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 2x4d_1_B DATA FIRST_RESID 15 DATA SEQUENCE LLDISGVLYD SGXXXGTAIA GSVEAVXXXX XXXXXXXFCT NESAASRAEL DATA SEQUENCE VGQLXXXXXX XXXXXXTAPA PAACQILKER GLRPYLLIHD GVRSEFDXXX DATA SEQUENCE XXNPNCVVIA DAGESFSYQN MNNAFQVLME LEKPVLISLG KGRYYAAXXG DATA SEQUENCE LMLDVGPYMK ALEYACGIKA EVVGKPSPEF FKSALQAIGV EAHQAVMIGD DATA SEQUENCE DIVGDVGGAQ RCGMRALQVR TGKFRPSDEH HPEVKADGYV DNLAEA 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 15 L HA 0.000 nan 4.340 nan 0.000 0.249 15 L C 0.000 176.896 176.870 0.043 0.000 1.165 15 L CA 0.000 54.860 54.840 0.034 0.000 0.813 15 L CB 0.000 42.105 42.059 0.077 0.000 0.961 16 L N 0.702 121.951 121.223 0.042 0.000 2.325 16 L HA 0.775 5.115 4.340 0.000 0.000 0.281 16 L C -0.173 176.736 176.870 0.066 0.000 1.004 16 L CA -0.670 54.197 54.840 0.045 0.000 0.823 16 L CB 1.521 43.596 42.059 0.027 0.000 1.236 16 L HN 0.712 nan 8.230 nan 0.000 0.415 17 D N 1.384 121.835 120.400 0.084 0.000 2.368 17 D HA 0.346 4.986 4.640 0.000 0.000 0.240 17 D C 0.897 177.251 176.300 0.089 0.000 1.169 17 D CA 0.321 54.380 54.000 0.097 0.000 0.906 17 D CB 0.958 41.820 40.800 0.104 0.000 1.187 17 D HN 0.495 nan 8.370 nan 0.000 0.435 18 I N -0.042 120.591 120.570 0.105 0.000 3.341 18 I HA -0.005 4.165 4.170 0.000 0.000 0.243 18 I C 0.791 177.050 176.117 0.237 0.000 1.094 18 I CA -0.134 61.246 61.300 0.134 0.000 1.507 18 I CB -0.350 37.706 38.000 0.094 0.000 1.441 18 I HN 0.197 nan 8.210 nan 0.000 0.465 19 S N 1.106 116.944 115.700 0.231 0.000 2.516 19 S HA 0.314 4.784 4.470 0.000 0.000 0.282 19 S C 0.876 175.536 174.600 0.099 0.000 1.286 19 S CA 0.714 59.005 58.200 0.152 0.000 1.066 19 S CB 0.691 63.898 63.200 0.012 0.000 0.884 19 S HN 0.718 nan 8.310 nan 0.000 0.491 20 G N 1.873 110.717 108.800 0.073 0.000 2.176 20 G HA2 -0.245 3.715 3.960 0.000 0.000 0.253 20 G HA3 -0.245 3.715 3.960 0.000 0.000 0.253 20 G C 0.491 175.448 174.900 0.094 0.000 0.979 20 G CA 0.320 45.474 45.100 0.090 0.000 0.641 20 G HN 0.611 nan 8.290 nan 0.000 0.530 21 V N 0.082 120.061 119.914 0.108 0.000 3.134 21 V HA 0.329 4.449 4.120 0.000 0.000 0.222 21 V C 2.480 178.632 176.094 0.098 0.000 1.247 21 V CA 1.120 63.473 62.300 0.088 0.000 1.281 21 V CB -0.299 31.571 31.823 0.079 0.000 1.169 21 V HN 0.214 nan 8.190 nan 0.000 0.512 22 L N -0.281 121.024 121.223 0.137 0.000 2.127 22 L HA 0.168 4.508 4.340 0.000 0.000 0.203 22 L C 0.928 177.934 176.870 0.227 0.000 1.080 22 L CA 1.441 56.365 54.840 0.140 0.000 0.768 22 L CB -0.147 41.970 42.059 0.097 0.000 0.924 22 L HN 0.609 nan 8.230 nan 0.000 0.444 23 Y N -1.979 118.338 120.300 0.029 0.000 2.638 23 Y HA 0.504 5.054 4.550 -0.000 0.000 0.335 23 Y C -1.793 174.135 175.900 0.047 0.000 1.155 23 Y CA -1.463 56.657 58.100 0.034 0.000 1.046 23 Y CB 1.547 40.022 38.460 0.025 0.000 1.303 23 Y HN -0.184 nan 8.280 nan 0.000 0.460 24 D N 2.494 122.679 120.400 -0.358 0.000 2.391 24 D HA 0.262 4.902 4.640 0.000 0.000 0.245 24 D C -0.621 175.293 176.300 -0.644 0.000 1.069 24 D CA -0.316 53.388 54.000 -0.493 0.000 0.831 24 D CB 2.196 42.910 40.800 -0.143 0.000 1.204 24 D HN 0.722 nan 8.370 nan 0.000 0.503 25 S N 0.910 116.174 115.700 -0.727 0.000 2.608 25 S HA 0.759 5.229 4.470 0.000 0.000 0.261 25 S C 0.547 175.112 174.600 -0.059 0.000 1.314 25 S CA -0.240 57.756 58.200 -0.339 0.000 0.992 25 S CB 1.697 64.791 63.200 -0.176 0.000 0.935 25 S HN 0.723 nan 8.310 nan 0.000 0.564 31 T N 0.346 114.984 114.554 0.140 0.000 2.991 31 T HA 0.683 5.033 4.350 0.000 0.000 0.303 31 T C 0.173 174.962 174.700 0.149 0.000 1.015 31 T CA 0.315 62.484 62.100 0.114 0.000 1.007 31 T CB 1.487 70.389 68.868 0.058 0.000 1.034 31 T HN 1.461 nan 8.240 nan 0.000 0.446 32 A N 2.234 125.138 122.820 0.142 0.000 2.477 32 A HA 0.663 4.983 4.320 0.000 0.000 0.246 32 A C 0.796 178.437 177.584 0.095 0.000 1.078 32 A CA -0.384 51.734 52.037 0.135 0.000 0.770 32 A CB -0.468 18.585 19.000 0.089 0.000 1.011 32 A HN 1.188 nan 8.150 nan 0.000 0.494 33 I N 1.222 121.849 120.570 0.096 0.000 2.496 33 I HA 0.578 4.748 4.170 0.000 0.000 0.285 33 I C 1.031 177.178 176.117 0.050 0.000 1.080 33 I CA -0.342 60.997 61.300 0.066 0.000 1.404 33 I CB -0.562 37.477 38.000 0.065 0.000 1.403 33 I HN 1.526 nan 8.210 nan 0.000 0.539 34 A N 4.714 127.557 122.820 0.039 0.000 2.567 34 A HA 0.518 4.838 4.320 0.000 0.000 0.240 34 A C 1.824 179.423 177.584 0.025 0.000 1.053 34 A CA 0.777 52.832 52.037 0.030 0.000 0.755 34 A CB -0.667 18.348 19.000 0.024 0.000 0.978 34 A HN 3.047 nan 8.150 nan 0.000 0.507 35 G N 1.544 110.357 108.800 0.022 0.000 2.205 35 G HA2 -0.296 3.664 3.960 0.000 0.000 0.261 35 G HA3 -0.296 3.664 3.960 0.000 0.000 0.261 35 G C 1.274 176.185 174.900 0.018 0.000 0.980 35 G CA 0.986 46.096 45.100 0.017 0.000 0.632 35 G HN 1.071 nan 8.290 nan 0.000 0.533 36 S N -0.513 115.202 115.700 0.026 0.000 2.406 36 S HA 0.091 4.561 4.470 0.000 0.000 0.224 36 S C 2.443 177.056 174.600 0.022 0.000 1.030 36 S CA 1.191 59.408 58.200 0.028 0.000 0.958 36 S CB 0.007 63.234 63.200 0.045 0.000 0.811 36 S HN 0.451 nan 8.310 nan 0.000 0.489 37 V N 2.247 122.174 119.914 0.022 0.000 2.287 37 V HA -0.220 3.900 4.120 0.000 0.000 0.248 37 V C 2.958 179.056 176.094 0.007 0.000 1.053 37 V CA 2.480 64.788 62.300 0.012 0.000 1.027 37 V CB -1.237 30.594 31.823 0.012 0.000 0.646 37 V HN 0.729 nan 8.190 nan 0.000 0.447 38 E N -0.347 119.858 120.200 0.008 0.000 2.152 38 E HA -0.083 4.267 4.350 0.000 0.000 0.192 38 E C 2.174 178.776 176.600 0.003 0.000 0.983 38 E CA 1.464 57.867 56.400 0.005 0.000 0.818 38 E CB -0.723 28.980 29.700 0.005 0.000 0.758 38 E HN 0.712 nan 8.360 nan 0.000 0.467 39 A N 0.690 123.513 122.820 0.005 0.000 1.902 39 A HA 0.364 4.684 4.320 0.000 0.000 0.217 39 A C 2.136 179.721 177.584 0.001 0.000 1.181 39 A CA 1.474 53.513 52.037 0.003 0.000 0.623 39 A CB -1.119 17.884 19.000 0.006 0.000 0.818 39 A HN 1.127 nan 8.150 nan 0.000 0.443 53 C N 3.688 123.002 119.300 0.023 0.000 2.294 53 C HA 0.843 5.303 4.460 0.000 0.000 0.319 53 C C 0.088 175.162 174.990 0.141 0.000 1.164 53 C CA 0.110 59.144 59.018 0.026 0.000 1.497 53 C CB -0.309 27.460 27.740 0.048 0.000 2.061 53 C HN 1.403 nan 8.230 nan 0.000 0.438 54 T N 3.675 118.344 114.554 0.192 0.000 2.893 54 T HA 0.402 4.752 4.350 0.000 0.000 0.291 54 T C 0.581 175.398 174.700 0.196 0.000 1.028 54 T CA -0.308 61.890 62.100 0.164 0.000 0.995 54 T CB 0.981 69.906 68.868 0.096 0.000 1.051 54 T HN 0.677 nan 8.240 nan 0.000 0.470 55 N N 1.800 120.537 118.700 0.061 0.000 2.270 55 N HA 0.125 4.865 4.740 0.000 0.000 0.198 55 N C -0.112 175.386 175.510 -0.020 0.000 1.117 55 N CA -0.083 52.939 53.050 -0.047 0.000 0.845 55 N CB 0.087 38.516 38.487 -0.096 0.000 0.980 55 N HN 0.673 nan 8.380 nan 0.000 0.486 56 E N 0.818 121.026 120.200 0.013 0.000 2.820 56 E HA -0.064 4.286 4.350 0.000 0.000 0.251 56 E C 0.480 177.086 176.600 0.010 0.000 0.944 56 E CA 0.394 56.796 56.400 0.003 0.000 0.955 56 E CB 0.178 29.893 29.700 0.025 0.000 0.904 56 E HN 0.242 nan 8.360 nan 0.000 0.513 57 S N 2.519 118.224 115.700 0.009 0.000 2.817 57 S HA 0.323 4.793 4.470 0.000 0.000 0.262 57 S C 1.300 175.937 174.600 0.061 0.000 1.051 57 S CA -0.011 58.214 58.200 0.041 0.000 1.185 57 S CB 0.510 63.742 63.200 0.053 0.000 1.152 57 S HN 0.452 nan 8.310 nan 0.000 0.653 58 A N 1.410 124.263 122.820 0.055 0.000 1.970 58 A HA 0.754 5.074 4.320 0.000 0.000 0.216 58 A C 1.162 178.828 177.584 0.137 0.000 1.170 58 A CA 0.916 53.035 52.037 0.136 0.000 0.645 58 A CB -0.420 18.666 19.000 0.144 0.000 0.816 58 A HN 0.997 nan 8.150 nan 0.000 0.447 59 A N -0.160 122.703 122.820 0.072 0.000 2.401 59 A HA 0.616 4.936 4.320 0.000 0.000 0.310 59 A C 0.414 178.006 177.584 0.013 0.000 1.075 59 A CA 0.095 52.152 52.037 0.034 0.000 0.746 59 A CB 0.690 19.707 19.000 0.030 0.000 1.277 59 A HN 0.926 nan 8.150 nan 0.000 0.425 60 S N 1.284 116.980 115.700 -0.007 0.000 2.572 60 S HA 0.088 4.558 4.470 0.000 0.000 0.267 60 S C 1.066 175.646 174.600 -0.033 0.000 1.361 60 S CA 0.335 58.516 58.200 -0.031 0.000 1.009 60 S CB 0.297 63.472 63.200 -0.041 0.000 0.888 60 S HN 0.729 nan 8.310 nan 0.000 0.553 61 R N 1.317 121.790 120.500 -0.044 0.000 2.083 61 R HA -0.129 4.211 4.340 0.000 0.000 0.237 61 R C 2.712 178.985 176.300 -0.045 0.000 1.137 61 R CA 1.647 57.721 56.100 -0.043 0.000 0.951 61 R CB -1.149 29.123 30.300 -0.046 0.000 0.851 61 R HN 0.838 nan 8.270 nan 0.000 0.434 62 A N 1.030 123.823 122.820 -0.045 0.000 1.883 62 A HA -0.256 4.064 4.320 0.000 0.000 0.217 62 A C 2.369 179.928 177.584 -0.041 0.000 1.186 62 A CA 2.280 54.292 52.037 -0.042 0.000 0.624 62 A CB -1.048 17.929 19.000 -0.039 0.000 0.822 62 A HN 0.521 nan 8.150 nan 0.000 0.444 63 E N -0.497 119.681 120.200 -0.037 0.000 2.072 63 E HA -0.071 4.279 4.350 0.000 0.000 0.191 63 E C 1.986 178.563 176.600 -0.039 0.000 0.985 63 E CA 1.504 57.885 56.400 -0.032 0.000 0.801 63 E CB -0.902 28.783 29.700 -0.025 0.000 0.750 63 E HN 0.629 nan 8.360 nan 0.000 0.452 64 L N 0.398 121.594 121.223 -0.044 0.000 1.994 64 L HA -0.013 4.327 4.340 0.000 0.000 0.208 64 L C 2.907 179.708 176.870 -0.115 0.000 1.071 64 L CA 2.560 57.355 54.840 -0.075 0.000 0.745 64 L CB -0.600 41.422 42.059 -0.061 0.000 0.892 64 L HN 0.320 nan 8.230 nan 0.000 0.431 65 V N -0.549 119.313 119.914 -0.087 0.000 2.407 65 V HA -0.146 3.974 4.120 0.000 0.000 0.248 65 V C 2.421 178.467 176.094 -0.081 0.000 1.055 65 V CA 2.512 64.760 62.300 -0.087 0.000 1.049 65 V CB -1.789 29.996 31.823 -0.064 0.000 0.662 65 V HN 0.527 nan 8.190 nan 0.000 0.455 66 G N -0.916 107.846 108.800 -0.064 0.000 2.446 66 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 66 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 66 G C 1.632 176.495 174.900 -0.060 0.000 1.168 66 G CA 2.468 47.536 45.100 -0.052 0.000 0.771 66 G HN 0.950 nan 8.290 nan 0.000 0.551 67 Q N 0.356 120.112 119.800 -0.075 0.000 2.084 67 Q HA 0.240 4.580 4.340 0.000 0.000 0.202 67 Q C 1.848 177.772 176.000 -0.127 0.000 0.978 67 Q CA 1.135 56.892 55.803 -0.078 0.000 0.844 67 Q CB -0.621 28.075 28.738 -0.070 0.000 0.898 67 Q HN 0.548 nan 8.270 nan 0.000 0.426 82 A N 3.783 126.677 122.820 0.123 0.000 2.479 82 A HA 0.959 5.279 4.320 0.000 0.000 0.296 82 A C -2.427 175.368 177.584 0.352 0.000 1.121 82 A CA -1.855 50.355 52.037 0.288 0.000 0.743 82 A CB 1.471 20.529 19.000 0.098 0.000 1.323 82 A HN 0.478 nan 8.150 nan 0.000 0.415 83 P HA 0.044 nan 4.420 nan 0.000 0.221 83 P C 1.611 178.936 177.300 0.041 0.000 1.155 83 P CA 1.781 64.899 63.100 0.030 0.000 0.812 83 P CB 0.149 31.748 31.700 -0.168 0.000 0.801 84 A N 0.988 123.804 122.820 -0.006 0.000 1.884 84 A HA -0.170 4.150 4.320 0.000 0.000 0.219 84 A C -0.044 177.420 177.584 -0.199 0.000 1.197 84 A CA 2.380 54.324 52.037 -0.156 0.000 0.637 84 A CB -2.384 16.409 19.000 -0.345 0.000 0.827 84 A HN 0.205 nan 8.150 nan 0.000 0.450 85 P HA -0.084 nan 4.420 nan 0.000 0.217 85 P C 1.662 178.952 177.300 -0.018 0.000 1.150 85 P CA 1.871 64.915 63.100 -0.093 0.000 0.832 85 P CB -0.146 31.517 31.700 -0.061 0.000 0.787 86 A N -0.059 122.789 122.820 0.046 0.000 1.930 86 A HA -0.054 4.266 4.320 0.000 0.000 0.217 86 A C 2.306 179.932 177.584 0.069 0.000 1.175 86 A CA 1.900 53.987 52.037 0.082 0.000 0.627 86 A CB -1.527 17.584 19.000 0.184 0.000 0.815 86 A HN 0.188 nan 8.150 nan 0.000 0.443 87 A N -0.829 122.034 122.820 0.073 0.000 1.877 87 A HA -0.183 4.137 4.320 0.000 0.000 0.216 87 A C 2.308 179.965 177.584 0.121 0.000 1.186 87 A CA 1.642 53.748 52.037 0.115 0.000 0.620 87 A CB -1.379 17.743 19.000 0.204 0.000 0.822 87 A HN 0.579 nan 8.150 nan 0.000 0.443 88 C N -0.958 118.390 119.300 0.080 0.000 2.401 88 C HA -0.181 4.279 4.460 0.000 0.000 0.276 88 C C 2.892 177.914 174.990 0.053 0.000 1.233 88 C CA 1.477 60.536 59.018 0.068 0.000 1.753 88 C CB -1.339 26.377 27.740 -0.039 0.000 2.029 88 C HN 0.788 nan 8.230 nan 0.000 0.478 89 Q N 0.190 120.010 119.800 0.034 0.000 2.061 89 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 89 Q C 2.098 178.122 176.000 0.040 0.000 0.984 89 Q CA 1.723 57.545 55.803 0.031 0.000 0.846 89 Q CB -0.177 28.576 28.738 0.025 0.000 0.902 89 Q HN 0.669 nan 8.270 nan 0.000 0.421 90 I N 0.539 121.139 120.570 0.051 0.000 2.315 90 I HA -0.291 3.879 4.170 0.000 0.000 0.248 90 I C 2.187 178.334 176.117 0.051 0.000 1.117 90 I CA 0.792 62.121 61.300 0.049 0.000 1.404 90 I CB -0.230 37.802 38.000 0.053 0.000 1.071 90 I HN 0.312 nan 8.210 nan 0.000 0.419 91 L N 1.081 122.343 121.223 0.066 0.000 1.994 91 L HA -0.256 4.084 4.340 0.000 0.000 0.208 91 L C 3.185 180.085 176.870 0.049 0.000 1.071 91 L CA 2.051 56.929 54.840 0.064 0.000 0.745 91 L CB -1.197 40.918 42.059 0.093 0.000 0.892 91 L HN 0.209 nan 8.230 nan 0.000 0.431 92 K N 0.548 120.977 120.400 0.048 0.000 2.032 92 K HA -0.228 4.092 4.320 0.000 0.000 0.209 92 K C 2.190 178.807 176.600 0.028 0.000 1.048 92 K CA 2.106 58.414 56.287 0.035 0.000 0.927 92 K CB -1.762 30.756 32.500 0.030 0.000 0.712 92 K HN 0.517 nan 8.250 nan 0.000 0.441 93 E N 1.025 121.241 120.200 0.028 0.000 2.204 93 E HA -0.141 4.209 4.350 0.000 0.000 0.195 93 E C 2.084 178.697 176.600 0.022 0.000 0.990 93 E CA 1.341 57.755 56.400 0.023 0.000 0.821 93 E CB -0.327 29.387 29.700 0.024 0.000 0.750 93 E HN 0.685 nan 8.360 nan 0.000 0.477 94 R N -1.685 118.830 120.500 0.025 0.000 2.432 94 R HA 0.307 4.648 4.340 0.000 0.000 0.260 94 R C 1.162 177.475 176.300 0.020 0.000 0.935 94 R CA 0.333 56.446 56.100 0.022 0.000 1.080 94 R CB 0.677 30.991 30.300 0.024 0.000 1.155 94 R HN 0.473 nan 8.270 nan 0.000 0.531 95 G N 2.057 110.869 108.800 0.022 0.000 2.221 95 G HA2 -0.271 3.689 3.960 0.000 0.000 0.265 95 G HA3 -0.271 3.689 3.960 0.000 0.000 0.265 95 G C -0.031 174.882 174.900 0.021 0.000 1.041 95 G CA 0.072 45.184 45.100 0.020 0.000 0.807 95 G HN 0.177 nan 8.290 nan 0.000 0.502 96 L N -0.501 120.738 121.223 0.027 0.000 2.312 96 L HA 0.601 4.941 4.340 0.000 0.000 0.281 96 L C 0.921 177.808 176.870 0.029 0.000 1.070 96 L CA -0.717 54.139 54.840 0.027 0.000 0.805 96 L CB 1.212 43.289 42.059 0.031 0.000 1.174 96 L HN 0.145 nan 8.230 nan 0.000 0.434 97 R N 4.090 124.603 120.500 0.023 0.000 2.360 97 R HA 0.411 4.751 4.340 0.000 0.000 0.318 97 R C -2.573 173.735 176.300 0.012 0.000 0.950 97 R CA -1.597 54.514 56.100 0.018 0.000 0.837 97 R CB 1.654 31.964 30.300 0.017 0.000 1.165 97 R HN 0.315 nan 8.270 nan 0.000 0.458 98 P HA 0.051 nan 4.420 nan 0.000 0.292 98 P C -1.425 175.853 177.300 -0.037 0.000 1.283 98 P CA -0.624 62.455 63.100 -0.035 0.000 0.835 98 P CB 0.832 32.458 31.700 -0.124 0.000 1.017 99 Y N 3.842 124.091 120.300 -0.085 0.000 2.436 99 Y HA 0.287 4.837 4.550 -0.000 0.000 0.343 99 Y C -0.423 175.403 175.900 -0.124 0.000 1.008 99 Y CA -0.101 57.948 58.100 -0.085 0.000 1.241 99 Y CB 0.151 38.580 38.460 -0.053 0.000 1.153 99 Y HN 0.184 nan 8.280 nan 0.000 0.521 100 L N 8.348 129.202 121.223 -0.615 0.000 2.259 100 L HA 0.238 4.578 4.340 0.000 0.000 0.288 100 L C -0.799 175.814 176.870 -0.428 0.000 1.051 100 L CA -0.713 53.838 54.840 -0.481 0.000 0.824 100 L CB 0.816 42.565 42.059 -0.517 0.000 1.206 100 L HN 0.580 nan 8.230 nan 0.000 0.429 101 L N 7.420 128.554 121.223 -0.149 0.000 2.352 101 L HA 0.555 4.895 4.340 0.000 0.000 0.272 101 L C -0.265 176.507 176.870 -0.163 0.000 1.109 101 L CA -0.013 54.801 54.840 -0.043 0.000 0.952 101 L CB -0.053 42.121 42.059 0.193 0.000 1.314 101 L HN 0.483 nan 8.230 nan 0.000 0.427 102 I N -1.417 119.024 120.570 -0.214 0.000 3.195 102 I HA 0.516 4.686 4.170 0.000 0.000 0.313 102 I C -0.852 175.199 176.117 -0.111 0.000 1.237 102 I CA -1.113 60.084 61.300 -0.172 0.000 0.963 102 I CB 1.600 39.544 38.000 -0.094 0.000 1.278 102 I HN 0.153 nan 8.210 nan 0.000 0.460 103 H N 1.699 120.663 119.070 -0.177 0.000 2.615 103 H HA 0.342 4.898 4.556 -0.000 0.000 0.363 103 H C 0.936 176.221 175.328 -0.072 0.000 1.148 103 H CA 0.528 56.501 56.048 -0.125 0.000 1.401 103 H CB 1.687 31.394 29.762 -0.092 0.000 1.461 103 H HN 0.827 nan 8.280 nan 0.000 0.588 104 D N 1.865 122.184 120.400 -0.135 0.000 2.178 104 D HA -0.110 4.530 4.640 0.000 0.000 0.202 104 D C 2.098 178.334 176.300 -0.106 0.000 0.974 104 D CA 1.166 55.095 54.000 -0.119 0.000 0.841 104 D CB -0.739 39.978 40.800 -0.140 0.000 0.953 104 D HN 0.672 nan 8.370 nan 0.000 0.478 105 G N -0.505 108.191 108.800 -0.174 0.000 2.470 105 G HA2 0.043 4.003 3.960 0.000 0.000 0.220 105 G HA3 0.043 4.003 3.960 0.000 0.000 0.220 105 G C 1.621 176.507 174.900 -0.023 0.000 1.121 105 G CA 1.105 46.144 45.100 -0.102 0.000 0.766 105 G HN 0.601 nan 8.290 nan 0.000 0.553 106 V N -0.437 119.491 119.914 0.024 0.000 3.621 106 V HA 0.283 4.403 4.120 0.000 0.000 0.285 106 V C 2.436 178.606 176.094 0.128 0.000 1.346 106 V CA 0.391 62.731 62.300 0.068 0.000 1.104 106 V CB -0.142 31.753 31.823 0.120 0.000 0.913 106 V HN 0.356 nan 8.190 nan 0.000 0.432 107 R N 0.892 121.452 120.500 0.100 0.000 2.105 107 R HA -0.168 4.172 4.340 0.000 0.000 0.239 107 R C 2.556 178.932 176.300 0.126 0.000 1.135 107 R CA 1.960 58.140 56.100 0.134 0.000 0.967 107 R CB -0.307 30.014 30.300 0.034 0.000 0.861 107 R HN 0.725 nan 8.270 nan 0.000 0.442 108 S N -0.214 115.512 115.700 0.044 0.000 2.402 108 S HA -0.234 4.236 4.470 0.000 0.000 0.233 108 S C 2.061 176.642 174.600 -0.032 0.000 1.030 108 S CA 1.648 59.852 58.200 0.005 0.000 1.003 108 S CB -0.520 62.669 63.200 -0.018 0.000 0.813 108 S HN 0.600 nan 8.310 nan 0.000 0.477 109 E N 0.298 120.444 120.200 -0.090 0.000 2.338 109 E HA 0.100 4.450 4.350 0.000 0.000 0.197 109 E C 1.259 177.580 176.600 -0.466 0.000 1.007 109 E CA 1.042 57.263 56.400 -0.299 0.000 0.849 109 E CB -0.976 28.452 29.700 -0.454 0.000 0.774 109 E HN 0.918 nan 8.360 nan 0.000 0.506 110 F N 0.366 120.303 119.950 -0.023 0.000 2.698 110 F HA 0.269 4.796 4.527 0.000 0.000 0.304 110 F C 0.355 176.141 175.800 -0.024 0.000 1.108 110 F CA -1.091 56.896 58.000 -0.023 0.000 1.263 110 F CB 0.657 39.639 39.000 -0.031 0.000 1.013 110 F HN -0.089 nan 8.300 nan 0.000 0.532 118 P HA 0.221 nan 4.420 nan 0.000 0.267 118 P C -0.343 176.971 177.300 0.023 0.000 1.205 118 P CA 0.322 63.447 63.100 0.042 0.000 0.765 118 P CB 0.884 32.642 31.700 0.097 0.000 0.828 119 N N 1.566 120.277 118.700 0.018 0.000 2.234 119 N HA 0.123 4.863 4.740 0.000 0.000 0.227 119 N C -0.066 175.450 175.510 0.010 0.000 1.151 119 N CA -0.512 52.542 53.050 0.008 0.000 0.865 119 N CB -0.786 37.704 38.487 0.006 0.000 1.066 119 N HN 0.543 nan 8.380 nan 0.000 0.515 120 C N -2.993 116.320 119.300 0.021 0.000 3.284 120 C HA 0.806 5.266 4.460 0.000 0.000 0.348 120 C C -1.112 173.907 174.990 0.050 0.000 1.448 120 C CA -0.927 58.106 59.018 0.025 0.000 1.223 120 C CB 1.051 28.806 27.740 0.025 0.000 1.588 120 C HN -0.090 nan 8.230 nan 0.000 0.451 121 V N 1.143 121.090 119.914 0.055 0.000 2.604 121 V HA 0.698 4.818 4.120 0.000 0.000 0.305 121 V C -0.455 175.674 176.094 0.059 0.000 1.043 121 V CA -0.371 61.987 62.300 0.097 0.000 0.888 121 V CB 1.776 33.664 31.823 0.108 0.000 0.995 121 V HN 0.848 nan 8.190 nan 0.000 0.429 122 V N 6.040 125.965 119.914 0.018 0.000 2.384 122 V HA 0.512 4.632 4.120 0.000 0.000 0.287 122 V C -0.242 175.851 176.094 -0.001 0.000 1.020 122 V CA -0.418 61.867 62.300 -0.026 0.000 0.850 122 V CB 1.635 33.364 31.823 -0.157 0.000 0.987 122 V HN 0.733 nan 8.190 nan 0.000 0.436 123 I N 4.629 125.238 120.570 0.066 0.000 2.441 123 I HA 0.857 5.027 4.170 0.000 0.000 0.295 123 I C 0.084 176.272 176.117 0.118 0.000 0.994 123 I CA -0.142 61.234 61.300 0.127 0.000 1.144 123 I CB 1.555 39.683 38.000 0.214 0.000 1.314 123 I HN 0.735 nan 8.210 nan 0.000 0.445 124 A N 4.661 127.537 122.820 0.094 0.000 2.486 124 A HA 0.405 4.725 4.320 0.000 0.000 0.277 124 A C -1.188 176.445 177.584 0.081 0.000 1.282 124 A CA -0.572 51.513 52.037 0.079 0.000 0.784 124 A CB 0.963 19.994 19.000 0.051 0.000 1.350 124 A HN 0.659 nan 8.150 nan 0.000 0.454 125 D N 0.481 120.917 120.400 0.060 0.000 2.441 125 D HA 0.431 5.071 4.640 0.000 0.000 0.243 125 D C 0.837 177.031 176.300 -0.177 0.000 1.257 125 D CA 0.678 54.717 54.000 0.066 0.000 1.027 125 D CB 0.411 41.255 40.800 0.074 0.000 1.084 125 D HN 0.558 nan 8.370 nan 0.000 0.514 126 A N 3.017 125.508 122.820 -0.550 0.000 2.095 126 A HA 0.473 4.793 4.320 0.000 0.000 0.212 126 A C 1.737 178.810 177.584 -0.852 0.000 1.162 126 A CA 0.796 52.294 52.037 -0.898 0.000 0.753 126 A CB -0.469 17.549 19.000 -1.636 0.000 0.840 126 A HN 0.778 nan 8.150 nan 0.000 0.468 127 G N 0.255 108.746 108.800 -0.515 0.000 2.660 127 G HA2 -0.405 3.555 3.960 0.000 0.000 0.321 127 G HA3 -0.405 3.555 3.960 0.000 0.000 0.321 127 G C 0.831 175.617 174.900 -0.190 0.000 1.246 127 G CA 0.581 45.523 45.100 -0.263 0.000 1.000 127 G HN 0.332 nan 8.290 nan 0.000 0.550 128 E N 0.726 120.840 120.200 -0.143 0.000 2.209 128 E HA -0.066 4.284 4.350 0.000 0.000 0.196 128 E C 2.783 179.369 176.600 -0.023 0.000 0.993 128 E CA 1.325 57.718 56.400 -0.012 0.000 0.819 128 E CB -0.431 29.308 29.700 0.065 0.000 0.745 128 E HN 0.373 nan 8.360 nan 0.000 0.477 129 S N 0.432 116.063 115.700 -0.115 0.000 2.555 129 S HA -0.014 4.456 4.470 0.000 0.000 0.230 129 S C 0.532 175.034 174.600 -0.164 0.000 0.978 129 S CA -0.030 58.099 58.200 -0.118 0.000 0.934 129 S CB -0.210 62.915 63.200 -0.126 0.000 0.766 129 S HN 0.118 nan 8.310 nan 0.000 0.533 130 F N 3.728 123.577 119.950 -0.168 0.000 2.727 130 F HA 0.163 4.690 4.527 -0.000 0.000 0.349 130 F C 1.347 177.112 175.800 -0.058 0.000 1.172 130 F CA -1.207 56.645 58.000 -0.247 0.000 1.355 130 F CB -1.416 37.133 39.000 -0.752 0.000 1.546 130 F HN 0.037 nan 8.300 nan 0.000 0.596 131 S N -1.301 114.494 115.700 0.158 0.000 2.589 131 S HA -0.044 4.426 4.470 0.000 0.000 0.265 131 S C 1.164 175.895 174.600 0.219 0.000 1.342 131 S CA -0.520 57.785 58.200 0.174 0.000 1.005 131 S CB 0.540 63.818 63.200 0.130 0.000 0.909 131 S HN 0.468 nan 8.310 nan 0.000 0.555 132 Y N 1.117 121.482 120.300 0.109 0.000 2.200 132 Y HA -0.156 4.394 4.550 0.000 0.000 0.290 132 Y C 2.829 178.786 175.900 0.095 0.000 1.137 132 Y CA 2.194 60.351 58.100 0.096 0.000 1.163 132 Y CB -0.576 37.923 38.460 0.066 0.000 0.988 132 Y HN 0.929 nan 8.280 nan 0.000 0.518 133 Q N 0.182 120.070 119.800 0.147 0.000 2.077 133 Q HA -0.269 4.071 4.340 0.000 0.000 0.206 133 Q C 1.763 177.781 176.000 0.029 0.000 0.989 133 Q CA 2.217 58.058 55.803 0.063 0.000 0.853 133 Q CB -0.257 28.548 28.738 0.111 0.000 0.907 133 Q HN 0.459 nan 8.270 nan 0.000 0.418 134 N N -0.352 118.398 118.700 0.084 0.000 2.142 134 N HA -0.102 4.638 4.740 0.000 0.000 0.186 134 N C 1.707 177.293 175.510 0.127 0.000 1.023 134 N CA 1.318 54.452 53.050 0.139 0.000 0.852 134 N CB -0.211 38.358 38.487 0.137 0.000 0.998 134 N HN 0.330 nan 8.380 nan 0.000 0.424 135 M N 0.578 120.231 119.600 0.090 0.000 2.117 135 M HA -0.090 4.390 4.480 0.000 0.000 0.262 135 M C 1.680 177.949 176.300 -0.052 0.000 1.065 135 M CA 1.118 56.460 55.300 0.069 0.000 1.114 135 M CB -1.144 31.507 32.600 0.084 0.000 1.361 135 M HN 0.106 nan 8.290 nan 0.000 0.408 136 N N 0.884 119.448 118.700 -0.226 0.000 2.166 136 N HA -0.138 4.602 4.740 0.000 0.000 0.186 136 N C 1.296 176.770 175.510 -0.061 0.000 1.019 136 N CA 1.265 54.192 53.050 -0.205 0.000 0.856 136 N CB -0.083 38.134 38.487 -0.450 0.000 0.993 136 N HN 0.241 nan 8.380 nan 0.000 0.426 137 N N 0.266 118.898 118.700 -0.114 0.000 2.120 137 N HA -0.069 4.671 4.740 0.000 0.000 0.188 137 N C 1.529 176.736 175.510 -0.504 0.000 1.024 137 N CA 1.221 54.140 53.050 -0.219 0.000 0.852 137 N CB -0.663 37.753 38.487 -0.120 0.000 1.003 137 N HN 0.327 nan 8.380 nan 0.000 0.424 138 A N 0.812 123.320 122.820 -0.521 0.000 1.883 138 A HA -0.161 4.159 4.320 0.000 0.000 0.217 138 A C 2.126 179.588 177.584 -0.204 0.000 1.186 138 A CA 1.154 52.879 52.037 -0.521 0.000 0.624 138 A CB -1.069 17.880 19.000 -0.084 0.000 0.822 138 A HN 0.294 nan 8.150 nan 0.000 0.444 139 F N 0.857 120.684 119.950 -0.205 0.000 2.091 139 F HA -0.252 4.276 4.527 0.000 0.000 0.299 139 F C 2.434 178.145 175.800 -0.148 0.000 1.103 139 F CA 2.386 60.300 58.000 -0.144 0.000 1.228 139 F CB -0.576 38.347 39.000 -0.128 0.000 0.984 139 F HN 0.350 nan 8.300 nan 0.000 0.477 140 Q N -0.454 119.143 119.800 -0.338 0.000 2.167 140 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 140 Q C 2.369 178.167 176.000 -0.336 0.000 0.970 140 Q CA 1.519 57.070 55.803 -0.420 0.000 0.855 140 Q CB -0.336 28.270 28.738 -0.221 0.000 0.911 140 Q HN 0.366 nan 8.270 nan 0.000 0.438 141 V N 1.259 120.989 119.914 -0.308 0.000 2.255 141 V HA -0.288 3.832 4.120 0.000 0.000 0.247 141 V C 2.191 178.165 176.094 -0.201 0.000 1.051 141 V CA 1.697 63.853 62.300 -0.240 0.000 1.018 141 V CB -0.487 31.172 31.823 -0.273 0.000 0.641 141 V HN 0.348 nan 8.190 nan 0.000 0.445 142 L N -1.091 120.007 121.223 -0.209 0.000 2.083 142 L HA -0.181 4.159 4.340 0.000 0.000 0.209 142 L C 2.409 179.162 176.870 -0.195 0.000 1.083 142 L CA 1.196 55.945 54.840 -0.152 0.000 0.752 142 L CB -0.446 41.561 42.059 -0.087 0.000 0.899 142 L HN 0.300 nan 8.230 nan 0.000 0.433 143 M N -0.987 118.411 119.600 -0.336 0.000 2.619 143 M HA -0.054 4.426 4.480 0.000 0.000 0.251 143 M C 1.438 177.605 176.300 -0.221 0.000 1.106 143 M CA 1.063 56.160 55.300 -0.338 0.000 1.086 143 M CB -0.584 31.661 32.600 -0.591 0.000 1.465 143 M HN 0.151 nan 8.290 nan 0.000 0.506 144 E N -0.003 120.086 120.200 -0.185 0.000 2.476 144 E HA 0.270 4.620 4.350 0.000 0.000 0.199 144 E C 0.475 177.022 176.600 -0.089 0.000 1.021 144 E CA 0.028 56.353 56.400 -0.125 0.000 0.907 144 E CB 0.476 30.106 29.700 -0.117 0.000 0.974 144 E HN 0.404 nan 8.360 nan 0.000 0.489 145 L N 1.725 122.896 121.223 -0.086 0.000 2.416 145 L HA 0.076 4.416 4.340 0.000 0.000 0.272 145 L C 1.893 178.735 176.870 -0.046 0.000 1.161 145 L CA 0.016 54.822 54.840 -0.057 0.000 0.845 145 L CB 0.808 42.837 42.059 -0.049 0.000 1.119 145 L HN 0.006 nan 8.230 nan 0.000 0.464 146 E N 2.590 122.770 120.200 -0.034 0.000 2.049 146 E HA -0.215 4.135 4.350 0.000 0.000 0.198 146 E C 0.649 177.236 176.600 -0.022 0.000 1.007 146 E CA 1.993 58.378 56.400 -0.026 0.000 0.809 146 E CB 0.215 29.904 29.700 -0.019 0.000 0.749 146 E HN 0.575 nan 8.360 nan 0.000 0.450 147 K N 1.836 122.225 120.400 -0.018 0.000 2.478 147 K HA 0.305 4.625 4.320 0.000 0.000 0.236 147 K C -2.729 173.864 176.600 -0.012 0.000 1.021 147 K CA -1.671 54.609 56.287 -0.012 0.000 1.010 147 K CB 0.958 33.455 32.500 -0.005 0.000 1.331 147 K HN 0.070 nan 8.250 nan 0.000 0.470 148 P HA 0.383 nan 4.420 nan 0.000 0.282 148 P C -0.652 176.649 177.300 0.001 0.000 1.262 148 P CA -0.373 62.718 63.100 -0.015 0.000 0.773 148 P CB 1.318 33.004 31.700 -0.024 0.000 0.879 149 V N 4.912 124.830 119.914 0.007 0.000 2.531 149 V HA 0.353 4.473 4.120 0.000 0.000 0.301 149 V C -0.265 175.844 176.094 0.026 0.000 1.034 149 V CA -0.703 61.607 62.300 0.017 0.000 0.865 149 V CB 1.880 33.714 31.823 0.018 0.000 0.995 149 V HN 0.391 nan 8.190 nan 0.000 0.424 150 L N 6.834 128.077 121.223 0.034 0.000 2.319 150 L HA 0.683 5.023 4.340 0.000 0.000 0.281 150 L C -0.786 176.111 176.870 0.045 0.000 1.005 150 L CA 0.106 54.974 54.840 0.046 0.000 0.828 150 L CB 1.257 43.349 42.059 0.055 0.000 1.227 150 L HN 0.562 nan 8.230 nan 0.000 0.415 151 I N 3.753 124.351 120.570 0.046 0.000 2.354 151 I HA 0.416 4.586 4.170 0.000 0.000 0.292 151 I C -0.086 176.061 176.117 0.050 0.000 0.989 151 I CA -0.271 61.055 61.300 0.043 0.000 1.188 151 I CB 1.869 39.897 38.000 0.046 0.000 1.342 151 I HN 0.633 nan 8.210 nan 0.000 0.457 152 S N 6.913 122.638 115.700 0.041 0.000 2.473 152 S HA 0.572 5.042 4.470 0.000 0.000 0.307 152 S C -0.478 174.132 174.600 0.016 0.000 1.094 152 S CA -0.705 57.524 58.200 0.048 0.000 1.070 152 S CB 0.807 64.037 63.200 0.049 0.000 1.019 152 S HN 0.448 nan 8.310 nan 0.000 0.480 153 L N 5.252 126.493 121.223 0.028 0.000 2.356 153 L HA 0.501 4.841 4.340 0.000 0.000 0.282 153 L C 1.086 177.927 176.870 -0.047 0.000 1.132 153 L CA -0.143 54.686 54.840 -0.019 0.000 0.923 153 L CB -0.693 41.386 42.059 0.034 0.000 1.278 153 L HN 1.039 nan 8.230 nan 0.000 0.436 154 G N 3.112 111.843 108.800 -0.115 0.000 2.829 154 G HA2 -0.244 3.716 3.960 0.000 0.000 0.628 154 G HA3 -0.244 3.716 3.960 0.000 0.000 0.628 154 G C -0.036 174.848 174.900 -0.027 0.000 1.412 154 G CA 0.028 45.068 45.100 -0.100 0.000 0.864 154 G HN 0.870 nan 8.290 nan 0.000 0.544 155 K N -0.429 119.960 120.400 -0.019 0.000 2.734 155 K HA 0.525 4.845 4.320 0.000 0.000 0.200 155 K C 0.813 177.418 176.600 0.009 0.000 1.120 155 K CA 0.096 56.389 56.287 0.009 0.000 1.067 155 K CB 0.684 33.185 32.500 0.002 0.000 0.771 155 K HN 1.382 nan 8.250 nan 0.000 0.481 156 G N 1.290 110.100 108.800 0.017 0.000 2.484 156 G HA2 -0.015 3.945 3.960 0.000 0.000 0.235 156 G HA3 -0.015 3.945 3.960 0.000 0.000 0.235 156 G C 0.295 175.195 174.900 -0.001 0.000 1.282 156 G CA -0.467 44.632 45.100 -0.001 0.000 0.857 156 G HN 0.288 nan 8.290 nan 0.000 0.571 157 R N 0.838 121.273 120.500 -0.109 0.000 2.062 157 R HA 0.065 4.405 4.340 0.000 0.000 0.226 157 R C 0.139 176.468 176.300 0.048 0.000 1.125 157 R CA 1.332 57.387 56.100 -0.075 0.000 0.966 157 R CB -0.087 30.102 30.300 -0.185 0.000 0.861 157 R HN 0.773 nan 8.270 nan 0.000 0.433 158 Y N -2.584 117.747 120.300 0.053 0.000 2.689 158 Y HA 0.484 5.034 4.550 0.000 0.000 0.333 158 Y C -1.155 174.795 175.900 0.083 0.000 1.208 158 Y CA -2.389 55.701 58.100 -0.017 0.000 1.055 158 Y CB 0.655 39.069 38.460 -0.077 0.000 1.304 158 Y HN 0.037 nan 8.280 nan 0.000 0.455 159 Y N -0.592 119.886 120.300 0.297 0.000 2.615 159 Y HA 0.958 5.508 4.550 -0.000 0.000 0.341 159 Y C -0.888 175.114 175.900 0.170 0.000 1.089 159 Y CA -2.117 56.103 58.100 0.200 0.000 1.049 159 Y CB 1.160 39.679 38.460 0.099 0.000 1.296 159 Y HN 0.970 nan 8.280 nan 0.000 0.470 160 A N 1.410 124.413 122.820 0.305 0.000 2.366 160 A HA 0.844 5.165 4.320 0.000 0.000 0.272 160 A C -0.230 177.461 177.584 0.179 0.000 1.135 160 A CA 0.272 52.408 52.037 0.165 0.000 0.804 160 A CB -0.275 18.808 19.000 0.137 0.000 1.064 160 A HN 1.465 nan 8.150 nan 0.000 0.499 165 L N 1.136 122.296 121.223 -0.104 0.000 2.397 165 L HA 0.532 4.872 4.340 0.000 0.000 0.271 165 L C -0.028 176.729 176.870 -0.188 0.000 1.148 165 L CA -0.183 54.561 54.840 -0.161 0.000 0.825 165 L CB 0.934 42.818 42.059 -0.292 0.000 1.117 165 L HN 0.314 nan 8.230 nan 0.000 0.456 166 M N 4.105 123.532 119.600 -0.289 0.000 2.395 166 M HA 0.395 4.876 4.480 0.000 0.000 0.307 166 M C -0.547 175.549 176.300 -0.339 0.000 1.091 166 M CA -0.742 54.345 55.300 -0.355 0.000 0.919 166 M CB 1.901 34.165 32.600 -0.561 0.000 1.662 166 M HN 0.366 nan 8.290 nan 0.000 0.440 167 L N 2.522 123.680 121.223 -0.109 0.000 2.513 167 L HA 0.001 4.341 4.340 0.000 0.000 0.272 167 L C 0.686 177.625 176.870 0.115 0.000 1.187 167 L CA 0.418 55.287 54.840 0.049 0.000 0.895 167 L CB -0.088 42.072 42.059 0.167 0.000 1.147 167 L HN 0.616 nan 8.230 nan 0.000 0.483 168 D N 1.616 122.134 120.400 0.197 0.000 2.539 168 D HA 0.084 4.724 4.640 0.000 0.000 0.280 168 D C 0.783 177.308 176.300 0.376 0.000 1.208 168 D CA -0.500 53.719 54.000 0.366 0.000 1.088 168 D CB 1.359 42.371 40.800 0.352 0.000 1.149 168 D HN 0.159 nan 8.370 nan 0.000 0.596 169 V N 0.548 120.668 119.914 0.343 0.000 2.490 169 V HA -0.044 4.076 4.120 0.000 0.000 0.250 169 V C 1.982 178.207 176.094 0.218 0.000 1.061 169 V CA 2.720 65.224 62.300 0.340 0.000 1.064 169 V CB -0.719 31.254 31.823 0.250 0.000 0.670 169 V HN 0.654 nan 8.190 nan 0.000 0.461 170 G N 0.172 109.055 108.800 0.138 0.000 2.476 170 G HA2 -0.212 3.748 3.960 0.000 0.000 0.218 170 G HA3 -0.212 3.748 3.960 0.000 0.000 0.218 170 G C -0.160 174.744 174.900 0.007 0.000 1.164 170 G CA 1.167 46.303 45.100 0.060 0.000 0.768 170 G HN 0.550 nan 8.290 nan 0.000 0.560 171 P HA -0.090 nan 4.420 nan 0.000 0.215 171 P C 1.126 178.225 177.300 -0.335 0.000 1.153 171 P CA 0.940 63.921 63.100 -0.199 0.000 0.853 171 P CB -0.132 31.401 31.700 -0.277 0.000 0.788 172 Y N -1.614 118.526 120.300 -0.266 0.000 2.314 172 Y HA -0.070 4.480 4.550 -0.000 0.000 0.293 172 Y C 2.689 178.497 175.900 -0.154 0.000 1.129 172 Y CA 0.975 58.849 58.100 -0.377 0.000 1.201 172 Y CB -0.894 36.946 38.460 -1.032 0.000 0.999 172 Y HN -0.111 nan 8.280 nan 0.000 0.541 173 M N 0.215 119.854 119.600 0.064 0.000 2.080 173 M HA -0.272 4.208 4.480 0.000 0.000 0.260 173 M C 1.923 178.243 176.300 0.033 0.000 1.068 173 M CA 1.851 57.193 55.300 0.070 0.000 1.109 173 M CB -0.038 32.605 32.600 0.071 0.000 1.342 173 M HN 0.034 nan 8.290 nan 0.000 0.405 174 K N 0.586 120.981 120.400 -0.008 0.000 2.097 174 K HA -0.089 4.231 4.320 0.000 0.000 0.206 174 K C 2.042 178.643 176.600 0.001 0.000 1.049 174 K CA 1.491 57.770 56.287 -0.014 0.000 0.933 174 K CB -0.815 31.651 32.500 -0.056 0.000 0.717 174 K HN 0.521 nan 8.250 nan 0.000 0.442 175 A N 1.743 124.533 122.820 -0.049 0.000 1.865 175 A HA -0.153 4.168 4.320 0.000 0.000 0.217 175 A C 2.359 179.969 177.584 0.043 0.000 1.191 175 A CA 1.418 53.438 52.037 -0.027 0.000 0.623 175 A CB -0.759 18.173 19.000 -0.114 0.000 0.826 175 A HN 0.193 nan 8.150 nan 0.000 0.444 176 L N -0.815 120.439 121.223 0.051 0.000 2.046 176 L HA -0.205 4.135 4.340 0.000 0.000 0.208 176 L C 2.631 179.563 176.870 0.103 0.000 1.077 176 L CA 1.567 56.461 54.840 0.091 0.000 0.747 176 L CB -0.775 41.352 42.059 0.113 0.000 0.896 176 L HN 0.496 nan 8.230 nan 0.000 0.432 177 E N -0.463 119.793 120.200 0.093 0.000 2.070 177 E HA -0.297 4.053 4.350 0.000 0.000 0.197 177 E C 2.079 178.756 176.600 0.128 0.000 1.004 177 E CA 1.915 58.372 56.400 0.096 0.000 0.805 177 E CB -0.272 29.477 29.700 0.082 0.000 0.744 177 E HN 0.426 nan 8.360 nan 0.000 0.451 178 Y N 1.019 121.318 120.300 -0.002 0.000 2.163 178 Y HA -0.157 4.393 4.550 0.000 0.000 0.288 178 Y C 2.214 178.116 175.900 0.004 0.000 1.136 178 Y CA 1.249 59.343 58.100 -0.009 0.000 1.147 178 Y CB -0.562 37.876 38.460 -0.037 0.000 0.987 178 Y HN -0.012 nan 8.280 nan 0.000 0.509 179 A N -0.899 121.903 122.820 -0.031 0.000 1.883 179 A HA -0.234 4.086 4.320 0.000 0.000 0.217 179 A C 2.238 179.871 177.584 0.082 0.000 1.186 179 A CA 1.993 53.958 52.037 -0.120 0.000 0.624 179 A CB -1.481 17.382 19.000 -0.228 0.000 0.822 179 A HN 0.604 nan 8.150 nan 0.000 0.444 180 C N -1.629 117.757 119.300 0.143 0.000 2.673 180 C HA 0.459 4.919 4.460 0.000 0.000 0.264 180 C C 1.777 176.787 174.990 0.034 0.000 1.304 180 C CA -0.056 59.039 59.018 0.129 0.000 1.727 180 C CB -0.991 26.817 27.740 0.114 0.000 1.932 180 C HN 1.164 nan 8.230 nan 0.000 0.563 181 G N 2.149 110.953 108.800 0.006 0.000 2.298 181 G HA2 -0.224 3.736 3.960 0.000 0.000 0.287 181 G HA3 -0.224 3.736 3.960 0.000 0.000 0.287 181 G C -0.245 174.668 174.900 0.021 0.000 1.075 181 G CA 0.710 45.810 45.100 0.001 0.000 0.960 181 G HN 0.826 nan 8.290 nan 0.000 0.502 182 I N -4.345 116.247 120.570 0.037 0.000 3.174 182 I HA 0.866 5.036 4.170 0.000 0.000 0.313 182 I C -0.701 175.442 176.117 0.043 0.000 1.155 182 I CA -1.761 59.560 61.300 0.035 0.000 0.977 182 I CB 2.044 40.062 38.000 0.031 0.000 1.248 182 I HN -0.190 nan 8.210 nan 0.000 0.453 183 K N 2.625 123.047 120.400 0.037 0.000 2.206 183 K HA 0.665 4.985 4.320 0.000 0.000 0.264 183 K C -0.469 176.153 176.600 0.036 0.000 0.967 183 K CA -0.528 55.781 56.287 0.037 0.000 0.844 183 K CB 2.054 34.573 32.500 0.032 0.000 1.099 183 K HN 0.851 nan 8.250 nan 0.000 0.441 184 A N 3.020 125.863 122.820 0.038 0.000 2.407 184 A HA 0.150 4.470 4.320 0.000 0.000 0.248 184 A C -0.203 177.398 177.584 0.029 0.000 1.082 184 A CA -0.203 51.857 52.037 0.037 0.000 0.785 184 A CB 0.086 19.111 19.000 0.042 0.000 1.020 184 A HN 0.679 nan 8.150 nan 0.000 0.489 185 E N 0.831 121.048 120.200 0.027 0.000 2.194 185 E HA 0.380 4.730 4.350 0.000 0.000 0.284 185 E C -1.087 175.520 176.600 0.012 0.000 1.035 185 E CA -0.436 55.976 56.400 0.021 0.000 0.836 185 E CB 1.416 31.130 29.700 0.024 0.000 1.070 185 E HN 0.338 nan 8.360 nan 0.000 0.401 186 V N 4.610 124.523 119.914 -0.002 0.000 2.364 186 V HA 0.137 4.257 4.120 0.000 0.000 0.272 186 V C -0.084 175.971 176.094 -0.065 0.000 1.036 186 V CA -0.631 61.650 62.300 -0.031 0.000 0.880 186 V CB 1.170 32.972 31.823 -0.035 0.000 0.991 186 V HN 0.410 nan 8.190 nan 0.000 0.460 187 V N 5.079 124.938 119.914 -0.092 0.000 2.370 187 V HA 0.962 5.082 4.120 0.000 0.000 0.283 187 V C 0.660 176.528 176.094 -0.377 0.000 1.023 187 V CA 0.592 62.805 62.300 -0.145 0.000 0.857 187 V CB 0.702 32.492 31.823 -0.056 0.000 0.985 187 V HN 1.250 nan 8.190 nan 0.000 0.443 188 G N 4.786 113.142 108.800 -0.740 0.000 2.384 188 G HA2 -0.069 3.891 3.960 0.000 0.000 0.668 188 G HA3 -0.069 3.891 3.960 0.000 0.000 0.668 188 G C -0.820 173.528 174.900 -0.919 0.000 1.280 188 G CA -1.067 43.113 45.100 -1.534 0.000 0.992 188 G HN 0.643 nan 8.290 nan 0.000 0.512 189 K N 1.184 121.128 120.400 -0.761 0.000 2.382 189 K HA 0.337 4.657 4.320 0.000 0.000 0.275 189 K C -1.614 174.878 176.600 -0.181 0.000 1.009 189 K CA -0.589 55.462 56.287 -0.392 0.000 0.970 189 K CB 1.218 33.581 32.500 -0.229 0.000 0.934 189 K HN 0.294 nan 8.250 nan 0.000 0.479 190 P HA 0.058 nan 4.420 nan 0.000 0.259 190 P C -0.864 176.520 177.300 0.141 0.000 1.530 190 P CA -0.172 63.011 63.100 0.137 0.000 1.022 190 P CB 0.421 32.239 31.700 0.196 0.000 1.514 191 S N 3.425 119.119 115.700 -0.009 0.000 2.546 191 S HA 0.066 4.536 4.470 0.000 0.000 0.290 191 S C -0.991 173.699 174.600 0.150 0.000 1.290 191 S CA -0.577 57.654 58.200 0.052 0.000 1.069 191 S CB 0.209 63.408 63.200 -0.002 0.000 0.846 191 S HN 0.239 nan 8.310 nan 0.000 0.495 192 P HA -0.093 nan 4.420 nan 0.000 0.218 192 P C 1.330 178.750 177.300 0.200 0.000 1.149 192 P CA 1.492 64.741 63.100 0.247 0.000 0.817 192 P CB -0.002 31.791 31.700 0.155 0.000 0.785 193 E N -0.500 119.784 120.200 0.141 0.000 2.204 193 E HA -0.192 4.158 4.350 0.000 0.000 0.195 193 E C 1.719 178.399 176.600 0.133 0.000 0.990 193 E CA 0.853 57.322 56.400 0.116 0.000 0.821 193 E CB -1.542 28.214 29.700 0.094 0.000 0.750 193 E HN 0.215 nan 8.360 nan 0.000 0.477 194 F N 0.089 120.000 119.950 -0.065 0.000 2.084 194 F HA 0.059 4.586 4.527 0.000 0.000 0.296 194 F C 2.021 177.742 175.800 -0.132 0.000 1.111 194 F CA 1.362 59.269 58.000 -0.155 0.000 1.224 194 F CB -0.340 38.481 39.000 -0.299 0.000 0.991 194 F HN 0.205 nan 8.300 nan 0.000 0.471 195 F N 1.018 121.034 119.950 0.110 0.000 2.126 195 F HA -0.154 4.373 4.527 0.000 0.000 0.299 195 F C 2.680 178.449 175.800 -0.051 0.000 1.096 195 F CA 2.160 60.160 58.000 -0.000 0.000 1.255 195 F CB -1.581 37.446 39.000 0.045 0.000 0.997 195 F HN -0.024 nan 8.300 nan 0.000 0.479 196 K N 0.347 120.849 120.400 0.171 0.000 2.057 196 K HA -0.176 4.144 4.320 0.000 0.000 0.207 196 K C 2.228 178.832 176.600 0.007 0.000 1.049 196 K CA 1.744 58.078 56.287 0.078 0.000 0.931 196 K CB -1.696 30.847 32.500 0.072 0.000 0.714 196 K HN 0.436 nan 8.250 nan 0.000 0.440 197 S N 0.319 115.995 115.700 -0.040 0.000 2.399 197 S HA 0.042 4.512 4.470 0.000 0.000 0.231 197 S C 2.441 176.962 174.600 -0.133 0.000 1.022 197 S CA 1.359 59.503 58.200 -0.093 0.000 0.983 197 S CB -0.415 62.703 63.200 -0.136 0.000 0.803 197 S HN 0.809 nan 8.310 nan 0.000 0.480 198 A N 1.837 124.553 122.820 -0.174 0.000 1.929 198 A HA 0.273 4.593 4.320 0.000 0.000 0.216 198 A C 2.313 179.859 177.584 -0.064 0.000 1.176 198 A CA 1.076 53.020 52.037 -0.154 0.000 0.628 198 A CB -0.750 18.143 19.000 -0.179 0.000 0.816 198 A HN 0.528 nan 8.150 nan 0.000 0.444 199 L N -0.668 120.543 121.223 -0.021 0.000 2.046 199 L HA -0.274 4.066 4.340 0.000 0.000 0.208 199 L C 2.878 179.737 176.870 -0.019 0.000 1.077 199 L CA 1.684 56.519 54.840 -0.008 0.000 0.747 199 L CB -0.646 41.420 42.059 0.011 0.000 0.896 199 L HN 0.476 nan 8.230 nan 0.000 0.432 200 Q N -0.262 119.524 119.800 -0.023 0.000 2.124 200 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 200 Q C 2.435 178.417 176.000 -0.031 0.000 0.977 200 Q CA 1.490 57.279 55.803 -0.024 0.000 0.850 200 Q CB -0.320 28.404 28.738 -0.023 0.000 0.901 200 Q HN 0.561 nan 8.270 nan 0.000 0.429 201 A N 1.416 124.209 122.820 -0.045 0.000 1.978 201 A HA -0.158 4.162 4.320 0.000 0.000 0.220 201 A C 1.975 179.536 177.584 -0.037 0.000 1.170 201 A CA 1.445 53.453 52.037 -0.047 0.000 0.636 201 A CB -0.676 18.284 19.000 -0.067 0.000 0.810 201 A HN 0.567 nan 8.150 nan 0.000 0.448 202 I N -5.194 115.357 120.570 -0.033 0.000 4.018 202 I HA 0.501 4.671 4.170 0.000 0.000 0.337 202 I C 1.114 177.218 176.117 -0.020 0.000 1.327 202 I CA 0.410 61.695 61.300 -0.026 0.000 1.100 202 I CB -0.111 37.875 38.000 -0.024 0.000 1.025 202 I HN 0.287 nan 8.210 nan 0.000 0.396 203 G N 1.988 110.776 108.800 -0.019 0.000 2.221 203 G HA2 -0.198 3.762 3.960 0.000 0.000 0.265 203 G HA3 -0.198 3.762 3.960 0.000 0.000 0.265 203 G C -0.078 174.813 174.900 -0.014 0.000 1.041 203 G CA 0.346 45.437 45.100 -0.015 0.000 0.807 203 G HN 0.351 nan 8.290 nan 0.000 0.502 204 V N -0.369 119.537 119.914 -0.014 0.000 2.540 204 V HA 0.823 4.943 4.120 0.000 0.000 0.302 204 V C 0.569 176.656 176.094 -0.012 0.000 1.035 204 V CA -0.128 62.163 62.300 -0.014 0.000 0.873 204 V CB 1.448 33.261 31.823 -0.015 0.000 0.992 204 V HN 0.847 nan 8.190 nan 0.000 0.428 205 E N 2.232 122.425 120.200 -0.012 0.000 2.374 205 E HA 0.601 4.951 4.350 0.000 0.000 0.260 205 E C 1.334 177.924 176.600 -0.018 0.000 1.101 205 E CA 0.151 56.544 56.400 -0.012 0.000 0.907 205 E CB 0.943 30.637 29.700 -0.011 0.000 1.014 205 E HN 1.121 nan 8.360 nan 0.000 0.427 206 A N 0.007 122.816 122.820 -0.019 0.000 1.908 206 A HA -0.017 4.303 4.320 0.000 0.000 0.218 206 A C 2.275 179.834 177.584 -0.041 0.000 1.181 206 A CA 2.777 54.793 52.037 -0.034 0.000 0.627 206 A CB -1.318 17.660 19.000 -0.036 0.000 0.818 206 A HN 1.559 nan 8.150 nan 0.000 0.445 207 H N -3.000 116.052 119.070 -0.031 0.000 2.545 207 H HA 0.293 4.849 4.556 0.000 0.000 0.282 207 H C 1.886 177.197 175.328 -0.029 0.000 1.020 207 H CA 2.143 58.172 56.048 -0.030 0.000 1.243 207 H CB -0.665 29.084 29.762 -0.022 0.000 1.377 207 H HN 0.865 nan 8.280 nan 0.000 0.581 208 Q N -0.226 119.558 119.800 -0.027 0.000 2.172 208 Q HA 0.792 5.132 4.340 0.000 0.000 0.217 208 Q C 0.874 176.857 176.000 -0.027 0.000 0.832 208 Q CA 0.411 56.200 55.803 -0.024 0.000 1.010 208 Q CB -0.362 28.365 28.738 -0.019 0.000 1.133 208 Q HN 1.278 nan 8.270 nan 0.000 0.489 209 A N -0.837 121.962 122.820 -0.035 0.000 2.384 209 A HA 1.005 5.325 4.320 0.000 0.000 0.312 209 A C -0.423 177.130 177.584 -0.052 0.000 1.113 209 A CA -0.083 51.931 52.037 -0.038 0.000 0.779 209 A CB 1.551 20.530 19.000 -0.035 0.000 1.307 209 A HN 1.433 nan 8.150 nan 0.000 0.436 210 V N 0.536 120.421 119.914 -0.048 0.000 2.709 210 V HA 0.794 4.914 4.120 0.000 0.000 0.308 210 V C -0.546 175.518 176.094 -0.050 0.000 1.062 210 V CA -0.856 61.408 62.300 -0.058 0.000 0.901 210 V CB 1.728 33.521 31.823 -0.050 0.000 1.003 210 V HN 1.078 nan 8.190 nan 0.000 0.425 211 M N 5.137 124.695 119.600 -0.070 0.000 2.264 211 M HA 0.861 5.341 4.480 0.000 0.000 0.352 211 M C -0.495 175.788 176.300 -0.028 0.000 1.173 211 M CA -0.441 54.838 55.300 -0.035 0.000 1.075 211 M CB 1.204 33.760 32.600 -0.072 0.000 1.621 211 M HN 1.519 nan 8.290 nan 0.000 0.457 212 I N 2.543 123.115 120.570 0.005 0.000 2.418 212 I HA 0.968 5.138 4.170 0.000 0.000 0.287 212 I C 0.132 176.269 176.117 0.033 0.000 1.008 212 I CA 0.033 61.334 61.300 0.001 0.000 1.104 212 I CB 0.833 38.831 38.000 -0.003 0.000 1.264 212 I HN 0.887 nan 8.210 nan 0.000 0.438 213 G N 2.689 111.507 108.800 0.031 0.000 2.660 213 G HA2 0.565 4.525 3.960 0.000 0.000 0.290 213 G HA3 0.565 4.525 3.960 0.000 0.000 0.290 213 G C -0.177 174.764 174.900 0.068 0.000 1.432 213 G CA 0.487 45.624 45.100 0.063 0.000 0.807 213 G HN 0.950 nan 8.290 nan 0.000 0.485 214 D N -1.060 119.398 120.400 0.096 0.000 2.379 214 D HA 0.039 4.679 4.640 0.000 0.000 0.208 214 D C -0.314 176.071 176.300 0.142 0.000 1.065 214 D CA 0.010 54.092 54.000 0.137 0.000 0.848 214 D CB 0.709 41.600 40.800 0.152 0.000 0.949 214 D HN 0.212 nan 8.370 nan 0.000 0.509 215 D N 0.877 121.333 120.400 0.092 0.000 2.412 215 D HA 0.076 4.716 4.640 0.000 0.000 0.224 215 D C 0.988 177.303 176.300 0.026 0.000 1.093 215 D CA -0.587 53.441 54.000 0.047 0.000 0.850 215 D CB 1.307 42.122 40.800 0.026 0.000 1.046 215 D HN -0.088 nan 8.370 nan 0.000 0.507 216 I N 4.410 124.983 120.570 0.005 0.000 2.361 216 I HA -0.224 3.946 4.170 0.000 0.000 0.251 216 I C 1.579 177.612 176.117 -0.139 0.000 1.133 216 I CA 1.410 62.677 61.300 -0.056 0.000 1.413 216 I CB 0.292 38.241 38.000 -0.084 0.000 1.073 216 I HN 0.317 nan 8.210 nan 0.000 0.424 217 V N 0.059 119.897 119.914 -0.128 0.000 2.436 217 V HA 0.108 4.228 4.120 0.000 0.000 0.240 217 V C 2.455 178.547 176.094 -0.003 0.000 1.040 217 V CA 1.395 63.639 62.300 -0.094 0.000 1.052 217 V CB -1.287 30.499 31.823 -0.062 0.000 0.707 217 V HN 0.462 nan 8.190 nan 0.000 0.469 218 G N -0.231 108.578 108.800 0.016 0.000 2.402 218 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 218 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 218 G C 1.204 176.208 174.900 0.173 0.000 1.162 218 G CA 1.103 46.245 45.100 0.070 0.000 0.777 218 G HN 0.489 nan 8.290 nan 0.000 0.539 219 D N -0.256 120.230 120.400 0.144 0.000 2.320 219 D HA 0.035 4.675 4.640 0.000 0.000 0.228 219 D C 2.849 179.208 176.300 0.097 0.000 0.978 219 D CA 0.491 54.615 54.000 0.206 0.000 0.905 219 D CB -0.358 40.522 40.800 0.134 0.000 1.051 219 D HN 0.149 nan 8.370 nan 0.000 0.471 220 V N 1.226 121.148 119.914 0.013 0.000 2.273 220 V HA -0.031 4.089 4.120 0.000 0.000 0.242 220 V C 2.535 178.579 176.094 -0.083 0.000 1.035 220 V CA 1.998 64.261 62.300 -0.062 0.000 1.013 220 V CB -0.966 30.812 31.823 -0.076 0.000 0.652 220 V HN 0.222 nan 8.190 nan 0.000 0.452 221 G N 0.192 108.956 108.800 -0.060 0.000 2.446 221 G HA2 -0.195 3.765 3.960 0.000 0.000 0.217 221 G HA3 -0.195 3.765 3.960 0.000 0.000 0.217 221 G C 1.647 176.529 174.900 -0.030 0.000 1.168 221 G CA 1.111 46.182 45.100 -0.048 0.000 0.771 221 G HN 0.588 nan 8.290 nan 0.000 0.551 222 G N 1.143 109.965 108.800 0.035 0.000 2.459 222 G HA2 -0.004 3.956 3.960 0.000 0.000 0.217 222 G HA3 -0.004 3.956 3.960 0.000 0.000 0.217 222 G C 2.092 176.858 174.900 -0.222 0.000 1.183 222 G CA 1.739 46.926 45.100 0.144 0.000 0.776 222 G HN 0.695 nan 8.290 nan 0.000 0.552 223 A N -0.264 122.179 122.820 -0.628 0.000 1.902 223 A HA -0.033 4.287 4.320 0.000 0.000 0.217 223 A C 2.475 179.805 177.584 -0.423 0.000 1.181 223 A CA 2.261 53.737 52.037 -0.934 0.000 0.623 223 A CB -0.643 17.938 19.000 -0.699 0.000 0.818 223 A HN 0.332 nan 8.150 nan 0.000 0.443 224 Q N -1.441 118.211 119.800 -0.247 0.000 2.124 224 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 224 Q C 2.811 178.747 176.000 -0.107 0.000 0.977 224 Q CA 2.228 57.943 55.803 -0.147 0.000 0.850 224 Q CB -1.145 27.533 28.738 -0.100 0.000 0.901 224 Q HN 0.954 nan 8.270 nan 0.000 0.429 225 R N -0.383 120.065 120.500 -0.088 0.000 2.152 225 R HA -0.091 4.249 4.340 0.000 0.000 0.232 225 R C 2.238 178.518 176.300 -0.033 0.000 1.117 225 R CA 1.752 57.831 56.100 -0.034 0.000 0.981 225 R CB -1.786 28.519 30.300 0.009 0.000 0.870 225 R HN 0.641 nan 8.270 nan 0.000 0.451 226 C N -0.922 118.329 119.300 -0.081 0.000 2.626 226 C HA 0.477 4.938 4.460 0.000 0.000 0.266 226 C C 1.957 176.909 174.990 -0.063 0.000 1.317 226 C CA 0.096 59.082 59.018 -0.053 0.000 1.716 226 C CB -0.564 27.134 27.740 -0.070 0.000 1.819 226 C HN 0.951 nan 8.230 nan 0.000 0.578 227 G N 0.256 109.010 108.800 -0.077 0.000 2.157 227 G HA2 -0.221 3.739 3.960 0.000 0.000 0.239 227 G HA3 -0.221 3.739 3.960 0.000 0.000 0.239 227 G C 0.006 174.859 174.900 -0.079 0.000 0.982 227 G CA -0.009 45.054 45.100 -0.062 0.000 0.650 227 G HN 0.472 nan 8.290 nan 0.000 0.527 228 M N 0.226 119.751 119.600 -0.124 0.000 2.245 228 M HA 0.669 5.149 4.480 0.000 0.000 0.292 228 M C 1.045 177.275 176.300 -0.117 0.000 1.176 228 M CA 0.018 55.241 55.300 -0.128 0.000 1.035 228 M CB 0.692 33.179 32.600 -0.187 0.000 1.440 228 M HN 0.446 nan 8.290 nan 0.000 0.494 229 R N 0.528 120.967 120.500 -0.102 0.000 2.573 229 R HA 0.891 5.231 4.340 0.000 0.000 0.272 229 R C -0.827 175.402 176.300 -0.118 0.000 1.009 229 R CA -0.290 55.752 56.100 -0.098 0.000 1.059 229 R CB 0.763 31.017 30.300 -0.076 0.000 1.112 229 R HN 0.882 nan 8.270 nan 0.000 0.517 230 A N 0.959 123.703 122.820 -0.126 0.000 2.520 230 A HA 0.731 5.051 4.320 0.000 0.000 0.298 230 A C -1.226 176.262 177.584 -0.160 0.000 1.051 230 A CA -0.557 51.399 52.037 -0.134 0.000 0.690 230 A CB 1.400 20.313 19.000 -0.145 0.000 1.281 230 A HN 0.647 nan 8.150 nan 0.000 0.402 231 L N 1.349 122.488 121.223 -0.141 0.000 2.341 231 L HA 0.599 4.939 4.340 0.000 0.000 0.278 231 L C -0.195 176.585 176.870 -0.151 0.000 1.005 231 L CA -0.886 53.849 54.840 -0.176 0.000 0.818 231 L CB 2.050 44.037 42.059 -0.119 0.000 1.259 231 L HN 0.843 nan 8.230 nan 0.000 0.418 232 Q N 2.712 122.381 119.800 -0.218 0.000 2.274 232 Q HA 0.445 4.785 4.340 0.000 0.000 0.256 232 Q C -0.751 175.211 176.000 -0.063 0.000 0.927 232 Q CA -0.554 55.200 55.803 -0.082 0.000 0.939 232 Q CB 1.674 30.415 28.738 0.005 0.000 1.201 232 Q HN 0.457 nan 8.270 nan 0.000 0.426 233 V N 2.408 122.296 119.914 -0.045 0.000 2.785 233 V HA 0.488 4.608 4.120 0.000 0.000 0.300 233 V C 0.402 176.334 176.094 -0.270 0.000 1.062 233 V CA -0.361 61.876 62.300 -0.105 0.000 1.029 233 V CB 1.578 33.379 31.823 -0.037 0.000 1.024 233 V HN 0.934 nan 8.190 nan 0.000 0.477 234 R N 0.851 121.092 120.500 -0.431 0.000 2.334 234 R HA 0.167 4.507 4.340 0.000 0.000 0.216 234 R C 0.852 177.049 176.300 -0.172 0.000 0.905 234 R CA 0.511 56.125 56.100 -0.810 0.000 1.064 234 R CB 0.090 29.901 30.300 -0.816 0.000 1.046 234 R HN 0.991 nan 8.270 nan 0.000 0.508 235 T N -2.527 112.000 114.554 -0.044 0.000 2.793 235 T HA 0.528 4.878 4.350 0.000 0.000 0.299 235 T C 1.217 175.998 174.700 0.135 0.000 1.038 235 T CA -0.109 62.026 62.100 0.058 0.000 0.948 235 T CB 0.954 69.845 68.868 0.039 0.000 1.231 235 T HN 0.268 nan 8.240 nan 0.000 0.538 236 G N 1.358 110.232 108.800 0.122 0.000 2.596 236 G HA2 -0.381 3.579 3.960 0.000 0.000 0.295 236 G HA3 -0.381 3.579 3.960 0.000 0.000 0.295 236 G C 0.674 175.692 174.900 0.197 0.000 1.240 236 G CA 0.874 46.060 45.100 0.143 0.000 0.985 236 G HN 1.284 nan 8.290 nan 0.000 0.555 237 K N 0.224 120.764 120.400 0.234 0.000 2.486 237 K HA 0.218 4.538 4.320 0.000 0.000 0.194 237 K C 1.274 178.054 176.600 0.300 0.000 1.033 237 K CA 0.509 56.969 56.287 0.288 0.000 1.004 237 K CB 0.005 32.710 32.500 0.342 0.000 0.798 237 K HN 0.489 nan 8.250 nan 0.000 0.495 238 F N 3.005 123.038 119.950 0.139 0.000 2.623 238 F HA 0.062 4.589 4.527 0.000 0.000 0.383 238 F C 0.411 176.278 175.800 0.111 0.000 1.077 238 F CA 0.532 58.605 58.000 0.122 0.000 1.268 238 F CB 0.342 39.400 39.000 0.097 0.000 1.053 238 F HN 0.198 nan 8.300 nan 0.000 0.571 239 R N 5.906 125.972 120.500 -0.723 0.000 2.803 239 R HA 0.486 4.826 4.340 0.000 0.000 0.276 239 R C -2.386 173.227 176.300 -1.145 0.000 0.978 239 R CA -1.500 54.212 56.100 -0.646 0.000 0.939 239 R CB -0.218 29.934 30.300 -0.246 0.000 1.179 239 R HN 0.441 nan 8.270 nan 0.000 0.472 240 P HA -0.291 nan 4.420 nan 0.000 0.218 240 P C 1.428 178.626 177.300 -0.171 0.000 1.154 240 P CA 2.574 65.531 63.100 -0.240 0.000 0.872 240 P CB 0.095 31.780 31.700 -0.025 0.000 0.790 241 S N -1.182 114.433 115.700 -0.141 0.000 2.419 241 S HA -0.176 4.294 4.470 0.000 0.000 0.233 241 S C 1.564 176.153 174.600 -0.019 0.000 1.016 241 S CA 1.389 59.575 58.200 -0.023 0.000 0.974 241 S CB -1.216 61.970 63.200 -0.023 0.000 0.786 241 S HN 0.094 nan 8.310 nan 0.000 0.492 242 D N 1.570 121.884 120.400 -0.142 0.000 2.310 242 D HA -0.041 4.599 4.640 0.000 0.000 0.212 242 D C 1.686 178.057 176.300 0.118 0.000 0.965 242 D CA 0.916 54.928 54.000 0.019 0.000 0.879 242 D CB -0.277 40.485 40.800 -0.063 0.000 0.921 242 D HN 0.745 nan 8.370 nan 0.000 0.510 243 E N -0.298 119.853 120.200 -0.080 0.000 2.478 243 E HA -0.067 4.283 4.350 0.000 0.000 0.194 243 E C 0.144 176.280 176.600 -0.774 0.000 1.045 243 E CA 0.392 56.490 56.400 -0.503 0.000 0.868 243 E CB 0.272 29.583 29.700 -0.648 0.000 0.885 243 E HN 0.275 nan 8.360 nan 0.000 0.505 244 H N -0.584 118.492 119.070 0.010 0.000 2.790 244 H HA 0.079 4.635 4.556 0.000 0.000 0.232 244 H C -0.650 174.719 175.328 0.068 0.000 1.313 244 H CA -0.385 55.675 56.048 0.020 0.000 1.011 244 H CB -0.335 29.415 29.762 -0.020 0.000 2.105 244 H HN 0.162 nan 8.280 nan 0.000 0.580 245 H N 3.605 122.726 119.070 0.084 0.000 2.764 245 H HA 0.032 4.588 4.556 0.000 0.000 0.341 245 H C -1.292 174.080 175.328 0.074 0.000 1.072 245 H CA -1.069 55.024 56.048 0.074 0.000 1.444 245 H CB 1.756 31.566 29.762 0.079 0.000 1.458 245 H HN 0.169 nan 8.280 nan 0.000 0.572 246 P HA -0.046 nan 4.420 nan 0.000 0.223 246 P C 0.926 178.277 177.300 0.085 0.000 1.151 246 P CA 1.423 64.502 63.100 -0.035 0.000 0.787 246 P CB 0.331 31.961 31.700 -0.117 0.000 0.788 247 E N -0.177 120.176 120.200 0.255 0.000 2.256 247 E HA 0.212 4.562 4.350 0.000 0.000 0.198 247 E C 1.000 177.733 176.600 0.221 0.000 0.908 247 E CA 0.304 56.852 56.400 0.246 0.000 0.915 247 E CB -0.010 29.849 29.700 0.265 0.000 0.890 247 E HN 0.070 nan 8.360 nan 0.000 0.484 248 V N 1.584 121.668 119.914 0.284 0.000 2.378 248 V HA 0.652 4.772 4.120 0.000 0.000 0.288 248 V C -0.127 176.040 176.094 0.121 0.000 1.016 248 V CA -0.446 61.901 62.300 0.078 0.000 0.840 248 V CB 0.793 32.547 31.823 -0.115 0.000 0.994 248 V HN 0.476 nan 8.190 nan 0.000 0.431 249 K N 3.414 123.878 120.400 0.107 0.000 2.347 249 K HA 0.854 5.174 4.320 0.000 0.000 0.262 249 K C 0.308 176.935 176.600 0.043 0.000 1.052 249 K CA 0.113 56.491 56.287 0.152 0.000 0.946 249 K CB 1.143 33.725 32.500 0.137 0.000 1.220 249 K HN 1.178 nan 8.250 nan 0.000 0.450 250 A N 1.380 124.165 122.820 -0.059 0.000 2.507 250 A HA 0.182 4.502 4.320 0.000 0.000 0.235 250 A C 0.813 178.232 177.584 -0.274 0.000 1.070 250 A CA 0.097 51.934 52.037 -0.334 0.000 0.768 250 A CB 0.200 18.702 19.000 -0.829 0.000 1.011 250 A HN 0.825 nan 8.150 nan 0.000 0.502 251 D N 0.408 120.675 120.400 -0.222 0.000 2.264 251 D HA 0.110 4.750 4.640 0.000 0.000 0.208 251 D C 0.840 177.049 176.300 -0.153 0.000 0.966 251 D CA 1.798 55.715 54.000 -0.140 0.000 0.864 251 D CB 0.191 40.926 40.800 -0.108 0.000 0.933 251 D HN 0.743 nan 8.370 nan 0.000 0.499 252 G N -0.674 107.949 108.800 -0.295 0.000 2.632 252 G HA2 0.424 4.384 3.960 0.000 0.000 0.292 252 G HA3 0.424 4.384 3.960 0.000 0.000 0.292 252 G C -2.064 172.567 174.900 -0.448 0.000 1.465 252 G CA -0.800 44.162 45.100 -0.229 0.000 0.824 252 G HN -0.064 nan 8.290 nan 0.000 0.509 253 Y N -0.936 119.341 120.300 -0.038 0.000 2.376 253 Y HA 0.704 5.254 4.550 0.000 0.000 0.340 253 Y C 0.607 176.455 175.900 -0.087 0.000 0.965 253 Y CA -0.648 57.411 58.100 -0.069 0.000 1.078 253 Y CB 2.016 40.435 38.460 -0.068 0.000 1.193 253 Y HN 0.718 nan 8.280 nan 0.000 0.452 254 V N -0.041 119.871 119.914 -0.003 0.000 2.876 254 V HA 0.611 4.731 4.120 0.000 0.000 0.312 254 V C 0.369 176.408 176.094 -0.092 0.000 1.085 254 V CA -0.174 62.103 62.300 -0.038 0.000 0.945 254 V CB 1.428 33.226 31.823 -0.041 0.000 1.017 254 V HN 0.846 nan 8.190 nan 0.000 0.428 255 D N 2.534 122.888 120.400 -0.076 0.000 2.117 255 D HA 0.135 4.775 4.640 0.000 0.000 0.198 255 D C 0.568 176.817 176.300 -0.085 0.000 0.982 255 D CA 2.156 56.098 54.000 -0.098 0.000 0.828 255 D CB -0.017 40.751 40.800 -0.053 0.000 0.967 255 D HN 1.289 nan 8.370 nan 0.000 0.464 256 N N -2.832 115.838 118.700 -0.050 0.000 3.106 256 N HA 0.316 5.056 4.740 0.000 0.000 0.253 256 N C 0.229 175.729 175.510 -0.017 0.000 1.506 256 N CA -0.568 52.466 53.050 -0.028 0.000 0.876 256 N CB 1.092 39.573 38.487 -0.010 0.000 1.452 256 N HN 0.055 nan 8.380 nan 0.000 0.542 257 L N 0.062 121.284 121.223 -0.001 0.000 2.079 257 L HA 0.145 4.485 4.340 0.000 0.000 0.210 257 L C 2.107 178.976 176.870 -0.001 0.000 1.081 257 L CA 2.543 57.385 54.840 0.002 0.000 0.752 257 L CB -1.213 40.855 42.059 0.015 0.000 0.896 257 L HN 0.794 nan 8.230 nan 0.000 0.433 258 A N -0.777 122.043 122.820 0.001 0.000 1.908 258 A HA -0.301 4.019 4.320 0.000 0.000 0.218 258 A C 2.350 179.931 177.584 -0.004 0.000 1.181 258 A CA 1.965 54.002 52.037 0.000 0.000 0.627 258 A CB -0.774 18.228 19.000 0.003 0.000 0.818 258 A HN 0.644 nan 8.150 nan 0.000 0.445 259 E N 0.044 120.239 120.200 -0.008 0.000 2.072 259 E HA 0.036 4.386 4.350 0.000 0.000 0.191 259 E C 1.298 177.891 176.600 -0.012 0.000 0.985 259 E CA 0.499 56.892 56.400 -0.010 0.000 0.801 259 E CB -0.269 29.423 29.700 -0.015 0.000 0.750 259 E HN 0.623 nan 8.360 nan 0.000 0.452 260 A N 0.000 122.810 122.820 -0.016 0.000 2.254 260 A HA 0.000 4.320 4.320 0.000 0.000 0.244 260 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 260 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 260 A HN 0.000 nan 8.150 nan 0.000 0.486