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 1yde_1_M DATA FIRST_RESID 10 DATA SEQUENCE KVVVVTGGGR GIGAGIVRAF VNSGARVVIC DKDESGGRAL EQELPGAVFI DATA SEQUENCE LCDVTQEDDV KTLVSETIRR FGRLDCVVNN AGHHPPPQRP EETSAQGFRQ DATA SEQUENCE LLELNLLGTY TLTKLALPYL RKSQGNVINI SSLVGAIGQA QAVPYVATKG DATA SEQUENCE AVTAMTKALA LDESPYGVRV NCISPGNIWT PLWEELAALM PDPRASIREG DATA SEQUENCE MLAQPLGRMG QPAEVGAAAV FLASEANFCT GIELLVTGGA ELGY 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.539 176.600 -0.102 0.000 0.988 10 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 10 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 11 V N 2.032 121.871 119.914 -0.125 0.000 2.409 11 V HA 0.465 4.585 4.120 0.001 0.000 0.291 11 V C -0.500 175.465 176.094 -0.215 0.000 1.020 11 V CA -0.810 61.370 62.300 -0.202 0.000 0.848 11 V CB 1.739 33.468 31.823 -0.156 0.000 0.990 11 V HN 0.470 nan 8.190 nan 0.000 0.430 12 V N 5.418 125.158 119.914 -0.290 0.000 2.540 12 V HA 0.528 4.648 4.120 0.001 0.000 0.302 12 V C -0.278 175.647 176.094 -0.281 0.000 1.035 12 V CA -0.768 61.304 62.300 -0.380 0.000 0.873 12 V CB 2.079 33.458 31.823 -0.741 0.000 0.992 12 V HN 0.543 nan 8.190 nan 0.000 0.428 13 V N 5.051 124.831 119.914 -0.222 0.000 2.394 13 V HA 0.470 4.591 4.120 0.001 0.000 0.282 13 V C -0.226 175.793 176.094 -0.127 0.000 1.031 13 V CA -0.455 61.762 62.300 -0.138 0.000 0.881 13 V CB 1.835 33.602 31.823 -0.093 0.000 0.982 13 V HN 0.655 nan 8.190 nan 0.000 0.451 14 V N 4.224 124.094 119.914 -0.073 0.000 2.378 14 V HA 0.424 4.544 4.120 0.001 0.000 0.288 14 V C 0.461 176.569 176.094 0.022 0.000 1.016 14 V CA -0.544 61.745 62.300 -0.017 0.000 0.840 14 V CB 1.749 33.585 31.823 0.022 0.000 0.994 14 V HN 0.987 nan 8.190 nan 0.000 0.431 15 T N 1.164 115.735 114.554 0.028 0.000 2.904 15 T HA 0.529 4.879 4.350 0.001 0.000 0.290 15 T C 1.122 175.863 174.700 0.068 0.000 1.018 15 T CA 0.468 62.596 62.100 0.046 0.000 1.075 15 T CB 1.325 70.216 68.868 0.039 0.000 0.986 15 T HN 1.997 nan 8.240 nan 0.000 0.523 16 G N 1.231 110.079 108.800 0.080 0.000 2.283 16 G HA2 -0.156 3.805 3.960 0.001 0.000 0.280 16 G HA3 -0.156 3.805 3.960 0.001 0.000 0.280 16 G C 0.794 175.747 174.900 0.088 0.000 1.029 16 G CA 0.206 45.357 45.100 0.086 0.000 0.840 16 G HN 1.490 nan 8.290 nan 0.000 0.505 17 G N -0.635 108.223 108.800 0.097 0.000 3.042 17 G HA2 0.395 4.356 3.960 0.001 0.000 0.212 17 G HA3 0.395 4.356 3.960 0.001 0.000 0.212 17 G C 1.425 176.377 174.900 0.087 0.000 1.166 17 G CA 0.950 46.107 45.100 0.095 0.000 0.767 17 G HN 1.084 nan 8.290 nan 0.000 0.546 18 G N 0.153 108.998 108.800 0.076 0.000 2.448 18 G HA2 0.256 4.217 3.960 0.001 0.000 0.218 18 G HA3 0.256 4.217 3.960 0.001 0.000 0.218 18 G C 0.866 175.773 174.900 0.012 0.000 1.135 18 G CA 1.093 46.208 45.100 0.025 0.000 0.784 18 G HN 0.806 nan 8.290 nan 0.000 0.543 19 R N -3.250 117.270 120.500 0.033 0.000 2.756 19 R HA 0.700 5.041 4.340 0.001 0.000 0.273 19 R C 0.818 177.149 176.300 0.051 0.000 1.030 19 R CA 0.515 56.635 56.100 0.033 0.000 0.887 19 R CB -0.029 30.279 30.300 0.013 0.000 1.274 19 R HN 1.724 nan 8.270 nan 0.000 0.461 20 G N 0.514 109.346 108.800 0.054 0.000 2.611 20 G HA2 -0.330 3.631 3.960 0.001 0.000 0.301 20 G HA3 -0.330 3.631 3.960 0.001 0.000 0.301 20 G C 1.081 176.031 174.900 0.084 0.000 1.233 20 G CA 0.785 45.923 45.100 0.063 0.000 0.993 20 G HN 1.269 nan 8.290 nan 0.000 0.553 21 I N 1.717 122.336 120.570 0.082 0.000 2.151 21 I HA -0.134 4.037 4.170 0.001 0.000 0.243 21 I C 3.117 179.290 176.117 0.092 0.000 1.080 21 I CA 2.101 63.454 61.300 0.089 0.000 1.339 21 I CB -0.765 37.288 38.000 0.088 0.000 1.039 21 I HN 0.650 nan 8.210 nan 0.000 0.409 22 G N 0.301 109.155 108.800 0.091 0.000 2.418 22 G HA2 -0.240 3.721 3.960 0.001 0.000 0.217 22 G HA3 -0.240 3.721 3.960 0.001 0.000 0.217 22 G C 1.833 176.791 174.900 0.097 0.000 1.158 22 G CA 0.812 45.969 45.100 0.095 0.000 0.771 22 G HN 0.509 nan 8.290 nan 0.000 0.545 23 A N 0.748 123.619 122.820 0.085 0.000 1.969 23 A HA 0.211 4.532 4.320 0.001 0.000 0.218 23 A C 2.660 180.295 177.584 0.086 0.000 1.169 23 A CA 1.907 53.992 52.037 0.080 0.000 0.635 23 A CB -0.853 18.187 19.000 0.066 0.000 0.810 23 A HN 0.497 nan 8.150 nan 0.000 0.445 24 G N 0.101 108.954 108.800 0.088 0.000 2.422 24 G HA2 -0.165 3.796 3.960 0.001 0.000 0.218 24 G HA3 -0.165 3.796 3.960 0.001 0.000 0.218 24 G C 1.503 176.452 174.900 0.082 0.000 1.146 24 G CA 1.106 46.253 45.100 0.079 0.000 0.769 24 G HN 0.482 nan 8.290 nan 0.000 0.547 25 I N 0.247 120.883 120.570 0.110 0.000 2.202 25 I HA -0.134 4.037 4.170 0.001 0.000 0.242 25 I C 2.775 179.037 176.117 0.240 0.000 1.091 25 I CA 0.404 61.803 61.300 0.165 0.000 1.368 25 I CB -0.316 37.805 38.000 0.202 0.000 1.058 25 I HN 0.011 nan 8.210 nan 0.000 0.410 26 V N 1.040 121.065 119.914 0.186 0.000 2.287 26 V HA -0.320 3.801 4.120 0.001 0.000 0.248 26 V C 2.598 178.784 176.094 0.153 0.000 1.053 26 V CA 2.015 64.417 62.300 0.170 0.000 1.027 26 V CB -0.769 31.120 31.823 0.110 0.000 0.646 26 V HN 0.377 nan 8.190 nan 0.000 0.447 27 R N -0.078 120.485 120.500 0.106 0.000 2.081 27 R HA -0.119 4.221 4.340 0.001 0.000 0.235 27 R C 2.444 178.780 176.300 0.059 0.000 1.131 27 R CA 1.475 57.619 56.100 0.073 0.000 0.960 27 R CB -0.666 29.666 30.300 0.053 0.000 0.856 27 R HN 0.546 nan 8.270 nan 0.000 0.436 28 A N 0.502 123.345 122.820 0.039 0.000 1.908 28 A HA -0.173 4.147 4.320 0.001 0.000 0.218 28 A C 1.896 179.437 177.584 -0.073 0.000 1.181 28 A CA 1.324 53.333 52.037 -0.047 0.000 0.627 28 A CB -0.579 18.349 19.000 -0.119 0.000 0.818 28 A HN 0.223 nan 8.150 nan 0.000 0.445 29 F N 0.073 120.030 119.950 0.011 0.000 2.206 29 F HA -0.116 4.411 4.527 0.001 0.000 0.298 29 F C 2.523 178.317 175.800 -0.010 0.000 1.090 29 F CA 1.576 59.576 58.000 -0.000 0.000 1.323 29 F CB -0.405 38.590 39.000 -0.007 0.000 1.028 29 F HN 0.143 nan 8.300 nan 0.000 0.492 30 V N -1.433 118.583 119.914 0.171 0.000 2.407 30 V HA -0.242 3.879 4.120 0.001 0.000 0.248 30 V C 1.942 178.069 176.094 0.056 0.000 1.055 30 V CA 2.008 64.360 62.300 0.087 0.000 1.049 30 V CB -1.003 30.856 31.823 0.060 0.000 0.662 30 V HN 0.250 nan 8.190 nan 0.000 0.455 31 N N 1.187 119.911 118.700 0.041 0.000 2.309 31 N HA -0.078 4.663 4.740 0.001 0.000 0.182 31 N C 1.913 177.430 175.510 0.012 0.000 1.018 31 N CA 1.687 54.747 53.050 0.017 0.000 0.876 31 N CB -0.480 38.008 38.487 0.000 0.000 0.972 31 N HN 0.578 nan 8.380 nan 0.000 0.434 32 S N -0.726 114.984 115.700 0.016 0.000 2.515 32 S HA 0.134 4.605 4.470 0.001 0.000 0.231 32 S C 1.519 176.143 174.600 0.040 0.000 0.987 32 S CA 0.754 58.965 58.200 0.019 0.000 0.936 32 S CB -0.005 63.205 63.200 0.017 0.000 0.766 32 S HN 0.601 nan 8.310 nan 0.000 0.528 33 G N 0.813 109.639 108.800 0.043 0.000 2.176 33 G HA2 -0.137 3.824 3.960 0.001 0.000 0.232 33 G HA3 -0.137 3.824 3.960 0.001 0.000 0.232 33 G C 0.127 175.043 174.900 0.027 0.000 0.986 33 G CA -0.130 44.988 45.100 0.030 0.000 0.643 33 G HN 0.835 nan 8.290 nan 0.000 0.522 34 A N -0.260 122.595 122.820 0.057 0.000 2.322 34 A HA 0.792 5.113 4.320 0.001 0.000 0.269 34 A C 0.650 178.201 177.584 -0.055 0.000 1.094 34 A CA 0.267 52.316 52.037 0.020 0.000 0.807 34 A CB 0.518 19.575 19.000 0.094 0.000 1.047 34 A HN 1.004 nan 8.150 nan 0.000 0.487 35 R N 1.174 121.576 120.500 -0.162 0.000 2.267 35 R HA 0.460 4.800 4.340 0.001 0.000 0.319 35 R C -1.356 174.758 176.300 -0.311 0.000 1.067 35 R CA 0.093 56.011 56.100 -0.305 0.000 0.936 35 R CB -0.026 29.933 30.300 -0.569 0.000 1.006 35 R HN 0.369 nan 8.270 nan 0.000 0.452 36 V N 5.650 125.430 119.914 -0.223 0.000 2.448 36 V HA 0.373 4.494 4.120 0.001 0.000 0.295 36 V C -0.480 175.545 176.094 -0.115 0.000 1.025 36 V CA -0.978 61.226 62.300 -0.160 0.000 0.859 36 V CB 1.952 33.743 31.823 -0.053 0.000 0.988 36 V HN 0.529 nan 8.190 nan 0.000 0.431 37 V N 6.436 126.289 119.914 -0.102 0.000 2.348 37 V HA 0.384 4.505 4.120 0.001 0.000 0.270 37 V C 0.156 176.253 176.094 0.005 0.000 1.037 37 V CA -0.274 62.017 62.300 -0.015 0.000 0.872 37 V CB 1.105 32.928 31.823 -0.000 0.000 1.002 37 V HN 0.669 nan 8.190 nan 0.000 0.464 38 I N 5.057 125.670 120.570 0.071 0.000 2.436 38 I HA 0.178 4.349 4.170 0.001 0.000 0.289 38 I C 0.367 176.548 176.117 0.106 0.000 1.083 38 I CA 0.263 61.645 61.300 0.137 0.000 1.372 38 I CB 0.540 38.700 38.000 0.266 0.000 1.408 38 I HN 0.631 nan 8.210 nan 0.000 0.516 39 C N 7.968 127.310 119.300 0.071 0.000 2.271 39 C HA 0.741 5.201 4.460 0.001 0.000 0.323 39 C C -0.767 174.286 174.990 0.106 0.000 1.245 39 C CA -0.088 58.942 59.018 0.020 0.000 1.548 39 C CB -0.805 26.928 27.740 -0.012 0.000 2.214 39 C HN 0.931 nan 8.230 nan 0.000 0.477 40 D N 3.330 123.838 120.400 0.180 0.000 2.755 40 D HA 0.176 4.816 4.640 0.001 0.000 0.277 40 D C -0.090 176.360 176.300 0.249 0.000 1.261 40 D CA -0.688 53.429 54.000 0.196 0.000 0.759 40 D CB 0.684 41.581 40.800 0.161 0.000 1.279 40 D HN 0.531 nan 8.370 nan 0.000 0.420 41 K N -0.936 119.558 120.400 0.156 0.000 2.418 41 K HA 0.034 4.354 4.320 0.001 0.000 0.195 41 K C 0.043 176.721 176.600 0.129 0.000 1.035 41 K CA 0.147 56.516 56.287 0.137 0.000 1.003 41 K CB -0.033 32.510 32.500 0.072 0.000 0.793 41 K HN 0.243 nan 8.250 nan 0.000 0.494 42 D N 2.848 123.311 120.400 0.105 0.000 2.470 42 D HA -0.009 4.632 4.640 0.001 0.000 0.226 42 D C 0.685 176.922 176.300 -0.104 0.000 1.196 42 D CA -0.083 53.925 54.000 0.013 0.000 0.979 42 D CB 0.787 41.586 40.800 -0.003 0.000 1.059 42 D HN 0.327 nan 8.370 nan 0.000 0.515 43 E N 1.533 121.666 120.200 -0.111 0.000 2.072 43 E HA -0.193 4.158 4.350 0.001 0.000 0.191 43 E C 1.641 177.984 176.600 -0.428 0.000 0.985 43 E CA 1.148 57.322 56.400 -0.377 0.000 0.801 43 E CB 0.236 29.918 29.700 -0.029 0.000 0.750 43 E HN 0.486 nan 8.360 nan 0.000 0.452 44 S N -0.109 115.465 115.700 -0.210 0.000 2.359 44 S HA -0.131 4.340 4.470 0.001 0.000 0.224 44 S C 2.190 176.683 174.600 -0.178 0.000 1.035 44 S CA 1.174 59.280 58.200 -0.157 0.000 1.018 44 S CB -1.083 62.064 63.200 -0.088 0.000 0.876 44 S HN 0.387 nan 8.310 nan 0.000 0.448 45 G N 1.331 110.029 108.800 -0.169 0.000 2.404 45 G HA2 0.145 4.106 3.960 0.001 0.000 0.215 45 G HA3 0.145 4.106 3.960 0.001 0.000 0.215 45 G C 1.494 176.276 174.900 -0.197 0.000 1.174 45 G CA 0.631 45.650 45.100 -0.134 0.000 0.780 45 G HN 0.676 nan 8.290 nan 0.000 0.537 46 G N 0.405 108.979 108.800 -0.377 0.000 2.418 46 G HA2 -0.158 3.802 3.960 0.001 0.000 0.217 46 G HA3 -0.158 3.802 3.960 0.001 0.000 0.217 46 G C 1.927 176.545 174.900 -0.471 0.000 1.158 46 G CA 0.591 45.392 45.100 -0.498 0.000 0.771 46 G HN 0.383 nan 8.290 nan 0.000 0.545 47 R N 0.446 120.590 120.500 -0.594 0.000 2.115 47 R HA 0.071 4.412 4.340 0.001 0.000 0.230 47 R C 2.955 179.188 176.300 -0.112 0.000 1.111 47 R CA 0.981 56.928 56.100 -0.255 0.000 0.976 47 R CB -0.328 29.848 30.300 -0.206 0.000 0.870 47 R HN 0.368 nan 8.270 nan 0.000 0.445 48 A N 1.288 124.037 122.820 -0.119 0.000 1.873 48 A HA -0.137 4.184 4.320 0.001 0.000 0.215 48 A C 2.083 179.650 177.584 -0.028 0.000 1.186 48 A CA 0.864 52.867 52.037 -0.057 0.000 0.616 48 A CB -0.413 18.555 19.000 -0.054 0.000 0.823 48 A HN 0.143 nan 8.150 nan 0.000 0.442 49 L N 0.293 121.497 121.223 -0.031 0.000 2.017 49 L HA -0.186 4.155 4.340 0.001 0.000 0.208 49 L C 2.426 179.312 176.870 0.026 0.000 1.073 49 L CA 2.602 57.445 54.840 0.005 0.000 0.745 49 L CB -0.726 41.342 42.059 0.014 0.000 0.894 49 L HN 0.664 nan 8.230 nan 0.000 0.432 50 E N -1.180 119.040 120.200 0.034 0.000 2.058 50 E HA -0.345 4.006 4.350 0.001 0.000 0.194 50 E C 2.152 178.781 176.600 0.048 0.000 0.997 50 E CA 1.575 58.014 56.400 0.066 0.000 0.801 50 E CB -0.119 29.649 29.700 0.113 0.000 0.746 50 E HN 0.550 nan 8.360 nan 0.000 0.450 51 Q N 0.824 120.642 119.800 0.029 0.000 2.124 51 Q HA -0.194 4.146 4.340 0.001 0.000 0.202 51 Q C 1.909 177.922 176.000 0.023 0.000 0.977 51 Q CA 2.003 57.821 55.803 0.024 0.000 0.850 51 Q CB -0.078 28.667 28.738 0.011 0.000 0.901 51 Q HN 0.409 nan 8.270 nan 0.000 0.429 52 E N -0.723 119.489 120.200 0.020 0.000 2.076 52 E HA -0.038 4.313 4.350 0.001 0.000 0.190 52 E C -0.325 176.290 176.600 0.026 0.000 0.979 52 E CA 0.319 56.731 56.400 0.021 0.000 0.807 52 E CB 0.194 29.905 29.700 0.019 0.000 0.761 52 E HN 0.333 nan 8.360 nan 0.000 0.454 53 L N 2.630 123.872 121.223 0.031 0.000 2.262 53 L HA 0.239 4.579 4.340 0.001 0.000 0.288 53 L C -1.715 175.176 176.870 0.036 0.000 1.035 53 L CA -1.739 53.121 54.840 0.033 0.000 0.820 53 L CB 1.356 43.438 42.059 0.039 0.000 1.204 53 L HN 0.003 nan 8.230 nan 0.000 0.424 54 P HA -0.126 nan 4.420 nan 0.000 0.218 54 P C 1.363 178.683 177.300 0.033 0.000 1.149 54 P CA 0.988 64.109 63.100 0.035 0.000 0.817 54 P CB 0.286 32.003 31.700 0.029 0.000 0.785 55 G N -0.679 108.134 108.800 0.022 0.000 2.679 55 G HA2 0.184 4.144 3.960 0.001 0.000 0.212 55 G HA3 0.184 4.144 3.960 0.001 0.000 0.212 55 G C 0.590 175.484 174.900 -0.011 0.000 1.137 55 G CA 0.435 45.536 45.100 0.001 0.000 0.787 55 G HN 0.524 nan 8.290 nan 0.000 0.534 56 A N -0.128 122.706 122.820 0.022 0.000 2.337 56 A HA 0.752 5.073 4.320 0.001 0.000 0.329 56 A C -0.514 177.115 177.584 0.076 0.000 1.146 56 A CA -0.467 51.591 52.037 0.035 0.000 0.800 56 A CB 1.833 20.866 19.000 0.055 0.000 1.220 56 A HN 0.878 nan 8.150 nan 0.000 0.472 57 V N -0.667 119.306 119.914 0.099 0.000 2.876 57 V HA 0.827 4.947 4.120 0.001 0.000 0.312 57 V C -0.858 175.346 176.094 0.183 0.000 1.085 57 V CA -0.846 61.547 62.300 0.155 0.000 0.945 57 V CB 1.505 33.447 31.823 0.199 0.000 1.017 57 V HN 0.970 nan 8.190 nan 0.000 0.428 58 F N 4.486 124.464 119.950 0.048 0.000 2.415 58 F HA 0.814 5.341 4.527 0.000 0.000 0.348 58 F C -0.540 175.279 175.800 0.030 0.000 1.119 58 F CA -1.295 56.725 58.000 0.034 0.000 1.069 58 F CB 1.107 40.122 39.000 0.026 0.000 1.124 58 F HN 0.522 nan 8.300 nan 0.000 0.472 59 I N 7.703 127.782 120.570 -0.819 0.000 2.410 59 I HA 0.207 4.378 4.170 0.001 0.000 0.286 59 I C -0.982 174.488 176.117 -1.077 0.000 1.009 59 I CA -1.222 59.614 61.300 -0.774 0.000 1.111 59 I CB 1.678 39.483 38.000 -0.324 0.000 1.262 59 I HN 0.481 nan 8.210 nan 0.000 0.443 60 L N 7.634 128.276 121.223 -0.968 0.000 2.534 60 L HA 0.197 4.537 4.340 0.001 0.000 0.271 60 L C -0.513 176.232 176.870 -0.209 0.000 1.178 60 L CA 0.668 55.243 54.840 -0.441 0.000 0.907 60 L CB 0.395 42.395 42.059 -0.098 0.000 1.164 60 L HN 0.800 nan 8.230 nan 0.000 0.482 61 C N 5.791 125.033 119.300 -0.097 0.000 2.989 61 C HA 0.308 4.769 4.460 0.001 0.000 0.397 61 C C -1.053 173.940 174.990 0.004 0.000 1.022 61 C CA -1.020 57.966 59.018 -0.053 0.000 1.232 61 C CB 0.952 28.644 27.740 -0.079 0.000 1.638 61 C HN 0.899 nan 8.230 nan 0.000 0.534 62 D N 3.496 123.902 120.400 0.010 0.000 2.359 62 D HA 0.224 4.865 4.640 0.001 0.000 0.230 62 D C 1.305 177.619 176.300 0.023 0.000 1.118 62 D CA -0.045 53.971 54.000 0.025 0.000 0.844 62 D CB 1.896 42.711 40.800 0.026 0.000 1.059 62 D HN 0.688 nan 8.370 nan 0.000 0.493 63 V N 2.104 122.037 119.914 0.031 0.000 3.078 63 V HA -0.132 3.989 4.120 0.001 0.000 0.265 63 V C 1.930 178.050 176.094 0.044 0.000 1.122 63 V CA 1.866 64.186 62.300 0.034 0.000 1.141 63 V CB -1.268 30.579 31.823 0.041 0.000 0.735 63 V HN 0.648 nan 8.190 nan 0.000 0.498 64 T N -3.203 111.377 114.554 0.044 0.000 3.118 64 T HA 0.074 4.425 4.350 0.001 0.000 0.260 64 T C 0.882 175.605 174.700 0.038 0.000 1.139 64 T CA 0.482 62.610 62.100 0.046 0.000 1.085 64 T CB -0.190 68.706 68.868 0.045 0.000 0.934 64 T HN 0.483 nan 8.240 nan 0.000 0.518 65 Q N 1.102 120.920 119.800 0.030 0.000 2.400 65 Q HA 0.362 4.702 4.340 0.001 0.000 0.255 65 Q C 0.897 176.909 176.000 0.020 0.000 1.008 65 Q CA -0.296 55.521 55.803 0.023 0.000 0.841 65 Q CB 1.323 30.070 28.738 0.016 0.000 1.220 65 Q HN 0.342 nan 8.270 nan 0.000 0.474 66 E N 2.203 122.417 120.200 0.024 0.000 2.085 66 E HA -0.223 4.128 4.350 0.001 0.000 0.194 66 E C 0.235 176.840 176.600 0.009 0.000 0.994 66 E CA 1.239 57.653 56.400 0.022 0.000 0.801 66 E CB 0.465 30.183 29.700 0.030 0.000 0.743 66 E HN 0.678 nan 8.360 nan 0.000 0.453 67 D N 0.436 120.840 120.400 0.006 0.000 2.183 67 D HA -0.113 4.528 4.640 0.001 0.000 0.203 67 D C 1.393 177.686 176.300 -0.011 0.000 0.969 67 D CA 0.735 54.734 54.000 -0.002 0.000 0.842 67 D CB -0.177 40.622 40.800 -0.002 0.000 0.957 67 D HN 0.129 nan 8.370 nan 0.000 0.484 68 D N -0.072 120.322 120.400 -0.010 0.000 2.144 68 D HA -0.100 4.541 4.640 0.001 0.000 0.199 68 D C 2.235 178.519 176.300 -0.028 0.000 0.984 68 D CA 0.421 54.408 54.000 -0.021 0.000 0.834 68 D CB -0.130 40.661 40.800 -0.014 0.000 0.955 68 D HN 0.091 nan 8.370 nan 0.000 0.465 69 V N 0.744 120.648 119.914 -0.017 0.000 2.379 69 V HA -0.174 3.946 4.120 0.001 0.000 0.245 69 V C 2.246 178.324 176.094 -0.027 0.000 1.044 69 V CA 1.318 63.605 62.300 -0.021 0.000 1.036 69 V CB -0.330 31.488 31.823 -0.009 0.000 0.664 69 V HN 0.146 nan 8.190 nan 0.000 0.453 70 K N -0.023 120.366 120.400 -0.018 0.000 2.063 70 K HA -0.174 4.147 4.320 0.001 0.000 0.208 70 K C 2.268 178.849 176.600 -0.031 0.000 1.048 70 K CA 1.984 58.262 56.287 -0.016 0.000 0.928 70 K CB -0.487 32.009 32.500 -0.007 0.000 0.713 70 K HN 0.435 nan 8.250 nan 0.000 0.442 71 T N 2.034 116.566 114.554 -0.037 0.000 2.746 71 T HA -0.142 4.209 4.350 0.001 0.000 0.267 71 T C 1.786 176.443 174.700 -0.071 0.000 1.039 71 T CA 1.179 63.248 62.100 -0.051 0.000 1.142 71 T CB -0.231 68.607 68.868 -0.050 0.000 0.866 71 T HN 0.142 nan 8.240 nan 0.000 0.444 72 L N 1.288 122.468 121.223 -0.073 0.000 1.989 72 L HA -0.088 4.253 4.340 0.001 0.000 0.211 72 L C 2.421 179.233 176.870 -0.096 0.000 1.071 72 L CA 1.668 56.456 54.840 -0.086 0.000 0.749 72 L CB -0.719 41.294 42.059 -0.078 0.000 0.890 72 L HN 0.064 nan 8.230 nan 0.000 0.431 73 V N -0.792 119.064 119.914 -0.097 0.000 2.295 73 V HA -0.267 3.854 4.120 0.001 0.000 0.246 73 V C 2.621 178.590 176.094 -0.209 0.000 1.049 73 V CA 1.934 64.144 62.300 -0.150 0.000 1.024 73 V CB -0.699 31.059 31.823 -0.108 0.000 0.648 73 V HN 0.530 nan 8.190 nan 0.000 0.447 74 S N -0.736 114.881 115.700 -0.138 0.000 2.368 74 S HA -0.186 4.285 4.470 0.001 0.000 0.225 74 S C 2.012 176.529 174.600 -0.137 0.000 1.030 74 S CA 1.249 59.373 58.200 -0.126 0.000 0.999 74 S CB -0.282 62.879 63.200 -0.065 0.000 0.844 74 S HN 0.578 nan 8.310 nan 0.000 0.459 75 E N 0.885 121.010 120.200 -0.125 0.000 2.106 75 E HA -0.070 4.281 4.350 0.001 0.000 0.192 75 E C 2.255 178.758 176.600 -0.161 0.000 0.984 75 E CA 1.149 57.467 56.400 -0.137 0.000 0.806 75 E CB -0.771 28.857 29.700 -0.121 0.000 0.750 75 E HN 0.472 nan 8.360 nan 0.000 0.458 76 T N 1.880 116.362 114.554 -0.119 0.000 2.777 76 T HA -0.080 4.271 4.350 0.001 0.000 0.266 76 T C 1.954 176.615 174.700 -0.065 0.000 1.040 76 T CA 0.644 62.729 62.100 -0.025 0.000 1.141 76 T CB 0.008 68.872 68.868 -0.007 0.000 0.868 76 T HN 0.036 nan 8.240 nan 0.000 0.444 77 I N 2.199 122.655 120.570 -0.190 0.000 2.163 77 I HA -0.123 4.047 4.170 0.001 0.000 0.240 77 I C 2.712 178.749 176.117 -0.134 0.000 1.081 77 I CA 1.465 62.642 61.300 -0.205 0.000 1.353 77 I CB -1.041 36.720 38.000 -0.398 0.000 1.054 77 I HN 0.366 nan 8.210 nan 0.000 0.407 78 R N 0.383 120.795 120.500 -0.147 0.000 2.120 78 R HA -0.147 4.194 4.340 0.001 0.000 0.234 78 R C 2.432 178.618 176.300 -0.189 0.000 1.123 78 R CA 1.393 57.415 56.100 -0.130 0.000 0.975 78 R CB -0.628 29.604 30.300 -0.112 0.000 0.866 78 R HN 0.016 nan 8.270 nan 0.000 0.446 79 R N -0.443 119.868 120.500 -0.315 0.000 2.080 79 R HA 0.099 4.440 4.340 0.001 0.000 0.222 79 R C 1.283 177.205 176.300 -0.630 0.000 1.107 79 R CA 1.492 57.245 56.100 -0.578 0.000 0.980 79 R CB -0.553 29.192 30.300 -0.924 0.000 0.879 79 R HN 0.507 nan 8.270 nan 0.000 0.439 80 F N -1.513 118.401 119.950 -0.060 0.000 2.724 80 F HA 0.456 4.983 4.527 0.001 0.000 0.306 80 F C 1.911 177.684 175.800 -0.044 0.000 1.100 80 F CA 0.202 58.173 58.000 -0.049 0.000 1.255 80 F CB 0.382 39.348 39.000 -0.056 0.000 1.072 80 F HN 0.389 nan 8.300 nan 0.000 0.589 81 G N 1.134 109.975 108.800 0.068 0.000 2.184 81 G HA2 -0.232 3.729 3.960 0.001 0.000 0.264 81 G HA3 -0.232 3.729 3.960 0.001 0.000 0.264 81 G C 0.327 175.259 174.900 0.054 0.000 0.975 81 G CA 0.465 45.590 45.100 0.043 0.000 0.642 81 G HN 0.600 nan 8.290 nan 0.000 0.536 82 R N -2.198 118.337 120.500 0.057 0.000 2.712 82 R HA 0.850 5.191 4.340 0.001 0.000 0.272 82 R C -1.947 174.359 176.300 0.009 0.000 1.032 82 R CA -0.342 55.785 56.100 0.045 0.000 0.874 82 R CB 1.226 31.555 30.300 0.048 0.000 1.256 82 R HN 1.592 nan 8.270 nan 0.000 0.468 83 L N 0.848 122.075 121.223 0.008 0.000 2.482 83 L HA 0.651 4.992 4.340 0.001 0.000 0.269 83 L C -0.950 175.914 176.870 -0.010 0.000 0.967 83 L CA 0.005 54.830 54.840 -0.026 0.000 0.851 83 L CB 2.384 44.412 42.059 -0.052 0.000 1.242 83 L HN 0.932 nan 8.230 nan 0.000 0.404 84 D N 2.113 122.487 120.400 -0.044 0.000 2.380 84 D HA 0.252 4.892 4.640 0.001 0.000 0.212 84 D C -0.205 176.065 176.300 -0.049 0.000 1.021 84 D CA 0.639 54.619 54.000 -0.033 0.000 0.884 84 D CB 0.579 41.360 40.800 -0.032 0.000 1.001 84 D HN 0.422 nan 8.370 nan 0.000 0.506 85 C N 0.544 119.783 119.300 -0.102 0.000 2.811 85 C HA 0.600 5.061 4.460 0.001 0.000 0.352 85 C C -1.667 173.230 174.990 -0.155 0.000 1.098 85 C CA -0.572 58.373 59.018 -0.122 0.000 1.295 85 C CB 0.600 28.240 27.740 -0.166 0.000 1.758 85 C HN -0.058 nan 8.230 nan 0.000 0.488 86 V N 6.222 126.077 119.914 -0.097 0.000 2.378 86 V HA 0.489 4.610 4.120 0.001 0.000 0.288 86 V C -0.228 175.834 176.094 -0.053 0.000 1.016 86 V CA -0.391 61.859 62.300 -0.083 0.000 0.840 86 V CB 1.663 33.456 31.823 -0.050 0.000 0.994 86 V HN 0.725 nan 8.190 nan 0.000 0.431 87 V N 4.943 124.822 119.914 -0.058 0.000 2.311 87 V HA 0.370 4.491 4.120 0.001 0.000 0.275 87 V C 0.236 176.343 176.094 0.023 0.000 1.022 87 V CA -0.737 61.568 62.300 0.009 0.000 0.830 87 V CB 1.150 33.002 31.823 0.049 0.000 1.012 87 V HN 0.793 nan 8.190 nan 0.000 0.452 88 N N 4.122 122.842 118.700 0.034 0.000 2.555 88 N HA 0.111 4.852 4.740 0.001 0.000 0.244 88 N C 0.713 176.259 175.510 0.059 0.000 1.114 88 N CA 0.111 53.185 53.050 0.040 0.000 0.963 88 N CB 0.808 39.317 38.487 0.036 0.000 1.276 88 N HN 0.779 nan 8.380 nan 0.000 0.510 89 N N 1.042 119.782 118.700 0.067 0.000 2.227 89 N HA 0.071 4.811 4.740 0.001 0.000 0.196 89 N C 0.145 175.711 175.510 0.092 0.000 1.142 89 N CA -0.301 52.799 53.050 0.084 0.000 0.887 89 N CB 0.412 38.954 38.487 0.091 0.000 1.022 89 N HN 0.379 nan 8.380 nan 0.000 0.500 90 A N 0.017 122.887 122.820 0.083 0.000 2.561 90 A HA 0.498 4.819 4.320 0.001 0.000 0.234 90 A C 0.691 178.340 177.584 0.109 0.000 1.055 90 A CA 0.810 52.901 52.037 0.090 0.000 0.756 90 A CB -0.567 18.478 19.000 0.075 0.000 0.986 90 A HN 0.509 nan 8.150 nan 0.000 0.505 91 G N 0.265 109.149 108.800 0.139 0.000 2.368 91 G HA2 0.463 4.423 3.960 0.001 0.000 0.301 91 G HA3 0.463 4.423 3.960 0.001 0.000 0.301 91 G C -1.577 173.492 174.900 0.283 0.000 1.640 91 G CA -0.671 44.543 45.100 0.191 0.000 0.941 91 G HN 1.364 nan 8.290 nan 0.000 0.695 92 H N 0.686 119.871 119.070 0.191 0.000 2.529 92 H HA 0.647 5.204 4.556 0.002 0.000 0.348 92 H C -1.013 174.456 175.328 0.234 0.000 1.079 92 H CA -0.791 55.361 56.048 0.174 0.000 1.198 92 H CB 1.472 31.303 29.762 0.116 0.000 1.521 92 H HN 0.543 nan 8.280 nan 0.000 0.514 93 H N 6.754 125.726 119.070 -0.163 0.000 2.640 93 H HA 0.307 4.864 4.556 0.001 0.000 0.297 93 H C -2.393 172.482 175.328 -0.755 0.000 1.073 93 H CA -2.202 53.449 56.048 -0.662 0.000 1.305 93 H CB 0.622 29.950 29.762 -0.722 0.000 1.404 93 H HN 0.534 nan 8.280 nan 0.000 0.459 94 P HA 0.132 nan 4.420 nan 0.000 0.273 94 P C -2.426 174.825 177.300 -0.081 0.000 1.250 94 P CA -1.128 61.767 63.100 -0.342 0.000 0.793 94 P CB -0.020 31.558 31.700 -0.203 0.000 1.011 95 P HA 0.173 nan 4.420 nan 0.000 0.271 95 P C -2.489 174.800 177.300 -0.019 0.000 1.244 95 P CA -1.175 61.904 63.100 -0.035 0.000 0.793 95 P CB -1.288 30.398 31.700 -0.023 0.000 0.984 96 P HA 0.129 nan 4.420 nan 0.000 0.268 96 P C -0.687 176.605 177.300 -0.013 0.000 1.204 96 P CA 0.543 63.640 63.100 -0.005 0.000 0.768 96 P CB 0.239 31.934 31.700 -0.009 0.000 0.842 97 Q N 0.447 120.237 119.800 -0.017 0.000 2.289 97 Q HA 0.634 4.975 4.340 0.001 0.000 0.270 97 Q C 0.019 176.006 176.000 -0.022 0.000 1.038 97 Q CA -0.987 54.802 55.803 -0.022 0.000 0.812 97 Q CB 1.698 30.415 28.738 -0.035 0.000 1.300 97 Q HN 0.381 nan 8.270 nan 0.000 0.427 98 R N 2.071 122.562 120.500 -0.015 0.000 2.694 98 R HA 0.216 4.557 4.340 0.001 0.000 0.268 98 R C -2.031 174.259 176.300 -0.017 0.000 1.061 98 R CA -0.821 55.271 56.100 -0.013 0.000 1.133 98 R CB -1.294 29.003 30.300 -0.007 0.000 1.020 98 R HN 0.438 nan 8.270 nan 0.000 0.475 99 P HA -0.187 nan 4.420 nan 0.000 0.215 99 P C 0.477 177.775 177.300 -0.004 0.000 1.153 99 P CA 1.449 64.539 63.100 -0.016 0.000 0.853 99 P CB 0.238 31.934 31.700 -0.006 0.000 0.788 100 E N -0.090 120.111 120.200 0.001 0.000 2.209 100 E HA -0.183 4.168 4.350 0.001 0.000 0.196 100 E C 1.429 178.032 176.600 0.006 0.000 0.993 100 E CA 1.088 57.491 56.400 0.006 0.000 0.819 100 E CB -0.693 29.010 29.700 0.005 0.000 0.745 100 E HN 0.510 nan 8.360 nan 0.000 0.477 101 E N 0.288 120.487 120.200 -0.001 0.000 2.474 101 E HA 0.036 4.387 4.350 0.001 0.000 0.195 101 E C 0.186 176.785 176.600 -0.002 0.000 1.039 101 E CA 0.249 56.648 56.400 -0.000 0.000 0.881 101 E CB 0.382 30.079 29.700 -0.004 0.000 0.970 101 E HN 0.225 nan 8.360 nan 0.000 0.486 102 T N -0.348 114.203 114.554 -0.006 0.000 2.849 102 T HA 0.405 4.756 4.350 0.001 0.000 0.284 102 T C 0.330 175.046 174.700 0.027 0.000 1.004 102 T CA -0.757 61.339 62.100 -0.007 0.000 1.021 102 T CB 1.676 70.516 68.868 -0.046 0.000 1.013 102 T HN 0.012 nan 8.240 nan 0.000 0.527 103 S N -0.063 115.666 115.700 0.049 0.000 2.599 103 S HA 0.699 5.170 4.470 0.001 0.000 0.287 103 S C 1.276 175.954 174.600 0.130 0.000 1.105 103 S CA -0.580 57.664 58.200 0.073 0.000 0.899 103 S CB 1.423 64.656 63.200 0.054 0.000 1.100 103 S HN 1.106 nan 8.310 nan 0.000 0.482 104 A N 1.174 124.068 122.820 0.124 0.000 1.933 104 A HA 0.057 4.378 4.320 0.001 0.000 0.218 104 A C 2.486 180.140 177.584 0.117 0.000 1.175 104 A CA 2.315 54.434 52.037 0.138 0.000 0.628 104 A CB -1.809 17.226 19.000 0.059 0.000 0.814 104 A HN 1.298 nan 8.150 nan 0.000 0.444 105 Q N -1.104 118.745 119.800 0.082 0.000 2.050 105 Q HA -0.006 4.335 4.340 0.001 0.000 0.202 105 Q C 2.459 178.515 176.000 0.094 0.000 0.980 105 Q CA 2.303 58.147 55.803 0.068 0.000 0.840 105 Q CB -1.818 26.949 28.738 0.048 0.000 0.898 105 Q HN 0.860 nan 8.270 nan 0.000 0.424 106 G N -0.799 108.064 108.800 0.104 0.000 2.418 106 G HA2 -0.195 3.766 3.960 0.001 0.000 0.217 106 G HA3 -0.195 3.766 3.960 0.001 0.000 0.217 106 G C 1.494 176.496 174.900 0.169 0.000 1.158 106 G CA 0.927 46.091 45.100 0.107 0.000 0.771 106 G HN 0.616 nan 8.290 nan 0.000 0.545 107 F N 1.099 121.056 119.950 0.013 0.000 2.102 107 F HA -0.086 4.441 4.527 0.000 0.000 0.298 107 F C 3.112 178.914 175.800 0.004 0.000 1.105 107 F CA 1.047 59.051 58.000 0.006 0.000 1.239 107 F CB 0.091 39.091 39.000 0.000 0.000 0.991 107 F HN 0.035 nan 8.300 nan 0.000 0.474 108 R N 0.092 120.701 120.500 0.181 0.000 2.091 108 R HA -0.249 4.092 4.340 0.001 0.000 0.238 108 R C 2.533 178.881 176.300 0.079 0.000 1.136 108 R CA 1.970 58.100 56.100 0.050 0.000 0.959 108 R CB -1.101 29.203 30.300 0.006 0.000 0.856 108 R HN 0.456 nan 8.270 nan 0.000 0.437 109 Q N 0.925 120.784 119.800 0.099 0.000 2.119 109 Q HA -0.089 4.251 4.340 0.001 0.000 0.201 109 Q C 2.045 178.111 176.000 0.110 0.000 0.972 109 Q CA 1.614 57.471 55.803 0.090 0.000 0.847 109 Q CB -0.632 28.158 28.738 0.087 0.000 0.903 109 Q HN 0.289 nan 8.270 nan 0.000 0.433 110 L N -0.250 121.059 121.223 0.143 0.000 2.093 110 L HA 0.027 4.368 4.340 0.001 0.000 0.208 110 L C 2.462 179.411 176.870 0.132 0.000 1.085 110 L CA 1.416 56.343 54.840 0.145 0.000 0.755 110 L CB -0.301 41.837 42.059 0.132 0.000 0.904 110 L HN 0.486 nan 8.230 nan 0.000 0.435 111 L N -0.779 120.534 121.223 0.150 0.000 2.079 111 L HA -0.205 4.136 4.340 0.001 0.000 0.210 111 L C 2.622 179.523 176.870 0.052 0.000 1.081 111 L CA 1.142 56.035 54.840 0.089 0.000 0.752 111 L CB -0.652 41.432 42.059 0.042 0.000 0.896 111 L HN 0.295 nan 8.230 nan 0.000 0.433 112 E N -0.161 120.072 120.200 0.054 0.000 2.058 112 E HA -0.250 4.101 4.350 0.001 0.000 0.194 112 E C 2.173 178.810 176.600 0.062 0.000 0.997 112 E CA 1.352 57.779 56.400 0.046 0.000 0.801 112 E CB -0.276 29.450 29.700 0.044 0.000 0.746 112 E HN 0.314 nan 8.360 nan 0.000 0.450 113 L N 1.477 122.747 121.223 0.080 0.000 2.007 113 L HA -0.111 4.229 4.340 0.001 0.000 0.205 113 L C 1.710 178.632 176.870 0.086 0.000 1.073 113 L CA 1.562 56.456 54.840 0.089 0.000 0.744 113 L CB -0.353 41.777 42.059 0.117 0.000 0.898 113 L HN -0.014 nan 8.230 nan 0.000 0.435 114 N N -1.273 117.477 118.700 0.083 0.000 2.354 114 N HA -0.073 4.668 4.740 0.001 0.000 0.179 114 N C 1.400 176.932 175.510 0.036 0.000 1.021 114 N CA 1.148 54.232 53.050 0.057 0.000 0.887 114 N CB 0.085 38.581 38.487 0.015 0.000 0.974 114 N HN 0.277 nan 8.380 nan 0.000 0.437 115 L N -0.532 120.715 121.223 0.040 0.000 2.541 115 L HA 0.322 4.663 4.340 0.001 0.000 0.187 115 L C 1.517 178.427 176.870 0.067 0.000 1.098 115 L CA 0.701 55.563 54.840 0.036 0.000 0.846 115 L CB -0.482 41.583 42.059 0.010 0.000 1.151 115 L HN -0.064 nan 8.230 nan 0.000 0.492 116 L N -0.152 121.103 121.223 0.054 0.000 2.217 116 L HA 0.007 4.348 4.340 0.001 0.000 0.211 116 L C 2.338 179.303 176.870 0.158 0.000 1.107 116 L CA 1.040 55.931 54.840 0.085 0.000 0.783 116 L CB -1.198 40.870 42.059 0.015 0.000 0.919 116 L HN 0.497 nan 8.230 nan 0.000 0.442 117 G N -0.143 108.720 108.800 0.106 0.000 2.421 117 G HA2 -0.236 3.725 3.960 0.001 0.000 0.216 117 G HA3 -0.236 3.725 3.960 0.001 0.000 0.216 117 G C 1.577 176.530 174.900 0.088 0.000 1.171 117 G CA 1.238 46.393 45.100 0.091 0.000 0.775 117 G HN 0.246 nan 8.290 nan 0.000 0.543 118 T N -0.031 114.578 114.554 0.091 0.000 2.684 118 T HA -0.208 4.142 4.350 0.001 0.000 0.267 118 T C 1.952 176.705 174.700 0.089 0.000 1.036 118 T CA 1.503 63.648 62.100 0.076 0.000 1.148 118 T CB -0.377 68.535 68.868 0.074 0.000 0.863 118 T HN 0.433 nan 8.240 nan 0.000 0.436 119 Y N 1.852 122.155 120.300 0.005 0.000 2.145 119 Y HA -0.195 4.356 4.550 0.001 0.000 0.286 119 Y C 2.590 178.491 175.900 0.002 0.000 1.145 119 Y CA 1.776 59.877 58.100 0.002 0.000 1.148 119 Y CB -0.803 37.657 38.460 -0.000 0.000 0.981 119 Y HN 0.078 nan 8.280 nan 0.000 0.507 120 T N 1.434 116.019 114.554 0.051 0.000 2.708 120 T HA -0.192 4.159 4.350 0.001 0.000 0.266 120 T C 1.762 176.394 174.700 -0.113 0.000 1.037 120 T CA 1.587 63.647 62.100 -0.067 0.000 1.146 120 T CB -0.674 68.251 68.868 0.094 0.000 0.865 120 T HN 0.338 nan 8.240 nan 0.000 0.435 121 L N 1.085 122.279 121.223 -0.049 0.000 2.046 121 L HA -0.088 4.253 4.340 0.001 0.000 0.208 121 L C 2.489 179.316 176.870 -0.072 0.000 1.077 121 L CA 1.883 56.694 54.840 -0.047 0.000 0.747 121 L CB -1.223 40.824 42.059 -0.021 0.000 0.896 121 L HN 0.207 nan 8.230 nan 0.000 0.432 122 T N -0.533 113.966 114.554 -0.091 0.000 2.684 122 T HA -0.259 4.092 4.350 0.001 0.000 0.267 122 T C 1.885 176.501 174.700 -0.140 0.000 1.036 122 T CA 1.825 63.867 62.100 -0.095 0.000 1.148 122 T CB -0.251 68.568 68.868 -0.082 0.000 0.863 122 T HN 0.333 nan 8.240 nan 0.000 0.436 123 K N 0.681 120.931 120.400 -0.250 0.000 2.032 123 K HA -0.040 4.281 4.320 0.001 0.000 0.209 123 K C 2.175 178.684 176.600 -0.153 0.000 1.048 123 K CA 1.236 57.358 56.287 -0.274 0.000 0.927 123 K CB -0.292 31.913 32.500 -0.493 0.000 0.712 123 K HN 0.289 nan 8.250 nan 0.000 0.441 124 L N -0.108 121.050 121.223 -0.108 0.000 2.217 124 L HA -0.045 4.296 4.340 0.001 0.000 0.211 124 L C 2.412 179.320 176.870 0.063 0.000 1.107 124 L CA 0.780 55.606 54.840 -0.023 0.000 0.783 124 L CB -0.271 41.780 42.059 -0.014 0.000 0.919 124 L HN 0.275 nan 8.230 nan 0.000 0.442 125 A N -0.221 122.619 122.820 0.033 0.000 2.021 125 A HA -0.027 4.294 4.320 0.001 0.000 0.216 125 A C 2.212 179.856 177.584 0.100 0.000 1.163 125 A CA 0.601 52.698 52.037 0.101 0.000 0.676 125 A CB -0.345 18.664 19.000 0.015 0.000 0.818 125 A HN 0.296 nan 8.150 nan 0.000 0.453 126 L N -0.276 120.934 121.223 -0.023 0.000 2.042 126 L HA -0.128 4.213 4.340 0.001 0.000 0.210 126 L C -0.593 176.180 176.870 -0.161 0.000 1.076 126 L CA 1.448 56.230 54.840 -0.097 0.000 0.749 126 L CB -1.128 40.844 42.059 -0.146 0.000 0.893 126 L HN 0.241 nan 8.230 nan 0.000 0.432 127 P HA -0.195 nan 4.420 nan 0.000 0.218 127 P C 0.900 177.981 177.300 -0.365 0.000 1.148 127 P CA 1.580 64.465 63.100 -0.358 0.000 0.822 127 P CB -0.036 31.373 31.700 -0.485 0.000 0.784 128 Y N -1.437 118.813 120.300 -0.083 0.000 2.314 128 Y HA 0.022 4.573 4.550 0.002 0.000 0.294 128 Y C 2.298 178.165 175.900 -0.056 0.000 1.119 128 Y CA 0.457 58.523 58.100 -0.058 0.000 1.179 128 Y CB -1.097 37.335 38.460 -0.046 0.000 1.025 128 Y HN -0.197 nan 8.280 nan 0.000 0.541 129 L N -0.191 121.079 121.223 0.079 0.000 2.083 129 L HA -0.233 4.108 4.340 0.001 0.000 0.209 129 L C 2.381 179.245 176.870 -0.011 0.000 1.083 129 L CA 1.401 56.253 54.840 0.020 0.000 0.752 129 L CB -0.458 41.597 42.059 -0.006 0.000 0.899 129 L HN 0.142 nan 8.230 nan 0.000 0.433 130 R N 0.384 120.843 120.500 -0.068 0.000 2.091 130 R HA -0.184 4.157 4.340 0.001 0.000 0.238 130 R C 2.727 179.018 176.300 -0.015 0.000 1.136 130 R CA 1.943 57.998 56.100 -0.074 0.000 0.959 130 R CB -0.546 29.616 30.300 -0.230 0.000 0.856 130 R HN 0.342 nan 8.270 nan 0.000 0.437 131 K N 0.654 121.040 120.400 -0.022 0.000 2.097 131 K HA -0.085 4.236 4.320 0.001 0.000 0.205 131 K C 1.904 178.521 176.600 0.028 0.000 1.050 131 K CA 1.805 58.095 56.287 0.006 0.000 0.938 131 K CB -0.708 31.796 32.500 0.007 0.000 0.718 131 K HN 0.444 nan 8.250 nan 0.000 0.442 132 S N -0.344 115.377 115.700 0.034 0.000 2.575 132 S HA 0.044 4.514 4.470 0.001 0.000 0.215 132 S C 0.498 175.115 174.600 0.028 0.000 0.966 132 S CA 0.425 58.645 58.200 0.033 0.000 0.911 132 S CB -0.101 63.119 63.200 0.034 0.000 0.780 132 S HN 0.541 nan 8.310 nan 0.000 0.514 133 Q N 0.845 120.663 119.800 0.030 0.000 2.435 133 Q HA -0.136 4.205 4.340 0.001 0.000 0.312 133 Q C 0.627 176.642 176.000 0.025 0.000 1.333 133 Q CA 0.389 56.212 55.803 0.034 0.000 0.883 133 Q CB -2.147 26.614 28.738 0.038 0.000 1.170 133 Q HN 0.785 nan 8.270 nan 0.000 0.443 134 G N 1.132 109.943 108.800 0.017 0.000 2.489 134 G HA2 0.420 4.381 3.960 0.001 0.000 0.271 134 G HA3 0.420 4.381 3.960 0.001 0.000 0.271 134 G C 0.111 175.015 174.900 0.007 0.000 1.427 134 G CA 0.250 45.355 45.100 0.009 0.000 1.057 134 G HN 0.552 nan 8.290 nan 0.000 0.532 135 N N -3.611 115.089 118.700 -0.000 0.000 2.708 135 N HA 0.509 5.250 4.740 0.001 0.000 0.257 135 N C -1.675 173.833 175.510 -0.004 0.000 1.373 135 N CA -0.876 52.175 53.050 0.001 0.000 0.843 135 N CB 2.171 40.661 38.487 0.005 0.000 1.503 135 N HN 0.394 nan 8.380 nan 0.000 0.504 136 V N 0.814 120.729 119.914 0.001 0.000 2.495 136 V HA 0.523 4.644 4.120 0.001 0.000 0.298 136 V C -0.516 175.590 176.094 0.019 0.000 1.031 136 V CA -0.566 61.736 62.300 0.002 0.000 0.871 136 V CB 1.115 32.937 31.823 -0.002 0.000 0.988 136 V HN 0.634 nan 8.190 nan 0.000 0.432 137 I N 4.800 125.389 120.570 0.032 0.000 2.410 137 I HA 0.441 4.612 4.170 0.001 0.000 0.286 137 I C -0.567 175.581 176.117 0.052 0.000 1.009 137 I CA -0.446 60.887 61.300 0.055 0.000 1.111 137 I CB 1.592 39.652 38.000 0.099 0.000 1.262 137 I HN 0.542 nan 8.210 nan 0.000 0.443 138 N N 7.113 125.841 118.700 0.046 0.000 2.421 138 N HA 0.428 5.169 4.740 0.001 0.000 0.285 138 N C -0.651 174.890 175.510 0.053 0.000 1.027 138 N CA -0.559 52.518 53.050 0.045 0.000 0.918 138 N CB 2.376 40.884 38.487 0.035 0.000 1.152 138 N HN 0.350 nan 8.380 nan 0.000 0.485 139 I N 1.221 121.827 120.570 0.060 0.000 2.287 139 I HA 0.159 4.330 4.170 0.001 0.000 0.290 139 I C 1.275 177.426 176.117 0.057 0.000 1.069 139 I CA 0.049 61.390 61.300 0.068 0.000 1.237 139 I CB -0.040 38.011 38.000 0.085 0.000 1.418 139 I HN 0.400 nan 8.210 nan 0.000 0.481 140 S N 4.390 120.117 115.700 0.045 0.000 2.389 140 S HA 0.582 5.053 4.470 0.001 0.000 0.230 140 S C 0.206 174.832 174.600 0.044 0.000 1.197 140 S CA -0.164 58.048 58.200 0.019 0.000 1.092 140 S CB 0.968 64.171 63.200 0.005 0.000 1.050 140 S HN 0.665 nan 8.310 nan 0.000 0.466 141 S N -0.849 114.872 115.700 0.036 0.000 2.543 141 S HA 0.341 4.812 4.470 0.001 0.000 0.274 141 S C -0.054 174.586 174.600 0.065 0.000 1.149 141 S CA -0.543 57.709 58.200 0.087 0.000 0.866 141 S CB 1.028 64.329 63.200 0.167 0.000 1.111 141 S HN 0.602 nan 8.310 nan 0.000 0.457 142 L N 5.431 126.698 121.223 0.074 0.000 2.187 142 L HA -0.022 4.319 4.340 0.001 0.000 0.213 142 L C 2.224 179.132 176.870 0.063 0.000 1.100 142 L CA 2.813 57.688 54.840 0.058 0.000 0.765 142 L CB -0.521 41.569 42.059 0.051 0.000 0.904 142 L HN 0.796 nan 8.230 nan 0.000 0.437 143 V N -3.058 116.914 119.914 0.097 0.000 2.759 143 V HA 0.008 4.129 4.120 0.001 0.000 0.256 143 V C 2.389 178.515 176.094 0.053 0.000 1.080 143 V CA 1.377 63.738 62.300 0.100 0.000 1.101 143 V CB -1.999 29.935 31.823 0.185 0.000 0.698 143 V HN 0.409 nan 8.190 nan 0.000 0.477 144 G N 0.012 108.823 108.800 0.019 0.000 2.432 144 G HA2 -0.077 3.884 3.960 0.001 0.000 0.219 144 G HA3 -0.077 3.884 3.960 0.001 0.000 0.219 144 G C 1.613 176.514 174.900 0.003 0.000 1.135 144 G CA 1.134 46.225 45.100 -0.016 0.000 0.767 144 G HN 0.853 nan 8.290 nan 0.000 0.550 145 A N 0.708 123.538 122.820 0.016 0.000 1.911 145 A HA 0.298 4.618 4.320 0.001 0.000 0.212 145 A C 2.201 179.798 177.584 0.022 0.000 1.189 145 A CA 1.242 53.290 52.037 0.018 0.000 0.639 145 A CB -0.115 18.897 19.000 0.020 0.000 0.839 145 A HN 0.679 nan 8.150 nan 0.000 0.449 146 I N -4.659 115.929 120.570 0.030 0.000 4.154 146 I HA 0.555 4.725 4.170 0.001 0.000 0.334 146 I C 0.854 176.992 176.117 0.035 0.000 1.371 146 I CA 0.099 61.418 61.300 0.032 0.000 1.110 146 I CB 0.061 38.083 38.000 0.037 0.000 1.085 146 I HN 0.413 nan 8.210 nan 0.000 0.398 147 G N 2.319 111.141 108.800 0.038 0.000 2.795 147 G HA2 -0.110 3.851 3.960 0.001 0.000 0.664 147 G HA3 -0.110 3.851 3.960 0.001 0.000 0.664 147 G C -0.889 174.045 174.900 0.057 0.000 1.381 147 G CA 0.016 45.140 45.100 0.040 0.000 0.853 147 G HN 0.922 nan 8.290 nan 0.000 0.545 148 Q N -0.678 119.157 119.800 0.059 0.000 2.472 148 Q HA 0.696 5.037 4.340 0.001 0.000 0.281 148 Q C -0.261 175.769 176.000 0.049 0.000 0.997 148 Q CA -0.303 55.539 55.803 0.066 0.000 0.828 148 Q CB 1.416 30.217 28.738 0.105 0.000 1.443 148 Q HN 2.391 nan 8.270 nan 0.000 0.390 149 A N 2.076 124.922 122.820 0.042 0.000 2.407 149 A HA 0.253 4.574 4.320 0.001 0.000 0.248 149 A C 0.055 177.656 177.584 0.028 0.000 1.082 149 A CA 0.502 52.556 52.037 0.028 0.000 0.785 149 A CB 0.146 19.160 19.000 0.023 0.000 1.020 149 A HN 0.910 nan 8.150 nan 0.000 0.489 150 Q N -1.246 118.561 119.800 0.012 0.000 2.468 150 Q HA -0.246 4.095 4.340 0.001 0.000 0.289 150 Q C 0.237 176.238 176.000 0.002 0.000 1.299 150 Q CA 0.850 56.655 55.803 0.003 0.000 0.838 150 Q CB -2.111 26.631 28.738 0.006 0.000 1.195 150 Q HN 1.658 nan 8.270 nan 0.000 0.456 151 A N -0.671 122.144 122.820 -0.008 0.000 3.019 151 A HA 0.374 4.695 4.320 0.001 0.000 0.202 151 A C 0.725 178.269 177.584 -0.066 0.000 0.924 151 A CA 0.317 52.339 52.037 -0.025 0.000 1.156 151 A CB 0.084 19.103 19.000 0.032 0.000 1.265 151 A HN 0.555 nan 8.150 nan 0.000 0.526 152 V N -0.996 118.848 119.914 -0.116 0.000 2.295 152 V HA -0.057 4.064 4.120 0.001 0.000 0.246 152 V C -0.289 175.602 176.094 -0.338 0.000 1.049 152 V CA 2.452 64.653 62.300 -0.164 0.000 1.024 152 V CB -1.350 30.396 31.823 -0.130 0.000 0.648 152 V HN 0.372 nan 8.190 nan 0.000 0.447 153 P HA -0.148 nan 4.420 nan 0.000 0.215 153 P C 1.737 178.819 177.300 -0.363 0.000 1.157 153 P CA 2.011 64.544 63.100 -0.945 0.000 0.863 153 P CB -0.313 30.883 31.700 -0.839 0.000 0.787 154 Y N 0.339 120.437 120.300 -0.337 0.000 2.145 154 Y HA -0.206 4.345 4.550 0.001 0.000 0.286 154 Y C 2.147 177.933 175.900 -0.189 0.000 1.145 154 Y CA 1.356 59.283 58.100 -0.288 0.000 1.148 154 Y CB -1.009 37.151 38.460 -0.500 0.000 0.981 154 Y HN -0.304 nan 8.280 nan 0.000 0.507 155 V N 0.380 120.231 119.914 -0.105 0.000 2.287 155 V HA -0.367 3.754 4.120 0.001 0.000 0.248 155 V C 2.665 178.691 176.094 -0.114 0.000 1.053 155 V CA 1.871 64.112 62.300 -0.098 0.000 1.027 155 V CB -1.597 30.217 31.823 -0.014 0.000 0.646 155 V HN 0.580 nan 8.190 nan 0.000 0.447 156 A N 0.755 123.533 122.820 -0.071 0.000 1.883 156 A HA -0.276 4.045 4.320 0.001 0.000 0.217 156 A C 2.527 180.119 177.584 0.012 0.000 1.186 156 A CA 2.865 54.925 52.037 0.038 0.000 0.624 156 A CB -1.158 17.987 19.000 0.242 0.000 0.822 156 A HN 0.662 nan 8.150 nan 0.000 0.444 157 T N -2.524 112.004 114.554 -0.042 0.000 2.788 157 T HA -0.127 4.224 4.350 0.001 0.000 0.268 157 T C 1.762 176.370 174.700 -0.153 0.000 1.044 157 T CA 1.533 63.589 62.100 -0.074 0.000 1.139 157 T CB -0.184 68.619 68.868 -0.108 0.000 0.867 157 T HN 0.302 nan 8.240 nan 0.000 0.454 158 K N 1.129 121.367 120.400 -0.270 0.000 2.243 158 K HA 0.238 4.559 4.320 0.001 0.000 0.201 158 K C 2.650 179.188 176.600 -0.104 0.000 1.051 158 K CA 1.011 57.163 56.287 -0.224 0.000 0.970 158 K CB -1.060 31.239 32.500 -0.335 0.000 0.755 158 K HN 0.531 nan 8.250 nan 0.000 0.465 159 G N 1.459 110.212 108.800 -0.079 0.000 2.440 159 G HA2 -0.263 3.698 3.960 0.001 0.000 0.218 159 G HA3 -0.263 3.698 3.960 0.001 0.000 0.218 159 G C 1.684 176.571 174.900 -0.021 0.000 1.154 159 G CA 1.246 46.326 45.100 -0.033 0.000 0.767 159 G HN 0.360 nan 8.290 nan 0.000 0.552 160 A N 0.041 122.848 122.820 -0.022 0.000 1.898 160 A HA 0.110 4.431 4.320 0.001 0.000 0.216 160 A C 2.613 180.192 177.584 -0.008 0.000 1.181 160 A CA 1.760 53.790 52.037 -0.012 0.000 0.620 160 A CB -0.625 18.369 19.000 -0.009 0.000 0.819 160 A HN 0.250 nan 8.150 nan 0.000 0.442 161 V N -0.276 119.627 119.914 -0.018 0.000 2.295 161 V HA -0.233 3.887 4.120 0.001 0.000 0.246 161 V C 2.751 178.847 176.094 0.003 0.000 1.049 161 V CA 2.532 64.830 62.300 -0.004 0.000 1.024 161 V CB -1.201 30.612 31.823 -0.017 0.000 0.648 161 V HN 0.600 nan 8.190 nan 0.000 0.447 162 T N 0.127 114.678 114.554 -0.005 0.000 2.821 162 T HA -0.097 4.254 4.350 0.001 0.000 0.267 162 T C 2.037 176.740 174.700 0.006 0.000 1.046 162 T CA 1.447 63.549 62.100 0.003 0.000 1.139 162 T CB -0.360 68.509 68.868 0.001 0.000 0.871 162 T HN 0.564 nan 8.240 nan 0.000 0.454 163 A N 1.396 124.218 122.820 0.003 0.000 1.877 163 A HA -0.026 4.295 4.320 0.001 0.000 0.216 163 A C 2.311 179.902 177.584 0.012 0.000 1.186 163 A CA 1.604 53.645 52.037 0.006 0.000 0.620 163 A CB -0.723 18.279 19.000 0.003 0.000 0.822 163 A HN 0.469 nan 8.150 nan 0.000 0.443 164 M N -0.523 119.087 119.600 0.017 0.000 2.108 164 M HA -0.163 4.317 4.480 0.001 0.000 0.261 164 M C 2.107 178.425 176.300 0.030 0.000 1.066 164 M CA 2.124 57.443 55.300 0.031 0.000 1.107 164 M CB -0.403 32.224 32.600 0.045 0.000 1.356 164 M HN 0.471 nan 8.290 nan 0.000 0.406 165 T N 0.829 115.397 114.554 0.023 0.000 2.665 165 T HA -0.212 4.138 4.350 0.001 0.000 0.268 165 T C 1.661 176.370 174.700 0.014 0.000 1.035 165 T CA 1.825 63.937 62.100 0.019 0.000 1.151 165 T CB -0.198 68.680 68.868 0.017 0.000 0.862 165 T HN 0.464 nan 8.240 nan 0.000 0.438 166 K N 0.781 121.187 120.400 0.011 0.000 2.062 166 K HA 0.125 4.446 4.320 0.001 0.000 0.205 166 K C 2.714 179.319 176.600 0.009 0.000 1.051 166 K CA 0.986 57.276 56.287 0.005 0.000 0.941 166 K CB -0.264 32.237 32.500 0.002 0.000 0.719 166 K HN 0.270 nan 8.250 nan 0.000 0.440 167 A N 1.424 124.253 122.820 0.015 0.000 1.883 167 A HA -0.164 4.157 4.320 0.001 0.000 0.217 167 A C 2.127 179.727 177.584 0.027 0.000 1.186 167 A CA 1.392 53.442 52.037 0.021 0.000 0.624 167 A CB -0.672 18.343 19.000 0.026 0.000 0.822 167 A HN 0.162 nan 8.150 nan 0.000 0.444 168 L N -0.880 120.360 121.223 0.029 0.000 2.093 168 L HA -0.144 4.196 4.340 0.001 0.000 0.208 168 L C 3.087 179.973 176.870 0.028 0.000 1.085 168 L CA 0.933 55.791 54.840 0.031 0.000 0.755 168 L CB -0.450 41.624 42.059 0.026 0.000 0.904 168 L HN 0.432 nan 8.230 nan 0.000 0.435 169 A N 0.095 122.926 122.820 0.018 0.000 1.917 169 A HA -0.224 4.096 4.320 0.001 0.000 0.219 169 A C 2.244 179.836 177.584 0.014 0.000 1.182 169 A CA 1.710 53.754 52.037 0.010 0.000 0.633 169 A CB -0.788 18.209 19.000 -0.005 0.000 0.819 169 A HN 0.356 nan 8.150 nan 0.000 0.448 170 L N -0.566 120.664 121.223 0.012 0.000 1.994 170 L HA -0.216 4.125 4.340 0.001 0.000 0.208 170 L C 2.285 179.172 176.870 0.028 0.000 1.071 170 L CA 1.694 56.541 54.840 0.011 0.000 0.745 170 L CB -0.692 41.372 42.059 0.008 0.000 0.892 170 L HN 0.338 nan 8.230 nan 0.000 0.431 171 D N -0.271 120.156 120.400 0.045 0.000 2.149 171 D HA -0.170 4.471 4.640 0.001 0.000 0.198 171 D C 1.994 178.378 176.300 0.140 0.000 0.990 171 D CA 1.168 55.213 54.000 0.076 0.000 0.839 171 D CB -0.055 40.791 40.800 0.076 0.000 0.948 171 D HN 0.332 nan 8.370 nan 0.000 0.460 172 E N 0.223 120.504 120.200 0.134 0.000 2.474 172 E HA 0.005 4.356 4.350 0.001 0.000 0.194 172 E C 2.013 178.723 176.600 0.182 0.000 1.041 172 E CA 0.035 56.567 56.400 0.220 0.000 0.874 172 E CB 0.206 29.970 29.700 0.106 0.000 0.914 172 E HN 0.255 nan 8.360 nan 0.000 0.498 173 S N 1.603 117.352 115.700 0.082 0.000 2.382 173 S HA -0.071 4.400 4.470 0.001 0.000 0.228 173 S C -0.485 174.119 174.600 0.007 0.000 1.027 173 S CA 0.735 58.956 58.200 0.036 0.000 0.991 173 S CB -1.465 61.738 63.200 0.005 0.000 0.823 173 S HN 0.159 nan 8.310 nan 0.000 0.469 174 P HA -0.011 nan 4.420 nan 0.000 0.230 174 P C 0.373 177.535 177.300 -0.229 0.000 1.158 174 P CA 0.845 63.840 63.100 -0.174 0.000 0.769 174 P CB -0.347 31.181 31.700 -0.287 0.000 0.807 175 Y N -0.344 119.953 120.300 -0.004 0.000 2.466 175 Y HA 0.322 4.873 4.550 0.002 0.000 0.272 175 Y C 1.928 177.827 175.900 -0.001 0.000 1.169 175 Y CA 0.474 58.570 58.100 -0.006 0.000 1.285 175 Y CB -0.510 37.942 38.460 -0.013 0.000 1.078 175 Y HN 0.023 nan 8.280 nan 0.000 0.523 176 G N 0.735 109.605 108.800 0.116 0.000 2.179 176 G HA2 -0.277 3.684 3.960 0.001 0.000 0.257 176 G HA3 -0.277 3.684 3.960 0.001 0.000 0.257 176 G C -0.262 174.686 174.900 0.080 0.000 1.010 176 G CA 0.283 45.431 45.100 0.081 0.000 0.736 176 G HN 0.143 nan 8.290 nan 0.000 0.513 177 V N 0.659 120.632 119.914 0.098 0.000 2.383 177 V HA 0.463 4.584 4.120 0.001 0.000 0.275 177 V C 0.985 177.103 176.094 0.040 0.000 1.036 177 V CA -0.586 61.749 62.300 0.058 0.000 0.889 177 V CB 1.166 33.014 31.823 0.041 0.000 0.985 177 V HN 0.427 nan 8.190 nan 0.000 0.459 178 R N 3.325 123.837 120.500 0.020 0.000 2.410 178 R HA 0.668 5.008 4.340 0.001 0.000 0.288 178 R C -0.999 175.302 176.300 0.002 0.000 1.051 178 R CA -0.304 55.799 56.100 0.004 0.000 1.021 178 R CB 1.466 31.760 30.300 -0.010 0.000 1.032 178 R HN 0.514 nan 8.270 nan 0.000 0.481 179 V N 3.795 123.708 119.914 -0.002 0.000 2.488 179 V HA 0.354 4.475 4.120 0.001 0.000 0.293 179 V C -0.731 175.364 176.094 0.002 0.000 1.027 179 V CA -0.862 61.440 62.300 0.003 0.000 0.862 179 V CB 1.408 33.235 31.823 0.008 0.000 1.008 179 V HN 0.810 nan 8.190 nan 0.000 0.428 180 N N 2.458 121.163 118.700 0.008 0.000 2.380 180 N HA 0.748 5.489 4.740 0.001 0.000 0.290 180 N C -0.977 174.550 175.510 0.027 0.000 1.236 180 N CA -0.385 52.672 53.050 0.013 0.000 0.780 180 N CB 2.731 41.223 38.487 0.009 0.000 1.438 180 N HN 0.788 nan 8.380 nan 0.000 0.491 181 C N -0.713 118.606 119.300 0.032 0.000 2.802 181 C HA 0.756 5.217 4.460 0.001 0.000 0.307 181 C C -0.519 174.501 174.990 0.050 0.000 1.222 181 C CA -0.827 58.215 59.018 0.040 0.000 1.580 181 C CB -0.041 27.718 27.740 0.031 0.000 2.119 181 C HN 0.656 nan 8.230 nan 0.000 0.479 182 I N 2.633 123.238 120.570 0.058 0.000 2.404 182 I HA 0.409 4.580 4.170 0.001 0.000 0.293 182 I C 0.093 176.243 176.117 0.054 0.000 0.992 182 I CA 0.024 61.361 61.300 0.061 0.000 1.149 182 I CB 2.028 40.072 38.000 0.073 0.000 1.315 182 I HN 0.771 nan 8.210 nan 0.000 0.446 183 S N 7.160 122.889 115.700 0.048 0.000 2.516 183 S HA 0.399 4.870 4.470 0.001 0.000 0.268 183 S C -2.454 172.174 174.600 0.048 0.000 1.251 183 S CA -1.226 57.002 58.200 0.047 0.000 1.153 183 S CB 0.713 63.935 63.200 0.037 0.000 1.009 183 S HN 0.320 nan 8.310 nan 0.000 0.479 184 P HA 0.333 nan 4.420 nan 0.000 0.274 184 P C 0.686 178.015 177.300 0.049 0.000 1.237 184 P CA -0.175 62.954 63.100 0.049 0.000 0.793 184 P CB 0.667 32.401 31.700 0.058 0.000 0.977 185 G N 0.946 109.760 108.800 0.024 0.000 3.365 185 G HA2 0.104 4.065 3.960 0.001 0.000 0.185 185 G HA3 0.104 4.065 3.960 0.001 0.000 0.185 185 G C -0.329 174.565 174.900 -0.010 0.000 1.565 185 G CA -0.233 44.876 45.100 0.015 0.000 0.984 185 G HN 0.419 nan 8.290 nan 0.000 0.604 186 N N 1.539 120.207 118.700 -0.053 0.000 2.415 186 N HA 0.295 5.036 4.740 0.001 0.000 0.250 186 N C -0.609 174.817 175.510 -0.140 0.000 1.127 186 N CA -0.023 52.950 53.050 -0.128 0.000 0.945 186 N CB 0.968 39.353 38.487 -0.170 0.000 1.196 186 N HN 0.088 nan 8.380 nan 0.000 0.499 187 I N 1.520 122.016 120.570 -0.123 0.000 2.377 187 I HA 0.209 4.380 4.170 0.001 0.000 0.293 187 I C 0.408 176.474 176.117 -0.085 0.000 0.987 187 I CA -1.058 60.208 61.300 -0.056 0.000 1.185 187 I CB 0.736 38.741 38.000 0.009 0.000 1.341 187 I HN 0.426 nan 8.210 nan 0.000 0.455 188 W N 7.495 128.666 121.300 -0.215 0.000 2.251 188 W HA 0.301 4.963 4.660 0.003 0.000 0.327 188 W C 0.221 176.728 176.519 -0.021 0.000 1.361 188 W CA 0.584 57.825 57.345 -0.173 0.000 1.234 188 W CB 0.699 30.090 29.460 -0.114 0.000 1.212 188 W HN 0.696 nan 8.180 nan 0.000 0.557 189 T N 2.774 117.030 114.554 -0.497 0.000 2.896 189 T HA 0.402 4.753 4.350 0.001 0.000 0.297 189 T C -2.225 171.814 174.700 -1.102 0.000 1.108 189 T CA -1.857 59.942 62.100 -0.501 0.000 1.004 189 T CB 1.892 70.653 68.868 -0.179 0.000 1.159 189 T HN 0.155 nan 8.240 nan 0.000 0.499 190 P HA -0.096 nan 4.420 nan 0.000 0.216 190 P C 1.730 178.854 177.300 -0.293 0.000 1.150 190 P CA 0.432 63.271 63.100 -0.435 0.000 0.843 190 P CB -0.023 31.611 31.700 -0.109 0.000 0.787 191 L N -1.312 119.788 121.223 -0.205 0.000 1.989 191 L HA -0.129 4.211 4.340 0.001 0.000 0.211 191 L C 2.227 179.000 176.870 -0.161 0.000 1.071 191 L CA 1.738 56.497 54.840 -0.136 0.000 0.749 191 L CB -1.714 40.302 42.059 -0.071 0.000 0.890 191 L HN -0.009 nan 8.230 nan 0.000 0.431 192 W N 0.944 122.039 121.300 -0.341 0.000 2.318 192 W HA -0.299 4.362 4.660 0.002 0.000 0.313 192 W C 2.694 179.028 176.519 -0.309 0.000 1.221 192 W CA 2.535 59.685 57.345 -0.325 0.000 1.266 192 W CB -0.238 28.998 29.460 -0.374 0.000 1.150 192 W HN 0.476 nan 8.180 nan 0.000 0.496 193 E N -0.143 119.890 120.200 -0.278 0.000 2.110 193 E HA -0.273 4.078 4.350 0.001 0.000 0.193 193 E C 1.889 178.344 176.600 -0.241 0.000 0.988 193 E CA 1.752 58.023 56.400 -0.216 0.000 0.804 193 E CB -0.183 29.472 29.700 -0.075 0.000 0.745 193 E HN 0.230 nan 8.360 nan 0.000 0.458 194 E N 0.114 120.180 120.200 -0.222 0.000 2.072 194 E HA -0.063 4.288 4.350 0.001 0.000 0.190 194 E C 1.963 178.433 176.600 -0.216 0.000 0.982 194 E CA 0.834 57.133 56.400 -0.169 0.000 0.803 194 E CB -0.019 29.607 29.700 -0.124 0.000 0.755 194 E HN 0.303 nan 8.360 nan 0.000 0.453 195 L N -0.297 120.751 121.223 -0.292 0.000 2.093 195 L HA -0.092 4.249 4.340 0.001 0.000 0.208 195 L C 2.414 179.047 176.870 -0.395 0.000 1.085 195 L CA 1.012 55.666 54.840 -0.311 0.000 0.755 195 L CB -0.619 41.248 42.059 -0.320 0.000 0.904 195 L HN 0.167 nan 8.230 nan 0.000 0.435 196 A N 0.408 122.857 122.820 -0.620 0.000 1.940 196 A HA -0.181 4.139 4.320 0.001 0.000 0.219 196 A C 2.495 179.887 177.584 -0.320 0.000 1.176 196 A CA 1.728 53.394 52.037 -0.618 0.000 0.631 196 A CB -0.597 17.817 19.000 -0.976 0.000 0.814 196 A HN 0.407 nan 8.150 nan 0.000 0.446 197 A N -0.515 122.159 122.820 -0.244 0.000 2.121 197 A HA 0.091 4.412 4.320 0.001 0.000 0.218 197 A C 1.877 179.391 177.584 -0.117 0.000 1.154 197 A CA 1.220 53.173 52.037 -0.140 0.000 0.679 197 A CB -0.501 18.440 19.000 -0.099 0.000 0.795 197 A HN 0.498 nan 8.150 nan 0.000 0.458 198 L N -0.441 120.699 121.223 -0.138 0.000 2.558 198 L HA 0.093 4.434 4.340 0.001 0.000 0.225 198 L C 0.605 177.415 176.870 -0.100 0.000 1.128 198 L CA -0.462 54.314 54.840 -0.106 0.000 0.868 198 L CB -0.447 41.548 42.059 -0.107 0.000 1.006 198 L HN 0.298 nan 8.230 nan 0.000 0.454 199 M N 0.402 119.931 119.600 -0.119 0.000 2.232 199 M HA 0.108 4.589 4.480 0.001 0.000 0.321 199 M C -0.987 175.273 176.300 -0.066 0.000 1.101 199 M CA -1.788 53.454 55.300 -0.097 0.000 1.181 199 M CB -0.241 32.291 32.600 -0.113 0.000 1.432 199 M HN -0.241 nan 8.290 nan 0.000 0.457 200 P HA -0.102 nan 4.420 nan 0.000 0.216 200 P C -0.136 177.146 177.300 -0.030 0.000 1.150 200 P CA 1.459 64.538 63.100 -0.035 0.000 0.837 200 P CB 0.198 31.882 31.700 -0.028 0.000 0.786 201 D N -2.346 118.036 120.400 -0.030 0.000 2.346 201 D HA 0.175 4.815 4.640 0.001 0.000 0.255 201 D C -2.132 174.151 176.300 -0.028 0.000 1.276 201 D CA -2.362 51.625 54.000 -0.022 0.000 0.941 201 D CB 0.746 41.540 40.800 -0.010 0.000 1.199 201 D HN -0.159 nan 8.370 nan 0.000 0.537 202 P HA -0.140 nan 4.420 nan 0.000 0.215 202 P C 1.438 178.729 177.300 -0.016 0.000 1.153 202 P CA 0.888 63.953 63.100 -0.058 0.000 0.853 202 P CB 0.305 31.968 31.700 -0.062 0.000 0.788 203 R N 0.040 120.544 120.500 0.006 0.000 2.080 203 R HA -0.151 4.190 4.340 0.001 0.000 0.236 203 R C 2.100 178.429 176.300 0.047 0.000 1.137 203 R CA 1.972 58.092 56.100 0.032 0.000 0.943 203 R CB -0.984 29.331 30.300 0.024 0.000 0.846 203 R HN 0.071 nan 8.270 nan 0.000 0.431 204 A N 0.215 123.054 122.820 0.032 0.000 1.902 204 A HA -0.128 4.193 4.320 0.001 0.000 0.217 204 A C 2.204 179.823 177.584 0.058 0.000 1.181 204 A CA 1.932 53.992 52.037 0.039 0.000 0.623 204 A CB -0.527 18.487 19.000 0.023 0.000 0.818 204 A HN 0.490 nan 8.150 nan 0.000 0.443 205 S N -0.227 115.499 115.700 0.044 0.000 2.383 205 S HA -0.077 4.394 4.470 0.001 0.000 0.227 205 S C 1.797 176.507 174.600 0.184 0.000 1.026 205 S CA 1.302 59.543 58.200 0.068 0.000 0.981 205 S CB -0.440 62.746 63.200 -0.023 0.000 0.818 205 S HN 0.529 nan 8.310 nan 0.000 0.472 206 I N 1.209 121.888 120.570 0.181 0.000 2.142 206 I HA -0.178 3.992 4.170 0.001 0.000 0.240 206 I C 2.779 179.062 176.117 0.277 0.000 1.078 206 I CA 1.043 62.554 61.300 0.353 0.000 1.343 206 I CB -0.161 37.986 38.000 0.246 0.000 1.046 206 I HN 0.150 nan 8.210 nan 0.000 0.405 207 R N 0.503 121.102 120.500 0.165 0.000 2.096 207 R HA -0.244 4.097 4.340 0.001 0.000 0.240 207 R C 2.086 178.457 176.300 0.118 0.000 1.139 207 R CA 1.631 57.803 56.100 0.119 0.000 0.952 207 R CB -0.844 29.506 30.300 0.083 0.000 0.854 207 R HN 0.475 nan 8.270 nan 0.000 0.436 208 E N -0.591 119.683 120.200 0.123 0.000 2.097 208 E HA -0.161 4.190 4.350 0.001 0.000 0.196 208 E C 1.925 178.601 176.600 0.126 0.000 1.000 208 E CA 1.470 57.937 56.400 0.112 0.000 0.804 208 E CB -0.265 29.497 29.700 0.103 0.000 0.740 208 E HN 0.477 nan 8.360 nan 0.000 0.454 209 G N 0.227 109.133 108.800 0.177 0.000 2.408 209 G HA2 -0.218 3.743 3.960 0.001 0.000 0.217 209 G HA3 -0.218 3.743 3.960 0.001 0.000 0.217 209 G C 1.502 176.404 174.900 0.002 0.000 1.150 209 G CA 0.627 45.785 45.100 0.098 0.000 0.776 209 G HN 0.169 nan 8.290 nan 0.000 0.542 210 M N -0.148 119.481 119.600 0.049 0.000 2.156 210 M HA 0.170 4.651 4.480 0.001 0.000 0.264 210 M C 2.114 178.439 176.300 0.043 0.000 1.067 210 M CA 0.959 56.273 55.300 0.024 0.000 1.131 210 M CB -0.179 32.452 32.600 0.052 0.000 1.368 210 M HN 0.101 nan 8.290 nan 0.000 0.416 211 L N -0.261 121.013 121.223 0.086 0.000 2.599 211 L HA 0.099 4.440 4.340 0.001 0.000 0.230 211 L C 2.357 179.367 176.870 0.234 0.000 1.141 211 L CA -0.309 54.617 54.840 0.143 0.000 0.877 211 L CB -0.639 41.496 42.059 0.127 0.000 1.009 211 L HN 0.205 nan 8.230 nan 0.000 0.447 212 A N -0.032 122.883 122.820 0.159 0.000 2.121 212 A HA -0.056 4.265 4.320 0.001 0.000 0.218 212 A C 1.008 178.717 177.584 0.208 0.000 1.154 212 A CA 0.774 52.927 52.037 0.194 0.000 0.679 212 A CB -0.141 18.912 19.000 0.089 0.000 0.795 212 A HN 0.464 nan 8.150 nan 0.000 0.458 213 Q N -2.078 117.735 119.800 0.021 0.000 2.397 213 Q HA 0.427 4.768 4.340 0.001 0.000 0.275 213 Q C -2.986 172.713 176.000 -0.502 0.000 1.090 213 Q CA -2.175 53.467 55.803 -0.267 0.000 0.809 213 Q CB 1.052 29.695 28.738 -0.157 0.000 1.362 213 Q HN -0.007 nan 8.270 nan 0.000 0.431 214 P HA -0.104 nan 4.420 nan 0.000 0.216 214 P C 1.321 178.471 177.300 -0.251 0.000 1.150 214 P CA 1.231 63.948 63.100 -0.638 0.000 0.843 214 P CB 0.209 31.608 31.700 -0.502 0.000 0.787 215 L N -2.304 118.801 121.223 -0.196 0.000 2.353 215 L HA -0.030 4.311 4.340 0.001 0.000 0.220 215 L C 1.658 178.482 176.870 -0.076 0.000 1.133 215 L CA 1.127 55.900 54.840 -0.112 0.000 0.798 215 L CB -1.159 40.841 42.059 -0.098 0.000 0.922 215 L HN 0.175 nan 8.230 nan 0.000 0.445 216 G N 0.770 109.528 108.800 -0.070 0.000 2.148 216 G HA2 -0.300 3.661 3.960 0.001 0.000 0.254 216 G HA3 -0.300 3.661 3.960 0.001 0.000 0.254 216 G C 0.279 175.168 174.900 -0.019 0.000 0.981 216 G CA 0.564 45.653 45.100 -0.019 0.000 0.670 216 G HN 0.554 nan 8.290 nan 0.000 0.528 217 R N -1.851 118.623 120.500 -0.043 0.000 2.781 217 R HA 0.823 5.164 4.340 0.001 0.000 0.269 217 R C -0.082 176.178 176.300 -0.068 0.000 1.025 217 R CA -1.316 54.755 56.100 -0.048 0.000 0.914 217 R CB 0.812 31.078 30.300 -0.058 0.000 1.236 217 R HN 0.122 nan 8.270 nan 0.000 0.465 218 M N 0.753 120.305 119.600 -0.079 0.000 2.227 218 M HA 0.346 4.827 4.480 0.001 0.000 0.316 218 M C 0.789 177.052 176.300 -0.062 0.000 1.144 218 M CA -0.265 54.976 55.300 -0.098 0.000 1.121 218 M CB 1.361 33.869 32.600 -0.152 0.000 1.440 218 M HN 0.857 nan 8.290 nan 0.000 0.473 219 G N 0.504 109.275 108.800 -0.050 0.000 2.572 219 G HA2 0.387 4.348 3.960 0.001 0.000 0.261 219 G HA3 0.387 4.348 3.960 0.001 0.000 0.261 219 G C -0.688 174.227 174.900 0.025 0.000 1.197 219 G CA -0.479 44.607 45.100 -0.022 0.000 0.870 219 G HN 0.508 nan 8.290 nan 0.000 0.548 220 Q N -0.041 119.770 119.800 0.018 0.000 2.306 220 Q HA 0.313 4.653 4.340 0.001 0.000 0.265 220 Q C -1.641 174.399 176.000 0.067 0.000 1.022 220 Q CA -2.259 53.575 55.803 0.053 0.000 0.853 220 Q CB 2.019 30.751 28.738 -0.010 0.000 1.327 220 Q HN 0.155 nan 8.270 nan 0.000 0.449 221 P HA -0.199 nan 4.420 nan 0.000 0.216 221 P C 0.709 178.044 177.300 0.058 0.000 1.150 221 P CA 2.103 65.258 63.100 0.092 0.000 0.843 221 P CB 0.234 32.006 31.700 0.120 0.000 0.787 222 A N -0.161 122.685 122.820 0.042 0.000 1.978 222 A HA -0.261 4.060 4.320 0.001 0.000 0.220 222 A C 2.117 179.701 177.584 0.000 0.000 1.170 222 A CA 1.841 53.888 52.037 0.016 0.000 0.636 222 A CB -1.173 17.828 19.000 0.001 0.000 0.810 222 A HN 0.234 nan 8.150 nan 0.000 0.448 223 E N -0.544 119.656 120.200 0.001 0.000 2.107 223 E HA -0.067 4.284 4.350 0.001 0.000 0.191 223 E C 1.922 178.523 176.600 0.002 0.000 0.982 223 E CA 1.013 57.407 56.400 -0.010 0.000 0.809 223 E CB -0.165 29.525 29.700 -0.017 0.000 0.756 223 E HN 0.426 nan 8.360 nan 0.000 0.459 224 V N 0.820 120.746 119.914 0.021 0.000 2.407 224 V HA -0.184 3.936 4.120 0.001 0.000 0.248 224 V C 2.328 178.441 176.094 0.033 0.000 1.055 224 V CA 1.930 64.251 62.300 0.036 0.000 1.049 224 V CB -0.981 30.875 31.823 0.055 0.000 0.662 224 V HN 0.394 nan 8.190 nan 0.000 0.455 225 G N -0.202 108.611 108.800 0.021 0.000 2.418 225 G HA2 -0.195 3.766 3.960 0.001 0.000 0.217 225 G HA3 -0.195 3.766 3.960 0.001 0.000 0.217 225 G C 1.789 176.638 174.900 -0.085 0.000 1.158 225 G CA 1.042 46.135 45.100 -0.012 0.000 0.771 225 G HN 0.600 nan 8.290 nan 0.000 0.545 226 A N 1.272 124.058 122.820 -0.057 0.000 1.908 226 A HA 0.188 4.508 4.320 0.001 0.000 0.218 226 A C 2.829 180.406 177.584 -0.012 0.000 1.181 226 A CA 2.422 54.423 52.037 -0.060 0.000 0.627 226 A CB -0.855 18.118 19.000 -0.045 0.000 0.818 226 A HN 0.842 nan 8.150 nan 0.000 0.445 227 A N -0.270 122.561 122.820 0.019 0.000 1.902 227 A HA 0.140 4.461 4.320 0.001 0.000 0.217 227 A C 2.496 180.153 177.584 0.122 0.000 1.181 227 A CA 2.177 54.270 52.037 0.094 0.000 0.623 227 A CB -0.962 18.080 19.000 0.070 0.000 0.818 227 A HN 1.064 nan 8.150 nan 0.000 0.443 228 A N -0.666 122.176 122.820 0.037 0.000 1.898 228 A HA 0.035 4.356 4.320 0.001 0.000 0.216 228 A C 2.214 179.738 177.584 -0.100 0.000 1.181 228 A CA 1.680 53.742 52.037 0.042 0.000 0.620 228 A CB -0.903 18.169 19.000 0.121 0.000 0.819 228 A HN 0.384 nan 8.150 nan 0.000 0.442 229 V N -0.844 118.843 119.914 -0.378 0.000 2.407 229 V HA -0.236 3.885 4.120 0.001 0.000 0.248 229 V C 2.288 178.306 176.094 -0.126 0.000 1.055 229 V CA 2.070 64.059 62.300 -0.518 0.000 1.049 229 V CB -1.007 30.487 31.823 -0.548 0.000 0.662 229 V HN 0.654 nan 8.190 nan 0.000 0.455 230 F N 0.718 120.591 119.950 -0.127 0.000 2.095 230 F HA -0.200 4.328 4.527 0.001 0.000 0.298 230 F C 2.019 177.814 175.800 -0.009 0.000 1.104 230 F CA 1.748 59.716 58.000 -0.053 0.000 1.232 230 F CB -0.448 38.528 39.000 -0.040 0.000 0.987 230 F HN 0.045 nan 8.300 nan 0.000 0.475 231 L N 0.005 121.059 121.223 -0.282 0.000 2.046 231 L HA -0.186 4.154 4.340 0.001 0.000 0.208 231 L C 2.808 179.567 176.870 -0.184 0.000 1.077 231 L CA 1.239 55.892 54.840 -0.311 0.000 0.747 231 L CB -1.213 40.817 42.059 -0.049 0.000 0.896 231 L HN 0.300 nan 8.230 nan 0.000 0.432 232 A N -0.287 122.516 122.820 -0.028 0.000 1.897 232 A HA -0.160 4.161 4.320 0.001 0.000 0.215 232 A C 2.454 180.043 177.584 0.008 0.000 1.181 232 A CA 1.884 53.967 52.037 0.076 0.000 0.620 232 A CB -0.401 18.810 19.000 0.351 0.000 0.821 232 A HN 0.504 nan 8.150 nan 0.000 0.443 233 S N -1.759 113.916 115.700 -0.041 0.000 2.497 233 S HA 0.170 4.641 4.470 0.001 0.000 0.221 233 S C 1.045 175.608 174.600 -0.062 0.000 1.037 233 S CA 0.683 58.870 58.200 -0.021 0.000 0.920 233 S CB 0.084 63.288 63.200 0.006 0.000 0.800 233 S HN 0.573 nan 8.310 nan 0.000 0.505 234 E N 0.243 120.337 120.200 -0.176 0.000 2.702 234 E HA 0.389 4.740 4.350 0.001 0.000 0.225 234 E C 0.010 176.434 176.600 -0.292 0.000 0.942 234 E CA 0.225 56.540 56.400 -0.142 0.000 1.210 234 E CB 1.244 30.973 29.700 0.048 0.000 1.143 234 E HN 0.476 nan 8.360 nan 0.000 0.544 235 A N 1.471 123.981 122.820 -0.517 0.000 3.282 235 A HA 0.181 4.502 4.320 0.001 0.000 0.287 235 A C 0.591 178.092 177.584 -0.139 0.000 1.366 235 A CA -0.400 51.370 52.037 -0.445 0.000 1.069 235 A CB -0.337 18.233 19.000 -0.717 0.000 1.109 235 A HN 0.052 nan 8.150 nan 0.000 0.638 236 N N -0.230 118.449 118.700 -0.035 0.000 2.453 236 N HA -0.082 4.659 4.740 0.001 0.000 0.183 236 N C 0.402 176.002 175.510 0.150 0.000 1.041 236 N CA 0.990 54.063 53.050 0.039 0.000 0.900 236 N CB -0.113 38.402 38.487 0.046 0.000 0.961 236 N HN 0.618 nan 8.380 nan 0.000 0.443 237 F N 0.943 120.878 119.950 -0.025 0.000 2.639 237 F HA 0.273 4.801 4.527 0.002 0.000 0.302 237 F C -0.193 175.606 175.800 -0.002 0.000 1.097 237 F CA -1.187 56.809 58.000 -0.005 0.000 1.294 237 F CB 0.070 39.075 39.000 0.008 0.000 1.027 237 F HN -0.205 nan 8.300 nan 0.000 0.550 238 C N 0.565 119.840 119.300 -0.042 0.000 2.255 238 C HA 0.655 5.116 4.460 0.001 0.000 0.326 238 C C 0.462 175.393 174.990 -0.099 0.000 1.258 238 C CA -0.533 58.428 59.018 -0.095 0.000 1.676 238 C CB 0.127 27.842 27.740 -0.042 0.000 2.314 238 C HN 0.399 nan 8.230 nan 0.000 0.509 239 T N 0.832 115.311 114.554 -0.125 0.000 2.916 239 T HA 0.587 4.938 4.350 0.001 0.000 0.305 239 T C 0.634 175.296 174.700 -0.065 0.000 1.119 239 T CA 0.843 62.896 62.100 -0.078 0.000 1.008 239 T CB 1.216 70.041 68.868 -0.072 0.000 1.129 239 T HN 1.601 nan 8.240 nan 0.000 0.480 240 G N 3.152 111.931 108.800 -0.034 0.000 2.203 240 G HA2 -0.211 3.750 3.960 0.001 0.000 0.263 240 G HA3 -0.211 3.750 3.960 0.001 0.000 0.263 240 G C 0.291 175.181 174.900 -0.016 0.000 1.012 240 G CA 0.767 45.854 45.100 -0.021 0.000 0.749 240 G HN 1.202 nan 8.290 nan 0.000 0.512 241 I N -3.035 117.527 120.570 -0.012 0.000 2.713 241 I HA 0.768 4.939 4.170 0.001 0.000 0.300 241 I C 0.162 176.290 176.117 0.018 0.000 1.009 241 I CA -1.053 60.249 61.300 0.003 0.000 1.305 241 I CB 1.511 39.520 38.000 0.014 0.000 1.430 241 I HN 0.069 nan 8.210 nan 0.000 0.546 242 E N 4.514 124.728 120.200 0.022 0.000 2.101 242 E HA 0.287 4.638 4.350 0.001 0.000 0.260 242 E C -1.505 175.117 176.600 0.037 0.000 0.897 242 E CA -0.950 55.467 56.400 0.028 0.000 0.744 242 E CB 1.479 31.192 29.700 0.020 0.000 1.140 242 E HN 0.626 nan 8.360 nan 0.000 0.419 243 L N 6.628 127.881 121.223 0.050 0.000 2.295 243 L HA 0.300 4.641 4.340 0.001 0.000 0.288 243 L C -1.120 175.775 176.870 0.042 0.000 1.079 243 L CA -0.154 54.721 54.840 0.058 0.000 0.830 243 L CB 0.483 42.597 42.059 0.092 0.000 1.200 243 L HN 0.582 nan 8.230 nan 0.000 0.438 244 L N 6.188 127.427 121.223 0.028 0.000 2.313 244 L HA 0.309 4.650 4.340 0.001 0.000 0.282 244 L C -0.227 176.648 176.870 0.009 0.000 1.092 244 L CA -0.483 54.368 54.840 0.018 0.000 0.831 244 L CB 0.938 43.003 42.059 0.010 0.000 1.159 244 L HN 0.335 nan 8.230 nan 0.000 0.442 245 V N 2.406 122.327 119.914 0.011 0.000 2.260 245 V HA 0.153 4.274 4.120 0.001 0.000 0.263 245 V C 0.703 176.793 176.094 -0.006 0.000 1.036 245 V CA 0.013 62.313 62.300 0.001 0.000 0.874 245 V CB 0.648 32.478 31.823 0.012 0.000 1.116 245 V HN 0.963 nan 8.190 nan 0.000 0.454 246 T N -1.824 112.718 114.554 -0.020 0.000 3.087 246 T HA 0.286 4.637 4.350 0.001 0.000 0.283 246 T C 1.394 176.061 174.700 -0.056 0.000 0.956 246 T CA 0.818 62.901 62.100 -0.028 0.000 0.894 246 T CB 0.579 69.438 68.868 -0.015 0.000 1.160 246 T HN 1.282 nan 8.240 nan 0.000 0.532 247 G N 1.046 109.807 108.800 -0.065 0.000 2.203 247 G HA2 0.127 4.088 3.960 0.001 0.000 0.263 247 G HA3 0.127 4.088 3.960 0.001 0.000 0.263 247 G C 1.226 176.047 174.900 -0.131 0.000 1.012 247 G CA 0.593 45.638 45.100 -0.093 0.000 0.749 247 G HN 1.934 nan 8.290 nan 0.000 0.512 248 G N -1.761 106.974 108.800 -0.109 0.000 2.141 248 G HA2 0.122 4.083 3.960 0.001 0.000 0.242 248 G HA3 0.122 4.083 3.960 0.001 0.000 0.242 248 G C 1.560 176.377 174.900 -0.138 0.000 0.982 248 G CA 1.142 46.166 45.100 -0.127 0.000 0.662 248 G HN 2.028 nan 8.290 nan 0.000 0.527 249 A N 0.833 123.593 122.820 -0.099 0.000 1.948 249 A HA -0.024 4.297 4.320 0.001 0.000 0.220 249 A C 2.164 179.760 177.584 0.021 0.000 1.177 249 A CA 2.277 54.288 52.037 -0.043 0.000 0.636 249 A CB -0.281 18.713 19.000 -0.010 0.000 0.815 249 A HN 1.054 nan 8.150 nan 0.000 0.449 250 E N 0.384 120.591 120.200 0.012 0.000 2.482 250 E HA 0.018 4.369 4.350 0.001 0.000 0.196 250 E C 0.525 177.147 176.600 0.038 0.000 1.047 250 E CA 0.016 56.435 56.400 0.031 0.000 0.869 250 E CB -0.581 29.132 29.700 0.021 0.000 0.836 250 E HN 0.602 nan 8.360 nan 0.000 0.520 251 L N 0.296 121.537 121.223 0.030 0.000 2.456 251 L HA 0.270 4.611 4.340 0.001 0.000 0.257 251 L C 1.903 178.831 176.870 0.096 0.000 1.162 251 L CA -0.035 54.829 54.840 0.040 0.000 0.808 251 L CB 0.543 42.605 42.059 0.005 0.000 1.136 251 L HN 0.064 nan 8.230 nan 0.000 0.466 252 G N -0.185 108.665 108.800 0.084 0.000 2.568 252 G HA2 -0.287 3.674 3.960 0.001 0.000 0.220 252 G HA3 -0.287 3.674 3.960 0.001 0.000 0.220 252 G C 0.654 175.636 174.900 0.135 0.000 1.104 252 G CA 0.224 45.378 45.100 0.089 0.000 0.738 252 G HN 0.498 nan 8.290 nan 0.000 0.574 253 Y N 0.000 120.302 120.300 0.004 0.000 2.660 253 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 253 Y CA 0.000 58.102 58.100 0.004 0.000 1.940 253 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 253 Y HN 0.000 nan 8.280 nan 0.000 0.758