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 2v48_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG DATA SEQUENCE E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 175.987 176.300 -0.521 0.000 2.045 5 D CA 0.000 53.852 54.000 -0.247 0.000 0.868 5 D CB 0.000 40.735 40.800 -0.109 0.000 0.688 6 F N 0.166 120.107 119.950 -0.014 0.000 2.900 6 F HA 0.474 5.001 4.527 -0.000 0.000 0.375 6 F C 1.818 177.614 175.800 -0.006 0.000 1.258 6 F CA -0.916 57.078 58.000 -0.010 0.000 1.094 6 F CB 0.095 39.090 39.000 -0.010 0.000 1.505 6 F HN 0.431 nan 8.300 nan 0.000 0.510 7 E N 0.749 121.088 120.200 0.232 0.000 2.011 7 E HA -0.054 4.296 4.350 -0.000 0.000 0.191 7 E C -0.438 176.221 176.600 0.097 0.000 0.980 7 E CA 1.437 57.907 56.400 0.117 0.000 0.814 7 E CB 0.012 29.764 29.700 0.086 0.000 0.775 7 E HN 0.443 nan 8.360 nan 0.000 0.454 8 E N -0.097 120.155 120.200 0.085 0.000 7.068 8 E HA -0.210 4.140 4.350 -0.000 0.000 0.216 8 E C -1.268 175.358 176.600 0.043 0.000 1.080 8 E CA 0.380 56.814 56.400 0.057 0.000 1.549 8 E CB -0.845 28.898 29.700 0.072 0.000 0.929 8 E HN 0.180 nan 8.360 nan 0.000 0.281 9 K N 5.249 125.668 120.400 0.032 0.000 2.378 9 K HA 0.427 4.747 4.320 -0.000 0.000 0.252 9 K C 0.272 176.890 176.600 0.030 0.000 0.931 9 K CA -0.905 55.399 56.287 0.028 0.000 0.794 9 K CB 0.908 33.420 32.500 0.022 0.000 1.181 9 K HN 0.449 nan 8.250 nan 0.000 0.425 10 M N 5.911 125.531 119.600 0.034 0.000 2.144 10 M HA 0.243 4.723 4.480 -0.000 0.000 0.356 10 M C -0.182 176.140 176.300 0.036 0.000 1.217 10 M CA 0.035 55.361 55.300 0.043 0.000 1.087 10 M CB 0.452 33.081 32.600 0.048 0.000 1.609 10 M HN 0.667 nan 8.290 nan 0.000 0.467 11 I N 3.536 124.128 120.570 0.036 0.000 2.641 11 I HA 0.080 4.250 4.170 -0.000 0.000 0.232 11 I C 0.846 176.982 176.117 0.032 0.000 1.060 11 I CA 0.264 61.579 61.300 0.025 0.000 1.417 11 I CB -0.346 37.660 38.000 0.011 0.000 1.227 11 I HN 0.663 nan 8.210 nan 0.000 0.434 12 L N 0.783 122.030 121.223 0.041 0.000 2.342 12 L HA 0.686 5.026 4.340 -0.000 0.000 0.271 12 L C -1.068 175.862 176.870 0.100 0.000 1.008 12 L CA -0.761 54.111 54.840 0.054 0.000 0.818 12 L CB 1.391 43.469 42.059 0.032 0.000 1.296 12 L HN 0.079 nan 8.230 nan 0.000 0.427 13 I N 3.148 123.780 120.570 0.103 0.000 2.478 13 I HA 0.607 4.777 4.170 -0.000 0.000 0.287 13 I C 0.153 176.365 176.117 0.159 0.000 1.042 13 I CA -0.343 61.039 61.300 0.138 0.000 1.067 13 I CB 1.784 39.835 38.000 0.085 0.000 1.233 13 I HN 0.812 nan 8.210 nan 0.000 0.431 14 R N 4.463 125.096 120.500 0.221 0.000 2.939 14 R HA 0.763 5.103 4.340 -0.000 0.000 0.254 14 R C -0.424 176.068 176.300 0.319 0.000 1.123 14 R CA -1.077 55.156 56.100 0.220 0.000 1.020 14 R CB 1.673 32.079 30.300 0.176 0.000 1.206 14 R HN 0.563 nan 8.270 nan 0.000 0.491 15 R N 1.385 122.047 120.500 0.271 0.000 2.886 15 R HA 0.110 4.450 4.340 -0.000 0.000 0.306 15 R C -0.486 175.888 176.300 0.123 0.000 1.300 15 R CA -0.143 56.117 56.100 0.266 0.000 1.441 15 R CB 0.440 30.978 30.300 0.396 0.000 1.328 15 R HN 0.894 nan 8.270 nan 0.000 0.629 16 T N -1.309 113.266 114.554 0.033 0.000 2.785 16 T HA 0.340 4.690 4.350 -0.000 0.000 0.341 16 T C 0.408 174.988 174.700 -0.200 0.000 1.093 16 T CA 0.252 62.321 62.100 -0.052 0.000 1.103 16 T CB 1.236 70.080 68.868 -0.039 0.000 1.011 16 T HN 0.446 nan 8.240 nan 0.000 0.549 17 A N 1.837 124.473 122.820 -0.306 0.000 2.733 17 A HA 0.930 5.250 4.320 -0.000 0.000 0.299 17 A C -0.880 176.494 177.584 -0.349 0.000 1.252 17 A CA -1.146 50.561 52.037 -0.551 0.000 0.677 17 A CB 1.123 19.478 19.000 -1.075 0.000 1.361 17 A HN 1.313 nan 8.150 nan 0.000 0.528 18 R N -0.826 119.454 120.500 -0.367 0.000 2.868 18 R HA 0.442 4.782 4.340 -0.000 0.000 0.262 18 R C -1.191 174.993 176.300 -0.192 0.000 1.163 18 R CA -0.785 55.184 56.100 -0.218 0.000 1.105 18 R CB 0.267 30.472 30.300 -0.158 0.000 1.270 18 R HN 0.509 nan 8.270 nan 0.000 0.437 19 M N 2.089 121.602 119.600 -0.145 0.000 2.207 19 M HA 0.304 4.784 4.480 -0.000 0.000 0.311 19 M C 0.067 176.320 176.300 -0.078 0.000 1.127 19 M CA 0.686 55.923 55.300 -0.105 0.000 1.181 19 M CB 0.449 33.003 32.600 -0.078 0.000 1.409 19 M HN 0.783 nan 8.290 nan 0.000 0.461 20 Q N 0.202 119.969 119.800 -0.056 0.000 2.805 20 Q HA 0.322 4.662 4.340 -0.000 0.000 0.257 20 Q C -1.652 174.333 176.000 -0.026 0.000 0.977 20 Q CA -0.344 55.435 55.803 -0.040 0.000 0.901 20 Q CB 1.322 30.034 28.738 -0.044 0.000 1.778 20 Q HN 0.910 nan 8.270 nan 0.000 0.441 21 A N 1.535 124.343 122.820 -0.019 0.000 2.602 21 A HA 0.258 4.577 4.320 -0.000 0.000 0.256 21 A C 1.295 178.876 177.584 -0.007 0.000 0.956 21 A CA 2.462 54.492 52.037 -0.012 0.000 0.878 21 A CB -1.038 17.956 19.000 -0.009 0.000 0.834 21 A HN 1.870 nan 8.150 nan 0.000 0.473 22 G N 2.067 110.865 108.800 -0.003 0.000 4.315 22 G HA2 0.186 4.145 3.960 -0.000 0.000 0.280 22 G HA3 0.186 4.145 3.960 -0.000 0.000 0.280 22 G C 1.144 176.047 174.900 0.006 0.000 1.649 22 G CA 0.715 45.817 45.100 0.003 0.000 1.108 22 G HN 2.460 nan 8.290 nan 0.000 0.667 23 G N -0.282 108.523 108.800 0.009 0.000 3.251 23 G HA2 0.696 4.656 3.960 -0.000 0.000 0.248 23 G HA3 0.696 4.656 3.960 -0.000 0.000 0.248 23 G C -0.480 174.420 174.900 -0.001 0.000 1.320 23 G CA -0.307 44.804 45.100 0.017 0.000 0.982 23 G HN 0.745 nan 8.290 nan 0.000 0.575 24 R N -0.576 119.928 120.500 0.006 0.000 2.486 24 R HA 0.657 4.997 4.340 -0.000 0.000 0.286 24 R C -0.426 175.843 176.300 -0.053 0.000 0.999 24 R CA -0.625 55.426 56.100 -0.081 0.000 0.993 24 R CB 1.865 32.072 30.300 -0.155 0.000 1.084 24 R HN 0.373 nan 8.270 nan 0.000 0.487 25 R N 1.812 122.224 120.500 -0.148 0.000 2.480 25 R HA 0.337 4.677 4.340 -0.000 0.000 0.306 25 R C -0.876 175.310 176.300 -0.190 0.000 0.958 25 R CA -0.380 55.689 56.100 -0.051 0.000 0.861 25 R CB 0.751 31.031 30.300 -0.034 0.000 1.171 25 R HN 0.405 nan 8.270 nan 0.000 0.445 26 F N 1.948 121.815 119.950 -0.138 0.000 2.192 26 F HA 0.612 5.139 4.527 -0.000 0.000 0.269 26 F C 0.697 176.300 175.800 -0.330 0.000 0.946 26 F CA -0.154 57.686 58.000 -0.266 0.000 1.139 26 F CB 0.433 39.204 39.000 -0.382 0.000 1.877 26 F HN 0.407 nan 8.300 nan 0.000 0.571 27 R N -1.040 119.239 120.500 -0.368 0.000 3.726 27 R HA 0.253 4.593 4.340 -0.000 0.000 0.271 27 R C -2.430 173.429 176.300 -0.735 0.000 0.953 27 R CA -0.664 55.189 56.100 -0.412 0.000 0.869 27 R CB -0.127 30.078 30.300 -0.159 0.000 1.348 27 R HN 0.395 nan 8.270 nan 0.000 0.546 28 F N -0.386 119.603 119.950 0.065 0.000 2.640 28 F HA 0.765 5.292 4.527 -0.000 0.000 0.324 28 F C 0.654 176.470 175.800 0.027 0.000 1.077 28 F CA -0.509 57.531 58.000 0.067 0.000 0.965 28 F CB 2.410 41.447 39.000 0.061 0.000 1.351 28 F HN 0.540 nan 8.300 nan 0.000 0.487 29 G N -0.012 108.968 108.800 0.300 0.000 2.609 29 G HA2 0.658 4.617 3.960 -0.000 0.000 0.308 29 G HA3 0.658 4.617 3.960 -0.000 0.000 0.308 29 G C -1.887 173.209 174.900 0.326 0.000 1.369 29 G CA -0.893 44.361 45.100 0.256 0.000 0.958 29 G HN 0.840 nan 8.290 nan 0.000 0.499 30 A N 2.848 125.835 122.820 0.277 0.000 2.310 30 A HA 0.653 4.973 4.320 -0.000 0.000 0.304 30 A C -0.715 177.129 177.584 0.433 0.000 1.231 30 A CA -0.537 51.661 52.037 0.268 0.000 0.799 30 A CB 1.013 20.096 19.000 0.139 0.000 1.162 30 A HN 0.915 nan 8.150 nan 0.000 0.486 31 L N 4.485 125.926 121.223 0.362 0.000 2.272 31 L HA 0.593 4.933 4.340 -0.000 0.000 0.284 31 L C -1.323 175.631 176.870 0.139 0.000 1.045 31 L CA -0.446 54.559 54.840 0.275 0.000 0.842 31 L CB 0.791 42.849 42.059 -0.002 0.000 1.224 31 L HN 0.404 nan 8.230 nan 0.000 0.430 32 V N 5.539 125.533 119.914 0.133 0.000 2.417 32 V HA 0.423 4.543 4.120 -0.000 0.000 0.291 32 V C -0.012 176.103 176.094 0.035 0.000 1.024 32 V CA -0.556 61.790 62.300 0.076 0.000 0.861 32 V CB 1.940 33.813 31.823 0.083 0.000 0.985 32 V HN 0.424 nan 8.190 nan 0.000 0.436 33 V N 5.556 125.477 119.914 0.010 0.000 2.547 33 V HA 0.639 4.759 4.120 -0.000 0.000 0.299 33 V C -0.293 175.788 176.094 -0.021 0.000 1.040 33 V CA -0.487 61.800 62.300 -0.023 0.000 0.913 33 V CB 2.013 33.818 31.823 -0.030 0.000 0.992 33 V HN 0.612 nan 8.190 nan 0.000 0.449 34 V N 2.530 122.409 119.914 -0.058 0.000 2.760 34 V HA 0.930 5.050 4.120 -0.000 0.000 0.309 34 V C 0.273 176.303 176.094 -0.107 0.000 1.077 34 V CA -0.245 62.018 62.300 -0.063 0.000 0.910 34 V CB 1.861 33.626 31.823 -0.096 0.000 1.008 34 V HN 1.049 nan 8.190 nan 0.000 0.424 35 G N 1.447 110.246 108.800 -0.002 0.000 2.660 35 G HA2 0.548 4.508 3.960 -0.000 0.000 0.294 35 G HA3 0.548 4.508 3.960 -0.000 0.000 0.294 35 G C 0.045 175.109 174.900 0.274 0.000 1.369 35 G CA 0.090 45.219 45.100 0.049 0.000 0.912 35 G HN 0.662 nan 8.290 nan 0.000 0.479 36 D N -0.724 119.902 120.400 0.376 0.000 2.201 36 D HA -0.014 4.626 4.640 -0.000 0.000 0.209 36 D C 0.646 177.029 176.300 0.138 0.000 0.961 36 D CA 0.091 54.314 54.000 0.373 0.000 0.861 36 D CB 0.410 41.425 40.800 0.359 0.000 0.997 36 D HN 0.515 nan 8.370 nan 0.000 0.486 37 R N -0.320 120.244 120.500 0.105 0.000 2.962 37 R HA -0.083 4.257 4.340 -0.000 0.000 0.268 37 R C -0.227 176.097 176.300 0.040 0.000 1.065 37 R CA 0.194 56.327 56.100 0.055 0.000 0.688 37 R CB -1.530 28.794 30.300 0.040 0.000 1.363 37 R HN 0.225 nan 8.270 nan 0.000 0.375 38 Q N -1.660 118.166 119.800 0.045 0.000 1.580 38 Q HA 0.112 4.452 4.340 -0.000 0.000 0.161 38 Q C 0.719 176.737 176.000 0.031 0.000 0.694 38 Q CA 1.070 56.892 55.803 0.032 0.000 0.719 38 Q CB 1.702 30.458 28.738 0.029 0.000 1.184 38 Q HN 0.655 nan 8.270 nan 0.000 0.367 39 G N 1.225 110.048 108.800 0.038 0.000 2.332 39 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.216 39 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.216 39 G C -0.342 174.577 174.900 0.030 0.000 1.041 39 G CA -0.635 44.481 45.100 0.026 0.000 0.836 39 G HN -0.048 nan 8.290 nan 0.000 0.530 40 R N -0.057 120.473 120.500 0.050 0.000 2.510 40 R HA 0.634 4.974 4.340 -0.000 0.000 0.294 40 R C -0.548 175.744 176.300 -0.015 0.000 1.056 40 R CA -0.548 55.575 56.100 0.037 0.000 0.918 40 R CB 2.652 33.022 30.300 0.117 0.000 1.187 40 R HN 0.643 nan 8.270 nan 0.000 0.437 41 V N -1.379 118.482 119.914 -0.088 0.000 3.159 41 V HA 0.998 5.118 4.120 -0.000 0.000 0.308 41 V C -0.347 175.635 176.094 -0.186 0.000 1.190 41 V CA -0.972 61.239 62.300 -0.149 0.000 1.037 41 V CB 2.305 34.076 31.823 -0.086 0.000 1.060 41 V HN 0.762 nan 8.190 nan 0.000 0.437 42 G N 1.241 109.913 108.800 -0.214 0.000 2.638 42 G HA2 0.670 4.630 3.960 -0.000 0.000 0.302 42 G HA3 0.670 4.630 3.960 -0.000 0.000 0.302 42 G C -1.996 172.821 174.900 -0.138 0.000 1.365 42 G CA -0.742 44.248 45.100 -0.183 0.000 0.987 42 G HN 1.235 nan 8.290 nan 0.000 0.495 43 L N 2.001 123.144 121.223 -0.134 0.000 2.325 43 L HA 0.908 5.248 4.340 -0.000 0.000 0.281 43 L C 0.156 176.963 176.870 -0.106 0.000 1.004 43 L CA -0.749 54.014 54.840 -0.128 0.000 0.823 43 L CB 1.496 43.439 42.059 -0.192 0.000 1.236 43 L HN 0.750 nan 8.230 nan 0.000 0.415 44 G N 3.549 112.340 108.800 -0.016 0.000 2.563 44 G HA2 0.566 4.526 3.960 -0.000 0.000 0.302 44 G HA3 0.566 4.526 3.960 -0.000 0.000 0.302 44 G C -2.075 172.927 174.900 0.170 0.000 1.301 44 G CA -0.411 44.730 45.100 0.068 0.000 0.965 44 G HN 0.429 nan 8.290 nan 0.000 0.480 45 F N 1.882 121.810 119.950 -0.037 0.000 2.460 45 F HA 0.732 5.259 4.527 -0.000 0.000 0.341 45 F C 0.202 175.924 175.800 -0.129 0.000 1.130 45 F CA -1.709 56.277 58.000 -0.023 0.000 0.962 45 F CB 1.721 40.759 39.000 0.063 0.000 1.171 45 F HN 0.610 nan 8.300 nan 0.000 0.436 46 G N 4.804 113.483 108.800 -0.201 0.000 2.372 46 G HA2 0.580 4.540 3.960 -0.000 0.000 0.323 46 G HA3 0.580 4.540 3.960 -0.000 0.000 0.323 46 G C -1.529 173.119 174.900 -0.420 0.000 1.152 46 G CA -0.774 44.130 45.100 -0.327 0.000 0.906 46 G HN 0.480 nan 8.290 nan 0.000 0.460 47 K N 0.542 120.701 120.400 -0.401 0.000 2.413 47 K HA 0.785 5.105 4.320 -0.000 0.000 0.257 47 K C -0.346 176.192 176.600 -0.104 0.000 0.946 47 K CA -0.304 55.817 56.287 -0.276 0.000 0.823 47 K CB 2.248 34.533 32.500 -0.359 0.000 1.109 47 K HN 0.822 nan 8.250 nan 0.000 0.427 48 A N 3.001 125.819 122.820 -0.004 0.000 2.594 48 A HA 0.494 4.814 4.320 -0.000 0.000 0.296 48 A C -2.515 175.149 177.584 0.133 0.000 1.056 48 A CA -1.301 50.763 52.037 0.044 0.000 0.693 48 A CB 0.903 19.930 19.000 0.044 0.000 1.278 48 A HN 0.419 nan 8.150 nan 0.000 0.408 49 P HA -0.068 nan 4.420 nan 0.000 0.229 49 P C 0.106 177.585 177.300 0.298 0.000 1.147 49 P CA 1.773 64.976 63.100 0.171 0.000 0.766 49 P CB 0.291 32.050 31.700 0.099 0.000 0.775 50 E N -2.719 117.642 120.200 0.268 0.000 2.458 50 E HA 0.238 4.587 4.350 -0.000 0.000 0.278 50 E C 0.670 177.264 176.600 -0.010 0.000 1.004 50 E CA -0.664 55.819 56.400 0.138 0.000 0.823 50 E CB 0.625 30.357 29.700 0.053 0.000 1.396 50 E HN -0.361 nan 8.360 nan 0.000 0.463 51 V N 1.413 121.183 119.914 -0.240 0.000 2.249 51 V HA 0.022 4.142 4.120 -0.000 0.000 0.239 51 V C -1.349 174.692 176.094 -0.088 0.000 1.038 51 V CA 1.564 63.709 62.300 -0.258 0.000 1.005 51 V CB -1.504 30.117 31.823 -0.336 0.000 0.646 51 V HN 0.585 nan 8.190 nan 0.000 0.455 52 P HA -0.199 nan 4.420 nan 0.000 0.214 52 P C 1.975 179.281 177.300 0.011 0.000 1.172 52 P CA 1.759 64.847 63.100 -0.020 0.000 0.925 52 P CB -0.181 31.509 31.700 -0.016 0.000 0.793 53 L N -1.019 120.215 121.223 0.018 0.000 1.987 53 L HA -0.342 3.998 4.340 -0.000 0.000 0.230 53 L C 2.535 179.435 176.870 0.051 0.000 1.089 53 L CA 2.231 57.095 54.840 0.040 0.000 0.802 53 L CB -1.799 40.286 42.059 0.044 0.000 0.905 53 L HN -0.007 nan 8.230 nan 0.000 0.441 54 A N -0.191 122.660 122.820 0.051 0.000 1.915 54 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 54 A C 2.296 179.915 177.584 0.059 0.000 1.198 54 A CA 2.730 54.797 52.037 0.051 0.000 0.647 54 A CB -1.186 17.860 19.000 0.077 0.000 0.825 54 A HN 0.287 nan 8.150 nan 0.000 0.456 55 V N 0.092 120.037 119.914 0.053 0.000 2.261 55 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 55 V C 2.731 178.877 176.094 0.087 0.000 1.047 55 V CA 2.239 64.578 62.300 0.064 0.000 1.015 55 V CB -0.977 30.870 31.823 0.041 0.000 0.642 55 V HN 0.726 nan 8.190 nan 0.000 0.446 56 Q N 0.922 120.771 119.800 0.082 0.000 1.998 56 Q HA -0.303 4.037 4.340 -0.000 0.000 0.209 56 Q C 2.340 178.437 176.000 0.162 0.000 1.002 56 Q CA 2.370 58.238 55.803 0.109 0.000 0.858 56 Q CB -0.350 28.444 28.738 0.092 0.000 0.932 56 Q HN 0.628 nan 8.270 nan 0.000 0.416 57 K N -0.120 120.370 120.400 0.150 0.000 2.074 57 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 57 K C 2.160 178.947 176.600 0.311 0.000 1.048 57 K CA 1.264 57.683 56.287 0.221 0.000 0.926 57 K CB -0.290 32.328 32.500 0.196 0.000 0.713 57 K HN 0.324 nan 8.250 nan 0.000 0.444 58 A N 1.414 124.347 122.820 0.189 0.000 1.873 58 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 58 A C 2.421 180.127 177.584 0.203 0.000 1.193 58 A CA 2.214 54.355 52.037 0.173 0.000 0.629 58 A CB -1.395 17.683 19.000 0.130 0.000 0.826 58 A HN 0.450 nan 8.150 nan 0.000 0.447 59 G N -1.853 107.049 108.800 0.170 0.000 2.552 59 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.216 59 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.216 59 G C 1.576 176.588 174.900 0.187 0.000 1.240 59 G CA 1.209 46.395 45.100 0.143 0.000 0.796 59 G HN 0.615 nan 8.290 nan 0.000 0.568 60 Y N -0.272 120.062 120.300 0.056 0.000 2.139 60 Y HA -0.327 4.223 4.550 -0.000 0.000 0.282 60 Y C 2.707 178.591 175.900 -0.027 0.000 1.179 60 Y CA 1.985 60.085 58.100 0.000 0.000 1.161 60 Y CB -0.141 38.303 38.460 -0.027 0.000 0.970 60 Y HN 0.269 nan 8.280 nan 0.000 0.511 61 Y N -0.642 119.811 120.300 0.256 0.000 2.133 61 Y HA -0.219 4.331 4.550 -0.000 0.000 0.287 61 Y C 2.552 178.501 175.900 0.082 0.000 1.134 61 Y CA 1.385 59.567 58.100 0.137 0.000 1.133 61 Y CB -1.047 37.446 38.460 0.055 0.000 0.987 61 Y HN 0.231 nan 8.280 nan 0.000 0.502 62 A N 0.527 123.488 122.820 0.234 0.000 1.837 62 A HA -0.299 4.021 4.320 -0.000 0.000 0.216 62 A C 2.235 179.827 177.584 0.013 0.000 1.210 62 A CA 2.397 54.486 52.037 0.087 0.000 0.632 62 A CB -1.006 18.022 19.000 0.046 0.000 0.843 62 A HN 0.461 nan 8.150 nan 0.000 0.448 63 R N -1.225 119.268 120.500 -0.012 0.000 2.189 63 R HA -0.299 4.041 4.340 -0.000 0.000 0.252 63 R C 2.462 178.723 176.300 -0.065 0.000 1.134 63 R CA 2.239 58.288 56.100 -0.085 0.000 0.954 63 R CB -0.502 29.767 30.300 -0.051 0.000 0.890 63 R HN 0.591 nan 8.270 nan 0.000 0.443 64 R N 0.720 121.219 120.500 -0.003 0.000 2.140 64 R HA -0.165 4.175 4.340 -0.000 0.000 0.250 64 R C 0.290 176.586 176.300 -0.007 0.000 1.150 64 R CA 1.805 57.909 56.100 0.007 0.000 0.966 64 R CB -0.186 30.144 30.300 0.050 0.000 0.869 64 R HN 0.128 nan 8.270 nan 0.000 0.445 65 N N -0.652 118.044 118.700 -0.008 0.000 2.321 65 N HA 0.367 5.107 4.740 -0.000 0.000 0.299 65 N C -1.152 174.309 175.510 -0.082 0.000 1.048 65 N CA -0.412 52.620 53.050 -0.030 0.000 0.836 65 N CB 1.055 39.537 38.487 -0.008 0.000 1.269 65 N HN -0.009 nan 8.380 nan 0.000 0.486 66 M N 1.217 120.764 119.600 -0.089 0.000 3.079 66 M HA 0.518 4.998 4.480 -0.000 0.000 0.277 66 M C -1.576 174.671 176.300 -0.089 0.000 1.317 66 M CA -1.111 54.115 55.300 -0.123 0.000 0.793 66 M CB 1.951 34.444 32.600 -0.179 0.000 1.690 66 M HN 0.250 nan 8.290 nan 0.000 0.451 67 V N 1.024 120.884 119.914 -0.089 0.000 3.048 67 V HA 0.389 4.509 4.120 -0.000 0.000 0.303 67 V C -1.547 174.522 176.094 -0.041 0.000 1.214 67 V CA -0.520 61.745 62.300 -0.059 0.000 0.984 67 V CB 2.497 34.281 31.823 -0.065 0.000 1.054 67 V HN 0.891 nan 8.190 nan 0.000 0.430 68 E N 4.411 124.598 120.200 -0.022 0.000 2.404 68 E HA 0.473 4.823 4.350 -0.000 0.000 0.261 68 E C -0.929 175.664 176.600 -0.012 0.000 1.074 68 E CA -0.410 55.985 56.400 -0.007 0.000 0.917 68 E CB 1.315 31.015 29.700 0.000 0.000 0.965 68 E HN 0.412 nan 8.360 nan 0.000 0.433 69 V N 3.367 123.279 119.914 -0.003 0.000 2.465 69 V HA 0.214 4.334 4.120 -0.000 0.000 0.263 69 V C -2.180 173.913 176.094 -0.001 0.000 0.981 69 V CA -1.465 60.830 62.300 -0.008 0.000 0.838 69 V CB 1.048 32.866 31.823 -0.008 0.000 1.068 69 V HN 0.761 nan 8.190 nan 0.000 0.458 70 P HA -0.003 nan 4.420 nan 0.000 0.248 70 P C -0.187 177.116 177.300 0.005 0.000 1.550 70 P CA 0.379 63.485 63.100 0.009 0.000 1.252 70 P CB 0.453 32.165 31.700 0.019 0.000 1.869 71 L N 3.514 124.740 121.223 0.005 0.000 2.282 71 L HA 0.160 4.500 4.340 -0.000 0.000 0.287 71 L C 0.251 177.126 176.870 0.008 0.000 1.075 71 L CA -0.441 54.400 54.840 0.003 0.000 0.839 71 L CB 0.528 42.589 42.059 0.003 0.000 1.219 71 L HN 0.178 nan 8.230 nan 0.000 0.434 72 Q N 4.472 124.278 119.800 0.010 0.000 2.322 72 Q HA 0.306 4.646 4.340 -0.000 0.000 0.256 72 Q C 0.489 176.494 176.000 0.009 0.000 0.960 72 Q CA -0.073 55.738 55.803 0.012 0.000 0.934 72 Q CB 1.172 29.921 28.738 0.019 0.000 1.200 72 Q HN 0.708 nan 8.270 nan 0.000 0.435 73 N N 1.979 120.684 118.700 0.008 0.000 3.988 73 N HA -0.313 4.427 4.740 -0.000 0.000 0.229 73 N C 0.563 176.076 175.510 0.005 0.000 0.276 73 N CA 1.249 54.303 53.050 0.007 0.000 2.813 73 N CB -1.402 37.089 38.487 0.007 0.000 1.426 73 N HN 0.713 nan 8.380 nan 0.000 0.322 74 G N -0.586 108.216 108.800 0.004 0.000 3.155 74 G HA2 0.289 4.249 3.960 -0.000 0.000 0.193 74 G HA3 0.289 4.249 3.960 -0.000 0.000 0.193 74 G C -0.325 174.574 174.900 -0.001 0.000 1.215 74 G CA 0.943 46.044 45.100 0.002 0.000 0.917 74 G HN 0.574 nan 8.290 nan 0.000 0.756 75 T N 0.615 115.169 114.554 -0.001 0.000 2.906 75 T HA 0.565 4.915 4.350 -0.000 0.000 0.295 75 T C 0.167 174.862 174.700 -0.010 0.000 1.061 75 T CA -0.489 61.607 62.100 -0.007 0.000 1.000 75 T CB 1.354 70.219 68.868 -0.005 0.000 1.103 75 T HN 0.096 nan 8.240 nan 0.000 0.486 76 I N 4.696 125.251 120.570 -0.025 0.000 3.392 76 I HA -0.007 4.163 4.170 -0.000 0.000 0.286 76 I C -0.843 175.260 176.117 -0.023 0.000 1.286 76 I CA -0.829 60.444 61.300 -0.045 0.000 1.359 76 I CB 0.884 38.831 38.000 -0.088 0.000 1.335 76 I HN 0.642 nan 8.210 nan 0.000 0.602 77 P HA -0.064 nan 4.420 nan 0.000 0.214 77 P C -0.081 177.315 177.300 0.160 0.000 1.167 77 P CA 1.554 64.712 63.100 0.097 0.000 0.882 77 P CB 0.222 32.046 31.700 0.207 0.000 0.777 78 H N -1.404 117.667 119.070 0.003 0.000 3.971 78 H HA 0.577 5.133 4.556 -0.000 0.000 0.370 78 H C -0.405 174.925 175.328 0.003 0.000 1.647 78 H CA -0.676 55.373 56.048 0.003 0.000 1.211 78 H CB -0.227 29.538 29.762 0.004 0.000 1.343 78 H HN -0.150 nan 8.280 nan 0.000 0.748 79 E N 0.465 120.733 120.200 0.114 0.000 2.232 79 E HA 0.610 4.960 4.350 -0.000 0.000 0.265 79 E C -0.236 176.374 176.600 0.017 0.000 1.001 79 E CA -0.780 55.639 56.400 0.033 0.000 0.870 79 E CB 1.773 31.508 29.700 0.059 0.000 1.175 79 E HN 0.569 nan 8.360 nan 0.000 0.407 80 I N -2.596 117.972 120.570 -0.003 0.000 2.680 80 I HA 0.412 4.582 4.170 -0.000 0.000 0.291 80 I C -1.035 175.090 176.117 0.013 0.000 1.244 80 I CA -0.817 60.485 61.300 0.003 0.000 1.042 80 I CB 2.185 40.160 38.000 -0.041 0.000 1.277 80 I HN 0.324 nan 8.210 nan 0.000 0.423 81 E N 5.028 125.245 120.200 0.028 0.000 2.561 81 E HA 0.348 4.698 4.350 -0.000 0.000 0.225 81 E C -0.999 175.622 176.600 0.036 0.000 1.035 81 E CA -0.534 55.884 56.400 0.029 0.000 0.904 81 E CB 1.902 31.621 29.700 0.031 0.000 1.291 81 E HN 0.414 nan 8.360 nan 0.000 0.444 82 V N 2.735 122.670 119.914 0.034 0.000 2.372 82 V HA 0.066 4.186 4.120 -0.000 0.000 0.261 82 V C 0.299 176.439 176.094 0.076 0.000 1.055 82 V CA -0.187 62.143 62.300 0.050 0.000 0.930 82 V CB 0.743 32.586 31.823 0.032 0.000 1.031 82 V HN 0.535 nan 8.190 nan 0.000 0.479 83 E N 4.576 124.830 120.200 0.090 0.000 2.081 83 E HA 0.244 4.594 4.350 -0.000 0.000 0.276 83 E C -0.903 175.802 176.600 0.176 0.000 0.950 83 E CA -0.644 55.818 56.400 0.103 0.000 0.776 83 E CB 0.713 30.449 29.700 0.060 0.000 1.094 83 E HN 0.539 nan 8.360 nan 0.000 0.402 84 F N 5.992 125.946 119.950 0.007 0.000 2.753 84 F HA 0.338 4.865 4.527 -0.000 0.000 0.314 84 F C 0.939 176.733 175.800 -0.010 0.000 1.215 84 F CA 0.069 58.072 58.000 0.006 0.000 1.243 84 F CB -0.139 38.870 39.000 0.015 0.000 1.400 84 F HN 0.831 nan 8.300 nan 0.000 0.548 85 G N 2.017 110.768 108.800 -0.083 0.000 3.773 85 G HA2 -0.504 3.456 3.960 -0.000 0.000 0.355 85 G HA3 -0.504 3.456 3.960 -0.000 0.000 0.355 85 G C 1.567 176.413 174.900 -0.091 0.000 1.323 85 G CA 1.047 46.065 45.100 -0.137 0.000 1.103 85 G HN 0.943 nan 8.290 nan 0.000 0.716 86 A N 0.134 122.873 122.820 -0.135 0.000 1.844 86 A HA 0.265 4.585 4.320 -0.000 0.000 0.214 86 A C 1.969 179.550 177.584 -0.005 0.000 1.217 86 A CA 2.765 54.761 52.037 -0.069 0.000 0.644 86 A CB -1.068 17.884 19.000 -0.079 0.000 0.850 86 A HN 1.460 nan 8.150 nan 0.000 0.456 87 S N -0.858 114.871 115.700 0.048 0.000 2.652 87 S HA 0.512 4.982 4.470 -0.000 0.000 0.270 87 S C -0.050 174.602 174.600 0.088 0.000 1.243 87 S CA -0.484 57.756 58.200 0.067 0.000 0.999 87 S CB 1.145 64.394 63.200 0.082 0.000 0.973 87 S HN 0.591 nan 8.310 nan 0.000 0.544 88 K N 0.834 121.271 120.400 0.062 0.000 2.469 88 K HA 0.697 5.017 4.320 -0.000 0.000 0.254 88 K C -1.717 174.908 176.600 0.042 0.000 0.939 88 K CA -0.633 55.688 56.287 0.058 0.000 0.812 88 K CB 1.536 34.059 32.500 0.039 0.000 1.301 88 K HN 0.672 nan 8.250 nan 0.000 0.433 89 I N 3.427 124.018 120.570 0.036 0.000 2.865 89 I HA 0.516 4.686 4.170 -0.000 0.000 0.302 89 I C -1.451 174.674 176.117 0.013 0.000 1.140 89 I CA -0.997 60.314 61.300 0.019 0.000 1.021 89 I CB 2.205 40.211 38.000 0.010 0.000 1.233 89 I HN 0.523 nan 8.210 nan 0.000 0.427 90 V N 4.287 124.204 119.914 0.005 0.000 2.823 90 V HA 0.715 4.835 4.120 -0.000 0.000 0.312 90 V C -1.219 174.871 176.094 -0.007 0.000 1.072 90 V CA -0.735 61.566 62.300 0.002 0.000 0.937 90 V CB 1.778 33.605 31.823 0.006 0.000 1.013 90 V HN 0.541 nan 8.190 nan 0.000 0.430 91 L N 2.799 124.014 121.223 -0.014 0.000 2.476 91 L HA 0.612 4.952 4.340 -0.000 0.000 0.269 91 L C -0.314 176.542 176.870 -0.022 0.000 0.965 91 L CA -0.307 54.519 54.840 -0.023 0.000 0.845 91 L CB 2.146 44.180 42.059 -0.041 0.000 1.259 91 L HN 0.670 nan 8.230 nan 0.000 0.403 92 K N 4.224 124.615 120.400 -0.014 0.000 2.323 92 K HA 0.522 4.842 4.320 -0.000 0.000 0.259 92 K C -2.572 174.023 176.600 -0.009 0.000 0.947 92 K CA -1.759 54.524 56.287 -0.007 0.000 0.819 92 K CB 2.261 34.761 32.500 0.002 0.000 1.109 92 K HN 0.239 nan 8.250 nan 0.000 0.429 93 P HA -0.036 nan 4.420 nan 0.000 0.267 93 P C -0.653 176.648 177.300 0.001 0.000 1.209 93 P CA 0.192 63.289 63.100 -0.004 0.000 0.763 93 P CB 1.114 32.818 31.700 0.006 0.000 0.816 94 A N 4.137 126.956 122.820 -0.001 0.000 2.896 94 A HA 0.701 5.021 4.320 -0.000 0.000 0.232 94 A C 0.140 177.726 177.584 0.003 0.000 1.809 94 A CA 0.007 52.045 52.037 0.001 0.000 0.855 94 A CB -0.212 18.787 19.000 -0.001 0.000 1.773 94 A HN 0.566 nan 8.150 nan 0.000 0.644 95 A N -0.238 122.584 122.820 0.003 0.000 2.522 95 A HA 0.641 4.961 4.320 -0.000 0.000 0.285 95 A C -2.815 174.771 177.584 0.003 0.000 1.198 95 A CA -1.461 50.578 52.037 0.004 0.000 0.742 95 A CB 0.169 19.171 19.000 0.004 0.000 1.176 95 A HN 0.413 nan 8.150 nan 0.000 0.444 96 P HA 0.032 nan 4.420 nan 0.000 0.255 96 P C 1.092 178.394 177.300 0.002 0.000 1.123 96 P CA 2.747 65.849 63.100 0.003 0.000 0.766 96 P CB 0.195 31.897 31.700 0.003 0.000 0.705 97 G N 1.521 110.322 108.800 0.002 0.000 2.143 97 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.175 97 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.175 97 G C 0.760 175.661 174.900 0.002 0.000 1.004 97 G CA 0.233 45.334 45.100 0.002 0.000 0.671 97 G HN 0.473 nan 8.290 nan 0.000 0.512 98 T N -0.477 114.077 114.554 0.001 0.000 3.082 98 T HA 0.572 4.922 4.350 -0.000 0.000 0.235 98 T C 1.417 176.117 174.700 0.001 0.000 0.991 98 T CA 1.933 64.033 62.100 0.001 0.000 1.220 98 T CB 0.226 69.094 68.868 0.001 0.000 0.909 98 T HN 2.104 nan 8.240 nan 0.000 0.424 99 G N 0.348 109.148 108.800 0.000 0.000 2.479 99 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.686 99 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.686 99 G C -1.082 173.818 174.900 -0.001 0.000 1.295 99 G CA -0.744 44.356 45.100 -0.000 0.000 0.922 99 G HN 0.347 nan 8.290 nan 0.000 0.582 100 V N 1.923 121.836 119.914 -0.001 0.000 2.353 100 V HA 0.433 4.553 4.120 -0.000 0.000 0.264 100 V C 0.958 177.050 176.094 -0.003 0.000 1.049 100 V CA -0.361 61.938 62.300 -0.003 0.000 0.896 100 V CB 0.803 32.624 31.823 -0.003 0.000 1.025 100 V HN 0.897 nan 8.190 nan 0.000 0.475 101 I N 3.177 123.745 120.570 -0.003 0.000 2.361 101 I HA 0.908 5.078 4.170 -0.000 0.000 0.282 101 I C -0.086 176.029 176.117 -0.003 0.000 1.075 101 I CA -0.110 61.189 61.300 -0.002 0.000 1.205 101 I CB 0.480 38.479 38.000 -0.001 0.000 1.406 101 I HN 0.542 nan 8.210 nan 0.000 0.481 102 A N 3.892 126.710 122.820 -0.003 0.000 2.506 102 A HA 0.867 5.187 4.320 -0.000 0.000 0.305 102 A C -0.221 177.361 177.584 -0.002 0.000 1.166 102 A CA -0.247 51.788 52.037 -0.004 0.000 0.638 102 A CB 0.644 19.640 19.000 -0.007 0.000 1.336 102 A HN 0.763 nan 8.150 nan 0.000 0.493 103 G N -1.471 107.327 108.800 -0.003 0.000 2.537 103 G HA2 0.583 4.543 3.960 -0.000 0.000 0.273 103 G HA3 0.583 4.543 3.960 -0.000 0.000 0.273 103 G C 1.105 176.004 174.900 -0.002 0.000 1.189 103 G CA 0.450 45.549 45.100 -0.002 0.000 0.881 103 G HN 1.880 nan 8.290 nan 0.000 0.535 104 A N 0.237 123.057 122.820 -0.000 0.000 2.104 104 A HA -0.082 4.238 4.320 -0.000 0.000 0.223 104 A C 2.298 179.881 177.584 -0.002 0.000 1.164 104 A CA 2.182 54.219 52.037 0.000 0.000 0.659 104 A CB -0.406 18.596 19.000 0.003 0.000 0.808 104 A HN 0.523 nan 8.150 nan 0.000 0.465 105 V N 0.683 120.594 119.914 -0.005 0.000 2.278 105 V HA -0.080 4.040 4.120 -0.000 0.000 0.238 105 V C 0.017 176.103 176.094 -0.013 0.000 1.039 105 V CA 1.629 63.924 62.300 -0.009 0.000 1.017 105 V CB -1.607 30.210 31.823 -0.010 0.000 0.657 105 V HN 0.409 nan 8.190 nan 0.000 0.462 106 P HA -0.226 nan 4.420 nan 0.000 0.218 106 P C 1.578 178.869 177.300 -0.016 0.000 1.148 106 P CA 1.685 64.774 63.100 -0.018 0.000 0.822 106 P CB 0.011 31.702 31.700 -0.014 0.000 0.784 107 R N 0.674 121.167 120.500 -0.011 0.000 2.070 107 R HA -0.066 4.274 4.340 -0.000 0.000 0.232 107 R C 2.470 178.766 176.300 -0.008 0.000 1.138 107 R CA 1.828 57.923 56.100 -0.008 0.000 0.936 107 R CB -1.178 29.119 30.300 -0.004 0.000 0.839 107 R HN 0.020 nan 8.270 nan 0.000 0.429 108 A N 0.660 123.476 122.820 -0.007 0.000 2.042 108 A HA -0.184 4.136 4.320 -0.000 0.000 0.222 108 A C 2.044 179.621 177.584 -0.012 0.000 1.167 108 A CA 1.616 53.650 52.037 -0.006 0.000 0.649 108 A CB -0.528 18.470 19.000 -0.004 0.000 0.809 108 A HN 0.461 nan 8.150 nan 0.000 0.457 109 I N -1.165 119.392 120.570 -0.020 0.000 2.490 109 I HA -0.095 4.075 4.170 -0.000 0.000 0.234 109 I C 2.331 178.432 176.117 -0.026 0.000 1.066 109 I CA 0.537 61.818 61.300 -0.031 0.000 1.405 109 I CB -0.402 37.572 38.000 -0.043 0.000 1.191 109 I HN 0.248 nan 8.210 nan 0.000 0.433 110 L N 0.720 121.928 121.223 -0.025 0.000 1.997 110 L HA -0.312 4.028 4.340 -0.000 0.000 0.216 110 L C 2.581 179.444 176.870 -0.012 0.000 1.074 110 L CA 1.876 56.704 54.840 -0.021 0.000 0.763 110 L CB -0.917 41.129 42.059 -0.021 0.000 0.890 110 L HN 0.431 nan 8.230 nan 0.000 0.434 111 E N 0.613 120.809 120.200 -0.008 0.000 2.086 111 E HA -0.281 4.069 4.350 -0.000 0.000 0.205 111 E C 2.310 178.912 176.600 0.005 0.000 1.027 111 E CA 1.816 58.215 56.400 -0.001 0.000 0.830 111 E CB -0.128 29.572 29.700 0.001 0.000 0.751 111 E HN 0.457 nan 8.360 nan 0.000 0.456 112 L N 0.228 121.454 121.223 0.005 0.000 1.976 112 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 112 L C 2.808 179.690 176.870 0.019 0.000 1.071 112 L CA 1.095 55.945 54.840 0.017 0.000 0.746 112 L CB -0.769 41.298 42.059 0.014 0.000 0.890 112 L HN 0.254 nan 8.230 nan 0.000 0.432 113 A N -0.420 122.402 122.820 0.004 0.000 2.104 113 A HA -0.204 4.116 4.320 -0.000 0.000 0.223 113 A C 1.908 179.500 177.584 0.012 0.000 1.164 113 A CA 2.066 54.105 52.037 0.003 0.000 0.659 113 A CB -0.810 18.181 19.000 -0.014 0.000 0.808 113 A HN 0.744 nan 8.150 nan 0.000 0.465 114 G N -3.529 105.278 108.800 0.011 0.000 2.255 114 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.196 114 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.196 114 G C 0.181 175.084 174.900 0.004 0.000 0.998 114 G CA -0.115 44.992 45.100 0.011 0.000 0.656 114 G HN 0.970 nan 8.290 nan 0.000 0.490 115 V N 2.011 121.924 119.914 -0.002 0.000 2.644 115 V HA 0.296 4.416 4.120 -0.000 0.000 0.305 115 V C 1.560 177.653 176.094 -0.003 0.000 1.053 115 V CA 1.625 63.922 62.300 -0.006 0.000 1.186 115 V CB 0.918 32.734 31.823 -0.012 0.000 0.895 115 V HN 0.438 nan 8.190 nan 0.000 0.490 116 T N 2.097 116.650 114.554 -0.002 0.000 3.205 116 T HA 0.120 4.470 4.350 -0.000 0.000 0.238 116 T C 0.173 174.872 174.700 -0.002 0.000 0.974 116 T CA 0.161 62.261 62.100 -0.001 0.000 1.246 116 T CB 0.297 69.166 68.868 0.001 0.000 1.007 116 T HN 0.760 nan 8.240 nan 0.000 0.414 117 D N 1.139 121.538 120.400 -0.002 0.000 2.425 117 D HA 0.613 5.253 4.640 -0.000 0.000 0.240 117 D C -1.216 175.081 176.300 -0.004 0.000 1.080 117 D CA -0.248 53.751 54.000 -0.002 0.000 0.836 117 D CB 2.397 43.197 40.800 -0.000 0.000 1.125 117 D HN 0.153 nan 8.370 nan 0.000 0.525 118 I N 1.520 122.087 120.570 -0.006 0.000 2.722 118 I HA 0.236 4.406 4.170 -0.000 0.000 0.292 118 I C -1.820 174.293 176.117 -0.007 0.000 1.267 118 I CA -0.527 60.768 61.300 -0.008 0.000 1.036 118 I CB 2.037 40.029 38.000 -0.014 0.000 1.281 118 I HN 0.256 nan 8.210 nan 0.000 0.423 119 L N 6.822 128.041 121.223 -0.007 0.000 2.292 119 L HA 0.698 5.038 4.340 -0.000 0.000 0.284 119 L C 0.017 176.883 176.870 -0.007 0.000 1.065 119 L CA -0.192 54.645 54.840 -0.005 0.000 0.806 119 L CB 1.263 43.321 42.059 -0.002 0.000 1.175 119 L HN 0.799 nan 8.230 nan 0.000 0.431 120 T N -0.017 114.534 114.554 -0.005 0.000 2.696 120 T HA 0.814 5.164 4.350 -0.000 0.000 0.291 120 T C -0.949 173.750 174.700 -0.003 0.000 1.095 120 T CA -0.976 61.120 62.100 -0.006 0.000 1.026 120 T CB 2.641 71.504 68.868 -0.009 0.000 1.390 120 T HN 0.368 nan 8.240 nan 0.000 0.513 121 K N -0.305 120.094 120.400 -0.002 0.000 2.653 121 K HA 0.413 4.733 4.320 -0.000 0.000 0.274 121 K C -1.950 174.653 176.600 0.004 0.000 0.974 121 K CA -0.243 56.045 56.287 0.002 0.000 0.868 121 K CB 1.583 34.085 32.500 0.003 0.000 1.408 121 K HN 0.851 nan 8.250 nan 0.000 0.397 122 E N 2.604 122.808 120.200 0.005 0.000 2.222 122 E HA 0.733 5.083 4.350 -0.000 0.000 0.267 122 E C -0.673 175.933 176.600 0.010 0.000 0.963 122 E CA -1.011 55.394 56.400 0.009 0.000 0.837 122 E CB 1.621 31.326 29.700 0.008 0.000 1.183 122 E HN 0.393 nan 8.360 nan 0.000 0.403 123 L N 0.456 121.688 121.223 0.014 0.000 2.505 123 L HA 0.469 4.809 4.340 -0.000 0.000 0.259 123 L C 0.740 177.617 176.870 0.012 0.000 0.952 123 L CA -0.571 54.276 54.840 0.012 0.000 0.840 123 L CB 1.903 43.971 42.059 0.013 0.000 1.358 123 L HN 0.858 nan 8.230 nan 0.000 0.409 124 G N 1.580 110.384 108.800 0.007 0.000 3.729 124 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.327 124 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.327 124 G C 0.381 175.282 174.900 0.003 0.000 1.293 124 G CA 0.646 45.749 45.100 0.004 0.000 1.011 124 G HN 0.764 nan 8.290 nan 0.000 0.673 125 S N 0.387 116.090 115.700 0.006 0.000 2.632 125 S HA 0.695 5.165 4.470 -0.000 0.000 0.267 125 S C 1.038 175.643 174.600 0.009 0.000 1.276 125 S CA 0.379 58.581 58.200 0.004 0.000 0.998 125 S CB 1.053 64.255 63.200 0.003 0.000 0.953 125 S HN 0.597 nan 8.310 nan 0.000 0.547 126 R N 1.320 121.822 120.500 0.004 0.000 2.526 126 R HA 0.205 4.545 4.340 -0.000 0.000 0.346 126 R C -0.343 175.955 176.300 -0.003 0.000 0.926 126 R CA -0.376 55.726 56.100 0.003 0.000 1.147 126 R CB -0.982 29.319 30.300 0.001 0.000 1.629 126 R HN 0.626 nan 8.270 nan 0.000 0.516 127 N N 3.969 122.664 118.700 -0.008 0.000 2.202 127 N HA -0.085 4.655 4.740 -0.000 0.000 0.283 127 N C -1.721 173.771 175.510 -0.030 0.000 1.391 127 N CA -0.397 52.641 53.050 -0.021 0.000 0.910 127 N CB 0.809 39.278 38.487 -0.030 0.000 1.267 127 N HN -0.054 nan 8.380 nan 0.000 0.493 128 P HA -0.311 nan 4.420 nan 0.000 0.224 128 P C 1.442 178.706 177.300 -0.059 0.000 1.130 128 P CA 1.741 64.818 63.100 -0.037 0.000 0.976 128 P CB 0.125 31.802 31.700 -0.038 0.000 0.781 129 I N -1.600 118.901 120.570 -0.115 0.000 2.126 129 I HA -0.343 3.827 4.170 -0.000 0.000 0.200 129 I C 2.233 178.305 176.117 -0.075 0.000 1.014 129 I CA 1.691 62.887 61.300 -0.174 0.000 1.339 129 I CB -1.217 36.585 38.000 -0.329 0.000 1.086 129 I HN -0.006 nan 8.210 nan 0.000 0.393 130 N N 0.940 119.580 118.700 -0.100 0.000 2.144 130 N HA -0.278 4.462 4.740 -0.000 0.000 0.165 130 N C 1.638 177.185 175.510 0.062 0.000 0.756 130 N CA 2.461 55.531 53.050 0.034 0.000 0.879 130 N CB -0.757 37.816 38.487 0.143 0.000 0.975 130 N HN 0.354 nan 8.380 nan 0.000 1.054 131 I N 1.007 121.606 120.570 0.048 0.000 2.130 131 I HA -0.346 3.824 4.170 -0.000 0.000 0.241 131 I C 2.469 178.587 176.117 0.001 0.000 1.023 131 I CA 1.693 63.010 61.300 0.028 0.000 1.293 131 I CB -2.084 35.922 38.000 0.010 0.000 1.001 131 I HN 0.155 nan 8.210 nan 0.000 0.407 132 A N 1.018 123.848 122.820 0.017 0.000 1.862 132 A HA -0.301 4.019 4.320 -0.000 0.000 0.217 132 A C 2.228 179.791 177.584 -0.035 0.000 1.251 132 A CA 2.475 54.518 52.037 0.008 0.000 0.673 132 A CB -1.656 17.380 19.000 0.060 0.000 0.843 132 A HN 0.442 nan 8.150 nan 0.000 0.458 133 Y N -0.205 119.903 120.300 -0.321 0.000 2.172 133 Y HA -0.244 4.306 4.550 -0.000 0.000 0.280 133 Y C 2.910 178.447 175.900 -0.605 0.000 1.209 133 Y CA 1.090 58.869 58.100 -0.535 0.000 1.171 133 Y CB -1.054 36.860 38.460 -0.910 0.000 0.965 133 Y HN 0.375 nan 8.280 nan 0.000 0.520 134 A N -0.971 121.645 122.820 -0.340 0.000 1.930 134 A HA -0.117 4.203 4.320 -0.000 0.000 0.215 134 A C 2.258 179.784 177.584 -0.098 0.000 1.176 134 A CA 1.782 53.706 52.037 -0.188 0.000 0.632 134 A CB -1.021 17.976 19.000 -0.006 0.000 0.819 134 A HN 0.404 nan 8.150 nan 0.000 0.445 135 T N 0.377 114.880 114.554 -0.086 0.000 2.977 135 T HA -0.102 4.248 4.350 -0.000 0.000 0.271 135 T C 1.816 176.465 174.700 -0.085 0.000 1.105 135 T CA 1.357 63.417 62.100 -0.067 0.000 1.116 135 T CB -0.234 68.600 68.868 -0.057 0.000 0.878 135 T HN 0.290 nan 8.240 nan 0.000 0.509 136 M N 0.984 120.511 119.600 -0.121 0.000 2.102 136 M HA 0.118 4.598 4.480 -0.000 0.000 0.259 136 M C 2.309 178.553 176.300 -0.093 0.000 1.083 136 M CA 1.095 56.320 55.300 -0.125 0.000 1.141 136 M CB -1.298 31.192 32.600 -0.183 0.000 1.318 136 M HN 0.037 nan 8.290 nan 0.000 0.421 137 E N 0.892 121.035 120.200 -0.095 0.000 2.169 137 E HA -0.205 4.145 4.350 -0.000 0.000 0.202 137 E C 1.987 178.568 176.600 -0.032 0.000 1.016 137 E CA 1.601 57.974 56.400 -0.046 0.000 0.817 137 E CB -0.466 29.223 29.700 -0.018 0.000 0.736 137 E HN 0.487 nan 8.360 nan 0.000 0.462 138 A N 1.438 124.232 122.820 -0.042 0.000 1.848 138 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 138 A C 2.434 179.985 177.584 -0.055 0.000 1.220 138 A CA 2.066 54.078 52.037 -0.042 0.000 0.645 138 A CB -1.140 17.831 19.000 -0.048 0.000 0.842 138 A HN 0.236 nan 8.150 nan 0.000 0.451 139 L N -1.299 119.887 121.223 -0.062 0.000 1.976 139 L HA -0.321 4.019 4.340 -0.000 0.000 0.223 139 L C 2.780 179.624 176.870 -0.044 0.000 1.081 139 L CA 2.372 57.176 54.840 -0.060 0.000 0.784 139 L CB -0.808 41.215 42.059 -0.059 0.000 0.896 139 L HN 0.478 nan 8.230 nan 0.000 0.438 140 R N 0.161 120.638 120.500 -0.037 0.000 2.134 140 R HA -0.219 4.121 4.340 -0.000 0.000 0.248 140 R C 1.877 178.177 176.300 0.001 0.000 1.143 140 R CA 1.762 57.851 56.100 -0.019 0.000 0.957 140 R CB -0.178 30.109 30.300 -0.022 0.000 0.867 140 R HN 0.466 nan 8.270 nan 0.000 0.441 141 Q N 0.216 120.019 119.800 0.004 0.000 2.259 141 Q HA 0.123 4.463 4.340 -0.000 0.000 0.228 141 Q C -0.675 175.358 176.000 0.056 0.000 0.909 141 Q CA -0.099 55.724 55.803 0.033 0.000 0.948 141 Q CB 0.224 28.984 28.738 0.036 0.000 1.041 141 Q HN 0.303 nan 8.270 nan 0.000 0.445 142 L N 0.752 121.993 121.223 0.029 0.000 2.344 142 L HA 0.535 4.875 4.340 -0.000 0.000 0.272 142 L C -0.038 176.932 176.870 0.165 0.000 1.035 142 L CA -0.773 54.086 54.840 0.031 0.000 0.807 142 L CB 1.115 43.123 42.059 -0.086 0.000 1.237 142 L HN 0.043 nan 8.230 nan 0.000 0.442 143 R N 0.356 121.086 120.500 0.384 0.000 2.668 143 R HA 0.454 4.794 4.340 -0.000 0.000 0.272 143 R C -0.944 175.458 176.300 0.171 0.000 1.019 143 R CA -0.773 55.444 56.100 0.196 0.000 0.894 143 R CB 1.974 32.328 30.300 0.090 0.000 1.228 143 R HN 0.693 nan 8.270 nan 0.000 0.460 144 T N -2.248 112.355 114.554 0.081 0.000 2.829 144 T HA 0.249 4.599 4.350 -0.000 0.000 0.282 144 T C 1.125 175.835 174.700 0.017 0.000 0.990 144 T CA -0.832 61.301 62.100 0.055 0.000 1.028 144 T CB 2.115 71.009 68.868 0.043 0.000 0.951 144 T HN 0.609 nan 8.240 nan 0.000 0.460 145 K N 1.706 122.109 120.400 0.006 0.000 2.163 145 K HA -0.263 4.057 4.320 -0.000 0.000 0.210 145 K C 2.153 178.751 176.600 -0.003 0.000 1.048 145 K CA 1.804 58.085 56.287 -0.010 0.000 0.928 145 K CB -0.737 31.760 32.500 -0.006 0.000 0.716 145 K HN 0.810 nan 8.250 nan 0.000 0.459 146 A N 2.370 125.193 122.820 0.005 0.000 1.830 146 A HA -0.229 4.091 4.320 -0.000 0.000 0.214 146 A C 1.555 179.142 177.584 0.005 0.000 1.218 146 A CA 2.211 54.251 52.037 0.006 0.000 0.628 146 A CB -1.149 17.857 19.000 0.010 0.000 0.860 146 A HN 0.638 nan 8.150 nan 0.000 0.454 147 D N -0.236 120.169 120.400 0.010 0.000 2.417 147 D HA -0.066 4.574 4.640 -0.000 0.000 0.225 147 D C 1.378 177.680 176.300 0.004 0.000 0.983 147 D CA 1.048 55.053 54.000 0.009 0.000 0.949 147 D CB -0.759 40.051 40.800 0.016 0.000 0.879 147 D HN 0.182 nan 8.370 nan 0.000 0.520 148 V N 1.611 121.523 119.914 -0.002 0.000 2.251 148 V HA -0.202 3.918 4.120 -0.000 0.000 0.237 148 V C 2.518 178.606 176.094 -0.011 0.000 1.040 148 V CA 1.820 64.112 62.300 -0.014 0.000 1.005 148 V CB -0.516 31.289 31.823 -0.029 0.000 0.645 148 V HN 0.246 nan 8.190 nan 0.000 0.458 149 E N 1.389 121.583 120.200 -0.010 0.000 2.267 149 E HA -0.319 4.031 4.350 -0.000 0.000 0.197 149 E C 2.107 178.705 176.600 -0.004 0.000 0.998 149 E CA 1.394 57.790 56.400 -0.008 0.000 0.830 149 E CB -0.681 29.015 29.700 -0.007 0.000 0.751 149 E HN 0.610 nan 8.360 nan 0.000 0.491 150 R N 1.291 121.790 120.500 -0.002 0.000 2.355 150 R HA -0.087 4.253 4.340 -0.000 0.000 0.219 150 R C 1.718 178.018 176.300 0.001 0.000 1.107 150 R CA 0.676 56.777 56.100 0.001 0.000 1.021 150 R CB -0.064 30.238 30.300 0.004 0.000 0.852 150 R HN 0.270 nan 8.270 nan 0.000 0.475 151 L N -0.730 120.492 121.223 -0.001 0.000 2.445 151 L HA 0.200 4.540 4.340 -0.000 0.000 0.207 151 L C 1.096 177.965 176.870 -0.002 0.000 1.053 151 L CA 0.006 54.845 54.840 -0.001 0.000 0.841 151 L CB 0.055 42.113 42.059 -0.002 0.000 1.074 151 L HN 0.002 nan 8.230 nan 0.000 0.479 152 R N 1.132 121.629 120.500 -0.004 0.000 4.779 152 R HA 0.120 4.460 4.340 -0.000 0.000 0.217 152 R C 0.002 176.300 176.300 -0.003 0.000 1.934 152 R CA -0.034 56.063 56.100 -0.005 0.000 1.623 152 R CB -0.022 30.273 30.300 -0.008 0.000 1.364 152 R HN 0.145 nan 8.270 nan 0.000 0.799 153 K N -0.217 120.182 120.400 -0.002 0.000 2.066 153 K HA 0.547 4.867 4.320 -0.000 0.000 0.261 153 K C 0.559 177.159 176.600 -0.000 0.000 0.992 153 K CA -0.641 55.645 56.287 -0.001 0.000 1.309 153 K CB 0.867 33.367 32.500 0.000 0.000 2.459 153 K HN 0.260 nan 8.250 nan 0.000 0.942 154 G N 0.022 108.823 108.800 0.001 0.000 2.618 154 G HA2 0.387 4.347 3.960 -0.000 0.000 0.234 154 G HA3 0.387 4.347 3.960 -0.000 0.000 0.234 154 G C -0.423 174.478 174.900 0.001 0.000 2.826 154 G CA 0.417 45.518 45.100 0.001 0.000 0.836 154 G HN 0.658 nan 8.290 nan 0.000 0.498 155 E N 0.000 120.201 120.200 0.001 0.000 2.725 155 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 155 E CA 0.000 nan 56.400 nan 0.000 0.976 155 E CB 0.000 nan 29.700 nan 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440