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 3knl_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG DATA SEQUENCE E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.347 176.300 0.079 0.000 2.045 5 D CA 0.000 54.068 54.000 0.113 0.000 0.868 5 D CB 0.000 40.816 40.800 0.026 0.000 0.688 6 F N 2.054 122.006 119.950 0.004 0.000 2.375 6 F HA 0.252 4.779 4.527 -0.000 0.000 0.362 6 F C 2.131 177.938 175.800 0.011 0.000 1.129 6 F CA -0.750 57.254 58.000 0.007 0.000 1.154 6 F CB 1.182 40.187 39.000 0.009 0.000 1.205 6 F HN 0.447 nan 8.300 nan 0.000 0.513 7 E N 2.620 122.905 120.200 0.142 0.000 2.917 7 E HA -0.470 3.880 4.350 -0.000 0.000 0.214 7 E C 0.049 176.709 176.600 0.100 0.000 0.927 7 E CA 2.376 58.833 56.400 0.094 0.000 1.634 7 E CB -0.461 29.285 29.700 0.077 0.000 1.587 7 E HN 0.742 nan 8.360 nan 0.000 0.442 8 E N 0.109 120.374 120.200 0.108 0.000 7.683 8 E HA -0.210 4.140 4.350 -0.000 0.000 0.459 8 E C -1.093 175.543 176.600 0.059 0.000 0.466 8 E CA 1.146 57.596 56.400 0.083 0.000 0.834 8 E CB -0.246 29.506 29.700 0.086 0.000 0.971 8 E HN 0.435 nan 8.360 nan 0.000 0.262 9 K N 3.666 124.097 120.400 0.052 0.000 2.575 9 K HA 0.489 4.809 4.320 -0.000 0.000 0.279 9 K C -1.319 175.307 176.600 0.044 0.000 0.969 9 K CA -0.678 55.634 56.287 0.043 0.000 0.868 9 K CB 1.478 33.999 32.500 0.036 0.000 1.457 9 K HN 0.466 nan 8.250 nan 0.000 0.426 10 M N 6.118 125.744 119.600 0.042 0.000 2.364 10 M HA 0.342 4.822 4.480 -0.000 0.000 0.334 10 M C -0.713 175.607 176.300 0.033 0.000 1.107 10 M CA -0.349 54.979 55.300 0.047 0.000 0.988 10 M CB 1.281 33.915 32.600 0.056 0.000 1.673 10 M HN 0.821 nan 8.290 nan 0.000 0.441 11 I N 3.581 124.166 120.570 0.025 0.000 3.462 11 I HA 0.234 4.404 4.170 -0.000 0.000 0.290 11 I C 0.240 176.354 176.117 -0.006 0.000 1.236 11 I CA 0.259 61.560 61.300 0.001 0.000 1.418 11 I CB 0.349 38.336 38.000 -0.022 0.000 1.102 11 I HN 0.557 nan 8.210 nan 0.000 0.441 12 L N 1.285 122.515 121.223 0.011 0.000 2.472 12 L HA 0.550 4.890 4.340 -0.000 0.000 0.260 12 L C -1.772 175.146 176.870 0.081 0.000 0.963 12 L CA -0.614 54.234 54.840 0.014 0.000 0.829 12 L CB 3.375 45.397 42.059 -0.062 0.000 1.348 12 L HN -0.116 nan 8.230 nan 0.000 0.408 13 I N 4.267 124.891 120.570 0.089 0.000 2.563 13 I HA 0.392 4.562 4.170 -0.000 0.000 0.285 13 I C -0.744 175.460 176.117 0.145 0.000 1.123 13 I CA -0.262 61.121 61.300 0.139 0.000 1.059 13 I CB 1.904 39.973 38.000 0.115 0.000 1.229 13 I HN 0.699 nan 8.210 nan 0.000 0.442 14 R N 4.932 125.545 120.500 0.187 0.000 2.888 14 R HA 0.746 5.086 4.340 -0.000 0.000 0.264 14 R C -0.747 175.629 176.300 0.126 0.000 1.045 14 R CA -1.081 55.103 56.100 0.141 0.000 0.962 14 R CB 2.349 32.712 30.300 0.105 0.000 1.210 14 R HN 0.451 nan 8.270 nan 0.000 0.479 15 R N 1.904 122.390 120.500 -0.023 0.000 2.363 15 R HA 0.150 4.490 4.340 -0.000 0.000 0.297 15 R C -0.188 176.032 176.300 -0.133 0.000 1.208 15 R CA -0.173 55.732 56.100 -0.325 0.000 1.121 15 R CB 0.970 30.908 30.300 -0.602 0.000 1.124 15 R HN 0.970 nan 8.270 nan 0.000 0.561 16 T N 0.420 114.934 114.554 -0.066 0.000 3.290 16 T HA 0.305 4.655 4.350 -0.000 0.000 0.434 16 T C 0.355 175.057 174.700 0.003 0.000 1.097 16 T CA 0.115 62.212 62.100 -0.005 0.000 1.136 16 T CB 0.483 69.355 68.868 0.007 0.000 1.322 16 T HN 0.593 nan 8.240 nan 0.000 0.506 17 A N 0.929 123.709 122.820 -0.067 0.000 2.528 17 A HA 0.566 4.886 4.320 -0.000 0.000 0.306 17 A C -0.301 177.175 177.584 -0.181 0.000 1.042 17 A CA -1.082 50.829 52.037 -0.210 0.000 0.950 17 A CB 0.731 19.601 19.000 -0.217 0.000 1.374 17 A HN 1.121 nan 8.150 nan 0.000 0.387 18 R N 2.267 122.640 120.500 -0.212 0.000 2.832 18 R HA 0.919 5.259 4.340 -0.000 0.000 0.271 18 R C -0.509 175.692 176.300 -0.166 0.000 0.996 18 R CA -0.950 55.065 56.100 -0.143 0.000 0.977 18 R CB 1.004 31.244 30.300 -0.099 0.000 1.168 18 R HN 0.469 nan 8.270 nan 0.000 0.482 19 M N 1.178 120.710 119.600 -0.114 0.000 2.471 19 M HA 0.355 4.835 4.480 -0.000 0.000 0.309 19 M C -0.439 175.814 176.300 -0.078 0.000 1.186 19 M CA -0.248 54.990 55.300 -0.103 0.000 1.008 19 M CB 1.466 34.020 32.600 -0.077 0.000 1.551 19 M HN 0.817 nan 8.290 nan 0.000 0.477 20 Q N 0.641 120.400 119.800 -0.069 0.000 2.646 20 Q HA 0.463 4.803 4.340 -0.000 0.000 0.260 20 Q C -1.730 174.246 176.000 -0.041 0.000 0.975 20 Q CA -0.579 55.194 55.803 -0.049 0.000 0.936 20 Q CB 1.449 30.158 28.738 -0.047 0.000 1.591 20 Q HN 0.860 nan 8.270 nan 0.000 0.412 21 A N 1.645 124.448 122.820 -0.029 0.000 2.550 21 A HA 0.421 4.741 4.320 -0.000 0.000 0.263 21 A C 0.836 178.408 177.584 -0.020 0.000 1.065 21 A CA 1.478 53.502 52.037 -0.022 0.000 0.786 21 A CB -1.283 17.708 19.000 -0.016 0.000 0.985 21 A HN 1.782 nan 8.150 nan 0.000 0.518 22 G N 2.124 110.912 108.800 -0.021 0.000 3.269 22 G HA2 0.519 4.479 3.960 -0.000 0.000 0.668 22 G HA3 0.519 4.479 3.960 -0.000 0.000 0.668 22 G C 1.036 175.923 174.900 -0.021 0.000 1.100 22 G CA 0.239 45.330 45.100 -0.015 0.000 0.940 22 G HN 3.101 nan 8.290 nan 0.000 0.438 23 G N 1.293 110.079 108.800 -0.022 0.000 2.894 23 G HA2 0.250 4.210 3.960 -0.000 0.000 0.247 23 G HA3 0.250 4.210 3.960 -0.000 0.000 0.247 23 G C 0.090 174.941 174.900 -0.082 0.000 1.442 23 G CA 0.826 45.907 45.100 -0.032 0.000 0.897 23 G HN 2.386 nan 8.290 nan 0.000 0.550 24 R N -0.536 119.877 120.500 -0.145 0.000 2.513 24 R HA 0.755 5.095 4.340 -0.000 0.000 0.301 24 R C -0.072 175.940 176.300 -0.479 0.000 0.968 24 R CA -1.070 54.860 56.100 -0.284 0.000 0.872 24 R CB 1.834 31.938 30.300 -0.327 0.000 1.177 24 R HN 0.605 nan 8.270 nan 0.000 0.444 25 R N 2.427 122.689 120.500 -0.396 0.000 2.486 25 R HA 0.394 4.734 4.340 -0.000 0.000 0.286 25 R C -0.542 175.462 176.300 -0.494 0.000 0.999 25 R CA -0.483 55.416 56.100 -0.334 0.000 0.993 25 R CB 0.827 31.073 30.300 -0.089 0.000 1.084 25 R HN 0.417 nan 8.270 nan 0.000 0.487 26 F N 0.579 120.493 119.950 -0.061 0.000 2.390 26 F HA 0.568 5.095 4.527 -0.000 0.000 0.314 26 F C 0.418 176.155 175.800 -0.105 0.000 1.012 26 F CA -0.813 57.098 58.000 -0.148 0.000 1.122 26 F CB 0.503 39.316 39.000 -0.311 0.000 1.829 26 F HN 0.243 nan 8.300 nan 0.000 0.557 27 R N 0.206 120.725 120.500 0.031 0.000 5.208 27 R HA 0.188 4.528 4.340 -0.000 0.000 0.288 27 R C -2.380 173.945 176.300 0.042 0.000 0.911 27 R CA -0.358 55.808 56.100 0.110 0.000 1.439 27 R CB -0.275 30.068 30.300 0.071 0.000 1.266 27 R HN 0.368 nan 8.270 nan 0.000 0.620 28 F N 1.895 121.893 119.950 0.079 0.000 2.399 28 F HA 0.626 5.153 4.527 0.000 0.000 0.342 28 F C 1.379 177.214 175.800 0.060 0.000 1.106 28 F CA 0.009 58.053 58.000 0.073 0.000 1.196 28 F CB 1.518 40.547 39.000 0.050 0.000 1.163 28 F HN 0.490 nan 8.300 nan 0.000 0.547 29 G N 0.164 109.131 108.800 0.278 0.000 2.448 29 G HA2 0.732 4.692 3.960 -0.000 0.000 0.324 29 G HA3 0.732 4.692 3.960 -0.000 0.000 0.324 29 G C -1.826 173.293 174.900 0.365 0.000 1.203 29 G CA -0.977 44.268 45.100 0.241 0.000 0.954 29 G HN 0.904 nan 8.290 nan 0.000 0.480 30 A N 1.833 124.876 122.820 0.372 0.000 2.381 30 A HA 0.647 4.967 4.320 -0.000 0.000 0.299 30 A C -1.124 176.771 177.584 0.519 0.000 1.049 30 A CA -0.548 51.699 52.037 0.350 0.000 0.715 30 A CB 1.711 20.830 19.000 0.199 0.000 1.222 30 A HN 0.852 nan 8.150 nan 0.000 0.428 31 L N 4.243 125.688 121.223 0.370 0.000 2.282 31 L HA 0.785 5.125 4.340 -0.000 0.000 0.288 31 L C -1.279 175.685 176.870 0.156 0.000 1.033 31 L CA -0.174 54.827 54.840 0.268 0.000 0.807 31 L CB 1.079 43.057 42.059 -0.136 0.000 1.209 31 L HN 0.497 nan 8.230 nan 0.000 0.423 32 V N 5.115 125.132 119.914 0.173 0.000 2.962 32 V HA 0.552 4.672 4.120 -0.000 0.000 0.313 32 V C -0.408 175.744 176.094 0.095 0.000 1.099 32 V CA -0.731 61.638 62.300 0.115 0.000 0.971 32 V CB 2.684 34.577 31.823 0.117 0.000 1.028 32 V HN 0.515 nan 8.190 nan 0.000 0.430 33 V N 2.832 122.784 119.914 0.063 0.000 2.555 33 V HA 0.557 4.677 4.120 -0.000 0.000 0.302 33 V C -0.602 175.511 176.094 0.032 0.000 1.038 33 V CA -0.529 61.797 62.300 0.044 0.000 0.887 33 V CB 2.056 33.898 31.823 0.033 0.000 0.991 33 V HN 0.586 nan 8.190 nan 0.000 0.434 34 V N 4.205 124.119 119.914 -0.001 0.000 2.376 34 V HA 0.858 4.978 4.120 -0.000 0.000 0.287 34 V C 0.457 176.522 176.094 -0.049 0.000 1.015 34 V CA -0.020 62.260 62.300 -0.034 0.000 0.834 34 V CB 1.377 33.121 31.823 -0.133 0.000 1.001 34 V HN 1.003 nan 8.190 nan 0.000 0.428 35 G N 2.687 111.532 108.800 0.074 0.000 2.680 35 G HA2 0.623 4.583 3.960 -0.000 0.000 0.290 35 G HA3 0.623 4.583 3.960 -0.000 0.000 0.290 35 G C -0.292 174.790 174.900 0.303 0.000 1.355 35 G CA -0.170 45.018 45.100 0.147 0.000 0.903 35 G HN 0.611 nan 8.290 nan 0.000 0.474 36 D N -1.915 118.670 120.400 0.309 0.000 2.479 36 D HA 0.045 4.685 4.640 -0.000 0.000 0.216 36 D C 1.119 177.471 176.300 0.087 0.000 1.110 36 D CA -0.319 53.797 54.000 0.194 0.000 0.841 36 D CB 0.209 41.100 40.800 0.152 0.000 1.040 36 D HN 0.500 nan 8.370 nan 0.000 0.505 37 R N -0.561 119.992 120.500 0.088 0.000 3.936 37 R HA -0.145 4.194 4.340 -0.000 0.000 0.366 37 R C 0.513 176.838 176.300 0.041 0.000 1.158 37 R CA 0.835 56.967 56.100 0.053 0.000 0.969 37 R CB -1.823 28.500 30.300 0.037 0.000 1.504 37 R HN 0.281 nan 8.270 nan 0.000 0.538 38 Q N -1.208 118.623 119.800 0.052 0.000 2.391 38 Q HA 0.186 4.526 4.340 -0.000 0.000 0.243 38 Q C 1.412 177.439 176.000 0.045 0.000 0.874 38 Q CA 1.503 57.328 55.803 0.037 0.000 0.950 38 Q CB 1.660 30.413 28.738 0.025 0.000 1.103 38 Q HN 0.576 nan 8.270 nan 0.000 0.544 39 G N 0.734 109.573 108.800 0.064 0.000 3.288 39 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.219 39 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.219 39 G C -0.092 174.850 174.900 0.070 0.000 0.944 39 G CA -0.684 44.450 45.100 0.057 0.000 0.854 39 G HN 0.015 nan 8.290 nan 0.000 0.632 40 R N 0.210 120.776 120.500 0.110 0.000 2.494 40 R HA 0.729 5.069 4.340 -0.000 0.000 0.305 40 R C -0.715 175.634 176.300 0.082 0.000 0.959 40 R CA -0.572 55.596 56.100 0.113 0.000 0.864 40 R CB 2.752 33.186 30.300 0.222 0.000 1.159 40 R HN 0.556 nan 8.270 nan 0.000 0.446 41 V N -1.411 118.505 119.914 0.003 0.000 3.000 41 V HA 0.878 4.998 4.120 -0.000 0.000 0.300 41 V C -0.494 175.563 176.094 -0.062 0.000 1.251 41 V CA -0.952 61.330 62.300 -0.030 0.000 0.972 41 V CB 1.940 33.768 31.823 0.008 0.000 1.065 41 V HN 0.863 nan 8.190 nan 0.000 0.431 42 G N 1.906 110.655 108.800 -0.085 0.000 2.563 42 G HA2 0.759 4.719 3.960 -0.000 0.000 0.302 42 G HA3 0.759 4.719 3.960 -0.000 0.000 0.302 42 G C -2.034 172.864 174.900 -0.003 0.000 1.301 42 G CA -0.958 44.107 45.100 -0.059 0.000 0.965 42 G HN 1.139 nan 8.290 nan 0.000 0.480 43 L N 0.867 122.115 121.223 0.042 0.000 2.365 43 L HA 0.902 5.242 4.340 -0.000 0.000 0.273 43 L C 0.102 177.077 176.870 0.175 0.000 1.000 43 L CA -0.539 54.369 54.840 0.113 0.000 0.819 43 L CB 2.013 44.165 42.059 0.154 0.000 1.284 43 L HN 0.819 nan 8.230 nan 0.000 0.418 44 G N 3.572 112.507 108.800 0.225 0.000 2.732 44 G HA2 0.464 4.424 3.960 -0.000 0.000 0.295 44 G HA3 0.464 4.424 3.960 -0.000 0.000 0.295 44 G C -2.086 173.045 174.900 0.384 0.000 1.456 44 G CA -0.352 44.926 45.100 0.297 0.000 1.050 44 G HN 0.380 nan 8.290 nan 0.000 0.525 45 F N 2.777 122.856 119.950 0.215 0.000 2.427 45 F HA 0.816 5.343 4.527 -0.000 0.000 0.346 45 F C 0.237 176.136 175.800 0.165 0.000 1.120 45 F CA -1.488 56.613 58.000 0.169 0.000 1.033 45 F CB 1.939 41.042 39.000 0.173 0.000 1.126 45 F HN 0.610 nan 8.300 nan 0.000 0.462 46 G N 4.933 113.669 108.800 -0.107 0.000 2.638 46 G HA2 0.588 4.548 3.960 -0.000 0.000 0.302 46 G HA3 0.588 4.548 3.960 -0.000 0.000 0.302 46 G C -1.806 172.920 174.900 -0.289 0.000 1.365 46 G CA -0.962 44.049 45.100 -0.148 0.000 0.987 46 G HN 0.499 nan 8.290 nan 0.000 0.495 47 K N -0.036 120.213 120.400 -0.250 0.000 2.208 47 K HA 0.906 5.226 4.320 -0.000 0.000 0.247 47 K C -0.165 176.421 176.600 -0.023 0.000 0.953 47 K CA -0.406 55.794 56.287 -0.146 0.000 0.837 47 K CB 2.401 34.796 32.500 -0.175 0.000 1.131 47 K HN 0.939 nan 8.250 nan 0.000 0.431 48 A N 1.640 124.487 122.820 0.046 0.000 2.605 48 A HA 0.497 4.817 4.320 -0.000 0.000 0.294 48 A C -2.637 175.026 177.584 0.132 0.000 1.062 48 A CA -1.275 50.797 52.037 0.057 0.000 0.682 48 A CB 1.132 20.146 19.000 0.024 0.000 1.278 48 A HN 0.486 nan 8.150 nan 0.000 0.410 49 P HA 0.219 nan 4.420 nan 0.000 0.269 49 P C -0.459 176.939 177.300 0.164 0.000 1.461 49 P CA 1.180 64.382 63.100 0.171 0.000 0.809 49 P CB 0.191 31.954 31.700 0.105 0.000 1.503 50 E N -2.116 118.136 120.200 0.086 0.000 2.401 50 E HA 0.091 4.441 4.350 -0.000 0.000 0.283 50 E C 0.625 177.081 176.600 -0.240 0.000 1.053 50 E CA -0.442 55.859 56.400 -0.166 0.000 0.842 50 E CB 0.435 30.067 29.700 -0.115 0.000 1.222 50 E HN -0.303 nan 8.360 nan 0.000 0.429 51 V N 2.396 122.013 119.914 -0.496 0.000 2.237 51 V HA -0.060 4.060 4.120 -0.000 0.000 0.245 51 V C -1.172 174.842 176.094 -0.132 0.000 1.046 51 V CA 1.840 63.962 62.300 -0.297 0.000 1.007 51 V CB -1.593 30.021 31.823 -0.349 0.000 0.638 51 V HN 0.580 nan 8.190 nan 0.000 0.445 52 P HA -0.158 nan 4.420 nan 0.000 0.213 52 P C 1.888 179.159 177.300 -0.049 0.000 1.176 52 P CA 1.498 64.554 63.100 -0.073 0.000 0.919 52 P CB -0.224 31.431 31.700 -0.075 0.000 0.791 53 L N -1.081 120.109 121.223 -0.055 0.000 2.187 53 L HA -0.167 4.173 4.340 -0.000 0.000 0.213 53 L C 2.417 179.271 176.870 -0.027 0.000 1.100 53 L CA 2.018 56.833 54.840 -0.042 0.000 0.765 53 L CB -1.910 40.124 42.059 -0.042 0.000 0.904 53 L HN -0.066 nan 8.230 nan 0.000 0.437 54 A N -0.677 122.136 122.820 -0.012 0.000 1.898 54 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 54 A C 2.332 179.941 177.584 0.042 0.000 1.181 54 A CA 1.775 53.828 52.037 0.026 0.000 0.620 54 A CB -0.850 18.188 19.000 0.064 0.000 0.819 54 A HN 0.209 nan 8.150 nan 0.000 0.442 55 V N -0.077 119.856 119.914 0.032 0.000 2.515 55 V HA -0.234 3.886 4.120 -0.000 0.000 0.250 55 V C 2.622 178.740 176.094 0.040 0.000 1.058 55 V CA 1.787 64.115 62.300 0.047 0.000 1.064 55 V CB -0.835 31.005 31.823 0.030 0.000 0.675 55 V HN 0.493 nan 8.190 nan 0.000 0.461 56 Q N 0.900 120.707 119.800 0.012 0.000 1.891 56 Q HA -0.210 4.130 4.340 -0.000 0.000 0.214 56 Q C 2.361 178.354 176.000 -0.012 0.000 0.995 56 Q CA 1.846 57.649 55.803 -0.001 0.000 0.866 56 Q CB -0.493 28.225 28.738 -0.032 0.000 0.931 56 Q HN 0.584 nan 8.270 nan 0.000 0.422 57 K N 0.271 120.623 120.400 -0.081 0.000 2.097 57 K HA -0.263 4.057 4.320 -0.000 0.000 0.214 57 K C 2.060 178.650 176.600 -0.017 0.000 1.052 57 K CA 1.607 57.779 56.287 -0.191 0.000 0.932 57 K CB -0.398 32.038 32.500 -0.107 0.000 0.716 57 K HN 0.268 nan 8.250 nan 0.000 0.455 58 A N 1.235 124.124 122.820 0.115 0.000 1.852 58 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 58 A C 2.512 180.207 177.584 0.184 0.000 1.215 58 A CA 2.398 54.560 52.037 0.207 0.000 0.641 58 A CB -1.672 17.436 19.000 0.180 0.000 0.838 58 A HN 0.481 nan 8.150 nan 0.000 0.450 59 G N -1.913 106.960 108.800 0.123 0.000 2.505 59 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.220 59 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.220 59 G C 1.533 176.494 174.900 0.102 0.000 1.145 59 G CA 1.597 46.754 45.100 0.095 0.000 0.761 59 G HN 0.639 nan 8.290 nan 0.000 0.571 60 Y N 0.615 120.874 120.300 -0.068 0.000 2.049 60 Y HA -0.194 4.356 4.550 -0.000 0.000 0.277 60 Y C 2.684 178.521 175.900 -0.106 0.000 1.143 60 Y CA 1.653 59.667 58.100 -0.143 0.000 1.115 60 Y CB -0.654 37.636 38.460 -0.283 0.000 0.975 60 Y HN 0.243 nan 8.280 nan 0.000 0.487 61 Y N 0.060 120.601 120.300 0.402 0.000 2.165 61 Y HA -0.190 4.360 4.550 0.000 0.000 0.286 61 Y C 2.704 178.657 175.900 0.088 0.000 1.155 61 Y CA 1.046 59.292 58.100 0.244 0.000 1.164 61 Y CB -1.434 37.131 38.460 0.176 0.000 0.978 61 Y HN 0.277 nan 8.280 nan 0.000 0.513 62 A N 0.749 123.708 122.820 0.231 0.000 1.842 62 A HA -0.297 4.023 4.320 -0.000 0.000 0.217 62 A C 2.305 179.875 177.584 -0.023 0.000 1.206 62 A CA 2.376 54.471 52.037 0.097 0.000 0.630 62 A CB -0.901 18.143 19.000 0.074 0.000 0.839 62 A HN 0.457 nan 8.150 nan 0.000 0.447 63 R N -0.949 119.498 120.500 -0.090 0.000 2.154 63 R HA -0.141 4.199 4.340 -0.000 0.000 0.248 63 R C 1.722 177.922 176.300 -0.167 0.000 1.155 63 R CA 1.520 57.492 56.100 -0.214 0.000 0.979 63 R CB -0.289 29.892 30.300 -0.197 0.000 0.869 63 R HN 0.437 nan 8.270 nan 0.000 0.452 64 R N 1.381 121.826 120.500 -0.092 0.000 3.732 64 R HA 0.035 4.375 4.340 -0.000 0.000 0.258 64 R C -0.975 175.317 176.300 -0.014 0.000 1.661 64 R CA -0.029 56.037 56.100 -0.057 0.000 1.424 64 R CB -0.292 29.989 30.300 -0.031 0.000 1.308 64 R HN 0.072 nan 8.270 nan 0.000 0.634 65 N N 0.005 118.678 118.700 -0.046 0.000 4.296 65 N HA 0.047 4.787 4.740 -0.000 0.000 0.183 65 N C -1.254 174.217 175.510 -0.064 0.000 1.159 65 N CA -0.357 52.670 53.050 -0.038 0.000 0.980 65 N CB 0.635 39.114 38.487 -0.014 0.000 1.621 65 N HN -0.100 nan 8.380 nan 0.000 0.861 66 M N 1.233 120.797 119.600 -0.060 0.000 2.738 66 M HA 0.702 5.182 4.480 -0.000 0.000 0.282 66 M C -0.697 175.583 176.300 -0.033 0.000 1.149 66 M CA -1.002 54.261 55.300 -0.062 0.000 1.010 66 M CB 0.545 33.101 32.600 -0.073 0.000 1.721 66 M HN 0.306 nan 8.290 nan 0.000 0.567 67 V N 0.501 120.405 119.914 -0.017 0.000 3.236 67 V HA 0.221 4.341 4.120 -0.000 0.000 0.287 67 V C -0.996 175.104 176.094 0.011 0.000 1.491 67 V CA -0.494 61.803 62.300 -0.005 0.000 1.037 67 V CB 2.304 34.123 31.823 -0.008 0.000 1.160 67 V HN 0.915 nan 8.190 nan 0.000 0.453 68 E N 3.245 123.453 120.200 0.013 0.000 2.321 68 E HA 0.175 4.525 4.350 -0.000 0.000 0.189 68 E C 0.003 176.617 176.600 0.024 0.000 1.125 68 E CA -0.052 56.360 56.400 0.019 0.000 1.005 68 E CB 0.012 29.721 29.700 0.016 0.000 1.140 68 E HN 0.685 nan 8.360 nan 0.000 0.457 69 V N 1.778 121.707 119.914 0.025 0.000 3.009 69 V HA -0.115 4.005 4.120 -0.000 0.000 0.267 69 V C -1.833 174.279 176.094 0.030 0.000 0.967 69 V CA -0.134 62.182 62.300 0.028 0.000 1.157 69 V CB -1.035 30.806 31.823 0.029 0.000 0.806 69 V HN 0.364 nan 8.190 nan 0.000 0.452 70 P HA 0.084 nan 4.420 nan 0.000 0.271 70 P C 0.595 177.912 177.300 0.027 0.000 1.601 70 P CA -0.011 63.106 63.100 0.027 0.000 0.856 70 P CB -0.201 31.517 31.700 0.029 0.000 1.820 71 L N 0.270 121.509 121.223 0.027 0.000 4.631 71 L HA -0.158 4.182 4.340 -0.000 0.000 0.307 71 L C 0.995 177.878 176.870 0.020 0.000 1.515 71 L CA 0.603 55.458 54.840 0.024 0.000 1.093 71 L CB -1.026 41.047 42.059 0.024 0.000 1.475 71 L HN 0.178 nan 8.230 nan 0.000 0.395 72 Q N 3.745 123.558 119.800 0.021 0.000 2.815 72 Q HA 0.035 4.375 4.340 -0.000 0.000 0.235 72 Q C 0.019 176.028 176.000 0.015 0.000 1.354 72 Q CA 0.045 55.857 55.803 0.016 0.000 0.953 72 Q CB -0.256 28.491 28.738 0.016 0.000 1.613 72 Q HN 0.538 nan 8.270 nan 0.000 0.572 73 N N 0.911 119.619 118.700 0.013 0.000 2.469 73 N HA -0.231 4.509 4.740 -0.000 0.000 0.283 73 N C 0.723 176.241 175.510 0.013 0.000 1.326 73 N CA -0.049 53.008 53.050 0.012 0.000 0.646 73 N CB -0.554 37.939 38.487 0.010 0.000 0.894 73 N HN 0.857 nan 8.380 nan 0.000 0.533 74 G N 0.964 109.772 108.800 0.014 0.000 2.771 74 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.239 74 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.239 74 G C 0.468 175.378 174.900 0.016 0.000 1.087 74 G CA 1.607 46.716 45.100 0.014 0.000 0.712 74 G HN 0.791 nan 8.290 nan 0.000 0.541 75 T N 0.430 114.994 114.554 0.017 0.000 2.889 75 T HA 0.672 5.022 4.350 -0.000 0.000 0.278 75 T C 0.722 175.437 174.700 0.026 0.000 0.995 75 T CA -0.160 61.952 62.100 0.020 0.000 0.966 75 T CB 0.797 69.676 68.868 0.019 0.000 1.237 75 T HN 0.997 nan 8.240 nan 0.000 0.591 76 I N 0.197 120.786 120.570 0.032 0.000 2.918 76 I HA 0.562 4.732 4.170 -0.000 0.000 0.316 76 I C -1.759 174.399 176.117 0.069 0.000 1.001 76 I CA -2.471 58.858 61.300 0.048 0.000 1.142 76 I CB 1.622 39.649 38.000 0.046 0.000 1.356 76 I HN 0.417 nan 8.210 nan 0.000 0.524 77 P HA -0.143 nan 4.420 nan 0.000 0.202 77 P C -0.230 177.178 177.300 0.180 0.000 1.189 77 P CA 1.424 64.591 63.100 0.113 0.000 0.921 77 P CB -0.309 31.440 31.700 0.082 0.000 0.756 78 H N -0.689 118.383 119.070 0.003 0.000 2.499 78 H HA 0.483 5.039 4.556 -0.000 0.000 0.340 78 H C -0.429 174.901 175.328 0.003 0.000 1.148 78 H CA -1.657 54.393 56.048 0.003 0.000 1.215 78 H CB 0.069 29.833 29.762 0.003 0.000 1.529 78 H HN 0.020 nan 8.280 nan 0.000 0.510 79 E N 2.914 123.112 120.200 -0.003 0.000 2.384 79 E HA 0.386 4.736 4.350 -0.000 0.000 0.266 79 E C 0.325 176.806 176.600 -0.198 0.000 1.012 79 E CA -0.257 56.095 56.400 -0.080 0.000 0.901 79 E CB 0.411 30.094 29.700 -0.028 0.000 0.967 79 E HN 0.732 nan 8.360 nan 0.000 0.435 80 I N -2.336 118.119 120.570 -0.191 0.000 2.775 80 I HA 0.458 4.628 4.170 -0.000 0.000 0.295 80 I C -1.305 174.749 176.117 -0.106 0.000 1.287 80 I CA -1.011 60.171 61.300 -0.198 0.000 1.029 80 I CB 2.282 40.089 38.000 -0.321 0.000 1.282 80 I HN 0.420 nan 8.210 nan 0.000 0.426 81 E N 5.106 125.264 120.200 -0.070 0.000 2.195 81 E HA 0.734 5.084 4.350 -0.000 0.000 0.271 81 E C -1.310 175.275 176.600 -0.025 0.000 0.923 81 E CA -1.150 55.228 56.400 -0.037 0.000 0.790 81 E CB 3.253 32.940 29.700 -0.021 0.000 1.155 81 E HN 0.450 nan 8.360 nan 0.000 0.402 82 V N 2.205 122.114 119.914 -0.008 0.000 2.623 82 V HA 0.189 4.309 4.120 -0.000 0.000 0.304 82 V C -0.563 175.559 176.094 0.048 0.000 1.054 82 V CA -0.808 61.499 62.300 0.012 0.000 0.882 82 V CB 1.979 33.800 31.823 -0.004 0.000 1.002 82 V HN 0.642 nan 8.190 nan 0.000 0.424 83 E N 3.255 123.498 120.200 0.072 0.000 2.242 83 E HA 0.568 4.918 4.350 -0.000 0.000 0.275 83 E C -1.551 175.184 176.600 0.225 0.000 1.002 83 E CA -0.532 55.935 56.400 0.111 0.000 0.841 83 E CB 2.155 31.898 29.700 0.072 0.000 1.109 83 E HN 0.462 nan 8.360 nan 0.000 0.394 84 F N 1.920 121.879 119.950 0.014 0.000 3.034 84 F HA 0.358 4.885 4.527 -0.000 0.000 0.371 84 F C 0.435 176.247 175.800 0.020 0.000 1.233 84 F CA 0.234 58.250 58.000 0.026 0.000 1.134 84 F CB 0.559 39.587 39.000 0.047 0.000 1.495 84 F HN 0.675 nan 8.300 nan 0.000 0.563 85 G N 3.767 112.449 108.800 -0.197 0.000 2.574 85 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.301 85 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.301 85 G C 0.808 175.663 174.900 -0.075 0.000 1.166 85 G CA 0.449 45.426 45.100 -0.204 0.000 0.971 85 G HN 1.592 nan 8.290 nan 0.000 0.542 86 A N -0.415 122.369 122.820 -0.061 0.000 2.390 86 A HA 0.672 4.992 4.320 -0.000 0.000 0.232 86 A C 1.067 178.653 177.584 0.004 0.000 1.233 86 A CA 1.483 53.505 52.037 -0.024 0.000 0.907 86 A CB 0.244 19.224 19.000 -0.032 0.000 0.967 86 A HN 1.342 nan 8.150 nan 0.000 0.512 87 S N 1.268 116.987 115.700 0.031 0.000 2.422 87 S HA 0.436 4.906 4.470 -0.000 0.000 0.298 87 S C -0.258 174.400 174.600 0.096 0.000 1.118 87 S CA -0.542 57.698 58.200 0.067 0.000 1.083 87 S CB 1.007 64.274 63.200 0.110 0.000 0.971 87 S HN 0.480 nan 8.310 nan 0.000 0.478 88 K N 3.679 124.114 120.400 0.058 0.000 2.316 88 K HA 0.649 4.969 4.320 -0.000 0.000 0.251 88 K C -1.355 175.264 176.600 0.032 0.000 0.934 88 K CA -0.700 55.617 56.287 0.051 0.000 0.802 88 K CB 1.543 34.063 32.500 0.033 0.000 1.171 88 K HN 0.691 nan 8.250 nan 0.000 0.426 89 I N 2.851 123.435 120.570 0.023 0.000 2.892 89 I HA 0.492 4.662 4.170 -0.000 0.000 0.306 89 I C -1.619 174.495 176.117 -0.005 0.000 1.078 89 I CA -0.977 60.327 61.300 0.007 0.000 1.032 89 I CB 2.258 40.259 38.000 0.002 0.000 1.229 89 I HN 0.402 nan 8.210 nan 0.000 0.435 90 V N 6.559 126.467 119.914 -0.010 0.000 2.638 90 V HA 0.542 4.662 4.120 -0.000 0.000 0.306 90 V C -0.852 175.230 176.094 -0.020 0.000 1.052 90 V CA -0.661 61.629 62.300 -0.017 0.000 0.885 90 V CB 1.631 33.446 31.823 -0.013 0.000 0.999 90 V HN 0.405 nan 8.190 nan 0.000 0.424 91 L N 3.547 124.752 121.223 -0.031 0.000 2.381 91 L HA 0.708 5.048 4.340 -0.000 0.000 0.268 91 L C -0.367 176.487 176.870 -0.027 0.000 0.997 91 L CA -0.768 54.056 54.840 -0.027 0.000 0.818 91 L CB 1.861 43.902 42.059 -0.031 0.000 1.310 91 L HN 0.659 nan 8.230 nan 0.000 0.416 92 K N 3.410 123.802 120.400 -0.014 0.000 2.601 92 K HA 0.418 4.738 4.320 -0.000 0.000 0.249 92 K C -2.610 173.992 176.600 0.003 0.000 0.966 92 K CA -1.509 54.774 56.287 -0.007 0.000 0.827 92 K CB 3.059 35.557 32.500 -0.004 0.000 1.178 92 K HN 0.307 nan 8.250 nan 0.000 0.437 93 P HA 0.074 nan 4.420 nan 0.000 0.269 93 P C -1.113 176.195 177.300 0.014 0.000 1.215 93 P CA -0.170 62.940 63.100 0.017 0.000 0.780 93 P CB 1.128 32.846 31.700 0.029 0.000 0.898 94 A N 1.326 124.154 122.820 0.012 0.000 2.566 94 A HA 0.704 5.024 4.320 -0.000 0.000 0.292 94 A C -0.484 177.106 177.584 0.010 0.000 1.112 94 A CA -0.651 51.392 52.037 0.010 0.000 0.707 94 A CB 1.229 20.234 19.000 0.008 0.000 1.302 94 A HN 0.566 nan 8.150 nan 0.000 0.409 95 A N 1.059 123.884 122.820 0.009 0.000 2.386 95 A HA 0.625 4.945 4.320 -0.000 0.000 0.246 95 A C -2.382 175.207 177.584 0.007 0.000 1.089 95 A CA -0.927 51.114 52.037 0.008 0.000 0.790 95 A CB -0.801 18.203 19.000 0.007 0.000 1.042 95 A HN 0.538 nan 8.150 nan 0.000 0.497 96 P HA 0.297 nan 4.420 nan 0.000 0.270 96 P C 1.087 178.390 177.300 0.006 0.000 1.227 96 P CA 1.616 64.720 63.100 0.006 0.000 0.788 96 P CB 0.522 32.225 31.700 0.006 0.000 0.926 97 G N -0.073 108.731 108.800 0.005 0.000 2.299 97 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.237 97 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.237 97 G C 1.349 176.251 174.900 0.005 0.000 1.027 97 G CA 0.655 45.758 45.100 0.005 0.000 0.619 97 G HN 0.483 nan 8.290 nan 0.000 0.513 98 T N 1.152 115.709 114.554 0.005 0.000 2.759 98 T HA 0.304 4.654 4.350 -0.000 0.000 0.269 98 T C 2.090 176.792 174.700 0.005 0.000 1.042 98 T CA 2.578 64.681 62.100 0.005 0.000 1.140 98 T CB -0.725 68.146 68.868 0.005 0.000 0.864 98 T HN 2.338 nan 8.240 nan 0.000 0.455 99 G N -0.090 108.714 108.800 0.005 0.000 2.681 99 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.220 99 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.220 99 G C -0.587 174.316 174.900 0.005 0.000 1.353 99 G CA -0.524 44.579 45.100 0.005 0.000 0.872 99 G HN 0.497 nan 8.290 nan 0.000 0.557 100 V N 1.897 121.815 119.914 0.005 0.000 2.293 100 V HA 0.448 4.568 4.120 -0.000 0.000 0.275 100 V C 0.779 176.875 176.094 0.003 0.000 1.021 100 V CA -0.462 61.841 62.300 0.005 0.000 0.815 100 V CB 1.183 33.010 31.823 0.006 0.000 1.025 100 V HN 0.975 nan 8.190 nan 0.000 0.448 101 I N 2.836 123.408 120.570 0.002 0.000 2.269 101 I HA 0.863 5.033 4.170 -0.000 0.000 0.293 101 I C 0.029 176.146 176.117 -0.000 0.000 1.106 101 I CA 0.011 61.312 61.300 0.001 0.000 1.248 101 I CB 0.387 38.387 38.000 0.001 0.000 1.444 101 I HN 0.518 nan 8.210 nan 0.000 0.497 102 A N 4.301 127.120 122.820 -0.001 0.000 2.566 102 A HA 0.842 5.162 4.320 -0.000 0.000 0.292 102 A C 0.585 178.167 177.584 -0.004 0.000 1.112 102 A CA -0.171 51.864 52.037 -0.003 0.000 0.707 102 A CB 1.081 20.080 19.000 -0.002 0.000 1.302 102 A HN 0.748 nan 8.150 nan 0.000 0.409 103 G N -0.097 108.700 108.800 -0.006 0.000 2.529 103 G HA2 0.348 4.308 3.960 -0.000 0.000 0.167 103 G HA3 0.348 4.308 3.960 -0.000 0.000 0.167 103 G C 1.032 175.927 174.900 -0.008 0.000 1.615 103 G CA 1.947 47.042 45.100 -0.008 0.000 0.885 103 G HN 1.802 nan 8.290 nan 0.000 0.394 104 A N -2.812 120.001 122.820 -0.011 0.000 1.852 104 A HA 0.487 4.807 4.320 -0.000 0.000 0.205 104 A C 2.236 179.812 177.584 -0.013 0.000 1.757 104 A CA 1.060 53.090 52.037 -0.010 0.000 1.088 104 A CB -0.225 18.768 19.000 -0.012 0.000 1.079 104 A HN 0.379 nan 8.150 nan 0.000 0.524 105 V N 2.027 121.928 119.914 -0.022 0.000 2.307 105 V HA -0.098 4.021 4.120 -0.000 0.000 0.245 105 V C -0.330 175.752 176.094 -0.021 0.000 1.045 105 V CA 2.546 64.828 62.300 -0.030 0.000 1.024 105 V CB -1.178 30.615 31.823 -0.050 0.000 0.651 105 V HN 0.487 nan 8.190 nan 0.000 0.449 106 P HA -0.205 nan 4.420 nan 0.000 0.218 106 P C 1.605 178.902 177.300 -0.005 0.000 1.149 106 P CA 1.518 64.610 63.100 -0.012 0.000 0.817 106 P CB -0.032 31.661 31.700 -0.011 0.000 0.785 107 R N 0.701 121.199 120.500 -0.004 0.000 2.062 107 R HA -0.060 4.280 4.340 -0.000 0.000 0.231 107 R C 2.413 178.716 176.300 0.005 0.000 1.136 107 R CA 1.720 57.821 56.100 0.002 0.000 0.948 107 R CB -1.141 29.160 30.300 0.002 0.000 0.845 107 R HN 0.003 nan 8.270 nan 0.000 0.430 108 A N 1.033 123.855 122.820 0.004 0.000 1.997 108 A HA -0.193 4.127 4.320 -0.000 0.000 0.221 108 A C 2.057 179.649 177.584 0.013 0.000 1.172 108 A CA 1.810 53.852 52.037 0.009 0.000 0.645 108 A CB -0.556 18.447 19.000 0.005 0.000 0.813 108 A HN 0.439 nan 8.150 nan 0.000 0.454 109 I N -0.739 119.836 120.570 0.008 0.000 2.404 109 I HA -0.145 4.025 4.170 -0.000 0.000 0.231 109 I C 2.240 178.366 176.117 0.015 0.000 1.064 109 I CA 0.823 62.130 61.300 0.011 0.000 1.383 109 I CB -0.657 37.346 38.000 0.005 0.000 1.171 109 I HN 0.237 nan 8.210 nan 0.000 0.422 110 L N 0.593 121.822 121.223 0.010 0.000 2.171 110 L HA -0.308 4.032 4.340 -0.000 0.000 0.216 110 L C 2.470 179.351 176.870 0.018 0.000 1.084 110 L CA 1.644 56.491 54.840 0.013 0.000 0.771 110 L CB -0.915 41.149 42.059 0.008 0.000 0.890 110 L HN 0.451 nan 8.230 nan 0.000 0.437 111 E N 0.804 121.015 120.200 0.018 0.000 2.016 111 E HA -0.148 4.202 4.350 -0.000 0.000 0.190 111 E C 2.142 178.760 176.600 0.029 0.000 0.985 111 E CA 0.790 57.202 56.400 0.021 0.000 0.802 111 E CB -0.002 29.709 29.700 0.018 0.000 0.762 111 E HN 0.485 nan 8.360 nan 0.000 0.448 112 L N 0.346 121.590 121.223 0.034 0.000 2.610 112 L HA 0.063 4.403 4.340 -0.000 0.000 0.232 112 L C 2.000 178.904 176.870 0.057 0.000 1.149 112 L CA 0.207 55.077 54.840 0.050 0.000 0.872 112 L CB -0.146 41.945 42.059 0.054 0.000 0.992 112 L HN 0.180 nan 8.230 nan 0.000 0.447 113 A N -0.035 122.811 122.820 0.043 0.000 1.984 113 A HA 0.360 4.680 4.320 -0.000 0.000 0.214 113 A C 1.720 179.331 177.584 0.045 0.000 1.173 113 A CA 0.953 53.016 52.037 0.044 0.000 0.673 113 A CB 0.025 19.043 19.000 0.030 0.000 0.830 113 A HN 0.445 nan 8.150 nan 0.000 0.453 114 G N -1.477 107.345 108.800 0.037 0.000 2.145 114 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.145 114 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.145 114 G C -0.125 174.789 174.900 0.024 0.000 1.017 114 G CA -0.138 44.980 45.100 0.031 0.000 0.682 114 G HN 0.797 nan 8.290 nan 0.000 0.504 115 V N 0.385 120.313 119.914 0.022 0.000 2.539 115 V HA 0.727 4.847 4.120 -0.000 0.000 0.292 115 V C 1.097 177.200 176.094 0.016 0.000 1.045 115 V CA 0.635 62.946 62.300 0.018 0.000 0.945 115 V CB 1.473 33.306 31.823 0.017 0.000 0.993 115 V HN 0.257 nan 8.190 nan 0.000 0.464 116 T N 0.550 115.112 114.554 0.014 0.000 3.075 116 T HA 0.147 4.497 4.350 -0.000 0.000 0.251 116 T C 0.138 174.844 174.700 0.010 0.000 0.979 116 T CA 0.242 62.349 62.100 0.011 0.000 1.033 116 T CB 0.351 69.225 68.868 0.011 0.000 1.104 116 T HN 0.684 nan 8.240 nan 0.000 0.473 117 D N 1.448 121.855 120.400 0.010 0.000 2.446 117 D HA 0.526 5.166 4.640 -0.000 0.000 0.251 117 D C -1.257 175.048 176.300 0.009 0.000 1.137 117 D CA -0.201 53.804 54.000 0.009 0.000 0.890 117 D CB 1.863 42.669 40.800 0.009 0.000 1.071 117 D HN 0.190 nan 8.370 nan 0.000 0.528 118 I N 1.321 121.895 120.570 0.008 0.000 2.969 118 I HA 0.436 4.606 4.170 -0.000 0.000 0.307 118 I C -2.000 174.119 176.117 0.003 0.000 1.149 118 I CA -0.780 60.524 61.300 0.006 0.000 1.008 118 I CB 2.361 40.364 38.000 0.005 0.000 1.232 118 I HN 0.173 nan 8.210 nan 0.000 0.435 119 L N 5.213 126.437 121.223 0.001 0.000 2.333 119 L HA 0.749 5.089 4.340 -0.000 0.000 0.280 119 L C -0.599 176.269 176.870 -0.004 0.000 1.004 119 L CA -0.372 54.468 54.840 -0.001 0.000 0.820 119 L CB 1.900 43.959 42.059 -0.000 0.000 1.247 119 L HN 0.806 nan 8.230 nan 0.000 0.416 120 T N -0.109 114.442 114.554 -0.004 0.000 2.896 120 T HA 0.791 5.141 4.350 -0.000 0.000 0.297 120 T C -0.972 173.725 174.700 -0.005 0.000 1.108 120 T CA -0.887 61.209 62.100 -0.006 0.000 1.004 120 T CB 2.665 71.529 68.868 -0.006 0.000 1.159 120 T HN 0.373 nan 8.240 nan 0.000 0.499 121 K N 0.865 121.261 120.400 -0.006 0.000 2.570 121 K HA 0.378 4.698 4.320 -0.000 0.000 0.256 121 K C -1.499 175.099 176.600 -0.003 0.000 0.939 121 K CA -0.271 56.014 56.287 -0.004 0.000 0.833 121 K CB 1.816 34.313 32.500 -0.004 0.000 1.318 121 K HN 0.798 nan 8.250 nan 0.000 0.433 122 E N 3.928 124.126 120.200 -0.003 0.000 2.249 122 E HA 0.421 4.771 4.350 -0.000 0.000 0.280 122 E C -0.549 176.051 176.600 0.001 0.000 1.016 122 E CA -0.622 55.777 56.400 -0.001 0.000 0.830 122 E CB 1.158 30.856 29.700 -0.003 0.000 1.081 122 E HN 0.362 nan 8.360 nan 0.000 0.395 123 L N 2.504 123.730 121.223 0.004 0.000 2.404 123 L HA 0.564 4.904 4.340 -0.000 0.000 0.272 123 L C 0.256 177.129 176.870 0.005 0.000 0.980 123 L CA -0.682 54.160 54.840 0.004 0.000 0.836 123 L CB 1.565 43.627 42.059 0.004 0.000 1.238 123 L HN 0.828 nan 8.230 nan 0.000 0.408 124 G N 1.901 110.702 108.800 0.001 0.000 2.758 124 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.686 124 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.686 124 G C -0.068 174.832 174.900 -0.001 0.000 1.389 124 G CA -0.275 44.825 45.100 -0.000 0.000 0.845 124 G HN 1.017 nan 8.290 nan 0.000 0.572 125 S N -0.456 115.241 115.700 -0.006 0.000 4.561 125 S HA -0.232 4.238 4.470 -0.000 0.000 0.309 125 S C 1.536 176.132 174.600 -0.007 0.000 0.500 125 S CA 1.736 59.930 58.200 -0.010 0.000 1.253 125 S CB -0.169 63.023 63.200 -0.014 0.000 2.215 125 S HN 0.973 nan 8.310 nan 0.000 0.320 126 R N 2.790 123.282 120.500 -0.013 0.000 2.320 126 R HA 0.099 4.439 4.340 -0.000 0.000 0.211 126 R C 0.709 176.992 176.300 -0.027 0.000 0.931 126 R CA -0.116 55.974 56.100 -0.016 0.000 1.071 126 R CB -0.050 30.241 30.300 -0.016 0.000 1.025 126 R HN 0.664 nan 8.270 nan 0.000 0.495 127 N N 2.210 120.892 118.700 -0.031 0.000 2.236 127 N HA -0.078 4.662 4.740 -0.000 0.000 0.274 127 N C -1.874 173.591 175.510 -0.074 0.000 1.339 127 N CA -0.810 52.209 53.050 -0.052 0.000 0.845 127 N CB 1.022 39.478 38.487 -0.051 0.000 1.091 127 N HN -0.069 nan 8.380 nan 0.000 0.489 128 P HA -0.185 nan 4.420 nan 0.000 0.208 128 P C 1.703 178.878 177.300 -0.209 0.000 1.180 128 P CA 1.324 64.344 63.100 -0.133 0.000 0.935 128 P CB 0.109 31.725 31.700 -0.140 0.000 0.785 129 I N -1.106 119.276 120.570 -0.314 0.000 2.227 129 I HA -0.357 3.813 4.170 -0.000 0.000 0.250 129 I C 1.815 177.670 176.117 -0.435 0.000 1.087 129 I CA 1.682 62.675 61.300 -0.512 0.000 1.352 129 I CB -0.581 37.093 38.000 -0.543 0.000 1.043 129 I HN 0.116 nan 8.210 nan 0.000 0.425 130 N N 0.159 118.781 118.700 -0.130 0.000 2.368 130 N HA 0.020 4.760 4.740 -0.000 0.000 0.178 130 N C 1.828 177.420 175.510 0.136 0.000 1.021 130 N CA 0.709 53.862 53.050 0.171 0.000 0.875 130 N CB 0.044 38.641 38.487 0.182 0.000 1.020 130 N HN 0.196 nan 8.380 nan 0.000 0.433 131 I N 1.894 122.477 120.570 0.022 0.000 2.850 131 I HA -0.135 4.035 4.170 -0.000 0.000 0.266 131 I C 1.998 178.094 176.117 -0.035 0.000 1.257 131 I CA 0.455 61.759 61.300 0.007 0.000 1.465 131 I CB -0.995 36.995 38.000 -0.017 0.000 1.091 131 I HN 0.002 nan 8.210 nan 0.000 0.467 132 A N 0.067 122.827 122.820 -0.099 0.000 1.849 132 A HA -0.143 4.177 4.320 -0.000 0.000 0.214 132 A C 1.990 179.543 177.584 -0.052 0.000 1.269 132 A CA 0.544 52.514 52.037 -0.113 0.000 0.605 132 A CB -1.021 17.843 19.000 -0.226 0.000 0.937 132 A HN 0.267 nan 8.150 nan 0.000 0.461 133 Y N 0.630 120.835 120.300 -0.159 0.000 2.283 133 Y HA -0.196 4.354 4.550 -0.000 0.000 0.285 133 Y C 2.831 178.405 175.900 -0.543 0.000 1.176 133 Y CA 0.333 58.209 58.100 -0.374 0.000 1.229 133 Y CB -1.257 36.868 38.460 -0.558 0.000 0.975 133 Y HN 0.352 nan 8.280 nan 0.000 0.537 134 A N -0.634 122.060 122.820 -0.210 0.000 1.854 134 A HA -0.152 4.168 4.320 -0.000 0.000 0.214 134 A C 2.419 179.949 177.584 -0.091 0.000 1.192 134 A CA 2.050 53.997 52.037 -0.149 0.000 0.611 134 A CB -1.181 17.848 19.000 0.048 0.000 0.832 134 A HN 0.374 nan 8.150 nan 0.000 0.442 135 T N 0.245 114.768 114.554 -0.052 0.000 2.665 135 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 135 T C 2.012 176.687 174.700 -0.042 0.000 1.035 135 T CA 1.781 63.859 62.100 -0.036 0.000 1.151 135 T CB -0.318 68.535 68.868 -0.024 0.000 0.862 135 T HN 0.252 nan 8.240 nan 0.000 0.438 136 M N 1.128 120.702 119.600 -0.043 0.000 2.255 136 M HA -0.114 4.366 4.480 -0.000 0.000 0.260 136 M C 2.348 178.609 176.300 -0.065 0.000 1.069 136 M CA 1.607 56.882 55.300 -0.043 0.000 1.089 136 M CB -1.428 31.149 32.600 -0.037 0.000 1.269 136 M HN 0.136 nan 8.290 nan 0.000 0.434 137 E N 0.086 120.219 120.200 -0.111 0.000 2.164 137 E HA -0.223 4.127 4.350 -0.000 0.000 0.206 137 E C 1.952 178.517 176.600 -0.059 0.000 1.032 137 E CA 1.843 58.182 56.400 -0.102 0.000 0.832 137 E CB -0.451 29.162 29.700 -0.145 0.000 0.742 137 E HN 0.521 nan 8.360 nan 0.000 0.460 138 A N 0.900 123.687 122.820 -0.054 0.000 1.842 138 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 138 A C 2.526 180.091 177.584 -0.032 0.000 1.206 138 A CA 1.979 53.990 52.037 -0.044 0.000 0.630 138 A CB -1.106 17.868 19.000 -0.044 0.000 0.839 138 A HN 0.270 nan 8.150 nan 0.000 0.447 139 L N -1.220 119.989 121.223 -0.024 0.000 1.976 139 L HA -0.324 4.016 4.340 -0.000 0.000 0.223 139 L C 2.781 179.653 176.870 0.004 0.000 1.081 139 L CA 2.323 57.160 54.840 -0.006 0.000 0.784 139 L CB -0.624 41.432 42.059 -0.005 0.000 0.896 139 L HN 0.495 nan 8.230 nan 0.000 0.438 140 R N 0.093 120.587 120.500 -0.010 0.000 2.159 140 R HA -0.255 4.085 4.340 -0.000 0.000 0.249 140 R C 1.906 178.212 176.300 0.010 0.000 1.136 140 R CA 2.100 58.196 56.100 -0.007 0.000 0.951 140 R CB -0.241 30.043 30.300 -0.027 0.000 0.876 140 R HN 0.506 nan 8.270 nan 0.000 0.440 141 Q N 0.389 120.196 119.800 0.011 0.000 2.344 141 Q HA 0.094 4.434 4.340 -0.000 0.000 0.212 141 Q C -0.235 175.820 176.000 0.093 0.000 0.943 141 Q CA -0.096 55.728 55.803 0.035 0.000 0.955 141 Q CB 0.120 28.869 28.738 0.017 0.000 1.000 141 Q HN 0.366 nan 8.270 nan 0.000 0.488 142 L N 1.431 122.719 121.223 0.108 0.000 2.395 142 L HA 0.330 4.670 4.340 -0.000 0.000 0.269 142 L C 0.288 177.268 176.870 0.183 0.000 1.133 142 L CA -0.296 54.687 54.840 0.239 0.000 0.812 142 L CB 0.603 42.751 42.059 0.148 0.000 1.125 142 L HN 0.077 nan 8.230 nan 0.000 0.452 143 R N 0.650 121.238 120.500 0.147 0.000 2.651 143 R HA 0.456 4.796 4.340 -0.000 0.000 0.278 143 R C -0.686 175.487 176.300 -0.211 0.000 1.010 143 R CA -0.714 55.331 56.100 -0.092 0.000 0.896 143 R CB 2.040 32.261 30.300 -0.130 0.000 1.211 143 R HN 0.723 nan 8.270 nan 0.000 0.456 144 T N -1.593 112.893 114.554 -0.113 0.000 2.945 144 T HA 0.319 4.669 4.350 -0.000 0.000 0.286 144 T C 1.065 175.709 174.700 -0.094 0.000 1.025 144 T CA -0.859 61.183 62.100 -0.096 0.000 1.039 144 T CB 1.696 70.538 68.868 -0.043 0.000 1.068 144 T HN 0.238 nan 8.240 nan 0.000 0.497 145 K N 0.540 120.894 120.400 -0.077 0.000 2.228 145 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 145 K C 2.091 178.665 176.600 -0.044 0.000 1.045 145 K CA 1.499 57.751 56.287 -0.060 0.000 0.931 145 K CB -1.072 31.404 32.500 -0.041 0.000 0.727 145 K HN 0.770 nan 8.250 nan 0.000 0.458 146 A N 2.577 125.374 122.820 -0.037 0.000 1.836 146 A HA -0.179 4.141 4.320 -0.000 0.000 0.212 146 A C 1.456 179.024 177.584 -0.027 0.000 1.243 146 A CA 1.903 53.924 52.037 -0.026 0.000 0.620 146 A CB -0.913 18.075 19.000 -0.019 0.000 0.889 146 A HN 0.399 nan 8.150 nan 0.000 0.463 147 D N -0.225 120.159 120.400 -0.027 0.000 2.417 147 D HA -0.053 4.587 4.640 -0.000 0.000 0.225 147 D C 1.292 177.574 176.300 -0.030 0.000 0.983 147 D CA 1.024 55.010 54.000 -0.023 0.000 0.949 147 D CB -0.563 40.227 40.800 -0.016 0.000 0.879 147 D HN 0.170 nan 8.370 nan 0.000 0.520 148 V N 0.431 120.319 119.914 -0.043 0.000 2.484 148 V HA -0.103 4.017 4.120 -0.000 0.000 0.236 148 V C 2.341 178.416 176.094 -0.032 0.000 1.062 148 V CA 0.836 63.106 62.300 -0.049 0.000 1.081 148 V CB -0.175 31.601 31.823 -0.079 0.000 0.751 148 V HN 0.012 nan 8.190 nan 0.000 0.484 149 E N 0.508 120.690 120.200 -0.030 0.000 2.160 149 E HA -0.267 4.083 4.350 -0.000 0.000 0.195 149 E C 2.149 178.740 176.600 -0.015 0.000 0.991 149 E CA 1.246 57.634 56.400 -0.021 0.000 0.810 149 E CB -0.404 29.285 29.700 -0.019 0.000 0.742 149 E HN 0.458 nan 8.360 nan 0.000 0.466 150 R N 0.923 121.414 120.500 -0.016 0.000 2.115 150 R HA -0.131 4.209 4.340 -0.000 0.000 0.239 150 R C 2.014 178.309 176.300 -0.009 0.000 1.133 150 R CA 1.339 57.433 56.100 -0.011 0.000 0.935 150 R CB -0.337 29.957 30.300 -0.011 0.000 0.853 150 R HN 0.149 nan 8.270 nan 0.000 0.433 151 L N 0.836 122.053 121.223 -0.009 0.000 2.762 151 L HA 0.066 4.406 4.340 -0.000 0.000 0.250 151 L C 0.720 177.587 176.870 -0.005 0.000 1.160 151 L CA 0.559 55.396 54.840 -0.006 0.000 0.951 151 L CB -0.161 41.895 42.059 -0.005 0.000 1.148 151 L HN 0.250 nan 8.230 nan 0.000 0.424 152 R N -1.165 119.331 120.500 -0.007 0.000 2.582 152 R HA 0.130 4.470 4.340 -0.000 0.000 0.453 152 R C 1.077 177.373 176.300 -0.005 0.000 0.969 152 R CA -0.372 55.725 56.100 -0.005 0.000 1.113 152 R CB 0.550 30.845 30.300 -0.007 0.000 1.507 152 R HN 0.039 nan 8.270 nan 0.000 0.587 153 K N 0.769 121.166 120.400 -0.005 0.000 1.972 153 K HA -0.094 4.226 4.320 -0.000 0.000 0.227 153 K C 1.195 177.793 176.600 -0.003 0.000 1.046 153 K CA 2.087 58.372 56.287 -0.004 0.000 1.013 153 K CB -0.202 32.296 32.500 -0.004 0.000 0.741 153 K HN 0.446 nan 8.250 nan 0.000 0.446 154 G N -0.255 108.544 108.800 -0.002 0.000 2.370 154 G HA2 0.281 4.241 3.960 -0.000 0.000 0.225 154 G HA3 0.281 4.241 3.960 -0.000 0.000 0.225 154 G C -0.228 174.671 174.900 -0.001 0.000 1.109 154 G CA 0.523 45.621 45.100 -0.002 0.000 0.871 154 G HN 0.636 nan 8.290 nan 0.000 0.498 155 E N 0.000 120.199 120.200 -0.001 0.000 2.725 155 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 155 E CA 0.000 nan 56.400 nan 0.000 0.976 155 E CB 0.000 nan 29.700 nan 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440