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 3q8h_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDFRIGQGYD VHQLVPGRPL IIGGVTIPYE RGLLGHSDAD VLLHAITDAL DATA SEQUENCE FGAAALGDIG RHFSDTDPRF KGADSRALLR ECASRVAQAG FAIRNVDSTI DATA SEQUENCE IAQAPKLAPH IDAMRANIAA DLDLPLDRVN VKAKTNEKLG YLGRGEGIEA DATA SEQUENCE QAAALVVR 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 0.000 176.258 176.300 -0.069 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.669 32.600 0.114 0.000 1.302 2 D N 1.631 121.906 120.400 -0.209 0.000 2.619 2 D HA 0.509 5.149 4.640 0.000 0.000 0.224 2 D C -0.589 175.642 176.300 -0.116 0.000 1.133 2 D CA -0.138 53.814 54.000 -0.080 0.000 1.017 2 D CB -0.853 39.918 40.800 -0.049 0.000 1.077 2 D HN 0.487 nan 8.370 nan 0.000 0.503 3 F N 1.876 121.872 119.950 0.078 0.000 2.418 3 F HA 0.390 4.917 4.527 -0.000 0.000 0.341 3 F C 1.316 177.156 175.800 0.066 0.000 1.120 3 F CA -0.049 57.995 58.000 0.074 0.000 1.232 3 F CB 0.701 39.728 39.000 0.044 0.000 1.175 3 F HN -0.085 nan 8.300 nan 0.000 0.569 4 R N 3.023 123.662 120.500 0.232 0.000 2.698 4 R HA 0.576 4.916 4.340 0.000 0.000 0.275 4 R C -0.991 175.345 176.300 0.060 0.000 1.001 4 R CA -0.871 55.286 56.100 0.096 0.000 0.896 4 R CB 2.005 32.288 30.300 -0.027 0.000 1.218 4 R HN 0.782 nan 8.270 nan 0.000 0.462 5 I N -2.001 118.586 120.570 0.028 0.000 2.562 5 I HA 0.902 5.072 4.170 0.000 0.000 0.301 5 I C 0.028 176.135 176.117 -0.016 0.000 1.003 5 I CA -0.844 60.463 61.300 0.010 0.000 1.127 5 I CB 2.470 40.479 38.000 0.015 0.000 1.304 5 I HN 0.534 nan 8.210 nan 0.000 0.446 6 G N 3.749 112.538 108.800 -0.018 0.000 2.612 6 G HA2 0.651 4.611 3.960 0.000 0.000 0.298 6 G HA3 0.651 4.611 3.960 0.000 0.000 0.298 6 G C -1.689 173.211 174.900 0.001 0.000 1.336 6 G CA -0.644 44.446 45.100 -0.017 0.000 0.953 6 G HN 0.848 nan 8.290 nan 0.000 0.482 7 Q N -0.519 119.290 119.800 0.016 0.000 2.359 7 Q HA 0.773 5.113 4.340 0.000 0.000 0.274 7 Q C -0.462 175.572 176.000 0.056 0.000 1.074 7 Q CA -0.927 54.896 55.803 0.033 0.000 0.810 7 Q CB 2.129 30.886 28.738 0.032 0.000 1.342 7 Q HN 0.984 nan 8.270 nan 0.000 0.427 8 G N 0.753 109.599 108.800 0.076 0.000 2.620 8 G HA2 0.580 4.540 3.960 0.000 0.000 0.301 8 G HA3 0.580 4.540 3.960 0.000 0.000 0.301 8 G C -2.317 172.684 174.900 0.167 0.000 1.347 8 G CA -0.853 44.311 45.100 0.107 0.000 0.971 8 G HN 0.611 nan 8.290 nan 0.000 0.488 9 Y N 0.973 121.297 120.300 0.040 0.000 2.457 9 Y HA 0.650 5.201 4.550 0.000 0.000 0.343 9 Y C -1.596 174.336 175.900 0.053 0.000 0.994 9 Y CA -0.826 57.298 58.100 0.041 0.000 1.031 9 Y CB 2.749 41.228 38.460 0.031 0.000 1.246 9 Y HN 0.633 nan 8.280 nan 0.000 0.449 10 D N 3.115 123.108 120.400 -0.679 0.000 2.609 10 D HA 0.600 5.240 4.640 0.000 0.000 0.239 10 D C -2.038 173.845 176.300 -0.695 0.000 1.229 10 D CA -0.269 53.404 54.000 -0.546 0.000 0.808 10 D CB 2.667 43.413 40.800 -0.089 0.000 1.448 10 D HN 0.536 nan 8.370 nan 0.000 0.433 11 V N 2.695 122.317 119.914 -0.485 0.000 2.969 11 V HA 0.530 4.650 4.120 0.000 0.000 0.304 11 V C -1.755 174.115 176.094 -0.374 0.000 1.192 11 V CA -0.336 61.791 62.300 -0.288 0.000 0.962 11 V CB 2.056 33.791 31.823 -0.145 0.000 1.045 11 V HN 0.713 nan 8.190 nan 0.000 0.428 12 H N 3.478 122.545 119.070 -0.005 0.000 2.865 12 H HA 0.474 5.030 4.556 0.000 0.000 0.372 12 H C -0.937 174.400 175.328 0.015 0.000 1.173 12 H CA -0.646 55.411 56.048 0.014 0.000 1.147 12 H CB 2.338 32.112 29.762 0.020 0.000 1.805 12 H HN 0.659 nan 8.280 nan 0.000 0.553 13 Q N 1.339 121.223 119.800 0.139 0.000 2.327 13 Q HA 0.269 4.609 4.340 0.000 0.000 0.254 13 Q C -0.207 175.852 176.000 0.099 0.000 0.952 13 Q CA -0.350 55.505 55.803 0.087 0.000 0.884 13 Q CB 1.359 30.127 28.738 0.049 0.000 1.224 13 Q HN 0.274 nan 8.270 nan 0.000 0.422 14 L N 3.073 124.354 121.223 0.096 0.000 2.276 14 L HA 0.397 4.737 4.340 0.000 0.000 0.286 14 L C -0.286 176.629 176.870 0.074 0.000 1.061 14 L CA -0.638 54.263 54.840 0.102 0.000 0.807 14 L CB 0.945 43.093 42.059 0.148 0.000 1.177 14 L HN 0.405 nan 8.230 nan 0.000 0.429 15 V N 2.083 122.030 119.914 0.056 0.000 3.007 15 V HA 0.702 4.822 4.120 0.000 0.000 0.311 15 V C -2.644 173.458 176.094 0.012 0.000 1.120 15 V CA -2.258 60.059 62.300 0.028 0.000 0.980 15 V CB 1.825 33.660 31.823 0.020 0.000 1.033 15 V HN 0.467 nan 8.190 nan 0.000 0.429 16 P HA 0.364 nan 4.420 nan 0.000 0.272 16 P C 0.808 178.099 177.300 -0.015 0.000 1.230 16 P CA 1.419 64.507 63.100 -0.021 0.000 0.788 16 P CB 1.155 32.840 31.700 -0.026 0.000 0.949 17 G N 0.662 109.450 108.800 -0.020 0.000 2.143 17 G HA2 -0.225 3.736 3.960 0.000 0.000 0.249 17 G HA3 -0.225 3.736 3.960 0.000 0.000 0.249 17 G C 0.109 175.002 174.900 -0.011 0.000 0.981 17 G CA -0.214 44.877 45.100 -0.015 0.000 0.665 17 G HN 0.657 nan 8.290 nan 0.000 0.528 18 R N 0.321 120.817 120.500 -0.008 0.000 2.686 18 R HA 0.506 4.846 4.340 0.000 0.000 0.283 18 R C -2.606 173.695 176.300 0.000 0.000 0.978 18 R CA -1.833 54.263 56.100 -0.006 0.000 0.897 18 R CB 2.630 32.926 30.300 -0.008 0.000 1.192 18 R HN 0.092 nan 8.270 nan 0.000 0.457 19 P HA 0.050 nan 4.420 nan 0.000 0.275 19 P C -0.924 176.374 177.300 -0.004 0.000 1.228 19 P CA -0.539 62.559 63.100 -0.003 0.000 0.786 19 P CB 0.817 32.507 31.700 -0.017 0.000 0.927 20 L N 4.109 125.339 121.223 0.011 0.000 2.283 20 L HA 0.367 4.708 4.340 0.000 0.000 0.287 20 L C -0.485 176.345 176.870 -0.066 0.000 1.073 20 L CA -0.076 54.758 54.840 -0.010 0.000 0.822 20 L CB -0.593 41.481 42.059 0.024 0.000 1.186 20 L HN 0.219 nan 8.230 nan 0.000 0.436 21 I N 6.896 127.416 120.570 -0.084 0.000 2.410 21 I HA 0.436 4.606 4.170 0.000 0.000 0.286 21 I C -0.706 175.340 176.117 -0.118 0.000 1.009 21 I CA -0.318 60.922 61.300 -0.101 0.000 1.111 21 I CB 1.415 39.361 38.000 -0.090 0.000 1.262 21 I HN 0.480 nan 8.210 nan 0.000 0.443 22 I N 4.812 125.312 120.570 -0.117 0.000 2.534 22 I HA 0.397 4.567 4.170 0.000 0.000 0.288 22 I C 0.815 176.881 176.117 -0.086 0.000 1.077 22 I CA -0.611 60.624 61.300 -0.108 0.000 1.051 22 I CB 2.055 39.995 38.000 -0.100 0.000 1.234 22 I HN 0.815 nan 8.210 nan 0.000 0.425 23 G N 3.990 112.742 108.800 -0.079 0.000 2.283 23 G HA2 -0.126 3.834 3.960 0.000 0.000 0.280 23 G HA3 -0.126 3.834 3.960 0.000 0.000 0.280 23 G C 1.016 175.887 174.900 -0.050 0.000 1.029 23 G CA 0.680 45.747 45.100 -0.055 0.000 0.840 23 G HN 1.669 nan 8.290 nan 0.000 0.505 24 G N -3.202 105.559 108.800 -0.064 0.000 2.184 24 G HA2 -0.063 3.897 3.960 0.000 0.000 0.264 24 G HA3 -0.063 3.897 3.960 0.000 0.000 0.264 24 G C 0.415 175.285 174.900 -0.051 0.000 0.975 24 G CA 0.629 45.697 45.100 -0.053 0.000 0.642 24 G HN 1.688 nan 8.290 nan 0.000 0.536 25 V N 1.853 121.729 119.914 -0.063 0.000 2.407 25 V HA 0.523 4.643 4.120 0.000 0.000 0.278 25 V C 0.758 176.781 176.094 -0.119 0.000 1.037 25 V CA -0.053 62.203 62.300 -0.075 0.000 0.900 25 V CB 1.534 33.319 31.823 -0.062 0.000 0.983 25 V HN 0.264 nan 8.190 nan 0.000 0.459 26 T N 7.083 121.576 114.554 -0.101 0.000 2.761 26 T HA 0.530 4.880 4.350 0.000 0.000 0.296 26 T C -0.104 174.490 174.700 -0.176 0.000 0.934 26 T CA 0.266 62.302 62.100 -0.107 0.000 1.091 26 T CB 0.020 68.853 68.868 -0.059 0.000 0.896 26 T HN 0.389 nan 8.240 nan 0.000 0.515 27 I N 5.729 126.173 120.570 -0.210 0.000 2.406 27 I HA 0.329 4.499 4.170 0.000 0.000 0.290 27 I C -2.215 173.851 176.117 -0.085 0.000 0.999 27 I CA -2.843 58.269 61.300 -0.314 0.000 1.124 27 I CB 1.905 39.642 38.000 -0.439 0.000 1.289 27 I HN 0.331 nan 8.210 nan 0.000 0.441 28 P HA 0.122 nan 4.420 nan 0.000 0.267 28 P C -1.381 176.030 177.300 0.186 0.000 1.205 28 P CA 0.365 63.509 63.100 0.072 0.000 0.765 28 P CB 0.168 31.915 31.700 0.079 0.000 0.828 29 Y N 0.304 120.592 120.300 -0.019 0.000 2.598 29 Y HA 0.313 4.863 4.550 -0.000 0.000 0.333 29 Y C 0.924 176.817 175.900 -0.012 0.000 1.196 29 Y CA -0.389 57.703 58.100 -0.013 0.000 1.145 29 Y CB 0.404 38.852 38.460 -0.020 0.000 1.349 29 Y HN 0.285 nan 8.280 nan 0.000 0.469 30 E N 3.042 122.899 120.200 -0.571 0.000 2.482 30 E HA 0.226 4.576 4.350 0.000 0.000 0.196 30 E C 0.178 176.622 176.600 -0.261 0.000 1.047 30 E CA 0.889 57.074 56.400 -0.360 0.000 0.869 30 E CB 0.113 29.591 29.700 -0.370 0.000 0.836 30 E HN 0.508 nan 8.360 nan 0.000 0.520 31 R N -2.425 117.924 120.500 -0.251 0.000 2.867 31 R HA 0.689 5.029 4.340 0.000 0.000 0.268 31 R C -0.084 176.308 176.300 0.153 0.000 1.014 31 R CA -0.339 55.753 56.100 -0.013 0.000 0.946 31 R CB 2.475 32.786 30.300 0.019 0.000 1.208 31 R HN 0.246 nan 8.270 nan 0.000 0.477 32 G N 0.535 109.391 108.800 0.093 0.000 2.766 32 G HA2 0.549 4.509 3.960 0.000 0.000 0.288 32 G HA3 0.549 4.509 3.960 0.000 0.000 0.288 32 G C -1.331 173.594 174.900 0.042 0.000 1.408 32 G CA -0.869 44.275 45.100 0.073 0.000 0.852 32 G HN 0.264 nan 8.290 nan 0.000 0.487 33 L N 0.188 121.410 121.223 -0.002 0.000 2.350 33 L HA 0.470 4.810 4.340 0.000 0.000 0.275 33 L C -0.262 176.577 176.870 -0.051 0.000 1.099 33 L CA -0.712 54.117 54.840 -0.018 0.000 0.808 33 L CB 1.456 43.474 42.059 -0.068 0.000 1.149 33 L HN 0.345 nan 8.230 nan 0.000 0.442 34 L N 2.534 123.757 121.223 0.000 0.000 2.289 34 L HA 0.906 5.247 4.340 0.000 0.000 0.285 34 L C 0.144 177.022 176.870 0.014 0.000 1.049 34 L CA 0.540 55.382 54.840 0.004 0.000 0.804 34 L CB 1.134 43.217 42.059 0.040 0.000 1.195 34 L HN 0.714 nan 8.230 nan 0.000 0.428 35 G N 2.234 111.010 108.800 -0.040 0.000 2.351 35 G HA2 0.079 4.040 3.960 0.000 0.000 0.279 35 G HA3 0.079 4.040 3.960 0.000 0.000 0.279 35 G C -1.447 173.428 174.900 -0.042 0.000 1.297 35 G CA -0.948 44.145 45.100 -0.010 0.000 0.886 35 G HN 0.768 nan 8.290 nan 0.000 0.493 36 H N 0.850 120.013 119.070 0.156 0.000 2.964 36 H HA 0.499 5.054 4.556 -0.000 0.000 0.328 36 H C 1.460 176.852 175.328 0.106 0.000 1.030 36 H CA 2.285 58.404 56.048 0.119 0.000 1.445 36 H CB 0.646 30.475 29.762 0.112 0.000 1.449 36 H HN 1.865 nan 8.280 nan 0.000 0.581 37 S N 2.338 118.137 115.700 0.165 0.000 3.949 37 S HA -0.319 4.151 4.470 0.000 0.000 0.626 37 S C 1.466 176.090 174.600 0.039 0.000 2.168 37 S CA 1.666 59.928 58.200 0.104 0.000 4.124 37 S CB -1.406 61.877 63.200 0.138 0.000 0.220 37 S HN 0.902 nan 8.310 nan 0.000 0.750 38 D N 0.958 121.366 120.400 0.013 0.000 2.328 38 D HA 0.524 5.164 4.640 0.000 0.000 0.226 38 D C 0.915 177.127 176.300 -0.147 0.000 1.066 38 D CA 1.504 55.471 54.000 -0.055 0.000 0.861 38 D CB -0.652 40.115 40.800 -0.056 0.000 0.912 38 D HN 2.157 nan 8.370 nan 0.000 0.521 39 A N 0.531 123.239 122.820 -0.187 0.000 2.822 39 A HA -0.240 4.080 4.320 0.000 0.000 0.287 39 A C 0.383 177.624 177.584 -0.571 0.000 1.479 39 A CA 0.733 52.458 52.037 -0.520 0.000 0.779 39 A CB -2.332 16.321 19.000 -0.578 0.000 1.022 39 A HN 0.399 nan 8.150 nan 0.000 0.532 40 D N 0.253 120.305 120.400 -0.580 0.000 2.398 40 D HA 0.250 4.890 4.640 0.000 0.000 0.250 40 D C 1.289 177.244 176.300 -0.574 0.000 1.287 40 D CA 0.879 54.595 54.000 -0.474 0.000 0.992 40 D CB 0.711 41.319 40.800 -0.321 0.000 1.071 40 D HN 0.472 nan 8.370 nan 0.000 0.514 41 V N 5.269 125.024 119.914 -0.265 0.000 2.392 41 V HA -0.246 3.874 4.120 0.000 0.000 0.249 41 V C 2.116 178.172 176.094 -0.064 0.000 1.059 41 V CA 1.542 63.818 62.300 -0.040 0.000 1.051 41 V CB -0.252 31.619 31.823 0.081 0.000 0.658 41 V HN 0.540 nan 8.190 nan 0.000 0.455 42 L N -0.423 120.745 121.223 -0.092 0.000 2.044 42 L HA -0.033 4.307 4.340 0.000 0.000 0.205 42 L C 2.161 179.010 176.870 -0.035 0.000 1.075 42 L CA 2.003 56.811 54.840 -0.053 0.000 0.747 42 L CB -0.558 41.468 42.059 -0.054 0.000 0.903 42 L HN 0.288 nan 8.230 nan 0.000 0.435 43 L N -1.289 119.893 121.223 -0.068 0.000 2.093 43 L HA -0.209 4.131 4.340 0.000 0.000 0.208 43 L C 2.512 179.443 176.870 0.101 0.000 1.085 43 L CA 1.315 56.147 54.840 -0.013 0.000 0.755 43 L CB -0.856 41.182 42.059 -0.035 0.000 0.904 43 L HN 0.444 nan 8.230 nan 0.000 0.435 44 H N -0.428 118.655 119.070 0.021 0.000 2.353 44 H HA -0.127 4.429 4.556 0.000 0.000 0.300 44 H C 2.372 177.723 175.328 0.038 0.000 1.090 44 H CA 0.761 56.841 56.048 0.054 0.000 1.327 44 H CB 0.139 29.965 29.762 0.106 0.000 1.383 44 H HN 0.391 nan 8.280 nan 0.000 0.508 45 A N 1.126 124.031 122.820 0.142 0.000 1.902 45 A HA -0.142 4.178 4.320 0.000 0.000 0.217 45 A C 2.388 180.004 177.584 0.053 0.000 1.181 45 A CA 1.284 53.365 52.037 0.073 0.000 0.623 45 A CB -0.655 18.358 19.000 0.021 0.000 0.818 45 A HN 0.295 nan 8.150 nan 0.000 0.443 46 I N -0.516 120.072 120.570 0.030 0.000 2.226 46 I HA -0.230 3.940 4.170 0.000 0.000 0.245 46 I C 2.610 178.703 176.117 -0.041 0.000 1.100 46 I CA 1.720 63.017 61.300 -0.006 0.000 1.374 46 I CB -0.675 37.315 38.000 -0.018 0.000 1.057 46 I HN 0.254 nan 8.210 nan 0.000 0.413 47 T N 0.008 114.545 114.554 -0.028 0.000 2.665 47 T HA -0.239 4.111 4.350 0.000 0.000 0.268 47 T C 1.583 176.223 174.700 -0.099 0.000 1.035 47 T CA 1.853 63.882 62.100 -0.118 0.000 1.151 47 T CB -0.328 68.554 68.868 0.023 0.000 0.862 47 T HN 0.292 nan 8.240 nan 0.000 0.438 48 D N 0.712 121.154 120.400 0.070 0.000 2.144 48 D HA 0.047 4.687 4.640 0.000 0.000 0.200 48 D C 2.282 178.626 176.300 0.074 0.000 0.978 48 D CA 1.043 55.126 54.000 0.139 0.000 0.833 48 D CB -0.405 40.474 40.800 0.131 0.000 0.961 48 D HN 0.382 nan 8.370 nan 0.000 0.470 49 A N 0.207 123.040 122.820 0.022 0.000 1.933 49 A HA -0.118 4.202 4.320 0.000 0.000 0.218 49 A C 2.363 179.919 177.584 -0.046 0.000 1.175 49 A CA 0.906 52.943 52.037 -0.000 0.000 0.628 49 A CB -0.662 18.336 19.000 -0.004 0.000 0.814 49 A HN 0.242 nan 8.150 nan 0.000 0.444 50 L N -2.085 119.069 121.223 -0.115 0.000 2.027 50 L HA -0.121 4.219 4.340 0.000 0.000 0.206 50 L C 2.451 179.214 176.870 -0.180 0.000 1.074 50 L CA 1.088 55.814 54.840 -0.190 0.000 0.745 50 L CB -0.583 41.306 42.059 -0.283 0.000 0.898 50 L HN 0.328 nan 8.230 nan 0.000 0.433 51 F N 0.523 120.404 119.950 -0.114 0.000 2.161 51 F HA -0.149 4.378 4.527 0.000 0.000 0.300 51 F C 2.473 178.209 175.800 -0.107 0.000 1.089 51 F CA 1.255 59.173 58.000 -0.136 0.000 1.282 51 F CB -1.472 37.440 39.000 -0.147 0.000 1.010 51 F HN 0.025 nan 8.300 nan 0.000 0.485 52 G N -0.663 108.197 108.800 0.100 0.000 2.421 52 G HA2 -0.172 3.788 3.960 0.000 0.000 0.216 52 G HA3 -0.172 3.788 3.960 0.000 0.000 0.216 52 G C 1.918 176.791 174.900 -0.045 0.000 1.171 52 G CA 0.893 46.011 45.100 0.029 0.000 0.775 52 G HN 0.466 nan 8.290 nan 0.000 0.543 53 A N 0.876 123.639 122.820 -0.095 0.000 1.972 53 A HA 0.349 4.669 4.320 0.000 0.000 0.219 53 A C 2.552 179.905 177.584 -0.385 0.000 1.169 53 A CA 2.034 53.964 52.037 -0.178 0.000 0.635 53 A CB -0.454 18.450 19.000 -0.160 0.000 0.810 53 A HN 0.830 nan 8.150 nan 0.000 0.446 54 A N -1.676 120.887 122.820 -0.428 0.000 2.251 54 A HA 0.518 4.838 4.320 0.000 0.000 0.209 54 A C 1.347 178.793 177.584 -0.229 0.000 1.187 54 A CA 1.023 52.633 52.037 -0.712 0.000 0.823 54 A CB -0.960 17.780 19.000 -0.433 0.000 0.846 54 A HN 1.982 nan 8.150 nan 0.000 0.486 55 A N -1.127 121.629 122.820 -0.106 0.000 2.745 55 A HA -0.162 4.158 4.320 0.000 0.000 0.296 55 A C 0.676 178.288 177.584 0.045 0.000 1.500 55 A CA 1.208 53.243 52.037 -0.003 0.000 0.766 55 A CB -2.277 16.735 19.000 0.020 0.000 1.030 55 A HN 0.653 nan 8.150 nan 0.000 0.489 56 L N -1.236 120.036 121.223 0.081 0.000 2.700 56 L HA 0.463 4.803 4.340 0.000 0.000 0.234 56 L C 1.679 178.580 176.870 0.052 0.000 1.156 56 L CA 0.514 55.429 54.840 0.126 0.000 0.946 56 L CB -0.293 41.924 42.059 0.263 0.000 1.216 56 L HN 1.418 nan 8.230 nan 0.000 0.493 57 G N 1.534 110.333 108.800 -0.000 0.000 2.603 57 G HA2 -0.265 3.695 3.960 0.000 0.000 0.245 57 G HA3 -0.265 3.695 3.960 0.000 0.000 0.245 57 G C -0.821 174.044 174.900 -0.057 0.000 1.195 57 G CA 0.088 45.146 45.100 -0.070 0.000 0.953 57 G HN 0.459 nan 8.290 nan 0.000 0.566 58 D N -1.672 118.639 120.400 -0.149 0.000 2.677 58 D HA 0.583 5.224 4.640 0.000 0.000 0.298 58 D C 1.188 177.367 176.300 -0.203 0.000 1.250 58 D CA -0.097 53.854 54.000 -0.082 0.000 0.888 58 D CB 0.509 41.297 40.800 -0.020 0.000 1.397 58 D HN 0.935 nan 8.370 nan 0.000 0.461 59 I N 0.050 120.615 120.570 -0.008 0.000 2.264 59 I HA -0.087 4.083 4.170 0.000 0.000 0.248 59 I C 1.853 177.885 176.117 -0.140 0.000 1.111 59 I CA 2.067 63.373 61.300 0.010 0.000 1.382 59 I CB -0.234 37.850 38.000 0.140 0.000 1.060 59 I HN 0.619 nan 8.210 nan 0.000 0.418 60 G N -0.041 108.673 108.800 -0.143 0.000 2.448 60 G HA2 -0.170 3.790 3.960 0.000 0.000 0.218 60 G HA3 -0.170 3.790 3.960 0.000 0.000 0.218 60 G C 1.690 176.483 174.900 -0.178 0.000 1.135 60 G CA 0.129 45.141 45.100 -0.146 0.000 0.784 60 G HN 0.332 nan 8.290 nan 0.000 0.543 61 R N -0.768 119.579 120.500 -0.255 0.000 2.193 61 R HA 0.095 4.435 4.340 0.000 0.000 0.213 61 R C 2.004 177.984 176.300 -0.534 0.000 1.055 61 R CA 0.756 56.648 56.100 -0.347 0.000 0.995 61 R CB -0.118 29.963 30.300 -0.365 0.000 0.893 61 R HN 0.422 nan 8.270 nan 0.000 0.459 62 H N -1.566 117.111 119.070 -0.655 0.000 2.516 62 H HA 0.116 4.673 4.556 0.000 0.000 0.284 62 H C -0.276 174.642 175.328 -0.684 0.000 0.999 62 H CA 0.638 56.153 56.048 -0.889 0.000 1.303 62 H CB 0.625 29.394 29.762 -1.656 0.000 1.452 62 H HN -0.029 nan 8.280 nan 0.000 0.530 63 F N 1.214 121.101 119.950 -0.104 0.000 2.500 63 F HA 0.505 5.032 4.527 0.000 0.000 0.349 63 F C 0.563 176.347 175.800 -0.028 0.000 1.127 63 F CA -1.013 56.903 58.000 -0.140 0.000 0.998 63 F CB 0.967 39.809 39.000 -0.263 0.000 1.237 63 F HN -0.030 nan 8.300 nan 0.000 0.439 64 S N 0.267 116.108 115.700 0.234 0.000 2.722 64 S HA 0.560 5.030 4.470 0.000 0.000 0.292 64 S C 1.133 175.847 174.600 0.190 0.000 1.135 64 S CA -0.063 58.234 58.200 0.162 0.000 1.003 64 S CB 0.270 63.539 63.200 0.115 0.000 1.067 64 S HN 0.668 nan 8.310 nan 0.000 0.546 65 D N -0.060 120.427 120.400 0.144 0.000 2.178 65 D HA 0.163 4.803 4.640 0.000 0.000 0.202 65 D C 1.875 178.241 176.300 0.108 0.000 0.974 65 D CA 2.273 56.350 54.000 0.128 0.000 0.841 65 D CB -1.387 39.476 40.800 0.105 0.000 0.953 65 D HN 0.918 nan 8.370 nan 0.000 0.478 66 T N -1.144 113.469 114.554 0.099 0.000 3.035 66 T HA 0.063 4.413 4.350 0.000 0.000 0.268 66 T C 1.082 175.830 174.700 0.081 0.000 1.109 66 T CA 1.080 63.226 62.100 0.076 0.000 1.119 66 T CB -0.150 68.752 68.868 0.058 0.000 0.900 66 T HN 0.282 nan 8.240 nan 0.000 0.503 67 D N 1.208 121.686 120.400 0.130 0.000 2.316 67 D HA 0.174 4.814 4.640 0.000 0.000 0.245 67 D C -1.459 174.856 176.300 0.026 0.000 1.171 67 D CA -2.222 51.845 54.000 0.111 0.000 0.856 67 D CB 2.025 42.991 40.800 0.277 0.000 1.090 67 D HN 0.074 nan 8.370 nan 0.000 0.476 68 P HA -0.071 nan 4.420 nan 0.000 0.223 68 P C 1.103 178.309 177.300 -0.156 0.000 1.151 68 P CA 0.532 63.593 63.100 -0.066 0.000 0.787 68 P CB 0.539 32.205 31.700 -0.056 0.000 0.788 69 R N -1.106 119.187 120.500 -0.345 0.000 2.115 69 R HA -0.025 4.315 4.340 0.000 0.000 0.230 69 R C 1.374 177.329 176.300 -0.574 0.000 1.111 69 R CA 1.231 56.967 56.100 -0.607 0.000 0.976 69 R CB -0.414 29.231 30.300 -1.091 0.000 0.870 69 R HN 0.260 nan 8.270 nan 0.000 0.445 70 F N 0.191 120.162 119.950 0.034 0.000 2.682 70 F HA 0.231 4.758 4.527 0.000 0.000 0.308 70 F C 0.943 176.748 175.800 0.008 0.000 1.093 70 F CA -0.518 57.483 58.000 0.002 0.000 1.244 70 F CB -0.340 38.671 39.000 0.017 0.000 1.052 70 F HN -0.222 nan 8.300 nan 0.000 0.573 71 K N 1.016 121.486 120.400 0.117 0.000 2.430 71 K HA 0.433 4.753 4.320 0.000 0.000 0.280 71 K C 1.335 177.975 176.600 0.066 0.000 1.063 71 K CA 0.436 56.775 56.287 0.086 0.000 1.071 71 K CB -1.267 31.260 32.500 0.046 0.000 0.899 71 K HN 0.842 nan 8.250 nan 0.000 0.473 72 G N 0.381 109.223 108.800 0.070 0.000 2.179 72 G HA2 0.095 4.055 3.960 0.000 0.000 0.257 72 G HA3 0.095 4.055 3.960 0.000 0.000 0.257 72 G C 0.494 175.421 174.900 0.045 0.000 1.010 72 G CA 0.744 45.873 45.100 0.049 0.000 0.736 72 G HN 2.082 nan 8.290 nan 0.000 0.513 73 A N 0.287 123.145 122.820 0.063 0.000 2.425 73 A HA 0.558 4.878 4.320 0.000 0.000 0.249 73 A C 0.700 178.296 177.584 0.021 0.000 1.084 73 A CA 0.485 52.551 52.037 0.047 0.000 0.781 73 A CB 0.340 19.388 19.000 0.081 0.000 1.019 73 A HN 0.961 nan 8.150 nan 0.000 0.490 74 D N 1.296 121.700 120.400 0.007 0.000 2.377 74 D HA 0.207 4.847 4.640 0.000 0.000 0.245 74 D C 0.796 177.091 176.300 -0.009 0.000 1.196 74 D CA 0.114 54.115 54.000 0.000 0.000 0.962 74 D CB 0.493 41.288 40.800 -0.009 0.000 1.127 74 D HN 0.170 nan 8.370 nan 0.000 0.471 75 S N -0.437 115.267 115.700 0.006 0.000 2.474 75 S HA -0.073 4.397 4.470 0.000 0.000 0.235 75 S C 1.721 176.312 174.600 -0.015 0.000 0.997 75 S CA 0.436 58.655 58.200 0.032 0.000 0.949 75 S CB -0.212 63.008 63.200 0.033 0.000 0.766 75 S HN 0.420 nan 8.310 nan 0.000 0.517 76 R N 1.256 121.739 120.500 -0.028 0.000 2.090 76 R HA 0.090 4.430 4.340 0.000 0.000 0.228 76 R C 2.625 178.903 176.300 -0.037 0.000 1.110 76 R CA 1.098 57.179 56.100 -0.030 0.000 0.973 76 R CB -0.457 29.828 30.300 -0.025 0.000 0.869 76 R HN 0.393 nan 8.270 nan 0.000 0.440 77 A N 1.474 124.271 122.820 -0.038 0.000 1.908 77 A HA -0.141 4.179 4.320 0.000 0.000 0.218 77 A C 2.167 179.685 177.584 -0.109 0.000 1.181 77 A CA 1.216 53.232 52.037 -0.035 0.000 0.627 77 A CB -0.552 18.447 19.000 -0.001 0.000 0.818 77 A HN 0.168 nan 8.150 nan 0.000 0.445 78 L N -1.217 119.872 121.223 -0.223 0.000 2.093 78 L HA -0.151 4.189 4.340 0.000 0.000 0.208 78 L C 2.553 179.297 176.870 -0.210 0.000 1.085 78 L CA 1.091 55.634 54.840 -0.495 0.000 0.755 78 L CB -0.579 41.127 42.059 -0.588 0.000 0.904 78 L HN 0.457 nan 8.230 nan 0.000 0.435 79 L N 0.132 121.298 121.223 -0.094 0.000 2.046 79 L HA -0.173 4.167 4.340 0.000 0.000 0.208 79 L C 2.707 179.543 176.870 -0.056 0.000 1.077 79 L CA 1.668 56.472 54.840 -0.060 0.000 0.747 79 L CB -0.463 41.572 42.059 -0.040 0.000 0.896 79 L HN 0.069 nan 8.230 nan 0.000 0.432 80 R N -0.678 119.801 120.500 -0.035 0.000 2.096 80 R HA -0.186 4.154 4.340 0.000 0.000 0.235 80 R C 2.205 178.522 176.300 0.028 0.000 1.127 80 R CA 1.366 57.463 56.100 -0.005 0.000 0.968 80 R CB -0.314 29.991 30.300 0.008 0.000 0.861 80 R HN 0.359 nan 8.270 nan 0.000 0.440 81 E N 0.586 120.816 120.200 0.050 0.000 2.106 81 E HA -0.171 4.179 4.350 0.000 0.000 0.192 81 E C 1.895 178.612 176.600 0.195 0.000 0.984 81 E CA 1.148 57.648 56.400 0.166 0.000 0.806 81 E CB -0.436 29.384 29.700 0.199 0.000 0.750 81 E HN 0.312 nan 8.360 nan 0.000 0.458 82 C N 0.245 119.620 119.300 0.125 0.000 2.393 82 C HA -0.099 4.362 4.460 0.000 0.000 0.276 82 C C 2.784 177.658 174.990 -0.192 0.000 1.215 82 C CA 1.782 60.671 59.018 -0.215 0.000 1.743 82 C CB -1.411 26.002 27.740 -0.544 0.000 2.044 82 C HN 0.556 nan 8.230 nan 0.000 0.464 83 A N -0.480 122.274 122.820 -0.110 0.000 1.940 83 A HA -0.163 4.157 4.320 0.000 0.000 0.219 83 A C 2.456 180.044 177.584 0.006 0.000 1.176 83 A CA 2.426 54.428 52.037 -0.059 0.000 0.631 83 A CB -1.317 17.663 19.000 -0.035 0.000 0.814 83 A HN 0.724 nan 8.150 nan 0.000 0.446 84 S N -0.585 115.142 115.700 0.044 0.000 2.356 84 S HA -0.198 4.272 4.470 0.000 0.000 0.223 84 S C 2.192 176.854 174.600 0.103 0.000 1.032 84 S CA 1.538 59.786 58.200 0.081 0.000 1.005 84 S CB -0.330 62.938 63.200 0.113 0.000 0.867 84 S HN 0.636 nan 8.310 nan 0.000 0.449 85 R N 0.091 120.669 120.500 0.130 0.000 2.096 85 R HA -0.012 4.329 4.340 0.000 0.000 0.235 85 R C 2.265 178.663 176.300 0.163 0.000 1.127 85 R CA 1.400 57.602 56.100 0.171 0.000 0.968 85 R CB -0.589 29.856 30.300 0.241 0.000 0.861 85 R HN 0.327 nan 8.270 nan 0.000 0.440 86 V N 1.098 121.075 119.914 0.106 0.000 2.343 86 V HA -0.260 3.860 4.120 0.000 0.000 0.247 86 V C 2.452 178.666 176.094 0.200 0.000 1.051 86 V CA 2.046 64.429 62.300 0.139 0.000 1.036 86 V CB -0.678 31.156 31.823 0.019 0.000 0.654 86 V HN 0.410 nan 8.190 nan 0.000 0.451 87 A N -0.546 122.345 122.820 0.119 0.000 1.898 87 A HA -0.296 4.024 4.320 0.000 0.000 0.216 87 A C 2.198 179.828 177.584 0.076 0.000 1.181 87 A CA 2.050 54.140 52.037 0.089 0.000 0.620 87 A CB -0.558 18.477 19.000 0.058 0.000 0.819 87 A HN 0.567 nan 8.150 nan 0.000 0.442 88 Q N -0.235 119.620 119.800 0.092 0.000 2.181 88 Q HA -0.060 4.280 4.340 0.000 0.000 0.205 88 Q C 1.776 177.820 176.000 0.073 0.000 0.980 88 Q CA 1.849 57.700 55.803 0.079 0.000 0.862 88 Q CB -0.425 28.374 28.738 0.102 0.000 0.905 88 Q HN 0.578 nan 8.270 nan 0.000 0.429 89 A N -1.007 121.891 122.820 0.130 0.000 2.238 89 A HA 0.357 4.677 4.320 0.000 0.000 0.208 89 A C 1.420 178.948 177.584 -0.095 0.000 1.177 89 A CA 0.733 52.849 52.037 0.132 0.000 0.804 89 A CB -0.473 18.740 19.000 0.354 0.000 0.823 89 A HN 0.678 nan 8.150 nan 0.000 0.482 90 G N -2.274 106.451 108.800 -0.125 0.000 2.134 90 G HA2 -0.198 3.762 3.960 0.000 0.000 0.209 90 G HA3 -0.198 3.762 3.960 0.000 0.000 0.209 90 G C -0.166 174.468 174.900 -0.443 0.000 0.993 90 G CA -0.012 44.905 45.100 -0.305 0.000 0.669 90 G HN 0.308 nan 8.290 nan 0.000 0.519 91 F N 0.963 120.906 119.950 -0.011 0.000 2.458 91 F HA 0.781 5.308 4.527 0.000 0.000 0.330 91 F C 0.591 176.376 175.800 -0.024 0.000 1.082 91 F CA -0.379 57.607 58.000 -0.024 0.000 0.995 91 F CB 2.060 41.052 39.000 -0.012 0.000 1.170 91 F HN 0.299 nan 8.300 nan 0.000 0.478 92 A N 3.474 126.389 122.820 0.159 0.000 2.317 92 A HA 0.751 5.071 4.320 0.000 0.000 0.327 92 A C -0.567 177.073 177.584 0.094 0.000 1.178 92 A CA -0.681 51.409 52.037 0.088 0.000 0.817 92 A CB 0.412 19.434 19.000 0.037 0.000 1.189 92 A HN 0.727 nan 8.150 nan 0.000 0.489 93 I N 2.809 123.417 120.570 0.064 0.000 2.416 93 I HA 0.211 4.381 4.170 0.000 0.000 0.288 93 I C 1.143 177.296 176.117 0.060 0.000 1.051 93 I CA -0.510 60.819 61.300 0.049 0.000 1.375 93 I CB 0.908 38.918 38.000 0.017 0.000 1.407 93 I HN 0.744 nan 8.210 nan 0.000 0.516 94 R N 4.192 124.742 120.500 0.083 0.000 2.103 94 R HA 0.205 4.545 4.340 0.000 0.000 0.212 94 R C 0.193 176.530 176.300 0.062 0.000 1.107 94 R CA 0.602 56.761 56.100 0.099 0.000 1.025 94 R CB -0.176 30.234 30.300 0.184 0.000 0.929 94 R HN 0.857 nan 8.270 nan 0.000 0.456 95 N N -0.636 118.092 118.700 0.047 0.000 2.961 95 N HA 0.128 4.868 4.740 0.000 0.000 0.245 95 N C -1.132 174.385 175.510 0.011 0.000 1.404 95 N CA -0.528 52.536 53.050 0.024 0.000 0.880 95 N CB 2.123 40.621 38.487 0.018 0.000 1.461 95 N HN -0.156 nan 8.380 nan 0.000 0.510 96 V N -1.829 118.086 119.914 0.003 0.000 2.789 96 V HA 0.750 4.870 4.120 0.000 0.000 0.311 96 V C -1.222 174.870 176.094 -0.003 0.000 1.073 96 V CA -0.591 61.706 62.300 -0.004 0.000 0.921 96 V CB 1.512 33.328 31.823 -0.012 0.000 1.009 96 V HN 0.888 nan 8.190 nan 0.000 0.426 97 D N 2.243 122.642 120.400 -0.002 0.000 2.547 97 D HA 0.876 5.516 4.640 0.000 0.000 0.231 97 D C -0.578 175.722 176.300 0.001 0.000 1.099 97 D CA 0.395 54.395 54.000 -0.001 0.000 0.901 97 D CB 2.651 43.450 40.800 -0.001 0.000 1.478 97 D HN 1.274 nan 8.370 nan 0.000 0.471 98 S N -0.004 115.696 115.700 0.001 0.000 2.587 98 S HA 0.760 5.230 4.470 0.000 0.000 0.269 98 S C -1.359 173.242 174.600 0.002 0.000 1.154 98 S CA -0.834 57.368 58.200 0.003 0.000 0.824 98 S CB 1.664 64.863 63.200 -0.002 0.000 1.118 98 S HN 0.317 nan 8.310 nan 0.000 0.462 99 T N 1.400 115.957 114.554 0.004 0.000 2.921 99 T HA 0.557 4.908 4.350 0.000 0.000 0.297 99 T C -0.822 173.876 174.700 -0.004 0.000 1.013 99 T CA -0.453 61.648 62.100 0.002 0.000 0.990 99 T CB 0.831 69.704 68.868 0.009 0.000 1.023 99 T HN 0.637 nan 8.240 nan 0.000 0.447 100 I N 3.244 123.807 120.570 -0.011 0.000 2.336 100 I HA 0.463 4.633 4.170 0.000 0.000 0.292 100 I C -0.314 175.793 176.117 -0.017 0.000 0.991 100 I CA -0.740 60.549 61.300 -0.019 0.000 1.227 100 I CB 1.223 39.206 38.000 -0.027 0.000 1.366 100 I HN 0.478 nan 8.210 nan 0.000 0.466 101 I N 6.351 126.912 120.570 -0.015 0.000 2.330 101 I HA 0.600 4.770 4.170 0.000 0.000 0.286 101 I C -0.036 176.070 176.117 -0.019 0.000 1.025 101 I CA -0.191 61.101 61.300 -0.014 0.000 1.197 101 I CB 1.102 39.099 38.000 -0.005 0.000 1.358 101 I HN 0.635 nan 8.210 nan 0.000 0.467 102 A N 4.628 127.430 122.820 -0.030 0.000 2.408 102 A HA 0.436 4.756 4.320 0.000 0.000 0.295 102 A C 0.177 177.736 177.584 -0.042 0.000 1.040 102 A CA -0.490 51.522 52.037 -0.043 0.000 0.707 102 A CB 1.894 20.848 19.000 -0.078 0.000 1.235 102 A HN 0.586 nan 8.150 nan 0.000 0.418 103 Q N 1.283 121.067 119.800 -0.027 0.000 2.119 103 Q HA 0.262 4.602 4.340 0.000 0.000 0.201 103 Q C 0.536 176.523 176.000 -0.022 0.000 0.972 103 Q CA 2.262 58.056 55.803 -0.015 0.000 0.847 103 Q CB 0.055 28.797 28.738 0.008 0.000 0.903 103 Q HN 1.393 nan 8.270 nan 0.000 0.433 104 A N -0.635 122.151 122.820 -0.057 0.000 2.612 104 A HA 0.652 4.972 4.320 0.000 0.000 0.293 104 A C -2.718 174.623 177.584 -0.405 0.000 1.075 104 A CA -1.234 50.736 52.037 -0.111 0.000 0.680 104 A CB 0.921 19.946 19.000 0.042 0.000 1.279 104 A HN 0.099 nan 8.150 nan 0.000 0.411 105 P HA 0.347 nan 4.420 nan 0.000 0.289 105 P C -0.721 176.518 177.300 -0.102 0.000 1.299 105 P CA -0.427 62.528 63.100 -0.241 0.000 0.766 105 P CB 0.440 32.004 31.700 -0.227 0.000 1.226 106 K N 0.155 120.545 120.400 -0.016 0.000 2.402 106 K HA 0.107 4.427 4.320 0.000 0.000 0.285 106 K C 0.772 177.403 176.600 0.051 0.000 1.054 106 K CA 0.400 56.690 56.287 0.006 0.000 1.001 106 K CB -0.874 31.631 32.500 0.009 0.000 0.946 106 K HN 0.306 nan 8.250 nan 0.000 0.473 107 L N 3.528 124.773 121.223 0.036 0.000 2.513 107 L HA 0.116 4.456 4.340 0.000 0.000 0.222 107 L C 2.005 178.905 176.870 0.050 0.000 1.096 107 L CA 0.473 55.372 54.840 0.098 0.000 0.857 107 L CB -0.288 41.791 42.059 0.032 0.000 1.026 107 L HN 0.821 nan 8.230 nan 0.000 0.469 108 A N 1.808 124.618 122.820 -0.015 0.000 1.915 108 A HA -0.185 4.135 4.320 0.000 0.000 0.220 108 A C -0.092 177.427 177.584 -0.108 0.000 1.198 108 A CA 2.161 54.169 52.037 -0.049 0.000 0.647 108 A CB -1.898 17.074 19.000 -0.047 0.000 0.825 108 A HN 0.322 nan 8.150 nan 0.000 0.456 109 P HA -0.057 nan 4.420 nan 0.000 0.237 109 P C 0.371 177.438 177.300 -0.390 0.000 1.178 109 P CA 0.988 63.888 63.100 -0.333 0.000 0.766 109 P CB -0.187 31.257 31.700 -0.428 0.000 0.876 110 H N -1.419 117.638 119.070 -0.021 0.000 2.648 110 H HA 0.206 4.762 4.556 0.000 0.000 0.265 110 H C 1.954 177.268 175.328 -0.024 0.000 0.961 110 H CA -0.196 55.838 56.048 -0.023 0.000 1.185 110 H CB 0.302 30.046 29.762 -0.029 0.000 1.449 110 H HN 0.055 nan 8.280 nan 0.000 0.523 111 I N 1.260 121.862 120.570 0.055 0.000 2.179 111 I HA -0.210 3.961 4.170 0.000 0.000 0.242 111 I C 1.689 177.816 176.117 0.017 0.000 1.088 111 I CA 1.214 62.531 61.300 0.029 0.000 1.357 111 I CB -0.477 37.527 38.000 0.007 0.000 1.051 111 I HN 0.086 nan 8.210 nan 0.000 0.409 112 D N 0.962 121.366 120.400 0.006 0.000 2.178 112 D HA -0.089 4.551 4.640 0.000 0.000 0.201 112 D C 2.231 178.537 176.300 0.010 0.000 0.980 112 D CA 1.339 55.340 54.000 0.003 0.000 0.842 112 D CB 0.073 40.870 40.800 -0.005 0.000 0.948 112 D HN 0.296 nan 8.370 nan 0.000 0.472 113 A N 0.426 123.259 122.820 0.022 0.000 1.930 113 A HA -0.128 4.192 4.320 0.000 0.000 0.217 113 A C 2.243 179.837 177.584 0.017 0.000 1.175 113 A CA 1.021 53.073 52.037 0.025 0.000 0.627 113 A CB -0.441 18.587 19.000 0.046 0.000 0.815 113 A HN 0.146 nan 8.150 nan 0.000 0.443 114 M N -0.928 118.683 119.600 0.019 0.000 2.080 114 M HA -0.189 4.291 4.480 0.000 0.000 0.260 114 M C 2.389 178.688 176.300 -0.002 0.000 1.068 114 M CA 1.761 57.063 55.300 0.003 0.000 1.109 114 M CB -0.425 32.176 32.600 0.002 0.000 1.342 114 M HN 0.343 nan 8.290 nan 0.000 0.405 115 R N 0.356 120.856 120.500 0.001 0.000 2.083 115 R HA -0.114 4.226 4.340 0.000 0.000 0.237 115 R C 2.425 178.724 176.300 -0.002 0.000 1.137 115 R CA 1.593 57.692 56.100 -0.002 0.000 0.951 115 R CB -0.698 29.601 30.300 -0.001 0.000 0.851 115 R HN 0.408 nan 8.270 nan 0.000 0.434 116 A N 1.733 124.553 122.820 0.000 0.000 1.883 116 A HA -0.221 4.099 4.320 0.000 0.000 0.217 116 A C 1.768 179.351 177.584 -0.002 0.000 1.186 116 A CA 1.735 53.772 52.037 -0.000 0.000 0.624 116 A CB -0.532 18.470 19.000 0.002 0.000 0.822 116 A HN 0.269 nan 8.150 nan 0.000 0.444 117 N N 0.141 118.839 118.700 -0.004 0.000 2.069 117 N HA -0.118 4.623 4.740 0.000 0.000 0.191 117 N C 1.628 177.132 175.510 -0.011 0.000 1.031 117 N CA 1.707 54.752 53.050 -0.008 0.000 0.852 117 N CB -0.513 37.966 38.487 -0.013 0.000 1.018 117 N HN 0.578 nan 8.380 nan 0.000 0.423 118 I N 0.989 121.551 120.570 -0.013 0.000 2.252 118 I HA -0.211 3.959 4.170 0.000 0.000 0.245 118 I C 2.293 178.402 176.117 -0.012 0.000 1.102 118 I CA 0.990 62.281 61.300 -0.016 0.000 1.385 118 I CB -0.289 37.702 38.000 -0.016 0.000 1.064 118 I HN 0.061 nan 8.210 nan 0.000 0.414 119 A N 0.745 123.560 122.820 -0.008 0.000 1.908 119 A HA -0.198 4.123 4.320 0.000 0.000 0.218 119 A C 2.540 180.121 177.584 -0.004 0.000 1.181 119 A CA 1.986 54.020 52.037 -0.005 0.000 0.627 119 A CB -0.908 18.091 19.000 -0.002 0.000 0.818 119 A HN 0.433 nan 8.150 nan 0.000 0.445 120 A N 0.072 122.890 122.820 -0.004 0.000 1.877 120 A HA -0.186 4.134 4.320 0.000 0.000 0.216 120 A C 1.764 179.346 177.584 -0.004 0.000 1.186 120 A CA 1.909 53.945 52.037 -0.002 0.000 0.620 120 A CB -0.641 18.358 19.000 -0.002 0.000 0.822 120 A HN 0.454 nan 8.150 nan 0.000 0.443 121 D N -0.072 120.323 120.400 -0.008 0.000 2.178 121 D HA -0.079 4.561 4.640 0.000 0.000 0.201 121 D C 1.608 177.901 176.300 -0.012 0.000 0.980 121 D CA 0.976 54.970 54.000 -0.011 0.000 0.842 121 D CB -0.218 40.572 40.800 -0.018 0.000 0.948 121 D HN 0.464 nan 8.370 nan 0.000 0.472 122 L N 0.234 121.449 121.223 -0.013 0.000 2.592 122 L HA 0.055 4.395 4.340 0.000 0.000 0.227 122 L C -0.250 176.618 176.870 -0.004 0.000 1.127 122 L CA -0.022 54.810 54.840 -0.014 0.000 0.884 122 L CB 0.045 42.092 42.059 -0.020 0.000 1.065 122 L HN -0.128 nan 8.230 nan 0.000 0.457 123 D N 1.474 121.874 120.400 -0.000 0.000 2.697 123 D HA -0.172 4.469 4.640 0.000 0.000 0.238 123 D C -0.294 176.010 176.300 0.006 0.000 1.152 123 D CA 0.876 54.878 54.000 0.005 0.000 0.666 123 D CB -1.036 39.769 40.800 0.008 0.000 1.037 123 D HN 0.272 nan 8.370 nan 0.000 0.423 124 L N 0.013 121.238 121.223 0.005 0.000 2.333 124 L HA 0.517 4.857 4.340 0.000 0.000 0.269 124 L C -1.897 174.977 176.870 0.006 0.000 1.010 124 L CA -1.861 52.983 54.840 0.007 0.000 0.818 124 L CB 1.998 44.061 42.059 0.006 0.000 1.306 124 L HN -0.224 nan 8.230 nan 0.000 0.430 125 P HA 0.034 nan 4.420 nan 0.000 0.272 125 P C 0.514 177.817 177.300 0.005 0.000 1.230 125 P CA -0.495 62.609 63.100 0.007 0.000 0.788 125 P CB 1.064 32.769 31.700 0.009 0.000 0.949 126 L N 2.004 123.230 121.223 0.004 0.000 2.127 126 L HA -0.176 4.164 4.340 0.000 0.000 0.211 126 L C 1.615 178.486 176.870 0.002 0.000 1.089 126 L CA 2.110 56.951 54.840 0.002 0.000 0.757 126 L CB -1.365 40.694 42.059 0.001 0.000 0.899 126 L HN 0.442 nan 8.230 nan 0.000 0.434 127 D N -1.670 118.732 120.400 0.003 0.000 2.363 127 D HA -0.137 4.503 4.640 0.000 0.000 0.226 127 D C 1.530 177.833 176.300 0.005 0.000 1.020 127 D CA 0.527 54.529 54.000 0.003 0.000 0.892 127 D CB -0.218 40.584 40.800 0.004 0.000 0.900 127 D HN 0.342 nan 8.370 nan 0.000 0.531 128 R N -0.403 120.101 120.500 0.006 0.000 2.508 128 R HA 0.302 4.642 4.340 0.000 0.000 0.300 128 R C -0.575 175.728 176.300 0.005 0.000 0.970 128 R CA -0.173 55.933 56.100 0.009 0.000 1.102 128 R CB 1.589 31.899 30.300 0.015 0.000 1.246 128 R HN 0.000 nan 8.270 nan 0.000 0.539 129 V N 0.999 120.914 119.914 0.002 0.000 2.531 129 V HA 0.330 4.450 4.120 0.000 0.000 0.301 129 V C -0.939 175.153 176.094 -0.002 0.000 1.034 129 V CA -1.032 61.267 62.300 -0.001 0.000 0.865 129 V CB 1.966 33.788 31.823 -0.003 0.000 0.995 129 V HN 0.117 nan 8.190 nan 0.000 0.424 130 N N 2.629 121.327 118.700 -0.003 0.000 2.225 130 N HA 0.777 5.517 4.740 0.000 0.000 0.298 130 N C -1.647 173.861 175.510 -0.004 0.000 1.076 130 N CA -0.340 52.708 53.050 -0.004 0.000 0.792 130 N CB 2.360 40.845 38.487 -0.003 0.000 1.498 130 N HN 0.385 nan 8.380 nan 0.000 0.474 131 V N 2.535 122.446 119.914 -0.004 0.000 2.577 131 V HA 0.515 4.635 4.120 0.000 0.000 0.303 131 V C -0.558 175.534 176.094 -0.005 0.000 1.042 131 V CA -0.740 61.557 62.300 -0.005 0.000 0.872 131 V CB 1.706 33.526 31.823 -0.005 0.000 0.998 131 V HN 0.612 nan 8.190 nan 0.000 0.423 132 K N 2.608 123.006 120.400 -0.005 0.000 2.281 132 K HA 0.945 5.265 4.320 0.000 0.000 0.242 132 K C -0.686 175.910 176.600 -0.007 0.000 0.971 132 K CA -0.755 55.529 56.287 -0.005 0.000 0.834 132 K CB 2.716 35.214 32.500 -0.004 0.000 1.181 132 K HN 0.783 nan 8.250 nan 0.000 0.435 133 A N 1.699 124.515 122.820 -0.008 0.000 2.414 133 A HA 0.678 4.998 4.320 0.000 0.000 0.306 133 A C -1.290 176.287 177.584 -0.011 0.000 1.054 133 A CA -0.789 51.242 52.037 -0.011 0.000 0.724 133 A CB 1.253 20.246 19.000 -0.012 0.000 1.267 133 A HN 0.446 nan 8.150 nan 0.000 0.418 134 K N 1.130 121.522 120.400 -0.013 0.000 2.464 134 K HA 0.566 4.886 4.320 0.000 0.000 0.253 134 K C 0.001 176.590 176.600 -0.018 0.000 0.933 134 K CA -0.337 55.942 56.287 -0.013 0.000 0.801 134 K CB 1.969 34.464 32.500 -0.010 0.000 1.271 134 K HN 0.981 nan 8.250 nan 0.000 0.430 135 T N -1.534 113.010 114.554 -0.018 0.000 2.770 135 T HA 0.219 4.569 4.350 0.000 0.000 0.281 135 T C 0.636 175.321 174.700 -0.025 0.000 0.981 135 T CA -0.216 61.871 62.100 -0.021 0.000 0.955 135 T CB 0.635 69.493 68.868 -0.017 0.000 1.060 135 T HN 0.426 nan 8.240 nan 0.000 0.531 136 N N 0.077 118.757 118.700 -0.032 0.000 2.275 136 N HA 0.124 4.864 4.740 0.000 0.000 0.236 136 N C -0.456 175.030 175.510 -0.040 0.000 1.154 136 N CA -0.159 52.864 53.050 -0.045 0.000 0.866 136 N CB -0.297 38.143 38.487 -0.077 0.000 1.093 136 N HN 0.631 nan 8.380 nan 0.000 0.515 137 E N 1.025 121.209 120.200 -0.026 0.000 2.360 137 E HA -0.271 4.079 4.350 0.000 0.000 0.238 137 E C -0.480 176.108 176.600 -0.020 0.000 1.186 137 E CA 0.422 56.810 56.400 -0.020 0.000 0.719 137 E CB -0.966 28.723 29.700 -0.019 0.000 1.236 137 E HN 0.379 nan 8.360 nan 0.000 0.386 138 K N -2.336 118.053 120.400 -0.019 0.000 3.193 138 K HA -0.217 4.103 4.320 0.000 0.000 0.294 138 K C 0.418 177.003 176.600 -0.024 0.000 1.185 138 K CA 1.040 57.318 56.287 -0.014 0.000 0.866 138 K CB -1.762 30.736 32.500 -0.004 0.000 1.227 138 K HN 0.378 nan 8.250 nan 0.000 0.467 139 L N 0.548 121.744 121.223 -0.044 0.000 2.312 139 L HA 0.456 4.796 4.340 0.000 0.000 0.281 139 L C 1.436 178.245 176.870 -0.102 0.000 1.070 139 L CA 0.742 55.547 54.840 -0.057 0.000 0.805 139 L CB 1.447 43.471 42.059 -0.058 0.000 1.174 139 L HN 0.437 nan 8.230 nan 0.000 0.434 140 G N 1.856 110.605 108.800 -0.084 0.000 2.697 140 G HA2 -0.374 3.586 3.960 0.000 0.000 0.240 140 G HA3 -0.374 3.586 3.960 0.000 0.000 0.240 140 G C 0.146 174.977 174.900 -0.115 0.000 1.346 140 G CA 0.600 45.621 45.100 -0.131 0.000 0.887 140 G HN 0.845 nan 8.290 nan 0.000 0.569 141 Y N -1.288 119.030 120.300 0.029 0.000 2.293 141 Y HA 0.225 4.775 4.550 -0.000 0.000 0.291 141 Y C 2.772 178.692 175.900 0.034 0.000 1.137 141 Y CA 1.568 59.687 58.100 0.032 0.000 1.202 141 Y CB -0.683 37.797 38.460 0.034 0.000 0.990 141 Y HN 0.381 nan 8.280 nan 0.000 0.537 142 L N 0.721 121.762 121.223 -0.305 0.000 2.046 142 L HA -0.098 4.242 4.340 0.000 0.000 0.208 142 L C 2.756 179.599 176.870 -0.045 0.000 1.077 142 L CA 1.427 56.205 54.840 -0.103 0.000 0.747 142 L CB -1.107 40.833 42.059 -0.198 0.000 0.896 142 L HN 0.512 nan 8.230 nan 0.000 0.432 143 G N -0.479 108.273 108.800 -0.080 0.000 2.484 143 G HA2 -0.166 3.794 3.960 0.000 0.000 0.218 143 G HA3 -0.166 3.794 3.960 0.000 0.000 0.218 143 G C 1.682 176.585 174.900 0.006 0.000 1.130 143 G CA 0.073 45.152 45.100 -0.035 0.000 0.784 143 G HN 0.297 nan 8.290 nan 0.000 0.543 144 R N -0.240 120.276 120.500 0.027 0.000 2.317 144 R HA 0.216 4.556 4.340 0.000 0.000 0.208 144 R C 1.571 177.917 176.300 0.076 0.000 0.914 144 R CA 0.417 56.550 56.100 0.053 0.000 1.060 144 R CB 0.262 30.602 30.300 0.067 0.000 1.015 144 R HN 0.315 nan 8.270 nan 0.000 0.498 145 G N 1.764 110.615 108.800 0.085 0.000 2.176 145 G HA2 -0.297 3.663 3.960 0.000 0.000 0.252 145 G HA3 -0.297 3.663 3.960 0.000 0.000 0.252 145 G C 0.392 175.371 174.900 0.132 0.000 1.024 145 G CA 0.400 45.567 45.100 0.112 0.000 0.755 145 G HN 0.443 nan 8.290 nan 0.000 0.507 146 E N -0.634 119.655 120.200 0.149 0.000 2.371 146 E HA 0.369 4.719 4.350 0.000 0.000 0.194 146 E C 1.523 178.213 176.600 0.150 0.000 1.012 146 E CA 0.637 57.125 56.400 0.147 0.000 0.860 146 E CB 0.350 30.148 29.700 0.163 0.000 0.811 146 E HN 0.805 nan 8.360 nan 0.000 0.502 147 G N 0.085 108.999 108.800 0.191 0.000 2.600 147 G HA2 0.587 4.547 3.960 0.000 0.000 0.293 147 G HA3 0.587 4.547 3.960 0.000 0.000 0.293 147 G C -1.630 173.359 174.900 0.148 0.000 1.408 147 G CA -0.822 44.379 45.100 0.167 0.000 0.782 147 G HN -0.020 nan 8.290 nan 0.000 0.482 148 I N 0.253 120.890 120.570 0.111 0.000 2.619 148 I HA 0.428 4.598 4.170 0.000 0.000 0.292 148 I C -0.516 175.627 176.117 0.043 0.000 1.100 148 I CA -0.635 60.700 61.300 0.059 0.000 1.043 148 I CB 2.613 40.622 38.000 0.014 0.000 1.239 148 I HN 0.664 nan 8.210 nan 0.000 0.420 149 E N 4.544 124.753 120.200 0.015 0.000 2.221 149 E HA 0.834 5.184 4.350 0.000 0.000 0.268 149 E C -1.516 175.042 176.600 -0.069 0.000 0.933 149 E CA -0.685 55.683 56.400 -0.054 0.000 0.809 149 E CB 2.270 31.976 29.700 0.011 0.000 1.190 149 E HN 0.696 nan 8.360 nan 0.000 0.406 150 A N 3.105 125.847 122.820 -0.131 0.000 2.449 150 A HA 0.483 4.803 4.320 0.000 0.000 0.302 150 A C -1.291 176.259 177.584 -0.058 0.000 1.048 150 A CA -0.673 51.322 52.037 -0.070 0.000 0.708 150 A CB 1.772 20.741 19.000 -0.051 0.000 1.274 150 A HN 0.651 nan 8.150 nan 0.000 0.410 151 Q N -0.081 119.725 119.800 0.009 0.000 2.377 151 Q HA 0.749 5.089 4.340 0.000 0.000 0.271 151 Q C -0.658 175.365 176.000 0.038 0.000 1.077 151 Q CA -0.785 55.054 55.803 0.060 0.000 0.820 151 Q CB 2.618 31.405 28.738 0.081 0.000 1.347 151 Q HN 1.097 nan 8.270 nan 0.000 0.444 152 A N 0.828 123.676 122.820 0.047 0.000 2.539 152 A HA 0.926 5.246 4.320 0.000 0.000 0.296 152 A C -1.698 175.902 177.584 0.026 0.000 1.073 152 A CA -0.488 51.565 52.037 0.027 0.000 0.700 152 A CB 1.835 20.845 19.000 0.018 0.000 1.296 152 A HN 0.690 nan 8.150 nan 0.000 0.405 153 A N 0.156 122.984 122.820 0.013 0.000 2.414 153 A HA 0.944 5.264 4.320 0.000 0.000 0.306 153 A C -0.349 177.235 177.584 -0.000 0.000 1.054 153 A CA 0.033 52.075 52.037 0.009 0.000 0.724 153 A CB 1.452 20.457 19.000 0.008 0.000 1.267 153 A HN 2.515 nan 8.150 nan 0.000 0.418 154 A N 1.157 123.974 122.820 -0.005 0.000 2.449 154 A HA 0.722 5.042 4.320 0.000 0.000 0.302 154 A C -1.473 176.112 177.584 0.001 0.000 1.048 154 A CA -0.421 51.610 52.037 -0.009 0.000 0.708 154 A CB 1.306 20.287 19.000 -0.031 0.000 1.274 154 A HN 1.645 nan 8.150 nan 0.000 0.410 155 L N 3.172 124.409 121.223 0.023 0.000 2.322 155 L HA 0.800 5.140 4.340 0.000 0.000 0.281 155 L C -0.251 176.676 176.870 0.095 0.000 1.014 155 L CA -0.320 54.560 54.840 0.068 0.000 0.815 155 L CB 1.747 43.854 42.059 0.080 0.000 1.247 155 L HN 0.999 nan 8.230 nan 0.000 0.421 156 V N 3.082 123.060 119.914 0.108 0.000 3.126 156 V HA 0.872 4.992 4.120 0.000 0.000 0.314 156 V C -1.314 174.876 176.094 0.160 0.000 1.138 156 V CA -0.807 61.558 62.300 0.107 0.000 1.034 156 V CB 1.892 33.714 31.823 -0.002 0.000 1.075 156 V HN 0.662 nan 8.190 nan 0.000 0.442 157 V N 1.640 121.622 119.914 0.114 0.000 2.760 157 V HA 0.657 4.777 4.120 0.000 0.000 0.309 157 V C -0.130 176.006 176.094 0.069 0.000 1.077 157 V CA -0.574 61.673 62.300 -0.087 0.000 0.910 157 V CB 1.798 33.283 31.823 -0.563 0.000 1.008 157 V HN 1.292 nan 8.190 nan 0.000 0.424 158 R N 0.000 120.512 120.500 0.020 0.000 2.786 158 R HA 0.000 4.340 4.340 0.000 0.000 0.208 158 R CA 0.000 55.956 56.100 -0.240 0.000 0.921 158 R CB 0.000 30.051 30.300 -0.414 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535