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 3knn_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG DATA SEQUENCE E 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.231 176.300 -0.116 0.000 2.045 5 D CA 0.000 54.040 54.000 0.066 0.000 0.868 5 D CB 0.000 40.777 40.800 -0.038 0.000 0.688 6 F N 0.649 120.605 119.950 0.008 0.000 2.922 6 F HA 0.379 4.906 4.527 -0.000 0.000 0.345 6 F C 1.686 177.488 175.800 0.004 0.000 1.209 6 F CA -0.889 57.114 58.000 0.006 0.000 1.018 6 F CB 0.681 39.685 39.000 0.006 0.000 1.472 6 F HN 0.311 nan 8.300 nan 0.000 0.521 7 E N 0.462 120.802 120.200 0.232 0.000 2.016 7 E HA -0.042 4.308 4.350 -0.000 0.000 0.190 7 E C -0.524 176.135 176.600 0.099 0.000 0.985 7 E CA 1.366 57.836 56.400 0.117 0.000 0.802 7 E CB -0.002 29.751 29.700 0.089 0.000 0.762 7 E HN 0.446 nan 8.360 nan 0.000 0.448 8 E N -0.104 120.155 120.200 0.098 0.000 5.642 8 E HA -0.227 4.123 4.350 -0.000 0.000 0.186 8 E C -1.111 175.509 176.600 0.034 0.000 1.588 8 E CA 0.514 56.949 56.400 0.057 0.000 1.263 8 E CB -0.597 29.145 29.700 0.069 0.000 1.005 8 E HN 0.098 nan 8.360 nan 0.000 0.322 9 K N 5.003 125.414 120.400 0.018 0.000 2.397 9 K HA 0.399 4.719 4.320 -0.000 0.000 0.253 9 K C -0.015 176.582 176.600 -0.005 0.000 0.932 9 K CA -0.996 55.295 56.287 0.006 0.000 0.795 9 K CB 0.829 33.331 32.500 0.003 0.000 1.159 9 K HN 0.371 nan 8.250 nan 0.000 0.424 10 M N 6.162 125.756 119.600 -0.010 0.000 2.120 10 M HA 0.187 4.667 4.480 -0.000 0.000 0.354 10 M C 0.106 176.383 176.300 -0.039 0.000 1.287 10 M CA 0.198 55.485 55.300 -0.023 0.000 1.103 10 M CB 0.281 32.869 32.600 -0.020 0.000 1.623 10 M HN 0.750 nan 8.290 nan 0.000 0.471 11 I N 2.415 122.953 120.570 -0.053 0.000 2.090 11 I HA -0.110 4.060 4.170 -0.000 0.000 0.236 11 I C 1.124 177.195 176.117 -0.077 0.000 1.064 11 I CA 1.171 62.434 61.300 -0.062 0.000 1.324 11 I CB -0.061 37.896 38.000 -0.072 0.000 1.044 11 I HN 0.669 nan 8.210 nan 0.000 0.399 12 L N 0.076 121.232 121.223 -0.112 0.000 2.359 12 L HA 0.607 4.947 4.340 -0.000 0.000 0.256 12 L C -1.380 175.412 176.870 -0.130 0.000 1.026 12 L CA -0.580 54.189 54.840 -0.119 0.000 0.828 12 L CB 2.641 44.619 42.059 -0.135 0.000 1.406 12 L HN 0.000 nan 8.230 nan 0.000 0.413 13 I N 2.257 122.760 120.570 -0.112 0.000 2.692 13 I HA 0.477 4.647 4.170 -0.000 0.000 0.293 13 I C -0.962 175.083 176.117 -0.120 0.000 1.200 13 I CA -0.577 60.655 61.300 -0.114 0.000 1.036 13 I CB 2.529 40.451 38.000 -0.130 0.000 1.258 13 I HN 0.631 nan 8.210 nan 0.000 0.421 14 R N 4.082 124.520 120.500 -0.103 0.000 2.680 14 R HA 0.583 4.923 4.340 -0.000 0.000 0.269 14 R C -1.394 174.884 176.300 -0.037 0.000 1.026 14 R CA -1.077 54.983 56.100 -0.066 0.000 0.889 14 R CB 1.971 32.291 30.300 0.032 0.000 1.241 14 R HN 0.563 nan 8.270 nan 0.000 0.463 15 R N 2.258 122.769 120.500 0.018 0.000 2.280 15 R HA 0.154 4.494 4.340 -0.000 0.000 0.326 15 R C -0.436 176.080 176.300 0.359 0.000 1.080 15 R CA -0.138 56.138 56.100 0.293 0.000 1.002 15 R CB 1.096 31.547 30.300 0.252 0.000 1.136 15 R HN 0.814 nan 8.270 nan 0.000 0.509 16 T N 1.382 116.165 114.554 0.383 0.000 2.833 16 T HA 0.745 5.095 4.350 -0.000 0.000 0.312 16 T C 0.028 174.901 174.700 0.288 0.000 1.085 16 T CA 0.191 62.452 62.100 0.268 0.000 0.955 16 T CB 1.251 70.239 68.868 0.198 0.000 1.353 16 T HN 0.669 nan 8.240 nan 0.000 0.544 17 A N 0.113 123.003 122.820 0.117 0.000 2.791 17 A HA 0.907 5.226 4.320 -0.000 0.000 0.309 17 A C -1.323 176.212 177.584 -0.082 0.000 1.200 17 A CA -0.872 51.135 52.037 -0.050 0.000 0.635 17 A CB 0.902 19.815 19.000 -0.144 0.000 1.393 17 A HN 1.249 nan 8.150 nan 0.000 0.557 18 R N -1.626 118.778 120.500 -0.161 0.000 3.197 18 R HA 0.522 4.862 4.340 -0.000 0.000 0.261 18 R C -1.731 174.485 176.300 -0.141 0.000 1.015 18 R CA -0.839 55.193 56.100 -0.114 0.000 0.949 18 R CB 0.348 30.596 30.300 -0.086 0.000 1.256 18 R HN 0.492 nan 8.270 nan 0.000 0.514 19 M N 2.011 121.553 119.600 -0.096 0.000 2.318 19 M HA 0.436 4.916 4.480 -0.000 0.000 0.347 19 M C -0.640 175.616 176.300 -0.072 0.000 1.175 19 M CA -0.090 55.158 55.300 -0.088 0.000 1.075 19 M CB 1.380 33.943 32.600 -0.062 0.000 1.614 19 M HN 0.686 nan 8.290 nan 0.000 0.456 20 Q N 2.059 121.817 119.800 -0.070 0.000 2.476 20 Q HA 0.407 4.747 4.340 -0.000 0.000 0.236 20 Q C -1.366 174.607 176.000 -0.045 0.000 0.844 20 Q CA -0.255 55.517 55.803 -0.053 0.000 0.972 20 Q CB 1.627 30.331 28.738 -0.057 0.000 1.498 20 Q HN 0.935 nan 8.270 nan 0.000 0.454 21 A N 1.561 124.361 122.820 -0.034 0.000 2.534 21 A HA 0.168 4.488 4.320 -0.000 0.000 0.264 21 A C 1.353 178.922 177.584 -0.026 0.000 0.960 21 A CA 2.132 54.153 52.037 -0.026 0.000 1.000 21 A CB -0.657 18.331 19.000 -0.020 0.000 0.798 21 A HN 1.905 nan 8.150 nan 0.000 0.413 22 G N 0.832 109.619 108.800 -0.022 0.000 2.199 22 G HA2 0.336 4.296 3.960 -0.000 0.000 0.254 22 G HA3 0.336 4.296 3.960 -0.000 0.000 0.254 22 G C 1.427 176.314 174.900 -0.022 0.000 0.982 22 G CA 0.893 45.983 45.100 -0.017 0.000 0.632 22 G HN 3.242 nan 8.290 nan 0.000 0.529 23 G N -1.158 107.620 108.800 -0.037 0.000 2.356 23 G HA2 0.611 4.571 3.960 -0.000 0.000 0.288 23 G HA3 0.611 4.571 3.960 -0.000 0.000 0.288 23 G C -0.788 174.054 174.900 -0.097 0.000 1.302 23 G CA 0.227 45.295 45.100 -0.052 0.000 0.887 23 G HN 1.403 nan 8.290 nan 0.000 0.521 24 R N -0.214 120.192 120.500 -0.156 0.000 2.494 24 R HA 0.830 5.170 4.340 -0.000 0.000 0.305 24 R C -0.317 175.697 176.300 -0.478 0.000 0.959 24 R CA -0.963 54.964 56.100 -0.290 0.000 0.864 24 R CB 2.010 32.114 30.300 -0.327 0.000 1.159 24 R HN 0.570 nan 8.270 nan 0.000 0.446 25 R N 2.206 122.435 120.500 -0.452 0.000 2.787 25 R HA 0.507 4.847 4.340 -0.000 0.000 0.271 25 R C -0.881 175.101 176.300 -0.530 0.000 0.993 25 R CA -0.745 55.111 56.100 -0.405 0.000 0.993 25 R CB 1.241 31.458 30.300 -0.137 0.000 1.155 25 R HN 0.396 nan 8.270 nan 0.000 0.486 26 F N -0.201 119.703 119.950 -0.076 0.000 2.575 26 F HA 0.636 5.163 4.527 -0.000 0.000 0.330 26 F C 0.379 176.070 175.800 -0.182 0.000 1.056 26 F CA -1.087 56.854 58.000 -0.099 0.000 0.964 26 F CB 1.167 40.101 39.000 -0.110 0.000 1.258 26 F HN 0.214 nan 8.300 nan 0.000 0.484 27 R N 0.562 121.117 120.500 0.092 0.000 2.808 27 R HA 0.633 4.973 4.340 -0.000 0.000 0.272 27 R C -2.126 174.293 176.300 0.199 0.000 0.995 27 R CA -0.642 55.468 56.100 0.018 0.000 0.917 27 R CB 1.919 32.256 30.300 0.062 0.000 1.217 27 R HN 0.732 nan 8.270 nan 0.000 0.471 28 F N 0.400 120.430 119.950 0.134 0.000 2.532 28 F HA 0.551 5.078 4.527 -0.000 0.000 0.321 28 F C 0.667 176.580 175.800 0.187 0.000 1.089 28 F CA -1.239 56.844 58.000 0.139 0.000 0.926 28 F CB 2.546 41.608 39.000 0.103 0.000 1.168 28 F HN 0.632 nan 8.300 nan 0.000 0.459 29 G N 1.133 110.192 108.800 0.431 0.000 2.448 29 G HA2 0.717 4.677 3.960 -0.000 0.000 0.324 29 G HA3 0.717 4.677 3.960 -0.000 0.000 0.324 29 G C -1.815 173.279 174.900 0.324 0.000 1.203 29 G CA -0.734 44.706 45.100 0.567 0.000 0.954 29 G HN 0.826 nan 8.290 nan 0.000 0.480 30 A N 1.764 124.755 122.820 0.285 0.000 2.427 30 A HA 0.665 4.985 4.320 -0.000 0.000 0.298 30 A C -1.387 176.078 177.584 -0.198 0.000 1.036 30 A CA -0.524 51.511 52.037 -0.002 0.000 0.701 30 A CB 1.846 20.897 19.000 0.085 0.000 1.250 30 A HN 0.691 nan 8.150 nan 0.000 0.412 31 L N 3.303 124.338 121.223 -0.313 0.000 2.296 31 L HA 0.722 5.061 4.340 -0.000 0.000 0.286 31 L C -0.910 175.892 176.870 -0.113 0.000 1.023 31 L CA -0.238 54.421 54.840 -0.302 0.000 0.812 31 L CB 1.223 43.069 42.059 -0.355 0.000 1.223 31 L HN 0.517 nan 8.230 nan 0.000 0.421 32 V N 5.058 124.947 119.914 -0.043 0.000 2.789 32 V HA 0.576 4.696 4.120 -0.000 0.000 0.311 32 V C -0.307 175.774 176.094 -0.022 0.000 1.073 32 V CA -0.748 61.541 62.300 -0.018 0.000 0.921 32 V CB 2.711 34.543 31.823 0.016 0.000 1.009 32 V HN 0.452 nan 8.190 nan 0.000 0.426 33 V N 3.909 123.807 119.914 -0.025 0.000 2.628 33 V HA 0.738 4.858 4.120 -0.000 0.000 0.306 33 V C -0.703 175.374 176.094 -0.030 0.000 1.045 33 V CA -0.559 61.720 62.300 -0.035 0.000 0.905 33 V CB 2.075 33.879 31.823 -0.031 0.000 0.997 33 V HN 0.634 nan 8.190 nan 0.000 0.436 34 V N 2.788 122.665 119.914 -0.062 0.000 2.655 34 V HA 0.918 5.038 4.120 -0.000 0.000 0.301 34 V C 0.245 176.278 176.094 -0.103 0.000 1.082 34 V CA 0.013 62.276 62.300 -0.063 0.000 0.899 34 V CB 1.275 33.022 31.823 -0.126 0.000 1.014 34 V HN 1.074 nan 8.190 nan 0.000 0.429 35 G N 2.473 111.315 108.800 0.071 0.000 2.975 35 G HA2 0.698 4.658 3.960 -0.000 0.000 0.291 35 G HA3 0.698 4.658 3.960 -0.000 0.000 0.291 35 G C -0.640 174.539 174.900 0.465 0.000 1.334 35 G CA 0.259 45.469 45.100 0.183 0.000 0.843 35 G HN 0.655 nan 8.290 nan 0.000 0.548 36 D N -2.542 118.054 120.400 0.327 0.000 2.525 36 D HA 0.079 4.719 4.640 -0.000 0.000 0.231 36 D C 0.912 177.252 176.300 0.066 0.000 1.216 36 D CA -0.294 53.801 54.000 0.158 0.000 0.813 36 D CB 0.157 40.979 40.800 0.036 0.000 1.108 36 D HN 0.563 nan 8.370 nan 0.000 0.524 37 R N -0.436 120.108 120.500 0.073 0.000 3.878 37 R HA -0.144 4.196 4.340 -0.000 0.000 0.330 37 R C 0.244 176.561 176.300 0.028 0.000 1.186 37 R CA 1.025 57.148 56.100 0.038 0.000 0.885 37 R CB -1.904 28.411 30.300 0.024 0.000 1.377 37 R HN 0.213 nan 8.270 nan 0.000 0.523 38 Q N -0.742 119.081 119.800 0.039 0.000 2.185 38 Q HA 0.223 4.563 4.340 -0.000 0.000 0.234 38 Q C 1.033 177.054 176.000 0.034 0.000 0.819 38 Q CA 1.095 56.913 55.803 0.026 0.000 0.961 38 Q CB 1.885 30.632 28.738 0.016 0.000 1.140 38 Q HN 0.539 nan 8.270 nan 0.000 0.492 39 G N 1.466 110.293 108.800 0.046 0.000 2.247 39 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.111 39 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.111 39 G C -0.404 174.527 174.900 0.051 0.000 1.045 39 G CA -0.719 44.405 45.100 0.039 0.000 0.715 39 G HN 0.065 nan 8.290 nan 0.000 0.485 40 R N -0.524 120.023 120.500 0.078 0.000 2.518 40 R HA 0.598 4.938 4.340 -0.000 0.000 0.287 40 R C -0.596 175.733 176.300 0.049 0.000 1.135 40 R CA -0.587 55.562 56.100 0.082 0.000 0.967 40 R CB 2.569 32.975 30.300 0.178 0.000 1.212 40 R HN 0.703 nan 8.270 nan 0.000 0.422 41 V N -1.128 118.768 119.914 -0.030 0.000 2.971 41 V HA 0.956 5.076 4.120 -0.000 0.000 0.309 41 V C -0.093 175.922 176.094 -0.131 0.000 1.130 41 V CA -0.948 61.305 62.300 -0.079 0.000 0.964 41 V CB 2.169 33.963 31.823 -0.047 0.000 1.029 41 V HN 0.786 nan 8.190 nan 0.000 0.427 42 G N 1.753 110.450 108.800 -0.172 0.000 2.519 42 G HA2 0.735 4.695 3.960 -0.000 0.000 0.307 42 G HA3 0.735 4.695 3.960 -0.000 0.000 0.307 42 G C -1.942 172.878 174.900 -0.133 0.000 1.266 42 G CA -0.872 44.125 45.100 -0.171 0.000 0.970 42 G HN 0.948 nan 8.290 nan 0.000 0.481 43 L N 1.070 122.213 121.223 -0.133 0.000 2.381 43 L HA 0.878 5.218 4.340 -0.000 0.000 0.274 43 L C 0.078 176.898 176.870 -0.083 0.000 0.988 43 L CA -0.411 54.363 54.840 -0.109 0.000 0.824 43 L CB 1.951 43.919 42.059 -0.151 0.000 1.263 43 L HN 0.839 nan 8.230 nan 0.000 0.410 44 G N 3.278 112.079 108.800 0.001 0.000 2.731 44 G HA2 0.475 4.435 3.960 -0.000 0.000 0.298 44 G HA3 0.475 4.435 3.960 -0.000 0.000 0.298 44 G C -2.108 172.918 174.900 0.210 0.000 1.424 44 G CA -0.400 44.760 45.100 0.099 0.000 1.029 44 G HN 0.310 nan 8.290 nan 0.000 0.518 45 F N 2.052 122.060 119.950 0.096 0.000 2.420 45 F HA 0.780 5.307 4.527 -0.000 0.000 0.342 45 F C 0.385 176.268 175.800 0.138 0.000 1.113 45 F CA -1.573 56.496 58.000 0.115 0.000 1.059 45 F CB 2.023 41.094 39.000 0.119 0.000 1.128 45 F HN 0.570 nan 8.300 nan 0.000 0.475 46 G N 5.179 114.496 108.800 0.862 0.000 2.644 46 G HA2 0.526 4.486 3.960 -0.000 0.000 0.300 46 G HA3 0.526 4.486 3.960 -0.000 0.000 0.300 46 G C -1.512 173.677 174.900 0.481 0.000 1.395 46 G CA -0.781 44.674 45.100 0.592 0.000 0.964 46 G HN 0.464 nan 8.290 nan 0.000 0.511 47 K N 0.746 121.304 120.400 0.264 0.000 2.159 47 K HA 0.839 5.159 4.320 -0.000 0.000 0.266 47 K C -0.006 176.711 176.600 0.195 0.000 0.975 47 K CA -0.146 56.251 56.287 0.183 0.000 0.865 47 K CB 2.156 34.655 32.500 -0.001 0.000 1.087 47 K HN 0.830 nan 8.250 nan 0.000 0.446 48 A N 3.146 126.083 122.820 0.196 0.000 2.599 48 A HA 0.449 4.769 4.320 -0.000 0.000 0.294 48 A C -2.505 175.134 177.584 0.090 0.000 1.055 48 A CA -1.225 50.899 52.037 0.144 0.000 0.683 48 A CB 0.869 19.967 19.000 0.163 0.000 1.278 48 A HN 0.463 nan 8.150 nan 0.000 0.412 49 P HA 0.019 nan 4.420 nan 0.000 0.231 49 P C -0.021 177.176 177.300 -0.172 0.000 1.154 49 P CA 1.717 64.768 63.100 -0.082 0.000 0.762 49 P CB 0.270 31.945 31.700 -0.040 0.000 0.790 50 E N -3.299 116.894 120.200 -0.012 0.000 2.388 50 E HA 0.130 4.479 4.350 -0.000 0.000 0.281 50 E C 0.782 177.627 176.600 0.409 0.000 1.046 50 E CA -0.448 56.033 56.400 0.135 0.000 0.825 50 E CB 0.464 30.208 29.700 0.073 0.000 1.243 50 E HN -0.314 nan 8.360 nan 0.000 0.438 51 V N 1.083 121.352 119.914 0.591 0.000 2.222 51 V HA -0.192 3.928 4.120 -0.000 0.000 0.252 51 V C -1.094 175.100 176.094 0.166 0.000 1.060 51 V CA 2.120 64.584 62.300 0.273 0.000 1.027 51 V CB -1.962 29.919 31.823 0.096 0.000 0.644 51 V HN 0.646 nan 8.190 nan 0.000 0.448 52 P HA -0.190 nan 4.420 nan 0.000 0.210 52 P C 1.883 179.234 177.300 0.085 0.000 1.151 52 P CA 1.764 64.914 63.100 0.083 0.000 0.949 52 P CB -0.323 31.417 31.700 0.068 0.000 0.786 53 L N -0.928 120.348 121.223 0.088 0.000 2.051 53 L HA -0.222 4.118 4.340 -0.000 0.000 0.214 53 L C 2.545 179.483 176.870 0.113 0.000 1.076 53 L CA 2.485 57.373 54.840 0.080 0.000 0.758 53 L CB -2.174 39.929 42.059 0.074 0.000 0.890 53 L HN -0.037 nan 8.230 nan 0.000 0.433 54 A N -0.484 122.432 122.820 0.161 0.000 1.877 54 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 54 A C 2.385 180.075 177.584 0.176 0.000 1.186 54 A CA 2.011 54.172 52.037 0.205 0.000 0.620 54 A CB -1.026 18.132 19.000 0.263 0.000 0.822 54 A HN 0.210 nan 8.150 nan 0.000 0.443 55 V N 0.218 120.209 119.914 0.127 0.000 2.220 55 V HA -0.337 3.783 4.120 -0.000 0.000 0.246 55 V C 2.752 178.899 176.094 0.088 0.000 1.049 55 V CA 2.301 64.656 62.300 0.092 0.000 1.003 55 V CB -1.028 30.830 31.823 0.059 0.000 0.634 55 V HN 0.704 nan 8.190 nan 0.000 0.444 56 Q N 0.554 120.395 119.800 0.069 0.000 2.045 56 Q HA -0.322 4.018 4.340 -0.000 0.000 0.206 56 Q C 2.413 178.448 176.000 0.058 0.000 0.991 56 Q CA 2.586 58.417 55.803 0.047 0.000 0.851 56 Q CB -0.296 28.452 28.738 0.017 0.000 0.911 56 Q HN 0.639 nan 8.270 nan 0.000 0.418 57 K N -0.320 120.116 120.400 0.061 0.000 2.074 57 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 57 K C 1.950 178.596 176.600 0.076 0.000 1.048 57 K CA 1.390 57.690 56.287 0.023 0.000 0.926 57 K CB -0.232 32.343 32.500 0.125 0.000 0.713 57 K HN 0.296 nan 8.250 nan 0.000 0.444 58 A N 0.577 123.518 122.820 0.202 0.000 1.827 58 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 58 A C 2.383 180.068 177.584 0.168 0.000 1.212 58 A CA 2.066 54.257 52.037 0.258 0.000 0.624 58 A CB -1.756 17.354 19.000 0.182 0.000 0.853 58 A HN 0.507 nan 8.150 nan 0.000 0.450 59 G N -1.616 107.247 108.800 0.106 0.000 2.596 59 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.223 59 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.223 59 G C 1.505 176.454 174.900 0.081 0.000 1.120 59 G CA 1.819 46.961 45.100 0.071 0.000 0.752 59 G HN 0.618 nan 8.290 nan 0.000 0.596 60 Y N 0.925 121.182 120.300 -0.072 0.000 2.049 60 Y HA -0.177 4.372 4.550 -0.000 0.000 0.277 60 Y C 2.702 178.547 175.900 -0.092 0.000 1.143 60 Y CA 1.373 59.390 58.100 -0.138 0.000 1.115 60 Y CB -1.027 37.269 38.460 -0.275 0.000 0.975 60 Y HN 0.290 nan 8.280 nan 0.000 0.487 61 Y N 0.293 120.422 120.300 -0.284 0.000 2.241 61 Y HA -0.237 4.313 4.550 -0.000 0.000 0.286 61 Y C 2.708 178.464 175.900 -0.240 0.000 1.166 61 Y CA 1.116 59.006 58.100 -0.350 0.000 1.203 61 Y CB -1.502 36.882 38.460 -0.125 0.000 0.977 61 Y HN 0.262 nan 8.280 nan 0.000 0.529 62 A N 0.893 123.722 122.820 0.014 0.000 1.848 62 A HA -0.314 4.006 4.320 -0.000 0.000 0.217 62 A C 2.286 179.794 177.584 -0.127 0.000 1.220 62 A CA 2.411 54.418 52.037 -0.050 0.000 0.645 62 A CB -1.008 17.965 19.000 -0.044 0.000 0.842 62 A HN 0.459 nan 8.150 nan 0.000 0.451 63 R N -0.715 119.695 120.500 -0.149 0.000 2.198 63 R HA -0.206 4.134 4.340 -0.000 0.000 0.258 63 R C 1.889 178.098 176.300 -0.152 0.000 1.173 63 R CA 1.604 57.596 56.100 -0.182 0.000 0.991 63 R CB -0.466 29.777 30.300 -0.095 0.000 0.879 63 R HN 0.454 nan 8.270 nan 0.000 0.460 64 R N 0.574 120.973 120.500 -0.167 0.000 2.316 64 R HA 0.011 4.351 4.340 -0.000 0.000 0.202 64 R C 0.226 176.460 176.300 -0.109 0.000 1.029 64 R CA 0.411 56.427 56.100 -0.141 0.000 1.018 64 R CB -0.883 29.303 30.300 -0.190 0.000 0.888 64 R HN 0.182 nan 8.270 nan 0.000 0.471 65 N N 0.405 119.031 118.700 -0.123 0.000 2.540 65 N HA 0.219 4.959 4.740 -0.000 0.000 0.275 65 N C -0.703 174.726 175.510 -0.136 0.000 1.053 65 N CA -0.165 52.813 53.050 -0.120 0.000 0.876 65 N CB 0.815 39.222 38.487 -0.133 0.000 1.284 65 N HN -0.239 nan 8.380 nan 0.000 0.518 66 M N 1.453 120.983 119.600 -0.117 0.000 2.758 66 M HA 0.633 5.113 4.480 -0.000 0.000 0.281 66 M C -0.863 175.386 176.300 -0.085 0.000 1.082 66 M CA -1.150 54.079 55.300 -0.119 0.000 0.866 66 M CB 1.298 33.833 32.600 -0.107 0.000 1.662 66 M HN 0.230 nan 8.290 nan 0.000 0.515 67 V N 1.009 120.886 119.914 -0.062 0.000 2.971 67 V HA 0.215 4.335 4.120 -0.000 0.000 0.281 67 V C -1.824 174.260 176.094 -0.018 0.000 1.470 67 V CA -0.731 61.543 62.300 -0.043 0.000 0.966 67 V CB 2.343 34.132 31.823 -0.057 0.000 1.156 67 V HN 0.888 nan 8.190 nan 0.000 0.441 68 E N 5.463 125.658 120.200 -0.007 0.000 2.259 68 E HA 0.559 4.909 4.350 -0.000 0.000 0.281 68 E C -0.853 175.750 176.600 0.004 0.000 1.037 68 E CA -0.470 55.933 56.400 0.006 0.000 0.854 68 E CB 1.677 31.383 29.700 0.010 0.000 1.051 68 E HN 0.425 nan 8.360 nan 0.000 0.409 69 V N 5.348 125.267 119.914 0.008 0.000 2.239 69 V HA 0.240 4.360 4.120 -0.000 0.000 0.267 69 V C -2.153 173.948 176.094 0.013 0.000 1.056 69 V CA -2.030 60.273 62.300 0.005 0.000 0.830 69 V CB 0.696 32.520 31.823 0.001 0.000 1.090 69 V HN 0.725 nan 8.190 nan 0.000 0.459 70 P HA 0.038 nan 4.420 nan 0.000 0.252 70 P C -0.282 177.031 177.300 0.022 0.000 1.183 70 P CA 0.494 63.609 63.100 0.025 0.000 0.973 70 P CB 0.004 31.727 31.700 0.039 0.000 0.990 71 L N 4.096 125.329 121.223 0.017 0.000 2.302 71 L HA 0.151 4.490 4.340 -0.000 0.000 0.285 71 L C 0.962 177.841 176.870 0.015 0.000 1.090 71 L CA -0.387 54.462 54.840 0.014 0.000 0.866 71 L CB 0.207 42.272 42.059 0.011 0.000 1.244 71 L HN 0.168 nan 8.230 nan 0.000 0.435 72 Q N 4.598 124.409 119.800 0.019 0.000 3.026 72 Q HA 0.068 4.408 4.340 -0.000 0.000 0.258 72 Q C -0.301 175.707 176.000 0.013 0.000 1.388 72 Q CA -0.051 55.763 55.803 0.019 0.000 1.000 72 Q CB -0.168 28.586 28.738 0.026 0.000 1.634 72 Q HN 0.734 nan 8.270 nan 0.000 0.571 73 N N -0.196 118.510 118.700 0.010 0.000 3.585 73 N HA -0.186 4.554 4.740 -0.000 0.000 0.280 73 N C 0.640 176.154 175.510 0.006 0.000 1.982 73 N CA 0.101 53.156 53.050 0.008 0.000 2.260 73 N CB -0.198 38.293 38.487 0.007 0.000 0.635 73 N HN 0.729 nan 8.380 nan 0.000 0.546 74 G N 2.082 110.885 108.800 0.005 0.000 2.424 74 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.323 74 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.323 74 G C 0.389 175.290 174.900 0.002 0.000 0.949 74 G CA 1.754 46.856 45.100 0.003 0.000 0.769 74 G HN 0.949 nan 8.290 nan 0.000 0.512 75 T N -1.653 112.902 114.554 0.002 0.000 2.762 75 T HA 0.555 4.905 4.350 -0.000 0.000 0.301 75 T C -0.191 174.508 174.700 -0.002 0.000 1.299 75 T CA -0.230 61.870 62.100 -0.002 0.000 1.005 75 T CB 1.326 70.193 68.868 -0.000 0.000 1.377 75 T HN 0.828 nan 8.240 nan 0.000 0.504 76 I N 3.063 123.626 120.570 -0.013 0.000 2.532 76 I HA 0.491 4.661 4.170 -0.000 0.000 0.292 76 I C -1.322 174.794 176.117 -0.001 0.000 1.014 76 I CA -2.457 58.830 61.300 -0.022 0.000 1.340 76 I CB 2.070 40.031 38.000 -0.065 0.000 1.422 76 I HN 0.482 nan 8.210 nan 0.000 0.528 77 P HA -0.205 nan 4.420 nan 0.000 0.213 77 P C 0.079 177.484 177.300 0.176 0.000 1.176 77 P CA 1.803 64.981 63.100 0.130 0.000 0.919 77 P CB -0.110 31.732 31.700 0.236 0.000 0.791 78 H N -1.035 118.036 119.070 0.002 0.000 3.690 78 H HA 0.594 5.150 4.556 -0.000 0.000 0.330 78 H C -0.622 174.708 175.328 0.003 0.000 1.693 78 H CA -0.833 55.217 56.048 0.003 0.000 1.349 78 H CB 0.022 29.785 29.762 0.003 0.000 1.539 78 H HN -0.065 nan 8.280 nan 0.000 0.757 79 E N 1.179 121.378 120.200 -0.002 0.000 2.165 79 E HA 0.546 4.896 4.350 -0.000 0.000 0.266 79 E C -0.195 176.371 176.600 -0.056 0.000 0.889 79 E CA -0.751 55.609 56.400 -0.066 0.000 0.756 79 E CB 1.945 31.648 29.700 0.004 0.000 1.131 79 E HN 0.679 nan 8.360 nan 0.000 0.411 80 I N -1.949 118.553 120.570 -0.113 0.000 2.865 80 I HA 0.652 4.822 4.170 -0.000 0.000 0.302 80 I C -1.211 174.888 176.117 -0.030 0.000 1.140 80 I CA -1.092 60.178 61.300 -0.050 0.000 1.021 80 I CB 2.560 40.516 38.000 -0.075 0.000 1.233 80 I HN 0.343 nan 8.210 nan 0.000 0.427 81 E N 4.328 124.529 120.200 0.001 0.000 2.199 81 E HA 0.624 4.974 4.350 -0.000 0.000 0.265 81 E C -1.427 175.187 176.600 0.023 0.000 0.882 81 E CA -0.917 55.489 56.400 0.009 0.000 0.759 81 E CB 3.194 32.904 29.700 0.015 0.000 1.148 81 E HN 0.426 nan 8.360 nan 0.000 0.412 82 V N 2.499 122.431 119.914 0.030 0.000 2.555 82 V HA 0.234 4.354 4.120 -0.000 0.000 0.302 82 V C -0.511 175.631 176.094 0.080 0.000 1.038 82 V CA -0.628 61.703 62.300 0.052 0.000 0.887 82 V CB 1.887 33.737 31.823 0.045 0.000 0.991 82 V HN 0.693 nan 8.190 nan 0.000 0.434 83 E N 4.049 124.307 120.200 0.096 0.000 2.114 83 E HA 0.339 4.689 4.350 -0.000 0.000 0.266 83 E C -1.626 175.083 176.600 0.182 0.000 0.896 83 E CA -0.594 55.873 56.400 0.111 0.000 0.750 83 E CB 0.939 30.677 29.700 0.063 0.000 1.121 83 E HN 0.488 nan 8.360 nan 0.000 0.413 84 F N 6.111 126.077 119.950 0.027 0.000 2.303 84 F HA 0.426 4.953 4.527 -0.000 0.000 0.368 84 F C 0.827 176.638 175.800 0.018 0.000 1.105 84 F CA 0.380 58.403 58.000 0.038 0.000 1.153 84 F CB 0.267 39.305 39.000 0.064 0.000 1.362 84 F HN 0.789 nan 8.300 nan 0.000 0.511 85 G N 4.163 112.809 108.800 -0.256 0.000 2.677 85 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.321 85 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.321 85 G C 1.007 175.839 174.900 -0.113 0.000 1.181 85 G CA 0.610 45.556 45.100 -0.258 0.000 0.965 85 G HN 1.313 nan 8.290 nan 0.000 0.548 86 A N -0.324 122.436 122.820 -0.099 0.000 2.169 86 A HA 0.672 4.992 4.320 -0.000 0.000 0.210 86 A C 1.431 179.013 177.584 -0.004 0.000 1.168 86 A CA 1.657 53.667 52.037 -0.043 0.000 0.813 86 A CB 0.084 19.056 19.000 -0.046 0.000 0.861 86 A HN 1.265 nan 8.150 nan 0.000 0.481 87 S N 0.306 116.020 115.700 0.024 0.000 2.585 87 S HA 0.531 5.001 4.470 -0.000 0.000 0.277 87 S C -0.186 174.468 174.600 0.091 0.000 1.241 87 S CA -0.511 57.730 58.200 0.068 0.000 1.041 87 S CB 1.436 64.706 63.200 0.117 0.000 0.987 87 S HN 0.490 nan 8.310 nan 0.000 0.512 88 K N 1.462 121.904 120.400 0.069 0.000 2.512 88 K HA 0.712 5.032 4.320 -0.000 0.000 0.263 88 K C -1.786 174.843 176.600 0.049 0.000 0.966 88 K CA -0.715 55.611 56.287 0.064 0.000 0.851 88 K CB 1.892 34.418 32.500 0.043 0.000 1.395 88 K HN 0.690 nan 8.250 nan 0.000 0.440 89 I N 1.917 122.512 120.570 0.041 0.000 2.913 89 I HA 0.443 4.613 4.170 -0.000 0.000 0.302 89 I C -1.616 174.508 176.117 0.012 0.000 1.246 89 I CA -0.944 60.370 61.300 0.023 0.000 1.010 89 I CB 2.264 40.275 38.000 0.019 0.000 1.259 89 I HN 0.431 nan 8.210 nan 0.000 0.434 90 V N 4.165 124.081 119.914 0.003 0.000 2.540 90 V HA 0.625 4.745 4.120 -0.000 0.000 0.302 90 V C -1.163 174.921 176.094 -0.017 0.000 1.035 90 V CA -0.659 61.639 62.300 -0.005 0.000 0.873 90 V CB 1.488 33.311 31.823 -0.000 0.000 0.992 90 V HN 0.515 nan 8.190 nan 0.000 0.428 91 L N 4.321 125.525 121.223 -0.031 0.000 2.337 91 L HA 0.557 4.897 4.340 -0.000 0.000 0.269 91 L C -0.048 176.790 176.870 -0.053 0.000 1.018 91 L CA -0.127 54.683 54.840 -0.049 0.000 0.876 91 L CB 1.179 43.191 42.059 -0.078 0.000 1.236 91 L HN 0.854 nan 8.230 nan 0.000 0.436 92 K N 6.240 126.620 120.400 -0.034 0.000 2.367 92 K HA 0.509 4.829 4.320 -0.000 0.000 0.263 92 K C -2.511 174.076 176.600 -0.022 0.000 1.000 92 K CA -1.790 54.483 56.287 -0.024 0.000 0.891 92 K CB 1.434 33.928 32.500 -0.010 0.000 1.117 92 K HN 0.201 nan 8.250 nan 0.000 0.443 93 P HA 0.029 nan 4.420 nan 0.000 0.268 93 P C -1.162 176.135 177.300 -0.004 0.000 1.205 93 P CA -0.139 62.953 63.100 -0.015 0.000 0.771 93 P CB 1.347 33.043 31.700 -0.007 0.000 0.858 94 A N 2.717 125.535 122.820 -0.004 0.000 2.354 94 A HA 0.720 5.040 4.320 -0.000 0.000 0.321 94 A C -0.095 177.490 177.584 0.002 0.000 1.125 94 A CA -0.746 51.291 52.037 -0.001 0.000 0.799 94 A CB 1.276 20.275 19.000 -0.002 0.000 1.293 94 A HN 0.594 nan 8.150 nan 0.000 0.452 95 A N 1.689 124.511 122.820 0.003 0.000 2.366 95 A HA 0.656 4.976 4.320 -0.000 0.000 0.249 95 A C -2.282 175.303 177.584 0.002 0.000 1.084 95 A CA -1.253 50.786 52.037 0.004 0.000 0.794 95 A CB -0.761 18.241 19.000 0.004 0.000 1.034 95 A HN 0.606 nan 8.150 nan 0.000 0.491 96 P HA 0.032 nan 4.420 nan 0.000 0.272 96 P C 1.089 178.390 177.300 0.001 0.000 1.210 96 P CA 1.950 65.051 63.100 0.002 0.000 0.789 96 P CB 0.205 31.907 31.700 0.002 0.000 0.849 97 G N 0.025 108.825 108.800 0.001 0.000 2.244 97 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.274 97 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.274 97 G C 1.048 175.948 174.900 -0.000 0.000 1.002 97 G CA 1.113 46.213 45.100 0.000 0.000 0.740 97 G HN 0.536 nan 8.290 nan 0.000 0.516 98 T N -0.165 114.388 114.554 -0.000 0.000 2.894 98 T HA 0.408 4.758 4.350 -0.000 0.000 0.258 98 T C 1.616 176.315 174.700 -0.002 0.000 1.043 98 T CA 1.749 63.849 62.100 -0.001 0.000 1.141 98 T CB -0.248 68.620 68.868 -0.001 0.000 0.873 98 T HN 2.126 nan 8.240 nan 0.000 0.449 99 G N 0.699 109.498 108.800 -0.002 0.000 2.767 99 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.686 99 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.686 99 G C -0.451 174.447 174.900 -0.003 0.000 1.213 99 G CA -0.790 44.309 45.100 -0.002 0.000 0.803 99 G HN 0.337 nan 8.290 nan 0.000 0.603 100 V N 4.221 124.133 119.914 -0.004 0.000 2.364 100 V HA 0.281 4.401 4.120 -0.000 0.000 0.252 100 V C 1.302 177.393 176.094 -0.005 0.000 1.075 100 V CA -0.109 62.188 62.300 -0.005 0.000 1.033 100 V CB 0.289 32.109 31.823 -0.006 0.000 1.116 100 V HN 0.922 nan 8.190 nan 0.000 0.488 101 I N 3.541 124.108 120.570 -0.005 0.000 2.312 101 I HA 0.904 5.073 4.170 -0.000 0.000 0.291 101 I C -0.053 176.061 176.117 -0.006 0.000 1.031 101 I CA -0.134 61.163 61.300 -0.005 0.000 1.293 101 I CB 0.427 38.425 38.000 -0.004 0.000 1.403 101 I HN 0.548 nan 8.210 nan 0.000 0.484 102 A N 4.326 127.142 122.820 -0.006 0.000 2.438 102 A HA 0.775 5.095 4.320 -0.000 0.000 0.301 102 A C -0.327 177.253 177.584 -0.006 0.000 1.101 102 A CA -0.292 51.742 52.037 -0.006 0.000 0.621 102 A CB 0.350 19.345 19.000 -0.008 0.000 1.350 102 A HN 1.098 nan 8.150 nan 0.000 0.496 103 G N -1.199 107.597 108.800 -0.006 0.000 2.507 103 G HA2 0.616 4.576 3.960 -0.000 0.000 0.271 103 G HA3 0.616 4.576 3.960 -0.000 0.000 0.271 103 G C 1.178 176.073 174.900 -0.009 0.000 1.189 103 G CA 0.527 45.623 45.100 -0.006 0.000 0.859 103 G HN 2.041 nan 8.290 nan 0.000 0.542 104 A N 0.597 123.411 122.820 -0.011 0.000 1.900 104 A HA -0.204 4.116 4.320 -0.000 0.000 0.225 104 A C 2.570 180.145 177.584 -0.015 0.000 1.414 104 A CA 2.861 54.889 52.037 -0.014 0.000 0.702 104 A CB -1.075 17.915 19.000 -0.017 0.000 0.845 104 A HN 0.800 nan 8.150 nan 0.000 0.478 105 V N 1.271 121.176 119.914 -0.016 0.000 2.223 105 V HA -0.176 3.944 4.120 -0.000 0.000 0.244 105 V C 0.120 176.206 176.094 -0.015 0.000 1.045 105 V CA 2.402 64.692 62.300 -0.017 0.000 1.000 105 V CB -1.935 29.879 31.823 -0.014 0.000 0.635 105 V HN 0.555 nan 8.190 nan 0.000 0.445 106 P HA -0.207 nan 4.420 nan 0.000 0.221 106 P C 1.516 178.808 177.300 -0.014 0.000 1.145 106 P CA 1.644 64.737 63.100 -0.013 0.000 0.795 106 P CB 0.036 31.730 31.700 -0.009 0.000 0.775 107 R N 0.358 120.851 120.500 -0.012 0.000 2.046 107 R HA 0.078 4.418 4.340 -0.000 0.000 0.223 107 R C 2.472 178.765 176.300 -0.011 0.000 1.179 107 R CA 1.273 57.367 56.100 -0.011 0.000 0.952 107 R CB -1.110 29.184 30.300 -0.009 0.000 0.843 107 R HN -0.043 nan 8.270 nan 0.000 0.439 108 A N 0.990 123.802 122.820 -0.013 0.000 2.082 108 A HA -0.250 4.070 4.320 -0.000 0.000 0.224 108 A C 2.028 179.604 177.584 -0.014 0.000 1.179 108 A CA 2.033 54.062 52.037 -0.013 0.000 0.670 108 A CB -0.694 18.295 19.000 -0.018 0.000 0.817 108 A HN 0.495 nan 8.150 nan 0.000 0.475 109 I N -1.595 118.965 120.570 -0.018 0.000 2.685 109 I HA -0.046 4.124 4.170 -0.000 0.000 0.251 109 I C 2.094 178.201 176.117 -0.016 0.000 1.102 109 I CA 0.396 61.682 61.300 -0.022 0.000 1.442 109 I CB -0.240 37.741 38.000 -0.033 0.000 1.194 109 I HN 0.222 nan 8.210 nan 0.000 0.448 110 L N 1.224 122.437 121.223 -0.016 0.000 2.261 110 L HA -0.211 4.129 4.340 -0.000 0.000 0.216 110 L C 2.400 179.267 176.870 -0.006 0.000 1.114 110 L CA 1.428 56.260 54.840 -0.014 0.000 0.777 110 L CB -0.644 41.406 42.059 -0.016 0.000 0.910 110 L HN 0.435 nan 8.230 nan 0.000 0.440 111 E N 0.397 120.596 120.200 -0.002 0.000 2.030 111 E HA -0.128 4.222 4.350 -0.000 0.000 0.189 111 E C 2.088 178.695 176.600 0.012 0.000 0.974 111 E CA 0.554 56.956 56.400 0.004 0.000 0.807 111 E CB -0.419 29.283 29.700 0.003 0.000 0.771 111 E HN 0.367 nan 8.360 nan 0.000 0.451 112 L N 1.045 122.278 121.223 0.017 0.000 2.549 112 L HA -0.058 4.282 4.340 -0.000 0.000 0.230 112 L C 2.413 179.306 176.870 0.039 0.000 1.162 112 L CA 0.617 55.479 54.840 0.036 0.000 0.834 112 L CB -0.672 41.411 42.059 0.040 0.000 0.947 112 L HN 0.231 nan 8.230 nan 0.000 0.452 113 A N 0.123 122.955 122.820 0.019 0.000 1.930 113 A HA 0.223 4.543 4.320 -0.000 0.000 0.215 113 A C 1.780 179.377 177.584 0.022 0.000 1.176 113 A CA 1.249 53.296 52.037 0.015 0.000 0.632 113 A CB -0.190 18.808 19.000 -0.002 0.000 0.819 113 A HN 0.500 nan 8.150 nan 0.000 0.445 114 G N -2.057 106.753 108.800 0.017 0.000 2.157 114 G HA2 0.014 3.974 3.960 -0.000 0.000 0.118 114 G HA3 0.014 3.974 3.960 -0.000 0.000 0.118 114 G C -0.196 174.709 174.900 0.008 0.000 1.032 114 G CA -0.122 44.987 45.100 0.015 0.000 0.697 114 G HN 0.734 nan 8.290 nan 0.000 0.495 115 V N 0.261 120.177 119.914 0.004 0.000 2.630 115 V HA 0.798 4.918 4.120 -0.000 0.000 0.305 115 V C 1.010 177.104 176.094 -0.000 0.000 1.046 115 V CA 0.544 62.844 62.300 -0.000 0.000 0.934 115 V CB 1.751 33.571 31.823 -0.006 0.000 1.003 115 V HN 0.291 nan 8.190 nan 0.000 0.451 116 T N -0.020 114.533 114.554 -0.001 0.000 3.010 116 T HA 0.180 4.530 4.350 -0.000 0.000 0.252 116 T C -0.160 174.539 174.700 -0.002 0.000 0.963 116 T CA 0.017 62.116 62.100 -0.001 0.000 0.952 116 T CB 0.424 69.293 68.868 0.000 0.000 1.182 116 T HN 0.669 nan 8.240 nan 0.000 0.495 117 D N 1.406 121.804 120.400 -0.002 0.000 2.440 117 D HA 0.598 5.238 4.640 -0.000 0.000 0.252 117 D C -1.308 174.988 176.300 -0.006 0.000 1.180 117 D CA -0.250 53.748 54.000 -0.003 0.000 0.894 117 D CB 2.132 42.931 40.800 -0.001 0.000 1.111 117 D HN 0.166 nan 8.370 nan 0.000 0.544 118 I N 1.209 121.775 120.570 -0.007 0.000 2.827 118 I HA 0.356 4.526 4.170 -0.000 0.000 0.298 118 I C -2.019 174.091 176.117 -0.011 0.000 1.235 118 I CA -0.674 60.619 61.300 -0.012 0.000 1.021 118 I CB 2.283 40.273 38.000 -0.016 0.000 1.259 118 I HN 0.217 nan 8.210 nan 0.000 0.427 119 L N 6.415 127.631 121.223 -0.012 0.000 2.296 119 L HA 0.768 5.108 4.340 -0.000 0.000 0.286 119 L C -0.479 176.384 176.870 -0.012 0.000 1.023 119 L CA -0.306 54.528 54.840 -0.010 0.000 0.812 119 L CB 1.755 43.810 42.059 -0.007 0.000 1.223 119 L HN 0.803 nan 8.230 nan 0.000 0.421 120 T N -0.101 114.448 114.554 -0.010 0.000 2.864 120 T HA 0.762 5.112 4.350 -0.000 0.000 0.299 120 T C -0.967 173.730 174.700 -0.005 0.000 1.166 120 T CA -0.986 61.109 62.100 -0.009 0.000 1.007 120 T CB 2.688 71.549 68.868 -0.011 0.000 1.219 120 T HN 0.346 nan 8.240 nan 0.000 0.506 121 K N 0.353 120.751 120.400 -0.002 0.000 2.561 121 K HA 0.373 4.693 4.320 -0.000 0.000 0.254 121 K C -1.535 175.068 176.600 0.005 0.000 0.942 121 K CA -0.274 56.014 56.287 0.001 0.000 0.818 121 K CB 1.994 34.495 32.500 0.002 0.000 1.306 121 K HN 0.751 nan 8.250 nan 0.000 0.435 122 E N 3.956 124.160 120.200 0.006 0.000 2.180 122 E HA 0.272 4.622 4.350 -0.000 0.000 0.283 122 E C -0.636 175.971 176.600 0.012 0.000 1.061 122 E CA -0.276 56.131 56.400 0.011 0.000 0.861 122 E CB 0.653 30.359 29.700 0.010 0.000 1.056 122 E HN 0.401 nan 8.360 nan 0.000 0.407 123 L N 3.039 124.272 121.223 0.016 0.000 2.346 123 L HA 0.564 4.904 4.340 -0.000 0.000 0.276 123 L C 0.752 177.633 176.870 0.018 0.000 1.006 123 L CA -0.360 54.489 54.840 0.015 0.000 0.817 123 L CB 1.665 43.733 42.059 0.014 0.000 1.272 123 L HN 0.870 nan 8.230 nan 0.000 0.421 124 G N 2.075 110.883 108.800 0.013 0.000 2.503 124 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.235 124 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.235 124 G C -0.188 174.719 174.900 0.011 0.000 1.179 124 G CA -0.010 45.097 45.100 0.011 0.000 0.944 124 G HN 0.668 nan 8.290 nan 0.000 0.580 125 S N 0.391 116.098 115.700 0.012 0.000 2.481 125 S HA 0.472 4.942 4.470 -0.000 0.000 0.276 125 S C 1.327 175.939 174.600 0.018 0.000 1.247 125 S CA 0.313 58.519 58.200 0.010 0.000 1.053 125 S CB 0.544 63.745 63.200 0.002 0.000 0.925 125 S HN 0.585 nan 8.310 nan 0.000 0.491 126 R N 3.293 123.801 120.500 0.013 0.000 2.335 126 R HA 0.116 4.456 4.340 -0.000 0.000 0.223 126 R C 0.646 176.953 176.300 0.012 0.000 0.940 126 R CA -0.179 55.929 56.100 0.014 0.000 1.086 126 R CB -0.126 30.178 30.300 0.007 0.000 1.073 126 R HN 0.650 nan 8.270 nan 0.000 0.504 127 N N 2.127 120.835 118.700 0.013 0.000 2.417 127 N HA -0.048 4.692 4.740 -0.000 0.000 0.272 127 N C -1.882 173.634 175.510 0.010 0.000 1.304 127 N CA -0.967 52.088 53.050 0.009 0.000 0.906 127 N CB 1.124 39.616 38.487 0.008 0.000 1.135 127 N HN -0.122 nan 8.380 nan 0.000 0.483 128 P HA -0.257 nan 4.420 nan 0.000 0.221 128 P C 1.500 178.791 177.300 -0.015 0.000 1.160 128 P CA 1.739 64.829 63.100 -0.017 0.000 0.933 128 P CB 0.167 31.843 31.700 -0.039 0.000 0.793 129 I N -1.115 119.435 120.570 -0.034 0.000 2.069 129 I HA -0.320 3.850 4.170 -0.000 0.000 0.237 129 I C 2.044 178.147 176.117 -0.023 0.000 1.053 129 I CA 1.836 63.108 61.300 -0.047 0.000 1.311 129 I CB -0.924 37.045 38.000 -0.052 0.000 1.030 129 I HN -0.005 nan 8.210 nan 0.000 0.398 130 N N 0.716 119.428 118.700 0.020 0.000 2.364 130 N HA -0.118 4.622 4.740 -0.000 0.000 0.183 130 N C 1.758 177.398 175.510 0.217 0.000 1.022 130 N CA 1.149 54.335 53.050 0.226 0.000 0.883 130 N CB -0.118 38.510 38.487 0.235 0.000 0.965 130 N HN 0.332 nan 8.380 nan 0.000 0.438 131 I N 1.333 121.966 120.570 0.105 0.000 2.163 131 I HA -0.156 4.014 4.170 -0.000 0.000 0.240 131 I C 2.471 178.619 176.117 0.052 0.000 1.081 131 I CA 0.618 61.962 61.300 0.073 0.000 1.353 131 I CB -1.622 36.400 38.000 0.036 0.000 1.054 131 I HN -0.009 nan 8.210 nan 0.000 0.407 132 A N 0.828 123.679 122.820 0.053 0.000 1.852 132 A HA -0.290 4.030 4.320 -0.000 0.000 0.217 132 A C 2.290 179.894 177.584 0.034 0.000 1.215 132 A CA 1.942 54.007 52.037 0.048 0.000 0.641 132 A CB -1.459 17.590 19.000 0.082 0.000 0.838 132 A HN 0.360 nan 8.150 nan 0.000 0.450 133 Y N -0.182 119.978 120.300 -0.233 0.000 2.062 133 Y HA -0.272 4.278 4.550 -0.000 0.000 0.276 133 Y C 3.057 178.610 175.900 -0.579 0.000 1.189 133 Y CA 1.060 58.845 58.100 -0.524 0.000 1.130 133 Y CB -1.179 36.675 38.460 -1.010 0.000 0.959 133 Y HN 0.370 nan 8.280 nan 0.000 0.499 134 A N -0.682 121.985 122.820 -0.255 0.000 1.873 134 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 134 A C 2.363 179.905 177.584 -0.070 0.000 1.193 134 A CA 2.591 54.576 52.037 -0.087 0.000 0.629 134 A CB -1.417 17.647 19.000 0.106 0.000 0.826 134 A HN 0.473 nan 8.150 nan 0.000 0.447 135 T N 0.229 114.753 114.554 -0.051 0.000 2.570 135 T HA -0.262 4.088 4.350 -0.000 0.000 0.266 135 T C 2.000 176.653 174.700 -0.078 0.000 1.071 135 T CA 2.064 64.135 62.100 -0.049 0.000 1.172 135 T CB -0.366 68.477 68.868 -0.041 0.000 0.864 135 T HN 0.345 nan 8.240 nan 0.000 0.421 136 M N 1.101 120.633 119.600 -0.114 0.000 2.308 136 M HA -0.180 4.300 4.480 -0.000 0.000 0.257 136 M C 2.272 178.502 176.300 -0.116 0.000 1.070 136 M CA 1.734 56.953 55.300 -0.136 0.000 1.080 136 M CB -1.509 30.963 32.600 -0.214 0.000 1.274 136 M HN 0.215 nan 8.290 nan 0.000 0.434 137 E N -0.031 120.089 120.200 -0.133 0.000 2.136 137 E HA -0.194 4.156 4.350 -0.000 0.000 0.202 137 E C 2.012 178.587 176.600 -0.042 0.000 1.019 137 E CA 1.725 58.078 56.400 -0.078 0.000 0.819 137 E CB -0.448 29.222 29.700 -0.050 0.000 0.739 137 E HN 0.561 nan 8.360 nan 0.000 0.458 138 A N 1.253 124.047 122.820 -0.043 0.000 1.834 138 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 138 A C 2.442 179.999 177.584 -0.044 0.000 1.203 138 A CA 1.800 53.814 52.037 -0.038 0.000 0.621 138 A CB -1.069 17.904 19.000 -0.045 0.000 0.841 138 A HN 0.233 nan 8.150 nan 0.000 0.446 139 L N -1.193 119.998 121.223 -0.052 0.000 1.965 139 L HA -0.327 4.013 4.340 -0.000 0.000 0.226 139 L C 2.709 179.562 176.870 -0.029 0.000 1.083 139 L CA 2.329 57.142 54.840 -0.045 0.000 0.790 139 L CB -0.847 41.184 42.059 -0.048 0.000 0.898 139 L HN 0.494 nan 8.230 nan 0.000 0.439 140 R N -0.247 120.231 120.500 -0.037 0.000 2.267 140 R HA -0.257 4.083 4.340 -0.000 0.000 0.259 140 R C 2.129 178.427 176.300 -0.003 0.000 1.192 140 R CA 1.924 58.007 56.100 -0.028 0.000 1.013 140 R CB -0.065 30.208 30.300 -0.046 0.000 0.877 140 R HN 0.572 nan 8.270 nan 0.000 0.474 141 Q N -0.659 119.146 119.800 0.008 0.000 2.396 141 Q HA 0.156 4.496 4.340 -0.000 0.000 0.220 141 Q C 0.080 176.132 176.000 0.086 0.000 0.900 141 Q CA -0.286 55.540 55.803 0.039 0.000 0.925 141 Q CB 0.472 29.236 28.738 0.044 0.000 1.065 141 Q HN 0.270 nan 8.270 nan 0.000 0.535 142 L N 3.418 124.681 121.223 0.068 0.000 2.878 142 L HA -0.132 4.208 4.340 -0.000 0.000 0.285 142 L C 0.294 177.304 176.870 0.234 0.000 1.090 142 L CA 0.169 55.095 54.840 0.143 0.000 1.030 142 L CB -0.247 41.817 42.059 0.008 0.000 1.431 142 L HN 0.098 nan 8.230 nan 0.000 0.456 143 R N 1.829 122.547 120.500 0.363 0.000 2.583 143 R HA 0.422 4.762 4.340 -0.000 0.000 0.268 143 R C 0.351 176.705 176.300 0.090 0.000 1.101 143 R CA -0.379 55.782 56.100 0.103 0.000 1.180 143 R CB 0.877 31.144 30.300 -0.054 0.000 1.128 143 R HN 0.609 nan 8.270 nan 0.000 0.568 144 T N -2.231 112.337 114.554 0.024 0.000 2.940 144 T HA 0.252 4.602 4.350 -0.000 0.000 0.288 144 T C 0.992 175.682 174.700 -0.017 0.000 1.033 144 T CA -0.872 61.241 62.100 0.023 0.000 1.033 144 T CB 1.711 70.593 68.868 0.022 0.000 1.079 144 T HN 0.220 nan 8.240 nan 0.000 0.496 145 K N 0.681 121.076 120.400 -0.009 0.000 2.211 145 K HA -0.051 4.269 4.320 -0.000 0.000 0.204 145 K C 1.891 178.479 176.600 -0.020 0.000 1.047 145 K CA 1.584 57.857 56.287 -0.022 0.000 0.935 145 K CB -1.185 31.309 32.500 -0.009 0.000 0.728 145 K HN 0.767 nan 8.250 nan 0.000 0.452 146 A N 1.820 124.634 122.820 -0.010 0.000 1.889 146 A HA -0.163 4.157 4.320 -0.000 0.000 0.209 146 A C 1.617 179.194 177.584 -0.012 0.000 1.315 146 A CA 1.679 53.712 52.037 -0.008 0.000 0.611 146 A CB -0.980 18.019 19.000 -0.001 0.000 0.950 146 A HN 0.373 nan 8.150 nan 0.000 0.477 147 D N -0.215 120.180 120.400 -0.008 0.000 2.569 147 D HA -0.250 4.390 4.640 -0.000 0.000 0.191 147 D C 1.957 178.246 176.300 -0.018 0.000 1.042 147 D CA 2.235 56.229 54.000 -0.009 0.000 0.873 147 D CB -1.215 39.582 40.800 -0.005 0.000 0.946 147 D HN 0.180 nan 8.370 nan 0.000 0.467 148 V N 1.568 121.463 119.914 -0.032 0.000 2.313 148 V HA -0.265 3.854 4.120 -0.000 0.000 0.253 148 V C 2.509 178.585 176.094 -0.030 0.000 1.070 148 V CA 1.982 64.256 62.300 -0.043 0.000 1.057 148 V CB -0.427 31.354 31.823 -0.070 0.000 0.653 148 V HN 0.169 nan 8.190 nan 0.000 0.450 149 E N -0.045 120.141 120.200 -0.024 0.000 2.028 149 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 149 E C 2.387 178.979 176.600 -0.013 0.000 0.988 149 E CA 1.162 57.552 56.400 -0.017 0.000 0.799 149 E CB -0.457 29.235 29.700 -0.013 0.000 0.755 149 E HN 0.501 nan 8.360 nan 0.000 0.447 150 R N 1.044 121.538 120.500 -0.010 0.000 2.117 150 R HA -0.152 4.188 4.340 -0.000 0.000 0.243 150 R C 2.403 178.698 176.300 -0.007 0.000 1.143 150 R CA 1.156 57.252 56.100 -0.007 0.000 0.968 150 R CB -0.368 29.929 30.300 -0.005 0.000 0.863 150 R HN 0.178 nan 8.270 nan 0.000 0.444 151 L N -0.191 121.026 121.223 -0.010 0.000 2.275 151 L HA -0.061 4.279 4.340 -0.000 0.000 0.215 151 L C 1.565 178.429 176.870 -0.009 0.000 1.119 151 L CA 1.061 55.896 54.840 -0.009 0.000 0.790 151 L CB -0.219 41.833 42.059 -0.012 0.000 0.919 151 L HN 0.141 nan 8.230 nan 0.000 0.443 152 R N -0.670 119.824 120.500 -0.011 0.000 2.577 152 R HA 0.141 4.481 4.340 -0.000 0.000 0.344 152 R C 1.248 177.543 176.300 -0.008 0.000 1.037 152 R CA -0.185 55.910 56.100 -0.009 0.000 1.102 152 R CB 0.591 30.883 30.300 -0.012 0.000 1.313 152 R HN 0.209 nan 8.270 nan 0.000 0.561 153 K N 1.158 121.554 120.400 -0.007 0.000 2.027 153 K HA 0.101 4.421 4.320 -0.000 0.000 0.215 153 K C 0.287 176.884 176.600 -0.004 0.000 1.027 153 K CA 1.237 57.521 56.287 -0.005 0.000 0.967 153 K CB 0.151 32.648 32.500 -0.004 0.000 0.867 153 K HN 0.215 nan 8.250 nan 0.000 0.449 154 G N -0.191 108.607 108.800 -0.003 0.000 1.882 154 G HA2 0.448 4.408 3.960 -0.000 0.000 0.256 154 G HA3 0.448 4.408 3.960 -0.000 0.000 0.256 154 G C -1.197 173.702 174.900 -0.002 0.000 2.065 154 G CA 0.075 45.174 45.100 -0.002 0.000 0.882 154 G HN 0.576 nan 8.290 nan 0.000 0.574 155 E N 0.000 120.199 120.200 -0.001 0.000 2.725 155 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 155 E CA 0.000 nan 56.400 nan 0.000 0.976 155 E CB 0.000 nan 29.700 nan 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440