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 2eg0_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIYPYKGKTP QIAASAFIAD YVTITGDVVI GEETSIWFNT VIRGDVAPTV DATA SEQUENCE IGNRVNIQDN SILHQSPNNP LIIEDGVTVG HQVILHSAIV RKNALIGMGS DATA SEQUENCE IILDRAEIGE GAFIGAGSLV PPGKKIPPNT LALGRPAKVV RELTEDDIRE DATA SEQUENCE MERIRREYVE KGQYYKALQQ Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.186 176.300 -0.189 0.000 1.140 1 M CA 0.000 55.203 55.300 -0.162 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.051 0.000 1.302 2 I N 4.291 124.700 120.570 -0.268 0.000 2.404 2 I HA 0.464 4.634 4.170 -0.000 0.000 0.293 2 I C -1.053 174.904 176.117 -0.265 0.000 0.992 2 I CA -0.523 60.670 61.300 -0.179 0.000 1.149 2 I CB 1.339 39.269 38.000 -0.117 0.000 1.315 2 I HN 0.588 nan 8.210 nan 0.000 0.446 3 Y N 6.596 126.903 120.300 0.010 0.000 2.425 3 Y HA 0.499 5.049 4.550 -0.000 0.000 0.344 3 Y C -2.221 173.711 175.900 0.052 0.000 0.969 3 Y CA -2.077 56.042 58.100 0.031 0.000 1.052 3 Y CB 2.344 40.829 38.460 0.041 0.000 1.215 3 Y HN 0.378 nan 8.280 nan 0.000 0.451 4 P HA 0.245 nan 4.420 nan 0.000 0.280 4 P C -1.689 175.751 177.300 0.233 0.000 1.272 4 P CA -0.418 62.786 63.100 0.173 0.000 0.819 4 P CB 2.005 33.769 31.700 0.106 0.000 1.122 5 Y N 0.222 120.550 120.300 0.047 0.000 2.362 5 Y HA 0.246 4.796 4.550 0.000 0.000 0.326 5 Y C 0.207 176.117 175.900 0.017 0.000 1.083 5 Y CA -0.620 57.496 58.100 0.027 0.000 1.073 5 Y CB 1.377 39.851 38.460 0.023 0.000 1.211 5 Y HN 0.441 nan 8.280 nan 0.000 0.433 6 K N 4.840 124.882 120.400 -0.596 0.000 3.156 6 K HA -0.233 4.087 4.320 -0.000 0.000 0.266 6 K C 0.913 177.420 176.600 -0.156 0.000 0.966 6 K CA 1.241 57.275 56.287 -0.423 0.000 0.719 6 K CB -1.444 30.741 32.500 -0.525 0.000 1.333 6 K HN 1.414 nan 8.250 nan 0.000 0.468 7 G N -0.323 108.422 108.800 -0.092 0.000 2.184 7 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.264 7 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.264 7 G C -0.132 174.767 174.900 -0.001 0.000 0.975 7 G CA 0.831 45.910 45.100 -0.036 0.000 0.642 7 G HN 0.364 nan 8.290 nan 0.000 0.536 8 K N 1.260 121.674 120.400 0.025 0.000 2.307 8 K HA 0.574 4.894 4.320 -0.000 0.000 0.263 8 K C 0.145 176.786 176.600 0.068 0.000 0.973 8 K CA 0.058 56.374 56.287 0.048 0.000 0.846 8 K CB 1.694 34.234 32.500 0.066 0.000 1.100 8 K HN 0.301 nan 8.250 nan 0.000 0.438 9 T N 0.239 114.822 114.554 0.047 0.000 2.888 9 T HA 0.474 4.824 4.350 -0.000 0.000 0.284 9 T C -2.652 172.068 174.700 0.033 0.000 1.017 9 T CA -2.587 59.541 62.100 0.048 0.000 1.022 9 T CB 1.513 70.400 68.868 0.031 0.000 1.013 9 T HN 0.125 nan 8.240 nan 0.000 0.465 10 P HA 0.158 nan 4.420 nan 0.000 0.265 10 P C -0.729 176.570 177.300 -0.002 0.000 1.193 10 P CA -0.049 63.057 63.100 0.011 0.000 0.765 10 P CB 0.219 31.921 31.700 0.003 0.000 0.823 11 Q N 2.840 122.638 119.800 -0.005 0.000 2.400 11 Q HA 0.473 4.813 4.340 -0.000 0.000 0.255 11 Q C -0.507 175.483 176.000 -0.016 0.000 1.008 11 Q CA -0.261 55.536 55.803 -0.009 0.000 0.841 11 Q CB 1.052 29.787 28.738 -0.004 0.000 1.220 11 Q HN 0.435 nan 8.270 nan 0.000 0.474 12 I N 1.775 122.331 120.570 -0.023 0.000 2.389 12 I HA 0.434 4.604 4.170 -0.000 0.000 0.288 12 I C 0.211 176.314 176.117 -0.024 0.000 0.999 12 I CA -0.978 60.304 61.300 -0.030 0.000 1.129 12 I CB 1.727 39.698 38.000 -0.047 0.000 1.288 12 I HN 0.560 nan 8.210 nan 0.000 0.444 13 A N 4.272 127.082 122.820 -0.017 0.000 2.555 13 A HA 0.313 4.633 4.320 -0.000 0.000 0.233 13 A C 1.440 179.018 177.584 -0.011 0.000 1.060 13 A CA 0.597 52.628 52.037 -0.009 0.000 0.759 13 A CB 0.322 19.321 19.000 -0.002 0.000 0.995 13 A HN 0.992 nan 8.150 nan 0.000 0.506 14 A N 1.582 124.397 122.820 -0.007 0.000 2.015 14 A HA -0.013 4.307 4.320 -0.000 0.000 0.219 14 A C 2.214 179.799 177.584 0.001 0.000 1.163 14 A CA 1.999 54.031 52.037 -0.007 0.000 0.646 14 A CB -0.748 18.248 19.000 -0.006 0.000 0.806 14 A HN 1.638 nan 8.150 nan 0.000 0.448 15 S N -0.402 115.303 115.700 0.008 0.000 2.527 15 S HA 0.463 4.933 4.470 -0.000 0.000 0.222 15 S C 0.996 175.617 174.600 0.035 0.000 0.985 15 S CA 0.280 58.492 58.200 0.021 0.000 0.921 15 S CB -0.587 62.627 63.200 0.023 0.000 0.772 15 S HN 0.827 nan 8.310 nan 0.000 0.529 16 A N 2.014 124.846 122.820 0.020 0.000 2.462 16 A HA 0.501 4.821 4.320 -0.000 0.000 0.243 16 A C -0.405 177.198 177.584 0.033 0.000 1.076 16 A CA -0.322 51.725 52.037 0.016 0.000 0.773 16 A CB -0.270 18.713 19.000 -0.027 0.000 1.010 16 A HN 0.534 nan 8.150 nan 0.000 0.493 17 F N 4.289 124.151 119.950 -0.147 0.000 2.404 17 F HA 0.588 5.115 4.527 -0.000 0.000 0.354 17 F C -0.773 174.829 175.800 -0.329 0.000 1.122 17 F CA -1.649 56.210 58.000 -0.234 0.000 1.080 17 F CB 0.849 39.678 39.000 -0.285 0.000 1.131 17 F HN 0.311 nan 8.300 nan 0.000 0.471 18 I N 6.788 126.808 120.570 -0.916 0.000 2.382 18 I HA 0.408 4.578 4.170 -0.000 0.000 0.285 18 I C 0.519 175.896 176.117 -1.233 0.000 1.007 18 I CA -0.746 59.993 61.300 -0.934 0.000 1.142 18 I CB 0.425 38.152 38.000 -0.455 0.000 1.289 18 I HN 0.761 nan 8.210 nan 0.000 0.453 19 A N 6.182 128.069 122.820 -1.556 0.000 2.310 19 A HA 0.269 4.589 4.320 -0.000 0.000 0.260 19 A C 0.209 177.415 177.584 -0.629 0.000 1.112 19 A CA -0.371 50.885 52.037 -1.301 0.000 0.804 19 A CB 0.217 18.141 19.000 -1.792 0.000 1.081 19 A HN 0.673 nan 8.150 nan 0.000 0.499 20 D N -0.858 119.323 120.400 -0.365 0.000 2.372 20 D HA 0.292 4.931 4.640 -0.000 0.000 0.243 20 D C -0.400 175.798 176.300 -0.169 0.000 1.121 20 D CA 0.705 54.526 54.000 -0.298 0.000 0.898 20 D CB 0.165 40.712 40.800 -0.423 0.000 1.202 20 D HN 0.463 nan 8.370 nan 0.000 0.428 21 Y N -2.220 118.120 120.300 0.067 0.000 4.668 21 Y HA -0.237 4.313 4.550 -0.000 0.000 0.234 21 Y C 0.183 176.096 175.900 0.022 0.000 1.056 21 Y CA -0.006 58.132 58.100 0.063 0.000 2.025 21 Y CB -2.220 36.310 38.460 0.116 0.000 1.613 21 Y HN 0.120 nan 8.280 nan 0.000 0.653 22 V N 0.715 120.656 119.914 0.045 0.000 2.607 22 V HA 0.514 4.634 4.120 -0.000 0.000 0.289 22 V C 0.739 176.831 176.094 -0.004 0.000 1.053 22 V CA -0.076 62.211 62.300 -0.022 0.000 0.996 22 V CB 1.911 33.632 31.823 -0.169 0.000 0.995 22 V HN 0.254 nan 8.190 nan 0.000 0.476 23 T N 6.222 120.784 114.554 0.014 0.000 2.840 23 T HA 0.653 5.003 4.350 -0.000 0.000 0.287 23 T C -0.566 174.147 174.700 0.023 0.000 0.991 23 T CA -0.121 62.004 62.100 0.042 0.000 0.964 23 T CB 0.680 69.599 68.868 0.085 0.000 0.954 23 T HN 0.385 nan 8.240 nan 0.000 0.438 24 I N 3.441 124.025 120.570 0.024 0.000 2.498 24 I HA 0.594 4.764 4.170 -0.000 0.000 0.290 24 I C 0.150 176.306 176.117 0.065 0.000 1.032 24 I CA -0.776 60.532 61.300 0.015 0.000 1.073 24 I CB 2.306 40.289 38.000 -0.027 0.000 1.251 24 I HN 0.665 nan 8.210 nan 0.000 0.426 25 T N 1.504 116.098 114.554 0.066 0.000 2.883 25 T HA 0.828 5.178 4.350 -0.000 0.000 0.301 25 T C 0.131 174.877 174.700 0.078 0.000 1.158 25 T CA -0.024 62.142 62.100 0.110 0.000 1.007 25 T CB 1.893 70.835 68.868 0.123 0.000 1.186 25 T HN 1.275 nan 8.240 nan 0.000 0.499 26 G N 1.685 110.565 108.800 0.134 0.000 2.569 26 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.259 26 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.259 26 G C -0.288 174.664 174.900 0.088 0.000 1.263 26 G CA 0.176 45.364 45.100 0.147 0.000 0.928 26 G HN 1.115 nan 8.290 nan 0.000 0.572 27 D N 0.967 121.414 120.400 0.079 0.000 2.489 27 D HA 0.390 5.030 4.640 -0.000 0.000 0.237 27 D C 0.082 176.394 176.300 0.019 0.000 1.212 27 D CA 0.378 54.406 54.000 0.045 0.000 1.058 27 D CB -0.325 40.501 40.800 0.044 0.000 1.098 27 D HN 0.509 nan 8.370 nan 0.000 0.509 28 V N 3.070 122.993 119.914 0.015 0.000 2.638 28 V HA 0.342 4.462 4.120 -0.000 0.000 0.306 28 V C -0.013 176.079 176.094 -0.003 0.000 1.052 28 V CA -0.923 61.377 62.300 0.001 0.000 0.885 28 V CB 2.378 34.200 31.823 -0.002 0.000 0.999 28 V HN 0.061 nan 8.190 nan 0.000 0.424 29 V N 6.058 125.967 119.914 -0.008 0.000 2.444 29 V HA 0.557 4.677 4.120 -0.000 0.000 0.294 29 V C -0.434 175.652 176.094 -0.014 0.000 1.022 29 V CA -0.358 61.937 62.300 -0.009 0.000 0.850 29 V CB 1.841 33.661 31.823 -0.006 0.000 0.992 29 V HN 0.708 nan 8.190 nan 0.000 0.426 30 I N 4.027 124.587 120.570 -0.017 0.000 2.389 30 I HA 0.541 4.711 4.170 -0.000 0.000 0.288 30 I C 1.041 177.151 176.117 -0.012 0.000 0.999 30 I CA -0.290 60.998 61.300 -0.020 0.000 1.129 30 I CB 1.818 39.797 38.000 -0.036 0.000 1.288 30 I HN 0.712 nan 8.210 nan 0.000 0.444 31 G N 3.940 112.738 108.800 -0.005 0.000 2.631 31 G HA2 0.138 4.098 3.960 -0.000 0.000 0.271 31 G HA3 0.138 4.098 3.960 -0.000 0.000 0.271 31 G C -0.196 174.709 174.900 0.008 0.000 1.302 31 G CA -0.279 44.822 45.100 0.003 0.000 1.002 31 G HN 0.581 nan 8.290 nan 0.000 0.519 32 E N -0.088 120.120 120.200 0.014 0.000 2.414 32 E HA 0.150 4.500 4.350 -0.000 0.000 0.263 32 E C 0.717 177.338 176.600 0.034 0.000 1.000 32 E CA 0.519 56.931 56.400 0.020 0.000 0.914 32 E CB 0.124 29.836 29.700 0.019 0.000 0.948 32 E HN 0.595 nan 8.360 nan 0.000 0.444 33 E N 0.299 120.524 120.200 0.042 0.000 2.971 33 E HA -0.287 4.063 4.350 -0.000 0.000 0.271 33 E C -0.260 176.394 176.600 0.090 0.000 1.053 33 E CA 0.906 57.346 56.400 0.067 0.000 0.817 33 E CB -1.980 27.761 29.700 0.068 0.000 1.410 33 E HN 0.661 nan 8.360 nan 0.000 0.445 34 T N -0.989 113.606 114.554 0.068 0.000 2.904 34 T HA 0.435 4.785 4.350 -0.000 0.000 0.290 34 T C 0.182 174.934 174.700 0.086 0.000 1.018 34 T CA -0.068 62.081 62.100 0.082 0.000 1.075 34 T CB 1.720 70.614 68.868 0.042 0.000 0.986 34 T HN 0.180 nan 8.240 nan 0.000 0.523 35 S N 3.067 118.855 115.700 0.146 0.000 2.552 35 S HA 0.607 5.077 4.470 -0.000 0.000 0.314 35 S C -0.595 173.943 174.600 -0.102 0.000 1.099 35 S CA -1.083 57.156 58.200 0.065 0.000 1.070 35 S CB 0.745 64.162 63.200 0.363 0.000 0.998 35 S HN 0.650 nan 8.310 nan 0.000 0.474 36 I N 3.069 123.383 120.570 -0.426 0.000 2.328 36 I HA 0.359 4.529 4.170 -0.000 0.000 0.287 36 I C -0.550 175.168 176.117 -0.664 0.000 1.012 36 I CA -0.980 60.112 61.300 -0.346 0.000 1.195 36 I CB -0.131 37.693 38.000 -0.294 0.000 1.350 36 I HN 0.775 nan 8.210 nan 0.000 0.464 37 W N 5.039 126.224 121.300 -0.193 0.000 2.183 37 W HA 0.411 5.071 4.660 0.000 0.000 0.348 37 W C 0.349 176.746 176.519 -0.203 0.000 1.257 37 W CA -0.322 56.886 57.345 -0.227 0.000 1.324 37 W CB 0.035 29.513 29.460 0.030 0.000 1.144 37 W HN 0.195 nan 8.180 nan 0.000 0.622 38 F N 2.624 122.705 119.950 0.218 0.000 2.517 38 F HA -0.253 4.274 4.527 0.001 0.000 0.398 38 F C 1.457 177.355 175.800 0.164 0.000 1.005 38 F CA 1.013 59.109 58.000 0.159 0.000 1.221 38 F CB -0.256 38.870 39.000 0.210 0.000 0.936 38 F HN 0.485 nan 8.300 nan 0.000 0.557 39 N N -0.301 118.603 118.700 0.341 0.000 2.778 39 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 39 N C 0.036 175.630 175.510 0.140 0.000 1.069 39 N CA 1.063 54.255 53.050 0.237 0.000 0.831 39 N CB -1.108 37.507 38.487 0.213 0.000 1.142 39 N HN 0.568 nan 8.380 nan 0.000 0.573 40 T N 0.870 115.486 114.554 0.103 0.000 2.913 40 T HA 0.402 4.752 4.350 -0.000 0.000 0.297 40 T C 0.500 175.217 174.700 0.029 0.000 1.029 40 T CA -0.121 62.015 62.100 0.060 0.000 1.104 40 T CB 2.142 71.034 68.868 0.041 0.000 0.964 40 T HN -0.072 nan 8.240 nan 0.000 0.532 41 V N 4.535 124.462 119.914 0.021 0.000 2.487 41 V HA 0.485 4.605 4.120 -0.000 0.000 0.298 41 V C -0.230 175.861 176.094 -0.005 0.000 1.028 41 V CA -0.686 61.618 62.300 0.006 0.000 0.860 41 V CB 1.515 33.337 31.823 -0.003 0.000 0.991 41 V HN 0.755 nan 8.190 nan 0.000 0.427 42 I N 5.190 125.755 120.570 -0.009 0.000 2.537 42 I HA 0.454 4.624 4.170 -0.000 0.000 0.276 42 I C 0.082 176.196 176.117 -0.006 0.000 1.063 42 I CA -0.364 60.930 61.300 -0.009 0.000 1.144 42 I CB 1.145 39.134 38.000 -0.017 0.000 1.252 42 I HN 0.448 nan 8.210 nan 0.000 0.480 43 R N 3.823 124.318 120.500 -0.009 0.000 2.230 43 R HA 0.356 4.696 4.340 -0.000 0.000 0.337 43 R C 0.673 176.991 176.300 0.030 0.000 1.063 43 R CA -0.303 55.785 56.100 -0.020 0.000 0.935 43 R CB 1.226 31.459 30.300 -0.112 0.000 1.121 43 R HN 0.733 nan 8.270 nan 0.000 0.486 44 G N 2.472 111.263 108.800 -0.016 0.000 3.714 44 G HA2 0.005 3.965 3.960 -0.000 0.000 0.276 44 G HA3 0.005 3.965 3.960 -0.000 0.000 0.276 44 G C 0.071 174.921 174.900 -0.082 0.000 1.058 44 G CA -0.469 44.615 45.100 -0.027 0.000 1.700 44 G HN 0.654 nan 8.290 nan 0.000 0.605 45 D N -0.431 119.857 120.400 -0.186 0.000 2.469 45 D HA 0.044 4.684 4.640 -0.000 0.000 0.213 45 D C 1.402 177.568 176.300 -0.223 0.000 1.135 45 D CA -0.057 53.655 54.000 -0.481 0.000 0.834 45 D CB 0.557 40.676 40.800 -1.135 0.000 1.009 45 D HN 0.196 nan 8.370 nan 0.000 0.507 46 V N -0.360 119.465 119.914 -0.149 0.000 3.090 46 V HA 0.658 4.778 4.120 -0.000 0.000 0.237 46 V C 0.801 176.840 176.094 -0.091 0.000 1.209 46 V CA 0.749 62.971 62.300 -0.130 0.000 1.209 46 V CB 0.577 32.231 31.823 -0.282 0.000 0.971 46 V HN 0.441 nan 8.190 nan 0.000 0.477 47 A N 0.263 123.014 122.820 -0.114 0.000 2.606 47 A HA 0.773 5.093 4.320 -0.000 0.000 0.293 47 A C -3.089 174.457 177.584 -0.062 0.000 1.082 47 A CA -1.358 50.634 52.037 -0.075 0.000 0.685 47 A CB 1.098 20.041 19.000 -0.095 0.000 1.284 47 A HN 0.031 nan 8.150 nan 0.000 0.408 48 P HA 0.246 nan 4.420 nan 0.000 0.267 48 P C -0.452 176.825 177.300 -0.039 0.000 1.200 48 P CA 0.544 63.629 63.100 -0.026 0.000 0.772 48 P CB 0.542 32.233 31.700 -0.014 0.000 0.855 49 T N 1.741 116.278 114.554 -0.029 0.000 2.890 49 T HA 0.357 4.707 4.350 -0.000 0.000 0.295 49 T C -0.520 174.168 174.700 -0.021 0.000 0.993 49 T CA -0.368 61.713 62.100 -0.032 0.000 0.979 49 T CB 0.837 69.686 68.868 -0.033 0.000 0.967 49 T HN 0.077 nan 8.240 nan 0.000 0.441 50 V N 5.347 125.249 119.914 -0.020 0.000 2.444 50 V HA 0.558 4.678 4.120 -0.000 0.000 0.294 50 V C -0.384 175.701 176.094 -0.014 0.000 1.022 50 V CA -0.795 61.497 62.300 -0.014 0.000 0.850 50 V CB 1.557 33.373 31.823 -0.011 0.000 0.992 50 V HN 0.802 nan 8.190 nan 0.000 0.426 51 I N 4.013 124.576 120.570 -0.013 0.000 2.389 51 I HA 0.525 4.695 4.170 -0.000 0.000 0.288 51 I C 1.182 177.295 176.117 -0.005 0.000 0.999 51 I CA -0.285 61.008 61.300 -0.011 0.000 1.129 51 I CB 1.726 39.718 38.000 -0.014 0.000 1.288 51 I HN 0.722 nan 8.210 nan 0.000 0.444 52 G N 5.783 114.582 108.800 -0.002 0.000 2.418 52 G HA2 0.053 4.013 3.960 -0.000 0.000 0.276 52 G HA3 0.053 4.013 3.960 -0.000 0.000 0.276 52 G C 0.072 174.977 174.900 0.010 0.000 1.442 52 G CA -0.418 44.684 45.100 0.003 0.000 1.066 52 G HN 0.619 nan 8.290 nan 0.000 0.553 53 N N -0.255 118.454 118.700 0.015 0.000 2.508 53 N HA 0.271 5.011 4.740 -0.000 0.000 0.285 53 N C 0.236 175.766 175.510 0.035 0.000 1.144 53 N CA -0.408 52.656 53.050 0.024 0.000 0.978 53 N CB 1.127 39.627 38.487 0.023 0.000 1.180 53 N HN 0.501 nan 8.380 nan 0.000 0.484 54 R N -1.209 119.321 120.500 0.050 0.000 3.502 54 R HA -0.145 4.195 4.340 -0.000 0.000 0.266 54 R C -0.649 175.695 176.300 0.074 0.000 1.077 54 R CA 0.175 56.319 56.100 0.072 0.000 0.718 54 R CB -1.910 28.429 30.300 0.065 0.000 1.120 54 R HN 0.253 nan 8.270 nan 0.000 0.457 55 V N 1.838 121.789 119.914 0.063 0.000 2.644 55 V HA 0.280 4.400 4.120 -0.000 0.000 0.295 55 V C 0.581 176.727 176.094 0.086 0.000 1.053 55 V CA -0.621 61.706 62.300 0.046 0.000 0.987 55 V CB 1.735 33.570 31.823 0.020 0.000 1.006 55 V HN 0.397 nan 8.190 nan 0.000 0.472 56 N N 4.024 122.756 118.700 0.053 0.000 2.296 56 N HA 0.425 5.165 4.740 -0.000 0.000 0.294 56 N C -1.593 173.925 175.510 0.014 0.000 1.033 56 N CA -0.634 52.486 53.050 0.117 0.000 0.839 56 N CB 2.538 41.059 38.487 0.056 0.000 1.395 56 N HN 0.384 nan 8.380 nan 0.000 0.479 57 I N 1.607 122.261 120.570 0.140 0.000 2.390 57 I HA 0.220 4.390 4.170 -0.000 0.000 0.283 57 I C 0.537 176.777 176.117 0.205 0.000 1.016 57 I CA -0.371 60.973 61.300 0.074 0.000 1.151 57 I CB 1.096 39.127 38.000 0.051 0.000 1.293 57 I HN 0.456 nan 8.210 nan 0.000 0.458 58 Q N 3.185 122.969 119.800 -0.027 0.000 2.443 58 Q HA 0.093 4.433 4.340 -0.000 0.000 0.232 58 Q C -0.448 175.662 176.000 0.184 0.000 1.026 58 Q CA -0.488 55.286 55.803 -0.048 0.000 0.924 58 Q CB 0.769 29.213 28.738 -0.489 0.000 1.256 58 Q HN 0.494 nan 8.270 nan 0.000 0.519 59 D N 1.939 122.550 120.400 0.351 0.000 2.629 59 D HA -0.132 4.508 4.640 -0.000 0.000 0.228 59 D C -0.012 176.439 176.300 0.250 0.000 1.127 59 D CA 0.504 54.729 54.000 0.375 0.000 0.855 59 D CB 0.108 41.166 40.800 0.431 0.000 1.180 59 D HN 0.463 nan 8.370 nan 0.000 0.484 60 N N -0.169 118.651 118.700 0.201 0.000 2.776 60 N HA -0.184 4.556 4.740 -0.000 0.000 0.250 60 N C -0.904 174.664 175.510 0.097 0.000 1.112 60 N CA 0.663 53.793 53.050 0.134 0.000 0.733 60 N CB -0.925 37.632 38.487 0.117 0.000 1.097 60 N HN 0.344 nan 8.380 nan 0.000 0.558 61 S N 0.312 116.066 115.700 0.090 0.000 2.672 61 S HA 0.691 5.161 4.470 -0.000 0.000 0.276 61 S C 0.293 174.919 174.600 0.043 0.000 1.207 61 S CA -0.558 57.676 58.200 0.057 0.000 1.002 61 S CB 2.180 65.405 63.200 0.041 0.000 0.998 61 S HN 0.344 nan 8.310 nan 0.000 0.542 62 I N 1.677 122.268 120.570 0.036 0.000 2.512 62 I HA 0.543 4.713 4.170 -0.000 0.000 0.287 62 I C -2.109 174.033 176.117 0.042 0.000 1.069 62 I CA -0.567 60.752 61.300 0.031 0.000 1.056 62 I CB 0.998 39.015 38.000 0.028 0.000 1.229 62 I HN 0.329 nan 8.210 nan 0.000 0.429 63 L N 8.463 129.704 121.223 0.030 0.000 2.333 63 L HA 0.655 4.995 4.340 -0.000 0.000 0.280 63 L C -0.280 176.625 176.870 0.058 0.000 1.004 63 L CA -0.230 54.627 54.840 0.029 0.000 0.820 63 L CB 1.305 43.365 42.059 0.002 0.000 1.247 63 L HN 0.709 nan 8.230 nan 0.000 0.416 64 H N 1.028 120.006 119.070 -0.153 0.000 2.984 64 H HA 0.695 5.251 4.556 0.000 0.000 0.277 64 H C -1.423 173.594 175.328 -0.518 0.000 1.502 64 H CA -0.727 55.158 56.048 -0.272 0.000 1.195 64 H CB 2.313 31.955 29.762 -0.200 0.000 1.866 64 H HN 0.579 nan 8.280 nan 0.000 0.594 65 Q N -0.094 119.077 119.800 -1.048 0.000 2.693 65 Q HA 0.402 4.742 4.340 -0.000 0.000 0.306 65 Q C -1.400 174.173 176.000 -0.710 0.000 0.969 65 Q CA -0.993 54.317 55.803 -0.821 0.000 0.757 65 Q CB 2.229 30.721 28.738 -0.410 0.000 1.494 65 Q HN 0.628 nan 8.270 nan 0.000 0.459 66 S N -1.627 113.908 115.700 -0.275 0.000 2.600 66 S HA 0.824 5.294 4.470 -0.000 0.000 0.300 66 S C -2.738 171.814 174.600 -0.081 0.000 1.087 66 S CA -1.915 56.247 58.200 -0.063 0.000 0.965 66 S CB 1.326 64.576 63.200 0.084 0.000 1.089 66 S HN 0.305 nan 8.310 nan 0.000 0.496 67 P HA 0.148 nan 4.420 nan 0.000 0.258 67 P C -0.322 176.962 177.300 -0.026 0.000 1.172 67 P CA 0.862 63.943 63.100 -0.032 0.000 0.762 67 P CB -0.473 31.221 31.700 -0.011 0.000 0.764 68 N N 0.697 119.379 118.700 -0.029 0.000 2.782 68 N HA -0.224 4.516 4.740 -0.000 0.000 0.251 68 N C -0.798 174.697 175.510 -0.025 0.000 1.101 68 N CA 0.719 53.756 53.050 -0.022 0.000 0.764 68 N CB -1.968 36.512 38.487 -0.012 0.000 1.122 68 N HN 0.560 nan 8.380 nan 0.000 0.561 69 N N 0.458 119.135 118.700 -0.039 0.000 2.682 69 N HA 0.228 4.968 4.740 -0.000 0.000 0.252 69 N C -2.799 172.676 175.510 -0.058 0.000 1.081 69 N CA -1.370 51.658 53.050 -0.038 0.000 0.844 69 N CB 1.587 40.058 38.487 -0.027 0.000 1.167 69 N HN 0.037 nan 8.380 nan 0.000 0.523 70 P HA -0.041 nan 4.420 nan 0.000 0.269 70 P C -0.775 176.492 177.300 -0.056 0.000 1.215 70 P CA -0.422 62.647 63.100 -0.052 0.000 0.780 70 P CB 1.127 32.807 31.700 -0.033 0.000 0.898 71 L N 3.750 124.934 121.223 -0.063 0.000 2.262 71 L HA 0.391 4.731 4.340 -0.000 0.000 0.288 71 L C -0.691 176.157 176.870 -0.037 0.000 1.035 71 L CA -0.299 54.506 54.840 -0.058 0.000 0.820 71 L CB -0.224 41.789 42.059 -0.076 0.000 1.204 71 L HN 0.166 nan 8.230 nan 0.000 0.424 72 I N 7.019 127.572 120.570 -0.028 0.000 2.406 72 I HA 0.395 4.565 4.170 -0.000 0.000 0.290 72 I C -0.415 175.691 176.117 -0.018 0.000 0.999 72 I CA -0.381 60.907 61.300 -0.021 0.000 1.124 72 I CB 1.736 39.727 38.000 -0.016 0.000 1.289 72 I HN 0.548 nan 8.210 nan 0.000 0.441 73 I N 5.690 126.250 120.570 -0.017 0.000 2.493 73 I HA 0.258 4.428 4.170 -0.000 0.000 0.279 73 I C 0.467 176.577 176.117 -0.012 0.000 1.045 73 I CA -0.503 60.787 61.300 -0.017 0.000 1.106 73 I CB 1.403 39.391 38.000 -0.020 0.000 1.216 73 I HN 0.529 nan 8.210 nan 0.000 0.459 74 E N 3.891 124.085 120.200 -0.010 0.000 2.421 74 E HA 0.120 4.469 4.350 -0.000 0.000 0.253 74 E C -0.585 176.014 176.600 -0.002 0.000 1.277 74 E CA -0.741 55.657 56.400 -0.004 0.000 0.968 74 E CB 0.709 30.408 29.700 -0.003 0.000 1.040 74 E HN 0.390 nan 8.360 nan 0.000 0.512 75 D N -0.181 120.221 120.400 0.004 0.000 2.449 75 D HA 0.056 4.696 4.640 -0.000 0.000 0.236 75 D C 1.046 177.352 176.300 0.010 0.000 1.149 75 D CA 1.209 55.215 54.000 0.010 0.000 0.878 75 D CB 0.544 41.352 40.800 0.013 0.000 1.198 75 D HN 0.750 nan 8.370 nan 0.000 0.446 76 G N 0.495 109.305 108.800 0.017 0.000 2.175 76 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.265 76 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.265 76 G C 0.463 175.363 174.900 0.000 0.000 0.979 76 G CA 0.412 45.523 45.100 0.018 0.000 0.663 76 G HN 0.484 nan 8.290 nan 0.000 0.533 77 V N 0.766 120.673 119.914 -0.012 0.000 2.715 77 V HA 0.489 4.609 4.120 -0.000 0.000 0.299 77 V C 0.860 176.914 176.094 -0.067 0.000 1.054 77 V CA 0.815 63.092 62.300 -0.040 0.000 1.077 77 V CB 1.553 33.352 31.823 -0.040 0.000 0.972 77 V HN 0.289 nan 8.190 nan 0.000 0.484 78 T N 4.085 118.570 114.554 -0.115 0.000 2.809 78 T HA 0.467 4.817 4.350 -0.000 0.000 0.284 78 T C -0.677 173.892 174.700 -0.217 0.000 0.992 78 T CA -0.269 61.718 62.100 -0.189 0.000 0.957 78 T CB 1.382 70.121 68.868 -0.214 0.000 0.942 78 T HN 0.661 nan 8.240 nan 0.000 0.439 79 V N 3.361 123.142 119.914 -0.223 0.000 2.407 79 V HA 0.883 5.003 4.120 -0.000 0.000 0.291 79 V C 0.494 176.431 176.094 -0.262 0.000 1.018 79 V CA -0.300 61.881 62.300 -0.198 0.000 0.842 79 V CB 0.938 32.691 31.823 -0.117 0.000 0.996 79 V HN 0.907 nan 8.190 nan 0.000 0.426 80 G N 5.093 113.729 108.800 -0.274 0.000 2.712 80 G HA2 0.187 4.147 3.960 -0.000 0.000 0.258 80 G HA3 0.187 4.147 3.960 -0.000 0.000 0.258 80 G C 0.029 174.776 174.900 -0.255 0.000 1.241 80 G CA -0.424 44.469 45.100 -0.345 0.000 0.923 80 G HN 0.949 nan 8.290 nan 0.000 0.548 81 H N -0.591 118.440 119.070 -0.065 0.000 2.948 81 H HA -0.008 4.548 4.556 0.000 0.000 0.351 81 H C 0.803 176.129 175.328 -0.003 0.000 1.079 81 H CA 0.880 56.919 56.048 -0.016 0.000 1.407 81 H CB 0.392 30.154 29.762 0.001 0.000 1.373 81 H HN 0.689 nan 8.280 nan 0.000 0.605 82 Q N 0.068 119.955 119.800 0.144 0.000 2.435 82 Q HA -0.173 4.167 4.340 -0.000 0.000 0.312 82 Q C -1.329 174.701 176.000 0.051 0.000 1.333 82 Q CA -0.048 55.807 55.803 0.087 0.000 0.883 82 Q CB -0.683 28.104 28.738 0.082 0.000 1.170 82 Q HN 0.363 nan 8.270 nan 0.000 0.443 83 V N 1.550 121.483 119.914 0.032 0.000 2.532 83 V HA 0.475 4.595 4.120 -0.000 0.000 0.295 83 V C 0.431 176.540 176.094 0.023 0.000 1.041 83 V CA -0.448 61.860 62.300 0.012 0.000 0.926 83 V CB 1.863 33.673 31.823 -0.021 0.000 0.992 83 V HN 0.278 nan 8.190 nan 0.000 0.457 84 I N 5.628 126.215 120.570 0.029 0.000 2.330 84 I HA 0.400 4.570 4.170 -0.000 0.000 0.289 84 I C -0.670 175.482 176.117 0.058 0.000 1.001 84 I CA -0.211 61.120 61.300 0.050 0.000 1.193 84 I CB 1.081 39.114 38.000 0.055 0.000 1.345 84 I HN 0.299 nan 8.210 nan 0.000 0.461 85 L N 6.508 127.770 121.223 0.065 0.000 2.316 85 L HA 0.421 4.761 4.340 -0.000 0.000 0.280 85 L C -0.360 176.565 176.870 0.092 0.000 1.006 85 L CA -0.462 54.412 54.840 0.057 0.000 0.836 85 L CB 1.041 43.110 42.059 0.016 0.000 1.221 85 L HN 0.570 nan 8.230 nan 0.000 0.418 86 H N 3.463 122.540 119.070 0.011 0.000 2.792 86 H HA 0.161 4.717 4.556 -0.000 0.000 0.298 86 H C 0.074 175.391 175.328 -0.017 0.000 1.042 86 H CA -0.114 55.940 56.048 0.009 0.000 1.300 86 H CB 1.473 31.246 29.762 0.019 0.000 1.431 86 H HN 0.746 nan 8.280 nan 0.000 0.496 87 S N 1.751 117.378 115.700 -0.121 0.000 3.581 87 S HA -0.214 4.256 4.470 -0.000 0.000 0.354 87 S C 0.441 175.034 174.600 -0.011 0.000 1.059 87 S CA 0.663 58.821 58.200 -0.070 0.000 1.060 87 S CB -1.239 61.937 63.200 -0.040 0.000 0.908 87 S HN 0.831 nan 8.310 nan 0.000 0.475 88 A N 0.819 123.636 122.820 -0.005 0.000 2.302 88 A HA 0.718 5.038 4.320 -0.000 0.000 0.285 88 A C 0.278 177.856 177.584 -0.010 0.000 1.105 88 A CA -0.352 51.687 52.037 0.002 0.000 0.816 88 A CB 0.439 19.444 19.000 0.008 0.000 1.067 88 A HN 0.418 nan 8.150 nan 0.000 0.489 89 I N 2.669 123.235 120.570 -0.007 0.000 2.359 89 I HA 0.258 4.428 4.170 -0.000 0.000 0.284 89 I C -0.668 175.443 176.117 -0.009 0.000 1.018 89 I CA -0.264 61.030 61.300 -0.009 0.000 1.173 89 I CB 0.837 38.834 38.000 -0.006 0.000 1.326 89 I HN 0.223 nan 8.210 nan 0.000 0.462 90 V N 6.966 126.872 119.914 -0.013 0.000 2.334 90 V HA 0.415 4.535 4.120 -0.000 0.000 0.281 90 V C 0.615 176.701 176.094 -0.013 0.000 1.016 90 V CA -0.919 61.371 62.300 -0.016 0.000 0.832 90 V CB 1.276 33.083 31.823 -0.026 0.000 0.999 90 V HN 0.578 nan 8.190 nan 0.000 0.439 91 R N 2.673 123.168 120.500 -0.009 0.000 2.707 91 R HA 0.233 4.572 4.340 -0.000 0.000 0.270 91 R C 0.450 176.747 176.300 -0.005 0.000 1.083 91 R CA -0.595 55.503 56.100 -0.004 0.000 1.182 91 R CB 0.418 30.719 30.300 0.001 0.000 1.084 91 R HN 0.626 nan 8.270 nan 0.000 0.528 92 K N 2.188 122.588 120.400 -0.000 0.000 2.548 92 K HA -0.251 4.069 4.320 -0.000 0.000 0.277 92 K C -0.078 176.524 176.600 0.003 0.000 1.001 92 K CA 0.675 56.964 56.287 0.002 0.000 1.102 92 K CB 0.150 32.654 32.500 0.006 0.000 0.848 92 K HN 0.497 nan 8.250 nan 0.000 0.487 93 N N -0.527 118.174 118.700 0.001 0.000 2.815 93 N HA -0.232 4.508 4.740 -0.000 0.000 0.247 93 N C -0.455 175.052 175.510 -0.006 0.000 1.030 93 N CA 1.322 54.374 53.050 0.003 0.000 0.881 93 N CB -1.457 37.040 38.487 0.016 0.000 1.134 93 N HN 0.673 nan 8.380 nan 0.000 0.582 94 A N 0.353 123.162 122.820 -0.019 0.000 2.346 94 A HA 0.597 4.917 4.320 -0.000 0.000 0.252 94 A C 0.429 177.957 177.584 -0.093 0.000 1.089 94 A CA -0.075 51.940 52.037 -0.035 0.000 0.797 94 A CB 0.548 19.528 19.000 -0.033 0.000 1.047 94 A HN 0.324 nan 8.150 nan 0.000 0.494 95 L N 1.507 122.629 121.223 -0.168 0.000 2.409 95 L HA 0.512 4.852 4.340 -0.000 0.000 0.272 95 L C -1.479 175.152 176.870 -0.398 0.000 0.980 95 L CA -0.723 53.923 54.840 -0.322 0.000 0.826 95 L CB 1.384 43.153 42.059 -0.485 0.000 1.268 95 L HN 0.535 nan 8.230 nan 0.000 0.407 96 I N 4.782 125.168 120.570 -0.307 0.000 2.328 96 I HA 0.335 4.505 4.170 -0.000 0.000 0.287 96 I C 1.065 177.024 176.117 -0.262 0.000 1.012 96 I CA -0.283 60.873 61.300 -0.240 0.000 1.195 96 I CB 0.750 38.665 38.000 -0.142 0.000 1.350 96 I HN 0.691 nan 8.210 nan 0.000 0.464 97 G N 7.258 115.903 108.800 -0.258 0.000 2.484 97 G HA2 0.227 4.187 3.960 -0.000 0.000 0.235 97 G HA3 0.227 4.187 3.960 -0.000 0.000 0.235 97 G C 0.582 175.430 174.900 -0.088 0.000 1.282 97 G CA -0.621 44.378 45.100 -0.168 0.000 0.857 97 G HN 0.747 nan 8.290 nan 0.000 0.571 98 M N 1.263 120.830 119.600 -0.055 0.000 2.250 98 M HA 0.378 4.858 4.480 -0.000 0.000 0.337 98 M C 1.141 177.457 176.300 0.026 0.000 1.161 98 M CA 0.907 56.208 55.300 0.001 0.000 1.088 98 M CB 0.178 32.834 32.600 0.092 0.000 1.639 98 M HN 1.511 nan 8.290 nan 0.000 0.447 99 G N 2.376 111.197 108.800 0.035 0.000 2.160 99 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.251 99 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.251 99 G C -0.126 174.785 174.900 0.019 0.000 1.008 99 G CA 0.335 45.454 45.100 0.032 0.000 0.724 99 G HN 0.899 nan 8.290 nan 0.000 0.514 100 S N -0.755 114.949 115.700 0.007 0.000 2.654 100 S HA 0.778 5.248 4.470 -0.000 0.000 0.283 100 S C 0.230 174.834 174.600 0.007 0.000 1.180 100 S CA -0.441 57.761 58.200 0.003 0.000 1.021 100 S CB 1.608 64.801 63.200 -0.011 0.000 1.018 100 S HN 0.378 nan 8.310 nan 0.000 0.532 101 I N 2.687 123.262 120.570 0.009 0.000 2.439 101 I HA 0.331 4.501 4.170 -0.000 0.000 0.283 101 I C -1.136 174.990 176.117 0.015 0.000 1.023 101 I CA -0.413 60.895 61.300 0.015 0.000 1.100 101 I CB 1.186 39.193 38.000 0.011 0.000 1.238 101 I HN 0.334 nan 8.210 nan 0.000 0.445 102 I N 7.255 127.838 120.570 0.022 0.000 2.328 102 I HA 0.394 4.564 4.170 -0.000 0.000 0.287 102 I C 0.189 176.332 176.117 0.044 0.000 1.012 102 I CA -0.355 60.959 61.300 0.022 0.000 1.195 102 I CB 0.962 38.969 38.000 0.012 0.000 1.350 102 I HN 0.418 nan 8.210 nan 0.000 0.464 103 L N 4.155 125.399 121.223 0.035 0.000 2.469 103 L HA 0.325 4.665 4.340 -0.000 0.000 0.253 103 L C 0.649 177.554 176.870 0.058 0.000 1.143 103 L CA -0.895 53.973 54.840 0.047 0.000 0.804 103 L CB 0.473 42.539 42.059 0.012 0.000 1.214 103 L HN 0.476 nan 8.230 nan 0.000 0.476 104 D N 1.756 122.205 120.400 0.083 0.000 2.772 104 D HA -0.105 4.535 4.640 -0.000 0.000 0.227 104 D C 0.610 176.933 176.300 0.037 0.000 1.114 104 D CA 0.736 54.784 54.000 0.080 0.000 0.832 104 D CB 0.246 41.100 40.800 0.090 0.000 1.154 104 D HN 0.510 nan 8.370 nan 0.000 0.514 105 R N -0.473 120.042 120.500 0.025 0.000 3.977 105 R HA -0.221 4.119 4.340 -0.000 0.000 0.428 105 R C 0.268 176.574 176.300 0.010 0.000 1.079 105 R CA 0.945 57.052 56.100 0.012 0.000 1.269 105 R CB -1.620 28.686 30.300 0.010 0.000 1.856 105 R HN 0.585 nan 8.270 nan 0.000 0.551 106 A N 1.924 124.753 122.820 0.014 0.000 2.445 106 A HA 0.257 4.577 4.320 -0.000 0.000 0.242 106 A C 0.255 177.843 177.584 0.007 0.000 1.075 106 A CA 0.169 52.212 52.037 0.011 0.000 0.777 106 A CB 0.372 19.380 19.000 0.013 0.000 1.013 106 A HN 0.292 nan 8.150 nan 0.000 0.493 107 E N 1.927 122.131 120.200 0.006 0.000 2.224 107 E HA 0.452 4.802 4.350 -0.000 0.000 0.265 107 E C -1.341 175.261 176.600 0.004 0.000 0.878 107 E CA -0.706 55.696 56.400 0.003 0.000 0.759 107 E CB 0.828 30.530 29.700 0.003 0.000 1.164 107 E HN 0.487 nan 8.360 nan 0.000 0.414 108 I N 4.110 124.680 120.570 0.001 0.000 2.297 108 I HA 0.270 4.440 4.170 -0.000 0.000 0.291 108 I C 1.064 177.184 176.117 0.003 0.000 1.033 108 I CA -0.307 60.994 61.300 0.001 0.000 1.253 108 I CB 0.258 38.253 38.000 -0.009 0.000 1.396 108 I HN 0.629 nan 8.210 nan 0.000 0.476 109 G N 5.233 114.039 108.800 0.010 0.000 2.630 109 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.236 109 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.236 109 G C 0.213 175.120 174.900 0.013 0.000 1.248 109 G CA -0.394 44.713 45.100 0.012 0.000 0.844 109 G HN 0.688 nan 8.290 nan 0.000 0.588 110 E N 0.055 120.262 120.200 0.012 0.000 2.608 110 E HA 0.093 4.443 4.350 -0.000 0.000 0.259 110 E C 1.531 178.144 176.600 0.021 0.000 0.951 110 E CA 1.230 57.638 56.400 0.013 0.000 0.945 110 E CB 0.071 29.779 29.700 0.013 0.000 0.916 110 E HN 0.995 nan 8.360 nan 0.000 0.477 111 G N 2.667 111.480 108.800 0.022 0.000 2.212 111 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.267 111 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.267 111 G C 0.370 175.306 174.900 0.061 0.000 1.002 111 G CA 0.461 45.583 45.100 0.037 0.000 0.729 111 G HN 0.771 nan 8.290 nan 0.000 0.517 112 A N -0.721 122.130 122.820 0.051 0.000 2.366 112 A HA 0.703 5.023 4.320 -0.000 0.000 0.249 112 A C -0.247 177.409 177.584 0.120 0.000 1.084 112 A CA 0.103 52.189 52.037 0.082 0.000 0.794 112 A CB 0.637 19.669 19.000 0.053 0.000 1.034 112 A HN 1.301 nan 8.150 nan 0.000 0.491 113 F N 2.071 122.017 119.950 -0.006 0.000 2.496 113 F HA 0.491 5.018 4.527 -0.000 0.000 0.341 113 F C -0.789 175.006 175.800 -0.007 0.000 1.134 113 F CA -1.012 56.983 58.000 -0.008 0.000 0.968 113 F CB 1.028 40.025 39.000 -0.006 0.000 1.205 113 F HN 0.311 nan 8.300 nan 0.000 0.436 114 I N 5.578 126.157 120.570 0.015 0.000 2.304 114 I HA 0.255 4.425 4.170 -0.000 0.000 0.291 114 I C 0.970 177.164 176.117 0.128 0.000 1.018 114 I CA -0.295 61.054 61.300 0.082 0.000 1.260 114 I CB 0.602 38.588 38.000 -0.023 0.000 1.390 114 I HN 0.686 nan 8.210 nan 0.000 0.475 115 G N 4.818 113.781 108.800 0.271 0.000 2.491 115 G HA2 0.325 4.285 3.960 -0.000 0.000 0.238 115 G HA3 0.325 4.285 3.960 -0.000 0.000 0.238 115 G C 0.435 175.411 174.900 0.127 0.000 1.277 115 G CA -0.266 44.996 45.100 0.271 0.000 0.851 115 G HN 0.857 nan 8.290 nan 0.000 0.573 116 A N 0.534 123.428 122.820 0.122 0.000 2.586 116 A HA 0.487 4.806 4.320 -0.000 0.000 0.231 116 A C 1.824 179.438 177.584 0.050 0.000 1.055 116 A CA 1.256 53.333 52.037 0.065 0.000 0.756 116 A CB -0.386 18.658 19.000 0.074 0.000 0.988 116 A HN 2.682 nan 8.150 nan 0.000 0.509 117 G N 1.376 110.196 108.800 0.034 0.000 2.203 117 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.263 117 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.263 117 G C 0.486 175.401 174.900 0.026 0.000 1.012 117 G CA 0.678 45.796 45.100 0.029 0.000 0.749 117 G HN 1.160 nan 8.290 nan 0.000 0.512 118 S N -1.087 114.629 115.700 0.026 0.000 2.669 118 S HA 0.732 5.202 4.470 -0.000 0.000 0.270 118 S C 0.077 174.687 174.600 0.016 0.000 1.225 118 S CA -0.358 57.856 58.200 0.024 0.000 0.991 118 S CB 2.017 65.236 63.200 0.033 0.000 0.987 118 S HN 0.786 nan 8.310 nan 0.000 0.552 119 L N 1.888 123.120 121.223 0.015 0.000 2.441 119 L HA 0.556 4.896 4.340 -0.000 0.000 0.270 119 L C -1.723 175.154 176.870 0.011 0.000 0.973 119 L CA -0.586 54.260 54.840 0.011 0.000 0.842 119 L CB 1.167 43.231 42.059 0.007 0.000 1.239 119 L HN 0.392 nan 8.230 nan 0.000 0.406 120 V N 7.051 126.971 119.914 0.011 0.000 2.318 120 V HA 0.383 4.503 4.120 -0.000 0.000 0.271 120 V C -1.831 174.269 176.094 0.009 0.000 1.030 120 V CA -1.438 60.868 62.300 0.011 0.000 0.844 120 V CB 1.039 32.869 31.823 0.012 0.000 1.015 120 V HN 0.640 nan 8.190 nan 0.000 0.460 121 P HA 0.180 nan 4.420 nan 0.000 0.270 121 P C -2.731 174.572 177.300 0.006 0.000 1.223 121 P CA -1.498 61.604 63.100 0.004 0.000 0.785 121 P CB -0.057 31.644 31.700 0.003 0.000 0.923 122 P HA -0.026 nan 4.420 nan 0.000 0.265 122 P C 1.195 178.500 177.300 0.007 0.000 1.187 122 P CA 1.623 64.728 63.100 0.008 0.000 0.766 122 P CB -0.324 31.379 31.700 0.004 0.000 0.820 123 G N 1.283 110.088 108.800 0.009 0.000 2.257 123 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.267 123 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.267 123 G C 0.422 175.326 174.900 0.007 0.000 0.984 123 G CA 0.553 45.657 45.100 0.007 0.000 0.626 123 G HN 0.682 nan 8.290 nan 0.000 0.540 124 K N 1.116 121.521 120.400 0.008 0.000 2.448 124 K HA 0.413 4.733 4.320 -0.000 0.000 0.278 124 K C 0.310 176.915 176.600 0.009 0.000 1.009 124 K CA 0.114 56.406 56.287 0.008 0.000 0.995 124 K CB 0.534 33.039 32.500 0.009 0.000 0.917 124 K HN 0.095 nan 8.250 nan 0.000 0.481 125 K N 5.483 125.888 120.400 0.009 0.000 2.244 125 K HA 0.341 4.661 4.320 -0.000 0.000 0.260 125 K C -0.908 175.699 176.600 0.012 0.000 0.951 125 K CA -0.725 55.567 56.287 0.009 0.000 0.826 125 K CB 0.831 33.336 32.500 0.008 0.000 1.108 125 K HN 0.538 nan 8.250 nan 0.000 0.433 126 I N 6.179 126.758 120.570 0.014 0.000 2.339 126 I HA 0.301 4.471 4.170 -0.000 0.000 0.290 126 I C -2.196 173.933 176.117 0.019 0.000 0.994 126 I CA -3.010 58.301 61.300 0.019 0.000 1.191 126 I CB 1.069 39.083 38.000 0.024 0.000 1.343 126 I HN 0.238 nan 8.210 nan 0.000 0.458 127 P HA 0.083 nan 4.420 nan 0.000 0.266 127 P C -2.328 174.985 177.300 0.023 0.000 1.195 127 P CA -0.625 62.486 63.100 0.018 0.000 0.768 127 P CB -0.230 31.480 31.700 0.016 0.000 0.838 128 P HA -0.074 nan 4.420 nan 0.000 0.268 128 P C -0.312 177.005 177.300 0.029 0.000 1.208 128 P CA 0.342 63.456 63.100 0.024 0.000 0.777 128 P CB 0.022 31.732 31.700 0.018 0.000 0.875 129 N N -2.223 116.500 118.700 0.038 0.000 2.708 129 N HA -0.166 4.574 4.740 -0.000 0.000 0.249 129 N C -0.095 175.440 175.510 0.042 0.000 1.097 129 N CA 1.552 54.628 53.050 0.042 0.000 0.710 129 N CB -1.789 36.715 38.487 0.029 0.000 1.032 129 N HN 0.716 nan 8.380 nan 0.000 0.551 130 T N -3.097 111.487 114.554 0.051 0.000 2.930 130 T HA 0.665 5.015 4.350 -0.000 0.000 0.290 130 T C -0.497 174.246 174.700 0.073 0.000 1.052 130 T CA -1.116 61.010 62.100 0.043 0.000 1.017 130 T CB 2.241 71.127 68.868 0.032 0.000 1.137 130 T HN 0.137 nan 8.240 nan 0.000 0.511 131 L N 1.846 123.095 121.223 0.043 0.000 2.265 131 L HA 0.792 5.132 4.340 -0.000 0.000 0.289 131 L C -0.252 176.657 176.870 0.064 0.000 1.033 131 L CA -0.556 54.319 54.840 0.059 0.000 0.814 131 L CB 0.306 42.331 42.059 -0.055 0.000 1.203 131 L HN 1.051 nan 8.230 nan 0.000 0.423 132 A N 5.365 128.248 122.820 0.105 0.000 2.330 132 A HA 0.839 5.159 4.320 -0.000 0.000 0.327 132 A C -1.337 176.298 177.584 0.084 0.000 1.155 132 A CA -0.495 51.586 52.037 0.073 0.000 0.803 132 A CB 1.134 20.171 19.000 0.062 0.000 1.208 132 A HN 0.686 nan 8.150 nan 0.000 0.477 133 L N 0.938 122.194 121.223 0.055 0.000 2.424 133 L HA 0.838 5.178 4.340 -0.000 0.000 0.258 133 L C 0.446 177.338 176.870 0.036 0.000 0.995 133 L CA 1.197 56.068 54.840 0.053 0.000 0.821 133 L CB 2.146 44.230 42.059 0.041 0.000 1.383 133 L HN 1.889 nan 8.230 nan 0.000 0.410 134 G N 2.178 110.998 108.800 0.034 0.000 2.610 134 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.304 134 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.304 134 G C -1.107 173.805 174.900 0.020 0.000 1.309 134 G CA -0.691 44.423 45.100 0.024 0.000 0.906 134 G HN 0.628 nan 8.290 nan 0.000 0.521 135 R N 0.899 121.408 120.500 0.015 0.000 2.713 135 R HA 0.409 4.749 4.340 -0.000 0.000 0.282 135 R C -2.293 174.012 176.300 0.008 0.000 1.472 135 R CA -1.128 54.979 56.100 0.011 0.000 1.060 135 R CB 2.039 32.345 30.300 0.010 0.000 1.237 135 R HN 0.697 nan 8.270 nan 0.000 0.484 136 P HA 0.200 nan 4.420 nan 0.000 0.272 136 P C -0.379 176.928 177.300 0.013 0.000 1.223 136 P CA -0.453 62.652 63.100 0.009 0.000 0.784 136 P CB 0.973 32.677 31.700 0.007 0.000 0.923 137 A N 2.978 125.807 122.820 0.016 0.000 2.445 137 A HA 0.413 4.733 4.320 -0.000 0.000 0.242 137 A C 0.446 178.042 177.584 0.020 0.000 1.075 137 A CA -0.131 51.919 52.037 0.022 0.000 0.777 137 A CB 0.018 19.034 19.000 0.027 0.000 1.013 137 A HN 0.661 nan 8.150 nan 0.000 0.493 138 K N 1.196 121.609 120.400 0.022 0.000 2.498 138 K HA 0.576 4.896 4.320 -0.000 0.000 0.254 138 K C -1.402 175.210 176.600 0.021 0.000 0.933 138 K CA -0.871 55.427 56.287 0.019 0.000 0.806 138 K CB 1.519 34.027 32.500 0.013 0.000 1.301 138 K HN 0.237 nan 8.250 nan 0.000 0.432 139 V N 2.552 122.477 119.914 0.019 0.000 2.485 139 V HA -0.024 4.096 4.120 -0.000 0.000 0.287 139 V C 1.314 177.415 176.094 0.012 0.000 1.022 139 V CA -0.184 62.127 62.300 0.019 0.000 1.067 139 V CB 0.586 32.419 31.823 0.017 0.000 0.967 139 V HN 0.792 nan 8.190 nan 0.000 0.479 140 V N 2.254 122.173 119.914 0.008 0.000 3.455 140 V HA 0.409 4.529 4.120 -0.000 0.000 0.250 140 V C 0.647 176.737 176.094 -0.007 0.000 1.230 140 V CA 0.710 63.010 62.300 -0.000 0.000 1.105 140 V CB -0.316 31.504 31.823 -0.004 0.000 0.850 140 V HN 0.969 nan 8.190 nan 0.000 0.461 141 R N -0.288 120.207 120.500 -0.009 0.000 3.034 141 R HA 0.599 4.939 4.340 -0.000 0.000 0.264 141 R C -1.194 175.099 176.300 -0.012 0.000 1.030 141 R CA -0.790 55.301 56.100 -0.015 0.000 0.903 141 R CB 1.179 31.463 30.300 -0.027 0.000 1.414 141 R HN 0.146 nan 8.270 nan 0.000 0.429 142 E N 0.359 120.550 120.200 -0.016 0.000 2.235 142 E HA 0.402 4.752 4.350 -0.000 0.000 0.265 142 E C -0.802 175.784 176.600 -0.024 0.000 0.940 142 E CA -1.028 55.366 56.400 -0.010 0.000 0.819 142 E CB 1.690 31.387 29.700 -0.005 0.000 1.206 142 E HN 0.329 nan 8.360 nan 0.000 0.409 143 L N 2.504 123.718 121.223 -0.016 0.000 2.410 143 L HA 0.161 4.500 4.340 -0.000 0.000 0.273 143 L C 0.922 177.778 176.870 -0.023 0.000 1.152 143 L CA -0.259 54.563 54.840 -0.030 0.000 0.855 143 L CB 0.586 42.648 42.059 0.005 0.000 1.129 143 L HN 0.663 nan 8.230 nan 0.000 0.463 144 T N -1.394 113.138 114.554 -0.037 0.000 2.788 144 T HA 0.133 4.483 4.350 -0.000 0.000 0.287 144 T C 0.961 175.654 174.700 -0.012 0.000 1.007 144 T CA -0.649 61.436 62.100 -0.025 0.000 1.005 144 T CB 0.950 69.799 68.868 -0.033 0.000 1.012 144 T HN 0.664 nan 8.240 nan 0.000 0.530 145 E N 0.630 120.826 120.200 -0.007 0.000 2.118 145 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 145 E C 1.367 177.969 176.600 0.003 0.000 0.992 145 E CA 1.619 58.020 56.400 0.001 0.000 0.804 145 E CB -0.193 29.508 29.700 0.001 0.000 0.741 145 E HN 0.921 nan 8.360 nan 0.000 0.458 146 D N -0.160 120.239 120.400 -0.002 0.000 2.339 146 D HA -0.065 4.575 4.640 -0.000 0.000 0.217 146 D C 0.986 177.287 176.300 0.002 0.000 1.050 146 D CA 0.215 54.216 54.000 0.002 0.000 0.856 146 D CB 0.203 41.002 40.800 -0.001 0.000 0.922 146 D HN -0.075 nan 8.370 nan 0.000 0.518 147 D N 0.340 120.735 120.400 -0.008 0.000 2.162 147 D HA 0.038 4.678 4.640 -0.000 0.000 0.205 147 D C 2.102 178.423 176.300 0.036 0.000 0.964 147 D CA 0.525 54.515 54.000 -0.016 0.000 0.847 147 D CB 0.122 40.884 40.800 -0.063 0.000 0.988 147 D HN 0.286 nan 8.370 nan 0.000 0.480 148 I N 0.624 121.214 120.570 0.034 0.000 2.286 148 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 148 I C 2.594 178.739 176.117 0.048 0.000 1.115 148 I CA 0.745 62.074 61.300 0.049 0.000 1.392 148 I CB -0.105 37.916 38.000 0.035 0.000 1.065 148 I HN -0.093 nan 8.210 nan 0.000 0.418 149 R N 0.793 121.313 120.500 0.035 0.000 2.081 149 R HA -0.241 4.099 4.340 -0.000 0.000 0.235 149 R C 2.276 178.602 176.300 0.043 0.000 1.131 149 R CA 1.758 57.878 56.100 0.033 0.000 0.960 149 R CB -0.078 30.236 30.300 0.022 0.000 0.856 149 R HN 0.172 nan 8.270 nan 0.000 0.436 150 E N 0.471 120.700 120.200 0.049 0.000 2.077 150 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 150 E C 1.880 178.530 176.600 0.084 0.000 0.989 150 E CA 1.699 58.138 56.400 0.064 0.000 0.800 150 E CB -0.118 29.623 29.700 0.068 0.000 0.746 150 E HN 0.314 nan 8.360 nan 0.000 0.452 151 M N 0.050 119.711 119.600 0.102 0.000 2.149 151 M HA -0.175 4.305 4.480 -0.000 0.000 0.261 151 M C 2.173 178.514 176.300 0.069 0.000 1.064 151 M CA 1.885 57.245 55.300 0.100 0.000 1.102 151 M CB -0.248 32.423 32.600 0.119 0.000 1.369 151 M HN 0.050 nan 8.290 nan 0.000 0.408 152 E N 0.785 121.022 120.200 0.061 0.000 2.072 152 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 152 E C 1.930 178.564 176.600 0.057 0.000 0.985 152 E CA 1.537 57.968 56.400 0.052 0.000 0.801 152 E CB -0.200 29.526 29.700 0.043 0.000 0.750 152 E HN 0.318 nan 8.360 nan 0.000 0.452 153 R N 0.026 120.560 120.500 0.057 0.000 2.081 153 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 153 R C 2.460 178.807 176.300 0.077 0.000 1.131 153 R CA 1.587 57.721 56.100 0.056 0.000 0.960 153 R CB -0.382 29.946 30.300 0.047 0.000 0.856 153 R HN 0.296 nan 8.270 nan 0.000 0.436 154 I N 1.201 121.826 120.570 0.092 0.000 2.099 154 I HA -0.355 3.815 4.170 -0.000 0.000 0.239 154 I C 2.535 178.767 176.117 0.192 0.000 1.066 154 I CA 1.951 63.333 61.300 0.137 0.000 1.324 154 I CB -0.365 37.693 38.000 0.097 0.000 1.037 154 I HN 0.299 nan 8.210 nan 0.000 0.401 155 R N 0.868 121.442 120.500 0.123 0.000 2.189 155 R HA -0.136 4.204 4.340 -0.000 0.000 0.223 155 R C 2.279 178.672 176.300 0.155 0.000 1.092 155 R CA 0.975 57.156 56.100 0.136 0.000 0.989 155 R CB -0.505 29.837 30.300 0.070 0.000 0.876 155 R HN 0.319 nan 8.270 nan 0.000 0.457 156 R N 1.661 122.230 120.500 0.116 0.000 2.090 156 R HA -0.136 4.204 4.340 -0.000 0.000 0.228 156 R C 2.060 178.417 176.300 0.094 0.000 1.110 156 R CA 1.804 57.959 56.100 0.092 0.000 0.973 156 R CB 0.001 30.338 30.300 0.062 0.000 0.869 156 R HN 0.623 nan 8.270 nan 0.000 0.440 157 E N -1.161 119.091 120.200 0.086 0.000 2.107 157 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 157 E C 1.485 178.087 176.600 0.003 0.000 0.982 157 E CA 1.116 57.525 56.400 0.014 0.000 0.809 157 E CB -0.503 29.166 29.700 -0.051 0.000 0.756 157 E HN 0.378 nan 8.360 nan 0.000 0.459 158 Y N 0.823 121.176 120.300 0.088 0.000 2.293 158 Y HA -0.114 4.435 4.550 -0.000 0.000 0.291 158 Y C 2.317 178.370 175.900 0.255 0.000 1.137 158 Y CA 0.969 59.176 58.100 0.178 0.000 1.202 158 Y CB 0.107 38.649 38.460 0.135 0.000 0.990 158 Y HN -0.030 nan 8.280 nan 0.000 0.537 159 V N -0.148 119.937 119.914 0.286 0.000 2.358 159 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 159 V C 2.113 178.309 176.094 0.169 0.000 1.047 159 V CA 1.841 64.269 62.300 0.215 0.000 1.035 159 V CB -0.311 31.598 31.823 0.143 0.000 0.658 159 V HN 0.352 nan 8.190 nan 0.000 0.452 160 E N 0.019 120.295 120.200 0.126 0.000 2.072 160 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 160 E C 2.190 178.858 176.600 0.113 0.000 0.985 160 E CA 1.028 57.481 56.400 0.089 0.000 0.801 160 E CB -0.251 29.474 29.700 0.042 0.000 0.750 160 E HN 0.510 nan 8.360 nan 0.000 0.452 161 K N 0.332 120.811 120.400 0.131 0.000 2.097 161 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 161 K C 2.120 178.958 176.600 0.396 0.000 1.050 161 K CA 1.149 57.575 56.287 0.232 0.000 0.938 161 K CB -0.226 32.351 32.500 0.128 0.000 0.718 161 K HN 0.137 nan 8.250 nan 0.000 0.442 162 G N 0.654 109.666 108.800 0.353 0.000 2.418 162 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 162 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 162 G C 1.370 176.097 174.900 -0.287 0.000 1.158 162 G CA 0.294 45.380 45.100 -0.024 0.000 0.771 162 G HN 0.257 nan 8.290 nan 0.000 0.545 163 Q N -0.619 119.164 119.800 -0.029 0.000 2.167 163 Q HA -0.056 4.284 4.340 -0.000 0.000 0.202 163 Q C 2.100 178.052 176.000 -0.081 0.000 0.970 163 Q CA 0.797 56.573 55.803 -0.044 0.000 0.855 163 Q CB -0.433 28.320 28.738 0.025 0.000 0.911 163 Q HN 0.683 nan 8.270 nan 0.000 0.438 164 Y N 0.032 120.243 120.300 -0.149 0.000 2.133 164 Y HA -0.267 4.283 4.550 0.000 0.000 0.287 164 Y C 1.866 177.601 175.900 -0.276 0.000 1.134 164 Y CA 1.501 59.486 58.100 -0.191 0.000 1.133 164 Y CB -0.375 37.961 38.460 -0.207 0.000 0.987 164 Y HN 0.010 nan 8.280 nan 0.000 0.502 165 Y N 0.592 120.743 120.300 -0.248 0.000 2.274 165 Y HA -0.209 4.341 4.550 -0.001 0.000 0.290 165 Y C 2.601 178.162 175.900 -0.565 0.000 1.145 165 Y CA 1.933 59.768 58.100 -0.443 0.000 1.203 165 Y CB -0.440 37.577 38.460 -0.738 0.000 0.984 165 Y HN 0.093 nan 8.280 nan 0.000 0.533 166 K N 0.213 120.280 120.400 -0.556 0.000 2.063 166 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 166 K C 2.283 178.826 176.600 -0.095 0.000 1.048 166 K CA 1.284 57.474 56.287 -0.162 0.000 0.928 166 K CB -0.299 32.162 32.500 -0.065 0.000 0.713 166 K HN 0.256 nan 8.250 nan 0.000 0.442 167 A N 1.218 123.928 122.820 -0.183 0.000 1.902 167 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 167 A C 2.111 179.592 177.584 -0.173 0.000 1.181 167 A CA 1.357 53.286 52.037 -0.179 0.000 0.623 167 A CB -0.639 18.210 19.000 -0.253 0.000 0.818 167 A HN 0.326 nan 8.150 nan 0.000 0.443 168 L N -1.026 120.059 121.223 -0.231 0.000 2.079 168 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 168 L C 2.866 179.719 176.870 -0.029 0.000 1.081 168 L CA 1.695 56.448 54.840 -0.146 0.000 0.752 168 L CB -0.615 41.364 42.059 -0.134 0.000 0.896 168 L HN 0.516 nan 8.230 nan 0.000 0.433 169 Q N -0.372 119.441 119.800 0.023 0.000 2.112 169 Q HA -0.306 4.034 4.340 -0.000 0.000 0.206 169 Q C 2.488 178.497 176.000 0.016 0.000 0.987 169 Q CA 2.682 58.523 55.803 0.063 0.000 0.858 169 Q CB -0.080 28.729 28.738 0.118 0.000 0.905 169 Q HN 0.680 nan 8.270 nan 0.000 0.420 170 Q N 0.138 119.933 119.800 -0.009 0.000 1.896 170 Q HA -0.036 4.303 4.340 -0.000 0.000 0.205 170 Q C 1.537 177.522 176.000 -0.024 0.000 0.978 170 Q CA 1.484 57.276 55.803 -0.018 0.000 0.850 170 Q CB -1.688 27.033 28.738 -0.028 0.000 0.908 170 Q HN 0.648 nan 8.270 nan 0.000 0.431 171 Q N 0.000 119.776 119.800 -0.041 0.000 2.315 171 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 171 Q CA 0.000 55.779 55.803 -0.041 0.000 1.022 171 Q CB 0.000 28.700 28.738 -0.064 0.000 1.108 171 Q HN 0.000 nan 8.270 nan 0.000 0.481