112.454 114.554 -0.066 0.000 3.055 209 T HA -0.054 4.294 4.350 -0.003 0.000 0.265 209 T C 0.397 175.111 174.700 0.023 0.000 1.111 209 T CA 0.834 62.934 62.100 0.000 0.000 1.118 209 T CB -0.035 68.857 68.868 0.040 0.000 0.909 209 T HN 0.335 nan 8.240 nan 0.000 0.501 210 Y N 0.679 120.883 120.300 -0.160 0.000 2.409 210 Y HA 0.572 5.121 4.550 -0.003 0.000 0.343 210 Y C -1.522 174.199 175.900 -0.297 0.000 0.973 210 Y CA -1.323 56.668 58.100 -0.181 0.000 1.064 210 Y CB 1.925 40.314 38.460 -0.118 0.000 1.207 210 Y HN -0.112 nan 8.280 nan 0.000 0.452 211 V N 5.899 125.249 119.914 -0.940 0.000 2.655 211 V HA 0.247 4.365 4.120 -0.003 0.000 0.301 211 V C -1.042 174.591 176.094 -0.769 0.000 1.082 211 V CA -1.008 60.816 62.300 -0.794 0.000 0.899 211 V CB 1.815 33.006 31.823 -1.053 0.000 1.014 211 V HN 0.764 nan 8.190 nan 0.000 0.429 212 E N 4.635 124.556 120.200 -0.464 0.000 2.092 212 E HA 0.493 4.841 4.350 -0.003 0.000 0.271 212 E C -0.785 175.722 176.600 -0.156 0.000 0.919 212 E CA -0.424 55.808 56.400 -0.280 0.000 0.760 212 E CB 1.428 31.062 29.700 -0.111 0.000 1.106 212 E HN 0.822 nan 8.360 nan 0.000 0.408 213 Q N 3.263 122.987 119.800 -0.126 0.000 2.377 213 Q HA 0.440 4.778 4.340 -0.003 0.000 0.271 213 Q C -1.271 174.754 176.000 0.043 0.000 1.077 213 Q CA -0.993 54.799 55.803 -0.019 0.000 0.820 213 Q CB 2.242 30.985 28.738 0.008 0.000 1.347 213 Q HN 0.494 nan 8.270 nan 0.000 0.444 214 H N 0.059 119.118 119.070 -0.020 0.000 2.622 214 H HA 0.486 5.041 4.556 -0.003 0.000 0.363 214 H C -1.714 173.613 175.328 -0.000 0.000 1.151 214 H CA -0.542 55.492 56.048 -0.024 0.000 1.184 214 H CB 2.197 31.946 29.762 -0.022 0.000 1.643 214 H HN 0.785 nan 8.280 nan 0.000 0.531 215 E N 4.240 124.046 120.200 -0.656 0.000 2.292 215 E HA 0.433 4.781 4.350 -0.003 0.000 0.272 215 E C -1.717 174.577 176.600 -0.510 0.000 0.881 215 E CA -0.985 55.178 56.400 -0.395 0.000 0.754 215 E CB 2.530 32.116 29.700 -0.190 0.000 1.201 215 E HN 0.402 nan 8.360 nan 0.000 0.425 216 V N 2.606 122.397 119.914 -0.204 0.000 2.581 216 V HA 0.920 5.038 4.120 -0.003 0.000 0.303 216 V C -1.317 174.754 176.094 -0.038 0.000 1.041 216 V CA -0.111 62.148 62.300 -0.069 0.000 0.907 216 V CB 1.468 33.327 31.823 0.060 0.000 0.994 216 V HN 0.763 nan 8.190 nan 0.000 0.442 217 A N 5.651 128.460 122.820 -0.019 0.000 2.466 217 A HA 0.759 5.076 4.320 -0.003 0.000 0.284 217 A C -1.559 176.011 177.584 -0.022 0.000 1.049 217 A CA -0.413 51.608 52.037 -0.028 0.000 0.760 217 A CB 1.698 20.672 19.000 -0.044 0.000 1.274 217 A HN 1.056 nan 8.150 nan 0.000 0.412 218 V N 1.602 121.498 119.914 -0.030 0.000 2.531 218 V HA 0.772 4.890 4.120 -0.003 0.000 0.301 218 V C 0.473 176.530 176.094 -0.061 0.000 1.034 218 V CA -0.324 61.955 62.300 -0.036 0.000 0.865 218 V CB 1.520 33.340 31.823 -0.004 0.000 0.995 218 V HN 1.355 nan 8.190 nan 0.000 0.424 219 A N 5.752 128.494 122.820 -0.131 0.000 2.306 219 A HA 0.973 5.291 4.320 -0.003 0.000 0.314 219 A C -0.001 177.542 177.584 -0.069 0.000 1.164 219 A CA -0.651 51.317 52.037 -0.115 0.000 0.822 219 A CB 0.914 19.718 19.000 -0.327 0.000 1.130 219 A HN 1.008 nan 8.150 nan 0.000 0.496 220 R N 0.947 121.462 120.500 0.025 0.000 2.774 220 R HA 0.612 4.950 4.340 -0.003 0.000 0.272 220 R C -1.519 174.827 176.300 0.078 0.000 1.000 220 R CA -0.758 55.361 56.100 0.032 0.000 0.906 220 R CB 0.888 31.239 30.300 0.086 0.000 1.227 220 R HN 0.584 nan 8.270 nan 0.000 0.468 221 Y N -0.142 120.270 120.300 0.187 0.000 2.344 221 Y HA 0.247 4.795 4.550 -0.004 0.000 0.330 221 Y C 0.746 176.780 175.900 0.223 0.000 1.330 221 Y CA -0.665 57.574 58.100 0.232 0.000 1.479 221 Y CB 0.976 39.516 38.460 0.133 0.000 1.428 221 Y HN 0.554 nan 8.280 nan 0.000 0.544 222 C N 2.838 122.395 119.300 0.428 0.000 2.624 222 C HA 0.029 4.487 4.460 -0.003 0.000 0.397 222 C C 0.778 175.841 174.990 0.122 0.000 1.331 222 C CA -0.867 58.258 59.018 0.178 0.000 1.716 222 C CB -1.693 26.122 27.740 0.124 0.000 2.452 222 C HN 0.869 nan 8.230 nan 0.000 0.586 223 D N 4.210 124.650 120.400 0.068 0.000 2.347 223 D HA 0.038 4.676 4.640 -0.003 0.000 0.213 223 D C 0.571 176.889 176.300 0.030 0.000 0.985 223 D CA 0.369 54.402 54.000 0.055 0.000 0.879 223 D CB -0.311 40.512 40.800 0.038 0.000 0.919 223 D HN 0.594 nan 8.370 nan 0.000 0.526 224 L N 1.619 122.850 121.223 0.014 0.000 2.464 224 L HA 0.271 4.609 4.340 -0.003 0.000 0.264 224 L C -1.562 175.313 176.870 0.009 0.000 1.199 224 L CA -1.830 53.012 54.840 0.003 0.000 0.818 224 L CB -0.344 41.709 42.059 -0.011 0.000 1.102 224 L HN -0.064 nan 8.230 nan 0.000 0.473 225 P HA 0.089 nan 4.420 nan 0.000 0.271 225 P C -0.737 176.564 177.300 0.002 0.000 1.218 225 P CA -0.253 62.849 63.100 0.004 0.000 0.780 225 P CB 1.423 33.124 31.700 0.001 0.000 0.901 226 S N 0.736 116.437 115.700 0.002 0.000 2.704 226 S HA 0.379 4.847 4.470 -0.003 0.000 0.305 226 S C 0.506 175.105 174.600 -0.002 0.000 1.107 226 S CA -0.756 57.444 58.200 0.000 0.000 0.993 226 S CB 1.148 64.347 63.200 -0.000 0.000 1.110 226 S HN 0.379 nan 8.310 nan 0.000 0.534 227 K N 0.997 121.396 120.400 -0.002 0.000 2.402 227 K HA 0.360 4.678 4.320 -0.003 0.000 0.204 227 K C -0.369 176.228 176.600 -0.004 0.000 1.056 227 K CA 0.082 56.367 56.287 -0.003 0.000 1.069 227 K CB 0.249 32.748 32.500 -0.003 0.000 0.888 227 K HN 0.484 nan 8.250 nan 0.000 0.546 228 L N 0.000 121.220 121.223 -0.004 0.000 2.949 228 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 228 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 228 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 228 L HN 0.000 nan 8.230 nan 0.000 0.502