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 1p75_1_D DATA FIRST_RESID 20 DATA SEQUENCE SHMVTIVRIY LDGVYGIGKS TTGRVMASAA SGGSPTLYFP EPMAYWRTLF DATA SEQUENCE ETDVISGIYD TQNRKQQGNL AVDDAALITA HYQSRFTTPY LILHDHTCTL DATA SEQUENCE FGGNSLQRGT QPDLTLVFDR HPVASTVCFP AARYLLGDMS MCALMAMVAT DATA SEQUENCE LPREPQGGNI VVTTLNVEEH IRRLRXXXXX GEQIDITLIA TLRNVYFMLV DATA SEQUENCE NTCHFLRSGR VWRDGWGELP TSCGAYKHRA TQMDAFQERV SPELGDTLFA DATA SEQUENCE LFKTQELLDD RGVILEVHAW ALDALMLKLR NLNVFSADLS GTPRQCAAVV DATA SEQUENCE ESLLPLMSST LSDFDSASAL ERAARTFNAE MGV 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.634 174.600 0.057 0.000 1.055 20 S CA 0.000 58.236 58.200 0.059 0.000 1.107 20 S CB 0.000 63.210 63.200 0.016 0.000 0.593 21 H N 1.748 120.864 119.070 0.076 0.000 2.595 21 H HA 0.767 5.322 4.556 -0.000 0.000 0.313 21 H C 0.341 175.720 175.328 0.085 0.000 1.023 21 H CA -0.788 55.297 56.048 0.061 0.000 1.218 21 H CB 0.153 29.933 29.762 0.030 0.000 1.403 21 H HN 0.384 nan 8.280 nan 0.000 0.477 22 M N 3.745 123.385 119.600 0.066 0.000 2.931 22 M HA -0.060 4.420 4.480 -0.000 0.000 0.431 22 M C -0.007 176.338 176.300 0.074 0.000 1.754 22 M CA 0.353 55.693 55.300 0.066 0.000 1.215 22 M CB -2.022 30.608 32.600 0.051 0.000 2.015 22 M HN 0.520 nan 8.290 nan 0.000 0.488 23 V N 3.258 123.226 119.914 0.090 0.000 2.530 23 V HA 0.170 4.290 4.120 -0.000 0.000 0.282 23 V C 0.992 177.131 176.094 0.076 0.000 1.048 23 V CA -0.530 61.823 62.300 0.090 0.000 0.997 23 V CB 0.901 32.782 31.823 0.097 0.000 0.987 23 V HN 0.695 nan 8.190 nan 0.000 0.477 24 T N 6.848 121.443 114.554 0.067 0.000 2.729 24 T HA 0.549 4.899 4.350 -0.000 0.000 0.296 24 T C -0.073 174.665 174.700 0.063 0.000 0.928 24 T CA 0.076 62.213 62.100 0.061 0.000 1.045 24 T CB -0.061 68.837 68.868 0.051 0.000 0.902 24 T HN 0.426 nan 8.240 nan 0.000 0.500 25 I N 3.156 123.769 120.570 0.072 0.000 2.433 25 I HA 0.504 4.674 4.170 -0.000 0.000 0.292 25 I C -0.410 175.737 176.117 0.049 0.000 1.001 25 I CA -1.190 60.154 61.300 0.073 0.000 1.119 25 I CB 1.917 39.989 38.000 0.120 0.000 1.289 25 I HN 0.204 nan 8.210 nan 0.000 0.438 26 V N 6.590 126.525 119.914 0.034 0.000 2.409 26 V HA 0.442 4.562 4.120 -0.000 0.000 0.291 26 V C -0.097 175.995 176.094 -0.003 0.000 1.020 26 V CA -0.639 61.673 62.300 0.019 0.000 0.848 26 V CB 1.855 33.692 31.823 0.023 0.000 0.990 26 V HN 0.784 nan 8.190 nan 0.000 0.430 27 R N 5.176 125.650 120.500 -0.042 0.000 2.460 27 R HA 0.816 5.156 4.340 -0.000 0.000 0.303 27 R C -1.356 174.945 176.300 0.002 0.000 0.968 27 R CA -0.713 55.346 56.100 -0.068 0.000 0.889 27 R CB 1.691 31.847 30.300 -0.241 0.000 1.123 27 R HN 0.524 nan 8.270 nan 0.000 0.455 28 I N 2.916 123.491 120.570 0.008 0.000 2.406 28 I HA 0.273 4.443 4.170 -0.000 0.000 0.290 28 I C -0.931 175.231 176.117 0.075 0.000 0.999 28 I CA -1.109 60.249 61.300 0.098 0.000 1.124 28 I CB 1.328 39.384 38.000 0.093 0.000 1.289 28 I HN 0.538 nan 8.210 nan 0.000 0.441 29 Y N 6.295 126.743 120.300 0.247 0.000 2.385 29 Y HA 0.443 4.993 4.550 -0.000 0.000 0.341 29 Y C 0.010 176.051 175.900 0.235 0.000 0.965 29 Y CA -0.530 57.742 58.100 0.286 0.000 1.180 29 Y CB 0.843 39.465 38.460 0.271 0.000 1.139 29 Y HN 0.347 nan 8.280 nan 0.000 0.502 30 L N 4.626 126.057 121.223 0.347 0.000 2.331 30 L HA 0.319 4.659 4.340 -0.000 0.000 0.278 30 L C -0.081 176.945 176.870 0.260 0.000 1.106 30 L CA 0.269 55.266 54.840 0.262 0.000 0.824 30 L CB 0.706 42.905 42.059 0.235 0.000 1.142 30 L HN 0.711 nan 8.230 nan 0.000 0.443 31 D N 1.173 121.684 120.400 0.185 0.000 2.615 31 D HA 0.706 5.346 4.640 -0.000 0.000 0.267 31 D C -0.568 175.681 176.300 -0.084 0.000 1.236 31 D CA 0.163 54.247 54.000 0.141 0.000 0.839 31 D CB 2.984 43.938 40.800 0.258 0.000 1.380 31 D HN 0.646 nan 8.370 nan 0.000 0.433 32 G N -0.398 108.130 108.800 -0.453 0.000 2.357 32 G HA2 0.115 4.075 3.960 -0.000 0.000 0.289 32 G HA3 0.115 4.075 3.960 -0.000 0.000 0.289 32 G C -0.939 173.414 174.900 -0.910 0.000 1.302 32 G CA -0.344 44.128 45.100 -1.046 0.000 0.936 32 G HN 0.417 nan 8.290 nan 0.000 0.513 33 V N 0.628 120.093 119.914 -0.748 0.000 2.872 33 V HA 0.412 4.532 4.120 -0.000 0.000 0.307 33 V C 0.855 176.874 176.094 -0.125 0.000 1.072 33 V CA 0.241 62.315 62.300 -0.376 0.000 1.148 33 V CB -0.059 31.568 31.823 -0.327 0.000 0.954 33 V HN 1.132 nan 8.190 nan 0.000 0.490 34 Y N 1.008 121.372 120.300 0.106 0.000 2.357 34 Y HA 0.579 5.129 4.550 -0.000 0.000 0.340 34 Y C 1.221 177.242 175.900 0.203 0.000 1.260 34 Y CA -0.588 57.614 58.100 0.170 0.000 1.425 34 Y CB 0.106 38.712 38.460 0.243 0.000 1.326 34 Y HN 1.012 nan 8.280 nan 0.000 0.580 35 G N 1.708 110.714 108.800 0.343 0.000 2.148 35 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.254 35 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.254 35 G C 0.435 175.439 174.900 0.174 0.000 0.981 35 G CA 0.493 45.752 45.100 0.265 0.000 0.670 35 G HN 0.767 nan 8.290 nan 0.000 0.528 36 I N -0.283 120.299 120.570 0.021 0.000 3.228 36 I HA 0.289 4.459 4.170 -0.000 0.000 0.279 36 I C 2.163 178.261 176.117 -0.031 0.000 1.221 36 I CA 1.323 62.542 61.300 -0.135 0.000 1.458 36 I CB 0.097 37.895 38.000 -0.337 0.000 1.105 36 I HN 0.781 nan 8.210 nan 0.000 0.445 37 G N 1.509 110.324 108.800 0.026 0.000 2.260 37 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.179 37 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.179 37 G C 1.146 176.074 174.900 0.047 0.000 1.002 37 G CA 0.313 45.434 45.100 0.035 0.000 0.677 37 G HN 0.291 nan 8.290 nan 0.000 0.486 38 K N 1.033 121.466 120.400 0.055 0.000 2.059 38 K HA -0.135 4.185 4.320 -0.000 0.000 0.212 38 K C 2.328 179.001 176.600 0.122 0.000 1.050 38 K CA 2.491 58.828 56.287 0.083 0.000 0.927 38 K CB -0.486 32.073 32.500 0.099 0.000 0.714 38 K HN 0.282 nan 8.250 nan 0.000 0.447 39 S N -0.289 115.502 115.700 0.151 0.000 2.355 39 S HA -0.092 4.378 4.470 -0.000 0.000 0.222 39 S C 1.787 176.441 174.600 0.090 0.000 1.031 39 S CA 1.679 59.995 58.200 0.192 0.000 0.993 39 S CB -0.415 62.916 63.200 0.219 0.000 0.859 39 S HN 0.564 nan 8.310 nan 0.000 0.453 40 T N 1.732 116.317 114.554 0.053 0.000 2.580 40 T HA -0.142 4.208 4.350 -0.000 0.000 0.265 40 T C 1.959 176.626 174.700 -0.054 0.000 1.063 40 T CA 2.008 64.104 62.100 -0.007 0.000 1.170 40 T CB -1.219 67.654 68.868 0.009 0.000 0.863 40 T HN 0.469 nan 8.240 nan 0.000 0.418 41 T N 1.319 115.861 114.554 -0.020 0.000 2.635 41 T HA -0.237 4.113 4.350 -0.000 0.000 0.265 41 T C 2.126 176.780 174.700 -0.077 0.000 1.058 41 T CA 1.751 63.833 62.100 -0.029 0.000 1.162 41 T CB -1.203 67.669 68.868 0.007 0.000 0.859 41 T HN 0.577 nan 8.240 nan 0.000 0.449 42 G N 0.879 109.637 108.800 -0.070 0.000 2.446 42 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 42 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 42 G C 1.702 176.215 174.900 -0.646 0.000 1.168 42 G CA 0.734 45.735 45.100 -0.165 0.000 0.771 42 G HN 0.434 nan 8.290 nan 0.000 0.551 43 R N -0.495 119.591 120.500 -0.689 0.000 2.081 43 R HA 0.004 4.344 4.340 -0.000 0.000 0.235 43 R C 2.717 178.802 176.300 -0.357 0.000 1.131 43 R CA 1.037 56.725 56.100 -0.686 0.000 0.960 43 R CB -0.607 29.486 30.300 -0.345 0.000 0.856 43 R HN 0.277 nan 8.270 nan 0.000 0.436 44 V N 1.345 121.127 119.914 -0.220 0.000 2.287 44 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 44 V C 2.351 178.368 176.094 -0.129 0.000 1.053 44 V CA 1.794 64.014 62.300 -0.134 0.000 1.027 44 V CB -0.309 31.463 31.823 -0.085 0.000 0.646 44 V HN 0.380 nan 8.190 nan 0.000 0.447 45 M N -0.606 118.909 119.600 -0.142 0.000 2.195 45 M HA -0.191 4.289 4.480 -0.000 0.000 0.260 45 M C 1.789 178.035 176.300 -0.091 0.000 1.066 45 M CA 2.089 57.329 55.300 -0.099 0.000 1.089 45 M CB -0.385 32.166 32.600 -0.081 0.000 1.377 45 M HN 0.413 nan 8.290 nan 0.000 0.411 46 A N -0.252 122.488 122.820 -0.134 0.000 2.423 46 A HA 0.196 4.516 4.320 -0.000 0.000 0.246 46 A C 0.774 178.317 177.584 -0.069 0.000 1.278 46 A CA -0.246 51.743 52.037 -0.081 0.000 0.903 46 A CB -0.230 18.741 19.000 -0.048 0.000 0.997 46 A HN 0.422 nan 8.150 nan 0.000 0.510 47 S N -1.390 114.265 115.700 -0.075 0.000 2.672 47 S HA 0.611 5.081 4.470 -0.000 0.000 0.276 47 S C 1.103 175.679 174.600 -0.039 0.000 1.207 47 S CA -0.077 58.090 58.200 -0.054 0.000 1.002 47 S CB 1.622 64.787 63.200 -0.058 0.000 0.998 47 S HN 0.693 nan 8.310 nan 0.000 0.542 48 A N 0.678 123.480 122.820 -0.029 0.000 2.168 48 A HA 0.318 4.637 4.320 -0.000 0.000 0.215 48 A C 2.086 179.658 177.584 -0.020 0.000 1.152 48 A CA 0.965 52.989 52.037 -0.021 0.000 0.716 48 A CB -1.349 17.642 19.000 -0.016 0.000 0.794 48 A HN 1.260 nan 8.150 nan 0.000 0.465 49 A N 0.382 123.188 122.820 -0.024 0.000 2.186 49 A HA -0.038 4.282 4.320 -0.000 0.000 0.219 49 A C 2.227 179.798 177.584 -0.022 0.000 1.159 49 A CA 1.871 53.894 52.037 -0.023 0.000 0.680 49 A CB -0.602 18.382 19.000 -0.026 0.000 0.787 49 A HN 0.958 nan 8.150 nan 0.000 0.467 50 S N -2.815 112.871 115.700 -0.023 0.000 2.511 50 S HA 0.426 4.895 4.470 -0.000 0.000 0.214 50 S C 1.515 176.106 174.600 -0.015 0.000 0.997 50 S CA 1.052 59.240 58.200 -0.021 0.000 0.908 50 S CB -0.222 62.962 63.200 -0.026 0.000 0.803 50 S HN 1.847 nan 8.310 nan 0.000 0.504 51 G N 1.896 110.688 108.800 -0.014 0.000 2.720 51 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.293 51 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.293 51 G C 1.217 176.112 174.900 -0.007 0.000 1.256 51 G CA 0.650 45.744 45.100 -0.009 0.000 0.974 51 G HN 1.676 nan 8.290 nan 0.000 0.551 52 G N -0.401 108.396 108.800 -0.006 0.000 2.699 52 G HA2 0.235 4.195 3.960 -0.000 0.000 0.347 52 G HA3 0.235 4.195 3.960 -0.000 0.000 0.347 52 G C 0.984 175.884 174.900 0.000 0.000 1.225 52 G CA 3.032 48.130 45.100 -0.004 0.000 0.973 52 G HN 2.820 nan 8.290 nan 0.000 0.551 53 S N 0.949 116.649 115.700 0.000 0.000 2.570 53 S HA 0.790 5.260 4.470 -0.000 0.000 0.286 53 S C -2.606 171.996 174.600 0.004 0.000 1.099 53 S CA -0.669 57.534 58.200 0.005 0.000 0.913 53 S CB 1.672 64.878 63.200 0.009 0.000 1.085 53 S HN 0.602 nan 8.310 nan 0.000 0.480 54 P HA 0.194 nan 4.420 nan 0.000 0.257 54 P C -0.713 176.588 177.300 0.003 0.000 1.162 54 P CA 0.521 63.624 63.100 0.005 0.000 0.762 54 P CB 0.306 32.014 31.700 0.013 0.000 0.753 55 T N 4.144 118.695 114.554 -0.005 0.000 2.937 55 T HA 0.485 4.835 4.350 -0.000 0.000 0.297 55 T C -0.162 174.529 174.700 -0.014 0.000 0.991 55 T CA -0.504 61.593 62.100 -0.005 0.000 0.990 55 T CB 0.527 69.391 68.868 -0.007 0.000 0.991 55 T HN 0.068 nan 8.240 nan 0.000 0.440 56 L N 2.666 123.876 121.223 -0.022 0.000 2.352 56 L HA 0.676 5.016 4.340 -0.000 0.000 0.269 56 L C -0.918 175.922 176.870 -0.049 0.000 1.034 56 L CA -1.153 53.639 54.840 -0.080 0.000 0.806 56 L CB 0.888 42.850 42.059 -0.161 0.000 1.244 56 L HN 0.608 nan 8.230 nan 0.000 0.447 57 Y N 1.635 121.757 120.300 -0.295 0.000 2.327 57 Y HA 0.498 5.048 4.550 -0.000 0.000 0.325 57 Y C -1.416 174.322 175.900 -0.270 0.000 0.999 57 Y CA -1.261 56.718 58.100 -0.201 0.000 1.195 57 Y CB 0.905 39.302 38.460 -0.105 0.000 1.132 57 Y HN 0.286 nan 8.280 nan 0.000 0.455 58 F N 8.779 128.337 119.950 -0.654 0.000 2.375 58 F HA 0.444 4.971 4.527 -0.000 0.000 0.362 58 F C -1.971 173.474 175.800 -0.592 0.000 1.129 58 F CA -2.135 55.581 58.000 -0.473 0.000 1.154 58 F CB 0.567 39.297 39.000 -0.451 0.000 1.205 58 F HN 0.369 nan 8.300 nan 0.000 0.513 59 P HA 0.132 nan 4.420 nan 0.000 0.279 59 P C -0.565 176.744 177.300 0.016 0.000 1.276 59 P CA -0.554 62.359 63.100 -0.312 0.000 0.801 59 P CB 0.886 32.489 31.700 -0.161 0.000 1.127 60 E N 0.749 120.966 120.200 0.029 0.000 2.373 60 E HA 0.087 4.437 4.350 -0.000 0.000 0.267 60 E C -1.615 174.773 176.600 -0.353 0.000 1.032 60 E CA -1.496 54.879 56.400 -0.042 0.000 0.889 60 E CB 0.125 29.895 29.700 0.117 0.000 0.984 60 E HN 0.307 nan 8.360 nan 0.000 0.425 61 P HA -0.011 nan 4.420 nan 0.000 0.220 61 P C 0.660 177.382 177.300 -0.964 0.000 1.778 61 P CA 0.037 62.636 63.100 -0.835 0.000 0.912 61 P CB 0.117 31.354 31.700 -0.772 0.000 1.861 62 M N 1.004 120.227 119.600 -0.627 0.000 2.204 62 M HA -0.268 4.212 4.480 -0.000 0.000 0.255 62 M C 2.043 178.254 176.300 -0.148 0.000 1.073 62 M CA 2.450 57.597 55.300 -0.256 0.000 1.084 62 M CB -1.906 30.647 32.600 -0.079 0.000 1.289 62 M HN 0.193 nan 8.290 nan 0.000 0.419 63 A N -1.283 121.428 122.820 -0.182 0.000 1.903 63 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 63 A C 2.153 179.688 177.584 -0.081 0.000 1.191 63 A CA 2.048 54.007 52.037 -0.130 0.000 0.638 63 A CB -1.423 17.467 19.000 -0.184 0.000 0.823 63 A HN 0.590 nan 8.150 nan 0.000 0.451 64 Y N -1.086 119.078 120.300 -0.226 0.000 2.151 64 Y HA -0.294 4.256 4.550 -0.000 0.000 0.284 64 Y C 2.267 178.249 175.900 0.137 0.000 1.166 64 Y CA 2.149 60.204 58.100 -0.075 0.000 1.163 64 Y CB -0.147 38.209 38.460 -0.172 0.000 0.974 64 Y HN 0.517 nan 8.280 nan 0.000 0.511 65 W N -0.096 121.317 121.300 0.187 0.000 2.436 65 W HA -0.023 4.637 4.660 -0.000 0.000 0.284 65 W C 2.118 178.639 176.519 0.004 0.000 1.225 65 W CA 1.057 58.423 57.345 0.035 0.000 1.271 65 W CB -0.526 28.880 29.460 -0.090 0.000 1.114 65 W HN 0.165 nan 8.180 nan 0.000 0.559 66 R N -1.497 119.135 120.500 0.221 0.000 2.197 66 R HA 0.066 4.406 4.340 -0.000 0.000 0.188 66 R C 2.084 178.426 176.300 0.070 0.000 1.015 66 R CA 1.621 57.798 56.100 0.127 0.000 1.132 66 R CB -0.705 29.661 30.300 0.110 0.000 1.134 66 R HN 0.060 nan 8.270 nan 0.000 0.560 67 T N -1.084 113.481 114.554 0.019 0.000 3.023 67 T HA 0.227 4.577 4.350 -0.000 0.000 0.249 67 T C 1.895 176.534 174.700 -0.102 0.000 1.050 67 T CA -0.068 62.013 62.100 -0.032 0.000 1.088 67 T CB 0.158 68.996 68.868 -0.051 0.000 0.946 67 T HN -0.047 nan 8.240 nan 0.000 0.480 68 L N -0.286 120.828 121.223 -0.180 0.000 2.465 68 L HA 0.313 4.653 4.340 -0.000 0.000 0.224 68 L C -0.025 176.435 176.870 -0.685 0.000 1.145 68 L CA 0.864 55.429 54.840 -0.458 0.000 0.834 68 L CB -0.340 41.332 42.059 -0.645 0.000 0.944 68 L HN 0.265 nan 8.230 nan 0.000 0.451 69 F N -1.890 117.986 119.950 -0.123 0.000 2.650 69 F HA 0.213 4.740 4.527 -0.000 0.000 0.320 69 F C 1.426 177.205 175.800 -0.035 0.000 1.091 69 F CA -0.884 57.066 58.000 -0.083 0.000 0.962 69 F CB 0.962 39.915 39.000 -0.079 0.000 1.363 69 F HN -0.301 nan 8.300 nan 0.000 0.482 70 E N -0.356 119.966 120.200 0.205 0.000 2.209 70 E HA -0.115 4.235 4.350 -0.000 0.000 0.196 70 E C -0.130 176.535 176.600 0.109 0.000 0.993 70 E CA 1.063 57.531 56.400 0.115 0.000 0.819 70 E CB 0.184 29.941 29.700 0.094 0.000 0.745 70 E HN 0.431 nan 8.360 nan 0.000 0.477 71 T N 0.509 115.147 114.554 0.141 0.000 2.807 71 T HA 0.095 4.445 4.350 -0.000 0.000 0.279 71 T C -1.119 173.655 174.700 0.124 0.000 0.993 71 T CA -0.719 61.458 62.100 0.128 0.000 0.970 71 T CB 1.396 70.359 68.868 0.158 0.000 0.950 71 T HN 0.017 nan 8.240 nan 0.000 0.441 72 D N 3.315 123.763 120.400 0.080 0.000 2.365 72 D HA 0.148 4.788 4.640 -0.000 0.000 0.237 72 D C 1.561 177.842 176.300 -0.033 0.000 1.190 72 D CA -0.744 53.285 54.000 0.049 0.000 0.867 72 D CB 0.730 41.553 40.800 0.038 0.000 1.050 72 D HN 0.263 nan 8.370 nan 0.000 0.491 73 V N 3.009 122.877 119.914 -0.078 0.000 2.407 73 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 73 V C 2.316 178.161 176.094 -0.415 0.000 1.055 73 V CA 1.052 63.185 62.300 -0.279 0.000 1.049 73 V CB -0.946 30.611 31.823 -0.442 0.000 0.662 73 V HN 0.572 nan 8.190 nan 0.000 0.455 74 I N 2.064 122.469 120.570 -0.275 0.000 2.127 74 I HA -0.260 3.910 4.170 -0.000 0.000 0.241 74 I C 3.015 179.155 176.117 0.038 0.000 1.075 74 I CA 2.278 63.543 61.300 -0.058 0.000 1.334 74 I CB -0.449 37.612 38.000 0.102 0.000 1.040 74 I HN 0.559 nan 8.210 nan 0.000 0.405 75 S N 0.842 116.553 115.700 0.019 0.000 2.356 75 S HA -0.135 4.335 4.470 -0.000 0.000 0.223 75 S C 2.291 176.840 174.600 -0.084 0.000 1.032 75 S CA 1.183 59.415 58.200 0.052 0.000 1.005 75 S CB -1.341 61.870 63.200 0.018 0.000 0.867 75 S HN 0.483 nan 8.310 nan 0.000 0.449 76 G N 2.110 110.733 108.800 -0.295 0.000 2.545 76 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.222 76 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.222 76 G C 1.470 175.890 174.900 -0.800 0.000 1.126 76 G CA 1.163 45.858 45.100 -0.675 0.000 0.754 76 G HN 0.531 nan 8.290 nan 0.000 0.583 77 I N -0.487 119.694 120.570 -0.648 0.000 2.133 77 I HA -0.125 4.045 4.170 -0.000 0.000 0.238 77 I C 2.591 178.508 176.117 -0.334 0.000 1.074 77 I CA 1.322 62.335 61.300 -0.478 0.000 1.342 77 I CB -0.620 37.102 38.000 -0.464 0.000 1.053 77 I HN 0.234 nan 8.210 nan 0.000 0.404 78 Y N 0.727 120.971 120.300 -0.094 0.000 2.207 78 Y HA -0.295 4.255 4.550 -0.000 0.000 0.287 78 Y C 2.363 178.240 175.900 -0.038 0.000 1.156 78 Y CA 1.603 59.677 58.100 -0.044 0.000 1.182 78 Y CB -0.661 37.779 38.460 -0.034 0.000 0.979 78 Y HN 0.248 nan 8.280 nan 0.000 0.521 79 D N -0.619 119.826 120.400 0.075 0.000 2.182 79 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 79 D C 1.930 178.249 176.300 0.031 0.000 0.986 79 D CA 1.673 55.697 54.000 0.040 0.000 0.847 79 D CB -0.080 40.725 40.800 0.008 0.000 0.942 79 D HN 0.237 nan 8.370 nan 0.000 0.467 80 T N -0.401 114.157 114.554 0.007 0.000 2.668 80 T HA -0.139 4.211 4.350 -0.000 0.000 0.262 80 T C 1.760 176.488 174.700 0.047 0.000 1.045 80 T CA 1.043 63.173 62.100 0.050 0.000 1.152 80 T CB -0.300 68.618 68.868 0.084 0.000 0.864 80 T HN 0.036 nan 8.240 nan 0.000 0.419 81 Q N 1.226 121.046 119.800 0.033 0.000 2.152 81 Q HA -0.121 4.219 4.340 -0.000 0.000 0.206 81 Q C 2.095 178.126 176.000 0.051 0.000 0.985 81 Q CA 1.713 57.541 55.803 0.042 0.000 0.863 81 Q CB -0.698 28.066 28.738 0.044 0.000 0.904 81 Q HN 0.565 nan 8.270 nan 0.000 0.422 82 N N -0.072 118.664 118.700 0.059 0.000 2.120 82 N HA -0.138 4.602 4.740 -0.000 0.000 0.188 82 N C 1.499 177.035 175.510 0.044 0.000 1.024 82 N CA 1.320 54.403 53.050 0.055 0.000 0.852 82 N CB -0.004 38.521 38.487 0.062 0.000 1.003 82 N HN 0.104 nan 8.380 nan 0.000 0.424 83 R N 0.111 120.637 120.500 0.045 0.000 2.120 83 R HA -0.073 4.267 4.340 -0.000 0.000 0.234 83 R C 2.145 178.467 176.300 0.037 0.000 1.123 83 R CA 1.161 57.285 56.100 0.041 0.000 0.975 83 R CB -0.158 30.170 30.300 0.046 0.000 0.866 83 R HN 0.329 nan 8.270 nan 0.000 0.446 84 K N 0.475 120.898 120.400 0.039 0.000 2.025 84 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 84 K C 2.340 178.958 176.600 0.030 0.000 1.049 84 K CA 1.830 58.138 56.287 0.035 0.000 0.933 84 K CB -0.017 32.505 32.500 0.037 0.000 0.714 84 K HN 0.179 nan 8.250 nan 0.000 0.438 85 Q N -0.164 119.655 119.800 0.031 0.000 2.389 85 Q HA 0.004 4.344 4.340 -0.000 0.000 0.204 85 Q C 1.676 177.691 176.000 0.024 0.000 0.944 85 Q CA 1.378 57.197 55.803 0.027 0.000 0.908 85 Q CB -0.669 28.086 28.738 0.029 0.000 1.002 85 Q HN 0.656 nan 8.270 nan 0.000 0.493 86 Q N 0.034 119.849 119.800 0.026 0.000 2.297 86 Q HA 0.510 4.850 4.340 -0.000 0.000 0.265 86 Q C 1.379 177.392 176.000 0.021 0.000 0.904 86 Q CA 0.288 56.105 55.803 0.022 0.000 0.969 86 Q CB -1.147 27.605 28.738 0.023 0.000 1.115 86 Q HN 1.604 nan 8.270 nan 0.000 0.433 87 G N 0.724 109.537 108.800 0.021 0.000 2.467 87 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.302 87 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.302 87 G C 0.739 175.651 174.900 0.020 0.000 0.930 87 G CA 0.843 45.955 45.100 0.020 0.000 1.008 87 G HN 0.589 nan 8.290 nan 0.000 0.512 88 N N -1.254 117.460 118.700 0.023 0.000 2.511 88 N HA 0.174 4.914 4.740 -0.000 0.000 0.190 88 N C 0.710 176.235 175.510 0.026 0.000 1.037 88 N CA 0.135 53.199 53.050 0.024 0.000 0.895 88 N CB 0.090 38.593 38.487 0.026 0.000 1.149 88 N HN 0.417 nan 8.380 nan 0.000 0.437 89 L N 1.416 122.657 121.223 0.030 0.000 2.264 89 L HA 0.645 4.985 4.340 -0.000 0.000 0.289 89 L C -0.470 176.418 176.870 0.029 0.000 1.044 89 L CA -0.914 53.946 54.840 0.032 0.000 0.807 89 L CB 0.546 42.630 42.059 0.042 0.000 1.192 89 L HN 0.102 nan 8.230 nan 0.000 0.425 90 A N 4.474 127.309 122.820 0.026 0.000 2.425 90 A HA 0.414 4.734 4.320 -0.000 0.000 0.249 90 A C 1.384 178.983 177.584 0.026 0.000 1.084 90 A CA -0.037 52.014 52.037 0.023 0.000 0.781 90 A CB 0.304 19.315 19.000 0.019 0.000 1.019 90 A HN 0.832 nan 8.150 nan 0.000 0.490 91 V N 2.316 122.245 119.914 0.025 0.000 2.230 91 V HA -0.369 3.751 4.120 -0.000 0.000 0.256 91 V C 2.133 178.245 176.094 0.030 0.000 1.064 91 V CA 2.643 64.959 62.300 0.027 0.000 1.050 91 V CB -1.074 30.763 31.823 0.023 0.000 0.666 91 V HN 0.938 nan 8.190 nan 0.000 0.457 92 D N -0.333 120.083 120.400 0.027 0.000 2.116 92 D HA -0.184 4.456 4.640 -0.000 0.000 0.193 92 D C 1.985 178.302 176.300 0.029 0.000 0.998 92 D CA 1.734 55.751 54.000 0.027 0.000 0.836 92 D CB -0.471 40.343 40.800 0.022 0.000 0.951 92 D HN 0.536 nan 8.370 nan 0.000 0.449 93 D N 0.237 120.653 120.400 0.026 0.000 2.104 93 D HA -0.122 4.518 4.640 -0.000 0.000 0.194 93 D C 2.025 178.349 176.300 0.040 0.000 0.994 93 D CA 1.289 55.306 54.000 0.027 0.000 0.830 93 D CB -0.390 40.424 40.800 0.023 0.000 0.959 93 D HN 0.157 nan 8.370 nan 0.000 0.452 94 A N 1.396 124.243 122.820 0.046 0.000 1.892 94 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 94 A C 2.383 180.006 177.584 0.065 0.000 1.188 94 A CA 2.839 54.912 52.037 0.060 0.000 0.631 94 A CB -0.958 18.074 19.000 0.053 0.000 0.822 94 A HN 0.257 nan 8.150 nan 0.000 0.447 95 A N -0.373 122.479 122.820 0.054 0.000 1.903 95 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 95 A C 2.219 179.840 177.584 0.062 0.000 1.191 95 A CA 1.842 53.913 52.037 0.058 0.000 0.638 95 A CB -0.685 18.346 19.000 0.052 0.000 0.823 95 A HN 0.525 nan 8.150 nan 0.000 0.451 96 L N -0.526 120.727 121.223 0.049 0.000 2.044 96 L HA -0.135 4.205 4.340 -0.000 0.000 0.205 96 L C 2.557 179.458 176.870 0.052 0.000 1.075 96 L CA 1.030 55.894 54.840 0.040 0.000 0.747 96 L CB -0.620 41.448 42.059 0.015 0.000 0.903 96 L HN 0.375 nan 8.230 nan 0.000 0.435 97 I N -0.090 120.513 120.570 0.056 0.000 2.118 97 I HA -0.317 3.853 4.170 -0.000 0.000 0.241 97 I C 2.573 178.782 176.117 0.153 0.000 1.070 97 I CA 1.914 63.257 61.300 0.071 0.000 1.327 97 I CB -1.171 36.901 38.000 0.121 0.000 1.034 97 I HN 0.326 nan 8.210 nan 0.000 0.405 98 T N 1.302 115.963 114.554 0.178 0.000 2.635 98 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 98 T C 2.077 176.871 174.700 0.157 0.000 1.040 98 T CA 1.786 64.000 62.100 0.190 0.000 1.156 98 T CB -0.455 68.479 68.868 0.109 0.000 0.863 98 T HN 0.530 nan 8.240 nan 0.000 0.430 99 A N 0.936 123.825 122.820 0.114 0.000 1.978 99 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 99 A C 2.053 179.701 177.584 0.107 0.000 1.170 99 A CA 2.229 54.325 52.037 0.097 0.000 0.636 99 A CB -0.831 18.216 19.000 0.078 0.000 0.810 99 A HN 0.665 nan 8.150 nan 0.000 0.448 100 H N -2.057 117.001 119.070 -0.021 0.000 2.363 100 H HA -0.074 4.482 4.556 -0.000 0.000 0.301 100 H C 1.710 176.999 175.328 -0.065 0.000 1.074 100 H CA 1.848 57.842 56.048 -0.091 0.000 1.354 100 H CB -0.430 29.202 29.762 -0.217 0.000 1.397 100 H HN 0.581 nan 8.280 nan 0.000 0.516 101 Y N -0.099 120.124 120.300 -0.128 0.000 2.163 101 Y HA -0.246 4.304 4.550 -0.000 0.000 0.288 101 Y C 2.815 178.669 175.900 -0.077 0.000 1.136 101 Y CA 1.108 59.091 58.100 -0.195 0.000 1.147 101 Y CB -0.024 38.383 38.460 -0.088 0.000 0.987 101 Y HN 0.265 nan 8.280 nan 0.000 0.509 102 Q N 0.288 120.204 119.800 0.193 0.000 2.096 102 Q HA -0.235 4.105 4.340 -0.000 0.000 0.208 102 Q C 2.472 178.552 176.000 0.132 0.000 0.993 102 Q CA 2.120 58.031 55.803 0.181 0.000 0.862 102 Q CB -0.754 28.039 28.738 0.091 0.000 0.915 102 Q HN 0.314 nan 8.270 nan 0.000 0.416 103 S N -0.730 114.992 115.700 0.037 0.000 2.399 103 S HA -0.117 4.353 4.470 -0.000 0.000 0.231 103 S C 1.833 176.423 174.600 -0.017 0.000 1.022 103 S CA 1.046 59.254 58.200 0.014 0.000 0.983 103 S CB -0.134 63.080 63.200 0.023 0.000 0.803 103 S HN 0.419 nan 8.310 nan 0.000 0.480 104 R N -1.056 119.367 120.500 -0.127 0.000 2.193 104 R HA 0.092 4.432 4.340 -0.000 0.000 0.213 104 R C 1.719 178.003 176.300 -0.026 0.000 1.055 104 R CA 0.894 56.916 56.100 -0.129 0.000 0.995 104 R CB -0.308 29.834 30.300 -0.263 0.000 0.893 104 R HN 0.488 nan 8.270 nan 0.000 0.459 105 F N 0.130 120.025 119.950 -0.091 0.000 2.186 105 F HA -0.222 4.305 4.527 -0.000 0.000 0.299 105 F C 2.862 178.805 175.800 0.240 0.000 1.090 105 F CA 1.835 59.755 58.000 -0.133 0.000 1.307 105 F CB -0.164 38.625 39.000 -0.353 0.000 1.019 105 F HN 0.086 nan 8.300 nan 0.000 0.489 106 T N -2.933 111.817 114.554 0.327 0.000 2.942 106 T HA -0.119 4.231 4.350 -0.000 0.000 0.265 106 T C 1.927 176.770 174.700 0.238 0.000 1.062 106 T CA 1.590 63.868 62.100 0.297 0.000 1.139 106 T CB -0.724 68.227 68.868 0.138 0.000 0.883 106 T HN 0.170 nan 8.240 nan 0.000 0.468 107 T N 3.389 118.017 114.554 0.123 0.000 2.620 107 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 107 T C -0.328 174.276 174.700 -0.160 0.000 1.044 107 T CA 2.013 64.110 62.100 -0.004 0.000 1.161 107 T CB -1.572 67.296 68.868 0.001 0.000 0.862 107 T HN 0.518 nan 8.240 nan 0.000 0.438 108 P HA -0.088 nan 4.420 nan 0.000 0.218 108 P C 0.864 178.045 177.300 -0.198 0.000 1.149 108 P CA 1.268 64.046 63.100 -0.536 0.000 0.817 108 P CB -0.205 31.042 31.700 -0.756 0.000 0.785 109 Y N 0.061 120.363 120.300 0.004 0.000 2.263 109 Y HA -0.057 4.493 4.550 -0.000 0.000 0.292 109 Y C 2.686 178.572 175.900 -0.024 0.000 1.130 109 Y CA 1.017 59.128 58.100 0.020 0.000 1.179 109 Y CB -1.146 37.342 38.460 0.047 0.000 0.998 109 Y HN -0.200 nan 8.280 nan 0.000 0.532 110 L N -0.748 120.549 121.223 0.124 0.000 2.093 110 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 110 L C 2.112 179.023 176.870 0.068 0.000 1.085 110 L CA 1.023 55.901 54.840 0.063 0.000 0.755 110 L CB -0.526 41.555 42.059 0.038 0.000 0.904 110 L HN 0.255 nan 8.230 nan 0.000 0.435 111 I N -0.486 120.106 120.570 0.036 0.000 2.202 111 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 111 I C 2.572 178.711 176.117 0.037 0.000 1.091 111 I CA 1.015 62.341 61.300 0.044 0.000 1.368 111 I CB -0.366 37.657 38.000 0.039 0.000 1.058 111 I HN 0.239 nan 8.210 nan 0.000 0.410 112 L N 0.908 122.118 121.223 -0.022 0.000 1.971 112 L HA -0.302 4.038 4.340 -0.000 0.000 0.215 112 L C 2.723 179.560 176.870 -0.055 0.000 1.072 112 L CA 2.082 56.846 54.840 -0.126 0.000 0.758 112 L CB -1.300 40.556 42.059 -0.339 0.000 0.889 112 L HN 0.293 nan 8.230 nan 0.000 0.433 113 H N -0.779 118.226 119.070 -0.109 0.000 2.353 113 H HA -0.200 4.356 4.556 -0.000 0.000 0.298 113 H C 1.731 177.020 175.328 -0.065 0.000 1.103 113 H CA 2.177 58.163 56.048 -0.103 0.000 1.293 113 H CB 0.072 29.771 29.762 -0.106 0.000 1.372 113 H HN 0.429 nan 8.280 nan 0.000 0.501 114 D N -0.970 119.471 120.400 0.067 0.000 2.178 114 D HA -0.120 4.519 4.640 -0.000 0.000 0.202 114 D C 2.164 178.446 176.300 -0.032 0.000 0.974 114 D CA 1.199 55.212 54.000 0.023 0.000 0.841 114 D CB -0.350 40.490 40.800 0.066 0.000 0.953 114 D HN 0.577 nan 8.370 nan 0.000 0.478 115 H N -0.645 118.360 119.070 -0.109 0.000 2.436 115 H HA -0.005 4.551 4.556 -0.000 0.000 0.294 115 H C 1.758 176.965 175.328 -0.202 0.000 1.048 115 H CA 2.095 58.075 56.048 -0.113 0.000 1.353 115 H CB 0.196 29.924 29.762 -0.057 0.000 1.414 115 H HN 0.093 nan 8.280 nan 0.000 0.536 116 T N -2.045 112.353 114.554 -0.260 0.000 3.054 116 T HA -0.106 4.244 4.350 -0.000 0.000 0.259 116 T C 2.311 176.442 174.700 -0.948 0.000 1.092 116 T CA 0.478 62.279 62.100 -0.499 0.000 1.121 116 T CB -1.090 67.609 68.868 -0.283 0.000 0.912 116 T HN 0.643 nan 8.240 nan 0.000 0.489 117 C N 2.921 121.819 119.300 -0.670 0.000 2.419 117 C HA -0.023 4.437 4.460 -0.000 0.000 0.281 117 C C 2.691 177.386 174.990 -0.491 0.000 1.336 117 C CA 0.823 59.483 59.018 -0.596 0.000 1.770 117 C CB -1.954 25.520 27.740 -0.443 0.000 1.929 117 C HN 0.653 nan 8.230 nan 0.000 0.509 118 T N -1.208 113.096 114.554 -0.417 0.000 3.129 118 T HA 0.284 4.634 4.350 -0.000 0.000 0.251 118 T C 1.170 175.693 174.700 -0.296 0.000 1.117 118 T CA 0.422 62.362 62.100 -0.268 0.000 1.034 118 T CB -0.448 68.306 68.868 -0.188 0.000 0.968 118 T HN 0.624 nan 8.240 nan 0.000 0.526 119 L N -1.076 119.839 121.223 -0.513 0.000 2.640 119 L HA 0.433 4.773 4.340 -0.000 0.000 0.230 119 L C 1.458 178.181 176.870 -0.245 0.000 1.123 119 L CA 0.013 54.622 54.840 -0.386 0.000 0.900 119 L CB -0.298 41.507 42.059 -0.423 0.000 1.146 119 L HN 0.211 nan 8.230 nan 0.000 0.484 120 F N 0.815 120.749 119.950 -0.027 0.000 2.512 120 F HA 0.244 4.771 4.527 -0.000 0.000 0.296 120 F C 1.679 177.487 175.800 0.014 0.000 1.110 120 F CA 0.326 58.329 58.000 0.004 0.000 1.446 120 F CB -0.078 38.931 39.000 0.014 0.000 1.092 120 F HN 0.162 nan 8.300 nan 0.000 0.554 121 G N 0.285 109.174 108.800 0.149 0.000 2.781 121 G HA2 0.079 4.039 3.960 -0.000 0.000 0.683 121 G HA3 0.079 4.039 3.960 -0.000 0.000 0.683 121 G C 0.030 174.995 174.900 0.109 0.000 1.390 121 G CA -0.849 44.312 45.100 0.101 0.000 0.850 121 G HN 0.570 nan 8.290 nan 0.000 0.557 122 G N -1.331 107.514 108.800 0.075 0.000 2.736 122 G HA2 0.621 4.581 3.960 -0.000 0.000 0.229 122 G HA3 0.621 4.581 3.960 -0.000 0.000 0.229 122 G C 0.522 175.459 174.900 0.061 0.000 1.380 122 G CA 0.449 45.589 45.100 0.067 0.000 1.040 122 G HN 1.796 nan 8.290 nan 0.000 0.568 123 N N -0.789 117.942 118.700 0.050 0.000 2.771 123 N HA -0.176 4.564 4.740 -0.000 0.000 0.249 123 N C 0.165 175.704 175.510 0.049 0.000 1.069 123 N CA 0.898 53.975 53.050 0.045 0.000 0.688 123 N CB -1.155 37.357 38.487 0.043 0.000 0.928 123 N HN 0.620 nan 8.380 nan 0.000 0.551 124 S N 0.325 116.056 115.700 0.051 0.000 2.533 124 S HA 0.483 4.953 4.470 -0.000 0.000 0.282 124 S C -0.052 174.577 174.600 0.048 0.000 1.304 124 S CA -0.066 58.165 58.200 0.052 0.000 1.063 124 S CB 0.704 63.936 63.200 0.053 0.000 0.881 124 S HN 0.374 nan 8.310 nan 0.000 0.493 125 L N 3.371 124.624 121.223 0.051 0.000 2.892 125 L HA 0.447 4.787 4.340 -0.000 0.000 0.269 125 L C -1.538 175.366 176.870 0.056 0.000 1.058 125 L CA -0.212 54.657 54.840 0.049 0.000 0.923 125 L CB 1.703 43.787 42.059 0.042 0.000 1.518 125 L HN 0.731 nan 8.230 nan 0.000 0.402 126 Q N 1.146 120.979 119.800 0.056 0.000 2.456 126 Q HA 0.435 4.775 4.340 -0.000 0.000 0.234 126 Q C 0.244 176.272 176.000 0.047 0.000 1.061 126 Q CA 0.032 55.870 55.803 0.060 0.000 0.896 126 Q CB 0.957 29.737 28.738 0.069 0.000 1.233 126 Q HN 0.355 nan 8.270 nan 0.000 0.506 127 R N 1.211 121.736 120.500 0.042 0.000 2.297 127 R HA 0.077 4.417 4.340 -0.000 0.000 0.197 127 R C 1.282 177.601 176.300 0.031 0.000 0.943 127 R CA 0.600 56.721 56.100 0.035 0.000 1.038 127 R CB 0.305 30.626 30.300 0.034 0.000 0.957 127 R HN 0.957 nan 8.270 nan 0.000 0.484 128 G N 0.972 109.791 108.800 0.032 0.000 2.480 128 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.246 128 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.246 128 G C 0.612 175.523 174.900 0.018 0.000 1.073 128 G CA 1.077 46.193 45.100 0.025 0.000 0.643 128 G HN 0.489 nan 8.290 nan 0.000 0.525 129 T N 0.198 114.765 114.554 0.020 0.000 2.802 129 T HA 0.487 4.837 4.350 -0.000 0.000 0.305 129 T C 0.288 174.997 174.700 0.015 0.000 1.053 129 T CA -0.038 62.072 62.100 0.017 0.000 1.058 129 T CB 0.961 69.841 68.868 0.021 0.000 0.988 129 T HN 0.416 nan 8.240 nan 0.000 0.539 130 Q N 2.538 122.346 119.800 0.013 0.000 2.271 130 Q HA 0.193 4.533 4.340 -0.000 0.000 0.273 130 Q C -1.914 174.097 176.000 0.018 0.000 1.051 130 Q CA -1.150 54.660 55.803 0.011 0.000 0.901 130 Q CB 0.315 29.058 28.738 0.009 0.000 1.174 130 Q HN 0.583 nan 8.270 nan 0.000 0.385 131 P HA 0.099 nan 4.420 nan 0.000 0.277 131 P C -0.057 177.261 177.300 0.031 0.000 1.240 131 P CA -0.361 62.756 63.100 0.028 0.000 0.798 131 P CB 1.000 32.718 31.700 0.029 0.000 0.979 132 D N -0.034 120.390 120.400 0.039 0.000 2.144 132 D HA -0.076 4.564 4.640 -0.000 0.000 0.199 132 D C 0.656 176.980 176.300 0.040 0.000 0.984 132 D CA 1.549 55.575 54.000 0.043 0.000 0.834 132 D CB 0.107 40.941 40.800 0.057 0.000 0.955 132 D HN 0.159 nan 8.370 nan 0.000 0.465 133 L N -0.639 120.608 121.223 0.041 0.000 2.393 133 L HA 0.424 4.764 4.340 -0.000 0.000 0.260 133 L C -1.192 175.701 176.870 0.038 0.000 1.002 133 L CA -0.296 54.568 54.840 0.038 0.000 0.818 133 L CB 2.579 44.666 42.059 0.046 0.000 1.369 133 L HN -0.333 nan 8.230 nan 0.000 0.412 134 T N 4.324 118.897 114.554 0.031 0.000 2.921 134 T HA 0.668 5.018 4.350 -0.000 0.000 0.297 134 T C -1.165 173.548 174.700 0.022 0.000 1.013 134 T CA -0.314 61.800 62.100 0.024 0.000 0.990 134 T CB 1.128 70.004 68.868 0.013 0.000 1.023 134 T HN 0.508 nan 8.240 nan 0.000 0.447 135 L N 2.262 123.492 121.223 0.010 0.000 2.319 135 L HA 0.771 5.111 4.340 -0.000 0.000 0.281 135 L C -0.485 176.322 176.870 -0.106 0.000 1.005 135 L CA -1.240 53.569 54.840 -0.052 0.000 0.828 135 L CB 1.378 43.401 42.059 -0.061 0.000 1.227 135 L HN 0.279 nan 8.230 nan 0.000 0.415 136 V N 3.157 123.031 119.914 -0.066 0.000 2.350 136 V HA 0.392 4.512 4.120 -0.000 0.000 0.276 136 V C -0.229 175.817 176.094 -0.079 0.000 1.028 136 V CA -0.149 62.164 62.300 0.021 0.000 0.860 136 V CB 0.722 32.651 31.823 0.177 0.000 0.990 136 V HN 0.408 nan 8.190 nan 0.000 0.453 137 F N 2.220 122.145 119.950 -0.042 0.000 2.404 137 F HA 0.348 4.875 4.527 -0.000 0.000 0.339 137 F C 0.801 176.696 175.800 0.159 0.000 1.105 137 F CA -0.516 57.475 58.000 -0.014 0.000 1.087 137 F CB 1.106 39.945 39.000 -0.268 0.000 1.143 137 F HN 0.412 nan 8.300 nan 0.000 0.491 138 D N 5.362 125.978 120.400 0.359 0.000 2.422 138 D HA 0.225 4.865 4.640 -0.000 0.000 0.227 138 D C -0.153 176.453 176.300 0.510 0.000 1.190 138 D CA 0.246 54.477 54.000 0.384 0.000 0.905 138 D CB 0.080 41.058 40.800 0.298 0.000 1.034 138 D HN 0.586 nan 8.370 nan 0.000 0.507 139 R N 1.547 122.324 120.500 0.463 0.000 0.913 139 R HA -0.160 4.180 4.340 -0.000 0.000 0.433 139 R C -0.559 175.985 176.300 0.405 0.000 1.364 139 R CA -0.091 56.233 56.100 0.374 0.000 1.039 139 R CB -0.587 29.854 30.300 0.235 0.000 3.164 139 R HN 0.642 nan 8.270 nan 0.000 0.522 140 H N 4.089 123.230 119.070 0.119 0.000 2.479 140 H HA 0.224 4.780 4.556 -0.000 0.000 0.335 140 H C -1.753 173.421 175.328 -0.257 0.000 1.142 140 H CA -2.050 53.947 56.048 -0.084 0.000 1.234 140 H CB 1.904 31.512 29.762 -0.256 0.000 1.503 140 H HN 0.215 nan 8.280 nan 0.000 0.510 141 P HA -0.213 nan 4.420 nan 0.000 0.218 141 P C 1.606 178.775 177.300 -0.218 0.000 1.147 141 P CA 0.850 63.682 63.100 -0.447 0.000 0.827 141 P CB 0.185 31.580 31.700 -0.508 0.000 0.778 142 V N -0.072 119.847 119.914 0.009 0.000 2.380 142 V HA -0.318 3.802 4.120 -0.000 0.000 0.251 142 V C 2.112 178.205 176.094 -0.001 0.000 1.063 142 V CA 2.441 64.770 62.300 0.049 0.000 1.055 142 V CB -1.290 30.587 31.823 0.090 0.000 0.657 142 V HN 0.130 nan 8.190 nan 0.000 0.455 143 A N -0.036 122.805 122.820 0.036 0.000 1.933 143 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 143 A C 2.395 180.077 177.584 0.163 0.000 1.175 143 A CA 2.500 54.646 52.037 0.182 0.000 0.628 143 A CB -0.636 18.521 19.000 0.261 0.000 0.814 143 A HN 0.868 nan 8.150 nan 0.000 0.444 144 S N -1.765 113.910 115.700 -0.041 0.000 2.511 144 S HA -0.001 4.469 4.470 -0.000 0.000 0.214 144 S C 1.511 176.107 174.600 -0.007 0.000 0.997 144 S CA 0.937 59.099 58.200 -0.065 0.000 0.908 144 S CB -0.321 62.834 63.200 -0.075 0.000 0.803 144 S HN 0.691 nan 8.310 nan 0.000 0.504 145 T N -0.956 113.588 114.554 -0.018 0.000 3.023 145 T HA 0.301 4.651 4.350 -0.000 0.000 0.249 145 T C 1.419 176.117 174.700 -0.005 0.000 1.050 145 T CA 0.596 62.690 62.100 -0.011 0.000 1.088 145 T CB -0.015 68.831 68.868 -0.037 0.000 0.946 145 T HN 0.251 nan 8.240 nan 0.000 0.480 146 V N -0.471 119.434 119.914 -0.015 0.000 3.102 146 V HA 0.185 4.304 4.120 -0.000 0.000 0.225 146 V C 2.684 178.736 176.094 -0.070 0.000 1.301 146 V CA -0.027 62.253 62.300 -0.033 0.000 1.308 146 V CB -0.566 31.221 31.823 -0.061 0.000 1.129 146 V HN 0.445 nan 8.190 nan 0.000 0.502 147 C N 0.372 119.613 119.300 -0.099 0.000 2.508 147 C HA -0.024 4.436 4.460 -0.000 0.000 0.280 147 C C 2.622 177.522 174.990 -0.149 0.000 1.262 147 C CA 1.198 60.073 59.018 -0.238 0.000 1.706 147 C CB -0.891 26.585 27.740 -0.440 0.000 2.078 147 C HN 0.545 nan 8.230 nan 0.000 0.480 148 F N 1.186 121.078 119.950 -0.096 0.000 2.134 148 F HA -0.025 4.501 4.527 -0.000 0.000 0.299 148 F C -0.178 175.576 175.800 -0.077 0.000 1.097 148 F CA 1.672 59.621 58.000 -0.084 0.000 1.264 148 F CB -2.190 36.712 39.000 -0.163 0.000 1.001 148 F HN 0.192 nan 8.300 nan 0.000 0.479 149 P HA -0.242 nan 4.420 nan 0.000 0.214 149 P C 1.563 178.893 177.300 0.051 0.000 1.163 149 P CA 2.476 65.614 63.100 0.063 0.000 0.889 149 P CB -0.231 31.495 31.700 0.043 0.000 0.790 150 A N -0.413 122.406 122.820 -0.001 0.000 1.940 150 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 150 A C 2.300 179.891 177.584 0.012 0.000 1.176 150 A CA 2.173 54.207 52.037 -0.006 0.000 0.631 150 A CB -1.598 17.332 19.000 -0.117 0.000 0.814 150 A HN 0.207 nan 8.150 nan 0.000 0.446 151 A N -0.315 122.467 122.820 -0.064 0.000 1.873 151 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 151 A C 2.223 179.790 177.584 -0.028 0.000 1.186 151 A CA 1.564 53.549 52.037 -0.086 0.000 0.616 151 A CB -0.457 18.444 19.000 -0.165 0.000 0.823 151 A HN 0.505 nan 8.150 nan 0.000 0.442 152 R N -2.150 118.360 120.500 0.018 0.000 2.120 152 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 152 R C 2.073 178.409 176.300 0.060 0.000 1.123 152 R CA 1.633 57.755 56.100 0.038 0.000 0.975 152 R CB -0.428 29.904 30.300 0.054 0.000 0.866 152 R HN 0.746 nan 8.270 nan 0.000 0.446 153 Y N 1.053 121.335 120.300 -0.029 0.000 2.184 153 Y HA -0.109 4.441 4.550 -0.000 0.000 0.290 153 Y C 1.645 177.528 175.900 -0.028 0.000 1.129 153 Y CA 1.337 59.421 58.100 -0.027 0.000 1.144 153 Y CB -0.296 38.137 38.460 -0.044 0.000 0.995 153 Y HN -0.077 nan 8.280 nan 0.000 0.513 154 L N -0.091 120.960 121.223 -0.287 0.000 2.131 154 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 154 L C 2.130 178.853 176.870 -0.245 0.000 1.092 154 L CA 1.028 55.656 54.840 -0.354 0.000 0.759 154 L CB -0.588 41.370 42.059 -0.169 0.000 0.903 154 L HN 0.260 nan 8.230 nan 0.000 0.435 155 L N -0.080 121.053 121.223 -0.150 0.000 2.599 155 L HA 0.096 4.436 4.340 -0.000 0.000 0.230 155 L C 1.520 178.340 176.870 -0.084 0.000 1.141 155 L CA 0.503 55.287 54.840 -0.094 0.000 0.877 155 L CB -0.500 41.530 42.059 -0.048 0.000 1.009 155 L HN 0.511 nan 8.230 nan 0.000 0.447 156 G N -0.085 108.639 108.800 -0.127 0.000 2.155 156 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.257 156 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.257 156 G C 0.461 175.353 174.900 -0.013 0.000 0.983 156 G CA 0.489 45.541 45.100 -0.080 0.000 0.676 156 G HN 0.362 nan 8.290 nan 0.000 0.528 157 D N -0.518 119.883 120.400 0.003 0.000 2.340 157 D HA 0.272 4.912 4.640 -0.000 0.000 0.220 157 D C 1.076 177.412 176.300 0.059 0.000 1.039 157 D CA 0.781 54.799 54.000 0.030 0.000 0.866 157 D CB 0.225 41.040 40.800 0.026 0.000 0.913 157 D HN 0.570 nan 8.370 nan 0.000 0.523 158 M N -0.043 119.611 119.600 0.089 0.000 2.449 158 M HA 0.085 4.565 4.480 -0.000 0.000 0.291 158 M C -1.116 175.309 176.300 0.209 0.000 1.148 158 M CA -0.411 54.965 55.300 0.126 0.000 0.925 158 M CB 2.045 34.721 32.600 0.125 0.000 1.767 158 M HN -0.133 nan 8.290 nan 0.000 0.503 159 S N 2.516 118.310 115.700 0.156 0.000 2.632 159 S HA 0.289 4.759 4.470 -0.000 0.000 0.267 159 S C 0.786 175.434 174.600 0.079 0.000 1.276 159 S CA -0.532 57.767 58.200 0.164 0.000 0.998 159 S CB 1.226 64.478 63.200 0.088 0.000 0.953 159 S HN 0.877 nan 8.310 nan 0.000 0.547 160 M N 1.786 121.382 119.600 -0.007 0.000 2.202 160 M HA -0.044 4.436 4.480 -0.000 0.000 0.262 160 M C 2.060 178.270 176.300 -0.149 0.000 1.063 160 M CA 1.318 56.447 55.300 -0.286 0.000 1.097 160 M CB -1.733 30.756 32.600 -0.185 0.000 1.382 160 M HN 0.909 nan 8.290 nan 0.000 0.413 161 C N -0.075 119.191 119.300 -0.056 0.000 2.473 161 C HA 0.039 4.499 4.460 -0.000 0.000 0.279 161 C C 2.796 177.776 174.990 -0.016 0.000 1.250 161 C CA 1.444 60.446 59.018 -0.027 0.000 1.713 161 C CB -1.588 26.153 27.740 0.001 0.000 2.066 161 C HN 0.668 nan 8.230 nan 0.000 0.474 162 A N 0.240 123.061 122.820 0.002 0.000 1.986 162 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 162 A C 2.080 179.668 177.584 0.006 0.000 1.171 162 A CA 2.065 54.112 52.037 0.017 0.000 0.640 162 A CB -0.809 18.215 19.000 0.040 0.000 0.811 162 A HN 0.726 nan 8.150 nan 0.000 0.451 163 L N -0.943 120.264 121.223 -0.028 0.000 2.005 163 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 163 L C 2.334 179.199 176.870 -0.008 0.000 1.072 163 L CA 2.108 56.928 54.840 -0.035 0.000 0.744 163 L CB -0.588 41.378 42.059 -0.155 0.000 0.895 163 L HN 0.309 nan 8.230 nan 0.000 0.433 164 M N -0.067 119.517 119.600 -0.027 0.000 2.108 164 M HA -0.237 4.243 4.480 -0.000 0.000 0.257 164 M C 2.410 178.696 176.300 -0.022 0.000 1.071 164 M CA 1.950 57.226 55.300 -0.040 0.000 1.093 164 M CB -1.737 30.827 32.600 -0.059 0.000 1.345 164 M HN 0.516 nan 8.290 nan 0.000 0.403 165 A N 0.361 123.178 122.820 -0.006 0.000 1.940 165 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 165 A C 2.167 179.756 177.584 0.009 0.000 1.176 165 A CA 1.853 53.894 52.037 0.006 0.000 0.631 165 A CB -0.442 18.568 19.000 0.015 0.000 0.814 165 A HN 0.591 nan 8.150 nan 0.000 0.446 166 M N -1.282 118.325 119.600 0.011 0.000 2.429 166 M HA 0.034 4.514 4.480 -0.000 0.000 0.265 166 M C 2.008 178.309 176.300 0.002 0.000 1.120 166 M CA 0.916 56.224 55.300 0.014 0.000 1.173 166 M CB -0.891 31.723 32.600 0.024 0.000 1.343 166 M HN 0.107 nan 8.290 nan 0.000 0.464 167 V N 1.908 121.822 119.914 0.001 0.000 2.380 167 V HA -0.254 3.866 4.120 -0.000 0.000 0.251 167 V C 2.887 178.963 176.094 -0.031 0.000 1.063 167 V CA 2.089 64.382 62.300 -0.011 0.000 1.055 167 V CB -1.350 30.468 31.823 -0.007 0.000 0.657 167 V HN 0.547 nan 8.190 nan 0.000 0.455 168 A N 0.450 123.252 122.820 -0.029 0.000 2.019 168 A HA -0.180 4.139 4.320 -0.000 0.000 0.219 168 A C 2.270 179.841 177.584 -0.021 0.000 1.164 168 A CA 2.054 54.075 52.037 -0.026 0.000 0.644 168 A CB -0.700 18.292 19.000 -0.014 0.000 0.805 168 A HN 0.654 nan 8.150 nan 0.000 0.449 169 T N -2.460 112.083 114.554 -0.019 0.000 3.188 169 T HA 0.330 4.680 4.350 -0.000 0.000 0.250 169 T C 0.441 175.112 174.700 -0.047 0.000 1.077 169 T CA -0.311 61.776 62.100 -0.022 0.000 0.967 169 T CB -0.435 68.429 68.868 -0.006 0.000 1.006 169 T HN 0.251 nan 8.240 nan 0.000 0.552 170 L N 3.858 125.048 121.223 -0.056 0.000 2.433 170 L HA 0.307 4.647 4.340 -0.000 0.000 0.275 170 L C -2.077 174.729 176.870 -0.106 0.000 1.128 170 L CA -1.838 52.948 54.840 -0.089 0.000 0.875 170 L CB 0.875 42.898 42.059 -0.061 0.000 1.171 170 L HN 0.126 nan 8.230 nan 0.000 0.463 171 P HA 0.153 nan 4.420 nan 0.000 0.276 171 P C -0.783 176.452 177.300 -0.108 0.000 1.244 171 P CA -0.589 62.413 63.100 -0.164 0.000 0.801 171 P CB 0.730 32.244 31.700 -0.309 0.000 1.006 172 R N 1.179 121.675 120.500 -0.008 0.000 2.537 172 R HA 0.065 4.405 4.340 -0.000 0.000 0.280 172 R C 0.333 176.716 176.300 0.137 0.000 1.058 172 R CA 0.156 56.283 56.100 0.046 0.000 1.057 172 R CB 0.169 30.499 30.300 0.050 0.000 0.973 172 R HN 0.503 nan 8.270 nan 0.000 0.438 173 E N 4.848 125.131 120.200 0.138 0.000 2.175 173 E HA 0.294 4.644 4.350 -0.000 0.000 0.278 173 E C -2.328 174.367 176.600 0.159 0.000 0.969 173 E CA -2.170 54.367 56.400 0.229 0.000 0.796 173 E CB 1.271 31.078 29.700 0.178 0.000 1.104 173 E HN 0.246 nan 8.360 nan 0.000 0.395 174 P HA 0.017 nan 4.420 nan 0.000 0.282 174 P C -1.047 176.319 177.300 0.110 0.000 1.286 174 P CA -0.214 62.966 63.100 0.133 0.000 0.777 174 P CB 0.222 32.025 31.700 0.171 0.000 1.184 175 Q N -0.290 119.565 119.800 0.091 0.000 2.337 175 Q HA 0.398 4.738 4.340 -0.000 0.000 0.270 175 Q C 0.675 176.716 176.000 0.068 0.000 1.002 175 Q CA 0.003 55.848 55.803 0.070 0.000 0.888 175 Q CB -0.318 28.457 28.738 0.061 0.000 1.222 175 Q HN 0.788 nan 8.270 nan 0.000 0.400 176 G N 1.674 110.506 108.800 0.053 0.000 2.201 176 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.212 176 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.212 176 G C 0.419 175.347 174.900 0.046 0.000 0.994 176 G CA -0.526 44.602 45.100 0.046 0.000 0.644 176 G HN 1.063 nan 8.290 nan 0.000 0.508 177 G N 0.464 109.297 108.800 0.054 0.000 2.225 177 G HA2 0.358 4.318 3.960 -0.000 0.000 0.245 177 G HA3 0.358 4.318 3.960 -0.000 0.000 0.245 177 G C -0.148 174.827 174.900 0.124 0.000 1.249 177 G CA 0.232 45.396 45.100 0.107 0.000 0.919 177 G HN 0.370 nan 8.290 nan 0.000 0.486 178 N N 0.936 119.774 118.700 0.230 0.000 2.407 178 N HA 0.377 5.117 4.740 -0.000 0.000 0.277 178 N C -0.638 175.067 175.510 0.326 0.000 0.995 178 N CA -0.435 52.783 53.050 0.279 0.000 0.903 178 N CB 2.475 41.161 38.487 0.333 0.000 1.218 178 N HN 0.621 nan 8.380 nan 0.000 0.487 179 I N 0.169 120.864 120.570 0.209 0.000 2.474 179 I HA 0.494 4.664 4.170 -0.000 0.000 0.294 179 I C -1.189 175.091 176.117 0.272 0.000 1.005 179 I CA -0.636 60.794 61.300 0.217 0.000 1.113 179 I CB 1.681 39.691 38.000 0.016 0.000 1.289 179 I HN 0.070 nan 8.210 nan 0.000 0.436 180 V N 7.809 127.898 119.914 0.291 0.000 2.304 180 V HA 0.282 4.402 4.120 -0.000 0.000 0.278 180 V C -0.151 176.057 176.094 0.190 0.000 1.018 180 V CA -0.613 61.859 62.300 0.285 0.000 0.814 180 V CB 1.371 33.329 31.823 0.224 0.000 1.021 180 V HN 0.603 nan 8.190 nan 0.000 0.440 181 V N 5.290 125.302 119.914 0.163 0.000 2.387 181 V HA 0.174 4.294 4.120 -0.000 0.000 0.260 181 V C 1.009 177.134 176.094 0.052 0.000 1.054 181 V CA -0.257 62.105 62.300 0.104 0.000 0.967 181 V CB 0.885 32.787 31.823 0.131 0.000 1.036 181 V HN 0.981 nan 8.190 nan 0.000 0.481 182 T N 2.353 116.903 114.554 -0.007 0.000 2.919 182 T HA 0.502 4.852 4.350 -0.000 0.000 0.302 182 T C 0.204 174.844 174.700 -0.100 0.000 1.031 182 T CA -0.296 61.785 62.100 -0.032 0.000 1.127 182 T CB 1.128 69.972 68.868 -0.041 0.000 0.952 182 T HN 0.809 nan 8.240 nan 0.000 0.540 183 T N 0.361 114.878 114.554 -0.062 0.000 2.887 183 T HA 0.754 5.104 4.350 -0.000 0.000 0.292 183 T C -1.166 173.486 174.700 -0.080 0.000 1.087 183 T CA -1.061 60.985 62.100 -0.089 0.000 1.009 183 T CB 1.783 70.664 68.868 0.022 0.000 1.203 183 T HN 0.743 nan 8.240 nan 0.000 0.518 184 L N 2.003 123.172 121.223 -0.091 0.000 2.549 184 L HA 0.503 4.843 4.340 -0.000 0.000 0.259 184 L C -0.799 176.080 176.870 0.015 0.000 0.934 184 L CA -0.626 54.182 54.840 -0.052 0.000 0.865 184 L CB 1.840 43.824 42.059 -0.125 0.000 1.352 184 L HN 1.101 nan 8.230 nan 0.000 0.410 185 N N 2.373 121.102 118.700 0.048 0.000 2.353 185 N HA 0.066 4.806 4.740 -0.000 0.000 0.248 185 N C 0.921 176.484 175.510 0.089 0.000 1.240 185 N CA 0.462 53.554 53.050 0.070 0.000 0.862 185 N CB 0.923 39.443 38.487 0.055 0.000 1.086 185 N HN 0.568 nan 8.380 nan 0.000 0.453 186 V N 0.630 120.600 119.914 0.093 0.000 2.626 186 V HA -0.160 3.960 4.120 -0.000 0.000 0.252 186 V C 1.992 178.120 176.094 0.058 0.000 1.067 186 V CA 1.995 64.352 62.300 0.095 0.000 1.081 186 V CB -0.944 30.924 31.823 0.074 0.000 0.686 186 V HN 0.865 nan 8.190 nan 0.000 0.468 187 E N 0.887 121.115 120.200 0.046 0.000 2.047 187 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 187 E C 2.074 178.694 176.600 0.033 0.000 0.987 187 E CA 1.998 58.415 56.400 0.028 0.000 0.799 187 E CB -0.332 29.383 29.700 0.023 0.000 0.752 187 E HN 0.787 nan 8.360 nan 0.000 0.449 188 E N -0.392 119.839 120.200 0.052 0.000 2.016 188 E HA -0.183 4.167 4.350 -0.000 0.000 0.190 188 E C 2.085 178.738 176.600 0.089 0.000 0.985 188 E CA 1.772 58.206 56.400 0.056 0.000 0.802 188 E CB -0.708 29.022 29.700 0.050 0.000 0.762 188 E HN 0.559 nan 8.360 nan 0.000 0.448 189 H N -0.082 118.978 119.070 -0.017 0.000 2.400 189 H HA -0.184 4.372 4.556 -0.000 0.000 0.295 189 H C 2.078 177.383 175.328 -0.038 0.000 1.118 189 H CA 1.759 57.786 56.048 -0.036 0.000 1.256 189 H CB -0.053 29.675 29.762 -0.058 0.000 1.365 189 H HN 0.242 nan 8.280 nan 0.000 0.502 190 I N 0.168 120.696 120.570 -0.070 0.000 2.133 190 I HA -0.274 3.896 4.170 -0.000 0.000 0.238 190 I C 3.256 179.340 176.117 -0.055 0.000 1.074 190 I CA 1.352 62.578 61.300 -0.123 0.000 1.342 190 I CB -0.631 37.316 38.000 -0.088 0.000 1.053 190 I HN 0.306 nan 8.210 nan 0.000 0.404 191 R N 1.850 122.342 120.500 -0.013 0.000 2.096 191 R HA -0.207 4.133 4.340 -0.000 0.000 0.240 191 R C 2.215 178.521 176.300 0.009 0.000 1.139 191 R CA 2.128 58.228 56.100 -0.000 0.000 0.952 191 R CB -1.767 28.539 30.300 0.010 0.000 0.854 191 R HN 0.650 nan 8.270 nan 0.000 0.436 192 R N 0.260 120.777 120.500 0.029 0.000 2.323 192 R HA 0.300 4.640 4.340 -0.000 0.000 0.198 192 R C 2.079 178.410 176.300 0.050 0.000 0.988 192 R CA 1.272 57.399 56.100 0.045 0.000 1.041 192 R CB -0.601 29.737 30.300 0.063 0.000 0.926 192 R HN 0.395 nan 8.270 nan 0.000 0.476 193 L N -0.344 120.886 121.223 0.012 0.000 2.408 193 L HA 0.411 4.751 4.340 -0.000 0.000 0.215 193 L C 1.848 178.717 176.870 -0.002 0.000 1.081 193 L CA 1.051 55.889 54.840 -0.002 0.000 0.840 193 L CB -1.455 40.541 42.059 -0.105 0.000 1.002 193 L HN 0.513 nan 8.230 nan 0.000 0.468 201 E N -0.023 120.167 120.200 -0.018 0.000 4.127 201 E HA 0.567 4.917 4.350 -0.000 0.000 0.334 201 E C 0.272 176.849 176.600 -0.039 0.000 1.483 201 E CA 0.756 57.139 56.400 -0.029 0.000 1.817 201 E CB 0.304 29.990 29.700 -0.023 0.000 1.406 201 E HN 0.644 nan 8.360 nan 0.000 0.813 202 Q N 0.413 120.181 119.800 -0.053 0.000 3.091 202 Q HA 0.307 4.647 4.340 -0.000 0.000 0.203 202 Q C -1.136 174.828 176.000 -0.060 0.000 0.768 202 Q CA -0.165 55.604 55.803 -0.056 0.000 0.955 202 Q CB -0.517 28.179 28.738 -0.070 0.000 1.533 202 Q HN 0.415 nan 8.270 nan 0.000 0.472 203 I N 1.210 121.765 120.570 -0.026 0.000 2.532 203 I HA 0.449 4.619 4.170 -0.000 0.000 0.292 203 I C 0.022 176.151 176.117 0.021 0.000 1.014 203 I CA -0.493 60.806 61.300 -0.002 0.000 1.340 203 I CB 1.857 39.849 38.000 -0.013 0.000 1.422 203 I HN 0.656 nan 8.210 nan 0.000 0.528 204 D N 6.035 126.474 120.400 0.065 0.000 2.456 204 D HA 0.231 4.871 4.640 -0.000 0.000 0.287 204 D C 0.984 177.301 176.300 0.028 0.000 1.186 204 D CA -0.255 53.790 54.000 0.075 0.000 0.916 204 D CB 0.663 41.556 40.800 0.155 0.000 1.029 204 D HN 0.278 nan 8.370 nan 0.000 0.498 205 I N 1.040 121.599 120.570 -0.018 0.000 2.361 205 I HA -0.216 3.954 4.170 -0.000 0.000 0.251 205 I C 1.979 178.066 176.117 -0.050 0.000 1.133 205 I CA 1.051 62.315 61.300 -0.059 0.000 1.413 205 I CB -0.768 37.196 38.000 -0.061 0.000 1.073 205 I HN 0.272 nan 8.210 nan 0.000 0.424 206 T N 2.086 116.624 114.554 -0.027 0.000 2.652 206 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 206 T C 1.932 176.613 174.700 -0.031 0.000 1.039 206 T CA 1.901 63.982 62.100 -0.031 0.000 1.153 206 T CB -0.530 68.326 68.868 -0.021 0.000 0.863 206 T HN 0.400 nan 8.240 nan 0.000 0.428 207 L N 0.360 121.583 121.223 0.001 0.000 2.109 207 L HA 0.177 4.517 4.340 -0.000 0.000 0.207 207 L C 2.120 178.973 176.870 -0.029 0.000 1.086 207 L CA 1.425 56.272 54.840 0.011 0.000 0.760 207 L CB -0.767 41.345 42.059 0.089 0.000 0.910 207 L HN 0.142 nan 8.230 nan 0.000 0.437 208 I N 0.741 121.276 120.570 -0.058 0.000 2.286 208 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 208 I C 2.730 178.781 176.117 -0.109 0.000 1.115 208 I CA 1.353 62.560 61.300 -0.155 0.000 1.392 208 I CB -0.605 37.236 38.000 -0.265 0.000 1.065 208 I HN 0.443 nan 8.210 nan 0.000 0.418 209 A N -0.203 122.570 122.820 -0.078 0.000 1.898 209 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 209 A C 2.393 179.951 177.584 -0.043 0.000 1.181 209 A CA 2.331 54.339 52.037 -0.048 0.000 0.620 209 A CB -1.037 17.936 19.000 -0.045 0.000 0.819 209 A HN 0.380 nan 8.150 nan 0.000 0.442 210 T N 0.308 114.822 114.554 -0.066 0.000 2.812 210 T HA -0.021 4.329 4.350 -0.000 0.000 0.264 210 T C 1.820 176.449 174.700 -0.119 0.000 1.042 210 T CA 1.246 63.296 62.100 -0.082 0.000 1.140 210 T CB -0.329 68.485 68.868 -0.090 0.000 0.870 210 T HN 0.324 nan 8.240 nan 0.000 0.445 211 L N 0.326 121.463 121.223 -0.143 0.000 2.083 211 L HA -0.078 4.262 4.340 -0.000 0.000 0.209 211 L C 2.912 179.718 176.870 -0.106 0.000 1.083 211 L CA 1.289 56.020 54.840 -0.181 0.000 0.752 211 L CB -0.347 41.547 42.059 -0.275 0.000 0.899 211 L HN 0.168 nan 8.230 nan 0.000 0.433 212 R N -0.397 120.023 120.500 -0.133 0.000 2.081 212 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 212 R C 2.106 178.260 176.300 -0.243 0.000 1.131 212 R CA 1.414 57.381 56.100 -0.222 0.000 0.960 212 R CB -0.203 30.012 30.300 -0.140 0.000 0.856 212 R HN 0.385 nan 8.270 nan 0.000 0.436 213 N N 0.044 118.715 118.700 -0.048 0.000 2.106 213 N HA -0.125 4.615 4.740 -0.000 0.000 0.188 213 N C 1.802 177.206 175.510 -0.178 0.000 1.029 213 N CA 0.981 54.053 53.050 0.037 0.000 0.848 213 N CB -0.383 38.148 38.487 0.073 0.000 1.007 213 N HN -0.015 nan 8.380 nan 0.000 0.423 214 V N 0.563 120.335 119.914 -0.237 0.000 2.332 214 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 214 V C 1.748 177.626 176.094 -0.360 0.000 1.055 214 V CA 1.481 63.581 62.300 -0.333 0.000 1.038 214 V CB -0.620 30.991 31.823 -0.352 0.000 0.651 214 V HN 0.284 nan 8.190 nan 0.000 0.450 215 Y N -1.126 119.000 120.300 -0.291 0.000 2.293 215 Y HA -0.157 4.393 4.550 -0.000 0.000 0.291 215 Y C 2.165 177.949 175.900 -0.193 0.000 1.137 215 Y CA 1.752 59.688 58.100 -0.273 0.000 1.202 215 Y CB -0.453 37.809 38.460 -0.331 0.000 0.990 215 Y HN 0.199 nan 8.280 nan 0.000 0.537 216 F N -1.296 118.652 119.950 -0.003 0.000 2.134 216 F HA -0.314 4.213 4.527 -0.000 0.000 0.299 216 F C 2.490 178.228 175.800 -0.104 0.000 1.097 216 F CA 0.960 58.949 58.000 -0.018 0.000 1.264 216 F CB -0.398 38.619 39.000 0.028 0.000 1.001 216 F HN 0.015 nan 8.300 nan 0.000 0.479 217 M N -0.205 119.366 119.600 -0.048 0.000 2.108 217 M HA -0.225 4.255 4.480 -0.000 0.000 0.261 217 M C 2.248 178.432 176.300 -0.194 0.000 1.066 217 M CA 1.482 56.664 55.300 -0.197 0.000 1.107 217 M CB -0.356 32.021 32.600 -0.373 0.000 1.356 217 M HN 0.274 nan 8.290 nan 0.000 0.406 218 L N -0.534 120.551 121.223 -0.230 0.000 2.083 218 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 218 L C 1.923 178.688 176.870 -0.175 0.000 1.083 218 L CA 1.462 56.152 54.840 -0.250 0.000 0.752 218 L CB -0.426 41.430 42.059 -0.338 0.000 0.899 218 L HN 0.018 nan 8.230 nan 0.000 0.433 219 V N 0.348 120.199 119.914 -0.104 0.000 2.488 219 V HA -0.151 3.969 4.120 -0.000 0.000 0.246 219 V C 2.323 178.293 176.094 -0.207 0.000 1.046 219 V CA 1.535 63.750 62.300 -0.141 0.000 1.053 219 V CB -0.754 31.060 31.823 -0.015 0.000 0.679 219 V HN 0.512 nan 8.190 nan 0.000 0.458 220 N N 0.294 118.979 118.700 -0.025 0.000 2.120 220 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 220 N C 1.886 177.441 175.510 0.075 0.000 1.024 220 N CA 1.963 55.066 53.050 0.088 0.000 0.852 220 N CB -0.831 37.723 38.487 0.112 0.000 1.003 220 N HN 0.420 nan 8.380 nan 0.000 0.424 221 T N 0.730 115.253 114.554 -0.052 0.000 2.685 221 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 221 T C 2.216 176.970 174.700 0.090 0.000 1.034 221 T CA 1.290 63.346 62.100 -0.074 0.000 1.149 221 T CB -0.612 68.072 68.868 -0.306 0.000 0.860 221 T HN 0.337 nan 8.240 nan 0.000 0.449 222 C N 0.687 119.968 119.300 -0.031 0.000 2.453 222 C HA -0.036 4.424 4.460 -0.000 0.000 0.277 222 C C 2.671 177.702 174.990 0.067 0.000 1.262 222 C CA 0.171 59.175 59.018 -0.024 0.000 1.718 222 C CB -1.255 26.392 27.740 -0.155 0.000 2.031 222 C HN 0.597 nan 8.230 nan 0.000 0.480 223 H N -0.204 118.924 119.070 0.096 0.000 2.319 223 H HA -0.195 4.361 4.556 -0.000 0.000 0.297 223 H C 2.066 177.481 175.328 0.144 0.000 1.097 223 H CA 2.049 58.154 56.048 0.095 0.000 1.285 223 H CB -1.100 28.719 29.762 0.095 0.000 1.368 223 H HN 0.589 nan 8.280 nan 0.000 0.495 224 F N 1.164 121.226 119.950 0.188 0.000 2.126 224 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 224 F C 2.317 178.210 175.800 0.155 0.000 1.096 224 F CA 1.105 59.207 58.000 0.170 0.000 1.255 224 F CB -0.419 38.702 39.000 0.201 0.000 0.997 224 F HN -0.007 nan 8.300 nan 0.000 0.479 225 L N 0.321 121.739 121.223 0.325 0.000 2.027 225 L HA -0.189 4.151 4.340 -0.000 0.000 0.206 225 L C 2.602 179.501 176.870 0.047 0.000 1.074 225 L CA 1.762 56.722 54.840 0.200 0.000 0.745 225 L CB -0.733 41.475 42.059 0.250 0.000 0.898 225 L HN 0.154 nan 8.230 nan 0.000 0.433 226 R N 0.354 120.890 120.500 0.059 0.000 2.235 226 R HA -0.083 4.257 4.340 -0.000 0.000 0.213 226 R C 2.113 178.410 176.300 -0.004 0.000 1.059 226 R CA 1.190 57.307 56.100 0.028 0.000 0.997 226 R CB -1.008 29.316 30.300 0.041 0.000 0.884 226 R HN 0.336 nan 8.270 nan 0.000 0.462 227 S N -0.494 115.189 115.700 -0.029 0.000 2.465 227 S HA 0.001 4.471 4.470 -0.000 0.000 0.241 227 S C 1.744 176.286 174.600 -0.097 0.000 1.000 227 S CA 0.779 58.937 58.200 -0.071 0.000 0.964 227 S CB -0.492 62.641 63.200 -0.111 0.000 0.763 227 S HN 0.769 nan 8.310 nan 0.000 0.512 228 G N 0.620 109.360 108.800 -0.101 0.000 2.234 228 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.235 228 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.235 228 G C 0.322 175.129 174.900 -0.154 0.000 0.997 228 G CA 0.011 45.052 45.100 -0.098 0.000 0.623 228 G HN 0.653 nan 8.290 nan 0.000 0.514 229 R N 0.114 120.438 120.500 -0.294 0.000 2.905 229 R HA 0.466 4.806 4.340 -0.000 0.000 0.273 229 R C 0.771 176.915 176.300 -0.259 0.000 1.033 229 R CA 1.038 56.877 56.100 -0.435 0.000 1.182 229 R CB 0.583 30.269 30.300 -1.022 0.000 1.097 229 R HN 0.961 nan 8.270 nan 0.000 0.504 230 V N -1.408 118.460 119.914 -0.077 0.000 3.159 230 V HA 0.311 4.431 4.120 -0.000 0.000 0.308 230 V C 0.816 177.056 176.094 0.244 0.000 1.190 230 V CA -1.044 61.318 62.300 0.103 0.000 1.037 230 V CB 1.516 33.260 31.823 -0.132 0.000 1.060 230 V HN 1.108 nan 8.190 nan 0.000 0.437 231 W N 0.490 121.761 121.300 -0.050 0.000 2.468 231 W HA -0.014 4.646 4.660 -0.000 0.000 0.262 231 W C 1.421 177.923 176.519 -0.029 0.000 1.241 231 W CA 1.006 58.177 57.345 -0.290 0.000 1.232 231 W CB -0.502 28.256 29.460 -1.170 0.000 1.124 231 W HN 0.683 nan 8.180 nan 0.000 0.597 232 R N 0.863 120.989 120.500 -0.624 0.000 2.115 232 R HA -0.065 4.275 4.340 -0.000 0.000 0.226 232 R C 0.121 176.405 176.300 -0.028 0.000 1.100 232 R CA 0.950 56.746 56.100 -0.506 0.000 0.980 232 R CB -0.492 29.322 30.300 -0.811 0.000 0.875 232 R HN -0.043 nan 8.270 nan 0.000 0.445 233 D N 0.694 121.110 120.400 0.026 0.000 2.422 233 D HA 0.033 4.673 4.640 -0.000 0.000 0.283 233 D C 1.071 177.525 176.300 0.256 0.000 1.428 233 D CA 1.253 55.328 54.000 0.125 0.000 1.117 233 D CB 0.456 41.316 40.800 0.100 0.000 1.120 233 D HN 0.509 nan 8.370 nan 0.000 0.543 234 G N 2.309 111.241 108.800 0.220 0.000 2.307 234 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.210 234 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.210 234 G C 1.035 176.080 174.900 0.242 0.000 1.005 234 G CA 0.081 45.314 45.100 0.222 0.000 0.634 234 G HN 0.476 nan 8.290 nan 0.000 0.496 235 W N 1.532 122.911 121.300 0.132 0.000 2.256 235 W HA -0.225 4.435 4.660 -0.000 0.000 0.334 235 W C 2.250 178.831 176.519 0.103 0.000 1.310 235 W CA 3.362 60.797 57.345 0.151 0.000 1.180 235 W CB -1.097 28.496 29.460 0.222 0.000 1.136 235 W HN 0.396 nan 8.180 nan 0.000 0.469 236 G N 0.004 109.020 108.800 0.361 0.000 2.475 236 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.220 236 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.220 236 G C 1.504 176.442 174.900 0.063 0.000 1.125 236 G CA 2.460 47.684 45.100 0.207 0.000 0.755 236 G HN 0.543 nan 8.290 nan 0.000 0.565 237 E N 0.362 120.601 120.200 0.065 0.000 2.015 237 E HA 0.132 4.482 4.350 -0.000 0.000 0.191 237 E C 1.476 178.064 176.600 -0.020 0.000 0.991 237 E CA 0.591 57.009 56.400 0.030 0.000 0.802 237 E CB -0.744 28.986 29.700 0.050 0.000 0.759 237 E HN 0.540 nan 8.360 nan 0.000 0.447 238 L N 2.216 123.410 121.223 -0.048 0.000 2.653 238 L HA 0.094 4.434 4.340 -0.000 0.000 0.288 238 L C -2.170 174.604 176.870 -0.160 0.000 1.243 238 L CA -0.883 53.891 54.840 -0.109 0.000 0.906 238 L CB 0.278 42.231 42.059 -0.176 0.000 1.154 238 L HN 0.116 nan 8.230 nan 0.000 0.498 239 P HA 0.067 nan 4.420 nan 0.000 0.275 239 P C -0.779 176.419 177.300 -0.170 0.000 1.228 239 P CA -0.348 62.687 63.100 -0.109 0.000 0.786 239 P CB 0.303 31.971 31.700 -0.054 0.000 0.927 240 T N 2.181 116.645 114.554 -0.149 0.000 2.778 240 T HA 0.050 4.400 4.350 -0.000 0.000 0.282 240 T C 0.651 175.255 174.700 -0.159 0.000 0.983 240 T CA 0.543 62.546 62.100 -0.162 0.000 1.193 240 T CB -0.618 68.196 68.868 -0.089 0.000 0.938 240 T HN 0.287 nan 8.240 nan 0.000 0.523 241 S N 2.811 118.356 115.700 -0.259 0.000 2.564 241 S HA 0.500 4.970 4.470 -0.000 0.000 0.278 241 S C 0.509 175.031 174.600 -0.130 0.000 1.333 241 S CA -0.798 57.207 58.200 -0.326 0.000 1.048 241 S CB -0.226 62.499 63.200 -0.791 0.000 0.900 241 S HN 1.097 nan 8.310 nan 0.000 0.505 242 C N -0.677 118.630 119.300 0.011 0.000 2.849 242 C HA 0.610 5.070 4.460 -0.000 0.000 0.321 242 C C 1.298 176.346 174.990 0.097 0.000 1.245 242 C CA -0.625 58.426 59.018 0.055 0.000 1.176 242 C CB 0.151 27.902 27.740 0.017 0.000 1.317 242 C HN 1.260 nan 8.230 nan 0.000 0.479 243 G N 1.386 110.224 108.800 0.064 0.000 3.815 243 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.371 243 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.371 243 G C 1.611 176.555 174.900 0.072 0.000 1.813 243 G CA 3.354 48.483 45.100 0.048 0.000 1.893 243 G HN 2.644 nan 8.290 nan 0.000 0.863 244 A N -0.813 122.045 122.820 0.065 0.000 1.877 244 A HA 0.096 4.416 4.320 -0.000 0.000 0.216 244 A C 2.188 179.844 177.584 0.120 0.000 1.186 244 A CA 2.329 54.406 52.037 0.067 0.000 0.620 244 A CB -0.678 18.342 19.000 0.034 0.000 0.822 244 A HN 1.162 nan 8.150 nan 0.000 0.443 245 Y N 0.826 121.141 120.300 0.024 0.000 2.070 245 Y HA -0.237 4.313 4.550 -0.000 0.000 0.280 245 Y C 2.379 178.306 175.900 0.044 0.000 1.148 245 Y CA 2.359 60.480 58.100 0.036 0.000 1.125 245 Y CB -0.173 38.297 38.460 0.017 0.000 0.975 245 Y HN 0.191 nan 8.280 nan 0.000 0.492 246 K N -0.732 119.771 120.400 0.171 0.000 2.015 246 K HA -0.350 3.970 4.320 -0.000 0.000 0.216 246 K C 1.985 178.566 176.600 -0.032 0.000 1.052 246 K CA 2.127 58.427 56.287 0.022 0.000 0.937 246 K CB -1.027 31.465 32.500 -0.013 0.000 0.719 246 K HN 0.499 nan 8.250 nan 0.000 0.446 247 H N 1.004 120.037 119.070 -0.062 0.000 2.260 247 H HA -0.219 4.337 4.556 -0.000 0.000 0.288 247 H C 2.298 177.572 175.328 -0.091 0.000 1.094 247 H CA 2.778 58.786 56.048 -0.067 0.000 1.197 247 H CB -0.147 29.583 29.762 -0.052 0.000 1.346 247 H HN 0.174 nan 8.280 nan 0.000 0.486 248 R N 0.113 120.568 120.500 -0.075 0.000 2.096 248 R HA -0.191 4.149 4.340 -0.000 0.000 0.240 248 R C 2.418 178.628 176.300 -0.149 0.000 1.139 248 R CA 1.646 57.641 56.100 -0.174 0.000 0.952 248 R CB -0.671 29.489 30.300 -0.233 0.000 0.854 248 R HN 0.449 nan 8.270 nan 0.000 0.436 249 A N -0.040 122.705 122.820 -0.125 0.000 2.076 249 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 249 A C 2.030 179.591 177.584 -0.038 0.000 1.160 249 A CA 2.001 54.046 52.037 0.015 0.000 0.653 249 A CB -0.695 18.201 19.000 -0.174 0.000 0.801 249 A HN 0.695 nan 8.150 nan 0.000 0.455 250 T N -3.448 111.033 114.554 -0.122 0.000 3.086 250 T HA 0.180 4.530 4.350 -0.000 0.000 0.250 250 T C 0.444 175.049 174.700 -0.157 0.000 1.074 250 T CA -0.257 61.762 62.100 -0.134 0.000 0.988 250 T CB 0.012 68.790 68.868 -0.150 0.000 0.988 250 T HN 0.280 nan 8.240 nan 0.000 0.530 251 Q N 1.249 120.943 119.800 -0.176 0.000 2.235 251 Q HA 0.451 4.791 4.340 -0.000 0.000 0.250 251 Q C -0.390 175.571 176.000 -0.065 0.000 0.909 251 Q CA -0.600 55.106 55.803 -0.162 0.000 0.910 251 Q CB 1.566 30.176 28.738 -0.213 0.000 1.223 251 Q HN 0.376 nan 8.270 nan 0.000 0.432 252 M N 3.575 123.146 119.600 -0.048 0.000 2.327 252 M HA -0.076 4.404 4.480 -0.000 0.000 0.353 252 M C -0.186 176.122 176.300 0.014 0.000 1.539 252 M CA 1.129 56.427 55.300 -0.004 0.000 1.039 252 M CB -0.156 32.438 32.600 -0.010 0.000 1.967 252 M HN 0.619 nan 8.290 nan 0.000 0.459 253 D N 1.941 122.387 120.400 0.076 0.000 2.876 253 D HA -0.194 4.446 4.640 -0.000 0.000 0.196 253 D C 0.765 177.075 176.300 0.017 0.000 1.014 253 D CA 1.209 55.262 54.000 0.087 0.000 1.012 253 D CB -1.202 39.624 40.800 0.043 0.000 1.080 253 D HN 0.824 nan 8.370 nan 0.000 0.438 254 A N -0.719 122.079 122.820 -0.036 0.000 2.272 254 A HA 0.168 4.488 4.320 -0.000 0.000 0.213 254 A C 0.576 177.846 177.584 -0.523 0.000 1.183 254 A CA 0.995 52.878 52.037 -0.257 0.000 0.719 254 A CB -0.283 18.526 19.000 -0.317 0.000 0.771 254 A HN 0.286 nan 8.150 nan 0.000 0.484 255 F N -2.042 117.890 119.950 -0.029 0.000 2.626 255 F HA 0.521 5.048 4.527 -0.000 0.000 0.311 255 F C -0.018 175.639 175.800 -0.237 0.000 1.088 255 F CA -0.830 57.136 58.000 -0.056 0.000 0.949 255 F CB 1.669 40.695 39.000 0.044 0.000 1.322 255 F HN 0.272 nan 8.300 nan 0.000 0.461 256 Q N -0.305 119.354 119.800 -0.236 0.000 2.590 256 Q HA 0.393 4.733 4.340 -0.000 0.000 0.295 256 Q C -1.574 174.074 176.000 -0.586 0.000 0.973 256 Q CA -1.251 54.047 55.803 -0.842 0.000 0.768 256 Q CB 2.499 30.967 28.738 -0.451 0.000 1.479 256 Q HN 0.662 nan 8.270 nan 0.000 0.419 257 E N 1.235 121.081 120.200 -0.590 0.000 2.344 257 E HA 0.174 4.524 4.350 -0.000 0.000 0.270 257 E C -0.883 175.712 176.600 -0.008 0.000 1.021 257 E CA -0.178 56.184 56.400 -0.063 0.000 0.887 257 E CB 0.775 30.540 29.700 0.107 0.000 0.997 257 E HN 0.369 nan 8.360 nan 0.000 0.429 258 R N 3.319 123.879 120.500 0.100 0.000 2.711 258 R HA 0.246 4.586 4.340 -0.000 0.000 0.284 258 R C 0.589 176.918 176.300 0.048 0.000 0.968 258 R CA -0.774 55.366 56.100 0.066 0.000 0.924 258 R CB 1.817 32.164 30.300 0.078 0.000 1.162 258 R HN 0.457 nan 8.270 nan 0.000 0.465 259 V N 1.293 121.185 119.914 -0.036 0.000 2.255 259 V HA -0.101 4.019 4.120 -0.000 0.000 0.243 259 V C 1.075 177.123 176.094 -0.077 0.000 1.038 259 V CA 2.339 64.559 62.300 -0.133 0.000 1.008 259 V CB -0.123 31.645 31.823 -0.091 0.000 0.645 259 V HN 0.951 nan 8.190 nan 0.000 0.449 260 S N 2.135 117.837 115.700 0.003 0.000 2.577 260 S HA 0.616 5.086 4.470 -0.000 0.000 0.294 260 S C -2.221 172.447 174.600 0.115 0.000 1.161 260 S CA -1.371 56.862 58.200 0.055 0.000 1.143 260 S CB 0.336 63.556 63.200 0.033 0.000 0.991 260 S HN 0.276 nan 8.310 nan 0.000 0.475 261 P HA 0.284 nan 4.420 nan 0.000 0.282 261 P C -0.350 177.121 177.300 0.286 0.000 1.262 261 P CA -0.163 63.073 63.100 0.228 0.000 0.773 261 P CB 0.794 32.659 31.700 0.275 0.000 0.879 262 E N 1.041 121.368 120.200 0.212 0.000 2.438 262 E HA -0.059 4.291 4.350 -0.000 0.000 0.261 262 E C 1.221 177.961 176.600 0.234 0.000 1.103 262 E CA -0.404 56.130 56.400 0.222 0.000 0.959 262 E CB 0.516 30.304 29.700 0.148 0.000 0.958 262 E HN 0.348 nan 8.360 nan 0.000 0.447 263 L N 2.721 124.090 121.223 0.244 0.000 2.043 263 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 263 L C 2.002 178.916 176.870 0.073 0.000 1.075 263 L CA 2.459 57.365 54.840 0.109 0.000 0.752 263 L CB -0.696 41.480 42.059 0.196 0.000 0.891 263 L HN 0.741 nan 8.230 nan 0.000 0.432 264 G N -1.499 107.371 108.800 0.117 0.000 2.527 264 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 264 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 264 G C 0.923 175.971 174.900 0.247 0.000 1.117 264 G CA 0.909 46.103 45.100 0.157 0.000 0.759 264 G HN 0.497 nan 8.290 nan 0.000 0.556 265 D N 0.075 120.591 120.400 0.192 0.000 2.368 265 D HA 0.086 4.726 4.640 -0.000 0.000 0.218 265 D C 1.141 177.478 176.300 0.062 0.000 1.112 265 D CA 0.384 54.517 54.000 0.223 0.000 0.834 265 D CB 0.537 41.464 40.800 0.211 0.000 0.953 265 D HN 0.411 nan 8.370 nan 0.000 0.505 266 T N -3.037 111.499 114.554 -0.030 0.000 2.942 266 T HA 0.391 4.741 4.350 -0.000 0.000 0.289 266 T C 1.456 176.013 174.700 -0.237 0.000 1.044 266 T CA -0.733 61.257 62.100 -0.184 0.000 1.023 266 T CB 1.675 70.346 68.868 -0.330 0.000 1.123 266 T HN -0.176 nan 8.240 nan 0.000 0.512 267 L N -0.012 120.972 121.223 -0.398 0.000 2.189 267 L HA -0.060 4.280 4.340 -0.000 0.000 0.214 267 L C 2.068 178.794 176.870 -0.239 0.000 1.097 267 L CA 1.390 56.002 54.840 -0.379 0.000 0.764 267 L CB -0.622 41.187 42.059 -0.418 0.000 0.900 267 L HN 0.637 nan 8.230 nan 0.000 0.436 268 F N -0.277 119.693 119.950 0.033 0.000 2.234 268 F HA -0.151 4.376 4.527 -0.000 0.000 0.299 268 F C 2.583 178.474 175.800 0.151 0.000 1.087 268 F CA 0.788 58.907 58.000 0.198 0.000 1.340 268 F CB -1.177 37.934 39.000 0.185 0.000 1.031 268 F HN 0.025 nan 8.300 nan 0.000 0.500 269 A N 0.926 123.834 122.820 0.146 0.000 1.948 269 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 269 A C 2.129 179.537 177.584 -0.292 0.000 1.177 269 A CA 1.959 53.960 52.037 -0.061 0.000 0.636 269 A CB -1.295 17.715 19.000 0.017 0.000 0.815 269 A HN 0.492 nan 8.150 nan 0.000 0.449 270 L N -4.676 116.373 121.223 -0.290 0.000 2.465 270 L HA 0.172 4.512 4.340 -0.000 0.000 0.224 270 L C 1.512 178.141 176.870 -0.402 0.000 1.145 270 L CA 1.459 56.046 54.840 -0.421 0.000 0.834 270 L CB -0.710 41.154 42.059 -0.326 0.000 0.944 270 L HN 0.113 nan 8.230 nan 0.000 0.451 271 F N 0.184 120.103 119.950 -0.051 0.000 2.776 271 F HA 0.282 4.809 4.527 -0.000 0.000 0.300 271 F C 1.438 177.281 175.800 0.072 0.000 1.116 271 F CA -0.311 57.687 58.000 -0.004 0.000 1.375 271 F CB -0.190 38.829 39.000 0.032 0.000 1.109 271 F HN 0.014 nan 8.300 nan 0.000 0.585 272 K N 2.083 122.497 120.400 0.023 0.000 2.187 272 K HA 0.156 4.476 4.320 -0.000 0.000 0.242 272 K C -0.081 176.438 176.600 -0.135 0.000 1.179 272 K CA -0.008 56.175 56.287 -0.173 0.000 1.097 272 K CB -0.397 31.614 32.500 -0.815 0.000 1.634 272 K HN 0.197 nan 8.250 nan 0.000 0.335 273 T N -2.055 112.491 114.554 -0.014 0.000 2.916 273 T HA 0.170 4.520 4.350 -0.000 0.000 0.292 273 T C 0.980 175.689 174.700 0.015 0.000 1.064 273 T CA -0.920 61.169 62.100 -0.017 0.000 1.011 273 T CB 1.635 70.511 68.868 0.014 0.000 1.152 273 T HN 0.196 nan 8.240 nan 0.000 0.510 274 Q N 0.433 120.241 119.800 0.014 0.000 2.248 274 Q HA -0.172 4.168 4.340 -0.000 0.000 0.208 274 Q C 1.811 177.828 176.000 0.028 0.000 0.984 274 Q CA 1.703 57.520 55.803 0.024 0.000 0.875 274 Q CB -0.337 28.413 28.738 0.020 0.000 0.910 274 Q HN 0.889 nan 8.270 nan 0.000 0.433 275 E N 0.115 120.326 120.200 0.018 0.000 2.160 275 E HA -0.110 4.240 4.350 -0.000 0.000 0.195 275 E C 1.328 177.914 176.600 -0.023 0.000 0.991 275 E CA 0.761 57.162 56.400 0.002 0.000 0.810 275 E CB 0.150 29.843 29.700 -0.012 0.000 0.742 275 E HN 0.285 nan 8.360 nan 0.000 0.466 276 L N 0.092 121.292 121.223 -0.039 0.000 2.766 276 L HA 0.282 4.622 4.340 -0.000 0.000 0.242 276 L C -0.120 176.832 176.870 0.136 0.000 1.136 276 L CA -0.282 54.507 54.840 -0.085 0.000 0.933 276 L CB 0.340 42.236 42.059 -0.272 0.000 1.241 276 L HN -0.006 nan 8.230 nan 0.000 0.522 277 L N 0.295 121.582 121.223 0.106 0.000 2.334 277 L HA 0.337 4.677 4.340 -0.000 0.000 0.275 277 L C -0.203 176.715 176.870 0.080 0.000 1.036 277 L CA -0.920 53.988 54.840 0.113 0.000 0.807 277 L CB 1.371 43.492 42.059 0.104 0.000 1.231 277 L HN 0.036 nan 8.230 nan 0.000 0.438 278 D N -0.940 119.498 120.400 0.064 0.000 2.423 278 D HA 0.075 4.715 4.640 -0.000 0.000 0.255 278 D C 0.537 176.858 176.300 0.035 0.000 1.174 278 D CA -0.568 53.455 54.000 0.038 0.000 1.008 278 D CB 0.492 41.303 40.800 0.018 0.000 1.101 278 D HN 0.532 nan 8.370 nan 0.000 0.516 279 D N -0.150 120.264 120.400 0.024 0.000 2.244 279 D HA -0.261 4.379 4.640 -0.000 0.000 0.197 279 D C 1.243 177.557 176.300 0.023 0.000 1.006 279 D CA 1.207 55.219 54.000 0.020 0.000 0.888 279 D CB -0.307 40.501 40.800 0.013 0.000 0.912 279 D HN 0.407 nan 8.370 nan 0.000 0.452 280 R N -0.382 120.134 120.500 0.026 0.000 2.359 280 R HA 0.270 4.610 4.340 -0.000 0.000 0.231 280 R C 1.192 177.517 176.300 0.043 0.000 0.913 280 R CA 0.498 56.615 56.100 0.029 0.000 1.075 280 R CB 0.410 30.725 30.300 0.025 0.000 1.087 280 R HN 0.297 nan 8.270 nan 0.000 0.515 281 G N 1.290 110.121 108.800 0.051 0.000 2.160 281 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.251 281 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.251 281 G C 0.031 174.998 174.900 0.111 0.000 1.008 281 G CA 0.215 45.357 45.100 0.069 0.000 0.724 281 G HN 0.156 nan 8.290 nan 0.000 0.514 282 V N 1.456 121.433 119.914 0.106 0.000 2.370 282 V HA 0.510 4.630 4.120 -0.000 0.000 0.283 282 V C 1.105 177.276 176.094 0.128 0.000 1.023 282 V CA -0.898 61.480 62.300 0.131 0.000 0.857 282 V CB 1.762 33.632 31.823 0.078 0.000 0.985 282 V HN 0.457 nan 8.190 nan 0.000 0.443 283 I N 5.571 126.254 120.570 0.188 0.000 2.752 283 I HA 0.054 4.224 4.170 -0.000 0.000 0.289 283 I C 0.191 176.324 176.117 0.026 0.000 1.197 283 I CA 0.063 61.446 61.300 0.139 0.000 1.432 283 I CB 0.346 38.410 38.000 0.106 0.000 1.359 283 I HN 0.509 nan 8.210 nan 0.000 0.571 284 L N 7.991 129.227 121.223 0.022 0.000 2.461 284 L HA 0.062 4.402 4.340 -0.000 0.000 0.272 284 L C 1.469 178.163 176.870 -0.294 0.000 1.197 284 L CA -0.412 54.338 54.840 -0.150 0.000 0.836 284 L CB 0.222 42.134 42.059 -0.244 0.000 1.105 284 L HN 0.680 nan 8.230 nan 0.000 0.477 285 E N 1.740 121.701 120.200 -0.399 0.000 2.110 285 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 285 E C 1.984 177.938 176.600 -1.077 0.000 0.988 285 E CA 0.811 56.858 56.400 -0.590 0.000 0.804 285 E CB -0.013 29.363 29.700 -0.540 0.000 0.745 285 E HN 0.601 nan 8.360 nan 0.000 0.458 286 V N 1.716 120.994 119.914 -1.060 0.000 2.392 286 V HA -0.237 3.883 4.120 -0.000 0.000 0.249 286 V C 2.066 177.877 176.094 -0.472 0.000 1.059 286 V CA 1.794 63.522 62.300 -0.953 0.000 1.051 286 V CB -0.403 31.023 31.823 -0.662 0.000 0.658 286 V HN 0.286 nan 8.190 nan 0.000 0.455 287 H N -0.196 118.684 119.070 -0.317 0.000 2.436 287 H HA 0.148 4.704 4.556 -0.000 0.000 0.294 287 H C 2.280 177.420 175.328 -0.313 0.000 1.048 287 H CA 1.235 57.128 56.048 -0.259 0.000 1.353 287 H CB -0.541 29.089 29.762 -0.219 0.000 1.414 287 H HN 0.530 nan 8.280 nan 0.000 0.536 288 A N 1.044 123.752 122.820 -0.186 0.000 1.930 288 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 288 A C 1.879 179.540 177.584 0.128 0.000 1.175 288 A CA 0.994 52.972 52.037 -0.098 0.000 0.627 288 A CB -0.855 18.211 19.000 0.110 0.000 0.815 288 A HN 0.320 nan 8.150 nan 0.000 0.443 289 W N -0.137 121.137 121.300 -0.043 0.000 2.325 289 W HA -0.155 4.505 4.660 -0.000 0.000 0.299 289 W C 2.683 179.154 176.519 -0.080 0.000 1.215 289 W CA 0.940 58.263 57.345 -0.038 0.000 1.244 289 W CB -1.159 28.270 29.460 -0.051 0.000 1.140 289 W HN 0.453 nan 8.180 nan 0.000 0.523 290 A N -0.552 122.308 122.820 0.065 0.000 1.970 290 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 290 A C 2.131 179.585 177.584 -0.217 0.000 1.170 290 A CA 1.032 53.020 52.037 -0.082 0.000 0.645 290 A CB -0.833 18.078 19.000 -0.149 0.000 0.816 290 A HN 0.216 nan 8.150 nan 0.000 0.447 291 L N -0.394 120.595 121.223 -0.391 0.000 2.093 291 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 291 L C 1.937 178.725 176.870 -0.137 0.000 1.085 291 L CA 1.149 55.651 54.840 -0.563 0.000 0.755 291 L CB -0.645 40.477 42.059 -1.561 0.000 0.904 291 L HN 0.294 nan 8.230 nan 0.000 0.435 292 D N 0.570 121.044 120.400 0.124 0.000 2.104 292 D HA -0.195 4.445 4.640 -0.000 0.000 0.194 292 D C 2.247 178.621 176.300 0.124 0.000 0.994 292 D CA 1.643 55.791 54.000 0.248 0.000 0.830 292 D CB -0.057 40.882 40.800 0.233 0.000 0.959 292 D HN 0.319 nan 8.370 nan 0.000 0.452 293 A N 0.917 123.773 122.820 0.060 0.000 1.883 293 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 293 A C 2.218 179.828 177.584 0.043 0.000 1.186 293 A CA 1.311 53.366 52.037 0.029 0.000 0.624 293 A CB -0.831 18.169 19.000 -0.001 0.000 0.822 293 A HN 0.251 nan 8.150 nan 0.000 0.444 294 L N -0.754 120.494 121.223 0.042 0.000 2.056 294 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 294 L C 2.537 179.505 176.870 0.164 0.000 1.078 294 L CA 2.557 57.439 54.840 0.071 0.000 0.749 294 L CB -0.459 41.634 42.059 0.058 0.000 0.901 294 L HN 0.569 nan 8.230 nan 0.000 0.433 295 M N -1.249 118.520 119.600 0.282 0.000 2.086 295 M HA -0.198 4.282 4.480 -0.000 0.000 0.261 295 M C 2.101 178.525 176.300 0.207 0.000 1.067 295 M CA 2.150 57.672 55.300 0.371 0.000 1.116 295 M CB -0.262 32.595 32.600 0.428 0.000 1.348 295 M HN 0.380 nan 8.290 nan 0.000 0.407 296 L N 0.344 121.651 121.223 0.140 0.000 2.275 296 L HA -0.104 4.236 4.340 -0.000 0.000 0.215 296 L C 1.732 178.638 176.870 0.060 0.000 1.119 296 L CA 1.809 56.700 54.840 0.085 0.000 0.790 296 L CB -0.416 41.677 42.059 0.056 0.000 0.919 296 L HN 0.247 nan 8.230 nan 0.000 0.443 297 K N -1.067 119.366 120.400 0.056 0.000 2.284 297 K HA 0.133 4.453 4.320 -0.000 0.000 0.198 297 K C 1.813 178.418 176.600 0.008 0.000 1.048 297 K CA 0.804 57.107 56.287 0.027 0.000 0.987 297 K CB 0.087 32.595 32.500 0.013 0.000 0.800 297 K HN 0.337 nan 8.250 nan 0.000 0.486 298 L N -0.078 121.159 121.223 0.023 0.000 2.130 298 L HA 0.038 4.378 4.340 -0.000 0.000 0.200 298 L C 2.326 179.197 176.870 0.002 0.000 1.075 298 L CA 0.389 55.221 54.840 -0.015 0.000 0.768 298 L CB -0.513 41.538 42.059 -0.014 0.000 0.933 298 L HN 0.067 nan 8.230 nan 0.000 0.451 299 R N 0.853 121.389 120.500 0.060 0.000 2.293 299 R HA -0.352 3.988 4.340 -0.000 0.000 0.245 299 R C 2.093 178.404 176.300 0.019 0.000 1.105 299 R CA 2.664 58.799 56.100 0.059 0.000 0.916 299 R CB -0.912 29.431 30.300 0.073 0.000 0.963 299 R HN 0.349 nan 8.270 nan 0.000 0.429 300 N N 0.312 119.021 118.700 0.014 0.000 2.165 300 N HA -0.184 4.556 4.740 -0.000 0.000 0.198 300 N C 0.028 175.526 175.510 -0.019 0.000 0.999 300 N CA 1.307 54.359 53.050 0.004 0.000 0.893 300 N CB -0.152 38.340 38.487 0.009 0.000 1.025 300 N HN 0.167 nan 8.380 nan 0.000 0.456 301 L N 0.393 121.582 121.223 -0.056 0.000 2.295 301 L HA 0.285 4.625 4.340 -0.000 0.000 0.285 301 L C 0.315 177.115 176.870 -0.117 0.000 1.035 301 L CA -0.487 54.296 54.840 -0.094 0.000 0.806 301 L CB 1.331 43.283 42.059 -0.178 0.000 1.214 301 L HN 0.011 nan 8.230 nan 0.000 0.426 302 N N 2.089 120.725 118.700 -0.106 0.000 2.399 302 N HA 0.257 4.997 4.740 -0.000 0.000 0.259 302 N C -1.127 174.108 175.510 -0.458 0.000 1.160 302 N CA -0.309 52.608 53.050 -0.220 0.000 0.946 302 N CB 0.681 39.136 38.487 -0.053 0.000 1.156 302 N HN 0.297 nan 8.380 nan 0.000 0.489 303 V N 4.863 124.412 119.914 -0.608 0.000 2.459 303 V HA 0.522 4.642 4.120 -0.000 0.000 0.295 303 V C -0.535 175.148 176.094 -0.685 0.000 1.029 303 V CA -0.401 61.581 62.300 -0.530 0.000 0.874 303 V CB 0.916 32.569 31.823 -0.282 0.000 0.985 303 V HN 0.478 nan 8.190 nan 0.000 0.438 304 F N 1.093 121.074 119.950 0.051 0.000 2.740 304 F HA 0.814 5.341 4.527 -0.000 0.000 0.357 304 F C 0.423 176.273 175.800 0.082 0.000 1.141 304 F CA -0.740 57.308 58.000 0.079 0.000 1.044 304 F CB 1.970 41.014 39.000 0.072 0.000 1.430 304 F HN 0.383 nan 8.300 nan 0.000 0.518 305 S N -0.399 115.491 115.700 0.316 0.000 2.588 305 S HA 0.884 5.354 4.470 -0.000 0.000 0.275 305 S C -1.488 173.208 174.600 0.160 0.000 1.130 305 S CA -0.905 57.419 58.200 0.206 0.000 0.855 305 S CB 1.936 65.254 63.200 0.195 0.000 1.116 305 S HN 0.883 nan 8.310 nan 0.000 0.472 306 A N 1.256 124.140 122.820 0.108 0.000 2.429 306 A HA 0.666 4.986 4.320 -0.000 0.000 0.289 306 A C -1.308 176.304 177.584 0.046 0.000 1.043 306 A CA -0.685 51.393 52.037 0.068 0.000 0.722 306 A CB 0.987 20.017 19.000 0.050 0.000 1.243 306 A HN 0.779 nan 8.150 nan 0.000 0.415 307 D N 1.945 122.372 120.400 0.044 0.000 2.389 307 D HA 0.342 4.982 4.640 -0.000 0.000 0.247 307 D C 0.154 176.462 176.300 0.013 0.000 1.128 307 D CA 0.118 54.135 54.000 0.028 0.000 0.884 307 D CB 0.550 41.372 40.800 0.036 0.000 1.194 307 D HN 0.353 nan 8.370 nan 0.000 0.441 308 L N 3.536 124.757 121.223 -0.003 0.000 3.062 308 L HA 0.148 4.488 4.340 -0.000 0.000 0.255 308 L C 1.450 178.319 176.870 -0.002 0.000 1.274 308 L CA -0.200 54.637 54.840 -0.006 0.000 1.047 308 L CB 0.063 42.110 42.059 -0.021 0.000 1.402 308 L HN 0.411 nan 8.230 nan 0.000 0.550 309 S N -0.106 115.598 115.700 0.006 0.000 2.555 309 S HA 0.071 4.541 4.470 -0.000 0.000 0.230 309 S C 1.234 175.840 174.600 0.010 0.000 0.978 309 S CA 0.532 58.739 58.200 0.011 0.000 0.934 309 S CB 0.068 63.278 63.200 0.016 0.000 0.766 309 S HN 0.601 nan 8.310 nan 0.000 0.533 310 G N 0.613 109.417 108.800 0.008 0.000 2.525 310 G HA2 0.431 4.391 3.960 -0.000 0.000 0.287 310 G HA3 0.431 4.391 3.960 -0.000 0.000 0.287 310 G C -0.043 174.860 174.900 0.005 0.000 1.350 310 G CA -0.112 44.991 45.100 0.006 0.000 1.039 310 G HN 0.428 nan 8.290 nan 0.000 0.513 311 T N -1.678 112.877 114.554 0.003 0.000 2.882 311 T HA 0.334 4.684 4.350 -0.000 0.000 0.287 311 T C -1.643 173.055 174.700 -0.003 0.000 1.014 311 T CA -1.170 60.931 62.100 0.001 0.000 1.049 311 T CB 1.649 70.516 68.868 -0.000 0.000 1.001 311 T HN 0.127 nan 8.240 nan 0.000 0.525 312 P HA -0.152 nan 4.420 nan 0.000 0.218 312 P C 1.592 178.881 177.300 -0.017 0.000 1.150 312 P CA 1.214 64.307 63.100 -0.011 0.000 0.841 312 P CB 0.072 31.763 31.700 -0.014 0.000 0.784 313 R N -0.614 119.877 120.500 -0.014 0.000 2.061 313 R HA -0.107 4.233 4.340 -0.000 0.000 0.230 313 R C 2.495 178.787 176.300 -0.013 0.000 1.140 313 R CA 1.526 57.616 56.100 -0.016 0.000 0.940 313 R CB -0.678 29.615 30.300 -0.013 0.000 0.839 313 R HN 0.284 nan 8.270 nan 0.000 0.429 314 Q N -0.466 119.328 119.800 -0.008 0.000 2.291 314 Q HA -0.161 4.179 4.340 -0.000 0.000 0.206 314 Q C 2.198 178.194 176.000 -0.006 0.000 0.976 314 Q CA 1.027 56.826 55.803 -0.006 0.000 0.875 314 Q CB -0.085 28.652 28.738 -0.002 0.000 0.927 314 Q HN 0.383 nan 8.270 nan 0.000 0.450 315 C N 0.081 119.377 119.300 -0.007 0.000 2.473 315 C HA -0.088 4.372 4.460 -0.000 0.000 0.279 315 C C 2.904 177.888 174.990 -0.011 0.000 1.250 315 C CA 0.960 59.975 59.018 -0.006 0.000 1.713 315 C CB -1.029 26.708 27.740 -0.006 0.000 2.066 315 C HN 0.672 nan 8.230 nan 0.000 0.474 316 A N 0.356 123.165 122.820 -0.018 0.000 1.948 316 A HA -0.053 4.267 4.320 -0.000 0.000 0.220 316 A C 2.310 179.880 177.584 -0.023 0.000 1.177 316 A CA 2.304 54.326 52.037 -0.025 0.000 0.636 316 A CB -0.934 18.045 19.000 -0.036 0.000 0.815 316 A HN 0.656 nan 8.150 nan 0.000 0.449 317 A N -0.410 122.399 122.820 -0.019 0.000 1.883 317 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 317 A C 2.241 179.814 177.584 -0.019 0.000 1.186 317 A CA 2.027 54.053 52.037 -0.018 0.000 0.624 317 A CB -1.115 17.877 19.000 -0.013 0.000 0.822 317 A HN 0.502 nan 8.150 nan 0.000 0.444 318 V N -0.192 119.714 119.914 -0.014 0.000 2.287 318 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 318 V C 2.560 178.638 176.094 -0.027 0.000 1.053 318 V CA 2.139 64.432 62.300 -0.013 0.000 1.027 318 V CB -1.140 30.682 31.823 -0.001 0.000 0.646 318 V HN 0.385 nan 8.190 nan 0.000 0.447 319 V N -0.274 119.624 119.914 -0.026 0.000 2.295 319 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 319 V C 2.442 178.497 176.094 -0.066 0.000 1.049 319 V CA 2.288 64.563 62.300 -0.041 0.000 1.024 319 V CB -0.726 31.087 31.823 -0.016 0.000 0.648 319 V HN 0.534 nan 8.190 nan 0.000 0.447 320 E N 0.739 120.911 120.200 -0.048 0.000 2.077 320 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 320 E C 2.390 178.953 176.600 -0.061 0.000 0.989 320 E CA 1.619 57.990 56.400 -0.050 0.000 0.800 320 E CB -0.260 29.420 29.700 -0.034 0.000 0.746 320 E HN 0.760 nan 8.360 nan 0.000 0.452 321 S N 0.333 116.001 115.700 -0.054 0.000 2.419 321 S HA -0.151 4.319 4.470 -0.000 0.000 0.235 321 S C 1.864 176.417 174.600 -0.077 0.000 1.019 321 S CA 0.845 59.016 58.200 -0.049 0.000 0.982 321 S CB -0.440 62.741 63.200 -0.031 0.000 0.789 321 S HN 0.236 nan 8.310 nan 0.000 0.490 322 L N 0.681 121.825 121.223 -0.131 0.000 2.551 322 L HA 0.159 4.499 4.340 -0.000 0.000 0.228 322 L C 2.415 179.120 176.870 -0.275 0.000 1.153 322 L CA 0.304 55.001 54.840 -0.240 0.000 0.851 322 L CB -0.633 41.181 42.059 -0.409 0.000 0.959 322 L HN 0.313 nan 8.230 nan 0.000 0.451 323 L N 1.054 122.174 121.223 -0.172 0.000 1.990 323 L HA -0.174 4.166 4.340 -0.000 0.000 0.213 323 L C -0.090 176.733 176.870 -0.078 0.000 1.072 323 L CA 1.835 56.599 54.840 -0.126 0.000 0.755 323 L CB -1.229 40.788 42.059 -0.070 0.000 0.889 323 L HN 0.214 nan 8.230 nan 0.000 0.432 324 P HA -0.227 nan 4.420 nan 0.000 0.218 324 P C 1.335 178.646 177.300 0.018 0.000 1.150 324 P CA 1.719 64.815 63.100 -0.007 0.000 0.841 324 P CB -0.329 31.371 31.700 -0.001 0.000 0.784 325 L N -3.251 117.976 121.223 0.007 0.000 2.645 325 L HA 0.209 4.549 4.340 -0.000 0.000 0.235 325 L C 1.329 178.325 176.870 0.210 0.000 1.150 325 L CA 0.062 54.971 54.840 0.116 0.000 0.911 325 L CB -0.961 41.220 42.059 0.204 0.000 1.077 325 L HN 0.004 nan 8.230 nan 0.000 0.438 326 M N -0.018 119.642 119.600 0.101 0.000 2.404 326 M HA 0.317 4.797 4.480 -0.000 0.000 0.338 326 M C 0.029 176.407 176.300 0.130 0.000 1.150 326 M CA -0.220 55.174 55.300 0.157 0.000 1.016 326 M CB 2.390 35.010 32.600 0.032 0.000 1.672 326 M HN -0.017 nan 8.290 nan 0.000 0.448 327 S N 1.575 117.365 115.700 0.150 0.000 2.564 327 S HA 0.392 4.862 4.470 -0.000 0.000 0.278 327 S C -0.223 174.421 174.600 0.073 0.000 1.333 327 S CA -0.795 57.465 58.200 0.100 0.000 1.048 327 S CB 0.502 63.758 63.200 0.094 0.000 0.900 327 S HN 0.707 nan 8.310 nan 0.000 0.505 328 S N 1.064 116.800 115.700 0.060 0.000 2.568 328 S HA 0.825 5.295 4.470 -0.000 0.000 0.293 328 S C -0.419 174.214 174.600 0.056 0.000 1.089 328 S CA -0.942 57.289 58.200 0.052 0.000 0.945 328 S CB 1.591 64.820 63.200 0.048 0.000 1.077 328 S HN 0.733 nan 8.310 nan 0.000 0.485 329 T N -0.022 114.570 114.554 0.063 0.000 2.932 329 T HA 0.738 5.088 4.350 -0.000 0.000 0.289 329 T C -0.389 174.358 174.700 0.078 0.000 1.039 329 T CA -1.052 61.094 62.100 0.076 0.000 1.024 329 T CB 0.630 69.561 68.868 0.105 0.000 1.090 329 T HN 0.679 nan 8.240 nan 0.000 0.496 330 L N 1.585 122.852 121.223 0.073 0.000 2.322 330 L HA 0.846 5.186 4.340 -0.000 0.000 0.279 330 L C 0.245 177.160 176.870 0.075 0.000 1.036 330 L CA -0.784 54.097 54.840 0.069 0.000 0.807 330 L CB 1.578 43.671 42.059 0.057 0.000 1.226 330 L HN 1.038 nan 8.230 nan 0.000 0.433 331 S N -0.987 114.758 115.700 0.075 0.000 2.615 331 S HA 0.577 5.047 4.470 -0.000 0.000 0.269 331 S C -1.538 173.104 174.600 0.070 0.000 1.161 331 S CA -1.151 57.090 58.200 0.068 0.000 0.817 331 S CB 1.703 64.948 63.200 0.075 0.000 1.131 331 S HN 0.637 nan 8.310 nan 0.000 0.467 332 D N 0.337 120.774 120.400 0.062 0.000 2.348 332 D HA 0.323 4.963 4.640 -0.000 0.000 0.249 332 D C 0.701 177.068 176.300 0.112 0.000 1.110 332 D CA -0.996 53.059 54.000 0.092 0.000 0.967 332 D CB 0.067 40.917 40.800 0.082 0.000 1.139 332 D HN 0.380 nan 8.370 nan 0.000 0.466 333 F N 0.472 120.432 119.950 0.017 0.000 2.126 333 F HA -0.214 4.313 4.527 -0.000 0.000 0.299 333 F C 1.652 177.461 175.800 0.014 0.000 1.096 333 F CA 1.606 59.617 58.000 0.017 0.000 1.255 333 F CB -0.016 38.992 39.000 0.014 0.000 0.997 333 F HN 0.199 nan 8.300 nan 0.000 0.479 334 D N -0.089 120.393 120.400 0.137 0.000 2.160 334 D HA -0.218 4.422 4.640 -0.000 0.000 0.189 334 D C 2.383 178.640 176.300 -0.071 0.000 1.003 334 D CA 2.112 56.130 54.000 0.030 0.000 0.846 334 D CB -0.515 40.319 40.800 0.056 0.000 0.949 334 D HN 0.281 nan 8.370 nan 0.000 0.446 335 S N -0.079 115.589 115.700 -0.054 0.000 2.453 335 S HA -0.015 4.455 4.470 -0.000 0.000 0.231 335 S C 1.925 176.472 174.600 -0.089 0.000 1.005 335 S CA 0.773 58.927 58.200 -0.077 0.000 0.949 335 S CB 0.125 63.291 63.200 -0.058 0.000 0.774 335 S HN 0.361 nan 8.310 nan 0.000 0.510 336 A N 0.712 123.459 122.820 -0.122 0.000 2.016 336 A HA 0.098 4.418 4.320 -0.000 0.000 0.217 336 A C 2.229 179.679 177.584 -0.223 0.000 1.162 336 A CA 1.044 52.997 52.037 -0.139 0.000 0.662 336 A CB -0.553 18.354 19.000 -0.155 0.000 0.812 336 A HN 0.390 nan 8.150 nan 0.000 0.450 337 S N -0.194 115.302 115.700 -0.340 0.000 2.382 337 S HA -0.026 4.444 4.470 -0.000 0.000 0.228 337 S C 2.243 176.764 174.600 -0.131 0.000 1.027 337 S CA 1.161 59.178 58.200 -0.305 0.000 0.991 337 S CB -0.268 62.753 63.200 -0.298 0.000 0.823 337 S HN 0.756 nan 8.310 nan 0.000 0.469 338 A N 1.026 123.788 122.820 -0.096 0.000 1.897 338 A HA 0.106 4.426 4.320 -0.000 0.000 0.215 338 A C 2.041 179.635 177.584 0.018 0.000 1.181 338 A CA 0.889 52.902 52.037 -0.040 0.000 0.620 338 A CB -0.558 18.392 19.000 -0.083 0.000 0.821 338 A HN 0.457 nan 8.150 nan 0.000 0.443 339 L N -0.618 120.614 121.223 0.015 0.000 2.141 339 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 339 L C 3.115 180.057 176.870 0.120 0.000 1.094 339 L CA 1.393 56.310 54.840 0.128 0.000 0.763 339 L CB -0.707 41.438 42.059 0.144 0.000 0.908 339 L HN 0.591 nan 8.230 nan 0.000 0.437 340 E N 0.681 120.890 120.200 0.014 0.000 2.106 340 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 340 E C 2.223 178.810 176.600 -0.022 0.000 0.984 340 E CA 1.229 57.611 56.400 -0.030 0.000 0.806 340 E CB -0.503 29.156 29.700 -0.068 0.000 0.750 340 E HN 0.497 nan 8.360 nan 0.000 0.458 341 R N -0.472 120.034 120.500 0.011 0.000 2.090 341 R HA 0.145 4.485 4.340 -0.000 0.000 0.228 341 R C 2.834 179.183 176.300 0.081 0.000 1.110 341 R CA 0.973 57.093 56.100 0.034 0.000 0.973 341 R CB -0.279 30.048 30.300 0.045 0.000 0.869 341 R HN 0.431 nan 8.270 nan 0.000 0.440 342 A N 1.592 124.514 122.820 0.169 0.000 1.883 342 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 342 A C 2.399 180.094 177.584 0.185 0.000 1.186 342 A CA 1.806 54.019 52.037 0.292 0.000 0.624 342 A CB -0.662 18.633 19.000 0.491 0.000 0.822 342 A HN 0.385 nan 8.150 nan 0.000 0.444 343 A N -0.326 122.430 122.820 -0.108 0.000 1.865 343 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 343 A C 2.268 179.695 177.584 -0.261 0.000 1.191 343 A CA 1.774 53.444 52.037 -0.613 0.000 0.623 343 A CB -0.550 18.084 19.000 -0.610 0.000 0.826 343 A HN 0.548 nan 8.150 nan 0.000 0.444 344 R N -0.920 119.503 120.500 -0.129 0.000 2.082 344 R HA -0.118 4.222 4.340 -0.000 0.000 0.234 344 R C 2.445 178.722 176.300 -0.038 0.000 1.136 344 R CA 2.167 58.222 56.100 -0.075 0.000 0.935 344 R CB -0.962 29.309 30.300 -0.048 0.000 0.842 344 R HN 0.644 nan 8.270 nan 0.000 0.430 345 T N 0.719 115.275 114.554 0.004 0.000 2.665 345 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 345 T C 1.613 176.341 174.700 0.046 0.000 1.035 345 T CA 1.548 63.661 62.100 0.021 0.000 1.151 345 T CB -0.557 68.335 68.868 0.039 0.000 0.862 345 T HN 0.166 nan 8.240 nan 0.000 0.438 346 F N 2.470 122.382 119.950 -0.065 0.000 2.043 346 F HA -0.199 4.328 4.527 -0.000 0.000 0.297 346 F C 2.563 178.299 175.800 -0.106 0.000 1.121 346 F CA 1.407 59.374 58.000 -0.055 0.000 1.199 346 F CB -0.293 38.737 39.000 0.050 0.000 0.968 346 F HN 0.099 nan 8.300 nan 0.000 0.478 347 N N 0.310 118.981 118.700 -0.048 0.000 2.137 347 N HA -0.224 4.516 4.740 -0.000 0.000 0.190 347 N C 1.803 177.236 175.510 -0.128 0.000 1.017 347 N CA 1.278 54.260 53.050 -0.113 0.000 0.859 347 N CB -0.426 38.008 38.487 -0.089 0.000 1.002 347 N HN 0.385 nan 8.380 nan 0.000 0.428 348 A N 1.481 124.236 122.820 -0.108 0.000 1.841 348 A HA -0.104 4.216 4.320 -0.000 0.000 0.214 348 A C 2.020 179.519 177.584 -0.141 0.000 1.195 348 A CA 1.161 53.137 52.037 -0.101 0.000 0.611 348 A CB -0.447 18.508 19.000 -0.074 0.000 0.835 348 A HN 0.259 nan 8.150 nan 0.000 0.443 349 E N -0.926 119.169 120.200 -0.175 0.000 2.285 349 E HA -0.014 4.336 4.350 -0.000 0.000 0.194 349 E C 1.210 177.643 176.600 -0.278 0.000 0.997 349 E CA 0.545 56.826 56.400 -0.198 0.000 0.845 349 E CB -0.034 29.568 29.700 -0.164 0.000 0.782 349 E HN 0.455 nan 8.360 nan 0.000 0.491 350 M N 0.171 119.532 119.600 -0.398 0.000 2.428 350 M HA 0.138 4.618 4.480 -0.000 0.000 0.239 350 M C 0.875 176.997 176.300 -0.296 0.000 1.121 350 M CA 0.120 55.143 55.300 -0.463 0.000 1.019 350 M CB 0.101 32.189 32.600 -0.854 0.000 1.485 350 M HN -0.138 nan 8.290 nan 0.000 0.484 351 G N 1.022 109.699 108.800 -0.206 0.000 2.378 351 G HA2 0.412 4.372 3.960 -0.000 0.000 0.255 351 G HA3 0.412 4.372 3.960 -0.000 0.000 0.255 351 G C 0.423 175.266 174.900 -0.096 0.000 1.270 351 G CA -0.229 44.794 45.100 -0.128 0.000 0.876 351 G HN 0.193 nan 8.290 nan 0.000 0.521 352 V N 0.000 119.877 119.914 -0.061 0.000 2.409 352 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 352 V CA 0.000 62.281 62.300 -0.031 0.000 1.235 352 V CB 0.000 31.809 31.823 -0.024 0.000 1.184 352 V HN 0.000 nan 8.190 nan 0.000 0.556