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 3dpj_1_B DATA FIRST_RESID 2 DATA SEQUENCE VQAQTRDQIV AAADELFYRQ GFAQTSFVDI SAAVGISRGN FYYHFKTKDE DATA SEQUENCE ILAEVIRLRL ARTAQXLADW QGTGDSPRAR IASFIDLXIX NRAKITRYGC DATA SEQUENCE PVGSLCTELS KLDHAAQGQA NGLFTLFRDW LQRQFAEAGC TTEAPALAXH DATA SEQUENCE LLARSQGAAT LAQSFHDEGF LRSEVADXHR WLDNTLPXTT 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.143 176.094 0.082 0.000 1.182 2 V CA 0.000 62.331 62.300 0.051 0.000 1.235 2 V CB 0.000 31.840 31.823 0.029 0.000 1.184 3 Q N 1.876 121.761 119.800 0.142 0.000 2.892 3 Q HA 0.518 4.893 4.340 0.058 0.000 0.237 3 Q C 0.884 177.046 176.000 0.270 0.000 1.157 3 Q CA 0.714 56.673 55.803 0.259 0.000 0.939 3 Q CB 0.348 29.352 28.738 0.443 0.000 1.715 3 Q HN 1.095 nan 8.270 nan 0.000 0.451 4 A N 0.923 123.818 122.820 0.126 0.000 1.949 4 A HA -0.014 4.340 4.320 0.058 0.000 0.200 4 A C 1.525 179.109 177.584 -0.001 0.000 1.832 4 A CA 0.019 52.092 52.037 0.060 0.000 1.004 4 A CB 0.285 19.301 19.000 0.027 0.000 1.102 4 A HN 0.330 nan 8.150 nan 0.000 0.595 5 Q N 0.139 119.931 119.800 -0.014 0.000 2.435 5 Q HA 0.038 4.413 4.340 0.058 0.000 0.207 5 Q C 1.659 177.619 176.000 -0.067 0.000 0.956 5 Q CA 1.320 57.099 55.803 -0.039 0.000 0.917 5 Q CB -0.557 28.165 28.738 -0.027 0.000 0.997 5 Q HN 0.631 nan 8.270 nan 0.000 0.497 6 T N 0.369 114.879 114.554 -0.073 0.000 2.788 6 T HA -0.220 4.164 4.350 0.058 0.000 0.268 6 T C 1.795 176.346 174.700 -0.248 0.000 1.044 6 T CA 1.475 63.502 62.100 -0.122 0.000 1.139 6 T CB -0.033 68.785 68.868 -0.083 0.000 0.867 6 T HN 0.379 nan 8.240 nan 0.000 0.454 7 R N 0.388 120.672 120.500 -0.360 0.000 2.080 7 R HA -0.137 4.237 4.340 0.058 0.000 0.236 7 R C 1.944 178.129 176.300 -0.192 0.000 1.137 7 R CA 2.310 58.122 56.100 -0.479 0.000 0.943 7 R CB -0.617 29.484 30.300 -0.332 0.000 0.846 7 R HN 0.320 nan 8.270 nan 0.000 0.431 8 D N 0.303 120.636 120.400 -0.113 0.000 2.265 8 D HA -0.210 4.465 4.640 0.058 0.000 0.208 8 D C 1.797 178.052 176.300 -0.074 0.000 0.977 8 D CA 1.112 55.076 54.000 -0.060 0.000 0.871 8 D CB -0.179 40.592 40.800 -0.049 0.000 0.925 8 D HN 0.502 nan 8.370 nan 0.000 0.485 9 Q N 0.329 120.070 119.800 -0.099 0.000 2.224 9 Q HA -0.112 4.263 4.340 0.058 0.000 0.203 9 Q C 2.230 178.170 176.000 -0.100 0.000 0.970 9 Q CA 0.830 56.578 55.803 -0.091 0.000 0.865 9 Q CB -0.002 28.684 28.738 -0.087 0.000 0.922 9 Q HN 0.497 nan 8.270 nan 0.000 0.445 10 I N -3.272 117.224 120.570 -0.122 0.000 3.226 10 I HA 0.017 4.221 4.170 0.058 0.000 0.277 10 I C 1.445 177.470 176.117 -0.154 0.000 1.243 10 I CA 0.241 61.463 61.300 -0.129 0.000 1.459 10 I CB 0.237 38.140 38.000 -0.160 0.000 1.093 10 I HN -0.108 nan 8.210 nan 0.000 0.453 11 V N 1.670 121.510 119.914 -0.124 0.000 2.809 11 V HA -0.030 4.124 4.120 0.058 0.000 0.256 11 V C 2.839 178.843 176.094 -0.151 0.000 1.080 11 V CA 1.603 63.815 62.300 -0.146 0.000 1.102 11 V CB -0.641 31.144 31.823 -0.063 0.000 0.705 11 V HN 0.620 nan 8.190 nan 0.000 0.475 12 A N -0.160 122.586 122.820 -0.123 0.000 1.975 12 A HA 0.212 4.567 4.320 0.058 0.000 0.215 12 A C 2.324 179.829 177.584 -0.132 0.000 1.170 12 A CA 1.297 53.267 52.037 -0.112 0.000 0.656 12 A CB -0.357 18.593 19.000 -0.084 0.000 0.821 12 A HN 0.491 nan 8.150 nan 0.000 0.449 13 A N -0.131 122.604 122.820 -0.142 0.000 1.970 13 A HA 0.330 4.684 4.320 0.058 0.000 0.216 13 A C 2.373 179.808 177.584 -0.249 0.000 1.170 13 A CA 1.532 53.480 52.037 -0.148 0.000 0.645 13 A CB -0.695 18.241 19.000 -0.105 0.000 0.816 13 A HN 0.836 nan 8.150 nan 0.000 0.447 14 A N 0.289 122.895 122.820 -0.357 0.000 1.873 14 A HA -0.154 4.200 4.320 0.058 0.000 0.215 14 A C 1.824 178.960 177.584 -0.747 0.000 1.186 14 A CA 2.023 53.612 52.037 -0.748 0.000 0.616 14 A CB -0.712 17.859 19.000 -0.714 0.000 0.823 14 A HN 0.503 nan 8.150 nan 0.000 0.442 15 D N -0.572 119.617 120.400 -0.352 0.000 2.127 15 D HA -0.224 4.451 4.640 0.058 0.000 0.190 15 D C 1.903 178.153 176.300 -0.083 0.000 1.000 15 D CA 1.965 55.876 54.000 -0.149 0.000 0.839 15 D CB -0.148 40.591 40.800 -0.102 0.000 0.955 15 D HN 0.409 nan 8.370 nan 0.000 0.446 16 E N -0.574 119.565 120.200 -0.102 0.000 2.077 16 E HA -0.058 4.326 4.350 0.058 0.000 0.193 16 E C 2.239 178.804 176.600 -0.057 0.000 0.989 16 E CA 0.631 57.004 56.400 -0.045 0.000 0.800 16 E CB -0.276 29.388 29.700 -0.060 0.000 0.746 16 E HN 0.368 nan 8.360 nan 0.000 0.452 17 L N -0.531 120.612 121.223 -0.133 0.000 2.056 17 L HA -0.137 4.238 4.340 0.058 0.000 0.207 17 L C 1.951 178.879 176.870 0.097 0.000 1.078 17 L CA 0.683 55.471 54.840 -0.088 0.000 0.749 17 L CB -0.302 41.662 42.059 -0.159 0.000 0.901 17 L HN 0.184 nan 8.230 nan 0.000 0.433 18 F N -1.331 118.643 119.950 0.040 0.000 2.186 18 F HA -0.232 4.330 4.527 0.058 0.000 0.299 18 F C 2.439 178.288 175.800 0.082 0.000 1.090 18 F CA 0.665 58.714 58.000 0.082 0.000 1.307 18 F CB -1.207 37.867 39.000 0.122 0.000 1.019 18 F HN 0.082 nan 8.300 nan 0.000 0.489 19 Y N 1.354 121.707 120.300 0.089 0.000 2.184 19 Y HA -0.107 4.469 4.550 0.044 0.000 0.290 19 Y C 2.328 178.138 175.900 -0.150 0.000 1.129 19 Y CA 1.576 59.659 58.100 -0.029 0.000 1.144 19 Y CB -0.465 37.943 38.460 -0.087 0.000 0.995 19 Y HN -0.067 nan 8.280 nan 0.000 0.513 20 R N -0.553 119.693 120.500 -0.423 0.000 2.200 20 R HA 0.008 4.382 4.340 0.058 0.000 0.208 20 R C 1.947 178.104 176.300 -0.238 0.000 1.033 20 R CA 1.239 56.881 56.100 -0.763 0.000 1.000 20 R CB -0.012 29.858 30.300 -0.718 0.000 0.906 20 R HN 0.476 nan 8.270 nan 0.000 0.462 21 Q N -0.682 119.080 119.800 -0.064 0.000 2.431 21 Q HA 0.215 4.589 4.340 0.058 0.000 0.244 21 Q C 0.278 176.314 176.000 0.060 0.000 0.880 21 Q CA 0.367 56.187 55.803 0.029 0.000 0.954 21 Q CB 1.564 30.339 28.738 0.060 0.000 1.105 21 Q HN 0.314 nan 8.270 nan 0.000 0.558 22 G N 0.738 109.598 108.800 0.101 0.000 2.619 22 G HA2 -0.258 3.737 3.960 0.058 0.000 0.686 22 G HA3 -0.258 3.737 3.960 0.058 0.000 0.686 22 G C -0.423 174.526 174.900 0.081 0.000 1.256 22 G CA -0.268 44.886 45.100 0.089 0.000 0.826 22 G HN 0.172 nan 8.290 nan 0.000 0.619 23 F N 1.496 121.318 119.950 -0.213 0.000 2.149 23 F HA 0.363 4.921 4.527 0.053 0.000 0.294 23 F C 2.532 178.114 175.800 -0.363 0.000 1.095 23 F CA 2.696 60.338 58.000 -0.596 0.000 1.276 23 F CB -0.407 38.167 39.000 -0.709 0.000 1.023 23 F HN 0.904 nan 8.300 nan 0.000 0.480 24 A N -0.305 122.195 122.820 -0.534 0.000 2.067 24 A HA -0.030 4.324 4.320 0.058 0.000 0.217 24 A C 1.775 179.173 177.584 -0.310 0.000 1.156 24 A CA 0.805 52.508 52.037 -0.558 0.000 0.683 24 A CB -0.449 18.394 19.000 -0.261 0.000 0.808 24 A HN 0.508 nan 8.150 nan 0.000 0.455 25 Q N 0.271 119.966 119.800 -0.174 0.000 2.403 25 Q HA 0.075 4.450 4.340 0.058 0.000 0.203 25 Q C -0.373 175.598 176.000 -0.048 0.000 0.932 25 Q CA 0.410 56.160 55.803 -0.089 0.000 0.945 25 Q CB -0.190 28.524 28.738 -0.040 0.000 1.045 25 Q HN 0.431 nan 8.270 nan 0.000 0.511 26 T N 1.693 116.224 114.554 -0.038 0.000 2.767 26 T HA 0.364 4.748 4.350 0.058 0.000 0.284 26 T C 0.301 175.041 174.700 0.067 0.000 0.973 26 T CA -0.373 61.783 62.100 0.093 0.000 0.996 26 T CB 1.329 70.420 68.868 0.371 0.000 0.927 26 T HN 0.211 nan 8.240 nan 0.000 0.456 27 S N 2.342 118.074 115.700 0.054 0.000 2.767 27 S HA 0.585 5.089 4.470 0.058 0.000 0.300 27 S C 0.666 175.355 174.600 0.148 0.000 1.123 27 S CA -0.773 57.448 58.200 0.035 0.000 0.992 27 S CB 0.522 63.704 63.200 -0.029 0.000 1.138 27 S HN 0.323 nan 8.310 nan 0.000 0.550 28 F N 0.525 120.358 119.950 -0.195 0.000 2.146 28 F HA -0.007 4.554 4.527 0.056 0.000 0.298 28 F C 2.736 178.225 175.800 -0.517 0.000 1.096 28 F CA 0.557 58.272 58.000 -0.475 0.000 1.275 28 F CB -1.245 37.348 39.000 -0.677 0.000 1.008 28 F HN 0.520 nan 8.300 nan 0.000 0.480 29 V N 0.473 120.316 119.914 -0.120 0.000 2.332 29 V HA -0.294 3.861 4.120 0.058 0.000 0.248 29 V C 2.016 178.061 176.094 -0.082 0.000 1.055 29 V CA 2.560 64.789 62.300 -0.119 0.000 1.038 29 V CB -0.531 31.256 31.823 -0.060 0.000 0.651 29 V HN 0.179 nan 8.190 nan 0.000 0.450 30 D N 0.598 120.972 120.400 -0.043 0.000 2.127 30 D HA -0.216 4.458 4.640 0.058 0.000 0.190 30 D C 1.997 178.275 176.300 -0.036 0.000 1.000 30 D CA 2.636 56.621 54.000 -0.025 0.000 0.839 30 D CB -0.466 40.336 40.800 0.004 0.000 0.955 30 D HN 0.589 nan 8.370 nan 0.000 0.446 31 I N 0.771 121.319 120.570 -0.037 0.000 2.353 31 I HA -0.208 3.997 4.170 0.058 0.000 0.248 31 I C 2.403 178.539 176.117 0.033 0.000 1.119 31 I CA 1.136 62.428 61.300 -0.014 0.000 1.417 31 I CB -0.198 37.822 38.000 0.034 0.000 1.078 31 I HN 0.004 nan 8.210 nan 0.000 0.421 32 S N 0.960 116.632 115.700 -0.046 0.000 2.436 32 S HA 0.030 4.535 4.470 0.058 0.000 0.228 32 S C 2.140 176.745 174.600 0.009 0.000 1.014 32 S CA 0.571 58.787 58.200 0.028 0.000 0.950 32 S CB -0.299 62.797 63.200 -0.173 0.000 0.784 32 S HN 0.344 nan 8.310 nan 0.000 0.504 33 A N 1.534 124.339 122.820 -0.026 0.000 2.014 33 A HA 0.514 4.869 4.320 0.058 0.000 0.218 33 A C 2.396 179.976 177.584 -0.007 0.000 1.163 33 A CA 1.192 53.221 52.037 -0.013 0.000 0.652 33 A CB -1.130 17.858 19.000 -0.020 0.000 0.808 33 A HN 0.774 nan 8.150 nan 0.000 0.449 34 A N -0.003 122.810 122.820 -0.011 0.000 1.873 34 A HA 0.029 4.383 4.320 0.058 0.000 0.215 34 A C 2.226 179.803 177.584 -0.012 0.000 1.186 34 A CA 2.008 54.035 52.037 -0.017 0.000 0.616 34 A CB -1.008 17.973 19.000 -0.032 0.000 0.823 34 A HN 1.090 nan 8.150 nan 0.000 0.442 35 V N -3.516 116.396 119.914 -0.005 0.000 3.052 35 V HA 0.476 4.631 4.120 0.058 0.000 0.254 35 V C 1.181 177.278 176.094 0.006 0.000 1.100 35 V CA 0.524 62.820 62.300 -0.007 0.000 1.112 35 V CB -1.238 30.576 31.823 -0.015 0.000 0.738 35 V HN 1.784 nan 8.190 nan 0.000 0.469 36 G N 1.671 110.482 108.800 0.017 0.000 2.846 36 G HA2 -0.082 3.912 3.960 0.058 0.000 0.254 36 G HA3 -0.082 3.912 3.960 0.058 0.000 0.254 36 G C -0.715 174.210 174.900 0.040 0.000 1.017 36 G CA 0.009 45.122 45.100 0.023 0.000 1.188 36 G HN 1.649 nan 8.290 nan 0.000 0.518 37 I N -1.296 119.311 120.570 0.061 0.000 2.787 37 I HA 0.741 4.946 4.170 0.058 0.000 0.294 37 I C 0.410 176.586 176.117 0.098 0.000 1.365 37 I CA -0.909 60.445 61.300 0.090 0.000 1.029 37 I CB 1.774 39.852 38.000 0.130 0.000 1.313 37 I HN 0.612 nan 8.210 nan 0.000 0.431 38 S N 3.167 118.928 115.700 0.102 0.000 2.596 38 S HA 0.211 4.716 4.470 0.058 0.000 0.260 38 S C 1.170 175.866 174.600 0.161 0.000 1.336 38 S CA 0.121 58.386 58.200 0.107 0.000 0.993 38 S CB 1.047 64.304 63.200 0.095 0.000 0.923 38 S HN 1.002 nan 8.310 nan 0.000 0.567 39 R N 0.640 121.244 120.500 0.175 0.000 2.081 39 R HA 0.044 4.419 4.340 0.058 0.000 0.235 39 R C 2.156 178.722 176.300 0.444 0.000 1.131 39 R CA 1.536 57.807 56.100 0.284 0.000 0.960 39 R CB -1.496 29.032 30.300 0.380 0.000 0.856 39 R HN 0.681 nan 8.270 nan 0.000 0.436 40 G N 1.047 110.032 108.800 0.309 0.000 2.459 40 G HA2 -0.369 3.625 3.960 0.058 0.000 0.217 40 G HA3 -0.369 3.625 3.960 0.058 0.000 0.217 40 G C 1.372 176.426 174.900 0.256 0.000 1.183 40 G CA 0.951 46.205 45.100 0.257 0.000 0.776 40 G HN 0.397 nan 8.290 nan 0.000 0.552 41 N N -0.098 118.727 118.700 0.208 0.000 2.149 41 N HA -0.108 4.667 4.740 0.058 0.000 0.188 41 N C 1.819 177.523 175.510 0.323 0.000 1.019 41 N CA 0.983 54.168 53.050 0.224 0.000 0.857 41 N CB -0.347 38.238 38.487 0.163 0.000 0.997 41 N HN 0.318 nan 8.380 nan 0.000 0.426 42 F N 0.266 120.291 119.950 0.124 0.000 2.053 42 F HA -0.084 4.477 4.527 0.056 0.000 0.292 42 F C 1.649 177.493 175.800 0.074 0.000 1.125 42 F CA 1.156 59.166 58.000 0.017 0.000 1.193 42 F CB -0.871 38.005 39.000 -0.207 0.000 0.996 42 F HN -0.021 nan 8.300 nan 0.000 0.470 43 Y N -0.502 120.088 120.300 0.483 0.000 2.639 43 Y HA -0.274 4.311 4.550 0.058 0.000 0.289 43 Y C 2.172 178.197 175.900 0.208 0.000 1.155 43 Y CA 1.439 59.757 58.100 0.364 0.000 1.379 43 Y CB -1.470 37.186 38.460 0.327 0.000 0.967 43 Y HN 0.390 nan 8.280 nan 0.000 0.569 44 Y N -0.820 119.563 120.300 0.138 0.000 2.242 44 Y HA -0.259 4.326 4.550 0.058 0.000 0.291 44 Y C 1.685 177.400 175.900 -0.309 0.000 1.137 44 Y CA 1.713 59.767 58.100 -0.076 0.000 1.181 44 Y CB 0.002 38.398 38.460 -0.106 0.000 0.989 44 Y HN 0.182 nan 8.280 nan 0.000 0.527 45 H N -2.246 116.603 119.070 -0.368 0.000 2.729 45 H HA 0.259 4.850 4.556 0.058 0.000 0.263 45 H C -1.065 173.744 175.328 -0.865 0.000 0.961 45 H CA 0.246 55.872 56.048 -0.703 0.000 1.217 45 H CB 0.477 29.802 29.762 -0.728 0.000 1.447 45 H HN 0.035 nan 8.280 nan 0.000 0.496 46 F N -0.014 119.839 119.950 -0.161 0.000 2.596 46 F HA 0.341 4.905 4.527 0.061 0.000 0.311 46 F C 0.458 176.364 175.800 0.176 0.000 1.116 46 F CA -1.052 56.908 58.000 -0.067 0.000 0.957 46 F CB 2.076 40.940 39.000 -0.228 0.000 1.250 46 F HN -0.241 nan 8.300 nan 0.000 0.444 47 K N 0.185 120.889 120.400 0.508 0.000 2.367 47 K HA 0.195 4.550 4.320 0.058 0.000 0.195 47 K C 0.182 177.199 176.600 0.695 0.000 1.060 47 K CA 0.426 57.072 56.287 0.599 0.000 1.022 47 K CB 0.934 33.656 32.500 0.369 0.000 0.894 47 K HN 0.702 nan 8.250 nan 0.000 0.540 48 T N -2.432 112.527 114.554 0.675 0.000 2.903 48 T HA 0.339 4.724 4.350 0.058 0.000 0.299 48 T C 0.587 175.701 174.700 0.689 0.000 1.093 48 T CA -0.950 61.517 62.100 0.613 0.000 1.002 48 T CB 2.500 71.579 68.868 0.351 0.000 1.127 48 T HN -0.196 nan 8.240 nan 0.000 0.488 49 K N 0.366 121.110 120.400 0.574 0.000 2.103 49 K HA -0.129 4.225 4.320 0.058 0.000 0.207 49 K C 1.294 178.221 176.600 0.545 0.000 1.048 49 K CA 1.694 58.338 56.287 0.595 0.000 0.930 49 K CB -0.183 32.492 32.500 0.292 0.000 0.716 49 K HN 0.576 nan 8.250 nan 0.000 0.444 50 D N 0.968 121.635 120.400 0.445 0.000 2.144 50 D HA -0.140 4.534 4.640 0.058 0.000 0.199 50 D C 1.749 178.186 176.300 0.228 0.000 0.984 50 D CA 1.102 55.308 54.000 0.344 0.000 0.834 50 D CB -0.041 40.934 40.800 0.291 0.000 0.955 50 D HN 0.289 nan 8.370 nan 0.000 0.465 51 E N 0.105 120.459 120.200 0.257 0.000 2.051 51 E HA -0.127 4.257 4.350 0.058 0.000 0.192 51 E C 2.354 178.952 176.600 -0.003 0.000 0.991 51 E CA 0.546 57.095 56.400 0.248 0.000 0.799 51 E CB -0.029 29.966 29.700 0.492 0.000 0.748 51 E HN 0.310 nan 8.360 nan 0.000 0.449 52 I N 0.723 121.153 120.570 -0.233 0.000 2.179 52 I HA -0.268 3.937 4.170 0.058 0.000 0.242 52 I C 2.476 178.555 176.117 -0.064 0.000 1.088 52 I CA 0.438 61.407 61.300 -0.550 0.000 1.357 52 I CB -0.278 37.553 38.000 -0.283 0.000 1.051 52 I HN 0.148 nan 8.210 nan 0.000 0.409 53 L N 1.634 122.957 121.223 0.167 0.000 1.963 53 L HA -0.277 4.097 4.340 0.058 0.000 0.220 53 L C 2.670 179.532 176.870 -0.014 0.000 1.076 53 L CA 2.435 57.306 54.840 0.051 0.000 0.772 53 L CB -1.071 40.749 42.059 -0.399 0.000 0.892 53 L HN 0.254 nan 8.230 nan 0.000 0.435 54 A N -1.116 121.699 122.820 -0.008 0.000 1.971 54 A HA -0.271 4.083 4.320 0.058 0.000 0.222 54 A C 2.156 179.756 177.584 0.026 0.000 1.182 54 A CA 2.129 54.176 52.037 0.017 0.000 0.649 54 A CB -0.682 18.355 19.000 0.062 0.000 0.818 54 A HN 0.674 nan 8.150 nan 0.000 0.458 55 E N -0.467 119.752 120.200 0.031 0.000 2.072 55 E HA -0.082 4.303 4.350 0.058 0.000 0.190 55 E C 2.262 178.863 176.600 0.001 0.000 0.982 55 E CA 1.220 57.644 56.400 0.039 0.000 0.803 55 E CB -0.516 29.232 29.700 0.079 0.000 0.755 55 E HN 0.431 nan 8.360 nan 0.000 0.453 56 V N 1.989 121.898 119.914 -0.008 0.000 2.287 56 V HA -0.267 3.888 4.120 0.058 0.000 0.248 56 V C 2.475 178.564 176.094 -0.007 0.000 1.053 56 V CA 1.600 63.898 62.300 -0.002 0.000 1.027 56 V CB -0.514 31.354 31.823 0.076 0.000 0.646 56 V HN 0.208 nan 8.190 nan 0.000 0.447 57 I N -0.611 119.954 120.570 -0.008 0.000 2.286 57 I HA -0.268 3.937 4.170 0.058 0.000 0.248 57 I C 2.769 178.872 176.117 -0.024 0.000 1.115 57 I CA 1.586 62.870 61.300 -0.027 0.000 1.392 57 I CB -0.408 37.567 38.000 -0.041 0.000 1.065 57 I HN 0.234 nan 8.210 nan 0.000 0.418 58 R N 0.188 120.681 120.500 -0.013 0.000 2.080 58 R HA -0.212 4.163 4.340 0.058 0.000 0.236 58 R C 2.283 178.566 176.300 -0.028 0.000 1.137 58 R CA 1.497 57.589 56.100 -0.013 0.000 0.943 58 R CB -0.650 29.651 30.300 0.002 0.000 0.846 58 R HN 0.228 nan 8.270 nan 0.000 0.431 59 L N 1.454 122.659 121.223 -0.029 0.000 2.012 59 L HA -0.192 4.183 4.340 0.058 0.000 0.210 59 L C 1.947 178.781 176.870 -0.061 0.000 1.073 59 L CA 1.815 56.628 54.840 -0.044 0.000 0.748 59 L CB -0.632 41.401 42.059 -0.043 0.000 0.891 59 L HN 0.026 nan 8.230 nan 0.000 0.431 60 R N -0.755 119.709 120.500 -0.059 0.000 2.081 60 R HA -0.123 4.252 4.340 0.058 0.000 0.235 60 R C 2.399 178.650 176.300 -0.082 0.000 1.131 60 R CA 1.681 57.736 56.100 -0.075 0.000 0.960 60 R CB -0.503 29.757 30.300 -0.066 0.000 0.856 60 R HN 0.410 nan 8.270 nan 0.000 0.436 61 L N -0.017 121.166 121.223 -0.066 0.000 2.012 61 L HA -0.213 4.162 4.340 0.058 0.000 0.210 61 L C 2.612 179.426 176.870 -0.094 0.000 1.073 61 L CA 1.516 56.315 54.840 -0.069 0.000 0.748 61 L CB -0.495 41.537 42.059 -0.044 0.000 0.891 61 L HN 0.279 nan 8.230 nan 0.000 0.431 62 A N -0.572 122.197 122.820 -0.084 0.000 1.968 62 A HA -0.155 4.199 4.320 0.058 0.000 0.217 62 A C 2.328 179.837 177.584 -0.125 0.000 1.169 62 A CA 1.035 53.016 52.037 -0.093 0.000 0.638 62 A CB -0.393 18.565 19.000 -0.069 0.000 0.812 62 A HN 0.291 nan 8.150 nan 0.000 0.446 63 R N -0.713 119.711 120.500 -0.126 0.000 2.083 63 R HA -0.106 4.269 4.340 0.058 0.000 0.237 63 R C 2.166 178.335 176.300 -0.219 0.000 1.137 63 R CA 1.984 57.992 56.100 -0.153 0.000 0.951 63 R CB -0.680 29.540 30.300 -0.135 0.000 0.851 63 R HN 0.528 nan 8.270 nan 0.000 0.434 64 T N 0.680 115.100 114.554 -0.224 0.000 2.867 64 T HA -0.061 4.324 4.350 0.058 0.000 0.268 64 T C 1.837 176.271 174.700 -0.442 0.000 1.057 64 T CA 1.054 62.952 62.100 -0.337 0.000 1.136 64 T CB -0.149 68.567 68.868 -0.253 0.000 0.874 64 T HN 0.354 nan 8.240 nan 0.000 0.466 65 A N 1.407 124.046 122.820 -0.302 0.000 1.841 65 A HA -0.084 4.270 4.320 0.058 0.000 0.216 65 A C 1.544 178.953 177.584 -0.292 0.000 1.199 65 A CA 1.254 53.133 52.037 -0.265 0.000 0.621 65 A CB -0.862 18.044 19.000 -0.157 0.000 0.835 65 A HN 0.495 nan 8.150 nan 0.000 0.445 69 A N 0.350 123.036 122.820 -0.224 0.000 1.865 69 A HA -0.195 4.160 4.320 0.058 0.000 0.217 69 A C 1.702 179.324 177.584 0.065 0.000 1.191 69 A CA 2.408 54.460 52.037 0.025 0.000 0.623 69 A CB -0.642 18.337 19.000 -0.034 0.000 0.826 69 A HN 0.503 nan 8.150 nan 0.000 0.444 70 D N -1.244 119.117 120.400 -0.064 0.000 2.178 70 D HA -0.151 4.524 4.640 0.058 0.000 0.201 70 D C 1.633 178.019 176.300 0.143 0.000 0.980 70 D CA 0.702 54.698 54.000 -0.007 0.000 0.842 70 D CB -0.387 40.354 40.800 -0.099 0.000 0.948 70 D HN 0.649 nan 8.370 nan 0.000 0.472 71 W N 1.280 122.597 121.300 0.027 0.000 2.338 71 W HA -0.118 4.572 4.660 0.051 0.000 0.304 71 W C 2.441 179.135 176.519 0.291 0.000 1.212 71 W CA 0.572 58.000 57.345 0.138 0.000 1.264 71 W CB -1.127 28.367 29.460 0.056 0.000 1.142 71 W HN 0.102 nan 8.180 nan 0.000 0.512 72 Q N -0.415 119.744 119.800 0.599 0.000 2.135 72 Q HA -0.085 4.289 4.340 0.058 0.000 0.204 72 Q C 2.176 178.314 176.000 0.230 0.000 0.981 72 Q CA 1.983 58.042 55.803 0.426 0.000 0.856 72 Q CB -0.962 28.010 28.738 0.390 0.000 0.902 72 Q HN 0.165 nan 8.270 nan 0.000 0.425 73 G N -1.529 107.386 108.800 0.193 0.000 3.262 73 G HA2 -0.004 3.991 3.960 0.058 0.000 0.228 73 G HA3 -0.004 3.991 3.960 0.058 0.000 0.228 73 G C 0.914 175.888 174.900 0.124 0.000 1.197 73 G CA 0.740 45.915 45.100 0.125 0.000 0.819 73 G HN 0.490 nan 8.290 nan 0.000 0.531 74 T N -3.354 111.299 114.554 0.166 0.000 3.026 74 T HA 0.281 4.665 4.350 0.058 0.000 0.245 74 T C 1.406 176.170 174.700 0.107 0.000 1.004 74 T CA 0.536 62.721 62.100 0.141 0.000 1.069 74 T CB 0.429 69.412 68.868 0.191 0.000 1.005 74 T HN 0.160 nan 8.240 nan 0.000 0.472 75 G N 2.687 111.557 108.800 0.117 0.000 2.349 75 G HA2 0.369 4.363 3.960 0.058 0.000 0.281 75 G HA3 0.369 4.363 3.960 0.058 0.000 0.281 75 G C 0.640 175.563 174.900 0.038 0.000 1.182 75 G CA 0.047 45.187 45.100 0.067 0.000 0.899 75 G HN 0.403 nan 8.290 nan 0.000 0.455 76 D N 1.019 121.432 120.400 0.022 0.000 2.219 76 D HA -0.095 4.580 4.640 0.058 0.000 0.205 76 D C 1.200 177.497 176.300 -0.005 0.000 0.970 76 D CA 1.170 55.176 54.000 0.010 0.000 0.851 76 D CB 0.107 40.911 40.800 0.007 0.000 0.943 76 D HN 0.378 nan 8.370 nan 0.000 0.488 77 S N -0.895 114.796 115.700 -0.014 0.000 2.810 77 S HA 0.508 5.012 4.470 0.058 0.000 0.315 77 S C -2.142 172.420 174.600 -0.064 0.000 1.138 77 S CA -0.966 57.212 58.200 -0.036 0.000 0.889 77 S CB 2.164 65.344 63.200 -0.032 0.000 1.236 77 S HN -0.126 nan 8.310 nan 0.000 0.548 78 P HA 0.115 nan 4.420 nan 0.000 0.220 78 P C 1.386 178.585 177.300 -0.169 0.000 1.154 78 P CA 0.527 63.528 63.100 -0.165 0.000 0.830 78 P CB 0.141 31.738 31.700 -0.171 0.000 0.803 79 R N 0.389 120.821 120.500 -0.113 0.000 2.096 79 R HA -0.053 4.322 4.340 0.058 0.000 0.235 79 R C 2.256 178.527 176.300 -0.048 0.000 1.127 79 R CA 1.536 57.586 56.100 -0.084 0.000 0.968 79 R CB -0.708 29.568 30.300 -0.041 0.000 0.861 79 R HN 0.060 nan 8.270 nan 0.000 0.440 80 A N 0.367 123.165 122.820 -0.037 0.000 2.015 80 A HA -0.113 4.241 4.320 0.058 0.000 0.219 80 A C 2.057 179.636 177.584 -0.009 0.000 1.163 80 A CA 1.054 53.084 52.037 -0.012 0.000 0.646 80 A CB -0.229 18.770 19.000 -0.001 0.000 0.806 80 A HN 0.287 nan 8.150 nan 0.000 0.448 81 R N -0.742 119.750 120.500 -0.013 0.000 2.057 81 R HA 0.170 4.545 4.340 0.058 0.000 0.224 81 R C 1.959 178.299 176.300 0.066 0.000 1.136 81 R CA 1.051 57.197 56.100 0.075 0.000 0.968 81 R CB -0.387 29.975 30.300 0.104 0.000 0.863 81 R HN 0.493 nan 8.270 nan 0.000 0.433 82 I N 0.877 121.411 120.570 -0.060 0.000 2.181 82 I HA -0.386 3.819 4.170 0.058 0.000 0.247 82 I C 2.371 178.516 176.117 0.046 0.000 1.081 82 I CA 1.662 62.937 61.300 -0.042 0.000 1.340 82 I CB -0.316 37.554 38.000 -0.217 0.000 1.036 82 I HN 0.294 nan 8.210 nan 0.000 0.417 83 A N -0.345 122.485 122.820 0.016 0.000 1.968 83 A HA -0.141 4.214 4.320 0.058 0.000 0.217 83 A C 2.420 179.962 177.584 -0.069 0.000 1.169 83 A CA 1.672 53.749 52.037 0.066 0.000 0.638 83 A CB -0.526 18.538 19.000 0.106 0.000 0.812 83 A HN 0.414 nan 8.150 nan 0.000 0.446 84 S N -0.347 115.218 115.700 -0.224 0.000 2.369 84 S HA -0.246 4.258 4.470 0.058 0.000 0.225 84 S C 1.684 175.733 174.600 -0.918 0.000 1.043 84 S CA 1.753 59.601 58.200 -0.586 0.000 1.074 84 S CB -0.720 61.945 63.200 -0.891 0.000 0.962 84 S HN 0.688 nan 8.310 nan 0.000 0.433 85 F N 2.345 121.554 119.950 -1.235 0.000 2.065 85 F HA -0.187 4.370 4.527 0.049 0.000 0.298 85 F C 1.970 177.610 175.800 -0.267 0.000 1.112 85 F CA 1.396 58.859 58.000 -0.895 0.000 1.212 85 F CB -0.508 38.324 39.000 -0.280 0.000 0.975 85 F HN 0.125 nan 8.300 nan 0.000 0.476 86 I N 0.305 120.773 120.570 -0.171 0.000 2.142 86 I HA -0.306 3.899 4.170 0.058 0.000 0.240 86 I C 1.689 177.693 176.117 -0.188 0.000 1.078 86 I CA 2.073 63.252 61.300 -0.202 0.000 1.343 86 I CB -0.716 37.230 38.000 -0.090 0.000 1.046 86 I HN 0.084 nan 8.210 nan 0.000 0.405 87 D N 0.640 120.999 120.400 -0.069 0.000 2.371 87 D HA 0.016 4.690 4.640 0.058 0.000 0.221 87 D C 0.790 177.069 176.300 -0.036 0.000 0.986 87 D CA 0.109 54.102 54.000 -0.013 0.000 0.899 87 D CB -0.046 40.778 40.800 0.040 0.000 0.902 87 D HN 0.036 nan 8.370 nan 0.000 0.530 93 R N -0.380 120.144 120.500 0.040 0.000 2.148 93 R HA 0.213 4.588 4.340 0.058 0.000 0.223 93 R C 1.622 177.940 176.300 0.029 0.000 1.088 93 R CA 1.397 57.514 56.100 0.027 0.000 0.985 93 R CB -0.069 30.241 30.300 0.016 0.000 0.880 93 R HN 0.054 nan 8.270 nan 0.000 0.451 94 A N 1.995 124.840 122.820 0.041 0.000 1.874 94 A HA -0.047 4.308 4.320 0.058 0.000 0.214 94 A C 1.930 179.525 177.584 0.018 0.000 1.189 94 A CA 1.092 53.145 52.037 0.027 0.000 0.615 94 A CB -0.201 18.823 19.000 0.040 0.000 0.830 94 A HN 0.297 nan 8.150 nan 0.000 0.443 95 K N -0.217 120.254 120.400 0.118 0.000 2.026 95 K HA -0.075 4.280 4.320 0.058 0.000 0.208 95 K C 1.835 178.539 176.600 0.172 0.000 1.048 95 K CA 1.591 58.032 56.287 0.257 0.000 0.929 95 K CB -0.444 32.333 32.500 0.462 0.000 0.713 95 K HN 0.498 nan 8.250 nan 0.000 0.439 96 I N 1.279 121.936 120.570 0.145 0.000 2.118 96 I HA -0.351 3.854 4.170 0.058 0.000 0.241 96 I C 2.846 178.952 176.117 -0.019 0.000 1.070 96 I CA 1.995 63.353 61.300 0.097 0.000 1.327 96 I CB -0.847 37.186 38.000 0.055 0.000 1.034 96 I HN 0.399 nan 8.210 nan 0.000 0.405 97 T N -0.975 113.530 114.554 -0.081 0.000 2.867 97 T HA -0.223 4.162 4.350 0.058 0.000 0.268 97 T C 2.014 176.403 174.700 -0.517 0.000 1.057 97 T CA 1.218 63.188 62.100 -0.217 0.000 1.136 97 T CB -0.306 68.486 68.868 -0.126 0.000 0.874 97 T HN 0.301 nan 8.240 nan 0.000 0.466 98 R N -0.758 119.516 120.500 -0.376 0.000 2.062 98 R HA 0.033 4.408 4.340 0.058 0.000 0.229 98 R C 1.386 177.412 176.300 -0.456 0.000 1.128 98 R CA 1.282 57.107 56.100 -0.458 0.000 0.960 98 R CB -0.067 29.816 30.300 -0.696 0.000 0.855 98 R HN 0.524 nan 8.270 nan 0.000 0.432 99 Y N -0.945 119.278 120.300 -0.130 0.000 2.453 99 Y HA 0.396 4.975 4.550 0.049 0.000 0.247 99 Y C 0.779 176.614 175.900 -0.108 0.000 1.124 99 Y CA 0.181 58.149 58.100 -0.220 0.000 1.243 99 Y CB 1.002 39.090 38.460 -0.619 0.000 1.213 99 Y HN 0.371 nan 8.280 nan 0.000 0.523 100 G N 0.287 109.143 108.800 0.093 0.000 2.782 100 G HA2 -0.283 3.712 3.960 0.058 0.000 0.228 100 G HA3 -0.283 3.712 3.960 0.058 0.000 0.228 100 G C -0.402 174.652 174.900 0.256 0.000 1.372 100 G CA -0.923 44.255 45.100 0.130 0.000 0.862 100 G HN 0.405 nan 8.290 nan 0.000 0.547 101 C N 2.742 122.152 119.300 0.183 0.000 2.632 101 C HA 0.558 5.053 4.460 0.058 0.000 0.415 101 C C 0.506 175.602 174.990 0.176 0.000 1.332 101 C CA -0.624 58.477 59.018 0.138 0.000 1.874 101 C CB 0.470 28.243 27.740 0.055 0.000 2.596 101 C HN 0.671 nan 8.230 nan 0.000 0.590 102 P HA -0.115 nan 4.420 nan 0.000 0.218 102 P C 1.494 178.739 177.300 -0.092 0.000 1.148 102 P CA 1.586 64.590 63.100 -0.159 0.000 0.822 102 P CB 0.050 31.326 31.700 -0.706 0.000 0.784 103 V N 0.439 120.243 119.914 -0.183 0.000 2.300 103 V HA -0.038 4.117 4.120 0.058 0.000 0.241 103 V C 2.921 178.888 176.094 -0.211 0.000 1.034 103 V CA 2.270 64.376 62.300 -0.323 0.000 1.021 103 V CB -1.859 29.568 31.823 -0.660 0.000 0.662 103 V HN 0.120 nan 8.190 nan 0.000 0.458 104 G N 0.879 109.663 108.800 -0.028 0.000 2.459 104 G HA2 -0.310 3.685 3.960 0.058 0.000 0.217 104 G HA3 -0.310 3.685 3.960 0.058 0.000 0.217 104 G C 1.849 176.846 174.900 0.161 0.000 1.183 104 G CA 1.615 46.866 45.100 0.251 0.000 0.776 104 G HN 0.629 nan 8.290 nan 0.000 0.552 105 S N 0.151 115.928 115.700 0.128 0.000 2.442 105 S HA -0.006 4.498 4.470 0.058 0.000 0.236 105 S C 2.172 176.830 174.600 0.096 0.000 1.007 105 S CA 1.234 59.506 58.200 0.120 0.000 0.965 105 S CB -0.176 63.109 63.200 0.142 0.000 0.773 105 S HN 0.203 nan 8.310 nan 0.000 0.504 106 L N 1.605 122.872 121.223 0.074 0.000 2.034 106 L HA 0.151 4.526 4.340 0.058 0.000 0.203 106 L C 2.531 179.412 176.870 0.018 0.000 1.074 106 L CA 1.321 56.177 54.840 0.027 0.000 0.748 106 L CB -1.217 40.835 42.059 -0.010 0.000 0.905 106 L HN 0.402 nan 8.230 nan 0.000 0.439 107 C N -0.357 118.977 119.300 0.056 0.000 2.413 107 C HA -0.180 4.315 4.460 0.058 0.000 0.276 107 C C 2.803 177.856 174.990 0.106 0.000 1.248 107 C CA 1.491 60.575 59.018 0.110 0.000 1.742 107 C CB -1.683 26.222 27.740 0.275 0.000 2.017 107 C HN 0.771 nan 8.230 nan 0.000 0.481 108 T N -1.133 113.491 114.554 0.116 0.000 2.951 108 T HA -0.144 4.241 4.350 0.058 0.000 0.268 108 T C 1.628 176.365 174.700 0.061 0.000 1.073 108 T CA 1.460 63.612 62.100 0.086 0.000 1.134 108 T CB -0.372 68.549 68.868 0.088 0.000 0.884 108 T HN 0.698 nan 8.240 nan 0.000 0.479 109 E N 0.920 121.153 120.200 0.054 0.000 2.072 109 E HA -0.035 4.349 4.350 0.058 0.000 0.191 109 E C 2.140 178.761 176.600 0.035 0.000 0.985 109 E CA 0.792 57.218 56.400 0.043 0.000 0.801 109 E CB -0.195 29.531 29.700 0.043 0.000 0.750 109 E HN 0.542 nan 8.360 nan 0.000 0.452 110 L N 0.385 121.611 121.223 0.005 0.000 2.141 110 L HA -0.124 4.250 4.340 0.058 0.000 0.209 110 L C 2.740 179.647 176.870 0.061 0.000 1.094 110 L CA 0.825 55.660 54.840 -0.009 0.000 0.763 110 L CB -0.374 41.625 42.059 -0.099 0.000 0.908 110 L HN 0.141 nan 8.230 nan 0.000 0.437 111 S N 0.305 116.038 115.700 0.056 0.000 2.348 111 S HA -0.245 4.260 4.470 0.058 0.000 0.221 111 S C 2.081 176.715 174.600 0.056 0.000 1.033 111 S CA 1.703 59.939 58.200 0.059 0.000 1.010 111 S CB -0.017 63.216 63.200 0.054 0.000 0.891 111 S HN 0.209 nan 8.310 nan 0.000 0.442 112 K N 0.940 121.371 120.400 0.051 0.000 2.103 112 K HA 0.106 4.461 4.320 0.058 0.000 0.207 112 K C 1.864 178.497 176.600 0.054 0.000 1.048 112 K CA 1.294 57.608 56.287 0.045 0.000 0.930 112 K CB -0.432 32.091 32.500 0.039 0.000 0.716 112 K HN 0.426 nan 8.250 nan 0.000 0.444 113 L N 0.251 121.519 121.223 0.075 0.000 2.551 113 L HA -0.062 4.313 4.340 0.058 0.000 0.228 113 L C 0.134 177.069 176.870 0.107 0.000 1.153 113 L CA 0.404 55.305 54.840 0.101 0.000 0.851 113 L CB -0.515 41.636 42.059 0.153 0.000 0.959 113 L HN 0.381 nan 8.230 nan 0.000 0.451 114 D N 0.563 121.018 120.400 0.091 0.000 2.737 114 D HA -0.265 4.410 4.640 0.058 0.000 0.238 114 D C 0.036 176.390 176.300 0.090 0.000 1.157 114 D CA 0.608 54.652 54.000 0.074 0.000 0.694 114 D CB -0.864 39.963 40.800 0.044 0.000 1.021 114 D HN 0.330 nan 8.370 nan 0.000 0.420 115 H N -0.169 118.910 119.070 0.015 0.000 2.463 115 H HA 0.581 5.173 4.556 0.059 0.000 0.332 115 H C 1.161 176.484 175.328 -0.009 0.000 1.127 115 H CA 0.167 56.218 56.048 0.006 0.000 1.238 115 H CB 1.583 31.340 29.762 -0.009 0.000 1.478 115 H HN 0.132 nan 8.280 nan 0.000 0.499 116 A N 4.205 126.838 122.820 -0.313 0.000 1.948 116 A HA -0.191 4.164 4.320 0.058 0.000 0.220 116 A C 2.117 179.740 177.584 0.066 0.000 1.177 116 A CA 1.884 53.848 52.037 -0.122 0.000 0.636 116 A CB -0.773 18.107 19.000 -0.201 0.000 0.815 116 A HN 0.733 nan 8.150 nan 0.000 0.449 117 A N -0.798 122.209 122.820 0.310 0.000 2.235 117 A HA 0.113 4.467 4.320 0.058 0.000 0.208 117 A C 1.858 179.496 177.584 0.089 0.000 1.172 117 A CA 1.337 53.483 52.037 0.181 0.000 0.786 117 A CB -0.432 18.636 19.000 0.112 0.000 0.804 117 A HN 0.673 nan 8.150 nan 0.000 0.479 118 Q N 0.218 120.088 119.800 0.117 0.000 2.135 118 Q HA -0.094 4.281 4.340 0.058 0.000 0.204 118 Q C 1.775 177.810 176.000 0.059 0.000 0.981 118 Q CA 2.408 58.250 55.803 0.065 0.000 0.856 118 Q CB -0.855 27.930 28.738 0.077 0.000 0.902 118 Q HN 0.403 nan 8.270 nan 0.000 0.425 119 G N -0.041 108.793 108.800 0.058 0.000 2.421 119 G HA2 -0.267 3.728 3.960 0.058 0.000 0.217 119 G HA3 -0.267 3.728 3.960 0.058 0.000 0.217 119 G C 1.340 176.270 174.900 0.049 0.000 1.143 119 G CA 0.593 45.725 45.100 0.055 0.000 0.784 119 G HN 0.480 nan 8.290 nan 0.000 0.541 120 Q N -0.070 119.753 119.800 0.037 0.000 2.123 120 Q HA 0.049 4.424 4.340 0.058 0.000 0.199 120 Q C 2.836 178.844 176.000 0.013 0.000 0.966 120 Q CA 1.146 56.963 55.803 0.023 0.000 0.845 120 Q CB -0.188 28.558 28.738 0.014 0.000 0.907 120 Q HN 0.419 nan 8.270 nan 0.000 0.439 121 A N 1.200 124.022 122.820 0.004 0.000 1.898 121 A HA -0.201 4.154 4.320 0.058 0.000 0.216 121 A C 1.847 179.449 177.584 0.030 0.000 1.181 121 A CA 1.494 53.523 52.037 -0.012 0.000 0.620 121 A CB -0.861 18.118 19.000 -0.034 0.000 0.819 121 A HN 0.526 nan 8.150 nan 0.000 0.442 122 N N 0.113 118.868 118.700 0.093 0.000 2.381 122 N HA -0.123 4.652 4.740 0.058 0.000 0.182 122 N C 1.814 177.425 175.510 0.170 0.000 1.025 122 N CA 1.042 54.206 53.050 0.191 0.000 0.888 122 N CB -0.288 38.312 38.487 0.188 0.000 0.965 122 N HN 0.415 nan 8.380 nan 0.000 0.438 123 G N 1.467 110.325 108.800 0.097 0.000 2.517 123 G HA2 -0.219 3.775 3.960 0.058 0.000 0.222 123 G HA3 -0.219 3.775 3.960 0.058 0.000 0.222 123 G C 1.618 176.567 174.900 0.081 0.000 1.109 123 G CA 0.519 45.667 45.100 0.081 0.000 0.746 123 G HN 0.295 nan 8.290 nan 0.000 0.576 124 L N -1.251 120.000 121.223 0.046 0.000 2.109 124 L HA 0.107 4.482 4.340 0.058 0.000 0.207 124 L C 2.523 179.483 176.870 0.149 0.000 1.086 124 L CA 0.480 55.343 54.840 0.039 0.000 0.760 124 L CB -0.370 41.634 42.059 -0.091 0.000 0.910 124 L HN 0.061 nan 8.230 nan 0.000 0.437 125 F N 0.156 120.215 119.950 0.181 0.000 2.206 125 F HA -0.131 4.410 4.527 0.024 0.000 0.298 125 F C 2.650 178.558 175.800 0.181 0.000 1.090 125 F CA 1.254 59.362 58.000 0.180 0.000 1.323 125 F CB -1.011 38.048 39.000 0.099 0.000 1.028 125 F HN -0.044 nan 8.300 nan 0.000 0.492 126 T N 0.671 115.416 114.554 0.318 0.000 2.821 126 T HA -0.125 4.260 4.350 0.058 0.000 0.267 126 T C 2.304 177.116 174.700 0.186 0.000 1.046 126 T CA 0.832 63.060 62.100 0.212 0.000 1.139 126 T CB -0.395 68.561 68.868 0.146 0.000 0.871 126 T HN 0.122 nan 8.240 nan 0.000 0.454 127 L N -0.255 121.066 121.223 0.164 0.000 1.943 127 L HA -0.088 4.286 4.340 0.058 0.000 0.215 127 L C 2.291 179.233 176.870 0.120 0.000 1.074 127 L CA 1.796 56.682 54.840 0.077 0.000 0.759 127 L CB -0.580 41.456 42.059 -0.039 0.000 0.888 127 L HN 0.229 nan 8.230 nan 0.000 0.433 128 F N -0.024 119.995 119.950 0.116 0.000 2.087 128 F HA -0.322 4.251 4.527 0.077 0.000 0.299 128 F C 2.859 178.749 175.800 0.151 0.000 1.100 128 F CA 1.889 59.973 58.000 0.141 0.000 1.226 128 F CB -0.472 38.632 39.000 0.173 0.000 0.983 128 F HN 0.095 nan 8.300 nan 0.000 0.479 129 R N 0.487 121.191 120.500 0.340 0.000 2.105 129 R HA -0.192 4.183 4.340 0.058 0.000 0.239 129 R C 1.617 178.040 176.300 0.205 0.000 1.135 129 R CA 2.132 58.376 56.100 0.240 0.000 0.967 129 R CB -0.452 29.971 30.300 0.206 0.000 0.861 129 R HN 0.210 nan 8.270 nan 0.000 0.442 130 D N -0.737 119.781 120.400 0.197 0.000 2.137 130 D HA -0.149 4.526 4.640 0.058 0.000 0.202 130 D C 1.379 177.791 176.300 0.188 0.000 0.970 130 D CA 0.948 55.046 54.000 0.162 0.000 0.837 130 D CB -0.428 40.450 40.800 0.130 0.000 0.981 130 D HN 0.359 nan 8.370 nan 0.000 0.475 131 W N 1.246 122.557 121.300 0.017 0.000 2.418 131 W HA 0.006 4.700 4.660 0.057 0.000 0.292 131 W C 1.940 178.452 176.519 -0.012 0.000 1.213 131 W CA 0.788 58.133 57.345 0.001 0.000 1.283 131 W CB -0.214 29.238 29.460 -0.013 0.000 1.119 131 W HN -0.114 nan 8.180 nan 0.000 0.542 132 L N 0.280 121.674 121.223 0.286 0.000 2.083 132 L HA -0.250 4.125 4.340 0.058 0.000 0.209 132 L C 2.758 179.664 176.870 0.060 0.000 1.083 132 L CA 1.694 56.567 54.840 0.055 0.000 0.752 132 L CB -0.858 41.253 42.059 0.086 0.000 0.899 132 L HN 0.113 nan 8.230 nan 0.000 0.433 133 Q N 0.133 120.027 119.800 0.156 0.000 2.119 133 Q HA -0.248 4.127 4.340 0.058 0.000 0.201 133 Q C 2.356 178.399 176.000 0.072 0.000 0.972 133 Q CA 1.344 57.254 55.803 0.179 0.000 0.847 133 Q CB 0.025 28.847 28.738 0.140 0.000 0.903 133 Q HN 0.352 nan 8.270 nan 0.000 0.433 134 R N -0.293 120.187 120.500 -0.034 0.000 2.115 134 R HA -0.126 4.249 4.340 0.058 0.000 0.226 134 R C 1.904 178.073 176.300 -0.218 0.000 1.100 134 R CA 0.969 56.999 56.100 -0.116 0.000 0.980 134 R CB 0.130 30.338 30.300 -0.154 0.000 0.875 134 R HN 0.286 nan 8.270 nan 0.000 0.445 135 Q N 0.278 119.859 119.800 -0.365 0.000 1.967 135 Q HA -0.148 4.226 4.340 0.058 0.000 0.202 135 Q C 2.052 177.875 176.000 -0.296 0.000 0.985 135 Q CA 1.551 57.078 55.803 -0.461 0.000 0.839 135 Q CB -0.716 27.613 28.738 -0.683 0.000 0.906 135 Q HN 0.296 nan 8.270 nan 0.000 0.423 136 F N 1.209 121.098 119.950 -0.101 0.000 2.154 136 F HA -0.228 4.331 4.527 0.054 0.000 0.301 136 F C 2.403 178.165 175.800 -0.063 0.000 1.087 136 F CA 0.998 58.962 58.000 -0.061 0.000 1.274 136 F CB -1.020 37.969 39.000 -0.018 0.000 1.009 136 F HN 0.094 nan 8.300 nan 0.000 0.485 137 A N 0.282 123.166 122.820 0.106 0.000 1.834 137 A HA -0.227 4.127 4.320 0.058 0.000 0.216 137 A C 2.049 179.632 177.584 -0.001 0.000 1.203 137 A CA 1.880 53.942 52.037 0.041 0.000 0.621 137 A CB -0.977 18.030 19.000 0.012 0.000 0.841 137 A HN 0.453 nan 8.150 nan 0.000 0.446 138 E N -0.307 119.865 120.200 -0.047 0.000 2.515 138 E HA 0.085 4.470 4.350 0.058 0.000 0.201 138 E C 1.726 178.289 176.600 -0.063 0.000 1.071 138 E CA 0.461 56.823 56.400 -0.063 0.000 0.880 138 E CB -0.164 29.478 29.700 -0.097 0.000 0.828 138 E HN 0.612 nan 8.360 nan 0.000 0.540 139 A N 0.336 123.124 122.820 -0.054 0.000 2.014 139 A HA 0.381 4.736 4.320 0.058 0.000 0.210 139 A C 1.546 179.124 177.584 -0.011 0.000 1.188 139 A CA 0.981 52.989 52.037 -0.048 0.000 0.731 139 A CB 0.541 19.492 19.000 -0.081 0.000 0.858 139 A HN 0.339 nan 8.150 nan 0.000 0.464 140 G N -1.727 107.081 108.800 0.014 0.000 3.468 140 G HA2 0.157 4.152 3.960 0.058 0.000 0.116 140 G HA3 0.157 4.152 3.960 0.058 0.000 0.116 140 G C -0.094 174.811 174.900 0.009 0.000 1.119 140 G CA 0.392 45.497 45.100 0.008 0.000 1.377 140 G HN 0.536 nan 8.290 nan 0.000 0.601 141 C N 3.139 122.449 119.300 0.016 0.000 2.540 141 C HA 0.617 5.111 4.460 0.058 0.000 0.377 141 C C 2.064 177.068 174.990 0.023 0.000 1.274 141 C CA 1.105 60.123 59.018 -0.000 0.000 1.718 141 C CB -0.432 27.287 27.740 -0.036 0.000 2.391 141 C HN 0.547 nan 8.230 nan 0.000 0.565 142 T N 3.197 117.759 114.554 0.012 0.000 3.054 142 T HA -0.054 4.330 4.350 0.058 0.000 0.259 142 T C 1.824 176.530 174.700 0.011 0.000 1.092 142 T CA 1.468 63.578 62.100 0.017 0.000 1.121 142 T CB 0.071 68.943 68.868 0.007 0.000 0.912 142 T HN 0.811 nan 8.240 nan 0.000 0.489 143 T N 1.283 115.836 114.554 -0.002 0.000 2.978 143 T HA -0.002 4.383 4.350 0.058 0.000 0.262 143 T C 1.819 176.511 174.700 -0.013 0.000 1.063 143 T CA 0.864 62.961 62.100 -0.006 0.000 1.140 143 T CB 0.006 68.867 68.868 -0.012 0.000 0.886 143 T HN 0.266 nan 8.240 nan 0.000 0.470 144 E N 1.174 121.357 120.200 -0.028 0.000 2.474 144 E HA 0.346 4.731 4.350 0.058 0.000 0.194 144 E C 1.981 178.537 176.600 -0.074 0.000 1.041 144 E CA 0.458 56.824 56.400 -0.056 0.000 0.874 144 E CB -0.378 29.270 29.700 -0.087 0.000 0.914 144 E HN 0.324 nan 8.360 nan 0.000 0.498 145 A N 1.422 124.232 122.820 -0.018 0.000 1.986 145 A HA -0.112 4.243 4.320 0.058 0.000 0.220 145 A C -0.414 177.212 177.584 0.069 0.000 1.171 145 A CA 1.427 53.497 52.037 0.055 0.000 0.640 145 A CB -1.450 17.649 19.000 0.166 0.000 0.811 145 A HN 0.318 nan 8.150 nan 0.000 0.451 146 P HA -0.118 nan 4.420 nan 0.000 0.214 146 P C 1.854 179.177 177.300 0.038 0.000 1.162 146 P CA 2.072 65.204 63.100 0.053 0.000 0.879 146 P CB -0.145 31.576 31.700 0.035 0.000 0.786 147 A N -0.839 121.983 122.820 0.004 0.000 1.930 147 A HA -0.129 4.226 4.320 0.058 0.000 0.217 147 A C 2.267 179.853 177.584 0.003 0.000 1.175 147 A CA 1.218 53.258 52.037 0.005 0.000 0.627 147 A CB -1.655 17.338 19.000 -0.012 0.000 0.815 147 A HN 0.061 nan 8.150 nan 0.000 0.443 148 L N -0.414 120.740 121.223 -0.114 0.000 1.990 148 L HA -0.171 4.204 4.340 0.058 0.000 0.213 148 L C 2.144 178.955 176.870 -0.097 0.000 1.072 148 L CA 0.759 55.420 54.840 -0.298 0.000 0.755 148 L CB -0.897 40.490 42.059 -1.121 0.000 0.889 148 L HN 0.486 nan 8.230 nan 0.000 0.432 152 L N 1.161 122.277 121.223 -0.179 0.000 2.042 152 L HA -0.007 4.367 4.340 0.058 0.000 0.210 152 L C 1.955 178.793 176.870 -0.053 0.000 1.076 152 L CA 1.801 56.548 54.840 -0.155 0.000 0.749 152 L CB -1.036 41.185 42.059 0.270 0.000 0.893 152 L HN 0.500 nan 8.230 nan 0.000 0.432 153 L N -0.081 121.155 121.223 0.021 0.000 2.013 153 L HA -0.182 4.192 4.340 0.058 0.000 0.212 153 L C 2.488 179.349 176.870 -0.015 0.000 1.073 153 L CA 2.250 57.138 54.840 0.080 0.000 0.753 153 L CB -1.270 40.832 42.059 0.071 0.000 0.890 153 L HN 0.369 nan 8.230 nan 0.000 0.432 154 A N -1.663 121.076 122.820 -0.135 0.000 2.067 154 A HA -0.067 4.287 4.320 0.058 0.000 0.217 154 A C 2.249 179.714 177.584 -0.198 0.000 1.156 154 A CA 0.434 52.374 52.037 -0.162 0.000 0.683 154 A CB -0.320 18.581 19.000 -0.165 0.000 0.808 154 A HN 0.296 nan 8.150 nan 0.000 0.455 155 R N 0.952 121.256 120.500 -0.327 0.000 2.088 155 R HA -0.140 4.235 4.340 0.058 0.000 0.232 155 R C 2.572 178.779 176.300 -0.153 0.000 1.136 155 R CA 2.054 57.963 56.100 -0.319 0.000 0.926 155 R CB -1.325 28.705 30.300 -0.450 0.000 0.837 155 R HN 0.686 nan 8.270 nan 0.000 0.429 156 S N 0.595 116.245 115.700 -0.083 0.000 2.447 156 S HA -0.073 4.431 4.470 0.058 0.000 0.233 156 S C 1.771 176.364 174.600 -0.012 0.000 1.006 156 S CA 0.594 58.768 58.200 -0.043 0.000 0.957 156 S CB 0.017 63.226 63.200 0.015 0.000 0.773 156 S HN 0.174 nan 8.310 nan 0.000 0.507 157 Q N 1.137 120.944 119.800 0.012 0.000 2.187 157 Q HA 0.166 4.541 4.340 0.058 0.000 0.199 157 Q C 2.292 178.314 176.000 0.037 0.000 0.957 157 Q CA 1.421 57.252 55.803 0.046 0.000 0.857 157 Q CB -0.988 27.775 28.738 0.041 0.000 0.929 157 Q HN 0.703 nan 8.270 nan 0.000 0.453 158 G N 0.234 109.040 108.800 0.011 0.000 2.464 158 G HA2 -0.026 3.968 3.960 0.058 0.000 0.217 158 G HA3 -0.026 3.968 3.960 0.058 0.000 0.217 158 G C 1.483 176.457 174.900 0.122 0.000 1.138 158 G CA 0.780 45.910 45.100 0.049 0.000 0.793 158 G HN 0.406 nan 8.290 nan 0.000 0.539 159 A N 1.323 124.177 122.820 0.057 0.000 1.872 159 A HA 0.377 4.731 4.320 0.058 0.000 0.214 159 A C 2.793 180.446 177.584 0.115 0.000 1.187 159 A CA 1.953 54.016 52.037 0.043 0.000 0.614 159 A CB -0.789 18.112 19.000 -0.166 0.000 0.826 159 A HN 0.663 nan 8.150 nan 0.000 0.442 160 A N -0.893 121.961 122.820 0.057 0.000 1.940 160 A HA -0.102 4.253 4.320 0.058 0.000 0.219 160 A C 2.298 179.941 177.584 0.099 0.000 1.176 160 A CA 2.399 54.474 52.037 0.065 0.000 0.631 160 A CB -1.178 17.848 19.000 0.044 0.000 0.814 160 A HN 0.435 nan 8.150 nan 0.000 0.446 161 T N 0.216 114.838 114.554 0.112 0.000 2.732 161 T HA -0.008 4.376 4.350 0.058 0.000 0.261 161 T C 1.834 176.610 174.700 0.128 0.000 1.040 161 T CA 1.273 63.434 62.100 0.101 0.000 1.145 161 T CB -0.339 68.579 68.868 0.083 0.000 0.866 161 T HN 0.341 nan 8.240 nan 0.000 0.427 162 L N 0.814 122.157 121.223 0.200 0.000 2.083 162 L HA -0.095 4.279 4.340 0.058 0.000 0.209 162 L C 3.021 180.041 176.870 0.249 0.000 1.083 162 L CA 1.125 56.084 54.840 0.199 0.000 0.752 162 L CB -0.691 41.382 42.059 0.025 0.000 0.899 162 L HN 0.266 nan 8.230 nan 0.000 0.433 163 A N -0.505 122.506 122.820 0.319 0.000 1.902 163 A HA -0.285 4.069 4.320 0.058 0.000 0.217 163 A C 2.259 179.887 177.584 0.073 0.000 1.181 163 A CA 1.838 54.034 52.037 0.265 0.000 0.623 163 A CB -0.532 18.613 19.000 0.241 0.000 0.818 163 A HN 0.481 nan 8.150 nan 0.000 0.443 164 Q N -0.083 119.715 119.800 -0.004 0.000 2.050 164 Q HA -0.148 4.226 4.340 0.058 0.000 0.202 164 Q C 2.227 178.135 176.000 -0.153 0.000 0.980 164 Q CA 1.979 57.671 55.803 -0.185 0.000 0.840 164 Q CB -0.132 28.547 28.738 -0.097 0.000 0.898 164 Q HN 0.647 nan 8.270 nan 0.000 0.424 165 S N 0.013 115.698 115.700 -0.024 0.000 2.382 165 S HA -0.091 4.413 4.470 0.058 0.000 0.228 165 S C 1.332 175.876 174.600 -0.093 0.000 1.027 165 S CA 1.018 59.177 58.200 -0.068 0.000 0.991 165 S CB -0.230 62.876 63.200 -0.156 0.000 0.823 165 S HN 0.349 nan 8.310 nan 0.000 0.469 166 F N 0.364 120.314 119.950 -0.000 0.000 2.797 166 F HA 0.236 4.791 4.527 0.046 0.000 0.302 166 F C 0.505 176.361 175.800 0.094 0.000 1.130 166 F CA -0.199 57.807 58.000 0.011 0.000 1.387 166 F CB -0.578 38.378 39.000 -0.073 0.000 1.107 166 F HN 0.116 nan 8.300 nan 0.000 0.577 167 H N 0.677 119.815 119.070 0.115 0.000 2.506 167 H HA -0.230 4.365 4.556 0.065 0.000 0.323 167 H C -0.533 174.851 175.328 0.093 0.000 1.076 167 H CA 0.520 56.607 56.048 0.065 0.000 1.108 167 H CB -1.049 28.719 29.762 0.009 0.000 1.569 167 H HN 0.091 nan 8.280 nan 0.000 0.399 168 D N 0.220 120.714 120.400 0.157 0.000 2.438 168 D HA 0.102 4.777 4.640 0.058 0.000 0.257 168 D C 1.093 177.472 176.300 0.131 0.000 1.148 168 D CA -0.317 53.771 54.000 0.146 0.000 0.902 168 D CB 0.513 41.394 40.800 0.135 0.000 1.062 168 D HN 0.662 nan 8.370 nan 0.000 0.518 169 E N 2.030 122.283 120.200 0.089 0.000 2.110 169 E HA -0.139 4.246 4.350 0.058 0.000 0.193 169 E C 1.701 178.341 176.600 0.065 0.000 0.988 169 E CA 1.160 57.598 56.400 0.063 0.000 0.804 169 E CB 0.096 29.822 29.700 0.043 0.000 0.745 169 E HN 0.606 nan 8.360 nan 0.000 0.458 170 G N 0.998 109.842 108.800 0.073 0.000 2.491 170 G HA2 -0.337 3.658 3.960 0.058 0.000 0.218 170 G HA3 -0.337 3.658 3.960 0.058 0.000 0.218 170 G C 1.342 176.291 174.900 0.082 0.000 1.180 170 G CA 0.930 46.069 45.100 0.064 0.000 0.774 170 G HN 0.394 nan 8.290 nan 0.000 0.562 171 F N 1.018 120.946 119.950 -0.037 0.000 2.065 171 F HA -0.121 4.428 4.527 0.038 0.000 0.298 171 F C 2.360 178.142 175.800 -0.030 0.000 1.112 171 F CA 1.435 59.404 58.000 -0.051 0.000 1.212 171 F CB -0.623 38.330 39.000 -0.080 0.000 0.975 171 F HN 0.092 nan 8.300 nan 0.000 0.476 172 L N 0.478 121.647 121.223 -0.089 0.000 2.197 172 L HA -0.237 4.138 4.340 0.058 0.000 0.215 172 L C 2.570 179.323 176.870 -0.195 0.000 1.095 172 L CA 1.808 56.540 54.840 -0.181 0.000 0.764 172 L CB -0.852 41.183 42.059 -0.040 0.000 0.897 172 L HN 0.180 nan 8.230 nan 0.000 0.436 173 R N -1.407 119.019 120.500 -0.124 0.000 2.057 173 R HA -0.068 4.306 4.340 0.058 0.000 0.224 173 R C 2.459 178.705 176.300 -0.090 0.000 1.136 173 R CA 1.127 57.183 56.100 -0.074 0.000 0.968 173 R CB -0.154 30.130 30.300 -0.026 0.000 0.863 173 R HN 0.547 nan 8.270 nan 0.000 0.433 174 S N 0.563 116.196 115.700 -0.112 0.000 2.440 174 S HA -0.115 4.390 4.470 0.058 0.000 0.238 174 S C 1.532 176.030 174.600 -0.171 0.000 1.010 174 S CA 0.960 59.101 58.200 -0.099 0.000 0.972 174 S CB -0.117 63.046 63.200 -0.061 0.000 0.774 174 S HN 0.246 nan 8.310 nan 0.000 0.501 175 E N 1.200 121.197 120.200 -0.337 0.000 2.076 175 E HA 0.065 4.450 4.350 0.058 0.000 0.190 175 E C 2.323 178.808 176.600 -0.191 0.000 0.979 175 E CA 0.731 56.917 56.400 -0.357 0.000 0.807 175 E CB -0.697 28.645 29.700 -0.597 0.000 0.761 175 E HN 0.456 nan 8.360 nan 0.000 0.454 176 V N 1.671 121.502 119.914 -0.138 0.000 2.295 176 V HA -0.257 3.897 4.120 0.058 0.000 0.246 176 V C 2.439 178.598 176.094 0.108 0.000 1.049 176 V CA 1.814 64.083 62.300 -0.052 0.000 1.024 176 V CB -0.950 30.885 31.823 0.020 0.000 0.648 176 V HN 0.245 nan 8.190 nan 0.000 0.447 177 A N -0.350 122.540 122.820 0.116 0.000 1.903 177 A HA -0.250 4.105 4.320 0.058 0.000 0.219 177 A C 1.572 179.237 177.584 0.135 0.000 1.191 177 A CA 1.966 54.093 52.037 0.151 0.000 0.638 177 A CB -0.578 18.455 19.000 0.055 0.000 0.823 177 A HN 0.634 nan 8.150 nan 0.000 0.451 181 R N 0.592 121.237 120.500 0.241 0.000 2.200 181 R HA -0.147 4.227 4.340 0.058 0.000 0.234 181 R C 1.901 178.321 176.300 0.200 0.000 1.127 181 R CA 1.827 58.032 56.100 0.175 0.000 0.989 181 R CB -0.032 30.353 30.300 0.141 0.000 0.869 181 R HN 0.263 nan 8.270 nan 0.000 0.459 182 W N 0.283 121.625 121.300 0.070 0.000 2.481 182 W HA -0.053 4.651 4.660 0.073 0.000 0.293 182 W C 1.502 178.074 176.519 0.087 0.000 1.201 182 W CA 0.260 57.648 57.345 0.072 0.000 1.328 182 W CB -0.222 29.292 29.460 0.090 0.000 1.112 182 W HN -0.039 nan 8.180 nan 0.000 0.546 183 L N 1.176 122.477 121.223 0.130 0.000 2.633 183 L HA -0.077 4.298 4.340 0.058 0.000 0.235 183 L C 1.317 178.136 176.870 -0.084 0.000 1.163 183 L CA 1.852 56.660 54.840 -0.053 0.000 0.859 183 L CB -0.596 41.578 42.059 0.192 0.000 0.973 183 L HN -0.101 nan 8.230 nan 0.000 0.451 184 D N -0.768 119.600 120.400 -0.054 0.000 2.369 184 D HA -0.023 4.652 4.640 0.058 0.000 0.231 184 D C 1.397 177.630 176.300 -0.113 0.000 0.967 184 D CA 0.816 54.786 54.000 -0.050 0.000 0.905 184 D CB -0.049 40.757 40.800 0.009 0.000 1.044 184 D HN 0.390 nan 8.370 nan 0.000 0.487 185 N N -0.206 118.410 118.700 -0.139 0.000 2.666 185 N HA -0.049 4.726 4.740 0.058 0.000 0.194 185 N C 0.792 176.134 175.510 -0.280 0.000 1.220 185 N CA 0.529 53.481 53.050 -0.162 0.000 0.928 185 N CB 0.370 38.794 38.487 -0.105 0.000 0.997 185 N HN 0.065 nan 8.380 nan 0.000 0.447 186 T N -0.321 114.018 114.554 -0.357 0.000 3.391 186 T HA 0.195 4.579 4.350 0.058 0.000 0.233 186 T C 0.871 175.436 174.700 -0.226 0.000 0.960 186 T CA -0.207 61.634 62.100 -0.431 0.000 1.342 186 T CB 0.276 68.708 68.868 -0.726 0.000 1.124 186 T HN -0.064 nan 8.240 nan 0.000 0.396 187 L N 2.050 123.181 121.223 -0.153 0.000 2.394 187 L HA 0.293 4.667 4.340 0.058 0.000 0.229 187 L C -1.895 174.938 176.870 -0.062 0.000 1.225 187 L CA -1.235 53.565 54.840 -0.066 0.000 0.829 187 L CB -0.627 41.415 42.059 -0.029 0.000 1.195 187 L HN 0.288 nan 8.230 nan 0.000 0.548 191 T N 0.000 114.543 114.554 -0.018 0.000 3.816 191 T HA 0.000 4.385 4.350 0.058 0.000 0.228 191 T CA 0.000 62.091 62.100 -0.016 0.000 1.349 191 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 191 T HN 0.000 nan 8.240 nan 0.000 0.658