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 1bt3_1_A DATA FIRST_RESID 1 DATA SEQUENCE APIQAPEISK cVVPPADLPP GAVVDNccPP VASNIVDYKL PAVTTMKVRP DATA SEQUENCE AAHTMDKDAI AKFAKAVELM KALPADDPRN FYQQALVHcA YCNGGYDQVN DATA SEQUENCE FPDQEIQVHN SWLFFPFHRW YLYFYERILG KLIGDPSFGL PFWNWDNPGG DATA SEQUENCE MVLPDFLNDS TSSLYDSNRN QSHLPPVVVD LGYNGADTDV TDQQRITDNL DATA SEQUENCE ALMYKQMVTN AGTAELFLGK AYRAGDAPSP GAGSIETSPH IPIHRWVGDP DATA SEQUENCE RNTNNEDMGN FYSAGRDIAF YCHHSNVDRM WTIWQQLAXX XXXRDYTDSD DATA SEQUENCE WLNATFLFYD ENGQAVKVRI GDSLDNQKMG YKYAKTPLPW L 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 0.000 177.607 177.584 0.038 0.000 1.274 1 A CA 0.000 52.064 52.037 0.045 0.000 0.836 1 A CB 0.000 19.039 19.000 0.065 0.000 0.831 2 P HA 0.444 nan 4.420 nan 0.000 0.274 2 P C -0.207 177.094 177.300 0.000 0.000 1.237 2 P CA -0.158 62.963 63.100 0.036 0.000 0.793 2 P CB 0.641 32.340 31.700 -0.001 0.000 0.977 3 I N -0.218 120.349 120.570 -0.005 0.000 2.396 3 I HA 0.169 4.337 4.170 -0.003 0.000 0.289 3 I C 0.096 176.186 176.117 -0.045 0.000 1.056 3 I CA 0.069 61.353 61.300 -0.027 0.000 1.365 3 I CB 0.135 38.141 38.000 0.011 0.000 1.407 3 I HN 0.213 nan 8.210 nan 0.000 0.509 4 Q N 5.408 125.196 119.800 -0.021 0.000 2.260 4 Q HA 0.620 4.958 4.340 -0.003 0.000 0.238 4 Q C 0.091 176.060 176.000 -0.051 0.000 0.948 4 Q CA -0.800 54.975 55.803 -0.046 0.000 0.895 4 Q CB 1.231 29.957 28.738 -0.020 0.000 1.218 4 Q HN 0.920 nan 8.270 nan 0.000 0.470 5 A N 3.025 125.797 122.820 -0.080 0.000 2.498 5 A HA 0.246 4.564 4.320 -0.003 0.000 0.239 5 A C -1.951 175.552 177.584 -0.136 0.000 1.068 5 A CA -0.897 51.097 52.037 -0.071 0.000 0.766 5 A CB -0.453 18.496 19.000 -0.085 0.000 1.003 5 A HN 0.457 nan 8.150 nan 0.000 0.497 6 P HA 0.119 nan 4.420 nan 0.000 0.273 6 P C -0.713 176.403 177.300 -0.307 0.000 1.250 6 P CA -0.130 62.716 63.100 -0.424 0.000 0.793 6 P CB 0.545 31.530 31.700 -1.191 0.000 1.011 7 E N 0.972 121.057 120.200 -0.192 0.000 1.993 7 E HA 0.117 4.465 4.350 -0.003 0.000 0.271 7 E C 1.202 177.776 176.600 -0.043 0.000 1.008 7 E CA -0.591 55.753 56.400 -0.094 0.000 0.814 7 E CB 0.117 29.793 29.700 -0.041 0.000 1.098 7 E HN 0.238 nan 8.360 nan 0.000 0.407 8 I N 1.701 122.237 120.570 -0.057 0.000 2.227 8 I HA -0.366 3.802 4.170 -0.003 0.000 0.250 8 I C 2.254 178.426 176.117 0.091 0.000 1.087 8 I CA 1.730 63.062 61.300 0.052 0.000 1.352 8 I CB -1.535 36.478 38.000 0.022 0.000 1.043 8 I HN 0.392 nan 8.210 nan 0.000 0.425 9 S N -0.069 115.659 115.700 0.047 0.000 2.481 9 S HA -0.052 4.416 4.470 -0.003 0.000 0.231 9 S C 1.303 175.930 174.600 0.044 0.000 0.996 9 S CA 0.442 58.668 58.200 0.043 0.000 0.942 9 S CB -0.225 62.989 63.200 0.024 0.000 0.768 9 S HN 0.481 nan 8.310 nan 0.000 0.520 10 K N 0.967 121.402 120.400 0.058 0.000 2.832 10 K HA 0.267 4.585 4.320 -0.003 0.000 0.211 10 K C -0.519 176.132 176.600 0.084 0.000 1.112 10 K CA -0.310 56.010 56.287 0.054 0.000 1.108 10 K CB 0.285 32.808 32.500 0.039 0.000 0.899 10 K HN 0.405 nan 8.250 nan 0.000 0.464 11 c N 1.636 120.288 118.600 0.087 0.000 2.629 11 c HA 0.147 4.715 4.570 -0.003 0.000 0.410 11 c C 0.898 174.951 174.090 -0.061 0.000 1.339 11 c CA -0.538 55.797 56.329 0.010 0.000 1.810 11 c CB -0.433 42.057 42.510 -0.033 0.000 2.549 11 c HN 0.245 nan 8.230 nan 0.000 0.589 12 V N 7.960 127.811 119.914 -0.105 0.000 2.450 12 V HA 0.196 4.314 4.120 -0.003 0.000 0.281 12 V C 0.404 176.440 176.094 -0.098 0.000 1.019 12 V CA 0.309 62.559 62.300 -0.084 0.000 1.062 12 V CB 0.658 32.433 31.823 -0.080 0.000 0.979 12 V HN 0.722 nan 8.190 nan 0.000 0.477 13 V N 8.009 127.885 119.914 -0.064 0.000 2.407 13 V HA 0.450 4.568 4.120 -0.003 0.000 0.291 13 V C -1.431 174.634 176.094 -0.049 0.000 1.018 13 V CA -1.078 61.186 62.300 -0.060 0.000 0.842 13 V CB 1.828 33.625 31.823 -0.043 0.000 0.996 13 V HN 0.861 nan 8.190 nan 0.000 0.426 14 P HA 0.482 nan 4.420 nan 0.000 0.279 14 P C -2.924 174.325 177.300 -0.085 0.000 1.276 14 P CA -2.109 60.948 63.100 -0.072 0.000 0.801 14 P CB 0.378 32.033 31.700 -0.074 0.000 1.127 15 P HA -0.044 nan 4.420 nan 0.000 0.264 15 P C 0.745 177.997 177.300 -0.080 0.000 1.183 15 P CA 0.492 63.529 63.100 -0.106 0.000 0.763 15 P CB 0.101 31.741 31.700 -0.100 0.000 0.807 16 A N 3.820 126.601 122.820 -0.065 0.000 1.940 16 A HA -0.185 4.133 4.320 -0.003 0.000 0.219 16 A C 1.265 178.824 177.584 -0.041 0.000 1.176 16 A CA 1.771 53.782 52.037 -0.044 0.000 0.631 16 A CB -0.690 18.295 19.000 -0.025 0.000 0.814 16 A HN 0.496 nan 8.150 nan 0.000 0.446 17 D N -0.992 119.386 120.400 -0.038 0.000 2.388 17 D HA 0.218 4.856 4.640 -0.003 0.000 0.221 17 D C -0.217 176.056 176.300 -0.046 0.000 1.133 17 D CA -0.267 53.714 54.000 -0.031 0.000 0.831 17 D CB 0.030 40.826 40.800 -0.007 0.000 0.962 17 D HN 0.301 nan 8.370 nan 0.000 0.502 18 L N 3.447 124.620 121.223 -0.084 0.000 2.410 18 L HA 0.190 4.528 4.340 -0.003 0.000 0.273 18 L C -1.956 174.816 176.870 -0.162 0.000 1.144 18 L CA -1.028 53.713 54.840 -0.165 0.000 0.863 18 L CB 0.287 42.218 42.059 -0.214 0.000 1.140 18 L HN -0.136 nan 8.230 nan 0.000 0.463 19 P HA 0.244 nan 4.420 nan 0.000 0.274 19 P C -2.810 174.410 177.300 -0.133 0.000 1.231 19 P CA -1.439 61.600 63.100 -0.103 0.000 0.790 19 P CB 0.170 31.852 31.700 -0.030 0.000 0.951 20 P HA 0.156 nan 4.420 nan 0.000 0.282 20 P C 0.637 177.906 177.300 -0.052 0.000 1.262 20 P CA 0.439 63.496 63.100 -0.072 0.000 0.773 20 P CB 0.547 32.218 31.700 -0.047 0.000 0.879 21 G N 2.009 110.775 108.800 -0.057 0.000 2.205 21 G HA2 -0.064 3.895 3.960 -0.003 0.000 0.180 21 G HA3 -0.064 3.895 3.960 -0.003 0.000 0.180 21 G C 0.329 175.222 174.900 -0.010 0.000 1.004 21 G CA -0.065 45.024 45.100 -0.018 0.000 0.670 21 G HN 0.815 nan 8.290 nan 0.000 0.496 22 A N 0.804 123.552 122.820 -0.120 0.000 2.567 22 A HA 0.513 4.832 4.320 -0.003 0.000 0.240 22 A C 1.902 179.467 177.584 -0.033 0.000 1.053 22 A CA 0.863 52.752 52.037 -0.247 0.000 0.755 22 A CB 0.432 19.018 19.000 -0.690 0.000 0.978 22 A HN 1.650 nan 8.150 nan 0.000 0.507 23 V N 1.536 121.556 119.914 0.175 0.000 3.305 23 V HA 0.174 4.292 4.120 -0.003 0.000 0.269 23 V C 0.727 176.883 176.094 0.103 0.000 1.157 23 V CA 1.196 63.584 62.300 0.146 0.000 1.157 23 V CB -2.197 29.737 31.823 0.186 0.000 0.772 23 V HN 1.218 nan 8.190 nan 0.000 0.498 24 V N -1.931 118.032 119.914 0.083 0.000 3.130 24 V HA 0.713 4.831 4.120 -0.003 0.000 0.310 24 V C -0.224 175.847 176.094 -0.038 0.000 1.158 24 V CA -0.025 62.305 62.300 0.050 0.000 1.029 24 V CB 2.161 34.060 31.823 0.127 0.000 1.057 24 V HN 0.392 nan 8.190 nan 0.000 0.436 25 D N 0.246 120.629 120.400 -0.029 0.000 2.582 25 D HA 0.215 4.853 4.640 -0.003 0.000 0.246 25 D C -0.337 175.935 176.300 -0.045 0.000 1.334 25 D CA -0.068 53.897 54.000 -0.058 0.000 0.805 25 D CB 0.543 41.312 40.800 -0.050 0.000 1.087 25 D HN 0.566 nan 8.370 nan 0.000 0.499 26 N N 0.148 118.834 118.700 -0.023 0.000 2.554 26 N HA 0.143 4.881 4.740 -0.003 0.000 0.271 26 N C -1.109 174.400 175.510 -0.001 0.000 1.081 26 N CA -0.388 52.648 53.050 -0.024 0.000 0.994 26 N CB 1.395 39.874 38.487 -0.013 0.000 1.641 26 N HN -0.018 nan 8.380 nan 0.000 0.511 27 c N 1.672 120.253 118.600 -0.032 0.000 3.115 27 c HA 0.384 4.952 4.570 -0.003 0.000 0.277 27 c C 0.429 174.491 174.090 -0.047 0.000 1.460 27 c CA -0.627 55.696 56.329 -0.010 0.000 1.789 27 c CB -1.703 40.800 42.510 -0.012 0.000 2.674 27 c HN 0.686 nan 8.230 nan 0.000 0.582 28 c N 4.365 122.933 118.600 -0.053 0.000 2.585 28 c HA 0.355 4.923 4.570 -0.003 0.000 0.406 28 c C -1.024 173.104 174.090 0.064 0.000 1.312 28 c CA -0.572 55.737 56.329 -0.032 0.000 1.924 28 c CB -0.245 42.249 42.510 -0.027 0.000 2.578 28 c HN 0.510 nan 8.230 nan 0.000 0.580 29 P HA 0.348 nan 4.420 nan 0.000 0.277 29 P C -2.760 174.648 177.300 0.180 0.000 1.271 29 P CA -1.233 61.990 63.100 0.205 0.000 0.795 29 P CB -0.321 31.601 31.700 0.370 0.000 1.101 30 P HA 0.033 nan 4.420 nan 0.000 0.269 30 P C -0.235 177.191 177.300 0.210 0.000 1.209 30 P CA -0.062 63.102 63.100 0.106 0.000 0.776 30 P CB 0.253 31.946 31.700 -0.012 0.000 0.876 31 V N 2.856 122.855 119.914 0.141 0.000 2.521 31 V HA 0.323 4.441 4.120 -0.003 0.000 0.286 31 V C 0.195 176.386 176.094 0.161 0.000 1.034 31 V CA -0.178 62.202 62.300 0.134 0.000 1.045 31 V CB -0.128 31.744 31.823 0.081 0.000 0.974 31 V HN 0.688 nan 8.190 nan 0.000 0.480 32 A N 5.354 128.269 122.820 0.159 0.000 2.366 32 A HA 0.517 4.835 4.320 -0.003 0.000 0.272 32 A C 1.182 178.809 177.584 0.072 0.000 1.135 32 A CA 0.281 52.402 52.037 0.140 0.000 0.804 32 A CB 0.646 19.654 19.000 0.012 0.000 1.064 32 A HN 1.095 nan 8.150 nan 0.000 0.499 33 S N 2.524 118.271 115.700 0.078 0.000 2.343 33 S HA -0.118 4.350 4.470 -0.003 0.000 0.212 33 S C 0.785 175.403 174.600 0.030 0.000 1.033 33 S CA 1.269 59.499 58.200 0.050 0.000 1.004 33 S CB -0.618 62.615 63.200 0.054 0.000 0.977 33 S HN 0.997 nan 8.310 nan 0.000 0.427 34 N N 0.119 118.837 118.700 0.031 0.000 2.321 34 N HA 0.573 5.312 4.740 -0.003 0.000 0.299 34 N C -1.396 174.114 175.510 -0.000 0.000 1.048 34 N CA -0.729 52.330 53.050 0.015 0.000 0.836 34 N CB 1.234 39.734 38.487 0.021 0.000 1.269 34 N HN 0.213 nan 8.380 nan 0.000 0.486 35 I N 2.277 122.836 120.570 -0.018 0.000 2.378 35 I HA 0.338 4.506 4.170 -0.003 0.000 0.291 35 I C 0.023 176.130 176.117 -0.017 0.000 0.992 35 I CA -1.315 59.960 61.300 -0.042 0.000 1.154 35 I CB 1.665 39.624 38.000 -0.068 0.000 1.315 35 I HN 0.525 nan 8.210 nan 0.000 0.448 36 V N 2.258 122.171 119.914 -0.002 0.000 2.850 36 V HA 0.546 4.664 4.120 -0.003 0.000 0.315 36 V C -0.446 175.672 176.094 0.039 0.000 1.064 36 V CA -0.663 61.652 62.300 0.025 0.000 0.979 36 V CB 1.935 33.787 31.823 0.049 0.000 1.039 36 V HN 0.502 nan 8.190 nan 0.000 0.452 37 D N 2.424 122.847 120.400 0.038 0.000 2.312 37 D HA 0.242 4.881 4.640 -0.003 0.000 0.252 37 D C -0.617 175.742 176.300 0.099 0.000 1.150 37 D CA 0.380 54.408 54.000 0.047 0.000 0.870 37 D CB 0.679 41.491 40.800 0.020 0.000 1.153 37 D HN 0.697 nan 8.370 nan 0.000 0.457 38 Y N 2.535 122.827 120.300 -0.013 0.000 2.442 38 Y HA 0.088 4.636 4.550 -0.003 0.000 0.330 38 Y C 0.217 176.154 175.900 0.060 0.000 1.129 38 Y CA 0.291 58.411 58.100 0.033 0.000 1.365 38 Y CB 0.455 38.915 38.460 -0.000 0.000 1.233 38 Y HN 0.104 nan 8.280 nan 0.000 0.529 39 K N 7.200 127.293 120.400 -0.510 0.000 2.502 39 K HA 0.341 4.659 4.320 -0.003 0.000 0.254 39 K C -1.136 175.131 176.600 -0.555 0.000 0.947 39 K CA -0.722 55.359 56.287 -0.342 0.000 0.834 39 K CB 1.480 33.876 32.500 -0.174 0.000 1.112 39 K HN 0.610 nan 8.250 nan 0.000 0.427 40 L N 4.622 125.677 121.223 -0.279 0.000 2.601 40 L HA 0.019 4.357 4.340 -0.003 0.000 0.277 40 L C -1.753 175.080 176.870 -0.060 0.000 1.219 40 L CA -1.215 53.561 54.840 -0.106 0.000 0.915 40 L CB -0.448 41.633 42.059 0.036 0.000 1.160 40 L HN 0.333 nan 8.230 nan 0.000 0.494 41 P HA 0.166 nan 4.420 nan 0.000 0.273 41 P C -0.751 176.581 177.300 0.052 0.000 1.250 41 P CA -0.528 62.606 63.100 0.056 0.000 0.793 41 P CB 0.558 32.343 31.700 0.140 0.000 1.011 42 A N 0.833 123.676 122.820 0.038 0.000 2.363 42 A HA 0.352 4.670 4.320 -0.003 0.000 0.270 42 A C -0.151 177.455 177.584 0.036 0.000 1.121 42 A CA -0.493 51.560 52.037 0.026 0.000 0.800 42 A CB -0.105 18.905 19.000 0.016 0.000 1.052 42 A HN 0.360 nan 8.150 nan 0.000 0.493 43 V N 3.306 123.235 119.914 0.026 0.000 2.521 43 V HA 0.216 4.334 4.120 -0.003 0.000 0.286 43 V C 1.333 177.436 176.094 0.016 0.000 1.034 43 V CA 0.978 63.293 62.300 0.024 0.000 1.045 43 V CB 0.412 32.238 31.823 0.006 0.000 0.974 43 V HN 1.134 nan 8.190 nan 0.000 0.480 44 T N 0.047 114.614 114.554 0.021 0.000 3.058 44 T HA 0.130 4.478 4.350 -0.003 0.000 0.247 44 T C 0.631 175.338 174.700 0.011 0.000 0.987 44 T CA 0.506 62.615 62.100 0.015 0.000 1.062 44 T CB 0.462 69.342 68.868 0.020 0.000 1.048 44 T HN 0.684 nan 8.240 nan 0.000 0.468 45 T N 1.010 115.573 114.554 0.015 0.000 2.881 45 T HA 0.699 5.048 4.350 -0.003 0.000 0.291 45 T C -0.714 173.992 174.700 0.010 0.000 0.990 45 T CA -0.799 61.307 62.100 0.010 0.000 0.976 45 T CB 1.706 70.582 68.868 0.014 0.000 0.970 45 T HN 0.102 nan 8.240 nan 0.000 0.438 46 M N 3.413 123.013 119.600 -0.001 0.000 2.200 46 M HA 0.347 4.825 4.480 -0.003 0.000 0.355 46 M C -0.366 175.929 176.300 -0.008 0.000 1.283 46 M CA -0.221 55.076 55.300 -0.006 0.000 1.124 46 M CB 0.067 32.655 32.600 -0.021 0.000 1.625 46 M HN 0.529 nan 8.290 nan 0.000 0.463 47 K N 3.962 124.364 120.400 0.003 0.000 2.211 47 K HA 0.513 4.831 4.320 -0.003 0.000 0.275 47 K C -1.242 175.321 176.600 -0.060 0.000 1.024 47 K CA -0.723 55.544 56.287 -0.034 0.000 0.887 47 K CB 1.148 33.622 32.500 -0.042 0.000 1.084 47 K HN 0.476 nan 8.250 nan 0.000 0.463 48 V N 4.416 124.271 119.914 -0.099 0.000 2.347 48 V HA 0.227 4.345 4.120 -0.003 0.000 0.280 48 V C 0.162 176.164 176.094 -0.153 0.000 1.021 48 V CA -0.822 61.420 62.300 -0.096 0.000 0.847 48 V CB 0.921 32.712 31.823 -0.053 0.000 0.990 48 V HN 0.659 nan 8.190 nan 0.000 0.444 49 R N 6.841 127.234 120.500 -0.178 0.000 2.288 49 R HA 0.279 4.617 4.340 -0.003 0.000 0.330 49 R C -2.431 173.957 176.300 0.146 0.000 1.069 49 R CA -1.348 54.673 56.100 -0.131 0.000 0.941 49 R CB 0.886 31.021 30.300 -0.275 0.000 0.998 49 R HN 0.480 nan 8.270 nan 0.000 0.452 50 P HA 0.108 nan 4.420 nan 0.000 0.282 50 P C -0.852 176.222 177.300 -0.376 0.000 1.249 50 P CA -0.469 62.581 63.100 -0.083 0.000 0.806 50 P CB 1.260 32.858 31.700 -0.169 0.000 0.984 51 A N 2.960 125.392 122.820 -0.647 0.000 2.444 51 A HA 0.385 4.703 4.320 -0.003 0.000 0.273 51 A C 1.739 179.047 177.584 -0.459 0.000 1.136 51 A CA 0.243 51.609 52.037 -1.119 0.000 0.799 51 A CB -0.540 18.061 19.000 -0.665 0.000 1.081 51 A HN 0.623 nan 8.150 nan 0.000 0.509 52 A N 2.632 125.303 122.820 -0.248 0.000 1.896 52 A HA -0.280 4.038 4.320 -0.003 0.000 0.220 52 A C 1.756 179.452 177.584 0.188 0.000 1.206 52 A CA 2.455 54.553 52.037 0.102 0.000 0.647 52 A CB -1.504 17.585 19.000 0.149 0.000 0.828 52 A HN 1.306 nan 8.150 nan 0.000 0.455 53 H N -1.399 117.696 119.070 0.041 0.000 2.560 53 H HA 0.054 4.609 4.556 -0.003 0.000 0.283 53 H C 1.370 176.734 175.328 0.060 0.000 1.028 53 H CA 1.481 57.573 56.048 0.073 0.000 1.221 53 H CB -0.571 29.224 29.762 0.056 0.000 1.363 53 H HN 0.493 nan 8.280 nan 0.000 0.594 54 T N -2.595 111.698 114.554 -0.434 0.000 3.054 54 T HA 0.248 4.597 4.350 -0.003 0.000 0.255 54 T C 0.499 175.112 174.700 -0.145 0.000 1.035 54 T CA -0.534 61.384 62.100 -0.304 0.000 0.941 54 T CB -0.062 68.581 68.868 -0.376 0.000 1.026 54 T HN 0.160 nan 8.240 nan 0.000 0.533 55 M N 3.869 123.412 119.600 -0.095 0.000 2.228 55 M HA 0.292 4.770 4.480 -0.003 0.000 0.351 55 M C 0.058 176.310 176.300 -0.079 0.000 1.233 55 M CA -0.550 54.692 55.300 -0.097 0.000 1.129 55 M CB 0.413 32.931 32.600 -0.136 0.000 1.604 55 M HN 0.298 nan 8.290 nan 0.000 0.457 56 D N 1.818 122.172 120.400 -0.078 0.000 2.411 56 D HA 0.124 4.762 4.640 -0.003 0.000 0.251 56 D C 0.616 176.873 176.300 -0.073 0.000 1.201 56 D CA -0.610 53.357 54.000 -0.056 0.000 0.996 56 D CB 0.616 41.392 40.800 -0.041 0.000 1.101 56 D HN 0.352 nan 8.370 nan 0.000 0.504 57 K N -0.046 120.324 120.400 -0.049 0.000 2.160 57 K HA -0.186 4.132 4.320 -0.003 0.000 0.206 57 K C 0.952 177.519 176.600 -0.056 0.000 1.047 57 K CA 1.656 57.911 56.287 -0.053 0.000 0.930 57 K CB -0.440 32.045 32.500 -0.026 0.000 0.720 57 K HN 0.460 nan 8.250 nan 0.000 0.450 58 D N -0.299 120.076 120.400 -0.042 0.000 2.117 58 D HA -0.135 4.503 4.640 -0.003 0.000 0.198 58 D C 1.714 178.001 176.300 -0.023 0.000 0.982 58 D CA 1.542 55.526 54.000 -0.027 0.000 0.828 58 D CB -0.086 40.703 40.800 -0.018 0.000 0.967 58 D HN 0.368 nan 8.370 nan 0.000 0.464 59 A N 1.046 123.842 122.820 -0.040 0.000 1.929 59 A HA -0.079 4.239 4.320 -0.003 0.000 0.216 59 A C 2.329 179.895 177.584 -0.030 0.000 1.176 59 A CA 0.590 52.612 52.037 -0.025 0.000 0.628 59 A CB -0.577 18.381 19.000 -0.070 0.000 0.816 59 A HN 0.120 nan 8.150 nan 0.000 0.444 60 I N -0.217 120.264 120.570 -0.149 0.000 2.179 60 I HA -0.269 3.899 4.170 -0.003 0.000 0.242 60 I C 2.956 179.025 176.117 -0.080 0.000 1.088 60 I CA 1.052 62.185 61.300 -0.277 0.000 1.357 60 I CB -0.302 37.411 38.000 -0.478 0.000 1.051 60 I HN 0.351 nan 8.210 nan 0.000 0.409 61 A N 0.522 123.310 122.820 -0.054 0.000 1.972 61 A HA -0.262 4.056 4.320 -0.003 0.000 0.219 61 A C 2.392 179.984 177.584 0.012 0.000 1.169 61 A CA 1.839 53.863 52.037 -0.021 0.000 0.635 61 A CB -0.501 18.486 19.000 -0.023 0.000 0.810 61 A HN 0.384 nan 8.150 nan 0.000 0.446 62 K N -1.811 118.622 120.400 0.054 0.000 2.167 62 K HA -0.092 4.226 4.320 -0.003 0.000 0.203 62 K C 1.766 178.449 176.600 0.137 0.000 1.052 62 K CA 1.088 57.422 56.287 0.078 0.000 0.956 62 K CB -0.266 32.304 32.500 0.116 0.000 0.735 62 K HN 0.355 nan 8.250 nan 0.000 0.451 63 F N 1.835 121.820 119.950 0.057 0.000 2.113 63 F HA -0.012 4.513 4.527 -0.003 0.000 0.297 63 F C 2.061 177.868 175.800 0.011 0.000 1.103 63 F CA 1.098 59.169 58.000 0.117 0.000 1.248 63 F CB -0.885 38.227 39.000 0.186 0.000 0.999 63 F HN 0.073 nan 8.300 nan 0.000 0.475 64 A N 0.038 122.829 122.820 -0.049 0.000 1.933 64 A HA -0.225 4.094 4.320 -0.003 0.000 0.218 64 A C 2.186 179.690 177.584 -0.132 0.000 1.175 64 A CA 1.988 53.932 52.037 -0.155 0.000 0.628 64 A CB -0.716 18.237 19.000 -0.078 0.000 0.814 64 A HN 0.352 nan 8.150 nan 0.000 0.444 65 K N 0.329 120.676 120.400 -0.089 0.000 2.001 65 K HA 0.084 4.402 4.320 -0.003 0.000 0.208 65 K C 2.030 178.549 176.600 -0.135 0.000 1.048 65 K CA 1.720 57.950 56.287 -0.095 0.000 0.932 65 K CB -0.803 31.655 32.500 -0.071 0.000 0.715 65 K HN 0.270 nan 8.250 nan 0.000 0.437 66 A N 0.436 123.151 122.820 -0.175 0.000 1.903 66 A HA -0.181 4.137 4.320 -0.003 0.000 0.219 66 A C 2.399 179.858 177.584 -0.208 0.000 1.191 66 A CA 2.298 54.185 52.037 -0.251 0.000 0.638 66 A CB -1.080 17.649 19.000 -0.452 0.000 0.823 66 A HN 0.159 nan 8.150 nan 0.000 0.451 67 V N -0.090 119.700 119.914 -0.206 0.000 2.427 67 V HA -0.255 3.863 4.120 -0.003 0.000 0.248 67 V C 2.528 178.517 176.094 -0.174 0.000 1.051 67 V CA 2.282 64.473 62.300 -0.181 0.000 1.048 67 V CB -0.673 30.998 31.823 -0.254 0.000 0.666 67 V HN 0.800 nan 8.190 nan 0.000 0.456 68 E N -0.181 119.919 120.200 -0.167 0.000 2.077 68 E HA -0.237 4.111 4.350 -0.003 0.000 0.193 68 E C 2.124 178.663 176.600 -0.102 0.000 0.989 68 E CA 1.166 57.485 56.400 -0.134 0.000 0.800 68 E CB -0.031 29.605 29.700 -0.107 0.000 0.746 68 E HN 0.365 nan 8.360 nan 0.000 0.452 69 L N 0.647 121.808 121.223 -0.103 0.000 2.201 69 L HA -0.086 4.252 4.340 -0.003 0.000 0.212 69 L C 2.352 179.181 176.870 -0.070 0.000 1.105 69 L CA 1.486 56.277 54.840 -0.083 0.000 0.775 69 L CB -0.752 41.250 42.059 -0.095 0.000 0.913 69 L HN 0.356 nan 8.230 nan 0.000 0.440 70 M N -1.306 118.245 119.600 -0.081 0.000 2.288 70 M HA -0.172 4.307 4.480 -0.003 0.000 0.266 70 M C 1.960 178.277 176.300 0.028 0.000 1.072 70 M CA 1.422 56.696 55.300 -0.044 0.000 1.132 70 M CB 0.045 32.602 32.600 -0.072 0.000 1.386 70 M HN 0.050 nan 8.290 nan 0.000 0.432 71 K N -0.129 120.260 120.400 -0.019 0.000 2.296 71 K HA 0.070 4.388 4.320 -0.003 0.000 0.200 71 K C 1.388 178.013 176.600 0.041 0.000 1.048 71 K CA 0.871 57.156 56.287 -0.004 0.000 0.966 71 K CB 0.086 32.490 32.500 -0.160 0.000 0.754 71 K HN 0.357 nan 8.250 nan 0.000 0.466 72 A N 0.862 123.685 122.820 0.004 0.000 2.307 72 A HA 0.175 4.493 4.320 -0.003 0.000 0.218 72 A C 0.574 178.168 177.584 0.016 0.000 1.228 72 A CA -0.125 51.918 52.037 0.009 0.000 0.857 72 A CB -0.040 18.951 19.000 -0.014 0.000 0.897 72 A HN 0.080 nan 8.150 nan 0.000 0.495 73 L N 0.512 121.751 121.223 0.026 0.000 2.418 73 L HA 0.276 4.614 4.340 -0.003 0.000 0.265 73 L C -2.176 174.718 176.870 0.039 0.000 1.143 73 L CA -2.139 52.713 54.840 0.021 0.000 0.809 73 L CB 0.624 42.692 42.059 0.016 0.000 1.124 73 L HN 0.019 nan 8.230 nan 0.000 0.456 74 P HA -0.074 nan 4.420 nan 0.000 0.264 74 P C -0.039 177.288 177.300 0.045 0.000 1.183 74 P CA 0.217 63.334 63.100 0.028 0.000 0.763 74 P CB 0.773 32.480 31.700 0.012 0.000 0.807 75 A N 3.989 126.842 122.820 0.056 0.000 1.986 75 A HA -0.236 4.082 4.320 -0.003 0.000 0.220 75 A C 1.528 179.147 177.584 0.058 0.000 1.171 75 A CA 2.254 54.337 52.037 0.077 0.000 0.640 75 A CB -1.264 17.774 19.000 0.065 0.000 0.811 75 A HN 0.682 nan 8.150 nan 0.000 0.451 76 D N -0.735 119.683 120.400 0.030 0.000 2.363 76 D HA -0.009 4.629 4.640 -0.003 0.000 0.220 76 D C 0.374 176.661 176.300 -0.023 0.000 0.994 76 D CA 0.352 54.358 54.000 0.009 0.000 0.890 76 D CB -0.143 40.660 40.800 0.005 0.000 0.906 76 D HN 0.308 nan 8.370 nan 0.000 0.530 77 D N 0.870 121.258 120.400 -0.019 0.000 2.277 77 D HA 0.052 4.690 4.640 -0.003 0.000 0.249 77 D C -1.383 174.871 176.300 -0.077 0.000 1.134 77 D CA -2.148 51.816 54.000 -0.060 0.000 0.863 77 D CB 1.773 42.556 40.800 -0.028 0.000 1.143 77 D HN -0.051 nan 8.370 nan 0.000 0.458 78 P HA -0.053 nan 4.420 nan 0.000 0.234 78 P C 0.736 178.013 177.300 -0.038 0.000 1.167 78 P CA 0.543 63.523 63.100 -0.201 0.000 0.763 78 P CB 0.388 31.656 31.700 -0.720 0.000 0.835 79 R N -0.812 119.667 120.500 -0.035 0.000 2.312 79 R HA 0.091 4.429 4.340 -0.003 0.000 0.205 79 R C 0.916 177.227 176.300 0.018 0.000 0.904 79 R CA -0.330 55.777 56.100 0.011 0.000 1.052 79 R CB -0.431 29.862 30.300 -0.012 0.000 1.014 79 R HN 0.184 nan 8.270 nan 0.000 0.503 80 N N 0.739 119.464 118.700 0.043 0.000 2.395 80 N HA -0.171 4.567 4.740 -0.003 0.000 0.246 80 N C 0.779 176.364 175.510 0.125 0.000 1.246 80 N CA -0.017 53.089 53.050 0.092 0.000 0.879 80 N CB 0.387 38.949 38.487 0.125 0.000 1.098 80 N HN -0.033 nan 8.380 nan 0.000 0.444 81 F N 3.229 123.150 119.950 -0.048 0.000 2.087 81 F HA -0.258 4.267 4.527 -0.002 0.000 0.299 81 F C 0.958 176.669 175.800 -0.149 0.000 1.100 81 F CA 1.697 59.609 58.000 -0.147 0.000 1.226 81 F CB -0.289 38.512 39.000 -0.333 0.000 0.983 81 F HN 0.659 nan 8.300 nan 0.000 0.479 82 Y N -0.222 120.271 120.300 0.321 0.000 2.395 82 Y HA -0.100 4.448 4.550 -0.003 0.000 0.293 82 Y C 2.504 178.488 175.900 0.140 0.000 1.123 82 Y CA 0.949 59.181 58.100 0.219 0.000 1.227 82 Y CB -0.774 37.837 38.460 0.252 0.000 1.012 82 Y HN 0.096 nan 8.280 nan 0.000 0.552 83 Q N 0.058 120.004 119.800 0.243 0.000 2.167 83 Q HA -0.170 4.168 4.340 -0.003 0.000 0.202 83 Q C 1.910 178.032 176.000 0.202 0.000 0.970 83 Q CA 1.038 56.953 55.803 0.187 0.000 0.855 83 Q CB -0.126 28.686 28.738 0.125 0.000 0.911 83 Q HN 0.534 nan 8.270 nan 0.000 0.438 84 Q N -0.456 119.456 119.800 0.186 0.000 2.230 84 Q HA 0.020 4.358 4.340 -0.003 0.000 0.202 84 Q C 1.829 178.004 176.000 0.291 0.000 0.963 84 Q CA 1.065 57.040 55.803 0.288 0.000 0.866 84 Q CB -0.063 28.850 28.738 0.291 0.000 0.931 84 Q HN 0.319 nan 8.270 nan 0.000 0.452 85 A N 0.463 123.353 122.820 0.117 0.000 2.066 85 A HA -0.051 4.268 4.320 -0.003 0.000 0.218 85 A C 2.092 179.793 177.584 0.195 0.000 1.157 85 A CA 0.595 52.687 52.037 0.092 0.000 0.670 85 A CB -0.396 18.627 19.000 0.037 0.000 0.804 85 A HN 0.285 nan 8.150 nan 0.000 0.453 86 L N -0.693 120.662 121.223 0.220 0.000 2.217 86 L HA -0.096 4.243 4.340 -0.003 0.000 0.211 86 L C 2.374 179.364 176.870 0.200 0.000 1.107 86 L CA 0.513 55.473 54.840 0.200 0.000 0.783 86 L CB -0.545 41.616 42.059 0.171 0.000 0.919 86 L HN 0.208 nan 8.230 nan 0.000 0.442 87 V N -0.412 119.658 119.914 0.259 0.000 2.287 87 V HA -0.367 3.751 4.120 -0.003 0.000 0.248 87 V C 2.541 178.788 176.094 0.255 0.000 1.053 87 V CA 2.097 64.566 62.300 0.280 0.000 1.027 87 V CB -0.854 31.142 31.823 0.288 0.000 0.646 87 V HN 0.551 nan 8.190 nan 0.000 0.447 88 H N -0.854 118.259 119.070 0.073 0.000 2.387 88 H HA -0.232 4.322 4.556 -0.004 0.000 0.299 88 H C 2.501 177.928 175.328 0.166 0.000 1.090 88 H CA 2.147 58.254 56.048 0.100 0.000 1.332 88 H CB -0.030 29.797 29.762 0.109 0.000 1.386 88 H HN 0.571 nan 8.280 nan 0.000 0.516 89 c N 0.993 119.697 118.600 0.174 0.000 2.432 89 c HA -0.017 4.551 4.570 -0.003 0.000 0.277 89 c C 3.146 177.247 174.090 0.019 0.000 1.249 89 c CA 1.339 57.750 56.329 0.137 0.000 1.725 89 c CB -1.414 41.217 42.510 0.200 0.000 2.028 89 c HN 0.664 nan 8.230 nan 0.000 0.477 90 A N -0.896 121.906 122.820 -0.030 0.000 1.883 90 A HA -0.141 4.177 4.320 -0.003 0.000 0.217 90 A C 1.938 179.390 177.584 -0.220 0.000 1.186 90 A CA 1.976 53.861 52.037 -0.252 0.000 0.624 90 A CB -1.211 17.577 19.000 -0.354 0.000 0.822 90 A HN 0.773 nan 8.150 nan 0.000 0.444 91 Y N -1.647 118.588 120.300 -0.108 0.000 2.561 91 Y HA -0.049 4.499 4.550 -0.004 0.000 0.291 91 Y C 2.125 177.861 175.900 -0.272 0.000 1.141 91 Y CA 0.736 58.693 58.100 -0.239 0.000 1.303 91 Y CB -0.014 38.039 38.460 -0.678 0.000 1.015 91 Y HN 0.403 nan 8.280 nan 0.000 0.547 92 C N -1.347 117.930 119.300 -0.039 0.000 3.364 92 C HA 0.180 4.638 4.460 -0.003 0.000 0.340 92 C C 1.219 176.275 174.990 0.111 0.000 1.336 92 C CA -0.164 58.914 59.018 0.101 0.000 1.778 92 C CB -0.209 27.557 27.740 0.043 0.000 2.398 92 C HN 0.418 nan 8.230 nan 0.000 0.667 93 N N 0.756 119.484 118.700 0.046 0.000 2.416 93 N HA 0.202 4.941 4.740 -0.003 0.000 0.267 93 N C 0.749 176.248 175.510 -0.018 0.000 1.294 93 N CA 0.658 53.730 53.050 0.037 0.000 0.891 93 N CB 0.809 39.336 38.487 0.067 0.000 1.238 93 N HN 0.538 nan 8.380 nan 0.000 0.508 94 G N 0.760 109.546 108.800 -0.022 0.000 2.298 94 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.287 94 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.287 94 G C 0.922 175.750 174.900 -0.121 0.000 1.075 94 G CA 0.215 45.292 45.100 -0.039 0.000 0.960 94 G HN 0.456 nan 8.290 nan 0.000 0.502 95 G N -1.447 107.201 108.800 -0.254 0.000 2.777 95 G HA2 0.395 4.353 3.960 -0.003 0.000 0.211 95 G HA3 0.395 4.353 3.960 -0.003 0.000 0.211 95 G C 0.316 174.859 174.900 -0.594 0.000 1.149 95 G CA 0.589 45.401 45.100 -0.480 0.000 0.785 95 G HN 0.551 nan 8.290 nan 0.000 0.536 96 Y N -0.070 120.155 120.300 -0.124 0.000 2.512 96 Y HA 0.499 5.046 4.550 -0.004 0.000 0.348 96 Y C -0.803 175.070 175.900 -0.044 0.000 0.990 96 Y CA -1.781 56.252 58.100 -0.112 0.000 1.033 96 Y CB 1.774 40.116 38.460 -0.197 0.000 1.259 96 Y HN -0.144 nan 8.280 nan 0.000 0.461 97 D N 0.892 121.391 120.400 0.164 0.000 2.272 97 D HA 0.251 4.889 4.640 -0.003 0.000 0.247 97 D C -0.748 175.621 176.300 0.116 0.000 0.990 97 D CA -0.693 53.377 54.000 0.117 0.000 0.931 97 D CB 1.412 42.264 40.800 0.085 0.000 1.195 97 D HN 0.501 nan 8.370 nan 0.000 0.477 98 Q N 0.671 120.554 119.800 0.137 0.000 2.311 98 Q HA 0.082 4.420 4.340 -0.003 0.000 0.272 98 Q C 1.351 177.440 176.000 0.148 0.000 1.012 98 Q CA -0.357 55.540 55.803 0.158 0.000 0.891 98 Q CB 1.379 30.242 28.738 0.208 0.000 1.201 98 Q HN 0.235 nan 8.270 nan 0.000 0.391 99 V N 2.733 122.703 119.914 0.093 0.000 2.311 99 V HA -0.358 3.760 4.120 -0.003 0.000 0.259 99 V C 1.204 177.283 176.094 -0.025 0.000 1.086 99 V CA 2.153 64.472 62.300 0.030 0.000 1.078 99 V CB -0.311 31.517 31.823 0.009 0.000 0.668 99 V HN 0.787 nan 8.190 nan 0.000 0.452 100 N N -1.798 116.864 118.700 -0.063 0.000 2.184 100 N HA 0.180 4.918 4.740 -0.003 0.000 0.206 100 N C -0.357 174.687 175.510 -0.776 0.000 1.151 100 N CA 0.134 52.923 53.050 -0.435 0.000 0.878 100 N CB 0.859 38.978 38.487 -0.613 0.000 1.014 100 N HN 0.483 nan 8.380 nan 0.000 0.512 101 F N 1.214 121.156 119.950 -0.014 0.000 2.550 101 F HA 0.387 4.915 4.527 0.001 0.000 0.348 101 F C -1.595 174.205 175.800 -0.000 0.000 1.219 101 F CA -1.950 56.044 58.000 -0.010 0.000 1.203 101 F CB 1.603 40.593 39.000 -0.017 0.000 1.436 101 F HN -0.162 nan 8.300 nan 0.000 0.541 102 P HA -0.186 nan 4.420 nan 0.000 0.226 102 P C 0.741 178.084 177.300 0.073 0.000 1.146 102 P CA 1.439 64.573 63.100 0.057 0.000 0.773 102 P CB 0.255 31.963 31.700 0.013 0.000 0.772 103 D N -1.173 119.287 120.400 0.099 0.000 2.162 103 D HA -0.068 4.570 4.640 -0.003 0.000 0.203 103 D C 0.601 176.955 176.300 0.091 0.000 0.967 103 D CA 0.717 54.769 54.000 0.086 0.000 0.840 103 D CB -0.369 40.487 40.800 0.093 0.000 0.972 103 D HN 0.172 nan 8.370 nan 0.000 0.482 104 Q N 1.585 121.459 119.800 0.123 0.000 2.271 104 Q HA 0.234 4.572 4.340 -0.003 0.000 0.258 104 Q C 0.228 176.298 176.000 0.116 0.000 0.936 104 Q CA -0.328 55.537 55.803 0.104 0.000 0.909 104 Q CB 2.014 30.794 28.738 0.069 0.000 1.253 104 Q HN 0.500 nan 8.270 nan 0.000 0.440 105 E N 1.967 122.234 120.200 0.113 0.000 2.371 105 E HA 0.344 4.692 4.350 -0.003 0.000 0.257 105 E C -0.591 176.116 176.600 0.179 0.000 1.134 105 E CA -0.529 55.943 56.400 0.121 0.000 0.919 105 E CB 0.801 30.556 29.700 0.092 0.000 1.025 105 E HN 0.467 nan 8.360 nan 0.000 0.438 106 I N 2.075 122.758 120.570 0.189 0.000 2.301 106 I HA 0.062 4.230 4.170 -0.003 0.000 0.292 106 I C -0.298 175.953 176.117 0.224 0.000 1.046 106 I CA -0.452 61.004 61.300 0.261 0.000 1.282 106 I CB 1.026 39.160 38.000 0.223 0.000 1.409 106 I HN 0.513 nan 8.210 nan 0.000 0.484 107 Q N 5.788 125.728 119.800 0.235 0.000 2.333 107 Q HA 0.281 4.619 4.340 -0.003 0.000 0.265 107 Q C -0.291 175.657 176.000 -0.087 0.000 0.989 107 Q CA -0.274 55.558 55.803 0.049 0.000 0.842 107 Q CB 2.039 30.771 28.738 -0.011 0.000 1.262 107 Q HN 0.521 nan 8.270 nan 0.000 0.451 108 V N 3.500 123.336 119.914 -0.130 0.000 3.052 108 V HA 0.049 4.168 4.120 -0.003 0.000 0.254 108 V C 0.033 175.982 176.094 -0.241 0.000 1.100 108 V CA 0.828 62.955 62.300 -0.289 0.000 1.112 108 V CB -0.508 30.809 31.823 -0.843 0.000 0.738 108 V HN 0.780 nan 8.190 nan 0.000 0.469 109 H N -0.005 119.073 119.070 0.014 0.000 2.505 109 H HA 0.377 4.930 4.556 -0.005 0.000 0.358 109 H C 0.767 176.092 175.328 -0.005 0.000 1.304 109 H CA -0.426 55.707 56.048 0.143 0.000 1.393 109 H CB 0.115 30.018 29.762 0.236 0.000 1.591 109 H HN 0.089 nan 8.280 nan 0.000 0.595 110 N N 0.092 118.841 118.700 0.081 0.000 2.716 110 N HA -0.203 4.536 4.740 -0.003 0.000 0.250 110 N C -0.900 174.552 175.510 -0.097 0.000 1.033 110 N CA 1.224 54.242 53.050 -0.055 0.000 0.727 110 N CB -1.136 37.337 38.487 -0.024 0.000 0.950 110 N HN 0.688 nan 8.380 nan 0.000 0.541 111 S N -1.809 113.861 115.700 -0.050 0.000 2.655 111 S HA 0.480 4.948 4.470 -0.003 0.000 0.266 111 S C 0.321 175.065 174.600 0.241 0.000 1.149 111 S CA -0.480 57.714 58.200 -0.010 0.000 0.818 111 S CB 0.292 63.391 63.200 -0.168 0.000 1.130 111 S HN 0.264 nan 8.310 nan 0.000 0.476 112 W N 0.596 121.964 121.300 0.112 0.000 2.961 112 W HA 0.364 5.029 4.660 0.008 0.000 0.240 112 W C 0.599 177.423 176.519 0.507 0.000 1.305 112 W CA -0.107 57.365 57.345 0.211 0.000 1.465 112 W CB -1.552 27.848 29.460 -0.100 0.000 1.135 112 W HN 0.420 nan 8.180 nan 0.000 0.688 113 L N 0.079 121.783 121.223 0.803 0.000 2.418 113 L HA 0.052 4.390 4.340 -0.003 0.000 0.218 113 L C 2.292 179.439 176.870 0.463 0.000 1.125 113 L CA 0.674 55.893 54.840 0.632 0.000 0.835 113 L CB -1.513 40.904 42.059 0.597 0.000 0.953 113 L HN -0.015 nan 8.230 nan 0.000 0.454 114 F N -0.066 119.995 119.950 0.185 0.000 2.027 114 F HA -0.355 4.174 4.527 0.002 0.000 0.297 114 F C 2.236 178.115 175.800 0.131 0.000 1.129 114 F CA 1.944 59.977 58.000 0.055 0.000 1.195 114 F CB -0.481 38.378 39.000 -0.235 0.000 0.960 114 F HN 0.047 nan 8.300 nan 0.000 0.485 115 F N 0.275 120.254 119.950 0.047 0.000 2.102 115 F HA -0.091 4.431 4.527 -0.008 0.000 0.298 115 F C -0.406 175.340 175.800 -0.088 0.000 1.105 115 F CA 1.729 59.574 58.000 -0.259 0.000 1.239 115 F CB -2.306 36.211 39.000 -0.806 0.000 0.991 115 F HN 0.051 nan 8.300 nan 0.000 0.474 116 P HA -0.180 nan 4.420 nan 0.000 0.215 116 P C 1.737 179.232 177.300 0.325 0.000 1.157 116 P CA 1.221 64.544 63.100 0.371 0.000 0.859 116 P CB -0.257 31.672 31.700 0.382 0.000 0.786 117 F N 0.653 120.634 119.950 0.053 0.000 2.043 117 F HA -0.293 4.231 4.527 -0.004 0.000 0.297 117 F C 2.074 177.733 175.800 -0.236 0.000 1.118 117 F CA 1.982 59.674 58.000 -0.515 0.000 1.202 117 F CB -1.226 37.251 39.000 -0.873 0.000 0.965 117 F HN 0.016 nan 8.300 nan 0.000 0.482 118 H N -0.806 118.085 119.070 -0.299 0.000 2.456 118 H HA -0.069 4.485 4.556 -0.004 0.000 0.296 118 H C 2.322 177.588 175.328 -0.104 0.000 1.079 118 H CA 1.622 57.513 56.048 -0.262 0.000 1.322 118 H CB -0.311 29.292 29.762 -0.265 0.000 1.388 118 H HN 0.293 nan 8.280 nan 0.000 0.538 119 R N -0.023 120.537 120.500 0.100 0.000 2.075 119 R HA -0.150 4.189 4.340 -0.003 0.000 0.232 119 R C 1.461 177.726 176.300 -0.057 0.000 1.126 119 R CA 1.449 57.610 56.100 0.101 0.000 0.963 119 R CB -0.332 30.096 30.300 0.212 0.000 0.858 119 R HN 0.399 nan 8.270 nan 0.000 0.435 120 W N -0.493 120.689 121.300 -0.197 0.000 2.388 120 W HA -0.176 4.481 4.660 -0.005 0.000 0.294 120 W C 2.064 178.201 176.519 -0.637 0.000 1.212 120 W CA 0.407 57.479 57.345 -0.455 0.000 1.271 120 W CB -0.297 28.900 29.460 -0.439 0.000 1.126 120 W HN 0.160 nan 8.180 nan 0.000 0.535 121 Y N 0.934 120.875 120.300 -0.598 0.000 2.097 121 Y HA -0.248 4.300 4.550 -0.004 0.000 0.282 121 Y C 2.062 177.939 175.900 -0.038 0.000 1.152 121 Y CA 1.650 59.479 58.100 -0.451 0.000 1.136 121 Y CB -0.965 37.206 38.460 -0.481 0.000 0.975 121 Y HN -0.136 nan 8.280 nan 0.000 0.498 122 L N -1.359 119.859 121.223 -0.009 0.000 2.141 122 L HA -0.219 4.119 4.340 -0.003 0.000 0.209 122 L C 2.378 179.258 176.870 0.016 0.000 1.094 122 L CA 1.500 56.346 54.840 0.010 0.000 0.763 122 L CB -1.083 40.981 42.059 0.008 0.000 0.908 122 L HN 0.263 nan 8.230 nan 0.000 0.437 123 Y N 0.785 120.973 120.300 -0.186 0.000 2.128 123 Y HA -0.293 4.255 4.550 -0.003 0.000 0.284 123 Y C 2.259 178.030 175.900 -0.215 0.000 1.154 123 Y CA 1.728 59.660 58.100 -0.280 0.000 1.149 123 Y CB -0.325 37.902 38.460 -0.388 0.000 0.976 123 Y HN -0.053 nan 8.280 nan 0.000 0.505 124 F N -1.585 118.421 119.950 0.094 0.000 2.293 124 F HA -0.079 4.446 4.527 -0.004 0.000 0.297 124 F C 2.194 178.005 175.800 0.018 0.000 1.089 124 F CA 1.069 59.072 58.000 0.005 0.000 1.377 124 F CB -1.285 37.769 39.000 0.090 0.000 1.051 124 F HN 0.118 nan 8.300 nan 0.000 0.511 125 Y N 1.140 121.497 120.300 0.095 0.000 2.114 125 Y HA -0.263 4.286 4.550 -0.002 0.000 0.284 125 Y C 2.616 178.500 175.900 -0.026 0.000 1.143 125 Y CA 2.201 60.289 58.100 -0.021 0.000 1.135 125 Y CB -0.542 37.819 38.460 -0.164 0.000 0.980 125 Y HN 0.163 nan 8.280 nan 0.000 0.499 126 E N -0.059 120.203 120.200 0.103 0.000 2.118 126 E HA -0.252 4.096 4.350 -0.003 0.000 0.195 126 E C 2.188 178.789 176.600 0.003 0.000 0.992 126 E CA 1.433 57.871 56.400 0.064 0.000 0.804 126 E CB -0.080 29.588 29.700 -0.053 0.000 0.741 126 E HN 0.513 nan 8.360 nan 0.000 0.458 127 R N 0.074 120.515 120.500 -0.098 0.000 2.092 127 R HA -0.062 4.276 4.340 -0.003 0.000 0.231 127 R C 2.538 178.818 176.300 -0.034 0.000 1.119 127 R CA 1.254 57.304 56.100 -0.085 0.000 0.970 127 R CB -0.346 29.872 30.300 -0.136 0.000 0.864 127 R HN 0.284 nan 8.270 nan 0.000 0.440 128 I N 1.284 121.828 120.570 -0.044 0.000 2.179 128 I HA -0.305 3.863 4.170 -0.003 0.000 0.242 128 I C 2.329 178.358 176.117 -0.146 0.000 1.088 128 I CA 1.450 62.701 61.300 -0.081 0.000 1.357 128 I CB -0.367 37.561 38.000 -0.119 0.000 1.051 128 I HN 0.104 nan 8.210 nan 0.000 0.409 129 L N 0.439 121.534 121.223 -0.213 0.000 2.012 129 L HA -0.176 4.162 4.340 -0.003 0.000 0.210 129 L C 2.710 179.392 176.870 -0.313 0.000 1.073 129 L CA 1.728 56.390 54.840 -0.297 0.000 0.748 129 L CB -1.300 40.582 42.059 -0.295 0.000 0.891 129 L HN 0.346 nan 8.230 nan 0.000 0.431 130 G N -0.293 108.431 108.800 -0.128 0.000 2.422 130 G HA2 -0.285 3.674 3.960 -0.003 0.000 0.218 130 G HA3 -0.285 3.674 3.960 -0.003 0.000 0.218 130 G C 1.695 176.557 174.900 -0.063 0.000 1.146 130 G CA 0.813 45.887 45.100 -0.043 0.000 0.769 130 G HN 0.287 nan 8.290 nan 0.000 0.547 131 K N -0.016 120.350 120.400 -0.057 0.000 2.002 131 K HA 0.034 4.352 4.320 -0.003 0.000 0.209 131 K C 2.568 179.132 176.600 -0.060 0.000 1.048 131 K CA 0.888 57.151 56.287 -0.039 0.000 0.930 131 K CB -0.305 32.183 32.500 -0.021 0.000 0.714 131 K HN 0.322 nan 8.250 nan 0.000 0.438 132 L N 1.366 122.534 121.223 -0.093 0.000 2.013 132 L HA -0.217 4.122 4.340 -0.003 0.000 0.212 132 L C 2.376 179.188 176.870 -0.096 0.000 1.073 132 L CA 1.515 56.299 54.840 -0.095 0.000 0.753 132 L CB -0.673 41.313 42.059 -0.122 0.000 0.890 132 L HN 0.391 nan 8.230 nan 0.000 0.432 133 I N -2.885 117.606 120.570 -0.131 0.000 3.564 133 I HA 0.243 4.411 4.170 -0.003 0.000 0.294 133 I C 1.246 177.326 176.117 -0.062 0.000 1.289 133 I CA 0.558 61.791 61.300 -0.110 0.000 1.325 133 I CB -0.651 37.252 38.000 -0.161 0.000 1.039 133 I HN 0.302 nan 8.210 nan 0.000 0.474 134 G N 2.297 111.068 108.800 -0.048 0.000 2.246 134 G HA2 -0.287 3.672 3.960 -0.003 0.000 0.273 134 G HA3 -0.287 3.672 3.960 -0.003 0.000 0.273 134 G C -0.407 174.492 174.900 -0.003 0.000 1.055 134 G CA 0.525 45.614 45.100 -0.019 0.000 0.851 134 G HN 0.624 nan 8.290 nan 0.000 0.500 135 D N -0.511 119.893 120.400 0.006 0.000 2.420 135 D HA 0.503 5.141 4.640 -0.003 0.000 0.255 135 D C -1.032 175.312 176.300 0.073 0.000 1.185 135 D CA -2.162 51.867 54.000 0.048 0.000 0.904 135 D CB 1.422 42.274 40.800 0.086 0.000 1.102 135 D HN 0.057 nan 8.370 nan 0.000 0.534 136 P HA -0.064 nan 4.420 nan 0.000 0.225 136 P C 0.754 178.084 177.300 0.051 0.000 1.148 136 P CA 0.797 63.925 63.100 0.046 0.000 0.779 136 P CB 0.311 32.031 31.700 0.032 0.000 0.780 137 S N -2.794 112.943 115.700 0.061 0.000 2.578 137 S HA 0.150 4.618 4.470 -0.003 0.000 0.231 137 S C 0.283 174.899 174.600 0.027 0.000 0.994 137 S CA -0.698 57.522 58.200 0.033 0.000 0.956 137 S CB -1.091 62.117 63.200 0.013 0.000 0.870 137 S HN -0.026 nan 8.310 nan 0.000 0.494 138 F N 3.202 123.126 119.950 -0.043 0.000 2.608 138 F HA 0.494 5.020 4.527 -0.003 0.000 0.380 138 F C 0.606 176.359 175.800 -0.080 0.000 1.083 138 F CA 0.167 58.135 58.000 -0.053 0.000 1.266 138 F CB 0.137 39.114 39.000 -0.038 0.000 1.076 138 F HN 0.224 nan 8.300 nan 0.000 0.574 139 G N 6.527 114.710 108.800 -1.027 0.000 2.513 139 G HA2 0.488 4.446 3.960 -0.003 0.000 0.317 139 G HA3 0.488 4.446 3.960 -0.003 0.000 0.317 139 G C -1.827 172.469 174.900 -1.006 0.000 1.277 139 G CA -1.026 43.626 45.100 -0.746 0.000 0.955 139 G HN 0.785 nan 8.290 nan 0.000 0.484 140 L N 3.356 124.256 121.223 -0.538 0.000 2.477 140 L HA 0.358 4.696 4.340 -0.003 0.000 0.272 140 L C -2.038 174.679 176.870 -0.255 0.000 1.157 140 L CA -1.762 52.896 54.840 -0.303 0.000 0.889 140 L CB 0.427 42.480 42.059 -0.010 0.000 1.158 140 L HN 0.184 nan 8.230 nan 0.000 0.473 141 P HA 0.156 nan 4.420 nan 0.000 0.271 141 P C -1.376 176.008 177.300 0.140 0.000 1.218 141 P CA 0.111 63.114 63.100 -0.163 0.000 0.780 141 P CB 0.359 31.893 31.700 -0.276 0.000 0.901 142 F N 0.320 120.332 119.950 0.104 0.000 2.480 142 F HA 0.620 5.145 4.527 -0.002 0.000 0.329 142 F C -0.825 175.105 175.800 0.216 0.000 1.091 142 F CA -1.331 56.764 58.000 0.159 0.000 0.972 142 F CB 0.891 39.978 39.000 0.145 0.000 1.150 142 F HN 0.275 nan 8.300 nan 0.000 0.467 143 W N 6.057 127.446 121.300 0.148 0.000 2.367 143 W HA 0.305 4.965 4.660 0.000 0.000 0.329 143 W C -0.271 176.155 176.519 -0.155 0.000 1.066 143 W CA -1.539 55.824 57.345 0.030 0.000 1.435 143 W CB 0.263 29.814 29.460 0.152 0.000 1.296 143 W HN 0.830 nan 8.180 nan 0.000 0.401 144 N N 6.478 125.291 118.700 0.189 0.000 3.167 144 N HA -0.077 4.661 4.740 -0.003 0.000 0.318 144 N C 1.301 176.766 175.510 -0.075 0.000 1.268 144 N CA -0.266 52.822 53.050 0.063 0.000 1.197 144 N CB -0.167 38.442 38.487 0.202 0.000 1.464 144 N HN 0.677 nan 8.380 nan 0.000 0.555 145 W N 0.879 122.092 121.300 -0.144 0.000 2.848 145 W HA -0.017 4.640 4.660 -0.004 0.000 0.241 145 W C 0.347 176.765 176.519 -0.169 0.000 1.289 145 W CA -0.102 57.069 57.345 -0.289 0.000 1.396 145 W CB -0.239 28.776 29.460 -0.741 0.000 1.138 145 W HN 0.330 nan 8.180 nan 0.000 0.677 146 D N -0.150 120.377 120.400 0.211 0.000 2.349 146 D HA -0.054 4.585 4.640 -0.003 0.000 0.214 146 D C 0.004 176.469 176.300 0.275 0.000 1.063 146 D CA -0.037 54.119 54.000 0.260 0.000 0.847 146 D CB -0.531 40.372 40.800 0.172 0.000 0.933 146 D HN 0.057 nan 8.370 nan 0.000 0.513 147 N N 1.017 119.816 118.700 0.165 0.000 2.372 147 N HA 0.161 4.899 4.740 -0.003 0.000 0.291 147 N C -2.061 173.478 175.510 0.048 0.000 1.024 147 N CA -1.759 51.366 53.050 0.125 0.000 0.873 147 N CB 2.798 41.337 38.487 0.088 0.000 1.206 147 N HN -0.340 nan 8.380 nan 0.000 0.486 148 P HA -0.103 nan 4.420 nan 0.000 0.216 148 P C 1.037 178.335 177.300 -0.002 0.000 1.154 148 P CA 1.494 64.616 63.100 0.037 0.000 0.865 148 P CB 0.065 31.796 31.700 0.050 0.000 0.789 149 G N -1.392 107.383 108.800 -0.041 0.000 2.598 149 G HA2 -0.074 3.884 3.960 -0.003 0.000 0.215 149 G HA3 -0.074 3.884 3.960 -0.003 0.000 0.215 149 G C 1.377 176.116 174.900 -0.269 0.000 1.131 149 G CA 0.739 45.796 45.100 -0.072 0.000 0.785 149 G HN 0.416 nan 8.290 nan 0.000 0.539 150 G N -0.071 108.499 108.800 -0.382 0.000 3.159 150 G HA2 0.244 4.202 3.960 -0.003 0.000 0.232 150 G HA3 0.244 4.202 3.960 -0.003 0.000 0.232 150 G C 0.976 175.965 174.900 0.147 0.000 1.116 150 G CA -0.439 44.497 45.100 -0.273 0.000 0.767 150 G HN 0.369 nan 8.290 nan 0.000 0.547 151 M N 1.866 121.519 119.600 0.089 0.000 3.435 151 M HA 0.322 4.801 4.480 -0.003 0.000 0.205 151 M C -0.818 175.555 176.300 0.121 0.000 1.324 151 M CA 0.356 55.722 55.300 0.110 0.000 1.455 151 M CB 0.209 32.822 32.600 0.023 0.000 1.240 151 M HN -0.162 nan 8.290 nan 0.000 0.477 152 V N 0.633 120.694 119.914 0.246 0.000 3.120 152 V HA 0.325 4.443 4.120 -0.003 0.000 0.303 152 V C -0.878 175.308 176.094 0.152 0.000 1.238 152 V CA -1.174 61.245 62.300 0.199 0.000 1.008 152 V CB 3.068 34.959 31.823 0.114 0.000 1.064 152 V HN 0.302 nan 8.190 nan 0.000 0.434 153 L N 6.190 127.460 121.223 0.079 0.000 2.410 153 L HA 0.414 4.752 4.340 -0.003 0.000 0.273 153 L C -2.254 174.373 176.870 -0.406 0.000 1.152 153 L CA -0.734 53.891 54.840 -0.358 0.000 0.855 153 L CB 0.790 42.760 42.059 -0.149 0.000 1.129 153 L HN 0.420 nan 8.230 nan 0.000 0.463 154 P HA -0.037 nan 4.420 nan 0.000 0.258 154 P C -0.052 176.959 177.300 -0.481 0.000 1.187 154 P CA 0.172 62.923 63.100 -0.582 0.000 0.767 154 P CB 0.336 31.476 31.700 -0.933 0.000 0.770 155 D N 4.282 124.559 120.400 -0.205 0.000 2.172 155 D HA -0.256 4.382 4.640 -0.003 0.000 0.196 155 D C 1.417 177.721 176.300 0.007 0.000 0.999 155 D CA 1.641 55.608 54.000 -0.054 0.000 0.856 155 D CB -0.843 39.988 40.800 0.051 0.000 0.934 155 D HN 0.466 nan 8.370 nan 0.000 0.453 156 F N 0.364 120.340 119.950 0.043 0.000 2.546 156 F HA 0.135 4.660 4.527 -0.003 0.000 0.298 156 F C 2.086 177.930 175.800 0.074 0.000 1.120 156 F CA 0.168 58.205 58.000 0.062 0.000 1.456 156 F CB -0.713 38.336 39.000 0.080 0.000 1.088 156 F HN -0.108 nan 8.300 nan 0.000 0.572 157 L N 0.368 121.525 121.223 -0.109 0.000 2.240 157 L HA -0.043 4.295 4.340 -0.003 0.000 0.211 157 L C 1.773 178.705 176.870 0.103 0.000 1.106 157 L CA 1.016 55.853 54.840 -0.006 0.000 0.793 157 L CB -0.664 41.287 42.059 -0.180 0.000 0.927 157 L HN 0.211 nan 8.230 nan 0.000 0.446 158 N N 0.040 118.791 118.700 0.085 0.000 2.449 158 N HA -0.099 4.639 4.740 -0.003 0.000 0.191 158 N C 0.161 175.810 175.510 0.232 0.000 1.161 158 N CA 0.069 53.232 53.050 0.189 0.000 0.863 158 N CB -0.127 38.410 38.487 0.083 0.000 0.980 158 N HN 0.089 nan 8.380 nan 0.000 0.458 159 D N -0.387 120.123 120.400 0.182 0.000 2.338 159 D HA 0.026 4.664 4.640 -0.003 0.000 0.255 159 D C 0.988 177.229 176.300 -0.098 0.000 1.237 159 D CA 0.005 54.041 54.000 0.060 0.000 0.883 159 D CB 0.724 41.575 40.800 0.085 0.000 1.087 159 D HN 0.256 nan 8.370 nan 0.000 0.485 160 S N 1.634 117.107 115.700 -0.378 0.000 2.440 160 S HA -0.201 4.267 4.470 -0.003 0.000 0.238 160 S C 1.538 175.834 174.600 -0.507 0.000 1.010 160 S CA 1.359 59.005 58.200 -0.922 0.000 0.972 160 S CB -0.573 62.203 63.200 -0.707 0.000 0.774 160 S HN 0.572 nan 8.310 nan 0.000 0.501 161 T N -1.668 112.746 114.554 -0.234 0.000 3.145 161 T HA 0.375 4.723 4.350 -0.003 0.000 0.255 161 T C 0.441 175.100 174.700 -0.067 0.000 1.039 161 T CA -0.187 61.834 62.100 -0.131 0.000 0.928 161 T CB 0.137 68.950 68.868 -0.091 0.000 1.029 161 T HN 0.235 nan 8.240 nan 0.000 0.554 162 S N 1.036 116.714 115.700 -0.037 0.000 2.713 162 S HA 0.477 4.945 4.470 -0.003 0.000 0.283 162 S C 1.458 176.066 174.600 0.013 0.000 1.161 162 S CA -0.156 58.048 58.200 0.007 0.000 0.999 162 S CB 1.334 64.571 63.200 0.061 0.000 1.039 162 S HN 0.472 nan 8.310 nan 0.000 0.548 163 S N 1.551 117.232 115.700 -0.032 0.000 2.558 163 S HA 0.162 4.630 4.470 -0.003 0.000 0.217 163 S C 1.127 175.666 174.600 -0.101 0.000 0.975 163 S CA 0.101 58.250 58.200 -0.086 0.000 0.912 163 S CB -0.480 62.633 63.200 -0.144 0.000 0.776 163 S HN 0.635 nan 8.310 nan 0.000 0.526 164 L N 0.324 121.532 121.223 -0.025 0.000 2.611 164 L HA 0.394 4.732 4.340 -0.003 0.000 0.229 164 L C 0.357 177.287 176.870 0.099 0.000 1.137 164 L CA -0.304 54.541 54.840 0.008 0.000 0.901 164 L CB -0.466 41.630 42.059 0.061 0.000 1.098 164 L HN 0.311 nan 8.230 nan 0.000 0.456 165 Y N 1.112 121.402 120.300 -0.017 0.000 2.301 165 Y HA 0.364 4.913 4.550 -0.002 0.000 0.325 165 Y C -0.368 175.543 175.900 0.019 0.000 1.203 165 Y CA -0.459 57.644 58.100 0.004 0.000 1.255 165 Y CB 0.929 39.388 38.460 -0.002 0.000 1.232 165 Y HN -0.089 nan 8.280 nan 0.000 0.501 166 D N 2.495 122.450 120.400 -0.742 0.000 2.616 166 D HA 0.117 4.755 4.640 -0.003 0.000 0.238 166 D C 0.030 175.886 176.300 -0.740 0.000 1.354 166 D CA -0.056 53.656 54.000 -0.480 0.000 0.970 166 D CB 1.609 42.311 40.800 -0.165 0.000 1.369 166 D HN 0.656 nan 8.370 nan 0.000 0.585 167 S N 2.436 117.825 115.700 -0.519 0.000 2.481 167 S HA -0.061 4.407 4.470 -0.003 0.000 0.231 167 S C 0.875 175.384 174.600 -0.151 0.000 0.996 167 S CA 0.156 58.189 58.200 -0.279 0.000 0.942 167 S CB -0.048 63.158 63.200 0.009 0.000 0.768 167 S HN 0.404 nan 8.310 nan 0.000 0.520 168 N N 2.671 121.301 118.700 -0.116 0.000 3.210 168 N HA 0.238 4.976 4.740 -0.003 0.000 0.314 168 N C -0.390 175.080 175.510 -0.067 0.000 1.291 168 N CA 0.249 53.266 53.050 -0.056 0.000 1.202 168 N CB 0.012 38.495 38.487 -0.006 0.000 1.475 168 N HN 0.516 nan 8.380 nan 0.000 0.554 169 R N 0.131 120.568 120.500 -0.106 0.000 2.795 169 R HA 0.259 4.597 4.340 -0.003 0.000 0.275 169 R C -0.361 175.849 176.300 -0.150 0.000 0.981 169 R CA -0.897 55.134 56.100 -0.116 0.000 0.917 169 R CB 1.334 31.547 30.300 -0.146 0.000 1.202 169 R HN 0.053 nan 8.270 nan 0.000 0.469 170 N N 2.316 120.890 118.700 -0.209 0.000 2.416 170 N HA -0.062 4.677 4.740 -0.003 0.000 0.271 170 N C 0.427 175.732 175.510 -0.341 0.000 1.245 170 N CA 0.406 53.259 53.050 -0.329 0.000 0.940 170 N CB 0.941 39.106 38.487 -0.536 0.000 1.175 170 N HN 0.473 nan 8.380 nan 0.000 0.483 171 Q N 1.648 121.304 119.800 -0.241 0.000 2.364 171 Q HA -0.026 4.312 4.340 -0.003 0.000 0.209 171 Q C 0.764 176.645 176.000 -0.198 0.000 0.977 171 Q CA 0.846 56.545 55.803 -0.173 0.000 0.885 171 Q CB 0.020 28.697 28.738 -0.102 0.000 0.941 171 Q HN 0.529 nan 8.270 nan 0.000 0.464 172 S N -0.321 115.185 115.700 -0.323 0.000 2.631 172 S HA 0.046 4.515 4.470 -0.003 0.000 0.217 172 S C 0.484 174.963 174.600 -0.202 0.000 0.958 172 S CA -0.011 58.032 58.200 -0.261 0.000 0.920 172 S CB -0.097 62.931 63.200 -0.285 0.000 0.776 172 S HN 0.502 nan 8.310 nan 0.000 0.517 173 H N 0.217 119.066 119.070 -0.368 0.000 2.492 173 H HA 0.365 4.920 4.556 -0.003 0.000 0.264 173 H C -0.238 174.867 175.328 -0.371 0.000 1.150 173 H CA -0.542 55.155 56.048 -0.585 0.000 0.962 173 H CB 0.343 29.203 29.762 -1.502 0.000 1.766 173 H HN 0.174 nan 8.280 nan 0.000 0.589 174 L N 0.821 122.003 121.223 -0.069 0.000 2.466 174 L HA 0.106 4.444 4.340 -0.003 0.000 0.257 174 L C -1.005 175.893 176.870 0.047 0.000 1.189 174 L CA -1.756 53.070 54.840 -0.025 0.000 0.813 174 L CB 0.499 42.546 42.059 -0.021 0.000 1.118 174 L HN 0.032 nan 8.230 nan 0.000 0.471 175 P HA -0.295 nan 4.420 nan 0.000 0.227 175 P C -1.497 175.856 177.300 0.088 0.000 0.926 175 P CA 2.348 65.480 63.100 0.054 0.000 1.077 175 P CB -1.080 30.637 31.700 0.030 0.000 0.699 176 P HA -0.098 nan 4.420 nan 0.000 0.216 176 P C 0.317 177.686 177.300 0.114 0.000 1.153 176 P CA 1.026 64.176 63.100 0.084 0.000 0.858 176 P CB -0.522 31.219 31.700 0.068 0.000 0.789 177 V N 0.459 120.461 119.914 0.148 0.000 2.485 177 V HA 0.088 4.206 4.120 -0.003 0.000 0.287 177 V C 0.244 176.499 176.094 0.268 0.000 1.022 177 V CA -0.589 61.832 62.300 0.202 0.000 1.067 177 V CB 0.211 32.167 31.823 0.222 0.000 0.967 177 V HN -0.114 nan 8.190 nan 0.000 0.479 178 V N 7.600 127.613 119.914 0.165 0.000 2.529 178 V HA 0.220 4.339 4.120 -0.003 0.000 0.292 178 V C 0.699 176.782 176.094 -0.020 0.000 1.028 178 V CA 0.589 62.935 62.300 0.077 0.000 1.074 178 V CB 1.486 33.331 31.823 0.036 0.000 0.958 178 V HN 1.076 nan 8.190 nan 0.000 0.481 179 V N 6.444 126.177 119.914 -0.301 0.000 2.872 179 V HA 0.125 4.243 4.120 -0.003 0.000 0.307 179 V C 0.319 176.022 176.094 -0.653 0.000 1.072 179 V CA 0.156 61.851 62.300 -1.009 0.000 1.148 179 V CB 1.417 32.565 31.823 -1.125 0.000 0.954 179 V HN 1.081 nan 8.190 nan 0.000 0.490 180 D N 4.830 124.752 120.400 -0.795 0.000 2.392 180 D HA 0.229 4.867 4.640 -0.003 0.000 0.228 180 D C 0.865 176.909 176.300 -0.428 0.000 1.074 180 D CA -0.186 53.599 54.000 -0.358 0.000 0.838 180 D CB 1.346 42.106 40.800 -0.066 0.000 1.067 180 D HN 0.528 nan 8.370 nan 0.000 0.511 181 L N 2.570 123.577 121.223 -0.361 0.000 2.275 181 L HA 0.030 4.368 4.340 -0.003 0.000 0.215 181 L C 1.865 178.574 176.870 -0.269 0.000 1.119 181 L CA 0.964 55.564 54.840 -0.400 0.000 0.790 181 L CB 0.115 41.971 42.059 -0.338 0.000 0.919 181 L HN 0.451 nan 8.230 nan 0.000 0.443 182 G N -2.019 106.691 108.800 -0.151 0.000 3.707 182 G HA2 -0.037 3.921 3.960 -0.003 0.000 0.286 182 G HA3 -0.037 3.921 3.960 -0.003 0.000 0.286 182 G C -0.062 174.831 174.900 -0.012 0.000 1.112 182 G CA -0.445 44.603 45.100 -0.087 0.000 0.861 182 G HN 0.084 nan 8.290 nan 0.000 0.534 183 Y N 3.007 123.230 120.300 -0.129 0.000 2.865 183 Y HA -0.056 4.492 4.550 -0.003 0.000 0.338 183 Y C 1.025 176.920 175.900 -0.008 0.000 1.269 183 Y CA 0.084 58.167 58.100 -0.029 0.000 1.585 183 Y CB 0.671 39.159 38.460 0.046 0.000 1.224 183 Y HN 0.382 nan 8.280 nan 0.000 0.554 184 N N 3.500 121.956 118.700 -0.408 0.000 2.235 184 N HA 0.205 4.943 4.740 -0.003 0.000 0.231 184 N C 0.660 175.866 175.510 -0.506 0.000 1.177 184 N CA 0.306 53.151 53.050 -0.342 0.000 0.874 184 N CB 0.491 38.867 38.487 -0.185 0.000 1.097 184 N HN 0.907 nan 8.380 nan 0.000 0.518 185 G N -0.919 107.210 108.800 -1.118 0.000 2.140 185 G HA2 0.163 4.121 3.960 -0.003 0.000 0.211 185 G HA3 0.163 4.121 3.960 -0.003 0.000 0.211 185 G C -0.244 174.406 174.900 -0.417 0.000 1.013 185 G CA -0.137 44.524 45.100 -0.731 0.000 0.705 185 G HN 0.906 nan 8.290 nan 0.000 0.508 186 A N -0.039 122.522 122.820 -0.432 0.000 2.465 186 A HA 0.618 4.936 4.320 -0.003 0.000 0.292 186 A C -0.866 176.819 177.584 0.168 0.000 1.041 186 A CA -0.509 51.501 52.037 -0.044 0.000 0.718 186 A CB 1.227 20.193 19.000 -0.057 0.000 1.266 186 A HN 0.095 nan 8.150 nan 0.000 0.403 187 D N 3.618 124.176 120.400 0.264 0.000 2.402 187 D HA 0.296 4.934 4.640 -0.003 0.000 0.235 187 D C 1.045 177.445 176.300 0.166 0.000 1.226 187 D CA 0.605 54.781 54.000 0.294 0.000 0.918 187 D CB 1.038 42.020 40.800 0.305 0.000 1.043 187 D HN 0.701 nan 8.370 nan 0.000 0.506 188 T N -0.900 113.741 114.554 0.144 0.000 2.748 188 T HA 0.019 4.367 4.350 -0.003 0.000 0.304 188 T C 0.644 175.393 174.700 0.083 0.000 1.041 188 T CA -0.620 61.533 62.100 0.090 0.000 1.033 188 T CB 1.314 70.225 68.868 0.070 0.000 0.995 188 T HN 0.024 nan 8.240 nan 0.000 0.536 189 D N 1.142 121.577 120.400 0.059 0.000 3.071 189 D HA 0.241 4.879 4.640 -0.003 0.000 0.259 189 D C 0.384 176.711 176.300 0.045 0.000 1.331 189 D CA -0.462 53.569 54.000 0.053 0.000 0.861 189 D CB -0.546 40.279 40.800 0.042 0.000 1.059 189 D HN 0.597 nan 8.370 nan 0.000 0.486 190 V N -1.822 118.121 119.914 0.048 0.000 2.837 190 V HA 0.601 4.719 4.120 -0.003 0.000 0.310 190 V C 0.700 176.818 176.094 0.040 0.000 1.059 190 V CA -0.662 61.661 62.300 0.039 0.000 1.004 190 V CB 1.250 33.093 31.823 0.033 0.000 1.045 190 V HN 0.022 nan 8.190 nan 0.000 0.465 191 T N 2.211 116.785 114.554 0.033 0.000 2.900 191 T HA 0.110 4.458 4.350 -0.003 0.000 0.307 191 T C 0.831 175.551 174.700 0.034 0.000 1.065 191 T CA 0.218 62.338 62.100 0.033 0.000 1.105 191 T CB 0.425 69.309 68.868 0.028 0.000 0.979 191 T HN 0.839 nan 8.240 nan 0.000 0.544 192 D N 1.023 121.445 120.400 0.037 0.000 2.178 192 D HA -0.128 4.511 4.640 -0.003 0.000 0.201 192 D C 2.033 178.350 176.300 0.029 0.000 0.980 192 D CA 1.112 55.134 54.000 0.036 0.000 0.842 192 D CB 0.022 40.847 40.800 0.042 0.000 0.948 192 D HN 0.579 nan 8.370 nan 0.000 0.472 193 Q N 0.807 120.623 119.800 0.028 0.000 2.079 193 Q HA -0.207 4.131 4.340 -0.003 0.000 0.200 193 Q C 2.054 178.068 176.000 0.023 0.000 0.974 193 Q CA 1.547 57.365 55.803 0.025 0.000 0.840 193 Q CB -0.102 28.651 28.738 0.024 0.000 0.898 193 Q HN 0.041 nan 8.270 nan 0.000 0.430 194 Q N -0.116 119.697 119.800 0.022 0.000 2.079 194 Q HA -0.136 4.202 4.340 -0.003 0.000 0.200 194 Q C 1.980 177.989 176.000 0.015 0.000 0.974 194 Q CA 1.855 57.669 55.803 0.019 0.000 0.840 194 Q CB -0.247 28.502 28.738 0.019 0.000 0.898 194 Q HN 0.300 nan 8.270 nan 0.000 0.430 195 R N 0.143 120.652 120.500 0.015 0.000 2.083 195 R HA -0.076 4.262 4.340 -0.003 0.000 0.237 195 R C 2.070 178.368 176.300 -0.004 0.000 1.137 195 R CA 1.919 58.021 56.100 0.003 0.000 0.951 195 R CB -0.739 29.565 30.300 0.007 0.000 0.851 195 R HN 0.459 nan 8.270 nan 0.000 0.434 196 I N -0.334 120.241 120.570 0.008 0.000 2.179 196 I HA -0.289 3.879 4.170 -0.003 0.000 0.242 196 I C 1.982 178.116 176.117 0.027 0.000 1.088 196 I CA 1.907 63.217 61.300 0.016 0.000 1.357 196 I CB -0.493 37.523 38.000 0.027 0.000 1.051 196 I HN 0.270 nan 8.210 nan 0.000 0.409 197 T N 0.057 114.627 114.554 0.026 0.000 2.788 197 T HA -0.177 4.171 4.350 -0.003 0.000 0.268 197 T C 1.492 176.211 174.700 0.031 0.000 1.044 197 T CA 1.525 63.643 62.100 0.031 0.000 1.139 197 T CB -0.257 68.625 68.868 0.024 0.000 0.867 197 T HN 0.295 nan 8.240 nan 0.000 0.454 198 D N 0.959 121.370 120.400 0.017 0.000 2.117 198 D HA -0.044 4.594 4.640 -0.003 0.000 0.198 198 D C 2.197 178.499 176.300 0.004 0.000 0.982 198 D CA 0.783 54.789 54.000 0.010 0.000 0.828 198 D CB -0.440 40.359 40.800 -0.001 0.000 0.967 198 D HN 0.208 nan 8.370 nan 0.000 0.464 199 N N 0.534 119.229 118.700 -0.009 0.000 2.069 199 N HA -0.090 4.648 4.740 -0.003 0.000 0.191 199 N C 2.086 177.609 175.510 0.022 0.000 1.031 199 N CA 0.458 53.491 53.050 -0.028 0.000 0.852 199 N CB -0.514 37.946 38.487 -0.044 0.000 1.018 199 N HN 0.224 nan 8.380 nan 0.000 0.423 200 L N 0.556 121.824 121.223 0.075 0.000 2.012 200 L HA -0.164 4.174 4.340 -0.003 0.000 0.210 200 L C 2.378 179.350 176.870 0.171 0.000 1.073 200 L CA 1.335 56.273 54.840 0.162 0.000 0.748 200 L CB -0.593 41.563 42.059 0.161 0.000 0.891 200 L HN 0.143 nan 8.230 nan 0.000 0.431 201 A N -0.125 122.761 122.820 0.110 0.000 1.908 201 A HA -0.224 4.094 4.320 -0.003 0.000 0.218 201 A C 2.269 179.924 177.584 0.119 0.000 1.181 201 A CA 1.555 53.661 52.037 0.114 0.000 0.627 201 A CB -0.756 18.282 19.000 0.065 0.000 0.818 201 A HN 0.387 nan 8.150 nan 0.000 0.445 202 L N -1.018 120.234 121.223 0.048 0.000 2.017 202 L HA -0.164 4.174 4.340 -0.003 0.000 0.208 202 L C 2.380 179.231 176.870 -0.033 0.000 1.073 202 L CA 2.203 57.042 54.840 -0.002 0.000 0.745 202 L CB -0.777 41.250 42.059 -0.053 0.000 0.894 202 L HN 0.320 nan 8.230 nan 0.000 0.432 203 M N -0.995 118.560 119.600 -0.076 0.000 2.106 203 M HA -0.284 4.194 4.480 -0.003 0.000 0.259 203 M C 2.293 178.438 176.300 -0.259 0.000 1.068 203 M CA 1.688 56.814 55.300 -0.290 0.000 1.100 203 M CB -1.523 30.763 32.600 -0.524 0.000 1.351 203 M HN 0.323 nan 8.290 nan 0.000 0.404 204 Y N 0.927 121.219 120.300 -0.014 0.000 2.181 204 Y HA -0.262 4.287 4.550 -0.000 0.000 0.288 204 Y C 2.585 178.539 175.900 0.090 0.000 1.146 204 Y CA 2.234 60.447 58.100 0.188 0.000 1.164 204 Y CB -0.290 38.328 38.460 0.262 0.000 0.982 204 Y HN 0.217 nan 8.280 nan 0.000 0.515 205 K N -0.496 119.978 120.400 0.123 0.000 2.026 205 K HA -0.225 4.094 4.320 -0.003 0.000 0.208 205 K C 1.997 178.579 176.600 -0.030 0.000 1.048 205 K CA 1.798 58.109 56.287 0.041 0.000 0.929 205 K CB -0.095 32.443 32.500 0.063 0.000 0.713 205 K HN 0.285 nan 8.250 nan 0.000 0.439 206 Q N -0.454 119.315 119.800 -0.051 0.000 2.230 206 Q HA -0.055 4.283 4.340 -0.003 0.000 0.202 206 Q C 1.869 177.875 176.000 0.011 0.000 0.963 206 Q CA 0.957 56.736 55.803 -0.041 0.000 0.866 206 Q CB 0.101 28.791 28.738 -0.079 0.000 0.931 206 Q HN 0.403 nan 8.270 nan 0.000 0.452 207 M N -1.118 118.434 119.600 -0.079 0.000 2.516 207 M HA 0.041 4.519 4.480 -0.003 0.000 0.259 207 M C 1.636 177.976 176.300 0.067 0.000 1.146 207 M CA 0.471 55.773 55.300 0.002 0.000 1.122 207 M CB 0.439 32.861 32.600 -0.297 0.000 1.341 207 M HN -0.064 nan 8.290 nan 0.000 0.478 208 V N -1.638 118.207 119.914 -0.115 0.000 3.668 208 V HA 0.004 4.122 4.120 -0.003 0.000 0.199 208 V C 2.017 178.029 176.094 -0.137 0.000 1.241 208 V CA 1.023 63.205 62.300 -0.196 0.000 1.308 208 V CB -0.552 30.910 31.823 -0.601 0.000 1.411 208 V HN 0.170 nan 8.190 nan 0.000 0.535 209 T N 1.621 116.053 114.554 -0.203 0.000 2.620 209 T HA -0.274 4.074 4.350 -0.003 0.000 0.267 209 T C 1.148 175.853 174.700 0.007 0.000 1.044 209 T CA 2.625 64.696 62.100 -0.048 0.000 1.161 209 T CB -0.469 68.413 68.868 0.024 0.000 0.862 209 T HN 0.562 nan 8.240 nan 0.000 0.438 210 N N 0.432 119.144 118.700 0.020 0.000 2.238 210 N HA 0.453 5.191 4.740 -0.003 0.000 0.222 210 N C 0.348 175.913 175.510 0.092 0.000 1.133 210 N CA -0.099 52.977 53.050 0.043 0.000 0.854 210 N CB 0.615 39.116 38.487 0.024 0.000 1.041 210 N HN 0.284 nan 8.380 nan 0.000 0.510 211 A N 0.034 122.941 122.820 0.145 0.000 2.749 211 A HA 0.437 4.755 4.320 -0.003 0.000 0.299 211 A C 1.646 179.446 177.584 0.360 0.000 1.105 211 A CA -0.478 51.737 52.037 0.297 0.000 0.987 211 A CB -0.248 18.998 19.000 0.409 0.000 1.180 211 A HN 0.302 nan 8.150 nan 0.000 0.528 212 G N 0.354 109.266 108.800 0.187 0.000 2.432 212 G HA2 0.105 4.063 3.960 -0.003 0.000 0.219 212 G HA3 0.105 4.063 3.960 -0.003 0.000 0.219 212 G C 0.973 175.957 174.900 0.141 0.000 1.135 212 G CA 1.594 46.766 45.100 0.119 0.000 0.767 212 G HN 0.810 nan 8.290 nan 0.000 0.550 213 T N -4.349 110.317 114.554 0.187 0.000 2.926 213 T HA 0.675 5.023 4.350 -0.003 0.000 0.289 213 T C 1.368 176.215 174.700 0.245 0.000 1.054 213 T CA 0.227 62.421 62.100 0.157 0.000 1.015 213 T CB 1.866 70.767 68.868 0.054 0.000 1.167 213 T HN 0.226 nan 8.240 nan 0.000 0.526 214 A N -0.012 122.866 122.820 0.096 0.000 1.972 214 A HA -0.043 4.275 4.320 -0.003 0.000 0.219 214 A C 2.159 179.581 177.584 -0.270 0.000 1.169 214 A CA 1.894 53.852 52.037 -0.131 0.000 0.635 214 A CB -1.088 17.531 19.000 -0.634 0.000 0.810 214 A HN 1.007 nan 8.150 nan 0.000 0.446 215 E N -0.240 119.845 120.200 -0.191 0.000 2.150 215 E HA -0.100 4.249 4.350 -0.003 0.000 0.193 215 E C 1.803 178.421 176.600 0.030 0.000 0.985 215 E CA 0.746 57.156 56.400 0.018 0.000 0.814 215 E CB -0.135 29.609 29.700 0.073 0.000 0.752 215 E HN 0.646 nan 8.360 nan 0.000 0.466 216 L N -0.170 121.077 121.223 0.039 0.000 2.240 216 L HA -0.065 4.273 4.340 -0.003 0.000 0.211 216 L C 2.107 178.995 176.870 0.030 0.000 1.106 216 L CA 0.534 55.400 54.840 0.043 0.000 0.793 216 L CB -0.205 41.901 42.059 0.079 0.000 0.927 216 L HN 0.216 nan 8.230 nan 0.000 0.446 217 F N 0.262 120.110 119.950 -0.169 0.000 2.298 217 F HA 0.062 4.584 4.527 -0.009 0.000 0.282 217 F C 2.099 177.762 175.800 -0.227 0.000 1.045 217 F CA 0.800 58.588 58.000 -0.353 0.000 1.280 217 F CB -0.003 38.424 39.000 -0.956 0.000 1.114 217 F HN -0.237 nan 8.300 nan 0.000 0.546 218 L N 0.288 121.402 121.223 -0.181 0.000 2.291 218 L HA 0.194 4.532 4.340 -0.003 0.000 0.214 218 L C 1.092 178.031 176.870 0.115 0.000 1.120 218 L CA 0.651 55.492 54.840 0.002 0.000 0.799 218 L CB -1.349 40.761 42.059 0.085 0.000 0.925 218 L HN 0.456 nan 8.230 nan 0.000 0.446 219 G N 0.130 108.970 108.800 0.066 0.000 2.592 219 G HA2 -0.155 3.803 3.960 -0.003 0.000 0.684 219 G HA3 -0.155 3.803 3.960 -0.003 0.000 0.684 219 G C -0.754 174.229 174.900 0.138 0.000 1.291 219 G CA -0.858 44.270 45.100 0.045 0.000 0.891 219 G HN 0.056 nan 8.290 nan 0.000 0.544 220 K N 0.141 120.541 120.400 -0.001 0.000 2.168 220 K HA 0.618 4.936 4.320 -0.003 0.000 0.258 220 K C 0.944 177.250 176.600 -0.490 0.000 1.010 220 K CA 0.143 56.356 56.287 -0.122 0.000 0.929 220 K CB 0.944 33.365 32.500 -0.132 0.000 0.998 220 K HN 1.188 nan 8.250 nan 0.000 0.479 221 A N 1.834 124.188 122.820 -0.776 0.000 2.520 221 A HA 0.024 4.342 4.320 -0.003 0.000 0.245 221 A C -1.105 175.838 177.584 -1.069 0.000 1.072 221 A CA 0.456 51.495 52.037 -1.664 0.000 0.761 221 A CB -0.250 18.091 19.000 -1.099 0.000 1.004 221 A HN 0.619 nan 8.150 nan 0.000 0.499 222 Y N 2.578 122.046 120.300 -1.386 0.000 2.331 222 Y HA 0.571 5.117 4.550 -0.007 0.000 0.326 222 Y C -0.087 175.806 175.900 -0.011 0.000 1.020 222 Y CA -0.692 57.168 58.100 -0.400 0.000 1.136 222 Y CB 1.216 39.605 38.460 -0.117 0.000 1.157 222 Y HN 0.816 nan 8.280 nan 0.000 0.444 223 R N 3.100 123.401 120.500 -0.331 0.000 2.892 223 R HA 0.840 5.179 4.340 -0.003 0.000 0.265 223 R C -0.718 175.316 176.300 -0.443 0.000 1.025 223 R CA -1.250 54.708 56.100 -0.237 0.000 0.982 223 R CB 1.608 31.835 30.300 -0.122 0.000 1.185 223 R HN 0.783 nan 8.270 nan 0.000 0.484 224 A N 0.577 123.198 122.820 -0.331 0.000 2.566 224 A HA 0.354 4.672 4.320 -0.003 0.000 0.245 224 A C 1.176 178.194 177.584 -0.943 0.000 1.056 224 A CA 1.261 53.015 52.037 -0.471 0.000 0.757 224 A CB -0.764 18.129 19.000 -0.178 0.000 0.979 224 A HN 0.949 nan 8.150 nan 0.000 0.508 225 G N 2.309 110.355 108.800 -1.256 0.000 2.217 225 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.246 225 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.246 225 G C -0.003 174.575 174.900 -0.537 0.000 0.990 225 G CA 0.353 44.644 45.100 -1.349 0.000 0.627 225 G HN 0.831 nan 8.290 nan 0.000 0.522 226 D N 1.203 121.327 120.400 -0.459 0.000 2.362 226 D HA 0.608 5.246 4.640 -0.003 0.000 0.242 226 D C 0.936 177.188 176.300 -0.080 0.000 1.132 226 D CA 0.801 54.651 54.000 -0.251 0.000 0.907 226 D CB 1.114 41.746 40.800 -0.280 0.000 1.195 226 D HN 0.707 nan 8.370 nan 0.000 0.429 227 A N 2.522 125.354 122.820 0.020 0.000 2.366 227 A HA 0.460 4.779 4.320 -0.003 0.000 0.249 227 A C -2.084 175.638 177.584 0.229 0.000 1.084 227 A CA -0.882 51.208 52.037 0.087 0.000 0.794 227 A CB -0.124 18.902 19.000 0.043 0.000 1.034 227 A HN 0.425 nan 8.150 nan 0.000 0.491 228 P HA 0.184 nan 4.420 nan 0.000 0.274 228 P C -0.317 176.982 177.300 -0.003 0.000 1.256 228 P CA 0.072 63.248 63.100 0.126 0.000 0.795 228 P CB 0.482 32.230 31.700 0.080 0.000 1.038 229 S N -0.228 115.391 115.700 -0.136 0.000 3.524 229 S HA -0.090 4.378 4.470 -0.003 0.000 0.377 229 S C -0.984 173.571 174.600 -0.074 0.000 0.949 229 S CA 0.406 58.544 58.200 -0.104 0.000 1.264 229 S CB -1.767 61.409 63.200 -0.041 0.000 0.918 229 S HN 0.578 nan 8.310 nan 0.000 0.517 230 P HA 0.131 nan 4.420 nan 0.000 0.217 230 P C 0.779 178.034 177.300 -0.076 0.000 1.151 230 P CA 1.611 64.674 63.100 -0.063 0.000 0.828 230 P CB 0.009 31.669 31.700 -0.067 0.000 0.788 231 G N -0.901 107.844 108.800 -0.092 0.000 2.405 231 G HA2 0.461 4.419 3.960 -0.003 0.000 0.312 231 G HA3 0.461 4.419 3.960 -0.003 0.000 0.312 231 G C -1.255 173.583 174.900 -0.103 0.000 1.579 231 G CA -0.105 44.943 45.100 -0.087 0.000 0.933 231 G HN 0.265 nan 8.290 nan 0.000 0.628 232 A N 0.960 123.701 122.820 -0.131 0.000 2.322 232 A HA 0.900 5.218 4.320 -0.003 0.000 0.269 232 A C 1.156 178.607 177.584 -0.221 0.000 1.094 232 A CA 0.439 52.345 52.037 -0.218 0.000 0.807 232 A CB 0.737 19.582 19.000 -0.258 0.000 1.047 232 A HN 1.855 nan 8.150 nan 0.000 0.487 233 G N -0.360 108.254 108.800 -0.309 0.000 2.563 233 G HA2 0.387 4.346 3.960 -0.003 0.000 0.283 233 G HA3 0.387 4.346 3.960 -0.003 0.000 0.283 233 G C 1.246 175.968 174.900 -0.297 0.000 1.309 233 G CA 0.426 45.364 45.100 -0.271 0.000 1.022 233 G HN 1.322 nan 8.290 nan 0.000 0.501 234 S N -0.420 115.138 115.700 -0.237 0.000 2.363 234 S HA -0.173 4.295 4.470 -0.003 0.000 0.218 234 S C 2.259 176.723 174.600 -0.227 0.000 1.035 234 S CA 1.368 59.466 58.200 -0.171 0.000 1.043 234 S CB -0.432 62.734 63.200 -0.057 0.000 0.986 234 S HN 0.322 nan 8.310 nan 0.000 0.423 235 I N 2.925 123.329 120.570 -0.277 0.000 2.194 235 I HA -0.188 3.980 4.170 -0.003 0.000 0.246 235 I C 2.850 178.771 176.117 -0.328 0.000 1.093 235 I CA 1.924 63.092 61.300 -0.220 0.000 1.355 235 I CB -1.526 36.420 38.000 -0.089 0.000 1.046 235 I HN 0.605 nan 8.210 nan 0.000 0.413 236 E N 0.215 120.018 120.200 -0.662 0.000 2.209 236 E HA -0.190 4.158 4.350 -0.003 0.000 0.196 236 E C 1.818 178.179 176.600 -0.399 0.000 0.993 236 E CA 1.754 57.536 56.400 -1.029 0.000 0.819 236 E CB 0.191 28.851 29.700 -1.733 0.000 0.745 236 E HN 0.468 nan 8.360 nan 0.000 0.477 237 T N -0.853 113.534 114.554 -0.280 0.000 2.815 237 T HA -0.053 4.296 4.350 -0.003 0.000 0.244 237 T C 1.934 176.579 174.700 -0.090 0.000 1.040 237 T CA 0.909 62.925 62.100 -0.140 0.000 1.176 237 T CB -0.402 68.380 68.868 -0.143 0.000 0.880 237 T HN 0.059 nan 8.240 nan 0.000 0.414 238 S N 1.324 116.955 115.700 -0.115 0.000 2.357 238 S HA 0.008 4.477 4.470 -0.003 0.000 0.221 238 S C -0.578 173.923 174.600 -0.165 0.000 1.031 238 S CA 0.970 59.099 58.200 -0.117 0.000 0.982 238 S CB -0.731 62.403 63.200 -0.109 0.000 0.853 238 S HN 0.365 nan 8.310 nan 0.000 0.458 239 P HA 0.057 nan 4.420 nan 0.000 0.229 239 P C 1.362 178.433 177.300 -0.382 0.000 1.160 239 P CA 0.629 63.490 63.100 -0.398 0.000 0.855 239 P CB -0.311 31.072 31.700 -0.529 0.000 0.898 240 H N 1.253 120.174 119.070 -0.248 0.000 2.290 240 H HA -0.086 4.468 4.556 -0.003 0.000 0.298 240 H C 1.695 177.116 175.328 0.155 0.000 1.087 240 H CA 1.502 57.530 56.048 -0.034 0.000 1.291 240 H CB -0.250 29.462 29.762 -0.084 0.000 1.369 240 H HN -0.112 nan 8.280 nan 0.000 0.492 241 I N 1.145 121.725 120.570 0.017 0.000 2.163 241 I HA -0.120 4.048 4.170 -0.003 0.000 0.240 241 I C -0.388 175.750 176.117 0.036 0.000 1.081 241 I CA 0.615 61.952 61.300 0.061 0.000 1.353 241 I CB -2.239 35.830 38.000 0.115 0.000 1.054 241 I HN 0.235 nan 8.210 nan 0.000 0.407 242 P HA -0.150 nan 4.420 nan 0.000 0.216 242 P C 2.138 179.444 177.300 0.010 0.000 1.150 242 P CA 1.542 64.660 63.100 0.030 0.000 0.843 242 P CB 0.061 31.721 31.700 -0.066 0.000 0.787 243 I N -2.263 118.138 120.570 -0.281 0.000 2.353 243 I HA -0.226 3.943 4.170 -0.003 0.000 0.248 243 I C 2.505 178.520 176.117 -0.168 0.000 1.119 243 I CA 1.059 62.087 61.300 -0.452 0.000 1.417 243 I CB -0.623 36.667 38.000 -1.184 0.000 1.078 243 I HN 0.090 nan 8.210 nan 0.000 0.421 244 H N 1.654 120.640 119.070 -0.141 0.000 2.290 244 H HA -0.177 4.377 4.556 -0.004 0.000 0.298 244 H C 2.338 177.746 175.328 0.134 0.000 1.087 244 H CA 2.006 58.088 56.048 0.056 0.000 1.291 244 H CB -0.129 29.701 29.762 0.113 0.000 1.369 244 H HN 0.400 nan 8.280 nan 0.000 0.492 245 R N -0.520 120.163 120.500 0.304 0.000 2.189 245 R HA -0.128 4.211 4.340 -0.003 0.000 0.218 245 R C 2.187 178.706 176.300 0.364 0.000 1.074 245 R CA 1.238 57.530 56.100 0.321 0.000 0.991 245 R CB -0.781 29.703 30.300 0.306 0.000 0.883 245 R HN 0.301 nan 8.270 nan 0.000 0.457 246 W N 1.457 122.752 121.300 -0.007 0.000 2.418 246 W HA -0.028 4.631 4.660 -0.003 0.000 0.292 246 W C 1.521 178.029 176.519 -0.017 0.000 1.213 246 W CA 0.995 58.101 57.345 -0.398 0.000 1.283 246 W CB 0.193 29.298 29.460 -0.591 0.000 1.119 246 W HN -0.145 nan 8.180 nan 0.000 0.542 247 V N 0.991 121.045 119.914 0.234 0.000 2.951 247 V HA 0.125 4.243 4.120 -0.003 0.000 0.255 247 V C 1.668 177.783 176.094 0.035 0.000 1.088 247 V CA 0.873 63.245 62.300 0.120 0.000 1.109 247 V CB -1.561 30.417 31.823 0.257 0.000 0.724 247 V HN 0.129 nan 8.190 nan 0.000 0.471 248 G N 0.563 109.415 108.800 0.087 0.000 2.432 248 G HA2 0.112 4.070 3.960 -0.003 0.000 0.239 248 G HA3 0.112 4.070 3.960 -0.003 0.000 0.239 248 G C -0.514 174.379 174.900 -0.011 0.000 1.291 248 G CA -0.038 45.102 45.100 0.066 0.000 0.863 248 G HN 0.256 nan 8.290 nan 0.000 0.560 249 D N 2.584 122.973 120.400 -0.018 0.000 2.352 249 D HA 0.193 4.831 4.640 -0.003 0.000 0.245 249 D C -0.830 175.452 176.300 -0.030 0.000 1.224 249 D CA -2.297 51.673 54.000 -0.050 0.000 0.879 249 D CB 1.645 42.421 40.800 -0.041 0.000 1.057 249 D HN 0.087 nan 8.370 nan 0.000 0.491 250 P HA -0.119 nan 4.420 nan 0.000 0.225 250 P C 1.017 178.305 177.300 -0.019 0.000 1.148 250 P CA 0.607 63.692 63.100 -0.024 0.000 0.779 250 P CB 0.397 32.073 31.700 -0.039 0.000 0.780 251 R N -0.896 119.588 120.500 -0.028 0.000 2.189 251 R HA 0.018 4.357 4.340 -0.003 0.000 0.223 251 R C 0.462 176.761 176.300 -0.001 0.000 1.092 251 R CA 0.420 56.510 56.100 -0.016 0.000 0.989 251 R CB -0.365 29.922 30.300 -0.021 0.000 0.876 251 R HN 0.275 nan 8.270 nan 0.000 0.457 252 N N 0.140 118.843 118.700 0.005 0.000 2.479 252 N HA -0.004 4.734 4.740 -0.003 0.000 0.285 252 N C 0.996 176.523 175.510 0.029 0.000 1.075 252 N CA 0.102 53.166 53.050 0.023 0.000 0.967 252 N CB 1.600 40.105 38.487 0.031 0.000 1.137 252 N HN 0.044 nan 8.380 nan 0.000 0.472 253 T N -1.372 113.204 114.554 0.036 0.000 2.737 253 T HA -0.140 4.208 4.350 -0.003 0.000 0.269 253 T C 0.669 175.394 174.700 0.043 0.000 1.040 253 T CA 1.160 63.280 62.100 0.033 0.000 1.142 253 T CB -0.023 68.864 68.868 0.031 0.000 0.861 253 T HN 0.415 nan 8.240 nan 0.000 0.456 254 N N 1.479 120.222 118.700 0.071 0.000 2.328 254 N HA 0.194 4.932 4.740 -0.003 0.000 0.247 254 N C -0.341 175.210 175.510 0.067 0.000 1.165 254 N CA -0.121 52.981 53.050 0.087 0.000 0.873 254 N CB 0.229 38.824 38.487 0.180 0.000 1.125 254 N HN 0.317 nan 8.380 nan 0.000 0.513 255 N N 1.353 120.081 118.700 0.047 0.000 2.740 255 N HA -0.179 4.559 4.740 -0.003 0.000 0.248 255 N C -0.809 174.724 175.510 0.038 0.000 1.062 255 N CA 0.599 53.673 53.050 0.040 0.000 0.704 255 N CB -0.976 37.540 38.487 0.048 0.000 0.968 255 N HN 0.329 nan 8.380 nan 0.000 0.547 256 E N 0.821 121.042 120.200 0.035 0.000 2.760 256 E HA -0.019 4.329 4.350 -0.003 0.000 0.268 256 E C 0.970 177.576 176.600 0.009 0.000 0.935 256 E CA 1.152 57.558 56.400 0.010 0.000 0.960 256 E CB 0.292 30.012 29.700 0.034 0.000 0.931 256 E HN 0.298 nan 8.360 nan 0.000 0.483 257 D N 0.351 120.737 120.400 -0.024 0.000 4.923 257 D HA -0.243 4.395 4.640 -0.003 0.000 0.133 257 D C 1.245 177.603 176.300 0.097 0.000 0.652 257 D CA 1.315 55.327 54.000 0.021 0.000 1.085 257 D CB -1.028 39.808 40.800 0.060 0.000 0.687 257 D HN 0.420 nan 8.370 nan 0.000 0.585 258 M N 0.710 120.416 119.600 0.176 0.000 2.202 258 M HA -0.036 4.442 4.480 -0.003 0.000 0.262 258 M C 2.134 178.660 176.300 0.377 0.000 1.063 258 M CA 2.208 57.707 55.300 0.333 0.000 1.097 258 M CB -1.179 31.600 32.600 0.299 0.000 1.382 258 M HN 0.459 nan 8.290 nan 0.000 0.413 259 G N -0.097 108.826 108.800 0.206 0.000 2.708 259 G HA2 -0.138 3.820 3.960 -0.003 0.000 0.210 259 G HA3 -0.138 3.820 3.960 -0.003 0.000 0.210 259 G C 0.350 175.288 174.900 0.063 0.000 1.141 259 G CA 0.264 45.454 45.100 0.150 0.000 0.788 259 G HN 0.514 nan 8.290 nan 0.000 0.531 260 N N -1.829 116.911 118.700 0.066 0.000 2.324 260 N HA 0.368 5.106 4.740 -0.003 0.000 0.285 260 N C 0.412 176.026 175.510 0.173 0.000 1.076 260 N CA -0.768 52.283 53.050 0.001 0.000 0.864 260 N CB 0.843 39.349 38.487 0.032 0.000 1.632 260 N HN -0.221 nan 8.380 nan 0.000 0.478 261 F N 1.620 121.597 119.950 0.045 0.000 2.202 261 F HA -0.141 4.382 4.527 -0.006 0.000 0.301 261 F C 1.990 177.914 175.800 0.207 0.000 1.082 261 F CA 0.935 59.036 58.000 0.170 0.000 1.313 261 F CB -1.150 37.841 39.000 -0.015 0.000 1.024 261 F HN 0.664 nan 8.300 nan 0.000 0.495 262 Y N 0.976 121.438 120.300 0.270 0.000 2.224 262 Y HA -0.174 4.374 4.550 -0.004 0.000 0.289 262 Y C 2.266 178.280 175.900 0.190 0.000 1.146 262 Y CA 1.444 59.651 58.100 0.179 0.000 1.182 262 Y CB -1.170 37.346 38.460 0.093 0.000 0.983 262 Y HN 0.025 nan 8.280 nan 0.000 0.524 263 S N 0.198 115.488 115.700 -0.683 0.000 2.483 263 S HA 0.274 4.742 4.470 -0.003 0.000 0.221 263 S C 2.203 176.712 174.600 -0.151 0.000 1.030 263 S CA 0.147 58.019 58.200 -0.547 0.000 0.925 263 S CB -0.740 61.972 63.200 -0.814 0.000 0.795 263 S HN 0.611 nan 8.310 nan 0.000 0.511 264 A N 2.304 125.110 122.820 -0.023 0.000 1.944 264 A HA -0.085 4.233 4.320 -0.003 0.000 0.222 264 A C 2.283 179.690 177.584 -0.295 0.000 1.237 264 A CA 2.029 54.099 52.037 0.055 0.000 0.668 264 A CB -1.911 17.318 19.000 0.382 0.000 0.830 264 A HN 0.776 nan 8.150 nan 0.000 0.471 265 G N -1.704 106.663 108.800 -0.721 0.000 2.708 265 G HA2 -0.075 3.883 3.960 -0.003 0.000 0.210 265 G HA3 -0.075 3.883 3.960 -0.003 0.000 0.210 265 G C 1.440 176.209 174.900 -0.218 0.000 1.141 265 G CA 0.569 45.182 45.100 -0.811 0.000 0.788 265 G HN 0.621 nan 8.290 nan 0.000 0.531 266 R N -0.450 120.044 120.500 -0.011 0.000 2.275 266 R HA 0.067 4.405 4.340 -0.003 0.000 0.199 266 R C -0.189 176.362 176.300 0.417 0.000 0.989 266 R CA 0.166 56.421 56.100 0.258 0.000 1.016 266 R CB 0.314 30.804 30.300 0.316 0.000 0.918 266 R HN 0.159 nan 8.270 nan 0.000 0.473 267 D N 0.316 120.896 120.400 0.300 0.000 2.381 267 D HA 0.040 4.678 4.640 -0.003 0.000 0.235 267 D C 0.640 177.211 176.300 0.452 0.000 1.068 267 D CA -0.470 53.729 54.000 0.332 0.000 0.832 267 D CB 1.426 42.361 40.800 0.225 0.000 1.101 267 D HN -0.179 nan 8.370 nan 0.000 0.515 268 I N 4.338 125.219 120.570 0.519 0.000 2.399 268 I HA -0.204 3.964 4.170 -0.003 0.000 0.254 268 I C 1.988 178.444 176.117 0.564 0.000 1.146 268 I CA 1.448 63.122 61.300 0.622 0.000 1.412 268 I CB -0.179 38.079 38.000 0.431 0.000 1.076 268 I HN 0.539 nan 8.210 nan 0.000 0.432 269 A N -0.227 122.825 122.820 0.387 0.000 2.024 269 A HA -0.275 4.043 4.320 -0.003 0.000 0.220 269 A C 2.266 180.107 177.584 0.428 0.000 1.164 269 A CA 1.691 53.937 52.037 0.347 0.000 0.643 269 A CB -1.302 17.827 19.000 0.215 0.000 0.806 269 A HN 0.574 nan 8.150 nan 0.000 0.451 270 F N -0.377 119.680 119.950 0.179 0.000 2.126 270 F HA -0.224 4.301 4.527 -0.003 0.000 0.299 270 F C 1.944 177.654 175.800 -0.150 0.000 1.096 270 F CA 1.858 59.833 58.000 -0.041 0.000 1.255 270 F CB -0.327 38.464 39.000 -0.348 0.000 0.997 270 F HN 0.327 nan 8.300 nan 0.000 0.479 271 Y N -0.970 119.491 120.300 0.268 0.000 2.286 271 Y HA -0.120 4.428 4.550 -0.002 0.000 0.293 271 Y C 2.720 178.746 175.900 0.209 0.000 1.124 271 Y CA 1.194 59.364 58.100 0.117 0.000 1.178 271 Y CB -1.239 37.279 38.460 0.097 0.000 1.010 271 Y HN 0.118 nan 8.280 nan 0.000 0.536 272 C N -0.920 118.661 119.300 0.467 0.000 2.446 272 C HA -0.184 4.275 4.460 -0.003 0.000 0.277 272 C C 2.683 177.971 174.990 0.496 0.000 1.275 272 C CA 1.424 60.725 59.018 0.473 0.000 1.727 272 C CB -1.271 26.767 27.740 0.498 0.000 2.010 272 C HN 0.630 nan 8.230 nan 0.000 0.486 273 H N -0.523 118.784 119.070 0.395 0.000 2.326 273 H HA -0.158 4.395 4.556 -0.004 0.000 0.301 273 H C 2.163 177.522 175.328 0.051 0.000 1.081 273 H CA 1.478 57.698 56.048 0.288 0.000 1.334 273 H CB -0.367 29.484 29.762 0.148 0.000 1.385 273 H HN 0.550 nan 8.280 nan 0.000 0.504 274 H N -0.318 118.591 119.070 -0.269 0.000 2.491 274 H HA -0.083 4.471 4.556 -0.004 0.000 0.290 274 H C 2.428 177.680 175.328 -0.125 0.000 1.050 274 H CA 1.087 56.898 56.048 -0.396 0.000 1.309 274 H CB 0.196 29.566 29.762 -0.653 0.000 1.392 274 H HN 0.333 nan 8.280 nan 0.000 0.554 275 S N 0.038 115.802 115.700 0.106 0.000 2.428 275 S HA -0.100 4.368 4.470 -0.003 0.000 0.230 275 S C 1.900 176.555 174.600 0.093 0.000 1.014 275 S CA 0.745 59.068 58.200 0.206 0.000 0.957 275 S CB -0.061 63.321 63.200 0.302 0.000 0.784 275 S HN 0.514 nan 8.310 nan 0.000 0.499 276 N N 0.216 118.882 118.700 -0.056 0.000 2.333 276 N HA -0.048 4.690 4.740 -0.003 0.000 0.178 276 N C 1.662 176.963 175.510 -0.349 0.000 1.018 276 N CA 1.024 53.838 53.050 -0.392 0.000 0.882 276 N CB 0.042 38.106 38.487 -0.705 0.000 0.984 276 N HN 0.260 nan 8.380 nan 0.000 0.434 277 V N 1.425 121.250 119.914 -0.149 0.000 2.261 277 V HA -0.232 3.887 4.120 -0.003 0.000 0.246 277 V C 2.039 178.245 176.094 0.187 0.000 1.047 277 V CA 2.162 64.477 62.300 0.025 0.000 1.015 277 V CB -0.719 30.942 31.823 -0.271 0.000 0.642 277 V HN 0.353 nan 8.190 nan 0.000 0.446 278 D N -0.183 120.306 120.400 0.149 0.000 2.133 278 D HA -0.267 4.371 4.640 -0.003 0.000 0.195 278 D C 2.330 178.706 176.300 0.128 0.000 0.997 278 D CA 1.798 55.987 54.000 0.315 0.000 0.840 278 D CB -0.205 40.798 40.800 0.339 0.000 0.947 278 D HN 0.284 nan 8.370 nan 0.000 0.452 279 R N -0.750 119.535 120.500 -0.359 0.000 2.105 279 R HA -0.157 4.181 4.340 -0.003 0.000 0.239 279 R C 2.117 178.251 176.300 -0.278 0.000 1.135 279 R CA 1.336 56.927 56.100 -0.848 0.000 0.967 279 R CB -0.097 29.321 30.300 -1.470 0.000 0.861 279 R HN 0.221 nan 8.270 nan 0.000 0.442 280 M N -0.451 119.114 119.600 -0.057 0.000 2.108 280 M HA -0.236 4.242 4.480 -0.003 0.000 0.261 280 M C 1.905 178.396 176.300 0.318 0.000 1.066 280 M CA 1.265 56.663 55.300 0.163 0.000 1.107 280 M CB -1.383 31.383 32.600 0.277 0.000 1.356 280 M HN 0.355 nan 8.290 nan 0.000 0.406 281 W N 1.917 123.259 121.300 0.070 0.000 2.315 281 W HA -0.194 4.467 4.660 0.001 0.000 0.323 281 W C 2.322 178.855 176.519 0.024 0.000 1.233 281 W CA 2.304 59.611 57.345 -0.064 0.000 1.267 281 W CB -1.298 28.003 29.460 -0.264 0.000 1.160 281 W HN 0.222 nan 8.180 nan 0.000 0.474 282 T N 1.176 115.766 114.554 0.060 0.000 2.737 282 T HA -0.241 4.107 4.350 -0.003 0.000 0.269 282 T C 1.963 176.641 174.700 -0.036 0.000 1.040 282 T CA 2.111 64.154 62.100 -0.096 0.000 1.142 282 T CB -0.374 68.447 68.868 -0.078 0.000 0.861 282 T HN 0.152 nan 8.240 nan 0.000 0.456 283 I N -0.965 119.622 120.570 0.028 0.000 2.333 283 I HA -0.073 4.095 4.170 -0.003 0.000 0.246 283 I C 2.305 178.474 176.117 0.087 0.000 1.106 283 I CA 0.963 62.298 61.300 0.058 0.000 1.411 283 I CB -0.227 37.855 38.000 0.137 0.000 1.082 283 I HN 0.372 nan 8.210 nan 0.000 0.420 284 W N 2.050 123.266 121.300 -0.140 0.000 2.338 284 W HA -0.262 4.393 4.660 -0.009 0.000 0.304 284 W C 2.423 178.785 176.519 -0.263 0.000 1.212 284 W CA 1.503 58.655 57.345 -0.321 0.000 1.264 284 W CB -0.185 28.738 29.460 -0.895 0.000 1.142 284 W HN 0.110 nan 8.180 nan 0.000 0.512 285 Q N -0.378 119.422 119.800 0.001 0.000 2.291 285 Q HA -0.244 4.095 4.340 -0.003 0.000 0.206 285 Q C 2.006 177.844 176.000 -0.270 0.000 0.976 285 Q CA 1.652 57.336 55.803 -0.199 0.000 0.875 285 Q CB -0.281 28.404 28.738 -0.089 0.000 0.927 285 Q HN 0.549 nan 8.270 nan 0.000 0.450 286 Q N -0.367 119.315 119.800 -0.196 0.000 2.384 286 Q HA 0.095 4.433 4.340 -0.003 0.000 0.207 286 Q C 1.711 177.599 176.000 -0.187 0.000 0.904 286 Q CA 0.082 55.783 55.803 -0.170 0.000 0.933 286 Q CB 0.414 29.083 28.738 -0.115 0.000 1.077 286 Q HN 0.348 nan 8.270 nan 0.000 0.522 287 L N 0.828 121.911 121.223 -0.232 0.000 2.376 287 L HA 0.006 4.344 4.340 -0.003 0.000 0.219 287 L C 1.298 178.014 176.870 -0.256 0.000 1.133 287 L CA -0.302 54.412 54.840 -0.210 0.000 0.816 287 L CB -0.558 41.385 42.059 -0.194 0.000 0.933 287 L HN 0.134 nan 8.230 nan 0.000 0.449 295 D N 1.066 121.637 120.400 0.286 0.000 2.358 295 D HA 0.097 4.735 4.640 -0.003 0.000 0.244 295 D C 0.003 176.408 176.300 0.174 0.000 1.163 295 D CA 0.297 54.520 54.000 0.371 0.000 0.945 295 D CB 0.519 41.689 40.800 0.617 0.000 1.152 295 D HN -0.157 nan 8.370 nan 0.000 0.451 296 Y N 0.136 120.378 120.300 -0.098 0.000 2.550 296 Y HA -0.022 4.521 4.550 -0.012 0.000 0.343 296 Y C 2.007 178.008 175.900 0.169 0.000 1.245 296 Y CA 0.459 58.489 58.100 -0.117 0.000 1.462 296 Y CB 0.546 38.654 38.460 -0.587 0.000 1.340 296 Y HN 0.290 nan 8.280 nan 0.000 0.604 297 T N -3.120 111.652 114.554 0.363 0.000 3.084 297 T HA 0.203 4.551 4.350 -0.003 0.000 0.270 297 T C -0.332 174.535 174.700 0.279 0.000 1.008 297 T CA -0.469 61.811 62.100 0.300 0.000 0.900 297 T CB -0.398 68.591 68.868 0.201 0.000 1.084 297 T HN 0.438 nan 8.240 nan 0.000 0.538 298 D N 2.327 122.916 120.400 0.316 0.000 2.493 298 D HA 0.207 4.845 4.640 -0.003 0.000 0.240 298 D C 0.966 177.397 176.300 0.218 0.000 1.142 298 D CA 0.280 54.441 54.000 0.268 0.000 0.872 298 D CB 1.067 42.063 40.800 0.327 0.000 1.173 298 D HN 0.115 nan 8.370 nan 0.000 0.467 299 S N 1.642 117.442 115.700 0.167 0.000 2.423 299 S HA -0.144 4.324 4.470 -0.003 0.000 0.231 299 S C 1.230 175.886 174.600 0.093 0.000 1.014 299 S CA 0.614 58.882 58.200 0.115 0.000 0.965 299 S CB 0.014 63.270 63.200 0.092 0.000 0.785 299 S HN 0.504 nan 8.310 nan 0.000 0.495 300 D N 0.114 120.602 120.400 0.146 0.000 2.178 300 D HA -0.061 4.577 4.640 -0.003 0.000 0.202 300 D C 1.314 177.664 176.300 0.083 0.000 0.974 300 D CA 0.604 54.700 54.000 0.161 0.000 0.841 300 D CB -0.141 40.824 40.800 0.276 0.000 0.953 300 D HN 0.514 nan 8.370 nan 0.000 0.478 301 W N 1.314 122.383 121.300 -0.385 0.000 2.413 301 W HA -0.000 4.666 4.660 0.010 0.000 0.315 301 W C 1.952 178.219 176.519 -0.420 0.000 1.186 301 W CA 0.875 57.657 57.345 -0.937 0.000 1.326 301 W CB -0.651 27.873 29.460 -1.560 0.000 1.153 301 W HN -0.131 nan 8.180 nan 0.000 0.489 302 L N 1.266 122.394 121.223 -0.158 0.000 2.187 302 L HA -0.246 4.092 4.340 -0.003 0.000 0.213 302 L C 1.466 178.224 176.870 -0.187 0.000 1.100 302 L CA 1.315 56.019 54.840 -0.227 0.000 0.765 302 L CB -0.909 41.146 42.059 -0.007 0.000 0.904 302 L HN 0.077 nan 8.230 nan 0.000 0.437 303 N N -0.120 118.504 118.700 -0.127 0.000 2.280 303 N HA 0.150 4.888 4.740 -0.003 0.000 0.192 303 N C 0.547 175.965 175.510 -0.154 0.000 1.109 303 N CA 0.237 53.226 53.050 -0.103 0.000 0.855 303 N CB 0.165 38.627 38.487 -0.042 0.000 0.974 303 N HN 0.141 nan 8.380 nan 0.000 0.482 304 A N 0.427 123.113 122.820 -0.223 0.000 2.498 304 A HA 0.329 4.647 4.320 -0.003 0.000 0.239 304 A C 0.651 177.965 177.584 -0.450 0.000 1.068 304 A CA 0.412 52.282 52.037 -0.279 0.000 0.766 304 A CB 0.149 18.989 19.000 -0.267 0.000 1.003 304 A HN 0.102 nan 8.150 nan 0.000 0.497 305 T N 1.089 115.359 114.554 -0.473 0.000 2.907 305 T HA 0.751 5.099 4.350 -0.003 0.000 0.292 305 T C -1.033 173.321 174.700 -0.576 0.000 1.043 305 T CA -0.421 61.385 62.100 -0.490 0.000 1.003 305 T CB 0.278 69.010 68.868 -0.226 0.000 1.084 305 T HN 0.440 nan 8.240 nan 0.000 0.483 306 F N 1.535 121.451 119.950 -0.058 0.000 2.640 306 F HA 0.717 5.241 4.527 -0.005 0.000 0.324 306 F C -0.591 175.114 175.800 -0.159 0.000 1.077 306 F CA -1.205 56.748 58.000 -0.079 0.000 0.965 306 F CB 1.738 40.676 39.000 -0.103 0.000 1.351 306 F HN 0.432 nan 8.300 nan 0.000 0.487 307 L N 1.766 122.981 121.223 -0.014 0.000 2.349 307 L HA 0.693 5.031 4.340 -0.003 0.000 0.278 307 L C -1.835 174.834 176.870 -0.336 0.000 0.996 307 L CA -0.196 54.557 54.840 -0.144 0.000 0.825 307 L CB 0.939 42.898 42.059 -0.167 0.000 1.243 307 L HN 0.538 nan 8.230 nan 0.000 0.412 308 F N 2.646 122.493 119.950 -0.172 0.000 2.620 308 F HA 0.487 5.011 4.527 -0.004 0.000 0.320 308 F C -0.921 174.618 175.800 -0.435 0.000 1.069 308 F CA -0.533 57.342 58.000 -0.209 0.000 0.953 308 F CB 1.647 40.512 39.000 -0.225 0.000 1.322 308 F HN 0.198 nan 8.300 nan 0.000 0.479 309 Y N 1.263 121.514 120.300 -0.081 0.000 2.342 309 Y HA 0.290 4.838 4.550 -0.003 0.000 0.334 309 Y C 0.184 175.844 175.900 -0.400 0.000 1.067 309 Y CA -0.871 57.131 58.100 -0.164 0.000 1.128 309 Y CB 0.852 39.298 38.460 -0.023 0.000 1.200 309 Y HN 0.535 nan 8.280 nan 0.000 0.464 310 D N 0.465 120.711 120.400 -0.258 0.000 2.478 310 D HA 0.062 4.700 4.640 -0.003 0.000 0.269 310 D C 0.576 176.912 176.300 0.060 0.000 1.232 310 D CA -0.396 53.450 54.000 -0.257 0.000 1.059 310 D CB 0.515 41.299 40.800 -0.026 0.000 1.104 310 D HN 0.499 nan 8.370 nan 0.000 0.566 311 E N -0.667 119.630 120.200 0.162 0.000 2.209 311 E HA -0.184 4.164 4.350 -0.003 0.000 0.196 311 E C 0.788 177.436 176.600 0.080 0.000 0.993 311 E CA 1.394 57.859 56.400 0.109 0.000 0.819 311 E CB -0.714 29.047 29.700 0.102 0.000 0.745 311 E HN 0.498 nan 8.360 nan 0.000 0.477 312 N N -0.285 118.476 118.700 0.101 0.000 2.322 312 N HA 0.199 4.937 4.740 -0.003 0.000 0.194 312 N C 0.529 176.089 175.510 0.082 0.000 1.126 312 N CA 0.489 53.590 53.050 0.085 0.000 0.845 312 N CB 0.966 39.514 38.487 0.102 0.000 0.976 312 N HN 0.263 nan 8.380 nan 0.000 0.475 313 G N 0.702 109.555 108.800 0.090 0.000 2.160 313 G HA2 -0.337 3.621 3.960 -0.003 0.000 0.251 313 G HA3 -0.337 3.621 3.960 -0.003 0.000 0.251 313 G C -0.033 174.999 174.900 0.220 0.000 1.008 313 G CA 0.155 45.314 45.100 0.099 0.000 0.724 313 G HN 0.422 nan 8.290 nan 0.000 0.514 314 Q N 0.329 120.254 119.800 0.209 0.000 2.241 314 Q HA 0.748 5.086 4.340 -0.003 0.000 0.254 314 Q C 0.270 176.344 176.000 0.123 0.000 0.917 314 Q CA 0.210 56.120 55.803 0.179 0.000 0.919 314 Q CB 1.281 30.091 28.738 0.122 0.000 1.237 314 Q HN 1.113 nan 8.270 nan 0.000 0.434 315 A N 3.497 126.302 122.820 -0.025 0.000 2.366 315 A HA 0.601 4.919 4.320 -0.003 0.000 0.272 315 A C -0.899 176.556 177.584 -0.214 0.000 1.135 315 A CA -0.428 51.349 52.037 -0.432 0.000 0.804 315 A CB 0.622 19.316 19.000 -0.511 0.000 1.064 315 A HN 0.578 nan 8.150 nan 0.000 0.499 316 V N 3.059 122.826 119.914 -0.246 0.000 2.789 316 V HA 0.404 4.522 4.120 -0.003 0.000 0.311 316 V C -0.133 175.898 176.094 -0.104 0.000 1.073 316 V CA -0.787 61.447 62.300 -0.110 0.000 0.921 316 V CB 2.177 33.947 31.823 -0.088 0.000 1.009 316 V HN 0.962 nan 8.190 nan 0.000 0.426 317 K N 3.406 123.782 120.400 -0.039 0.000 2.213 317 K HA 0.752 5.070 4.320 -0.003 0.000 0.270 317 K C -1.564 174.996 176.600 -0.066 0.000 1.002 317 K CA -0.331 55.920 56.287 -0.060 0.000 0.868 317 K CB 1.782 34.251 32.500 -0.052 0.000 1.093 317 K HN 0.460 nan 8.250 nan 0.000 0.454 318 V N 5.103 124.916 119.914 -0.169 0.000 2.735 318 V HA 0.472 4.590 4.120 -0.003 0.000 0.310 318 V C -0.874 175.037 176.094 -0.304 0.000 1.061 318 V CA -0.866 61.190 62.300 -0.408 0.000 0.913 318 V CB 1.955 33.181 31.823 -0.995 0.000 1.005 318 V HN 0.882 nan 8.190 nan 0.000 0.428 319 R N 4.755 125.178 120.500 -0.128 0.000 2.532 319 R HA 0.588 4.926 4.340 -0.003 0.000 0.295 319 R C 0.449 176.870 176.300 0.201 0.000 0.968 319 R CA -0.731 55.347 56.100 -0.037 0.000 0.916 319 R CB 1.451 31.733 30.300 -0.031 0.000 1.124 319 R HN 0.593 nan 8.270 nan 0.000 0.463 320 I N 2.152 122.727 120.570 0.009 0.000 2.315 320 I HA -0.227 3.941 4.170 -0.003 0.000 0.251 320 I C 2.218 178.276 176.117 -0.099 0.000 1.125 320 I CA 1.967 63.265 61.300 -0.003 0.000 1.392 320 I CB -0.404 37.295 38.000 -0.502 0.000 1.065 320 I HN 1.055 nan 8.210 nan 0.000 0.424 321 G N -0.030 108.699 108.800 -0.120 0.000 2.470 321 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.220 321 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.220 321 G C 1.123 176.027 174.900 0.007 0.000 1.121 321 G CA 0.714 45.764 45.100 -0.084 0.000 0.766 321 G HN 0.319 nan 8.290 nan 0.000 0.553 322 D N -0.105 120.373 120.400 0.130 0.000 2.340 322 D HA 0.018 4.656 4.640 -0.003 0.000 0.220 322 D C 2.371 178.625 176.300 -0.077 0.000 1.039 322 D CA 0.821 54.903 54.000 0.136 0.000 0.866 322 D CB 0.316 41.342 40.800 0.376 0.000 0.913 322 D HN 0.466 nan 8.370 nan 0.000 0.523 323 S N -0.582 115.017 115.700 -0.167 0.000 2.557 323 S HA 0.075 4.543 4.470 -0.003 0.000 0.223 323 S C 1.600 175.994 174.600 -0.344 0.000 0.969 323 S CA -0.258 57.656 58.200 -0.477 0.000 0.927 323 S CB 0.127 62.904 63.200 -0.704 0.000 0.806 323 S HN -0.047 nan 8.310 nan 0.000 0.489 324 L N 1.782 122.862 121.223 -0.237 0.000 2.201 324 L HA 0.257 4.595 4.340 -0.003 0.000 0.212 324 L C 0.594 177.208 176.870 -0.428 0.000 1.105 324 L CA 1.287 55.947 54.840 -0.301 0.000 0.775 324 L CB -0.417 41.600 42.059 -0.072 0.000 0.913 324 L HN 0.325 nan 8.230 nan 0.000 0.440 325 D N -1.445 118.749 120.400 -0.344 0.000 2.461 325 D HA 0.093 4.731 4.640 -0.003 0.000 0.240 325 D C 0.989 177.052 176.300 -0.396 0.000 1.094 325 D CA -0.229 53.571 54.000 -0.333 0.000 0.868 325 D CB 0.590 41.255 40.800 -0.225 0.000 1.062 325 D HN 0.199 nan 8.370 nan 0.000 0.530 326 N N 2.661 121.066 118.700 -0.492 0.000 2.205 326 N HA -0.255 4.483 4.740 -0.003 0.000 0.186 326 N C 1.224 176.318 175.510 -0.693 0.000 1.015 326 N CA 1.115 53.717 53.050 -0.747 0.000 0.862 326 N CB -0.001 37.938 38.487 -0.914 0.000 0.986 326 N HN 0.332 nan 8.380 nan 0.000 0.429 327 Q N 0.562 120.104 119.800 -0.430 0.000 2.084 327 Q HA -0.078 4.260 4.340 -0.003 0.000 0.202 327 Q C 1.635 177.507 176.000 -0.214 0.000 0.978 327 Q CA 1.297 56.928 55.803 -0.286 0.000 0.844 327 Q CB -0.171 28.449 28.738 -0.197 0.000 0.898 327 Q HN 0.628 nan 8.270 nan 0.000 0.426 328 K N 0.040 120.315 120.400 -0.208 0.000 2.283 328 K HA 0.016 4.334 4.320 -0.003 0.000 0.202 328 K C 1.910 178.440 176.600 -0.117 0.000 1.048 328 K CA 0.666 56.869 56.287 -0.140 0.000 0.948 328 K CB 0.019 32.441 32.500 -0.131 0.000 0.742 328 K HN 0.229 nan 8.250 nan 0.000 0.458 329 M N -0.632 118.855 119.600 -0.188 0.000 2.558 329 M HA 0.048 4.526 4.480 -0.003 0.000 0.255 329 M C 0.790 177.181 176.300 0.151 0.000 1.113 329 M CA 0.749 56.012 55.300 -0.061 0.000 1.097 329 M CB 0.577 33.059 32.600 -0.196 0.000 1.426 329 M HN 0.396 nan 8.290 nan 0.000 0.488 330 G N 1.037 109.837 108.800 -0.000 0.000 2.131 330 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.201 330 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.201 330 G C -0.434 174.533 174.900 0.111 0.000 1.000 330 G CA 0.059 45.199 45.100 0.068 0.000 0.680 330 G HN 0.604 nan 8.290 nan 0.000 0.514 331 Y N -1.476 118.773 120.300 -0.084 0.000 2.670 331 Y HA 0.808 5.356 4.550 -0.004 0.000 0.334 331 Y C -0.584 175.206 175.900 -0.184 0.000 1.185 331 Y CA -1.060 56.948 58.100 -0.153 0.000 1.053 331 Y CB 0.951 39.289 38.460 -0.203 0.000 1.298 331 Y HN 0.544 nan 8.280 nan 0.000 0.459 332 K N -0.140 120.238 120.400 -0.036 0.000 2.571 332 K HA 0.611 4.929 4.320 -0.003 0.000 0.289 332 K C -2.389 174.107 176.600 -0.174 0.000 1.028 332 K CA -1.029 55.197 56.287 -0.102 0.000 0.895 332 K CB 1.782 34.243 32.500 -0.065 0.000 1.534 332 K HN 0.680 nan 8.250 nan 0.000 0.421 333 Y N 0.491 120.812 120.300 0.034 0.000 2.387 333 Y HA 0.552 5.101 4.550 -0.002 0.000 0.336 333 Y C 0.329 176.274 175.900 0.074 0.000 1.067 333 Y CA -0.569 57.549 58.100 0.029 0.000 1.114 333 Y CB 2.184 40.544 38.460 -0.168 0.000 1.208 333 Y HN 0.803 nan 8.280 nan 0.000 0.458 334 A N 3.387 126.400 122.820 0.320 0.000 2.483 334 A HA 0.189 4.507 4.320 -0.003 0.000 0.238 334 A C -0.059 177.666 177.584 0.235 0.000 1.070 334 A CA -0.526 51.645 52.037 0.223 0.000 0.770 334 A CB 0.032 19.148 19.000 0.193 0.000 1.008 334 A HN 0.790 nan 8.150 nan 0.000 0.497 335 K N 0.757 121.238 120.400 0.135 0.000 2.368 335 K HA 0.373 4.692 4.320 -0.003 0.000 0.282 335 K C -0.001 176.676 176.600 0.129 0.000 1.035 335 K CA 0.415 56.767 56.287 0.108 0.000 0.973 335 K CB 0.709 33.241 32.500 0.053 0.000 0.957 335 K HN 0.737 nan 8.250 nan 0.000 0.474 336 T N 3.033 117.672 114.554 0.142 0.000 2.868 336 T HA 0.447 4.795 4.350 -0.003 0.000 0.306 336 T C -2.700 172.059 174.700 0.098 0.000 1.224 336 T CA -1.761 60.434 62.100 0.158 0.000 1.012 336 T CB 1.312 70.358 68.868 0.298 0.000 1.221 336 T HN 0.235 nan 8.240 nan 0.000 0.499 337 P HA 0.367 nan 4.420 nan 0.000 0.271 337 P C -0.982 176.305 177.300 -0.021 0.000 1.218 337 P CA -0.636 62.472 63.100 0.014 0.000 0.780 337 P CB 0.351 32.063 31.700 0.022 0.000 0.901 338 L N 4.740 125.864 121.223 -0.166 0.000 2.494 338 L HA 0.246 4.584 4.340 -0.003 0.000 0.251 338 L C -1.669 174.912 176.870 -0.481 0.000 1.119 338 L CA -1.693 52.877 54.840 -0.450 0.000 1.026 338 L CB 0.377 42.029 42.059 -0.678 0.000 1.370 338 L HN 0.292 nan 8.230 nan 0.000 0.426 339 P HA -0.121 nan 4.420 nan 0.000 0.223 339 P C 1.429 178.709 177.300 -0.033 0.000 1.151 339 P CA 0.981 64.035 63.100 -0.077 0.000 0.787 339 P CB 0.049 31.779 31.700 0.050 0.000 0.788 340 W N -1.511 119.834 121.300 0.075 0.000 2.770 340 W HA 0.212 4.871 4.660 -0.002 0.000 0.256 340 W C 0.401 177.017 176.519 0.162 0.000 1.291 340 W CA -0.236 57.173 57.345 0.106 0.000 1.396 340 W CB -1.194 28.354 29.460 0.146 0.000 1.114 340 W HN -0.097 nan 8.180 nan 0.000 0.637 341 L N 0.000 120.940 121.223 -0.472 0.000 2.949 341 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 341 L CA 0.000 54.661 54.840 -0.298 0.000 0.813 341 L CB 0.000 41.648 42.059 -0.685 0.000 0.961 341 L HN 0.000 nan 8.230 nan 0.000 0.502