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 1mml_1_A DATA FIRST_RESID 24 DATA SEQUENCE TWLSDFPQAW AETGGMGLAV RQAPLIIPLK ATSTPVSIKQ YPMSQEARLG DATA SEQUENCE IKPHIQRLLD QGILVPCQSP WNTPLLPVKK PGTNDYRPVQ DLREVNKRVE DATA SEQUENCE DIHPTVPNPY NLLSGLPPSH QWYTVLDLKD AFFCLRLHPT SQPLFAFEWR DATA SEQUENCE DPEMGISGQL TWTRLPQGFK NSPTLFDEAL HRDLADFRIQ HPDLILLQYV DATA SEQUENCE DDLLLAATSE LDCQQGTRAL LQTLGNLGYR ASAKKAQICQ KQVKYLGYLL DATA SEQUENCE K 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 24 T HA 0.000 nan 4.350 nan 0.000 0.228 24 T C 0.000 174.692 174.700 -0.013 0.000 1.109 24 T CA 0.000 62.052 62.100 -0.080 0.000 1.349 24 T CB 0.000 68.729 68.868 -0.232 0.000 0.612 25 W N 1.850 123.265 121.300 0.193 0.000 2.363 25 W HA 0.357 5.018 4.660 0.001 0.000 0.296 25 W C 2.030 178.857 176.519 0.513 0.000 1.212 25 W CA 0.489 58.081 57.345 0.412 0.000 1.260 25 W CB -0.265 29.403 29.460 0.346 0.000 1.131 25 W HN 0.223 nan 8.180 nan 0.000 0.530 26 L N -0.060 121.392 121.223 0.382 0.000 2.068 26 L HA -0.183 4.158 4.340 0.001 0.000 0.204 26 L C 2.754 179.794 176.870 0.283 0.000 1.076 26 L CA 1.818 56.816 54.840 0.262 0.000 0.753 26 L CB -0.887 41.168 42.059 -0.006 0.000 0.910 26 L HN -0.047 nan 8.230 nan 0.000 0.439 27 S N -1.769 114.013 115.700 0.137 0.000 2.436 27 S HA -0.114 4.356 4.470 0.001 0.000 0.228 27 S C 1.512 176.086 174.600 -0.042 0.000 1.014 27 S CA 0.853 59.083 58.200 0.049 0.000 0.950 27 S CB -0.314 62.886 63.200 -0.000 0.000 0.784 27 S HN 0.319 nan 8.310 nan 0.000 0.504 28 D N 0.846 121.157 120.400 -0.149 0.000 2.269 28 D HA 0.113 4.754 4.640 0.001 0.000 0.208 28 D C -0.396 175.381 176.300 -0.871 0.000 0.963 28 D CA 0.759 54.413 54.000 -0.577 0.000 0.864 28 D CB -0.105 40.141 40.800 -0.923 0.000 0.936 28 D HN 0.529 nan 8.370 nan 0.000 0.505 29 F N -0.180 119.888 119.950 0.197 0.000 2.593 29 F HA 0.258 4.786 4.527 0.001 0.000 0.336 29 F C -1.730 174.175 175.800 0.176 0.000 1.491 29 F CA -1.736 56.347 58.000 0.139 0.000 1.114 29 F CB 1.515 40.561 39.000 0.075 0.000 1.468 29 F HN -0.188 nan 8.300 nan 0.000 0.579 30 P HA -0.169 nan 4.420 nan 0.000 0.220 30 P C 1.124 178.550 177.300 0.212 0.000 1.148 30 P CA 1.302 64.558 63.100 0.260 0.000 0.803 30 P CB 0.488 32.276 31.700 0.147 0.000 0.782 31 Q N -0.921 118.964 119.800 0.142 0.000 2.425 31 Q HA 0.146 4.487 4.340 0.001 0.000 0.204 31 Q C 1.892 177.913 176.000 0.036 0.000 0.933 31 Q CA 0.567 56.425 55.803 0.092 0.000 0.939 31 Q CB -0.127 28.653 28.738 0.070 0.000 1.044 31 Q HN 0.220 nan 8.270 nan 0.000 0.513 32 A N -0.923 121.861 122.820 -0.059 0.000 2.178 32 A HA 0.044 4.365 4.320 0.001 0.000 0.211 32 A C 0.034 177.413 177.584 -0.341 0.000 1.157 32 A CA -0.070 51.782 52.037 -0.308 0.000 0.780 32 A CB 0.036 18.662 19.000 -0.623 0.000 0.828 32 A HN 0.223 nan 8.150 nan 0.000 0.476 33 W N -1.973 119.393 121.300 0.111 0.000 2.606 33 W HA 0.577 5.239 4.660 0.002 0.000 0.332 33 W C 1.160 177.720 176.519 0.068 0.000 1.052 33 W CA -0.424 56.972 57.345 0.085 0.000 1.223 33 W CB 1.683 31.201 29.460 0.097 0.000 1.383 33 W HN 0.088 nan 8.180 nan 0.000 0.524 34 A N 1.520 124.530 122.820 0.317 0.000 1.940 34 A HA -0.239 4.082 4.320 0.001 0.000 0.219 34 A C 1.695 179.379 177.584 0.167 0.000 1.176 34 A CA 1.996 54.145 52.037 0.187 0.000 0.631 34 A CB -0.343 18.740 19.000 0.137 0.000 0.814 34 A HN 0.765 nan 8.150 nan 0.000 0.446 35 E N -0.614 119.694 120.200 0.181 0.000 2.110 35 E HA -0.114 4.237 4.350 0.001 0.000 0.193 35 E C 2.089 178.762 176.600 0.122 0.000 0.988 35 E CA 1.936 58.404 56.400 0.113 0.000 0.804 35 E CB -0.264 29.468 29.700 0.053 0.000 0.745 35 E HN 0.833 nan 8.360 nan 0.000 0.458 36 T N -4.663 110.002 114.554 0.185 0.000 2.971 36 T HA 0.218 4.569 4.350 0.001 0.000 0.252 36 T C 1.582 176.370 174.700 0.148 0.000 1.022 36 T CA 0.255 62.453 62.100 0.163 0.000 0.980 36 T CB 0.721 69.720 68.868 0.218 0.000 1.044 36 T HN 0.141 nan 8.240 nan 0.000 0.501 37 G N 0.299 109.195 108.800 0.160 0.000 3.377 37 G HA2 0.557 4.518 3.960 0.001 0.000 0.257 37 G HA3 0.557 4.518 3.960 0.001 0.000 0.257 37 G C 0.843 175.800 174.900 0.094 0.000 1.038 37 G CA 0.069 45.242 45.100 0.122 0.000 0.809 37 G HN 0.914 nan 8.290 nan 0.000 0.526 38 G N 0.275 109.131 108.800 0.094 0.000 2.698 38 G HA2 -0.168 3.793 3.960 0.001 0.000 0.233 38 G HA3 -0.168 3.793 3.960 0.001 0.000 0.233 38 G C 0.110 175.060 174.900 0.083 0.000 1.352 38 G CA -0.005 45.142 45.100 0.078 0.000 0.879 38 G HN 0.830 nan 8.290 nan 0.000 0.567 39 M N 1.088 120.735 119.600 0.078 0.000 2.233 39 M HA 0.577 5.058 4.480 0.001 0.000 0.350 39 M C 1.133 177.479 176.300 0.078 0.000 1.176 39 M CA 0.682 56.038 55.300 0.092 0.000 1.150 39 M CB 0.638 33.303 32.600 0.109 0.000 1.530 39 M HN 1.319 nan 8.290 nan 0.000 0.459 40 G N 3.150 112.000 108.800 0.085 0.000 2.588 40 G HA2 0.550 4.511 3.960 0.001 0.000 0.281 40 G HA3 0.550 4.511 3.960 0.001 0.000 0.281 40 G C -1.735 173.183 174.900 0.029 0.000 1.236 40 G CA -0.663 44.464 45.100 0.045 0.000 0.969 40 G HN 0.770 nan 8.290 nan 0.000 0.504 41 L N -0.235 120.963 121.223 -0.041 0.000 2.661 41 L HA 0.629 4.970 4.340 0.001 0.000 0.263 41 L C 0.070 176.848 176.870 -0.154 0.000 0.956 41 L CA -0.570 54.242 54.840 -0.045 0.000 0.918 41 L CB 1.283 43.332 42.059 -0.017 0.000 1.280 41 L HN 0.810 nan 8.230 nan 0.000 0.416 42 A N 4.040 126.737 122.820 -0.206 0.000 2.438 42 A HA 0.439 4.760 4.320 0.001 0.000 0.280 42 A C 1.250 178.743 177.584 -0.151 0.000 1.160 42 A CA 0.245 52.064 52.037 -0.364 0.000 0.821 42 A CB 0.081 18.892 19.000 -0.315 0.000 1.101 42 A HN 1.510 nan 8.150 nan 0.000 0.515 43 V N 1.773 121.610 119.914 -0.128 0.000 2.667 43 V HA -0.109 4.012 4.120 0.001 0.000 0.252 43 V C 1.655 177.738 176.094 -0.019 0.000 1.065 43 V CA 1.623 63.893 62.300 -0.051 0.000 1.083 43 V CB -0.709 31.092 31.823 -0.037 0.000 0.692 43 V HN 0.824 nan 8.190 nan 0.000 0.468 44 R N -0.034 120.460 120.500 -0.009 0.000 2.317 44 R HA 0.227 4.568 4.340 0.001 0.000 0.208 44 R C 0.209 176.527 176.300 0.030 0.000 0.914 44 R CA -0.052 56.059 56.100 0.019 0.000 1.060 44 R CB 0.046 30.368 30.300 0.037 0.000 1.015 44 R HN 0.518 nan 8.270 nan 0.000 0.498 45 Q N 0.894 120.710 119.800 0.025 0.000 2.303 45 Q HA 0.349 4.690 4.340 0.001 0.000 0.257 45 Q C -0.440 175.589 176.000 0.048 0.000 0.941 45 Q CA -0.254 55.577 55.803 0.046 0.000 0.931 45 Q CB 1.802 30.577 28.738 0.062 0.000 1.215 45 Q HN 0.116 nan 8.270 nan 0.000 0.437 46 A N 4.992 127.845 122.820 0.055 0.000 2.407 46 A HA 0.454 4.775 4.320 0.001 0.000 0.248 46 A C -2.002 175.633 177.584 0.084 0.000 1.082 46 A CA -1.068 51.008 52.037 0.065 0.000 0.785 46 A CB -0.347 18.693 19.000 0.067 0.000 1.020 46 A HN 0.432 nan 8.150 nan 0.000 0.489 47 P HA 0.127 nan 4.420 nan 0.000 0.262 47 P C -0.707 176.687 177.300 0.157 0.000 1.182 47 P CA 0.386 63.559 63.100 0.122 0.000 0.761 47 P CB 0.202 31.969 31.700 0.112 0.000 0.795 48 L N 4.122 125.426 121.223 0.136 0.000 2.380 48 L HA 0.268 4.609 4.340 0.001 0.000 0.273 48 L C 0.656 177.605 176.870 0.131 0.000 1.138 48 L CA -0.193 54.718 54.840 0.118 0.000 0.832 48 L CB 0.150 42.275 42.059 0.110 0.000 1.124 48 L HN 0.269 nan 8.230 nan 0.000 0.454 49 I N 4.176 124.784 120.570 0.064 0.000 2.336 49 I HA 0.231 4.402 4.170 0.001 0.000 0.292 49 I C -0.293 175.848 176.117 0.040 0.000 0.991 49 I CA -0.543 60.767 61.300 0.017 0.000 1.227 49 I CB 1.620 39.559 38.000 -0.102 0.000 1.366 49 I HN 0.331 nan 8.210 nan 0.000 0.466 50 I N 8.639 129.236 120.570 0.045 0.000 2.291 50 I HA 0.263 4.434 4.170 0.001 0.000 0.290 50 I C -1.865 174.268 176.117 0.026 0.000 1.050 50 I CA -2.704 58.635 61.300 0.064 0.000 1.245 50 I CB 0.219 38.239 38.000 0.034 0.000 1.405 50 I HN 0.305 nan 8.210 nan 0.000 0.478 51 P HA 0.280 nan 4.420 nan 0.000 0.276 51 P C -0.586 176.735 177.300 0.035 0.000 1.235 51 P CA -0.301 62.815 63.100 0.027 0.000 0.772 51 P CB 1.333 33.047 31.700 0.023 0.000 0.871 52 L N 2.900 124.144 121.223 0.035 0.000 2.357 52 L HA 0.338 4.679 4.340 0.001 0.000 0.273 52 L C 1.184 178.089 176.870 0.058 0.000 1.080 52 L CA -0.974 53.901 54.840 0.057 0.000 0.803 52 L CB 0.744 42.861 42.059 0.097 0.000 1.174 52 L HN 0.279 nan 8.230 nan 0.000 0.443 53 K N 1.129 121.569 120.400 0.066 0.000 2.489 53 K HA -0.003 4.318 4.320 0.001 0.000 0.278 53 K C 0.988 177.619 176.600 0.051 0.000 1.000 53 K CA 0.264 56.583 56.287 0.053 0.000 1.012 53 K CB 0.872 33.406 32.500 0.057 0.000 0.903 53 K HN 0.776 nan 8.250 nan 0.000 0.485 54 A N 2.616 125.458 122.820 0.037 0.000 1.997 54 A HA -0.186 4.134 4.320 0.001 0.000 0.221 54 A C 1.793 179.397 177.584 0.033 0.000 1.172 54 A CA 2.332 54.388 52.037 0.032 0.000 0.645 54 A CB -0.614 18.400 19.000 0.023 0.000 0.813 54 A HN 0.858 nan 8.150 nan 0.000 0.454 55 T N -3.664 110.910 114.554 0.033 0.000 3.092 55 T HA 0.346 4.696 4.350 0.001 0.000 0.258 55 T C 0.528 175.246 174.700 0.031 0.000 1.031 55 T CA 0.328 62.444 62.100 0.026 0.000 0.925 55 T CB -0.043 68.838 68.868 0.021 0.000 1.036 55 T HN 0.119 nan 8.240 nan 0.000 0.544 56 S N 2.245 117.977 115.700 0.054 0.000 2.576 56 S HA 0.493 4.964 4.470 0.001 0.000 0.276 56 S C 0.182 174.801 174.600 0.031 0.000 1.339 56 S CA -0.327 57.915 58.200 0.070 0.000 1.039 56 S CB 0.783 64.075 63.200 0.153 0.000 0.902 56 S HN 0.540 nan 8.310 nan 0.000 0.516 57 T N 4.012 118.541 114.554 -0.041 0.000 2.908 57 T HA 0.491 4.842 4.350 0.001 0.000 0.290 57 T C -2.688 171.726 174.700 -0.477 0.000 1.034 57 T CA -1.427 60.571 62.100 -0.171 0.000 1.010 57 T CB 1.490 70.272 68.868 -0.144 0.000 1.068 57 T HN 0.244 nan 8.240 nan 0.000 0.481 58 P HA 0.281 nan 4.420 nan 0.000 0.266 58 P C -1.108 175.608 177.300 -0.974 0.000 1.195 58 P CA -0.292 61.751 63.100 -1.762 0.000 0.768 58 P CB 0.513 31.373 31.700 -1.399 0.000 0.838 59 V N 2.537 121.936 119.914 -0.858 0.000 2.656 59 V HA 0.481 4.602 4.120 0.001 0.000 0.307 59 V C -0.669 175.368 176.094 -0.095 0.000 1.051 59 V CA -0.359 61.770 62.300 -0.285 0.000 0.893 59 V CB 2.125 33.901 31.823 -0.079 0.000 0.999 59 V HN 0.455 nan 8.190 nan 0.000 0.426 60 S N 7.047 122.719 115.700 -0.046 0.000 2.594 60 S HA 0.601 5.072 4.470 0.001 0.000 0.322 60 S C -0.687 173.946 174.600 0.055 0.000 1.085 60 S CA -0.662 57.555 58.200 0.028 0.000 1.116 60 S CB 0.153 63.351 63.200 -0.004 0.000 0.979 60 S HN 0.523 nan 8.310 nan 0.000 0.465 61 I N 4.519 125.148 120.570 0.099 0.000 2.440 61 I HA 0.390 4.561 4.170 0.001 0.000 0.294 61 I C 0.667 176.846 176.117 0.104 0.000 0.995 61 I CA -0.855 60.504 61.300 0.099 0.000 1.306 61 I CB 0.936 39.008 38.000 0.121 0.000 1.407 61 I HN 0.442 nan 8.210 nan 0.000 0.501 62 K N 3.830 124.286 120.400 0.093 0.000 2.382 62 K HA 0.091 4.412 4.320 0.001 0.000 0.275 62 K C -0.046 176.630 176.600 0.125 0.000 1.009 62 K CA -0.336 56.009 56.287 0.097 0.000 0.970 62 K CB 0.562 33.117 32.500 0.091 0.000 0.934 62 K HN 0.434 nan 8.250 nan 0.000 0.479 63 Q N 2.783 122.655 119.800 0.119 0.000 2.314 63 Q HA 0.106 4.447 4.340 0.001 0.000 0.259 63 Q C -1.564 174.516 176.000 0.134 0.000 0.951 63 Q CA -0.461 55.427 55.803 0.142 0.000 0.909 63 Q CB 0.517 29.339 28.738 0.140 0.000 1.236 63 Q HN 0.398 nan 8.270 nan 0.000 0.444 64 Y N 6.444 126.776 120.300 0.054 0.000 2.377 64 Y HA 0.330 4.881 4.550 0.001 0.000 0.330 64 Y C -1.886 174.030 175.900 0.026 0.000 1.108 64 Y CA -2.144 55.977 58.100 0.036 0.000 1.308 64 Y CB 0.731 39.212 38.460 0.036 0.000 1.216 64 Y HN 0.625 nan 8.280 nan 0.000 0.518 65 P HA -0.067 nan 4.420 nan 0.000 0.260 65 P C -0.605 176.645 177.300 -0.083 0.000 1.185 65 P CA 0.738 63.681 63.100 -0.263 0.000 0.763 65 P CB 0.263 31.728 31.700 -0.392 0.000 0.776 66 M N 1.911 121.492 119.600 -0.031 0.000 2.235 66 M HA 0.126 4.607 4.480 0.001 0.000 0.351 66 M C 1.170 177.451 176.300 -0.032 0.000 1.178 66 M CA -0.164 55.140 55.300 0.006 0.000 1.143 66 M CB 0.763 33.357 32.600 -0.011 0.000 1.530 66 M HN 0.362 nan 8.290 nan 0.000 0.461 67 S N 1.587 117.285 115.700 -0.003 0.000 2.576 67 S HA 0.045 4.516 4.470 0.001 0.000 0.276 67 S C 0.766 175.340 174.600 -0.044 0.000 1.339 67 S CA -0.504 57.689 58.200 -0.012 0.000 1.039 67 S CB 1.254 64.470 63.200 0.027 0.000 0.902 67 S HN 0.764 nan 8.310 nan 0.000 0.516 68 Q N 1.227 121.007 119.800 -0.034 0.000 2.242 68 Q HA -0.239 4.102 4.340 0.001 0.000 0.211 68 Q C 1.672 177.658 176.000 -0.024 0.000 0.992 68 Q CA 2.619 58.403 55.803 -0.033 0.000 0.889 68 Q CB -0.290 28.441 28.738 -0.012 0.000 0.913 68 Q HN 0.953 nan 8.270 nan 0.000 0.422 69 E N -1.322 118.872 120.200 -0.011 0.000 2.122 69 E HA 0.023 4.374 4.350 0.001 0.000 0.190 69 E C 1.724 178.242 176.600 -0.137 0.000 0.977 69 E CA 0.887 57.299 56.400 0.020 0.000 0.820 69 E CB -0.153 29.613 29.700 0.111 0.000 0.770 69 E HN 0.392 nan 8.360 nan 0.000 0.462 70 A N 1.221 123.836 122.820 -0.342 0.000 1.930 70 A HA -0.071 4.249 4.320 0.001 0.000 0.215 70 A C 2.118 179.475 177.584 -0.378 0.000 1.176 70 A CA 1.108 52.616 52.037 -0.882 0.000 0.632 70 A CB -0.311 18.311 19.000 -0.628 0.000 0.819 70 A HN 0.065 nan 8.150 nan 0.000 0.445 71 R N -0.781 119.638 120.500 -0.135 0.000 2.105 71 R HA -0.069 4.272 4.340 0.001 0.000 0.239 71 R C 1.624 177.983 176.300 0.100 0.000 1.135 71 R CA 1.489 57.602 56.100 0.021 0.000 0.967 71 R CB -0.281 29.972 30.300 -0.077 0.000 0.861 71 R HN 0.467 nan 8.270 nan 0.000 0.442 72 L N -1.015 120.226 121.223 0.031 0.000 2.341 72 L HA 0.098 4.439 4.340 0.001 0.000 0.214 72 L C 2.208 179.131 176.870 0.089 0.000 1.115 72 L CA 1.014 55.896 54.840 0.070 0.000 0.820 72 L CB 0.050 42.142 42.059 0.054 0.000 0.944 72 L HN 0.304 nan 8.230 nan 0.000 0.452 73 G N -0.655 108.191 108.800 0.077 0.000 2.464 73 G HA2 -0.092 3.868 3.960 0.001 0.000 0.217 73 G HA3 -0.092 3.868 3.960 0.001 0.000 0.217 73 G C 1.552 176.570 174.900 0.196 0.000 1.138 73 G CA 0.327 45.552 45.100 0.209 0.000 0.793 73 G HN 0.294 nan 8.290 nan 0.000 0.539 74 I N 0.204 120.868 120.570 0.157 0.000 2.867 74 I HA 0.035 4.206 4.170 0.001 0.000 0.265 74 I C 2.563 178.755 176.117 0.125 0.000 1.162 74 I CA 0.567 62.000 61.300 0.221 0.000 1.471 74 I CB 0.044 38.165 38.000 0.201 0.000 1.123 74 I HN 0.156 nan 8.210 nan 0.000 0.440 75 K N 2.094 122.603 120.400 0.181 0.000 2.127 75 K HA -0.184 4.137 4.320 0.001 0.000 0.208 75 K C -0.839 175.749 176.600 -0.019 0.000 1.047 75 K CA 1.737 58.114 56.287 0.150 0.000 0.927 75 K CB -0.932 31.760 32.500 0.320 0.000 0.716 75 K HN 0.172 nan 8.250 nan 0.000 0.450 76 P HA -0.094 nan 4.420 nan 0.000 0.220 76 P C 0.354 177.501 177.300 -0.255 0.000 1.148 76 P CA 1.385 64.371 63.100 -0.191 0.000 0.803 76 P CB -0.050 31.493 31.700 -0.262 0.000 0.782 77 H N -1.414 117.642 119.070 -0.024 0.000 2.403 77 H HA 0.018 4.575 4.556 0.001 0.000 0.298 77 H C 1.867 177.135 175.328 -0.100 0.000 1.059 77 H CA 0.572 56.602 56.048 -0.030 0.000 1.363 77 H CB -0.431 29.329 29.762 -0.003 0.000 1.410 77 H HN -0.031 nan 8.280 nan 0.000 0.528 78 I N 0.857 121.359 120.570 -0.113 0.000 2.226 78 I HA -0.221 3.950 4.170 0.001 0.000 0.245 78 I C 2.349 178.341 176.117 -0.207 0.000 1.100 78 I CA 1.171 62.292 61.300 -0.298 0.000 1.374 78 I CB -0.893 36.690 38.000 -0.696 0.000 1.057 78 I HN 0.359 nan 8.210 nan 0.000 0.413 79 Q N 1.083 120.805 119.800 -0.130 0.000 2.050 79 Q HA -0.215 4.126 4.340 0.001 0.000 0.202 79 Q C 2.413 178.375 176.000 -0.063 0.000 0.980 79 Q CA 1.642 57.400 55.803 -0.075 0.000 0.840 79 Q CB -0.308 28.407 28.738 -0.039 0.000 0.898 79 Q HN 0.456 nan 8.270 nan 0.000 0.424 80 R N -0.511 119.961 120.500 -0.046 0.000 2.075 80 R HA -0.127 4.214 4.340 0.001 0.000 0.232 80 R C 2.199 178.483 176.300 -0.027 0.000 1.126 80 R CA 0.978 57.067 56.100 -0.018 0.000 0.963 80 R CB -0.148 30.163 30.300 0.018 0.000 0.858 80 R HN 0.169 nan 8.270 nan 0.000 0.435 81 L N 1.108 122.305 121.223 -0.043 0.000 2.046 81 L HA -0.131 4.210 4.340 0.001 0.000 0.208 81 L C 2.293 179.082 176.870 -0.135 0.000 1.077 81 L CA 1.465 56.251 54.840 -0.090 0.000 0.747 81 L CB -0.880 41.099 42.059 -0.133 0.000 0.896 81 L HN 0.277 nan 8.230 nan 0.000 0.432 82 L N -0.975 120.160 121.223 -0.146 0.000 2.012 82 L HA -0.258 4.083 4.340 0.001 0.000 0.210 82 L C 2.339 179.155 176.870 -0.090 0.000 1.073 82 L CA 1.329 56.086 54.840 -0.138 0.000 0.748 82 L CB -0.518 41.467 42.059 -0.124 0.000 0.891 82 L HN 0.294 nan 8.230 nan 0.000 0.431 83 D N -0.288 120.072 120.400 -0.066 0.000 2.123 83 D HA -0.208 4.433 4.640 0.001 0.000 0.196 83 D C 2.079 178.356 176.300 -0.038 0.000 0.992 83 D CA 1.252 55.227 54.000 -0.042 0.000 0.833 83 D CB -0.018 40.766 40.800 -0.027 0.000 0.954 83 D HN 0.442 nan 8.370 nan 0.000 0.455 84 Q N -0.714 119.062 119.800 -0.041 0.000 2.482 84 Q HA 0.134 4.475 4.340 0.001 0.000 0.209 84 Q C 1.133 177.102 176.000 -0.052 0.000 0.961 84 Q CA 0.567 56.349 55.803 -0.034 0.000 0.945 84 Q CB 0.590 29.313 28.738 -0.024 0.000 1.012 84 Q HN 0.327 nan 8.270 nan 0.000 0.515 85 G N 1.116 109.873 108.800 -0.072 0.000 2.148 85 G HA2 -0.280 3.681 3.960 0.001 0.000 0.254 85 G HA3 -0.280 3.681 3.960 0.001 0.000 0.254 85 G C 0.691 175.527 174.900 -0.107 0.000 0.981 85 G CA 0.334 45.385 45.100 -0.081 0.000 0.670 85 G HN 0.426 nan 8.290 nan 0.000 0.528 86 I N -0.454 120.030 120.570 -0.144 0.000 2.716 86 I HA 0.218 4.389 4.170 0.001 0.000 0.259 86 I C 1.225 177.201 176.117 -0.235 0.000 1.172 86 I CA 0.801 61.987 61.300 -0.190 0.000 1.478 86 I CB -0.002 37.824 38.000 -0.290 0.000 1.104 86 I HN 0.112 nan 8.210 nan 0.000 0.439 87 L N 1.308 122.347 121.223 -0.308 0.000 2.346 87 L HA 0.548 4.889 4.340 0.001 0.000 0.274 87 L C -0.697 176.006 176.870 -0.277 0.000 1.007 87 L CA -0.766 53.824 54.840 -0.417 0.000 0.818 87 L CB 2.095 43.842 42.059 -0.520 0.000 1.284 87 L HN -0.179 nan 8.230 nan 0.000 0.424 88 V N 0.428 120.185 119.914 -0.263 0.000 3.078 88 V HA 0.660 4.780 4.120 0.001 0.000 0.311 88 V C -2.773 173.203 176.094 -0.197 0.000 1.138 88 V CA -2.625 59.564 62.300 -0.185 0.000 1.007 88 V CB 1.755 33.503 31.823 -0.124 0.000 1.045 88 V HN 0.455 nan 8.190 nan 0.000 0.432 89 P HA 0.475 nan 4.420 nan 0.000 0.269 89 P C -0.370 176.868 177.300 -0.103 0.000 1.209 89 P CA 0.041 63.067 63.100 -0.124 0.000 0.776 89 P CB 0.462 32.117 31.700 -0.075 0.000 0.876 90 C N 0.520 119.762 119.300 -0.096 0.000 3.314 90 C HA 0.601 5.062 4.460 0.001 0.000 0.344 90 C C -1.807 173.159 174.990 -0.039 0.000 1.461 90 C CA -0.663 58.319 59.018 -0.059 0.000 1.249 90 C CB 1.491 29.198 27.740 -0.054 0.000 1.632 90 C HN 0.365 nan 8.230 nan 0.000 0.452 91 Q N 1.434 121.226 119.800 -0.014 0.000 2.310 91 Q HA 0.724 5.065 4.340 0.001 0.000 0.270 91 Q C -0.897 175.120 176.000 0.029 0.000 1.025 91 Q CA 0.354 56.158 55.803 0.002 0.000 0.772 91 Q CB 1.974 30.713 28.738 0.002 0.000 1.253 91 Q HN 0.969 nan 8.270 nan 0.000 0.450 92 S N 2.408 118.138 115.700 0.050 0.000 2.549 92 S HA 0.637 5.108 4.470 0.001 0.000 0.280 92 S C -2.093 172.560 174.600 0.089 0.000 1.109 92 S CA -1.338 56.924 58.200 0.103 0.000 0.905 92 S CB 1.279 64.571 63.200 0.153 0.000 1.081 92 S HN 0.343 nan 8.310 nan 0.000 0.477 93 P HA 0.146 nan 4.420 nan 0.000 0.245 93 P C -0.547 176.679 177.300 -0.124 0.000 1.212 93 P CA 0.248 63.311 63.100 -0.061 0.000 0.774 93 P CB -0.030 31.579 31.700 -0.151 0.000 0.999 94 W N 0.901 122.197 121.300 -0.008 0.000 2.512 94 W HA 0.509 5.169 4.660 0.001 0.000 0.335 94 W C 0.247 176.784 176.519 0.030 0.000 1.088 94 W CA -0.181 57.163 57.345 -0.003 0.000 1.236 94 W CB 0.840 30.279 29.460 -0.036 0.000 1.307 94 W HN -0.185 nan 8.180 nan 0.000 0.567 95 N N 0.449 119.338 118.700 0.315 0.000 2.452 95 N HA 0.485 5.226 4.740 0.001 0.000 0.277 95 N C -1.446 174.220 175.510 0.260 0.000 1.078 95 N CA -0.431 52.772 53.050 0.255 0.000 0.947 95 N CB 1.347 39.940 38.487 0.176 0.000 1.655 95 N HN 0.321 nan 8.380 nan 0.000 0.490 96 T N 0.296 115.022 114.554 0.287 0.000 2.907 96 T HA 0.683 5.034 4.350 0.001 0.000 0.292 96 T C -2.975 171.875 174.700 0.251 0.000 1.043 96 T CA -1.844 60.407 62.100 0.252 0.000 1.003 96 T CB 2.116 71.133 68.868 0.248 0.000 1.084 96 T HN 0.233 nan 8.240 nan 0.000 0.483 97 P HA 0.416 nan 4.420 nan 0.000 0.278 97 P C -1.054 176.324 177.300 0.130 0.000 1.238 97 P CA -0.688 62.515 63.100 0.172 0.000 0.794 97 P CB 0.826 32.610 31.700 0.141 0.000 0.955 98 L N 3.168 124.461 121.223 0.117 0.000 2.309 98 L HA 0.419 4.760 4.340 0.001 0.000 0.282 98 L C -0.666 176.251 176.870 0.078 0.000 1.036 98 L CA -0.444 54.414 54.840 0.031 0.000 0.806 98 L CB 0.744 42.808 42.059 0.009 0.000 1.220 98 L HN 0.213 nan 8.230 nan 0.000 0.429 99 L N 6.359 127.616 121.223 0.057 0.000 2.346 99 L HA 0.589 4.930 4.340 0.001 0.000 0.276 99 L C -2.224 174.695 176.870 0.083 0.000 1.006 99 L CA -1.467 53.418 54.840 0.075 0.000 0.817 99 L CB 1.680 43.776 42.059 0.062 0.000 1.272 99 L HN 0.469 nan 8.230 nan 0.000 0.421 100 P HA 0.123 nan 4.420 nan 0.000 0.277 100 P C -0.560 176.884 177.300 0.240 0.000 1.354 100 P CA -0.199 62.991 63.100 0.150 0.000 0.891 100 P CB 0.743 32.486 31.700 0.071 0.000 1.058 101 V N 5.689 125.721 119.914 0.196 0.000 2.322 101 V HA 0.053 4.174 4.120 0.001 0.000 0.258 101 V C 0.834 177.019 176.094 0.151 0.000 1.074 101 V CA -0.579 61.803 62.300 0.137 0.000 0.909 101 V CB -0.686 31.172 31.823 0.059 0.000 1.090 101 V HN 0.516 nan 8.190 nan 0.000 0.486 102 K N 5.130 125.604 120.400 0.123 0.000 2.456 102 K HA -0.173 4.148 4.320 0.001 0.000 0.254 102 K C 0.093 176.493 176.600 -0.333 0.000 1.032 102 K CA 0.773 57.038 56.287 -0.037 0.000 1.133 102 K CB 0.068 32.572 32.500 0.007 0.000 0.755 102 K HN 0.542 nan 8.250 nan 0.000 0.469 103 K N 2.383 122.320 120.400 -0.771 0.000 1.829 103 K HA 0.374 4.695 4.320 0.001 0.000 0.259 103 K C -2.090 174.233 176.600 -0.463 0.000 0.791 103 K CA -1.064 54.845 56.287 -0.630 0.000 0.608 103 K CB -0.731 31.300 32.500 -0.781 0.000 2.080 103 K HN 0.208 nan 8.250 nan 0.000 0.695 104 P HA 0.142 nan 4.420 nan 0.000 0.285 104 P C -0.323 177.026 177.300 0.083 0.000 1.372 104 P CA 0.136 63.185 63.100 -0.085 0.000 0.764 104 P CB -0.197 31.486 31.700 -0.027 0.000 1.744 105 G N -3.198 105.725 108.800 0.204 0.000 2.701 105 G HA2 0.488 4.449 3.960 0.001 0.000 0.300 105 G HA3 0.488 4.449 3.960 0.001 0.000 0.300 105 G C -0.383 174.674 174.900 0.262 0.000 1.410 105 G CA 0.197 45.497 45.100 0.334 0.000 1.014 105 G HN 0.308 nan 8.290 nan 0.000 0.509 106 T N 0.417 115.141 114.554 0.283 0.000 10.376 106 T HA -0.277 4.074 4.350 0.001 0.000 0.366 106 T C 0.896 175.739 174.700 0.239 0.000 1.790 106 T CA 1.743 63.953 62.100 0.183 0.000 2.837 106 T CB -1.325 67.608 68.868 0.108 0.000 2.485 106 T HN 0.801 nan 8.240 nan 0.000 0.947 107 N N 2.846 121.718 118.700 0.287 0.000 2.416 107 N HA 0.275 5.016 4.740 0.001 0.000 0.265 107 N C -0.935 174.714 175.510 0.232 0.000 1.195 107 N CA -0.186 52.972 53.050 0.181 0.000 0.943 107 N CB 0.362 38.873 38.487 0.041 0.000 1.115 107 N HN 0.192 nan 8.380 nan 0.000 0.481 108 D N 3.005 123.523 120.400 0.196 0.000 5.758 108 D HA -0.199 4.442 4.640 0.001 0.000 0.222 108 D C -0.339 176.074 176.300 0.189 0.000 1.450 108 D CA 1.165 55.293 54.000 0.212 0.000 0.892 108 D CB -0.450 40.421 40.800 0.120 0.000 1.395 108 D HN 0.384 nan 8.370 nan 0.000 0.804 109 Y N 1.097 121.474 120.300 0.128 0.000 2.645 109 Y HA 0.586 5.137 4.550 0.001 0.000 0.341 109 Y C 1.326 177.307 175.900 0.135 0.000 1.234 109 Y CA -1.106 57.060 58.100 0.110 0.000 1.352 109 Y CB 0.923 39.448 38.460 0.108 0.000 1.556 109 Y HN 0.232 nan 8.280 nan 0.000 0.607 110 R N -0.027 120.623 120.500 0.250 0.000 2.739 110 R HA 0.578 4.919 4.340 0.001 0.000 0.271 110 R C -3.449 172.878 176.300 0.044 0.000 1.010 110 R CA -2.124 53.988 56.100 0.020 0.000 0.897 110 R CB 2.054 32.242 30.300 -0.186 0.000 1.236 110 R HN 0.220 nan 8.270 nan 0.000 0.466 111 P HA 0.221 nan 4.420 nan 0.000 0.292 111 P C -0.897 176.392 177.300 -0.018 0.000 1.287 111 P CA -0.536 62.562 63.100 -0.003 0.000 0.800 111 P CB 1.716 33.392 31.700 -0.040 0.000 0.945 112 V N 4.000 123.909 119.914 -0.008 0.000 2.588 112 V HA 0.319 4.439 4.120 0.001 0.000 0.304 112 V C 0.132 176.220 176.094 -0.011 0.000 1.042 112 V CA -0.602 61.693 62.300 -0.008 0.000 0.877 112 V CB 1.958 33.784 31.823 0.004 0.000 0.996 112 V HN 0.528 nan 8.190 nan 0.000 0.425 113 Q N 2.375 122.172 119.800 -0.005 0.000 2.256 113 Q HA 0.315 4.656 4.340 0.001 0.000 0.257 113 Q C -1.010 175.026 176.000 0.060 0.000 0.936 113 Q CA -0.599 55.217 55.803 0.021 0.000 0.903 113 Q CB 1.469 30.248 28.738 0.068 0.000 1.263 113 Q HN 0.759 nan 8.270 nan 0.000 0.440 114 D N 4.409 124.859 120.400 0.083 0.000 2.380 114 D HA 0.134 4.775 4.640 0.001 0.000 0.230 114 D C -0.108 176.265 176.300 0.121 0.000 1.154 114 D CA -0.014 54.038 54.000 0.088 0.000 0.859 114 D CB 0.712 41.559 40.800 0.079 0.000 1.045 114 D HN 0.625 nan 8.370 nan 0.000 0.495 115 L N 4.092 125.393 121.223 0.129 0.000 2.741 115 L HA 0.229 4.570 4.340 0.001 0.000 0.237 115 L C 2.274 179.237 176.870 0.154 0.000 1.178 115 L CA -0.304 54.639 54.840 0.170 0.000 0.973 115 L CB 0.033 42.226 42.059 0.222 0.000 1.255 115 L HN 0.347 nan 8.230 nan 0.000 0.498 116 R N 0.930 121.502 120.500 0.120 0.000 2.119 116 R HA -0.208 4.133 4.340 0.001 0.000 0.246 116 R C 1.671 178.043 176.300 0.119 0.000 1.146 116 R CA 1.727 57.890 56.100 0.104 0.000 0.962 116 R CB 0.134 30.483 30.300 0.081 0.000 0.863 116 R HN 0.364 nan 8.270 nan 0.000 0.442 117 E N -0.158 120.125 120.200 0.138 0.000 2.208 117 E HA -0.098 4.253 4.350 0.001 0.000 0.193 117 E C 2.023 178.747 176.600 0.206 0.000 0.988 117 E CA 0.876 57.373 56.400 0.161 0.000 0.828 117 E CB 0.113 29.916 29.700 0.171 0.000 0.763 117 E HN 0.258 nan 8.360 nan 0.000 0.478 118 V N 2.107 122.127 119.914 0.177 0.000 2.407 118 V HA -0.169 3.952 4.120 0.001 0.000 0.245 118 V C 1.907 178.074 176.094 0.122 0.000 1.041 118 V CA 1.187 63.535 62.300 0.080 0.000 1.040 118 V CB -0.460 31.305 31.823 -0.096 0.000 0.671 118 V HN 0.161 nan 8.190 nan 0.000 0.455 119 N N 0.702 119.507 118.700 0.175 0.000 2.094 119 N HA -0.205 4.536 4.740 0.001 0.000 0.191 119 N C 1.789 177.364 175.510 0.108 0.000 1.023 119 N CA 1.425 54.575 53.050 0.165 0.000 0.857 119 N CB -0.327 38.231 38.487 0.119 0.000 1.013 119 N HN 0.474 nan 8.380 nan 0.000 0.426 120 K N 0.354 120.816 120.400 0.104 0.000 2.209 120 K HA 0.005 4.326 4.320 0.001 0.000 0.204 120 K C 1.549 178.208 176.600 0.098 0.000 1.048 120 K CA 0.912 57.252 56.287 0.089 0.000 0.940 120 K CB 0.093 32.649 32.500 0.094 0.000 0.729 120 K HN 0.179 nan 8.250 nan 0.000 0.451 121 R N -0.205 120.374 120.500 0.131 0.000 2.362 121 R HA 0.147 4.488 4.340 0.001 0.000 0.227 121 R C -0.274 176.097 176.300 0.118 0.000 0.905 121 R CA -0.122 56.068 56.100 0.151 0.000 1.067 121 R CB 0.874 31.346 30.300 0.287 0.000 1.078 121 R HN -0.099 nan 8.270 nan 0.000 0.516 122 V N 1.732 121.704 119.914 0.097 0.000 2.532 122 V HA 0.119 4.240 4.120 0.001 0.000 0.295 122 V C 0.334 176.461 176.094 0.055 0.000 1.041 122 V CA -0.751 61.604 62.300 0.091 0.000 0.926 122 V CB 1.977 33.913 31.823 0.189 0.000 0.992 122 V HN 0.038 nan 8.190 nan 0.000 0.457 123 E N 2.513 122.737 120.200 0.040 0.000 2.384 123 E HA 0.095 4.445 4.350 0.001 0.000 0.266 123 E C -0.302 176.269 176.600 -0.049 0.000 1.012 123 E CA -0.032 56.368 56.400 0.002 0.000 0.901 123 E CB 0.459 30.162 29.700 0.005 0.000 0.967 123 E HN 0.549 nan 8.360 nan 0.000 0.435 124 D N 2.057 122.396 120.400 -0.101 0.000 2.424 124 D HA 0.091 4.732 4.640 0.001 0.000 0.244 124 D C 0.138 176.281 176.300 -0.263 0.000 1.134 124 D CA 0.148 54.010 54.000 -0.231 0.000 0.881 124 D CB 0.717 41.332 40.800 -0.308 0.000 1.191 124 D HN 0.271 nan 8.370 nan 0.000 0.445 125 I N 1.437 121.809 120.570 -0.331 0.000 2.418 125 I HA 0.278 4.449 4.170 0.001 0.000 0.287 125 I C -1.162 174.776 176.117 -0.298 0.000 1.008 125 I CA -0.360 60.803 61.300 -0.228 0.000 1.104 125 I CB 1.314 39.248 38.000 -0.110 0.000 1.264 125 I HN 0.263 nan 8.210 nan 0.000 0.438 126 H N 5.576 124.633 119.070 -0.021 0.000 2.573 126 H HA 0.631 5.187 4.556 0.001 0.000 0.351 126 H C -2.282 173.035 175.328 -0.018 0.000 1.163 126 H CA -1.832 54.204 56.048 -0.019 0.000 1.205 126 H CB 1.022 30.776 29.762 -0.013 0.000 1.605 126 H HN 0.486 nan 8.280 nan 0.000 0.525 127 P HA -0.044 nan 4.420 nan 0.000 0.268 127 P C 0.616 177.927 177.300 0.019 0.000 1.208 127 P CA 0.015 63.150 63.100 0.057 0.000 0.777 127 P CB 0.777 32.508 31.700 0.052 0.000 0.875 128 T N -2.592 111.947 114.554 -0.025 0.000 2.969 128 T HA 0.119 4.470 4.350 0.001 0.000 0.250 128 T C 0.714 175.354 174.700 -0.099 0.000 1.021 128 T CA -0.004 62.071 62.100 -0.043 0.000 1.003 128 T CB -0.341 68.507 68.868 -0.032 0.000 1.040 128 T HN 0.079 nan 8.240 nan 0.000 0.492 129 V N 4.133 123.941 119.914 -0.177 0.000 2.872 129 V HA 0.252 4.372 4.120 0.001 0.000 0.307 129 V C -1.907 174.096 176.094 -0.152 0.000 1.072 129 V CA -1.255 60.860 62.300 -0.309 0.000 1.148 129 V CB 0.265 31.851 31.823 -0.395 0.000 0.954 129 V HN 0.416 nan 8.190 nan 0.000 0.490 130 P HA 0.103 nan 4.420 nan 0.000 0.275 130 P C -0.183 177.078 177.300 -0.064 0.000 1.227 130 P CA -0.436 62.629 63.100 -0.058 0.000 0.781 130 P CB 0.247 31.934 31.700 -0.023 0.000 0.906 131 N N 4.146 122.815 118.700 -0.052 0.000 2.365 131 N HA -0.056 4.685 4.740 0.001 0.000 0.265 131 N C -1.209 174.235 175.510 -0.110 0.000 1.288 131 N CA -0.796 52.213 53.050 -0.068 0.000 0.869 131 N CB 0.582 39.062 38.487 -0.012 0.000 1.071 131 N HN 0.259 nan 8.380 nan 0.000 0.480 132 P HA -0.115 nan 4.420 nan 0.000 0.221 132 P C 0.686 177.812 177.300 -0.290 0.000 1.150 132 P CA 1.251 64.163 63.100 -0.312 0.000 0.800 132 P CB 0.021 31.399 31.700 -0.537 0.000 0.787 133 Y N 0.613 120.822 120.300 -0.151 0.000 2.263 133 Y HA -0.082 4.469 4.550 0.001 0.000 0.292 133 Y C 2.469 178.324 175.900 -0.075 0.000 1.130 133 Y CA 1.189 59.236 58.100 -0.089 0.000 1.179 133 Y CB -1.300 37.108 38.460 -0.088 0.000 0.998 133 Y HN -0.053 nan 8.280 nan 0.000 0.532 134 N N 0.084 118.834 118.700 0.082 0.000 2.142 134 N HA -0.118 4.622 4.740 0.001 0.000 0.186 134 N C 1.843 177.354 175.510 0.003 0.000 1.023 134 N CA 1.076 54.143 53.050 0.028 0.000 0.852 134 N CB -0.524 37.971 38.487 0.013 0.000 0.998 134 N HN 0.318 nan 8.380 nan 0.000 0.424 135 L N 0.161 121.378 121.223 -0.010 0.000 2.093 135 L HA -0.119 4.221 4.340 0.001 0.000 0.208 135 L C 2.195 179.058 176.870 -0.011 0.000 1.085 135 L CA 0.538 55.370 54.840 -0.013 0.000 0.755 135 L CB -0.392 41.659 42.059 -0.014 0.000 0.904 135 L HN 0.144 nan 8.230 nan 0.000 0.435 136 L N -0.778 120.442 121.223 -0.005 0.000 2.083 136 L HA -0.176 4.165 4.340 0.001 0.000 0.209 136 L C 2.455 179.315 176.870 -0.016 0.000 1.083 136 L CA 1.751 56.593 54.840 0.003 0.000 0.752 136 L CB -0.478 41.602 42.059 0.034 0.000 0.899 136 L HN 0.036 nan 8.230 nan 0.000 0.433 137 S N -0.640 115.048 115.700 -0.021 0.000 2.481 137 S HA 0.053 4.524 4.470 0.001 0.000 0.231 137 S C 1.555 176.143 174.600 -0.020 0.000 0.996 137 S CA 0.745 58.926 58.200 -0.032 0.000 0.942 137 S CB -0.364 62.815 63.200 -0.035 0.000 0.768 137 S HN 0.678 nan 8.310 nan 0.000 0.520 138 G N 0.488 109.279 108.800 -0.015 0.000 3.314 138 G HA2 0.284 4.245 3.960 0.001 0.000 0.238 138 G HA3 0.284 4.245 3.960 0.001 0.000 0.238 138 G C 0.146 175.037 174.900 -0.015 0.000 1.184 138 G CA -0.360 44.732 45.100 -0.013 0.000 0.806 138 G HN 0.332 nan 8.290 nan 0.000 0.536 139 L N 2.666 123.884 121.223 -0.009 0.000 2.477 139 L HA 0.194 4.535 4.340 0.001 0.000 0.272 139 L C -1.361 175.520 176.870 0.017 0.000 1.157 139 L CA -1.412 53.426 54.840 -0.003 0.000 0.889 139 L CB 0.883 42.963 42.059 0.035 0.000 1.158 139 L HN 0.095 nan 8.230 nan 0.000 0.473 140 P HA 0.129 nan 4.420 nan 0.000 0.269 140 P C -2.310 175.055 177.300 0.109 0.000 1.209 140 P CA -1.323 61.809 63.100 0.052 0.000 0.776 140 P CB 0.235 31.968 31.700 0.054 0.000 0.876 141 P HA -0.074 nan 4.420 nan 0.000 0.231 141 P C 1.311 178.662 177.300 0.086 0.000 1.168 141 P CA 0.749 63.897 63.100 0.080 0.000 0.779 141 P CB -0.221 31.509 31.700 0.049 0.000 0.844 142 S N -1.230 114.543 115.700 0.122 0.000 2.419 142 S HA -0.166 4.305 4.470 0.001 0.000 0.233 142 S C 0.777 175.388 174.600 0.018 0.000 1.016 142 S CA 0.817 59.066 58.200 0.081 0.000 0.974 142 S CB -1.470 61.793 63.200 0.105 0.000 0.786 142 S HN 0.262 nan 8.310 nan 0.000 0.492 143 H N 2.496 121.568 119.070 0.003 0.000 2.908 143 H HA 0.380 4.937 4.556 0.002 0.000 0.269 143 H C 0.733 175.965 175.328 -0.160 0.000 1.303 143 H CA -0.238 55.793 56.048 -0.028 0.000 1.341 143 H CB 0.221 29.988 29.762 0.009 0.000 1.519 143 H HN 0.622 nan 8.280 nan 0.000 0.505 144 Q N 0.996 120.662 119.800 -0.223 0.000 2.135 144 Q HA 0.160 4.501 4.340 0.001 0.000 0.222 144 Q C -0.741 174.654 176.000 -1.008 0.000 0.808 144 Q CA -0.370 55.106 55.803 -0.545 0.000 1.049 144 Q CB 0.826 29.376 28.738 -0.313 0.000 1.168 144 Q HN 0.395 nan 8.270 nan 0.000 0.483 145 W N 0.718 121.605 121.300 -0.687 0.000 2.632 145 W HA 0.570 5.231 4.660 0.001 0.000 0.328 145 W C -0.912 175.265 176.519 -0.570 0.000 1.044 145 W CA -0.462 56.583 57.345 -0.500 0.000 1.225 145 W CB 1.141 30.467 29.460 -0.224 0.000 1.396 145 W HN -0.019 nan 8.180 nan 0.000 0.499 146 Y N 0.878 121.270 120.300 0.153 0.000 2.545 146 Y HA 0.660 5.211 4.550 0.001 0.000 0.348 146 Y C 0.150 176.077 175.900 0.044 0.000 1.002 146 Y CA -1.377 56.761 58.100 0.063 0.000 1.039 146 Y CB 2.275 40.727 38.460 -0.013 0.000 1.271 146 Y HN 0.051 nan 8.280 nan 0.000 0.467 147 T N 2.092 116.744 114.554 0.164 0.000 2.861 147 T HA 0.637 4.988 4.350 0.001 0.000 0.287 147 T C -1.276 173.427 174.700 0.003 0.000 1.003 147 T CA -0.616 61.510 62.100 0.043 0.000 0.977 147 T CB 1.349 70.196 68.868 -0.035 0.000 0.996 147 T HN 0.344 nan 8.240 nan 0.000 0.448 148 V N 4.953 124.867 119.914 -0.000 0.000 2.540 148 V HA 0.621 4.742 4.120 0.001 0.000 0.302 148 V C -0.650 175.457 176.094 0.022 0.000 1.035 148 V CA -0.700 61.607 62.300 0.012 0.000 0.873 148 V CB 1.567 33.428 31.823 0.063 0.000 0.992 148 V HN 0.692 nan 8.190 nan 0.000 0.428 149 L N 4.742 125.981 121.223 0.026 0.000 2.388 149 L HA 0.723 5.064 4.340 0.001 0.000 0.264 149 L C -1.121 175.776 176.870 0.045 0.000 0.998 149 L CA -0.664 54.196 54.840 0.034 0.000 0.817 149 L CB 2.531 44.578 42.059 -0.021 0.000 1.338 149 L HN 0.725 nan 8.230 nan 0.000 0.414 150 D N 2.503 122.929 120.400 0.042 0.000 2.646 150 D HA 0.412 5.053 4.640 0.001 0.000 0.245 150 D C -0.931 175.370 176.300 0.002 0.000 1.099 150 D CA -0.547 53.459 54.000 0.010 0.000 0.849 150 D CB 2.298 43.086 40.800 -0.019 0.000 1.448 150 D HN 0.301 nan 8.370 nan 0.000 0.489 151 L N 1.049 122.256 121.223 -0.027 0.000 2.331 151 L HA 0.282 4.623 4.340 0.001 0.000 0.278 151 L C 0.610 177.426 176.870 -0.091 0.000 1.106 151 L CA -0.711 54.116 54.840 -0.022 0.000 0.824 151 L CB 0.800 42.866 42.059 0.013 0.000 1.142 151 L HN 0.329 nan 8.230 nan 0.000 0.443 152 K N 2.881 123.252 120.400 -0.049 0.000 2.234 152 K HA 0.105 4.426 4.320 0.001 0.000 0.282 152 K C -0.203 176.308 176.600 -0.147 0.000 1.039 152 K CA -0.211 56.020 56.287 -0.093 0.000 0.928 152 K CB 0.604 33.096 32.500 -0.012 0.000 1.039 152 K HN 0.514 nan 8.250 nan 0.000 0.470 153 D N 3.018 123.250 120.400 -0.280 0.000 2.686 153 D HA -0.223 4.418 4.640 0.001 0.000 0.235 153 D C 0.474 176.545 176.300 -0.380 0.000 1.160 153 D CA 1.013 54.772 54.000 -0.402 0.000 0.645 153 D CB -1.072 39.615 40.800 -0.189 0.000 1.039 153 D HN 0.661 nan 8.370 nan 0.000 0.423 154 A N -0.440 122.050 122.820 -0.550 0.000 1.933 154 A HA -0.156 4.165 4.320 0.001 0.000 0.218 154 A C 1.844 179.165 177.584 -0.438 0.000 1.175 154 A CA 1.001 52.670 52.037 -0.612 0.000 0.628 154 A CB -0.349 17.921 19.000 -1.216 0.000 0.814 154 A HN 0.278 nan 8.150 nan 0.000 0.444 155 F N -0.938 118.701 119.950 -0.518 0.000 2.234 155 F HA -0.029 4.499 4.527 0.002 0.000 0.299 155 F C 1.820 177.704 175.800 0.140 0.000 1.087 155 F CA -0.068 57.818 58.000 -0.190 0.000 1.340 155 F CB -1.277 37.596 39.000 -0.210 0.000 1.031 155 F HN 0.208 nan 8.300 nan 0.000 0.500 156 F N -0.572 119.443 119.950 0.109 0.000 2.494 156 F HA -0.146 4.382 4.527 0.001 0.000 0.298 156 F C 2.369 178.233 175.800 0.106 0.000 1.106 156 F CA -0.123 57.933 58.000 0.093 0.000 1.452 156 F CB -1.839 37.197 39.000 0.060 0.000 1.085 156 F HN 0.026 nan 8.300 nan 0.000 0.569 157 C N -0.123 119.369 119.300 0.320 0.000 2.448 157 C HA 0.045 4.506 4.460 0.001 0.000 0.280 157 C C 1.389 176.506 174.990 0.212 0.000 1.398 157 C CA -0.083 59.076 59.018 0.235 0.000 1.774 157 C CB -1.324 26.603 27.740 0.312 0.000 1.888 157 C HN 0.010 nan 8.230 nan 0.000 0.519 158 L N 1.397 122.793 121.223 0.289 0.000 2.275 158 L HA 0.390 4.731 4.340 0.001 0.000 0.288 158 L C 0.206 177.170 176.870 0.156 0.000 1.046 158 L CA -0.176 54.798 54.840 0.222 0.000 0.805 158 L CB 0.589 42.810 42.059 0.270 0.000 1.193 158 L HN 0.187 nan 8.230 nan 0.000 0.426 159 R N 2.895 123.460 120.500 0.108 0.000 2.500 159 R HA 0.577 4.918 4.340 0.001 0.000 0.275 159 R C -0.758 175.594 176.300 0.087 0.000 1.051 159 R CA -0.626 55.522 56.100 0.080 0.000 1.088 159 R CB 1.128 31.460 30.300 0.053 0.000 1.063 159 R HN 0.488 nan 8.270 nan 0.000 0.511 160 L N 1.909 123.178 121.223 0.077 0.000 2.307 160 L HA 0.276 4.617 4.340 0.001 0.000 0.282 160 L C 0.207 177.139 176.870 0.104 0.000 1.051 160 L CA -0.761 54.140 54.840 0.102 0.000 0.804 160 L CB 1.212 43.335 42.059 0.106 0.000 1.197 160 L HN 0.588 nan 8.230 nan 0.000 0.431 161 H N 4.642 123.741 119.070 0.048 0.000 2.815 161 H HA 0.044 4.601 4.556 0.002 0.000 0.350 161 H C -1.785 173.564 175.328 0.036 0.000 1.080 161 H CA -0.630 55.441 56.048 0.038 0.000 1.433 161 H CB 1.160 30.942 29.762 0.035 0.000 1.432 161 H HN 0.302 nan 8.280 nan 0.000 0.592 162 P HA -0.253 nan 4.420 nan 0.000 0.218 162 P C 1.304 178.652 177.300 0.082 0.000 1.152 162 P CA 2.673 65.710 63.100 -0.104 0.000 0.857 162 P CB 0.012 31.581 31.700 -0.219 0.000 0.787 163 T N -5.484 109.266 114.554 0.327 0.000 2.962 163 T HA -0.007 4.344 4.350 0.001 0.000 0.270 163 T C 1.700 176.482 174.700 0.136 0.000 1.088 163 T CA 1.332 63.575 62.100 0.237 0.000 1.127 163 T CB -0.809 68.195 68.868 0.226 0.000 0.883 163 T HN -0.042 nan 8.240 nan 0.000 0.493 164 S N 0.820 116.608 115.700 0.146 0.000 2.535 164 S HA 0.157 4.627 4.470 0.001 0.000 0.214 164 S C 1.923 176.545 174.600 0.037 0.000 0.980 164 S CA -0.257 57.968 58.200 0.042 0.000 0.907 164 S CB -0.055 63.193 63.200 0.080 0.000 0.790 164 S HN 0.562 nan 8.310 nan 0.000 0.510 165 Q N 1.303 121.159 119.800 0.093 0.000 2.170 165 Q HA -0.071 4.270 4.340 0.001 0.000 0.203 165 Q C -0.894 175.151 176.000 0.075 0.000 0.976 165 Q CA 1.367 57.252 55.803 0.137 0.000 0.858 165 Q CB -1.118 27.673 28.738 0.088 0.000 0.907 165 Q HN 0.419 nan 8.270 nan 0.000 0.433 166 P HA -0.172 nan 4.420 nan 0.000 0.219 166 P C 0.916 178.104 177.300 -0.187 0.000 1.146 166 P CA 1.092 64.191 63.100 -0.002 0.000 0.808 166 P CB -0.072 31.679 31.700 0.084 0.000 0.779 167 L N -2.669 118.187 121.223 -0.612 0.000 2.127 167 L HA -0.148 4.192 4.340 0.001 0.000 0.211 167 L C 1.480 177.761 176.870 -0.983 0.000 1.089 167 L CA 1.446 55.451 54.840 -1.391 0.000 0.757 167 L CB -0.832 40.153 42.059 -1.790 0.000 0.899 167 L HN -0.030 nan 8.230 nan 0.000 0.434 168 F N -0.112 119.749 119.950 -0.148 0.000 2.641 168 F HA 0.341 4.869 4.527 0.001 0.000 0.302 168 F C 1.349 177.317 175.800 0.281 0.000 1.098 168 F CA -0.710 57.340 58.000 0.084 0.000 1.318 168 F CB -0.570 38.545 39.000 0.192 0.000 1.035 168 F HN -0.138 nan 8.300 nan 0.000 0.551 169 A N 1.116 124.093 122.820 0.261 0.000 2.425 169 A HA 0.473 4.794 4.320 0.001 0.000 0.242 169 A C -0.371 177.397 177.584 0.307 0.000 1.077 169 A CA 0.091 52.230 52.037 0.170 0.000 0.781 169 A CB -0.208 18.848 19.000 0.094 0.000 1.020 169 A HN 0.349 nan 8.150 nan 0.000 0.494 170 F N -1.072 118.968 119.950 0.150 0.000 2.664 170 F HA 0.714 5.242 4.527 0.001 0.000 0.317 170 F C -0.462 175.423 175.800 0.142 0.000 1.108 170 F CA -1.128 56.970 58.000 0.162 0.000 0.957 170 F CB 1.353 40.467 39.000 0.189 0.000 1.365 170 F HN 0.639 nan 8.300 nan 0.000 0.475 171 E N 1.839 122.265 120.200 0.377 0.000 2.197 171 E HA 0.179 4.530 4.350 0.001 0.000 0.281 171 E C -1.922 174.929 176.600 0.418 0.000 0.995 171 E CA -0.686 55.859 56.400 0.241 0.000 0.808 171 E CB 1.291 31.097 29.700 0.177 0.000 1.093 171 E HN 0.767 nan 8.360 nan 0.000 0.394 172 W N 6.915 128.244 121.300 0.048 0.000 2.631 172 W HA 0.309 4.970 4.660 0.002 0.000 0.321 172 W C -1.279 175.246 176.519 0.010 0.000 1.004 172 W CA -0.766 56.622 57.345 0.072 0.000 1.291 172 W CB 1.207 30.702 29.460 0.059 0.000 1.300 172 W HN 0.471 nan 8.180 nan 0.000 0.422 173 R N 4.293 124.559 120.500 -0.389 0.000 2.247 173 R HA 0.162 4.503 4.340 0.001 0.000 0.329 173 R C -0.893 175.037 176.300 -0.616 0.000 1.014 173 R CA -0.260 55.623 56.100 -0.361 0.000 0.907 173 R CB 0.975 31.135 30.300 -0.233 0.000 1.146 173 R HN 0.366 nan 8.270 nan 0.000 0.499 174 D N 4.060 124.143 120.400 -0.527 0.000 2.405 174 D HA 0.249 4.890 4.640 0.001 0.000 0.264 174 D C -1.732 174.471 176.300 -0.162 0.000 1.240 174 D CA -2.032 51.721 54.000 -0.412 0.000 0.893 174 D CB 1.562 42.109 40.800 -0.422 0.000 1.198 174 D HN 0.067 nan 8.370 nan 0.000 0.514 175 P HA -0.168 nan 4.420 nan 0.000 0.218 175 P C 1.202 178.474 177.300 -0.047 0.000 1.148 175 P CA 0.993 64.048 63.100 -0.075 0.000 0.822 175 P CB 0.282 31.937 31.700 -0.075 0.000 0.784 176 E N -0.373 119.796 120.200 -0.053 0.000 2.110 176 E HA -0.155 4.196 4.350 0.001 0.000 0.193 176 E C 1.984 178.587 176.600 0.005 0.000 0.988 176 E CA 1.042 57.429 56.400 -0.022 0.000 0.804 176 E CB -0.878 28.810 29.700 -0.020 0.000 0.745 176 E HN 0.162 nan 8.360 nan 0.000 0.458 177 M N 0.014 119.629 119.600 0.026 0.000 2.476 177 M HA 0.058 4.539 4.480 0.001 0.000 0.262 177 M C 1.107 177.439 176.300 0.054 0.000 1.079 177 M CA 1.197 56.542 55.300 0.075 0.000 1.104 177 M CB 0.203 32.914 32.600 0.186 0.000 1.409 177 M HN 0.523 nan 8.290 nan 0.000 0.467 178 G N 1.445 110.259 108.800 0.024 0.000 2.137 178 G HA2 -0.198 3.763 3.960 0.001 0.000 0.237 178 G HA3 -0.198 3.763 3.960 0.001 0.000 0.237 178 G C -0.054 174.862 174.900 0.026 0.000 1.002 178 G CA -0.349 44.759 45.100 0.014 0.000 0.702 178 G HN 0.400 nan 8.290 nan 0.000 0.515 179 I N 1.225 121.823 120.570 0.048 0.000 2.382 179 I HA 0.464 4.635 4.170 0.001 0.000 0.286 179 I C -0.088 176.036 176.117 0.011 0.000 1.002 179 I CA -0.283 61.060 61.300 0.072 0.000 1.135 179 I CB 1.716 39.853 38.000 0.228 0.000 1.288 179 I HN 0.018 nan 8.210 nan 0.000 0.448 180 S N 4.561 120.258 115.700 -0.006 0.000 2.395 180 S HA 0.784 5.255 4.470 0.001 0.000 0.207 180 S C 0.251 174.839 174.600 -0.019 0.000 1.454 180 S CA -0.448 57.730 58.200 -0.036 0.000 1.211 180 S CB 1.403 64.576 63.200 -0.045 0.000 1.093 180 S HN 1.041 nan 8.310 nan 0.000 0.472 181 G N 2.194 110.991 108.800 -0.005 0.000 2.512 181 G HA2 0.246 4.207 3.960 0.001 0.000 0.181 181 G HA3 0.246 4.207 3.960 0.001 0.000 0.181 181 G C -1.899 173.000 174.900 -0.001 0.000 1.173 181 G CA -0.672 44.425 45.100 -0.006 0.000 0.988 181 G HN 0.420 nan 8.290 nan 0.000 0.485 182 Q N -0.405 119.370 119.800 -0.041 0.000 2.226 182 Q HA 0.769 5.110 4.340 0.001 0.000 0.256 182 Q C -0.676 175.180 176.000 -0.240 0.000 0.962 182 Q CA -0.492 55.242 55.803 -0.115 0.000 0.887 182 Q CB 2.300 30.990 28.738 -0.079 0.000 1.282 182 Q HN 0.424 nan 8.270 nan 0.000 0.449 183 L N -0.011 120.888 121.223 -0.540 0.000 2.323 183 L HA 0.733 5.074 4.340 0.001 0.000 0.265 183 L C -0.273 176.149 176.870 -0.747 0.000 1.012 183 L CA -0.651 53.789 54.840 -0.667 0.000 0.820 183 L CB 2.471 43.995 42.059 -0.891 0.000 1.334 183 L HN 0.559 nan 8.230 nan 0.000 0.427 184 T N -0.766 113.489 114.554 -0.498 0.000 2.843 184 T HA 0.489 4.839 4.350 0.001 0.000 0.302 184 T C -1.934 172.580 174.700 -0.310 0.000 1.232 184 T CA -0.417 61.520 62.100 -0.272 0.000 1.009 184 T CB 0.960 69.808 68.868 -0.035 0.000 1.254 184 T HN 0.360 nan 8.240 nan 0.000 0.504 185 W N 1.750 123.072 121.300 0.035 0.000 2.315 185 W HA 0.379 5.040 4.660 0.001 0.000 0.316 185 W C 1.653 178.136 176.519 -0.059 0.000 1.211 185 W CA -0.282 57.038 57.345 -0.041 0.000 1.201 185 W CB 0.950 30.350 29.460 -0.100 0.000 1.184 185 W HN 0.795 nan 8.180 nan 0.000 0.544 186 T N -0.983 113.634 114.554 0.105 0.000 3.040 186 T HA 0.289 4.640 4.350 0.001 0.000 0.250 186 T C 0.602 175.337 174.700 0.060 0.000 1.058 186 T CA -0.170 61.960 62.100 0.049 0.000 0.988 186 T CB 0.112 68.971 68.868 -0.014 0.000 0.993 186 T HN 0.155 nan 8.240 nan 0.000 0.519 187 R N 0.287 120.839 120.500 0.087 0.000 2.892 187 R HA 0.548 4.889 4.340 0.001 0.000 0.265 187 R C -0.878 175.445 176.300 0.038 0.000 1.025 187 R CA -1.524 54.624 56.100 0.080 0.000 0.982 187 R CB 0.562 30.908 30.300 0.076 0.000 1.185 187 R HN 0.142 nan 8.270 nan 0.000 0.484 188 L N 4.674 125.930 121.223 0.055 0.000 2.628 188 L HA 0.072 4.413 4.340 0.001 0.000 0.274 188 L C -2.003 174.801 176.870 -0.110 0.000 1.209 188 L CA -0.452 54.340 54.840 -0.080 0.000 0.930 188 L CB -0.130 41.941 42.059 0.018 0.000 1.183 188 L HN 0.370 nan 8.230 nan 0.000 0.492 189 P HA 0.181 nan 4.420 nan 0.000 0.282 189 P C -1.196 175.939 177.300 -0.275 0.000 1.259 189 P CA -0.794 61.926 63.100 -0.633 0.000 0.826 189 P CB 0.831 31.760 31.700 -1.285 0.000 1.064 190 Q N 0.202 119.881 119.800 -0.203 0.000 2.373 190 Q HA 0.422 4.763 4.340 0.001 0.000 0.255 190 Q C 1.335 177.286 176.000 -0.082 0.000 0.980 190 Q CA 1.757 57.542 55.803 -0.029 0.000 0.882 190 Q CB -0.222 28.445 28.738 -0.117 0.000 1.249 190 Q HN 0.834 nan 8.270 nan 0.000 0.438 191 G N 1.938 110.740 108.800 0.003 0.000 2.217 191 G HA2 -0.293 3.668 3.960 0.001 0.000 0.246 191 G HA3 -0.293 3.668 3.960 0.001 0.000 0.246 191 G C -0.349 174.606 174.900 0.091 0.000 0.990 191 G CA 0.027 45.140 45.100 0.021 0.000 0.627 191 G HN 0.566 nan 8.290 nan 0.000 0.522 192 F N 3.033 122.911 119.950 -0.120 0.000 2.410 192 F HA 0.545 5.072 4.527 0.001 0.000 0.348 192 F C 1.743 177.489 175.800 -0.091 0.000 1.106 192 F CA -0.892 57.062 58.000 -0.076 0.000 1.163 192 F CB 1.074 39.976 39.000 -0.163 0.000 1.129 192 F HN 0.224 nan 8.300 nan 0.000 0.516 193 K N 2.491 122.588 120.400 -0.504 0.000 2.209 193 K HA -0.151 4.170 4.320 0.001 0.000 0.204 193 K C 0.513 176.737 176.600 -0.625 0.000 1.048 193 K CA 1.807 57.825 56.287 -0.449 0.000 0.940 193 K CB -0.193 32.141 32.500 -0.277 0.000 0.729 193 K HN 0.474 nan 8.250 nan 0.000 0.451 194 N N 0.395 118.397 118.700 -1.163 0.000 2.280 194 N HA 0.078 4.819 4.740 0.001 0.000 0.192 194 N C 0.879 176.075 175.510 -0.522 0.000 1.109 194 N CA 0.303 52.916 53.050 -0.729 0.000 0.855 194 N CB 0.536 38.624 38.487 -0.665 0.000 0.974 194 N HN 0.189 nan 8.380 nan 0.000 0.482 195 S N 1.439 116.790 115.700 -0.581 0.000 2.359 195 S HA -0.055 4.416 4.470 0.001 0.000 0.224 195 S C -0.728 173.471 174.600 -0.669 0.000 1.035 195 S CA 1.091 58.899 58.200 -0.653 0.000 1.018 195 S CB -0.902 61.677 63.200 -1.035 0.000 0.876 195 S HN 0.324 nan 8.310 nan 0.000 0.448 196 P HA -0.055 nan 4.420 nan 0.000 0.215 196 P C 1.461 178.763 177.300 0.004 0.000 1.157 196 P CA 1.405 64.472 63.100 -0.056 0.000 0.868 196 P CB -0.377 31.317 31.700 -0.011 0.000 0.788 197 T N -0.147 114.375 114.554 -0.053 0.000 2.777 197 T HA -0.072 4.278 4.350 0.001 0.000 0.266 197 T C 1.826 176.525 174.700 -0.001 0.000 1.040 197 T CA 1.046 63.143 62.100 -0.006 0.000 1.141 197 T CB -0.928 67.927 68.868 -0.021 0.000 0.868 197 T HN 0.034 nan 8.240 nan 0.000 0.444 198 L N -0.235 120.965 121.223 -0.038 0.000 2.083 198 L HA -0.031 4.310 4.340 0.001 0.000 0.209 198 L C 2.243 179.145 176.870 0.053 0.000 1.083 198 L CA 1.279 56.121 54.840 0.002 0.000 0.752 198 L CB -0.471 41.593 42.059 0.008 0.000 0.899 198 L HN 0.205 nan 8.230 nan 0.000 0.433 199 F N 0.958 120.885 119.950 -0.039 0.000 2.163 199 F HA -0.206 4.322 4.527 0.002 0.000 0.297 199 F C 2.176 178.020 175.800 0.072 0.000 1.094 199 F CA 1.725 59.767 58.000 0.070 0.000 1.290 199 F CB -0.161 38.955 39.000 0.193 0.000 1.017 199 F HN 0.091 nan 8.300 nan 0.000 0.483 200 D N 0.031 120.500 120.400 0.114 0.000 2.104 200 D HA -0.193 4.448 4.640 0.001 0.000 0.194 200 D C 2.089 178.360 176.300 -0.047 0.000 0.994 200 D CA 1.641 55.664 54.000 0.038 0.000 0.830 200 D CB -0.096 40.773 40.800 0.115 0.000 0.959 200 D HN 0.297 nan 8.370 nan 0.000 0.452 201 E N 0.131 120.312 120.200 -0.033 0.000 2.077 201 E HA -0.148 4.203 4.350 0.001 0.000 0.193 201 E C 2.140 178.724 176.600 -0.026 0.000 0.989 201 E CA 1.010 57.398 56.400 -0.020 0.000 0.800 201 E CB -0.404 29.289 29.700 -0.011 0.000 0.746 201 E HN 0.380 nan 8.360 nan 0.000 0.452 202 A N 1.499 124.262 122.820 -0.095 0.000 1.877 202 A HA -0.150 4.171 4.320 0.001 0.000 0.216 202 A C 2.266 179.753 177.584 -0.161 0.000 1.186 202 A CA 1.231 53.210 52.037 -0.097 0.000 0.620 202 A CB -0.634 18.298 19.000 -0.113 0.000 0.822 202 A HN 0.222 nan 8.150 nan 0.000 0.443 203 L N -0.832 120.146 121.223 -0.407 0.000 2.046 203 L HA -0.171 4.170 4.340 0.001 0.000 0.208 203 L C 2.367 179.116 176.870 -0.201 0.000 1.077 203 L CA 2.451 57.018 54.840 -0.455 0.000 0.747 203 L CB -0.804 40.823 42.059 -0.720 0.000 0.896 203 L HN 0.620 nan 8.230 nan 0.000 0.432 204 H N -0.039 118.920 119.070 -0.184 0.000 2.353 204 H HA -0.173 4.384 4.556 0.001 0.000 0.298 204 H C 2.314 177.610 175.328 -0.053 0.000 1.103 204 H CA 2.163 58.157 56.048 -0.090 0.000 1.293 204 H CB 0.281 30.012 29.762 -0.053 0.000 1.372 204 H HN 0.347 nan 8.280 nan 0.000 0.501 205 R N -0.062 120.466 120.500 0.047 0.000 2.075 205 R HA -0.094 4.247 4.340 0.001 0.000 0.232 205 R C 1.971 178.271 176.300 -0.000 0.000 1.126 205 R CA 1.235 57.355 56.100 0.034 0.000 0.963 205 R CB -0.035 30.294 30.300 0.050 0.000 0.858 205 R HN 0.319 nan 8.270 nan 0.000 0.435 206 D N 0.584 120.981 120.400 -0.005 0.000 2.218 206 D HA -0.091 4.550 4.640 0.001 0.000 0.204 206 D C 1.453 177.755 176.300 0.003 0.000 0.976 206 D CA 1.008 55.025 54.000 0.030 0.000 0.853 206 D CB 0.147 41.014 40.800 0.112 0.000 0.939 206 D HN 0.177 nan 8.370 nan 0.000 0.481 207 L N -0.122 121.060 121.223 -0.069 0.000 2.607 207 L HA 0.250 4.591 4.340 0.001 0.000 0.228 207 L C 2.089 178.957 176.870 -0.003 0.000 1.123 207 L CA -0.137 54.674 54.840 -0.049 0.000 0.890 207 L CB 0.096 42.066 42.059 -0.149 0.000 1.103 207 L HN -0.083 nan 8.230 nan 0.000 0.468 208 A N 0.364 123.158 122.820 -0.043 0.000 1.908 208 A HA -0.228 4.093 4.320 0.001 0.000 0.218 208 A C 1.865 179.468 177.584 0.032 0.000 1.181 208 A CA 1.916 53.933 52.037 -0.034 0.000 0.627 208 A CB -0.282 18.701 19.000 -0.027 0.000 0.818 208 A HN 0.313 nan 8.150 nan 0.000 0.445 209 D N -1.082 119.354 120.400 0.060 0.000 2.104 209 D HA -0.149 4.492 4.640 0.001 0.000 0.194 209 D C 1.632 178.008 176.300 0.126 0.000 0.994 209 D CA 1.342 55.387 54.000 0.074 0.000 0.830 209 D CB -0.519 40.329 40.800 0.079 0.000 0.959 209 D HN 0.464 nan 8.370 nan 0.000 0.452 210 F N 1.893 121.871 119.950 0.045 0.000 2.095 210 F HA -0.198 4.330 4.527 0.001 0.000 0.298 210 F C 2.363 178.257 175.800 0.155 0.000 1.104 210 F CA 1.562 59.635 58.000 0.122 0.000 1.232 210 F CB 0.037 39.045 39.000 0.013 0.000 0.987 210 F HN -0.179 nan 8.300 nan 0.000 0.475 211 R N 0.271 120.897 120.500 0.211 0.000 2.073 211 R HA -0.150 4.191 4.340 0.001 0.000 0.234 211 R C 2.321 178.621 176.300 -0.001 0.000 1.134 211 R CA 2.002 58.161 56.100 0.098 0.000 0.952 211 R CB -0.674 29.663 30.300 0.061 0.000 0.850 211 R HN 0.377 nan 8.270 nan 0.000 0.433 212 I N 0.960 121.525 120.570 -0.009 0.000 2.208 212 I HA -0.300 3.871 4.170 0.001 0.000 0.245 212 I C 2.077 178.135 176.117 -0.098 0.000 1.097 212 I CA 1.514 62.791 61.300 -0.038 0.000 1.363 212 I CB -0.225 37.761 38.000 -0.023 0.000 1.051 212 I HN 0.246 nan 8.210 nan 0.000 0.413 213 Q N -0.526 119.180 119.800 -0.156 0.000 2.378 213 Q HA -0.026 4.315 4.340 0.001 0.000 0.205 213 Q C 0.182 175.805 176.000 -0.628 0.000 0.954 213 Q CA 0.712 56.308 55.803 -0.344 0.000 0.901 213 Q CB 0.235 28.758 28.738 -0.359 0.000 0.981 213 Q HN 0.574 nan 8.270 nan 0.000 0.483 214 H N -0.144 118.739 119.070 -0.312 0.000 2.336 214 H HA 0.142 4.699 4.556 0.002 0.000 0.230 214 H C -1.878 173.358 175.328 -0.152 0.000 1.426 214 H CA -1.604 54.273 56.048 -0.285 0.000 1.359 214 H CB 0.904 30.364 29.762 -0.503 0.000 1.555 214 H HN 0.151 nan 8.280 nan 0.000 0.512 215 P HA -0.118 nan 4.420 nan 0.000 0.222 215 P C 0.580 177.903 177.300 0.039 0.000 1.147 215 P CA 0.976 64.072 63.100 -0.006 0.000 0.790 215 P CB 0.556 32.240 31.700 -0.026 0.000 0.780 216 D N -0.572 119.865 120.400 0.063 0.000 2.340 216 D HA 0.176 4.817 4.640 0.001 0.000 0.217 216 D C 0.777 177.214 176.300 0.228 0.000 1.081 216 D CA 0.224 54.300 54.000 0.126 0.000 0.842 216 D CB 0.412 41.258 40.800 0.076 0.000 0.934 216 D HN 0.276 nan 8.370 nan 0.000 0.511 217 L N 0.568 121.891 121.223 0.167 0.000 2.334 217 L HA 0.518 4.859 4.340 0.001 0.000 0.272 217 L C -0.064 176.876 176.870 0.116 0.000 1.020 217 L CA -0.832 54.118 54.840 0.184 0.000 0.812 217 L CB 2.313 44.455 42.059 0.138 0.000 1.264 217 L HN -0.322 nan 8.230 nan 0.000 0.439 218 I N 2.870 123.500 120.570 0.099 0.000 2.418 218 I HA 0.318 4.489 4.170 0.001 0.000 0.287 218 I C -1.068 175.076 176.117 0.044 0.000 1.008 218 I CA -0.538 60.767 61.300 0.010 0.000 1.104 218 I CB 2.188 40.124 38.000 -0.105 0.000 1.264 218 I HN 0.282 nan 8.210 nan 0.000 0.438 219 L N 8.040 129.289 121.223 0.043 0.000 2.319 219 L HA 0.584 4.925 4.340 0.001 0.000 0.281 219 L C -1.395 175.467 176.870 -0.014 0.000 1.005 219 L CA -0.350 54.499 54.840 0.016 0.000 0.828 219 L CB 1.119 43.211 42.059 0.054 0.000 1.227 219 L HN 0.348 nan 8.230 nan 0.000 0.415 220 L N 4.692 125.879 121.223 -0.060 0.000 2.331 220 L HA 0.689 5.030 4.340 0.001 0.000 0.275 220 L C -0.344 176.546 176.870 0.032 0.000 1.022 220 L CA -0.105 54.721 54.840 -0.023 0.000 0.812 220 L CB 1.814 43.823 42.059 -0.084 0.000 1.257 220 L HN 0.832 nan 8.230 nan 0.000 0.435 221 Q N 1.859 121.740 119.800 0.134 0.000 2.377 221 Q HA 0.528 4.868 4.340 0.001 0.000 0.279 221 Q C -1.977 174.187 176.000 0.273 0.000 1.049 221 Q CA -0.873 55.050 55.803 0.199 0.000 0.825 221 Q CB 2.462 31.275 28.738 0.126 0.000 1.401 221 Q HN 0.416 nan 8.270 nan 0.000 0.404 222 Y N 3.249 123.604 120.300 0.092 0.000 2.317 222 Y HA 0.381 4.931 4.550 0.001 0.000 0.329 222 Y C 0.202 176.133 175.900 0.052 0.000 1.101 222 Y CA -0.681 57.430 58.100 0.017 0.000 1.228 222 Y CB 0.260 38.657 38.460 -0.104 0.000 1.123 222 Y HN 0.783 nan 8.280 nan 0.000 0.457 223 V N 1.873 121.860 119.914 0.122 0.000 0.683 223 V HA -0.481 3.639 4.120 0.001 0.000 0.092 223 V C 0.959 177.194 176.094 0.236 0.000 0.896 223 V CA 2.320 64.713 62.300 0.154 0.000 3.121 223 V CB -1.032 30.751 31.823 -0.066 0.000 0.258 223 V HN 0.793 nan 8.190 nan 0.000 0.207 224 D N 0.456 120.884 120.400 0.048 0.000 2.462 224 D HA 0.235 4.876 4.640 0.001 0.000 0.221 224 D C -0.254 176.052 176.300 0.010 0.000 1.173 224 D CA 0.045 54.062 54.000 0.028 0.000 0.831 224 D CB -0.026 40.645 40.800 -0.215 0.000 1.001 224 D HN 0.664 nan 8.370 nan 0.000 0.499 225 D N 0.798 121.227 120.400 0.049 0.000 2.344 225 D HA 0.378 5.019 4.640 0.001 0.000 0.239 225 D C -0.508 175.954 176.300 0.270 0.000 1.064 225 D CA -0.412 53.654 54.000 0.111 0.000 0.829 225 D CB 2.236 43.045 40.800 0.015 0.000 1.129 225 D HN -0.004 nan 8.370 nan 0.000 0.506 226 L N 2.025 123.384 121.223 0.226 0.000 2.362 226 L HA 0.529 4.870 4.340 0.001 0.000 0.271 226 L C -0.715 176.124 176.870 -0.053 0.000 1.002 226 L CA -0.841 54.061 54.840 0.104 0.000 0.818 226 L CB 1.964 44.003 42.059 -0.033 0.000 1.298 226 L HN 0.223 nan 8.230 nan 0.000 0.420 227 L N 3.305 124.345 121.223 -0.305 0.000 2.381 227 L HA 0.722 5.063 4.340 0.001 0.000 0.274 227 L C -1.538 175.211 176.870 -0.200 0.000 0.988 227 L CA -0.448 54.119 54.840 -0.455 0.000 0.824 227 L CB 1.711 43.134 42.059 -1.060 0.000 1.263 227 L HN 0.554 nan 8.230 nan 0.000 0.410 228 L N 5.274 126.447 121.223 -0.083 0.000 2.307 228 L HA 0.949 5.290 4.340 0.001 0.000 0.284 228 L C -0.644 176.294 176.870 0.113 0.000 1.023 228 L CA 0.037 54.883 54.840 0.010 0.000 0.810 228 L CB 1.483 43.543 42.059 0.001 0.000 1.231 228 L HN 0.784 nan 8.230 nan 0.000 0.423 229 A N 4.060 126.970 122.820 0.150 0.000 2.374 229 A HA 1.013 5.334 4.320 0.001 0.000 0.317 229 A C -0.965 176.764 177.584 0.241 0.000 1.094 229 A CA 0.030 52.188 52.037 0.201 0.000 0.765 229 A CB 1.572 20.735 19.000 0.272 0.000 1.268 229 A HN 1.151 nan 8.150 nan 0.000 0.438 230 A N -0.023 122.880 122.820 0.138 0.000 2.569 230 A HA 0.737 5.058 4.320 0.001 0.000 0.290 230 A C 0.756 178.255 177.584 -0.140 0.000 1.136 230 A CA 0.314 52.390 52.037 0.065 0.000 0.710 230 A CB 0.370 19.401 19.000 0.051 0.000 1.303 230 A HN 1.630 nan 8.150 nan 0.000 0.413 231 T N -1.824 112.548 114.554 -0.302 0.000 3.067 231 T HA 0.309 4.660 4.350 0.001 0.000 0.257 231 T C 0.734 175.416 174.700 -0.029 0.000 1.105 231 T CA 1.176 63.121 62.100 -0.259 0.000 1.104 231 T CB -0.579 68.079 68.868 -0.351 0.000 0.925 231 T HN 1.626 nan 8.240 nan 0.000 0.498 232 S N -0.596 115.019 115.700 -0.141 0.000 2.638 232 S HA 0.474 4.944 4.470 0.001 0.000 0.274 232 S C 0.558 174.580 174.600 -0.965 0.000 1.157 232 S CA -0.813 57.114 58.200 -0.455 0.000 0.826 232 S CB 2.103 65.119 63.200 -0.306 0.000 1.139 232 S HN 0.144 nan 8.310 nan 0.000 0.474 233 E N -0.567 118.676 120.200 -1.594 0.000 2.110 233 E HA -0.116 4.235 4.350 0.001 0.000 0.193 233 E C 1.194 177.457 176.600 -0.563 0.000 0.988 233 E CA 0.913 56.438 56.400 -1.460 0.000 0.804 233 E CB -0.123 28.668 29.700 -1.515 0.000 0.745 233 E HN 0.509 nan 8.360 nan 0.000 0.458 234 L N 1.364 122.346 121.223 -0.402 0.000 2.109 234 L HA -0.096 4.245 4.340 0.001 0.000 0.207 234 L C 1.704 178.502 176.870 -0.120 0.000 1.086 234 L CA 1.572 56.297 54.840 -0.192 0.000 0.760 234 L CB -0.578 41.393 42.059 -0.146 0.000 0.910 234 L HN 0.100 nan 8.230 nan 0.000 0.437 235 D N -1.988 118.327 120.400 -0.142 0.000 2.178 235 D HA -0.162 4.479 4.640 0.001 0.000 0.202 235 D C 2.348 178.637 176.300 -0.018 0.000 0.974 235 D CA 0.855 54.818 54.000 -0.063 0.000 0.841 235 D CB -0.253 40.506 40.800 -0.068 0.000 0.953 235 D HN 0.341 nan 8.370 nan 0.000 0.478 236 C N 0.451 119.720 119.300 -0.052 0.000 2.446 236 C HA -0.070 4.391 4.460 0.001 0.000 0.277 236 C C 2.595 177.637 174.990 0.086 0.000 1.275 236 C CA 0.949 59.988 59.018 0.035 0.000 1.727 236 C CB -0.913 26.873 27.740 0.076 0.000 2.010 236 C HN 0.339 nan 8.230 nan 0.000 0.486 237 Q N -0.107 119.746 119.800 0.087 0.000 2.020 237 Q HA -0.275 4.066 4.340 0.001 0.000 0.202 237 Q C 2.275 178.419 176.000 0.241 0.000 0.982 237 Q CA 2.256 58.200 55.803 0.235 0.000 0.838 237 Q CB -0.356 28.482 28.738 0.167 0.000 0.899 237 Q HN 0.706 nan 8.270 nan 0.000 0.423 238 Q N -0.122 119.756 119.800 0.130 0.000 2.079 238 Q HA -0.068 4.273 4.340 0.001 0.000 0.200 238 Q C 1.888 177.965 176.000 0.128 0.000 0.974 238 Q CA 2.096 57.974 55.803 0.126 0.000 0.840 238 Q CB -0.879 27.909 28.738 0.083 0.000 0.898 238 Q HN 0.508 nan 8.270 nan 0.000 0.430 239 G N -1.087 107.773 108.800 0.101 0.000 2.422 239 G HA2 -0.230 3.731 3.960 0.001 0.000 0.218 239 G HA3 -0.230 3.731 3.960 0.001 0.000 0.218 239 G C 1.416 176.373 174.900 0.095 0.000 1.146 239 G CA 1.272 46.419 45.100 0.079 0.000 0.769 239 G HN 0.442 nan 8.290 nan 0.000 0.547 240 T N 0.525 115.137 114.554 0.097 0.000 2.737 240 T HA -0.051 4.300 4.350 0.001 0.000 0.265 240 T C 2.503 177.211 174.700 0.013 0.000 1.038 240 T CA 1.008 63.121 62.100 0.023 0.000 1.144 240 T CB -0.130 68.737 68.868 -0.001 0.000 0.866 240 T HN 0.252 nan 8.240 nan 0.000 0.434 241 R N 1.074 121.686 120.500 0.187 0.000 2.096 241 R HA -0.057 4.284 4.340 0.001 0.000 0.240 241 R C 2.782 179.014 176.300 -0.114 0.000 1.139 241 R CA 1.465 57.559 56.100 -0.009 0.000 0.952 241 R CB -0.517 29.949 30.300 0.276 0.000 0.854 241 R HN 0.361 nan 8.270 nan 0.000 0.436 242 A N 1.002 123.861 122.820 0.064 0.000 1.933 242 A HA -0.144 4.177 4.320 0.001 0.000 0.218 242 A C 2.076 179.723 177.584 0.105 0.000 1.175 242 A CA 1.019 53.145 52.037 0.148 0.000 0.628 242 A CB -0.391 18.729 19.000 0.201 0.000 0.814 242 A HN 0.238 nan 8.150 nan 0.000 0.444 243 L N -0.268 120.923 121.223 -0.053 0.000 2.056 243 L HA -0.058 4.283 4.340 0.001 0.000 0.207 243 L C 2.272 178.906 176.870 -0.393 0.000 1.078 243 L CA 1.574 56.139 54.840 -0.458 0.000 0.749 243 L CB -0.460 41.247 42.059 -0.586 0.000 0.901 243 L HN 0.395 nan 8.230 nan 0.000 0.433 244 L N -0.974 119.977 121.223 -0.454 0.000 2.046 244 L HA -0.237 4.104 4.340 0.001 0.000 0.208 244 L C 2.652 179.300 176.870 -0.369 0.000 1.077 244 L CA 1.504 55.995 54.840 -0.581 0.000 0.747 244 L CB -0.616 40.868 42.059 -0.958 0.000 0.896 244 L HN 0.373 nan 8.230 nan 0.000 0.432 245 Q N -0.075 119.573 119.800 -0.253 0.000 2.077 245 Q HA -0.205 4.136 4.340 0.001 0.000 0.206 245 Q C 2.067 178.090 176.000 0.037 0.000 0.989 245 Q CA 2.701 58.547 55.803 0.072 0.000 0.853 245 Q CB -0.300 28.551 28.738 0.188 0.000 0.907 245 Q HN 0.373 nan 8.270 nan 0.000 0.418 246 T N 0.768 115.328 114.554 0.009 0.000 2.674 246 T HA -0.110 4.241 4.350 0.001 0.000 0.265 246 T C 1.742 176.440 174.700 -0.003 0.000 1.039 246 T CA 1.422 63.541 62.100 0.031 0.000 1.150 246 T CB -0.342 68.551 68.868 0.042 0.000 0.864 246 T HN 0.223 nan 8.240 nan 0.000 0.427 247 L N 0.678 121.850 121.223 -0.085 0.000 2.012 247 L HA -0.080 4.261 4.340 0.001 0.000 0.210 247 L C 3.046 179.938 176.870 0.035 0.000 1.073 247 L CA 1.547 56.380 54.840 -0.012 0.000 0.748 247 L CB -1.139 40.849 42.059 -0.118 0.000 0.891 247 L HN 0.384 nan 8.230 nan 0.000 0.431 248 G N -0.351 108.431 108.800 -0.031 0.000 2.440 248 G HA2 -0.298 3.663 3.960 0.001 0.000 0.218 248 G HA3 -0.298 3.663 3.960 0.001 0.000 0.218 248 G C 1.333 176.246 174.900 0.023 0.000 1.154 248 G CA 1.224 46.322 45.100 -0.003 0.000 0.767 248 G HN 0.474 nan 8.290 nan 0.000 0.552 249 N N -0.187 118.535 118.700 0.037 0.000 2.244 249 N HA 0.051 4.792 4.740 0.001 0.000 0.183 249 N C 2.043 177.567 175.510 0.024 0.000 1.016 249 N CA 0.261 53.334 53.050 0.039 0.000 0.866 249 N CB -0.105 38.416 38.487 0.056 0.000 0.980 249 N HN 0.233 nan 8.380 nan 0.000 0.430 250 L N -0.476 120.773 121.223 0.042 0.000 2.478 250 L HA 0.088 4.429 4.340 0.001 0.000 0.223 250 L C 1.239 178.012 176.870 -0.162 0.000 1.140 250 L CA 0.392 55.245 54.840 0.022 0.000 0.842 250 L CB -0.048 42.125 42.059 0.190 0.000 0.953 250 L HN 0.308 nan 8.230 nan 0.000 0.452 251 G N -1.615 107.102 108.800 -0.139 0.000 2.148 251 G HA2 -0.260 3.701 3.960 0.001 0.000 0.203 251 G HA3 -0.260 3.701 3.960 0.001 0.000 0.203 251 G C -0.151 174.582 174.900 -0.278 0.000 0.993 251 G CA -0.566 44.406 45.100 -0.212 0.000 0.661 251 G HN 0.199 nan 8.290 nan 0.000 0.518 252 Y N 0.314 120.634 120.300 0.035 0.000 2.403 252 Y HA 0.831 5.382 4.550 0.001 0.000 0.323 252 Y C 0.965 176.868 175.900 0.005 0.000 1.226 252 Y CA -0.845 57.285 58.100 0.050 0.000 1.235 252 Y CB 0.962 39.457 38.460 0.058 0.000 1.248 252 Y HN -0.002 nan 8.280 nan 0.000 0.489 253 R N 1.231 121.839 120.500 0.180 0.000 2.532 253 R HA 0.696 5.037 4.340 0.001 0.000 0.297 253 R C -1.019 175.333 176.300 0.086 0.000 0.984 253 R CA -0.996 55.161 56.100 0.095 0.000 0.884 253 R CB 1.816 32.180 30.300 0.107 0.000 1.182 253 R HN 0.790 nan 8.270 nan 0.000 0.442 254 A N 1.462 124.311 122.820 0.048 0.000 2.279 254 A HA 0.434 4.754 4.320 0.001 0.000 0.303 254 A C 0.016 177.804 177.584 0.340 0.000 1.108 254 A CA -0.399 51.709 52.037 0.119 0.000 0.830 254 A CB 1.148 20.142 19.000 -0.011 0.000 1.106 254 A HN 0.546 nan 8.150 nan 0.000 0.493 255 S N 0.728 116.582 115.700 0.258 0.000 2.411 255 S HA 0.425 4.896 4.470 0.001 0.000 0.294 255 S C 1.117 175.840 174.600 0.204 0.000 1.115 255 S CA -0.089 58.236 58.200 0.207 0.000 1.071 255 S CB 0.496 63.741 63.200 0.075 0.000 0.967 255 S HN 1.270 nan 8.310 nan 0.000 0.488 256 A N 5.992 128.852 122.820 0.066 0.000 1.969 256 A HA -0.043 4.278 4.320 0.001 0.000 0.218 256 A C 2.177 179.606 177.584 -0.259 0.000 1.169 256 A CA 1.305 53.072 52.037 -0.448 0.000 0.635 256 A CB -0.446 18.092 19.000 -0.771 0.000 0.810 256 A HN 0.841 nan 8.150 nan 0.000 0.445 257 K N 0.463 120.788 120.400 -0.124 0.000 2.211 257 K HA -0.113 4.207 4.320 0.001 0.000 0.203 257 K C 1.078 177.641 176.600 -0.061 0.000 1.050 257 K CA 1.764 58.000 56.287 -0.086 0.000 0.945 257 K CB -0.185 32.282 32.500 -0.057 0.000 0.732 257 K HN 0.472 nan 8.250 nan 0.000 0.451 258 K N 0.189 120.568 120.400 -0.034 0.000 2.353 258 K HA 0.231 4.552 4.320 0.001 0.000 0.195 258 K C 0.393 176.986 176.600 -0.011 0.000 1.031 258 K CA 0.046 56.321 56.287 -0.021 0.000 1.079 258 K CB 0.800 33.294 32.500 -0.011 0.000 0.857 258 K HN 0.141 nan 8.250 nan 0.000 0.535 259 A N 1.882 124.696 122.820 -0.010 0.000 2.498 259 A HA 0.046 4.367 4.320 0.001 0.000 0.239 259 A C -0.450 177.115 177.584 -0.031 0.000 1.068 259 A CA 0.245 52.292 52.037 0.016 0.000 0.766 259 A CB 0.142 19.180 19.000 0.063 0.000 1.003 259 A HN 0.229 nan 8.150 nan 0.000 0.497 260 Q N 1.188 120.975 119.800 -0.021 0.000 2.381 260 Q HA 0.564 4.905 4.340 0.001 0.000 0.263 260 Q C -1.258 174.712 176.000 -0.051 0.000 1.030 260 Q CA 0.145 55.932 55.803 -0.026 0.000 0.772 260 Q CB 1.826 30.567 28.738 0.006 0.000 1.232 260 Q HN 0.693 nan 8.270 nan 0.000 0.476 261 I N 1.308 121.813 120.570 -0.108 0.000 2.378 261 I HA 0.252 4.423 4.170 0.001 0.000 0.291 261 I C -0.211 175.877 176.117 -0.048 0.000 0.992 261 I CA -0.875 60.306 61.300 -0.198 0.000 1.154 261 I CB 1.747 39.406 38.000 -0.569 0.000 1.315 261 I HN 0.777 nan 8.210 nan 0.000 0.448 262 C N 5.101 124.428 119.300 0.046 0.000 2.865 262 C HA -0.158 4.303 4.460 0.001 0.000 0.254 262 C C 0.236 175.430 174.990 0.340 0.000 1.239 262 C CA 0.214 59.366 59.018 0.225 0.000 2.512 262 C CB -2.571 25.299 27.740 0.216 0.000 1.556 262 C HN 0.668 nan 8.230 nan 0.000 0.433 263 Q N 0.312 120.277 119.800 0.275 0.000 2.433 263 Q HA 0.399 4.740 4.340 0.001 0.000 0.279 263 Q C 0.564 176.549 176.000 -0.025 0.000 1.105 263 Q CA -0.793 55.107 55.803 0.162 0.000 0.815 263 Q CB 1.606 30.405 28.738 0.102 0.000 1.403 263 Q HN 0.501 nan 8.270 nan 0.000 0.435 264 K N 0.194 120.418 120.400 -0.293 0.000 2.361 264 K HA 0.077 4.398 4.320 0.001 0.000 0.196 264 K C 0.038 176.610 176.600 -0.047 0.000 1.039 264 K CA 0.678 56.691 56.287 -0.456 0.000 1.001 264 K CB 0.647 32.737 32.500 -0.683 0.000 0.795 264 K HN 0.459 nan 8.250 nan 0.000 0.495 265 Q N 0.725 120.527 119.800 0.004 0.000 2.304 265 Q HA 0.311 4.652 4.340 0.001 0.000 0.270 265 Q C -1.348 174.668 176.000 0.027 0.000 1.035 265 Q CA -0.660 55.161 55.803 0.030 0.000 0.781 265 Q CB 2.481 31.215 28.738 -0.006 0.000 1.261 265 Q HN -0.050 nan 8.270 nan 0.000 0.444 266 V N -0.939 118.961 119.914 -0.023 0.000 3.159 266 V HA 0.649 4.770 4.120 0.001 0.000 0.308 266 V C -1.303 174.768 176.094 -0.039 0.000 1.190 266 V CA -1.146 61.136 62.300 -0.030 0.000 1.037 266 V CB 2.337 34.132 31.823 -0.046 0.000 1.060 266 V HN 0.588 nan 8.190 nan 0.000 0.437 267 K N 1.708 122.109 120.400 0.002 0.000 2.235 267 K HA 0.594 4.915 4.320 0.001 0.000 0.266 267 K C -1.965 174.691 176.600 0.094 0.000 0.980 267 K CA -0.515 55.789 56.287 0.028 0.000 0.849 267 K CB 1.961 34.464 32.500 0.004 0.000 1.098 267 K HN 0.808 nan 8.250 nan 0.000 0.445 268 Y N 3.792 124.068 120.300 -0.039 0.000 2.373 268 Y HA 0.184 4.735 4.550 0.001 0.000 0.336 268 Y C -0.151 175.755 175.900 0.010 0.000 0.979 268 Y CA -1.120 56.964 58.100 -0.025 0.000 1.080 268 Y CB 0.781 39.215 38.460 -0.044 0.000 1.190 268 Y HN 0.579 nan 8.280 nan 0.000 0.446 269 L N 5.588 126.521 121.223 -0.483 0.000 4.040 269 L HA -0.214 4.127 4.340 0.001 0.000 0.410 269 L C 1.259 177.880 176.870 -0.415 0.000 1.187 269 L CA 1.657 56.235 54.840 -0.437 0.000 0.956 269 L CB -1.599 40.214 42.059 -0.410 0.000 2.022 269 L HN 1.244 nan 8.230 nan 0.000 0.897 270 G N -3.283 105.349 108.800 -0.280 0.000 2.245 270 G HA2 -0.390 3.571 3.960 0.001 0.000 0.264 270 G HA3 -0.390 3.571 3.960 0.001 0.000 0.264 270 G C 0.205 174.973 174.900 -0.220 0.000 0.985 270 G CA 0.392 45.334 45.100 -0.262 0.000 0.625 270 G HN 0.424 nan 8.290 nan 0.000 0.536 271 Y N 0.443 120.734 120.300 -0.016 0.000 2.319 271 Y HA 0.581 5.132 4.550 0.001 0.000 0.328 271 Y C 0.758 176.650 175.900 -0.014 0.000 1.133 271 Y CA -1.265 56.834 58.100 -0.003 0.000 1.265 271 Y CB 1.054 39.525 38.460 0.019 0.000 1.218 271 Y HN 0.145 nan 8.280 nan 0.000 0.508 272 L N 5.839 127.154 121.223 0.154 0.000 2.265 272 L HA 0.393 4.734 4.340 0.001 0.000 0.288 272 L C -1.216 175.662 176.870 0.013 0.000 1.058 272 L CA -0.300 54.571 54.840 0.052 0.000 0.809 272 L CB -0.243 41.837 42.059 0.034 0.000 1.179 272 L HN 0.594 nan 8.230 nan 0.000 0.429 273 L N 6.590 127.771 121.223 -0.070 0.000 2.282 273 L HA 0.566 4.907 4.340 0.001 0.000 0.288 273 L C -0.019 176.799 176.870 -0.087 0.000 1.033 273 L CA -0.584 54.159 54.840 -0.162 0.000 0.807 273 L CB 1.270 43.033 42.059 -0.494 0.000 1.209 273 L HN 0.680 nan 8.230 nan 0.000 0.423 274 K N 0.000 120.396 120.400 -0.006 0.000 2.780 274 K HA 0.000 4.321 4.320 0.001 0.000 0.191 274 K CA 0.000 56.301 56.287 0.024 0.000 0.838 274 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 274 K HN 0.000 nan 8.250 nan 0.000 0.543