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 2yvj_1_P DATA FIRST_RESID 6 DATA SEQUENCE LKAPVVVLGA GLASVSFVAE LRQAGYQGLI TVVGDEAERP YDRPPLSKDF DATA SEQUENCE MAHGDAEKIR LDCKRAPEVE WLLGVTAQSF DPQAHTVALS DGRTLPYGTL DATA SEQUENCE VLATGAAPRA LPTLQGATMP VHTLRTLEDA RRIQAGLRPQ SRLLIVGGGV DATA SEQUENCE IGLELAATAR TAGVHVSLVE TQPRLMSRAA PATLADFVAR YHAAQGVDLR DATA SEQUENCE FERSVTGSVD GVVLLDDGTR IAADMVVVGI GVLANDALAR AAGLACDDGI DATA SEQUENCE FVDAYGRTTC PDVYALGDVT RQRNPLSGRF ERIETWSNAQ NQGIAVARHL DATA SEQUENCE VDPTAPGYAE LPWYWSDQGA LRIQVAGLAS GDEEIVRGEV SLDAPKFTLI DATA SEQUENCE ELQKGRIVGA TCVNNARDFA PLRRLLAVGA KPDRAALADP ATDLRKLAAA DATA SEQUENCE V 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.883 176.870 0.021 0.000 1.165 6 L CA 0.000 54.809 54.840 -0.052 0.000 0.813 6 L CB 0.000 41.990 42.059 -0.115 0.000 0.961 7 K N 2.954 123.378 120.400 0.040 0.000 2.616 7 K HA 0.635 4.949 4.320 -0.009 0.000 0.255 7 K C -0.584 176.088 176.600 0.119 0.000 0.995 7 K CA -0.153 56.186 56.287 0.087 0.000 0.860 7 K CB 2.107 34.663 32.500 0.093 0.000 1.264 7 K HN 0.601 nan 8.250 nan 0.000 0.451 8 A N 3.292 126.207 122.820 0.158 0.000 2.332 8 A HA 0.601 4.916 4.320 -0.009 0.000 0.258 8 A C -2.144 175.504 177.584 0.108 0.000 1.087 8 A CA -1.039 51.104 52.037 0.176 0.000 0.802 8 A CB -0.304 18.800 19.000 0.172 0.000 1.042 8 A HN 0.445 nan 8.150 nan 0.000 0.489 9 P HA 0.313 nan 4.420 nan 0.000 0.279 9 P C -0.679 176.699 177.300 0.130 0.000 1.239 9 P CA -0.259 62.913 63.100 0.119 0.000 0.789 9 P CB 0.944 32.691 31.700 0.079 0.000 0.933 10 V N 4.033 124.026 119.914 0.131 0.000 2.488 10 V HA 0.123 4.238 4.120 -0.009 0.000 0.277 10 V C 0.343 176.430 176.094 -0.011 0.000 1.046 10 V CA -0.058 62.263 62.300 0.034 0.000 0.986 10 V CB 1.283 33.092 31.823 -0.024 0.000 0.989 10 V HN 0.267 nan 8.190 nan 0.000 0.475 11 V N 6.302 126.171 119.914 -0.075 0.000 2.487 11 V HA 0.465 4.580 4.120 -0.009 0.000 0.298 11 V C -0.267 175.700 176.094 -0.212 0.000 1.028 11 V CA -0.589 61.644 62.300 -0.111 0.000 0.860 11 V CB 2.009 33.792 31.823 -0.066 0.000 0.991 11 V HN 0.558 nan 8.190 nan 0.000 0.427 12 V N 6.242 126.047 119.914 -0.182 0.000 2.417 12 V HA 0.469 4.584 4.120 -0.009 0.000 0.291 12 V C -0.177 175.824 176.094 -0.155 0.000 1.024 12 V CA -0.543 61.622 62.300 -0.225 0.000 0.861 12 V CB 1.782 33.481 31.823 -0.206 0.000 0.985 12 V HN 0.633 nan 8.190 nan 0.000 0.436 13 L N 5.076 126.193 121.223 -0.177 0.000 2.264 13 L HA 0.843 5.177 4.340 -0.009 0.000 0.289 13 L C 0.713 177.534 176.870 -0.082 0.000 1.044 13 L CA 0.048 54.826 54.840 -0.103 0.000 0.807 13 L CB 0.975 42.976 42.059 -0.097 0.000 1.192 13 L HN 0.943 nan 8.230 nan 0.000 0.425 14 G N 2.732 111.510 108.800 -0.038 0.000 2.539 14 G HA2 0.194 4.148 3.960 -0.009 0.000 0.686 14 G HA3 0.194 4.148 3.960 -0.009 0.000 0.686 14 G C -0.718 174.188 174.900 0.010 0.000 1.258 14 G CA -0.318 44.769 45.100 -0.022 0.000 0.846 14 G HN 0.891 nan 8.290 nan 0.000 0.647 15 A N 0.498 123.327 122.820 0.015 0.000 3.176 15 A HA 0.830 5.145 4.320 -0.009 0.000 0.265 15 A C 0.945 178.503 177.584 -0.044 0.000 0.936 15 A CA 1.084 53.155 52.037 0.056 0.000 1.033 15 A CB -0.032 19.050 19.000 0.136 0.000 1.158 15 A HN 2.214 nan 8.150 nan 0.000 0.485 16 G N -0.862 107.886 108.800 -0.086 0.000 2.543 16 G HA2 0.431 4.386 3.960 -0.009 0.000 0.267 16 G HA3 0.431 4.386 3.960 -0.009 0.000 0.267 16 G C 0.823 175.638 174.900 -0.141 0.000 1.406 16 G CA -0.253 44.750 45.100 -0.162 0.000 1.048 16 G HN 0.440 nan 8.290 nan 0.000 0.548 17 L N 0.146 121.260 121.223 -0.182 0.000 2.131 17 L HA 0.044 4.379 4.340 -0.009 0.000 0.210 17 L C 3.067 179.835 176.870 -0.171 0.000 1.092 17 L CA 2.426 57.146 54.840 -0.201 0.000 0.759 17 L CB -0.545 41.316 42.059 -0.331 0.000 0.903 17 L HN 0.540 nan 8.230 nan 0.000 0.435 18 A N -1.352 121.373 122.820 -0.159 0.000 1.865 18 A HA -0.277 4.038 4.320 -0.009 0.000 0.217 18 A C 2.543 180.099 177.584 -0.046 0.000 1.191 18 A CA 2.215 54.176 52.037 -0.126 0.000 0.623 18 A CB -1.253 17.668 19.000 -0.131 0.000 0.826 18 A HN 0.549 nan 8.150 nan 0.000 0.444 19 S N -0.655 115.026 115.700 -0.032 0.000 2.355 19 S HA -0.121 4.344 4.470 -0.009 0.000 0.222 19 S C 1.865 176.548 174.600 0.138 0.000 1.031 19 S CA 1.650 59.870 58.200 0.032 0.000 0.993 19 S CB -0.675 62.535 63.200 0.017 0.000 0.859 19 S HN 0.291 nan 8.310 nan 0.000 0.453 20 V N 1.944 121.932 119.914 0.122 0.000 2.568 20 V HA -0.118 3.997 4.120 -0.009 0.000 0.253 20 V C 2.683 178.851 176.094 0.122 0.000 1.072 20 V CA 2.094 64.504 62.300 0.183 0.000 1.084 20 V CB -0.888 30.977 31.823 0.070 0.000 0.676 20 V HN 0.573 nan 8.190 nan 0.000 0.469 21 S N -0.642 115.087 115.700 0.048 0.000 2.395 21 S HA -0.078 4.387 4.470 -0.009 0.000 0.225 21 S C 1.703 176.327 174.600 0.040 0.000 1.027 21 S CA 1.092 59.299 58.200 0.011 0.000 0.965 21 S CB -0.372 62.790 63.200 -0.064 0.000 0.812 21 S HN 0.595 nan 8.310 nan 0.000 0.482 22 F N 2.185 122.099 119.950 -0.061 0.000 2.069 22 F HA -0.151 4.372 4.527 -0.007 0.000 0.298 22 F C 2.348 178.113 175.800 -0.060 0.000 1.113 22 F CA 1.590 59.544 58.000 -0.077 0.000 1.214 22 F CB -0.499 38.439 39.000 -0.103 0.000 0.978 22 F HN 0.076 nan 8.300 nan 0.000 0.474 23 V N 0.298 120.306 119.914 0.156 0.000 2.535 23 V HA -0.002 4.113 4.120 -0.009 0.000 0.246 23 V C 2.319 178.419 176.094 0.010 0.000 1.045 23 V CA 1.554 63.885 62.300 0.053 0.000 1.058 23 V CB -0.706 31.171 31.823 0.090 0.000 0.689 23 V HN 0.412 nan 8.190 nan 0.000 0.461 24 A N 0.127 122.991 122.820 0.072 0.000 2.024 24 A HA -0.252 4.062 4.320 -0.009 0.000 0.220 24 A C 2.091 179.668 177.584 -0.012 0.000 1.164 24 A CA 2.263 54.336 52.037 0.060 0.000 0.643 24 A CB -0.477 18.570 19.000 0.078 0.000 0.806 24 A HN 0.756 nan 8.150 nan 0.000 0.451 25 E N -0.336 119.814 120.200 -0.083 0.000 2.216 25 E HA 0.063 4.408 4.350 -0.009 0.000 0.192 25 E C 1.785 178.269 176.600 -0.193 0.000 0.973 25 E CA 0.342 56.666 56.400 -0.127 0.000 0.851 25 E CB -0.405 29.204 29.700 -0.152 0.000 0.804 25 E HN 0.482 nan 8.360 nan 0.000 0.477 26 L N 0.414 121.445 121.223 -0.320 0.000 1.990 26 L HA -0.228 4.107 4.340 -0.009 0.000 0.213 26 L C 2.513 179.346 176.870 -0.062 0.000 1.072 26 L CA 1.514 56.172 54.840 -0.304 0.000 0.755 26 L CB -0.425 41.384 42.059 -0.417 0.000 0.889 26 L HN 0.204 nan 8.230 nan 0.000 0.432 27 R N -0.113 120.377 120.500 -0.016 0.000 2.082 27 R HA -0.173 4.162 4.340 -0.009 0.000 0.234 27 R C 2.071 178.373 176.300 0.002 0.000 1.136 27 R CA 1.291 57.405 56.100 0.024 0.000 0.935 27 R CB -1.072 29.246 30.300 0.030 0.000 0.842 27 R HN 0.503 nan 8.270 nan 0.000 0.430 28 Q N 0.123 119.916 119.800 -0.012 0.000 2.096 28 Q HA -0.134 4.200 4.340 -0.009 0.000 0.208 28 Q C 2.000 177.989 176.000 -0.019 0.000 0.993 28 Q CA 1.952 57.748 55.803 -0.012 0.000 0.862 28 Q CB -0.302 28.428 28.738 -0.013 0.000 0.915 28 Q HN 0.386 nan 8.270 nan 0.000 0.416 29 A N -0.513 122.284 122.820 -0.039 0.000 2.070 29 A HA 0.005 4.319 4.320 -0.009 0.000 0.220 29 A C 1.641 179.214 177.584 -0.018 0.000 1.159 29 A CA 1.936 53.949 52.037 -0.041 0.000 0.656 29 A CB -0.218 18.732 19.000 -0.083 0.000 0.800 29 A HN 0.570 nan 8.150 nan 0.000 0.453 30 G N -2.703 106.097 108.800 0.000 0.000 4.025 30 G HA2 -0.136 3.819 3.960 -0.009 0.000 0.195 30 G HA3 -0.136 3.819 3.960 -0.009 0.000 0.195 30 G C 0.192 175.109 174.900 0.028 0.000 1.546 30 G CA -0.038 45.067 45.100 0.008 0.000 1.007 30 G HN 0.655 nan 8.290 nan 0.000 0.388 31 Y N 3.811 124.064 120.300 -0.080 0.000 2.922 31 Y HA 0.070 4.615 4.550 -0.008 0.000 0.374 31 Y C 1.822 177.685 175.900 -0.061 0.000 1.255 31 Y CA 1.949 60.002 58.100 -0.078 0.000 1.624 31 Y CB 0.497 38.895 38.460 -0.104 0.000 1.122 31 Y HN 0.548 nan 8.280 nan 0.000 0.552 32 Q N 4.012 123.500 119.800 -0.521 0.000 2.194 32 Q HA 0.311 4.646 4.340 -0.009 0.000 0.214 32 Q C 0.838 176.481 176.000 -0.594 0.000 0.838 32 Q CA 0.111 55.664 55.803 -0.416 0.000 0.972 32 Q CB 0.447 29.046 28.738 -0.231 0.000 1.131 32 Q HN 0.727 nan 8.270 nan 0.000 0.498 33 G N 1.148 109.170 108.800 -1.297 0.000 2.616 33 G HA2 0.394 4.349 3.960 -0.009 0.000 0.268 33 G HA3 0.394 4.349 3.960 -0.009 0.000 0.268 33 G C -0.415 174.258 174.900 -0.379 0.000 1.213 33 G CA -0.742 43.789 45.100 -0.948 0.000 0.926 33 G HN 0.174 nan 8.290 nan 0.000 0.523 34 L N -0.566 120.602 121.223 -0.092 0.000 2.467 34 L HA 0.371 4.706 4.340 -0.009 0.000 0.270 34 L C 0.130 177.075 176.870 0.126 0.000 1.205 34 L CA 0.493 55.334 54.840 0.003 0.000 0.828 34 L CB 0.542 42.606 42.059 0.009 0.000 1.101 34 L HN 0.272 nan 8.230 nan 0.000 0.479 35 I N 1.065 121.657 120.570 0.036 0.000 2.651 35 I HA 0.204 4.369 4.170 -0.009 0.000 0.287 35 I C -1.104 174.934 176.117 -0.133 0.000 1.244 35 I CA -0.290 61.005 61.300 -0.008 0.000 1.061 35 I CB 2.127 40.127 38.000 0.000 0.000 1.286 35 I HN 0.487 nan 8.210 nan 0.000 0.434 36 T N 4.941 119.421 114.554 -0.124 0.000 2.812 36 T HA 0.578 4.923 4.350 -0.009 0.000 0.282 36 T C -0.324 174.274 174.700 -0.170 0.000 0.990 36 T CA -0.615 61.388 62.100 -0.162 0.000 0.960 36 T CB 2.241 71.064 68.868 -0.075 0.000 0.948 36 T HN 0.121 nan 8.240 nan 0.000 0.438 37 V N 3.246 123.021 119.914 -0.231 0.000 2.532 37 V HA 0.598 4.712 4.120 -0.009 0.000 0.295 37 V C -0.288 175.817 176.094 0.019 0.000 1.041 37 V CA -0.731 61.505 62.300 -0.107 0.000 0.926 37 V CB 1.882 33.652 31.823 -0.089 0.000 0.992 37 V HN 0.754 nan 8.190 nan 0.000 0.457 38 V N 3.002 122.935 119.914 0.032 0.000 2.409 38 V HA 0.726 4.840 4.120 -0.009 0.000 0.290 38 V C 0.428 176.556 176.094 0.057 0.000 1.017 38 V CA -0.364 61.965 62.300 0.047 0.000 0.841 38 V CB 1.596 33.431 31.823 0.020 0.000 1.003 38 V HN 0.988 nan 8.190 nan 0.000 0.426 39 G N 2.522 111.370 108.800 0.080 0.000 2.533 39 G HA2 0.464 4.419 3.960 -0.009 0.000 0.310 39 G HA3 0.464 4.419 3.960 -0.009 0.000 0.310 39 G C 0.504 175.438 174.900 0.057 0.000 1.266 39 G CA -0.301 44.840 45.100 0.068 0.000 0.967 39 G HN 0.747 nan 8.290 nan 0.000 0.493 40 D N 1.797 122.221 120.400 0.041 0.000 2.182 40 D HA -0.128 4.507 4.640 -0.009 0.000 0.201 40 D C 0.516 176.844 176.300 0.046 0.000 0.986 40 D CA 1.021 55.044 54.000 0.039 0.000 0.847 40 D CB 0.085 40.902 40.800 0.029 0.000 0.942 40 D HN 0.518 nan 8.370 nan 0.000 0.467 41 E N -0.365 119.868 120.200 0.055 0.000 2.277 41 E HA 0.599 4.944 4.350 -0.009 0.000 0.274 41 E C 0.825 177.466 176.600 0.069 0.000 1.022 41 E CA -0.205 56.235 56.400 0.066 0.000 0.853 41 E CB 1.288 31.045 29.700 0.095 0.000 1.086 41 E HN 0.064 nan 8.360 nan 0.000 0.397 42 A N 2.460 125.312 122.820 0.054 0.000 2.076 42 A HA -0.151 4.164 4.320 -0.009 0.000 0.220 42 A C 0.515 178.126 177.584 0.044 0.000 1.160 42 A CA 1.037 53.100 52.037 0.044 0.000 0.653 42 A CB -0.467 18.549 19.000 0.028 0.000 0.801 42 A HN 0.542 nan 8.150 nan 0.000 0.455 43 E N 0.871 121.107 120.200 0.061 0.000 2.354 43 E HA 0.185 4.530 4.350 -0.009 0.000 0.269 43 E C -0.154 176.490 176.600 0.073 0.000 1.036 43 E CA -0.550 55.889 56.400 0.064 0.000 0.876 43 E CB 0.468 30.228 29.700 0.099 0.000 1.009 43 E HN 0.153 nan 8.360 nan 0.000 0.416 44 R N 2.052 122.566 120.500 0.024 0.000 2.679 44 R HA 0.127 4.462 4.340 -0.009 0.000 0.268 44 R C -2.127 174.184 176.300 0.019 0.000 1.044 44 R CA -1.892 54.182 56.100 -0.043 0.000 1.105 44 R CB -0.925 29.327 30.300 -0.081 0.000 0.989 44 R HN 0.285 nan 8.270 nan 0.000 0.447 45 P HA 0.028 nan 4.420 nan 0.000 0.264 45 P C -1.033 176.280 177.300 0.022 0.000 1.193 45 P CA 0.446 63.496 63.100 -0.084 0.000 0.763 45 P CB 0.123 31.706 31.700 -0.195 0.000 0.810 46 Y N -0.228 120.031 120.300 -0.068 0.000 2.698 46 Y HA 0.786 5.331 4.550 -0.009 0.000 0.332 46 Y C -0.844 175.048 175.900 -0.013 0.000 1.119 46 Y CA -1.527 56.544 58.100 -0.048 0.000 1.109 46 Y CB 0.897 39.314 38.460 -0.072 0.000 1.308 46 Y HN 0.116 nan 8.280 nan 0.000 0.499 47 D N -0.300 120.213 120.400 0.188 0.000 2.256 47 D HA 0.407 5.042 4.640 -0.009 0.000 0.246 47 D C 0.249 176.654 176.300 0.176 0.000 1.042 47 D CA -0.713 53.372 54.000 0.143 0.000 0.841 47 D CB 1.686 42.625 40.800 0.232 0.000 1.223 47 D HN 0.647 nan 8.370 nan 0.000 0.470 48 R N 3.045 123.606 120.500 0.101 0.000 2.090 48 R HA 0.080 4.415 4.340 -0.009 0.000 0.219 48 R C -1.053 175.279 176.300 0.053 0.000 1.100 48 R CA 0.470 56.612 56.100 0.070 0.000 0.991 48 R CB -1.080 29.220 30.300 0.000 0.000 0.893 48 R HN 0.393 nan 8.270 nan 0.000 0.443 49 P HA -0.124 nan 4.420 nan 0.000 0.216 49 P C -1.715 175.618 177.300 0.055 0.000 1.167 49 P CA 1.620 64.708 63.100 -0.020 0.000 0.914 49 P CB -1.072 30.571 31.700 -0.095 0.000 0.793 50 P HA 0.058 nan 4.420 nan 0.000 0.269 50 P C 0.439 177.825 177.300 0.143 0.000 1.601 50 P CA 0.763 63.941 63.100 0.131 0.000 0.831 50 P CB -0.961 30.825 31.700 0.143 0.000 1.688 51 L N -0.854 120.426 121.223 0.095 0.000 2.388 51 L HA 0.034 4.369 4.340 -0.009 0.000 0.209 51 L C 2.073 179.039 176.870 0.161 0.000 1.061 51 L CA 0.995 55.882 54.840 0.078 0.000 0.834 51 L CB -0.484 41.559 42.059 -0.028 0.000 1.029 51 L HN 0.053 nan 8.230 nan 0.000 0.473 52 S N -1.276 114.485 115.700 0.101 0.000 2.593 52 S HA 0.112 4.577 4.470 -0.009 0.000 0.217 52 S C 1.099 175.761 174.600 0.103 0.000 0.966 52 S CA -0.050 58.205 58.200 0.092 0.000 0.914 52 S CB 0.258 63.490 63.200 0.052 0.000 0.776 52 S HN 0.239 nan 8.310 nan 0.000 0.523 53 K N 1.102 121.576 120.400 0.124 0.000 4.493 53 K HA 0.336 4.651 4.320 -0.009 0.000 0.206 53 K C 0.943 177.627 176.600 0.140 0.000 1.105 53 K CA -0.020 56.341 56.287 0.123 0.000 1.928 53 K CB -0.004 32.570 32.500 0.124 0.000 2.779 53 K HN -0.066 nan 8.250 nan 0.000 0.614 54 D N 0.555 121.045 120.400 0.150 0.000 2.219 54 D HA -0.120 4.515 4.640 -0.009 0.000 0.205 54 D C 1.711 178.123 176.300 0.188 0.000 0.970 54 D CA 0.849 54.942 54.000 0.155 0.000 0.851 54 D CB 0.065 40.948 40.800 0.139 0.000 0.943 54 D HN 0.164 nan 8.370 nan 0.000 0.488 55 F N 1.753 121.745 119.950 0.069 0.000 2.126 55 F HA -0.208 4.315 4.527 -0.008 0.000 0.299 55 F C 2.159 177.986 175.800 0.047 0.000 1.096 55 F CA 1.262 59.297 58.000 0.058 0.000 1.255 55 F CB -0.237 38.784 39.000 0.034 0.000 0.997 55 F HN -0.173 nan 8.300 nan 0.000 0.479 56 M N 0.044 119.658 119.600 0.023 0.000 2.549 56 M HA -0.061 4.414 4.480 -0.009 0.000 0.260 56 M C 2.209 178.449 176.300 -0.101 0.000 1.076 56 M CA 1.214 56.459 55.300 -0.093 0.000 1.090 56 M CB -1.413 31.206 32.600 0.033 0.000 1.418 56 M HN 0.422 nan 8.290 nan 0.000 0.486 57 A N -1.055 121.744 122.820 -0.035 0.000 1.943 57 A HA -0.027 4.288 4.320 -0.009 0.000 0.213 57 A C 1.820 179.318 177.584 -0.144 0.000 1.181 57 A CA 0.785 52.798 52.037 -0.039 0.000 0.653 57 A CB -0.150 18.899 19.000 0.082 0.000 0.833 57 A HN 0.445 nan 8.150 nan 0.000 0.451 58 H N -2.662 116.345 119.070 -0.106 0.000 2.162 58 H HA 0.320 4.871 4.556 -0.009 0.000 0.228 58 H C 1.263 176.450 175.328 -0.235 0.000 0.941 58 H CA 0.831 56.810 56.048 -0.116 0.000 1.213 58 H CB 0.698 30.433 29.762 -0.045 0.000 1.318 58 H HN 0.629 nan 8.280 nan 0.000 0.496 59 G N 1.888 110.584 108.800 -0.174 0.000 2.181 59 G HA2 -0.177 3.777 3.960 -0.009 0.000 0.152 59 G HA3 -0.177 3.777 3.960 -0.009 0.000 0.152 59 G C -0.836 174.033 174.900 -0.051 0.000 1.026 59 G CA 0.173 44.911 45.100 -0.603 0.000 0.699 59 G HN 0.366 nan 8.290 nan 0.000 0.497 60 D N 0.444 120.939 120.400 0.159 0.000 2.427 60 D HA 0.699 5.334 4.640 -0.009 0.000 0.226 60 D C 1.449 177.867 176.300 0.196 0.000 1.076 60 D CA 0.398 54.491 54.000 0.154 0.000 0.849 60 D CB 0.954 41.804 40.800 0.084 0.000 1.052 60 D HN 0.363 nan 8.370 nan 0.000 0.515 61 A N 4.009 126.930 122.820 0.168 0.000 1.948 61 A HA -0.233 4.082 4.320 -0.009 0.000 0.220 61 A C 1.860 179.462 177.584 0.030 0.000 1.177 61 A CA 1.441 53.508 52.037 0.050 0.000 0.636 61 A CB -0.314 18.665 19.000 -0.035 0.000 0.815 61 A HN 0.561 nan 8.150 nan 0.000 0.449 62 E N -0.040 120.182 120.200 0.036 0.000 2.108 62 E HA -0.239 4.106 4.350 -0.009 0.000 0.203 62 E C 1.877 178.499 176.600 0.036 0.000 1.022 62 E CA 1.887 58.303 56.400 0.027 0.000 0.823 62 E CB -0.304 29.410 29.700 0.023 0.000 0.744 62 E HN 0.675 nan 8.360 nan 0.000 0.456 63 K N -0.180 120.253 120.400 0.054 0.000 2.360 63 K HA -0.034 4.281 4.320 -0.009 0.000 0.201 63 K C 0.692 177.337 176.600 0.075 0.000 1.046 63 K CA 1.010 57.332 56.287 0.058 0.000 0.945 63 K CB -0.037 32.506 32.500 0.071 0.000 0.750 63 K HN 0.318 nan 8.250 nan 0.000 0.464 64 I N -0.554 120.062 120.570 0.077 0.000 2.953 64 I HA 0.310 4.475 4.170 -0.009 0.000 0.325 64 I C -0.778 175.406 176.117 0.112 0.000 1.421 64 I CA -1.040 60.317 61.300 0.095 0.000 0.845 64 I CB 0.492 38.541 38.000 0.082 0.000 2.186 64 I HN -0.182 nan 8.210 nan 0.000 0.604 65 R N 3.204 123.757 120.500 0.089 0.000 2.637 65 R HA 0.708 5.043 4.340 -0.009 0.000 0.291 65 R C -1.773 174.561 176.300 0.058 0.000 0.963 65 R CA -0.802 55.339 56.100 0.070 0.000 0.901 65 R CB 2.052 32.371 30.300 0.032 0.000 1.160 65 R HN 0.520 nan 8.270 nan 0.000 0.457 66 L N 1.692 122.931 121.223 0.025 0.000 2.325 66 L HA 0.292 4.627 4.340 -0.009 0.000 0.279 66 L C 0.113 176.967 176.870 -0.027 0.000 1.054 66 L CA -0.985 53.861 54.840 0.009 0.000 0.804 66 L CB 1.306 43.350 42.059 -0.025 0.000 1.200 66 L HN 0.596 nan 8.230 nan 0.000 0.436 67 D N 0.992 121.393 120.400 0.001 0.000 2.358 67 D HA 0.090 4.725 4.640 -0.009 0.000 0.258 67 D C 0.098 176.388 176.300 -0.017 0.000 1.223 67 D CA -0.048 53.949 54.000 -0.004 0.000 0.886 67 D CB 0.939 41.754 40.800 0.025 0.000 1.120 67 D HN 0.493 nan 8.370 nan 0.000 0.482 68 C N 3.819 123.088 119.300 -0.052 0.000 2.974 68 C HA 0.150 4.605 4.460 -0.009 0.000 0.282 68 C C 1.895 176.936 174.990 0.085 0.000 1.292 68 C CA -0.431 58.571 59.018 -0.027 0.000 1.710 68 C CB -0.846 26.717 27.740 -0.295 0.000 2.036 68 C HN 0.684 nan 8.230 nan 0.000 0.629 69 K N 1.069 121.500 120.400 0.053 0.000 2.459 69 K HA 0.105 4.420 4.320 -0.009 0.000 0.193 69 K C 1.760 178.403 176.600 0.071 0.000 1.030 69 K CA 1.127 57.453 56.287 0.065 0.000 1.026 69 K CB -0.223 32.300 32.500 0.039 0.000 0.809 69 K HN 0.313 nan 8.250 nan 0.000 0.504 70 R N -0.055 120.490 120.500 0.074 0.000 2.310 70 R HA 0.199 4.534 4.340 -0.009 0.000 0.202 70 R C -0.160 176.190 176.300 0.083 0.000 0.933 70 R CA 0.617 56.756 56.100 0.065 0.000 1.054 70 R CB 0.584 30.916 30.300 0.053 0.000 0.985 70 R HN 0.195 nan 8.270 nan 0.000 0.489 71 A N 2.082 124.982 122.820 0.133 0.000 3.355 71 A HA 0.305 4.620 4.320 -0.009 0.000 0.290 71 A C -2.513 175.193 177.584 0.204 0.000 0.973 71 A CA -1.281 50.862 52.037 0.176 0.000 0.933 71 A CB 0.375 19.549 19.000 0.290 0.000 1.138 71 A HN -0.085 nan 8.150 nan 0.000 0.490 72 P HA 0.347 nan 4.420 nan 0.000 0.274 72 P C -0.310 177.038 177.300 0.079 0.000 1.231 72 P CA 0.564 63.733 63.100 0.116 0.000 0.790 72 P CB 0.541 32.282 31.700 0.068 0.000 0.951 73 E N -1.777 118.470 120.200 0.079 0.000 2.372 73 E HA -0.084 4.261 4.350 -0.009 0.000 0.254 73 E C -0.916 175.649 176.600 -0.058 0.000 1.102 73 E CA 0.288 56.697 56.400 0.016 0.000 0.740 73 E CB -2.077 27.617 29.700 -0.010 0.000 1.292 73 E HN 0.176 nan 8.360 nan 0.000 0.394 74 V N 0.645 120.496 119.914 -0.104 0.000 2.487 74 V HA 0.228 4.343 4.120 -0.009 0.000 0.298 74 V C 0.479 176.256 176.094 -0.528 0.000 1.028 74 V CA -0.755 61.264 62.300 -0.469 0.000 0.860 74 V CB 1.865 33.090 31.823 -0.997 0.000 0.991 74 V HN 0.207 nan 8.190 nan 0.000 0.427 75 E N 4.278 124.257 120.200 -0.369 0.000 1.858 75 E HA 0.098 4.443 4.350 -0.009 0.000 0.267 75 E C -1.331 175.140 176.600 -0.214 0.000 1.215 75 E CA -0.061 56.228 56.400 -0.184 0.000 0.952 75 E CB 0.183 29.828 29.700 -0.092 0.000 1.058 75 E HN 0.637 nan 8.360 nan 0.000 0.407 76 W N 4.265 125.580 121.300 0.024 0.000 2.481 76 W HA 0.185 4.840 4.660 -0.009 0.000 0.320 76 W C -0.164 176.368 176.519 0.021 0.000 1.209 76 W CA -0.673 56.685 57.345 0.022 0.000 1.400 76 W CB 0.190 29.663 29.460 0.022 0.000 1.361 76 W HN 0.322 nan 8.180 nan 0.000 0.456 77 L N 5.793 127.120 121.223 0.174 0.000 2.295 77 L HA 0.347 4.682 4.340 -0.009 0.000 0.288 77 L C -0.033 176.920 176.870 0.138 0.000 1.079 77 L CA -0.419 54.496 54.840 0.126 0.000 0.830 77 L CB -0.051 42.052 42.059 0.073 0.000 1.200 77 L HN 0.294 nan 8.230 nan 0.000 0.438 78 L N 3.834 125.136 121.223 0.131 0.000 2.287 78 L HA 0.498 4.833 4.340 -0.009 0.000 0.287 78 L C 0.905 177.820 176.870 0.074 0.000 1.022 78 L CA -0.179 54.725 54.840 0.107 0.000 0.814 78 L CB 1.565 43.683 42.059 0.099 0.000 1.217 78 L HN 0.938 nan 8.230 nan 0.000 0.420 79 G N 3.167 112.005 108.800 0.064 0.000 2.148 79 G HA2 -0.172 3.782 3.960 -0.009 0.000 0.203 79 G HA3 -0.172 3.782 3.960 -0.009 0.000 0.203 79 G C -0.352 174.575 174.900 0.046 0.000 0.993 79 G CA -0.157 44.974 45.100 0.051 0.000 0.661 79 G HN 0.400 nan 8.290 nan 0.000 0.518 80 V N 0.012 119.956 119.914 0.050 0.000 2.914 80 V HA 0.854 4.969 4.120 -0.009 0.000 0.314 80 V C 0.157 176.276 176.094 0.041 0.000 1.084 80 V CA -0.519 61.807 62.300 0.044 0.000 0.963 80 V CB 2.047 33.897 31.823 0.046 0.000 1.025 80 V HN 0.275 nan 8.190 nan 0.000 0.432 81 T N 2.418 116.994 114.554 0.036 0.000 2.807 81 T HA 0.681 5.026 4.350 -0.009 0.000 0.279 81 T C 0.044 174.766 174.700 0.036 0.000 0.993 81 T CA -0.254 61.866 62.100 0.033 0.000 0.970 81 T CB 1.623 70.507 68.868 0.028 0.000 0.950 81 T HN 1.057 nan 8.240 nan 0.000 0.441 82 A N 2.582 125.425 122.820 0.039 0.000 2.409 82 A HA 0.307 4.622 4.320 -0.009 0.000 0.267 82 A C 0.920 178.535 177.584 0.052 0.000 1.127 82 A CA -0.287 51.781 52.037 0.052 0.000 0.795 82 A CB 0.266 19.300 19.000 0.056 0.000 1.061 82 A HN 0.945 nan 8.150 nan 0.000 0.502 83 Q N 0.849 120.680 119.800 0.053 0.000 2.352 83 Q HA 0.193 4.527 4.340 -0.009 0.000 0.212 83 Q C -0.068 175.950 176.000 0.030 0.000 0.888 83 Q CA 0.728 56.552 55.803 0.035 0.000 0.934 83 Q CB 0.359 29.113 28.738 0.027 0.000 1.093 83 Q HN 1.031 nan 8.270 nan 0.000 0.523 84 S N -0.457 115.280 115.700 0.061 0.000 2.718 84 S HA 0.419 4.884 4.470 -0.009 0.000 0.271 84 S C -1.581 173.119 174.600 0.167 0.000 0.999 84 S CA -1.152 57.069 58.200 0.035 0.000 0.899 84 S CB 0.199 63.380 63.200 -0.033 0.000 1.148 84 S HN 0.262 nan 8.310 nan 0.000 0.463 85 F N -0.103 119.876 119.950 0.047 0.000 2.591 85 F HA 0.848 5.374 4.527 -0.001 0.000 0.309 85 F C -1.260 174.588 175.800 0.081 0.000 1.098 85 F CA -0.828 57.233 58.000 0.102 0.000 0.937 85 F CB 1.543 40.616 39.000 0.121 0.000 1.250 85 F HN 0.664 nan 8.300 nan 0.000 0.447 86 D N 5.062 125.620 120.400 0.263 0.000 2.427 86 D HA 0.474 5.109 4.640 -0.009 0.000 0.226 86 D C -2.175 174.242 176.300 0.195 0.000 1.076 86 D CA -2.678 51.396 54.000 0.123 0.000 0.849 86 D CB 2.099 42.930 40.800 0.052 0.000 1.052 86 D HN 0.237 nan 8.370 nan 0.000 0.515 87 P HA -0.078 nan 4.420 nan 0.000 0.219 87 P C 0.992 178.245 177.300 -0.078 0.000 1.150 87 P CA 0.898 64.103 63.100 0.176 0.000 0.814 87 P CB 0.483 32.322 31.700 0.231 0.000 0.787 88 Q N -0.128 119.680 119.800 0.012 0.000 2.079 88 Q HA -0.026 4.309 4.340 -0.009 0.000 0.200 88 Q C 2.223 178.272 176.000 0.081 0.000 0.974 88 Q CA 1.966 57.793 55.803 0.040 0.000 0.840 88 Q CB -1.265 27.495 28.738 0.036 0.000 0.898 88 Q HN 0.187 nan 8.270 nan 0.000 0.430 89 A N -0.836 122.009 122.820 0.042 0.000 2.072 89 A HA -0.003 4.312 4.320 -0.009 0.000 0.216 89 A C -0.325 177.279 177.584 0.032 0.000 1.156 89 A CA 0.491 52.554 52.037 0.043 0.000 0.701 89 A CB -0.311 18.701 19.000 0.020 0.000 0.816 89 A HN 0.510 nan 8.150 nan 0.000 0.458 90 H N 0.167 119.085 119.070 -0.253 0.000 2.819 90 H HA -0.117 4.435 4.556 -0.007 0.000 0.323 90 H C -0.008 174.879 175.328 -0.735 0.000 1.243 90 H CA 0.793 56.394 56.048 -0.746 0.000 1.163 90 H CB -2.044 27.404 29.762 -0.524 0.000 1.493 90 H HN 0.674 nan 8.280 nan 0.000 0.434 91 T N -3.006 111.375 114.554 -0.289 0.000 2.883 91 T HA 0.750 5.095 4.350 -0.009 0.000 0.301 91 T C -0.352 174.510 174.700 0.270 0.000 1.158 91 T CA -0.778 61.321 62.100 -0.001 0.000 1.007 91 T CB 2.551 71.434 68.868 0.026 0.000 1.186 91 T HN 0.074 nan 8.240 nan 0.000 0.499 92 V N 1.008 121.085 119.914 0.273 0.000 2.555 92 V HA 0.796 4.911 4.120 -0.009 0.000 0.302 92 V C 0.146 176.329 176.094 0.149 0.000 1.038 92 V CA -1.043 61.410 62.300 0.256 0.000 0.887 92 V CB 1.608 33.560 31.823 0.214 0.000 0.991 92 V HN 1.310 nan 8.190 nan 0.000 0.434 93 A N 6.237 129.133 122.820 0.126 0.000 2.253 93 A HA 0.825 5.139 4.320 -0.009 0.000 0.316 93 A C -0.590 177.034 177.584 0.068 0.000 1.327 93 A CA -0.372 51.713 52.037 0.079 0.000 0.917 93 A CB 0.056 19.092 19.000 0.060 0.000 1.162 93 A HN 0.788 nan 8.150 nan 0.000 0.535 94 L N 2.217 123.474 121.223 0.057 0.000 2.344 94 L HA 0.435 4.770 4.340 -0.009 0.000 0.272 94 L C 1.689 178.582 176.870 0.038 0.000 1.035 94 L CA -0.385 54.484 54.840 0.048 0.000 0.807 94 L CB 1.629 43.716 42.059 0.046 0.000 1.237 94 L HN 0.792 nan 8.230 nan 0.000 0.442 95 S N -0.715 115.005 115.700 0.034 0.000 2.465 95 S HA -0.186 4.278 4.470 -0.009 0.000 0.241 95 S C 0.969 175.585 174.600 0.027 0.000 1.000 95 S CA 1.191 59.408 58.200 0.028 0.000 0.964 95 S CB -0.628 62.588 63.200 0.027 0.000 0.763 95 S HN 0.878 nan 8.310 nan 0.000 0.512 96 D N 0.181 120.598 120.400 0.030 0.000 2.324 96 D HA 0.295 4.930 4.640 -0.009 0.000 0.235 96 D C 1.428 177.743 176.300 0.026 0.000 1.095 96 D CA 0.468 54.484 54.000 0.028 0.000 0.871 96 D CB -0.831 39.987 40.800 0.031 0.000 0.906 96 D HN 0.520 nan 8.370 nan 0.000 0.522 97 G N 0.668 109.484 108.800 0.026 0.000 2.189 97 G HA2 -0.407 3.547 3.960 -0.009 0.000 0.267 97 G HA3 -0.407 3.547 3.960 -0.009 0.000 0.267 97 G C 0.403 175.319 174.900 0.027 0.000 0.975 97 G CA 0.263 45.378 45.100 0.024 0.000 0.644 97 G HN 0.691 nan 8.290 nan 0.000 0.537 98 R N 0.998 121.516 120.500 0.030 0.000 2.438 98 R HA 0.508 4.843 4.340 -0.009 0.000 0.287 98 R C -0.091 176.232 176.300 0.038 0.000 1.077 98 R CA 0.321 56.440 56.100 0.031 0.000 1.034 98 R CB 0.409 30.727 30.300 0.031 0.000 0.993 98 R HN 0.117 nan 8.270 nan 0.000 0.459 99 T N 4.813 119.389 114.554 0.037 0.000 2.928 99 T HA 0.402 4.747 4.350 -0.009 0.000 0.284 99 T C -0.299 174.433 174.700 0.052 0.000 1.008 99 T CA -0.531 61.596 62.100 0.046 0.000 1.057 99 T CB 0.923 69.813 68.868 0.037 0.000 1.018 99 T HN 0.438 nan 8.240 nan 0.000 0.493 100 L N 4.047 125.315 121.223 0.075 0.000 2.406 100 L HA 0.375 4.710 4.340 -0.009 0.000 0.270 100 L C -2.305 174.629 176.870 0.107 0.000 0.982 100 L CA -2.189 52.703 54.840 0.087 0.000 0.843 100 L CB 2.293 44.410 42.059 0.096 0.000 1.225 100 L HN 0.379 nan 8.230 nan 0.000 0.412 101 P HA 0.151 nan 4.420 nan 0.000 0.276 101 P C -1.633 175.720 177.300 0.090 0.000 1.230 101 P CA -0.035 63.076 63.100 0.019 0.000 0.776 101 P CB 0.645 32.346 31.700 0.001 0.000 0.888 102 Y N -0.471 119.877 120.300 0.081 0.000 2.536 102 Y HA 0.732 5.275 4.550 -0.011 0.000 0.347 102 Y C 0.991 176.968 175.900 0.128 0.000 1.000 102 Y CA -1.103 57.037 58.100 0.067 0.000 1.051 102 Y CB 0.718 39.188 38.460 0.016 0.000 1.259 102 Y HN 0.363 nan 8.280 nan 0.000 0.468 103 G N 0.232 109.213 108.800 0.302 0.000 2.559 103 G HA2 0.203 4.158 3.960 -0.009 0.000 0.209 103 G HA3 0.203 4.158 3.960 -0.009 0.000 0.209 103 G C -0.286 174.818 174.900 0.340 0.000 1.151 103 G CA 0.283 45.538 45.100 0.257 0.000 0.824 103 G HN 0.575 nan 8.290 nan 0.000 0.543 104 T N 0.379 115.070 114.554 0.229 0.000 2.848 104 T HA 0.553 4.898 4.350 -0.009 0.000 0.285 104 T C -1.673 172.953 174.700 -0.123 0.000 0.995 104 T CA -0.311 61.838 62.100 0.081 0.000 0.970 104 T CB 2.255 71.097 68.868 -0.043 0.000 0.976 104 T HN 0.140 nan 8.240 nan 0.000 0.441 105 L N 4.810 125.855 121.223 -0.297 0.000 2.356 105 L HA 0.803 5.138 4.340 -0.009 0.000 0.277 105 L C -1.373 175.234 176.870 -0.438 0.000 0.996 105 L CA -0.549 53.916 54.840 -0.624 0.000 0.822 105 L CB 1.615 42.820 42.059 -1.424 0.000 1.256 105 L HN 0.424 nan 8.230 nan 0.000 0.413 106 V N 6.449 126.091 119.914 -0.454 0.000 2.409 106 V HA 0.413 4.528 4.120 -0.009 0.000 0.291 106 V C -0.102 175.782 176.094 -0.349 0.000 1.020 106 V CA -0.506 61.535 62.300 -0.433 0.000 0.848 106 V CB 1.493 32.883 31.823 -0.723 0.000 0.990 106 V HN 0.608 nan 8.190 nan 0.000 0.430 107 L N 4.735 125.798 121.223 -0.267 0.000 2.268 107 L HA 0.677 5.011 4.340 -0.009 0.000 0.289 107 L C 0.576 177.352 176.870 -0.156 0.000 1.064 107 L CA -0.126 54.602 54.840 -0.185 0.000 0.824 107 L CB 1.103 43.084 42.059 -0.131 0.000 1.202 107 L HN 0.756 nan 8.230 nan 0.000 0.433 108 A N 1.304 124.037 122.820 -0.145 0.000 3.253 108 A HA 0.331 4.645 4.320 -0.009 0.000 0.290 108 A C 0.898 178.424 177.584 -0.095 0.000 0.950 108 A CA -0.297 51.664 52.037 -0.127 0.000 0.986 108 A CB -0.108 18.805 19.000 -0.145 0.000 1.104 108 A HN 0.704 nan 8.150 nan 0.000 0.481 109 T N -3.371 111.135 114.554 -0.079 0.000 3.065 109 T HA 0.445 4.790 4.350 -0.009 0.000 0.252 109 T C 1.454 176.115 174.700 -0.064 0.000 1.099 109 T CA 1.033 63.097 62.100 -0.060 0.000 1.063 109 T CB 0.001 68.846 68.868 -0.040 0.000 0.948 109 T HN 1.934 nan 8.240 nan 0.000 0.506 110 G N 1.948 110.703 108.800 -0.075 0.000 2.531 110 G HA2 0.199 4.154 3.960 -0.009 0.000 0.274 110 G HA3 0.199 4.154 3.960 -0.009 0.000 0.274 110 G C 0.027 174.887 174.900 -0.067 0.000 1.159 110 G CA -0.074 44.978 45.100 -0.080 0.000 0.969 110 G HN 1.520 nan 8.290 nan 0.000 0.554 111 A N -1.635 121.147 122.820 -0.063 0.000 2.568 111 A HA 1.075 5.390 4.320 -0.009 0.000 0.291 111 A C -0.166 177.394 177.584 -0.041 0.000 1.159 111 A CA 0.510 52.517 52.037 -0.051 0.000 0.679 111 A CB 0.804 19.769 19.000 -0.057 0.000 1.285 111 A HN 2.661 nan 8.150 nan 0.000 0.428 112 A N 0.082 122.883 122.820 -0.032 0.000 2.374 112 A HA 0.836 5.151 4.320 -0.009 0.000 0.317 112 A C -2.957 174.616 177.584 -0.018 0.000 1.094 112 A CA -1.873 50.152 52.037 -0.020 0.000 0.765 112 A CB 0.801 19.794 19.000 -0.012 0.000 1.268 112 A HN 0.413 nan 8.150 nan 0.000 0.438 113 P HA 0.015 nan 4.420 nan 0.000 0.255 113 P C -0.170 177.129 177.300 -0.001 0.000 1.173 113 P CA 0.438 63.536 63.100 -0.004 0.000 0.780 113 P CB 0.100 31.806 31.700 0.010 0.000 0.758 114 R N 2.766 123.263 120.500 -0.004 0.000 2.585 114 R HA 0.289 4.624 4.340 -0.009 0.000 0.275 114 R C 0.456 176.758 176.300 0.005 0.000 1.018 114 R CA 0.121 56.220 56.100 -0.002 0.000 1.072 114 R CB 0.338 30.636 30.300 -0.004 0.000 0.953 114 R HN 0.458 nan 8.270 nan 0.000 0.419 115 A N 3.209 126.032 122.820 0.005 0.000 2.248 115 A HA 0.525 4.840 4.320 -0.009 0.000 0.316 115 A C -1.256 176.332 177.584 0.006 0.000 1.101 115 A CA -0.599 51.442 52.037 0.007 0.000 0.875 115 A CB 1.086 20.089 19.000 0.006 0.000 1.207 115 A HN 0.476 nan 8.150 nan 0.000 0.504 116 L N 1.019 122.245 121.223 0.005 0.000 2.427 116 L HA 0.480 4.814 4.340 -0.009 0.000 0.264 116 L C -2.001 174.870 176.870 0.001 0.000 0.989 116 L CA -1.835 53.008 54.840 0.005 0.000 0.865 116 L CB 1.373 43.436 42.059 0.007 0.000 1.209 116 L HN 0.388 nan 8.230 nan 0.000 0.430 117 P HA -0.190 nan 4.420 nan 0.000 0.218 117 P C 1.275 178.574 177.300 -0.002 0.000 1.154 117 P CA 1.845 64.945 63.100 -0.001 0.000 0.872 117 P CB 0.094 31.794 31.700 0.001 0.000 0.790 118 T N -1.009 113.544 114.554 -0.001 0.000 2.869 118 T HA -0.134 4.211 4.350 -0.009 0.000 0.270 118 T C 1.127 175.824 174.700 -0.005 0.000 1.082 118 T CA 1.119 63.218 62.100 -0.002 0.000 1.123 118 T CB -0.586 68.282 68.868 0.001 0.000 0.856 118 T HN 0.093 nan 8.240 nan 0.000 0.499 119 L N 0.410 121.629 121.223 -0.008 0.000 2.965 119 L HA 0.314 4.648 4.340 -0.009 0.000 0.254 119 L C 0.260 177.117 176.870 -0.021 0.000 1.220 119 L CA -0.194 54.636 54.840 -0.015 0.000 1.023 119 L CB 0.088 42.136 42.059 -0.017 0.000 1.355 119 L HN -0.123 nan 8.230 nan 0.000 0.545 120 Q N 1.918 121.709 119.800 -0.016 0.000 2.359 120 Q HA 0.331 4.666 4.340 -0.009 0.000 0.249 120 Q C 0.998 176.988 176.000 -0.017 0.000 1.181 120 Q CA 0.237 56.030 55.803 -0.015 0.000 0.897 120 Q CB 0.091 28.823 28.738 -0.009 0.000 1.424 120 Q HN 0.420 nan 8.270 nan 0.000 0.478 121 G N 2.560 111.346 108.800 -0.023 0.000 2.363 121 G HA2 -0.104 3.851 3.960 -0.009 0.000 0.286 121 G HA3 -0.104 3.851 3.960 -0.009 0.000 0.286 121 G C -0.118 174.769 174.900 -0.021 0.000 0.975 121 G CA 0.262 45.348 45.100 -0.023 0.000 1.309 121 G HN 0.736 nan 8.290 nan 0.000 0.491 122 A N 1.749 124.554 122.820 -0.025 0.000 2.709 122 A HA 0.895 5.210 4.320 -0.009 0.000 0.332 122 A C 1.231 178.801 177.584 -0.024 0.000 1.241 122 A CA 0.749 52.773 52.037 -0.021 0.000 0.782 122 A CB 0.259 19.248 19.000 -0.019 0.000 1.109 122 A HN 2.318 nan 8.150 nan 0.000 0.472 123 T N 0.170 114.712 114.554 -0.020 0.000 13.815 123 T HA -0.402 3.943 4.350 -0.009 0.000 0.419 123 T C 1.180 175.864 174.700 -0.026 0.000 1.441 123 T CA 1.630 63.718 62.100 -0.020 0.000 2.340 123 T CB -2.019 66.840 68.868 -0.016 0.000 2.774 123 T HN 2.053 nan 8.240 nan 0.000 0.428 124 M N 3.139 122.724 119.600 -0.025 0.000 2.231 124 M HA 0.296 4.771 4.480 -0.009 0.000 0.299 124 M C -2.474 173.794 176.300 -0.053 0.000 1.076 124 M CA -0.685 54.598 55.300 -0.029 0.000 1.152 124 M CB -0.790 31.798 32.600 -0.020 0.000 1.414 124 M HN 0.304 nan 8.290 nan 0.000 0.439 125 P HA 0.113 nan 4.420 nan 0.000 0.266 125 P C -1.231 175.957 177.300 -0.186 0.000 1.193 125 P CA -0.150 62.862 63.100 -0.145 0.000 0.770 125 P CB 0.497 32.146 31.700 -0.086 0.000 0.836 126 V N 3.376 123.090 119.914 -0.332 0.000 2.623 126 V HA 0.395 4.510 4.120 -0.009 0.000 0.304 126 V C -0.474 175.408 176.094 -0.352 0.000 1.054 126 V CA -0.398 61.761 62.300 -0.234 0.000 0.882 126 V CB 1.690 33.441 31.823 -0.119 0.000 1.002 126 V HN 0.642 nan 8.190 nan 0.000 0.424 127 H N 0.911 119.990 119.070 0.016 0.000 2.946 127 H HA 0.783 5.334 4.556 -0.009 0.000 0.365 127 H C -0.307 175.032 175.328 0.018 0.000 1.197 127 H CA -0.586 55.474 56.048 0.019 0.000 1.131 127 H CB 2.372 32.149 29.762 0.025 0.000 1.849 127 H HN 0.745 nan 8.280 nan 0.000 0.555 128 T N -0.046 114.620 114.554 0.186 0.000 2.887 128 T HA 0.539 4.884 4.350 -0.009 0.000 0.288 128 T C -1.167 173.575 174.700 0.071 0.000 1.021 128 T CA -0.943 61.215 62.100 0.097 0.000 1.000 128 T CB 1.563 70.469 68.868 0.063 0.000 1.034 128 T HN 0.288 nan 8.240 nan 0.000 0.467 129 L N 2.306 123.555 121.223 0.043 0.000 2.325 129 L HA 0.745 5.080 4.340 -0.009 0.000 0.281 129 L C 0.614 177.493 176.870 0.015 0.000 1.004 129 L CA -0.204 54.651 54.840 0.025 0.000 0.823 129 L CB 1.291 43.366 42.059 0.028 0.000 1.236 129 L HN 0.894 nan 8.230 nan 0.000 0.415 130 R N 1.604 122.114 120.500 0.016 0.000 3.643 130 R HA 0.108 4.443 4.340 -0.009 0.000 0.069 130 R C -0.194 176.135 176.300 0.048 0.000 0.766 130 R CA 0.894 57.003 56.100 0.016 0.000 2.179 130 R CB 0.325 30.630 30.300 0.009 0.000 1.514 130 R HN 0.706 nan 8.270 nan 0.000 0.455 131 T N -0.647 113.937 114.554 0.051 0.000 2.936 131 T HA 0.282 4.627 4.350 -0.009 0.000 0.282 131 T C 1.212 175.916 174.700 0.007 0.000 1.003 131 T CA -0.660 61.505 62.100 0.108 0.000 1.005 131 T CB 1.447 70.371 68.868 0.093 0.000 1.097 131 T HN 0.013 nan 8.240 nan 0.000 0.532 132 L N 0.503 121.668 121.223 -0.097 0.000 2.042 132 L HA 0.019 4.354 4.340 -0.009 0.000 0.210 132 L C 2.516 179.266 176.870 -0.200 0.000 1.076 132 L CA 1.944 56.550 54.840 -0.390 0.000 0.749 132 L CB -1.200 40.413 42.059 -0.743 0.000 0.893 132 L HN 0.892 nan 8.230 nan 0.000 0.432 133 E N -0.302 119.837 120.200 -0.101 0.000 2.150 133 E HA -0.170 4.174 4.350 -0.009 0.000 0.193 133 E C 1.193 177.769 176.600 -0.041 0.000 0.985 133 E CA 0.894 57.267 56.400 -0.044 0.000 0.814 133 E CB -0.258 29.434 29.700 -0.013 0.000 0.752 133 E HN 0.428 nan 8.360 nan 0.000 0.466 134 D N -1.220 119.157 120.400 -0.039 0.000 2.355 134 D HA 0.114 4.749 4.640 -0.009 0.000 0.253 134 D C 0.258 176.519 176.300 -0.064 0.000 1.187 134 D CA 0.728 54.701 54.000 -0.045 0.000 0.900 134 D CB 0.257 41.059 40.800 0.002 0.000 0.915 134 D HN 0.251 nan 8.370 nan 0.000 0.516 135 A N -0.931 121.862 122.820 -0.045 0.000 2.189 135 A HA 0.125 4.440 4.320 -0.009 0.000 0.177 135 A C 1.816 179.535 177.584 0.226 0.000 1.745 135 A CA -0.265 51.816 52.037 0.074 0.000 1.284 135 A CB 0.384 19.382 19.000 -0.003 0.000 1.508 135 A HN 0.058 nan 8.150 nan 0.000 0.440 136 R N 0.601 121.194 120.500 0.156 0.000 2.173 136 R HA 0.134 4.469 4.340 -0.009 0.000 0.208 136 R C 1.979 178.278 176.300 -0.002 0.000 1.035 136 R CA 0.981 57.164 56.100 0.139 0.000 1.004 136 R CB -0.137 30.251 30.300 0.146 0.000 0.917 136 R HN 0.438 nan 8.270 nan 0.000 0.462 137 R N 0.430 120.874 120.500 -0.094 0.000 2.092 137 R HA -0.039 4.296 4.340 -0.009 0.000 0.231 137 R C 1.776 177.975 176.300 -0.169 0.000 1.119 137 R CA 1.101 57.118 56.100 -0.139 0.000 0.970 137 R CB -0.469 29.702 30.300 -0.215 0.000 0.864 137 R HN 0.077 nan 8.270 nan 0.000 0.440 138 I N 1.270 121.684 120.570 -0.260 0.000 2.142 138 I HA -0.279 3.886 4.170 -0.009 0.000 0.240 138 I C 2.722 178.819 176.117 -0.034 0.000 1.078 138 I CA 1.505 62.739 61.300 -0.110 0.000 1.343 138 I CB -0.583 37.372 38.000 -0.076 0.000 1.046 138 I HN 0.155 nan 8.210 nan 0.000 0.405 139 Q N 0.672 120.455 119.800 -0.029 0.000 2.291 139 Q HA -0.132 4.203 4.340 -0.009 0.000 0.206 139 Q C 1.921 177.884 176.000 -0.062 0.000 0.976 139 Q CA 1.599 57.363 55.803 -0.065 0.000 0.875 139 Q CB -0.036 28.609 28.738 -0.154 0.000 0.927 139 Q HN 0.564 nan 8.270 nan 0.000 0.450 140 A N -0.883 121.915 122.820 -0.037 0.000 2.251 140 A HA 0.225 4.540 4.320 -0.009 0.000 0.209 140 A C 1.638 179.222 177.584 -0.001 0.000 1.187 140 A CA 0.696 52.720 52.037 -0.022 0.000 0.823 140 A CB 0.047 19.042 19.000 -0.008 0.000 0.846 140 A HN 0.435 nan 8.150 nan 0.000 0.486 141 G N -1.297 107.508 108.800 0.008 0.000 2.848 141 G HA2 0.294 4.249 3.960 -0.009 0.000 0.213 141 G HA3 0.294 4.249 3.960 -0.009 0.000 0.213 141 G C 0.552 175.462 174.900 0.017 0.000 1.101 141 G CA -0.056 45.062 45.100 0.029 0.000 0.778 141 G HN 0.282 nan 8.290 nan 0.000 0.536 142 L N 2.492 123.716 121.223 0.002 0.000 2.912 142 L HA 0.305 4.640 4.340 -0.009 0.000 0.246 142 L C 0.899 177.761 176.870 -0.013 0.000 1.371 142 L CA -0.212 54.626 54.840 -0.003 0.000 1.196 142 L CB -0.270 41.782 42.059 -0.012 0.000 1.596 142 L HN -0.073 nan 8.230 nan 0.000 0.429 143 R N 1.162 121.657 120.500 -0.009 0.000 2.480 143 R HA -0.017 4.318 4.340 -0.009 0.000 0.303 143 R C -1.262 175.031 176.300 -0.013 0.000 0.985 143 R CA -1.345 54.746 56.100 -0.014 0.000 1.051 143 R CB 0.443 30.737 30.300 -0.010 0.000 0.935 143 R HN 0.080 nan 8.270 nan 0.000 0.410 144 P HA -0.273 nan 4.420 nan 0.000 0.226 144 P C 0.753 178.047 177.300 -0.010 0.000 1.154 144 P CA 1.653 64.742 63.100 -0.019 0.000 0.901 144 P CB 0.220 31.906 31.700 -0.024 0.000 0.788 145 Q N -1.493 118.301 119.800 -0.010 0.000 2.389 145 Q HA 0.046 4.381 4.340 -0.009 0.000 0.204 145 Q C 0.607 176.606 176.000 -0.002 0.000 0.944 145 Q CA 0.254 56.053 55.803 -0.007 0.000 0.908 145 Q CB 0.037 28.768 28.738 -0.012 0.000 1.002 145 Q HN 0.286 nan 8.270 nan 0.000 0.493 146 S N 0.303 116.005 115.700 0.003 0.000 2.596 146 S HA 0.083 4.548 4.470 -0.009 0.000 0.260 146 S C 0.615 175.234 174.600 0.031 0.000 1.336 146 S CA -0.357 57.847 58.200 0.008 0.000 0.993 146 S CB 1.133 64.340 63.200 0.011 0.000 0.923 146 S HN 0.198 nan 8.310 nan 0.000 0.567 147 R N 0.048 120.561 120.500 0.022 0.000 1.241 147 R HA 0.626 4.961 4.340 -0.009 0.000 0.092 147 R C -0.276 176.092 176.300 0.114 0.000 1.017 147 R CA 0.561 56.701 56.100 0.066 0.000 1.983 147 R CB -0.494 29.784 30.300 -0.036 0.000 0.739 147 R HN 0.677 nan 8.270 nan 0.000 0.695 148 L N -2.278 119.004 121.223 0.097 0.000 1.598 148 L HA 0.084 4.419 4.340 -0.009 0.000 0.349 148 L C -2.216 174.705 176.870 0.084 0.000 1.071 148 L CA 0.051 54.935 54.840 0.075 0.000 1.192 148 L CB -0.726 41.368 42.059 0.058 0.000 0.360 148 L HN 0.409 nan 8.230 nan 0.000 0.094 149 L N 1.237 122.493 121.223 0.056 0.000 2.327 149 L HA 0.997 5.332 4.340 -0.009 0.000 0.258 149 L C -0.818 176.073 176.870 0.036 0.000 1.024 149 L CA -0.758 54.107 54.840 0.043 0.000 0.825 149 L CB 2.055 44.135 42.059 0.036 0.000 1.386 149 L HN 0.655 nan 8.230 nan 0.000 0.417 150 I N 1.476 122.062 120.570 0.028 0.000 2.548 150 I HA 0.363 4.527 4.170 -0.009 0.000 0.287 150 I C -0.467 175.668 176.117 0.030 0.000 1.103 150 I CA -0.913 60.408 61.300 0.034 0.000 1.049 150 I CB 2.058 40.082 38.000 0.039 0.000 1.232 150 I HN 0.480 nan 8.210 nan 0.000 0.429 151 V N 4.946 124.880 119.914 0.033 0.000 3.051 151 V HA 0.507 4.622 4.120 -0.009 0.000 0.306 151 V C 0.901 177.021 176.094 0.042 0.000 1.083 151 V CA 0.979 63.299 62.300 0.033 0.000 1.104 151 V CB 1.392 33.233 31.823 0.030 0.000 1.027 151 V HN 1.058 nan 8.190 nan 0.000 0.483 152 G N 3.747 112.577 108.800 0.049 0.000 3.396 152 G HA2 -0.099 3.856 3.960 -0.009 0.000 0.570 152 G HA3 -0.099 3.856 3.960 -0.009 0.000 0.570 152 G C 0.545 175.486 174.900 0.068 0.000 0.746 152 G CA -0.122 45.013 45.100 0.058 0.000 1.148 152 G HN 1.740 nan 8.290 nan 0.000 0.549 153 G N 2.028 110.884 108.800 0.094 0.000 3.530 153 G HA2 0.627 4.582 3.960 -0.009 0.000 0.269 153 G HA3 0.627 4.582 3.960 -0.009 0.000 0.269 153 G C 0.890 175.825 174.900 0.059 0.000 1.314 153 G CA 0.776 45.935 45.100 0.099 0.000 1.441 153 G HN 1.206 nan 8.290 nan 0.000 0.595 154 G N -0.716 108.106 108.800 0.036 0.000 2.562 154 G HA2 0.365 4.320 3.960 -0.009 0.000 0.275 154 G HA3 0.365 4.320 3.960 -0.009 0.000 0.275 154 G C 1.432 176.330 174.900 -0.003 0.000 1.196 154 G CA 0.122 45.224 45.100 0.004 0.000 0.908 154 G HN 0.579 nan 8.290 nan 0.000 0.524 155 V N -0.524 119.367 119.914 -0.038 0.000 2.357 155 V HA -0.299 3.816 4.120 -0.009 0.000 0.257 155 V C 2.299 178.378 176.094 -0.024 0.000 1.082 155 V CA 2.349 64.621 62.300 -0.047 0.000 1.078 155 V CB -0.979 30.767 31.823 -0.129 0.000 0.663 155 V HN 0.630 nan 8.190 nan 0.000 0.455 156 I N 0.931 121.487 120.570 -0.023 0.000 3.035 156 I HA 0.235 4.400 4.170 -0.009 0.000 0.271 156 I C 2.689 178.826 176.117 0.032 0.000 1.190 156 I CA 0.906 62.206 61.300 -0.000 0.000 1.472 156 I CB -0.875 37.119 38.000 -0.009 0.000 1.116 156 I HN 0.341 nan 8.210 nan 0.000 0.443 157 G N 1.777 110.598 108.800 0.035 0.000 2.421 157 G HA2 -0.154 3.801 3.960 -0.009 0.000 0.216 157 G HA3 -0.154 3.801 3.960 -0.009 0.000 0.216 157 G C 1.676 176.630 174.900 0.090 0.000 1.171 157 G CA 0.569 45.703 45.100 0.057 0.000 0.775 157 G HN 0.253 nan 8.290 nan 0.000 0.543 158 L N -0.101 121.179 121.223 0.095 0.000 2.395 158 L HA 0.135 4.469 4.340 -0.009 0.000 0.218 158 L C 2.713 179.707 176.870 0.207 0.000 1.130 158 L CA 0.508 55.446 54.840 0.163 0.000 0.826 158 L CB -0.007 42.076 42.059 0.039 0.000 0.941 158 L HN 0.273 nan 8.230 nan 0.000 0.451 159 E N -0.215 120.055 120.200 0.118 0.000 2.122 159 E HA -0.119 4.226 4.350 -0.009 0.000 0.190 159 E C 2.221 178.888 176.600 0.112 0.000 0.977 159 E CA 0.720 57.191 56.400 0.118 0.000 0.820 159 E CB 0.064 29.806 29.700 0.069 0.000 0.770 159 E HN 0.410 nan 8.360 nan 0.000 0.462 160 L N 0.675 121.952 121.223 0.089 0.000 2.141 160 L HA -0.115 4.220 4.340 -0.009 0.000 0.209 160 L C 2.478 179.384 176.870 0.059 0.000 1.094 160 L CA 0.834 55.715 54.840 0.070 0.000 0.763 160 L CB -0.314 41.781 42.059 0.060 0.000 0.908 160 L HN 0.120 nan 8.230 nan 0.000 0.437 161 A N 0.087 122.959 122.820 0.085 0.000 1.902 161 A HA -0.172 4.142 4.320 -0.009 0.000 0.217 161 A C 2.462 180.003 177.584 -0.072 0.000 1.181 161 A CA 1.838 53.892 52.037 0.028 0.000 0.623 161 A CB -0.686 18.375 19.000 0.102 0.000 0.818 161 A HN 0.382 nan 8.150 nan 0.000 0.443 162 A N -0.742 122.069 122.820 -0.015 0.000 2.067 162 A HA 0.060 4.375 4.320 -0.009 0.000 0.217 162 A C 2.291 179.879 177.584 0.006 0.000 1.156 162 A CA 1.998 54.000 52.037 -0.057 0.000 0.683 162 A CB -0.962 18.123 19.000 0.142 0.000 0.808 162 A HN 0.732 nan 8.150 nan 0.000 0.455 163 T N -2.781 111.793 114.554 0.034 0.000 3.014 163 T HA 0.248 4.593 4.350 -0.009 0.000 0.263 163 T C 1.864 176.565 174.700 0.001 0.000 1.078 163 T CA 1.274 63.391 62.100 0.029 0.000 1.135 163 T CB -0.426 68.469 68.868 0.045 0.000 0.895 163 T HN 0.458 nan 8.240 nan 0.000 0.480 164 A N 3.963 126.779 122.820 -0.007 0.000 1.862 164 A HA -0.194 4.121 4.320 -0.009 0.000 0.214 164 A C 2.404 179.965 177.584 -0.038 0.000 1.228 164 A CA 2.928 54.953 52.037 -0.021 0.000 0.665 164 A CB -1.161 17.824 19.000 -0.025 0.000 0.845 164 A HN 0.770 nan 8.150 nan 0.000 0.459 165 R N -0.918 119.541 120.500 -0.068 0.000 2.224 165 R HA -0.226 4.109 4.340 -0.009 0.000 0.251 165 R C 1.758 178.024 176.300 -0.056 0.000 1.123 165 R CA 2.685 58.734 56.100 -0.084 0.000 0.944 165 R CB -2.167 28.050 30.300 -0.139 0.000 0.910 165 R HN 0.393 nan 8.270 nan 0.000 0.440 166 T N 0.020 114.549 114.554 -0.042 0.000 2.822 166 T HA -0.095 4.250 4.350 -0.009 0.000 0.270 166 T C 1.827 176.511 174.700 -0.026 0.000 1.064 166 T CA 1.527 63.612 62.100 -0.026 0.000 1.131 166 T CB -0.339 68.524 68.868 -0.007 0.000 0.858 166 T HN 0.597 nan 8.240 nan 0.000 0.483 167 A N 0.267 123.070 122.820 -0.028 0.000 2.123 167 A HA 0.502 4.817 4.320 -0.009 0.000 0.214 167 A C 1.768 179.337 177.584 -0.025 0.000 1.152 167 A CA 0.826 52.845 52.037 -0.030 0.000 0.728 167 A CB -0.429 18.552 19.000 -0.032 0.000 0.814 167 A HN 0.792 nan 8.150 nan 0.000 0.464 168 G N -1.196 107.589 108.800 -0.024 0.000 2.270 168 G HA2 -0.069 3.886 3.960 -0.009 0.000 0.224 168 G HA3 -0.069 3.886 3.960 -0.009 0.000 0.224 168 G C -0.260 174.640 174.900 -0.000 0.000 1.079 168 G CA -0.054 45.036 45.100 -0.016 0.000 0.807 168 G HN 0.950 nan 8.290 nan 0.000 0.492 169 V N 1.403 121.318 119.914 0.000 0.000 2.378 169 V HA 0.377 4.492 4.120 -0.009 0.000 0.288 169 V C 0.557 176.674 176.094 0.039 0.000 1.016 169 V CA -1.258 61.056 62.300 0.023 0.000 0.840 169 V CB 1.672 33.499 31.823 0.007 0.000 0.994 169 V HN 0.486 nan 8.190 nan 0.000 0.431 170 H N 5.622 124.673 119.070 -0.031 0.000 3.291 170 H HA 0.236 4.787 4.556 -0.009 0.000 0.256 170 H C 0.149 175.458 175.328 -0.032 0.000 1.315 170 H CA -0.069 55.958 56.048 -0.035 0.000 1.521 170 H CB 0.576 30.320 29.762 -0.030 0.000 1.621 170 H HN 0.532 nan 8.280 nan 0.000 0.498 171 V N 3.409 123.221 119.914 -0.170 0.000 4.036 171 V HA 0.076 4.191 4.120 -0.009 0.000 0.279 171 V C 0.882 176.898 176.094 -0.131 0.000 0.989 171 V CA -0.191 62.041 62.300 -0.113 0.000 1.003 171 V CB 0.143 31.887 31.823 -0.131 0.000 1.209 171 V HN 0.790 nan 8.190 nan 0.000 0.447 172 S N -0.251 115.402 115.700 -0.078 0.000 2.232 172 S HA 0.214 4.679 4.470 -0.009 0.000 0.288 172 S C -1.295 173.285 174.600 -0.035 0.000 0.681 172 S CA -0.572 57.596 58.200 -0.053 0.000 0.814 172 S CB -0.044 63.176 63.200 0.034 0.000 1.227 172 S HN 0.772 nan 8.310 nan 0.000 0.439 173 L N 5.759 126.946 121.223 -0.060 0.000 2.294 173 L HA 0.779 5.114 4.340 -0.009 0.000 0.283 173 L C -0.743 176.073 176.870 -0.090 0.000 1.015 173 L CA -0.471 54.344 54.840 -0.042 0.000 0.831 173 L CB 1.168 43.224 42.059 -0.006 0.000 1.217 173 L HN 0.408 nan 8.230 nan 0.000 0.420 174 V N 3.509 123.396 119.914 -0.045 0.000 2.370 174 V HA 0.528 4.642 4.120 -0.009 0.000 0.283 174 V C -0.247 175.863 176.094 0.026 0.000 1.023 174 V CA -0.666 61.608 62.300 -0.043 0.000 0.857 174 V CB 1.352 33.161 31.823 -0.022 0.000 0.985 174 V HN 0.755 nan 8.190 nan 0.000 0.443 175 E N 2.373 122.625 120.200 0.088 0.000 2.277 175 E HA 0.498 4.843 4.350 -0.009 0.000 0.266 175 E C 0.712 177.415 176.600 0.172 0.000 0.901 175 E CA -0.341 56.157 56.400 0.164 0.000 0.782 175 E CB 2.188 32.052 29.700 0.273 0.000 1.228 175 E HN 0.761 nan 8.360 nan 0.000 0.424 176 T N 0.483 115.107 114.554 0.116 0.000 3.129 176 T HA 0.157 4.502 4.350 -0.009 0.000 0.251 176 T C 0.270 175.017 174.700 0.078 0.000 1.117 176 T CA -0.032 62.120 62.100 0.086 0.000 1.034 176 T CB -0.041 68.859 68.868 0.054 0.000 0.968 176 T HN 0.275 nan 8.240 nan 0.000 0.526 177 Q N 0.558 120.411 119.800 0.088 0.000 2.496 177 Q HA 0.353 4.688 4.340 -0.009 0.000 0.286 177 Q C -2.203 173.774 176.000 -0.038 0.000 1.103 177 Q CA -2.309 53.508 55.803 0.023 0.000 0.813 177 Q CB 1.836 30.573 28.738 -0.002 0.000 1.444 177 Q HN -0.027 nan 8.270 nan 0.000 0.443 178 P HA -0.109 nan 4.420 nan 0.000 0.214 178 P C 0.057 176.900 177.300 -0.761 0.000 1.162 178 P CA 1.429 64.363 63.100 -0.277 0.000 0.871 178 P CB 0.446 32.047 31.700 -0.165 0.000 0.783 179 R N -0.698 119.485 120.500 -0.528 0.000 2.523 179 R HA 0.581 4.916 4.340 -0.009 0.000 0.216 179 R C 0.851 176.894 176.300 -0.429 0.000 1.279 179 R CA -0.739 55.010 56.100 -0.585 0.000 1.015 179 R CB -0.633 29.520 30.300 -0.245 0.000 1.756 179 R HN -0.073 nan 8.270 nan 0.000 0.528 180 L N 0.021 121.149 121.223 -0.160 0.000 2.335 180 L HA 0.406 4.740 4.340 -0.009 0.000 0.268 180 L C 0.142 177.014 176.870 0.003 0.000 1.016 180 L CA -1.115 53.726 54.840 0.002 0.000 0.805 180 L CB 0.729 42.826 42.059 0.063 0.000 1.311 180 L HN 0.618 nan 8.230 nan 0.000 0.456 181 M N 0.203 119.820 119.600 0.028 0.000 2.175 181 M HA -0.230 4.245 4.480 -0.009 0.000 0.192 181 M C 0.711 177.030 176.300 0.031 0.000 0.473 181 M CA 0.187 55.506 55.300 0.033 0.000 0.414 181 M CB -1.290 31.346 32.600 0.060 0.000 1.069 181 M HN 0.677 nan 8.290 nan 0.000 0.933 182 S N -0.718 114.990 115.700 0.013 0.000 2.446 182 S HA -0.046 4.419 4.470 -0.009 0.000 0.225 182 S C 1.545 176.156 174.600 0.018 0.000 1.016 182 S CA 0.917 59.123 58.200 0.010 0.000 0.943 182 S CB -0.073 63.124 63.200 -0.005 0.000 0.786 182 S HN 0.772 nan 8.310 nan 0.000 0.508 183 R N 1.417 121.923 120.500 0.010 0.000 2.193 183 R HA -0.011 4.324 4.340 -0.009 0.000 0.229 183 R C 1.364 177.679 176.300 0.025 0.000 1.110 183 R CA 1.414 57.515 56.100 0.002 0.000 0.988 183 R CB -0.090 30.192 30.300 -0.029 0.000 0.871 183 R HN 0.407 nan 8.270 nan 0.000 0.458 184 A N -0.892 121.963 122.820 0.058 0.000 1.792 184 A HA 0.394 4.709 4.320 -0.009 0.000 0.189 184 A C 0.399 178.086 177.584 0.172 0.000 1.926 184 A CA 0.151 52.263 52.037 0.125 0.000 1.493 184 A CB -0.293 18.797 19.000 0.149 0.000 1.554 184 A HN 0.321 nan 8.150 nan 0.000 0.340 185 A N 1.326 124.249 122.820 0.171 0.000 2.448 185 A HA 0.564 4.879 4.320 -0.009 0.000 0.239 185 A C -2.481 175.164 177.584 0.102 0.000 1.080 185 A CA -0.648 51.482 52.037 0.154 0.000 0.779 185 A CB -0.627 18.458 19.000 0.142 0.000 1.026 185 A HN 0.236 nan 8.150 nan 0.000 0.499 186 P HA 0.334 nan 4.420 nan 0.000 0.277 186 P C 0.524 177.867 177.300 0.072 0.000 1.240 186 P CA 0.324 63.470 63.100 0.076 0.000 0.798 186 P CB 0.960 32.708 31.700 0.080 0.000 0.979 187 A N 1.786 124.637 122.820 0.053 0.000 1.969 187 A HA -0.136 4.179 4.320 -0.009 0.000 0.218 187 A C 1.807 179.424 177.584 0.056 0.000 1.169 187 A CA 2.189 54.249 52.037 0.038 0.000 0.635 187 A CB -1.941 17.071 19.000 0.020 0.000 0.810 187 A HN 0.605 nan 8.150 nan 0.000 0.445 188 T N 0.115 114.712 114.554 0.071 0.000 2.684 188 T HA -0.202 4.143 4.350 -0.009 0.000 0.267 188 T C 1.828 176.622 174.700 0.156 0.000 1.036 188 T CA 1.532 63.686 62.100 0.091 0.000 1.148 188 T CB -0.512 68.411 68.868 0.091 0.000 0.863 188 T HN 0.305 nan 8.240 nan 0.000 0.436 189 L N 1.482 122.812 121.223 0.178 0.000 1.994 189 L HA 0.129 4.464 4.340 -0.009 0.000 0.208 189 L C 2.781 179.791 176.870 0.233 0.000 1.071 189 L CA 1.868 56.857 54.840 0.249 0.000 0.745 189 L CB -0.916 41.247 42.059 0.173 0.000 0.892 189 L HN 0.272 nan 8.230 nan 0.000 0.431 190 A N -0.155 122.747 122.820 0.138 0.000 2.024 190 A HA -0.257 4.058 4.320 -0.009 0.000 0.220 190 A C 1.816 179.451 177.584 0.085 0.000 1.164 190 A CA 1.808 53.898 52.037 0.088 0.000 0.643 190 A CB -1.037 17.982 19.000 0.032 0.000 0.806 190 A HN 0.760 nan 8.150 nan 0.000 0.451 191 D N -1.465 118.999 120.400 0.105 0.000 2.137 191 D HA -0.169 4.466 4.640 -0.009 0.000 0.202 191 D C 1.617 178.009 176.300 0.152 0.000 0.970 191 D CA 1.090 55.147 54.000 0.096 0.000 0.837 191 D CB -0.711 40.134 40.800 0.074 0.000 0.981 191 D HN 0.390 nan 8.370 nan 0.000 0.475 192 F N 0.839 120.822 119.950 0.055 0.000 2.333 192 F HA -0.018 4.504 4.527 -0.009 0.000 0.300 192 F C 1.765 177.642 175.800 0.129 0.000 1.083 192 F CA 0.760 58.803 58.000 0.071 0.000 1.395 192 F CB 0.113 39.139 39.000 0.044 0.000 1.056 192 F HN -0.091 nan 8.300 nan 0.000 0.529 193 V N -0.105 119.841 119.914 0.052 0.000 2.649 193 V HA -0.071 4.044 4.120 -0.009 0.000 0.248 193 V C 2.569 178.643 176.094 -0.034 0.000 1.054 193 V CA 1.328 63.584 62.300 -0.074 0.000 1.073 193 V CB -0.617 31.191 31.823 -0.024 0.000 0.699 193 V HN 0.433 nan 8.190 nan 0.000 0.463 194 A N 1.422 124.273 122.820 0.051 0.000 1.929 194 A HA -0.179 4.136 4.320 -0.009 0.000 0.216 194 A C 2.256 179.898 177.584 0.098 0.000 1.176 194 A CA 1.657 53.773 52.037 0.133 0.000 0.628 194 A CB -0.332 18.818 19.000 0.251 0.000 0.816 194 A HN 0.665 nan 8.150 nan 0.000 0.444 195 R N -1.675 118.852 120.500 0.047 0.000 2.075 195 R HA -0.130 4.205 4.340 -0.009 0.000 0.232 195 R C 2.123 178.411 176.300 -0.021 0.000 1.126 195 R CA 1.609 57.719 56.100 0.017 0.000 0.963 195 R CB -1.052 29.258 30.300 0.016 0.000 0.858 195 R HN 0.502 nan 8.270 nan 0.000 0.435 196 Y N 1.471 121.622 120.300 -0.248 0.000 2.097 196 Y HA -0.295 4.249 4.550 -0.009 0.000 0.282 196 Y C 2.317 178.213 175.900 -0.008 0.000 1.152 196 Y CA 2.043 60.004 58.100 -0.233 0.000 1.136 196 Y CB -0.348 37.837 38.460 -0.457 0.000 0.975 196 Y HN 0.183 nan 8.280 nan 0.000 0.498 197 H N -0.937 118.154 119.070 0.035 0.000 2.321 197 H HA -0.148 4.403 4.556 -0.009 0.000 0.300 197 H C 2.328 177.588 175.328 -0.113 0.000 1.087 197 H CA 0.526 56.555 56.048 -0.033 0.000 1.319 197 H CB -0.158 29.634 29.762 0.050 0.000 1.379 197 H HN 0.531 nan 8.280 nan 0.000 0.501 198 A N 1.405 124.260 122.820 0.059 0.000 1.915 198 A HA -0.279 4.036 4.320 -0.009 0.000 0.220 198 A C 2.508 180.045 177.584 -0.078 0.000 1.198 198 A CA 1.971 53.998 52.037 -0.016 0.000 0.647 198 A CB -1.037 17.969 19.000 0.010 0.000 0.825 198 A HN 0.507 nan 8.150 nan 0.000 0.456 199 A N -2.033 120.718 122.820 -0.116 0.000 2.216 199 A HA -0.020 4.295 4.320 -0.009 0.000 0.214 199 A C 1.752 179.208 177.584 -0.213 0.000 1.160 199 A CA 1.242 53.184 52.037 -0.158 0.000 0.725 199 A CB -0.172 18.720 19.000 -0.181 0.000 0.784 199 A HN 0.536 nan 8.150 nan 0.000 0.472 200 Q N -1.752 117.902 119.800 -0.244 0.000 2.194 200 Q HA 0.280 4.615 4.340 -0.009 0.000 0.214 200 Q C 1.165 177.045 176.000 -0.200 0.000 0.838 200 Q CA 0.722 56.370 55.803 -0.258 0.000 0.972 200 Q CB 0.974 29.498 28.738 -0.356 0.000 1.131 200 Q HN 0.760 nan 8.270 nan 0.000 0.498 201 G N 0.132 108.833 108.800 -0.166 0.000 2.905 201 G HA2 -0.257 3.698 3.960 -0.009 0.000 0.199 201 G HA3 -0.257 3.698 3.960 -0.009 0.000 0.199 201 G C 0.136 174.930 174.900 -0.178 0.000 1.370 201 G CA -0.239 44.763 45.100 -0.164 0.000 0.966 201 G HN 0.122 nan 8.290 nan 0.000 0.522 202 V N 3.428 123.228 119.914 -0.190 0.000 2.797 202 V HA 0.082 4.196 4.120 -0.009 0.000 0.264 202 V C 0.732 176.747 176.094 -0.131 0.000 0.949 202 V CA 1.039 63.237 62.300 -0.170 0.000 1.166 202 V CB 0.105 31.861 31.823 -0.112 0.000 0.901 202 V HN 0.516 nan 8.190 nan 0.000 0.464 203 D N 5.193 125.498 120.400 -0.158 0.000 2.479 203 D HA 0.040 4.675 4.640 -0.009 0.000 0.253 203 D C 0.141 176.345 176.300 -0.161 0.000 1.278 203 D CA 0.060 53.983 54.000 -0.128 0.000 1.145 203 D CB -0.003 40.739 40.800 -0.096 0.000 1.118 203 D HN 0.470 nan 8.370 nan 0.000 0.513 204 L N 3.776 124.880 121.223 -0.197 0.000 2.433 204 L HA 0.168 4.502 4.340 -0.009 0.000 0.275 204 L C 1.010 177.491 176.870 -0.647 0.000 1.128 204 L CA 0.198 54.814 54.840 -0.373 0.000 0.875 204 L CB 0.399 42.274 42.059 -0.307 0.000 1.171 204 L HN 0.110 nan 8.230 nan 0.000 0.463 205 R N 3.275 123.410 120.500 -0.609 0.000 2.643 205 R HA 0.743 5.077 4.340 -0.009 0.000 0.272 205 R C -1.239 174.655 176.300 -0.676 0.000 0.995 205 R CA -0.294 55.490 56.100 -0.527 0.000 1.032 205 R CB 1.381 31.555 30.300 -0.210 0.000 1.126 205 R HN 0.316 nan 8.270 nan 0.000 0.505 206 F N -0.466 119.494 119.950 0.017 0.000 2.601 206 F HA 0.168 4.690 4.527 -0.009 0.000 0.309 206 F C 0.096 175.904 175.800 0.015 0.000 1.089 206 F CA -1.158 56.852 58.000 0.016 0.000 0.940 206 F CB 2.143 41.153 39.000 0.017 0.000 1.273 206 F HN 0.534 nan 8.300 nan 0.000 0.450 207 E N 1.820 122.161 120.200 0.236 0.000 2.238 207 E HA -0.237 4.108 4.350 -0.009 0.000 0.219 207 E C -1.116 175.536 176.600 0.088 0.000 1.275 207 E CA 0.466 56.941 56.400 0.124 0.000 0.714 207 E CB -0.352 29.406 29.700 0.096 0.000 1.154 207 E HN 0.399 nan 8.360 nan 0.000 0.363 208 R N 0.971 121.519 120.500 0.079 0.000 2.718 208 R HA 0.218 4.553 4.340 -0.009 0.000 0.266 208 R C -0.377 175.943 176.300 0.034 0.000 1.776 208 R CA 0.118 56.245 56.100 0.046 0.000 1.567 208 R CB 0.657 30.974 30.300 0.028 0.000 1.336 208 R HN 0.241 nan 8.270 nan 0.000 0.619 209 S N -0.123 115.597 115.700 0.033 0.000 2.645 209 S HA 0.642 5.107 4.470 -0.009 0.000 0.266 209 S C 0.157 174.767 174.600 0.017 0.000 1.258 209 S CA -0.177 58.038 58.200 0.025 0.000 0.990 209 S CB 0.981 64.196 63.200 0.024 0.000 0.967 209 S HN 0.233 nan 8.310 nan 0.000 0.556 210 V N 1.925 121.847 119.914 0.013 0.000 5.540 210 V HA 0.162 4.277 4.120 -0.009 0.000 0.235 210 V C -1.134 174.965 176.094 0.008 0.000 1.012 210 V CA -0.205 62.102 62.300 0.011 0.000 1.458 210 V CB -0.110 31.721 31.823 0.013 0.000 0.288 210 V HN 1.165 nan 8.190 nan 0.000 0.438 211 T N 2.457 117.014 114.554 0.005 0.000 4.054 211 T HA 0.644 4.989 4.350 -0.009 0.000 0.353 211 T C -0.029 174.672 174.700 0.001 0.000 0.979 211 T CA 0.149 62.251 62.100 0.003 0.000 1.047 211 T CB 1.501 70.371 68.868 0.004 0.000 1.121 211 T HN 2.273 nan 8.240 nan 0.000 0.469 212 G N 2.561 111.361 108.800 -0.001 0.000 3.405 212 G HA2 0.152 4.107 3.960 -0.009 0.000 0.676 212 G HA3 0.152 4.107 3.960 -0.009 0.000 0.676 212 G C -0.245 174.653 174.900 -0.004 0.000 1.039 212 G CA -0.408 44.690 45.100 -0.003 0.000 0.855 212 G HN 1.472 nan 8.290 nan 0.000 0.443 213 S N 0.373 116.069 115.700 -0.006 0.000 2.449 213 S HA 0.745 5.210 4.470 -0.009 0.000 0.310 213 S C 0.093 174.687 174.600 -0.009 0.000 1.096 213 S CA -0.343 57.852 58.200 -0.007 0.000 1.095 213 S CB 2.433 65.627 63.200 -0.009 0.000 1.007 213 S HN 1.549 nan 8.310 nan 0.000 0.474 214 V N 2.371 122.280 119.914 -0.009 0.000 2.778 214 V HA 0.370 4.485 4.120 -0.009 0.000 0.356 214 V C 0.115 176.202 176.094 -0.011 0.000 1.283 214 V CA -0.260 62.034 62.300 -0.010 0.000 1.247 214 V CB -1.021 30.796 31.823 -0.009 0.000 1.408 214 V HN 1.108 nan 8.190 nan 0.000 0.620 215 D N 0.869 121.262 120.400 -0.012 0.000 3.028 215 D HA -0.167 4.467 4.640 -0.009 0.000 0.207 215 D C 1.243 177.535 176.300 -0.013 0.000 1.100 215 D CA 1.990 55.982 54.000 -0.013 0.000 0.995 215 D CB -0.997 39.795 40.800 -0.012 0.000 1.108 215 D HN 0.683 nan 8.370 nan 0.000 0.421 216 G N -1.996 106.797 108.800 -0.013 0.000 4.213 216 G HA2 0.107 4.062 3.960 -0.009 0.000 0.206 216 G HA3 0.107 4.062 3.960 -0.009 0.000 0.206 216 G C -0.030 174.862 174.900 -0.013 0.000 1.421 216 G CA 0.180 45.270 45.100 -0.015 0.000 0.997 216 G HN 0.345 nan 8.290 nan 0.000 0.456 217 V N 3.131 123.038 119.914 -0.011 0.000 2.220 217 V HA 0.264 4.379 4.120 -0.009 0.000 0.236 217 V C 1.121 177.212 176.094 -0.006 0.000 1.314 217 V CA -0.018 62.276 62.300 -0.009 0.000 1.349 217 V CB -0.006 31.812 31.823 -0.008 0.000 1.428 217 V HN 0.220 nan 8.190 nan 0.000 0.495 218 V N 5.835 125.747 119.914 -0.004 0.000 3.376 218 V HA 0.204 4.319 4.120 -0.009 0.000 0.303 218 V C 0.609 176.703 176.094 -0.001 0.000 1.100 218 V CA -0.441 61.858 62.300 -0.001 0.000 1.126 218 V CB 1.433 33.258 31.823 0.003 0.000 1.085 218 V HN 0.739 nan 8.190 nan 0.000 0.480 219 L N 3.892 125.115 121.223 0.000 0.000 2.483 219 L HA 0.412 4.746 4.340 -0.009 0.000 0.276 219 L C -0.212 176.660 176.870 0.003 0.000 1.213 219 L CA 0.570 55.411 54.840 0.001 0.000 0.843 219 L CB -0.194 41.866 42.059 0.002 0.000 1.107 219 L HN 0.374 nan 8.230 nan 0.000 0.487 220 L N 1.685 122.910 121.223 0.003 0.000 2.983 220 L HA 0.054 4.389 4.340 -0.009 0.000 0.249 220 L C -0.294 176.579 176.870 0.005 0.000 0.963 220 L CA -0.412 54.431 54.840 0.005 0.000 1.011 220 L CB 2.121 44.181 42.059 0.003 0.000 1.607 220 L HN 0.934 nan 8.230 nan 0.000 0.447 221 D N 0.458 120.863 120.400 0.008 0.000 2.336 221 D HA -0.062 4.573 4.640 -0.009 0.000 0.229 221 D C 0.144 176.449 176.300 0.008 0.000 1.061 221 D CA 0.399 54.404 54.000 0.009 0.000 0.875 221 D CB 0.351 41.158 40.800 0.013 0.000 0.904 221 D HN 0.677 nan 8.370 nan 0.000 0.525 222 D N -0.704 119.699 120.400 0.006 0.000 2.819 222 D HA 0.167 4.802 4.640 -0.009 0.000 0.326 222 D C 0.745 177.046 176.300 0.002 0.000 1.408 222 D CA -0.617 53.386 54.000 0.005 0.000 0.811 222 D CB -0.390 40.413 40.800 0.005 0.000 1.148 222 D HN 0.110 nan 8.370 nan 0.000 0.457 223 G N 2.073 110.874 108.800 0.002 0.000 2.195 223 G HA2 -0.214 3.741 3.960 -0.009 0.000 0.256 223 G HA3 -0.214 3.741 3.960 -0.009 0.000 0.256 223 G C 0.115 175.014 174.900 -0.001 0.000 0.817 223 G CA 0.868 45.968 45.100 -0.000 0.000 1.235 223 G HN 0.551 nan 8.290 nan 0.000 0.358 224 T N -0.749 113.804 114.554 -0.002 0.000 2.841 224 T HA 0.589 4.934 4.350 -0.009 0.000 0.285 224 T C 0.203 174.901 174.700 -0.003 0.000 0.991 224 T CA -1.181 60.918 62.100 -0.002 0.000 0.966 224 T CB 1.963 70.829 68.868 -0.002 0.000 0.962 224 T HN 0.237 nan 8.240 nan 0.000 0.438 225 R N 2.725 123.221 120.500 -0.006 0.000 3.641 225 R HA 0.277 4.612 4.340 -0.009 0.000 0.189 225 R C 1.273 177.570 176.300 -0.006 0.000 1.706 225 R CA -1.318 54.776 56.100 -0.010 0.000 1.311 225 R CB -1.721 28.570 30.300 -0.016 0.000 1.330 225 R HN 0.735 nan 8.270 nan 0.000 0.727 226 I N 0.560 121.131 120.570 0.001 0.000 2.361 226 I HA -0.173 3.992 4.170 -0.009 0.000 0.251 226 I C 0.522 176.649 176.117 0.017 0.000 1.133 226 I CA 0.803 62.112 61.300 0.015 0.000 1.413 226 I CB -0.393 37.616 38.000 0.015 0.000 1.073 226 I HN 0.504 nan 8.210 nan 0.000 0.424 227 A N 1.317 124.135 122.820 -0.004 0.000 2.012 227 A HA 0.218 4.533 4.320 -0.009 0.000 0.504 227 A C -0.048 177.530 177.584 -0.010 0.000 0.596 227 A CA 0.194 52.216 52.037 -0.024 0.000 0.413 227 A CB -1.436 17.524 19.000 -0.066 0.000 2.918 227 A HN 1.057 nan 8.150 nan 0.000 0.406 228 A N 1.799 124.614 122.820 -0.008 0.000 2.590 228 A HA 0.702 5.017 4.320 -0.009 0.000 0.294 228 A C 0.276 177.860 177.584 0.000 0.000 1.046 228 A CA 0.427 52.467 52.037 0.005 0.000 0.684 228 A CB 0.678 19.692 19.000 0.024 0.000 1.279 228 A HN 0.961 nan 8.150 nan 0.000 0.415 229 D N 0.302 120.705 120.400 0.005 0.000 2.240 229 D HA 0.123 4.758 4.640 -0.009 0.000 0.206 229 D C 0.556 176.864 176.300 0.012 0.000 0.963 229 D CA 1.075 55.078 54.000 0.005 0.000 0.863 229 D CB 0.308 41.112 40.800 0.006 0.000 0.973 229 D HN 0.573 nan 8.370 nan 0.000 0.501 230 M N 0.029 119.645 119.600 0.027 0.000 2.705 230 M HA 0.358 4.833 4.480 -0.009 0.000 0.311 230 M C -1.427 174.897 176.300 0.039 0.000 1.214 230 M CA -0.643 54.684 55.300 0.045 0.000 0.920 230 M CB 2.885 35.533 32.600 0.081 0.000 1.687 230 M HN -0.395 nan 8.290 nan 0.000 0.481 231 V N 2.778 122.719 119.914 0.046 0.000 2.559 231 V HA 0.292 4.407 4.120 -0.009 0.000 0.289 231 V C -1.073 175.065 176.094 0.075 0.000 1.036 231 V CA -0.818 61.508 62.300 0.043 0.000 0.887 231 V CB 1.629 33.460 31.823 0.013 0.000 1.022 231 V HN 0.594 nan 8.190 nan 0.000 0.442 232 V N 5.845 125.809 119.914 0.084 0.000 2.385 232 V HA 0.372 4.486 4.120 -0.009 0.000 0.269 232 V C 0.054 176.189 176.094 0.068 0.000 1.043 232 V CA -0.374 61.985 62.300 0.099 0.000 0.906 232 V CB 1.825 33.699 31.823 0.086 0.000 0.995 232 V HN 0.620 nan 8.190 nan 0.000 0.467 233 V N 4.208 124.161 119.914 0.065 0.000 2.364 233 V HA 0.646 4.760 4.120 -0.009 0.000 0.272 233 V C 0.841 176.958 176.094 0.038 0.000 1.036 233 V CA -0.248 62.079 62.300 0.045 0.000 0.880 233 V CB 1.310 33.154 31.823 0.035 0.000 0.991 233 V HN 0.916 nan 8.190 nan 0.000 0.460 234 G N 4.513 113.332 108.800 0.031 0.000 4.106 234 G HA2 0.542 4.497 3.960 -0.009 0.000 0.344 234 G HA3 0.542 4.497 3.960 -0.009 0.000 0.344 234 G C 0.059 174.968 174.900 0.015 0.000 1.477 234 G CA -0.302 44.810 45.100 0.020 0.000 1.068 234 G HN 0.897 nan 8.290 nan 0.000 0.488 235 I N -0.291 120.286 120.570 0.011 0.000 3.856 235 I HA 0.620 4.785 4.170 -0.009 0.000 0.333 235 I C 0.847 176.962 176.117 -0.003 0.000 1.525 235 I CA -0.267 61.038 61.300 0.008 0.000 1.173 235 I CB 0.105 38.112 38.000 0.012 0.000 1.175 235 I HN 0.508 nan 8.210 nan 0.000 0.424 236 G N 1.078 109.870 108.800 -0.013 0.000 2.603 236 G HA2 0.164 4.119 3.960 -0.009 0.000 0.686 236 G HA3 0.164 4.119 3.960 -0.009 0.000 0.686 236 G C -0.815 174.069 174.900 -0.027 0.000 1.286 236 G CA -0.501 44.584 45.100 -0.026 0.000 0.871 236 G HN 0.949 nan 8.290 nan 0.000 0.568 237 V N -2.483 117.409 119.914 -0.036 0.000 3.159 237 V HA 0.940 5.055 4.120 -0.009 0.000 0.308 237 V C -0.240 175.832 176.094 -0.037 0.000 1.190 237 V CA -1.310 60.969 62.300 -0.035 0.000 1.037 237 V CB 1.960 33.756 31.823 -0.044 0.000 1.060 237 V HN 1.205 nan 8.190 nan 0.000 0.437 238 L N 2.029 123.231 121.223 -0.034 0.000 2.362 238 L HA 0.862 5.197 4.340 -0.009 0.000 0.271 238 L C 0.694 177.539 176.870 -0.041 0.000 1.002 238 L CA -0.735 54.084 54.840 -0.036 0.000 0.818 238 L CB 1.927 43.971 42.059 -0.026 0.000 1.298 238 L HN 1.070 nan 8.230 nan 0.000 0.420 239 A N 2.128 124.918 122.820 -0.050 0.000 2.561 239 A HA 0.022 4.337 4.320 -0.009 0.000 0.251 239 A C 0.117 177.675 177.584 -0.043 0.000 1.062 239 A CA 0.149 52.152 52.037 -0.056 0.000 0.761 239 A CB -0.617 18.341 19.000 -0.071 0.000 0.986 239 A HN 0.866 nan 8.150 nan 0.000 0.510 240 N N 2.248 120.923 118.700 -0.041 0.000 2.819 240 N HA 0.172 4.907 4.740 -0.009 0.000 0.284 240 N C -0.502 174.994 175.510 -0.024 0.000 1.196 240 N CA 0.052 53.085 53.050 -0.029 0.000 1.114 240 N CB 0.388 38.859 38.487 -0.026 0.000 1.437 240 N HN 0.707 nan 8.380 nan 0.000 0.518 241 D N 0.193 120.580 120.400 -0.022 0.000 2.559 241 D HA 0.133 4.767 4.640 -0.009 0.000 0.234 241 D C 1.178 177.477 176.300 -0.002 0.000 1.226 241 D CA -0.535 53.457 54.000 -0.013 0.000 0.830 241 D CB 0.047 40.831 40.800 -0.027 0.000 1.028 241 D HN 0.261 nan 8.370 nan 0.000 0.492 242 A N 0.490 123.308 122.820 -0.003 0.000 1.858 242 A HA -0.100 4.215 4.320 -0.009 0.000 0.216 242 A C 1.899 179.475 177.584 -0.013 0.000 1.190 242 A CA 0.986 53.018 52.037 -0.008 0.000 0.617 242 A CB -0.572 18.423 19.000 -0.008 0.000 0.827 242 A HN 0.277 nan 8.150 nan 0.000 0.443 243 L N -0.424 120.805 121.223 0.010 0.000 2.056 243 L HA -0.057 4.278 4.340 -0.009 0.000 0.207 243 L C 2.968 179.826 176.870 -0.021 0.000 1.078 243 L CA 1.819 56.658 54.840 -0.002 0.000 0.749 243 L CB -0.977 41.139 42.059 0.095 0.000 0.901 243 L HN 0.400 nan 8.230 nan 0.000 0.433 244 A N -0.266 122.618 122.820 0.105 0.000 1.933 244 A HA -0.222 4.093 4.320 -0.009 0.000 0.218 244 A C 2.481 180.069 177.584 0.007 0.000 1.175 244 A CA 1.656 53.775 52.037 0.137 0.000 0.628 244 A CB -0.560 18.529 19.000 0.148 0.000 0.814 244 A HN 0.441 nan 8.150 nan 0.000 0.444 245 R N 0.208 120.702 120.500 -0.009 0.000 2.070 245 R HA -0.080 4.255 4.340 -0.009 0.000 0.233 245 R C 2.119 178.380 176.300 -0.065 0.000 1.137 245 R CA 1.859 57.944 56.100 -0.024 0.000 0.945 245 R CB -0.833 29.457 30.300 -0.016 0.000 0.845 245 R HN 0.333 nan 8.270 nan 0.000 0.430 246 A N 1.064 123.826 122.820 -0.097 0.000 2.019 246 A HA 0.009 4.324 4.320 -0.009 0.000 0.219 246 A C 2.406 179.878 177.584 -0.187 0.000 1.164 246 A CA 1.546 53.508 52.037 -0.124 0.000 0.644 246 A CB -0.569 18.356 19.000 -0.125 0.000 0.805 246 A HN 0.623 nan 8.150 nan 0.000 0.449 247 A N -1.815 120.833 122.820 -0.287 0.000 2.015 247 A HA 0.322 4.637 4.320 -0.009 0.000 0.219 247 A C 2.068 179.565 177.584 -0.145 0.000 1.163 247 A CA 1.626 53.444 52.037 -0.365 0.000 0.646 247 A CB -0.806 17.818 19.000 -0.626 0.000 0.806 247 A HN 1.867 nan 8.150 nan 0.000 0.448 248 G N -2.658 106.097 108.800 -0.076 0.000 2.176 248 G HA2 -0.157 3.798 3.960 -0.009 0.000 0.232 248 G HA3 -0.157 3.798 3.960 -0.009 0.000 0.232 248 G C 0.005 174.910 174.900 0.007 0.000 0.986 248 G CA 0.129 45.211 45.100 -0.030 0.000 0.643 248 G HN 0.362 nan 8.290 nan 0.000 0.522 249 L N 1.243 122.486 121.223 0.033 0.000 2.479 249 L HA 0.587 4.922 4.340 -0.009 0.000 0.270 249 L C 1.352 178.261 176.870 0.066 0.000 1.236 249 L CA 0.743 55.621 54.840 0.063 0.000 0.823 249 L CB 0.261 42.380 42.059 0.099 0.000 1.098 249 L HN 0.598 nan 8.230 nan 0.000 0.500 250 A N 1.298 124.171 122.820 0.088 0.000 2.396 250 A HA 0.477 4.792 4.320 -0.009 0.000 0.279 250 A C -0.362 177.388 177.584 0.277 0.000 1.165 250 A CA -0.324 51.795 52.037 0.138 0.000 0.824 250 A CB -0.493 18.550 19.000 0.072 0.000 1.100 250 A HN 0.709 nan 8.150 nan 0.000 0.516 251 C N 1.203 120.637 119.300 0.224 0.000 2.848 251 C HA 0.874 5.329 4.460 -0.009 0.000 0.317 251 C C -0.346 174.749 174.990 0.175 0.000 1.260 251 C CA -0.273 58.830 59.018 0.142 0.000 1.656 251 C CB 2.031 29.795 27.740 0.041 0.000 2.174 251 C HN 0.927 nan 8.230 nan 0.000 0.479 252 D N 0.885 121.293 120.400 0.013 0.000 2.686 252 D HA 0.176 4.811 4.640 -0.009 0.000 0.229 252 D C -0.618 175.633 176.300 -0.082 0.000 1.391 252 D CA 0.165 54.183 54.000 0.030 0.000 0.948 252 D CB -0.145 40.768 40.800 0.188 0.000 1.513 252 D HN 0.720 nan 8.370 nan 0.000 0.522 253 D N 2.040 122.400 120.400 -0.066 0.000 2.697 253 D HA 0.030 4.665 4.640 -0.009 0.000 0.238 253 D C -0.030 176.193 176.300 -0.129 0.000 1.152 253 D CA 2.388 56.344 54.000 -0.074 0.000 0.666 253 D CB -1.043 39.728 40.800 -0.050 0.000 1.037 253 D HN 0.939 nan 8.370 nan 0.000 0.423 254 G N -0.613 108.093 108.800 -0.158 0.000 2.312 254 G HA2 0.260 4.214 3.960 -0.009 0.000 0.347 254 G HA3 0.260 4.214 3.960 -0.009 0.000 0.347 254 G C -0.493 174.257 174.900 -0.250 0.000 1.564 254 G CA -0.544 44.441 45.100 -0.193 0.000 0.981 254 G HN 0.417 nan 8.290 nan 0.000 0.678 255 I N 1.206 121.678 120.570 -0.163 0.000 2.379 255 I HA 0.265 4.430 4.170 -0.009 0.000 0.290 255 I C 0.182 176.239 176.117 -0.100 0.000 1.063 255 I CA -0.284 60.958 61.300 -0.096 0.000 1.351 255 I CB 0.355 38.339 38.000 -0.027 0.000 1.410 255 I HN 0.316 nan 8.210 nan 0.000 0.505 256 F N 6.836 126.808 119.950 0.037 0.000 2.541 256 F HA 0.229 4.748 4.527 -0.012 0.000 0.378 256 F C 0.579 176.422 175.800 0.071 0.000 1.068 256 F CA -0.078 57.966 58.000 0.073 0.000 1.199 256 F CB 0.481 39.468 39.000 -0.023 0.000 1.091 256 F HN 0.235 nan 8.300 nan 0.000 0.555 257 V N 0.649 120.744 119.914 0.301 0.000 2.876 257 V HA 0.633 4.748 4.120 -0.009 0.000 0.312 257 V C -0.661 175.584 176.094 0.253 0.000 1.085 257 V CA -1.142 61.271 62.300 0.188 0.000 0.945 257 V CB 1.824 33.704 31.823 0.095 0.000 1.017 257 V HN 0.607 nan 8.190 nan 0.000 0.428 258 D N 3.456 123.947 120.400 0.151 0.000 2.469 258 D HA 0.532 5.167 4.640 -0.009 0.000 0.278 258 D C 1.005 177.328 176.300 0.037 0.000 1.231 258 D CA 0.005 54.070 54.000 0.108 0.000 1.075 258 D CB 0.695 41.500 40.800 0.007 0.000 1.121 258 D HN 0.852 nan 8.370 nan 0.000 0.571 259 A N -1.738 121.012 122.820 -0.117 0.000 2.259 259 A HA 0.069 4.384 4.320 -0.009 0.000 0.208 259 A C 1.019 178.621 177.584 0.030 0.000 1.201 259 A CA 0.105 52.094 52.037 -0.079 0.000 0.824 259 A CB -0.979 17.906 19.000 -0.191 0.000 0.838 259 A HN 0.581 nan 8.150 nan 0.000 0.485 260 Y N -1.942 118.381 120.300 0.038 0.000 2.444 260 Y HA 0.310 4.855 4.550 -0.009 0.000 0.249 260 Y C 1.872 177.894 175.900 0.204 0.000 1.134 260 Y CA 0.101 58.226 58.100 0.041 0.000 1.261 260 Y CB 0.756 39.191 38.460 -0.042 0.000 1.143 260 Y HN 0.473 nan 8.280 nan 0.000 0.523 261 G N 1.291 110.249 108.800 0.264 0.000 2.176 261 G HA2 -0.244 3.711 3.960 -0.009 0.000 0.232 261 G HA3 -0.244 3.711 3.960 -0.009 0.000 0.232 261 G C 0.029 174.937 174.900 0.013 0.000 0.986 261 G CA -0.554 44.691 45.100 0.241 0.000 0.643 261 G HN 0.256 nan 8.290 nan 0.000 0.522 262 R N 1.481 121.907 120.500 -0.123 0.000 2.441 262 R HA 0.541 4.875 4.340 -0.009 0.000 0.284 262 R C 1.198 177.409 176.300 -0.149 0.000 1.070 262 R CA 0.246 56.114 56.100 -0.386 0.000 1.047 262 R CB 0.664 30.776 30.300 -0.314 0.000 1.016 262 R HN 0.391 nan 8.270 nan 0.000 0.477 263 T N -2.089 112.366 114.554 -0.164 0.000 2.793 263 T HA 0.022 4.366 4.350 -0.009 0.000 0.299 263 T C 1.444 176.122 174.700 -0.037 0.000 1.038 263 T CA -0.096 61.975 62.100 -0.048 0.000 0.948 263 T CB 0.778 69.625 68.868 -0.036 0.000 1.231 263 T HN 0.696 nan 8.240 nan 0.000 0.538 264 T N -2.742 111.814 114.554 0.003 0.000 3.129 264 T HA 0.151 4.496 4.350 -0.009 0.000 0.251 264 T C 0.750 175.454 174.700 0.007 0.000 1.117 264 T CA -0.438 61.662 62.100 -0.001 0.000 1.034 264 T CB -1.039 67.832 68.868 0.005 0.000 0.968 264 T HN 0.684 nan 8.240 nan 0.000 0.526 265 C N 3.485 122.793 119.300 0.013 0.000 2.295 265 C HA 0.636 5.091 4.460 -0.009 0.000 0.331 265 C C -2.554 172.439 174.990 0.006 0.000 1.280 265 C CA -2.545 56.496 59.018 0.038 0.000 1.746 265 C CB 0.384 28.191 27.740 0.112 0.000 2.328 265 C HN 0.292 nan 8.230 nan 0.000 0.521 266 P HA 0.219 nan 4.420 nan 0.000 0.269 266 P C 0.065 177.397 177.300 0.053 0.000 1.209 266 P CA 0.818 63.935 63.100 0.028 0.000 0.776 266 P CB 0.332 32.068 31.700 0.060 0.000 0.876 267 D N -1.516 118.933 120.400 0.080 0.000 3.028 267 D HA -0.112 4.523 4.640 -0.009 0.000 0.207 267 D C -0.596 175.766 176.300 0.104 0.000 1.100 267 D CA 0.807 54.915 54.000 0.180 0.000 0.995 267 D CB -1.208 39.749 40.800 0.262 0.000 1.108 267 D HN 0.138 nan 8.370 nan 0.000 0.421 268 V N 1.200 121.084 119.914 -0.051 0.000 2.448 268 V HA 0.472 4.586 4.120 -0.009 0.000 0.295 268 V C -0.050 175.931 176.094 -0.188 0.000 1.025 268 V CA -0.674 61.532 62.300 -0.156 0.000 0.859 268 V CB 1.544 33.214 31.823 -0.255 0.000 0.988 268 V HN -0.043 nan 8.190 nan 0.000 0.431 269 Y N 2.024 122.191 120.300 -0.222 0.000 2.596 269 Y HA 0.875 5.421 4.550 -0.007 0.000 0.326 269 Y C 0.427 176.218 175.900 -0.182 0.000 1.167 269 Y CA -0.593 57.410 58.100 -0.161 0.000 1.246 269 Y CB 2.028 40.378 38.460 -0.184 0.000 1.347 269 Y HN 0.757 nan 8.280 nan 0.000 0.515 270 A N 1.251 124.076 122.820 0.008 0.000 2.574 270 A HA 0.852 5.167 4.320 -0.009 0.000 0.297 270 A C -2.014 175.538 177.584 -0.053 0.000 1.062 270 A CA -0.639 51.363 52.037 -0.059 0.000 0.686 270 A CB 1.188 20.156 19.000 -0.053 0.000 1.285 270 A HN 0.639 nan 8.150 nan 0.000 0.403 271 L N 1.086 122.251 121.223 -0.095 0.000 2.424 271 L HA 0.773 5.108 4.340 -0.009 0.000 0.258 271 L C 0.922 177.721 176.870 -0.119 0.000 0.995 271 L CA -0.136 54.639 54.840 -0.107 0.000 0.821 271 L CB 1.960 43.945 42.059 -0.123 0.000 1.383 271 L HN 1.787 nan 8.230 nan 0.000 0.410 272 G N 1.161 109.879 108.800 -0.136 0.000 2.527 272 G HA2 -0.292 3.663 3.960 -0.009 0.000 0.268 272 G HA3 -0.292 3.663 3.960 -0.009 0.000 0.268 272 G C 0.179 175.008 174.900 -0.118 0.000 1.175 272 G CA 0.571 45.587 45.100 -0.140 0.000 0.962 272 G HN 0.703 nan 8.290 nan 0.000 0.560 273 D N -0.339 119.994 120.400 -0.113 0.000 2.269 273 D HA 0.107 4.742 4.640 -0.009 0.000 0.208 273 D C 2.370 178.614 176.300 -0.092 0.000 0.963 273 D CA 1.041 54.980 54.000 -0.100 0.000 0.864 273 D CB 0.068 40.809 40.800 -0.099 0.000 0.936 273 D HN 0.397 nan 8.370 nan 0.000 0.505 274 V N 0.650 120.510 119.914 -0.090 0.000 3.141 274 V HA -0.044 4.071 4.120 -0.009 0.000 0.265 274 V C 0.747 176.785 176.094 -0.093 0.000 1.126 274 V CA 1.224 63.475 62.300 -0.083 0.000 1.141 274 V CB -0.430 31.349 31.823 -0.073 0.000 0.743 274 V HN 0.270 nan 8.190 nan 0.000 0.492 275 T N -0.863 113.635 114.554 -0.093 0.000 2.934 275 T HA 0.482 4.827 4.350 -0.009 0.000 0.283 275 T C -0.174 174.457 174.700 -0.115 0.000 1.005 275 T CA -0.731 61.312 62.100 -0.094 0.000 1.041 275 T CB 1.766 70.597 68.868 -0.061 0.000 1.042 275 T HN 0.321 nan 8.240 nan 0.000 0.505 276 R N 1.815 122.226 120.500 -0.148 0.000 2.337 276 R HA 0.360 4.695 4.340 -0.009 0.000 0.319 276 R C -0.350 176.000 176.300 0.083 0.000 0.954 276 R CA -0.498 55.509 56.100 -0.155 0.000 0.840 276 R CB 0.684 30.643 30.300 -0.568 0.000 1.164 276 R HN 0.926 nan 8.270 nan 0.000 0.472 277 Q N 2.630 122.430 119.800 0.000 0.000 2.544 277 Q HA 0.360 4.694 4.340 -0.009 0.000 0.291 277 Q C -1.107 174.490 176.000 -0.670 0.000 1.068 277 Q CA -1.294 54.395 55.803 -0.190 0.000 0.785 277 Q CB 1.702 30.395 28.738 -0.076 0.000 1.481 277 Q HN 0.406 nan 8.270 nan 0.000 0.430 278 R N 1.705 121.493 120.500 -1.186 0.000 2.399 278 R HA 0.065 4.400 4.340 -0.009 0.000 0.324 278 R C -0.790 175.272 176.300 -0.397 0.000 1.030 278 R CA 0.095 55.567 56.100 -1.047 0.000 0.984 278 R CB 0.180 29.987 30.300 -0.821 0.000 0.961 278 R HN 0.574 nan 8.270 nan 0.000 0.433 279 N N 5.512 124.061 118.700 -0.252 0.000 2.414 279 N HA 0.173 4.908 4.740 -0.009 0.000 0.256 279 N C -2.051 173.408 175.510 -0.085 0.000 1.029 279 N CA -2.423 50.560 53.050 -0.112 0.000 0.948 279 N CB 1.710 40.169 38.487 -0.047 0.000 1.102 279 N HN 0.439 nan 8.380 nan 0.000 0.496 280 P HA -0.045 nan 4.420 nan 0.000 0.230 280 P C 1.282 178.561 177.300 -0.035 0.000 1.158 280 P CA 0.269 63.331 63.100 -0.064 0.000 0.769 280 P CB 0.520 32.175 31.700 -0.076 0.000 0.807 281 L N -0.094 121.116 121.223 -0.021 0.000 2.023 281 L HA -0.089 4.246 4.340 -0.009 0.000 0.205 281 L C 2.212 179.083 176.870 0.002 0.000 1.073 281 L CA 2.357 57.194 54.840 -0.006 0.000 0.745 281 L CB -1.657 40.406 42.059 0.007 0.000 0.900 281 L HN 0.037 nan 8.230 nan 0.000 0.435 282 S N -2.138 113.565 115.700 0.006 0.000 2.503 282 S HA 0.304 4.769 4.470 -0.009 0.000 0.215 282 S C 1.480 176.093 174.600 0.022 0.000 1.003 282 S CA 0.309 58.520 58.200 0.017 0.000 0.910 282 S CB 0.315 63.532 63.200 0.027 0.000 0.790 282 S HN 0.502 nan 8.310 nan 0.000 0.514 283 G N 1.945 110.749 108.800 0.008 0.000 2.137 283 G HA2 -0.201 3.754 3.960 -0.009 0.000 0.237 283 G HA3 -0.201 3.754 3.960 -0.009 0.000 0.237 283 G C -0.056 174.886 174.900 0.071 0.000 1.002 283 G CA -0.252 44.860 45.100 0.019 0.000 0.702 283 G HN 0.466 nan 8.290 nan 0.000 0.515 284 R N -0.829 119.710 120.500 0.064 0.000 2.598 284 R HA 0.600 4.934 4.340 -0.009 0.000 0.279 284 R C -0.538 175.827 176.300 0.109 0.000 0.984 284 R CA -1.009 55.182 56.100 0.151 0.000 0.999 284 R CB 0.622 30.990 30.300 0.115 0.000 1.114 284 R HN 0.060 nan 8.270 nan 0.000 0.493 285 F N 1.873 121.886 119.950 0.106 0.000 2.404 285 F HA 0.209 4.732 4.527 -0.006 0.000 0.359 285 F C 0.566 176.417 175.800 0.085 0.000 1.134 285 F CA 0.082 58.167 58.000 0.142 0.000 1.160 285 F CB 0.530 39.730 39.000 0.333 0.000 1.186 285 F HN 0.333 nan 8.300 nan 0.000 0.526 286 E N 1.284 121.522 120.200 0.064 0.000 2.378 286 E HA 0.459 4.803 4.350 -0.009 0.000 0.265 286 E C -0.812 175.772 176.600 -0.027 0.000 0.932 286 E CA -1.462 54.956 56.400 0.029 0.000 0.795 286 E CB 1.565 31.277 29.700 0.020 0.000 1.296 286 E HN 0.417 nan 8.360 nan 0.000 0.438 287 R N 1.743 122.217 120.500 -0.045 0.000 2.347 287 R HA 0.205 4.540 4.340 -0.009 0.000 0.304 287 R C -0.584 175.689 176.300 -0.045 0.000 1.072 287 R CA -0.129 55.934 56.100 -0.062 0.000 0.980 287 R CB 0.305 30.559 30.300 -0.075 0.000 0.986 287 R HN 0.518 nan 8.270 nan 0.000 0.448 288 I N 6.073 126.617 120.570 -0.044 0.000 2.395 288 I HA 0.079 4.244 4.170 -0.009 0.000 0.282 288 I C 0.096 176.180 176.117 -0.055 0.000 1.107 288 I CA -0.340 60.945 61.300 -0.026 0.000 1.210 288 I CB 0.813 38.820 38.000 0.013 0.000 1.456 288 I HN 0.782 nan 8.210 nan 0.000 0.504 289 E N 3.572 123.724 120.200 -0.080 0.000 2.261 289 E HA 0.182 4.527 4.350 -0.009 0.000 0.308 289 E C 0.049 176.569 176.600 -0.134 0.000 1.400 289 E CA -0.429 55.906 56.400 -0.107 0.000 1.542 289 E CB -0.054 29.578 29.700 -0.113 0.000 1.369 289 E HN 0.545 nan 8.360 nan 0.000 0.493 290 T N -3.327 111.161 114.554 -0.111 0.000 2.916 290 T HA 0.181 4.526 4.350 -0.009 0.000 0.292 290 T C 0.087 174.738 174.700 -0.082 0.000 1.064 290 T CA -1.023 61.006 62.100 -0.118 0.000 1.011 290 T CB 1.223 70.035 68.868 -0.092 0.000 1.152 290 T HN 0.490 nan 8.240 nan 0.000 0.510 291 W N 1.306 122.427 121.300 -0.298 0.000 2.363 291 W HA -0.037 4.618 4.660 -0.008 0.000 0.296 291 W C 2.306 178.741 176.519 -0.140 0.000 1.212 291 W CA 1.651 58.856 57.345 -0.232 0.000 1.260 291 W CB -0.250 29.009 29.460 -0.336 0.000 1.131 291 W HN 0.686 nan 8.180 nan 0.000 0.530 292 S N -0.316 115.439 115.700 0.091 0.000 2.395 292 S HA -0.167 4.298 4.470 -0.009 0.000 0.225 292 S C 1.448 176.033 174.600 -0.026 0.000 1.027 292 S CA 1.367 59.591 58.200 0.040 0.000 0.965 292 S CB -0.516 62.548 63.200 -0.227 0.000 0.812 292 S HN 0.452 nan 8.310 nan 0.000 0.482 293 N N 2.049 120.721 118.700 -0.047 0.000 2.106 293 N HA -0.039 4.696 4.740 -0.009 0.000 0.188 293 N C 1.684 177.077 175.510 -0.195 0.000 1.029 293 N CA 1.451 54.471 53.050 -0.051 0.000 0.848 293 N CB -0.453 38.016 38.487 -0.030 0.000 1.007 293 N HN 0.275 nan 8.380 nan 0.000 0.423 294 A N 0.612 123.307 122.820 -0.209 0.000 1.849 294 A HA -0.307 4.008 4.320 -0.009 0.000 0.217 294 A C 2.192 179.611 177.584 -0.274 0.000 1.202 294 A CA 2.080 53.969 52.037 -0.246 0.000 0.629 294 A CB -1.402 17.436 19.000 -0.270 0.000 0.834 294 A HN 0.628 nan 8.150 nan 0.000 0.447 295 Q N -0.299 119.277 119.800 -0.374 0.000 2.014 295 Q HA -0.272 4.063 4.340 -0.009 0.000 0.207 295 Q C 2.001 177.891 176.000 -0.184 0.000 0.993 295 Q CA 2.328 57.923 55.803 -0.348 0.000 0.850 295 Q CB -0.331 28.075 28.738 -0.554 0.000 0.916 295 Q HN 0.841 nan 8.270 nan 0.000 0.417 296 N N -0.456 118.172 118.700 -0.120 0.000 2.142 296 N HA -0.188 4.547 4.740 -0.009 0.000 0.186 296 N C 1.965 177.345 175.510 -0.218 0.000 1.023 296 N CA 0.959 54.012 53.050 0.004 0.000 0.852 296 N CB -0.108 38.538 38.487 0.264 0.000 0.998 296 N HN 0.315 nan 8.380 nan 0.000 0.424 297 Q N 0.771 120.213 119.800 -0.597 0.000 2.084 297 Q HA -0.108 4.227 4.340 -0.009 0.000 0.202 297 Q C 2.158 177.971 176.000 -0.313 0.000 0.978 297 Q CA 1.588 56.834 55.803 -0.928 0.000 0.844 297 Q CB -0.172 28.082 28.738 -0.806 0.000 0.898 297 Q HN 0.394 nan 8.270 nan 0.000 0.426 298 G N 0.932 109.627 108.800 -0.175 0.000 2.422 298 G HA2 -0.237 3.717 3.960 -0.009 0.000 0.218 298 G HA3 -0.237 3.717 3.960 -0.009 0.000 0.218 298 G C 1.389 176.319 174.900 0.049 0.000 1.146 298 G CA 0.782 45.889 45.100 0.011 0.000 0.769 298 G HN 0.352 nan 8.290 nan 0.000 0.547 299 I N 1.201 121.755 120.570 -0.026 0.000 2.226 299 I HA -0.141 4.024 4.170 -0.009 0.000 0.245 299 I C 3.145 179.264 176.117 0.004 0.000 1.100 299 I CA 1.118 62.400 61.300 -0.030 0.000 1.374 299 I CB -0.033 37.966 38.000 -0.002 0.000 1.057 299 I HN 0.240 nan 8.210 nan 0.000 0.413 300 A N -0.354 122.502 122.820 0.059 0.000 2.119 300 A HA -0.026 4.289 4.320 -0.009 0.000 0.216 300 A C 2.293 179.971 177.584 0.156 0.000 1.152 300 A CA 0.865 52.991 52.037 0.147 0.000 0.708 300 A CB -0.448 18.741 19.000 0.316 0.000 0.805 300 A HN 0.243 nan 8.150 nan 0.000 0.460 301 V N -0.423 119.573 119.914 0.137 0.000 2.379 301 V HA -0.122 3.993 4.120 -0.009 0.000 0.243 301 V C 3.017 179.180 176.094 0.114 0.000 1.035 301 V CA 1.559 63.993 62.300 0.223 0.000 1.035 301 V CB -1.070 30.929 31.823 0.293 0.000 0.673 301 V HN 0.551 nan 8.190 nan 0.000 0.457 302 A N 0.570 123.324 122.820 -0.110 0.000 1.883 302 A HA -0.311 4.004 4.320 -0.009 0.000 0.217 302 A C 2.308 179.725 177.584 -0.279 0.000 1.186 302 A CA 2.484 54.178 52.037 -0.573 0.000 0.624 302 A CB -0.591 17.863 19.000 -0.910 0.000 0.822 302 A HN 0.471 nan 8.150 nan 0.000 0.444 303 R N -0.990 119.436 120.500 -0.123 0.000 2.091 303 R HA -0.214 4.121 4.340 -0.009 0.000 0.238 303 R C 2.130 178.429 176.300 -0.001 0.000 1.136 303 R CA 2.319 58.392 56.100 -0.045 0.000 0.959 303 R CB -0.614 29.697 30.300 0.017 0.000 0.856 303 R HN 0.804 nan 8.270 nan 0.000 0.437 304 H N -0.721 118.325 119.070 -0.040 0.000 2.482 304 H HA 0.112 4.663 4.556 -0.009 0.000 0.286 304 H C 1.729 177.001 175.328 -0.093 0.000 1.017 304 H CA 1.252 57.265 56.048 -0.058 0.000 1.322 304 H CB 0.056 29.790 29.762 -0.046 0.000 1.426 304 H HN 0.174 nan 8.280 nan 0.000 0.546 305 L N -0.278 120.867 121.223 -0.129 0.000 1.994 305 L HA -0.177 4.158 4.340 -0.009 0.000 0.208 305 L C 2.280 179.007 176.870 -0.238 0.000 1.071 305 L CA 1.352 56.058 54.840 -0.222 0.000 0.745 305 L CB -0.418 41.503 42.059 -0.230 0.000 0.892 305 L HN 0.244 nan 8.230 nan 0.000 0.431 306 V N -0.593 119.200 119.914 -0.203 0.000 2.214 306 V HA -0.252 3.863 4.120 -0.009 0.000 0.245 306 V C 0.890 176.908 176.094 -0.128 0.000 1.047 306 V CA 1.620 63.837 62.300 -0.138 0.000 0.998 306 V CB -0.507 31.252 31.823 -0.107 0.000 0.633 306 V HN 0.463 nan 8.190 nan 0.000 0.446 307 D N 1.169 121.495 120.400 -0.122 0.000 2.308 307 D HA 0.106 4.741 4.640 -0.009 0.000 0.251 307 D C -1.483 174.704 176.300 -0.187 0.000 1.127 307 D CA -2.356 51.579 54.000 -0.107 0.000 0.876 307 D CB 1.591 42.358 40.800 -0.055 0.000 1.176 307 D HN 0.109 nan 8.370 nan 0.000 0.446 308 P HA -0.091 nan 4.420 nan 0.000 0.225 308 P C 0.926 178.141 177.300 -0.143 0.000 1.156 308 P CA 1.029 63.999 63.100 -0.217 0.000 0.787 308 P CB 0.130 31.761 31.700 -0.115 0.000 0.802 309 T N -2.916 111.607 114.554 -0.052 0.000 3.031 309 T HA 0.307 4.652 4.350 -0.009 0.000 0.254 309 T C 1.248 176.004 174.700 0.094 0.000 1.060 309 T CA 0.233 62.348 62.100 0.024 0.000 1.135 309 T CB -1.013 67.867 68.868 0.019 0.000 0.896 309 T HN 0.109 nan 8.240 nan 0.000 0.472 310 A N 4.420 127.295 122.820 0.092 0.000 2.616 310 A HA 0.351 4.666 4.320 -0.009 0.000 0.234 310 A C -1.744 175.976 177.584 0.225 0.000 1.024 310 A CA -0.725 51.395 52.037 0.139 0.000 0.758 310 A CB -0.454 18.617 19.000 0.118 0.000 0.939 310 A HN 0.444 nan 8.150 nan 0.000 0.510 311 P HA 0.320 nan 4.420 nan 0.000 0.276 311 P C 0.592 178.021 177.300 0.216 0.000 1.252 311 P CA 0.152 63.361 63.100 0.181 0.000 0.802 311 P CB 0.601 32.370 31.700 0.114 0.000 1.035 312 G N -0.142 108.823 108.800 0.274 0.000 2.653 312 G HA2 0.158 4.112 3.960 -0.009 0.000 0.265 312 G HA3 0.158 4.112 3.960 -0.009 0.000 0.265 312 G C -1.013 173.991 174.900 0.173 0.000 1.237 312 G CA -0.531 44.724 45.100 0.260 0.000 0.946 312 G HN 0.529 nan 8.290 nan 0.000 0.522 313 Y N -0.216 120.121 120.300 0.062 0.000 2.411 313 Y HA 0.352 4.897 4.550 -0.009 0.000 0.333 313 Y C 0.666 176.571 175.900 0.009 0.000 1.186 313 Y CA 0.521 58.648 58.100 0.044 0.000 1.381 313 Y CB 0.984 39.472 38.460 0.046 0.000 1.273 313 Y HN 0.515 nan 8.280 nan 0.000 0.546 314 A N 5.222 127.606 122.820 -0.727 0.000 2.639 314 A HA 0.127 4.441 4.320 -0.009 0.000 0.221 314 A C -0.416 176.852 177.584 -0.526 0.000 0.879 314 A CA -0.499 51.247 52.037 -0.485 0.000 1.189 314 A CB -0.284 18.590 19.000 -0.209 0.000 1.231 314 A HN 0.745 nan 8.150 nan 0.000 0.457 315 E N 0.887 120.535 120.200 -0.920 0.000 2.319 315 E HA 0.556 4.900 4.350 -0.009 0.000 0.268 315 E C -0.817 175.677 176.600 -0.177 0.000 1.050 315 E CA -0.418 55.763 56.400 -0.365 0.000 0.878 315 E CB 0.773 30.406 29.700 -0.111 0.000 1.066 315 E HN 0.492 nan 8.360 nan 0.000 0.406 316 L N 3.570 124.783 121.223 -0.017 0.000 2.379 316 L HA 0.402 4.737 4.340 -0.009 0.000 0.269 316 L C -2.059 174.919 176.870 0.180 0.000 1.084 316 L CA -2.290 52.579 54.840 0.048 0.000 0.802 316 L CB 0.648 42.724 42.059 0.027 0.000 1.175 316 L HN 0.435 nan 8.230 nan 0.000 0.448 317 P HA -0.015 nan 4.420 nan 0.000 0.268 317 P C -1.168 176.374 177.300 0.404 0.000 1.208 317 P CA 0.058 63.305 63.100 0.246 0.000 0.777 317 P CB 0.361 32.176 31.700 0.192 0.000 0.875 318 W N 2.885 124.338 121.300 0.255 0.000 3.499 318 W HA 0.423 5.079 4.660 -0.008 0.000 0.288 318 W C -2.490 174.260 176.519 0.384 0.000 1.258 318 W CA -0.863 56.647 57.345 0.275 0.000 1.203 318 W CB -0.127 29.496 29.460 0.273 0.000 1.325 318 W HN 0.646 nan 8.180 nan 0.000 0.564 319 Y N 0.743 121.240 120.300 0.327 0.000 3.059 319 Y HA 0.931 5.476 4.550 -0.008 0.000 0.301 319 Y C -1.448 174.643 175.900 0.318 0.000 1.677 319 Y CA -1.544 56.520 58.100 -0.061 0.000 1.079 319 Y CB 0.725 39.099 38.460 -0.143 0.000 1.534 319 Y HN 0.740 nan 8.280 nan 0.000 0.473 320 W N -0.186 121.227 121.300 0.188 0.000 3.059 320 W HA 0.751 5.406 4.660 -0.008 0.000 0.329 320 W C -2.222 174.379 176.519 0.137 0.000 1.246 320 W CA -1.185 56.201 57.345 0.069 0.000 1.190 320 W CB 1.413 30.885 29.460 0.019 0.000 1.423 320 W HN 0.765 nan 8.180 nan 0.000 0.571 321 S N 1.743 117.597 115.700 0.257 0.000 2.603 321 S HA 0.346 4.811 4.470 -0.009 0.000 0.274 321 S C -2.026 172.677 174.600 0.172 0.000 1.168 321 S CA -0.565 57.708 58.200 0.122 0.000 0.963 321 S CB 0.767 64.034 63.200 0.110 0.000 1.078 321 S HN 0.428 nan 8.310 nan 0.000 0.477 322 D N 3.849 124.347 120.400 0.165 0.000 2.329 322 D HA 0.330 4.965 4.640 -0.009 0.000 0.232 322 D C -0.519 175.852 176.300 0.119 0.000 1.088 322 D CA -0.075 54.011 54.000 0.143 0.000 0.835 322 D CB 1.440 42.334 40.800 0.157 0.000 1.078 322 D HN 0.540 nan 8.370 nan 0.000 0.495 323 Q N 1.399 121.268 119.800 0.116 0.000 2.674 323 Q HA 0.508 4.842 4.340 -0.009 0.000 0.249 323 Q C 0.862 177.008 176.000 0.244 0.000 1.011 323 Q CA -0.834 55.082 55.803 0.188 0.000 0.734 323 Q CB 1.786 30.631 28.738 0.178 0.000 1.201 323 Q HN 0.653 nan 8.270 nan 0.000 0.498 324 G N 2.134 111.054 108.800 0.199 0.000 2.720 324 G HA2 -0.451 3.504 3.960 -0.009 0.000 0.293 324 G HA3 -0.451 3.504 3.960 -0.009 0.000 0.293 324 G C 0.713 175.716 174.900 0.172 0.000 1.256 324 G CA 0.343 45.562 45.100 0.199 0.000 0.974 324 G HN 0.703 nan 8.290 nan 0.000 0.551 325 A N 0.131 123.090 122.820 0.231 0.000 2.115 325 A HA 0.681 4.996 4.320 -0.009 0.000 0.211 325 A C 1.359 178.967 177.584 0.040 0.000 1.169 325 A CA 0.663 52.793 52.037 0.154 0.000 0.787 325 A CB -0.069 19.078 19.000 0.246 0.000 0.858 325 A HN 0.767 nan 8.150 nan 0.000 0.474 326 L N 0.587 121.771 121.223 -0.066 0.000 2.456 326 L HA 0.233 4.568 4.340 -0.009 0.000 0.272 326 L C 0.159 177.016 176.870 -0.023 0.000 1.189 326 L CA 0.145 54.914 54.840 -0.118 0.000 0.846 326 L CB 0.346 42.270 42.059 -0.224 0.000 1.111 326 L HN 0.277 nan 8.230 nan 0.000 0.475 327 R N 4.069 124.547 120.500 -0.037 0.000 2.513 327 R HA 0.459 4.794 4.340 -0.009 0.000 0.283 327 R C -0.922 175.327 176.300 -0.085 0.000 1.535 327 R CA -0.349 55.730 56.100 -0.035 0.000 1.315 327 R CB 0.956 31.224 30.300 -0.053 0.000 1.163 327 R HN 0.526 nan 8.270 nan 0.000 0.573 328 I N 2.628 123.166 120.570 -0.054 0.000 2.337 328 I HA 0.127 4.292 4.170 -0.009 0.000 0.291 328 I C 0.141 176.177 176.117 -0.135 0.000 1.046 328 I CA -0.032 61.211 61.300 -0.096 0.000 1.324 328 I CB 1.072 39.064 38.000 -0.014 0.000 1.409 328 I HN 0.342 nan 8.210 nan 0.000 0.494 329 Q N 5.393 124.987 119.800 -0.344 0.000 2.325 329 Q HA 0.560 4.895 4.340 -0.009 0.000 0.270 329 Q C -1.280 174.386 176.000 -0.556 0.000 1.020 329 Q CA -0.543 54.873 55.803 -0.647 0.000 0.785 329 Q CB 3.057 30.898 28.738 -1.494 0.000 1.259 329 Q HN 0.435 nan 8.270 nan 0.000 0.452 330 V N 1.591 121.262 119.914 -0.406 0.000 2.540 330 V HA 0.762 4.877 4.120 -0.009 0.000 0.302 330 V C -0.758 175.434 176.094 0.163 0.000 1.035 330 V CA -0.693 61.490 62.300 -0.195 0.000 0.873 330 V CB 1.806 33.278 31.823 -0.586 0.000 0.992 330 V HN 0.803 nan 8.190 nan 0.000 0.428 331 A N 3.672 126.677 122.820 0.308 0.000 2.287 331 A HA 0.881 5.196 4.320 -0.009 0.000 0.317 331 A C 0.631 178.288 177.584 0.122 0.000 1.220 331 A CA 0.296 52.462 52.037 0.215 0.000 0.835 331 A CB 0.724 19.711 19.000 -0.021 0.000 1.180 331 A HN 2.008 nan 8.150 nan 0.000 0.500 332 G N 1.036 109.921 108.800 0.142 0.000 2.528 332 G HA2 -0.159 3.796 3.960 -0.009 0.000 0.262 332 G HA3 -0.159 3.796 3.960 -0.009 0.000 0.262 332 G C -0.146 174.816 174.900 0.104 0.000 1.200 332 G CA 0.190 45.351 45.100 0.102 0.000 0.951 332 G HN 1.360 nan 8.290 nan 0.000 0.566 333 L N 0.535 121.801 121.223 0.072 0.000 2.350 333 L HA 0.625 4.960 4.340 -0.009 0.000 0.275 333 L C 1.977 178.888 176.870 0.068 0.000 1.099 333 L CA -0.081 54.802 54.840 0.072 0.000 0.808 333 L CB 1.209 43.299 42.059 0.052 0.000 1.149 333 L HN 1.003 nan 8.230 nan 0.000 0.442 334 A N 1.779 124.645 122.820 0.077 0.000 2.019 334 A HA -0.032 4.283 4.320 -0.009 0.000 0.219 334 A C 1.081 178.698 177.584 0.054 0.000 1.164 334 A CA 1.559 53.639 52.037 0.073 0.000 0.644 334 A CB -0.272 18.776 19.000 0.079 0.000 0.805 334 A HN 0.774 nan 8.150 nan 0.000 0.449 335 S N -3.433 112.295 115.700 0.045 0.000 2.579 335 S HA 0.691 5.155 4.470 -0.009 0.000 0.272 335 S C -0.113 174.504 174.600 0.028 0.000 1.141 335 S CA 0.127 58.348 58.200 0.035 0.000 0.843 335 S CB 1.368 64.587 63.200 0.033 0.000 1.122 335 S HN 1.015 nan 8.310 nan 0.000 0.468 336 G N 0.868 109.681 108.800 0.023 0.000 3.253 336 G HA2 0.482 4.437 3.960 -0.009 0.000 0.175 336 G HA3 0.482 4.437 3.960 -0.009 0.000 0.175 336 G C -0.711 174.197 174.900 0.015 0.000 1.098 336 G CA 0.089 45.199 45.100 0.017 0.000 0.790 336 G HN 0.784 nan 8.290 nan 0.000 0.648 337 D N -0.770 119.636 120.400 0.011 0.000 2.363 337 D HA 0.264 4.899 4.640 -0.009 0.000 0.214 337 D C 0.439 176.744 176.300 0.009 0.000 1.093 337 D CA 0.118 54.124 54.000 0.010 0.000 0.837 337 D CB 1.011 41.815 40.800 0.007 0.000 0.948 337 D HN 0.429 nan 8.370 nan 0.000 0.507 338 E N -0.813 119.393 120.200 0.010 0.000 2.392 338 E HA 0.235 4.579 4.350 -0.009 0.000 0.281 338 E C -1.946 174.662 176.600 0.013 0.000 1.088 338 E CA -0.662 55.744 56.400 0.010 0.000 0.850 338 E CB 1.483 31.187 29.700 0.007 0.000 1.267 338 E HN 0.070 nan 8.360 nan 0.000 0.438 339 E N 2.878 123.086 120.200 0.014 0.000 2.278 339 E HA 0.476 4.821 4.350 -0.009 0.000 0.272 339 E C -1.741 174.869 176.600 0.017 0.000 0.890 339 E CA -0.484 55.928 56.400 0.019 0.000 0.770 339 E CB 1.248 30.963 29.700 0.026 0.000 1.212 339 E HN 0.393 nan 8.360 nan 0.000 0.415 340 I N 4.114 124.695 120.570 0.018 0.000 2.404 340 I HA 0.391 4.556 4.170 -0.009 0.000 0.293 340 I C -0.646 175.488 176.117 0.028 0.000 0.992 340 I CA -1.127 60.182 61.300 0.016 0.000 1.149 340 I CB 1.885 39.890 38.000 0.009 0.000 1.315 340 I HN 0.382 nan 8.210 nan 0.000 0.446 341 V N 6.501 126.431 119.914 0.026 0.000 2.532 341 V HA 0.570 4.684 4.120 -0.009 0.000 0.295 341 V C 0.049 176.166 176.094 0.038 0.000 1.041 341 V CA -0.673 61.654 62.300 0.045 0.000 0.926 341 V CB 1.632 33.468 31.823 0.020 0.000 0.992 341 V HN 0.676 nan 8.190 nan 0.000 0.457 342 R N 1.383 121.924 120.500 0.067 0.000 2.725 342 R HA 0.694 5.028 4.340 -0.009 0.000 0.277 342 R C 0.354 176.702 176.300 0.080 0.000 0.987 342 R CA 0.176 56.306 56.100 0.051 0.000 0.901 342 R CB 2.153 32.471 30.300 0.031 0.000 1.207 342 R HN 1.146 nan 8.270 nan 0.000 0.463 343 G N 1.629 110.458 108.800 0.049 0.000 2.512 343 G HA2 -0.226 3.728 3.960 -0.009 0.000 0.240 343 G HA3 -0.226 3.728 3.960 -0.009 0.000 0.240 343 G C -0.972 173.956 174.900 0.046 0.000 1.246 343 G CA -0.405 44.727 45.100 0.053 0.000 0.919 343 G HN 0.460 nan 8.290 nan 0.000 0.577 344 E N -0.118 120.121 120.200 0.064 0.000 2.158 344 E HA 0.560 4.905 4.350 -0.009 0.000 0.271 344 E C -0.129 176.455 176.600 -0.027 0.000 0.911 344 E CA -0.566 55.845 56.400 0.018 0.000 0.767 344 E CB 1.567 31.285 29.700 0.030 0.000 1.120 344 E HN 0.641 nan 8.360 nan 0.000 0.405 345 V N 3.723 123.488 119.914 -0.249 0.000 2.299 345 V HA 0.197 4.312 4.120 -0.009 0.000 0.255 345 V C 0.423 176.410 176.094 -0.179 0.000 1.100 345 V CA -0.196 61.728 62.300 -0.626 0.000 0.938 345 V CB 0.304 31.603 31.823 -0.873 0.000 1.139 345 V HN 0.508 nan 8.190 nan 0.000 0.490 346 S N 4.189 119.918 115.700 0.047 0.000 2.536 346 S HA 0.594 5.059 4.470 -0.009 0.000 0.298 346 S C 0.829 175.695 174.600 0.444 0.000 1.083 346 S CA -0.838 57.486 58.200 0.206 0.000 0.995 346 S CB 1.938 65.225 63.200 0.146 0.000 1.058 346 S HN 0.531 nan 8.310 nan 0.000 0.488 347 L N 2.250 123.653 121.223 0.301 0.000 2.044 347 L HA 0.222 4.557 4.340 -0.009 0.000 0.205 347 L C 1.684 178.712 176.870 0.265 0.000 1.075 347 L CA 1.996 56.985 54.840 0.248 0.000 0.747 347 L CB -0.956 41.173 42.059 0.116 0.000 0.903 347 L HN 0.789 nan 8.230 nan 0.000 0.435 348 D N -0.076 120.446 120.400 0.204 0.000 2.392 348 D HA 0.196 4.831 4.640 -0.009 0.000 0.206 348 D C 0.993 177.424 176.300 0.219 0.000 1.046 348 D CA 0.449 54.554 54.000 0.175 0.000 0.865 348 D CB 0.380 41.234 40.800 0.090 0.000 0.969 348 D HN 0.321 nan 8.370 nan 0.000 0.509 349 A N 0.715 123.667 122.820 0.220 0.000 3.410 349 A HA 0.431 4.746 4.320 -0.009 0.000 0.276 349 A C -2.700 175.001 177.584 0.195 0.000 0.995 349 A CA -1.061 51.085 52.037 0.183 0.000 0.934 349 A CB 0.083 19.155 19.000 0.120 0.000 1.191 349 A HN 0.000 nan 8.150 nan 0.000 0.511 350 P HA 0.291 nan 4.420 nan 0.000 0.267 350 P C -0.381 177.032 177.300 0.188 0.000 1.200 350 P CA 0.423 63.712 63.100 0.316 0.000 0.772 350 P CB 0.397 32.386 31.700 0.482 0.000 0.855 351 K N 2.798 123.319 120.400 0.201 0.000 2.659 351 K HA 0.334 4.649 4.320 -0.009 0.000 0.308 351 K C -1.615 175.073 176.600 0.146 0.000 1.342 351 K CA -0.430 55.918 56.287 0.102 0.000 1.052 351 K CB -0.140 32.396 32.500 0.059 0.000 1.416 351 K HN 0.441 nan 8.250 nan 0.000 0.524 352 F N -1.685 118.182 119.950 -0.138 0.000 2.685 352 F HA 0.748 5.270 4.527 -0.009 0.000 0.315 352 F C -1.148 174.585 175.800 -0.111 0.000 1.126 352 F CA -0.959 56.958 58.000 -0.139 0.000 0.950 352 F CB 2.189 41.061 39.000 -0.213 0.000 1.360 352 F HN -0.038 nan 8.300 nan 0.000 0.469 353 T N 2.546 117.104 114.554 0.007 0.000 2.949 353 T HA 0.552 4.897 4.350 -0.009 0.000 0.300 353 T C -1.155 173.579 174.700 0.058 0.000 0.988 353 T CA -0.504 61.558 62.100 -0.063 0.000 0.993 353 T CB 1.139 69.988 68.868 -0.031 0.000 0.984 353 T HN 0.604 nan 8.240 nan 0.000 0.442 354 L N 4.877 126.123 121.223 0.039 0.000 2.264 354 L HA 0.631 4.966 4.340 -0.009 0.000 0.289 354 L C -0.541 176.348 176.870 0.033 0.000 1.044 354 L CA -0.685 54.196 54.840 0.068 0.000 0.807 354 L CB 0.967 43.087 42.059 0.102 0.000 1.192 354 L HN 0.513 nan 8.230 nan 0.000 0.425 355 I N 3.291 123.877 120.570 0.026 0.000 2.406 355 I HA 0.260 4.425 4.170 -0.009 0.000 0.290 355 I C -0.135 175.990 176.117 0.014 0.000 0.999 355 I CA -0.373 60.933 61.300 0.011 0.000 1.124 355 I CB 1.565 39.563 38.000 -0.004 0.000 1.289 355 I HN 0.519 nan 8.210 nan 0.000 0.441 356 E N 7.187 127.396 120.200 0.014 0.000 2.231 356 E HA 0.608 4.952 4.350 -0.009 0.000 0.277 356 E C -0.956 175.648 176.600 0.006 0.000 0.999 356 E CA -0.645 55.764 56.400 0.015 0.000 0.827 356 E CB 2.150 31.864 29.700 0.024 0.000 1.101 356 E HN 0.360 nan 8.360 nan 0.000 0.393 357 L N 1.501 122.728 121.223 0.006 0.000 2.319 357 L HA 0.419 4.754 4.340 -0.009 0.000 0.267 357 L C -0.257 176.616 176.870 0.004 0.000 1.011 357 L CA -0.975 53.866 54.840 0.002 0.000 0.818 357 L CB 1.409 43.467 42.059 -0.001 0.000 1.316 357 L HN 0.287 nan 8.230 nan 0.000 0.432 358 Q N 1.628 121.429 119.800 0.001 0.000 2.444 358 Q HA 0.303 4.637 4.340 -0.009 0.000 0.251 358 Q C -1.202 174.798 176.000 0.000 0.000 0.939 358 Q CA -0.765 55.040 55.803 0.003 0.000 0.740 358 Q CB 0.829 29.570 28.738 0.004 0.000 1.308 358 Q HN 0.447 nan 8.270 nan 0.000 0.461 359 K N 2.689 123.090 120.400 0.001 0.000 3.148 359 K HA -0.241 4.074 4.320 -0.009 0.000 0.267 359 K C 0.688 177.287 176.600 -0.003 0.000 0.996 359 K CA 0.682 56.969 56.287 -0.000 0.000 0.737 359 K CB -2.034 30.466 32.500 0.000 0.000 1.308 359 K HN 1.155 nan 8.250 nan 0.000 0.470 360 G N 0.464 109.262 108.800 -0.003 0.000 2.184 360 G HA2 -0.411 3.544 3.960 -0.009 0.000 0.264 360 G HA3 -0.411 3.544 3.960 -0.009 0.000 0.264 360 G C 0.048 174.943 174.900 -0.009 0.000 0.975 360 G CA 0.682 45.779 45.100 -0.006 0.000 0.642 360 G HN 0.652 nan 8.290 nan 0.000 0.536 361 R N 0.697 121.192 120.500 -0.009 0.000 2.407 361 R HA 0.644 4.979 4.340 -0.009 0.000 0.303 361 R C 0.327 176.618 176.300 -0.015 0.000 0.981 361 R CA -1.032 55.060 56.100 -0.013 0.000 0.905 361 R CB 0.931 31.223 30.300 -0.013 0.000 1.099 361 R HN 0.281 nan 8.270 nan 0.000 0.459 362 I N 3.984 124.541 120.570 -0.022 0.000 2.618 362 I HA -0.024 4.141 4.170 -0.009 0.000 0.284 362 I C 1.317 177.420 176.117 -0.023 0.000 1.146 362 I CA -0.235 61.051 61.300 -0.024 0.000 1.425 362 I CB 1.179 39.156 38.000 -0.038 0.000 1.383 362 I HN 0.674 nan 8.210 nan 0.000 0.562 363 V N 1.961 121.868 119.914 -0.013 0.000 3.411 363 V HA 0.628 4.742 4.120 -0.009 0.000 0.287 363 V C 0.360 176.457 176.094 0.005 0.000 1.543 363 V CA 0.358 62.655 62.300 -0.005 0.000 1.028 363 V CB 0.305 32.130 31.823 0.003 0.000 0.840 363 V HN 0.891 nan 8.190 nan 0.000 0.435 364 G N -0.636 108.164 108.800 0.001 0.000 2.667 364 G HA2 0.880 4.835 3.960 -0.009 0.000 0.294 364 G HA3 0.880 4.835 3.960 -0.009 0.000 0.294 364 G C -1.216 173.687 174.900 0.005 0.000 1.467 364 G CA 0.053 45.163 45.100 0.016 0.000 0.852 364 G HN 1.236 nan 8.290 nan 0.000 0.521 365 A N -0.232 122.600 122.820 0.020 0.000 2.602 365 A HA 1.007 5.321 4.320 -0.009 0.000 0.290 365 A C -0.594 177.047 177.584 0.094 0.000 1.114 365 A CA -0.524 51.531 52.037 0.030 0.000 0.683 365 A CB 1.852 20.835 19.000 -0.029 0.000 1.281 365 A HN 1.524 nan 8.150 nan 0.000 0.416 366 T N -0.394 114.214 114.554 0.091 0.000 3.128 366 T HA 0.513 4.858 4.350 -0.009 0.000 0.363 366 T C -1.463 173.188 174.700 -0.081 0.000 1.610 366 T CA -0.323 61.792 62.100 0.024 0.000 1.126 366 T CB 0.753 69.600 68.868 -0.036 0.000 1.416 366 T HN 1.235 nan 8.240 nan 0.000 0.480 367 C N 2.366 121.549 119.300 -0.194 0.000 2.782 367 C HA 0.821 5.276 4.460 -0.009 0.000 0.328 367 C C -0.538 174.198 174.990 -0.423 0.000 1.145 367 C CA -0.768 58.072 59.018 -0.296 0.000 1.358 367 C CB 1.336 28.999 27.740 -0.128 0.000 1.841 367 C HN 0.786 nan 8.230 nan 0.000 0.477 368 V N 3.390 122.968 119.914 -0.560 0.000 2.531 368 V HA 0.451 4.566 4.120 -0.009 0.000 0.301 368 V C 0.420 176.362 176.094 -0.253 0.000 1.034 368 V CA -0.351 61.690 62.300 -0.432 0.000 0.865 368 V CB 1.547 33.031 31.823 -0.565 0.000 0.995 368 V HN 1.058 nan 8.190 nan 0.000 0.424 369 N N 3.894 122.506 118.700 -0.148 0.000 2.686 369 N HA -0.251 4.484 4.740 -0.009 0.000 0.249 369 N C 0.228 175.686 175.510 -0.087 0.000 1.082 369 N CA 1.061 54.060 53.050 -0.084 0.000 0.725 369 N CB -0.519 37.955 38.487 -0.021 0.000 1.009 369 N HN 0.861 nan 8.380 nan 0.000 0.545 370 N N -0.707 117.919 118.700 -0.123 0.000 2.726 370 N HA 0.364 5.099 4.740 -0.009 0.000 0.253 370 N C 0.454 175.915 175.510 -0.081 0.000 1.530 370 N CA 0.052 53.046 53.050 -0.094 0.000 0.772 370 N CB 0.487 38.911 38.487 -0.105 0.000 1.220 370 N HN 0.225 nan 8.380 nan 0.000 0.508 371 A N 1.191 123.967 122.820 -0.074 0.000 2.072 371 A HA -0.017 4.297 4.320 -0.009 0.000 0.216 371 A C 1.895 179.468 177.584 -0.018 0.000 1.156 371 A CA 0.500 52.502 52.037 -0.058 0.000 0.701 371 A CB -0.009 18.937 19.000 -0.090 0.000 0.816 371 A HN 0.543 nan 8.150 nan 0.000 0.458 372 R N 0.490 120.973 120.500 -0.028 0.000 2.285 372 R HA 0.032 4.367 4.340 -0.009 0.000 0.213 372 R C 0.411 176.697 176.300 -0.024 0.000 1.068 372 R CA 1.405 57.489 56.100 -0.027 0.000 1.004 372 R CB -0.524 29.759 30.300 -0.029 0.000 0.873 372 R HN 0.370 nan 8.270 nan 0.000 0.467 373 D N -0.642 119.753 120.400 -0.008 0.000 2.338 373 D HA 0.040 4.675 4.640 -0.009 0.000 0.208 373 D C 1.010 177.306 176.300 -0.008 0.000 0.997 373 D CA 0.217 54.208 54.000 -0.016 0.000 0.880 373 D CB -0.111 40.680 40.800 -0.016 0.000 0.980 373 D HN 0.038 nan 8.370 nan 0.000 0.509 374 F N 2.311 122.175 119.950 -0.144 0.000 2.046 374 F HA -0.211 4.311 4.527 -0.009 0.000 0.297 374 F C 2.235 177.916 175.800 -0.199 0.000 1.123 374 F CA 1.725 59.618 58.000 -0.178 0.000 1.199 374 F CB -0.660 38.217 39.000 -0.205 0.000 0.972 374 F HN -0.033 nan 8.300 nan 0.000 0.474 375 A N 1.119 123.840 122.820 -0.166 0.000 1.881 375 A HA -0.252 4.063 4.320 -0.009 0.000 0.219 375 A C -0.065 177.364 177.584 -0.258 0.000 1.215 375 A CA 2.525 54.410 52.037 -0.253 0.000 0.648 375 A CB -2.518 16.400 19.000 -0.136 0.000 0.832 375 A HN 0.439 nan 8.150 nan 0.000 0.455 376 P HA -0.118 nan 4.420 nan 0.000 0.218 376 P C 1.531 178.716 177.300 -0.192 0.000 1.149 376 P CA 1.080 64.087 63.100 -0.155 0.000 0.817 376 P CB -0.206 31.431 31.700 -0.105 0.000 0.785 377 L N -0.641 120.438 121.223 -0.241 0.000 2.072 377 L HA -0.058 4.276 4.340 -0.009 0.000 0.205 377 L C 3.032 179.722 176.870 -0.300 0.000 1.079 377 L CA 1.218 55.917 54.840 -0.236 0.000 0.752 377 L CB -0.782 41.148 42.059 -0.215 0.000 0.906 377 L HN -0.163 nan 8.230 nan 0.000 0.436 378 R N 0.116 120.327 120.500 -0.481 0.000 2.113 378 R HA -0.273 4.062 4.340 -0.009 0.000 0.244 378 R C 2.378 178.521 176.300 -0.263 0.000 1.142 378 R CA 2.092 57.926 56.100 -0.443 0.000 0.953 378 R CB -0.601 29.326 30.300 -0.622 0.000 0.860 378 R HN 0.365 nan 8.270 nan 0.000 0.438 379 R N 1.117 121.478 120.500 -0.232 0.000 2.081 379 R HA -0.115 4.220 4.340 -0.009 0.000 0.235 379 R C 2.176 178.403 176.300 -0.120 0.000 1.131 379 R CA 1.347 57.356 56.100 -0.151 0.000 0.960 379 R CB -0.242 29.979 30.300 -0.131 0.000 0.856 379 R HN 0.168 nan 8.270 nan 0.000 0.436 380 L N 0.494 121.644 121.223 -0.122 0.000 2.240 380 L HA -0.034 4.301 4.340 -0.009 0.000 0.211 380 L C 2.338 179.157 176.870 -0.086 0.000 1.106 380 L CA 0.525 55.311 54.840 -0.091 0.000 0.793 380 L CB -0.161 41.849 42.059 -0.081 0.000 0.927 380 L HN 0.252 nan 8.230 nan 0.000 0.446 381 L N -0.601 120.557 121.223 -0.108 0.000 2.265 381 L HA -0.177 4.158 4.340 -0.009 0.000 0.215 381 L C 2.465 179.290 176.870 -0.075 0.000 1.117 381 L CA 1.009 55.794 54.840 -0.092 0.000 0.782 381 L CB -0.153 41.832 42.059 -0.123 0.000 0.914 381 L HN 0.280 nan 8.230 nan 0.000 0.441 382 A N -1.186 121.584 122.820 -0.083 0.000 2.044 382 A HA -0.005 4.310 4.320 -0.009 0.000 0.213 382 A C 1.879 179.428 177.584 -0.057 0.000 1.169 382 A CA 0.864 52.860 52.037 -0.069 0.000 0.724 382 A CB -0.225 18.729 19.000 -0.077 0.000 0.840 382 A HN 0.277 nan 8.150 nan 0.000 0.463 383 V N -3.363 116.517 119.914 -0.056 0.000 3.541 383 V HA 0.456 4.571 4.120 -0.009 0.000 0.267 383 V C 1.407 177.478 176.094 -0.038 0.000 1.213 383 V CA 0.598 62.872 62.300 -0.044 0.000 1.149 383 V CB -0.934 30.864 31.823 -0.042 0.000 0.822 383 V HN 1.330 nan 8.190 nan 0.000 0.462 384 G N 0.048 108.824 108.800 -0.039 0.000 2.132 384 G HA2 -0.052 3.903 3.960 -0.009 0.000 0.228 384 G HA3 -0.052 3.903 3.960 -0.009 0.000 0.228 384 G C 0.297 175.180 174.900 -0.029 0.000 1.000 384 G CA 0.162 45.244 45.100 -0.031 0.000 0.693 384 G HN 1.514 nan 8.290 nan 0.000 0.515 385 A N -0.340 122.459 122.820 -0.035 0.000 2.462 385 A HA 0.621 4.935 4.320 -0.009 0.000 0.243 385 A C 0.700 178.268 177.584 -0.026 0.000 1.076 385 A CA 0.607 52.625 52.037 -0.031 0.000 0.773 385 A CB 0.320 19.298 19.000 -0.038 0.000 1.010 385 A HN 0.429 nan 8.150 nan 0.000 0.493 386 K N 2.704 123.090 120.400 -0.022 0.000 2.457 386 K HA 0.309 4.624 4.320 -0.009 0.000 0.226 386 K C -2.452 174.137 176.600 -0.018 0.000 1.114 386 K CA -1.159 55.117 56.287 -0.018 0.000 1.089 386 K CB 0.348 32.840 32.500 -0.014 0.000 1.739 386 K HN 0.548 nan 8.250 nan 0.000 0.473 387 P HA -0.029 nan 4.420 nan 0.000 0.275 387 P C -0.637 176.654 177.300 -0.016 0.000 1.270 387 P CA -0.522 62.566 63.100 -0.020 0.000 0.791 387 P CB 0.521 32.206 31.700 -0.024 0.000 1.089 388 D N -0.417 119.974 120.400 -0.014 0.000 2.348 388 D HA 0.019 4.654 4.640 -0.009 0.000 0.253 388 D C 1.264 177.558 176.300 -0.010 0.000 1.161 388 D CA -0.353 53.641 54.000 -0.011 0.000 0.876 388 D CB 0.582 41.375 40.800 -0.010 0.000 1.160 388 D HN 0.172 nan 8.370 nan 0.000 0.459 389 R N 3.916 124.411 120.500 -0.008 0.000 2.115 389 R HA -0.137 4.198 4.340 -0.009 0.000 0.230 389 R C 1.514 177.810 176.300 -0.006 0.000 1.111 389 R CA 1.278 57.374 56.100 -0.007 0.000 0.976 389 R CB -0.491 29.806 30.300 -0.005 0.000 0.870 389 R HN 0.576 nan 8.270 nan 0.000 0.445 390 A N 1.399 124.215 122.820 -0.006 0.000 1.859 390 A HA -0.157 4.157 4.320 -0.009 0.000 0.217 390 A C 2.479 180.060 177.584 -0.006 0.000 1.198 390 A CA 2.212 54.246 52.037 -0.005 0.000 0.629 390 A CB -1.102 17.895 19.000 -0.005 0.000 0.830 390 A HN 0.521 nan 8.150 nan 0.000 0.446 391 A N -0.651 122.164 122.820 -0.008 0.000 1.978 391 A HA -0.076 4.238 4.320 -0.009 0.000 0.220 391 A C 2.159 179.737 177.584 -0.010 0.000 1.170 391 A CA 1.574 53.606 52.037 -0.009 0.000 0.636 391 A CB -0.643 18.351 19.000 -0.011 0.000 0.810 391 A HN 0.506 nan 8.150 nan 0.000 0.448 392 L N -1.299 119.917 121.223 -0.010 0.000 2.191 392 L HA -0.186 4.149 4.340 -0.009 0.000 0.212 392 L C 2.853 179.719 176.870 -0.007 0.000 1.103 392 L CA 1.017 55.850 54.840 -0.011 0.000 0.769 392 L CB -0.322 41.730 42.059 -0.012 0.000 0.908 392 L HN 0.480 nan 8.230 nan 0.000 0.438 393 A N -1.852 120.965 122.820 -0.004 0.000 2.095 393 A HA -0.060 4.255 4.320 -0.009 0.000 0.212 393 A C 0.844 178.427 177.584 -0.002 0.000 1.162 393 A CA -0.063 51.974 52.037 -0.001 0.000 0.753 393 A CB -0.120 18.880 19.000 -0.001 0.000 0.840 393 A HN 0.214 nan 8.150 nan 0.000 0.468 394 D N 0.723 121.121 120.400 -0.004 0.000 2.412 394 D HA 0.132 4.766 4.640 -0.009 0.000 0.257 394 D C -1.880 174.418 176.300 -0.004 0.000 1.217 394 D CA -1.587 52.411 54.000 -0.004 0.000 0.897 394 D CB 1.096 41.893 40.800 -0.005 0.000 1.132 394 D HN 0.059 nan 8.370 nan 0.000 0.493 395 P HA 0.011 nan 4.420 nan 0.000 0.239 395 P C 0.386 177.684 177.300 -0.003 0.000 1.184 395 P CA 0.458 63.558 63.100 -0.001 0.000 0.760 395 P CB 0.331 32.032 31.700 0.002 0.000 0.884 396 A N -1.579 121.238 122.820 -0.004 0.000 2.147 396 A HA 0.099 4.414 4.320 -0.009 0.000 0.211 396 A C 1.045 178.624 177.584 -0.008 0.000 1.160 396 A CA 0.469 52.503 52.037 -0.006 0.000 0.781 396 A CB -1.011 17.986 19.000 -0.005 0.000 0.842 396 A HN 0.094 nan 8.150 nan 0.000 0.475 397 T N 1.498 116.046 114.554 -0.009 0.000 2.928 397 T HA 0.200 4.545 4.350 -0.009 0.000 0.305 397 T C -0.457 174.234 174.700 -0.015 0.000 1.035 397 T CA 0.309 62.402 62.100 -0.012 0.000 1.145 397 T CB 0.678 69.538 68.868 -0.013 0.000 0.963 397 T HN 0.328 nan 8.240 nan 0.000 0.545 398 D N 2.340 122.730 120.400 -0.017 0.000 2.359 398 D HA 0.244 4.878 4.640 -0.009 0.000 0.230 398 D C 1.041 177.326 176.300 -0.026 0.000 1.118 398 D CA -0.382 53.606 54.000 -0.020 0.000 0.844 398 D CB 0.491 41.280 40.800 -0.019 0.000 1.059 398 D HN 0.396 nan 8.370 nan 0.000 0.493 399 L N 2.925 124.130 121.223 -0.030 0.000 2.201 399 L HA -0.050 4.285 4.340 -0.009 0.000 0.212 399 L C 2.161 179.003 176.870 -0.046 0.000 1.105 399 L CA 0.440 55.256 54.840 -0.039 0.000 0.775 399 L CB -0.174 41.860 42.059 -0.043 0.000 0.913 399 L HN 0.315 nan 8.230 nan 0.000 0.440 400 R N 0.468 120.943 120.500 -0.042 0.000 2.066 400 R HA -0.086 4.249 4.340 -0.009 0.000 0.232 400 R C 2.199 178.476 176.300 -0.038 0.000 1.131 400 R CA 1.085 57.159 56.100 -0.044 0.000 0.955 400 R CB -0.364 29.913 30.300 -0.039 0.000 0.851 400 R HN 0.024 nan 8.270 nan 0.000 0.432 401 K N 0.758 121.140 120.400 -0.031 0.000 2.044 401 K HA -0.127 4.188 4.320 -0.009 0.000 0.210 401 K C 1.950 178.533 176.600 -0.029 0.000 1.049 401 K CA 0.972 57.243 56.287 -0.027 0.000 0.927 401 K CB -0.893 31.593 32.500 -0.022 0.000 0.713 401 K HN 0.152 nan 8.250 nan 0.000 0.443 402 L N 0.274 121.478 121.223 -0.031 0.000 1.944 402 L HA -0.243 4.092 4.340 -0.009 0.000 0.218 402 L C 2.162 179.009 176.870 -0.039 0.000 1.075 402 L CA 2.270 57.090 54.840 -0.033 0.000 0.767 402 L CB -0.960 41.078 42.059 -0.035 0.000 0.890 402 L HN 0.213 nan 8.230 nan 0.000 0.434 403 A N -0.230 122.561 122.820 -0.048 0.000 1.865 403 A HA -0.125 4.190 4.320 -0.009 0.000 0.217 403 A C 1.828 179.383 177.584 -0.048 0.000 1.191 403 A CA 1.557 53.561 52.037 -0.056 0.000 0.623 403 A CB -0.870 18.086 19.000 -0.073 0.000 0.826 403 A HN 0.526 nan 8.150 nan 0.000 0.444 404 A N -1.780 121.014 122.820 -0.043 0.000 2.810 404 A HA 0.551 4.865 4.320 -0.009 0.000 0.247 404 A C 0.946 178.512 177.584 -0.030 0.000 1.576 404 A CA 1.126 53.141 52.037 -0.037 0.000 1.294 404 A CB -1.124 17.856 19.000 -0.034 0.000 0.976 404 A HN 1.705 nan 8.150 nan 0.000 0.631 405 A N -1.914 120.889 122.820 -0.030 0.000 2.317 405 A HA 0.241 4.556 4.320 -0.009 0.000 0.198 405 A C 0.333 177.902 177.584 -0.024 0.000 2.567 405 A CA 0.579 52.602 52.037 -0.025 0.000 1.525 405 A CB -0.370 18.616 19.000 -0.022 0.000 1.020 405 A HN 0.618 nan 8.150 nan 0.000 0.433 406 V N 0.000 119.897 119.914 -0.028 0.000 2.409 406 V HA 0.000 4.115 4.120 -0.009 0.000 0.244 406 V CA 0.000 62.285 62.300 -0.026 0.000 1.235 406 V CB 0.000 31.808 31.823 -0.026 0.000 1.184 406 V HN 0.000 nan 8.190 nan 0.000 0.556