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 3dwo_1_X DATA FIRST_RESID 1 DATA SEQUENCE AGFMVPTTNT AGWGRAMAGG SLFPNDPSAA FNNPAAMAFI DKRIAQLTVN DATA SEQUENCE YADIDIKYNG DAYDYQGNPM TGGYQDGPGT PELGTNDGGQ AGFGAWLPTG DATA SEQUENCE FLVVPINDRF AFGLSQVVPM GMRSTWDPNW KGRDFAVDTK IETIGLTGSL DATA SEQUENCE SFKVNDNFSL GAGVIIQRTS GFVSQNLDLY ASAANSPGMG GIPFPASNSS DATA SEQUENCE ALMRVKVDNT SPGFFAGAVW KPTDRDTLGF AYHAKIRNKL KGHYNLYDHD DATA SEQUENCE GGLTEGAIEG GTPGLAYPGL DLRMGASASA RLDIPAYASL DWVHQFNDRL DATA SEQUENCE SLGASATWTE WSSFQDLTLK SHGNTIVSIP YTYRNTWTLA VGGDYKVTDQ DATA SEQUENCE WTMRAGVAYD QTPTHNATRD PRIPDGDRYF ASLGAGYRFQ SMPELSIDAA DATA SEQUENCE YSRQFVKEVP LKTVNQDRLG GGRLDGRATS KGQVFSLSAT YDFH 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.534 177.584 -0.083 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 1 A CB 0.000 19.043 19.000 0.072 0.000 0.831 2 G N 1.132 109.734 108.800 -0.330 0.000 2.692 2 G HA2 -0.342 3.618 3.960 0.000 0.000 0.339 2 G HA3 -0.342 3.618 3.960 0.000 0.000 0.339 2 G C 0.539 175.422 174.900 -0.028 0.000 1.226 2 G CA 1.951 46.807 45.100 -0.408 0.000 0.979 2 G HN 1.678 nan 8.290 nan 0.000 0.549 3 F N -0.874 119.133 119.950 0.095 0.000 2.735 3 F HA 0.725 5.252 4.527 0.000 0.000 0.304 3 F C 0.735 176.657 175.800 0.203 0.000 1.119 3 F CA -0.888 57.193 58.000 0.135 0.000 1.280 3 F CB 0.130 39.161 39.000 0.051 0.000 0.994 3 F HN 0.089 nan 8.300 nan 0.000 0.520 4 M N 1.818 121.544 119.600 0.210 0.000 2.318 4 M HA 0.526 5.006 4.480 0.000 0.000 0.347 4 M C -0.662 175.679 176.300 0.068 0.000 1.175 4 M CA -0.646 54.699 55.300 0.074 0.000 1.075 4 M CB 2.396 34.951 32.600 -0.074 0.000 1.614 4 M HN -0.065 nan 8.290 nan 0.000 0.456 5 V N 3.804 123.738 119.914 0.033 0.000 2.628 5 V HA 0.421 4.541 4.120 0.000 0.000 0.306 5 V C -2.298 173.800 176.094 0.008 0.000 1.045 5 V CA -1.802 60.544 62.300 0.077 0.000 0.905 5 V CB 1.878 33.777 31.823 0.127 0.000 0.997 5 V HN 0.678 nan 8.190 nan 0.000 0.436 6 P HA 0.158 nan 4.420 nan 0.000 0.267 6 P C -0.018 177.274 177.300 -0.013 0.000 1.205 6 P CA 0.070 63.094 63.100 -0.127 0.000 0.765 6 P CB 0.232 31.716 31.700 -0.360 0.000 0.828 7 T N 0.053 114.610 114.554 0.004 0.000 3.400 7 T HA 0.434 4.784 4.350 0.000 0.000 0.362 7 T C 0.070 174.901 174.700 0.219 0.000 1.823 7 T CA -0.426 61.760 62.100 0.142 0.000 1.374 7 T CB -0.691 68.314 68.868 0.228 0.000 1.130 7 T HN 0.207 nan 8.240 nan 0.000 0.744 8 T N 2.212 116.866 114.554 0.167 0.000 2.693 8 T HA 0.627 4.977 4.350 0.000 0.000 0.278 8 T C -0.258 174.654 174.700 0.354 0.000 0.994 8 T CA -1.011 61.182 62.100 0.155 0.000 1.033 8 T CB 1.348 70.137 68.868 -0.132 0.000 1.342 8 T HN 0.641 nan 8.240 nan 0.000 0.538 9 N N -0.666 118.212 118.700 0.297 0.000 2.671 9 N HA 0.323 5.063 4.740 0.000 0.000 0.303 9 N C 1.252 176.983 175.510 0.367 0.000 1.277 9 N CA -0.267 53.006 53.050 0.372 0.000 0.933 9 N CB -0.517 38.157 38.487 0.311 0.000 1.190 9 N HN 0.672 nan 8.380 nan 0.000 0.600 10 T N -3.865 110.887 114.554 0.330 0.000 2.759 10 T HA -0.161 4.189 4.350 0.000 0.000 0.269 10 T C 1.774 176.619 174.700 0.242 0.000 1.042 10 T CA 1.370 63.659 62.100 0.314 0.000 1.140 10 T CB -0.961 68.040 68.868 0.222 0.000 0.864 10 T HN 0.614 nan 8.240 nan 0.000 0.455 11 A N 1.942 124.851 122.820 0.148 0.000 1.883 11 A HA 0.205 4.525 4.320 0.000 0.000 0.217 11 A C 2.790 180.384 177.584 0.017 0.000 1.186 11 A CA 1.860 53.928 52.037 0.053 0.000 0.624 11 A CB -1.702 17.293 19.000 -0.008 0.000 0.822 11 A HN 0.647 nan 8.150 nan 0.000 0.444 12 G N -1.718 107.095 108.800 0.022 0.000 2.446 12 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 12 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 12 G C 1.400 176.270 174.900 -0.050 0.000 1.168 12 G CA 0.969 46.035 45.100 -0.056 0.000 0.771 12 G HN 0.654 nan 8.290 nan 0.000 0.551 13 W N 0.926 122.248 121.300 0.038 0.000 2.342 13 W HA 0.054 4.715 4.660 0.000 0.000 0.297 13 W C 2.776 179.314 176.519 0.032 0.000 1.213 13 W CA 0.925 58.297 57.345 0.044 0.000 1.251 13 W CB -0.238 29.252 29.460 0.050 0.000 1.136 13 W HN 0.217 nan 8.180 nan 0.000 0.526 14 G N 0.484 109.430 108.800 0.243 0.000 2.448 14 G HA2 -0.231 3.729 3.960 0.000 0.000 0.219 14 G HA3 -0.231 3.729 3.960 0.000 0.000 0.219 14 G C 1.245 176.203 174.900 0.097 0.000 1.127 14 G CA 0.847 46.041 45.100 0.156 0.000 0.766 14 G HN 0.404 nan 8.290 nan 0.000 0.552 15 R N -1.133 119.394 120.500 0.045 0.000 2.652 15 R HA 0.633 4.974 4.340 0.000 0.000 0.372 15 R C 0.921 177.238 176.300 0.028 0.000 1.104 15 R CA 0.273 56.386 56.100 0.023 0.000 1.072 15 R CB -0.117 30.154 30.300 -0.048 0.000 1.367 15 R HN 0.374 nan 8.270 nan 0.000 0.577 16 A N 1.181 124.029 122.820 0.046 0.000 2.783 16 A HA -0.267 4.054 4.320 0.000 0.000 0.292 16 A C 0.874 178.366 177.584 -0.152 0.000 1.495 16 A CA 1.294 53.326 52.037 -0.009 0.000 0.787 16 A CB -1.653 17.381 19.000 0.057 0.000 1.017 16 A HN 0.642 nan 8.150 nan 0.000 0.516 17 M N -4.939 114.556 119.600 -0.174 0.000 2.872 17 M HA -0.225 4.255 4.480 0.000 0.000 0.183 17 M C 0.651 176.919 176.300 -0.052 0.000 0.631 17 M CA 1.492 56.682 55.300 -0.184 0.000 0.672 17 M CB -2.542 29.867 32.600 -0.318 0.000 2.432 17 M HN 2.085 nan 8.290 nan 0.000 0.376 18 A N 0.112 122.940 122.820 0.014 0.000 2.488 18 A HA 0.521 4.841 4.320 0.000 0.000 0.249 18 A C 1.689 179.404 177.584 0.218 0.000 1.083 18 A CA 0.813 52.911 52.037 0.102 0.000 0.768 18 A CB -0.301 18.770 19.000 0.119 0.000 1.017 18 A HN 1.823 nan 8.150 nan 0.000 0.496 19 G N 1.368 110.278 108.800 0.182 0.000 2.176 19 G HA2 0.112 4.072 3.960 0.000 0.000 0.253 19 G HA3 0.112 4.072 3.960 0.000 0.000 0.253 19 G C 1.790 176.786 174.900 0.160 0.000 0.979 19 G CA 0.799 46.004 45.100 0.175 0.000 0.641 19 G HN 2.893 nan 8.290 nan 0.000 0.530 20 G N -0.221 108.654 108.800 0.126 0.000 2.622 20 G HA2 -0.017 3.943 3.960 0.000 0.000 0.307 20 G HA3 -0.017 3.943 3.960 0.000 0.000 0.307 20 G C 1.175 176.133 174.900 0.096 0.000 1.226 20 G CA 2.407 47.551 45.100 0.073 0.000 0.997 20 G HN 2.183 nan 8.290 nan 0.000 0.551 21 S N -0.108 115.632 115.700 0.066 0.000 2.588 21 S HA 0.548 5.018 4.470 0.000 0.000 0.245 21 S C 1.600 176.251 174.600 0.085 0.000 1.021 21 S CA 0.506 58.740 58.200 0.056 0.000 1.006 21 S CB 0.340 63.526 63.200 -0.024 0.000 0.830 21 S HN 0.615 nan 8.310 nan 0.000 0.468 22 L N 0.189 121.464 121.223 0.086 0.000 2.558 22 L HA 0.372 4.712 4.340 0.000 0.000 0.225 22 L C 0.088 176.928 176.870 -0.051 0.000 1.128 22 L CA 0.026 54.870 54.840 0.007 0.000 0.868 22 L CB -0.288 41.743 42.059 -0.047 0.000 1.006 22 L HN 0.326 nan 8.230 nan 0.000 0.454 23 F N 1.098 121.040 119.950 -0.013 0.000 2.506 23 F HA 0.147 4.674 4.527 0.000 0.000 0.351 23 F C -1.449 174.345 175.800 -0.009 0.000 1.136 23 F CA -1.924 56.065 58.000 -0.017 0.000 1.298 23 F CB -0.226 38.769 39.000 -0.008 0.000 1.145 23 F HN -0.236 nan 8.300 nan 0.000 0.593 24 P HA -0.138 nan 4.420 nan 0.000 0.257 24 P C -0.566 176.797 177.300 0.105 0.000 1.162 24 P CA 0.663 63.821 63.100 0.096 0.000 0.762 24 P CB 0.098 31.842 31.700 0.073 0.000 0.753 25 N N 0.553 119.309 118.700 0.095 0.000 2.705 25 N HA -0.221 4.519 4.740 0.000 0.000 0.255 25 N C -0.391 175.168 175.510 0.082 0.000 1.008 25 N CA 1.011 54.115 53.050 0.090 0.000 0.742 25 N CB -1.120 37.415 38.487 0.079 0.000 0.906 25 N HN 0.526 nan 8.380 nan 0.000 0.541 26 D N 0.645 121.090 120.400 0.076 0.000 2.443 26 D HA 0.231 4.871 4.640 0.000 0.000 0.221 26 D C -1.055 175.233 176.300 -0.019 0.000 1.097 26 D CA -2.185 51.838 54.000 0.038 0.000 0.865 26 D CB 1.060 41.892 40.800 0.053 0.000 1.034 26 D HN 0.094 nan 8.370 nan 0.000 0.511 27 P HA -0.179 nan 4.420 nan 0.000 0.223 27 P C 1.053 178.156 177.300 -0.327 0.000 1.144 27 P CA 0.708 63.794 63.100 -0.023 0.000 0.783 27 P CB 0.072 31.846 31.700 0.122 0.000 0.771 28 S N -0.272 115.016 115.700 -0.686 0.000 2.500 28 S HA -0.016 4.454 4.470 0.000 0.000 0.239 28 S C 2.086 176.313 174.600 -0.622 0.000 0.989 28 S CA 0.782 58.083 58.200 -1.500 0.000 0.951 28 S CB -1.090 61.555 63.200 -0.926 0.000 0.759 28 S HN 0.163 nan 8.310 nan 0.000 0.523 29 A N 1.684 124.349 122.820 -0.258 0.000 2.070 29 A HA 0.340 4.660 4.320 0.000 0.000 0.220 29 A C 2.460 180.062 177.584 0.030 0.000 1.159 29 A CA 1.280 53.280 52.037 -0.061 0.000 0.656 29 A CB -1.306 17.700 19.000 0.010 0.000 0.800 29 A HN 0.890 nan 8.150 nan 0.000 0.453 30 A N -1.686 121.164 122.820 0.050 0.000 2.032 30 A HA -0.030 4.290 4.320 0.000 0.000 0.221 30 A C 1.817 179.603 177.584 0.338 0.000 1.165 30 A CA 1.865 54.016 52.037 0.189 0.000 0.645 30 A CB -0.440 18.705 19.000 0.242 0.000 0.807 30 A HN 0.813 nan 8.150 nan 0.000 0.453 31 F N -0.706 119.318 119.950 0.123 0.000 2.537 31 F HA 0.180 4.707 4.527 0.000 0.000 0.275 31 F C 1.771 177.550 175.800 -0.035 0.000 0.947 31 F CA 0.549 58.560 58.000 0.018 0.000 1.238 31 F CB -0.170 38.892 39.000 0.102 0.000 1.071 31 F HN 0.084 nan 8.300 nan 0.000 0.749 32 N N 0.679 119.319 118.700 -0.099 0.000 2.069 32 N HA -0.163 4.577 4.740 0.000 0.000 0.191 32 N C -0.033 175.455 175.510 -0.037 0.000 1.031 32 N CA 1.464 54.426 53.050 -0.146 0.000 0.852 32 N CB -0.407 38.056 38.487 -0.040 0.000 1.018 32 N HN 0.233 nan 8.380 nan 0.000 0.423 33 N N -0.577 118.128 118.700 0.008 0.000 2.732 33 N HA 0.123 4.864 4.740 0.000 0.000 0.247 33 N C -2.315 173.245 175.510 0.084 0.000 1.305 33 N CA -1.211 51.869 53.050 0.050 0.000 0.762 33 N CB 1.412 39.932 38.487 0.054 0.000 1.361 33 N HN -0.125 nan 8.380 nan 0.000 0.545 34 P HA -0.149 nan 4.420 nan 0.000 0.218 34 P C 1.109 178.463 177.300 0.089 0.000 1.146 34 P CA 0.949 64.132 63.100 0.138 0.000 0.813 34 P CB 0.383 32.191 31.700 0.180 0.000 0.778 35 A N 0.967 123.830 122.820 0.070 0.000 1.940 35 A HA -0.082 4.238 4.320 0.000 0.000 0.219 35 A C 2.495 180.124 177.584 0.075 0.000 1.176 35 A CA 2.085 54.144 52.037 0.037 0.000 0.631 35 A CB -1.539 17.468 19.000 0.011 0.000 0.814 35 A HN 0.255 nan 8.150 nan 0.000 0.446 36 A N -1.150 121.746 122.820 0.127 0.000 2.178 36 A HA -0.055 4.265 4.320 0.000 0.000 0.218 36 A C 2.071 179.760 177.584 0.175 0.000 1.157 36 A CA 1.557 53.719 52.037 0.208 0.000 0.689 36 A CB -0.552 18.533 19.000 0.142 0.000 0.787 36 A HN 0.578 nan 8.150 nan 0.000 0.465 37 M N -0.684 118.970 119.600 0.089 0.000 2.296 37 M HA -0.095 4.385 4.480 0.000 0.000 0.265 37 M C 2.058 178.351 176.300 -0.012 0.000 1.064 37 M CA 1.200 56.538 55.300 0.062 0.000 1.109 37 M CB -0.133 32.509 32.600 0.070 0.000 1.396 37 M HN 0.456 nan 8.290 nan 0.000 0.430 38 A N -0.907 121.825 122.820 -0.147 0.000 2.216 38 A HA -0.079 4.241 4.320 0.000 0.000 0.214 38 A C 0.995 178.188 177.584 -0.652 0.000 1.160 38 A CA 0.989 52.766 52.037 -0.433 0.000 0.725 38 A CB -0.725 17.881 19.000 -0.657 0.000 0.784 38 A HN 0.569 nan 8.150 nan 0.000 0.472 39 F N -1.042 118.903 119.950 -0.008 0.000 2.654 39 F HA 0.412 4.939 4.527 0.000 0.000 0.303 39 F C 0.247 176.054 175.800 0.011 0.000 1.099 39 F CA -0.534 57.462 58.000 -0.007 0.000 1.270 39 F CB 0.307 39.299 39.000 -0.015 0.000 1.024 39 F HN -0.038 nan 8.300 nan 0.000 0.548 40 I N 2.076 122.718 120.570 0.119 0.000 2.297 40 I HA 0.076 4.246 4.170 0.000 0.000 0.291 40 I C 0.408 176.580 176.117 0.091 0.000 1.033 40 I CA -0.372 60.995 61.300 0.111 0.000 1.253 40 I CB 0.775 38.839 38.000 0.107 0.000 1.396 40 I HN 0.067 nan 8.210 nan 0.000 0.476 41 D N 4.859 125.311 120.400 0.087 0.000 2.378 41 D HA -0.048 4.592 4.640 0.000 0.000 0.227 41 D C 0.012 176.376 176.300 0.107 0.000 1.012 41 D CA 0.518 54.561 54.000 0.071 0.000 0.905 41 D CB 0.003 40.827 40.800 0.039 0.000 0.895 41 D HN 0.368 nan 8.370 nan 0.000 0.532 42 K N -1.440 119.061 120.400 0.167 0.000 2.571 42 K HA 0.451 4.771 4.320 0.000 0.000 0.289 42 K C -0.869 175.897 176.600 0.277 0.000 1.028 42 K CA -0.863 55.631 56.287 0.346 0.000 0.895 42 K CB 0.794 33.460 32.500 0.277 0.000 1.534 42 K HN -0.207 nan 8.250 nan 0.000 0.421 43 R N 0.533 121.188 120.500 0.258 0.000 2.401 43 R HA 0.437 4.777 4.340 0.000 0.000 0.299 43 R C -0.301 176.245 176.300 0.410 0.000 1.064 43 R CA -0.028 56.167 56.100 0.158 0.000 1.000 43 R CB -0.055 30.109 30.300 -0.227 0.000 0.973 43 R HN 0.520 nan 8.270 nan 0.000 0.438 44 I N 1.574 122.394 120.570 0.417 0.000 2.569 44 I HA 0.417 4.587 4.170 0.000 0.000 0.290 44 I C -0.590 175.709 176.117 0.305 0.000 1.088 44 I CA -0.865 60.633 61.300 0.329 0.000 1.047 44 I CB 2.240 40.354 38.000 0.191 0.000 1.237 44 I HN 0.588 nan 8.210 nan 0.000 0.421 45 A N 5.760 128.634 122.820 0.090 0.000 2.343 45 A HA 0.792 5.112 4.320 0.000 0.000 0.316 45 A C -0.940 176.676 177.584 0.053 0.000 1.104 45 A CA -0.464 51.609 52.037 0.061 0.000 0.768 45 A CB 1.886 20.806 19.000 -0.133 0.000 1.213 45 A HN 0.743 nan 8.150 nan 0.000 0.456 46 Q N 1.491 121.365 119.800 0.124 0.000 2.315 46 Q HA 0.618 4.958 4.340 0.000 0.000 0.273 46 Q C -2.407 173.663 176.000 0.117 0.000 1.053 46 Q CA -0.709 55.178 55.803 0.140 0.000 0.817 46 Q CB 2.126 30.998 28.738 0.222 0.000 1.326 46 Q HN 0.764 nan 8.270 nan 0.000 0.423 47 L N 2.323 123.599 121.223 0.088 0.000 2.385 47 L HA 0.686 5.026 4.340 0.000 0.000 0.273 47 L C -1.441 175.482 176.870 0.090 0.000 0.990 47 L CA 0.201 55.073 54.840 0.054 0.000 0.821 47 L CB 2.427 44.499 42.059 0.020 0.000 1.279 47 L HN 0.646 nan 8.230 nan 0.000 0.412 48 T N 4.045 118.653 114.554 0.089 0.000 2.863 48 T HA 0.653 5.003 4.350 0.000 0.000 0.285 48 T C -1.413 173.361 174.700 0.123 0.000 1.009 48 T CA -0.447 61.735 62.100 0.137 0.000 0.989 48 T CB 1.880 70.871 68.868 0.205 0.000 1.004 48 T HN 0.521 nan 8.240 nan 0.000 0.455 49 V N 4.744 124.751 119.914 0.155 0.000 2.524 49 V HA 0.544 4.664 4.120 0.000 0.000 0.297 49 V C -1.377 174.858 176.094 0.234 0.000 1.035 49 V CA -0.713 61.708 62.300 0.202 0.000 0.867 49 V CB 1.373 33.318 31.823 0.203 0.000 1.004 49 V HN 0.856 nan 8.190 nan 0.000 0.426 50 N N 5.001 123.820 118.700 0.198 0.000 2.384 50 N HA 0.448 5.189 4.740 0.000 0.000 0.301 50 N C -1.713 173.834 175.510 0.060 0.000 1.133 50 N CA -0.321 52.764 53.050 0.059 0.000 0.853 50 N CB 2.483 40.887 38.487 -0.139 0.000 1.241 50 N HN 0.782 nan 8.380 nan 0.000 0.502 51 Y N 0.403 120.572 120.300 -0.219 0.000 2.326 51 Y HA 0.527 5.077 4.550 0.000 0.000 0.329 51 Y C -1.121 174.609 175.900 -0.284 0.000 0.973 51 Y CA -0.788 57.021 58.100 -0.486 0.000 1.162 51 Y CB 0.999 38.942 38.460 -0.861 0.000 1.147 51 Y HN 0.631 nan 8.280 nan 0.000 0.456 52 A N 4.661 127.036 122.820 -0.742 0.000 2.276 52 A HA 0.435 4.755 4.320 0.000 0.000 0.316 52 A C -1.313 175.857 177.584 -0.689 0.000 1.229 52 A CA -0.571 51.141 52.037 -0.541 0.000 0.851 52 A CB 0.476 19.262 19.000 -0.357 0.000 1.165 52 A HN 0.750 nan 8.150 nan 0.000 0.513 53 D N 2.700 122.845 120.400 -0.425 0.000 2.414 53 D HA 0.473 5.113 4.640 0.000 0.000 0.232 53 D C -0.670 175.361 176.300 -0.449 0.000 1.070 53 D CA -0.174 53.609 54.000 -0.362 0.000 0.839 53 D CB 0.462 41.253 40.800 -0.015 0.000 1.079 53 D HN 0.215 nan 8.370 nan 0.000 0.521 54 I N 3.013 123.163 120.570 -0.700 0.000 2.406 54 I HA 0.330 4.500 4.170 0.000 0.000 0.290 54 I C -0.189 175.639 176.117 -0.481 0.000 0.999 54 I CA -0.808 60.098 61.300 -0.657 0.000 1.124 54 I CB 1.425 38.831 38.000 -0.990 0.000 1.289 54 I HN 0.412 nan 8.210 nan 0.000 0.441 55 D N 6.637 126.855 120.400 -0.303 0.000 2.256 55 D HA 0.677 5.317 4.640 0.000 0.000 0.240 55 D C -0.906 175.295 176.300 -0.165 0.000 1.062 55 D CA -0.175 53.699 54.000 -0.209 0.000 0.832 55 D CB 1.266 41.977 40.800 -0.147 0.000 1.135 55 D HN 0.352 nan 8.370 nan 0.000 0.484 56 I N 3.278 123.748 120.570 -0.168 0.000 2.534 56 I HA 0.414 4.584 4.170 0.000 0.000 0.288 56 I C -0.336 175.720 176.117 -0.101 0.000 1.077 56 I CA -0.745 60.480 61.300 -0.126 0.000 1.051 56 I CB 1.817 39.693 38.000 -0.206 0.000 1.234 56 I HN 0.160 nan 8.210 nan 0.000 0.425 57 K N 4.628 125.081 120.400 0.089 0.000 2.512 57 K HA 0.523 4.843 4.320 0.000 0.000 0.263 57 K C -1.836 175.017 176.600 0.423 0.000 0.966 57 K CA -0.981 55.439 56.287 0.222 0.000 0.851 57 K CB 3.311 35.882 32.500 0.117 0.000 1.395 57 K HN 0.447 nan 8.250 nan 0.000 0.440 58 Y N 0.855 121.356 120.300 0.335 0.000 2.446 58 Y HA 0.477 5.027 4.550 0.000 0.000 0.345 58 Y C -1.422 174.573 175.900 0.159 0.000 0.984 58 Y CA -0.641 57.594 58.100 0.224 0.000 1.058 58 Y CB 1.984 40.530 38.460 0.143 0.000 1.220 58 Y HN 0.674 nan 8.280 nan 0.000 0.455 59 N N 3.126 121.502 118.700 -0.541 0.000 2.500 59 N HA 0.692 5.432 4.740 0.000 0.000 0.291 59 N C -0.739 174.348 175.510 -0.704 0.000 1.092 59 N CA 0.348 53.173 53.050 -0.375 0.000 0.890 59 N CB 1.910 40.294 38.487 -0.170 0.000 1.466 59 N HN 1.089 nan 8.380 nan 0.000 0.507 60 G N 1.471 110.001 108.800 -0.450 0.000 2.368 60 G HA2 0.101 4.061 3.960 0.000 0.000 0.269 60 G HA3 0.101 4.061 3.960 0.000 0.000 0.269 60 G C -2.044 172.859 174.900 0.005 0.000 1.291 60 G CA -0.678 44.245 45.100 -0.294 0.000 0.903 60 G HN 0.443 nan 8.290 nan 0.000 0.483 61 D N -0.026 120.397 120.400 0.039 0.000 2.414 61 D HA 0.771 5.411 4.640 0.000 0.000 0.241 61 D C 0.015 176.239 176.300 -0.126 0.000 1.008 61 D CA 0.288 54.236 54.000 -0.087 0.000 1.001 61 D CB 2.016 42.692 40.800 -0.208 0.000 1.277 61 D HN 1.070 nan 8.370 nan 0.000 0.538 62 A N 0.443 123.018 122.820 -0.409 0.000 2.520 62 A HA 0.653 4.973 4.320 0.000 0.000 0.298 62 A C -1.936 175.347 177.584 -0.501 0.000 1.051 62 A CA -0.657 51.184 52.037 -0.327 0.000 0.690 62 A CB 1.137 19.945 19.000 -0.320 0.000 1.281 62 A HN 0.468 nan 8.150 nan 0.000 0.402 63 Y N 0.653 120.948 120.300 -0.008 0.000 2.545 63 Y HA 0.518 5.068 4.550 0.000 0.000 0.348 63 Y C 0.171 176.089 175.900 0.030 0.000 1.002 63 Y CA -0.876 57.224 58.100 0.000 0.000 1.039 63 Y CB 1.696 40.155 38.460 -0.001 0.000 1.271 63 Y HN 0.872 nan 8.280 nan 0.000 0.467 64 D N -0.544 119.950 120.400 0.157 0.000 2.451 64 D HA 0.000 4.640 4.640 0.000 0.000 0.259 64 D C 0.799 177.165 176.300 0.109 0.000 1.201 64 D CA -0.548 53.519 54.000 0.111 0.000 1.028 64 D CB 0.086 40.907 40.800 0.034 0.000 1.095 64 D HN 0.671 nan 8.370 nan 0.000 0.539 65 Y N -2.025 118.315 120.300 0.066 0.000 2.483 65 Y HA -0.033 4.517 4.550 0.000 0.000 0.291 65 Y C 1.416 177.341 175.900 0.041 0.000 1.143 65 Y CA 0.935 59.066 58.100 0.053 0.000 1.289 65 Y CB -0.458 38.029 38.460 0.045 0.000 0.983 65 Y HN 0.299 nan 8.280 nan 0.000 0.556 66 Q N 0.443 119.899 119.800 -0.573 0.000 2.280 66 Q HA 0.260 4.600 4.340 0.000 0.000 0.201 66 Q C 1.361 177.255 176.000 -0.176 0.000 0.890 66 Q CA 0.358 55.899 55.803 -0.437 0.000 0.947 66 Q CB 0.656 29.052 28.738 -0.570 0.000 1.081 66 Q HN 0.791 nan 8.270 nan 0.000 0.502 67 G N 1.313 110.062 108.800 -0.084 0.000 2.176 67 G HA2 -0.209 3.751 3.960 0.000 0.000 0.253 67 G HA3 -0.209 3.751 3.960 0.000 0.000 0.253 67 G C -0.072 174.890 174.900 0.102 0.000 0.979 67 G CA -0.240 44.837 45.100 -0.038 0.000 0.641 67 G HN 0.259 nan 8.290 nan 0.000 0.530 68 N N 1.546 120.287 118.700 0.068 0.000 2.530 68 N HA 0.441 5.181 4.740 0.000 0.000 0.277 68 N C -2.648 172.937 175.510 0.126 0.000 1.168 68 N CA -1.233 51.866 53.050 0.081 0.000 0.979 68 N CB 0.950 39.429 38.487 -0.013 0.000 1.141 68 N HN 0.070 nan 8.380 nan 0.000 0.459 69 P HA 0.065 nan 4.420 nan 0.000 0.268 69 P C 0.293 177.522 177.300 -0.117 0.000 1.205 69 P CA 0.063 63.076 63.100 -0.145 0.000 0.771 69 P CB 0.535 32.160 31.700 -0.125 0.000 0.858 70 M N 1.992 121.490 119.600 -0.171 0.000 2.245 70 M HA 0.142 4.622 4.480 0.000 0.000 0.330 70 M C 0.996 177.232 176.300 -0.106 0.000 1.098 70 M CA 0.795 56.025 55.300 -0.116 0.000 1.172 70 M CB -0.049 32.464 32.600 -0.145 0.000 1.467 70 M HN 0.447 nan 8.290 nan 0.000 0.454 71 T N -1.619 112.882 114.554 -0.088 0.000 2.807 71 T HA 0.673 5.023 4.350 0.000 0.000 0.277 71 T C 0.894 175.544 174.700 -0.082 0.000 1.006 71 T CA -0.344 61.703 62.100 -0.089 0.000 1.006 71 T CB 1.399 70.200 68.868 -0.111 0.000 1.274 71 T HN 0.685 nan 8.240 nan 0.000 0.569 72 G N -1.311 107.440 108.800 -0.082 0.000 3.141 72 G HA2 0.488 4.448 3.960 0.000 0.000 0.218 72 G HA3 0.488 4.448 3.960 0.000 0.000 0.218 72 G C 0.996 175.853 174.900 -0.072 0.000 1.170 72 G CA 0.258 45.328 45.100 -0.049 0.000 0.769 72 G HN 1.525 nan 8.290 nan 0.000 0.546 73 G N -0.251 108.450 108.800 -0.164 0.000 2.547 73 G HA2 -0.249 3.711 3.960 0.000 0.000 0.271 73 G HA3 -0.249 3.711 3.960 0.000 0.000 0.271 73 G C -0.329 174.323 174.900 -0.413 0.000 1.209 73 G CA 0.126 45.082 45.100 -0.240 0.000 0.959 73 G HN 0.429 nan 8.290 nan 0.000 0.563 74 Y N -0.420 119.912 120.300 0.053 0.000 2.562 74 Y HA 0.580 5.130 4.550 0.000 0.000 0.343 74 Y C 1.392 177.337 175.900 0.075 0.000 1.025 74 Y CA 0.093 58.225 58.100 0.052 0.000 1.082 74 Y CB 1.679 40.163 38.460 0.039 0.000 1.264 74 Y HN 0.724 nan 8.280 nan 0.000 0.478 75 Q N 1.122 121.066 119.800 0.239 0.000 2.045 75 Q HA -0.186 4.154 4.340 0.000 0.000 0.206 75 Q C 0.139 176.245 176.000 0.178 0.000 0.991 75 Q CA 2.487 58.391 55.803 0.168 0.000 0.851 75 Q CB 0.031 28.848 28.738 0.131 0.000 0.911 75 Q HN 0.664 nan 8.270 nan 0.000 0.418 76 D N -0.919 119.579 120.400 0.163 0.000 3.078 76 D HA 0.351 4.991 4.640 0.000 0.000 0.363 76 D C -0.781 175.556 176.300 0.062 0.000 1.391 76 D CA 0.858 54.928 54.000 0.115 0.000 0.754 76 D CB 0.033 40.885 40.800 0.086 0.000 1.238 76 D HN 0.447 nan 8.370 nan 0.000 0.500 77 G N 1.145 109.997 108.800 0.088 0.000 2.712 77 G HA2 -0.157 3.803 3.960 0.000 0.000 0.683 77 G HA3 -0.157 3.803 3.960 0.000 0.000 0.683 77 G C -2.701 172.025 174.900 -0.290 0.000 1.320 77 G CA -1.056 44.030 45.100 -0.024 0.000 0.847 77 G HN 0.127 nan 8.290 nan 0.000 0.553 78 P HA 0.312 nan 4.420 nan 0.000 0.264 78 P C 1.234 178.277 177.300 -0.429 0.000 1.179 78 P CA 2.469 65.130 63.100 -0.731 0.000 0.763 78 P CB 0.536 32.012 31.700 -0.373 0.000 0.806 79 G N 1.128 109.687 108.800 -0.402 0.000 2.268 79 G HA2 -0.226 3.734 3.960 0.000 0.000 0.240 79 G HA3 -0.226 3.734 3.960 0.000 0.000 0.240 79 G C 0.401 175.257 174.900 -0.074 0.000 1.010 79 G CA 0.397 45.399 45.100 -0.162 0.000 0.618 79 G HN 0.821 nan 8.290 nan 0.000 0.516 80 T N 0.181 114.696 114.554 -0.065 0.000 2.881 80 T HA 0.688 5.038 4.350 0.000 0.000 0.278 80 T C -2.179 172.621 174.700 0.167 0.000 0.982 80 T CA -1.094 61.039 62.100 0.054 0.000 0.989 80 T CB 2.202 71.115 68.868 0.074 0.000 1.058 80 T HN 0.269 nan 8.240 nan 0.000 0.529 81 P HA 0.136 nan 4.420 nan 0.000 0.266 81 P C -0.432 176.987 177.300 0.198 0.000 1.195 81 P CA -0.090 63.103 63.100 0.154 0.000 0.768 81 P CB 0.428 32.185 31.700 0.095 0.000 0.838 82 E N 1.687 121.970 120.200 0.138 0.000 2.373 82 E HA 0.250 4.601 4.350 0.000 0.000 0.267 82 E C -0.077 176.509 176.600 -0.022 0.000 1.032 82 E CA -0.387 56.000 56.400 -0.021 0.000 0.889 82 E CB 0.447 30.095 29.700 -0.087 0.000 0.984 82 E HN 0.404 nan 8.360 nan 0.000 0.425 83 L N 1.404 122.590 121.223 -0.062 0.000 2.334 83 L HA 0.507 4.847 4.340 0.000 0.000 0.270 83 L C 0.723 177.574 176.870 -0.033 0.000 1.018 83 L CA -0.767 54.064 54.840 -0.016 0.000 0.811 83 L CB 1.530 43.598 42.059 0.015 0.000 1.271 83 L HN 0.579 nan 8.230 nan 0.000 0.443 84 G N -0.344 108.455 108.800 -0.002 0.000 2.502 84 G HA2 0.503 4.464 3.960 0.000 0.000 0.305 84 G HA3 0.503 4.464 3.960 0.000 0.000 0.305 84 G C -0.623 174.287 174.900 0.017 0.000 1.190 84 G CA -0.135 44.965 45.100 -0.001 0.000 0.933 84 G HN 0.488 nan 8.290 nan 0.000 0.503 85 T N -1.308 113.257 114.554 0.020 0.000 2.804 85 T HA 0.663 5.013 4.350 0.000 0.000 0.272 85 T C -0.228 174.523 174.700 0.084 0.000 0.986 85 T CA -0.463 61.665 62.100 0.048 0.000 0.999 85 T CB 1.336 70.208 68.868 0.007 0.000 1.307 85 T HN 0.993 nan 8.240 nan 0.000 0.586 86 N N -0.845 117.939 118.700 0.140 0.000 3.308 86 N HA 0.281 5.021 4.740 0.000 0.000 0.276 86 N C -0.852 174.829 175.510 0.285 0.000 1.533 86 N CA -0.438 52.719 53.050 0.179 0.000 0.878 86 N CB 0.201 38.794 38.487 0.176 0.000 1.566 86 N HN 0.491 nan 8.380 nan 0.000 0.546 87 D N -1.974 118.604 120.400 0.298 0.000 2.336 87 D HA 0.201 4.841 4.640 0.000 0.000 0.229 87 D C 1.202 177.817 176.300 0.526 0.000 1.061 87 D CA 0.712 54.968 54.000 0.428 0.000 0.875 87 D CB -0.592 40.397 40.800 0.316 0.000 0.904 87 D HN 1.088 nan 8.370 nan 0.000 0.525 88 G N -0.799 108.265 108.800 0.440 0.000 2.258 88 G HA2 -0.088 3.872 3.960 0.000 0.000 0.233 88 G HA3 -0.088 3.872 3.960 0.000 0.000 0.233 88 G C 1.004 175.985 174.900 0.136 0.000 1.006 88 G CA 0.437 45.638 45.100 0.169 0.000 0.620 88 G HN 1.356 nan 8.290 nan 0.000 0.511 89 G N -0.349 108.546 108.800 0.158 0.000 2.645 89 G HA2 0.150 4.110 3.960 0.000 0.000 0.239 89 G HA3 0.150 4.110 3.960 0.000 0.000 0.239 89 G C -0.147 174.742 174.900 -0.019 0.000 1.331 89 G CA 1.012 46.149 45.100 0.060 0.000 0.890 89 G HN 1.847 nan 8.290 nan 0.000 0.572 90 Q N 0.692 120.442 119.800 -0.084 0.000 2.344 90 Q HA 0.694 5.034 4.340 0.000 0.000 0.253 90 Q C 0.909 176.729 176.000 -0.300 0.000 1.050 90 Q CA 1.152 56.861 55.803 -0.157 0.000 0.912 90 Q CB 0.759 29.434 28.738 -0.105 0.000 1.258 90 Q HN 1.615 nan 8.270 nan 0.000 0.443 91 A N 3.674 126.168 122.820 -0.542 0.000 2.275 91 A HA 0.409 4.729 4.320 0.000 0.000 0.212 91 A C 0.941 178.255 177.584 -0.449 0.000 1.201 91 A CA 0.297 51.862 52.037 -0.787 0.000 0.843 91 A CB -0.174 17.669 19.000 -1.929 0.000 0.873 91 A HN 0.775 nan 8.150 nan 0.000 0.492 92 G N -0.444 108.183 108.800 -0.289 0.000 2.570 92 G HA2 0.480 4.440 3.960 0.000 0.000 0.276 92 G HA3 0.480 4.440 3.960 0.000 0.000 0.276 92 G C -0.143 174.738 174.900 -0.031 0.000 1.346 92 G CA 0.177 45.168 45.100 -0.182 0.000 1.034 92 G HN 0.773 nan 8.290 nan 0.000 0.512 93 F N -3.528 116.313 119.950 -0.183 0.000 2.831 93 F HA 0.766 5.293 4.527 0.000 0.000 0.318 93 F C -0.172 175.511 175.800 -0.194 0.000 1.174 93 F CA -1.144 56.755 58.000 -0.167 0.000 0.918 93 F CB 1.259 40.159 39.000 -0.166 0.000 1.364 93 F HN 0.817 nan 8.300 nan 0.000 0.475 94 G N 0.110 108.899 108.800 -0.018 0.000 2.643 94 G HA2 0.840 4.800 3.960 0.000 0.000 0.305 94 G HA3 0.840 4.800 3.960 0.000 0.000 0.305 94 G C -2.056 172.693 174.900 -0.252 0.000 1.387 94 G CA -0.533 44.381 45.100 -0.311 0.000 0.982 94 G HN 1.283 nan 8.290 nan 0.000 0.501 95 A N 1.247 123.674 122.820 -0.655 0.000 2.572 95 A HA 0.809 5.129 4.320 0.000 0.000 0.295 95 A C -1.857 175.405 177.584 -0.536 0.000 1.072 95 A CA -0.828 51.012 52.037 -0.329 0.000 0.691 95 A CB 1.217 20.221 19.000 0.007 0.000 1.291 95 A HN 0.655 nan 8.150 nan 0.000 0.404 96 W N 0.459 121.744 121.300 -0.025 0.000 2.417 96 W HA 0.646 5.306 4.660 0.000 0.000 0.317 96 W C -0.785 175.739 176.519 0.008 0.000 1.121 96 W CA -0.226 57.148 57.345 0.048 0.000 1.208 96 W CB 1.578 31.101 29.460 0.104 0.000 1.253 96 W HN 0.382 nan 8.180 nan 0.000 0.533 97 L N 6.186 127.548 121.223 0.232 0.000 2.471 97 L HA 0.393 4.733 4.340 0.000 0.000 0.263 97 L C -2.079 174.876 176.870 0.143 0.000 0.985 97 L CA -1.713 53.212 54.840 0.142 0.000 0.868 97 L CB 1.306 43.420 42.059 0.091 0.000 1.203 97 L HN 0.106 nan 8.230 nan 0.000 0.429 98 P HA 0.483 nan 4.420 nan 0.000 0.279 98 P C -0.830 176.466 177.300 -0.007 0.000 1.252 98 P CA -0.327 62.806 63.100 0.056 0.000 0.811 98 P CB 1.955 33.668 31.700 0.022 0.000 1.035 99 T N 0.284 114.807 114.554 -0.051 0.000 3.105 99 T HA 0.601 4.951 4.350 0.000 0.000 0.321 99 T C -0.593 173.924 174.700 -0.305 0.000 1.135 99 T CA -0.492 61.487 62.100 -0.203 0.000 1.053 99 T CB 1.591 70.391 68.868 -0.113 0.000 1.133 99 T HN 0.588 nan 8.240 nan 0.000 0.463 100 G N 1.618 110.102 108.800 -0.527 0.000 2.591 100 G HA2 0.760 4.720 3.960 0.000 0.000 0.306 100 G HA3 0.760 4.720 3.960 0.000 0.000 0.306 100 G C -1.767 172.752 174.900 -0.635 0.000 1.334 100 G CA -0.522 44.333 45.100 -0.408 0.000 0.981 100 G HN 0.461 nan 8.290 nan 0.000 0.491 101 F N 0.558 120.540 119.950 0.053 0.000 2.569 101 F HA 0.688 5.215 4.527 0.000 0.000 0.312 101 F C -0.475 175.373 175.800 0.079 0.000 1.109 101 F CA -1.040 56.998 58.000 0.064 0.000 0.919 101 F CB 2.721 41.769 39.000 0.080 0.000 1.211 101 F HN 0.420 nan 8.300 nan 0.000 0.446 102 L N 3.603 124.993 121.223 0.278 0.000 2.438 102 L HA 0.851 5.191 4.340 0.000 0.000 0.270 102 L C -1.775 175.205 176.870 0.184 0.000 0.972 102 L CA -0.570 54.405 54.840 0.226 0.000 0.831 102 L CB 1.952 44.129 42.059 0.197 0.000 1.273 102 L HN 0.365 nan 8.230 nan 0.000 0.405 103 V N 5.495 125.530 119.914 0.202 0.000 2.487 103 V HA 0.639 4.759 4.120 0.000 0.000 0.298 103 V C -0.812 175.391 176.094 0.182 0.000 1.028 103 V CA -0.614 61.784 62.300 0.163 0.000 0.860 103 V CB 2.024 33.934 31.823 0.145 0.000 0.991 103 V HN 0.490 nan 8.190 nan 0.000 0.427 104 V N 7.094 127.121 119.914 0.188 0.000 2.398 104 V HA 0.360 4.481 4.120 0.000 0.000 0.282 104 V C -2.327 173.863 176.094 0.162 0.000 1.014 104 V CA -1.640 60.757 62.300 0.161 0.000 0.838 104 V CB 1.979 33.918 31.823 0.194 0.000 1.018 104 V HN 0.722 nan 8.190 nan 0.000 0.432 105 P HA 0.274 nan 4.420 nan 0.000 0.267 105 P C 0.567 177.930 177.300 0.104 0.000 1.205 105 P CA 0.201 63.372 63.100 0.118 0.000 0.765 105 P CB 1.776 33.538 31.700 0.104 0.000 0.828 106 I N 1.519 122.171 120.570 0.138 0.000 2.522 106 I HA 0.029 4.199 4.170 0.000 0.000 0.240 106 I C 1.330 177.512 176.117 0.109 0.000 1.078 106 I CA 0.844 62.209 61.300 0.109 0.000 1.422 106 I CB -0.277 37.799 38.000 0.125 0.000 1.188 106 I HN 0.332 nan 8.210 nan 0.000 0.442 107 N N 0.258 119.059 118.700 0.168 0.000 2.890 107 N HA 0.102 4.842 4.740 0.000 0.000 0.317 107 N C -0.397 175.163 175.510 0.084 0.000 1.355 107 N CA -0.382 52.754 53.050 0.142 0.000 0.803 107 N CB 0.896 39.522 38.487 0.231 0.000 1.465 107 N HN -0.051 nan 8.380 nan 0.000 0.591 108 D N -0.355 120.070 120.400 0.041 0.000 2.324 108 D HA 0.094 4.735 4.640 0.000 0.000 0.235 108 D C 0.660 176.892 176.300 -0.114 0.000 1.095 108 D CA 0.662 54.647 54.000 -0.025 0.000 0.871 108 D CB 0.359 41.146 40.800 -0.021 0.000 0.906 108 D HN 0.199 nan 8.370 nan 0.000 0.522 109 R N -1.053 119.379 120.500 -0.114 0.000 2.576 109 R HA 0.173 4.513 4.340 0.000 0.000 0.237 109 R C -0.516 175.488 176.300 -0.492 0.000 0.917 109 R CA 0.032 55.899 56.100 -0.388 0.000 1.002 109 R CB 0.675 30.742 30.300 -0.388 0.000 1.428 109 R HN 0.068 nan 8.270 nan 0.000 0.603 110 F N 0.598 120.557 119.950 0.015 0.000 2.532 110 F HA 0.702 5.229 4.527 0.000 0.000 0.321 110 F C -0.062 175.775 175.800 0.061 0.000 1.089 110 F CA -1.107 56.939 58.000 0.076 0.000 0.926 110 F CB 2.093 41.165 39.000 0.120 0.000 1.168 110 F HN -0.129 nan 8.300 nan 0.000 0.459 111 A N 2.431 125.435 122.820 0.308 0.000 2.498 111 A HA 0.789 5.109 4.320 0.000 0.000 0.298 111 A C -2.188 175.590 177.584 0.323 0.000 1.075 111 A CA -0.556 51.623 52.037 0.236 0.000 0.714 111 A CB 1.335 20.413 19.000 0.130 0.000 1.299 111 A HN 0.593 nan 8.150 nan 0.000 0.407 112 F N 1.139 121.161 119.950 0.119 0.000 2.495 112 F HA 0.729 5.256 4.527 0.000 0.000 0.327 112 F C 0.340 176.220 175.800 0.133 0.000 1.103 112 F CA -0.507 57.562 58.000 0.114 0.000 0.949 112 F CB 2.039 41.087 39.000 0.081 0.000 1.142 112 F HN 0.762 nan 8.300 nan 0.000 0.457 113 G N 5.721 114.184 108.800 -0.561 0.000 2.566 113 G HA2 0.651 4.611 3.960 0.000 0.000 0.311 113 G HA3 0.651 4.611 3.960 0.000 0.000 0.311 113 G C -2.450 172.127 174.900 -0.539 0.000 1.322 113 G CA -0.615 44.269 45.100 -0.359 0.000 0.969 113 G HN 0.566 nan 8.290 nan 0.000 0.490 114 L N 1.321 122.407 121.223 -0.227 0.000 2.401 114 L HA 0.860 5.200 4.340 0.000 0.000 0.266 114 L C 0.100 177.004 176.870 0.057 0.000 0.991 114 L CA -0.654 54.120 54.840 -0.110 0.000 0.818 114 L CB 2.247 44.274 42.059 -0.054 0.000 1.321 114 L HN 0.891 nan 8.230 nan 0.000 0.413 115 S N 2.243 117.961 115.700 0.030 0.000 2.567 115 S HA 0.603 5.073 4.470 0.000 0.000 0.270 115 S C -1.691 172.801 174.600 -0.179 0.000 1.152 115 S CA -0.804 57.359 58.200 -0.062 0.000 0.835 115 S CB 1.903 65.162 63.200 0.099 0.000 1.115 115 S HN 0.609 nan 8.310 nan 0.000 0.459 116 Q N 2.146 121.756 119.800 -0.316 0.000 2.333 116 Q HA 0.672 5.012 4.340 0.000 0.000 0.268 116 Q C -1.730 174.042 176.000 -0.380 0.000 1.007 116 Q CA -0.554 55.086 55.803 -0.272 0.000 0.810 116 Q CB 1.710 30.331 28.738 -0.195 0.000 1.264 116 Q HN 0.732 nan 8.270 nan 0.000 0.452 117 V N 2.763 122.462 119.914 -0.359 0.000 3.141 117 V HA 0.549 4.669 4.120 0.000 0.000 0.312 117 V C -0.659 175.296 176.094 -0.231 0.000 1.157 117 V CA -0.720 61.358 62.300 -0.370 0.000 1.041 117 V CB 2.609 34.025 31.823 -0.680 0.000 1.071 117 V HN 0.597 nan 8.190 nan 0.000 0.441 118 V N 3.344 123.169 119.914 -0.148 0.000 2.315 118 V HA 0.256 4.376 4.120 0.000 0.000 0.265 118 V C -2.031 174.039 176.094 -0.039 0.000 1.019 118 V CA -0.919 61.341 62.300 -0.067 0.000 0.824 118 V CB 1.012 32.830 31.823 -0.009 0.000 1.072 118 V HN 0.764 nan 8.190 nan 0.000 0.448 119 P HA 0.003 nan 4.420 nan 0.000 0.219 119 P C 0.390 177.694 177.300 0.005 0.000 1.150 119 P CA 1.082 64.168 63.100 -0.023 0.000 0.814 119 P CB 0.367 32.065 31.700 -0.004 0.000 0.787 120 M N -1.237 118.385 119.600 0.037 0.000 2.457 120 M HA 0.634 5.114 4.480 0.000 0.000 0.300 120 M C -1.025 175.332 176.300 0.096 0.000 1.141 120 M CA -0.251 55.112 55.300 0.106 0.000 0.901 120 M CB 2.735 35.427 32.600 0.153 0.000 1.687 120 M HN -0.105 nan 8.290 nan 0.000 0.449 121 G N 3.384 112.267 108.800 0.137 0.000 2.617 121 G HA2 0.605 4.565 3.960 0.000 0.000 0.305 121 G HA3 0.605 4.565 3.960 0.000 0.000 0.305 121 G C -2.309 172.638 174.900 0.079 0.000 1.436 121 G CA -0.463 44.676 45.100 0.064 0.000 1.036 121 G HN 0.641 nan 8.290 nan 0.000 0.589 122 M N 1.284 120.860 119.600 -0.040 0.000 2.643 122 M HA 0.835 5.315 4.480 0.000 0.000 0.276 122 M C -1.555 174.570 176.300 -0.291 0.000 1.200 122 M CA -0.889 54.377 55.300 -0.058 0.000 0.863 122 M CB 2.264 34.915 32.600 0.084 0.000 1.711 122 M HN 0.838 nan 8.290 nan 0.000 0.492 123 R N 1.550 121.827 120.500 -0.372 0.000 2.579 123 R HA 0.815 5.155 4.340 0.000 0.000 0.260 123 R C -2.116 174.091 176.300 -0.155 0.000 1.103 123 R CA -0.014 55.811 56.100 -0.458 0.000 0.942 123 R CB 1.593 31.256 30.300 -1.061 0.000 1.251 123 R HN 1.000 nan 8.270 nan 0.000 0.450 124 S N 0.932 116.558 115.700 -0.124 0.000 2.603 124 S HA 0.427 4.898 4.470 0.000 0.000 0.274 124 S C -1.093 173.352 174.600 -0.259 0.000 1.168 124 S CA -0.699 57.382 58.200 -0.198 0.000 0.963 124 S CB 1.816 64.947 63.200 -0.115 0.000 1.078 124 S HN 0.624 nan 8.310 nan 0.000 0.477 125 T N 0.418 114.716 114.554 -0.426 0.000 2.930 125 T HA 0.595 4.945 4.350 0.000 0.000 0.313 125 T C -0.934 173.489 174.700 -0.463 0.000 1.019 125 T CA -0.474 61.452 62.100 -0.290 0.000 1.004 125 T CB -0.227 68.552 68.868 -0.148 0.000 0.987 125 T HN 0.691 nan 8.240 nan 0.000 0.456 126 W N 1.595 122.753 121.300 -0.237 0.000 2.381 126 W HA 0.432 5.092 4.660 0.000 0.000 0.329 126 W C 0.687 177.030 176.519 -0.294 0.000 1.157 126 W CA -0.749 56.284 57.345 -0.520 0.000 1.240 126 W CB 0.591 29.297 29.460 -1.257 0.000 1.199 126 W HN 0.615 nan 8.180 nan 0.000 0.579 127 D N 2.826 123.216 120.400 -0.017 0.000 2.533 127 D HA -0.066 4.574 4.640 0.000 0.000 0.236 127 D C -1.330 175.120 176.300 0.251 0.000 1.137 127 D CA -0.520 53.544 54.000 0.106 0.000 0.867 127 D CB 1.405 42.288 40.800 0.138 0.000 1.170 127 D HN 0.033 nan 8.370 nan 0.000 0.474 128 P HA -0.132 nan 4.420 nan 0.000 0.217 128 P C 0.489 177.960 177.300 0.284 0.000 1.148 128 P CA 1.146 64.399 63.100 0.254 0.000 0.834 128 P CB 0.216 32.009 31.700 0.154 0.000 0.783 129 N N -1.590 117.262 118.700 0.253 0.000 2.273 129 N HA 0.037 4.777 4.740 0.000 0.000 0.231 129 N C -0.139 175.517 175.510 0.243 0.000 1.134 129 N CA -0.531 52.642 53.050 0.205 0.000 0.856 129 N CB -0.093 38.473 38.487 0.133 0.000 1.068 129 N HN 0.138 nan 8.380 nan 0.000 0.510 130 W N 1.460 122.801 121.300 0.068 0.000 2.093 130 W HA 0.171 4.831 4.660 0.000 0.000 0.352 130 W C 1.115 177.631 176.519 -0.005 0.000 1.294 130 W CA -0.514 56.856 57.345 0.043 0.000 1.290 130 W CB 0.229 29.733 29.460 0.072 0.000 1.149 130 W HN 0.119 nan 8.180 nan 0.000 0.606 131 K N 0.634 120.910 120.400 -0.207 0.000 2.281 131 K HA -0.041 4.279 4.320 0.000 0.000 0.203 131 K C 1.391 177.472 176.600 -0.866 0.000 1.046 131 K CA 1.743 57.774 56.287 -0.426 0.000 0.938 131 K CB -0.636 31.713 32.500 -0.252 0.000 0.737 131 K HN 0.581 nan 8.250 nan 0.000 0.458 132 G N 2.068 109.652 108.800 -2.027 0.000 3.434 132 G HA2 -0.014 3.946 3.960 0.000 0.000 0.258 132 G HA3 -0.014 3.946 3.960 0.000 0.000 0.258 132 G C 1.120 175.268 174.900 -1.253 0.000 1.128 132 G CA -0.420 43.497 45.100 -1.972 0.000 0.792 132 G HN 0.420 nan 8.290 nan 0.000 0.539 133 R N -0.008 119.919 120.500 -0.956 0.000 2.200 133 R HA -0.048 4.292 4.340 0.000 0.000 0.234 133 R C 0.752 177.024 176.300 -0.047 0.000 1.127 133 R CA 1.420 57.421 56.100 -0.165 0.000 0.989 133 R CB -0.218 30.093 30.300 0.019 0.000 0.869 133 R HN 0.015 nan 8.270 nan 0.000 0.459 134 D N -0.130 120.187 120.400 -0.138 0.000 2.348 134 D HA -0.041 4.600 4.640 0.000 0.000 0.216 134 D C 0.851 176.922 176.300 -0.382 0.000 0.970 134 D CA 0.836 54.694 54.000 -0.238 0.000 0.889 134 D CB 0.034 40.627 40.800 -0.345 0.000 0.912 134 D HN 0.310 nan 8.370 nan 0.000 0.524 135 F N 0.096 119.974 119.950 -0.120 0.000 2.602 135 F HA 0.443 4.970 4.527 0.000 0.000 0.284 135 F C 0.830 176.661 175.800 0.053 0.000 1.111 135 F CA -0.038 57.929 58.000 -0.055 0.000 1.405 135 F CB 0.623 39.555 39.000 -0.114 0.000 1.121 135 F HN -0.193 nan 8.300 nan 0.000 0.603 136 A N -0.666 122.342 122.820 0.314 0.000 2.590 136 A HA 0.617 4.937 4.320 0.000 0.000 0.296 136 A C -0.595 177.316 177.584 0.546 0.000 1.050 136 A CA -0.377 51.882 52.037 0.370 0.000 0.697 136 A CB 0.388 19.619 19.000 0.386 0.000 1.277 136 A HN -0.128 nan 8.150 nan 0.000 0.411 137 V N 0.269 120.454 119.914 0.452 0.000 3.927 137 V HA 0.317 4.437 4.120 0.000 0.000 0.190 137 V C -0.267 176.053 176.094 0.376 0.000 1.201 137 V CA 0.588 63.161 62.300 0.456 0.000 1.324 137 V CB 0.102 32.130 31.823 0.342 0.000 1.545 137 V HN 0.816 nan 8.190 nan 0.000 0.534 138 D N 0.710 121.289 120.400 0.298 0.000 2.248 138 D HA 0.645 5.285 4.640 0.000 0.000 0.246 138 D C -0.757 175.683 176.300 0.234 0.000 1.027 138 D CA 0.150 54.302 54.000 0.254 0.000 0.853 138 D CB 1.974 42.967 40.800 0.322 0.000 1.243 138 D HN 0.230 nan 8.370 nan 0.000 0.462 139 T N 1.355 116.003 114.554 0.156 0.000 3.011 139 T HA 0.473 4.823 4.350 0.000 0.000 0.303 139 T C -0.755 173.959 174.700 0.024 0.000 0.997 139 T CA -0.765 61.390 62.100 0.092 0.000 1.007 139 T CB 1.645 70.553 68.868 0.066 0.000 1.017 139 T HN 0.151 nan 8.240 nan 0.000 0.443 140 K N 3.336 123.761 120.400 0.042 0.000 2.565 140 K HA 0.738 5.058 4.320 0.000 0.000 0.249 140 K C -2.054 174.511 176.600 -0.058 0.000 0.958 140 K CA -0.706 55.556 56.287 -0.042 0.000 0.806 140 K CB 0.604 33.100 32.500 -0.007 0.000 1.194 140 K HN 0.431 nan 8.250 nan 0.000 0.434 141 I N 2.189 122.685 120.570 -0.123 0.000 2.569 141 I HA 0.494 4.664 4.170 0.000 0.000 0.290 141 I C -1.093 174.977 176.117 -0.080 0.000 1.088 141 I CA -0.416 60.815 61.300 -0.115 0.000 1.047 141 I CB 2.260 40.132 38.000 -0.214 0.000 1.237 141 I HN 0.698 nan 8.210 nan 0.000 0.421 142 E N 3.152 123.325 120.200 -0.046 0.000 2.321 142 E HA 0.700 5.050 4.350 0.000 0.000 0.281 142 E C -1.647 174.948 176.600 -0.009 0.000 0.910 142 E CA -0.500 55.884 56.400 -0.027 0.000 0.770 142 E CB 1.772 31.446 29.700 -0.043 0.000 1.225 142 E HN 0.592 nan 8.360 nan 0.000 0.417 143 T N 4.732 119.287 114.554 0.002 0.000 2.840 143 T HA 0.519 4.869 4.350 0.000 0.000 0.287 143 T C -0.531 174.154 174.700 -0.024 0.000 0.991 143 T CA -0.419 61.680 62.100 -0.003 0.000 0.964 143 T CB 0.424 69.301 68.868 0.015 0.000 0.954 143 T HN 0.348 nan 8.240 nan 0.000 0.438 144 I N 2.233 122.781 120.570 -0.036 0.000 2.509 144 I HA 0.695 4.865 4.170 0.000 0.000 0.293 144 I C 0.480 176.551 176.117 -0.076 0.000 1.020 144 I CA -0.821 60.442 61.300 -0.062 0.000 1.088 144 I CB 2.164 40.134 38.000 -0.050 0.000 1.267 144 I HN 0.718 nan 8.210 nan 0.000 0.430 145 G N 6.160 114.885 108.800 -0.125 0.000 2.571 145 G HA2 0.752 4.713 3.960 0.000 0.000 0.304 145 G HA3 0.752 4.713 3.960 0.000 0.000 0.304 145 G C -1.287 173.528 174.900 -0.143 0.000 1.314 145 G CA -0.572 44.453 45.100 -0.124 0.000 0.975 145 G HN 0.398 nan 8.290 nan 0.000 0.485 146 L N 1.191 122.365 121.223 -0.081 0.000 2.322 146 L HA 0.595 4.936 4.340 0.000 0.000 0.281 146 L C 0.034 176.899 176.870 -0.009 0.000 1.014 146 L CA -0.593 54.213 54.840 -0.057 0.000 0.815 146 L CB 2.222 44.267 42.059 -0.024 0.000 1.247 146 L HN 0.410 nan 8.230 nan 0.000 0.421 147 T N 1.094 115.658 114.554 0.016 0.000 2.908 147 T HA 0.725 5.075 4.350 0.000 0.000 0.290 147 T C -0.169 174.601 174.700 0.117 0.000 1.034 147 T CA -0.680 61.503 62.100 0.138 0.000 1.010 147 T CB 2.096 71.118 68.868 0.257 0.000 1.068 147 T HN 0.747 nan 8.240 nan 0.000 0.481 148 G N 1.076 109.966 108.800 0.150 0.000 2.707 148 G HA2 0.607 4.567 3.960 0.000 0.000 0.299 148 G HA3 0.607 4.567 3.960 0.000 0.000 0.299 148 G C -0.829 174.104 174.900 0.056 0.000 1.442 148 G CA -0.641 44.480 45.100 0.035 0.000 1.009 148 G HN 0.867 nan 8.290 nan 0.000 0.515 149 S N 0.582 116.245 115.700 -0.062 0.000 2.651 149 S HA 0.860 5.330 4.470 0.000 0.000 0.279 149 S C -1.555 173.092 174.600 0.079 0.000 1.148 149 S CA -0.893 57.324 58.200 0.028 0.000 0.837 149 S CB 2.281 65.572 63.200 0.151 0.000 1.138 149 S HN 0.823 nan 8.310 nan 0.000 0.478 150 L N 1.713 123.014 121.223 0.130 0.000 2.422 150 L HA 0.798 5.138 4.340 0.000 0.000 0.264 150 L C -0.651 176.340 176.870 0.202 0.000 0.984 150 L CA 0.069 55.048 54.840 0.232 0.000 0.819 150 L CB 2.371 44.585 42.059 0.259 0.000 1.330 150 L HN 1.124 nan 8.230 nan 0.000 0.410 151 S N 2.630 118.470 115.700 0.234 0.000 2.536 151 S HA 0.767 5.237 4.470 0.000 0.000 0.298 151 S C -0.977 173.712 174.600 0.147 0.000 1.083 151 S CA -0.571 57.714 58.200 0.142 0.000 0.995 151 S CB 1.581 64.809 63.200 0.047 0.000 1.058 151 S HN 0.469 nan 8.310 nan 0.000 0.488 152 F N 1.896 121.753 119.950 -0.155 0.000 2.539 152 F HA 0.546 5.073 4.527 0.000 0.000 0.328 152 F C -0.356 175.243 175.800 -0.334 0.000 1.148 152 F CA -0.738 57.030 58.000 -0.387 0.000 0.940 152 F CB 1.517 40.325 39.000 -0.320 0.000 1.194 152 F HN 0.769 nan 8.300 nan 0.000 0.438 153 K N 5.391 125.173 120.400 -1.029 0.000 2.316 153 K HA 0.357 4.677 4.320 0.000 0.000 0.289 153 K C -0.091 175.938 176.600 -0.951 0.000 1.070 153 K CA -0.309 55.487 56.287 -0.818 0.000 0.928 153 K CB 1.162 33.264 32.500 -0.663 0.000 1.039 153 K HN 0.683 nan 8.250 nan 0.000 0.480 154 V N 3.406 123.056 119.914 -0.441 0.000 2.426 154 V HA -0.019 4.101 4.120 0.000 0.000 0.242 154 V C 0.646 176.713 176.094 -0.045 0.000 1.036 154 V CA 0.920 63.134 62.300 -0.144 0.000 1.044 154 V CB -0.352 31.625 31.823 0.257 0.000 0.688 154 V HN 0.775 nan 8.190 nan 0.000 0.462 155 N N -0.806 117.927 118.700 0.054 0.000 3.102 155 N HA 0.291 5.032 4.740 0.000 0.000 0.299 155 N C -0.382 175.201 175.510 0.122 0.000 1.482 155 N CA -0.555 52.552 53.050 0.095 0.000 0.785 155 N CB 0.879 39.475 38.487 0.181 0.000 1.680 155 N HN 0.003 nan 8.380 nan 0.000 0.594 156 D N -0.013 120.477 120.400 0.150 0.000 2.340 156 D HA 0.112 4.752 4.640 0.000 0.000 0.220 156 D C -0.012 176.464 176.300 0.295 0.000 1.039 156 D CA 0.506 54.633 54.000 0.212 0.000 0.866 156 D CB 0.243 41.117 40.800 0.124 0.000 0.913 156 D HN 0.323 nan 8.370 nan 0.000 0.523 157 N N -0.250 118.638 118.700 0.312 0.000 2.143 157 N HA 0.060 4.800 4.740 0.000 0.000 0.222 157 N C -0.541 175.313 175.510 0.573 0.000 1.264 157 N CA -0.166 53.073 53.050 0.316 0.000 0.897 157 N CB 1.551 40.202 38.487 0.274 0.000 1.092 157 N HN 0.040 nan 8.380 nan 0.000 0.516 158 F N 1.540 121.709 119.950 0.365 0.000 2.650 158 F HA 0.515 5.042 4.527 0.000 0.000 0.310 158 F C -1.239 174.693 175.800 0.220 0.000 1.112 158 F CA -0.741 57.454 58.000 0.323 0.000 0.986 158 F CB 1.522 40.644 39.000 0.202 0.000 1.285 158 F HN -0.060 nan 8.300 nan 0.000 0.440 159 S N 4.920 120.268 115.700 -0.587 0.000 2.596 159 S HA 0.900 5.370 4.470 0.000 0.000 0.270 159 S C -1.968 172.284 174.600 -0.579 0.000 1.155 159 S CA -0.922 57.001 58.200 -0.460 0.000 0.827 159 S CB 2.034 65.057 63.200 -0.295 0.000 1.130 159 S HN 0.743 nan 8.310 nan 0.000 0.467 160 L N 0.235 121.313 121.223 -0.242 0.000 2.309 160 L HA 0.956 5.296 4.340 0.000 0.000 0.261 160 L C 0.280 177.152 176.870 0.002 0.000 1.021 160 L CA -0.835 53.946 54.840 -0.099 0.000 0.823 160 L CB 2.397 44.477 42.059 0.036 0.000 1.366 160 L HN 1.068 nan 8.230 nan 0.000 0.423 161 G N 0.074 108.892 108.800 0.030 0.000 2.718 161 G HA2 0.792 4.752 3.960 0.000 0.000 0.295 161 G HA3 0.792 4.752 3.960 0.000 0.000 0.295 161 G C -2.058 172.850 174.900 0.013 0.000 1.421 161 G CA -0.267 44.861 45.100 0.047 0.000 0.902 161 G HN 0.812 nan 8.290 nan 0.000 0.501 162 A N -0.525 122.279 122.820 -0.027 0.000 2.574 162 A HA 1.023 5.344 4.320 0.000 0.000 0.297 162 A C -0.147 177.251 177.584 -0.310 0.000 1.062 162 A CA -0.015 51.927 52.037 -0.159 0.000 0.686 162 A CB 1.904 20.861 19.000 -0.072 0.000 1.285 162 A HN 2.225 nan 8.150 nan 0.000 0.403 163 G N -1.064 107.271 108.800 -0.774 0.000 2.660 163 G HA2 0.697 4.657 3.960 0.000 0.000 0.290 163 G HA3 0.697 4.657 3.960 0.000 0.000 0.290 163 G C -1.801 172.573 174.900 -0.876 0.000 1.432 163 G CA 0.025 44.594 45.100 -0.886 0.000 0.807 163 G HN 1.878 nan 8.290 nan 0.000 0.485 164 V N 0.598 120.325 119.914 -0.312 0.000 2.735 164 V HA 0.830 4.951 4.120 0.000 0.000 0.310 164 V C -0.948 175.201 176.094 0.091 0.000 1.061 164 V CA -1.036 61.129 62.300 -0.225 0.000 0.913 164 V CB 1.467 33.175 31.823 -0.192 0.000 1.005 164 V HN 0.879 nan 8.190 nan 0.000 0.428 165 I N 6.752 127.369 120.570 0.078 0.000 2.436 165 I HA 0.538 4.708 4.170 0.000 0.000 0.289 165 I C -1.246 174.864 176.117 -0.012 0.000 1.010 165 I CA -0.818 60.574 61.300 0.154 0.000 1.098 165 I CB 1.548 39.723 38.000 0.293 0.000 1.266 165 I HN 0.511 nan 8.210 nan 0.000 0.434 166 I N 7.407 127.973 120.570 -0.007 0.000 2.307 166 I HA 0.318 4.488 4.170 0.000 0.000 0.289 166 I C -0.016 176.090 176.117 -0.019 0.000 1.021 166 I CA -0.171 61.115 61.300 -0.023 0.000 1.224 166 I CB 0.968 38.962 38.000 -0.010 0.000 1.376 166 I HN 0.621 nan 8.210 nan 0.000 0.470 167 Q N 7.046 126.837 119.800 -0.015 0.000 2.274 167 Q HA 0.457 4.797 4.340 0.000 0.000 0.260 167 Q C -1.120 174.876 176.000 -0.007 0.000 0.974 167 Q CA -0.819 54.976 55.803 -0.013 0.000 0.876 167 Q CB 2.357 31.095 28.738 0.000 0.000 1.297 167 Q HN 0.600 nan 8.270 nan 0.000 0.446 168 R N 1.707 122.200 120.500 -0.011 0.000 2.476 168 R HA 0.508 4.848 4.340 0.000 0.000 0.305 168 R C -1.561 174.736 176.300 -0.004 0.000 0.965 168 R CA -0.107 55.989 56.100 -0.005 0.000 0.867 168 R CB 1.388 31.682 30.300 -0.009 0.000 1.176 168 R HN 0.559 nan 8.270 nan 0.000 0.447 169 T N 2.938 117.494 114.554 0.004 0.000 2.829 169 T HA 0.535 4.885 4.350 0.000 0.000 0.280 169 T C -0.935 173.769 174.700 0.005 0.000 0.999 169 T CA -0.629 61.474 62.100 0.005 0.000 0.983 169 T CB 1.315 70.191 68.868 0.014 0.000 0.968 169 T HN 0.665 nan 8.240 nan 0.000 0.446 170 S N 1.577 117.278 115.700 0.002 0.000 2.500 170 S HA 0.898 5.368 4.470 0.000 0.000 0.301 170 S C -0.278 174.328 174.600 0.010 0.000 1.092 170 S CA -0.858 57.349 58.200 0.012 0.000 1.030 170 S CB 1.938 65.144 63.200 0.010 0.000 1.031 170 S HN 0.995 nan 8.310 nan 0.000 0.483 171 G N 1.133 109.953 108.800 0.033 0.000 2.667 171 G HA2 0.691 4.651 3.960 0.000 0.000 0.298 171 G HA3 0.691 4.651 3.960 0.000 0.000 0.298 171 G C -2.013 172.957 174.900 0.116 0.000 1.377 171 G CA -0.764 44.354 45.100 0.029 0.000 0.964 171 G HN 0.777 nan 8.290 nan 0.000 0.493 172 F N 1.653 121.575 119.950 -0.047 0.000 2.581 172 F HA 0.725 5.252 4.527 0.000 0.000 0.311 172 F C -1.329 174.465 175.800 -0.010 0.000 1.113 172 F CA -0.739 57.250 58.000 -0.017 0.000 0.935 172 F CB 2.385 41.374 39.000 -0.018 0.000 1.232 172 F HN 0.462 nan 8.300 nan 0.000 0.445 173 V N 4.463 123.863 119.914 -0.858 0.000 2.733 173 V HA 0.638 4.758 4.120 0.000 0.000 0.306 173 V C -1.141 174.562 176.094 -0.652 0.000 1.084 173 V CA -0.457 61.548 62.300 -0.492 0.000 0.905 173 V CB 2.290 33.982 31.823 -0.218 0.000 1.010 173 V HN 0.920 nan 8.190 nan 0.000 0.424 174 S N 4.558 120.112 115.700 -0.243 0.000 2.568 174 S HA 0.931 5.401 4.470 0.000 0.000 0.293 174 S C -1.056 173.587 174.600 0.072 0.000 1.089 174 S CA -0.658 57.510 58.200 -0.054 0.000 0.945 174 S CB 2.403 65.726 63.200 0.206 0.000 1.077 174 S HN 0.869 nan 8.310 nan 0.000 0.485 175 Q N 1.035 120.882 119.800 0.079 0.000 2.545 175 Q HA 0.328 4.668 4.340 0.000 0.000 0.273 175 Q C -1.883 174.158 176.000 0.070 0.000 0.975 175 Q CA -0.564 55.293 55.803 0.090 0.000 0.876 175 Q CB 1.448 30.206 28.738 0.033 0.000 1.472 175 Q HN 0.840 nan 8.270 nan 0.000 0.389 176 N N 2.252 120.994 118.700 0.070 0.000 2.530 176 N HA 0.421 5.161 4.740 0.000 0.000 0.273 176 N C -1.385 174.104 175.510 -0.034 0.000 1.173 176 N CA 0.084 53.162 53.050 0.047 0.000 0.967 176 N CB 0.653 39.175 38.487 0.058 0.000 1.109 176 N HN 0.508 nan 8.380 nan 0.000 0.453 177 L N 1.678 122.873 121.223 -0.046 0.000 2.365 177 L HA 0.383 4.723 4.340 0.000 0.000 0.273 177 L C -0.752 176.068 176.870 -0.083 0.000 1.000 177 L CA -0.882 53.907 54.840 -0.086 0.000 0.819 177 L CB 1.845 43.849 42.059 -0.092 0.000 1.284 177 L HN 0.541 nan 8.230 nan 0.000 0.418 178 D N 3.272 123.627 120.400 -0.076 0.000 2.458 178 D HA 0.256 4.896 4.640 0.000 0.000 0.258 178 D C 0.982 177.256 176.300 -0.044 0.000 1.134 178 D CA -0.354 53.623 54.000 -0.038 0.000 0.915 178 D CB 1.064 41.868 40.800 0.007 0.000 1.028 178 D HN 0.422 nan 8.370 nan 0.000 0.508 179 L N 2.325 123.488 121.223 -0.100 0.000 2.043 179 L HA -0.245 4.095 4.340 0.000 0.000 0.212 179 L C 1.633 178.415 176.870 -0.146 0.000 1.075 179 L CA 1.183 55.931 54.840 -0.152 0.000 0.752 179 L CB -0.517 41.388 42.059 -0.257 0.000 0.891 179 L HN 0.445 nan 8.230 nan 0.000 0.432 180 Y N 0.120 120.351 120.300 -0.116 0.000 2.181 180 Y HA -0.197 4.353 4.550 0.000 0.000 0.288 180 Y C 2.675 178.591 175.900 0.027 0.000 1.146 180 Y CA 1.102 59.111 58.100 -0.152 0.000 1.164 180 Y CB -0.707 37.673 38.460 -0.134 0.000 0.982 180 Y HN 0.118 nan 8.280 nan 0.000 0.515 181 A N -1.101 121.825 122.820 0.176 0.000 1.930 181 A HA -0.162 4.158 4.320 0.000 0.000 0.217 181 A C 2.452 179.964 177.584 -0.120 0.000 1.175 181 A CA 1.926 53.967 52.037 0.005 0.000 0.627 181 A CB -0.925 18.136 19.000 0.102 0.000 0.815 181 A HN 0.380 nan 8.150 nan 0.000 0.443 182 S N -0.089 115.602 115.700 -0.016 0.000 2.368 182 S HA -0.020 4.450 4.470 0.000 0.000 0.225 182 S C 2.312 176.996 174.600 0.140 0.000 1.030 182 S CA 1.124 59.356 58.200 0.052 0.000 0.999 182 S CB -0.445 62.782 63.200 0.047 0.000 0.844 182 S HN 0.788 nan 8.310 nan 0.000 0.459 183 A N 1.803 124.686 122.820 0.105 0.000 1.877 183 A HA 0.080 4.400 4.320 0.000 0.000 0.216 183 A C 2.389 180.044 177.584 0.119 0.000 1.186 183 A CA 1.734 53.842 52.037 0.117 0.000 0.620 183 A CB -1.230 17.858 19.000 0.147 0.000 0.822 183 A HN 0.520 nan 8.150 nan 0.000 0.443 184 A N -0.029 122.878 122.820 0.145 0.000 1.986 184 A HA -0.207 4.113 4.320 0.000 0.000 0.220 184 A C 1.763 179.244 177.584 -0.170 0.000 1.171 184 A CA 1.788 53.782 52.037 -0.071 0.000 0.640 184 A CB -0.529 18.275 19.000 -0.326 0.000 0.811 184 A HN 0.599 nan 8.150 nan 0.000 0.451 185 N N -0.061 118.535 118.700 -0.174 0.000 2.280 185 N HA 0.023 4.763 4.740 0.000 0.000 0.192 185 N C 0.459 175.934 175.510 -0.059 0.000 1.109 185 N CA 0.695 53.687 53.050 -0.096 0.000 0.855 185 N CB 0.181 38.627 38.487 -0.069 0.000 0.974 185 N HN 0.594 nan 8.380 nan 0.000 0.482 186 S N 1.384 116.987 115.700 -0.161 0.000 2.603 186 S HA 0.249 4.719 4.470 0.000 0.000 0.268 186 S C -1.424 172.972 174.600 -0.341 0.000 1.317 186 S CA -0.867 57.029 58.200 -0.506 0.000 1.012 186 S CB 1.651 64.356 63.200 -0.825 0.000 0.926 186 S HN 0.011 nan 8.310 nan 0.000 0.539 187 P HA 0.186 nan 4.420 nan 0.000 0.245 187 P C 0.888 178.086 177.300 -0.170 0.000 1.206 187 P CA 0.681 63.666 63.100 -0.193 0.000 0.781 187 P CB -0.221 31.398 31.700 -0.135 0.000 0.994 188 G N -1.260 107.403 108.800 -0.228 0.000 2.945 188 G HA2 0.174 4.134 3.960 0.000 0.000 0.225 188 G HA3 0.174 4.134 3.960 0.000 0.000 0.225 188 G C 1.075 175.914 174.900 -0.101 0.000 1.046 188 G CA 0.085 45.099 45.100 -0.142 0.000 0.842 188 G HN 0.100 nan 8.290 nan 0.000 0.543 189 M N 1.370 120.902 119.600 -0.115 0.000 2.504 189 M HA 0.272 4.752 4.480 0.000 0.000 0.370 189 M C 1.124 177.440 176.300 0.026 0.000 1.110 189 M CA -0.246 55.046 55.300 -0.013 0.000 0.938 189 M CB 1.632 34.244 32.600 0.019 0.000 1.460 189 M HN 0.164 nan 8.290 nan 0.000 0.535 190 G N -0.728 108.043 108.800 -0.049 0.000 2.588 190 G HA2 0.496 4.456 3.960 0.000 0.000 0.278 190 G HA3 0.496 4.456 3.960 0.000 0.000 0.278 190 G C 0.825 175.676 174.900 -0.082 0.000 1.307 190 G CA 0.580 45.641 45.100 -0.065 0.000 1.016 190 G HN 0.482 nan 8.290 nan 0.000 0.503 191 G N -1.452 107.280 108.800 -0.112 0.000 2.424 191 G HA2 -0.219 3.741 3.960 0.000 0.000 0.207 191 G HA3 -0.219 3.741 3.960 0.000 0.000 0.207 191 G C 0.321 175.109 174.900 -0.186 0.000 1.061 191 G CA 0.113 45.144 45.100 -0.115 0.000 0.657 191 G HN 0.783 nan 8.290 nan 0.000 0.508 192 I N 3.907 124.263 120.570 -0.357 0.000 2.330 192 I HA 0.332 4.502 4.170 0.000 0.000 0.289 192 I C -1.908 173.795 176.117 -0.690 0.000 1.001 192 I CA -2.179 58.795 61.300 -0.543 0.000 1.193 192 I CB 2.014 39.561 38.000 -0.754 0.000 1.345 192 I HN -0.015 nan 8.210 nan 0.000 0.461 193 P HA 0.065 nan 4.420 nan 0.000 0.241 193 P C -0.496 176.788 177.300 -0.028 0.000 1.760 193 P CA -0.185 62.872 63.100 -0.072 0.000 1.081 193 P CB -0.544 31.154 31.700 -0.004 0.000 1.975 194 F N 4.165 124.194 119.950 0.131 0.000 2.602 194 F HA 0.082 4.609 4.527 0.000 0.000 0.367 194 F C -0.884 174.980 175.800 0.106 0.000 1.126 194 F CA -1.870 56.139 58.000 0.015 0.000 1.321 194 F CB -0.874 38.116 39.000 -0.017 0.000 1.094 194 F HN 0.242 nan 8.300 nan 0.000 0.594 195 P HA 0.246 nan 4.420 nan 0.000 0.271 195 P C -0.862 176.556 177.300 0.198 0.000 1.218 195 P CA -0.363 62.819 63.100 0.137 0.000 0.780 195 P CB 0.974 32.715 31.700 0.068 0.000 0.901 196 A N 2.041 124.972 122.820 0.186 0.000 2.304 196 A HA 0.413 4.733 4.320 0.000 0.000 0.271 196 A C 0.980 178.646 177.584 0.136 0.000 1.091 196 A CA 0.107 52.264 52.037 0.200 0.000 0.812 196 A CB -0.617 18.483 19.000 0.167 0.000 1.056 196 A HN 0.584 nan 8.150 nan 0.000 0.489 197 S N 0.015 115.790 115.700 0.126 0.000 3.476 197 S HA -0.186 4.285 4.470 0.000 0.000 0.309 197 S C 0.879 175.590 174.600 0.185 0.000 1.222 197 S CA 1.470 59.729 58.200 0.098 0.000 0.922 197 S CB -1.688 61.525 63.200 0.023 0.000 1.023 197 S HN 0.858 nan 8.310 nan 0.000 0.591 198 N N 1.217 120.053 118.700 0.228 0.000 2.349 198 N HA 0.099 4.839 4.740 0.000 0.000 0.180 198 N C 0.700 176.328 175.510 0.197 0.000 1.024 198 N CA 1.053 54.267 53.050 0.272 0.000 0.869 198 N CB 0.126 38.709 38.487 0.160 0.000 1.022 198 N HN 0.636 nan 8.380 nan 0.000 0.433 199 S N -0.082 115.744 115.700 0.210 0.000 2.554 199 S HA 0.687 5.157 4.470 0.000 0.000 0.278 199 S C -0.209 174.374 174.600 -0.028 0.000 1.242 199 S CA -0.678 57.562 58.200 0.067 0.000 1.051 199 S CB 1.442 64.643 63.200 0.002 0.000 0.986 199 S HN 0.233 nan 8.310 nan 0.000 0.502 200 S N 0.406 116.005 115.700 -0.167 0.000 2.570 200 S HA 0.733 5.203 4.470 0.000 0.000 0.286 200 S C -0.958 173.318 174.600 -0.541 0.000 1.143 200 S CA -0.567 57.469 58.200 -0.273 0.000 0.921 200 S CB 0.765 63.828 63.200 -0.227 0.000 1.108 200 S HN 1.893 nan 8.310 nan 0.000 0.456 201 A N 1.973 124.592 122.820 -0.335 0.000 2.520 201 A HA 0.787 5.107 4.320 0.000 0.000 0.298 201 A C -1.409 176.174 177.584 -0.003 0.000 1.051 201 A CA -0.763 51.121 52.037 -0.256 0.000 0.690 201 A CB 1.552 20.459 19.000 -0.154 0.000 1.281 201 A HN 1.467 nan 8.150 nan 0.000 0.402 202 L N 2.432 123.741 121.223 0.143 0.000 2.260 202 L HA 0.657 4.998 4.340 0.000 0.000 0.289 202 L C 0.028 177.005 176.870 0.178 0.000 1.057 202 L CA -0.276 54.695 54.840 0.218 0.000 0.811 202 L CB 0.818 43.084 42.059 0.344 0.000 1.184 202 L HN 0.798 nan 8.230 nan 0.000 0.429 203 M N 5.998 125.660 119.600 0.104 0.000 2.185 203 M HA 0.424 4.904 4.480 0.000 0.000 0.357 203 M C -0.893 175.444 176.300 0.061 0.000 1.260 203 M CA 0.554 55.896 55.300 0.069 0.000 1.124 203 M CB 0.335 32.923 32.600 -0.021 0.000 1.600 203 M HN 0.541 nan 8.290 nan 0.000 0.467 204 R N 3.805 124.356 120.500 0.085 0.000 2.532 204 R HA 0.721 5.061 4.340 0.000 0.000 0.297 204 R C -1.646 174.626 176.300 -0.047 0.000 0.984 204 R CA -0.913 55.180 56.100 -0.011 0.000 0.884 204 R CB 1.916 32.344 30.300 0.215 0.000 1.182 204 R HN 0.593 nan 8.270 nan 0.000 0.442 205 V N 2.926 122.647 119.914 -0.321 0.000 2.444 205 V HA 0.388 4.508 4.120 0.000 0.000 0.294 205 V C -0.553 175.427 176.094 -0.189 0.000 1.022 205 V CA -0.846 61.363 62.300 -0.153 0.000 0.850 205 V CB 1.762 33.502 31.823 -0.139 0.000 0.992 205 V HN 0.581 nan 8.190 nan 0.000 0.426 206 K N 4.604 125.049 120.400 0.075 0.000 2.502 206 K HA 0.766 5.086 4.320 0.000 0.000 0.254 206 K C -1.079 175.591 176.600 0.116 0.000 0.947 206 K CA -0.433 55.977 56.287 0.205 0.000 0.834 206 K CB 1.727 34.428 32.500 0.334 0.000 1.112 206 K HN 0.663 nan 8.250 nan 0.000 0.427 207 V N -0.647 119.313 119.914 0.077 0.000 3.078 207 V HA 0.744 4.864 4.120 0.000 0.000 0.311 207 V C -1.266 174.848 176.094 0.033 0.000 1.138 207 V CA -0.738 61.581 62.300 0.031 0.000 1.007 207 V CB 2.310 34.135 31.823 0.003 0.000 1.045 207 V HN 0.789 nan 8.190 nan 0.000 0.432 208 D N 1.201 121.610 120.400 0.016 0.000 2.599 208 D HA 0.558 5.198 4.640 0.000 0.000 0.252 208 D C -1.565 174.741 176.300 0.010 0.000 1.232 208 D CA -0.383 53.627 54.000 0.016 0.000 0.819 208 D CB 2.698 43.511 40.800 0.022 0.000 1.401 208 D HN 0.791 nan 8.370 nan 0.000 0.429 209 N N -0.759 117.948 118.700 0.012 0.000 2.815 209 N HA 0.306 5.046 4.740 0.000 0.000 0.253 209 N C -2.148 173.369 175.510 0.013 0.000 1.202 209 N CA -0.225 52.833 53.050 0.013 0.000 0.925 209 N CB 1.994 40.491 38.487 0.017 0.000 1.622 209 N HN 0.156 nan 8.380 nan 0.000 0.497 210 T N 1.213 115.776 114.554 0.014 0.000 2.841 210 T HA 0.762 5.112 4.350 0.000 0.000 0.285 210 T C -1.145 173.564 174.700 0.016 0.000 0.991 210 T CA -0.556 61.551 62.100 0.012 0.000 0.966 210 T CB 0.792 69.666 68.868 0.010 0.000 0.962 210 T HN 0.642 nan 8.240 nan 0.000 0.438 211 S N 3.001 118.710 115.700 0.014 0.000 2.596 211 S HA 0.824 5.294 4.470 0.000 0.000 0.270 211 S C -3.430 171.169 174.600 -0.001 0.000 1.155 211 S CA -1.659 56.552 58.200 0.019 0.000 0.827 211 S CB 1.865 65.085 63.200 0.034 0.000 1.130 211 S HN 0.331 nan 8.310 nan 0.000 0.467 212 P HA 0.651 nan 4.420 nan 0.000 0.286 212 P C -0.384 176.819 177.300 -0.161 0.000 1.261 212 P CA -0.202 62.829 63.100 -0.116 0.000 0.821 212 P CB 1.197 32.830 31.700 -0.113 0.000 1.013 213 G N 0.729 109.332 108.800 -0.327 0.000 2.619 213 G HA2 0.726 4.686 3.960 0.000 0.000 0.296 213 G HA3 0.726 4.686 3.960 0.000 0.000 0.296 213 G C -1.884 172.708 174.900 -0.513 0.000 1.334 213 G CA -0.505 44.470 45.100 -0.209 0.000 0.934 213 G HN 0.260 nan 8.290 nan 0.000 0.476 214 F N -0.033 119.996 119.950 0.132 0.000 2.563 214 F HA 0.786 5.313 4.527 0.000 0.000 0.316 214 F C -0.257 175.578 175.800 0.058 0.000 1.076 214 F CA -0.746 57.276 58.000 0.038 0.000 0.921 214 F CB 2.501 41.488 39.000 -0.022 0.000 1.209 214 F HN 0.574 nan 8.300 nan 0.000 0.462 215 F N 0.176 120.110 119.950 -0.027 0.000 2.662 215 F HA 0.981 5.508 4.527 0.000 0.000 0.312 215 F C -1.100 174.587 175.800 -0.188 0.000 1.113 215 F CA -1.586 56.214 58.000 -0.334 0.000 0.951 215 F CB 1.197 39.617 39.000 -0.965 0.000 1.344 215 F HN 0.685 nan 8.300 nan 0.000 0.462 216 A N 0.258 123.045 122.820 -0.056 0.000 2.602 216 A HA 1.002 5.322 4.320 0.000 0.000 0.290 216 A C -0.863 176.744 177.584 0.037 0.000 1.114 216 A CA -0.403 51.625 52.037 -0.015 0.000 0.683 216 A CB 1.379 20.402 19.000 0.038 0.000 1.281 216 A HN 2.044 nan 8.150 nan 0.000 0.416 217 G N -1.588 107.252 108.800 0.067 0.000 2.623 217 G HA2 0.849 4.809 3.960 0.000 0.000 0.290 217 G HA3 0.849 4.809 3.960 0.000 0.000 0.290 217 G C -1.073 173.887 174.900 0.101 0.000 1.437 217 G CA 0.275 45.430 45.100 0.093 0.000 0.798 217 G HN 2.086 nan 8.290 nan 0.000 0.488 218 A N -0.645 122.260 122.820 0.142 0.000 2.486 218 A HA 0.848 5.168 4.320 0.000 0.000 0.300 218 A C -1.366 176.277 177.584 0.098 0.000 1.048 218 A CA -0.585 51.478 52.037 0.043 0.000 0.696 218 A CB 2.090 21.195 19.000 0.174 0.000 1.278 218 A HN 1.495 nan 8.150 nan 0.000 0.405 219 V N 1.094 120.996 119.914 -0.020 0.000 2.656 219 V HA 0.677 4.797 4.120 0.000 0.000 0.307 219 V C -1.425 174.850 176.094 0.300 0.000 1.051 219 V CA -0.301 62.097 62.300 0.163 0.000 0.893 219 V CB 1.994 33.937 31.823 0.200 0.000 0.999 219 V HN 0.963 nan 8.190 nan 0.000 0.426 220 W N 5.020 126.416 121.300 0.161 0.000 2.647 220 W HA 0.559 5.219 4.660 0.000 0.000 0.328 220 W C -0.642 175.909 176.519 0.054 0.000 1.018 220 W CA -1.362 56.120 57.345 0.229 0.000 1.245 220 W CB 1.652 31.287 29.460 0.291 0.000 1.356 220 W HN 0.441 nan 8.180 nan 0.000 0.443 221 K N 7.484 127.791 120.400 -0.155 0.000 2.356 221 K HA 0.219 4.539 4.320 0.000 0.000 0.243 221 K C -2.015 174.277 176.600 -0.514 0.000 1.072 221 K CA -1.415 54.639 56.287 -0.388 0.000 1.014 221 K CB 1.840 34.094 32.500 -0.409 0.000 1.523 221 K HN 0.146 nan 8.250 nan 0.000 0.455 222 P HA -0.150 nan 4.420 nan 0.000 0.215 222 P C 0.843 177.933 177.300 -0.350 0.000 1.157 222 P CA 1.255 63.899 63.100 -0.759 0.000 0.863 222 P CB 0.294 31.346 31.700 -1.080 0.000 0.787 223 T N -5.829 108.542 114.554 -0.306 0.000 3.380 223 T HA 0.325 4.675 4.350 0.000 0.000 0.289 223 T C 0.013 174.599 174.700 -0.190 0.000 1.012 223 T CA -0.240 61.740 62.100 -0.200 0.000 0.944 223 T CB -0.703 68.067 68.868 -0.164 0.000 1.172 223 T HN -0.101 nan 8.240 nan 0.000 0.502 224 D N 0.714 120.991 120.400 -0.206 0.000 2.673 224 D HA -0.204 4.436 4.640 0.000 0.000 0.186 224 D C 1.547 177.709 176.300 -0.231 0.000 1.079 224 D CA 1.387 55.272 54.000 -0.192 0.000 1.050 224 D CB -0.472 40.247 40.800 -0.135 0.000 1.118 224 D HN 0.300 nan 8.370 nan 0.000 0.426 225 R N -0.017 120.321 120.500 -0.271 0.000 2.225 225 R HA 0.179 4.519 4.340 0.000 0.000 0.194 225 R C -0.263 175.767 176.300 -0.451 0.000 0.957 225 R CA 0.593 56.454 56.100 -0.398 0.000 1.042 225 R CB 0.371 30.397 30.300 -0.458 0.000 1.004 225 R HN 0.302 nan 8.270 nan 0.000 0.509 226 D N 0.800 121.027 120.400 -0.288 0.000 2.278 226 D HA 0.250 4.890 4.640 0.000 0.000 0.245 226 D C -0.636 175.570 176.300 -0.157 0.000 1.052 226 D CA 0.037 53.962 54.000 -0.124 0.000 0.834 226 D CB 2.460 43.313 40.800 0.089 0.000 1.194 226 D HN -0.224 nan 8.370 nan 0.000 0.481 227 T N 2.278 116.787 114.554 -0.075 0.000 2.847 227 T HA 0.408 4.758 4.350 0.000 0.000 0.291 227 T C 0.174 174.931 174.700 0.095 0.000 0.998 227 T CA -0.530 61.511 62.100 -0.099 0.000 0.967 227 T CB 0.856 69.610 68.868 -0.190 0.000 0.954 227 T HN 0.087 nan 8.240 nan 0.000 0.441 228 L N 2.391 123.681 121.223 0.112 0.000 2.331 228 L HA 0.894 5.234 4.340 0.000 0.000 0.275 228 L C 0.602 177.621 176.870 0.248 0.000 1.022 228 L CA -0.798 54.178 54.840 0.227 0.000 0.812 228 L CB 1.831 44.036 42.059 0.244 0.000 1.257 228 L HN 0.772 nan 8.230 nan 0.000 0.435 229 G N 1.385 110.342 108.800 0.261 0.000 2.719 229 G HA2 0.582 4.542 3.960 0.000 0.000 0.298 229 G HA3 0.582 4.542 3.960 0.000 0.000 0.298 229 G C -2.207 172.883 174.900 0.317 0.000 1.411 229 G CA -0.290 44.964 45.100 0.256 0.000 0.991 229 G HN 0.281 nan 8.290 nan 0.000 0.509 230 F N 2.039 122.087 119.950 0.165 0.000 2.518 230 F HA 0.785 5.312 4.527 0.000 0.000 0.323 230 F C -0.141 175.750 175.800 0.151 0.000 1.129 230 F CA -0.868 57.229 58.000 0.163 0.000 0.920 230 F CB 2.042 41.134 39.000 0.154 0.000 1.160 230 F HN 0.744 nan 8.300 nan 0.000 0.440 231 A N 5.346 127.837 122.820 -0.549 0.000 2.386 231 A HA 0.689 5.009 4.320 0.000 0.000 0.311 231 A C -2.452 174.859 177.584 -0.454 0.000 1.068 231 A CA -0.564 51.275 52.037 -0.330 0.000 0.743 231 A CB 1.020 19.962 19.000 -0.097 0.000 1.258 231 A HN 0.789 nan 8.150 nan 0.000 0.429 232 Y N 1.429 121.503 120.300 -0.376 0.000 2.373 232 Y HA 0.617 5.167 4.550 0.000 0.000 0.336 232 Y C -1.040 174.667 175.900 -0.321 0.000 0.979 232 Y CA -0.555 57.373 58.100 -0.288 0.000 1.080 232 Y CB 1.619 40.016 38.460 -0.104 0.000 1.190 232 Y HN 0.797 nan 8.280 nan 0.000 0.446 233 H N 4.103 122.469 119.070 -1.173 0.000 2.587 233 H HA 0.686 5.242 4.556 0.000 0.000 0.325 233 H C -0.230 174.476 175.328 -1.038 0.000 1.012 233 H CA -0.219 55.251 56.048 -0.963 0.000 1.213 233 H CB 1.333 30.285 29.762 -1.351 0.000 1.431 233 H HN 0.839 nan 8.280 nan 0.000 0.492 234 A N 3.356 125.903 122.820 -0.456 0.000 2.366 234 A HA 0.199 4.519 4.320 0.000 0.000 0.249 234 A C 0.418 177.957 177.584 -0.076 0.000 1.084 234 A CA -0.562 51.372 52.037 -0.172 0.000 0.794 234 A CB 0.200 19.308 19.000 0.179 0.000 1.034 234 A HN 0.774 nan 8.150 nan 0.000 0.491 235 K N 0.822 121.221 120.400 -0.002 0.000 2.436 235 K HA 0.249 4.569 4.320 0.000 0.000 0.275 235 K C -0.916 175.719 176.600 0.058 0.000 0.999 235 K CA 0.304 56.598 56.287 0.010 0.000 0.980 235 K CB 0.076 32.601 32.500 0.041 0.000 0.919 235 K HN 0.537 nan 8.250 nan 0.000 0.484 236 I N 5.754 126.352 120.570 0.046 0.000 2.328 236 I HA 0.219 4.389 4.170 0.000 0.000 0.287 236 I C 0.333 176.490 176.117 0.067 0.000 1.012 236 I CA -0.844 60.496 61.300 0.067 0.000 1.195 236 I CB 1.273 39.306 38.000 0.055 0.000 1.350 236 I HN 0.517 nan 8.210 nan 0.000 0.464 237 R N 4.133 124.682 120.500 0.081 0.000 2.502 237 R HA 0.038 4.378 4.340 0.000 0.000 0.292 237 R C -0.296 176.044 176.300 0.067 0.000 0.998 237 R CA 0.197 56.343 56.100 0.077 0.000 1.056 237 R CB 0.078 30.427 30.300 0.082 0.000 0.939 237 R HN 0.512 nan 8.270 nan 0.000 0.411 238 N N 2.150 120.890 118.700 0.067 0.000 2.653 238 N HA 0.036 4.776 4.740 0.000 0.000 0.261 238 N C -1.475 174.069 175.510 0.057 0.000 1.216 238 N CA -0.359 52.725 53.050 0.058 0.000 0.784 238 N CB 0.844 39.365 38.487 0.058 0.000 1.327 238 N HN 0.382 nan 8.380 nan 0.000 0.539 239 K N 3.825 124.253 120.400 0.047 0.000 2.263 239 K HA 0.285 4.606 4.320 0.000 0.000 0.282 239 K C -0.643 175.972 176.600 0.025 0.000 1.089 239 K CA -0.545 55.765 56.287 0.039 0.000 0.907 239 K CB 0.342 32.862 32.500 0.034 0.000 1.148 239 K HN 0.269 nan 8.250 nan 0.000 0.470 240 L N 4.312 125.549 121.223 0.023 0.000 2.416 240 L HA 0.246 4.586 4.340 0.000 0.000 0.272 240 L C 0.020 176.885 176.870 -0.009 0.000 1.161 240 L CA 0.595 55.441 54.840 0.010 0.000 0.845 240 L CB 0.740 42.806 42.059 0.011 0.000 1.119 240 L HN 0.564 nan 8.230 nan 0.000 0.464 241 K N 1.370 121.756 120.400 -0.023 0.000 2.426 241 K HA 0.861 5.181 4.320 0.000 0.000 0.251 241 K C -0.008 176.535 176.600 -0.095 0.000 0.941 241 K CA -0.559 55.691 56.287 -0.062 0.000 0.808 241 K CB 2.537 35.003 32.500 -0.058 0.000 1.265 241 K HN 0.727 nan 8.250 nan 0.000 0.432 242 G N 1.032 109.713 108.800 -0.198 0.000 2.609 242 G HA2 0.191 4.151 3.960 0.000 0.000 0.082 242 G HA3 0.191 4.151 3.960 0.000 0.000 0.082 242 G C -1.368 173.134 174.900 -0.662 0.000 1.075 242 G CA -0.452 44.463 45.100 -0.308 0.000 1.172 242 G HN 0.564 nan 8.290 nan 0.000 0.532 243 H N -1.157 117.923 119.070 0.017 0.000 2.966 243 H HA 0.603 5.159 4.556 0.000 0.000 0.330 243 H C -1.537 173.825 175.328 0.057 0.000 1.292 243 H CA -0.186 55.852 56.048 -0.016 0.000 1.127 243 H CB 2.097 31.830 29.762 -0.049 0.000 1.863 243 H HN 0.834 nan 8.280 nan 0.000 0.543 244 Y N 0.453 120.823 120.300 0.117 0.000 2.562 244 Y HA 0.510 5.060 4.550 0.000 0.000 0.345 244 Y C -1.362 174.578 175.900 0.068 0.000 1.045 244 Y CA -1.078 57.053 58.100 0.052 0.000 1.028 244 Y CB 1.465 39.921 38.460 -0.006 0.000 1.297 244 Y HN 0.810 nan 8.280 nan 0.000 0.463 245 N N 1.527 120.385 118.700 0.264 0.000 2.591 245 N HA 0.629 5.369 4.740 0.000 0.000 0.263 245 N C -2.600 173.065 175.510 0.258 0.000 1.308 245 N CA -0.847 52.302 53.050 0.165 0.000 0.837 245 N CB 1.938 40.473 38.487 0.081 0.000 1.548 245 N HN 0.583 nan 8.380 nan 0.000 0.493 246 L N 1.415 122.768 121.223 0.217 0.000 2.305 246 L HA 0.380 4.720 4.340 0.000 0.000 0.284 246 L C -1.139 175.862 176.870 0.218 0.000 1.013 246 L CA -0.706 54.249 54.840 0.191 0.000 0.819 246 L CB 0.776 42.915 42.059 0.134 0.000 1.227 246 L HN 0.711 nan 8.230 nan 0.000 0.417 247 Y N 4.538 124.913 120.300 0.126 0.000 2.595 247 Y HA 0.354 4.904 4.550 0.000 0.000 0.336 247 Y C -0.156 175.858 175.900 0.189 0.000 0.996 247 Y CA -1.947 56.237 58.100 0.141 0.000 1.260 247 Y CB -0.031 38.520 38.460 0.152 0.000 1.108 247 Y HN 0.728 nan 8.280 nan 0.000 0.509 248 D N 4.008 124.334 120.400 -0.123 0.000 2.350 248 D HA 0.085 4.725 4.640 0.000 0.000 0.249 248 D C -0.707 175.371 176.300 -0.370 0.000 1.119 248 D CA -0.118 53.719 54.000 -0.272 0.000 0.886 248 D CB 0.755 41.478 40.800 -0.129 0.000 1.195 248 D HN 0.869 nan 8.370 nan 0.000 0.437 249 H N -1.599 117.243 119.070 -0.380 0.000 2.712 249 H HA 0.361 4.917 4.556 0.000 0.000 0.226 249 H C -0.998 174.267 175.328 -0.105 0.000 1.422 249 H CA -0.654 55.241 56.048 -0.255 0.000 1.270 249 H CB 0.272 29.845 29.762 -0.315 0.000 1.891 249 H HN 0.217 nan 8.280 nan 0.000 0.518 250 D N 0.962 121.264 120.400 -0.163 0.000 2.441 250 D HA 0.153 4.793 4.640 0.000 0.000 0.210 250 D C 1.762 178.033 176.300 -0.049 0.000 1.102 250 D CA 0.878 54.804 54.000 -0.122 0.000 0.840 250 D CB 0.525 41.230 40.800 -0.158 0.000 0.990 250 D HN 0.823 nan 8.370 nan 0.000 0.505 251 G N 0.226 109.012 108.800 -0.024 0.000 2.147 251 G HA2 -0.170 3.790 3.960 0.000 0.000 0.244 251 G HA3 -0.170 3.790 3.960 0.000 0.000 0.244 251 G C 1.107 175.995 174.900 -0.020 0.000 1.005 251 G CA 0.453 45.546 45.100 -0.012 0.000 0.713 251 G HN 0.876 nan 8.290 nan 0.000 0.515 252 G N -1.378 107.403 108.800 -0.031 0.000 2.176 252 G HA2 -0.259 3.701 3.960 0.000 0.000 0.232 252 G HA3 -0.259 3.701 3.960 0.000 0.000 0.232 252 G C 1.350 176.217 174.900 -0.055 0.000 0.986 252 G CA 0.795 45.875 45.100 -0.034 0.000 0.643 252 G HN 1.183 nan 8.290 nan 0.000 0.522 253 L N 0.246 121.428 121.223 -0.068 0.000 1.989 253 L HA -0.099 4.241 4.340 0.000 0.000 0.211 253 L C 3.089 179.866 176.870 -0.155 0.000 1.071 253 L CA 2.380 57.160 54.840 -0.101 0.000 0.749 253 L CB -1.061 40.952 42.059 -0.077 0.000 0.890 253 L HN 0.333 nan 8.230 nan 0.000 0.431 254 T N -1.028 113.436 114.554 -0.149 0.000 2.684 254 T HA -0.264 4.086 4.350 0.000 0.000 0.267 254 T C 1.810 176.447 174.700 -0.104 0.000 1.036 254 T CA 1.711 63.722 62.100 -0.149 0.000 1.148 254 T CB -0.169 68.616 68.868 -0.138 0.000 0.863 254 T HN 0.342 nan 8.240 nan 0.000 0.436 255 E N 0.189 120.347 120.200 -0.071 0.000 2.110 255 E HA -0.085 4.265 4.350 0.000 0.000 0.193 255 E C 2.429 179.000 176.600 -0.048 0.000 0.988 255 E CA 0.994 57.370 56.400 -0.041 0.000 0.804 255 E CB -0.407 29.282 29.700 -0.019 0.000 0.745 255 E HN 0.510 nan 8.360 nan 0.000 0.458 256 G N 0.647 109.410 108.800 -0.062 0.000 2.418 256 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 256 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 256 G C 1.612 176.466 174.900 -0.077 0.000 1.158 256 G CA 0.923 45.987 45.100 -0.061 0.000 0.771 256 G HN 0.406 nan 8.290 nan 0.000 0.545 257 A N 0.678 123.428 122.820 -0.117 0.000 1.873 257 A HA 0.085 4.405 4.320 0.000 0.000 0.215 257 A C 2.417 179.951 177.584 -0.083 0.000 1.186 257 A CA 1.264 53.220 52.037 -0.134 0.000 0.616 257 A CB -0.375 18.496 19.000 -0.215 0.000 0.823 257 A HN 0.356 nan 8.150 nan 0.000 0.442 258 I N -0.278 120.252 120.570 -0.067 0.000 2.179 258 I HA -0.214 3.956 4.170 0.000 0.000 0.242 258 I C 2.315 178.421 176.117 -0.017 0.000 1.088 258 I CA 1.316 62.598 61.300 -0.030 0.000 1.357 258 I CB -0.309 37.685 38.000 -0.011 0.000 1.051 258 I HN 0.268 nan 8.210 nan 0.000 0.409 259 E N 0.670 120.858 120.200 -0.020 0.000 2.265 259 E HA -0.129 4.221 4.350 0.000 0.000 0.196 259 E C 2.111 178.702 176.600 -0.016 0.000 0.996 259 E CA 1.139 57.532 56.400 -0.013 0.000 0.832 259 E CB -0.475 29.218 29.700 -0.013 0.000 0.756 259 E HN 0.549 nan 8.360 nan 0.000 0.491 260 G N -0.083 108.700 108.800 -0.027 0.000 2.813 260 G HA2 0.108 4.068 3.960 0.000 0.000 0.209 260 G HA3 0.108 4.068 3.960 0.000 0.000 0.209 260 G C 1.146 176.033 174.900 -0.022 0.000 1.150 260 G CA 0.387 45.471 45.100 -0.027 0.000 0.785 260 G HN 0.381 nan 8.290 nan 0.000 0.535 261 G N 0.041 108.830 108.800 -0.018 0.000 2.153 261 G HA2 -0.342 3.618 3.960 0.000 0.000 0.252 261 G HA3 -0.342 3.618 3.960 0.000 0.000 0.252 261 G C 1.311 176.203 174.900 -0.014 0.000 0.994 261 G CA 1.574 46.669 45.100 -0.009 0.000 0.698 261 G HN 1.073 nan 8.290 nan 0.000 0.521 262 T N -2.347 112.188 114.554 -0.031 0.000 2.867 262 T HA 0.039 4.389 4.350 0.000 0.000 0.268 262 T C 0.221 174.908 174.700 -0.021 0.000 1.057 262 T CA 1.373 63.451 62.100 -0.037 0.000 1.136 262 T CB -0.660 68.164 68.868 -0.072 0.000 0.874 262 T HN 0.336 nan 8.240 nan 0.000 0.466 263 P HA 0.024 nan 4.420 nan 0.000 0.216 263 P C 1.883 179.227 177.300 0.072 0.000 1.150 263 P CA 1.360 64.482 63.100 0.037 0.000 0.837 263 P CB -0.655 31.057 31.700 0.020 0.000 0.786 264 G N -0.841 107.984 108.800 0.043 0.000 2.471 264 G HA2 -0.155 3.806 3.960 0.000 0.000 0.219 264 G HA3 -0.155 3.806 3.960 0.000 0.000 0.219 264 G C 1.355 176.270 174.900 0.026 0.000 1.125 264 G CA 0.335 45.463 45.100 0.046 0.000 0.775 264 G HN 0.233 nan 8.290 nan 0.000 0.548 265 L N 0.157 121.382 121.223 0.004 0.000 2.162 265 L HA 0.139 4.479 4.340 0.000 0.000 0.205 265 L C 3.266 180.101 176.870 -0.058 0.000 1.086 265 L CA 0.762 55.591 54.840 -0.019 0.000 0.778 265 L CB -0.321 41.726 42.059 -0.019 0.000 0.928 265 L HN 0.253 nan 8.230 nan 0.000 0.446 266 A N -0.531 122.246 122.820 -0.071 0.000 1.872 266 A HA -0.117 4.203 4.320 0.000 0.000 0.214 266 A C 0.451 177.764 177.584 -0.453 0.000 1.187 266 A CA 1.177 53.077 52.037 -0.228 0.000 0.614 266 A CB -0.348 18.560 19.000 -0.154 0.000 0.826 266 A HN 0.371 nan 8.150 nan 0.000 0.442 267 Y N -0.191 120.094 120.300 -0.025 0.000 2.805 267 Y HA 0.379 4.929 4.550 0.000 0.000 0.339 267 Y C -2.636 173.253 175.900 -0.019 0.000 1.012 267 Y CA -3.007 55.078 58.100 -0.025 0.000 1.262 267 Y CB 0.599 39.037 38.460 -0.036 0.000 1.100 267 Y HN 0.115 nan 8.280 nan 0.000 0.559 268 P HA 0.050 nan 4.420 nan 0.000 0.263 268 P C 0.968 178.305 177.300 0.061 0.000 1.175 268 P CA 1.696 64.822 63.100 0.043 0.000 0.761 268 P CB 0.710 32.419 31.700 0.015 0.000 0.794 269 G N 1.271 110.099 108.800 0.048 0.000 2.195 269 G HA2 -0.233 3.727 3.960 0.000 0.000 0.246 269 G HA3 -0.233 3.727 3.960 0.000 0.000 0.246 269 G C -0.299 174.628 174.900 0.046 0.000 0.984 269 G CA -0.136 44.989 45.100 0.043 0.000 0.633 269 G HN 0.603 nan 8.290 nan 0.000 0.525 270 L N 1.460 122.719 121.223 0.060 0.000 2.275 270 L HA 0.796 5.136 4.340 0.000 0.000 0.288 270 L C -0.452 176.448 176.870 0.049 0.000 1.046 270 L CA -0.794 54.074 54.840 0.046 0.000 0.805 270 L CB 1.627 43.721 42.059 0.059 0.000 1.193 270 L HN 0.152 nan 8.230 nan 0.000 0.426 271 D N 4.343 124.775 120.400 0.053 0.000 2.434 271 D HA 0.265 4.905 4.640 0.000 0.000 0.275 271 D C -1.288 175.074 176.300 0.103 0.000 1.172 271 D CA -0.315 53.731 54.000 0.076 0.000 0.916 271 D CB 0.327 41.184 40.800 0.095 0.000 1.041 271 D HN 0.454 nan 8.370 nan 0.000 0.501 272 L N 2.837 124.106 121.223 0.077 0.000 2.312 272 L HA 0.607 4.947 4.340 0.000 0.000 0.281 272 L C -0.344 176.609 176.870 0.139 0.000 1.070 272 L CA 0.040 54.941 54.840 0.102 0.000 0.805 272 L CB 0.781 42.852 42.059 0.019 0.000 1.174 272 L HN 0.292 nan 8.230 nan 0.000 0.434 273 R N 3.661 124.305 120.500 0.240 0.000 2.922 273 R HA 0.440 4.780 4.340 0.000 0.000 0.256 273 R C 0.501 176.902 176.300 0.169 0.000 1.138 273 R CA -1.043 55.151 56.100 0.156 0.000 0.995 273 R CB 0.985 31.352 30.300 0.112 0.000 1.226 273 R HN 0.481 nan 8.270 nan 0.000 0.481 274 M N 0.161 119.809 119.600 0.080 0.000 2.476 274 M HA 0.164 4.645 4.480 0.000 0.000 0.262 274 M C 0.465 176.784 176.300 0.033 0.000 1.079 274 M CA 0.625 55.970 55.300 0.074 0.000 1.104 274 M CB -0.314 32.312 32.600 0.042 0.000 1.409 274 M HN 0.808 nan 8.290 nan 0.000 0.467 275 G N -0.686 108.055 108.800 -0.099 0.000 2.596 275 G HA2 0.627 4.587 3.960 0.000 0.000 0.296 275 G HA3 0.627 4.587 3.960 0.000 0.000 0.296 275 G C -1.957 172.673 174.900 -0.451 0.000 1.513 275 G CA -0.107 44.792 45.100 -0.335 0.000 0.851 275 G HN 0.393 nan 8.290 nan 0.000 0.548 276 A N 0.182 122.565 122.820 -0.729 0.000 2.515 276 A HA 0.934 5.254 4.320 0.000 0.000 0.292 276 A C 0.186 177.601 177.584 -0.282 0.000 1.065 276 A CA 0.178 51.980 52.037 -0.392 0.000 0.641 276 A CB 0.610 19.444 19.000 -0.276 0.000 1.306 276 A HN 2.397 nan 8.150 nan 0.000 0.441 277 S N 0.027 115.643 115.700 -0.139 0.000 2.600 277 S HA 0.800 5.270 4.470 0.000 0.000 0.265 277 S C 0.248 174.720 174.600 -0.213 0.000 1.325 277 S CA 0.336 58.431 58.200 -0.175 0.000 1.002 277 S CB 1.243 64.335 63.200 -0.179 0.000 0.921 277 S HN 2.488 nan 8.310 nan 0.000 0.554 278 A N 0.550 123.259 122.820 -0.185 0.000 2.599 278 A HA 0.831 5.151 4.320 0.000 0.000 0.290 278 A C -0.443 177.095 177.584 -0.078 0.000 1.101 278 A CA -0.361 51.641 52.037 -0.058 0.000 0.674 278 A CB 1.005 20.077 19.000 0.121 0.000 1.277 278 A HN 1.999 nan 8.150 nan 0.000 0.419 279 S N -0.811 114.866 115.700 -0.038 0.000 2.607 279 S HA 0.969 5.439 4.470 0.000 0.000 0.273 279 S C -0.736 173.858 174.600 -0.009 0.000 1.148 279 S CA -0.124 58.059 58.200 -0.028 0.000 0.833 279 S CB 1.618 64.803 63.200 -0.025 0.000 1.130 279 S HN 2.586 nan 8.310 nan 0.000 0.470 280 A N 1.447 124.270 122.820 0.005 0.000 2.518 280 A HA 0.644 4.964 4.320 0.000 0.000 0.295 280 A C -0.700 176.912 177.584 0.046 0.000 1.052 280 A CA -0.806 51.244 52.037 0.023 0.000 0.824 280 A CB 1.041 20.052 19.000 0.019 0.000 1.325 280 A HN 0.759 nan 8.150 nan 0.000 0.394 281 R N 1.599 122.137 120.500 0.063 0.000 2.543 281 R HA 0.422 4.762 4.340 0.000 0.000 0.277 281 R C -0.821 175.564 176.300 0.140 0.000 1.074 281 R CA -0.275 55.877 56.100 0.087 0.000 1.076 281 R CB 0.870 31.221 30.300 0.086 0.000 0.993 281 R HN 0.512 nan 8.270 nan 0.000 0.459 282 L N 3.884 125.192 121.223 0.141 0.000 2.435 282 L HA 0.199 4.539 4.340 0.000 0.000 0.259 282 L C -1.376 175.587 176.870 0.155 0.000 1.563 282 L CA -0.347 54.605 54.840 0.186 0.000 0.789 282 L CB 0.681 42.804 42.059 0.107 0.000 0.989 282 L HN 0.580 nan 8.230 nan 0.000 0.522 283 D N 2.051 122.547 120.400 0.160 0.000 2.455 283 D HA 0.182 4.822 4.640 0.000 0.000 0.241 283 D C 0.721 177.058 176.300 0.061 0.000 1.138 283 D CA 0.442 54.504 54.000 0.105 0.000 0.877 283 D CB 1.520 42.381 40.800 0.102 0.000 1.187 283 D HN 0.343 nan 8.370 nan 0.000 0.451 284 I N 4.794 125.374 120.570 0.017 0.000 2.436 284 I HA 0.083 4.253 4.170 0.000 0.000 0.289 284 I C -1.758 174.276 176.117 -0.139 0.000 1.083 284 I CA -1.670 59.591 61.300 -0.064 0.000 1.372 284 I CB 0.506 38.496 38.000 -0.017 0.000 1.408 284 I HN 0.054 nan 8.210 nan 0.000 0.516 285 P HA 0.013 nan 4.420 nan 0.000 0.267 285 P C -0.445 176.706 177.300 -0.248 0.000 1.200 285 P CA -0.212 62.658 63.100 -0.382 0.000 0.772 285 P CB 0.759 31.945 31.700 -0.856 0.000 0.855 286 A N 3.624 126.330 122.820 -0.191 0.000 2.351 286 A HA 0.572 4.892 4.320 0.000 0.000 0.257 286 A C -0.463 177.007 177.584 -0.191 0.000 1.087 286 A CA -0.014 51.900 52.037 -0.206 0.000 0.798 286 A CB -0.216 18.730 19.000 -0.090 0.000 1.033 286 A HN 0.677 nan 8.150 nan 0.000 0.488 287 Y N -2.634 117.443 120.300 -0.372 0.000 2.624 287 Y HA 0.722 5.272 4.550 0.000 0.000 0.334 287 Y C -0.560 175.259 175.900 -0.134 0.000 1.155 287 Y CA -0.882 57.053 58.100 -0.276 0.000 1.046 287 Y CB 0.881 39.125 38.460 -0.359 0.000 1.316 287 Y HN 1.048 nan 8.280 nan 0.000 0.457 288 A N 1.593 124.547 122.820 0.224 0.000 2.414 288 A HA 0.879 5.199 4.320 0.000 0.000 0.306 288 A C -1.095 176.571 177.584 0.136 0.000 1.054 288 A CA -0.308 51.806 52.037 0.130 0.000 0.724 288 A CB 1.385 20.597 19.000 0.353 0.000 1.267 288 A HN 1.434 nan 8.150 nan 0.000 0.418 289 S N 1.758 117.445 115.700 -0.022 0.000 2.536 289 S HA 0.730 5.200 4.470 0.000 0.000 0.287 289 S C -1.069 173.587 174.600 0.094 0.000 1.101 289 S CA -0.730 57.526 58.200 0.094 0.000 0.950 289 S CB 1.632 64.889 63.200 0.095 0.000 1.056 289 S HN 0.918 nan 8.310 nan 0.000 0.481 290 L N 2.920 124.290 121.223 0.246 0.000 2.305 290 L HA 0.608 4.948 4.340 0.000 0.000 0.284 290 L C -1.327 175.696 176.870 0.254 0.000 1.013 290 L CA 0.014 55.038 54.840 0.307 0.000 0.819 290 L CB 1.090 43.370 42.059 0.368 0.000 1.227 290 L HN 0.850 nan 8.230 nan 0.000 0.417 291 D N 4.432 124.975 120.400 0.239 0.000 2.350 291 D HA 0.354 4.994 4.640 0.000 0.000 0.245 291 D C -1.458 175.019 176.300 0.296 0.000 1.036 291 D CA -0.029 54.105 54.000 0.224 0.000 0.848 291 D CB 2.439 43.330 40.800 0.151 0.000 1.307 291 D HN 0.489 nan 8.370 nan 0.000 0.469 292 W N 2.511 123.832 121.300 0.036 0.000 2.968 292 W HA 0.455 5.115 4.660 0.000 0.000 0.337 292 W C -2.120 174.355 176.519 -0.073 0.000 1.060 292 W CA -0.723 56.617 57.345 -0.008 0.000 1.240 292 W CB 1.006 30.481 29.460 0.024 0.000 1.370 292 W HN 0.041 nan 8.180 nan 0.000 0.459 293 V N 7.121 126.837 119.914 -0.330 0.000 2.444 293 V HA 0.297 4.417 4.120 0.000 0.000 0.294 293 V C -0.608 175.089 176.094 -0.662 0.000 1.022 293 V CA -0.692 61.236 62.300 -0.619 0.000 0.850 293 V CB 1.398 32.803 31.823 -0.696 0.000 0.992 293 V HN 0.523 nan 8.190 nan 0.000 0.426 294 H N 4.919 123.469 119.070 -0.867 0.000 2.505 294 H HA 0.477 5.033 4.556 0.000 0.000 0.338 294 H C -0.779 174.210 175.328 -0.566 0.000 1.057 294 H CA -0.634 54.964 56.048 -0.749 0.000 1.202 294 H CB 1.734 30.882 29.762 -1.023 0.000 1.466 294 H HN 0.670 nan 8.280 nan 0.000 0.499 295 Q N 5.386 124.780 119.800 -0.675 0.000 2.360 295 Q HA 0.139 4.479 4.340 0.000 0.000 0.254 295 Q C 0.280 176.103 176.000 -0.296 0.000 0.975 295 Q CA -0.469 55.145 55.803 -0.314 0.000 0.912 295 Q CB 0.951 29.532 28.738 -0.261 0.000 1.212 295 Q HN 0.592 nan 8.270 nan 0.000 0.452 296 F N 1.513 121.554 119.950 0.150 0.000 2.163 296 F HA -0.122 4.405 4.527 0.000 0.000 0.297 296 F C 0.870 176.726 175.800 0.093 0.000 1.094 296 F CA 0.780 58.909 58.000 0.215 0.000 1.290 296 F CB 0.144 39.237 39.000 0.154 0.000 1.017 296 F HN 0.618 nan 8.300 nan 0.000 0.483 297 N N -2.238 116.601 118.700 0.231 0.000 3.364 297 N HA 0.061 4.802 4.740 0.000 0.000 0.294 297 N C -0.478 175.070 175.510 0.063 0.000 1.562 297 N CA -0.207 52.917 53.050 0.124 0.000 0.862 297 N CB -0.123 38.448 38.487 0.141 0.000 1.691 297 N HN -0.121 nan 8.380 nan 0.000 0.572 298 D N -1.018 119.400 120.400 0.029 0.000 2.378 298 D HA -0.047 4.593 4.640 0.000 0.000 0.227 298 D C 0.364 176.641 176.300 -0.039 0.000 1.012 298 D CA 0.638 54.635 54.000 -0.006 0.000 0.905 298 D CB 0.166 40.959 40.800 -0.012 0.000 0.895 298 D HN 0.538 nan 8.370 nan 0.000 0.532 299 R N -0.857 119.615 120.500 -0.047 0.000 2.568 299 R HA 0.242 4.583 4.340 0.000 0.000 0.254 299 R C -0.049 176.161 176.300 -0.150 0.000 0.925 299 R CA -0.419 55.553 56.100 -0.212 0.000 1.025 299 R CB 1.345 31.393 30.300 -0.419 0.000 1.428 299 R HN 0.076 nan 8.270 nan 0.000 0.573 300 L N 1.695 122.988 121.223 0.116 0.000 2.349 300 L HA 0.527 4.867 4.340 0.000 0.000 0.278 300 L C -1.389 175.677 176.870 0.326 0.000 0.996 300 L CA -0.047 54.967 54.840 0.290 0.000 0.825 300 L CB 1.959 44.237 42.059 0.366 0.000 1.243 300 L HN -0.060 nan 8.230 nan 0.000 0.412 301 S N 6.177 122.073 115.700 0.326 0.000 2.532 301 S HA 0.712 5.182 4.470 0.000 0.000 0.299 301 S C -0.512 174.312 174.600 0.374 0.000 1.105 301 S CA -0.512 57.877 58.200 0.315 0.000 1.018 301 S CB 2.060 65.435 63.200 0.292 0.000 1.021 301 S HN 0.523 nan 8.310 nan 0.000 0.483 302 L N 2.033 123.419 121.223 0.271 0.000 2.342 302 L HA 0.891 5.231 4.340 0.000 0.000 0.271 302 L C 0.446 177.303 176.870 -0.023 0.000 1.008 302 L CA -0.765 54.202 54.840 0.212 0.000 0.818 302 L CB 2.088 44.297 42.059 0.249 0.000 1.296 302 L HN 0.781 nan 8.230 nan 0.000 0.427 303 G N 0.678 109.528 108.800 0.083 0.000 2.571 303 G HA2 0.776 4.736 3.960 0.000 0.000 0.304 303 G HA3 0.776 4.736 3.960 0.000 0.000 0.304 303 G C -1.737 173.198 174.900 0.059 0.000 1.314 303 G CA -0.435 44.654 45.100 -0.018 0.000 0.975 303 G HN 0.745 nan 8.290 nan 0.000 0.485 304 A N 0.202 123.072 122.820 0.083 0.000 2.435 304 A HA 0.912 5.232 4.320 0.000 0.000 0.304 304 A C -0.421 177.286 177.584 0.206 0.000 1.064 304 A CA -0.572 51.571 52.037 0.178 0.000 0.727 304 A CB 2.109 21.281 19.000 0.287 0.000 1.284 304 A HN 1.646 nan 8.150 nan 0.000 0.415 305 S N -0.065 115.745 115.700 0.183 0.000 2.536 305 S HA 0.752 5.222 4.470 0.000 0.000 0.271 305 S C -1.152 173.569 174.600 0.202 0.000 1.134 305 S CA 0.218 58.527 58.200 0.181 0.000 0.897 305 S CB 1.528 64.802 63.200 0.122 0.000 1.094 305 S HN 2.202 nan 8.310 nan 0.000 0.473 306 A N 3.166 126.141 122.820 0.257 0.000 2.357 306 A HA 0.721 5.041 4.320 0.000 0.000 0.295 306 A C -0.522 177.306 177.584 0.407 0.000 1.121 306 A CA -0.544 51.716 52.037 0.372 0.000 0.742 306 A CB 1.377 20.629 19.000 0.421 0.000 1.181 306 A HN 0.659 nan 8.150 nan 0.000 0.454 307 T N 2.269 117.032 114.554 0.347 0.000 2.792 307 T HA 0.415 4.765 4.350 0.000 0.000 0.280 307 T C -1.061 173.701 174.700 0.102 0.000 0.990 307 T CA 0.034 62.257 62.100 0.206 0.000 0.960 307 T CB 0.607 69.504 68.868 0.048 0.000 0.939 307 T HN 0.647 nan 8.240 nan 0.000 0.439 308 W N 4.233 125.362 121.300 -0.284 0.000 2.314 308 W HA 0.504 5.164 4.660 0.000 0.000 0.310 308 W C -0.674 175.669 176.519 -0.294 0.000 1.075 308 W CA -0.466 56.468 57.345 -0.686 0.000 1.253 308 W CB 0.684 29.562 29.460 -0.969 0.000 1.238 308 W HN 0.440 nan 8.180 nan 0.000 0.440 309 T N 5.292 119.390 114.554 -0.760 0.000 2.771 309 T HA 0.084 4.434 4.350 0.000 0.000 0.281 309 T C -0.110 173.955 174.700 -1.058 0.000 0.982 309 T CA -0.558 61.111 62.100 -0.717 0.000 0.978 309 T CB 1.339 69.909 68.868 -0.496 0.000 0.930 309 T HN 0.478 nan 8.240 nan 0.000 0.447 310 E N 2.462 122.041 120.200 -1.034 0.000 2.346 310 E HA 0.055 4.405 4.350 0.000 0.000 0.317 310 E C 0.057 176.468 176.600 -0.316 0.000 1.404 310 E CA -0.255 55.659 56.400 -0.811 0.000 1.534 310 E CB -0.050 29.327 29.700 -0.538 0.000 1.309 310 E HN 0.755 nan 8.360 nan 0.000 0.499 311 W N 0.586 121.720 121.300 -0.277 0.000 2.611 311 W HA -0.118 4.542 4.660 0.000 0.000 0.251 311 W C 2.448 179.023 176.519 0.094 0.000 1.265 311 W CA 0.323 57.635 57.345 -0.055 0.000 1.295 311 W CB 0.304 29.758 29.460 -0.010 0.000 1.129 311 W HN 0.321 nan 8.180 nan 0.000 0.630 312 S N -0.022 115.828 115.700 0.250 0.000 2.469 312 S HA -0.192 4.278 4.470 0.000 0.000 0.238 312 S C 2.095 176.827 174.600 0.221 0.000 0.998 312 S CA 1.644 59.985 58.200 0.234 0.000 0.957 312 S CB -0.433 62.867 63.200 0.165 0.000 0.764 312 S HN 0.323 nan 8.310 nan 0.000 0.514 313 S N -0.212 115.609 115.700 0.201 0.000 2.453 313 S HA 0.032 4.502 4.470 0.000 0.000 0.231 313 S C 0.589 175.339 174.600 0.249 0.000 1.005 313 S CA 0.000 58.307 58.200 0.179 0.000 0.949 313 S CB -0.557 62.718 63.200 0.124 0.000 0.774 313 S HN 0.480 nan 8.310 nan 0.000 0.510 314 F N 3.331 123.379 119.950 0.164 0.000 2.567 314 F HA 0.428 4.955 4.527 0.000 0.000 0.352 314 F C 1.307 177.167 175.800 0.101 0.000 1.229 314 F CA -1.125 56.937 58.000 0.105 0.000 1.228 314 F CB 0.093 39.105 39.000 0.020 0.000 1.568 314 F HN 0.056 nan 8.300 nan 0.000 0.634 315 Q N 1.832 121.550 119.800 -0.137 0.000 2.250 315 Q HA 0.050 4.390 4.340 0.000 0.000 0.200 315 Q C 0.027 175.873 176.000 -0.256 0.000 0.941 315 Q CA 0.939 56.675 55.803 -0.111 0.000 0.872 315 Q CB 0.220 28.948 28.738 -0.017 0.000 0.965 315 Q HN 0.706 nan 8.270 nan 0.000 0.480 316 D N -1.793 118.361 120.400 -0.409 0.000 2.671 316 D HA 0.187 4.827 4.640 0.000 0.000 0.273 316 D C -1.119 175.008 176.300 -0.287 0.000 1.264 316 D CA -0.585 53.217 54.000 -0.330 0.000 0.788 316 D CB 0.934 41.632 40.800 -0.169 0.000 1.324 316 D HN -0.076 nan 8.370 nan 0.000 0.424 317 L N 0.665 121.853 121.223 -0.059 0.000 2.316 317 L HA 0.426 4.766 4.340 0.000 0.000 0.280 317 L C -0.931 175.956 176.870 0.028 0.000 1.006 317 L CA -0.209 54.696 54.840 0.109 0.000 0.836 317 L CB 1.410 43.687 42.059 0.364 0.000 1.221 317 L HN 0.472 nan 8.230 nan 0.000 0.418 318 T N 4.959 119.522 114.554 0.016 0.000 2.791 318 T HA 0.317 4.667 4.350 0.000 0.000 0.288 318 T C -0.425 174.264 174.700 -0.018 0.000 0.999 318 T CA -0.388 61.701 62.100 -0.018 0.000 0.952 318 T CB 1.611 70.466 68.868 -0.023 0.000 0.938 318 T HN 0.311 nan 8.240 nan 0.000 0.444 319 L N 4.315 125.508 121.223 -0.048 0.000 2.290 319 L HA 0.537 4.877 4.340 0.000 0.000 0.284 319 L C -0.278 176.553 176.870 -0.064 0.000 1.078 319 L CA 0.281 55.082 54.840 -0.064 0.000 0.815 319 L CB 0.085 42.072 42.059 -0.120 0.000 1.162 319 L HN 0.475 nan 8.230 nan 0.000 0.435 320 K N 3.027 123.405 120.400 -0.038 0.000 2.340 320 K HA 0.662 4.982 4.320 0.000 0.000 0.244 320 K C -1.218 175.373 176.600 -0.015 0.000 0.973 320 K CA -0.874 55.399 56.287 -0.024 0.000 0.828 320 K CB 2.064 34.559 32.500 -0.009 0.000 1.226 320 K HN 0.547 nan 8.250 nan 0.000 0.437 321 S N 0.713 116.411 115.700 -0.004 0.000 2.736 321 S HA 0.272 4.742 4.470 0.000 0.000 0.285 321 S C -1.058 173.518 174.600 -0.039 0.000 1.163 321 S CA -0.449 57.715 58.200 -0.060 0.000 1.025 321 S CB 0.078 63.337 63.200 0.098 0.000 1.030 321 S HN 0.838 nan 8.310 nan 0.000 0.486 322 H N 2.784 121.883 119.070 0.050 0.000 2.770 322 H HA -0.195 4.362 4.556 0.000 0.000 0.309 322 H C 1.319 176.664 175.328 0.027 0.000 1.206 322 H CA 1.278 57.346 56.048 0.034 0.000 1.147 322 H CB -1.392 28.393 29.762 0.037 0.000 1.422 322 H HN 1.440 nan 8.280 nan 0.000 0.420 323 G N -1.180 107.669 108.800 0.081 0.000 2.245 323 G HA2 -0.381 3.579 3.960 0.000 0.000 0.264 323 G HA3 -0.381 3.579 3.960 0.000 0.000 0.264 323 G C 0.140 175.070 174.900 0.051 0.000 0.985 323 G CA 0.415 45.550 45.100 0.059 0.000 0.625 323 G HN 0.549 nan 8.290 nan 0.000 0.536 324 N N 0.605 119.344 118.700 0.064 0.000 2.443 324 N HA 0.564 5.304 4.740 0.000 0.000 0.295 324 N C -0.019 175.503 175.510 0.021 0.000 1.076 324 N CA -0.077 53.001 53.050 0.047 0.000 0.919 324 N CB 1.225 39.751 38.487 0.065 0.000 1.176 324 N HN 0.090 nan 8.380 nan 0.000 0.487 325 T N 2.475 117.030 114.554 0.002 0.000 2.870 325 T HA 0.145 4.495 4.350 0.000 0.000 0.300 325 T C 1.525 176.195 174.700 -0.050 0.000 0.989 325 T CA -0.145 61.938 62.100 -0.027 0.000 1.139 325 T CB 0.449 69.298 68.868 -0.031 0.000 0.920 325 T HN 0.264 nan 8.240 nan 0.000 0.537 326 I N 3.067 123.584 120.570 -0.088 0.000 2.512 326 I HA 0.212 4.382 4.170 0.000 0.000 0.247 326 I C 0.801 176.816 176.117 -0.169 0.000 1.094 326 I CA 0.994 62.208 61.300 -0.143 0.000 1.427 326 I CB -0.033 37.825 38.000 -0.238 0.000 1.149 326 I HN 0.338 nan 8.210 nan 0.000 0.438 327 V N -0.500 119.319 119.914 -0.158 0.000 3.000 327 V HA 0.447 4.567 4.120 0.000 0.000 0.300 327 V C -1.277 174.744 176.094 -0.123 0.000 1.251 327 V CA -0.411 61.791 62.300 -0.162 0.000 0.972 327 V CB 2.278 33.984 31.823 -0.194 0.000 1.065 327 V HN 0.176 nan 8.190 nan 0.000 0.431 328 S N 6.439 122.069 115.700 -0.117 0.000 2.498 328 S HA 0.731 5.201 4.470 0.000 0.000 0.317 328 S C -0.867 173.651 174.600 -0.136 0.000 1.090 328 S CA -0.553 57.585 58.200 -0.102 0.000 1.089 328 S CB 0.754 63.905 63.200 -0.082 0.000 0.997 328 S HN 0.599 nan 8.310 nan 0.000 0.470 329 I N 6.529 127.002 120.570 -0.162 0.000 2.355 329 I HA 0.363 4.533 4.170 0.000 0.000 0.288 329 I C -2.396 173.467 176.117 -0.424 0.000 0.999 329 I CA -2.481 58.648 61.300 -0.285 0.000 1.163 329 I CB 1.955 39.776 38.000 -0.298 0.000 1.316 329 I HN 0.390 nan 8.210 nan 0.000 0.454 330 P HA 0.154 nan 4.420 nan 0.000 0.275 330 P C -0.795 176.234 177.300 -0.452 0.000 1.227 330 P CA 0.186 63.107 63.100 -0.300 0.000 0.781 330 P CB 0.658 32.272 31.700 -0.144 0.000 0.906 331 Y N -0.391 119.861 120.300 -0.081 0.000 2.494 331 Y HA 0.039 4.589 4.550 0.000 0.000 0.271 331 Y C 0.988 177.056 175.900 0.280 0.000 1.113 331 Y CA 0.856 58.989 58.100 0.054 0.000 1.240 331 Y CB -0.783 37.606 38.460 -0.119 0.000 1.268 331 Y HN 0.403 nan 8.280 nan 0.000 0.510 332 T N -0.407 114.323 114.554 0.292 0.000 3.473 332 T HA -0.324 4.026 4.350 0.000 0.000 0.403 332 T C -0.343 174.640 174.700 0.472 0.000 0.768 332 T CA 0.124 62.419 62.100 0.325 0.000 2.009 332 T CB -2.657 66.388 68.868 0.295 0.000 1.715 332 T HN 0.123 nan 8.240 nan 0.000 0.666 333 Y N 1.847 122.321 120.300 0.289 0.000 2.652 333 Y HA 0.323 4.873 4.550 0.000 0.000 0.344 333 Y C 1.483 177.469 175.900 0.143 0.000 1.254 333 Y CA -1.057 57.191 58.100 0.247 0.000 1.480 333 Y CB 0.593 39.230 38.460 0.295 0.000 1.345 333 Y HN 0.726 nan 8.280 nan 0.000 0.617 334 R N 1.750 122.351 120.500 0.167 0.000 2.598 334 R HA 0.473 4.813 4.340 0.000 0.000 0.279 334 R C -0.568 175.804 176.300 0.120 0.000 0.984 334 R CA -1.063 55.099 56.100 0.103 0.000 0.999 334 R CB 0.732 31.048 30.300 0.026 0.000 1.114 334 R HN 0.436 nan 8.270 nan 0.000 0.493 335 N N 0.342 119.103 118.700 0.101 0.000 2.381 335 N HA 0.080 4.820 4.740 0.000 0.000 0.241 335 N C -0.529 174.959 175.510 -0.037 0.000 1.279 335 N CA 0.341 53.368 53.050 -0.039 0.000 0.896 335 N CB 1.167 39.643 38.487 -0.018 0.000 1.118 335 N HN 0.653 nan 8.380 nan 0.000 0.438 336 T N -0.529 113.903 114.554 -0.203 0.000 2.883 336 T HA 0.633 4.983 4.350 0.000 0.000 0.296 336 T C -1.667 172.924 174.700 -0.182 0.000 1.117 336 T CA -0.566 61.491 62.100 -0.072 0.000 1.006 336 T CB 0.460 69.334 68.868 0.009 0.000 1.191 336 T HN 0.402 nan 8.240 nan 0.000 0.508 337 W N 0.652 122.011 121.300 0.098 0.000 2.844 337 W HA 0.624 5.284 4.660 0.000 0.000 0.340 337 W C -0.345 176.192 176.519 0.029 0.000 1.093 337 W CA -0.594 56.838 57.345 0.146 0.000 1.212 337 W CB 2.256 31.858 29.460 0.236 0.000 1.422 337 W HN 0.587 nan 8.180 nan 0.000 0.515 338 T N 3.922 118.672 114.554 0.327 0.000 3.031 338 T HA 0.613 4.963 4.350 0.000 0.000 0.305 338 T C -1.403 173.419 174.700 0.204 0.000 0.985 338 T CA -0.471 61.700 62.100 0.118 0.000 1.008 338 T CB -0.020 68.816 68.868 -0.054 0.000 1.005 338 T HN 0.338 nan 8.240 nan 0.000 0.444 339 L N 4.029 125.392 121.223 0.233 0.000 2.329 339 L HA 0.951 5.291 4.340 0.000 0.000 0.279 339 L C 0.118 177.082 176.870 0.157 0.000 1.014 339 L CA -1.094 53.882 54.840 0.225 0.000 0.814 339 L CB 1.752 43.968 42.059 0.262 0.000 1.257 339 L HN 0.780 nan 8.230 nan 0.000 0.424 340 A N 2.625 125.515 122.820 0.117 0.000 2.498 340 A HA 0.866 5.186 4.320 0.000 0.000 0.298 340 A C -1.519 176.127 177.584 0.104 0.000 1.075 340 A CA -0.643 51.442 52.037 0.080 0.000 0.714 340 A CB 2.416 21.415 19.000 -0.002 0.000 1.299 340 A HN 0.472 nan 8.150 nan 0.000 0.407 341 V N 0.686 120.658 119.914 0.096 0.000 2.851 341 V HA 0.904 5.025 4.120 0.000 0.000 0.307 341 V C -0.112 176.037 176.094 0.091 0.000 1.129 341 V CA 0.867 63.227 62.300 0.100 0.000 0.932 341 V CB 1.773 33.653 31.823 0.095 0.000 1.024 341 V HN 2.285 nan 8.190 nan 0.000 0.426 342 G N 3.188 112.053 108.800 0.107 0.000 2.342 342 G HA2 0.800 4.760 3.960 0.000 0.000 0.297 342 G HA3 0.800 4.760 3.960 0.000 0.000 0.297 342 G C -0.457 174.539 174.900 0.161 0.000 1.313 342 G CA 0.144 45.306 45.100 0.104 0.000 0.830 342 G HN 1.740 nan 8.290 nan 0.000 0.506 343 G N -1.130 107.752 108.800 0.137 0.000 2.495 343 G HA2 0.549 4.509 3.960 0.000 0.000 0.294 343 G HA3 0.549 4.509 3.960 0.000 0.000 0.294 343 G C -2.385 172.571 174.900 0.092 0.000 1.397 343 G CA -0.524 44.703 45.100 0.211 0.000 0.790 343 G HN 0.587 nan 8.290 nan 0.000 0.486 344 D N -0.803 119.678 120.400 0.135 0.000 2.350 344 D HA 0.581 5.221 4.640 0.000 0.000 0.245 344 D C -1.506 174.920 176.300 0.211 0.000 1.036 344 D CA 0.025 54.077 54.000 0.087 0.000 0.848 344 D CB 2.151 42.928 40.800 -0.039 0.000 1.307 344 D HN 0.342 nan 8.370 nan 0.000 0.469 345 Y N 1.121 121.460 120.300 0.064 0.000 2.329 345 Y HA 0.301 4.851 4.550 0.000 0.000 0.328 345 Y C -0.752 175.194 175.900 0.077 0.000 0.992 345 Y CA -0.880 57.262 58.100 0.070 0.000 1.151 345 Y CB 1.086 39.577 38.460 0.051 0.000 1.150 345 Y HN 0.100 nan 8.280 nan 0.000 0.450 346 K N 5.514 125.651 120.400 -0.438 0.000 2.310 346 K HA 0.232 4.552 4.320 0.000 0.000 0.290 346 K C 0.479 176.872 176.600 -0.345 0.000 1.077 346 K CA -0.199 55.930 56.287 -0.262 0.000 0.922 346 K CB 1.315 33.697 32.500 -0.197 0.000 1.057 346 K HN 0.599 nan 8.250 nan 0.000 0.479 347 V N 1.827 121.741 119.914 0.000 0.000 2.407 347 V HA -0.141 3.979 4.120 0.000 0.000 0.245 347 V C 1.197 177.348 176.094 0.095 0.000 1.041 347 V CA 1.800 64.179 62.300 0.132 0.000 1.040 347 V CB -0.392 31.568 31.823 0.228 0.000 0.671 347 V HN 0.991 nan 8.190 nan 0.000 0.455 348 T N -4.256 110.370 114.554 0.119 0.000 2.618 348 T HA 0.270 4.620 4.350 0.000 0.000 0.286 348 T C 0.174 174.901 174.700 0.045 0.000 1.027 348 T CA -0.256 61.904 62.100 0.101 0.000 1.063 348 T CB 1.471 70.449 68.868 0.184 0.000 1.440 348 T HN 0.028 nan 8.240 nan 0.000 0.505 349 D N 0.049 120.463 120.400 0.023 0.000 2.317 349 D HA 0.013 4.654 4.640 0.000 0.000 0.211 349 D C 1.762 178.005 176.300 -0.094 0.000 0.966 349 D CA 0.747 54.728 54.000 -0.031 0.000 0.876 349 D CB 0.317 41.099 40.800 -0.029 0.000 0.927 349 D HN 0.382 nan 8.370 nan 0.000 0.519 350 Q N -0.677 119.070 119.800 -0.087 0.000 2.274 350 Q HA 0.020 4.360 4.340 0.000 0.000 0.198 350 Q C 0.592 176.402 176.000 -0.317 0.000 0.955 350 Q CA 0.426 56.035 55.803 -0.322 0.000 0.859 350 Q CB -0.113 28.470 28.738 -0.258 0.000 0.956 350 Q HN 0.249 nan 8.270 nan 0.000 0.516 351 W N 1.400 122.736 121.300 0.059 0.000 2.316 351 W HA 0.414 5.074 4.660 0.000 0.000 0.321 351 W C 0.266 176.808 176.519 0.038 0.000 1.203 351 W CA 0.011 57.413 57.345 0.095 0.000 1.214 351 W CB 1.164 30.690 29.460 0.111 0.000 1.169 351 W HN -0.198 nan 8.180 nan 0.000 0.561 352 T N 4.000 118.758 114.554 0.340 0.000 2.952 352 T HA 0.626 4.976 4.350 0.000 0.000 0.305 352 T C -0.885 173.964 174.700 0.249 0.000 1.064 352 T CA -0.769 61.454 62.100 0.205 0.000 1.008 352 T CB 0.567 69.488 68.868 0.087 0.000 1.078 352 T HN 0.370 nan 8.240 nan 0.000 0.459 353 M N 3.805 123.538 119.600 0.222 0.000 2.436 353 M HA 0.622 5.102 4.480 0.000 0.000 0.331 353 M C -0.143 176.245 176.300 0.146 0.000 1.135 353 M CA -0.792 54.623 55.300 0.192 0.000 0.987 353 M CB 2.221 34.932 32.600 0.185 0.000 1.687 353 M HN 0.492 nan 8.290 nan 0.000 0.445 354 R N 1.163 121.728 120.500 0.108 0.000 2.837 354 R HA 0.952 5.292 4.340 0.000 0.000 0.271 354 R C -1.414 174.930 176.300 0.073 0.000 0.993 354 R CA -1.058 55.083 56.100 0.068 0.000 0.931 354 R CB 2.320 32.636 30.300 0.027 0.000 1.206 354 R HN 0.797 nan 8.270 nan 0.000 0.474 355 A N 0.181 123.038 122.820 0.061 0.000 2.608 355 A HA 0.856 5.176 4.320 0.000 0.000 0.292 355 A C -1.245 176.379 177.584 0.067 0.000 1.066 355 A CA -0.235 51.843 52.037 0.068 0.000 0.676 355 A CB 2.238 21.271 19.000 0.056 0.000 1.277 355 A HN 0.879 nan 8.150 nan 0.000 0.413 356 G N -1.271 107.577 108.800 0.080 0.000 2.368 356 G HA2 0.744 4.704 3.960 0.000 0.000 0.293 356 G HA3 0.744 4.704 3.960 0.000 0.000 0.293 356 G C -1.133 173.831 174.900 0.108 0.000 1.467 356 G CA 0.444 45.593 45.100 0.083 0.000 0.804 356 G HN 2.228 nan 8.290 nan 0.000 0.535 357 V N -3.058 116.921 119.914 0.107 0.000 3.049 357 V HA 1.035 5.155 4.120 0.000 0.000 0.309 357 V C -0.143 176.041 176.094 0.149 0.000 1.148 357 V CA -0.402 61.986 62.300 0.147 0.000 0.990 357 V CB 1.261 33.143 31.823 0.098 0.000 1.039 357 V HN 2.614 nan 8.190 nan 0.000 0.430 358 A N 2.266 125.221 122.820 0.225 0.000 2.587 358 A HA 0.855 5.175 4.320 0.000 0.000 0.293 358 A C -1.868 175.943 177.584 0.377 0.000 1.087 358 A CA -0.668 51.470 52.037 0.169 0.000 0.692 358 A CB 1.899 20.817 19.000 -0.138 0.000 1.291 358 A HN 1.941 nan 8.150 nan 0.000 0.407 359 Y N 1.077 121.502 120.300 0.209 0.000 2.328 359 Y HA 0.610 5.160 4.550 0.000 0.000 0.336 359 Y C -1.050 174.932 175.900 0.137 0.000 0.960 359 Y CA -0.412 57.844 58.100 0.259 0.000 1.134 359 Y CB 1.551 40.169 38.460 0.263 0.000 1.166 359 Y HN 0.679 nan 8.280 nan 0.000 0.464 360 D N 5.107 125.215 120.400 -0.488 0.000 2.505 360 D HA 0.222 4.862 4.640 0.000 0.000 0.250 360 D C -1.231 174.751 176.300 -0.531 0.000 1.164 360 D CA -0.322 53.433 54.000 -0.409 0.000 0.870 360 D CB 1.309 42.065 40.800 -0.073 0.000 1.160 360 D HN 0.655 nan 8.370 nan 0.000 0.549 361 Q N 1.426 120.926 119.800 -0.499 0.000 2.314 361 Q HA 0.266 4.606 4.340 0.000 0.000 0.258 361 Q C 0.052 175.943 176.000 -0.182 0.000 0.954 361 Q CA -0.089 55.542 55.803 -0.287 0.000 0.890 361 Q CB 1.335 30.031 28.738 -0.070 0.000 1.210 361 Q HN 0.388 nan 8.270 nan 0.000 0.410 362 T N 2.075 116.526 114.554 -0.171 0.000 2.897 362 T HA 0.211 4.561 4.350 0.000 0.000 0.294 362 T C -1.725 172.783 174.700 -0.320 0.000 1.004 362 T CA -1.917 60.036 62.100 -0.246 0.000 1.106 362 T CB 0.698 69.445 68.868 -0.202 0.000 0.949 362 T HN 0.426 nan 8.240 nan 0.000 0.520 363 P HA 0.109 nan 4.420 nan 0.000 0.251 363 P C 0.615 177.449 177.300 -0.777 0.000 1.223 363 P CA 0.092 62.784 63.100 -0.681 0.000 0.796 363 P CB -0.213 30.772 31.700 -1.192 0.000 1.068 364 T N -0.427 113.666 114.554 -0.768 0.000 2.828 364 T HA 0.324 4.674 4.350 0.000 0.000 0.290 364 T C -0.013 174.652 174.700 -0.057 0.000 1.019 364 T CA -0.295 61.514 62.100 -0.485 0.000 1.031 364 T CB 0.127 68.798 68.868 -0.328 0.000 1.001 364 T HN 0.382 nan 8.240 nan 0.000 0.531 365 H N -1.076 117.959 119.070 -0.059 0.000 2.961 365 H HA 0.543 5.099 4.556 0.000 0.000 0.371 365 H C 0.550 175.906 175.328 0.047 0.000 1.190 365 H CA -1.135 54.916 56.048 0.004 0.000 1.138 365 H CB 0.614 30.396 29.762 0.033 0.000 1.816 365 H HN 0.336 nan 8.280 nan 0.000 0.551 366 N N 1.403 120.133 118.700 0.051 0.000 2.069 366 N HA -0.284 4.456 4.740 0.000 0.000 0.196 366 N C 1.954 177.422 175.510 -0.070 0.000 1.024 366 N CA 2.404 55.455 53.050 0.001 0.000 0.869 366 N CB -0.673 37.846 38.487 0.053 0.000 1.035 366 N HN 0.760 nan 8.380 nan 0.000 0.434 367 A N -0.438 122.312 122.820 -0.117 0.000 2.019 367 A HA -0.100 4.220 4.320 0.000 0.000 0.219 367 A C 2.140 179.619 177.584 -0.175 0.000 1.164 367 A CA 2.230 54.203 52.037 -0.107 0.000 0.644 367 A CB -0.570 18.437 19.000 0.011 0.000 0.805 367 A HN 0.556 nan 8.150 nan 0.000 0.449 368 T N -4.213 110.129 114.554 -0.355 0.000 2.975 368 T HA 0.247 4.597 4.350 0.000 0.000 0.257 368 T C 0.742 175.485 174.700 0.071 0.000 1.003 368 T CA -0.150 61.868 62.100 -0.137 0.000 0.932 368 T CB -0.238 68.569 68.868 -0.101 0.000 1.087 368 T HN 0.355 nan 8.240 nan 0.000 0.512 369 R N 2.552 123.064 120.500 0.019 0.000 2.585 369 R HA 0.274 4.614 4.340 0.000 0.000 0.275 369 R C -0.570 175.812 176.300 0.138 0.000 1.018 369 R CA 0.592 56.762 56.100 0.117 0.000 1.072 369 R CB 0.204 30.535 30.300 0.050 0.000 0.953 369 R HN 0.570 nan 8.270 nan 0.000 0.419 370 D N 3.521 124.048 120.400 0.212 0.000 2.714 370 D HA 0.302 4.942 4.640 0.000 0.000 0.278 370 D C -2.321 174.088 176.300 0.180 0.000 1.102 370 D CA -2.006 52.098 54.000 0.173 0.000 1.108 370 D CB 0.818 41.787 40.800 0.283 0.000 1.444 370 D HN 0.164 nan 8.370 nan 0.000 0.568 371 P HA 0.034 nan 4.420 nan 0.000 0.225 371 P C 1.133 178.719 177.300 0.476 0.000 1.148 371 P CA 0.991 64.214 63.100 0.205 0.000 0.779 371 P CB 0.223 31.840 31.700 -0.138 0.000 0.780 372 R N -0.496 120.219 120.500 0.357 0.000 2.070 372 R HA -0.018 4.322 4.340 0.000 0.000 0.233 372 R C 0.494 176.929 176.300 0.226 0.000 1.137 372 R CA 1.005 57.283 56.100 0.298 0.000 0.945 372 R CB -0.294 30.123 30.300 0.196 0.000 0.845 372 R HN 0.155 nan 8.270 nan 0.000 0.430 373 I N 2.004 122.694 120.570 0.199 0.000 2.782 373 I HA 0.179 4.349 4.170 0.000 0.000 0.279 373 I C -2.386 173.821 176.117 0.151 0.000 1.247 373 I CA -2.147 59.251 61.300 0.164 0.000 1.062 373 I CB 1.428 39.527 38.000 0.165 0.000 1.421 373 I HN -0.076 nan 8.210 nan 0.000 0.558 374 P HA 0.163 nan 4.420 nan 0.000 0.214 374 P C -0.471 176.887 177.300 0.096 0.000 1.826 374 P CA 0.098 63.294 63.100 0.160 0.000 0.977 374 P CB 0.241 32.092 31.700 0.252 0.000 1.930 375 D N 0.131 120.552 120.400 0.034 0.000 2.440 375 D HA 0.563 5.203 4.640 0.000 0.000 0.258 375 D C -0.037 176.242 176.300 -0.034 0.000 1.092 375 D CA -0.786 53.212 54.000 -0.004 0.000 1.016 375 D CB 1.923 42.704 40.800 -0.031 0.000 1.141 375 D HN 0.157 nan 8.370 nan 0.000 0.552 376 G N -0.655 108.123 108.800 -0.035 0.000 2.866 376 G HA2 0.357 4.317 3.960 0.000 0.000 0.289 376 G HA3 0.357 4.317 3.960 0.000 0.000 0.289 376 G C -1.031 173.836 174.900 -0.055 0.000 1.396 376 G CA -0.793 44.283 45.100 -0.038 0.000 0.848 376 G HN 0.436 nan 8.290 nan 0.000 0.515 377 D N 0.210 120.579 120.400 -0.052 0.000 2.506 377 D HA 0.353 4.993 4.640 0.000 0.000 0.234 377 D C 0.326 176.578 176.300 -0.079 0.000 1.143 377 D CA 0.668 54.613 54.000 -0.091 0.000 0.871 377 D CB 0.861 41.649 40.800 -0.020 0.000 1.190 377 D HN 0.195 nan 8.370 nan 0.000 0.459 378 R N 0.840 121.294 120.500 -0.077 0.000 2.803 378 R HA 0.480 4.820 4.340 0.000 0.000 0.276 378 R C -0.954 175.457 176.300 0.185 0.000 0.978 378 R CA -0.725 55.406 56.100 0.052 0.000 0.939 378 R CB 0.925 31.291 30.300 0.109 0.000 1.179 378 R HN 0.307 nan 8.270 nan 0.000 0.472 379 Y N 1.147 121.642 120.300 0.324 0.000 2.341 379 Y HA 0.457 5.007 4.550 0.000 0.000 0.338 379 Y C -0.697 175.481 175.900 0.464 0.000 0.965 379 Y CA -1.324 57.021 58.100 0.408 0.000 1.108 379 Y CB 1.111 39.758 38.460 0.313 0.000 1.180 379 Y HN 0.448 nan 8.280 nan 0.000 0.458 380 F N 2.388 122.557 119.950 0.365 0.000 2.436 380 F HA 0.715 5.242 4.527 0.000 0.000 0.340 380 F C 0.061 175.989 175.800 0.213 0.000 1.113 380 F CA -1.001 57.137 58.000 0.231 0.000 1.022 380 F CB 1.530 40.614 39.000 0.140 0.000 1.128 380 F HN 0.511 nan 8.300 nan 0.000 0.466 381 A N 2.738 125.769 122.820 0.352 0.000 2.332 381 A HA 0.750 5.070 4.320 0.000 0.000 0.300 381 A C -0.915 176.768 177.584 0.165 0.000 1.153 381 A CA -0.470 51.724 52.037 0.261 0.000 0.764 381 A CB 1.003 20.202 19.000 0.331 0.000 1.174 381 A HN 0.621 nan 8.150 nan 0.000 0.467 382 S N 1.441 117.239 115.700 0.164 0.000 2.568 382 S HA 0.822 5.292 4.470 0.000 0.000 0.293 382 S C -0.802 173.878 174.600 0.132 0.000 1.089 382 S CA -0.514 57.769 58.200 0.137 0.000 0.945 382 S CB 1.401 64.712 63.200 0.185 0.000 1.077 382 S HN 0.615 nan 8.310 nan 0.000 0.485 383 L N 1.338 122.646 121.223 0.143 0.000 2.408 383 L HA 0.867 5.207 4.340 0.000 0.000 0.268 383 L C 0.134 177.090 176.870 0.144 0.000 0.986 383 L CA -0.536 54.386 54.840 0.136 0.000 0.820 383 L CB 2.362 44.508 42.059 0.147 0.000 1.303 383 L HN 0.856 nan 8.230 nan 0.000 0.411 384 G N 1.225 110.101 108.800 0.127 0.000 2.690 384 G HA2 0.854 4.814 3.960 0.000 0.000 0.291 384 G HA3 0.854 4.814 3.960 0.000 0.000 0.291 384 G C -2.042 172.945 174.900 0.146 0.000 1.403 384 G CA -0.321 44.862 45.100 0.137 0.000 0.864 384 G HN 0.781 nan 8.290 nan 0.000 0.480 385 A N -0.954 121.972 122.820 0.177 0.000 2.549 385 A HA 0.966 5.286 4.320 0.000 0.000 0.297 385 A C -0.261 177.459 177.584 0.226 0.000 1.061 385 A CA -0.078 52.106 52.037 0.246 0.000 0.690 385 A CB 1.934 21.134 19.000 0.333 0.000 1.287 385 A HN 2.018 nan 8.150 nan 0.000 0.402 386 G N -0.546 108.385 108.800 0.218 0.000 2.638 386 G HA2 0.582 4.542 3.960 0.000 0.000 0.302 386 G HA3 0.582 4.542 3.960 0.000 0.000 0.302 386 G C -1.969 172.899 174.900 -0.053 0.000 1.365 386 G CA -0.405 44.746 45.100 0.085 0.000 0.987 386 G HN 1.120 nan 8.290 nan 0.000 0.495 387 Y N 2.285 122.360 120.300 -0.374 0.000 2.346 387 Y HA 0.568 5.118 4.550 0.000 0.000 0.332 387 Y C 0.203 175.795 175.900 -0.513 0.000 0.985 387 Y CA -1.229 56.438 58.100 -0.722 0.000 1.112 387 Y CB 1.345 39.115 38.460 -1.150 0.000 1.170 387 Y HN 0.708 nan 8.280 nan 0.000 0.447 388 R N 4.639 124.549 120.500 -0.983 0.000 2.312 388 R HA 0.474 4.815 4.340 0.000 0.000 0.311 388 R C -1.505 174.201 176.300 -0.990 0.000 1.004 388 R CA -0.539 55.161 56.100 -0.666 0.000 0.902 388 R CB 0.823 30.903 30.300 -0.367 0.000 1.073 388 R HN 0.454 nan 8.270 nan 0.000 0.457 389 F N 2.997 122.667 119.950 -0.467 0.000 2.529 389 F HA -0.011 4.516 4.527 0.000 0.000 0.365 389 F C 1.427 177.112 175.800 -0.192 0.000 1.102 389 F CA 0.223 58.051 58.000 -0.287 0.000 1.271 389 F CB 1.172 40.139 39.000 -0.054 0.000 1.120 389 F HN 0.660 nan 8.300 nan 0.000 0.579 390 Q N 1.157 120.996 119.800 0.065 0.000 1.965 390 Q HA -0.134 4.206 4.340 0.000 0.000 0.200 390 Q C 1.565 177.622 176.000 0.095 0.000 0.981 390 Q CA 1.761 57.599 55.803 0.058 0.000 0.834 390 Q CB -0.919 27.878 28.738 0.097 0.000 0.900 390 Q HN 0.560 nan 8.270 nan 0.000 0.426 391 S N -1.214 114.571 115.700 0.143 0.000 2.685 391 S HA 0.404 4.874 4.470 0.000 0.000 0.240 391 S C 0.051 174.700 174.600 0.082 0.000 0.967 391 S CA -0.574 57.683 58.200 0.096 0.000 1.009 391 S CB -0.184 63.068 63.200 0.086 0.000 0.776 391 S HN 0.212 nan 8.310 nan 0.000 0.467 392 M N 1.778 121.442 119.600 0.107 0.000 2.456 392 M HA 0.521 5.001 4.480 0.000 0.000 0.324 392 M C -2.756 173.598 176.300 0.091 0.000 1.124 392 M CA -2.143 53.206 55.300 0.082 0.000 0.959 392 M CB 1.515 34.163 32.600 0.080 0.000 1.692 392 M HN -0.199 nan 8.290 nan 0.000 0.444 393 P HA 0.065 nan 4.420 nan 0.000 0.279 393 P C -1.242 176.094 177.300 0.059 0.000 1.451 393 P CA 0.579 63.736 63.100 0.095 0.000 0.783 393 P CB -0.046 31.741 31.700 0.144 0.000 1.490 394 E N -0.685 119.559 120.200 0.074 0.000 6.247 394 E HA -0.085 4.265 4.350 0.000 0.000 0.184 394 E C -1.048 175.622 176.600 0.117 0.000 1.139 394 E CA 0.372 56.794 56.400 0.036 0.000 1.420 394 E CB -1.387 28.277 29.700 -0.060 0.000 0.963 394 E HN 0.226 nan 8.360 nan 0.000 0.328 395 L N 1.944 123.293 121.223 0.209 0.000 2.482 395 L HA 0.606 4.946 4.340 0.000 0.000 0.269 395 L C -0.544 176.513 176.870 0.311 0.000 0.967 395 L CA -0.205 54.804 54.840 0.283 0.000 0.851 395 L CB 1.755 43.933 42.059 0.198 0.000 1.242 395 L HN 0.409 nan 8.230 nan 0.000 0.404 396 S N 5.698 121.518 115.700 0.200 0.000 2.537 396 S HA 0.799 5.269 4.470 0.000 0.000 0.301 396 S C -0.614 174.080 174.600 0.156 0.000 1.092 396 S CA -0.877 57.397 58.200 0.123 0.000 1.048 396 S CB 2.329 65.542 63.200 0.021 0.000 1.053 396 S HN 0.450 nan 8.310 nan 0.000 0.501 397 I N 2.109 122.755 120.570 0.127 0.000 2.474 397 I HA 0.576 4.746 4.170 0.000 0.000 0.294 397 I C -0.897 175.278 176.117 0.097 0.000 1.005 397 I CA -0.504 60.883 61.300 0.146 0.000 1.113 397 I CB 1.746 39.866 38.000 0.199 0.000 1.289 397 I HN 0.680 nan 8.210 nan 0.000 0.436 398 D N 3.566 124.038 120.400 0.119 0.000 2.671 398 D HA 0.793 5.433 4.640 0.000 0.000 0.232 398 D C -0.707 175.682 176.300 0.148 0.000 1.114 398 D CA -0.221 53.855 54.000 0.125 0.000 0.858 398 D CB 2.606 43.476 40.800 0.117 0.000 1.544 398 D HN 0.682 nan 8.370 nan 0.000 0.471 399 A N 0.316 123.233 122.820 0.163 0.000 2.454 399 A HA 0.974 5.294 4.320 0.000 0.000 0.302 399 A C -1.376 176.312 177.584 0.173 0.000 1.079 399 A CA -0.528 51.611 52.037 0.171 0.000 0.731 399 A CB 1.823 20.929 19.000 0.177 0.000 1.299 399 A HN 0.671 nan 8.150 nan 0.000 0.413 400 A N 0.018 122.940 122.820 0.171 0.000 2.604 400 A HA 0.684 5.004 4.320 0.000 0.000 0.295 400 A C -1.944 175.725 177.584 0.141 0.000 1.067 400 A CA -0.358 51.779 52.037 0.167 0.000 0.683 400 A CB 1.026 20.144 19.000 0.196 0.000 1.281 400 A HN 1.910 nan 8.150 nan 0.000 0.407 401 Y N 0.896 121.180 120.300 -0.027 0.000 2.442 401 Y HA 0.738 5.288 4.550 0.000 0.000 0.344 401 Y C -0.420 175.408 175.900 -0.122 0.000 0.976 401 Y CA -0.538 57.449 58.100 -0.188 0.000 1.040 401 Y CB 2.203 40.554 38.460 -0.181 0.000 1.228 401 Y HN 0.970 nan 8.280 nan 0.000 0.451 402 S N 5.454 120.538 115.700 -1.026 0.000 2.575 402 S HA 0.674 5.144 4.470 0.000 0.000 0.278 402 S C -1.826 172.212 174.600 -0.937 0.000 1.139 402 S CA -0.719 57.101 58.200 -0.633 0.000 0.954 402 S CB 0.832 64.012 63.200 -0.034 0.000 1.054 402 S HN 0.798 nan 8.310 nan 0.000 0.483 403 R N 2.757 122.859 120.500 -0.664 0.000 2.514 403 R HA 0.625 4.965 4.340 0.000 0.000 0.301 403 R C -1.499 174.430 176.300 -0.619 0.000 0.962 403 R CA -0.324 55.372 56.100 -0.674 0.000 0.882 403 R CB 1.068 31.031 30.300 -0.563 0.000 1.143 403 R HN 0.579 nan 8.270 nan 0.000 0.452 404 Q N 3.883 123.253 119.800 -0.716 0.000 2.341 404 Q HA 0.391 4.732 4.340 0.000 0.000 0.268 404 Q C -1.284 174.405 176.000 -0.518 0.000 1.013 404 Q CA -0.079 55.330 55.803 -0.656 0.000 0.798 404 Q CB 1.351 29.622 28.738 -0.778 0.000 1.253 404 Q HN 0.495 nan 8.270 nan 0.000 0.457 405 F N 1.652 121.554 119.950 -0.081 0.000 2.371 405 F HA 0.426 4.953 4.527 0.000 0.000 0.363 405 F C -0.023 175.777 175.800 0.000 0.000 1.122 405 F CA -0.961 57.041 58.000 0.002 0.000 1.129 405 F CB 0.781 39.846 39.000 0.107 0.000 1.173 405 F HN 0.162 nan 8.300 nan 0.000 0.489 406 V N 3.979 123.949 119.914 0.094 0.000 2.427 406 V HA 0.304 4.424 4.120 0.000 0.000 0.286 406 V C -0.059 176.074 176.094 0.066 0.000 1.034 406 V CA -1.339 60.987 62.300 0.044 0.000 0.893 406 V CB 1.494 33.310 31.823 -0.012 0.000 0.982 406 V HN 0.694 nan 8.190 nan 0.000 0.452 407 K N 3.037 123.464 120.400 0.045 0.000 2.295 407 K HA 0.315 4.635 4.320 0.000 0.000 0.270 407 K C 0.076 176.699 176.600 0.039 0.000 1.011 407 K CA -0.376 55.938 56.287 0.046 0.000 0.953 407 K CB 1.235 33.751 32.500 0.026 0.000 0.956 407 K HN 0.721 nan 8.250 nan 0.000 0.477 408 E N 2.312 122.537 120.200 0.041 0.000 2.366 408 E HA 0.066 4.416 4.350 0.000 0.000 0.266 408 E C -0.610 176.008 176.600 0.031 0.000 1.015 408 E CA -0.726 55.695 56.400 0.036 0.000 0.906 408 E CB 0.634 30.351 29.700 0.029 0.000 0.979 408 E HN 0.493 nan 8.360 nan 0.000 0.443 409 V N 2.285 122.221 119.914 0.036 0.000 2.864 409 V HA 0.693 4.813 4.120 0.000 0.000 0.314 409 V C -2.467 173.650 176.094 0.038 0.000 1.073 409 V CA -2.382 59.940 62.300 0.035 0.000 0.956 409 V CB 1.454 33.299 31.823 0.037 0.000 1.023 409 V HN 0.651 nan 8.190 nan 0.000 0.435 410 P HA 0.535 nan 4.420 nan 0.000 0.284 410 P C -1.496 175.834 177.300 0.048 0.000 1.258 410 P CA -0.444 62.674 63.100 0.031 0.000 0.824 410 P CB 1.859 33.573 31.700 0.023 0.000 1.038 411 L N 3.643 124.904 121.223 0.063 0.000 2.372 411 L HA 0.367 4.707 4.340 0.000 0.000 0.274 411 L C 0.867 177.752 176.870 0.025 0.000 0.988 411 L CA 0.244 55.123 54.840 0.065 0.000 0.833 411 L CB 1.738 43.890 42.059 0.155 0.000 1.236 411 L HN 0.232 nan 8.230 nan 0.000 0.410 412 K N 1.284 121.679 120.400 -0.008 0.000 2.646 412 K HA 0.269 4.589 4.320 0.000 0.000 0.206 412 K C -0.195 176.380 176.600 -0.041 0.000 1.069 412 K CA -0.224 56.054 56.287 -0.015 0.000 1.067 412 K CB 0.518 33.020 32.500 0.003 0.000 0.807 412 K HN 0.520 nan 8.250 nan 0.000 0.482 413 T N 1.318 115.808 114.554 -0.107 0.000 2.905 413 T HA 0.062 4.412 4.350 0.000 0.000 0.299 413 T C 0.438 175.142 174.700 0.006 0.000 1.024 413 T CA 0.194 62.232 62.100 -0.103 0.000 1.151 413 T CB 0.911 69.607 68.868 -0.286 0.000 0.987 413 T HN -0.160 nan 8.240 nan 0.000 0.535 414 V N 4.217 124.229 119.914 0.164 0.000 2.540 414 V HA 0.349 4.470 4.120 0.000 0.000 0.302 414 V C 0.067 176.320 176.094 0.264 0.000 1.035 414 V CA -1.133 61.306 62.300 0.231 0.000 0.873 414 V CB 1.968 33.854 31.823 0.105 0.000 0.992 414 V HN 0.753 nan 8.190 nan 0.000 0.428 415 N N 3.382 122.217 118.700 0.226 0.000 2.479 415 N HA 0.296 5.036 4.740 0.000 0.000 0.285 415 N C 0.027 175.515 175.510 -0.038 0.000 1.075 415 N CA -0.358 52.671 53.050 -0.036 0.000 0.967 415 N CB 1.431 39.697 38.487 -0.368 0.000 1.137 415 N HN 0.833 nan 8.380 nan 0.000 0.472 416 Q N 1.089 120.846 119.800 -0.071 0.000 2.584 416 Q HA 0.106 4.446 4.340 0.000 0.000 0.218 416 Q C -0.103 175.861 176.000 -0.061 0.000 1.079 416 Q CA -0.254 55.515 55.803 -0.058 0.000 1.008 416 Q CB 0.731 29.418 28.738 -0.085 0.000 1.267 416 Q HN 0.380 nan 8.270 nan 0.000 0.586 417 D N 1.082 121.473 120.400 -0.014 0.000 2.127 417 D HA -0.239 4.401 4.640 0.000 0.000 0.190 417 D C 1.926 178.225 176.300 -0.001 0.000 1.000 417 D CA 2.333 56.359 54.000 0.043 0.000 0.839 417 D CB -0.351 40.552 40.800 0.172 0.000 0.955 417 D HN 0.746 nan 8.370 nan 0.000 0.446 418 R N 0.703 121.068 120.500 -0.224 0.000 2.293 418 R HA -0.014 4.326 4.340 0.000 0.000 0.219 418 R C 1.699 177.817 176.300 -0.303 0.000 1.091 418 R CA 0.697 56.471 56.100 -0.544 0.000 1.004 418 R CB -0.412 29.230 30.300 -1.096 0.000 0.865 418 R HN 0.232 nan 8.270 nan 0.000 0.469 419 L N 0.266 121.353 121.223 -0.227 0.000 2.700 419 L HA 0.342 4.682 4.340 0.000 0.000 0.234 419 L C 0.832 177.578 176.870 -0.207 0.000 1.156 419 L CA 0.392 55.097 54.840 -0.226 0.000 0.946 419 L CB 0.680 42.587 42.059 -0.254 0.000 1.216 419 L HN 0.654 nan 8.230 nan 0.000 0.493 420 G N -0.643 108.076 108.800 -0.135 0.000 2.213 420 G HA2 -0.232 3.728 3.960 0.000 0.000 0.226 420 G HA3 -0.232 3.728 3.960 0.000 0.000 0.226 420 G C 0.960 175.848 174.900 -0.019 0.000 0.992 420 G CA -0.171 44.877 45.100 -0.086 0.000 0.632 420 G HN 0.520 nan 8.290 nan 0.000 0.511 421 G N -0.328 108.454 108.800 -0.030 0.000 2.168 421 G HA2 0.159 4.120 3.960 0.000 0.000 0.257 421 G HA3 0.159 4.120 3.960 0.000 0.000 0.257 421 G C 1.429 176.410 174.900 0.135 0.000 0.997 421 G CA 1.202 46.340 45.100 0.063 0.000 0.708 421 G HN 2.066 nan 8.290 nan 0.000 0.520 422 G N -0.583 108.269 108.800 0.087 0.000 2.563 422 G HA2 0.783 4.743 3.960 0.000 0.000 0.283 422 G HA3 0.783 4.743 3.960 0.000 0.000 0.283 422 G C 0.131 175.284 174.900 0.423 0.000 1.309 422 G CA -0.050 45.177 45.100 0.212 0.000 1.022 422 G HN 1.331 nan 8.290 nan 0.000 0.501 423 R N -1.561 119.219 120.500 0.467 0.000 2.663 423 R HA 0.560 4.900 4.340 0.000 0.000 0.267 423 R C -1.680 174.665 176.300 0.076 0.000 1.038 423 R CA -0.917 55.376 56.100 0.322 0.000 0.886 423 R CB 0.921 31.326 30.300 0.176 0.000 1.249 423 R HN 0.383 nan 8.270 nan 0.000 0.463 424 L N 0.858 121.946 121.223 -0.225 0.000 2.334 424 L HA 0.544 4.884 4.340 0.000 0.000 0.272 424 L C -0.804 176.076 176.870 0.016 0.000 1.020 424 L CA -0.919 53.793 54.840 -0.213 0.000 0.812 424 L CB 1.785 43.543 42.059 -0.502 0.000 1.264 424 L HN 0.738 nan 8.230 nan 0.000 0.439 425 D N 0.997 121.470 120.400 0.120 0.000 2.328 425 D HA 0.585 5.225 4.640 0.000 0.000 0.243 425 D C -0.488 175.863 176.300 0.086 0.000 1.324 425 D CA 0.034 54.109 54.000 0.124 0.000 0.966 425 D CB 1.163 42.087 40.800 0.208 0.000 1.324 425 D HN 0.699 nan 8.370 nan 0.000 0.549 426 G N 1.735 110.559 108.800 0.041 0.000 2.500 426 G HA2 0.658 4.618 3.960 0.000 0.000 0.299 426 G HA3 0.658 4.618 3.960 0.000 0.000 0.299 426 G C -1.453 173.362 174.900 -0.141 0.000 1.242 426 G CA -0.904 44.098 45.100 -0.164 0.000 0.859 426 G HN 0.411 nan 8.290 nan 0.000 0.481 427 R N -1.201 119.118 120.500 -0.302 0.000 2.668 427 R HA 0.796 5.137 4.340 0.000 0.000 0.272 427 R C -0.919 175.343 176.300 -0.064 0.000 1.019 427 R CA -0.714 55.323 56.100 -0.104 0.000 0.894 427 R CB 1.843 32.102 30.300 -0.068 0.000 1.228 427 R HN 1.147 nan 8.270 nan 0.000 0.460 428 A N 1.254 124.127 122.820 0.089 0.000 2.317 428 A HA 0.647 4.967 4.320 0.000 0.000 0.327 428 A C -0.676 176.971 177.584 0.106 0.000 1.178 428 A CA -0.641 51.502 52.037 0.176 0.000 0.817 428 A CB 1.657 20.812 19.000 0.259 0.000 1.189 428 A HN 0.649 nan 8.150 nan 0.000 0.489 429 T N 2.003 116.620 114.554 0.106 0.000 2.812 429 T HA 0.617 4.967 4.350 0.000 0.000 0.282 429 T C -0.249 174.480 174.700 0.049 0.000 0.990 429 T CA -0.190 61.947 62.100 0.061 0.000 0.960 429 T CB 1.144 70.038 68.868 0.043 0.000 0.948 429 T HN 0.588 nan 8.240 nan 0.000 0.438 430 S N 2.744 118.457 115.700 0.022 0.000 2.599 430 S HA 0.757 5.227 4.470 0.000 0.000 0.294 430 S C -0.798 173.768 174.600 -0.058 0.000 1.094 430 S CA -1.016 57.171 58.200 -0.022 0.000 0.931 430 S CB 1.846 65.035 63.200 -0.018 0.000 1.093 430 S HN 0.563 nan 8.310 nan 0.000 0.488 431 K N 0.105 120.435 120.400 -0.115 0.000 2.527 431 K HA 0.699 5.019 4.320 0.000 0.000 0.260 431 K C -0.751 175.705 176.600 -0.239 0.000 0.937 431 K CA -0.693 55.494 56.287 -0.168 0.000 0.826 431 K CB 2.358 34.775 32.500 -0.138 0.000 1.359 431 K HN 0.753 nan 8.250 nan 0.000 0.434 432 G N 1.208 109.819 108.800 -0.315 0.000 2.667 432 G HA2 0.584 4.544 3.960 0.000 0.000 0.298 432 G HA3 0.584 4.544 3.960 0.000 0.000 0.298 432 G C -1.859 172.788 174.900 -0.423 0.000 1.377 432 G CA -0.555 44.331 45.100 -0.357 0.000 0.964 432 G HN 0.516 nan 8.290 nan 0.000 0.493 433 Q N -0.424 119.134 119.800 -0.402 0.000 2.353 433 Q HA 0.702 5.042 4.340 0.000 0.000 0.275 433 Q C -2.002 173.682 176.000 -0.526 0.000 1.029 433 Q CA -0.973 54.520 55.803 -0.516 0.000 0.848 433 Q CB 2.582 31.106 28.738 -0.356 0.000 1.390 433 Q HN 0.452 nan 8.270 nan 0.000 0.401 434 V N 2.359 121.811 119.914 -0.769 0.000 2.656 434 V HA 0.594 4.714 4.120 0.000 0.000 0.307 434 V C -1.260 174.392 176.094 -0.737 0.000 1.051 434 V CA -0.633 61.254 62.300 -0.689 0.000 0.893 434 V CB 1.558 32.780 31.823 -1.001 0.000 0.999 434 V HN 0.708 nan 8.190 nan 0.000 0.426 435 F N 1.994 121.811 119.950 -0.222 0.000 2.444 435 F HA 0.719 5.246 4.527 0.000 0.000 0.342 435 F C 0.476 176.204 175.800 -0.120 0.000 1.121 435 F CA -0.329 57.638 58.000 -0.056 0.000 0.997 435 F CB 2.088 41.103 39.000 0.025 0.000 1.130 435 F HN 0.428 nan 8.300 nan 0.000 0.454 436 S N 3.425 119.161 115.700 0.059 0.000 2.526 436 S HA 0.871 5.342 4.470 0.000 0.000 0.293 436 S C -1.707 172.979 174.600 0.144 0.000 1.092 436 S CA -0.453 57.773 58.200 0.043 0.000 0.980 436 S CB 1.233 64.405 63.200 -0.046 0.000 1.048 436 S HN 0.561 nan 8.310 nan 0.000 0.483 437 L N 3.481 124.800 121.223 0.159 0.000 2.493 437 L HA 0.732 5.072 4.340 0.000 0.000 0.265 437 L C -0.864 176.099 176.870 0.154 0.000 0.954 437 L CA 0.179 55.115 54.840 0.161 0.000 0.844 437 L CB 2.127 44.282 42.059 0.161 0.000 1.302 437 L HN 0.800 nan 8.230 nan 0.000 0.405 438 S N 2.912 118.701 115.700 0.148 0.000 2.588 438 S HA 1.006 5.476 4.470 0.000 0.000 0.275 438 S C -1.102 173.573 174.600 0.126 0.000 1.130 438 S CA -0.273 58.012 58.200 0.140 0.000 0.855 438 S CB 2.023 65.321 63.200 0.164 0.000 1.116 438 S HN 1.070 nan 8.310 nan 0.000 0.472 439 A N 1.443 124.328 122.820 0.109 0.000 2.335 439 A HA 0.757 5.078 4.320 0.000 0.000 0.304 439 A C -0.399 177.244 177.584 0.097 0.000 1.118 439 A CA -0.688 51.409 52.037 0.101 0.000 0.757 439 A CB 1.141 20.179 19.000 0.063 0.000 1.188 439 A HN 0.798 nan 8.150 nan 0.000 0.460 440 T N 2.243 116.864 114.554 0.111 0.000 2.779 440 T HA 0.450 4.800 4.350 0.000 0.000 0.280 440 T C -1.363 173.412 174.700 0.125 0.000 0.987 440 T CA -0.015 62.147 62.100 0.103 0.000 0.966 440 T CB 0.601 69.526 68.868 0.094 0.000 0.933 440 T HN 0.454 nan 8.240 nan 0.000 0.442 441 Y N 2.634 122.855 120.300 -0.133 0.000 2.356 441 Y HA 0.368 4.919 4.550 0.000 0.000 0.334 441 Y C -0.017 175.743 175.900 -0.233 0.000 0.958 441 Y CA -1.894 56.066 58.100 -0.233 0.000 1.196 441 Y CB 1.080 39.280 38.460 -0.433 0.000 1.137 441 Y HN 0.650 nan 8.280 nan 0.000 0.485 442 D N 6.769 126.961 120.400 -0.347 0.000 3.057 442 D HA 0.084 4.725 4.640 0.000 0.000 0.246 442 D C -0.411 175.782 176.300 -0.178 0.000 1.238 442 D CA -0.272 53.639 54.000 -0.150 0.000 0.949 442 D CB -0.893 39.876 40.800 -0.052 0.000 1.086 442 D HN 0.407 nan 8.370 nan 0.000 0.487 443 F N 0.353 119.950 119.950 -0.588 0.000 2.556 443 F HA 0.346 4.873 4.527 0.000 0.000 0.344 443 F C 0.233 175.995 175.800 -0.064 0.000 1.255 443 F CA -0.661 57.068 58.000 -0.451 0.000 1.091 443 F CB -0.220 38.607 39.000 -0.289 0.000 1.325 443 F HN 0.152 nan 8.300 nan 0.000 0.627 444 H N 0.000 119.082 119.070 0.020 0.000 2.539 444 H HA 0.000 4.556 4.556 0.000 0.000 0.296 444 H CA 0.000 56.038 56.048 -0.016 0.000 1.023 444 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 444 H HN 0.000 nan 8.280 nan 0.000 0.496