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 3md9_1_A DATA FIRST_RESID 26 DATA SEQUENCE AERIVTIGGD VTEIAYALGA GDEIVARDST SQQPQAAQKL PDVGYMRTLN DATA SEQUENCE AEGILAMKPT MLLVSELAQP SLVLTQIASS GVNVVTVPGQ TTPESVAMKI DATA SEQUENCE NAVATALHQT EKGQKLIEDY QQRLAAVNKT PLPVKVLFVM SHGGLTPMAA DATA SEQUENCE GQNTAADAMI RAAGGSNAMQ GFSRYRPLSQ EGVIASAPDL LLITTDGVKA DATA SEQUENCE LGSSENIWKL PGMALTPAGK HKRLLVVDDM ALLGFGLETP QVLAQLREKM DATA SEQUENCE EQM 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 26 A HA 0.000 nan 4.320 nan 0.000 0.244 26 A C 0.000 177.581 177.584 -0.006 0.000 1.274 26 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 26 A CB 0.000 18.995 19.000 -0.007 0.000 0.831 27 E N 0.235 120.432 120.200 -0.005 0.000 2.283 27 E HA 0.600 4.945 4.350 -0.008 0.000 0.267 27 E C -0.523 176.069 176.600 -0.013 0.000 1.045 27 E CA -0.646 55.751 56.400 -0.005 0.000 0.884 27 E CB 1.000 30.701 29.700 0.002 0.000 1.106 27 E HN 0.294 nan 8.360 nan 0.000 0.408 28 R N 1.795 122.287 120.500 -0.013 0.000 2.422 28 R HA 0.410 4.745 4.340 -0.008 0.000 0.307 28 R C -0.764 175.523 176.300 -0.022 0.000 1.004 28 R CA -0.346 55.743 56.100 -0.018 0.000 0.882 28 R CB 0.803 31.096 30.300 -0.012 0.000 1.164 28 R HN 0.400 nan 8.270 nan 0.000 0.489 29 I N 3.175 123.725 120.570 -0.034 0.000 2.354 29 I HA 0.321 4.486 4.170 -0.008 0.000 0.292 29 I C -0.138 175.957 176.117 -0.036 0.000 0.989 29 I CA -1.091 60.185 61.300 -0.039 0.000 1.188 29 I CB 1.930 39.894 38.000 -0.061 0.000 1.342 29 I HN 0.158 nan 8.210 nan 0.000 0.457 30 V N 4.750 124.650 119.914 -0.024 0.000 2.435 30 V HA 0.408 4.523 4.120 -0.008 0.000 0.290 30 V C 0.245 176.330 176.094 -0.015 0.000 1.030 30 V CA -0.442 61.848 62.300 -0.016 0.000 0.881 30 V CB 1.799 33.616 31.823 -0.009 0.000 0.983 30 V HN 0.859 nan 8.190 nan 0.000 0.445 31 T N 3.603 118.152 114.554 -0.008 0.000 2.797 31 T HA 0.736 5.081 4.350 -0.008 0.000 0.279 31 T C -0.807 173.900 174.700 0.012 0.000 0.991 31 T CA -0.661 61.439 62.100 -0.000 0.000 0.979 31 T CB 1.399 70.269 68.868 0.004 0.000 0.943 31 T HN 0.260 nan 8.240 nan 0.000 0.444 32 I N 2.305 122.883 120.570 0.013 0.000 2.410 32 I HA 0.694 4.860 4.170 -0.008 0.000 0.286 32 I C 0.670 176.803 176.117 0.025 0.000 1.009 32 I CA -0.063 61.248 61.300 0.018 0.000 1.111 32 I CB 0.598 38.608 38.000 0.017 0.000 1.262 32 I HN 1.265 nan 8.210 nan 0.000 0.443 33 G N 3.745 112.565 108.800 0.033 0.000 3.363 33 G HA2 0.027 3.982 3.960 -0.008 0.000 0.685 33 G HA3 0.027 3.982 3.960 -0.008 0.000 0.685 33 G C 0.549 175.473 174.900 0.041 0.000 1.199 33 G CA -0.444 44.679 45.100 0.039 0.000 0.946 33 G HN 0.941 nan 8.290 nan 0.000 0.558 34 G N 1.557 110.383 108.800 0.042 0.000 2.432 34 G HA2 -0.087 3.868 3.960 -0.008 0.000 0.219 34 G HA3 -0.087 3.868 3.960 -0.008 0.000 0.219 34 G C 1.534 176.457 174.900 0.039 0.000 1.135 34 G CA 1.924 47.047 45.100 0.039 0.000 0.767 34 G HN 1.070 nan 8.290 nan 0.000 0.550 35 D N 1.084 121.507 120.400 0.038 0.000 2.104 35 D HA -0.138 4.497 4.640 -0.008 0.000 0.194 35 D C 2.508 178.826 176.300 0.029 0.000 0.994 35 D CA 1.319 55.338 54.000 0.032 0.000 0.830 35 D CB -1.003 39.821 40.800 0.040 0.000 0.959 35 D HN 0.251 nan 8.370 nan 0.000 0.452 36 V N 1.090 121.021 119.914 0.028 0.000 2.295 36 V HA -0.236 3.879 4.120 -0.008 0.000 0.246 36 V C 2.766 178.884 176.094 0.040 0.000 1.049 36 V CA 2.309 64.622 62.300 0.021 0.000 1.024 36 V CB -1.080 30.751 31.823 0.014 0.000 0.648 36 V HN 0.292 nan 8.190 nan 0.000 0.447 37 T N -0.466 114.127 114.554 0.065 0.000 2.684 37 T HA -0.276 4.069 4.350 -0.008 0.000 0.267 37 T C 1.885 176.709 174.700 0.207 0.000 1.036 37 T CA 1.965 64.141 62.100 0.127 0.000 1.148 37 T CB -0.270 68.683 68.868 0.142 0.000 0.863 37 T HN 0.650 nan 8.240 nan 0.000 0.436 38 E N 0.453 120.734 120.200 0.134 0.000 2.077 38 E HA -0.110 4.236 4.350 -0.008 0.000 0.193 38 E C 2.169 178.840 176.600 0.117 0.000 0.989 38 E CA 0.920 57.392 56.400 0.121 0.000 0.800 38 E CB -0.227 29.503 29.700 0.049 0.000 0.746 38 E HN 0.500 nan 8.360 nan 0.000 0.452 39 I N 0.900 121.511 120.570 0.068 0.000 2.226 39 I HA -0.261 3.904 4.170 -0.008 0.000 0.245 39 I C 2.572 178.714 176.117 0.041 0.000 1.100 39 I CA 1.028 62.351 61.300 0.038 0.000 1.374 39 I CB -0.308 37.693 38.000 0.001 0.000 1.057 39 I HN 0.186 nan 8.210 nan 0.000 0.413 40 A N 0.126 122.965 122.820 0.031 0.000 1.902 40 A HA -0.244 4.071 4.320 -0.008 0.000 0.217 40 A C 2.170 179.729 177.584 -0.042 0.000 1.181 40 A CA 1.509 53.527 52.037 -0.032 0.000 0.623 40 A CB -1.071 17.877 19.000 -0.087 0.000 0.818 40 A HN 0.403 nan 8.150 nan 0.000 0.443 41 Y N -0.115 120.183 120.300 -0.004 0.000 2.165 41 Y HA -0.157 4.387 4.550 -0.009 0.000 0.286 41 Y C 2.879 178.779 175.900 0.000 0.000 1.155 41 Y CA 1.215 59.314 58.100 -0.001 0.000 1.164 41 Y CB -0.298 38.161 38.460 -0.001 0.000 0.978 41 Y HN 0.343 nan 8.280 nan 0.000 0.513 42 A N -0.440 122.472 122.820 0.154 0.000 2.070 42 A HA -0.102 4.213 4.320 -0.008 0.000 0.220 42 A C 1.880 179.498 177.584 0.056 0.000 1.159 42 A CA 1.214 53.305 52.037 0.090 0.000 0.656 42 A CB -0.827 18.212 19.000 0.065 0.000 0.800 42 A HN 0.505 nan 8.150 nan 0.000 0.453 43 L N -1.401 119.845 121.223 0.037 0.000 2.592 43 L HA 0.254 4.589 4.340 -0.008 0.000 0.227 43 L C 1.479 178.354 176.870 0.008 0.000 1.127 43 L CA 0.491 55.340 54.840 0.015 0.000 0.884 43 L CB 0.013 42.071 42.059 -0.001 0.000 1.065 43 L HN 0.542 nan 8.230 nan 0.000 0.457 44 G N -0.067 108.742 108.800 0.015 0.000 2.131 44 G HA2 -0.277 3.678 3.960 -0.008 0.000 0.223 44 G HA3 -0.277 3.678 3.960 -0.008 0.000 0.223 44 G C 0.705 175.586 174.900 -0.031 0.000 0.990 44 G CA 0.188 45.293 45.100 0.009 0.000 0.671 44 G HN 0.401 nan 8.290 nan 0.000 0.521 45 A N 0.269 123.036 122.820 -0.087 0.000 2.307 45 A HA 0.595 4.910 4.320 -0.008 0.000 0.218 45 A C 2.434 179.870 177.584 -0.246 0.000 1.228 45 A CA 1.392 53.344 52.037 -0.140 0.000 0.857 45 A CB -0.460 18.453 19.000 -0.145 0.000 0.897 45 A HN 1.555 nan 8.150 nan 0.000 0.495 46 G N 0.668 109.302 108.800 -0.277 0.000 2.513 46 G HA2 -0.345 3.610 3.960 -0.008 0.000 0.219 46 G HA3 -0.345 3.610 3.960 -0.008 0.000 0.219 46 G C 1.054 175.863 174.900 -0.152 0.000 1.160 46 G CA 1.402 46.290 45.100 -0.352 0.000 0.767 46 G HN 0.462 nan 8.290 nan 0.000 0.571 47 D N 0.319 120.682 120.400 -0.063 0.000 2.265 47 D HA -0.020 4.616 4.640 -0.008 0.000 0.208 47 D C 2.330 178.602 176.300 -0.046 0.000 0.977 47 D CA 0.781 54.764 54.000 -0.028 0.000 0.871 47 D CB -0.031 40.762 40.800 -0.012 0.000 0.925 47 D HN 0.535 nan 8.370 nan 0.000 0.485 48 E N -0.666 119.486 120.200 -0.081 0.000 2.481 48 E HA 0.154 4.499 4.350 -0.008 0.000 0.198 48 E C 0.213 176.761 176.600 -0.087 0.000 1.027 48 E CA -0.176 56.183 56.400 -0.069 0.000 0.900 48 E CB 0.884 30.548 29.700 -0.059 0.000 0.993 48 E HN 0.267 nan 8.360 nan 0.000 0.482 49 I N 2.259 122.745 120.570 -0.139 0.000 2.396 49 I HA -0.030 4.135 4.170 -0.008 0.000 0.289 49 I C 1.295 177.382 176.117 -0.051 0.000 1.056 49 I CA -0.180 61.042 61.300 -0.131 0.000 1.365 49 I CB 1.242 39.082 38.000 -0.267 0.000 1.407 49 I HN -0.059 nan 8.210 nan 0.000 0.509 50 V N 3.085 122.982 119.914 -0.029 0.000 3.621 50 V HA 0.624 4.739 4.120 -0.008 0.000 0.263 50 V C 0.619 176.715 176.094 0.003 0.000 1.272 50 V CA 0.494 62.789 62.300 -0.008 0.000 1.080 50 V CB 0.003 31.820 31.823 -0.010 0.000 0.816 50 V HN 0.754 nan 8.190 nan 0.000 0.451 51 A N 0.913 123.735 122.820 0.003 0.000 2.586 51 A HA 0.936 5.251 4.320 -0.008 0.000 0.290 51 A C -0.901 176.690 177.584 0.013 0.000 1.086 51 A CA -0.616 51.426 52.037 0.008 0.000 0.665 51 A CB 1.640 20.639 19.000 -0.002 0.000 1.279 51 A HN 0.728 nan 8.150 nan 0.000 0.423 52 R N 0.187 120.693 120.500 0.011 0.000 2.795 52 R HA 0.700 5.035 4.340 -0.008 0.000 0.268 52 R C -1.102 175.190 176.300 -0.012 0.000 1.041 52 R CA -0.340 55.768 56.100 0.013 0.000 0.927 52 R CB 0.236 30.562 30.300 0.044 0.000 1.235 52 R HN 0.746 nan 8.270 nan 0.000 0.463 53 D N -0.420 119.973 120.400 -0.013 0.000 2.432 53 D HA 0.162 4.797 4.640 -0.008 0.000 0.258 53 D C -0.104 176.152 176.300 -0.073 0.000 1.146 53 D CA -0.612 53.363 54.000 -0.042 0.000 1.015 53 D CB 1.122 41.915 40.800 -0.011 0.000 1.107 53 D HN 0.443 nan 8.370 nan 0.000 0.529 54 S N -0.733 114.873 115.700 -0.158 0.000 2.442 54 S HA -0.158 4.307 4.470 -0.008 0.000 0.236 54 S C 1.842 176.415 174.600 -0.044 0.000 1.007 54 S CA 1.558 59.638 58.200 -0.199 0.000 0.965 54 S CB -0.607 62.241 63.200 -0.587 0.000 0.773 54 S HN 0.799 nan 8.310 nan 0.000 0.504 55 T N -0.683 113.881 114.554 0.016 0.000 3.160 55 T HA 0.136 4.481 4.350 -0.008 0.000 0.257 55 T C 0.541 175.257 174.700 0.027 0.000 1.147 55 T CA 0.042 62.171 62.100 0.048 0.000 1.064 55 T CB -0.150 68.761 68.868 0.071 0.000 0.949 55 T HN 0.071 nan 8.240 nan 0.000 0.526 56 S N 2.249 117.956 115.700 0.013 0.000 2.434 56 S HA 0.360 4.825 4.470 -0.008 0.000 0.318 56 S C 0.305 174.906 174.600 0.000 0.000 1.062 56 S CA -0.752 57.459 58.200 0.018 0.000 1.116 56 S CB 1.019 64.240 63.200 0.034 0.000 0.977 56 S HN 0.339 nan 8.310 nan 0.000 0.480 57 Q N 1.286 121.081 119.800 -0.009 0.000 2.127 57 Q HA 0.268 4.603 4.340 -0.008 0.000 0.222 57 Q C -0.349 175.618 176.000 -0.055 0.000 0.794 57 Q CA 0.059 55.844 55.803 -0.028 0.000 1.010 57 Q CB 0.768 29.495 28.738 -0.019 0.000 1.170 57 Q HN 0.530 nan 8.270 nan 0.000 0.479 58 Q N 0.865 120.629 119.800 -0.060 0.000 2.372 58 Q HA 0.495 4.830 4.340 -0.008 0.000 0.273 58 Q C -2.410 173.493 176.000 -0.161 0.000 1.078 58 Q CA -1.884 53.861 55.803 -0.097 0.000 0.806 58 Q CB 2.454 31.161 28.738 -0.052 0.000 1.332 58 Q HN -0.033 nan 8.270 nan 0.000 0.435 59 P HA 0.109 nan 4.420 nan 0.000 0.282 59 P C 0.388 177.530 177.300 -0.263 0.000 1.286 59 P CA -0.056 62.889 63.100 -0.259 0.000 0.777 59 P CB 0.790 32.310 31.700 -0.301 0.000 1.184 60 Q N -0.463 119.230 119.800 -0.179 0.000 2.181 60 Q HA -0.176 4.159 4.340 -0.008 0.000 0.205 60 Q C 2.071 177.982 176.000 -0.147 0.000 0.980 60 Q CA 1.863 57.588 55.803 -0.130 0.000 0.862 60 Q CB -0.700 27.988 28.738 -0.083 0.000 0.905 60 Q HN 0.500 nan 8.270 nan 0.000 0.429 61 A N 1.259 123.952 122.820 -0.213 0.000 1.948 61 A HA -0.206 4.109 4.320 -0.008 0.000 0.220 61 A C 2.314 179.820 177.584 -0.130 0.000 1.177 61 A CA 1.655 53.593 52.037 -0.166 0.000 0.636 61 A CB -0.791 18.100 19.000 -0.180 0.000 0.815 61 A HN 0.427 nan 8.150 nan 0.000 0.449 62 A N -0.800 121.865 122.820 -0.258 0.000 2.024 62 A HA -0.219 4.096 4.320 -0.008 0.000 0.220 62 A C 2.025 179.598 177.584 -0.018 0.000 1.164 62 A CA 1.631 53.631 52.037 -0.061 0.000 0.643 62 A CB -0.517 18.440 19.000 -0.072 0.000 0.806 62 A HN 0.694 nan 8.150 nan 0.000 0.451 63 Q N -0.533 119.236 119.800 -0.051 0.000 2.291 63 Q HA -0.089 4.246 4.340 -0.008 0.000 0.205 63 Q C 1.499 177.489 176.000 -0.017 0.000 0.970 63 Q CA 1.274 57.057 55.803 -0.032 0.000 0.876 63 Q CB -0.085 28.630 28.738 -0.039 0.000 0.935 63 Q HN 0.657 nan 8.270 nan 0.000 0.455 64 K N -0.086 120.308 120.400 -0.009 0.000 2.426 64 K HA 0.106 4.421 4.320 -0.008 0.000 0.193 64 K C 0.231 176.838 176.600 0.012 0.000 1.028 64 K CA 0.083 56.371 56.287 0.001 0.000 1.047 64 K CB 0.331 32.834 32.500 0.004 0.000 0.821 64 K HN 0.119 nan 8.250 nan 0.000 0.513 65 L N 2.206 123.444 121.223 0.024 0.000 2.418 65 L HA 0.220 4.555 4.340 -0.008 0.000 0.265 65 L C -2.170 174.704 176.870 0.008 0.000 1.143 65 L CA -2.400 52.458 54.840 0.029 0.000 0.809 65 L CB 0.138 42.231 42.059 0.057 0.000 1.124 65 L HN -0.192 nan 8.230 nan 0.000 0.456 66 P HA -0.032 nan 4.420 nan 0.000 0.267 66 P C -1.148 176.140 177.300 -0.019 0.000 1.200 66 P CA -0.011 63.083 63.100 -0.009 0.000 0.772 66 P CB 0.406 32.102 31.700 -0.007 0.000 0.855 67 D N 1.778 122.155 120.400 -0.038 0.000 2.349 67 D HA 0.098 4.733 4.640 -0.008 0.000 0.232 67 D C 0.800 177.058 176.300 -0.068 0.000 1.071 67 D CA -0.622 53.339 54.000 -0.065 0.000 0.832 67 D CB 1.158 41.898 40.800 -0.100 0.000 1.086 67 D HN 0.103 nan 8.370 nan 0.000 0.504 68 V N 1.909 121.788 119.914 -0.059 0.000 3.541 68 V HA 0.528 4.644 4.120 -0.008 0.000 0.267 68 V C 0.964 177.028 176.094 -0.051 0.000 1.213 68 V CA 0.815 63.090 62.300 -0.042 0.000 1.149 68 V CB -0.901 30.909 31.823 -0.021 0.000 0.822 68 V HN 0.766 nan 8.190 nan 0.000 0.462 69 G N -1.166 107.569 108.800 -0.108 0.000 2.347 69 G HA2 0.067 4.022 3.960 -0.008 0.000 0.477 69 G HA3 0.067 4.022 3.960 -0.008 0.000 0.477 69 G C -1.130 173.675 174.900 -0.158 0.000 1.349 69 G CA -0.656 44.374 45.100 -0.117 0.000 1.000 69 G HN 0.254 nan 8.290 nan 0.000 0.605 70 Y N 0.331 120.641 120.300 0.016 0.000 2.336 70 Y HA 0.418 4.964 4.550 -0.008 0.000 0.331 70 Y C 2.207 178.119 175.900 0.020 0.000 1.211 70 Y CA 0.460 58.572 58.100 0.019 0.000 1.346 70 Y CB 1.348 39.821 38.460 0.021 0.000 1.271 70 Y HN 0.703 nan 8.280 nan 0.000 0.538 71 M N 1.886 121.589 119.600 0.171 0.000 2.144 71 M HA -0.226 4.249 4.480 -0.008 0.000 0.260 71 M C 1.184 177.543 176.300 0.099 0.000 1.067 71 M CA 2.044 57.406 55.300 0.104 0.000 1.095 71 M CB -0.009 32.645 32.600 0.090 0.000 1.365 71 M HN 0.684 nan 8.290 nan 0.000 0.406 72 R N -0.473 120.097 120.500 0.118 0.000 2.334 72 R HA 0.091 4.426 4.340 -0.008 0.000 0.216 72 R C 0.312 176.656 176.300 0.074 0.000 0.905 72 R CA 0.861 57.009 56.100 0.080 0.000 1.064 72 R CB 0.219 30.558 30.300 0.066 0.000 1.046 72 R HN 0.457 nan 8.270 nan 0.000 0.508 73 T N -2.219 112.398 114.554 0.105 0.000 3.741 73 T HA 0.351 4.696 4.350 -0.008 0.000 0.242 73 T C 0.084 174.840 174.700 0.093 0.000 1.042 73 T CA -0.520 61.634 62.100 0.090 0.000 1.278 73 T CB -0.107 68.816 68.868 0.091 0.000 0.994 73 T HN -0.090 nan 8.240 nan 0.000 0.594 74 L N 2.405 123.670 121.223 0.069 0.000 2.464 74 L HA 0.519 4.854 4.340 -0.008 0.000 0.264 74 L C 0.460 177.354 176.870 0.039 0.000 1.199 74 L CA -0.576 54.295 54.840 0.052 0.000 0.818 74 L CB 0.350 42.432 42.059 0.038 0.000 1.102 74 L HN 0.684 nan 8.230 nan 0.000 0.473 75 N N -0.124 118.594 118.700 0.030 0.000 2.229 75 N HA 0.515 5.250 4.740 -0.008 0.000 0.298 75 N C -0.026 175.493 175.510 0.016 0.000 1.114 75 N CA -0.385 52.679 53.050 0.023 0.000 0.776 75 N CB 1.815 40.316 38.487 0.023 0.000 1.501 75 N HN 0.510 nan 8.380 nan 0.000 0.474 76 A N 1.015 123.843 122.820 0.013 0.000 1.902 76 A HA -0.130 4.185 4.320 -0.008 0.000 0.217 76 A C 1.667 179.256 177.584 0.007 0.000 1.181 76 A CA 1.430 53.472 52.037 0.009 0.000 0.623 76 A CB -0.855 18.149 19.000 0.008 0.000 0.818 76 A HN 0.822 nan 8.150 nan 0.000 0.443 77 E N -0.185 120.019 120.200 0.007 0.000 2.118 77 E HA -0.081 4.264 4.350 -0.008 0.000 0.195 77 E C 2.070 178.672 176.600 0.004 0.000 0.992 77 E CA 1.231 57.634 56.400 0.006 0.000 0.804 77 E CB -0.618 29.085 29.700 0.006 0.000 0.741 77 E HN 0.565 nan 8.360 nan 0.000 0.458 78 G N 0.199 109.002 108.800 0.005 0.000 2.432 78 G HA2 -0.219 3.736 3.960 -0.008 0.000 0.219 78 G HA3 -0.219 3.736 3.960 -0.008 0.000 0.219 78 G C 1.598 176.497 174.900 -0.002 0.000 1.135 78 G CA 0.742 45.843 45.100 0.001 0.000 0.767 78 G HN 0.188 nan 8.290 nan 0.000 0.550 79 I N 0.049 120.619 120.570 0.001 0.000 2.277 79 I HA 0.021 4.186 4.170 -0.008 0.000 0.243 79 I C 2.556 178.672 176.117 -0.001 0.000 1.094 79 I CA 0.414 61.713 61.300 -0.001 0.000 1.393 79 I CB -0.121 37.880 38.000 0.001 0.000 1.078 79 I HN 0.071 nan 8.210 nan 0.000 0.417 80 L N 0.653 121.876 121.223 0.001 0.000 2.191 80 L HA -0.166 4.169 4.340 -0.008 0.000 0.212 80 L C 2.731 179.600 176.870 -0.000 0.000 1.103 80 L CA 0.985 55.826 54.840 0.000 0.000 0.769 80 L CB -0.706 41.354 42.059 0.002 0.000 0.908 80 L HN 0.242 nan 8.230 nan 0.000 0.438 81 A N -0.428 122.392 122.820 -0.000 0.000 2.070 81 A HA -0.170 4.145 4.320 -0.008 0.000 0.220 81 A C 2.096 179.679 177.584 -0.002 0.000 1.159 81 A CA 1.301 53.337 52.037 -0.001 0.000 0.656 81 A CB -0.265 18.735 19.000 -0.001 0.000 0.800 81 A HN 0.312 nan 8.150 nan 0.000 0.453 82 M N -0.799 118.799 119.600 -0.003 0.000 2.561 82 M HA 0.106 4.581 4.480 -0.008 0.000 0.238 82 M C 0.041 176.339 176.300 -0.004 0.000 1.131 82 M CA 0.301 55.599 55.300 -0.003 0.000 1.046 82 M CB -0.965 31.632 32.600 -0.005 0.000 1.532 82 M HN 0.388 nan 8.290 nan 0.000 0.497 83 K N 0.327 120.725 120.400 -0.003 0.000 3.278 83 K HA -0.153 4.162 4.320 -0.008 0.000 0.270 83 K C -2.428 174.169 176.600 -0.004 0.000 0.955 83 K CA -0.043 56.243 56.287 -0.003 0.000 0.723 83 K CB -1.702 30.797 32.500 -0.002 0.000 1.382 83 K HN 0.284 nan 8.250 nan 0.000 0.461 84 P HA 0.002 nan 4.420 nan 0.000 0.274 84 P C 0.898 178.195 177.300 -0.005 0.000 1.231 84 P CA -0.023 63.073 63.100 -0.006 0.000 0.790 84 P CB 0.919 32.615 31.700 -0.007 0.000 0.951 85 T N -1.918 112.633 114.554 -0.005 0.000 3.040 85 T HA 0.246 4.591 4.350 -0.008 0.000 0.252 85 T C 0.767 175.465 174.700 -0.002 0.000 1.064 85 T CA 0.271 62.369 62.100 -0.002 0.000 1.110 85 T CB 0.022 68.890 68.868 -0.000 0.000 0.921 85 T HN 0.425 nan 8.240 nan 0.000 0.480 86 M N 1.199 120.795 119.600 -0.007 0.000 2.386 86 M HA 0.637 5.113 4.480 -0.008 0.000 0.293 86 M C -2.364 173.928 176.300 -0.014 0.000 1.120 86 M CA -1.366 53.928 55.300 -0.010 0.000 0.909 86 M CB 2.556 35.148 32.600 -0.013 0.000 1.661 86 M HN 0.149 nan 8.290 nan 0.000 0.452 87 L N 6.002 127.218 121.223 -0.013 0.000 2.316 87 L HA 0.552 4.887 4.340 -0.008 0.000 0.280 87 L C -1.921 174.940 176.870 -0.015 0.000 1.006 87 L CA -0.193 54.640 54.840 -0.012 0.000 0.836 87 L CB 1.386 43.441 42.059 -0.006 0.000 1.221 87 L HN 0.761 nan 8.230 nan 0.000 0.418 88 L N 6.236 127.448 121.223 -0.018 0.000 2.268 88 L HA 0.551 4.886 4.340 -0.008 0.000 0.289 88 L C -0.586 176.278 176.870 -0.010 0.000 1.064 88 L CA -0.526 54.302 54.840 -0.020 0.000 0.824 88 L CB 1.456 43.498 42.059 -0.028 0.000 1.202 88 L HN 0.488 nan 8.230 nan 0.000 0.433 89 V N 3.375 123.285 119.914 -0.007 0.000 2.577 89 V HA 0.347 4.462 4.120 -0.008 0.000 0.303 89 V C 0.102 176.198 176.094 0.003 0.000 1.042 89 V CA -0.377 61.923 62.300 0.002 0.000 0.872 89 V CB 2.331 34.156 31.823 0.004 0.000 0.998 89 V HN 0.749 nan 8.190 nan 0.000 0.423 90 S N 3.899 119.605 115.700 0.011 0.000 2.558 90 S HA 0.067 4.532 4.470 -0.008 0.000 0.288 90 S C 1.159 175.765 174.600 0.012 0.000 1.318 90 S CA 0.620 58.827 58.200 0.012 0.000 1.056 90 S CB 0.557 63.772 63.200 0.024 0.000 0.853 90 S HN 0.907 nan 8.310 nan 0.000 0.505 91 E N 3.032 123.236 120.200 0.006 0.000 2.331 91 E HA -0.130 4.215 4.350 -0.008 0.000 0.199 91 E C 1.331 177.940 176.600 0.014 0.000 1.008 91 E CA 0.870 57.273 56.400 0.005 0.000 0.843 91 E CB -0.173 29.525 29.700 -0.003 0.000 0.761 91 E HN 0.671 nan 8.360 nan 0.000 0.507 92 L N 0.535 121.771 121.223 0.022 0.000 2.552 92 L HA 0.079 4.414 4.340 -0.008 0.000 0.227 92 L C 1.137 178.031 176.870 0.038 0.000 1.146 92 L CA -0.516 54.344 54.840 0.033 0.000 0.858 92 L CB -0.316 41.769 42.059 0.044 0.000 0.969 92 L HN -0.015 nan 8.230 nan 0.000 0.451 93 A N 0.659 123.499 122.820 0.034 0.000 2.445 93 A HA 0.364 4.679 4.320 -0.008 0.000 0.242 93 A C -0.015 177.590 177.584 0.035 0.000 1.075 93 A CA 0.318 52.378 52.037 0.037 0.000 0.777 93 A CB 0.315 19.334 19.000 0.031 0.000 1.013 93 A HN 0.384 nan 8.150 nan 0.000 0.493 94 Q N 1.041 120.865 119.800 0.040 0.000 2.456 94 Q HA 0.474 4.809 4.340 -0.008 0.000 0.284 94 Q C -2.845 173.177 176.000 0.037 0.000 1.061 94 Q CA -2.010 53.814 55.803 0.035 0.000 0.799 94 Q CB 2.523 31.282 28.738 0.035 0.000 1.445 94 Q HN 0.510 nan 8.270 nan 0.000 0.411 95 P HA 0.011 nan 4.420 nan 0.000 0.277 95 P C 0.338 177.650 177.300 0.019 0.000 1.240 95 P CA -0.207 62.906 63.100 0.023 0.000 0.798 95 P CB 1.005 32.717 31.700 0.019 0.000 0.979 96 S N 2.074 117.784 115.700 0.017 0.000 2.400 96 S HA -0.201 4.264 4.470 -0.008 0.000 0.232 96 S C 1.775 176.381 174.600 0.011 0.000 1.025 96 S CA 1.094 59.302 58.200 0.013 0.000 0.993 96 S CB -1.395 61.812 63.200 0.011 0.000 0.808 96 S HN 0.351 nan 8.310 nan 0.000 0.478 97 L N 1.937 123.167 121.223 0.011 0.000 2.081 97 L HA -0.021 4.314 4.340 -0.008 0.000 0.212 97 L C 2.412 179.288 176.870 0.010 0.000 1.080 97 L CA 1.424 56.270 54.840 0.009 0.000 0.754 97 L CB -0.829 41.235 42.059 0.009 0.000 0.893 97 L HN 0.252 nan 8.230 nan 0.000 0.433 98 V N -0.427 119.495 119.914 0.012 0.000 2.407 98 V HA -0.299 3.816 4.120 -0.008 0.000 0.248 98 V C 2.545 178.645 176.094 0.010 0.000 1.055 98 V CA 1.860 64.168 62.300 0.012 0.000 1.049 98 V CB -0.523 31.309 31.823 0.016 0.000 0.662 98 V HN 0.453 nan 8.190 nan 0.000 0.455 99 L N -0.481 120.748 121.223 0.010 0.000 2.046 99 L HA -0.161 4.174 4.340 -0.008 0.000 0.208 99 L C 2.601 179.473 176.870 0.005 0.000 1.077 99 L CA 1.937 56.781 54.840 0.007 0.000 0.747 99 L CB -1.203 40.860 42.059 0.006 0.000 0.896 99 L HN 0.355 nan 8.230 nan 0.000 0.432 100 T N -0.776 113.781 114.554 0.005 0.000 2.746 100 T HA -0.222 4.123 4.350 -0.008 0.000 0.267 100 T C 1.932 176.635 174.700 0.004 0.000 1.039 100 T CA 1.302 63.405 62.100 0.004 0.000 1.142 100 T CB -0.160 68.711 68.868 0.004 0.000 0.866 100 T HN 0.373 nan 8.240 nan 0.000 0.444 101 Q N 0.036 119.839 119.800 0.005 0.000 2.084 101 Q HA -0.040 4.295 4.340 -0.008 0.000 0.202 101 Q C 2.353 178.356 176.000 0.004 0.000 0.978 101 Q CA 1.039 56.845 55.803 0.005 0.000 0.844 101 Q CB -0.199 28.543 28.738 0.006 0.000 0.898 101 Q HN 0.405 nan 8.270 nan 0.000 0.426 102 I N 0.632 121.204 120.570 0.004 0.000 2.226 102 I HA -0.222 3.943 4.170 -0.008 0.000 0.245 102 I C 2.332 178.450 176.117 0.002 0.000 1.100 102 I CA 1.295 62.596 61.300 0.003 0.000 1.374 102 I CB -1.449 36.552 38.000 0.003 0.000 1.057 102 I HN 0.143 nan 8.210 nan 0.000 0.413 103 A N 0.295 123.116 122.820 0.002 0.000 1.933 103 A HA -0.160 4.155 4.320 -0.008 0.000 0.218 103 A C 2.517 180.102 177.584 0.001 0.000 1.175 103 A CA 1.939 53.977 52.037 0.001 0.000 0.628 103 A CB -0.712 18.288 19.000 0.001 0.000 0.814 103 A HN 0.416 nan 8.150 nan 0.000 0.444 104 S N 0.193 115.894 115.700 0.002 0.000 2.474 104 S HA -0.089 4.377 4.470 -0.008 0.000 0.235 104 S C 1.957 176.558 174.600 0.002 0.000 0.997 104 S CA 1.269 59.470 58.200 0.002 0.000 0.949 104 S CB -0.281 62.920 63.200 0.002 0.000 0.766 104 S HN 0.860 nan 8.310 nan 0.000 0.517 105 S N 0.315 116.016 115.700 0.002 0.000 2.631 105 S HA 0.364 4.829 4.470 -0.008 0.000 0.217 105 S C 1.393 175.994 174.600 0.001 0.000 0.958 105 S CA 0.619 58.820 58.200 0.002 0.000 0.920 105 S CB -0.062 63.139 63.200 0.002 0.000 0.776 105 S HN 0.669 nan 8.310 nan 0.000 0.517 106 G N 0.062 108.863 108.800 0.001 0.000 2.175 106 G HA2 -0.234 3.721 3.960 -0.008 0.000 0.244 106 G HA3 -0.234 3.721 3.960 -0.008 0.000 0.244 106 G C 0.038 174.939 174.900 0.002 0.000 0.982 106 G CA -0.059 45.041 45.100 0.002 0.000 0.641 106 G HN 0.666 nan 8.290 nan 0.000 0.527 107 V N 1.344 121.258 119.914 0.001 0.000 2.614 107 V HA 0.370 4.485 4.120 -0.008 0.000 0.291 107 V C 0.851 176.945 176.094 -0.000 0.000 1.049 107 V CA -0.219 62.081 62.300 0.000 0.000 1.038 107 V CB 1.519 33.341 31.823 -0.001 0.000 0.980 107 V HN 0.436 nan 8.190 nan 0.000 0.481 108 N N 4.548 123.248 118.700 -0.000 0.000 2.399 108 N HA 0.102 4.837 4.740 -0.008 0.000 0.259 108 N C -0.745 174.761 175.510 -0.006 0.000 1.160 108 N CA 0.031 53.080 53.050 -0.002 0.000 0.946 108 N CB 0.703 39.191 38.487 0.002 0.000 1.156 108 N HN 0.393 nan 8.380 nan 0.000 0.489 109 V N 4.452 124.363 119.914 -0.006 0.000 2.364 109 V HA 0.247 4.362 4.120 -0.008 0.000 0.272 109 V C 0.001 176.087 176.094 -0.012 0.000 1.036 109 V CA -0.734 61.561 62.300 -0.008 0.000 0.880 109 V CB 1.167 32.987 31.823 -0.004 0.000 0.991 109 V HN 0.340 nan 8.190 nan 0.000 0.460 110 V N 4.576 124.480 119.914 -0.017 0.000 2.334 110 V HA 0.309 4.424 4.120 -0.008 0.000 0.281 110 V C 0.465 176.548 176.094 -0.019 0.000 1.016 110 V CA -0.360 61.926 62.300 -0.023 0.000 0.832 110 V CB 1.665 33.467 31.823 -0.035 0.000 0.999 110 V HN 0.898 nan 8.190 nan 0.000 0.439 111 T N 4.906 119.450 114.554 -0.017 0.000 2.832 111 T HA 0.448 4.793 4.350 -0.008 0.000 0.296 111 T C -0.028 174.661 174.700 -0.018 0.000 0.968 111 T CA -0.157 61.935 62.100 -0.013 0.000 1.107 111 T CB 1.342 70.204 68.868 -0.010 0.000 0.916 111 T HN 0.358 nan 8.240 nan 0.000 0.517 112 V N 6.756 126.661 119.914 -0.015 0.000 2.435 112 V HA 0.335 4.450 4.120 -0.008 0.000 0.290 112 V C -2.138 173.946 176.094 -0.017 0.000 1.030 112 V CA -2.390 59.899 62.300 -0.019 0.000 0.881 112 V CB 1.359 33.172 31.823 -0.017 0.000 0.983 112 V HN 0.693 nan 8.190 nan 0.000 0.445 113 P HA 0.113 nan 4.420 nan 0.000 0.266 113 P C 0.680 177.964 177.300 -0.027 0.000 1.193 113 P CA 0.372 63.456 63.100 -0.028 0.000 0.770 113 P CB 0.637 32.315 31.700 -0.037 0.000 0.836 114 G N 1.005 109.787 108.800 -0.030 0.000 3.596 114 G HA2 0.041 3.996 3.960 -0.008 0.000 0.274 114 G HA3 0.041 3.996 3.960 -0.008 0.000 0.274 114 G C 0.040 174.903 174.900 -0.061 0.000 1.007 114 G CA 0.017 45.102 45.100 -0.026 0.000 0.825 114 G HN 0.374 nan 8.290 nan 0.000 0.508 115 Q N 1.356 121.100 119.800 -0.093 0.000 2.330 115 Q HA 0.308 4.643 4.340 -0.008 0.000 0.279 115 Q C 0.695 176.519 176.000 -0.293 0.000 1.024 115 Q CA 0.492 56.202 55.803 -0.154 0.000 0.900 115 Q CB 0.803 29.458 28.738 -0.138 0.000 1.221 115 Q HN 0.220 nan 8.270 nan 0.000 0.396 116 T N -0.731 113.581 114.554 -0.404 0.000 3.598 116 T HA 0.456 4.801 4.350 -0.008 0.000 0.343 116 T C -0.241 173.716 174.700 -1.238 0.000 1.697 116 T CA -0.625 60.949 62.100 -0.877 0.000 1.247 116 T CB -0.504 68.107 68.868 -0.429 0.000 1.210 116 T HN 0.568 nan 8.240 nan 0.000 0.820 117 T N -1.056 112.835 114.554 -1.104 0.000 2.900 117 T HA 0.553 4.898 4.350 -0.008 0.000 0.303 117 T C -2.578 171.992 174.700 -0.217 0.000 1.142 117 T CA -1.909 59.840 62.100 -0.585 0.000 1.007 117 T CB 1.976 70.698 68.868 -0.244 0.000 1.156 117 T HN -0.151 nan 8.240 nan 0.000 0.490 118 P HA -0.040 nan 4.420 nan 0.000 0.218 118 P C 1.053 178.496 177.300 0.238 0.000 1.148 118 P CA 1.040 64.335 63.100 0.326 0.000 0.822 118 P CB 0.071 31.924 31.700 0.255 0.000 0.784 119 E N -0.890 119.374 120.200 0.106 0.000 2.204 119 E HA -0.139 4.207 4.350 -0.008 0.000 0.195 119 E C 2.136 178.753 176.600 0.028 0.000 0.990 119 E CA 1.188 57.632 56.400 0.074 0.000 0.821 119 E CB -0.987 28.726 29.700 0.023 0.000 0.750 119 E HN 0.134 nan 8.360 nan 0.000 0.477 120 S N -0.384 115.304 115.700 -0.021 0.000 2.402 120 S HA -0.110 4.355 4.470 -0.008 0.000 0.229 120 S C 1.943 176.504 174.600 -0.064 0.000 1.021 120 S CA 0.784 58.947 58.200 -0.061 0.000 0.974 120 S CB -0.136 62.987 63.200 -0.129 0.000 0.800 120 S HN 0.118 nan 8.310 nan 0.000 0.484 121 V N 2.197 122.065 119.914 -0.075 0.000 2.332 121 V HA -0.193 3.922 4.120 -0.008 0.000 0.248 121 V C 2.862 178.778 176.094 -0.296 0.000 1.055 121 V CA 1.859 64.007 62.300 -0.254 0.000 1.038 121 V CB -1.399 30.058 31.823 -0.610 0.000 0.651 121 V HN 0.609 nan 8.190 nan 0.000 0.450 122 A N -0.446 122.241 122.820 -0.221 0.000 1.933 122 A HA -0.193 4.122 4.320 -0.008 0.000 0.218 122 A C 2.192 179.735 177.584 -0.069 0.000 1.175 122 A CA 1.929 53.900 52.037 -0.110 0.000 0.628 122 A CB -0.421 18.587 19.000 0.014 0.000 0.814 122 A HN 0.427 nan 8.150 nan 0.000 0.444 123 M N -0.069 119.497 119.600 -0.056 0.000 2.229 123 M HA -0.080 4.395 4.480 -0.008 0.000 0.264 123 M C 1.801 178.070 176.300 -0.052 0.000 1.063 123 M CA 1.378 56.651 55.300 -0.044 0.000 1.114 123 M CB -1.198 31.379 32.600 -0.038 0.000 1.387 123 M HN 0.412 nan 8.290 nan 0.000 0.420 124 K N 0.427 120.787 120.400 -0.067 0.000 2.025 124 K HA -0.039 4.276 4.320 -0.008 0.000 0.207 124 K C 2.035 178.599 176.600 -0.059 0.000 1.049 124 K CA 1.134 57.386 56.287 -0.058 0.000 0.933 124 K CB -0.258 32.206 32.500 -0.060 0.000 0.714 124 K HN 0.256 nan 8.250 nan 0.000 0.438 125 I N 1.935 122.458 120.570 -0.079 0.000 2.163 125 I HA -0.335 3.830 4.170 -0.008 0.000 0.243 125 I C 2.520 178.610 176.117 -0.045 0.000 1.085 125 I CA 1.101 62.364 61.300 -0.062 0.000 1.347 125 I CB -0.483 37.475 38.000 -0.070 0.000 1.044 125 I HN 0.328 nan 8.210 nan 0.000 0.408 126 N N 1.406 120.081 118.700 -0.042 0.000 2.069 126 N HA -0.224 4.511 4.740 -0.008 0.000 0.191 126 N C 1.943 177.428 175.510 -0.041 0.000 1.031 126 N CA 1.861 54.891 53.050 -0.034 0.000 0.852 126 N CB 0.052 38.523 38.487 -0.027 0.000 1.018 126 N HN 0.370 nan 8.380 nan 0.000 0.423 127 A N 0.809 123.604 122.820 -0.043 0.000 1.902 127 A HA -0.051 4.264 4.320 -0.008 0.000 0.217 127 A C 2.536 180.086 177.584 -0.056 0.000 1.181 127 A CA 1.408 53.417 52.037 -0.046 0.000 0.623 127 A CB -0.748 18.228 19.000 -0.040 0.000 0.818 127 A HN 0.212 nan 8.150 nan 0.000 0.443 128 V N -0.168 119.716 119.914 -0.051 0.000 2.358 128 V HA -0.198 3.917 4.120 -0.008 0.000 0.246 128 V C 3.052 179.107 176.094 -0.066 0.000 1.047 128 V CA 1.801 64.068 62.300 -0.054 0.000 1.035 128 V CB -1.265 30.534 31.823 -0.041 0.000 0.658 128 V HN 0.603 nan 8.190 nan 0.000 0.452 129 A N -0.119 122.669 122.820 -0.054 0.000 1.908 129 A HA -0.244 4.071 4.320 -0.008 0.000 0.218 129 A C 2.402 179.936 177.584 -0.083 0.000 1.181 129 A CA 2.609 54.615 52.037 -0.051 0.000 0.627 129 A CB -1.017 17.965 19.000 -0.031 0.000 0.818 129 A HN 0.500 nan 8.150 nan 0.000 0.445 130 T N 0.217 114.716 114.554 -0.091 0.000 2.746 130 T HA -0.018 4.327 4.350 -0.008 0.000 0.267 130 T C 2.209 176.754 174.700 -0.258 0.000 1.039 130 T CA 1.585 63.606 62.100 -0.130 0.000 1.142 130 T CB -0.440 68.374 68.868 -0.091 0.000 0.866 130 T HN 0.607 nan 8.240 nan 0.000 0.444 131 A N 1.049 123.743 122.820 -0.209 0.000 1.972 131 A HA 0.075 4.390 4.320 -0.008 0.000 0.219 131 A C 2.087 179.475 177.584 -0.326 0.000 1.169 131 A CA 1.080 52.967 52.037 -0.251 0.000 0.635 131 A CB -0.653 18.268 19.000 -0.131 0.000 0.810 131 A HN 0.509 nan 8.150 nan 0.000 0.446 132 L N -1.243 119.852 121.223 -0.213 0.000 2.591 132 L HA 0.066 4.402 4.340 -0.008 0.000 0.228 132 L C 0.011 176.869 176.870 -0.021 0.000 1.133 132 L CA -0.064 54.718 54.840 -0.097 0.000 0.880 132 L CB -0.528 41.502 42.059 -0.048 0.000 1.033 132 L HN 0.538 nan 8.230 nan 0.000 0.450 133 H N 0.175 119.237 119.070 -0.014 0.000 2.756 133 H HA -0.156 4.395 4.556 -0.008 0.000 0.315 133 H C 0.087 175.410 175.328 -0.009 0.000 1.210 133 H CA 0.339 56.381 56.048 -0.011 0.000 1.150 133 H CB -1.339 28.417 29.762 -0.011 0.000 1.463 133 H HN 0.474 nan 8.280 nan 0.000 0.427 134 Q N -0.128 119.695 119.800 0.038 0.000 2.333 134 Q HA 0.166 4.501 4.340 -0.008 0.000 0.365 134 Q C 1.292 177.299 176.000 0.012 0.000 0.882 134 Q CA -0.040 55.780 55.803 0.028 0.000 1.124 134 Q CB 0.753 29.500 28.738 0.014 0.000 1.345 134 Q HN 0.319 nan 8.270 nan 0.000 0.409 135 T N 0.303 114.866 114.554 0.016 0.000 2.720 135 T HA -0.206 4.139 4.350 -0.008 0.000 0.268 135 T C 1.601 176.308 174.700 0.011 0.000 1.037 135 T CA 1.768 63.873 62.100 0.008 0.000 1.144 135 T CB 0.241 69.116 68.868 0.012 0.000 0.864 135 T HN 0.490 nan 8.240 nan 0.000 0.444 136 E N 0.934 121.143 120.200 0.016 0.000 2.051 136 E HA -0.168 4.178 4.350 -0.008 0.000 0.192 136 E C 2.153 178.762 176.600 0.016 0.000 0.991 136 E CA 1.075 57.485 56.400 0.016 0.000 0.799 136 E CB 0.007 29.717 29.700 0.017 0.000 0.748 136 E HN 0.395 nan 8.360 nan 0.000 0.449 137 K N -0.320 120.090 120.400 0.016 0.000 2.097 137 K HA -0.102 4.213 4.320 -0.008 0.000 0.206 137 K C 2.159 178.768 176.600 0.015 0.000 1.049 137 K CA 1.004 57.300 56.287 0.017 0.000 0.933 137 K CB -0.238 32.272 32.500 0.017 0.000 0.717 137 K HN 0.230 nan 8.250 nan 0.000 0.442 138 G N 1.335 110.140 108.800 0.009 0.000 2.418 138 G HA2 -0.270 3.685 3.960 -0.008 0.000 0.217 138 G HA3 -0.270 3.685 3.960 -0.008 0.000 0.217 138 G C 1.350 176.257 174.900 0.012 0.000 1.158 138 G CA 0.429 45.532 45.100 0.005 0.000 0.771 138 G HN 0.312 nan 8.290 nan 0.000 0.545 139 Q N 0.111 119.920 119.800 0.014 0.000 2.084 139 Q HA -0.060 4.276 4.340 -0.008 0.000 0.202 139 Q C 2.595 178.612 176.000 0.028 0.000 0.978 139 Q CA 1.305 57.120 55.803 0.020 0.000 0.844 139 Q CB -0.104 28.644 28.738 0.017 0.000 0.898 139 Q HN 0.431 nan 8.270 nan 0.000 0.426 140 K N 0.226 120.641 120.400 0.026 0.000 2.057 140 K HA -0.142 4.173 4.320 -0.008 0.000 0.206 140 K C 2.009 178.634 176.600 0.042 0.000 1.050 140 K CA 0.811 57.116 56.287 0.031 0.000 0.935 140 K CB -0.145 32.370 32.500 0.026 0.000 0.715 140 K HN 0.068 nan 8.250 nan 0.000 0.439 141 L N 1.590 122.838 121.223 0.041 0.000 2.083 141 L HA -0.111 4.224 4.340 -0.008 0.000 0.209 141 L C 1.914 178.836 176.870 0.086 0.000 1.083 141 L CA 1.440 56.313 54.840 0.054 0.000 0.752 141 L CB -0.179 41.901 42.059 0.036 0.000 0.899 141 L HN 0.131 nan 8.230 nan 0.000 0.433 142 I N -0.710 119.902 120.570 0.070 0.000 2.179 142 I HA -0.296 3.870 4.170 -0.008 0.000 0.242 142 I C 2.513 178.710 176.117 0.133 0.000 1.088 142 I CA 1.554 62.916 61.300 0.104 0.000 1.357 142 I CB -0.342 37.694 38.000 0.060 0.000 1.051 142 I HN 0.391 nan 8.210 nan 0.000 0.409 143 E N 0.925 121.175 120.200 0.082 0.000 2.058 143 E HA -0.332 4.013 4.350 -0.008 0.000 0.194 143 E C 1.735 178.373 176.600 0.063 0.000 0.997 143 E CA 2.074 58.511 56.400 0.063 0.000 0.801 143 E CB -0.027 29.697 29.700 0.040 0.000 0.746 143 E HN 0.452 nan 8.360 nan 0.000 0.450 144 D N -0.870 119.573 120.400 0.072 0.000 2.097 144 D HA -0.227 4.408 4.640 -0.008 0.000 0.195 144 D C 1.965 178.307 176.300 0.071 0.000 0.989 144 D CA 1.355 55.392 54.000 0.061 0.000 0.827 144 D CB -0.347 40.491 40.800 0.063 0.000 0.966 144 D HN 0.302 nan 8.370 nan 0.000 0.456 145 Y N 0.995 121.302 120.300 0.012 0.000 2.128 145 Y HA -0.220 4.325 4.550 -0.010 0.000 0.284 145 Y C 2.218 178.127 175.900 0.015 0.000 1.154 145 Y CA 1.992 60.100 58.100 0.014 0.000 1.149 145 Y CB -0.399 38.073 38.460 0.020 0.000 0.976 145 Y HN 0.080 nan 8.280 nan 0.000 0.505 146 Q N -0.457 119.339 119.800 -0.007 0.000 2.124 146 Q HA -0.244 4.092 4.340 -0.008 0.000 0.202 146 Q C 2.336 178.256 176.000 -0.133 0.000 0.977 146 Q CA 1.489 57.236 55.803 -0.093 0.000 0.850 146 Q CB -0.241 28.529 28.738 0.052 0.000 0.901 146 Q HN 0.515 nan 8.270 nan 0.000 0.429 147 Q N 1.067 120.819 119.800 -0.079 0.000 2.079 147 Q HA -0.125 4.210 4.340 -0.008 0.000 0.200 147 Q C 1.906 177.843 176.000 -0.105 0.000 0.974 147 Q CA 1.332 57.094 55.803 -0.069 0.000 0.840 147 Q CB 0.100 28.819 28.738 -0.032 0.000 0.898 147 Q HN 0.336 nan 8.270 nan 0.000 0.430 148 R N -0.023 120.395 120.500 -0.138 0.000 2.081 148 R HA -0.141 4.194 4.340 -0.008 0.000 0.235 148 R C 2.416 178.598 176.300 -0.196 0.000 1.131 148 R CA 1.159 57.174 56.100 -0.141 0.000 0.960 148 R CB -0.373 29.856 30.300 -0.118 0.000 0.856 148 R HN 0.172 nan 8.270 nan 0.000 0.436 149 L N 0.799 121.817 121.223 -0.342 0.000 2.056 149 L HA -0.058 4.277 4.340 -0.008 0.000 0.207 149 L C 2.253 179.027 176.870 -0.161 0.000 1.078 149 L CA 1.884 56.538 54.840 -0.311 0.000 0.749 149 L CB -0.575 41.186 42.059 -0.496 0.000 0.901 149 L HN 0.113 nan 8.230 nan 0.000 0.433 150 A N -0.488 122.251 122.820 -0.135 0.000 1.972 150 A HA -0.085 4.230 4.320 -0.008 0.000 0.219 150 A C 2.367 179.915 177.584 -0.060 0.000 1.169 150 A CA 1.551 53.542 52.037 -0.077 0.000 0.635 150 A CB -1.051 17.913 19.000 -0.059 0.000 0.810 150 A HN 0.572 nan 8.150 nan 0.000 0.446 151 A N -0.593 122.187 122.820 -0.067 0.000 2.119 151 A HA 0.311 4.626 4.320 -0.008 0.000 0.217 151 A C 0.949 178.507 177.584 -0.043 0.000 1.153 151 A CA 0.557 52.565 52.037 -0.048 0.000 0.692 151 A CB -0.529 18.442 19.000 -0.047 0.000 0.799 151 A HN 0.279 nan 8.150 nan 0.000 0.458 152 V N 2.023 121.906 119.914 -0.051 0.000 2.572 152 V HA 0.039 4.154 4.120 -0.008 0.000 0.291 152 V C 0.407 176.485 176.094 -0.028 0.000 1.039 152 V CA -0.630 61.647 62.300 -0.039 0.000 1.055 152 V CB 0.594 32.391 31.823 -0.043 0.000 0.969 152 V HN 0.509 nan 8.190 nan 0.000 0.482 153 N N 4.834 123.521 118.700 -0.020 0.000 2.431 153 N HA 0.078 4.813 4.740 -0.008 0.000 0.265 153 N C 0.677 176.181 175.510 -0.010 0.000 1.184 153 N CA -0.037 53.005 53.050 -0.014 0.000 0.943 153 N CB 0.708 39.188 38.487 -0.011 0.000 1.080 153 N HN 0.844 nan 8.380 nan 0.000 0.477 154 K N 0.486 120.881 120.400 -0.008 0.000 2.438 154 K HA 0.088 4.403 4.320 -0.008 0.000 0.205 154 K C 0.046 176.645 176.600 -0.001 0.000 1.033 154 K CA -0.536 55.749 56.287 -0.003 0.000 1.089 154 K CB -0.283 32.216 32.500 -0.001 0.000 0.857 154 K HN 0.439 nan 8.250 nan 0.000 0.522 155 T N 0.754 115.306 114.554 -0.002 0.000 2.940 155 T HA 0.178 4.523 4.350 -0.008 0.000 0.309 155 T C -2.388 172.312 174.700 0.001 0.000 1.056 155 T CA -1.358 60.741 62.100 -0.001 0.000 1.137 155 T CB 0.264 69.130 68.868 -0.002 0.000 0.976 155 T HN -0.022 nan 8.240 nan 0.000 0.547 156 P HA 0.246 nan 4.420 nan 0.000 0.264 156 P C -0.683 176.620 177.300 0.004 0.000 1.183 156 P CA -0.047 63.055 63.100 0.003 0.000 0.763 156 P CB 0.314 32.016 31.700 0.003 0.000 0.807 157 L N 5.719 126.945 121.223 0.006 0.000 2.362 157 L HA 0.430 4.765 4.340 -0.008 0.000 0.271 157 L C -1.961 174.915 176.870 0.010 0.000 1.002 157 L CA -2.090 52.754 54.840 0.007 0.000 0.818 157 L CB 2.391 44.454 42.059 0.008 0.000 1.298 157 L HN 0.235 nan 8.230 nan 0.000 0.420 158 P HA 0.159 nan 4.420 nan 0.000 0.218 158 P C -0.886 176.425 177.300 0.019 0.000 1.793 158 P CA -0.021 63.087 63.100 0.014 0.000 0.941 158 P CB 0.046 31.753 31.700 0.012 0.000 1.919 159 V N 1.486 121.413 119.914 0.022 0.000 2.487 159 V HA 0.306 4.421 4.120 -0.008 0.000 0.298 159 V C 0.294 176.409 176.094 0.036 0.000 1.028 159 V CA -0.710 61.608 62.300 0.030 0.000 0.860 159 V CB 2.528 34.368 31.823 0.029 0.000 0.991 159 V HN 0.084 nan 8.190 nan 0.000 0.427 160 K N 3.368 123.794 120.400 0.044 0.000 2.183 160 K HA 0.739 5.054 4.320 -0.008 0.000 0.274 160 K C -1.119 175.520 176.600 0.066 0.000 1.009 160 K CA -0.536 55.781 56.287 0.050 0.000 0.888 160 K CB 2.087 34.617 32.500 0.051 0.000 1.078 160 K HN 0.454 nan 8.250 nan 0.000 0.459 161 V N 4.123 124.079 119.914 0.071 0.000 2.540 161 V HA 0.293 4.409 4.120 -0.008 0.000 0.302 161 V C -0.919 175.242 176.094 0.111 0.000 1.035 161 V CA -1.039 61.317 62.300 0.094 0.000 0.873 161 V CB 1.530 33.408 31.823 0.091 0.000 0.992 161 V HN 0.538 nan 8.190 nan 0.000 0.428 162 L N 5.530 126.828 121.223 0.126 0.000 2.272 162 L HA 0.610 4.945 4.340 -0.008 0.000 0.289 162 L C -0.926 176.046 176.870 0.169 0.000 1.032 162 L CA -0.106 54.815 54.840 0.135 0.000 0.810 162 L CB 0.911 43.033 42.059 0.105 0.000 1.205 162 L HN 0.568 nan 8.230 nan 0.000 0.422 163 F N 5.885 125.874 119.950 0.065 0.000 2.410 163 F HA 0.629 5.146 4.527 -0.016 0.000 0.349 163 F C -0.705 175.143 175.800 0.080 0.000 1.117 163 F CA -0.495 57.544 58.000 0.065 0.000 1.104 163 F CB 1.235 40.281 39.000 0.077 0.000 1.122 163 F HN 0.239 nan 8.300 nan 0.000 0.483 164 V N 8.099 127.545 119.914 -0.779 0.000 2.435 164 V HA 0.339 4.454 4.120 -0.008 0.000 0.290 164 V C -0.073 175.471 176.094 -0.916 0.000 1.030 164 V CA -0.760 61.191 62.300 -0.583 0.000 0.881 164 V CB 1.583 33.194 31.823 -0.354 0.000 0.983 164 V HN 0.866 nan 8.190 nan 0.000 0.445 165 M N 5.487 124.819 119.600 -0.445 0.000 2.268 165 M HA 0.657 5.132 4.480 -0.008 0.000 0.344 165 M C -0.363 175.825 176.300 -0.186 0.000 1.106 165 M CA -0.059 55.070 55.300 -0.285 0.000 1.010 165 M CB 1.520 34.064 32.600 -0.095 0.000 1.649 165 M HN 0.814 nan 8.290 nan 0.000 0.443 166 S N 2.754 118.325 115.700 -0.215 0.000 2.564 166 S HA 0.707 5.173 4.470 -0.008 0.000 0.274 166 S C -1.346 173.119 174.600 -0.226 0.000 1.124 166 S CA -0.852 57.275 58.200 -0.122 0.000 0.869 166 S CB 1.655 64.778 63.200 -0.129 0.000 1.105 166 S HN 0.871 nan 8.310 nan 0.000 0.472 167 H N -0.301 118.710 119.070 -0.098 0.000 2.812 167 H HA 0.653 5.203 4.556 -0.010 0.000 0.355 167 H C 1.592 176.876 175.328 -0.072 0.000 1.207 167 H CA -0.058 55.938 56.048 -0.085 0.000 1.217 167 H CB 0.736 30.445 29.762 -0.088 0.000 1.874 167 H HN 0.813 nan 8.280 nan 0.000 0.581 168 G N -0.304 108.534 108.800 0.063 0.000 2.517 168 G HA2 -0.144 3.811 3.960 -0.008 0.000 0.222 168 G HA3 -0.144 3.811 3.960 -0.008 0.000 0.222 168 G C 0.991 175.895 174.900 0.007 0.000 1.109 168 G CA 1.259 46.367 45.100 0.013 0.000 0.746 168 G HN 0.781 nan 8.290 nan 0.000 0.576 169 G N -1.309 107.502 108.800 0.018 0.000 3.912 169 G HA2 0.311 4.266 3.960 -0.008 0.000 0.203 169 G HA3 0.311 4.266 3.960 -0.008 0.000 0.203 169 G C 0.228 175.121 174.900 -0.011 0.000 1.112 169 G CA -0.530 44.567 45.100 -0.004 0.000 0.871 169 G HN 0.257 nan 8.290 nan 0.000 0.549 170 L N 1.689 122.912 121.223 -0.001 0.000 2.417 170 L HA 0.373 4.709 4.340 -0.008 0.000 0.268 170 L C 1.104 177.964 176.870 -0.018 0.000 1.158 170 L CA -0.336 54.478 54.840 -0.044 0.000 0.819 170 L CB 1.237 43.203 42.059 -0.155 0.000 1.112 170 L HN 0.048 nan 8.230 nan 0.000 0.458 171 T N 3.368 117.901 114.554 -0.036 0.000 2.908 171 T HA 0.098 4.443 4.350 -0.008 0.000 0.301 171 T C -2.239 172.453 174.700 -0.012 0.000 1.019 171 T CA -0.848 61.237 62.100 -0.025 0.000 1.152 171 T CB 0.385 69.236 68.868 -0.029 0.000 0.966 171 T HN 0.278 nan 8.240 nan 0.000 0.540 172 P HA 0.167 nan 4.420 nan 0.000 0.265 172 P C -0.392 176.901 177.300 -0.012 0.000 1.193 172 P CA 0.121 63.203 63.100 -0.030 0.000 0.765 172 P CB 0.388 32.054 31.700 -0.057 0.000 0.823 173 M N 1.465 121.066 119.600 0.001 0.000 2.662 173 M HA 0.671 5.146 4.480 -0.008 0.000 0.310 173 M C -0.295 176.072 176.300 0.112 0.000 1.204 173 M CA -1.042 54.300 55.300 0.071 0.000 0.891 173 M CB 2.202 34.875 32.600 0.122 0.000 1.732 173 M HN 0.220 nan 8.290 nan 0.000 0.467 174 A N 1.343 124.284 122.820 0.202 0.000 2.312 174 A HA 0.837 5.152 4.320 -0.008 0.000 0.326 174 A C -0.218 177.650 177.584 0.473 0.000 1.172 174 A CA -0.633 51.573 52.037 0.281 0.000 0.821 174 A CB 0.740 19.906 19.000 0.277 0.000 1.166 174 A HN 0.929 nan 8.150 nan 0.000 0.493 175 A N 1.843 124.940 122.820 0.462 0.000 2.320 175 A HA 0.626 4.941 4.320 -0.008 0.000 0.287 175 A C 0.818 178.433 177.584 0.052 0.000 1.181 175 A CA 0.235 52.476 52.037 0.340 0.000 0.831 175 A CB 0.070 19.345 19.000 0.459 0.000 1.102 175 A HN 1.456 nan 8.150 nan 0.000 0.513 176 G N 1.019 109.674 108.800 -0.240 0.000 2.882 176 G HA2 0.474 4.429 3.960 -0.008 0.000 0.164 176 G HA3 0.474 4.429 3.960 -0.008 0.000 0.164 176 G C -0.046 174.602 174.900 -0.421 0.000 1.429 176 G CA -0.284 44.361 45.100 -0.758 0.000 1.059 176 G HN 0.692 nan 8.290 nan 0.000 0.581 177 Q N -0.174 119.375 119.800 -0.418 0.000 2.318 177 Q HA 0.293 4.628 4.340 -0.008 0.000 0.222 177 Q C 0.260 176.145 176.000 -0.192 0.000 1.003 177 Q CA -0.192 55.469 55.803 -0.237 0.000 0.936 177 Q CB 0.344 28.968 28.738 -0.189 0.000 1.204 177 Q HN 0.501 nan 8.270 nan 0.000 0.524 178 N N -0.360 118.258 118.700 -0.137 0.000 2.740 178 N HA -0.158 4.577 4.740 -0.008 0.000 0.248 178 N C -1.088 174.343 175.510 -0.131 0.000 1.062 178 N CA 1.329 54.309 53.050 -0.115 0.000 0.704 178 N CB -1.583 36.847 38.487 -0.094 0.000 0.968 178 N HN 0.739 nan 8.380 nan 0.000 0.547 179 T N -5.317 109.158 114.554 -0.131 0.000 2.916 179 T HA 0.779 5.124 4.350 -0.008 0.000 0.292 179 T C 1.272 175.951 174.700 -0.035 0.000 1.055 179 T CA -0.248 61.791 62.100 -0.102 0.000 1.009 179 T CB 2.219 70.991 68.868 -0.159 0.000 1.118 179 T HN 0.053 nan 8.240 nan 0.000 0.497 180 A N 1.037 123.875 122.820 0.029 0.000 1.902 180 A HA 0.227 4.542 4.320 -0.008 0.000 0.217 180 A C 2.531 180.154 177.584 0.065 0.000 1.181 180 A CA 1.916 54.039 52.037 0.143 0.000 0.623 180 A CB -1.473 17.649 19.000 0.204 0.000 0.818 180 A HN 1.307 nan 8.150 nan 0.000 0.443 181 A N -0.119 122.611 122.820 -0.151 0.000 1.902 181 A HA -0.195 4.120 4.320 -0.008 0.000 0.217 181 A C 1.821 179.337 177.584 -0.112 0.000 1.181 181 A CA 2.110 53.954 52.037 -0.323 0.000 0.623 181 A CB -0.752 17.796 19.000 -0.754 0.000 0.818 181 A HN 0.588 nan 8.150 nan 0.000 0.443 182 D N -0.391 119.970 120.400 -0.065 0.000 2.117 182 D HA -0.046 4.589 4.640 -0.008 0.000 0.197 182 D C 2.015 178.314 176.300 -0.002 0.000 0.987 182 D CA 1.552 55.528 54.000 -0.041 0.000 0.829 182 D CB -0.148 40.605 40.800 -0.078 0.000 0.961 182 D HN 0.356 nan 8.370 nan 0.000 0.460 183 A N 0.058 122.900 122.820 0.037 0.000 1.902 183 A HA -0.150 4.165 4.320 -0.008 0.000 0.217 183 A C 2.173 179.861 177.584 0.173 0.000 1.181 183 A CA 1.340 53.440 52.037 0.105 0.000 0.623 183 A CB -0.468 18.602 19.000 0.116 0.000 0.818 183 A HN 0.245 nan 8.150 nan 0.000 0.443 184 M N -0.536 119.158 119.600 0.157 0.000 2.132 184 M HA -0.037 4.438 4.480 -0.008 0.000 0.263 184 M C 2.190 178.500 176.300 0.016 0.000 1.065 184 M CA 1.270 56.596 55.300 0.044 0.000 1.122 184 M CB -1.211 31.335 32.600 -0.090 0.000 1.365 184 M HN 0.413 nan 8.290 nan 0.000 0.411 185 I N -0.280 120.295 120.570 0.008 0.000 2.163 185 I HA -0.328 3.837 4.170 -0.008 0.000 0.243 185 I C 2.645 178.773 176.117 0.017 0.000 1.085 185 I CA 1.376 62.684 61.300 0.013 0.000 1.347 185 I CB -0.389 37.622 38.000 0.019 0.000 1.044 185 I HN 0.304 nan 8.210 nan 0.000 0.408 186 R N 0.522 121.034 120.500 0.020 0.000 2.092 186 R HA -0.083 4.252 4.340 -0.008 0.000 0.231 186 R C 2.354 178.669 176.300 0.024 0.000 1.119 186 R CA 1.329 57.439 56.100 0.017 0.000 0.970 186 R CB -0.396 29.910 30.300 0.011 0.000 0.864 186 R HN 0.362 nan 8.270 nan 0.000 0.440 187 A N 0.753 123.598 122.820 0.041 0.000 2.121 187 A HA 0.001 4.316 4.320 -0.008 0.000 0.218 187 A C 1.997 179.593 177.584 0.020 0.000 1.154 187 A CA 1.454 53.517 52.037 0.043 0.000 0.679 187 A CB -0.168 18.883 19.000 0.085 0.000 0.795 187 A HN 0.362 nan 8.150 nan 0.000 0.458 188 A N -2.113 120.715 122.820 0.012 0.000 2.308 188 A HA 0.451 4.766 4.320 -0.008 0.000 0.217 188 A C 1.651 179.238 177.584 0.005 0.000 1.216 188 A CA 1.057 53.096 52.037 0.003 0.000 0.864 188 A CB -0.584 18.416 19.000 -0.000 0.000 0.902 188 A HN 1.740 nan 8.150 nan 0.000 0.499 189 G N -1.829 106.976 108.800 0.008 0.000 2.175 189 G HA2 -0.042 3.913 3.960 -0.008 0.000 0.244 189 G HA3 -0.042 3.913 3.960 -0.008 0.000 0.244 189 G C 0.731 175.637 174.900 0.009 0.000 0.982 189 G CA 0.256 45.361 45.100 0.007 0.000 0.641 189 G HN 1.314 nan 8.290 nan 0.000 0.527 190 G N -0.520 108.287 108.800 0.013 0.000 2.557 190 G HA2 0.609 4.564 3.960 -0.008 0.000 0.292 190 G HA3 0.609 4.564 3.960 -0.008 0.000 0.292 190 G C -0.098 174.811 174.900 0.015 0.000 1.237 190 G CA 0.509 45.620 45.100 0.017 0.000 0.978 190 G HN 0.820 nan 8.290 nan 0.000 0.498 191 S N -0.173 115.538 115.700 0.018 0.000 2.482 191 S HA 0.303 4.768 4.470 -0.008 0.000 0.303 191 S C -0.077 174.534 174.600 0.019 0.000 1.091 191 S CA -0.695 57.513 58.200 0.013 0.000 1.057 191 S CB 1.438 64.646 63.200 0.014 0.000 1.031 191 S HN 0.595 nan 8.310 nan 0.000 0.485 192 N N 1.904 120.607 118.700 0.006 0.000 2.468 192 N HA 0.125 4.860 4.740 -0.008 0.000 0.265 192 N C 1.000 176.520 175.510 0.016 0.000 1.199 192 N CA -0.094 52.961 53.050 0.008 0.000 0.928 192 N CB 1.118 39.586 38.487 -0.032 0.000 1.059 192 N HN 0.709 nan 8.380 nan 0.000 0.467 193 A N 5.128 127.975 122.820 0.045 0.000 1.978 193 A HA -0.078 4.237 4.320 -0.008 0.000 0.220 193 A C 1.023 178.640 177.584 0.056 0.000 1.170 193 A CA 1.001 53.071 52.037 0.056 0.000 0.636 193 A CB -0.159 18.888 19.000 0.079 0.000 0.810 193 A HN 0.662 nan 8.150 nan 0.000 0.448 194 M N 1.070 120.695 119.600 0.042 0.000 2.144 194 M HA 0.368 4.843 4.480 -0.008 0.000 0.356 194 M C -0.657 175.569 176.300 -0.124 0.000 1.217 194 M CA 0.305 55.621 55.300 0.026 0.000 1.087 194 M CB 1.124 33.758 32.600 0.056 0.000 1.609 194 M HN 0.253 nan 8.290 nan 0.000 0.467 195 Q N 0.623 120.382 119.800 -0.068 0.000 2.389 195 Q HA 0.603 4.938 4.340 -0.008 0.000 0.277 195 Q C 0.649 176.627 176.000 -0.037 0.000 1.082 195 Q CA -0.041 55.702 55.803 -0.100 0.000 0.810 195 Q CB 2.312 31.035 28.738 -0.025 0.000 1.374 195 Q HN 1.027 nan 8.270 nan 0.000 0.422 196 G N 1.294 110.051 108.800 -0.071 0.000 2.179 196 G HA2 -0.226 3.729 3.960 -0.008 0.000 0.220 196 G HA3 -0.226 3.729 3.960 -0.008 0.000 0.220 196 G C -0.362 174.621 174.900 0.140 0.000 0.990 196 G CA 0.329 45.457 45.100 0.047 0.000 0.646 196 G HN 0.542 nan 8.290 nan 0.000 0.517 197 F N -0.247 119.698 119.950 -0.009 0.000 2.643 197 F HA 0.895 5.417 4.527 -0.008 0.000 0.314 197 F C -0.242 175.536 175.800 -0.037 0.000 1.096 197 F CA -1.107 56.883 58.000 -0.017 0.000 0.953 197 F CB 1.149 40.144 39.000 -0.008 0.000 1.345 197 F HN 0.054 nan 8.300 nan 0.000 0.468 198 S N 1.913 117.683 115.700 0.117 0.000 2.621 198 S HA 0.782 5.247 4.470 -0.008 0.000 0.302 198 S C -0.377 174.251 174.600 0.045 0.000 1.093 198 S CA -0.687 57.496 58.200 -0.028 0.000 1.017 198 S CB 1.402 64.585 63.200 -0.028 0.000 1.077 198 S HN 0.819 nan 8.310 nan 0.000 0.517 199 R N -0.371 120.030 120.500 -0.165 0.000 3.964 199 R HA -0.234 4.102 4.340 -0.008 0.000 0.391 199 R C -1.152 174.925 176.300 -0.372 0.000 0.241 199 R CA 1.305 57.171 56.100 -0.390 0.000 1.259 199 R CB -1.556 28.677 30.300 -0.113 0.000 1.039 199 R HN 0.719 nan 8.270 nan 0.000 0.544 200 Y N 0.720 121.168 120.300 0.247 0.000 2.468 200 Y HA 0.679 5.238 4.550 0.015 0.000 0.342 200 Y C 0.725 176.705 175.900 0.133 0.000 1.021 200 Y CA -0.830 57.422 58.100 0.254 0.000 1.079 200 Y CB 1.707 40.270 38.460 0.171 0.000 1.226 200 Y HN 0.170 nan 8.280 nan 0.000 0.460 201 R N 1.902 122.520 120.500 0.197 0.000 2.744 201 R HA 0.471 4.806 4.340 -0.008 0.000 0.279 201 R C -3.011 173.285 176.300 -0.006 0.000 0.977 201 R CA -2.283 53.774 56.100 -0.072 0.000 0.906 201 R CB 1.994 31.986 30.300 -0.514 0.000 1.197 201 R HN 0.330 nan 8.270 nan 0.000 0.463 202 P HA -0.016 nan 4.420 nan 0.000 0.266 202 P C -0.452 176.834 177.300 -0.024 0.000 1.195 202 P CA 0.112 63.202 63.100 -0.018 0.000 0.768 202 P CB 0.463 32.144 31.700 -0.032 0.000 0.838 203 L N 2.062 123.281 121.223 -0.006 0.000 2.455 203 L HA 0.168 4.503 4.340 -0.008 0.000 0.272 203 L C 0.955 177.819 176.870 -0.011 0.000 1.174 203 L CA 0.459 55.299 54.840 -0.001 0.000 0.869 203 L CB -0.046 42.012 42.059 -0.003 0.000 1.130 203 L HN 0.476 nan 8.230 nan 0.000 0.474 204 S N 1.510 117.205 115.700 -0.007 0.000 2.536 204 S HA 0.235 4.700 4.470 -0.008 0.000 0.298 204 S C 0.354 174.958 174.600 0.006 0.000 1.083 204 S CA -0.838 57.357 58.200 -0.007 0.000 0.995 204 S CB 2.152 65.342 63.200 -0.017 0.000 1.058 204 S HN 0.716 nan 8.310 nan 0.000 0.488 205 Q N 0.960 120.764 119.800 0.007 0.000 2.061 205 Q HA -0.222 4.113 4.340 -0.008 0.000 0.204 205 Q C 1.258 177.269 176.000 0.018 0.000 0.984 205 Q CA 2.370 58.182 55.803 0.014 0.000 0.846 205 Q CB -0.274 28.471 28.738 0.012 0.000 0.902 205 Q HN 0.890 nan 8.270 nan 0.000 0.421 206 E N -0.356 119.852 120.200 0.013 0.000 2.106 206 E HA -0.095 4.250 4.350 -0.008 0.000 0.192 206 E C 1.819 178.434 176.600 0.024 0.000 0.984 206 E CA 1.223 57.633 56.400 0.017 0.000 0.806 206 E CB -0.438 29.268 29.700 0.011 0.000 0.750 206 E HN 0.576 nan 8.360 nan 0.000 0.458 207 G N 0.321 109.135 108.800 0.023 0.000 2.394 207 G HA2 -0.193 3.762 3.960 -0.008 0.000 0.215 207 G HA3 -0.193 3.762 3.960 -0.008 0.000 0.215 207 G C 1.731 176.665 174.900 0.057 0.000 1.165 207 G CA 0.649 45.772 45.100 0.038 0.000 0.784 207 G HN 0.161 nan 8.290 nan 0.000 0.535 208 V N 1.211 121.155 119.914 0.050 0.000 2.295 208 V HA -0.149 3.966 4.120 -0.008 0.000 0.246 208 V C 2.795 178.925 176.094 0.059 0.000 1.049 208 V CA 1.538 63.874 62.300 0.061 0.000 1.024 208 V CB -0.373 31.481 31.823 0.052 0.000 0.648 208 V HN 0.386 nan 8.190 nan 0.000 0.447 209 I N 0.434 121.032 120.570 0.047 0.000 2.226 209 I HA -0.255 3.911 4.170 -0.008 0.000 0.245 209 I C 2.633 178.776 176.117 0.043 0.000 1.100 209 I CA 1.571 62.897 61.300 0.042 0.000 1.374 209 I CB -0.583 37.436 38.000 0.032 0.000 1.057 209 I HN 0.297 nan 8.210 nan 0.000 0.413 210 A N 0.592 123.439 122.820 0.044 0.000 1.972 210 A HA -0.211 4.105 4.320 -0.008 0.000 0.219 210 A C 2.477 180.093 177.584 0.053 0.000 1.169 210 A CA 2.012 54.076 52.037 0.044 0.000 0.635 210 A CB -0.746 18.280 19.000 0.044 0.000 0.810 210 A HN 0.538 nan 8.150 nan 0.000 0.446 211 S N -0.704 115.035 115.700 0.066 0.000 2.423 211 S HA 0.247 4.712 4.470 -0.008 0.000 0.231 211 S C 1.230 175.870 174.600 0.066 0.000 1.014 211 S CA 1.176 59.420 58.200 0.073 0.000 0.965 211 S CB -0.756 62.500 63.200 0.094 0.000 0.785 211 S HN 2.051 nan 8.310 nan 0.000 0.495 212 A N 1.850 124.707 122.820 0.063 0.000 2.466 212 A HA -0.088 4.227 4.320 -0.008 0.000 0.295 212 A C -1.782 175.843 177.584 0.068 0.000 1.465 212 A CA 0.467 52.540 52.037 0.060 0.000 0.744 212 A CB -2.224 16.805 19.000 0.048 0.000 1.098 212 A HN 0.631 nan 8.150 nan 0.000 0.402 213 P HA 0.209 nan 4.420 nan 0.000 0.271 213 P C 0.126 177.484 177.300 0.098 0.000 1.218 213 P CA -0.032 63.123 63.100 0.091 0.000 0.780 213 P CB 0.688 32.453 31.700 0.109 0.000 0.901 214 D N 0.700 121.155 120.400 0.092 0.000 2.271 214 D HA 0.070 4.705 4.640 -0.008 0.000 0.206 214 D C 0.431 176.798 176.300 0.113 0.000 0.967 214 D CA 0.998 55.055 54.000 0.095 0.000 0.867 214 D CB 0.333 41.175 40.800 0.070 0.000 0.960 214 D HN 0.189 nan 8.370 nan 0.000 0.509 215 L N 0.983 122.277 121.223 0.119 0.000 2.431 215 L HA 0.351 4.686 4.340 -0.008 0.000 0.266 215 L C -1.658 175.305 176.870 0.155 0.000 0.978 215 L CA -0.721 54.201 54.840 0.137 0.000 0.822 215 L CB 2.621 44.743 42.059 0.105 0.000 1.310 215 L HN -0.251 nan 8.230 nan 0.000 0.409 216 L N 5.537 126.876 121.223 0.193 0.000 2.264 216 L HA 0.499 4.834 4.340 -0.008 0.000 0.289 216 L C -1.317 175.616 176.870 0.105 0.000 1.044 216 L CA -0.487 54.436 54.840 0.138 0.000 0.807 216 L CB 1.406 43.542 42.059 0.129 0.000 1.192 216 L HN 0.769 nan 8.230 nan 0.000 0.425 217 L N 6.850 128.139 121.223 0.109 0.000 2.317 217 L HA 0.674 5.010 4.340 -0.008 0.000 0.281 217 L C -0.840 176.087 176.870 0.095 0.000 1.024 217 L CA -0.103 54.839 54.840 0.170 0.000 0.810 217 L CB 1.664 43.899 42.059 0.293 0.000 1.240 217 L HN 0.665 nan 8.230 nan 0.000 0.427 218 I N 2.062 122.680 120.570 0.081 0.000 2.984 218 I HA 0.466 4.631 4.170 -0.008 0.000 0.303 218 I C -0.548 175.618 176.117 0.082 0.000 1.381 218 I CA -0.292 60.960 61.300 -0.081 0.000 0.988 218 I CB 2.555 40.438 38.000 -0.195 0.000 1.307 218 I HN 0.793 nan 8.210 nan 0.000 0.460 219 T N 0.109 114.707 114.554 0.074 0.000 2.881 219 T HA 0.253 4.598 4.350 -0.008 0.000 0.278 219 T C 1.191 175.894 174.700 0.004 0.000 0.982 219 T CA 0.246 62.396 62.100 0.084 0.000 0.989 219 T CB 1.394 70.330 68.868 0.114 0.000 1.058 219 T HN 0.796 nan 8.240 nan 0.000 0.529 220 T N -1.161 113.398 114.554 0.008 0.000 2.788 220 T HA -0.134 4.211 4.350 -0.008 0.000 0.268 220 T C 1.265 175.949 174.700 -0.028 0.000 1.044 220 T CA 1.416 63.510 62.100 -0.010 0.000 1.139 220 T CB -0.694 68.174 68.868 -0.001 0.000 0.867 220 T HN 0.603 nan 8.240 nan 0.000 0.454 221 D N 1.535 121.918 120.400 -0.028 0.000 2.178 221 D HA 0.084 4.719 4.640 -0.008 0.000 0.202 221 D C 2.389 178.632 176.300 -0.095 0.000 0.974 221 D CA 1.128 55.095 54.000 -0.054 0.000 0.841 221 D CB -0.869 39.898 40.800 -0.055 0.000 0.953 221 D HN 0.577 nan 8.370 nan 0.000 0.478 222 G N 0.505 109.241 108.800 -0.106 0.000 2.418 222 G HA2 -0.193 3.762 3.960 -0.008 0.000 0.217 222 G HA3 -0.193 3.762 3.960 -0.008 0.000 0.217 222 G C 1.825 176.643 174.900 -0.136 0.000 1.158 222 G CA 0.623 45.631 45.100 -0.153 0.000 0.771 222 G HN 0.231 nan 8.290 nan 0.000 0.545 223 V N 0.833 120.681 119.914 -0.110 0.000 2.343 223 V HA -0.153 3.962 4.120 -0.008 0.000 0.247 223 V C 2.659 178.706 176.094 -0.079 0.000 1.051 223 V CA 2.226 64.466 62.300 -0.101 0.000 1.036 223 V CB -0.412 31.365 31.823 -0.077 0.000 0.654 223 V HN 0.438 nan 8.190 nan 0.000 0.451 224 K N 0.430 120.792 120.400 -0.063 0.000 2.063 224 K HA -0.216 4.099 4.320 -0.008 0.000 0.208 224 K C 2.155 178.722 176.600 -0.054 0.000 1.048 224 K CA 1.731 57.989 56.287 -0.049 0.000 0.928 224 K CB -0.354 32.123 32.500 -0.037 0.000 0.713 224 K HN 0.435 nan 8.250 nan 0.000 0.442 225 A N 0.921 123.698 122.820 -0.073 0.000 1.972 225 A HA -0.081 4.234 4.320 -0.008 0.000 0.219 225 A C 1.992 179.539 177.584 -0.062 0.000 1.169 225 A CA 1.141 53.138 52.037 -0.066 0.000 0.635 225 A CB -0.414 18.533 19.000 -0.089 0.000 0.810 225 A HN 0.336 nan 8.150 nan 0.000 0.446 226 L N -1.982 119.192 121.223 -0.081 0.000 2.418 226 L HA 0.143 4.478 4.340 -0.008 0.000 0.218 226 L C 2.061 178.893 176.870 -0.063 0.000 1.125 226 L CA 0.679 55.469 54.840 -0.082 0.000 0.835 226 L CB -0.257 41.731 42.059 -0.119 0.000 0.953 226 L HN 0.604 nan 8.230 nan 0.000 0.454 227 G N -0.070 108.698 108.800 -0.054 0.000 2.399 227 G HA2 -0.290 3.665 3.960 -0.008 0.000 0.216 227 G HA3 -0.290 3.665 3.960 -0.008 0.000 0.216 227 G C 0.333 175.212 174.900 -0.035 0.000 1.096 227 G CA 0.186 45.264 45.100 -0.038 0.000 0.650 227 G HN 0.537 nan 8.290 nan 0.000 0.512 228 S N -1.151 114.521 115.700 -0.048 0.000 2.587 228 S HA 0.675 5.140 4.470 -0.008 0.000 0.269 228 S C 1.090 175.649 174.600 -0.068 0.000 1.154 228 S CA 0.720 58.897 58.200 -0.038 0.000 0.824 228 S CB 1.089 64.281 63.200 -0.014 0.000 1.118 228 S HN 1.678 nan 8.310 nan 0.000 0.462 229 S N 0.306 115.977 115.700 -0.047 0.000 2.399 229 S HA -0.105 4.360 4.470 -0.008 0.000 0.231 229 S C 1.410 175.950 174.600 -0.101 0.000 1.022 229 S CA 1.479 59.631 58.200 -0.080 0.000 0.983 229 S CB -0.747 62.460 63.200 0.011 0.000 0.803 229 S HN 0.772 nan 8.310 nan 0.000 0.480 230 E N 2.212 122.425 120.200 0.022 0.000 2.204 230 E HA -0.003 4.342 4.350 -0.008 0.000 0.194 230 E C 1.492 178.098 176.600 0.010 0.000 0.989 230 E CA 0.777 57.253 56.400 0.127 0.000 0.824 230 E CB -0.432 29.348 29.700 0.134 0.000 0.756 230 E HN 0.498 nan 8.360 nan 0.000 0.477 231 N N -0.016 118.639 118.700 -0.075 0.000 2.453 231 N HA -0.071 4.664 4.740 -0.008 0.000 0.183 231 N C 1.539 176.924 175.510 -0.208 0.000 1.041 231 N CA 0.540 53.532 53.050 -0.097 0.000 0.900 231 N CB -0.092 38.347 38.487 -0.079 0.000 0.961 231 N HN 0.312 nan 8.380 nan 0.000 0.443 232 I N -0.626 119.689 120.570 -0.426 0.000 2.208 232 I HA -0.244 3.921 4.170 -0.008 0.000 0.245 232 I C 1.270 177.034 176.117 -0.588 0.000 1.097 232 I CA 1.253 62.152 61.300 -0.670 0.000 1.363 232 I CB -0.254 37.039 38.000 -1.177 0.000 1.051 232 I HN 0.199 nan 8.210 nan 0.000 0.413 233 W N 0.966 122.257 121.300 -0.014 0.000 3.077 233 W HA 0.036 4.690 4.660 -0.010 0.000 0.245 233 W C 1.884 178.395 176.519 -0.013 0.000 1.316 233 W CA -0.163 57.175 57.345 -0.012 0.000 1.537 233 W CB -0.172 29.282 29.460 -0.011 0.000 1.131 233 W HN -0.041 nan 8.180 nan 0.000 0.695 234 K N 0.287 120.735 120.400 0.081 0.000 2.358 234 K HA 0.171 4.486 4.320 -0.008 0.000 0.197 234 K C 0.533 177.141 176.600 0.012 0.000 1.025 234 K CA -0.100 56.218 56.287 0.051 0.000 1.104 234 K CB 0.275 32.791 32.500 0.028 0.000 0.855 234 K HN 0.107 nan 8.250 nan 0.000 0.531 235 L N 2.368 123.579 121.223 -0.019 0.000 2.473 235 L HA 0.113 4.448 4.340 -0.008 0.000 0.268 235 L C -2.113 174.759 176.870 0.003 0.000 1.215 235 L CA -1.994 52.828 54.840 -0.031 0.000 0.823 235 L CB -0.109 41.906 42.059 -0.074 0.000 1.099 235 L HN -0.209 nan 8.230 nan 0.000 0.483 236 P HA -0.009 nan 4.420 nan 0.000 0.260 236 P C 0.694 178.010 177.300 0.026 0.000 1.185 236 P CA 1.006 64.112 63.100 0.011 0.000 0.763 236 P CB 0.510 32.212 31.700 0.002 0.000 0.776 237 G N 3.369 112.189 108.800 0.034 0.000 2.257 237 G HA2 -0.404 3.551 3.960 -0.008 0.000 0.267 237 G HA3 -0.404 3.551 3.960 -0.008 0.000 0.267 237 G C 0.995 175.935 174.900 0.068 0.000 0.984 237 G CA 0.594 45.721 45.100 0.044 0.000 0.626 237 G HN 0.465 nan 8.290 nan 0.000 0.540 238 M N 1.288 120.942 119.600 0.089 0.000 2.159 238 M HA 0.344 4.819 4.480 -0.008 0.000 0.263 238 M C 2.659 179.079 176.300 0.199 0.000 1.063 238 M CA 2.610 58.003 55.300 0.156 0.000 1.110 238 M CB -0.502 32.199 32.600 0.167 0.000 1.374 238 M HN 0.794 nan 8.290 nan 0.000 0.411 239 A N -0.889 122.024 122.820 0.155 0.000 2.121 239 A HA 0.029 4.344 4.320 -0.008 0.000 0.218 239 A C 1.564 179.163 177.584 0.025 0.000 1.154 239 A CA 0.885 52.978 52.037 0.094 0.000 0.679 239 A CB -0.827 18.217 19.000 0.072 0.000 0.795 239 A HN 0.499 nan 8.150 nan 0.000 0.458 240 L N 1.045 122.290 121.223 0.037 0.000 2.912 240 L HA 0.175 4.510 4.340 -0.008 0.000 0.240 240 L C 0.452 177.334 176.870 0.021 0.000 1.262 240 L CA -0.050 54.799 54.840 0.014 0.000 1.058 240 L CB -0.125 41.945 42.059 0.018 0.000 1.383 240 L HN 0.413 nan 8.230 nan 0.000 0.512 241 T N -5.891 108.681 114.554 0.030 0.000 2.930 241 T HA 0.447 4.792 4.350 -0.008 0.000 0.290 241 T C -2.233 172.473 174.700 0.010 0.000 1.052 241 T CA -1.948 60.177 62.100 0.042 0.000 1.017 241 T CB 2.203 71.124 68.868 0.089 0.000 1.137 241 T HN -0.288 nan 8.240 nan 0.000 0.511 242 P HA -0.033 nan 4.420 nan 0.000 0.215 242 P C 1.714 179.048 177.300 0.057 0.000 1.153 242 P CA 1.634 64.757 63.100 0.037 0.000 0.853 242 P CB -0.301 31.453 31.700 0.089 0.000 0.788 243 A N -0.118 122.761 122.820 0.098 0.000 1.883 243 A HA -0.127 4.189 4.320 -0.008 0.000 0.217 243 A C 2.510 180.075 177.584 -0.031 0.000 1.186 243 A CA 2.224 54.337 52.037 0.126 0.000 0.624 243 A CB -1.902 17.240 19.000 0.238 0.000 0.822 243 A HN 0.292 nan 8.150 nan 0.000 0.444 244 G N -0.682 108.118 108.800 -0.000 0.000 2.408 244 G HA2 -0.231 3.724 3.960 -0.008 0.000 0.217 244 G HA3 -0.231 3.724 3.960 -0.008 0.000 0.217 244 G C 1.596 176.261 174.900 -0.391 0.000 1.150 244 G CA 1.141 46.124 45.100 -0.195 0.000 0.776 244 G HN 0.594 nan 8.290 nan 0.000 0.542 245 K N -0.206 119.997 120.400 -0.329 0.000 2.152 245 K HA -0.143 4.172 4.320 -0.008 0.000 0.206 245 K C 1.480 177.713 176.600 -0.611 0.000 1.048 245 K CA 1.247 57.246 56.287 -0.480 0.000 0.933 245 K CB -0.078 32.063 32.500 -0.598 0.000 0.721 245 K HN 0.409 nan 8.250 nan 0.000 0.447 246 H N -0.205 118.723 119.070 -0.238 0.000 2.672 246 H HA 0.189 4.739 4.556 -0.009 0.000 0.277 246 H C -0.386 174.735 175.328 -0.345 0.000 1.074 246 H CA -0.026 55.887 56.048 -0.226 0.000 1.173 246 H CB 0.619 30.303 29.762 -0.130 0.000 1.558 246 H HN 0.099 nan 8.280 nan 0.000 0.539 247 K N 1.771 121.799 120.400 -0.620 0.000 3.311 247 K HA -0.207 4.108 4.320 -0.008 0.000 0.270 247 K C -0.330 176.113 176.600 -0.261 0.000 0.927 247 K CA 0.362 56.018 56.287 -1.053 0.000 0.706 247 K CB -0.925 31.043 32.500 -0.888 0.000 1.418 247 K HN 0.346 nan 8.250 nan 0.000 0.459 248 R N 1.439 121.901 120.500 -0.063 0.000 2.210 248 R HA 0.384 4.719 4.340 -0.008 0.000 0.338 248 R C 0.312 176.791 176.300 0.298 0.000 1.062 248 R CA -0.293 55.885 56.100 0.130 0.000 0.902 248 R CB 0.393 30.759 30.300 0.109 0.000 1.050 248 R HN 0.334 nan 8.270 nan 0.000 0.461 249 L N 0.520 121.905 121.223 0.270 0.000 2.415 249 L HA 0.732 5.067 4.340 -0.008 0.000 0.256 249 L C -1.781 175.177 176.870 0.148 0.000 1.010 249 L CA -1.397 53.595 54.840 0.254 0.000 0.826 249 L CB 2.063 44.311 42.059 0.316 0.000 1.405 249 L HN 0.377 nan 8.230 nan 0.000 0.410 250 L N 2.529 123.820 121.223 0.113 0.000 2.441 250 L HA 0.652 4.987 4.340 -0.008 0.000 0.270 250 L C -1.326 175.586 176.870 0.072 0.000 0.973 250 L CA -0.244 54.646 54.840 0.084 0.000 0.842 250 L CB 1.910 44.015 42.059 0.077 0.000 1.239 250 L HN 0.492 nan 8.230 nan 0.000 0.406 251 V N 5.737 125.684 119.914 0.054 0.000 2.394 251 V HA 0.710 4.825 4.120 -0.008 0.000 0.282 251 V C -0.275 175.843 176.094 0.040 0.000 1.031 251 V CA -0.541 61.783 62.300 0.039 0.000 0.881 251 V CB 1.613 33.448 31.823 0.021 0.000 0.982 251 V HN 0.541 nan 8.190 nan 0.000 0.451 252 V N 2.781 122.725 119.914 0.050 0.000 2.876 252 V HA 0.368 4.483 4.120 -0.008 0.000 0.312 252 V C -0.325 175.788 176.094 0.032 0.000 1.085 252 V CA -1.003 61.318 62.300 0.036 0.000 0.945 252 V CB 2.233 34.076 31.823 0.034 0.000 1.017 252 V HN 0.952 nan 8.190 nan 0.000 0.428 253 D N 1.925 122.335 120.400 0.016 0.000 2.583 253 D HA -0.042 4.593 4.640 -0.008 0.000 0.232 253 D C 0.807 177.118 176.300 0.017 0.000 1.128 253 D CA 0.545 54.553 54.000 0.012 0.000 0.859 253 D CB 0.923 41.725 40.800 0.002 0.000 1.169 253 D HN 0.630 nan 8.370 nan 0.000 0.481 254 D N 2.800 123.216 120.400 0.027 0.000 2.106 254 D HA -0.196 4.439 4.640 -0.008 0.000 0.191 254 D C 1.683 177.995 176.300 0.019 0.000 0.997 254 D CA 1.376 55.398 54.000 0.038 0.000 0.834 254 D CB 0.007 40.831 40.800 0.040 0.000 0.956 254 D HN 0.476 nan 8.370 nan 0.000 0.448 255 M N 0.260 119.869 119.600 0.015 0.000 2.229 255 M HA 0.053 4.528 4.480 -0.008 0.000 0.264 255 M C 2.241 178.530 176.300 -0.018 0.000 1.063 255 M CA 0.776 56.082 55.300 0.010 0.000 1.114 255 M CB -0.975 31.635 32.600 0.018 0.000 1.387 255 M HN 0.062 nan 8.290 nan 0.000 0.420 256 A N 0.120 122.924 122.820 -0.025 0.000 1.902 256 A HA -0.149 4.167 4.320 -0.008 0.000 0.217 256 A C 2.210 179.735 177.584 -0.098 0.000 1.181 256 A CA 1.319 53.326 52.037 -0.051 0.000 0.623 256 A CB -0.819 18.160 19.000 -0.035 0.000 0.818 256 A HN 0.411 nan 8.150 nan 0.000 0.443 257 L N -0.930 120.245 121.223 -0.080 0.000 2.072 257 L HA 0.059 4.394 4.340 -0.008 0.000 0.205 257 L C 1.834 178.583 176.870 -0.201 0.000 1.079 257 L CA 1.782 56.548 54.840 -0.123 0.000 0.752 257 L CB -0.153 41.872 42.059 -0.057 0.000 0.906 257 L HN 0.366 nan 8.230 nan 0.000 0.436 258 L N -1.898 119.253 121.223 -0.121 0.000 2.731 258 L HA 0.311 4.646 4.340 -0.008 0.000 0.240 258 L C 2.033 178.937 176.870 0.058 0.000 1.120 258 L CA 0.475 55.278 54.840 -0.061 0.000 0.913 258 L CB -0.259 41.788 42.059 -0.019 0.000 1.213 258 L HN 0.265 nan 8.230 nan 0.000 0.515 259 G N -0.737 108.066 108.800 0.004 0.000 2.623 259 G HA2 -0.103 3.852 3.960 -0.008 0.000 0.214 259 G HA3 -0.103 3.852 3.960 -0.008 0.000 0.214 259 G C 0.565 175.568 174.900 0.173 0.000 1.138 259 G CA -0.256 44.894 45.100 0.083 0.000 0.794 259 G HN 0.263 nan 8.290 nan 0.000 0.535 260 F N -0.217 119.729 119.950 -0.006 0.000 2.891 260 F HA -0.171 4.350 4.527 -0.010 0.000 0.272 260 F C 1.390 177.172 175.800 -0.031 0.000 1.004 260 F CA 0.152 58.148 58.000 -0.008 0.000 0.938 260 F CB -1.226 37.766 39.000 -0.013 0.000 0.939 260 F HN 0.324 nan 8.300 nan 0.000 0.833 261 G N -0.163 108.658 108.800 0.034 0.000 2.857 261 G HA2 0.578 4.533 3.960 -0.008 0.000 0.217 261 G HA3 0.578 4.533 3.960 -0.008 0.000 0.217 261 G C 0.794 175.692 174.900 -0.003 0.000 1.357 261 G CA -0.631 44.471 45.100 0.004 0.000 1.033 261 G HN 0.188 nan 8.290 nan 0.000 0.571 262 L N -0.371 120.854 121.223 0.003 0.000 2.265 262 L HA 0.013 4.348 4.340 -0.008 0.000 0.215 262 L C 2.276 179.218 176.870 0.119 0.000 1.117 262 L CA 1.040 55.915 54.840 0.059 0.000 0.782 262 L CB -0.139 41.949 42.059 0.047 0.000 0.914 262 L HN 0.546 nan 8.230 nan 0.000 0.441 263 E N -1.021 119.213 120.200 0.058 0.000 2.465 263 E HA -0.029 4.317 4.350 -0.008 0.000 0.191 263 E C 1.673 178.284 176.600 0.018 0.000 1.053 263 E CA 0.097 56.518 56.400 0.035 0.000 0.869 263 E CB 0.167 29.868 29.700 0.002 0.000 0.977 263 E HN 0.340 nan 8.360 nan 0.000 0.483 264 T N 1.576 116.158 114.554 0.047 0.000 2.699 264 T HA -0.133 4.212 4.350 -0.008 0.000 0.268 264 T C -0.922 173.770 174.700 -0.013 0.000 1.036 264 T CA 1.158 63.246 62.100 -0.020 0.000 1.147 264 T CB -0.949 67.942 68.868 0.037 0.000 0.862 264 T HN 0.183 nan 8.240 nan 0.000 0.446 265 P HA -0.025 nan 4.420 nan 0.000 0.217 265 P C 1.495 178.770 177.300 -0.041 0.000 1.150 265 P CA 1.041 64.108 63.100 -0.054 0.000 0.832 265 P CB -0.042 31.590 31.700 -0.113 0.000 0.787 266 Q N -0.860 118.926 119.800 -0.024 0.000 2.119 266 Q HA -0.089 4.246 4.340 -0.008 0.000 0.201 266 Q C 2.094 178.077 176.000 -0.029 0.000 0.972 266 Q CA 1.247 57.037 55.803 -0.023 0.000 0.847 266 Q CB -1.214 27.516 28.738 -0.012 0.000 0.903 266 Q HN 0.080 nan 8.270 nan 0.000 0.433 267 V N 0.463 120.352 119.914 -0.042 0.000 2.358 267 V HA -0.232 3.883 4.120 -0.008 0.000 0.246 267 V C 2.059 178.122 176.094 -0.052 0.000 1.047 267 V CA 1.473 63.742 62.300 -0.053 0.000 1.035 267 V CB -0.534 31.237 31.823 -0.087 0.000 0.658 267 V HN 0.342 nan 8.190 nan 0.000 0.452 268 L N 0.198 121.385 121.223 -0.060 0.000 2.083 268 L HA -0.169 4.166 4.340 -0.008 0.000 0.209 268 L C 2.727 179.579 176.870 -0.030 0.000 1.083 268 L CA 1.571 56.384 54.840 -0.046 0.000 0.752 268 L CB -0.792 41.241 42.059 -0.043 0.000 0.899 268 L HN 0.366 nan 8.230 nan 0.000 0.433 269 A N -0.530 122.272 122.820 -0.030 0.000 1.933 269 A HA -0.278 4.037 4.320 -0.008 0.000 0.218 269 A C 2.259 179.834 177.584 -0.015 0.000 1.175 269 A CA 1.856 53.880 52.037 -0.023 0.000 0.628 269 A CB -0.489 18.497 19.000 -0.024 0.000 0.814 269 A HN 0.489 nan 8.150 nan 0.000 0.444 270 Q N -1.038 118.753 119.800 -0.014 0.000 2.123 270 Q HA -0.101 4.234 4.340 -0.008 0.000 0.199 270 Q C 1.942 177.942 176.000 -0.000 0.000 0.966 270 Q CA 1.355 57.155 55.803 -0.006 0.000 0.845 270 Q CB -0.212 28.523 28.738 -0.005 0.000 0.907 270 Q HN 0.523 nan 8.270 nan 0.000 0.439 271 L N 0.869 122.089 121.223 -0.004 0.000 2.046 271 L HA -0.152 4.183 4.340 -0.008 0.000 0.208 271 L C 2.356 179.231 176.870 0.007 0.000 1.077 271 L CA 1.977 56.820 54.840 0.005 0.000 0.747 271 L CB -0.612 41.446 42.059 -0.002 0.000 0.896 271 L HN 0.146 nan 8.230 nan 0.000 0.432 272 R N 0.241 120.741 120.500 -0.000 0.000 2.083 272 R HA -0.232 4.103 4.340 -0.008 0.000 0.237 272 R C 2.336 178.637 176.300 0.002 0.000 1.137 272 R CA 2.160 58.260 56.100 0.000 0.000 0.951 272 R CB -0.701 29.595 30.300 -0.006 0.000 0.851 272 R HN 0.637 nan 8.270 nan 0.000 0.434 273 E N -0.244 119.956 120.200 0.000 0.000 2.077 273 E HA -0.261 4.084 4.350 -0.008 0.000 0.193 273 E C 1.657 178.260 176.600 0.005 0.000 0.989 273 E CA 1.532 57.932 56.400 0.001 0.000 0.800 273 E CB -0.069 29.631 29.700 -0.001 0.000 0.746 273 E HN 0.152 nan 8.360 nan 0.000 0.452 274 K N 0.350 120.756 120.400 0.011 0.000 2.097 274 K HA -0.087 4.228 4.320 -0.008 0.000 0.206 274 K C 1.982 178.593 176.600 0.019 0.000 1.049 274 K CA 1.581 57.879 56.287 0.018 0.000 0.933 274 K CB -0.120 32.398 32.500 0.029 0.000 0.717 274 K HN 0.179 nan 8.250 nan 0.000 0.442 275 M N -0.055 119.556 119.600 0.019 0.000 2.175 275 M HA -0.124 4.351 4.480 -0.008 0.000 0.264 275 M C 1.874 178.180 176.300 0.010 0.000 1.063 275 M CA 1.644 56.956 55.300 0.019 0.000 1.119 275 M CB -0.237 32.375 32.600 0.020 0.000 1.377 275 M HN 0.190 nan 8.290 nan 0.000 0.415 276 E N 0.199 120.402 120.200 0.005 0.000 2.047 276 E HA -0.200 4.145 4.350 -0.008 0.000 0.191 276 E C 2.018 178.616 176.600 -0.004 0.000 0.987 276 E CA 1.002 57.401 56.400 -0.000 0.000 0.799 276 E CB -0.115 29.584 29.700 -0.002 0.000 0.752 276 E HN 0.528 nan 8.360 nan 0.000 0.449 277 Q N 0.102 119.899 119.800 -0.004 0.000 2.197 277 Q HA -0.158 4.178 4.340 -0.008 0.000 0.207 277 Q C 0.884 176.873 176.000 -0.018 0.000 0.984 277 Q CA 0.940 56.737 55.803 -0.010 0.000 0.869 277 Q CB -0.175 28.559 28.738 -0.007 0.000 0.906 277 Q HN 0.326 nan 8.270 nan 0.000 0.426 278 M N 0.000 119.591 119.600 -0.015 0.000 2.572 278 M HA 0.000 4.475 4.480 -0.008 0.000 0.227 278 M CA 0.000 55.285 55.300 -0.026 0.000 0.988 278 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 278 M HN 0.000 nan 8.290 nan 0.000 0.411