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 2ckd_1_B DATA FIRST_RESID 13 DATA SEQUENCE SVGTTAVMVA AARAAETDRP DALIRDPYAK LLVTNTGAGA LWEAMLDPSM DATA SEQUENCE VAKVEAIDAE AAAMVEHMRS YQAVRTNFFD TYFNNAVIDG IRQFVILASG DATA SEQUENCE LDSRAYRLDW PTGTTVYEID QPKVLAYKST TLAEHGVTPT ADRREVPIDL DATA SEQUENCE RQDWPPALRS AGFDPSARTA WLAEGLLMYL PATAQDGLFT EIGGLSAVGS DATA SEQUENCE RIAVETSPLH GDEWREQMQL RFRRVSDALG FEQAVDVQEL IYHDENRAVV DATA SEQUENCE ADWLNRHGWR ATAQSAPDEM RRVGRWGDGV PMADDKDAFA EFVTAHRL 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.530 174.600 -0.117 0.000 1.055 13 S CA 0.000 58.146 58.200 -0.089 0.000 1.107 13 S CB 0.000 63.145 63.200 -0.092 0.000 0.593 14 V N 3.150 122.959 119.914 -0.175 0.000 2.427 14 V HA 0.690 4.810 4.120 0.000 0.000 0.286 14 V C 0.897 176.914 176.094 -0.129 0.000 1.034 14 V CA -0.432 61.765 62.300 -0.172 0.000 0.893 14 V CB 0.957 32.616 31.823 -0.274 0.000 0.982 14 V HN 0.486 nan 8.190 nan 0.000 0.452 15 G N 2.598 111.326 108.800 -0.119 0.000 2.265 15 G HA2 0.133 4.093 3.960 0.000 0.000 0.240 15 G HA3 0.133 4.093 3.960 0.000 0.000 0.240 15 G C 1.202 176.042 174.900 -0.100 0.000 1.270 15 G CA 0.516 45.549 45.100 -0.112 0.000 0.901 15 G HN 1.031 nan 8.290 nan 0.000 0.507 16 T N -0.024 114.494 114.554 -0.059 0.000 2.977 16 T HA -0.149 4.201 4.350 0.000 0.000 0.271 16 T C 2.145 176.742 174.700 -0.172 0.000 1.105 16 T CA 1.817 63.885 62.100 -0.055 0.000 1.116 16 T CB -0.287 68.628 68.868 0.079 0.000 0.878 16 T HN 0.356 nan 8.240 nan 0.000 0.509 17 T N 2.043 116.525 114.554 -0.120 0.000 2.777 17 T HA 0.113 4.464 4.350 0.000 0.000 0.266 17 T C 2.493 177.101 174.700 -0.152 0.000 1.040 17 T CA 1.200 63.225 62.100 -0.126 0.000 1.141 17 T CB -0.829 68.045 68.868 0.011 0.000 0.868 17 T HN 0.622 nan 8.240 nan 0.000 0.444 18 A N 1.059 123.804 122.820 -0.125 0.000 1.908 18 A HA -0.089 4.231 4.320 0.000 0.000 0.218 18 A C 2.574 180.084 177.584 -0.124 0.000 1.181 18 A CA 1.537 53.514 52.037 -0.099 0.000 0.627 18 A CB -1.087 17.859 19.000 -0.090 0.000 0.818 18 A HN 0.358 nan 8.150 nan 0.000 0.445 19 V N -0.340 119.466 119.914 -0.180 0.000 2.237 19 V HA -0.332 3.789 4.120 0.000 0.000 0.245 19 V C 2.567 178.462 176.094 -0.331 0.000 1.046 19 V CA 2.311 64.491 62.300 -0.201 0.000 1.007 19 V CB -0.720 30.995 31.823 -0.180 0.000 0.638 19 V HN 0.713 nan 8.190 nan 0.000 0.445 20 M N -0.355 118.848 119.600 -0.662 0.000 2.108 20 M HA -0.216 4.265 4.480 0.000 0.000 0.257 20 M C 2.086 178.184 176.300 -0.337 0.000 1.071 20 M CA 2.037 56.800 55.300 -0.895 0.000 1.093 20 M CB -0.209 31.670 32.600 -1.201 0.000 1.345 20 M HN 0.228 nan 8.290 nan 0.000 0.403 21 V N 0.221 120.015 119.914 -0.200 0.000 2.515 21 V HA -0.197 3.923 4.120 0.000 0.000 0.250 21 V C 2.505 178.583 176.094 -0.027 0.000 1.058 21 V CA 1.739 64.007 62.300 -0.053 0.000 1.064 21 V CB -0.863 30.960 31.823 0.000 0.000 0.675 21 V HN 0.644 nan 8.190 nan 0.000 0.461 22 A N -0.203 122.590 122.820 -0.045 0.000 1.872 22 A HA -0.009 4.311 4.320 0.000 0.000 0.214 22 A C 2.433 180.017 177.584 0.001 0.000 1.187 22 A CA 1.668 53.702 52.037 -0.006 0.000 0.614 22 A CB -0.766 18.234 19.000 0.001 0.000 0.826 22 A HN 0.537 nan 8.150 nan 0.000 0.442 23 A N 0.150 122.961 122.820 -0.016 0.000 1.917 23 A HA 0.059 4.379 4.320 0.000 0.000 0.219 23 A C 2.504 180.109 177.584 0.035 0.000 1.182 23 A CA 2.377 54.433 52.037 0.031 0.000 0.633 23 A CB -1.088 17.961 19.000 0.081 0.000 0.819 23 A HN 1.087 nan 8.150 nan 0.000 0.448 24 A N -0.529 122.305 122.820 0.023 0.000 1.883 24 A HA -0.201 4.119 4.320 0.000 0.000 0.217 24 A C 2.269 179.874 177.584 0.035 0.000 1.186 24 A CA 1.713 53.776 52.037 0.045 0.000 0.624 24 A CB -0.527 18.511 19.000 0.062 0.000 0.822 24 A HN 0.544 nan 8.150 nan 0.000 0.444 25 R N -0.827 119.689 120.500 0.025 0.000 2.083 25 R HA -0.141 4.199 4.340 0.000 0.000 0.237 25 R C 2.486 178.794 176.300 0.013 0.000 1.137 25 R CA 1.380 57.491 56.100 0.018 0.000 0.951 25 R CB -0.453 29.860 30.300 0.022 0.000 0.851 25 R HN 0.530 nan 8.270 nan 0.000 0.434 26 A N 0.703 123.532 122.820 0.016 0.000 1.972 26 A HA -0.097 4.223 4.320 0.000 0.000 0.219 26 A C 2.281 179.873 177.584 0.015 0.000 1.169 26 A CA 1.615 53.658 52.037 0.011 0.000 0.635 26 A CB -0.510 18.502 19.000 0.019 0.000 0.810 26 A HN 0.444 nan 8.150 nan 0.000 0.446 27 A N -0.096 122.739 122.820 0.025 0.000 1.858 27 A HA -0.145 4.176 4.320 0.000 0.000 0.216 27 A C 1.988 179.585 177.584 0.021 0.000 1.190 27 A CA 2.070 54.123 52.037 0.028 0.000 0.617 27 A CB -0.539 18.485 19.000 0.040 0.000 0.827 27 A HN 0.540 nan 8.150 nan 0.000 0.443 28 E N -0.337 119.875 120.200 0.021 0.000 2.077 28 E HA -0.129 4.221 4.350 0.000 0.000 0.193 28 E C 1.955 178.557 176.600 0.003 0.000 0.989 28 E CA 1.952 58.360 56.400 0.014 0.000 0.800 28 E CB -0.645 29.063 29.700 0.013 0.000 0.746 28 E HN 0.486 nan 8.360 nan 0.000 0.452 29 T N 0.710 115.262 114.554 -0.004 0.000 2.737 29 T HA -0.163 4.187 4.350 0.000 0.000 0.269 29 T C 0.864 175.555 174.700 -0.016 0.000 1.040 29 T CA 1.645 63.734 62.100 -0.018 0.000 1.142 29 T CB -0.362 68.486 68.868 -0.033 0.000 0.861 29 T HN 0.218 nan 8.240 nan 0.000 0.456 30 D N 0.310 120.705 120.400 -0.007 0.000 2.347 30 D HA 0.076 4.716 4.640 0.000 0.000 0.213 30 D C 0.899 177.198 176.300 -0.001 0.000 0.985 30 D CA 0.181 54.178 54.000 -0.005 0.000 0.879 30 D CB -0.030 40.770 40.800 -0.000 0.000 0.919 30 D HN 0.378 nan 8.370 nan 0.000 0.526 31 R N 1.461 121.962 120.500 0.002 0.000 2.698 31 R HA 0.039 4.379 4.340 0.000 0.000 0.266 31 R C -1.266 175.035 176.300 0.001 0.000 1.026 31 R CA -0.719 55.384 56.100 0.005 0.000 1.102 31 R CB 0.075 30.381 30.300 0.009 0.000 0.978 31 R HN 0.041 nan 8.270 nan 0.000 0.436 32 P HA -0.200 nan 4.420 nan 0.000 0.216 32 P C 0.044 177.344 177.300 -0.000 0.000 1.150 32 P CA 1.485 64.585 63.100 0.000 0.000 0.843 32 P CB 0.208 31.910 31.700 0.003 0.000 0.787 33 D N -0.486 119.915 120.400 0.002 0.000 2.615 33 D HA 0.284 4.924 4.640 0.000 0.000 0.236 33 D C 0.229 176.530 176.300 0.001 0.000 1.233 33 D CA -0.217 53.784 54.000 0.002 0.000 0.829 33 D CB 0.229 41.033 40.800 0.006 0.000 1.024 33 D HN 0.058 nan 8.370 nan 0.000 0.490 34 A N 0.679 123.498 122.820 -0.002 0.000 2.531 34 A HA -0.035 4.285 4.320 0.000 0.000 0.236 34 A C 1.256 178.837 177.584 -0.005 0.000 1.062 34 A CA -0.120 51.915 52.037 -0.003 0.000 0.760 34 A CB 0.488 19.483 19.000 -0.008 0.000 0.995 34 A HN 0.329 nan 8.150 nan 0.000 0.501 35 L N 2.086 123.308 121.223 -0.002 0.000 2.291 35 L HA 0.195 4.535 4.340 0.000 0.000 0.214 35 L C 0.349 177.211 176.870 -0.013 0.000 1.120 35 L CA 1.646 56.483 54.840 -0.005 0.000 0.799 35 L CB -0.456 41.603 42.059 -0.001 0.000 0.925 35 L HN 0.773 nan 8.230 nan 0.000 0.446 36 I N -4.230 116.331 120.570 -0.015 0.000 3.004 36 I HA 0.457 4.627 4.170 0.000 0.000 0.305 36 I C -0.970 175.133 176.117 -0.024 0.000 1.312 36 I CA -0.905 60.383 61.300 -0.020 0.000 0.992 36 I CB 1.885 39.874 38.000 -0.018 0.000 1.282 36 I HN -0.278 nan 8.210 nan 0.000 0.449 37 R N 2.099 122.579 120.500 -0.033 0.000 2.371 37 R HA 0.342 4.682 4.340 0.000 0.000 0.312 37 R C -1.422 174.840 176.300 -0.064 0.000 0.980 37 R CA -0.674 55.397 56.100 -0.050 0.000 0.867 37 R CB 1.326 31.591 30.300 -0.059 0.000 1.163 37 R HN 0.682 nan 8.270 nan 0.000 0.492 38 D N 4.864 125.227 120.400 -0.061 0.000 2.485 38 D HA 0.146 4.786 4.640 0.000 0.000 0.221 38 D C -1.394 174.797 176.300 -0.181 0.000 1.112 38 D CA -2.306 51.649 54.000 -0.075 0.000 0.911 38 D CB 1.332 42.129 40.800 -0.005 0.000 1.019 38 D HN 0.214 nan 8.370 nan 0.000 0.516 39 P HA -0.092 nan 4.420 nan 0.000 0.230 39 P C 0.547 177.519 177.300 -0.546 0.000 1.158 39 P CA 0.715 63.516 63.100 -0.499 0.000 0.769 39 P CB -0.055 31.278 31.700 -0.612 0.000 0.807 40 Y N -1.023 119.272 120.300 -0.008 0.000 2.457 40 Y HA 0.382 4.932 4.550 0.001 0.000 0.263 40 Y C 2.561 178.434 175.900 -0.045 0.000 1.164 40 Y CA 0.040 58.113 58.100 -0.045 0.000 1.274 40 Y CB -0.675 37.733 38.460 -0.087 0.000 1.097 40 Y HN -0.079 nan 8.280 nan 0.000 0.523 41 A N 1.078 123.931 122.820 0.055 0.000 1.858 41 A HA -0.195 4.125 4.320 0.000 0.000 0.216 41 A C 2.285 179.892 177.584 0.037 0.000 1.190 41 A CA 1.562 53.627 52.037 0.047 0.000 0.617 41 A CB -0.443 18.574 19.000 0.028 0.000 0.827 41 A HN 0.273 nan 8.150 nan 0.000 0.443 42 K N -0.564 119.849 120.400 0.021 0.000 2.034 42 K HA -0.194 4.126 4.320 0.000 0.000 0.214 42 K C 2.017 178.633 176.600 0.027 0.000 1.051 42 K CA 1.799 58.101 56.287 0.026 0.000 0.931 42 K CB -0.533 31.978 32.500 0.019 0.000 0.715 42 K HN 0.519 nan 8.250 nan 0.000 0.446 43 L N 1.040 122.271 121.223 0.013 0.000 1.990 43 L HA -0.264 4.076 4.340 0.000 0.000 0.213 43 L C 2.414 179.260 176.870 -0.041 0.000 1.072 43 L CA 1.417 56.229 54.840 -0.046 0.000 0.755 43 L CB -0.282 41.718 42.059 -0.097 0.000 0.889 43 L HN 0.283 nan 8.230 nan 0.000 0.432 44 L N -1.487 119.735 121.223 -0.002 0.000 2.083 44 L HA -0.212 4.129 4.340 0.000 0.000 0.209 44 L C 2.411 179.378 176.870 0.162 0.000 1.083 44 L CA 0.756 55.645 54.840 0.082 0.000 0.752 44 L CB -0.526 41.582 42.059 0.081 0.000 0.899 44 L HN 0.134 nan 8.230 nan 0.000 0.433 45 V N -0.687 119.284 119.914 0.094 0.000 2.307 45 V HA -0.257 3.864 4.120 0.000 0.000 0.245 45 V C 2.559 178.714 176.094 0.102 0.000 1.045 45 V CA 2.283 64.636 62.300 0.088 0.000 1.024 45 V CB -0.676 31.189 31.823 0.071 0.000 0.651 45 V HN 0.441 nan 8.190 nan 0.000 0.449 46 T N 0.107 114.713 114.554 0.086 0.000 2.720 46 T HA -0.188 4.163 4.350 0.000 0.000 0.268 46 T C 1.513 176.273 174.700 0.099 0.000 1.037 46 T CA 1.587 63.736 62.100 0.081 0.000 1.144 46 T CB -0.430 68.473 68.868 0.057 0.000 0.864 46 T HN 0.513 nan 8.240 nan 0.000 0.444 47 N N 0.492 119.268 118.700 0.127 0.000 2.434 47 N HA 0.016 4.756 4.740 0.000 0.000 0.196 47 N C 0.922 176.578 175.510 0.243 0.000 1.183 47 N CA 0.319 53.477 53.050 0.181 0.000 0.849 47 N CB 0.204 38.774 38.487 0.139 0.000 0.992 47 N HN 0.354 nan 8.380 nan 0.000 0.460 48 T N -0.983 113.652 114.554 0.135 0.000 3.035 48 T HA 0.105 4.455 4.350 0.000 0.000 0.259 48 T C 1.629 176.345 174.700 0.027 0.000 1.078 48 T CA 0.885 62.986 62.100 0.002 0.000 1.132 48 T CB 0.334 69.178 68.868 -0.041 0.000 0.900 48 T HN 0.438 nan 8.240 nan 0.000 0.480 49 G N 1.317 110.157 108.800 0.066 0.000 2.498 49 G HA2 -0.324 3.636 3.960 0.000 0.000 0.229 49 G HA3 -0.324 3.636 3.960 0.000 0.000 0.229 49 G C 1.281 176.230 174.900 0.082 0.000 1.156 49 G CA 0.254 45.394 45.100 0.066 0.000 0.680 49 G HN 0.775 nan 8.290 nan 0.000 0.512 50 A N 1.216 124.085 122.820 0.081 0.000 2.209 50 A HA 0.482 4.802 4.320 0.000 0.000 0.212 50 A C 2.546 180.249 177.584 0.198 0.000 1.158 50 A CA 1.805 53.918 52.037 0.127 0.000 0.742 50 A CB -0.749 18.325 19.000 0.124 0.000 0.790 50 A HN 1.688 nan 8.150 nan 0.000 0.472 51 G N -0.148 108.749 108.800 0.161 0.000 2.402 51 G HA2 0.034 3.995 3.960 0.000 0.000 0.216 51 G HA3 0.034 3.995 3.960 0.000 0.000 0.216 51 G C 1.748 176.725 174.900 0.130 0.000 1.162 51 G CA 1.110 46.325 45.100 0.190 0.000 0.777 51 G HN 0.727 nan 8.290 nan 0.000 0.539 52 A N 0.876 123.751 122.820 0.091 0.000 1.909 52 A HA -0.210 4.111 4.320 0.000 0.000 0.221 52 A C 2.383 179.869 177.584 -0.163 0.000 1.223 52 A CA 2.246 54.338 52.037 0.093 0.000 0.658 52 A CB -0.676 18.483 19.000 0.266 0.000 0.831 52 A HN 0.680 nan 8.150 nan 0.000 0.462 53 L N -1.525 119.379 121.223 -0.531 0.000 2.017 53 L HA -0.101 4.239 4.340 0.000 0.000 0.208 53 L C 2.226 178.564 176.870 -0.886 0.000 1.073 53 L CA 2.116 56.194 54.840 -1.269 0.000 0.745 53 L CB -0.989 40.286 42.059 -1.308 0.000 0.894 53 L HN 0.596 nan 8.230 nan 0.000 0.432 54 W N 0.256 121.367 121.300 -0.315 0.000 2.381 54 W HA -0.084 4.577 4.660 0.000 0.000 0.301 54 W C 2.528 178.942 176.519 -0.176 0.000 1.205 54 W CA 1.112 58.312 57.345 -0.241 0.000 1.285 54 W CB -0.388 28.976 29.460 -0.160 0.000 1.133 54 W HN 0.159 nan 8.180 nan 0.000 0.521 55 E N 0.404 120.644 120.200 0.067 0.000 2.070 55 E HA -0.254 4.097 4.350 0.000 0.000 0.197 55 E C 2.333 178.930 176.600 -0.006 0.000 1.004 55 E CA 1.634 58.061 56.400 0.044 0.000 0.805 55 E CB -0.439 29.293 29.700 0.053 0.000 0.744 55 E HN 0.260 nan 8.360 nan 0.000 0.451 56 A N 0.599 123.374 122.820 -0.074 0.000 1.898 56 A HA -0.159 4.162 4.320 0.000 0.000 0.216 56 A C 2.097 179.624 177.584 -0.095 0.000 1.181 56 A CA 1.248 53.245 52.037 -0.066 0.000 0.620 56 A CB -0.372 18.596 19.000 -0.052 0.000 0.819 56 A HN 0.203 nan 8.150 nan 0.000 0.442 57 M N -0.909 118.580 119.600 -0.185 0.000 2.132 57 M HA -0.001 4.480 4.480 0.000 0.000 0.263 57 M C 1.770 178.034 176.300 -0.059 0.000 1.065 57 M CA 1.378 56.576 55.300 -0.170 0.000 1.122 57 M CB -0.148 32.257 32.600 -0.325 0.000 1.365 57 M HN 0.378 nan 8.290 nan 0.000 0.411 58 L N -0.237 120.978 121.223 -0.012 0.000 2.395 58 L HA -0.078 4.263 4.340 0.000 0.000 0.218 58 L C 0.678 177.567 176.870 0.032 0.000 1.130 58 L CA -0.045 54.816 54.840 0.036 0.000 0.826 58 L CB -0.520 41.583 42.059 0.073 0.000 0.941 58 L HN 0.209 nan 8.230 nan 0.000 0.451 59 D N 0.660 121.071 120.400 0.019 0.000 2.472 59 D HA -0.039 4.602 4.640 0.000 0.000 0.248 59 D C -1.535 174.779 176.300 0.023 0.000 1.174 59 D CA -1.464 52.549 54.000 0.022 0.000 0.883 59 D CB 1.356 42.167 40.800 0.018 0.000 1.149 59 D HN -0.083 nan 8.370 nan 0.000 0.488 60 P HA -0.159 nan 4.420 nan 0.000 0.218 60 P C 0.903 178.216 177.300 0.022 0.000 1.146 60 P CA 1.353 64.468 63.100 0.025 0.000 0.820 60 P CB 0.108 31.822 31.700 0.023 0.000 0.778 61 S N -3.322 112.390 115.700 0.020 0.000 2.556 61 S HA 0.150 4.621 4.470 0.000 0.000 0.216 61 S C 1.385 175.996 174.600 0.018 0.000 0.970 61 S CA 0.043 58.254 58.200 0.018 0.000 0.912 61 S CB -0.524 62.687 63.200 0.017 0.000 0.790 61 S HN -0.047 nan 8.310 nan 0.000 0.504 62 M N 1.271 120.882 119.600 0.019 0.000 2.505 62 M HA 0.294 4.774 4.480 0.000 0.000 0.230 62 M C 1.520 177.831 176.300 0.018 0.000 1.153 62 M CA -0.038 55.272 55.300 0.017 0.000 0.997 62 M CB -0.537 32.070 32.600 0.011 0.000 1.606 62 M HN 0.239 nan 8.290 nan 0.000 0.481 63 V N 1.058 120.985 119.914 0.021 0.000 2.255 63 V HA -0.277 3.843 4.120 0.000 0.000 0.247 63 V C 2.513 178.620 176.094 0.022 0.000 1.051 63 V CA 2.383 64.698 62.300 0.025 0.000 1.018 63 V CB -0.548 31.291 31.823 0.026 0.000 0.641 63 V HN 0.527 nan 8.190 nan 0.000 0.445 64 A N -0.931 121.900 122.820 0.019 0.000 1.898 64 A HA -0.172 4.149 4.320 0.000 0.000 0.216 64 A C 2.262 179.855 177.584 0.016 0.000 1.181 64 A CA 1.524 53.571 52.037 0.017 0.000 0.620 64 A CB -0.395 18.613 19.000 0.014 0.000 0.819 64 A HN 0.459 nan 8.150 nan 0.000 0.442 65 K N -0.178 120.232 120.400 0.016 0.000 2.057 65 K HA -0.073 4.247 4.320 0.000 0.000 0.207 65 K C 2.015 178.625 176.600 0.016 0.000 1.049 65 K CA 1.346 57.642 56.287 0.016 0.000 0.931 65 K CB -0.779 31.732 32.500 0.018 0.000 0.714 65 K HN 0.345 nan 8.250 nan 0.000 0.440 66 V N 2.344 122.268 119.914 0.017 0.000 2.287 66 V HA -0.230 3.891 4.120 0.000 0.000 0.248 66 V C 2.362 178.470 176.094 0.024 0.000 1.053 66 V CA 1.735 64.047 62.300 0.020 0.000 1.027 66 V CB -0.389 31.448 31.823 0.024 0.000 0.646 66 V HN 0.322 nan 8.190 nan 0.000 0.447 67 E N 0.230 120.444 120.200 0.023 0.000 2.097 67 E HA -0.264 4.086 4.350 0.000 0.000 0.196 67 E C 2.382 178.992 176.600 0.015 0.000 1.000 67 E CA 1.557 57.969 56.400 0.020 0.000 0.804 67 E CB -0.484 29.227 29.700 0.018 0.000 0.740 67 E HN 0.596 nan 8.360 nan 0.000 0.454 68 A N 1.238 124.066 122.820 0.014 0.000 1.917 68 A HA -0.214 4.107 4.320 0.000 0.000 0.219 68 A C 2.284 179.874 177.584 0.010 0.000 1.182 68 A CA 1.524 53.567 52.037 0.010 0.000 0.633 68 A CB -0.674 18.331 19.000 0.010 0.000 0.819 68 A HN 0.187 nan 8.150 nan 0.000 0.448 69 I N -1.362 119.216 120.570 0.012 0.000 2.193 69 I HA -0.041 4.129 4.170 0.000 0.000 0.240 69 I C 0.458 176.581 176.117 0.011 0.000 1.084 69 I CA 1.325 62.633 61.300 0.012 0.000 1.365 69 I CB -0.064 37.946 38.000 0.016 0.000 1.064 69 I HN 0.388 nan 8.210 nan 0.000 0.410 70 D N -0.929 119.480 120.400 0.015 0.000 2.614 70 D HA 0.346 4.986 4.640 0.000 0.000 0.203 70 D C 0.320 176.628 176.300 0.013 0.000 1.312 70 D CA 0.018 54.024 54.000 0.010 0.000 0.889 70 D CB 1.261 42.065 40.800 0.007 0.000 1.615 70 D HN 0.102 nan 8.370 nan 0.000 0.567 71 A N 3.435 126.259 122.820 0.006 0.000 1.917 71 A HA -0.181 4.139 4.320 0.000 0.000 0.219 71 A C 1.762 179.349 177.584 0.005 0.000 1.182 71 A CA 1.821 53.862 52.037 0.007 0.000 0.633 71 A CB -0.405 18.596 19.000 0.002 0.000 0.819 71 A HN 0.658 nan 8.150 nan 0.000 0.448 72 E N -0.610 119.583 120.200 -0.011 0.000 2.150 72 E HA 0.019 4.370 4.350 0.000 0.000 0.193 72 E C 2.206 178.789 176.600 -0.028 0.000 0.985 72 E CA 0.876 57.257 56.400 -0.031 0.000 0.814 72 E CB -0.244 29.421 29.700 -0.059 0.000 0.752 72 E HN 0.616 nan 8.360 nan 0.000 0.466 73 A N 1.011 123.831 122.820 -0.001 0.000 1.858 73 A HA -0.152 4.168 4.320 0.000 0.000 0.216 73 A C 2.379 180.029 177.584 0.110 0.000 1.190 73 A CA 1.795 53.863 52.037 0.052 0.000 0.617 73 A CB -0.878 18.170 19.000 0.079 0.000 0.827 73 A HN 0.331 nan 8.150 nan 0.000 0.443 74 A N -0.219 122.649 122.820 0.081 0.000 1.933 74 A HA 0.147 4.467 4.320 0.000 0.000 0.218 74 A C 2.491 180.135 177.584 0.100 0.000 1.175 74 A CA 2.127 54.218 52.037 0.089 0.000 0.628 74 A CB -1.006 18.028 19.000 0.056 0.000 0.814 74 A HN 1.102 nan 8.150 nan 0.000 0.444 75 A N -0.450 122.413 122.820 0.071 0.000 1.908 75 A HA -0.153 4.168 4.320 0.000 0.000 0.218 75 A C 2.258 179.932 177.584 0.149 0.000 1.181 75 A CA 1.876 53.960 52.037 0.079 0.000 0.627 75 A CB -0.523 18.496 19.000 0.031 0.000 0.818 75 A HN 0.525 nan 8.150 nan 0.000 0.445 76 M N -0.727 118.952 119.600 0.131 0.000 2.132 76 M HA -0.107 4.373 4.480 0.000 0.000 0.263 76 M C 2.198 178.725 176.300 0.378 0.000 1.065 76 M CA 1.266 56.679 55.300 0.188 0.000 1.122 76 M CB -0.815 31.742 32.600 -0.071 0.000 1.365 76 M HN 0.261 nan 8.290 nan 0.000 0.411 77 V N 0.680 120.831 119.914 0.396 0.000 2.252 77 V HA -0.275 3.845 4.120 0.000 0.000 0.249 77 V C 2.572 178.827 176.094 0.269 0.000 1.056 77 V CA 2.110 64.632 62.300 0.369 0.000 1.022 77 V CB -0.855 31.105 31.823 0.228 0.000 0.641 77 V HN 0.489 nan 8.190 nan 0.000 0.445 78 E N -0.203 120.123 120.200 0.211 0.000 2.038 78 E HA -0.287 4.064 4.350 0.000 0.000 0.195 78 E C 2.293 179.010 176.600 0.196 0.000 1.000 78 E CA 1.905 58.403 56.400 0.164 0.000 0.803 78 E CB -0.508 29.265 29.700 0.122 0.000 0.750 78 E HN 0.772 nan 8.360 nan 0.000 0.448 79 H N 0.332 119.509 119.070 0.178 0.000 2.319 79 H HA -0.145 4.411 4.556 0.000 0.000 0.297 79 H C 2.308 177.808 175.328 0.287 0.000 1.097 79 H CA 1.987 58.158 56.048 0.205 0.000 1.285 79 H CB -0.212 29.709 29.762 0.266 0.000 1.368 79 H HN 0.221 nan 8.280 nan 0.000 0.495 80 M N 0.383 120.186 119.600 0.337 0.000 2.117 80 M HA -0.186 4.295 4.480 0.000 0.000 0.262 80 M C 2.696 179.119 176.300 0.205 0.000 1.065 80 M CA 1.460 56.949 55.300 0.316 0.000 1.114 80 M CB -0.187 32.670 32.600 0.427 0.000 1.361 80 M HN 0.205 nan 8.290 nan 0.000 0.408 81 R N -0.516 120.083 120.500 0.165 0.000 2.080 81 R HA -0.160 4.181 4.340 0.000 0.000 0.236 81 R C 2.152 178.494 176.300 0.070 0.000 1.137 81 R CA 2.343 58.507 56.100 0.107 0.000 0.943 81 R CB -0.384 29.971 30.300 0.091 0.000 0.846 81 R HN 0.353 nan 8.270 nan 0.000 0.431 82 S N -0.236 115.494 115.700 0.050 0.000 2.351 82 S HA -0.218 4.252 4.470 0.000 0.000 0.220 82 S C 1.580 176.184 174.600 0.007 0.000 1.035 82 S CA 1.583 59.795 58.200 0.020 0.000 1.031 82 S CB -0.616 62.591 63.200 0.011 0.000 0.928 82 S HN 0.477 nan 8.310 nan 0.000 0.433 83 Y N 2.432 122.630 120.300 -0.171 0.000 2.114 83 Y HA -0.247 4.304 4.550 0.000 0.000 0.282 83 Y C 2.499 178.413 175.900 0.022 0.000 1.165 83 Y CA 1.933 59.963 58.100 -0.117 0.000 1.148 83 Y CB -0.446 37.863 38.460 -0.251 0.000 0.972 83 Y HN 0.217 nan 8.280 nan 0.000 0.504 84 Q N -0.062 119.736 119.800 -0.003 0.000 2.170 84 Q HA -0.133 4.207 4.340 0.000 0.000 0.203 84 Q C 2.540 178.486 176.000 -0.090 0.000 0.976 84 Q CA 1.278 57.047 55.803 -0.056 0.000 0.858 84 Q CB -0.757 28.022 28.738 0.068 0.000 0.907 84 Q HN 0.649 nan 8.270 nan 0.000 0.433 85 A N 0.418 123.206 122.820 -0.053 0.000 1.898 85 A HA -0.103 4.217 4.320 0.000 0.000 0.216 85 A C 2.454 179.991 177.584 -0.079 0.000 1.181 85 A CA 1.374 53.384 52.037 -0.044 0.000 0.620 85 A CB -0.627 18.366 19.000 -0.013 0.000 0.819 85 A HN 0.195 nan 8.150 nan 0.000 0.442 86 V N 0.973 120.826 119.914 -0.101 0.000 2.295 86 V HA -0.287 3.834 4.120 0.000 0.000 0.246 86 V C 2.768 178.761 176.094 -0.168 0.000 1.049 86 V CA 2.434 64.687 62.300 -0.077 0.000 1.024 86 V CB -0.898 30.909 31.823 -0.025 0.000 0.648 86 V HN 0.847 nan 8.190 nan 0.000 0.447 87 R N -0.072 120.219 120.500 -0.349 0.000 2.075 87 R HA -0.130 4.210 4.340 0.000 0.000 0.232 87 R C 2.138 178.178 176.300 -0.434 0.000 1.126 87 R CA 2.048 57.750 56.100 -0.663 0.000 0.963 87 R CB -1.163 28.730 30.300 -0.677 0.000 0.858 87 R HN 0.368 nan 8.270 nan 0.000 0.435 88 T N 1.172 115.617 114.554 -0.181 0.000 2.684 88 T HA -0.212 4.138 4.350 0.000 0.000 0.267 88 T C 1.587 176.245 174.700 -0.070 0.000 1.036 88 T CA 1.758 63.829 62.100 -0.048 0.000 1.148 88 T CB -0.515 68.344 68.868 -0.014 0.000 0.863 88 T HN 0.505 nan 8.240 nan 0.000 0.436 89 N N -0.247 118.397 118.700 -0.094 0.000 2.084 89 N HA -0.126 4.614 4.740 0.000 0.000 0.190 89 N C 1.894 177.345 175.510 -0.099 0.000 1.030 89 N CA 1.119 54.127 53.050 -0.070 0.000 0.849 89 N CB -0.239 38.222 38.487 -0.043 0.000 1.012 89 N HN 0.355 nan 8.380 nan 0.000 0.423 90 F N 0.980 120.701 119.950 -0.381 0.000 2.069 90 F HA -0.165 4.362 4.527 0.000 0.000 0.298 90 F C 1.811 177.351 175.800 -0.433 0.000 1.113 90 F CA 1.749 59.453 58.000 -0.494 0.000 1.214 90 F CB -0.553 37.908 39.000 -0.899 0.000 0.978 90 F HN 0.015 nan 8.300 nan 0.000 0.474 91 F N 0.266 120.185 119.950 -0.051 0.000 2.234 91 F HA -0.169 4.358 4.527 0.001 0.000 0.299 91 F C 2.196 177.919 175.800 -0.128 0.000 1.087 91 F CA 0.797 58.718 58.000 -0.132 0.000 1.340 91 F CB -0.651 38.224 39.000 -0.209 0.000 1.031 91 F HN -0.054 nan 8.300 nan 0.000 0.500 92 D N 0.019 120.449 120.400 0.050 0.000 2.104 92 D HA -0.158 4.483 4.640 0.000 0.000 0.194 92 D C 2.258 178.573 176.300 0.026 0.000 0.994 92 D CA 1.803 55.824 54.000 0.035 0.000 0.830 92 D CB -0.736 40.064 40.800 -0.000 0.000 0.959 92 D HN 0.115 nan 8.370 nan 0.000 0.452 93 T N -0.318 114.205 114.554 -0.052 0.000 2.788 93 T HA -0.194 4.157 4.350 0.000 0.000 0.268 93 T C 1.711 176.410 174.700 -0.001 0.000 1.044 93 T CA 1.063 63.117 62.100 -0.077 0.000 1.139 93 T CB -0.435 68.331 68.868 -0.170 0.000 0.867 93 T HN 0.262 nan 8.240 nan 0.000 0.454 94 Y N 0.988 121.214 120.300 -0.124 0.000 2.114 94 Y HA -0.097 4.453 4.550 0.000 0.000 0.284 94 Y C 1.926 178.004 175.900 0.297 0.000 1.143 94 Y CA 1.045 59.154 58.100 0.014 0.000 1.135 94 Y CB -0.767 37.707 38.460 0.023 0.000 0.980 94 Y HN 0.269 nan 8.280 nan 0.000 0.499 95 F N 0.919 120.903 119.950 0.057 0.000 2.069 95 F HA -0.352 4.175 4.527 0.000 0.000 0.298 95 F C 2.267 178.011 175.800 -0.094 0.000 1.113 95 F CA 1.067 59.070 58.000 0.004 0.000 1.214 95 F CB -0.399 38.635 39.000 0.056 0.000 0.978 95 F HN 0.220 nan 8.300 nan 0.000 0.474 96 N N 0.612 119.338 118.700 0.044 0.000 2.137 96 N HA -0.201 4.539 4.740 0.000 0.000 0.190 96 N C 1.253 176.753 175.510 -0.017 0.000 1.017 96 N CA 1.249 54.258 53.050 -0.067 0.000 0.859 96 N CB -0.808 37.622 38.487 -0.094 0.000 1.002 96 N HN 0.343 nan 8.380 nan 0.000 0.428 97 N N 1.190 119.893 118.700 0.004 0.000 2.188 97 N HA -0.027 4.714 4.740 0.000 0.000 0.184 97 N C 1.680 177.202 175.510 0.020 0.000 1.018 97 N CA 0.956 54.008 53.050 0.004 0.000 0.858 97 N CB -0.292 38.199 38.487 0.006 0.000 0.989 97 N HN 0.263 nan 8.380 nan 0.000 0.426 98 A N 0.410 123.252 122.820 0.036 0.000 1.968 98 A HA -0.009 4.311 4.320 0.000 0.000 0.217 98 A C 2.478 180.165 177.584 0.171 0.000 1.169 98 A CA 0.809 52.889 52.037 0.072 0.000 0.638 98 A CB -0.508 18.534 19.000 0.070 0.000 0.812 98 A HN 0.087 nan 8.150 nan 0.000 0.446 99 V N 0.153 120.193 119.914 0.210 0.000 2.307 99 V HA -0.248 3.872 4.120 0.000 0.000 0.245 99 V C 2.415 178.564 176.094 0.091 0.000 1.045 99 V CA 2.047 64.467 62.300 0.201 0.000 1.024 99 V CB -0.583 31.257 31.823 0.028 0.000 0.651 99 V HN 0.587 nan 8.190 nan 0.000 0.449 100 I N 0.392 120.985 120.570 0.038 0.000 2.127 100 I HA -0.262 3.908 4.170 0.000 0.000 0.241 100 I C 1.730 177.859 176.117 0.019 0.000 1.075 100 I CA 1.736 63.044 61.300 0.015 0.000 1.334 100 I CB -0.475 37.524 38.000 -0.002 0.000 1.040 100 I HN 0.320 nan 8.210 nan 0.000 0.405 101 D N 0.813 121.226 120.400 0.022 0.000 2.338 101 D HA 0.078 4.718 4.640 0.000 0.000 0.239 101 D C 1.444 177.750 176.300 0.011 0.000 1.095 101 D CA 0.975 54.982 54.000 0.012 0.000 0.888 101 D CB 0.013 40.817 40.800 0.006 0.000 0.899 101 D HN 0.523 nan 8.370 nan 0.000 0.525 102 G N 0.637 109.454 108.800 0.028 0.000 2.141 102 G HA2 -0.267 3.693 3.960 0.000 0.000 0.231 102 G HA3 -0.267 3.693 3.960 0.000 0.000 0.231 102 G C 0.278 175.182 174.900 0.007 0.000 0.984 102 G CA -0.451 44.662 45.100 0.021 0.000 0.660 102 G HN 0.371 nan 8.290 nan 0.000 0.525 103 I N 0.499 121.070 120.570 0.001 0.000 2.441 103 I HA 0.331 4.501 4.170 0.000 0.000 0.287 103 I C 1.314 177.405 176.117 -0.044 0.000 1.049 103 I CA -0.478 60.745 61.300 -0.128 0.000 1.381 103 I CB 0.979 38.788 38.000 -0.318 0.000 1.409 103 I HN -0.041 nan 8.210 nan 0.000 0.523 104 R N 4.307 124.743 120.500 -0.107 0.000 2.535 104 R HA 0.182 4.522 4.340 0.000 0.000 0.323 104 R C -0.242 176.057 176.300 -0.001 0.000 0.979 104 R CA -0.042 56.099 56.100 0.068 0.000 1.120 104 R CB 0.561 30.877 30.300 0.028 0.000 1.306 104 R HN 0.637 nan 8.270 nan 0.000 0.540 105 Q N 0.233 119.848 119.800 -0.309 0.000 2.292 105 Q HA 0.451 4.791 4.340 0.000 0.000 0.270 105 Q C -1.630 174.047 176.000 -0.537 0.000 1.024 105 Q CA -0.368 55.295 55.803 -0.233 0.000 0.768 105 Q CB 1.204 29.816 28.738 -0.211 0.000 1.250 105 Q HN -0.096 nan 8.270 nan 0.000 0.447 106 F N 2.071 121.928 119.950 -0.154 0.000 2.551 106 F HA 0.650 5.177 4.527 0.001 0.000 0.316 106 F C -0.665 175.101 175.800 -0.057 0.000 1.089 106 F CA -1.030 56.842 58.000 -0.214 0.000 0.915 106 F CB 2.248 40.936 39.000 -0.520 0.000 1.186 106 F HN 0.220 nan 8.300 nan 0.000 0.456 107 V N 4.282 124.249 119.914 0.088 0.000 2.525 107 V HA 0.426 4.546 4.120 0.000 0.000 0.299 107 V C -0.377 175.860 176.094 0.238 0.000 1.034 107 V CA -0.707 61.642 62.300 0.081 0.000 0.863 107 V CB 1.974 33.607 31.823 -0.316 0.000 0.999 107 V HN 0.544 nan 8.190 nan 0.000 0.423 108 I N 6.147 126.853 120.570 0.227 0.000 2.307 108 I HA 0.386 4.557 4.170 0.000 0.000 0.289 108 I C -0.341 175.822 176.117 0.078 0.000 1.021 108 I CA -0.301 61.126 61.300 0.211 0.000 1.224 108 I CB 1.030 39.158 38.000 0.214 0.000 1.376 108 I HN 0.378 nan 8.210 nan 0.000 0.470 109 L N 6.098 127.337 121.223 0.027 0.000 2.395 109 L HA 0.529 4.869 4.340 0.000 0.000 0.269 109 L C 1.047 177.854 176.870 -0.105 0.000 1.133 109 L CA -0.448 54.321 54.840 -0.118 0.000 0.812 109 L CB 0.855 42.776 42.059 -0.231 0.000 1.125 109 L HN 0.814 nan 8.230 nan 0.000 0.452 110 A N 1.979 124.721 122.820 -0.129 0.000 2.251 110 A HA -0.208 4.113 4.320 0.000 0.000 0.283 110 A C 1.593 179.150 177.584 -0.045 0.000 1.415 110 A CA 0.804 52.788 52.037 -0.089 0.000 0.742 110 A CB -1.507 17.438 19.000 -0.092 0.000 1.151 110 A HN 0.894 nan 8.150 nan 0.000 0.354 111 S N 0.282 115.971 115.700 -0.018 0.000 2.419 111 S HA 0.215 4.685 4.470 0.000 0.000 0.233 111 S C 2.128 176.746 174.600 0.029 0.000 1.016 111 S CA 2.062 60.276 58.200 0.024 0.000 0.974 111 S CB -0.738 62.490 63.200 0.047 0.000 0.786 111 S HN 2.713 nan 8.310 nan 0.000 0.492 112 G N 0.966 109.770 108.800 0.007 0.000 2.627 112 G HA2 -0.307 3.654 3.960 0.000 0.000 0.312 112 G HA3 -0.307 3.654 3.960 0.000 0.000 0.312 112 G C 0.433 175.358 174.900 0.042 0.000 1.299 112 G CA 0.576 45.680 45.100 0.006 0.000 0.989 112 G HN 0.601 nan 8.290 nan 0.000 0.547 113 L N 1.282 122.531 121.223 0.043 0.000 2.653 113 L HA 0.224 4.564 4.340 0.000 0.000 0.231 113 L C 1.000 177.914 176.870 0.074 0.000 1.153 113 L CA -0.137 54.742 54.840 0.066 0.000 0.933 113 L CB -0.159 41.939 42.059 0.065 0.000 1.175 113 L HN 0.531 nan 8.230 nan 0.000 0.473 114 D N 1.405 121.855 120.400 0.083 0.000 2.658 114 D HA -0.125 4.515 4.640 0.000 0.000 0.230 114 D C 0.998 177.400 176.300 0.171 0.000 1.118 114 D CA 0.480 54.552 54.000 0.120 0.000 0.848 114 D CB 0.971 41.843 40.800 0.119 0.000 1.160 114 D HN 0.241 nan 8.370 nan 0.000 0.497 115 S N 3.225 119.052 115.700 0.211 0.000 2.602 115 S HA 0.157 4.627 4.470 0.000 0.000 0.240 115 S C 1.470 176.318 174.600 0.413 0.000 0.992 115 S CA -0.547 57.833 58.200 0.301 0.000 0.971 115 S CB 0.294 63.685 63.200 0.318 0.000 0.855 115 S HN 0.453 nan 8.310 nan 0.000 0.481 116 R N 1.460 122.178 120.500 0.363 0.000 2.103 116 R HA -0.050 4.290 4.340 0.000 0.000 0.242 116 R C 2.346 178.969 176.300 0.538 0.000 1.142 116 R CA 1.560 57.924 56.100 0.439 0.000 0.960 116 R CB -0.703 29.900 30.300 0.506 0.000 0.858 116 R HN 0.583 nan 8.270 nan 0.000 0.439 117 A N -0.311 122.719 122.820 0.349 0.000 2.225 117 A HA -0.138 4.183 4.320 0.000 0.000 0.215 117 A C 0.957 178.489 177.584 -0.086 0.000 1.164 117 A CA 1.079 53.128 52.037 0.020 0.000 0.710 117 A CB -0.234 18.625 19.000 -0.235 0.000 0.780 117 A HN 0.390 nan 8.150 nan 0.000 0.473 118 Y N -1.339 119.074 120.300 0.187 0.000 2.430 118 Y HA 0.147 4.698 4.550 0.000 0.000 0.254 118 Y C 2.215 178.277 175.900 0.270 0.000 1.088 118 Y CA 0.553 58.714 58.100 0.103 0.000 1.267 118 Y CB 0.397 38.764 38.460 -0.155 0.000 1.204 118 Y HN 0.455 nan 8.280 nan 0.000 0.515 119 R N -1.778 119.009 120.500 0.479 0.000 2.369 119 R HA 0.258 4.599 4.340 0.000 0.000 0.210 119 R C -0.195 176.193 176.300 0.147 0.000 0.881 119 R CA -0.014 56.317 56.100 0.386 0.000 1.031 119 R CB 0.026 30.537 30.300 0.351 0.000 1.184 119 R HN -0.032 nan 8.270 nan 0.000 0.581 120 L N 1.704 122.969 121.223 0.069 0.000 2.431 120 L HA 0.343 4.684 4.340 0.000 0.000 0.260 120 L C -0.520 176.066 176.870 -0.473 0.000 1.098 120 L CA -0.194 54.477 54.840 -0.282 0.000 0.800 120 L CB 1.251 42.972 42.059 -0.563 0.000 1.210 120 L HN 0.056 nan 8.230 nan 0.000 0.465 121 D N 0.762 120.799 120.400 -0.605 0.000 2.381 121 D HA 0.270 4.910 4.640 0.000 0.000 0.235 121 D C -1.302 174.662 176.300 -0.560 0.000 1.068 121 D CA 0.033 53.790 54.000 -0.405 0.000 0.832 121 D CB 0.712 41.387 40.800 -0.208 0.000 1.101 121 D HN 0.252 nan 8.370 nan 0.000 0.515 122 W N 3.547 124.777 121.300 -0.116 0.000 2.529 122 W HA 0.367 5.027 4.660 0.001 0.000 0.321 122 W C -1.725 174.738 176.519 -0.094 0.000 1.047 122 W CA -1.657 55.597 57.345 -0.151 0.000 1.216 122 W CB 0.687 30.028 29.460 -0.199 0.000 1.357 122 W HN 0.152 nan 8.180 nan 0.000 0.489 123 P HA 0.141 nan 4.420 nan 0.000 0.274 123 P C 0.128 177.475 177.300 0.077 0.000 1.246 123 P CA -0.257 62.889 63.100 0.078 0.000 0.795 123 P CB 0.579 32.314 31.700 0.058 0.000 1.006 124 T N -3.362 111.216 114.554 0.040 0.000 2.860 124 T HA 0.426 4.777 4.350 0.000 0.000 0.299 124 T C 1.140 175.849 174.700 0.014 0.000 1.045 124 T CA 0.326 62.436 62.100 0.018 0.000 1.071 124 T CB 0.240 69.108 68.868 -0.000 0.000 0.985 124 T HN 0.867 nan 8.240 nan 0.000 0.537 125 G N 0.653 109.448 108.800 -0.009 0.000 2.179 125 G HA2 -0.182 3.779 3.960 0.000 0.000 0.220 125 G HA3 -0.182 3.779 3.960 0.000 0.000 0.220 125 G C 0.141 175.032 174.900 -0.016 0.000 0.990 125 G CA -0.068 45.023 45.100 -0.014 0.000 0.646 125 G HN 1.058 nan 8.290 nan 0.000 0.517 126 T N 2.546 117.087 114.554 -0.021 0.000 2.728 126 T HA 0.547 4.897 4.350 0.000 0.000 0.296 126 T C 0.462 175.058 174.700 -0.174 0.000 0.940 126 T CA 0.586 62.667 62.100 -0.031 0.000 1.013 126 T CB 1.282 70.156 68.868 0.010 0.000 0.912 126 T HN 0.704 nan 8.240 nan 0.000 0.484 127 T N 0.605 115.067 114.554 -0.153 0.000 2.795 127 T HA 0.613 4.963 4.350 0.000 0.000 0.282 127 T C -0.194 174.311 174.700 -0.324 0.000 0.980 127 T CA -0.813 61.110 62.100 -0.296 0.000 1.012 127 T CB 0.982 69.679 68.868 -0.286 0.000 0.936 127 T HN 0.259 nan 8.240 nan 0.000 0.457 128 V N 4.086 123.684 119.914 -0.527 0.000 2.350 128 V HA 0.351 4.471 4.120 0.000 0.000 0.285 128 V C -1.058 174.797 176.094 -0.397 0.000 1.014 128 V CA -1.032 61.003 62.300 -0.442 0.000 0.831 128 V CB 0.098 31.506 31.823 -0.692 0.000 1.000 128 V HN 0.852 nan 8.190 nan 0.000 0.433 129 Y N 2.216 122.469 120.300 -0.078 0.000 2.323 129 Y HA 0.488 5.038 4.550 0.001 0.000 0.331 129 Y C 0.712 176.602 175.900 -0.016 0.000 1.092 129 Y CA -0.568 57.514 58.100 -0.030 0.000 1.150 129 Y CB 1.213 39.680 38.460 0.012 0.000 1.200 129 Y HN 0.570 nan 8.280 nan 0.000 0.472 130 E N 4.255 124.520 120.200 0.108 0.000 2.129 130 E HA 0.439 4.789 4.350 0.000 0.000 0.268 130 E C -1.081 175.563 176.600 0.074 0.000 0.900 130 E CA -0.416 56.034 56.400 0.084 0.000 0.755 130 E CB 1.469 31.206 29.700 0.062 0.000 1.117 130 E HN 0.517 nan 8.360 nan 0.000 0.410 131 I N 2.847 123.437 120.570 0.033 0.000 2.354 131 I HA 0.448 4.619 4.170 0.000 0.000 0.292 131 I C -0.096 176.000 176.117 -0.035 0.000 0.989 131 I CA -0.340 60.955 61.300 -0.009 0.000 1.188 131 I CB 1.079 39.019 38.000 -0.100 0.000 1.342 131 I HN 0.465 nan 8.210 nan 0.000 0.457 132 D N 3.369 123.763 120.400 -0.011 0.000 2.913 132 D HA 0.047 4.687 4.640 0.000 0.000 0.293 132 D C -1.128 175.174 176.300 0.003 0.000 1.238 132 D CA -0.660 53.329 54.000 -0.019 0.000 0.738 132 D CB 1.224 42.017 40.800 -0.012 0.000 1.254 132 D HN 0.382 nan 8.370 nan 0.000 0.429 133 Q N 1.355 121.153 119.800 -0.004 0.000 2.304 133 Q HA 0.092 4.432 4.340 0.000 0.000 0.315 133 Q C -1.475 174.538 176.000 0.021 0.000 1.075 133 Q CA -0.127 55.680 55.803 0.006 0.000 0.988 133 Q CB 0.845 29.579 28.738 -0.007 0.000 1.146 133 Q HN 0.125 nan 8.270 nan 0.000 0.383 134 P HA -0.314 nan 4.420 nan 0.000 0.219 134 P C 0.229 177.554 177.300 0.040 0.000 1.161 134 P CA 1.871 64.992 63.100 0.035 0.000 0.909 134 P CB 0.191 31.910 31.700 0.032 0.000 0.793 135 K N -0.922 119.499 120.400 0.035 0.000 2.097 135 K HA -0.050 4.271 4.320 0.000 0.000 0.205 135 K C 2.047 178.686 176.600 0.065 0.000 1.050 135 K CA 0.971 57.285 56.287 0.044 0.000 0.938 135 K CB -0.627 31.887 32.500 0.023 0.000 0.718 135 K HN 0.007 nan 8.250 nan 0.000 0.442 136 V N 2.017 121.958 119.914 0.044 0.000 2.237 136 V HA -0.253 3.867 4.120 0.000 0.000 0.245 136 V C 2.244 178.400 176.094 0.103 0.000 1.046 136 V CA 1.653 63.987 62.300 0.057 0.000 1.007 136 V CB -0.428 31.403 31.823 0.013 0.000 0.638 136 V HN 0.258 nan 8.190 nan 0.000 0.445 137 L N 0.251 121.518 121.223 0.072 0.000 2.042 137 L HA -0.185 4.155 4.340 0.000 0.000 0.210 137 L C 2.697 179.610 176.870 0.071 0.000 1.076 137 L CA 1.696 56.579 54.840 0.072 0.000 0.749 137 L CB -0.886 41.208 42.059 0.058 0.000 0.893 137 L HN 0.371 nan 8.230 nan 0.000 0.432 138 A N -0.828 122.037 122.820 0.074 0.000 1.969 138 A HA -0.258 4.063 4.320 0.000 0.000 0.218 138 A C 2.184 179.811 177.584 0.072 0.000 1.169 138 A CA 1.433 53.507 52.037 0.062 0.000 0.635 138 A CB -0.746 18.291 19.000 0.061 0.000 0.810 138 A HN 0.513 nan 8.150 nan 0.000 0.445 139 Y N 0.513 120.808 120.300 -0.008 0.000 2.133 139 Y HA -0.157 4.393 4.550 0.000 0.000 0.287 139 Y C 2.322 178.199 175.900 -0.038 0.000 1.134 139 Y CA 2.307 60.397 58.100 -0.018 0.000 1.133 139 Y CB -0.368 38.081 38.460 -0.019 0.000 0.987 139 Y HN 0.257 nan 8.280 nan 0.000 0.502 140 K N 0.151 120.530 120.400 -0.035 0.000 2.009 140 K HA -0.216 4.104 4.320 0.000 0.000 0.210 140 K C 2.366 178.811 176.600 -0.260 0.000 1.049 140 K CA 2.329 58.503 56.287 -0.188 0.000 0.929 140 K CB -0.472 32.015 32.500 -0.021 0.000 0.714 140 K HN 0.516 nan 8.250 nan 0.000 0.440 141 S N -0.424 115.210 115.700 -0.110 0.000 2.406 141 S HA -0.119 4.352 4.470 0.000 0.000 0.228 141 S C 2.026 176.569 174.600 -0.094 0.000 1.020 141 S CA 1.490 59.654 58.200 -0.061 0.000 0.965 141 S CB -0.717 62.517 63.200 0.057 0.000 0.798 141 S HN 0.564 nan 8.310 nan 0.000 0.488 142 T N -1.513 112.975 114.554 -0.109 0.000 3.043 142 T HA 0.035 4.386 4.350 0.000 0.000 0.263 142 T C 1.750 176.364 174.700 -0.143 0.000 1.094 142 T CA 1.257 63.304 62.100 -0.089 0.000 1.127 142 T CB -0.972 67.868 68.868 -0.046 0.000 0.905 142 T HN 0.373 nan 8.240 nan 0.000 0.490 143 T N 2.436 116.810 114.554 -0.299 0.000 2.737 143 T HA 0.164 4.514 4.350 0.000 0.000 0.265 143 T C 1.857 176.402 174.700 -0.259 0.000 1.038 143 T CA 1.045 62.928 62.100 -0.362 0.000 1.144 143 T CB -0.409 68.044 68.868 -0.691 0.000 0.866 143 T HN 0.271 nan 8.240 nan 0.000 0.434 144 L N 0.823 121.854 121.223 -0.321 0.000 2.005 144 L HA -0.052 4.288 4.340 0.000 0.000 0.207 144 L C 3.132 179.919 176.870 -0.138 0.000 1.072 144 L CA 1.243 55.887 54.840 -0.328 0.000 0.744 144 L CB -0.808 40.857 42.059 -0.657 0.000 0.895 144 L HN 0.238 nan 8.230 nan 0.000 0.433 145 A N -0.105 122.664 122.820 -0.084 0.000 1.958 145 A HA -0.301 4.019 4.320 0.000 0.000 0.221 145 A C 2.165 179.758 177.584 0.014 0.000 1.178 145 A CA 2.227 54.259 52.037 -0.009 0.000 0.642 145 A CB -0.560 18.441 19.000 0.002 0.000 0.816 145 A HN 0.462 nan 8.150 nan 0.000 0.453 146 E N -1.313 118.912 120.200 0.042 0.000 2.285 146 E HA -0.082 4.268 4.350 0.000 0.000 0.194 146 E C 0.953 177.593 176.600 0.067 0.000 0.997 146 E CA 0.528 56.972 56.400 0.074 0.000 0.845 146 E CB -0.075 29.707 29.700 0.136 0.000 0.782 146 E HN 0.825 nan 8.360 nan 0.000 0.491 147 H N -1.574 117.462 119.070 -0.056 0.000 2.487 147 H HA 0.215 4.771 4.556 0.000 0.000 0.290 147 H C 0.633 175.951 175.328 -0.017 0.000 1.081 147 H CA 0.186 56.216 56.048 -0.031 0.000 1.116 147 H CB 0.993 30.738 29.762 -0.029 0.000 1.560 147 H HN 0.272 nan 8.280 nan 0.000 0.548 148 G N 1.504 110.338 108.800 0.055 0.000 2.176 148 G HA2 -0.276 3.684 3.960 0.000 0.000 0.252 148 G HA3 -0.276 3.684 3.960 0.000 0.000 0.252 148 G C 0.050 174.974 174.900 0.039 0.000 1.024 148 G CA 0.269 45.391 45.100 0.036 0.000 0.755 148 G HN 0.239 nan 8.290 nan 0.000 0.507 149 V N 1.815 121.734 119.914 0.007 0.000 2.350 149 V HA 0.685 4.805 4.120 0.000 0.000 0.276 149 V C 0.837 176.954 176.094 0.038 0.000 1.028 149 V CA 0.259 62.535 62.300 -0.039 0.000 0.860 149 V CB 1.419 33.076 31.823 -0.276 0.000 0.990 149 V HN 0.668 nan 8.190 nan 0.000 0.453 150 T N 4.233 118.838 114.554 0.085 0.000 2.952 150 T HA 0.670 5.020 4.350 0.000 0.000 0.286 150 T C -2.837 171.890 174.700 0.046 0.000 1.024 150 T CA -2.434 59.719 62.100 0.090 0.000 1.029 150 T CB 1.817 70.699 68.868 0.023 0.000 1.094 150 T HN 0.353 nan 8.240 nan 0.000 0.515 151 P HA 0.195 nan 4.420 nan 0.000 0.271 151 P C 0.921 178.104 177.300 -0.195 0.000 1.216 151 P CA -0.376 62.417 63.100 -0.511 0.000 0.776 151 P CB 0.344 31.691 31.700 -0.588 0.000 0.881 152 T N -0.932 113.570 114.554 -0.087 0.000 3.219 152 T HA 0.501 4.852 4.350 0.000 0.000 0.249 152 T C 0.478 175.221 174.700 0.072 0.000 1.099 152 T CA -0.105 62.037 62.100 0.070 0.000 0.988 152 T CB -0.276 68.718 68.868 0.210 0.000 0.999 152 T HN 0.485 nan 8.240 nan 0.000 0.550 153 A N 0.878 123.588 122.820 -0.184 0.000 2.593 153 A HA 0.589 4.909 4.320 0.000 0.000 0.290 153 A C -1.456 175.919 177.584 -0.349 0.000 1.126 153 A CA -0.869 50.962 52.037 -0.343 0.000 0.695 153 A CB 0.963 19.429 19.000 -0.889 0.000 1.290 153 A HN 0.179 nan 8.150 nan 0.000 0.414 154 D N 0.841 121.046 120.400 -0.325 0.000 2.383 154 D HA 0.221 4.861 4.640 0.000 0.000 0.245 154 D C 0.213 176.282 176.300 -0.386 0.000 1.263 154 D CA 0.129 53.955 54.000 -0.289 0.000 0.936 154 D CB -0.006 40.660 40.800 -0.224 0.000 1.053 154 D HN 0.528 nan 8.370 nan 0.000 0.507 155 R N 3.627 123.907 120.500 -0.367 0.000 2.265 155 R HA 0.451 4.791 4.340 0.000 0.000 0.319 155 R C -0.437 175.683 176.300 -0.301 0.000 1.006 155 R CA -0.697 55.174 56.100 -0.381 0.000 0.880 155 R CB 0.654 30.718 30.300 -0.393 0.000 1.077 155 R HN 0.314 nan 8.270 nan 0.000 0.454 156 R N 3.509 123.808 120.500 -0.336 0.000 2.439 156 R HA 0.199 4.539 4.340 0.000 0.000 0.310 156 R C -0.878 175.386 176.300 -0.059 0.000 0.955 156 R CA -0.790 55.180 56.100 -0.216 0.000 0.853 156 R CB 2.199 32.304 30.300 -0.325 0.000 1.171 156 R HN 0.646 nan 8.270 nan 0.000 0.449 157 E N 1.923 122.122 120.200 -0.002 0.000 2.289 157 E HA 0.161 4.511 4.350 0.000 0.000 0.278 157 E C -0.536 176.120 176.600 0.093 0.000 1.032 157 E CA -0.340 56.087 56.400 0.046 0.000 0.854 157 E CB 1.674 31.397 29.700 0.037 0.000 1.046 157 E HN 0.180 nan 8.360 nan 0.000 0.409 158 V N 5.798 125.779 119.914 0.110 0.000 2.257 158 V HA 0.184 4.304 4.120 0.000 0.000 0.269 158 V C -2.069 174.077 176.094 0.086 0.000 1.040 158 V CA -1.603 60.768 62.300 0.118 0.000 0.813 158 V CB 0.666 32.577 31.823 0.147 0.000 1.065 158 V HN 0.575 nan 8.190 nan 0.000 0.457 159 P HA 0.367 nan 4.420 nan 0.000 0.244 159 P C -0.497 176.839 177.300 0.060 0.000 1.769 159 P CA 0.341 63.476 63.100 0.058 0.000 1.102 159 P CB 0.816 32.547 31.700 0.051 0.000 1.937 160 I N 0.872 121.480 120.570 0.064 0.000 2.913 160 I HA 0.332 4.503 4.170 0.000 0.000 0.302 160 I C -0.965 175.183 176.117 0.052 0.000 1.246 160 I CA -1.105 60.238 61.300 0.072 0.000 1.010 160 I CB 2.900 40.970 38.000 0.116 0.000 1.259 160 I HN -0.101 nan 8.210 nan 0.000 0.434 161 D N 5.402 125.831 120.400 0.048 0.000 2.425 161 D HA 0.110 4.750 4.640 0.000 0.000 0.247 161 D C 1.149 177.475 176.300 0.042 0.000 1.147 161 D CA 0.300 54.316 54.000 0.026 0.000 0.879 161 D CB 1.145 41.961 40.800 0.026 0.000 1.179 161 D HN 0.533 nan 8.370 nan 0.000 0.456 162 L N 3.585 124.786 121.223 -0.037 0.000 2.137 162 L HA -0.191 4.149 4.340 0.000 0.000 0.213 162 L C 2.131 179.045 176.870 0.074 0.000 1.085 162 L CA 0.960 55.748 54.840 -0.087 0.000 0.760 162 L CB -0.171 41.774 42.059 -0.189 0.000 0.893 162 L HN 0.389 nan 8.230 nan 0.000 0.434 163 R N -0.275 120.254 120.500 0.049 0.000 2.339 163 R HA 0.036 4.377 4.340 0.000 0.000 0.199 163 R C 0.601 176.950 176.300 0.081 0.000 1.018 163 R CA 0.380 56.511 56.100 0.052 0.000 1.036 163 R CB -0.121 30.192 30.300 0.022 0.000 0.899 163 R HN 0.558 nan 8.270 nan 0.000 0.473 164 Q N -0.649 119.230 119.800 0.132 0.000 2.990 164 Q HA 0.134 4.475 4.340 0.000 0.000 0.255 164 Q C -0.695 175.381 176.000 0.127 0.000 1.040 164 Q CA -0.776 55.090 55.803 0.104 0.000 0.897 164 Q CB 0.784 29.572 28.738 0.083 0.000 1.429 164 Q HN -0.181 nan 8.270 nan 0.000 0.497 165 D N 1.287 121.717 120.400 0.050 0.000 2.608 165 D HA 0.000 4.640 4.640 0.000 0.000 0.224 165 D C 0.376 176.656 176.300 -0.034 0.000 1.123 165 D CA -0.032 53.941 54.000 -0.045 0.000 1.030 165 D CB -0.101 40.665 40.800 -0.057 0.000 1.093 165 D HN 0.505 nan 8.370 nan 0.000 0.497 166 W N 0.840 122.127 121.300 -0.022 0.000 2.518 166 W HA 0.077 4.738 4.660 0.001 0.000 0.273 166 W C -1.507 174.995 176.519 -0.029 0.000 1.247 166 W CA 0.186 57.519 57.345 -0.020 0.000 1.288 166 W CB -1.778 27.671 29.460 -0.018 0.000 1.107 166 W HN 0.206 nan 8.180 nan 0.000 0.586 167 P HA -0.097 nan 4.420 nan 0.000 0.215 167 P C -1.312 175.898 177.300 -0.150 0.000 1.157 167 P CA 2.532 65.346 63.100 -0.475 0.000 0.863 167 P CB -1.367 29.919 31.700 -0.691 0.000 0.787 168 P HA -0.112 nan 4.420 nan 0.000 0.221 168 P C 1.251 178.560 177.300 0.015 0.000 1.145 168 P CA 1.705 64.782 63.100 -0.039 0.000 0.795 168 P CB -0.611 31.066 31.700 -0.038 0.000 0.775 169 A N -0.875 121.972 122.820 0.045 0.000 1.970 169 A HA -0.065 4.255 4.320 0.000 0.000 0.216 169 A C 2.024 179.672 177.584 0.107 0.000 1.170 169 A CA 0.892 52.982 52.037 0.087 0.000 0.645 169 A CB -1.371 17.699 19.000 0.118 0.000 0.816 169 A HN 0.164 nan 8.150 nan 0.000 0.447 170 L N -0.207 121.082 121.223 0.110 0.000 2.072 170 L HA 0.020 4.360 4.340 0.000 0.000 0.205 170 L C 2.282 179.167 176.870 0.024 0.000 1.079 170 L CA 1.721 56.592 54.840 0.051 0.000 0.752 170 L CB -0.599 41.463 42.059 0.005 0.000 0.906 170 L HN 0.303 nan 8.230 nan 0.000 0.436 171 R N -0.950 119.582 120.500 0.053 0.000 2.096 171 R HA -0.144 4.196 4.340 0.000 0.000 0.235 171 R C 2.474 178.842 176.300 0.112 0.000 1.127 171 R CA 1.414 57.590 56.100 0.126 0.000 0.968 171 R CB -0.594 29.771 30.300 0.108 0.000 0.861 171 R HN 0.468 nan 8.270 nan 0.000 0.440 172 S N -0.137 115.617 115.700 0.091 0.000 2.474 172 S HA -0.039 4.431 4.470 0.000 0.000 0.235 172 S C 1.573 176.244 174.600 0.117 0.000 0.997 172 S CA 0.976 59.230 58.200 0.089 0.000 0.949 172 S CB 0.056 63.297 63.200 0.069 0.000 0.766 172 S HN 0.426 nan 8.310 nan 0.000 0.517 173 A N -0.672 122.250 122.820 0.169 0.000 2.308 173 A HA 0.600 4.920 4.320 0.000 0.000 0.217 173 A C 1.524 179.309 177.584 0.334 0.000 1.216 173 A CA 0.660 52.838 52.037 0.236 0.000 0.864 173 A CB -0.471 18.714 19.000 0.308 0.000 0.902 173 A HN 1.096 nan 8.150 nan 0.000 0.499 174 G N -1.291 107.677 108.800 0.280 0.000 2.545 174 G HA2 -0.172 3.788 3.960 0.000 0.000 0.195 174 G HA3 -0.172 3.788 3.960 0.000 0.000 0.195 174 G C 0.147 175.177 174.900 0.217 0.000 1.009 174 G CA -0.169 45.095 45.100 0.273 0.000 0.703 174 G HN 0.663 nan 8.290 nan 0.000 0.479 175 F N 3.089 122.946 119.950 -0.156 0.000 2.579 175 F HA 0.364 4.891 4.527 0.000 0.000 0.397 175 F C 0.285 176.006 175.800 -0.132 0.000 1.027 175 F CA 0.534 58.286 58.000 -0.413 0.000 1.217 175 F CB 0.669 39.313 39.000 -0.593 0.000 0.986 175 F HN 0.110 nan 8.300 nan 0.000 0.551 176 D N 8.768 128.691 120.400 -0.793 0.000 2.454 176 D HA 0.315 4.955 4.640 0.000 0.000 0.225 176 D C -2.106 173.744 176.300 -0.749 0.000 1.081 176 D CA -2.547 51.130 54.000 -0.537 0.000 0.864 176 D CB 1.437 42.051 40.800 -0.310 0.000 1.040 176 D HN 0.214 nan 8.370 nan 0.000 0.517 177 P HA -0.084 nan 4.420 nan 0.000 0.234 177 P C 0.763 178.017 177.300 -0.077 0.000 1.162 177 P CA 0.836 63.899 63.100 -0.061 0.000 0.759 177 P CB 0.229 32.031 31.700 0.170 0.000 0.813 178 S N -2.740 112.869 115.700 -0.151 0.000 2.512 178 S HA 0.368 4.838 4.470 0.000 0.000 0.216 178 S C 0.963 175.492 174.600 -0.118 0.000 1.006 178 S CA -0.297 57.848 58.200 -0.092 0.000 0.915 178 S CB -0.211 62.953 63.200 -0.060 0.000 0.824 178 S HN 0.043 nan 8.310 nan 0.000 0.497 179 A N 2.164 124.864 122.820 -0.201 0.000 2.354 179 A HA 0.612 4.933 4.320 0.000 0.000 0.269 179 A C 0.280 177.764 177.584 -0.166 0.000 1.109 179 A CA -0.736 51.191 52.037 -0.183 0.000 0.800 179 A CB 0.139 19.009 19.000 -0.217 0.000 1.045 179 A HN 0.535 nan 8.150 nan 0.000 0.489 180 R N 0.865 121.299 120.500 -0.110 0.000 2.638 180 R HA 0.230 4.571 4.340 0.000 0.000 0.268 180 R C -0.311 175.894 176.300 -0.158 0.000 1.006 180 R CA 0.823 56.878 56.100 -0.075 0.000 1.088 180 R CB 0.103 30.362 30.300 -0.068 0.000 0.950 180 R HN 0.695 nan 8.270 nan 0.000 0.419 181 T N 1.071 115.579 114.554 -0.077 0.000 2.863 181 T HA 0.562 4.912 4.350 0.000 0.000 0.285 181 T C -0.700 173.884 174.700 -0.193 0.000 1.009 181 T CA -0.764 61.192 62.100 -0.240 0.000 0.989 181 T CB 1.960 70.689 68.868 -0.232 0.000 1.004 181 T HN 0.635 nan 8.240 nan 0.000 0.455 182 A N 2.446 125.014 122.820 -0.419 0.000 2.267 182 A HA 0.640 4.960 4.320 0.000 0.000 0.315 182 A C -1.168 176.587 177.584 0.284 0.000 1.297 182 A CA -0.842 51.199 52.037 0.005 0.000 0.865 182 A CB 0.161 19.053 19.000 -0.181 0.000 1.165 182 A HN 0.809 nan 8.150 nan 0.000 0.513 183 W N 1.788 123.393 121.300 0.507 0.000 2.381 183 W HA 0.579 5.239 4.660 0.000 0.000 0.329 183 W C -0.232 176.569 176.519 0.470 0.000 1.157 183 W CA -0.467 57.143 57.345 0.442 0.000 1.240 183 W CB 1.188 30.829 29.460 0.302 0.000 1.199 183 W HN 0.484 nan 8.180 nan 0.000 0.579 184 L N 3.055 124.604 121.223 0.543 0.000 2.381 184 L HA 0.774 5.114 4.340 0.000 0.000 0.274 184 L C -0.581 176.287 176.870 -0.004 0.000 0.988 184 L CA -1.096 53.821 54.840 0.127 0.000 0.824 184 L CB 1.586 43.630 42.059 -0.025 0.000 1.263 184 L HN 0.523 nan 8.230 nan 0.000 0.410 185 A N 4.658 127.378 122.820 -0.168 0.000 2.978 185 A HA 0.480 4.800 4.320 0.000 0.000 0.341 185 A C -0.375 177.056 177.584 -0.255 0.000 1.105 185 A CA -0.475 51.469 52.037 -0.155 0.000 0.819 185 A CB -0.039 18.916 19.000 -0.076 0.000 1.080 185 A HN 0.724 nan 8.150 nan 0.000 0.476 186 E N 1.237 121.239 120.200 -0.329 0.000 2.216 186 E HA 0.476 4.827 4.350 0.000 0.000 0.279 186 E C 0.865 177.434 176.600 -0.052 0.000 0.997 186 E CA 0.088 56.297 56.400 -0.318 0.000 0.817 186 E CB 0.747 30.165 29.700 -0.471 0.000 1.096 186 E HN 1.263 nan 8.360 nan 0.000 0.393 187 G N 3.855 112.700 108.800 0.074 0.000 2.323 187 G HA2 -0.256 3.704 3.960 0.000 0.000 0.292 187 G HA3 -0.256 3.704 3.960 0.000 0.000 0.292 187 G C 0.112 175.165 174.900 0.255 0.000 1.040 187 G CA 0.775 45.988 45.100 0.189 0.000 0.942 187 G HN 0.545 nan 8.290 nan 0.000 0.506 188 L N -1.638 119.677 121.223 0.154 0.000 2.713 188 L HA 0.485 4.825 4.340 0.000 0.000 0.223 188 L C 2.339 179.272 176.870 0.105 0.000 1.040 188 L CA 1.010 55.947 54.840 0.161 0.000 0.894 188 L CB -0.314 41.745 42.059 0.001 0.000 1.361 188 L HN 0.143 nan 8.230 nan 0.000 0.490 189 L N 0.020 121.237 121.223 -0.010 0.000 2.127 189 L HA -0.195 4.145 4.340 0.000 0.000 0.211 189 L C 2.329 179.144 176.870 -0.092 0.000 1.089 189 L CA 1.587 56.379 54.840 -0.081 0.000 0.757 189 L CB -0.686 41.319 42.059 -0.090 0.000 0.899 189 L HN 0.354 nan 8.230 nan 0.000 0.434 190 M N -1.631 117.868 119.600 -0.168 0.000 2.446 190 M HA -0.163 4.317 4.480 0.000 0.000 0.263 190 M C 1.155 177.293 176.300 -0.271 0.000 1.066 190 M CA 1.718 56.845 55.300 -0.289 0.000 1.087 190 M CB -0.698 31.611 32.600 -0.486 0.000 1.406 190 M HN 0.090 nan 8.290 nan 0.000 0.459 191 Y N -0.101 120.255 120.300 0.093 0.000 2.524 191 Y HA 0.499 5.049 4.550 0.000 0.000 0.266 191 Y C -0.025 175.949 175.900 0.124 0.000 1.180 191 Y CA -0.488 57.714 58.100 0.170 0.000 1.244 191 Y CB 0.072 38.582 38.460 0.083 0.000 1.125 191 Y HN 0.032 nan 8.280 nan 0.000 0.524 192 L N 1.614 122.856 121.223 0.032 0.000 2.362 192 L HA 0.496 4.837 4.340 0.000 0.000 0.275 192 L C -2.495 174.046 176.870 -0.549 0.000 0.998 192 L CA -2.411 52.271 54.840 -0.264 0.000 0.820 192 L CB 2.094 44.031 42.059 -0.204 0.000 1.270 192 L HN -0.168 nan 8.230 nan 0.000 0.415 193 P HA 0.063 nan 4.420 nan 0.000 0.272 193 P C 0.193 177.290 177.300 -0.340 0.000 1.254 193 P CA -0.210 62.469 63.100 -0.701 0.000 0.795 193 P CB 0.724 32.065 31.700 -0.599 0.000 1.022 194 A N 0.352 123.045 122.820 -0.210 0.000 1.897 194 A HA -0.142 4.178 4.320 0.000 0.000 0.215 194 A C 2.112 179.592 177.584 -0.173 0.000 1.181 194 A CA 2.396 54.335 52.037 -0.164 0.000 0.620 194 A CB -2.184 16.761 19.000 -0.090 0.000 0.821 194 A HN 0.653 nan 8.150 nan 0.000 0.443 195 T N -1.606 112.865 114.554 -0.137 0.000 2.699 195 T HA -0.100 4.250 4.350 0.000 0.000 0.268 195 T C 1.833 176.436 174.700 -0.160 0.000 1.036 195 T CA 2.003 64.036 62.100 -0.113 0.000 1.147 195 T CB -0.651 68.170 68.868 -0.077 0.000 0.862 195 T HN 0.651 nan 8.240 nan 0.000 0.446 196 A N 0.851 123.550 122.820 -0.202 0.000 2.121 196 A HA 0.014 4.334 4.320 0.000 0.000 0.218 196 A C 2.366 179.765 177.584 -0.309 0.000 1.154 196 A CA 1.461 53.367 52.037 -0.219 0.000 0.679 196 A CB -0.744 18.122 19.000 -0.224 0.000 0.795 196 A HN 0.781 nan 8.150 nan 0.000 0.458 197 Q N -0.333 119.244 119.800 -0.372 0.000 2.204 197 Q HA -0.138 4.203 4.340 0.000 0.000 0.198 197 Q C 0.904 176.477 176.000 -0.711 0.000 0.946 197 Q CA 1.241 56.697 55.803 -0.577 0.000 0.859 197 Q CB -0.081 28.376 28.738 -0.468 0.000 0.946 197 Q HN 0.512 nan 8.270 nan 0.000 0.474 198 D N 0.649 120.743 120.400 -0.509 0.000 2.097 198 D HA -0.120 4.520 4.640 0.000 0.000 0.195 198 D C 1.800 177.919 176.300 -0.301 0.000 0.989 198 D CA 1.519 55.216 54.000 -0.506 0.000 0.827 198 D CB -0.790 39.908 40.800 -0.170 0.000 0.966 198 D HN 0.478 nan 8.370 nan 0.000 0.456 199 G N 1.318 109.998 108.800 -0.200 0.000 2.553 199 G HA2 -0.299 3.662 3.960 0.000 0.000 0.218 199 G HA3 -0.299 3.662 3.960 0.000 0.000 0.218 199 G C 1.639 176.455 174.900 -0.139 0.000 1.195 199 G CA 1.160 46.184 45.100 -0.126 0.000 0.779 199 G HN 0.288 nan 8.290 nan 0.000 0.577 200 L N -0.301 120.767 121.223 -0.257 0.000 2.013 200 L HA -0.027 4.313 4.340 0.000 0.000 0.212 200 L C 2.722 179.483 176.870 -0.182 0.000 1.073 200 L CA 1.918 56.620 54.840 -0.230 0.000 0.753 200 L CB -0.468 41.286 42.059 -0.508 0.000 0.890 200 L HN 0.316 nan 8.230 nan 0.000 0.432 201 F N -1.419 118.380 119.950 -0.252 0.000 2.206 201 F HA -0.171 4.357 4.527 0.000 0.000 0.298 201 F C 2.357 178.168 175.800 0.018 0.000 1.090 201 F CA 1.030 58.894 58.000 -0.227 0.000 1.323 201 F CB -0.707 37.988 39.000 -0.509 0.000 1.028 201 F HN 0.011 nan 8.300 nan 0.000 0.492 202 T N -0.214 114.477 114.554 0.229 0.000 2.699 202 T HA -0.236 4.115 4.350 0.000 0.000 0.268 202 T C 1.610 176.388 174.700 0.131 0.000 1.036 202 T CA 1.726 63.974 62.100 0.246 0.000 1.147 202 T CB -0.338 68.634 68.868 0.175 0.000 0.862 202 T HN 0.316 nan 8.240 nan 0.000 0.446 203 E N 0.073 120.296 120.200 0.038 0.000 2.152 203 E HA 0.024 4.374 4.350 0.000 0.000 0.192 203 E C 2.144 178.724 176.600 -0.033 0.000 0.983 203 E CA 0.549 56.900 56.400 -0.081 0.000 0.818 203 E CB -0.085 29.452 29.700 -0.271 0.000 0.758 203 E HN 0.470 nan 8.360 nan 0.000 0.467 204 I N 0.446 121.031 120.570 0.024 0.000 2.162 204 I HA -0.148 4.022 4.170 0.000 0.000 0.238 204 I C 2.555 178.725 176.117 0.088 0.000 1.076 204 I CA 1.171 62.364 61.300 -0.179 0.000 1.353 204 I CB -0.782 36.979 38.000 -0.400 0.000 1.063 204 I HN 0.193 nan 8.210 nan 0.000 0.408 205 G N 0.784 109.766 108.800 0.303 0.000 2.469 205 G HA2 -0.257 3.704 3.960 0.000 0.000 0.220 205 G HA3 -0.257 3.704 3.960 0.000 0.000 0.220 205 G C 1.677 176.675 174.900 0.164 0.000 1.136 205 G CA 1.002 46.289 45.100 0.312 0.000 0.759 205 G HN 0.518 nan 8.290 nan 0.000 0.562 206 G N 0.680 109.565 108.800 0.141 0.000 2.442 206 G HA2 -0.110 3.850 3.960 0.000 0.000 0.219 206 G HA3 -0.110 3.850 3.960 0.000 0.000 0.219 206 G C 1.570 176.562 174.900 0.153 0.000 1.141 206 G CA 0.713 45.875 45.100 0.103 0.000 0.763 206 G HN 0.462 nan 8.290 nan 0.000 0.554 207 L N 0.963 122.331 121.223 0.241 0.000 2.611 207 L HA 0.251 4.591 4.340 0.000 0.000 0.229 207 L C 0.368 177.585 176.870 0.579 0.000 1.137 207 L CA -0.188 54.910 54.840 0.430 0.000 0.901 207 L CB 0.453 42.794 42.059 0.470 0.000 1.098 207 L HN -0.033 nan 8.230 nan 0.000 0.456 208 S N 1.013 116.963 115.700 0.416 0.000 2.438 208 S HA 0.617 5.087 4.470 0.000 0.000 0.316 208 S C 0.399 175.101 174.600 0.170 0.000 1.084 208 S CA -0.765 57.684 58.200 0.416 0.000 1.107 208 S CB 1.517 64.967 63.200 0.417 0.000 0.981 208 S HN 0.236 nan 8.310 nan 0.000 0.466 209 A N 3.243 126.147 122.820 0.140 0.000 2.483 209 A HA 0.381 4.701 4.320 0.000 0.000 0.238 209 A C 0.464 178.051 177.584 0.005 0.000 1.070 209 A CA -0.392 51.670 52.037 0.041 0.000 0.770 209 A CB -0.008 18.998 19.000 0.011 0.000 1.008 209 A HN 0.676 nan 8.150 nan 0.000 0.497 210 V N 2.030 121.926 119.914 -0.030 0.000 2.726 210 V HA 0.265 4.385 4.120 0.000 0.000 0.304 210 V C 1.730 177.821 176.094 -0.003 0.000 1.115 210 V CA 2.167 64.443 62.300 -0.041 0.000 1.264 210 V CB -0.140 31.663 31.823 -0.033 0.000 0.867 210 V HN 2.053 nan 8.190 nan 0.000 0.498 211 G N 3.532 112.346 108.800 0.024 0.000 2.232 211 G HA2 -0.236 3.724 3.960 0.000 0.000 0.226 211 G HA3 -0.236 3.724 3.960 0.000 0.000 0.226 211 G C 0.380 175.350 174.900 0.118 0.000 0.996 211 G CA 0.093 45.227 45.100 0.056 0.000 0.626 211 G HN 0.811 nan 8.290 nan 0.000 0.509 212 S N 1.896 117.684 115.700 0.147 0.000 2.568 212 S HA 0.549 5.019 4.470 0.000 0.000 0.282 212 S C 0.684 175.577 174.600 0.488 0.000 1.338 212 S CA -0.040 58.334 58.200 0.290 0.000 1.045 212 S CB 0.727 64.175 63.200 0.414 0.000 0.873 212 S HN 0.589 nan 8.310 nan 0.000 0.516 213 R N 1.139 121.972 120.500 0.556 0.000 2.787 213 R HA 0.674 5.014 4.340 0.000 0.000 0.271 213 R C -0.751 176.066 176.300 0.862 0.000 0.993 213 R CA -0.735 55.785 56.100 0.700 0.000 0.993 213 R CB 1.510 32.140 30.300 0.551 0.000 1.155 213 R HN 0.608 nan 8.270 nan 0.000 0.486 214 I N 0.268 121.219 120.570 0.634 0.000 2.619 214 I HA 0.558 4.728 4.170 0.000 0.000 0.292 214 I C -1.353 174.828 176.117 0.108 0.000 1.100 214 I CA -0.604 60.913 61.300 0.362 0.000 1.043 214 I CB 2.019 39.907 38.000 -0.187 0.000 1.239 214 I HN 0.822 nan 8.210 nan 0.000 0.420 215 A N 6.749 129.468 122.820 -0.168 0.000 2.355 215 A HA 0.859 5.179 4.320 0.000 0.000 0.317 215 A C -1.637 175.839 177.584 -0.180 0.000 1.094 215 A CA -0.488 51.328 52.037 -0.369 0.000 0.764 215 A CB 1.796 20.189 19.000 -1.011 0.000 1.230 215 A HN 0.472 nan 8.150 nan 0.000 0.448 216 V N 2.015 121.937 119.914 0.014 0.000 2.668 216 V HA 0.291 4.411 4.120 0.000 0.000 0.304 216 V C -0.201 176.021 176.094 0.213 0.000 1.071 216 V CA -0.591 61.728 62.300 0.033 0.000 0.894 216 V CB 1.799 33.666 31.823 0.072 0.000 1.008 216 V HN 1.030 nan 8.190 nan 0.000 0.425 217 E N 3.148 123.480 120.200 0.220 0.000 2.290 217 E HA 0.370 4.721 4.350 0.000 0.000 0.277 217 E C 0.125 176.842 176.600 0.195 0.000 1.035 217 E CA -0.310 56.311 56.400 0.368 0.000 0.873 217 E CB 1.053 30.988 29.700 0.392 0.000 1.029 217 E HN 0.847 nan 8.360 nan 0.000 0.419 218 T N 1.276 115.931 114.554 0.169 0.000 2.902 218 T HA 0.301 4.651 4.350 0.000 0.000 0.280 218 T C 0.266 174.988 174.700 0.037 0.000 0.992 218 T CA -0.788 61.358 62.100 0.077 0.000 1.015 218 T CB 1.453 70.348 68.868 0.044 0.000 1.044 218 T HN 0.386 nan 8.240 nan 0.000 0.520 219 S N 1.663 117.358 115.700 -0.009 0.000 2.513 219 S HA 0.493 4.963 4.470 0.000 0.000 0.276 219 S C -2.725 171.847 174.600 -0.047 0.000 1.254 219 S CA -1.191 56.984 58.200 -0.042 0.000 1.053 219 S CB -0.005 63.153 63.200 -0.069 0.000 0.958 219 S HN 0.642 nan 8.310 nan 0.000 0.491 220 P HA 0.240 nan 4.420 nan 0.000 0.276 220 P C 0.722 177.992 177.300 -0.050 0.000 1.230 220 P CA -0.673 62.383 63.100 -0.074 0.000 0.776 220 P CB 0.717 32.338 31.700 -0.132 0.000 0.888 221 L N 2.469 123.668 121.223 -0.040 0.000 2.083 221 L HA -0.159 4.182 4.340 0.000 0.000 0.209 221 L C 1.581 178.510 176.870 0.097 0.000 1.083 221 L CA 1.671 56.491 54.840 -0.033 0.000 0.752 221 L CB -0.403 41.643 42.059 -0.021 0.000 0.899 221 L HN 0.526 nan 8.230 nan 0.000 0.433 222 H N -1.790 117.251 119.070 -0.049 0.000 2.507 222 H HA 0.128 4.684 4.556 0.000 0.000 0.294 222 H C 1.711 177.037 175.328 -0.002 0.000 1.064 222 H CA 0.259 56.320 56.048 0.021 0.000 1.138 222 H CB 0.382 30.137 29.762 -0.013 0.000 1.515 222 H HN 0.432 nan 8.280 nan 0.000 0.547 223 G N 0.830 109.670 108.800 0.066 0.000 2.408 223 G HA2 -0.293 3.667 3.960 0.000 0.000 0.217 223 G HA3 -0.293 3.667 3.960 0.000 0.000 0.217 223 G C 1.256 176.192 174.900 0.061 0.000 1.150 223 G CA 0.849 45.957 45.100 0.014 0.000 0.776 223 G HN 0.375 nan 8.290 nan 0.000 0.542 224 D N 0.378 120.812 120.400 0.057 0.000 2.204 224 D HA -0.201 4.440 4.640 0.000 0.000 0.189 224 D C 2.250 178.549 176.300 -0.001 0.000 1.006 224 D CA 1.703 55.719 54.000 0.027 0.000 0.855 224 D CB -0.155 40.675 40.800 0.050 0.000 0.946 224 D HN 0.376 nan 8.370 nan 0.000 0.448 225 E N -0.574 119.621 120.200 -0.008 0.000 2.085 225 E HA -0.189 4.162 4.350 0.000 0.000 0.194 225 E C 2.006 178.589 176.600 -0.029 0.000 0.994 225 E CA 0.750 57.123 56.400 -0.045 0.000 0.801 225 E CB -0.419 29.246 29.700 -0.058 0.000 0.743 225 E HN 0.580 nan 8.360 nan 0.000 0.453 226 W N 1.775 122.986 121.300 -0.147 0.000 2.317 226 W HA -0.278 4.383 4.660 0.000 0.000 0.318 226 W C 2.258 178.685 176.519 -0.152 0.000 1.227 226 W CA 1.671 58.907 57.345 -0.182 0.000 1.269 226 W CB -0.345 28.966 29.460 -0.248 0.000 1.155 226 W HN 0.019 nan 8.180 nan 0.000 0.484 227 R N 0.761 121.279 120.500 0.031 0.000 2.083 227 R HA -0.238 4.102 4.340 0.000 0.000 0.237 227 R C 2.305 178.521 176.300 -0.140 0.000 1.137 227 R CA 2.729 58.812 56.100 -0.028 0.000 0.951 227 R CB -0.826 29.496 30.300 0.037 0.000 0.851 227 R HN 0.387 nan 8.270 nan 0.000 0.434 228 E N -0.713 119.409 120.200 -0.130 0.000 2.153 228 E HA -0.275 4.075 4.350 0.000 0.000 0.194 228 E C 1.973 178.451 176.600 -0.204 0.000 0.988 228 E CA 1.308 57.628 56.400 -0.133 0.000 0.811 228 E CB -0.225 29.406 29.700 -0.114 0.000 0.746 228 E HN 0.409 nan 8.360 nan 0.000 0.466 229 Q N 0.546 120.162 119.800 -0.305 0.000 2.123 229 Q HA -0.079 4.261 4.340 0.000 0.000 0.199 229 Q C 2.112 177.796 176.000 -0.527 0.000 0.966 229 Q CA 1.153 56.712 55.803 -0.408 0.000 0.845 229 Q CB 0.022 28.445 28.738 -0.526 0.000 0.907 229 Q HN 0.283 nan 8.270 nan 0.000 0.439 230 M N -0.005 119.216 119.600 -0.631 0.000 2.115 230 M HA -0.323 4.157 4.480 0.000 0.000 0.258 230 M C 2.240 178.139 176.300 -0.669 0.000 1.071 230 M CA 2.182 56.992 55.300 -0.818 0.000 1.100 230 M CB -0.512 31.775 32.600 -0.521 0.000 1.292 230 M HN 0.323 nan 8.290 nan 0.000 0.415 231 Q N 0.091 119.744 119.800 -0.244 0.000 2.096 231 Q HA -0.260 4.080 4.340 0.000 0.000 0.208 231 Q C 2.061 178.041 176.000 -0.034 0.000 0.993 231 Q CA 1.997 57.790 55.803 -0.017 0.000 0.862 231 Q CB -0.703 28.043 28.738 0.014 0.000 0.915 231 Q HN 0.509 nan 8.270 nan 0.000 0.416 232 L N 0.755 121.910 121.223 -0.112 0.000 1.970 232 L HA -0.220 4.121 4.340 0.000 0.000 0.212 232 L C 2.347 179.172 176.870 -0.075 0.000 1.071 232 L CA 1.835 56.621 54.840 -0.090 0.000 0.751 232 L CB -0.292 41.694 42.059 -0.122 0.000 0.889 232 L HN 0.019 nan 8.230 nan 0.000 0.432 233 R N -0.333 120.077 120.500 -0.149 0.000 2.073 233 R HA -0.119 4.222 4.340 0.000 0.000 0.234 233 R C 2.385 178.736 176.300 0.085 0.000 1.134 233 R CA 2.109 58.153 56.100 -0.094 0.000 0.952 233 R CB -1.165 29.016 30.300 -0.198 0.000 0.850 233 R HN 0.507 nan 8.270 nan 0.000 0.433 234 F N 0.853 120.782 119.950 -0.036 0.000 2.075 234 F HA -0.182 4.345 4.527 0.000 0.000 0.297 234 F C 2.820 178.576 175.800 -0.073 0.000 1.113 234 F CA 0.577 58.555 58.000 -0.036 0.000 1.218 234 F CB -0.273 38.746 39.000 0.032 0.000 0.984 234 F HN 0.020 nan 8.300 nan 0.000 0.472 235 R N 0.320 120.913 120.500 0.156 0.000 2.140 235 R HA -0.255 4.085 4.340 0.000 0.000 0.250 235 R C 2.261 178.580 176.300 0.031 0.000 1.150 235 R CA 1.671 57.805 56.100 0.056 0.000 0.966 235 R CB -0.542 29.779 30.300 0.036 0.000 0.869 235 R HN 0.283 nan 8.270 nan 0.000 0.445 236 R N 0.123 120.645 120.500 0.038 0.000 2.096 236 R HA -0.119 4.222 4.340 0.000 0.000 0.235 236 R C 2.158 178.470 176.300 0.020 0.000 1.127 236 R CA 1.386 57.499 56.100 0.021 0.000 0.968 236 R CB -0.014 30.294 30.300 0.014 0.000 0.861 236 R HN 0.080 nan 8.270 nan 0.000 0.440 237 V N 0.200 120.130 119.914 0.026 0.000 2.273 237 V HA -0.216 3.904 4.120 0.000 0.000 0.242 237 V C 2.360 178.437 176.094 -0.028 0.000 1.035 237 V CA 1.950 64.249 62.300 -0.001 0.000 1.013 237 V CB -0.270 31.546 31.823 -0.011 0.000 0.652 237 V HN 0.544 nan 8.190 nan 0.000 0.452 238 S N 0.415 116.062 115.700 -0.088 0.000 2.374 238 S HA -0.302 4.168 4.470 0.000 0.000 0.227 238 S C 1.603 176.237 174.600 0.057 0.000 1.037 238 S CA 2.041 60.189 58.200 -0.086 0.000 1.024 238 S CB -0.789 62.277 63.200 -0.223 0.000 0.861 238 S HN 0.584 nan 8.310 nan 0.000 0.456 239 D N 2.494 122.909 120.400 0.025 0.000 2.149 239 D HA 0.039 4.679 4.640 0.000 0.000 0.198 239 D C 2.257 178.577 176.300 0.033 0.000 0.990 239 D CA 1.509 55.528 54.000 0.031 0.000 0.839 239 D CB -0.608 40.201 40.800 0.015 0.000 0.948 239 D HN 0.584 nan 8.370 nan 0.000 0.460 240 A N 0.302 123.141 122.820 0.031 0.000 1.855 240 A HA -0.054 4.266 4.320 0.000 0.000 0.215 240 A C 1.914 179.524 177.584 0.044 0.000 1.191 240 A CA 0.724 52.778 52.037 0.027 0.000 0.613 240 A CB -0.731 18.281 19.000 0.021 0.000 0.829 240 A HN 0.239 nan 8.150 nan 0.000 0.442 241 L N 0.504 121.781 121.223 0.090 0.000 2.762 241 L HA 0.101 4.441 4.340 0.000 0.000 0.250 241 L C 1.293 178.238 176.870 0.124 0.000 1.160 241 L CA 0.151 55.084 54.840 0.156 0.000 0.951 241 L CB -1.236 40.993 42.059 0.284 0.000 1.148 241 L HN 0.568 nan 8.230 nan 0.000 0.424 242 G N 0.633 109.456 108.800 0.037 0.000 2.306 242 G HA2 -0.317 3.643 3.960 0.000 0.000 0.274 242 G HA3 -0.317 3.643 3.960 0.000 0.000 0.274 242 G C -0.342 174.447 174.900 -0.184 0.000 0.890 242 G CA -0.015 45.048 45.100 -0.062 0.000 1.298 242 G HN 0.258 nan 8.290 nan 0.000 0.445 243 F N -0.249 119.656 119.950 -0.076 0.000 2.347 243 F HA 0.408 4.935 4.527 0.000 0.000 0.366 243 F C 1.202 176.958 175.800 -0.073 0.000 1.107 243 F CA -0.950 56.998 58.000 -0.088 0.000 1.058 243 F CB 1.837 40.754 39.000 -0.139 0.000 1.236 243 F HN 0.314 nan 8.300 nan 0.000 0.456 244 E N 2.224 122.443 120.200 0.031 0.000 2.472 244 E HA -0.158 4.192 4.350 0.000 0.000 0.200 244 E C 0.130 176.753 176.600 0.040 0.000 1.046 244 E CA 0.585 56.995 56.400 0.016 0.000 0.871 244 E CB 0.063 29.752 29.700 -0.019 0.000 0.806 244 E HN 0.674 nan 8.360 nan 0.000 0.533 245 Q N -0.401 119.443 119.800 0.072 0.000 2.333 245 Q HA 0.584 4.925 4.340 0.000 0.000 0.268 245 Q C -0.834 175.185 176.000 0.032 0.000 1.007 245 Q CA -0.634 55.200 55.803 0.051 0.000 0.810 245 Q CB 1.774 30.548 28.738 0.060 0.000 1.264 245 Q HN 0.081 nan 8.270 nan 0.000 0.452 246 A N 3.512 126.351 122.820 0.032 0.000 2.540 246 A HA 0.197 4.518 4.320 0.000 0.000 0.264 246 A C 0.303 177.921 177.584 0.058 0.000 1.080 246 A CA -0.384 51.673 52.037 0.034 0.000 0.776 246 A CB -0.211 18.811 19.000 0.036 0.000 1.011 246 A HN 0.720 nan 8.150 nan 0.000 0.514 247 V N 3.817 123.762 119.914 0.051 0.000 2.536 247 V HA -0.100 4.021 4.120 0.000 0.000 0.287 247 V C 0.195 176.396 176.094 0.179 0.000 0.979 247 V CA 1.180 63.573 62.300 0.156 0.000 1.161 247 V CB -0.623 31.294 31.823 0.156 0.000 0.915 247 V HN 0.824 nan 8.190 nan 0.000 0.467 248 D N 3.421 123.938 120.400 0.195 0.000 2.551 248 D HA 0.346 4.986 4.640 0.000 0.000 0.294 248 D C -0.279 176.104 176.300 0.138 0.000 1.201 248 D CA -0.246 53.835 54.000 0.134 0.000 0.941 248 D CB 0.978 41.831 40.800 0.089 0.000 0.995 248 D HN 0.411 nan 8.370 nan 0.000 0.502 249 V N 2.815 122.828 119.914 0.164 0.000 2.421 249 V HA 0.026 4.146 4.120 0.000 0.000 0.271 249 V C 0.925 177.086 176.094 0.111 0.000 1.031 249 V CA -0.747 61.641 62.300 0.146 0.000 1.032 249 V CB 0.232 32.161 31.823 0.177 0.000 1.009 249 V HN 0.415 nan 8.190 nan 0.000 0.477 250 Q N 3.781 123.647 119.800 0.111 0.000 2.413 250 Q HA -0.012 4.329 4.340 0.000 0.000 0.298 250 Q C -0.052 176.017 176.000 0.115 0.000 1.186 250 Q CA 0.147 56.013 55.803 0.106 0.000 1.014 250 Q CB -0.073 28.727 28.738 0.103 0.000 1.130 250 Q HN 0.704 nan 8.270 nan 0.000 0.410 251 E N 2.955 123.184 120.200 0.049 0.000 3.231 251 E HA -0.191 4.159 4.350 0.000 0.000 0.271 251 E C 0.888 177.485 176.600 -0.006 0.000 0.877 251 E CA 0.310 56.712 56.400 0.003 0.000 0.973 251 E CB 0.533 30.209 29.700 -0.039 0.000 0.922 251 E HN 0.667 nan 8.360 nan 0.000 0.532 252 L N 4.834 126.041 121.223 -0.026 0.000 2.447 252 L HA -0.223 4.118 4.340 0.000 0.000 0.225 252 L C 1.943 178.741 176.870 -0.120 0.000 1.148 252 L CA 1.190 55.989 54.840 -0.068 0.000 0.808 252 L CB -0.597 41.426 42.059 -0.060 0.000 0.928 252 L HN 0.751 nan 8.230 nan 0.000 0.448 253 I N -3.649 116.811 120.570 -0.183 0.000 3.986 253 I HA -0.494 3.677 4.170 0.000 0.000 0.129 253 I C 0.335 176.157 176.117 -0.492 0.000 0.493 253 I CA 1.880 62.934 61.300 -0.409 0.000 1.177 253 I CB -1.785 35.836 38.000 -0.632 0.000 1.035 253 I HN 0.138 nan 8.210 nan 0.000 0.211 254 Y N 2.831 123.137 120.300 0.009 0.000 2.793 254 Y HA 0.418 4.969 4.550 0.000 0.000 0.374 254 Y C 0.810 176.720 175.900 0.016 0.000 1.135 254 Y CA -0.580 57.523 58.100 0.005 0.000 1.451 254 Y CB -0.156 38.289 38.460 -0.025 0.000 1.541 254 Y HN 0.227 nan 8.280 nan 0.000 0.546 255 H N 1.991 121.091 119.070 0.049 0.000 3.004 255 H HA 0.138 4.694 4.556 0.000 0.000 0.267 255 H C -1.194 174.160 175.328 0.043 0.000 1.165 255 H CA 0.130 56.190 56.048 0.019 0.000 1.450 255 H CB 0.448 30.192 29.762 -0.031 0.000 1.488 255 H HN 0.460 nan 8.280 nan 0.000 0.478 256 D N 4.022 124.376 120.400 -0.076 0.000 2.481 256 D HA 0.053 4.693 4.640 0.000 0.000 0.246 256 D C 0.579 176.773 176.300 -0.176 0.000 1.109 256 D CA -0.584 53.380 54.000 -0.060 0.000 0.845 256 D CB 1.133 41.933 40.800 0.000 0.000 1.160 256 D HN 0.649 nan 8.370 nan 0.000 0.534 257 E N 1.789 121.889 120.200 -0.166 0.000 2.516 257 E HA -0.016 4.334 4.350 0.000 0.000 0.199 257 E C 0.589 177.166 176.600 -0.038 0.000 1.069 257 E CA 0.647 56.979 56.400 -0.113 0.000 0.876 257 E CB -0.319 29.360 29.700 -0.035 0.000 0.843 257 E HN 0.380 nan 8.360 nan 0.000 0.530 258 N N 0.158 118.845 118.700 -0.022 0.000 2.236 258 N HA 0.051 4.791 4.740 0.000 0.000 0.196 258 N C 0.015 175.526 175.510 0.002 0.000 1.114 258 N CA -0.391 52.661 53.050 0.003 0.000 0.859 258 N CB 0.363 38.860 38.487 0.017 0.000 0.982 258 N HN 0.007 nan 8.380 nan 0.000 0.493 259 R N 1.337 121.824 120.500 -0.022 0.000 2.679 259 R HA 0.204 4.544 4.340 0.000 0.000 0.268 259 R C -0.441 175.858 176.300 -0.001 0.000 1.044 259 R CA -0.158 55.925 56.100 -0.028 0.000 1.105 259 R CB 0.490 30.756 30.300 -0.057 0.000 0.989 259 R HN -0.058 nan 8.270 nan 0.000 0.447 260 A N 3.811 126.639 122.820 0.013 0.000 2.388 260 A HA 0.254 4.574 4.320 0.000 0.000 0.257 260 A C -0.225 177.396 177.584 0.062 0.000 1.095 260 A CA -0.595 51.491 52.037 0.082 0.000 0.791 260 A CB 0.847 19.943 19.000 0.161 0.000 1.029 260 A HN 0.559 nan 8.150 nan 0.000 0.489 261 V N 4.024 123.990 119.914 0.088 0.000 2.521 261 V HA 0.003 4.123 4.120 0.000 0.000 0.286 261 V C 1.539 177.690 176.094 0.094 0.000 1.034 261 V CA 0.076 62.414 62.300 0.063 0.000 1.045 261 V CB 0.988 32.839 31.823 0.047 0.000 0.974 261 V HN 0.743 nan 8.190 nan 0.000 0.480 262 V N 4.565 124.510 119.914 0.052 0.000 2.407 262 V HA -0.220 3.900 4.120 0.000 0.000 0.248 262 V C 2.366 178.452 176.094 -0.013 0.000 1.055 262 V CA 2.357 64.668 62.300 0.017 0.000 1.049 262 V CB -0.822 30.996 31.823 -0.008 0.000 0.662 262 V HN 1.030 nan 8.190 nan 0.000 0.455 263 A N 0.016 122.837 122.820 0.002 0.000 1.897 263 A HA -0.188 4.132 4.320 0.000 0.000 0.215 263 A C 1.948 179.555 177.584 0.039 0.000 1.181 263 A CA 1.766 53.800 52.037 -0.005 0.000 0.620 263 A CB -0.561 18.438 19.000 -0.000 0.000 0.821 263 A HN 0.524 nan 8.150 nan 0.000 0.443 264 D N -1.229 119.212 120.400 0.070 0.000 2.104 264 D HA -0.188 4.452 4.640 0.000 0.000 0.194 264 D C 1.532 177.906 176.300 0.124 0.000 0.994 264 D CA 1.199 55.247 54.000 0.080 0.000 0.830 264 D CB -0.484 40.364 40.800 0.080 0.000 0.959 264 D HN 0.717 nan 8.370 nan 0.000 0.452 265 W N 1.311 122.620 121.300 0.015 0.000 2.332 265 W HA -0.127 4.533 4.660 0.000 0.000 0.321 265 W C 2.181 178.764 176.519 0.106 0.000 1.219 265 W CA 1.287 58.681 57.345 0.082 0.000 1.277 265 W CB -0.430 29.043 29.460 0.022 0.000 1.161 265 W HN -0.085 nan 8.180 nan 0.000 0.476 266 L N 0.602 122.015 121.223 0.317 0.000 2.012 266 L HA -0.313 4.027 4.340 0.000 0.000 0.210 266 L C 2.208 179.182 176.870 0.174 0.000 1.073 266 L CA 1.553 56.473 54.840 0.133 0.000 0.748 266 L CB -1.124 40.767 42.059 -0.279 0.000 0.891 266 L HN 0.054 nan 8.230 nan 0.000 0.431 267 N N 0.391 119.145 118.700 0.089 0.000 2.430 267 N HA -0.171 4.569 4.740 0.000 0.000 0.186 267 N C 1.453 176.957 175.510 -0.011 0.000 1.032 267 N CA 1.118 54.202 53.050 0.056 0.000 0.893 267 N CB -0.173 38.328 38.487 0.024 0.000 0.957 267 N HN 0.325 nan 8.380 nan 0.000 0.442 268 R N -0.805 119.642 120.500 -0.089 0.000 2.426 268 R HA 0.144 4.484 4.340 0.000 0.000 0.263 268 R C -0.180 175.800 176.300 -0.534 0.000 0.961 268 R CA 0.175 56.096 56.100 -0.298 0.000 1.086 268 R CB 0.242 30.304 30.300 -0.396 0.000 1.186 268 R HN 0.287 nan 8.270 nan 0.000 0.537 269 H N -1.707 117.271 119.070 -0.155 0.000 3.591 269 H HA 0.198 4.755 4.556 0.000 0.000 0.232 269 H C 0.049 175.426 175.328 0.083 0.000 1.304 269 H CA 0.239 56.203 56.048 -0.140 0.000 1.112 269 H CB 1.535 31.049 29.762 -0.414 0.000 2.909 269 H HN 0.227 nan 8.280 nan 0.000 0.595 270 G N 0.002 108.871 108.800 0.116 0.000 2.245 270 G HA2 -0.141 3.819 3.960 0.000 0.000 0.116 270 G HA3 -0.141 3.819 3.960 0.000 0.000 0.116 270 G C -0.870 173.900 174.900 -0.217 0.000 1.054 270 G CA -0.809 44.241 45.100 -0.084 0.000 0.728 270 G HN 0.162 nan 8.290 nan 0.000 0.483 271 W N -0.602 120.686 121.300 -0.021 0.000 2.902 271 W HA 0.824 5.485 4.660 0.000 0.000 0.346 271 W C 0.347 176.795 176.519 -0.119 0.000 1.139 271 W CA -1.298 56.016 57.345 -0.050 0.000 1.139 271 W CB 1.315 30.750 29.460 -0.042 0.000 1.439 271 W HN 0.187 nan 8.180 nan 0.000 0.558 272 R N 1.440 121.931 120.500 -0.015 0.000 2.387 272 R HA 0.802 5.142 4.340 0.000 0.000 0.314 272 R C -0.921 175.279 176.300 -0.167 0.000 0.958 272 R CA -0.352 55.653 56.100 -0.158 0.000 0.846 272 R CB 0.880 31.015 30.300 -0.276 0.000 1.147 272 R HN 0.589 nan 8.270 nan 0.000 0.447 273 A N 2.564 125.363 122.820 -0.035 0.000 2.498 273 A HA 0.743 5.063 4.320 0.000 0.000 0.298 273 A C -1.091 176.506 177.584 0.022 0.000 1.075 273 A CA -0.584 51.449 52.037 -0.008 0.000 0.714 273 A CB 2.315 21.291 19.000 -0.039 0.000 1.299 273 A HN 0.623 nan 8.150 nan 0.000 0.407 274 T N 0.450 115.035 114.554 0.051 0.000 2.916 274 T HA 0.715 5.065 4.350 0.000 0.000 0.305 274 T C -0.670 174.073 174.700 0.072 0.000 1.119 274 T CA 0.154 62.295 62.100 0.068 0.000 1.008 274 T CB 1.771 70.704 68.868 0.108 0.000 1.129 274 T HN 1.535 nan 8.240 nan 0.000 0.480 275 A N 2.198 125.045 122.820 0.046 0.000 2.331 275 A HA 0.767 5.087 4.320 0.000 0.000 0.320 275 A C -0.755 176.830 177.584 0.001 0.000 1.138 275 A CA -0.655 51.394 52.037 0.020 0.000 0.790 275 A CB 1.449 20.441 19.000 -0.013 0.000 1.206 275 A HN 0.584 nan 8.150 nan 0.000 0.470 276 Q N 1.941 121.726 119.800 -0.026 0.000 2.348 276 Q HA 0.509 4.850 4.340 0.000 0.000 0.265 276 Q C -0.071 175.765 176.000 -0.274 0.000 0.998 276 Q CA -0.193 55.558 55.803 -0.085 0.000 0.831 276 Q CB 1.308 30.062 28.738 0.026 0.000 1.251 276 Q HN 0.930 nan 8.270 nan 0.000 0.456 277 S N 3.019 118.558 115.700 -0.269 0.000 2.576 277 S HA 0.445 4.915 4.470 0.000 0.000 0.276 277 S C 0.979 175.257 174.600 -0.537 0.000 1.339 277 S CA 0.008 57.992 58.200 -0.358 0.000 1.039 277 S CB 1.282 64.313 63.200 -0.282 0.000 0.902 277 S HN 0.825 nan 8.310 nan 0.000 0.516 278 A N 3.952 126.380 122.820 -0.652 0.000 1.902 278 A HA 0.124 4.444 4.320 0.000 0.000 0.217 278 A C -0.364 176.945 177.584 -0.459 0.000 1.181 278 A CA 1.235 52.831 52.037 -0.735 0.000 0.623 278 A CB -2.036 16.695 19.000 -0.448 0.000 0.818 278 A HN 0.744 nan 8.150 nan 0.000 0.443 279 P HA -0.147 nan 4.420 nan 0.000 0.215 279 P C 0.539 177.401 177.300 -0.730 0.000 1.157 279 P CA 1.534 64.031 63.100 -1.004 0.000 0.874 279 P CB -0.100 30.750 31.700 -1.417 0.000 0.790 280 D N -0.719 119.371 120.400 -0.515 0.000 2.104 280 D HA -0.184 4.456 4.640 0.000 0.000 0.194 280 D C 1.958 178.127 176.300 -0.218 0.000 0.994 280 D CA 1.246 55.045 54.000 -0.336 0.000 0.830 280 D CB -0.691 39.959 40.800 -0.249 0.000 0.959 280 D HN 0.160 nan 8.370 nan 0.000 0.452 281 E N 0.025 120.102 120.200 -0.206 0.000 2.153 281 E HA -0.111 4.240 4.350 0.000 0.000 0.194 281 E C 2.043 178.625 176.600 -0.029 0.000 0.988 281 E CA 0.951 57.307 56.400 -0.074 0.000 0.811 281 E CB -0.146 29.524 29.700 -0.051 0.000 0.746 281 E HN 0.279 nan 8.360 nan 0.000 0.466 282 M N -0.820 118.743 119.600 -0.063 0.000 2.236 282 M HA 0.025 4.506 4.480 0.000 0.000 0.266 282 M C 2.306 178.650 176.300 0.073 0.000 1.070 282 M CA 0.909 56.243 55.300 0.058 0.000 1.137 282 M CB 0.003 32.721 32.600 0.197 0.000 1.378 282 M HN -0.013 nan 8.290 nan 0.000 0.426 283 R N -0.121 120.357 120.500 -0.036 0.000 2.073 283 R HA -0.141 4.200 4.340 0.000 0.000 0.234 283 R C 2.332 178.635 176.300 0.005 0.000 1.134 283 R CA 1.484 57.572 56.100 -0.020 0.000 0.952 283 R CB -0.345 29.851 30.300 -0.173 0.000 0.850 283 R HN 0.324 nan 8.270 nan 0.000 0.433 284 R N 0.853 121.342 120.500 -0.019 0.000 2.083 284 R HA -0.115 4.226 4.340 0.000 0.000 0.237 284 R C 2.016 178.331 176.300 0.024 0.000 1.137 284 R CA 1.866 57.967 56.100 0.002 0.000 0.951 284 R CB -0.175 30.127 30.300 0.004 0.000 0.851 284 R HN 0.272 nan 8.270 nan 0.000 0.434 285 V N -1.977 117.958 119.914 0.036 0.000 3.623 285 V HA 0.321 4.441 4.120 0.000 0.000 0.271 285 V C 0.907 177.029 176.094 0.046 0.000 1.248 285 V CA 0.891 63.215 62.300 0.039 0.000 1.156 285 V CB -0.013 31.834 31.823 0.041 0.000 0.870 285 V HN 0.550 nan 8.190 nan 0.000 0.453 286 G N 1.206 110.041 108.800 0.060 0.000 2.159 286 G HA2 -0.244 3.716 3.960 0.000 0.000 0.256 286 G HA3 -0.244 3.716 3.960 0.000 0.000 0.256 286 G C 0.712 175.667 174.900 0.091 0.000 0.977 286 G CA 0.379 45.522 45.100 0.071 0.000 0.652 286 G HN 0.483 nan 8.290 nan 0.000 0.531 287 R N -0.669 119.897 120.500 0.109 0.000 2.359 287 R HA 0.149 4.490 4.340 0.000 0.000 0.231 287 R C 0.499 176.903 176.300 0.173 0.000 0.913 287 R CA -0.356 55.810 56.100 0.110 0.000 1.075 287 R CB 0.072 30.420 30.300 0.080 0.000 1.087 287 R HN 0.589 nan 8.270 nan 0.000 0.515 288 W N 1.096 122.394 121.300 -0.003 0.000 2.361 288 W HA 0.510 5.170 4.660 0.000 0.000 0.309 288 W C -0.914 175.611 176.519 0.010 0.000 1.122 288 W CA -0.509 56.833 57.345 -0.005 0.000 1.208 288 W CB 1.422 30.847 29.460 -0.057 0.000 1.246 288 W HN -0.002 nan 8.180 nan 0.000 0.490 289 G N 4.024 112.559 108.800 -0.442 0.000 2.530 289 G HA2 0.234 4.195 3.960 0.000 0.000 0.316 289 G HA3 0.234 4.195 3.960 0.000 0.000 0.316 289 G C -0.545 173.849 174.900 -0.842 0.000 1.298 289 G CA -0.572 44.276 45.100 -0.419 0.000 0.948 289 G HN 0.479 nan 8.290 nan 0.000 0.486 290 D N 1.098 121.203 120.400 -0.492 0.000 2.434 290 D HA 0.118 4.758 4.640 0.000 0.000 0.232 290 D C 1.510 177.718 176.300 -0.154 0.000 1.166 290 D CA -0.078 53.725 54.000 -0.328 0.000 0.830 290 D CB 0.503 41.410 40.800 0.177 0.000 0.960 290 D HN 0.418 nan 8.370 nan 0.000 0.497 291 G N -0.304 108.391 108.800 -0.174 0.000 3.042 291 G HA2 0.091 4.051 3.960 0.000 0.000 0.212 291 G HA3 0.091 4.051 3.960 0.000 0.000 0.212 291 G C 0.321 175.162 174.900 -0.098 0.000 1.166 291 G CA -0.206 44.837 45.100 -0.096 0.000 0.767 291 G HN 0.308 nan 8.290 nan 0.000 0.546 292 V N 1.749 121.558 119.914 -0.175 0.000 2.649 292 V HA 0.424 4.544 4.120 0.000 0.000 0.292 292 V C -1.993 174.107 176.094 0.010 0.000 1.055 292 V CA -1.952 60.291 62.300 -0.094 0.000 1.023 292 V CB 1.983 33.699 31.823 -0.179 0.000 0.992 292 V HN 0.055 nan 8.190 nan 0.000 0.480 293 P HA 0.376 nan 4.420 nan 0.000 0.277 293 P C 0.225 177.681 177.300 0.260 0.000 1.240 293 P CA -0.276 62.858 63.100 0.056 0.000 0.798 293 P CB 0.499 32.145 31.700 -0.090 0.000 0.979 294 M N -1.107 118.614 119.600 0.203 0.000 2.908 294 M HA -0.306 4.174 4.480 0.000 0.000 0.191 294 M C 1.143 177.676 176.300 0.388 0.000 0.619 294 M CA 0.976 56.438 55.300 0.271 0.000 0.709 294 M CB -2.076 30.726 32.600 0.337 0.000 2.554 294 M HN 0.493 nan 8.290 nan 0.000 0.356 295 A N 0.967 124.006 122.820 0.364 0.000 1.978 295 A HA -0.207 4.114 4.320 0.000 0.000 0.220 295 A C 1.609 179.458 177.584 0.441 0.000 1.170 295 A CA 2.296 54.582 52.037 0.416 0.000 0.636 295 A CB -0.379 18.698 19.000 0.128 0.000 0.810 295 A HN 0.791 nan 8.150 nan 0.000 0.448 296 D N -0.165 120.399 120.400 0.274 0.000 2.289 296 D HA -0.041 4.599 4.640 0.000 0.000 0.207 296 D C 0.297 176.691 176.300 0.156 0.000 0.966 296 D CA 0.569 54.683 54.000 0.190 0.000 0.868 296 D CB -0.687 40.185 40.800 0.120 0.000 0.943 296 D HN 0.357 nan 8.370 nan 0.000 0.514 297 D N 1.132 121.631 120.400 0.165 0.000 2.383 297 D HA 0.013 4.653 4.640 0.000 0.000 0.245 297 D C 1.056 177.412 176.300 0.093 0.000 1.263 297 D CA -0.104 53.938 54.000 0.069 0.000 0.936 297 D CB 0.840 41.662 40.800 0.037 0.000 1.053 297 D HN 0.004 nan 8.370 nan 0.000 0.507 298 K N 2.760 123.189 120.400 0.050 0.000 2.362 298 K HA -0.103 4.217 4.320 0.000 0.000 0.200 298 K C 0.801 177.409 176.600 0.013 0.000 1.046 298 K CA 0.633 56.968 56.287 0.081 0.000 0.952 298 K CB 0.269 32.765 32.500 -0.007 0.000 0.753 298 K HN 0.389 nan 8.250 nan 0.000 0.466 299 D N 0.165 120.493 120.400 -0.121 0.000 2.348 299 D HA -0.061 4.580 4.640 0.000 0.000 0.216 299 D C 1.089 177.278 176.300 -0.186 0.000 0.970 299 D CA 0.584 54.472 54.000 -0.185 0.000 0.889 299 D CB 0.313 40.891 40.800 -0.370 0.000 0.912 299 D HN 0.323 nan 8.370 nan 0.000 0.524 300 A N -0.358 122.278 122.820 -0.307 0.000 2.238 300 A HA 0.117 4.438 4.320 0.000 0.000 0.208 300 A C 0.265 177.247 177.584 -1.003 0.000 1.177 300 A CA 0.057 51.747 52.037 -0.578 0.000 0.804 300 A CB -0.122 18.455 19.000 -0.705 0.000 0.823 300 A HN 0.020 nan 8.150 nan 0.000 0.482 301 F N -1.103 118.713 119.950 -0.222 0.000 2.532 301 F HA 0.639 5.166 4.527 0.001 0.000 0.321 301 F C 0.718 176.378 175.800 -0.234 0.000 1.089 301 F CA -0.859 56.964 58.000 -0.295 0.000 0.926 301 F CB 1.545 40.389 39.000 -0.260 0.000 1.168 301 F HN 0.081 nan 8.300 nan 0.000 0.459 302 A N 1.799 124.596 122.820 -0.039 0.000 2.346 302 A HA 0.442 4.763 4.320 0.000 0.000 0.255 302 A C -0.266 177.219 177.584 -0.164 0.000 1.113 302 A CA -0.273 51.742 52.037 -0.035 0.000 0.798 302 A CB 0.265 19.346 19.000 0.134 0.000 1.073 302 A HN 0.791 nan 8.150 nan 0.000 0.502 303 E N -0.734 119.393 120.200 -0.122 0.000 2.288 303 E HA 0.450 4.800 4.350 0.000 0.000 0.268 303 E C -1.640 174.934 176.600 -0.043 0.000 0.885 303 E CA -0.230 56.038 56.400 -0.220 0.000 0.767 303 E CB 1.890 31.522 29.700 -0.113 0.000 1.220 303 E HN 0.545 nan 8.360 nan 0.000 0.427 304 F N 1.520 121.320 119.950 -0.249 0.000 2.405 304 F HA 0.364 4.891 4.527 0.000 0.000 0.355 304 F C 0.103 175.812 175.800 -0.152 0.000 1.121 304 F CA -0.989 56.795 58.000 -0.359 0.000 1.112 304 F CB 1.311 39.588 39.000 -1.206 0.000 1.126 304 F HN 0.032 nan 8.300 nan 0.000 0.481 305 V N 2.571 122.597 119.914 0.186 0.000 2.715 305 V HA 0.550 4.671 4.120 0.000 0.000 0.310 305 V C -0.215 175.966 176.094 0.144 0.000 1.054 305 V CA -0.449 61.923 62.300 0.120 0.000 0.928 305 V CB 2.325 34.162 31.823 0.023 0.000 1.007 305 V HN 0.741 nan 8.190 nan 0.000 0.437 306 T N 2.702 117.337 114.554 0.135 0.000 2.971 306 T HA 0.789 5.139 4.350 0.000 0.000 0.304 306 T C -0.860 173.931 174.700 0.150 0.000 1.038 306 T CA -0.132 62.079 62.100 0.185 0.000 1.007 306 T CB 1.627 70.678 68.868 0.305 0.000 1.055 306 T HN 1.130 nan 8.240 nan 0.000 0.451 307 A N 3.141 126.078 122.820 0.195 0.000 2.594 307 A HA 0.818 5.139 4.320 0.000 0.000 0.295 307 A C -1.298 176.563 177.584 0.461 0.000 1.071 307 A CA -0.946 51.204 52.037 0.189 0.000 0.685 307 A CB 1.275 20.281 19.000 0.010 0.000 1.285 307 A HN 0.936 nan 8.150 nan 0.000 0.405 308 H N 0.149 119.509 119.070 0.483 0.000 2.621 308 H HA 0.762 5.318 4.556 0.000 0.000 0.360 308 H C -0.561 175.004 175.328 0.395 0.000 1.163 308 H CA -0.979 55.344 56.048 0.460 0.000 1.194 308 H CB 1.507 31.422 29.762 0.256 0.000 1.649 308 H HN 0.608 nan 8.280 nan 0.000 0.532 309 R N 2.380 122.989 120.500 0.181 0.000 2.210 309 R HA 0.278 4.618 4.340 0.000 0.000 0.338 309 R C -0.445 175.769 176.300 -0.143 0.000 1.062 309 R CA -0.305 55.531 56.100 -0.440 0.000 0.902 309 R CB -0.481 29.402 30.300 -0.696 0.000 1.050 309 R HN 0.622 nan 8.270 nan 0.000 0.461 310 L N 0.000 121.137 121.223 -0.143 0.000 2.949 310 L HA 0.000 4.340 4.340 0.000 0.000 0.249 310 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 310 L CB 0.000 42.047 42.059 -0.019 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502