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 1g0r_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKRKGIILAG GSGTRLHPAT LAISKQLLPV YDKPMIYYPL STLMLAGIRE DATA SEQUENCE ILIISTPQDT PRFQQLLGDG SNWGLDLQYA VQPSPDGLAQ AFLIGESFIG DATA SEQUENCE NDLSALVLGD NLYYGHDFHE LLGSASQRQT GASVFAYHVL DPERYGVVEF DATA SEQUENCE DQGGKAISLE EKPLEPKSNY AVTGLYFYDQ QVVDIARDLK PSPRGELEIT DATA SEQUENCE DVNRAYLERG QLSVEIMGRG YAWLDTGTHD SLLEAGQFIA TLENRQGLKV DATA SEQUENCE ACPEEIAYRQ KWIDAAQLEK LAAPLAKNGY GQYLKRLLTE TVY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 K N 2.737 123.138 120.400 0.001 0.000 2.382 2 K HA 0.333 4.653 4.320 0.000 0.000 0.275 2 K C -0.737 175.868 176.600 0.009 0.000 1.009 2 K CA 0.075 56.360 56.287 -0.003 0.000 0.970 2 K CB 0.900 33.382 32.500 -0.031 0.000 0.934 2 K HN 0.693 nan 8.250 nan 0.000 0.479 3 R N 3.581 124.098 120.500 0.027 0.000 2.437 3 R HA 0.226 4.566 4.340 0.000 0.000 0.310 3 R C -0.867 175.454 176.300 0.035 0.000 0.955 3 R CA -0.631 55.500 56.100 0.053 0.000 0.851 3 R CB 1.076 31.439 30.300 0.107 0.000 1.161 3 R HN 0.559 nan 8.270 nan 0.000 0.446 4 K N 1.506 121.922 120.400 0.025 0.000 2.118 4 K HA 0.464 4.784 4.320 0.000 0.000 0.254 4 K C -0.137 176.566 176.600 0.172 0.000 0.961 4 K CA -0.759 55.553 56.287 0.042 0.000 0.876 4 K CB 2.008 34.392 32.500 -0.193 0.000 1.077 4 K HN 0.693 nan 8.250 nan 0.000 0.440 5 G N 1.437 110.386 108.800 0.248 0.000 2.473 5 G HA2 0.714 4.674 3.960 0.000 0.000 0.321 5 G HA3 0.714 4.674 3.960 0.000 0.000 0.321 5 G C -0.820 174.165 174.900 0.141 0.000 1.200 5 G CA -0.680 44.518 45.100 0.164 0.000 0.963 5 G HN 0.458 nan 8.290 nan 0.000 0.483 6 I N 0.535 121.116 120.570 0.020 0.000 2.619 6 I HA 0.384 4.554 4.170 0.000 0.000 0.292 6 I C -0.810 175.260 176.117 -0.079 0.000 1.100 6 I CA -0.700 60.532 61.300 -0.113 0.000 1.043 6 I CB 2.558 40.456 38.000 -0.168 0.000 1.239 6 I HN 0.189 nan 8.210 nan 0.000 0.420 7 I N 5.991 126.491 120.570 -0.118 0.000 2.378 7 I HA 0.274 4.444 4.170 0.000 0.000 0.291 7 I C -0.733 175.323 176.117 -0.102 0.000 0.992 7 I CA -0.783 60.482 61.300 -0.058 0.000 1.154 7 I CB 2.036 40.014 38.000 -0.037 0.000 1.315 7 I HN 0.300 nan 8.210 nan 0.000 0.448 8 L N 7.340 128.536 121.223 -0.044 0.000 2.270 8 L HA 0.544 4.884 4.340 0.000 0.000 0.286 8 L C 0.390 177.244 176.870 -0.028 0.000 1.059 8 L CA 0.224 55.029 54.840 -0.058 0.000 0.839 8 L CB 0.806 42.847 42.059 -0.031 0.000 1.221 8 L HN 0.698 nan 8.230 nan 0.000 0.431 9 A N 4.129 126.892 122.820 -0.096 0.000 3.041 9 A HA 0.715 5.035 4.320 0.000 0.000 0.307 9 A C 0.611 178.173 177.584 -0.036 0.000 1.116 9 A CA 0.118 52.117 52.037 -0.063 0.000 1.001 9 A CB -0.467 18.436 19.000 -0.163 0.000 1.112 9 A HN 0.769 nan 8.150 nan 0.000 0.556 10 G N -0.347 108.446 108.800 -0.011 0.000 3.075 10 G HA2 0.712 4.673 3.960 0.000 0.000 0.156 10 G HA3 0.712 4.673 3.960 0.000 0.000 0.156 10 G C 0.592 175.518 174.900 0.043 0.000 1.403 10 G CA -0.166 44.944 45.100 0.017 0.000 1.033 10 G HN 1.786 nan 8.290 nan 0.000 0.589 11 G N -1.729 107.090 108.800 0.031 0.000 2.612 11 G HA2 0.390 4.350 3.960 0.000 0.000 0.686 11 G HA3 0.390 4.350 3.960 0.000 0.000 0.686 11 G C -0.014 174.897 174.900 0.019 0.000 1.274 11 G CA 0.304 45.417 45.100 0.022 0.000 0.849 11 G HN 1.831 nan 8.290 nan 0.000 0.595 12 S N -0.457 115.238 115.700 -0.008 0.000 2.601 12 S HA 0.655 5.126 4.470 0.000 0.000 0.271 12 S C 1.498 176.045 174.600 -0.088 0.000 1.305 12 S CA 0.647 58.827 58.200 -0.034 0.000 1.022 12 S CB 1.751 64.917 63.200 -0.058 0.000 0.940 12 S HN 2.191 nan 8.310 nan 0.000 0.525 13 G N 0.483 109.194 108.800 -0.149 0.000 2.595 13 G HA2 0.037 3.997 3.960 0.000 0.000 0.213 13 G HA3 0.037 3.997 3.960 0.000 0.000 0.213 13 G C 1.139 175.550 174.900 -0.814 0.000 1.141 13 G CA 0.470 45.384 45.100 -0.311 0.000 0.806 13 G HN 0.753 nan 8.290 nan 0.000 0.530 14 T N 1.018 115.074 114.554 -0.830 0.000 2.656 14 T HA -0.384 3.967 4.350 0.000 0.000 0.262 14 T C 2.197 176.656 174.700 -0.402 0.000 1.070 14 T CA 1.930 63.647 62.100 -0.638 0.000 1.160 14 T CB -0.272 68.540 68.868 -0.092 0.000 0.855 14 T HN 0.448 nan 8.240 nan 0.000 0.456 15 R N 0.795 121.124 120.500 -0.285 0.000 2.127 15 R HA -0.049 4.291 4.340 0.000 0.000 0.228 15 R C 2.240 178.407 176.300 -0.222 0.000 1.125 15 R CA 1.702 57.681 56.100 -0.202 0.000 0.904 15 R CB -0.597 29.587 30.300 -0.194 0.000 0.831 15 R HN 0.393 nan 8.270 nan 0.000 0.431 16 L N 1.128 122.183 121.223 -0.280 0.000 2.675 16 L HA -0.009 4.332 4.340 0.000 0.000 0.238 16 L C 0.353 177.308 176.870 0.142 0.000 1.155 16 L CA -0.073 54.635 54.840 -0.220 0.000 0.881 16 L CB -0.765 41.204 42.059 -0.150 0.000 1.008 16 L HN 0.389 nan 8.230 nan 0.000 0.443 17 H N 0.346 119.457 119.070 0.069 0.000 2.998 17 H HA -0.052 4.504 4.556 0.000 0.000 0.353 17 H C -1.260 174.153 175.328 0.141 0.000 1.099 17 H CA -1.237 54.866 56.048 0.092 0.000 1.393 17 H CB 0.391 30.183 29.762 0.050 0.000 1.343 17 H HN -0.030 nan 8.280 nan 0.000 0.609 18 P HA -0.015 nan 4.420 nan 0.000 0.245 18 P C 0.984 178.370 177.300 0.143 0.000 1.212 18 P CA 0.732 63.901 63.100 0.115 0.000 0.774 18 P CB 0.107 31.818 31.700 0.018 0.000 0.999 19 A N 0.625 123.556 122.820 0.184 0.000 1.940 19 A HA -0.225 4.095 4.320 0.000 0.000 0.221 19 A C 1.914 179.590 177.584 0.153 0.000 1.190 19 A CA 2.610 54.733 52.037 0.145 0.000 0.647 19 A CB -1.913 17.206 19.000 0.199 0.000 0.821 19 A HN 0.366 nan 8.150 nan 0.000 0.457 20 T N -2.224 112.472 114.554 0.238 0.000 3.278 20 T HA 0.470 4.820 4.350 0.000 0.000 0.251 20 T C 1.212 176.049 174.700 0.229 0.000 1.039 20 T CA 0.097 62.320 62.100 0.205 0.000 0.935 20 T CB -0.114 68.842 68.868 0.147 0.000 1.034 20 T HN 0.300 nan 8.240 nan 0.000 0.575 21 L N 0.080 121.392 121.223 0.148 0.000 2.109 21 L HA 0.101 4.441 4.340 0.000 0.000 0.207 21 L C 2.949 179.839 176.870 0.034 0.000 1.086 21 L CA 1.373 56.234 54.840 0.035 0.000 0.760 21 L CB -0.423 41.594 42.059 -0.070 0.000 0.910 21 L HN 0.473 nan 8.230 nan 0.000 0.437 22 A N -0.558 122.280 122.820 0.030 0.000 1.956 22 A HA 0.232 4.552 4.320 0.000 0.000 0.212 22 A C 1.076 178.667 177.584 0.012 0.000 1.188 22 A CA 0.424 52.468 52.037 0.012 0.000 0.675 22 A CB 0.134 19.134 19.000 0.000 0.000 0.845 22 A HN 0.246 nan 8.150 nan 0.000 0.455 23 I N -0.164 120.419 120.570 0.021 0.000 2.447 23 I HA 0.233 4.403 4.170 0.000 0.000 0.287 23 I C -0.064 176.074 176.117 0.034 0.000 1.023 23 I CA -0.575 60.728 61.300 0.006 0.000 1.083 23 I CB 1.980 39.973 38.000 -0.012 0.000 1.245 23 I HN -0.009 nan 8.210 nan 0.000 0.434 24 S N 4.346 120.068 115.700 0.037 0.000 2.573 24 S HA -0.075 4.396 4.470 0.000 0.000 0.297 24 S C 1.435 176.077 174.600 0.071 0.000 1.280 24 S CA 0.139 58.384 58.200 0.075 0.000 1.061 24 S CB 0.426 63.687 63.200 0.102 0.000 0.812 24 S HN 0.800 nan 8.310 nan 0.000 0.500 25 K N 3.490 123.943 120.400 0.088 0.000 2.059 25 K HA -0.248 4.073 4.320 0.000 0.000 0.212 25 K C 1.468 178.135 176.600 0.111 0.000 1.050 25 K CA 2.164 58.499 56.287 0.081 0.000 0.927 25 K CB -0.204 32.333 32.500 0.062 0.000 0.714 25 K HN 0.630 nan 8.250 nan 0.000 0.447 26 Q N 0.247 120.162 119.800 0.192 0.000 2.472 26 Q HA 0.076 4.416 4.340 0.000 0.000 0.208 26 Q C 1.474 177.600 176.000 0.210 0.000 0.958 26 Q CA 0.658 56.625 55.803 0.272 0.000 0.932 26 Q CB 0.228 29.211 28.738 0.409 0.000 1.007 26 Q HN 0.372 nan 8.270 nan 0.000 0.508 27 L N -0.656 120.588 121.223 0.035 0.000 2.590 27 L HA 0.196 4.536 4.340 0.000 0.000 0.227 27 L C 0.152 176.991 176.870 -0.050 0.000 1.099 27 L CA -0.209 54.562 54.840 -0.116 0.000 0.872 27 L CB 0.219 42.093 42.059 -0.310 0.000 1.088 27 L HN 0.154 nan 8.230 nan 0.000 0.479 28 L N 1.005 122.229 121.223 0.002 0.000 2.467 28 L HA 0.132 4.472 4.340 0.000 0.000 0.270 28 L C -2.112 174.767 176.870 0.015 0.000 1.205 28 L CA -1.658 53.185 54.840 0.005 0.000 0.828 28 L CB -0.139 41.936 42.059 0.027 0.000 1.101 28 L HN -0.192 nan 8.230 nan 0.000 0.479 29 P HA 0.143 nan 4.420 nan 0.000 0.278 29 P C -1.032 176.306 177.300 0.063 0.000 1.238 29 P CA -0.364 62.746 63.100 0.016 0.000 0.794 29 P CB 1.055 32.738 31.700 -0.028 0.000 0.955 30 V N 5.124 125.118 119.914 0.132 0.000 2.294 30 V HA 0.166 4.286 4.120 0.000 0.000 0.272 30 V C 0.460 176.711 176.094 0.261 0.000 1.027 30 V CA 0.024 62.400 62.300 0.126 0.000 0.823 30 V CB -0.809 30.972 31.823 -0.071 0.000 1.030 30 V HN 0.687 nan 8.190 nan 0.000 0.457 31 Y N 4.597 124.925 120.300 0.048 0.000 2.763 31 Y HA -0.439 4.111 4.550 0.000 0.000 0.475 31 Y C 1.395 177.320 175.900 0.041 0.000 1.111 31 Y CA 2.546 60.672 58.100 0.045 0.000 2.854 31 Y CB -0.976 37.518 38.460 0.056 0.000 1.106 31 Y HN 0.759 nan 8.280 nan 0.000 0.605 32 D N 1.286 121.566 120.400 -0.200 0.000 2.469 32 D HA 0.223 4.863 4.640 0.000 0.000 0.213 32 D C 0.006 176.208 176.300 -0.164 0.000 1.135 32 D CA 0.579 54.364 54.000 -0.358 0.000 0.834 32 D CB 0.158 40.661 40.800 -0.495 0.000 1.009 32 D HN 0.715 nan 8.370 nan 0.000 0.507 33 K N -0.994 119.359 120.400 -0.077 0.000 2.575 33 K HA 0.544 4.864 4.320 0.000 0.000 0.279 33 K C -3.456 173.035 176.600 -0.181 0.000 0.969 33 K CA -1.860 54.278 56.287 -0.247 0.000 0.868 33 K CB 1.517 33.858 32.500 -0.264 0.000 1.457 33 K HN -0.354 nan 8.250 nan 0.000 0.426 34 P HA -0.008 nan 4.420 nan 0.000 0.268 34 P C 0.686 178.045 177.300 0.098 0.000 1.205 34 P CA -0.253 62.740 63.100 -0.178 0.000 0.771 34 P CB 0.508 32.040 31.700 -0.280 0.000 0.858 35 M N 3.691 123.418 119.600 0.211 0.000 2.108 35 M HA -0.220 4.260 4.480 0.000 0.000 0.257 35 M C 1.699 178.271 176.300 0.453 0.000 1.071 35 M CA 2.012 57.518 55.300 0.343 0.000 1.093 35 M CB -0.489 32.227 32.600 0.195 0.000 1.345 35 M HN 0.324 nan 8.290 nan 0.000 0.403 36 I N -0.254 120.551 120.570 0.392 0.000 2.567 36 I HA -0.321 3.849 4.170 0.000 0.000 0.257 36 I C 1.522 177.931 176.117 0.486 0.000 1.184 36 I CA 1.105 62.668 61.300 0.438 0.000 1.451 36 I CB -0.190 38.116 38.000 0.510 0.000 1.089 36 I HN 0.319 nan 8.210 nan 0.000 0.441 37 Y N 0.224 120.658 120.300 0.223 0.000 2.256 37 Y HA -0.276 4.274 4.550 0.000 0.000 0.288 37 Y C 2.195 178.134 175.900 0.066 0.000 1.155 37 Y CA 1.272 59.424 58.100 0.087 0.000 1.203 37 Y CB -1.312 37.098 38.460 -0.082 0.000 0.980 37 Y HN 0.285 nan 8.280 nan 0.000 0.530 38 Y N -0.224 120.272 120.300 0.327 0.000 2.153 38 Y HA -0.109 4.441 4.550 0.000 0.000 0.289 38 Y C -0.058 176.007 175.900 0.275 0.000 1.127 38 Y CA 1.184 59.446 58.100 0.271 0.000 1.131 38 Y CB -2.075 36.519 38.460 0.224 0.000 0.995 38 Y HN 0.067 nan 8.280 nan 0.000 0.505 39 P HA -0.132 nan 4.420 nan 0.000 0.221 39 P C 1.785 179.244 177.300 0.264 0.000 1.150 39 P CA 1.099 64.405 63.100 0.344 0.000 0.800 39 P CB 0.030 31.908 31.700 0.296 0.000 0.787 40 L N 0.415 121.787 121.223 0.249 0.000 2.017 40 L HA -0.110 4.231 4.340 0.000 0.000 0.208 40 L C 2.389 179.365 176.870 0.178 0.000 1.073 40 L CA 2.064 57.021 54.840 0.195 0.000 0.745 40 L CB -1.454 40.723 42.059 0.197 0.000 0.894 40 L HN -0.157 nan 8.230 nan 0.000 0.432 41 S N -1.010 114.789 115.700 0.165 0.000 2.383 41 S HA -0.207 4.264 4.470 0.000 0.000 0.229 41 S C 1.793 176.517 174.600 0.206 0.000 1.030 41 S CA 1.679 59.967 58.200 0.147 0.000 1.002 41 S CB -0.571 62.716 63.200 0.145 0.000 0.829 41 S HN 0.633 nan 8.310 nan 0.000 0.467 42 T N 2.906 117.623 114.554 0.271 0.000 2.674 42 T HA -0.013 4.337 4.350 0.000 0.000 0.265 42 T C 1.766 176.555 174.700 0.148 0.000 1.039 42 T CA 1.123 63.392 62.100 0.282 0.000 1.150 42 T CB -0.497 68.570 68.868 0.333 0.000 0.864 42 T HN 0.266 nan 8.240 nan 0.000 0.427 43 L N 0.338 121.648 121.223 0.144 0.000 2.012 43 L HA -0.156 4.184 4.340 0.000 0.000 0.210 43 L C 2.725 179.706 176.870 0.185 0.000 1.073 43 L CA 1.537 56.453 54.840 0.127 0.000 0.748 43 L CB -0.638 41.491 42.059 0.116 0.000 0.891 43 L HN 0.344 nan 8.230 nan 0.000 0.431 44 M N -0.613 119.121 119.600 0.222 0.000 2.117 44 M HA -0.230 4.251 4.480 0.000 0.000 0.262 44 M C 2.245 178.636 176.300 0.151 0.000 1.065 44 M CA 1.742 57.231 55.300 0.314 0.000 1.114 44 M CB -0.481 32.288 32.600 0.281 0.000 1.361 44 M HN 0.205 nan 8.290 nan 0.000 0.408 45 L N -0.066 121.203 121.223 0.076 0.000 2.275 45 L HA -0.092 4.249 4.340 0.000 0.000 0.215 45 L C 2.465 179.338 176.870 0.004 0.000 1.119 45 L CA 0.539 55.383 54.840 0.007 0.000 0.790 45 L CB -0.609 41.476 42.059 0.043 0.000 0.919 45 L HN 0.295 nan 8.230 nan 0.000 0.443 46 A N -0.545 122.304 122.820 0.048 0.000 2.238 46 A HA 0.317 4.638 4.320 0.000 0.000 0.208 46 A C 1.704 179.379 177.584 0.152 0.000 1.177 46 A CA 0.668 52.748 52.037 0.072 0.000 0.804 46 A CB -0.408 18.680 19.000 0.148 0.000 0.823 46 A HN 0.491 nan 8.150 nan 0.000 0.482 47 G N -0.901 108.036 108.800 0.229 0.000 2.141 47 G HA2 -0.209 3.751 3.960 0.000 0.000 0.242 47 G HA3 -0.209 3.751 3.960 0.000 0.000 0.242 47 G C 0.028 175.144 174.900 0.359 0.000 0.982 47 G CA 0.233 45.556 45.100 0.371 0.000 0.662 47 G HN 0.477 nan 8.290 nan 0.000 0.527 48 I N 0.136 120.886 120.570 0.300 0.000 2.315 48 I HA 0.406 4.576 4.170 0.000 0.000 0.291 48 I C 1.426 177.587 176.117 0.074 0.000 1.006 48 I CA -0.711 60.678 61.300 0.148 0.000 1.265 48 I CB 1.321 39.401 38.000 0.134 0.000 1.387 48 I HN 0.061 nan 8.210 nan 0.000 0.475 49 R N 3.185 123.608 120.500 -0.129 0.000 2.344 49 R HA 0.146 4.487 4.340 0.000 0.000 0.209 49 R C 0.234 176.472 176.300 -0.104 0.000 0.886 49 R CA -0.028 55.901 56.100 -0.286 0.000 1.040 49 R CB 0.548 30.473 30.300 -0.624 0.000 1.114 49 R HN 0.541 nan 8.270 nan 0.000 0.547 50 E N 1.823 122.006 120.200 -0.028 0.000 2.081 50 E HA 0.339 4.689 4.350 0.000 0.000 0.276 50 E C -1.111 175.644 176.600 0.258 0.000 0.950 50 E CA -0.249 56.192 56.400 0.068 0.000 0.776 50 E CB 0.657 30.347 29.700 -0.017 0.000 1.094 50 E HN 0.057 nan 8.360 nan 0.000 0.402 51 I N 4.637 125.350 120.570 0.238 0.000 2.533 51 I HA 0.260 4.431 4.170 0.000 0.000 0.290 51 I C -1.062 174.915 176.117 -0.233 0.000 1.056 51 I CA -1.117 60.255 61.300 0.120 0.000 1.057 51 I CB 1.812 39.830 38.000 0.030 0.000 1.240 51 I HN 0.454 nan 8.210 nan 0.000 0.423 52 L N 7.281 128.101 121.223 -0.671 0.000 2.289 52 L HA 0.532 4.872 4.340 0.000 0.000 0.285 52 L C -0.818 175.709 176.870 -0.573 0.000 1.049 52 L CA -0.182 54.059 54.840 -0.998 0.000 0.804 52 L CB 0.867 41.979 42.059 -1.577 0.000 1.195 52 L HN 0.311 nan 8.230 nan 0.000 0.428 53 I N 6.947 127.173 120.570 -0.573 0.000 2.328 53 I HA 0.326 4.496 4.170 0.000 0.000 0.287 53 I C 0.010 175.916 176.117 -0.352 0.000 1.012 53 I CA -0.340 60.693 61.300 -0.446 0.000 1.195 53 I CB 0.775 38.473 38.000 -0.503 0.000 1.350 53 I HN 0.505 nan 8.210 nan 0.000 0.464 54 I N 6.001 126.393 120.570 -0.298 0.000 2.359 54 I HA 0.451 4.622 4.170 0.000 0.000 0.294 54 I C 0.482 176.458 176.117 -0.235 0.000 0.987 54 I CA -0.111 61.057 61.300 -0.220 0.000 1.225 54 I CB 1.650 39.538 38.000 -0.187 0.000 1.366 54 I HN 0.701 nan 8.210 nan 0.000 0.466 55 S N 2.571 118.173 115.700 -0.163 0.000 2.656 55 S HA 0.512 4.983 4.470 0.000 0.000 0.273 55 S C -0.309 174.288 174.600 -0.006 0.000 1.168 55 S CA -0.822 57.302 58.200 -0.126 0.000 0.817 55 S CB 1.496 64.564 63.200 -0.220 0.000 1.146 55 S HN 0.672 nan 8.310 nan 0.000 0.475 56 T N -0.647 113.941 114.554 0.056 0.000 2.855 56 T HA 0.362 4.712 4.350 0.000 0.000 0.314 56 T C -1.892 172.849 174.700 0.069 0.000 1.077 56 T CA -0.724 61.413 62.100 0.061 0.000 1.095 56 T CB -0.204 68.711 68.868 0.078 0.000 0.987 56 T HN 0.397 nan 8.240 nan 0.000 0.546 57 P HA -0.170 nan 4.420 nan 0.000 0.215 57 P C 1.976 179.306 177.300 0.050 0.000 1.153 57 P CA 1.144 64.269 63.100 0.041 0.000 0.853 57 P CB -0.088 31.627 31.700 0.026 0.000 0.788 58 Q N -0.591 119.241 119.800 0.053 0.000 2.291 58 Q HA -0.169 4.171 4.340 0.000 0.000 0.206 58 Q C 0.802 176.844 176.000 0.069 0.000 0.976 58 Q CA 1.496 57.329 55.803 0.049 0.000 0.875 58 Q CB -1.058 27.707 28.738 0.044 0.000 0.927 58 Q HN 0.276 nan 8.270 nan 0.000 0.450 59 D N 0.702 121.178 120.400 0.127 0.000 2.346 59 D HA 0.024 4.664 4.640 0.000 0.000 0.206 59 D C 1.403 177.877 176.300 0.289 0.000 1.001 59 D CA 0.697 54.825 54.000 0.213 0.000 0.871 59 D CB 0.148 41.197 40.800 0.416 0.000 0.943 59 D HN 0.218 nan 8.370 nan 0.000 0.518 60 T N 1.749 116.411 114.554 0.181 0.000 2.653 60 T HA -0.133 4.218 4.350 0.000 0.000 0.268 60 T C -0.886 173.816 174.700 0.002 0.000 1.035 60 T CA 1.396 63.562 62.100 0.110 0.000 1.154 60 T CB -1.034 67.846 68.868 0.019 0.000 0.862 60 T HN 0.247 nan 8.240 nan 0.000 0.441 61 P HA -0.018 nan 4.420 nan 0.000 0.218 61 P C 1.323 178.591 177.300 -0.054 0.000 1.149 61 P CA 1.171 64.228 63.100 -0.072 0.000 0.817 61 P CB -0.082 31.588 31.700 -0.051 0.000 0.785 62 R N -1.219 119.264 120.500 -0.028 0.000 2.075 62 R HA -0.029 4.311 4.340 0.000 0.000 0.232 62 R C 2.368 178.608 176.300 -0.099 0.000 1.126 62 R CA 1.212 57.255 56.100 -0.096 0.000 0.963 62 R CB -1.017 29.183 30.300 -0.166 0.000 0.858 62 R HN 0.173 nan 8.270 nan 0.000 0.435 63 F N 1.221 121.184 119.950 0.020 0.000 2.186 63 F HA -0.167 4.360 4.527 -0.000 0.000 0.299 63 F C 2.834 178.682 175.800 0.079 0.000 1.090 63 F CA 1.280 59.346 58.000 0.110 0.000 1.307 63 F CB -0.192 38.942 39.000 0.224 0.000 1.019 63 F HN 0.081 nan 8.300 nan 0.000 0.489 64 Q N 0.331 120.140 119.800 0.016 0.000 2.124 64 Q HA -0.268 4.072 4.340 0.000 0.000 0.202 64 Q C 2.269 178.235 176.000 -0.056 0.000 0.977 64 Q CA 1.517 57.186 55.803 -0.224 0.000 0.850 64 Q CB -0.238 28.153 28.738 -0.579 0.000 0.901 64 Q HN 0.497 nan 8.270 nan 0.000 0.429 65 Q N -0.044 119.727 119.800 -0.047 0.000 2.135 65 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 65 Q C 2.082 178.081 176.000 -0.000 0.000 0.981 65 Q CA 1.209 56.992 55.803 -0.033 0.000 0.856 65 Q CB 0.046 28.757 28.738 -0.044 0.000 0.902 65 Q HN 0.324 nan 8.270 nan 0.000 0.425 66 L N -0.400 120.847 121.223 0.040 0.000 2.102 66 L HA -0.028 4.313 4.340 0.000 0.000 0.202 66 L C 1.721 178.651 176.870 0.101 0.000 1.076 66 L CA 1.534 56.429 54.840 0.091 0.000 0.761 66 L CB -0.036 42.096 42.059 0.122 0.000 0.921 66 L HN 0.220 nan 8.230 nan 0.000 0.444 67 L N -1.224 120.074 121.223 0.125 0.000 2.463 67 L HA 0.399 4.739 4.340 0.000 0.000 0.219 67 L C 1.483 178.298 176.870 -0.092 0.000 1.088 67 L CA 0.239 55.081 54.840 0.003 0.000 0.849 67 L CB -0.791 41.382 42.059 0.190 0.000 1.012 67 L HN 0.452 nan 8.230 nan 0.000 0.468 68 G N 2.176 110.989 108.800 0.021 0.000 2.574 68 G HA2 -0.400 3.560 3.960 0.000 0.000 0.282 68 G HA3 -0.400 3.560 3.960 0.000 0.000 0.282 68 G C 0.202 175.166 174.900 0.107 0.000 1.257 68 G CA 0.480 45.585 45.100 0.009 0.000 0.956 68 G HN 0.517 nan 8.290 nan 0.000 0.560 69 D N 0.361 120.781 120.400 0.032 0.000 2.328 69 D HA 0.399 5.040 4.640 0.000 0.000 0.221 69 D C 1.800 178.090 176.300 -0.018 0.000 1.072 69 D CA 1.189 55.222 54.000 0.055 0.000 0.850 69 D CB -0.185 40.642 40.800 0.045 0.000 0.922 69 D HN 2.180 nan 8.370 nan 0.000 0.516 70 G N 0.456 109.196 108.800 -0.101 0.000 2.225 70 G HA2 -0.400 3.560 3.960 0.000 0.000 0.254 70 G HA3 -0.400 3.560 3.960 0.000 0.000 0.254 70 G C 1.352 176.201 174.900 -0.085 0.000 0.988 70 G CA 0.884 45.910 45.100 -0.123 0.000 0.625 70 G HN 0.671 nan 8.290 nan 0.000 0.527 71 S N 0.670 116.330 115.700 -0.067 0.000 2.419 71 S HA -0.095 4.375 4.470 0.000 0.000 0.233 71 S C 1.871 176.474 174.600 0.004 0.000 1.016 71 S CA 1.575 59.766 58.200 -0.015 0.000 0.974 71 S CB -0.287 62.907 63.200 -0.011 0.000 0.786 71 S HN 0.445 nan 8.310 nan 0.000 0.492 72 N N 0.509 119.162 118.700 -0.078 0.000 2.443 72 N HA -0.023 4.717 4.740 0.000 0.000 0.184 72 N C 0.160 175.803 175.510 0.222 0.000 1.037 72 N CA 0.868 53.911 53.050 -0.012 0.000 0.896 72 N CB -0.309 38.090 38.487 -0.145 0.000 0.959 72 N HN 0.645 nan 8.380 nan 0.000 0.442 73 W N -0.201 121.153 121.300 0.089 0.000 2.991 73 W HA 0.471 5.131 4.660 0.001 0.000 0.391 73 W C 1.015 177.644 176.519 0.182 0.000 1.054 73 W CA -0.421 56.999 57.345 0.126 0.000 1.856 73 W CB -0.827 28.697 29.460 0.107 0.000 1.132 73 W HN 0.028 nan 8.180 nan 0.000 0.601 74 G N 1.284 110.267 108.800 0.305 0.000 2.176 74 G HA2 -0.295 3.666 3.960 0.000 0.000 0.252 74 G HA3 -0.295 3.666 3.960 0.000 0.000 0.252 74 G C -0.044 174.871 174.900 0.025 0.000 1.024 74 G CA 0.287 45.495 45.100 0.181 0.000 0.755 74 G HN 0.205 nan 8.290 nan 0.000 0.507 75 L N -0.853 120.413 121.223 0.071 0.000 2.298 75 L HA 0.758 5.099 4.340 0.000 0.000 0.268 75 L C -0.341 176.518 176.870 -0.019 0.000 1.010 75 L CA -1.087 53.755 54.840 0.004 0.000 0.812 75 L CB 1.588 43.714 42.059 0.112 0.000 1.331 75 L HN 0.084 nan 8.230 nan 0.000 0.450 76 D N 1.641 122.027 120.400 -0.022 0.000 2.389 76 D HA 0.389 5.029 4.640 0.000 0.000 0.256 76 D C -1.265 175.046 176.300 0.018 0.000 1.239 76 D CA -0.222 53.777 54.000 -0.001 0.000 0.925 76 D CB 0.903 41.699 40.800 -0.007 0.000 1.145 76 D HN 0.264 nan 8.370 nan 0.000 0.542 77 L N 2.782 123.995 121.223 -0.017 0.000 2.295 77 L HA 0.450 4.790 4.340 0.000 0.000 0.285 77 L C 0.639 177.411 176.870 -0.163 0.000 1.035 77 L CA -0.639 54.127 54.840 -0.123 0.000 0.806 77 L CB 1.810 43.773 42.059 -0.160 0.000 1.214 77 L HN 0.196 nan 8.230 nan 0.000 0.426 78 Q N 1.819 121.436 119.800 -0.305 0.000 2.378 78 Q HA 0.555 4.895 4.340 0.000 0.000 0.276 78 Q C -1.720 173.872 176.000 -0.680 0.000 1.083 78 Q CA -0.869 54.769 55.803 -0.276 0.000 0.856 78 Q CB 2.820 31.497 28.738 -0.101 0.000 1.383 78 Q HN 0.367 nan 8.270 nan 0.000 0.458 79 Y N -0.687 119.531 120.300 -0.137 0.000 2.462 79 Y HA 0.720 5.270 4.550 0.001 0.000 0.346 79 Y C -0.302 175.516 175.900 -0.136 0.000 0.976 79 Y CA -0.690 57.327 58.100 -0.138 0.000 1.044 79 Y CB 2.306 40.723 38.460 -0.072 0.000 1.230 79 Y HN 0.709 nan 8.280 nan 0.000 0.455 80 A N 1.266 124.076 122.820 -0.017 0.000 2.564 80 A HA 0.924 5.244 4.320 0.000 0.000 0.288 80 A C -1.902 175.664 177.584 -0.031 0.000 1.164 80 A CA -0.784 51.228 52.037 -0.040 0.000 0.712 80 A CB 1.402 20.336 19.000 -0.110 0.000 1.303 80 A HN 0.449 nan 8.150 nan 0.000 0.418 81 V N 0.499 120.397 119.914 -0.026 0.000 2.735 81 V HA 0.616 4.736 4.120 0.000 0.000 0.310 81 V C -0.475 175.604 176.094 -0.024 0.000 1.061 81 V CA -0.400 61.890 62.300 -0.017 0.000 0.913 81 V CB 1.782 33.608 31.823 0.004 0.000 1.005 81 V HN 0.875 nan 8.190 nan 0.000 0.428 82 Q N 4.594 124.382 119.800 -0.020 0.000 2.490 82 Q HA 0.361 4.702 4.340 0.000 0.000 0.255 82 Q C -2.204 173.797 176.000 0.001 0.000 0.997 82 Q CA -1.641 54.153 55.803 -0.016 0.000 0.709 82 Q CB 2.507 31.227 28.738 -0.028 0.000 1.255 82 Q HN 0.462 nan 8.270 nan 0.000 0.486 83 P HA -0.081 nan 4.420 nan 0.000 0.217 83 P C -0.001 177.309 177.300 0.017 0.000 1.150 83 P CA 0.799 63.908 63.100 0.015 0.000 0.832 83 P CB 0.382 32.089 31.700 0.013 0.000 0.787 84 S N -1.649 114.058 115.700 0.012 0.000 2.548 84 S HA 0.546 5.016 4.470 0.000 0.000 0.286 84 S C -2.867 171.738 174.600 0.008 0.000 1.098 84 S CA -2.070 56.137 58.200 0.012 0.000 0.930 84 S CB 1.084 64.291 63.200 0.012 0.000 1.070 84 S HN -0.242 nan 8.310 nan 0.000 0.480 85 P HA 0.367 nan 4.420 nan 0.000 0.238 85 P C -0.827 176.478 177.300 0.008 0.000 1.794 85 P CA -0.232 62.873 63.100 0.008 0.000 1.088 85 P CB 0.010 31.715 31.700 0.009 0.000 1.923 86 D N 1.525 121.928 120.400 0.006 0.000 2.342 86 D HA 0.308 4.948 4.640 0.000 0.000 0.221 86 D C 0.973 177.278 176.300 0.008 0.000 1.101 86 D CA 0.520 54.524 54.000 0.007 0.000 0.837 86 D CB 0.278 41.081 40.800 0.005 0.000 0.938 86 D HN 0.383 nan 8.370 nan 0.000 0.508 87 G N 0.006 108.813 108.800 0.011 0.000 2.397 87 G HA2 -0.100 3.860 3.960 0.000 0.000 0.453 87 G HA3 -0.100 3.860 3.960 0.000 0.000 0.453 87 G C 0.437 175.346 174.900 0.015 0.000 1.579 87 G CA -0.874 44.236 45.100 0.017 0.000 0.906 87 G HN 0.101 nan 8.290 nan 0.000 0.675 88 L N 1.163 122.402 121.223 0.027 0.000 2.127 88 L HA -0.099 4.241 4.340 0.000 0.000 0.211 88 L C 3.123 180.001 176.870 0.013 0.000 1.089 88 L CA 2.107 56.961 54.840 0.024 0.000 0.757 88 L CB -0.383 41.702 42.059 0.044 0.000 0.899 88 L HN 0.835 nan 8.230 nan 0.000 0.434 89 A N -0.842 121.998 122.820 0.033 0.000 2.121 89 A HA -0.174 4.146 4.320 0.000 0.000 0.218 89 A C 2.147 179.780 177.584 0.081 0.000 1.154 89 A CA 0.855 52.945 52.037 0.089 0.000 0.679 89 A CB -0.329 18.697 19.000 0.044 0.000 0.795 89 A HN 0.466 nan 8.150 nan 0.000 0.458 90 Q N -0.583 119.228 119.800 0.018 0.000 2.297 90 Q HA -0.161 4.179 4.340 0.000 0.000 0.208 90 Q C 2.276 178.238 176.000 -0.063 0.000 0.981 90 Q CA 0.981 56.780 55.803 -0.006 0.000 0.876 90 Q CB -0.388 28.340 28.738 -0.016 0.000 0.921 90 Q HN 0.737 nan 8.270 nan 0.000 0.446 91 A N 0.219 122.950 122.820 -0.149 0.000 1.986 91 A HA -0.182 4.139 4.320 0.000 0.000 0.220 91 A C 1.553 178.860 177.584 -0.462 0.000 1.171 91 A CA 1.226 53.056 52.037 -0.345 0.000 0.640 91 A CB -0.616 18.068 19.000 -0.527 0.000 0.811 91 A HN 0.349 nan 8.150 nan 0.000 0.451 92 F N -0.660 119.262 119.950 -0.048 0.000 2.512 92 F HA 0.123 4.650 4.527 0.001 0.000 0.296 92 F C 1.971 177.757 175.800 -0.024 0.000 1.110 92 F CA 0.470 58.444 58.000 -0.044 0.000 1.446 92 F CB -0.042 38.895 39.000 -0.106 0.000 1.092 92 F HN 0.100 nan 8.300 nan 0.000 0.554 93 L N -0.531 120.735 121.223 0.071 0.000 2.084 93 L HA -0.094 4.246 4.340 0.000 0.000 0.202 93 L C 2.283 179.162 176.870 0.015 0.000 1.074 93 L CA 1.154 56.019 54.840 0.042 0.000 0.757 93 L CB -0.643 41.431 42.059 0.026 0.000 0.918 93 L HN 0.089 nan 8.230 nan 0.000 0.444 94 I N 0.369 120.926 120.570 -0.021 0.000 2.264 94 I HA -0.214 3.957 4.170 0.000 0.000 0.248 94 I C 2.188 178.288 176.117 -0.028 0.000 1.111 94 I CA 1.573 62.851 61.300 -0.036 0.000 1.382 94 I CB -0.500 37.457 38.000 -0.071 0.000 1.060 94 I HN 0.273 nan 8.210 nan 0.000 0.418 95 G N -0.472 108.306 108.800 -0.037 0.000 3.042 95 G HA2 -0.073 3.887 3.960 0.000 0.000 0.212 95 G HA3 -0.073 3.887 3.960 0.000 0.000 0.212 95 G C 1.284 176.273 174.900 0.148 0.000 1.166 95 G CA -0.043 45.074 45.100 0.029 0.000 0.767 95 G HN 0.403 nan 8.290 nan 0.000 0.546 96 E N 1.503 121.765 120.200 0.104 0.000 2.038 96 E HA -0.227 4.123 4.350 0.000 0.000 0.195 96 E C 2.669 179.327 176.600 0.097 0.000 1.000 96 E CA 1.834 58.295 56.400 0.103 0.000 0.803 96 E CB -0.138 29.603 29.700 0.068 0.000 0.750 96 E HN 0.450 nan 8.360 nan 0.000 0.448 97 S N -0.339 115.418 115.700 0.095 0.000 2.402 97 S HA -0.172 4.298 4.470 0.000 0.000 0.229 97 S C 1.916 176.580 174.600 0.107 0.000 1.021 97 S CA 0.899 59.148 58.200 0.081 0.000 0.974 97 S CB -0.570 62.674 63.200 0.073 0.000 0.800 97 S HN 0.454 nan 8.310 nan 0.000 0.484 98 F N 2.150 122.097 119.950 -0.005 0.000 2.206 98 F HA 0.224 4.751 4.527 0.000 0.000 0.298 98 F C 1.812 177.612 175.800 0.000 0.000 1.090 98 F CA 0.816 58.809 58.000 -0.012 0.000 1.323 98 F CB -0.288 38.693 39.000 -0.032 0.000 1.028 98 F HN 0.159 nan 8.300 nan 0.000 0.492 99 I N -0.038 120.524 120.570 -0.013 0.000 2.353 99 I HA -0.027 4.144 4.170 0.000 0.000 0.248 99 I C 2.095 178.152 176.117 -0.101 0.000 1.119 99 I CA 0.794 62.053 61.300 -0.067 0.000 1.417 99 I CB -1.239 36.832 38.000 0.119 0.000 1.078 99 I HN 0.406 nan 8.210 nan 0.000 0.421 100 G N 1.423 110.192 108.800 -0.052 0.000 2.622 100 G HA2 -0.461 3.499 3.960 0.000 0.000 0.307 100 G HA3 -0.461 3.499 3.960 0.000 0.000 0.307 100 G C 0.519 175.407 174.900 -0.019 0.000 1.226 100 G CA 0.912 45.986 45.100 -0.043 0.000 0.997 100 G HN 0.415 nan 8.290 nan 0.000 0.551 101 N N 1.567 120.251 118.700 -0.028 0.000 2.234 101 N HA 0.255 4.995 4.740 0.000 0.000 0.227 101 N C -0.394 175.110 175.510 -0.009 0.000 1.151 101 N CA 0.463 53.507 53.050 -0.011 0.000 0.865 101 N CB 0.183 38.662 38.487 -0.014 0.000 1.066 101 N HN 0.431 nan 8.380 nan 0.000 0.515 102 D N -0.077 120.310 120.400 -0.021 0.000 2.340 102 D HA 0.229 4.869 4.640 0.000 0.000 0.251 102 D C 0.450 176.770 176.300 0.033 0.000 1.080 102 D CA -0.354 53.638 54.000 -0.013 0.000 0.971 102 D CB 1.193 41.958 40.800 -0.060 0.000 1.137 102 D HN 0.064 nan 8.370 nan 0.000 0.475 103 L N 0.468 121.720 121.223 0.048 0.000 2.482 103 L HA 0.227 4.567 4.340 0.000 0.000 0.273 103 L C 0.897 177.835 176.870 0.114 0.000 1.228 103 L CA 0.183 55.078 54.840 0.092 0.000 0.827 103 L CB 0.136 42.249 42.059 0.089 0.000 1.099 103 L HN 0.431 nan 8.230 nan 0.000 0.494 104 S N 0.091 115.898 115.700 0.179 0.000 2.618 104 S HA 0.923 5.393 4.470 0.000 0.000 0.277 104 S C -0.977 173.726 174.600 0.172 0.000 1.138 104 S CA -0.603 57.727 58.200 0.217 0.000 0.844 104 S CB 2.198 65.614 63.200 0.360 0.000 1.127 104 S HN 0.862 nan 8.310 nan 0.000 0.474 105 A N 0.452 123.326 122.820 0.090 0.000 2.486 105 A HA 0.816 5.136 4.320 0.000 0.000 0.300 105 A C -1.601 175.997 177.584 0.025 0.000 1.048 105 A CA -0.678 51.262 52.037 -0.161 0.000 0.696 105 A CB 1.575 20.178 19.000 -0.662 0.000 1.278 105 A HN 1.365 nan 8.150 nan 0.000 0.405 106 L N 2.223 123.511 121.223 0.109 0.000 2.365 106 L HA 0.873 5.213 4.340 0.000 0.000 0.273 106 L C -1.220 175.761 176.870 0.186 0.000 1.000 106 L CA -0.617 54.334 54.840 0.185 0.000 0.819 106 L CB 1.840 44.117 42.059 0.364 0.000 1.284 106 L HN 0.808 nan 8.230 nan 0.000 0.418 107 V N 5.725 125.724 119.914 0.141 0.000 2.789 107 V HA 0.556 4.676 4.120 0.000 0.000 0.311 107 V C -0.529 175.690 176.094 0.209 0.000 1.073 107 V CA -0.730 61.678 62.300 0.181 0.000 0.921 107 V CB 2.217 34.126 31.823 0.143 0.000 1.009 107 V HN 0.784 nan 8.190 nan 0.000 0.426 108 L N 4.679 126.063 121.223 0.269 0.000 2.418 108 L HA 0.444 4.784 4.340 0.000 0.000 0.265 108 L C 1.700 178.694 176.870 0.206 0.000 1.143 108 L CA 0.378 55.361 54.840 0.237 0.000 0.809 108 L CB 1.072 43.303 42.059 0.286 0.000 1.124 108 L HN 0.817 nan 8.230 nan 0.000 0.456 109 G N 0.095 108.990 108.800 0.159 0.000 2.572 109 G HA2 -0.151 3.810 3.960 0.000 0.000 0.216 109 G HA3 -0.151 3.810 3.960 0.000 0.000 0.216 109 G C 0.640 175.648 174.900 0.179 0.000 1.133 109 G CA 0.388 45.585 45.100 0.162 0.000 0.791 109 G HN 0.826 nan 8.290 nan 0.000 0.538 110 D N -0.734 119.758 120.400 0.153 0.000 2.424 110 D HA 0.043 4.683 4.640 0.000 0.000 0.220 110 D C -0.008 176.334 176.300 0.071 0.000 1.150 110 D CA -0.581 53.483 54.000 0.107 0.000 0.831 110 D CB -0.724 40.118 40.800 0.070 0.000 0.981 110 D HN 0.132 nan 8.370 nan 0.000 0.500 111 N N 0.728 119.512 118.700 0.140 0.000 2.419 111 N HA 0.341 5.081 4.740 0.000 0.000 0.277 111 N C -1.122 174.424 175.510 0.061 0.000 1.006 111 N CA -0.582 52.529 53.050 0.103 0.000 0.923 111 N CB 2.143 40.814 38.487 0.307 0.000 1.140 111 N HN 0.108 nan 8.380 nan 0.000 0.488 112 L N 3.724 124.849 121.223 -0.164 0.000 2.313 112 L HA 0.457 4.797 4.340 0.000 0.000 0.283 112 L C -1.437 175.274 176.870 -0.265 0.000 1.013 112 L CA -0.699 54.066 54.840 -0.125 0.000 0.816 112 L CB 0.575 42.469 42.059 -0.276 0.000 1.236 112 L HN 0.495 nan 8.230 nan 0.000 0.419 113 Y N 4.316 124.645 120.300 0.049 0.000 2.429 113 Y HA 0.537 5.087 4.550 0.000 0.000 0.342 113 Y C -0.888 174.914 175.900 -0.163 0.000 1.004 113 Y CA -0.563 57.423 58.100 -0.188 0.000 1.075 113 Y CB 1.814 39.953 38.460 -0.536 0.000 1.214 113 Y HN 0.471 nan 8.280 nan 0.000 0.455 114 Y N 0.948 121.160 120.300 -0.146 0.000 2.436 114 Y HA 0.711 5.261 4.550 0.000 0.000 0.327 114 Y C -0.765 175.232 175.900 0.163 0.000 1.138 114 Y CA -0.685 57.423 58.100 0.013 0.000 1.042 114 Y CB 1.727 40.311 38.460 0.207 0.000 1.302 114 Y HN 0.808 nan 8.280 nan 0.000 0.439 115 G N 2.914 111.224 108.800 -0.817 0.000 2.340 115 G HA2 0.243 4.203 3.960 0.000 0.000 0.298 115 G HA3 0.243 4.203 3.960 0.000 0.000 0.298 115 G C -2.268 172.535 174.900 -0.163 0.000 1.498 115 G CA -1.148 43.619 45.100 -0.556 0.000 0.847 115 G HN 1.003 nan 8.290 nan 0.000 0.594 116 H N 0.502 119.403 119.070 -0.283 0.000 2.886 116 H HA 0.400 4.956 4.556 0.000 0.000 0.329 116 H C 0.570 175.933 175.328 0.058 0.000 1.044 116 H CA 1.614 57.609 56.048 -0.088 0.000 1.456 116 H CB 0.674 30.361 29.762 -0.125 0.000 1.464 116 H HN 0.559 nan 8.280 nan 0.000 0.573 117 D N 3.248 123.353 120.400 -0.491 0.000 2.708 117 D HA -0.264 4.376 4.640 0.000 0.000 0.236 117 D C 0.447 176.721 176.300 -0.044 0.000 1.146 117 D CA 0.865 54.630 54.000 -0.391 0.000 0.662 117 D CB -1.441 39.042 40.800 -0.528 0.000 1.059 117 D HN 0.500 nan 8.370 nan 0.000 0.428 118 F N 0.913 120.893 119.950 0.050 0.000 2.206 118 F HA -0.118 4.409 4.527 0.000 0.000 0.298 118 F C 2.356 178.115 175.800 -0.068 0.000 1.090 118 F CA 1.824 59.841 58.000 0.028 0.000 1.323 118 F CB -0.161 38.896 39.000 0.095 0.000 1.028 118 F HN 0.396 nan 8.300 nan 0.000 0.492 119 H N -0.915 118.106 119.070 -0.082 0.000 2.387 119 H HA -0.129 4.427 4.556 0.000 0.000 0.299 119 H C 1.637 176.843 175.328 -0.203 0.000 1.099 119 H CA 1.775 57.705 56.048 -0.198 0.000 1.315 119 H CB -0.926 28.783 29.762 -0.088 0.000 1.380 119 H HN 0.292 nan 8.280 nan 0.000 0.513 120 E N 0.721 120.530 120.200 -0.652 0.000 2.072 120 E HA -0.029 4.321 4.350 0.000 0.000 0.190 120 E C 2.423 178.856 176.600 -0.277 0.000 0.982 120 E CA 0.776 56.913 56.400 -0.440 0.000 0.803 120 E CB -0.160 29.246 29.700 -0.490 0.000 0.755 120 E HN 0.256 nan 8.360 nan 0.000 0.453 121 L N 0.514 121.576 121.223 -0.268 0.000 2.012 121 L HA -0.192 4.148 4.340 0.000 0.000 0.210 121 L C 1.888 178.575 176.870 -0.305 0.000 1.073 121 L CA 1.666 56.370 54.840 -0.228 0.000 0.748 121 L CB -0.390 41.513 42.059 -0.260 0.000 0.891 121 L HN 0.175 nan 8.230 nan 0.000 0.431 122 L N -0.852 120.082 121.223 -0.481 0.000 2.012 122 L HA -0.167 4.173 4.340 0.000 0.000 0.210 122 L C 2.571 179.235 176.870 -0.343 0.000 1.073 122 L CA 1.405 55.973 54.840 -0.454 0.000 0.748 122 L CB -1.527 40.234 42.059 -0.497 0.000 0.891 122 L HN 0.482 nan 8.230 nan 0.000 0.431 123 G N -0.706 107.949 108.800 -0.241 0.000 2.469 123 G HA2 -0.277 3.683 3.960 0.000 0.000 0.220 123 G HA3 -0.277 3.683 3.960 0.000 0.000 0.220 123 G C 1.701 176.486 174.900 -0.192 0.000 1.136 123 G CA 1.174 46.173 45.100 -0.167 0.000 0.759 123 G HN 0.414 nan 8.290 nan 0.000 0.562 124 S N 1.038 116.616 115.700 -0.203 0.000 2.371 124 S HA 0.104 4.574 4.470 0.000 0.000 0.224 124 S C 2.784 177.225 174.600 -0.267 0.000 1.029 124 S CA 1.022 59.111 58.200 -0.185 0.000 0.978 124 S CB -0.352 62.765 63.200 -0.139 0.000 0.833 124 S HN 0.600 nan 8.310 nan 0.000 0.466 125 A N 1.294 123.866 122.820 -0.413 0.000 1.902 125 A HA -0.096 4.224 4.320 0.000 0.000 0.217 125 A C 2.291 179.504 177.584 -0.619 0.000 1.181 125 A CA 1.912 53.551 52.037 -0.664 0.000 0.623 125 A CB -1.092 17.175 19.000 -1.220 0.000 0.818 125 A HN 0.440 nan 8.150 nan 0.000 0.443 126 S N -0.947 114.402 115.700 -0.584 0.000 2.399 126 S HA -0.208 4.263 4.470 0.000 0.000 0.231 126 S C 2.092 176.634 174.600 -0.097 0.000 1.022 126 S CA 1.700 59.771 58.200 -0.215 0.000 0.983 126 S CB -0.302 62.852 63.200 -0.077 0.000 0.803 126 S HN 0.688 nan 8.310 nan 0.000 0.480 127 Q N 0.182 119.906 119.800 -0.126 0.000 2.297 127 Q HA 0.110 4.450 4.340 0.000 0.000 0.204 127 Q C 0.495 176.456 176.000 -0.065 0.000 0.962 127 Q CA 0.492 56.251 55.803 -0.074 0.000 0.879 127 Q CB 0.083 28.775 28.738 -0.077 0.000 0.947 127 Q HN 0.328 nan 8.270 nan 0.000 0.462 128 R N 1.399 121.842 120.500 -0.096 0.000 2.402 128 R HA -0.022 4.319 4.340 0.000 0.000 0.331 128 R C 0.615 176.893 176.300 -0.038 0.000 1.040 128 R CA 0.193 56.246 56.100 -0.077 0.000 0.980 128 R CB 0.298 30.526 30.300 -0.119 0.000 0.967 128 R HN 0.343 nan 8.270 nan 0.000 0.440 129 Q N 0.508 120.296 119.800 -0.018 0.000 2.398 129 Q HA -0.023 4.317 4.340 0.000 0.000 0.204 129 Q C 0.243 176.253 176.000 0.016 0.000 0.932 129 Q CA 0.791 56.597 55.803 0.005 0.000 0.916 129 Q CB 0.709 29.450 28.738 0.005 0.000 1.024 129 Q HN 0.609 nan 8.270 nan 0.000 0.504 130 T N -2.653 111.905 114.554 0.007 0.000 2.856 130 T HA 0.718 5.068 4.350 0.000 0.000 0.283 130 T C 0.456 175.167 174.700 0.018 0.000 1.008 130 T CA -0.285 61.832 62.100 0.029 0.000 0.997 130 T CB 2.075 70.959 68.868 0.027 0.000 0.992 130 T HN 0.348 nan 8.240 nan 0.000 0.454 131 G N 1.100 109.946 108.800 0.077 0.000 2.542 131 G HA2 0.387 4.347 3.960 0.000 0.000 0.235 131 G HA3 0.387 4.347 3.960 0.000 0.000 0.235 131 G C -0.300 174.434 174.900 -0.276 0.000 1.286 131 G CA -0.182 44.940 45.100 0.038 0.000 0.904 131 G HN 1.918 nan 8.290 nan 0.000 0.577 132 A N -1.323 121.179 122.820 -0.530 0.000 2.498 132 A HA 0.948 5.268 4.320 0.000 0.000 0.298 132 A C -0.200 177.135 177.584 -0.416 0.000 1.075 132 A CA 0.701 52.339 52.037 -0.665 0.000 0.714 132 A CB 1.828 20.127 19.000 -1.168 0.000 1.299 132 A HN 1.974 nan 8.150 nan 0.000 0.407 133 S N -0.311 115.152 115.700 -0.395 0.000 2.538 133 S HA 0.751 5.221 4.470 0.000 0.000 0.288 133 S C -0.400 173.962 174.600 -0.397 0.000 1.108 133 S CA -0.291 57.673 58.200 -0.393 0.000 0.971 133 S CB 1.560 64.492 63.200 -0.447 0.000 1.041 133 S HN 1.816 nan 8.310 nan 0.000 0.483 134 V N -0.352 119.276 119.914 -0.476 0.000 3.160 134 V HA 0.856 4.976 4.120 0.000 0.000 0.310 134 V C -1.713 173.951 176.094 -0.717 0.000 1.181 134 V CA -1.039 61.008 62.300 -0.422 0.000 1.047 134 V CB 1.445 33.198 31.823 -0.117 0.000 1.068 134 V HN 0.703 nan 8.190 nan 0.000 0.441 135 F N 0.449 120.320 119.950 -0.131 0.000 2.551 135 F HA 0.900 5.427 4.527 0.000 0.000 0.316 135 F C 0.449 176.219 175.800 -0.049 0.000 1.089 135 F CA -0.322 57.623 58.000 -0.092 0.000 0.915 135 F CB 2.242 41.154 39.000 -0.146 0.000 1.186 135 F HN 0.906 nan 8.300 nan 0.000 0.456 136 A N 2.536 125.515 122.820 0.265 0.000 2.318 136 A HA 0.693 5.013 4.320 0.000 0.000 0.324 136 A C -2.134 175.758 177.584 0.514 0.000 1.170 136 A CA -0.564 51.683 52.037 0.350 0.000 0.810 136 A CB 0.618 19.879 19.000 0.434 0.000 1.198 136 A HN 0.740 nan 8.150 nan 0.000 0.484 137 Y N 2.482 122.975 120.300 0.321 0.000 2.373 137 Y HA 0.315 4.865 4.550 0.001 0.000 0.336 137 Y C 0.041 176.022 175.900 0.134 0.000 0.979 137 Y CA -0.550 57.723 58.100 0.289 0.000 1.080 137 Y CB 1.148 39.736 38.460 0.213 0.000 1.190 137 Y HN 0.814 nan 8.280 nan 0.000 0.446 138 H N 5.830 124.667 119.070 -0.388 0.000 2.975 138 H HA 0.414 4.971 4.556 0.001 0.000 0.303 138 H C -0.799 174.328 175.328 -0.335 0.000 1.023 138 H CA 0.889 56.532 56.048 -0.675 0.000 1.473 138 H CB 0.373 29.713 29.762 -0.703 0.000 1.498 138 H HN 0.605 nan 8.280 nan 0.000 0.549 139 V N 3.320 123.078 119.914 -0.259 0.000 3.040 139 V HA 0.184 4.304 4.120 0.000 0.000 0.312 139 V C 0.734 176.797 176.094 -0.052 0.000 1.115 139 V CA -1.011 61.283 62.300 -0.011 0.000 0.998 139 V CB 1.801 33.688 31.823 0.107 0.000 1.042 139 V HN 0.588 nan 8.190 nan 0.000 0.433 140 L N 1.650 122.895 121.223 0.036 0.000 2.093 140 L HA 0.169 4.509 4.340 0.000 0.000 0.208 140 L C 1.013 177.905 176.870 0.037 0.000 1.085 140 L CA 2.204 57.066 54.840 0.036 0.000 0.755 140 L CB -0.495 41.587 42.059 0.039 0.000 0.904 140 L HN 1.059 nan 8.230 nan 0.000 0.435 141 D N -1.852 118.595 120.400 0.079 0.000 2.683 141 D HA 0.207 4.847 4.640 0.000 0.000 0.309 141 D C -1.961 174.437 176.300 0.162 0.000 1.238 141 D CA -2.093 51.961 54.000 0.090 0.000 0.936 141 D CB 0.014 40.855 40.800 0.069 0.000 1.001 141 D HN 0.171 nan 8.370 nan 0.000 0.505 142 P HA -0.226 nan 4.420 nan 0.000 0.219 142 P C 1.302 178.724 177.300 0.203 0.000 1.146 142 P CA 1.176 64.402 63.100 0.211 0.000 0.808 142 P CB 0.297 32.054 31.700 0.094 0.000 0.779 143 E N 1.015 121.277 120.200 0.102 0.000 2.396 143 E HA -0.193 4.157 4.350 0.000 0.000 0.200 143 E C 1.631 178.230 176.600 -0.001 0.000 1.023 143 E CA 0.948 57.378 56.400 0.051 0.000 0.857 143 E CB -0.810 28.906 29.700 0.026 0.000 0.775 143 E HN 0.327 nan 8.360 nan 0.000 0.525 144 R N -0.765 119.694 120.500 -0.067 0.000 2.297 144 R HA 0.151 4.492 4.340 0.000 0.000 0.197 144 R C 0.152 176.154 176.300 -0.496 0.000 0.943 144 R CA 0.324 56.228 56.100 -0.327 0.000 1.038 144 R CB 0.208 30.155 30.300 -0.589 0.000 0.957 144 R HN 0.196 nan 8.270 nan 0.000 0.484 145 Y N -1.387 118.982 120.300 0.115 0.000 2.773 145 Y HA 0.455 5.006 4.550 0.001 0.000 0.323 145 Y C 0.869 176.852 175.900 0.139 0.000 1.183 145 Y CA -1.349 56.848 58.100 0.161 0.000 1.144 145 Y CB 0.663 39.268 38.460 0.241 0.000 1.340 145 Y HN -0.157 nan 8.280 nan 0.000 0.531 146 G N 0.636 109.663 108.800 0.379 0.000 2.364 146 G HA2 0.466 4.427 3.960 0.000 0.000 0.267 146 G HA3 0.466 4.427 3.960 0.000 0.000 0.267 146 G C -1.310 173.723 174.900 0.222 0.000 1.233 146 G CA -0.184 45.065 45.100 0.247 0.000 0.885 146 G HN 0.306 nan 8.290 nan 0.000 0.490 147 V N 2.905 122.914 119.914 0.157 0.000 2.555 147 V HA 0.482 4.603 4.120 0.000 0.000 0.302 147 V C -0.032 176.103 176.094 0.069 0.000 1.038 147 V CA -0.906 61.476 62.300 0.136 0.000 0.887 147 V CB 1.687 33.585 31.823 0.125 0.000 0.991 147 V HN 0.587 nan 8.190 nan 0.000 0.434 148 V N 4.515 124.460 119.914 0.051 0.000 2.398 148 V HA 0.547 4.667 4.120 0.000 0.000 0.286 148 V C -0.152 175.810 176.094 -0.221 0.000 1.026 148 V CA -0.173 62.048 62.300 -0.131 0.000 0.868 148 V CB 1.510 33.191 31.823 -0.236 0.000 0.982 148 V HN 1.035 nan 8.190 nan 0.000 0.443 149 E N 5.148 125.190 120.200 -0.264 0.000 2.216 149 E HA 0.497 4.847 4.350 0.000 0.000 0.279 149 E C -1.524 174.840 176.600 -0.393 0.000 0.997 149 E CA -0.536 55.752 56.400 -0.188 0.000 0.817 149 E CB 1.220 30.881 29.700 -0.065 0.000 1.096 149 E HN 0.671 nan 8.360 nan 0.000 0.393 150 F N 2.131 122.083 119.950 0.004 0.000 2.538 150 F HA 0.225 4.753 4.527 0.001 0.000 0.325 150 F C 0.517 176.313 175.800 -0.008 0.000 1.066 150 F CA -0.874 57.111 58.000 -0.025 0.000 0.946 150 F CB 1.178 40.132 39.000 -0.076 0.000 1.199 150 F HN 0.468 nan 8.300 nan 0.000 0.473 151 D N 0.002 120.500 120.400 0.164 0.000 2.478 151 D HA 0.104 4.744 4.640 0.000 0.000 0.269 151 D C 0.733 177.086 176.300 0.089 0.000 1.232 151 D CA -0.380 53.678 54.000 0.097 0.000 1.059 151 D CB 0.414 41.250 40.800 0.059 0.000 1.104 151 D HN 0.306 nan 8.370 nan 0.000 0.566 152 Q N -0.419 119.415 119.800 0.057 0.000 2.226 152 Q HA -0.004 4.336 4.340 0.000 0.000 0.204 152 Q C 1.902 177.918 176.000 0.027 0.000 0.975 152 Q CA 1.651 57.478 55.803 0.041 0.000 0.866 152 Q CB -0.688 28.068 28.738 0.030 0.000 0.915 152 Q HN 0.778 nan 8.270 nan 0.000 0.440 153 G N -0.631 108.186 108.800 0.029 0.000 2.920 153 G HA2 0.226 4.186 3.960 0.000 0.000 0.208 153 G HA3 0.226 4.186 3.960 0.000 0.000 0.208 153 G C 0.884 175.789 174.900 0.009 0.000 1.159 153 G CA 0.360 45.469 45.100 0.015 0.000 0.784 153 G HN 0.462 nan 8.290 nan 0.000 0.535 154 G N -0.284 108.532 108.800 0.026 0.000 2.143 154 G HA2 -0.268 3.692 3.960 0.000 0.000 0.248 154 G HA3 -0.268 3.692 3.960 0.000 0.000 0.248 154 G C 0.286 175.266 174.900 0.133 0.000 0.991 154 G CA 0.396 45.495 45.100 -0.002 0.000 0.689 154 G HN 0.610 nan 8.290 nan 0.000 0.522 155 K N 0.463 120.956 120.400 0.155 0.000 2.143 155 K HA 0.692 5.013 4.320 0.000 0.000 0.272 155 K C 0.746 177.455 176.600 0.182 0.000 1.001 155 K CA 0.082 56.459 56.287 0.149 0.000 0.915 155 K CB 1.509 34.047 32.500 0.064 0.000 1.047 155 K HN 0.552 nan 8.250 nan 0.000 0.458 156 A N 3.140 126.020 122.820 0.100 0.000 2.492 156 A HA 0.161 4.481 4.320 0.000 0.000 0.254 156 A C 0.802 178.310 177.584 -0.127 0.000 1.091 156 A CA -0.041 51.881 52.037 -0.192 0.000 0.768 156 A CB -0.644 18.233 19.000 -0.205 0.000 1.028 156 A HN 0.953 nan 8.150 nan 0.000 0.498 157 I N 0.242 120.716 120.570 -0.160 0.000 4.456 157 I HA 0.294 4.464 4.170 0.000 0.000 0.329 157 I C 0.436 176.510 176.117 -0.073 0.000 1.313 157 I CA 0.429 61.681 61.300 -0.079 0.000 1.205 157 I CB 0.179 38.157 38.000 -0.037 0.000 1.179 157 I HN 0.552 nan 8.210 nan 0.000 0.419 158 S N 0.928 116.566 115.700 -0.104 0.000 2.552 158 S HA 0.723 5.193 4.470 0.000 0.000 0.272 158 S C -1.259 173.299 174.600 -0.070 0.000 1.150 158 S CA -0.775 57.389 58.200 -0.060 0.000 0.849 158 S CB 2.001 65.181 63.200 -0.034 0.000 1.113 158 S HN 0.215 nan 8.310 nan 0.000 0.458 159 L N 1.462 122.669 121.223 -0.026 0.000 2.381 159 L HA 0.774 5.114 4.340 0.000 0.000 0.268 159 L C -0.688 176.196 176.870 0.022 0.000 0.997 159 L CA -0.607 54.233 54.840 -0.000 0.000 0.818 159 L CB 2.029 44.101 42.059 0.022 0.000 1.310 159 L HN 0.691 nan 8.230 nan 0.000 0.416 160 E N 1.481 121.705 120.200 0.041 0.000 2.331 160 E HA 0.282 4.632 4.350 0.000 0.000 0.275 160 E C -1.484 175.158 176.600 0.070 0.000 0.895 160 E CA -0.771 55.657 56.400 0.047 0.000 0.753 160 E CB 3.019 32.743 29.700 0.040 0.000 1.216 160 E HN 0.392 nan 8.360 nan 0.000 0.434 161 E N 1.996 122.235 120.200 0.065 0.000 2.167 161 E HA 0.152 4.503 4.350 0.000 0.000 0.284 161 E C -0.851 175.786 176.600 0.063 0.000 1.016 161 E CA -0.197 56.250 56.400 0.078 0.000 0.817 161 E CB 0.332 30.071 29.700 0.065 0.000 1.080 161 E HN 0.372 nan 8.360 nan 0.000 0.397 162 K N 3.805 124.249 120.400 0.073 0.000 3.490 162 K HA -0.150 4.170 4.320 0.000 0.000 0.273 162 K C -2.184 174.439 176.600 0.037 0.000 0.916 162 K CA 0.581 56.895 56.287 0.044 0.000 0.718 162 K CB -1.329 31.180 32.500 0.014 0.000 1.477 162 K HN 0.538 nan 8.250 nan 0.000 0.452 163 P HA -0.000 nan 4.420 nan 0.000 0.275 163 P C 0.949 178.267 177.300 0.030 0.000 1.228 163 P CA -0.162 62.961 63.100 0.038 0.000 0.786 163 P CB 0.757 32.483 31.700 0.044 0.000 0.927 164 L N 1.108 122.345 121.223 0.023 0.000 2.046 164 L HA -0.081 4.259 4.340 0.000 0.000 0.208 164 L C 1.046 177.930 176.870 0.023 0.000 1.077 164 L CA 1.647 56.499 54.840 0.019 0.000 0.747 164 L CB -0.474 41.594 42.059 0.015 0.000 0.896 164 L HN 0.432 nan 8.230 nan 0.000 0.432 165 E N 0.098 120.314 120.200 0.026 0.000 2.489 165 E HA 0.269 4.620 4.350 0.000 0.000 0.232 165 E C -2.281 174.341 176.600 0.036 0.000 0.990 165 E CA -1.939 54.478 56.400 0.029 0.000 0.768 165 E CB 0.887 30.602 29.700 0.025 0.000 1.270 165 E HN 0.047 nan 8.360 nan 0.000 0.423 166 P HA -0.034 nan 4.420 nan 0.000 0.267 166 P C 0.278 177.610 177.300 0.054 0.000 1.200 166 P CA -0.026 63.105 63.100 0.052 0.000 0.772 166 P CB 0.824 32.557 31.700 0.056 0.000 0.855 167 K N 0.261 120.697 120.400 0.060 0.000 2.426 167 K HA 0.110 4.431 4.320 0.000 0.000 0.193 167 K C 0.733 177.392 176.600 0.097 0.000 1.028 167 K CA 0.448 56.775 56.287 0.067 0.000 1.047 167 K CB 0.127 32.658 32.500 0.052 0.000 0.821 167 K HN 0.652 nan 8.250 nan 0.000 0.513 168 S N -1.008 114.759 115.700 0.112 0.000 2.703 168 S HA 0.251 4.722 4.470 0.000 0.000 0.273 168 S C -0.557 174.088 174.600 0.076 0.000 1.178 168 S CA -0.990 57.305 58.200 0.157 0.000 0.838 168 S CB 0.723 64.114 63.200 0.318 0.000 1.178 168 S HN -0.053 nan 8.310 nan 0.000 0.494 169 N N -0.027 118.658 118.700 -0.025 0.000 2.276 169 N HA 0.229 4.970 4.740 0.000 0.000 0.212 169 N C -1.443 173.781 175.510 -0.477 0.000 1.127 169 N CA 0.194 53.041 53.050 -0.339 0.000 0.834 169 N CB -0.109 37.945 38.487 -0.720 0.000 1.014 169 N HN 0.520 nan 8.380 nan 0.000 0.491 170 Y N 0.939 121.250 120.300 0.019 0.000 2.385 170 Y HA 0.454 5.004 4.550 0.000 0.000 0.341 170 Y C 0.473 176.451 175.900 0.131 0.000 0.965 170 Y CA -0.843 57.333 58.100 0.128 0.000 1.180 170 Y CB 1.015 39.671 38.460 0.327 0.000 1.139 170 Y HN -0.052 nan 8.280 nan 0.000 0.502 171 A N 3.232 126.183 122.820 0.220 0.000 2.310 171 A HA 0.613 4.933 4.320 0.000 0.000 0.299 171 A C -0.622 177.025 177.584 0.106 0.000 1.147 171 A CA -0.682 51.463 52.037 0.181 0.000 0.818 171 A CB 0.461 19.529 19.000 0.113 0.000 1.096 171 A HN 0.533 nan 8.150 nan 0.000 0.495 172 V N 3.160 123.123 119.914 0.081 0.000 2.470 172 V HA 0.271 4.391 4.120 0.000 0.000 0.276 172 V C 1.266 177.200 176.094 -0.268 0.000 1.040 172 V CA 0.290 62.585 62.300 -0.008 0.000 1.008 172 V CB 0.387 32.277 31.823 0.112 0.000 0.990 172 V HN 1.106 nan 8.190 nan 0.000 0.477 173 T N 2.130 116.330 114.554 -0.589 0.000 2.754 173 T HA 0.302 4.652 4.350 0.000 0.000 0.286 173 T C 1.150 175.481 174.700 -0.615 0.000 0.997 173 T CA 0.045 61.417 62.100 -1.213 0.000 0.982 173 T CB 1.206 69.145 68.868 -1.550 0.000 1.027 173 T HN 0.807 nan 8.240 nan 0.000 0.529 174 G N 0.224 108.832 108.800 -0.320 0.000 3.375 174 G HA2 0.422 4.382 3.960 0.000 0.000 0.247 174 G HA3 0.422 4.382 3.960 0.000 0.000 0.247 174 G C -0.409 174.402 174.900 -0.149 0.000 1.343 174 G CA -0.248 44.849 45.100 -0.005 0.000 1.368 174 G HN 0.696 nan 8.290 nan 0.000 0.549 175 L N 0.143 120.990 121.223 -0.626 0.000 2.476 175 L HA 0.671 5.011 4.340 0.000 0.000 0.269 175 L C -1.941 174.656 176.870 -0.456 0.000 0.965 175 L CA -1.426 53.191 54.840 -0.370 0.000 0.845 175 L CB 1.279 43.194 42.059 -0.240 0.000 1.259 175 L HN 0.131 nan 8.230 nan 0.000 0.403 176 Y N 4.440 124.715 120.300 -0.041 0.000 2.433 176 Y HA 0.632 5.182 4.550 0.001 0.000 0.337 176 Y C -1.007 174.615 175.900 -0.464 0.000 1.026 176 Y CA -0.772 57.225 58.100 -0.172 0.000 1.037 176 Y CB 1.764 40.205 38.460 -0.033 0.000 1.245 176 Y HN 0.355 nan 8.280 nan 0.000 0.443 177 F N 2.623 122.321 119.950 -0.421 0.000 2.443 177 F HA 0.630 5.157 4.527 0.001 0.000 0.335 177 F C -0.721 174.651 175.800 -0.715 0.000 1.104 177 F CA -1.203 56.567 58.000 -0.384 0.000 1.013 177 F CB 1.036 39.893 39.000 -0.238 0.000 1.136 177 F HN 0.357 nan 8.300 nan 0.000 0.470 178 Y N 0.715 121.050 120.300 0.058 0.000 2.553 178 Y HA 0.306 4.856 4.550 0.001 0.000 0.347 178 Y C -0.069 175.836 175.900 0.009 0.000 1.019 178 Y CA -1.465 56.596 58.100 -0.065 0.000 1.032 178 Y CB 1.452 39.842 38.460 -0.118 0.000 1.284 178 Y HN 0.598 nan 8.280 nan 0.000 0.466 179 D N 0.009 120.518 120.400 0.181 0.000 2.398 179 D HA 0.031 4.671 4.640 0.000 0.000 0.264 179 D C 0.370 176.768 176.300 0.164 0.000 1.263 179 D CA -0.200 53.895 54.000 0.158 0.000 1.037 179 D CB 0.459 41.345 40.800 0.143 0.000 1.101 179 D HN 0.593 nan 8.370 nan 0.000 0.551 180 Q N -1.340 118.525 119.800 0.109 0.000 2.500 180 Q HA -0.073 4.267 4.340 0.000 0.000 0.213 180 Q C 1.746 177.775 176.000 0.048 0.000 0.974 180 Q CA 1.044 56.888 55.803 0.069 0.000 0.918 180 Q CB -0.298 28.466 28.738 0.043 0.000 0.980 180 Q HN 0.499 nan 8.270 nan 0.000 0.505 181 Q N -0.512 119.331 119.800 0.071 0.000 2.472 181 Q HA -0.010 4.331 4.340 0.000 0.000 0.208 181 Q C 1.884 177.828 176.000 -0.093 0.000 0.958 181 Q CA 0.500 56.291 55.803 -0.019 0.000 0.932 181 Q CB 0.088 28.774 28.738 -0.085 0.000 1.007 181 Q HN 0.238 nan 8.270 nan 0.000 0.508 182 V N 0.010 119.879 119.914 -0.075 0.000 2.358 182 V HA -0.214 3.906 4.120 0.000 0.000 0.246 182 V C 1.975 177.890 176.094 -0.298 0.000 1.047 182 V CA 1.353 63.459 62.300 -0.322 0.000 1.035 182 V CB -0.034 31.350 31.823 -0.732 0.000 0.658 182 V HN 0.218 nan 8.190 nan 0.000 0.452 183 V N 0.496 120.335 119.914 -0.126 0.000 2.287 183 V HA -0.244 3.876 4.120 0.000 0.000 0.248 183 V C 2.343 178.406 176.094 -0.052 0.000 1.053 183 V CA 2.522 64.807 62.300 -0.024 0.000 1.027 183 V CB -0.801 31.044 31.823 0.037 0.000 0.646 183 V HN 0.590 nan 8.190 nan 0.000 0.447 184 D N -0.250 120.108 120.400 -0.069 0.000 2.144 184 D HA -0.088 4.552 4.640 0.000 0.000 0.200 184 D C 2.034 178.272 176.300 -0.103 0.000 0.978 184 D CA 1.128 55.085 54.000 -0.072 0.000 0.833 184 D CB -0.193 40.567 40.800 -0.067 0.000 0.961 184 D HN 0.406 nan 8.370 nan 0.000 0.470 185 I N 1.083 121.557 120.570 -0.159 0.000 2.142 185 I HA -0.269 3.902 4.170 0.000 0.000 0.240 185 I C 2.448 178.484 176.117 -0.136 0.000 1.078 185 I CA 1.163 62.353 61.300 -0.184 0.000 1.343 185 I CB -0.217 37.610 38.000 -0.288 0.000 1.046 185 I HN -0.068 nan 8.210 nan 0.000 0.405 186 A N 0.711 123.450 122.820 -0.136 0.000 1.940 186 A HA -0.220 4.100 4.320 0.000 0.000 0.219 186 A C 2.365 179.929 177.584 -0.033 0.000 1.176 186 A CA 1.544 53.540 52.037 -0.069 0.000 0.631 186 A CB -0.626 18.364 19.000 -0.016 0.000 0.814 186 A HN 0.330 nan 8.150 nan 0.000 0.446 187 R N -0.333 120.149 120.500 -0.031 0.000 2.127 187 R HA -0.119 4.221 4.340 0.000 0.000 0.238 187 R C 0.674 176.957 176.300 -0.028 0.000 1.134 187 R CA 1.403 57.491 56.100 -0.021 0.000 0.975 187 R CB -0.289 29.999 30.300 -0.020 0.000 0.865 187 R HN 0.447 nan 8.270 nan 0.000 0.447 188 D N 0.167 120.542 120.400 -0.042 0.000 2.340 188 D HA 0.062 4.702 4.640 0.000 0.000 0.220 188 D C 0.435 176.714 176.300 -0.036 0.000 1.039 188 D CA 0.388 54.364 54.000 -0.040 0.000 0.866 188 D CB 0.175 40.944 40.800 -0.051 0.000 0.913 188 D HN 0.134 nan 8.370 nan 0.000 0.523 189 L N 0.649 121.851 121.223 -0.034 0.000 2.439 189 L HA 0.216 4.556 4.340 0.000 0.000 0.261 189 L C 0.824 177.684 176.870 -0.017 0.000 1.153 189 L CA -0.263 54.560 54.840 -0.027 0.000 0.808 189 L CB 0.727 42.771 42.059 -0.025 0.000 1.126 189 L HN -0.346 nan 8.230 nan 0.000 0.460 190 K N 1.296 121.689 120.400 -0.013 0.000 2.267 190 K HA 0.514 4.834 4.320 0.000 0.000 0.246 190 K C -2.429 174.169 176.600 -0.004 0.000 0.954 190 K CA -2.052 54.231 56.287 -0.008 0.000 0.824 190 K CB 1.521 34.016 32.500 -0.007 0.000 1.167 190 K HN 0.177 nan 8.250 nan 0.000 0.431 191 P HA 0.060 nan 4.420 nan 0.000 0.271 191 P C -0.161 177.141 177.300 0.003 0.000 1.216 191 P CA -0.175 62.927 63.100 0.002 0.000 0.776 191 P CB 0.549 32.251 31.700 0.003 0.000 0.881 192 S N 2.992 118.696 115.700 0.006 0.000 2.634 192 S HA 0.249 4.720 4.470 0.000 0.000 0.261 192 S C -1.631 172.972 174.600 0.006 0.000 1.271 192 S CA -0.890 57.314 58.200 0.007 0.000 0.985 192 S CB -0.242 62.965 63.200 0.012 0.000 0.968 192 S HN 0.213 nan 8.310 nan 0.000 0.568 193 P HA -0.185 nan 4.420 nan 0.000 0.216 193 P C 1.176 178.480 177.300 0.006 0.000 1.157 193 P CA 1.637 64.740 63.100 0.006 0.000 0.880 193 P CB -0.157 31.547 31.700 0.006 0.000 0.791 194 R N -1.192 119.312 120.500 0.007 0.000 2.357 194 R HA 0.202 4.543 4.340 0.000 0.000 0.202 194 R C 1.095 177.398 176.300 0.006 0.000 1.047 194 R CA 0.762 56.866 56.100 0.006 0.000 1.034 194 R CB -1.237 29.067 30.300 0.006 0.000 0.875 194 R HN 0.097 nan 8.270 nan 0.000 0.473 195 G N 0.746 109.550 108.800 0.006 0.000 2.256 195 G HA2 -0.239 3.722 3.960 0.000 0.000 0.272 195 G HA3 -0.239 3.722 3.960 0.000 0.000 0.272 195 G C -0.673 174.231 174.900 0.007 0.000 1.076 195 G CA 0.014 45.117 45.100 0.006 0.000 0.882 195 G HN 0.444 nan 8.290 nan 0.000 0.497 196 E N -0.725 119.480 120.200 0.009 0.000 2.340 196 E HA 0.410 4.761 4.350 0.000 0.000 0.273 196 E C -0.173 176.434 176.600 0.012 0.000 0.891 196 E CA -0.973 55.434 56.400 0.012 0.000 0.757 196 E CB 1.930 31.640 29.700 0.016 0.000 1.231 196 E HN 0.145 nan 8.360 nan 0.000 0.439 197 L N 2.872 124.102 121.223 0.012 0.000 2.312 197 L HA 0.146 4.487 4.340 0.000 0.000 0.287 197 L C 0.076 176.955 176.870 0.016 0.000 1.091 197 L CA -0.135 54.711 54.840 0.010 0.000 0.846 197 L CB 0.269 42.334 42.059 0.010 0.000 1.219 197 L HN 0.254 nan 8.230 nan 0.000 0.439 198 E N 3.572 123.781 120.200 0.016 0.000 2.229 198 E HA 0.027 4.377 4.350 0.000 0.000 0.283 198 E C 0.789 177.400 176.600 0.017 0.000 1.030 198 E CA -0.238 56.176 56.400 0.025 0.000 0.836 198 E CB 2.552 32.270 29.700 0.030 0.000 1.068 198 E HN 0.513 nan 8.360 nan 0.000 0.401 199 I N 2.765 123.345 120.570 0.016 0.000 2.614 199 I HA -0.229 3.941 4.170 0.000 0.000 0.258 199 I C 1.780 177.911 176.117 0.024 0.000 1.189 199 I CA 1.311 62.597 61.300 -0.023 0.000 1.462 199 I CB 0.181 38.097 38.000 -0.140 0.000 1.092 199 I HN 0.421 nan 8.210 nan 0.000 0.442 200 T N 0.378 114.970 114.554 0.063 0.000 2.746 200 T HA -0.167 4.183 4.350 0.000 0.000 0.267 200 T C 1.479 176.215 174.700 0.060 0.000 1.039 200 T CA 1.715 63.866 62.100 0.085 0.000 1.142 200 T CB -0.322 68.600 68.868 0.091 0.000 0.866 200 T HN 0.374 nan 8.240 nan 0.000 0.444 201 D N 0.694 121.115 120.400 0.035 0.000 2.144 201 D HA -0.053 4.588 4.640 0.000 0.000 0.199 201 D C 2.198 178.502 176.300 0.006 0.000 0.984 201 D CA 0.540 54.549 54.000 0.015 0.000 0.834 201 D CB -0.515 40.286 40.800 0.001 0.000 0.955 201 D HN 0.201 nan 8.370 nan 0.000 0.465 202 V N 1.487 121.401 119.914 -0.000 0.000 2.307 202 V HA -0.217 3.903 4.120 0.000 0.000 0.245 202 V C 2.034 178.203 176.094 0.126 0.000 1.045 202 V CA 1.467 63.757 62.300 -0.018 0.000 1.024 202 V CB -0.416 31.334 31.823 -0.120 0.000 0.651 202 V HN 0.173 nan 8.190 nan 0.000 0.449 203 N N 0.146 118.948 118.700 0.169 0.000 2.166 203 N HA -0.183 4.558 4.740 0.000 0.000 0.186 203 N C 1.961 177.575 175.510 0.173 0.000 1.019 203 N CA 1.393 54.585 53.050 0.237 0.000 0.856 203 N CB -0.467 38.136 38.487 0.194 0.000 0.993 203 N HN 0.431 nan 8.380 nan 0.000 0.426 204 R N 0.797 121.355 120.500 0.096 0.000 2.096 204 R HA -0.003 4.337 4.340 0.000 0.000 0.235 204 R C 1.979 178.301 176.300 0.038 0.000 1.127 204 R CA 1.212 57.345 56.100 0.055 0.000 0.968 204 R CB -0.122 30.196 30.300 0.030 0.000 0.861 204 R HN 0.184 nan 8.270 nan 0.000 0.440 205 A N -0.143 122.683 122.820 0.012 0.000 1.902 205 A HA -0.181 4.140 4.320 0.000 0.000 0.217 205 A C 1.836 179.381 177.584 -0.066 0.000 1.181 205 A CA 1.177 53.177 52.037 -0.063 0.000 0.623 205 A CB -0.700 18.216 19.000 -0.140 0.000 0.818 205 A HN 0.473 nan 8.150 nan 0.000 0.443 206 Y N -1.140 119.159 120.300 -0.001 0.000 2.242 206 Y HA -0.113 4.438 4.550 0.000 0.000 0.291 206 Y C 2.239 178.137 175.900 -0.003 0.000 1.137 206 Y CA 1.160 59.264 58.100 0.006 0.000 1.181 206 Y CB -0.257 38.225 38.460 0.037 0.000 0.989 206 Y HN 0.339 nan 8.280 nan 0.000 0.527 207 L N 0.709 122.020 121.223 0.146 0.000 2.042 207 L HA -0.228 4.112 4.340 0.000 0.000 0.210 207 L C 1.817 178.709 176.870 0.037 0.000 1.076 207 L CA 1.916 56.797 54.840 0.068 0.000 0.749 207 L CB -0.594 41.488 42.059 0.038 0.000 0.893 207 L HN 0.205 nan 8.230 nan 0.000 0.432 208 E N -0.846 119.369 120.200 0.024 0.000 2.472 208 E HA -0.138 4.212 4.350 0.000 0.000 0.200 208 E C 1.482 178.081 176.600 -0.001 0.000 1.046 208 E CA 0.402 56.804 56.400 0.003 0.000 0.871 208 E CB 0.033 29.728 29.700 -0.010 0.000 0.806 208 E HN 0.523 nan 8.360 nan 0.000 0.533 209 R N -0.775 119.731 120.500 0.009 0.000 2.472 209 R HA 0.138 4.478 4.340 0.000 0.000 0.279 209 R C 0.808 177.122 176.300 0.025 0.000 0.953 209 R CA 0.368 56.472 56.100 0.005 0.000 1.088 209 R CB 1.074 31.364 30.300 -0.016 0.000 1.197 209 R HN 0.125 nan 8.270 nan 0.000 0.536 210 G N 1.810 110.629 108.800 0.030 0.000 2.198 210 G HA2 -0.319 3.641 3.960 0.000 0.000 0.260 210 G HA3 -0.319 3.641 3.960 0.000 0.000 0.260 210 G C 0.339 175.263 174.900 0.041 0.000 1.025 210 G CA 0.288 45.404 45.100 0.027 0.000 0.769 210 G HN 0.439 nan 8.290 nan 0.000 0.507 211 Q N -1.443 118.406 119.800 0.083 0.000 2.157 211 Q HA 0.457 4.798 4.340 0.000 0.000 0.229 211 Q C 0.134 176.186 176.000 0.085 0.000 0.827 211 Q CA -0.365 55.505 55.803 0.112 0.000 1.055 211 Q CB 1.076 29.938 28.738 0.207 0.000 1.157 211 Q HN 0.422 nan 8.270 nan 0.000 0.482 212 L N 0.859 122.110 121.223 0.046 0.000 2.305 212 L HA 0.428 4.768 4.340 0.000 0.000 0.284 212 L C -0.622 176.208 176.870 -0.067 0.000 1.013 212 L CA -0.261 54.565 54.840 -0.024 0.000 0.819 212 L CB 1.959 44.032 42.059 0.022 0.000 1.227 212 L HN -0.132 nan 8.230 nan 0.000 0.417 213 S N 4.584 120.205 115.700 -0.131 0.000 2.438 213 S HA 0.643 5.113 4.470 0.000 0.000 0.293 213 S C -0.749 173.735 174.600 -0.193 0.000 1.141 213 S CA -0.542 57.569 58.200 -0.149 0.000 1.080 213 S CB 0.578 63.669 63.200 -0.181 0.000 0.978 213 S HN 0.454 nan 8.310 nan 0.000 0.479 214 V N 6.429 126.266 119.914 -0.129 0.000 2.334 214 V HA 0.453 4.573 4.120 0.000 0.000 0.281 214 V C -0.296 175.748 176.094 -0.082 0.000 1.016 214 V CA -0.728 61.505 62.300 -0.113 0.000 0.832 214 V CB 1.391 33.206 31.823 -0.012 0.000 0.999 214 V HN 0.816 nan 8.190 nan 0.000 0.439 215 E N 4.276 124.363 120.200 -0.190 0.000 2.231 215 E HA 0.443 4.793 4.350 0.000 0.000 0.277 215 E C -0.502 176.164 176.600 0.109 0.000 0.999 215 E CA -0.869 55.495 56.400 -0.060 0.000 0.827 215 E CB 2.424 32.072 29.700 -0.087 0.000 1.101 215 E HN 0.341 nan 8.360 nan 0.000 0.393 216 I N 2.522 123.151 120.570 0.098 0.000 2.517 216 I HA 0.048 4.218 4.170 0.000 0.000 0.285 216 I C 0.659 176.936 176.117 0.267 0.000 1.106 216 I CA 0.170 61.559 61.300 0.149 0.000 1.402 216 I CB -0.241 37.766 38.000 0.013 0.000 1.399 216 I HN 0.445 nan 8.210 nan 0.000 0.535 217 M N 6.198 126.009 119.600 0.351 0.000 2.077 217 M HA 0.402 4.882 4.480 0.000 0.000 0.348 217 M C 0.585 177.173 176.300 0.479 0.000 1.252 217 M CA -0.318 55.189 55.300 0.346 0.000 1.096 217 M CB 0.689 33.433 32.600 0.240 0.000 1.568 217 M HN 0.709 nan 8.290 nan 0.000 0.456 218 G N 3.992 113.084 108.800 0.486 0.000 2.614 218 G HA2 0.073 4.034 3.960 0.000 0.000 0.239 218 G HA3 0.073 4.034 3.960 0.000 0.000 0.239 218 G C 0.770 175.836 174.900 0.278 0.000 1.240 218 G CA -0.627 44.663 45.100 0.317 0.000 0.842 218 G HN 0.992 nan 8.290 nan 0.000 0.584 219 R N 0.442 120.995 120.500 0.089 0.000 2.241 219 R HA -0.045 4.296 4.340 0.000 0.000 0.224 219 R C 2.003 178.346 176.300 0.072 0.000 1.101 219 R CA 1.254 57.358 56.100 0.008 0.000 0.995 219 R CB -0.500 29.757 30.300 -0.071 0.000 0.870 219 R HN 0.500 nan 8.270 nan 0.000 0.463 220 G N 0.383 109.202 108.800 0.032 0.000 2.509 220 G HA2 -0.162 3.798 3.960 0.000 0.000 0.218 220 G HA3 -0.162 3.798 3.960 0.000 0.000 0.218 220 G C -0.082 174.767 174.900 -0.085 0.000 1.124 220 G CA 0.117 45.185 45.100 -0.054 0.000 0.776 220 G HN 0.298 nan 8.290 nan 0.000 0.547 221 Y N 0.208 120.616 120.300 0.180 0.000 2.310 221 Y HA 0.543 5.093 4.550 0.001 0.000 0.326 221 Y C 0.530 176.600 175.900 0.284 0.000 1.151 221 Y CA -0.849 57.356 58.100 0.175 0.000 1.195 221 Y CB 1.588 40.143 38.460 0.159 0.000 1.210 221 Y HN 0.091 nan 8.280 nan 0.000 0.483 222 A N 3.327 126.364 122.820 0.360 0.000 2.274 222 A HA 0.459 4.779 4.320 0.000 0.000 0.309 222 A C -1.771 175.787 177.584 -0.045 0.000 1.226 222 A CA -0.437 51.695 52.037 0.157 0.000 0.853 222 A CB 0.060 19.043 19.000 -0.028 0.000 1.146 222 A HN 0.805 nan 8.150 nan 0.000 0.518 223 W N 4.835 125.817 121.300 -0.531 0.000 2.587 223 W HA 0.627 5.287 4.660 -0.000 0.000 0.324 223 W C -2.098 174.056 176.519 -0.609 0.000 1.008 223 W CA -0.896 55.949 57.345 -0.834 0.000 1.265 223 W CB 0.725 29.430 29.460 -1.258 0.000 1.328 223 W HN 0.550 nan 8.180 nan 0.000 0.432 224 L N 6.475 127.163 121.223 -0.891 0.000 2.333 224 L HA 0.597 4.937 4.340 0.000 0.000 0.269 224 L C -0.155 176.222 176.870 -0.820 0.000 1.010 224 L CA -0.982 53.361 54.840 -0.830 0.000 0.818 224 L CB 2.111 43.834 42.059 -0.560 0.000 1.306 224 L HN 0.481 nan 8.230 nan 0.000 0.430 225 D N -0.711 119.304 120.400 -0.642 0.000 2.738 225 D HA 0.165 4.805 4.640 0.000 0.000 0.237 225 D C -0.312 175.849 176.300 -0.232 0.000 1.123 225 D CA -0.472 53.302 54.000 -0.376 0.000 0.856 225 D CB 2.418 43.053 40.800 -0.275 0.000 1.552 225 D HN 0.545 nan 8.370 nan 0.000 0.480 226 T N -0.955 113.510 114.554 -0.148 0.000 3.268 226 T HA 0.333 4.684 4.350 0.000 0.000 0.244 226 T C 1.412 176.066 174.700 -0.077 0.000 0.915 226 T CA -0.162 61.873 62.100 -0.108 0.000 0.935 226 T CB -0.240 68.580 68.868 -0.080 0.000 1.110 226 T HN 0.504 nan 8.240 nan 0.000 0.573 227 G N 1.619 110.368 108.800 -0.086 0.000 2.534 227 G HA2 0.161 4.121 3.960 0.000 0.000 0.217 227 G HA3 0.161 4.121 3.960 0.000 0.000 0.217 227 G C 0.764 175.587 174.900 -0.128 0.000 1.128 227 G CA 0.719 45.768 45.100 -0.086 0.000 0.784 227 G HN 0.775 nan 8.290 nan 0.000 0.542 228 T N -4.539 109.938 114.554 -0.128 0.000 2.926 228 T HA 0.427 4.778 4.350 0.000 0.000 0.289 228 T C 0.977 175.623 174.700 -0.090 0.000 1.054 228 T CA -0.697 61.300 62.100 -0.173 0.000 1.015 228 T CB 1.590 70.386 68.868 -0.120 0.000 1.167 228 T HN 0.074 nan 8.240 nan 0.000 0.526 229 H N 0.692 119.744 119.070 -0.029 0.000 2.321 229 H HA -0.055 4.501 4.556 0.000 0.000 0.300 229 H C 1.539 176.852 175.328 -0.026 0.000 1.087 229 H CA 1.962 57.998 56.048 -0.021 0.000 1.319 229 H CB -0.305 29.450 29.762 -0.011 0.000 1.379 229 H HN 0.656 nan 8.280 nan 0.000 0.501 230 D N 0.302 120.765 120.400 0.103 0.000 2.117 230 D HA -0.122 4.518 4.640 0.000 0.000 0.197 230 D C 2.362 178.660 176.300 -0.004 0.000 0.987 230 D CA 1.761 55.783 54.000 0.037 0.000 0.829 230 D CB -0.303 40.506 40.800 0.015 0.000 0.961 230 D HN 0.421 nan 8.370 nan 0.000 0.460 231 S N 0.136 115.816 115.700 -0.033 0.000 2.428 231 S HA -0.081 4.389 4.470 0.000 0.000 0.230 231 S C 1.959 176.514 174.600 -0.074 0.000 1.014 231 S CA 0.242 58.398 58.200 -0.074 0.000 0.957 231 S CB -0.355 62.778 63.200 -0.113 0.000 0.784 231 S HN 0.177 nan 8.310 nan 0.000 0.499 232 L N 1.237 122.437 121.223 -0.038 0.000 2.017 232 L HA 0.128 4.468 4.340 0.000 0.000 0.208 232 L C 2.223 179.085 176.870 -0.014 0.000 1.073 232 L CA 1.562 56.386 54.840 -0.027 0.000 0.745 232 L CB -1.075 40.992 42.059 0.013 0.000 0.894 232 L HN 0.390 nan 8.230 nan 0.000 0.432 233 L N -0.046 121.180 121.223 0.005 0.000 2.012 233 L HA -0.223 4.118 4.340 0.000 0.000 0.210 233 L C 2.405 179.272 176.870 -0.005 0.000 1.073 233 L CA 1.928 56.773 54.840 0.008 0.000 0.748 233 L CB -0.920 41.146 42.059 0.012 0.000 0.891 233 L HN 0.441 nan 8.230 nan 0.000 0.431 234 E N -0.549 119.639 120.200 -0.020 0.000 2.085 234 E HA -0.247 4.104 4.350 0.000 0.000 0.194 234 E C 2.127 178.713 176.600 -0.023 0.000 0.994 234 E CA 1.253 57.639 56.400 -0.024 0.000 0.801 234 E CB -0.297 29.373 29.700 -0.049 0.000 0.743 234 E HN 0.681 nan 8.360 nan 0.000 0.453 235 A N 0.996 123.773 122.820 -0.071 0.000 1.930 235 A HA -0.074 4.246 4.320 0.000 0.000 0.217 235 A C 2.388 179.966 177.584 -0.010 0.000 1.175 235 A CA 1.595 53.577 52.037 -0.090 0.000 0.627 235 A CB -0.999 17.895 19.000 -0.176 0.000 0.815 235 A HN 0.365 nan 8.150 nan 0.000 0.443 236 G N -0.582 108.217 108.800 -0.001 0.000 2.459 236 G HA2 -0.267 3.694 3.960 0.000 0.000 0.217 236 G HA3 -0.267 3.694 3.960 0.000 0.000 0.217 236 G C 1.595 176.474 174.900 -0.035 0.000 1.183 236 G CA 1.047 46.173 45.100 0.044 0.000 0.776 236 G HN 0.634 nan 8.290 nan 0.000 0.552 237 Q N -0.861 118.920 119.800 -0.032 0.000 2.124 237 Q HA -0.075 4.265 4.340 0.000 0.000 0.202 237 Q C 2.234 178.182 176.000 -0.088 0.000 0.977 237 Q CA 1.141 56.894 55.803 -0.084 0.000 0.850 237 Q CB -0.275 28.443 28.738 -0.034 0.000 0.901 237 Q HN 0.509 nan 8.270 nan 0.000 0.429 238 F N 1.400 121.253 119.950 -0.162 0.000 2.051 238 F HA -0.261 4.266 4.527 0.000 0.000 0.296 238 F C 1.948 177.618 175.800 -0.215 0.000 1.122 238 F CA 1.211 59.111 58.000 -0.166 0.000 1.201 238 F CB -0.110 38.803 39.000 -0.145 0.000 0.978 238 F HN -0.017 nan 8.300 nan 0.000 0.472 239 I N 0.764 121.324 120.570 -0.016 0.000 2.163 239 I HA -0.309 3.861 4.170 0.000 0.000 0.243 239 I C 2.752 178.680 176.117 -0.315 0.000 1.085 239 I CA 1.561 62.794 61.300 -0.111 0.000 1.347 239 I CB -2.203 35.863 38.000 0.111 0.000 1.044 239 I HN 0.258 nan 8.210 nan 0.000 0.408 240 A N 0.383 122.845 122.820 -0.596 0.000 1.883 240 A HA -0.220 4.101 4.320 0.000 0.000 0.217 240 A C 2.460 179.751 177.584 -0.487 0.000 1.186 240 A CA 2.561 53.989 52.037 -1.015 0.000 0.624 240 A CB -1.130 17.084 19.000 -1.311 0.000 0.822 240 A HN 0.419 nan 8.150 nan 0.000 0.444 241 T N 0.435 114.756 114.554 -0.388 0.000 2.708 241 T HA -0.104 4.247 4.350 0.000 0.000 0.266 241 T C 1.841 176.364 174.700 -0.296 0.000 1.037 241 T CA 1.562 63.481 62.100 -0.302 0.000 1.146 241 T CB -0.424 68.266 68.868 -0.297 0.000 0.865 241 T HN 0.372 nan 8.240 nan 0.000 0.435 242 L N 0.612 121.598 121.223 -0.395 0.000 1.994 242 L HA -0.121 4.219 4.340 0.000 0.000 0.208 242 L C 2.796 179.550 176.870 -0.192 0.000 1.071 242 L CA 1.552 56.194 54.840 -0.331 0.000 0.745 242 L CB -0.569 41.205 42.059 -0.475 0.000 0.892 242 L HN 0.312 nan 8.230 nan 0.000 0.431 243 E N 0.160 120.256 120.200 -0.173 0.000 2.077 243 E HA -0.224 4.127 4.350 0.000 0.000 0.193 243 E C 1.886 178.451 176.600 -0.058 0.000 0.989 243 E CA 1.607 57.958 56.400 -0.082 0.000 0.800 243 E CB -0.204 29.491 29.700 -0.008 0.000 0.746 243 E HN 0.562 nan 8.360 nan 0.000 0.452 244 N N 0.089 118.740 118.700 -0.082 0.000 2.331 244 N HA -0.124 4.616 4.740 0.000 0.000 0.180 244 N C 1.820 177.301 175.510 -0.049 0.000 1.019 244 N CA 0.404 53.424 53.050 -0.049 0.000 0.881 244 N CB 0.080 38.528 38.487 -0.065 0.000 0.972 244 N HN -0.079 nan 8.380 nan 0.000 0.435 245 R N 1.433 121.890 120.500 -0.073 0.000 2.062 245 R HA 0.034 4.375 4.340 0.000 0.000 0.229 245 R C 1.690 177.974 176.300 -0.026 0.000 1.128 245 R CA 1.631 57.699 56.100 -0.054 0.000 0.960 245 R CB -0.147 30.108 30.300 -0.074 0.000 0.855 245 R HN 0.284 nan 8.270 nan 0.000 0.432 246 Q N -1.268 118.518 119.800 -0.023 0.000 2.302 246 Q HA 0.196 4.537 4.340 0.000 0.000 0.202 246 Q C 0.715 176.733 176.000 0.031 0.000 0.936 246 Q CA 0.627 56.436 55.803 0.010 0.000 0.886 246 Q CB 0.500 29.250 28.738 0.019 0.000 0.986 246 Q HN 0.593 nan 8.270 nan 0.000 0.487 247 G N 1.371 110.185 108.800 0.024 0.000 2.179 247 G HA2 -0.271 3.690 3.960 0.000 0.000 0.257 247 G HA3 -0.271 3.690 3.960 0.000 0.000 0.257 247 G C -0.166 174.809 174.900 0.124 0.000 1.010 247 G CA 0.280 45.413 45.100 0.056 0.000 0.736 247 G HN 0.199 nan 8.290 nan 0.000 0.513 248 L N -1.012 120.263 121.223 0.087 0.000 2.341 248 L HA 0.614 4.954 4.340 0.000 0.000 0.267 248 L C 0.371 177.202 176.870 -0.065 0.000 1.009 248 L CA -1.099 53.837 54.840 0.161 0.000 0.819 248 L CB 1.930 44.080 42.059 0.153 0.000 1.323 248 L HN -0.029 nan 8.230 nan 0.000 0.425 249 K N 1.090 121.358 120.400 -0.220 0.000 2.138 249 K HA 0.534 4.854 4.320 0.000 0.000 0.263 249 K C -1.025 175.557 176.600 -0.030 0.000 0.965 249 K CA -0.762 55.358 56.287 -0.279 0.000 0.868 249 K CB 2.454 34.524 32.500 -0.717 0.000 1.083 249 K HN 0.211 nan 8.250 nan 0.000 0.443 250 V N 2.053 121.987 119.914 0.032 0.000 2.546 250 V HA 0.204 4.325 4.120 0.000 0.000 0.284 250 V C 0.510 176.642 176.094 0.063 0.000 1.050 250 V CA -0.038 62.339 62.300 0.127 0.000 0.981 250 V CB 0.791 32.739 31.823 0.208 0.000 0.990 250 V HN 1.044 nan 8.190 nan 0.000 0.474 251 A N 3.612 126.480 122.820 0.081 0.000 2.739 251 A HA -0.202 4.118 4.320 0.000 0.000 0.296 251 A C 0.331 177.873 177.584 -0.069 0.000 1.488 251 A CA 0.507 52.528 52.037 -0.028 0.000 0.746 251 A CB -2.100 16.758 19.000 -0.238 0.000 1.047 251 A HN 0.831 nan 8.150 nan 0.000 0.477 252 C N 0.507 119.790 119.300 -0.028 0.000 2.225 252 C HA 0.436 4.897 4.460 0.000 0.000 0.328 252 C C -0.159 174.715 174.990 -0.194 0.000 1.187 252 C CA -0.603 58.399 59.018 -0.026 0.000 1.665 252 C CB 0.360 28.079 27.740 -0.035 0.000 2.253 252 C HN 0.599 nan 8.230 nan 0.000 0.497 253 P HA -0.121 nan 4.420 nan 0.000 0.216 253 P C 1.115 178.043 177.300 -0.619 0.000 1.150 253 P CA 1.381 64.092 63.100 -0.649 0.000 0.837 253 P CB 0.281 31.203 31.700 -1.296 0.000 0.786 254 E N -0.239 119.560 120.200 -0.668 0.000 2.110 254 E HA -0.212 4.138 4.350 0.000 0.000 0.193 254 E C 2.036 178.540 176.600 -0.160 0.000 0.988 254 E CA 1.149 57.302 56.400 -0.411 0.000 0.804 254 E CB -0.724 28.848 29.700 -0.213 0.000 0.745 254 E HN 0.444 nan 8.360 nan 0.000 0.458 255 E N 0.503 120.631 120.200 -0.119 0.000 2.072 255 E HA -0.170 4.181 4.350 0.000 0.000 0.191 255 E C 1.972 178.551 176.600 -0.036 0.000 0.985 255 E CA 0.901 57.283 56.400 -0.030 0.000 0.801 255 E CB -0.068 29.637 29.700 0.009 0.000 0.750 255 E HN 0.252 nan 8.360 nan 0.000 0.452 256 I N 0.987 121.495 120.570 -0.102 0.000 2.202 256 I HA -0.231 3.939 4.170 0.000 0.000 0.242 256 I C 2.571 178.547 176.117 -0.235 0.000 1.091 256 I CA 1.042 62.248 61.300 -0.158 0.000 1.368 256 I CB -0.275 37.642 38.000 -0.138 0.000 1.058 256 I HN 0.198 nan 8.210 nan 0.000 0.410 257 A N -0.031 122.713 122.820 -0.128 0.000 1.933 257 A HA -0.289 4.031 4.320 0.000 0.000 0.218 257 A C 2.291 179.866 177.584 -0.014 0.000 1.175 257 A CA 1.636 53.661 52.037 -0.019 0.000 0.628 257 A CB -0.969 18.163 19.000 0.220 0.000 0.814 257 A HN 0.538 nan 8.150 nan 0.000 0.444 258 Y N 0.416 120.653 120.300 -0.105 0.000 2.263 258 Y HA -0.088 4.463 4.550 0.000 0.000 0.292 258 Y C 2.398 178.214 175.900 -0.141 0.000 1.130 258 Y CA 1.665 59.713 58.100 -0.087 0.000 1.179 258 Y CB -0.276 38.136 38.460 -0.081 0.000 0.998 258 Y HN 0.244 nan 8.280 nan 0.000 0.532 259 R N -0.393 119.939 120.500 -0.280 0.000 2.115 259 R HA -0.098 4.242 4.340 0.000 0.000 0.226 259 R C 1.826 177.889 176.300 -0.396 0.000 1.100 259 R CA 1.155 57.032 56.100 -0.373 0.000 0.980 259 R CB -0.109 30.041 30.300 -0.250 0.000 0.875 259 R HN 0.416 nan 8.270 nan 0.000 0.445 260 Q N 0.483 119.980 119.800 -0.505 0.000 2.444 260 Q HA 0.011 4.351 4.340 0.000 0.000 0.206 260 Q C 0.116 175.829 176.000 -0.478 0.000 0.948 260 Q CA 0.399 55.788 55.803 -0.690 0.000 0.946 260 Q CB 0.421 28.250 28.738 -1.516 0.000 1.027 260 Q HN 0.224 nan 8.270 nan 0.000 0.513 261 K N -1.723 118.508 120.400 -0.281 0.000 3.339 261 K HA -0.162 4.159 4.320 0.000 0.000 0.299 261 K C 0.207 176.940 176.600 0.221 0.000 1.270 261 K CA 0.578 56.838 56.287 -0.046 0.000 0.875 261 K CB -1.372 31.106 32.500 -0.037 0.000 1.298 261 K HN 0.216 nan 8.250 nan 0.000 0.485 262 W N 0.693 122.013 121.300 0.033 0.000 2.518 262 W HA 0.220 4.881 4.660 0.001 0.000 0.273 262 W C 1.237 177.811 176.519 0.092 0.000 1.247 262 W CA 0.569 57.951 57.345 0.062 0.000 1.288 262 W CB -0.206 29.297 29.460 0.071 0.000 1.107 262 W HN 0.250 nan 8.180 nan 0.000 0.586 263 I N -0.999 119.769 120.570 0.329 0.000 2.892 263 I HA 0.498 4.668 4.170 0.000 0.000 0.306 263 I C -0.426 175.850 176.117 0.264 0.000 1.078 263 I CA -1.255 60.204 61.300 0.265 0.000 1.032 263 I CB 2.079 40.237 38.000 0.264 0.000 1.229 263 I HN -0.273 nan 8.210 nan 0.000 0.435 264 D N 3.046 123.574 120.400 0.213 0.000 2.487 264 D HA 0.556 5.196 4.640 0.000 0.000 0.262 264 D C 1.054 177.474 176.300 0.200 0.000 1.130 264 D CA -0.389 53.747 54.000 0.227 0.000 1.038 264 D CB 1.212 42.097 40.800 0.141 0.000 1.142 264 D HN 0.677 nan 8.370 nan 0.000 0.575 265 A N -0.038 122.899 122.820 0.196 0.000 1.908 265 A HA -0.033 4.287 4.320 0.000 0.000 0.218 265 A C 2.142 179.707 177.584 -0.031 0.000 1.181 265 A CA 2.525 54.583 52.037 0.035 0.000 0.627 265 A CB -1.471 17.582 19.000 0.088 0.000 0.818 265 A HN 0.680 nan 8.150 nan 0.000 0.445 266 A N -1.024 121.809 122.820 0.021 0.000 1.930 266 A HA -0.163 4.157 4.320 0.000 0.000 0.217 266 A C 2.102 179.696 177.584 0.017 0.000 1.175 266 A CA 1.643 53.688 52.037 0.014 0.000 0.627 266 A CB -0.463 18.555 19.000 0.030 0.000 0.815 266 A HN 0.647 nan 8.150 nan 0.000 0.443 267 Q N -1.124 118.700 119.800 0.040 0.000 2.079 267 Q HA -0.093 4.247 4.340 0.000 0.000 0.200 267 Q C 2.051 178.074 176.000 0.037 0.000 0.974 267 Q CA 1.361 57.200 55.803 0.062 0.000 0.840 267 Q CB -0.288 28.513 28.738 0.105 0.000 0.898 267 Q HN 0.575 nan 8.270 nan 0.000 0.430 268 L N 1.011 122.214 121.223 -0.033 0.000 2.083 268 L HA -0.197 4.144 4.340 0.000 0.000 0.209 268 L C 2.109 178.926 176.870 -0.088 0.000 1.083 268 L CA 1.999 56.770 54.840 -0.116 0.000 0.752 268 L CB -0.354 41.471 42.059 -0.390 0.000 0.899 268 L HN 0.142 nan 8.230 nan 0.000 0.433 269 E N -0.158 119.993 120.200 -0.081 0.000 2.072 269 E HA -0.251 4.099 4.350 0.000 0.000 0.191 269 E C 2.295 178.891 176.600 -0.006 0.000 0.985 269 E CA 1.477 57.846 56.400 -0.052 0.000 0.801 269 E CB -0.284 29.388 29.700 -0.046 0.000 0.750 269 E HN 0.439 nan 8.360 nan 0.000 0.452 270 K N -0.007 120.401 120.400 0.012 0.000 2.152 270 K HA -0.140 4.181 4.320 0.000 0.000 0.206 270 K C 2.013 178.649 176.600 0.061 0.000 1.048 270 K CA 1.350 57.658 56.287 0.036 0.000 0.933 270 K CB -0.122 32.402 32.500 0.041 0.000 0.721 270 K HN 0.238 nan 8.250 nan 0.000 0.447 271 L N -0.069 121.201 121.223 0.079 0.000 2.109 271 L HA -0.067 4.274 4.340 0.000 0.000 0.207 271 L C 2.559 179.503 176.870 0.122 0.000 1.086 271 L CA 0.905 55.826 54.840 0.134 0.000 0.760 271 L CB -0.427 41.751 42.059 0.199 0.000 0.910 271 L HN 0.179 nan 8.230 nan 0.000 0.437 272 A N 0.361 123.225 122.820 0.074 0.000 1.933 272 A HA -0.171 4.149 4.320 0.000 0.000 0.218 272 A C 2.588 180.213 177.584 0.068 0.000 1.175 272 A CA 1.602 53.681 52.037 0.068 0.000 0.628 272 A CB -0.706 18.300 19.000 0.009 0.000 0.814 272 A HN 0.373 nan 8.150 nan 0.000 0.444 273 A N 0.664 123.514 122.820 0.050 0.000 1.894 273 A HA -0.193 4.127 4.320 0.000 0.000 0.220 273 A C 0.309 177.924 177.584 0.051 0.000 1.237 273 A CA 2.264 54.327 52.037 0.042 0.000 0.660 273 A CB -1.912 17.110 19.000 0.036 0.000 0.835 273 A HN 0.522 nan 8.150 nan 0.000 0.461 274 P HA 0.062 nan 4.420 nan 0.000 0.241 274 P C 0.674 178.012 177.300 0.064 0.000 1.191 274 P CA 0.727 63.861 63.100 0.056 0.000 0.771 274 P CB -0.026 31.709 31.700 0.058 0.000 0.929 275 L N -1.495 119.781 121.223 0.088 0.000 2.808 275 L HA 0.350 4.690 4.340 0.000 0.000 0.246 275 L C 2.159 179.087 176.870 0.097 0.000 1.153 275 L CA -0.004 54.899 54.840 0.105 0.000 0.956 275 L CB -0.333 41.836 42.059 0.182 0.000 1.270 275 L HN -0.175 nan 8.230 nan 0.000 0.528 276 A N 0.255 123.117 122.820 0.070 0.000 2.070 276 A HA -0.137 4.183 4.320 0.000 0.000 0.220 276 A C 2.069 179.680 177.584 0.046 0.000 1.159 276 A CA 1.337 53.407 52.037 0.054 0.000 0.656 276 A CB -0.127 18.896 19.000 0.038 0.000 0.800 276 A HN 0.165 nan 8.150 nan 0.000 0.453 277 K N 0.221 120.647 120.400 0.042 0.000 2.400 277 K HA 0.027 4.348 4.320 0.000 0.000 0.194 277 K C 0.211 176.832 176.600 0.036 0.000 1.033 277 K CA 0.655 56.962 56.287 0.032 0.000 1.021 277 K CB -0.450 32.064 32.500 0.023 0.000 0.808 277 K HN 0.874 nan 8.250 nan 0.000 0.505 278 N N -1.986 116.745 118.700 0.051 0.000 2.525 278 N HA 0.269 5.010 4.740 0.000 0.000 0.288 278 N C 1.225 176.782 175.510 0.078 0.000 1.242 278 N CA -0.333 52.749 53.050 0.052 0.000 0.905 278 N CB 0.302 38.814 38.487 0.042 0.000 1.258 278 N HN -0.173 nan 8.380 nan 0.000 0.551 279 G N -1.049 107.794 108.800 0.072 0.000 2.450 279 G HA2 -0.316 3.644 3.960 0.000 0.000 0.220 279 G HA3 -0.316 3.644 3.960 0.000 0.000 0.220 279 G C 0.933 175.906 174.900 0.122 0.000 1.130 279 G CA 0.743 45.891 45.100 0.080 0.000 0.760 279 G HN 0.632 nan 8.290 nan 0.000 0.557 280 Y N 1.546 121.861 120.300 0.026 0.000 2.114 280 Y HA -0.014 4.537 4.550 0.001 0.000 0.284 280 Y C 2.865 178.831 175.900 0.110 0.000 1.143 280 Y CA 1.774 59.906 58.100 0.053 0.000 1.135 280 Y CB -0.412 38.064 38.460 0.026 0.000 0.980 280 Y HN 0.143 nan 8.280 nan 0.000 0.499 281 G N -0.821 108.135 108.800 0.260 0.000 2.422 281 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 281 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 281 G C 1.398 176.347 174.900 0.082 0.000 1.146 281 G CA 0.903 46.100 45.100 0.162 0.000 0.769 281 G HN 0.463 nan 8.290 nan 0.000 0.547 282 Q N -1.059 118.791 119.800 0.083 0.000 2.119 282 Q HA -0.107 4.234 4.340 0.000 0.000 0.201 282 Q C 2.178 178.203 176.000 0.042 0.000 0.972 282 Q CA 1.259 57.093 55.803 0.051 0.000 0.847 282 Q CB -0.326 28.445 28.738 0.055 0.000 0.903 282 Q HN 0.614 nan 8.270 nan 0.000 0.433 283 Y N 1.261 121.514 120.300 -0.077 0.000 2.097 283 Y HA -0.265 4.285 4.550 0.000 0.000 0.282 283 Y C 1.745 177.559 175.900 -0.144 0.000 1.152 283 Y CA 1.554 59.579 58.100 -0.125 0.000 1.136 283 Y CB -0.236 38.104 38.460 -0.200 0.000 0.975 283 Y HN 0.025 nan 8.280 nan 0.000 0.498 284 L N 0.010 121.161 121.223 -0.121 0.000 2.042 284 L HA -0.270 4.070 4.340 0.000 0.000 0.210 284 L C 2.458 179.195 176.870 -0.223 0.000 1.076 284 L CA 1.816 56.528 54.840 -0.214 0.000 0.749 284 L CB -0.600 41.405 42.059 -0.089 0.000 0.893 284 L HN 0.209 nan 8.230 nan 0.000 0.432 285 K N 0.076 120.395 120.400 -0.136 0.000 2.057 285 K HA -0.148 4.172 4.320 0.000 0.000 0.207 285 K C 2.187 178.696 176.600 -0.151 0.000 1.049 285 K CA 1.202 57.414 56.287 -0.124 0.000 0.931 285 K CB -0.162 32.299 32.500 -0.065 0.000 0.714 285 K HN 0.331 nan 8.250 nan 0.000 0.440 286 R N 1.013 121.415 120.500 -0.162 0.000 2.105 286 R HA -0.102 4.238 4.340 0.000 0.000 0.239 286 R C 2.260 178.432 176.300 -0.212 0.000 1.135 286 R CA 1.098 57.100 56.100 -0.164 0.000 0.967 286 R CB -0.601 29.610 30.300 -0.149 0.000 0.861 286 R HN 0.170 nan 8.270 nan 0.000 0.442 287 L N 0.855 121.889 121.223 -0.315 0.000 2.447 287 L HA -0.161 4.179 4.340 0.000 0.000 0.225 287 L C 2.018 178.797 176.870 -0.151 0.000 1.148 287 L CA 0.847 55.523 54.840 -0.273 0.000 0.808 287 L CB -0.306 41.545 42.059 -0.347 0.000 0.928 287 L HN 0.237 nan 8.230 nan 0.000 0.448 288 L N -0.944 120.177 121.223 -0.170 0.000 2.270 288 L HA -0.076 4.265 4.340 0.000 0.000 0.210 288 L C 2.432 179.271 176.870 -0.052 0.000 1.104 288 L CA 1.372 56.143 54.840 -0.114 0.000 0.804 288 L CB -0.323 41.651 42.059 -0.141 0.000 0.937 288 L HN 0.353 nan 8.230 nan 0.000 0.450 289 T N -4.591 109.920 114.554 -0.070 0.000 3.023 289 T HA 0.089 4.439 4.350 0.000 0.000 0.253 289 T C 0.533 175.199 174.700 -0.058 0.000 1.038 289 T CA -0.276 61.792 62.100 -0.053 0.000 0.962 289 T CB 0.332 69.168 68.868 -0.053 0.000 1.018 289 T HN 0.165 nan 8.240 nan 0.000 0.521 290 E N 1.016 121.169 120.200 -0.078 0.000 2.222 290 E HA 0.402 4.752 4.350 0.000 0.000 0.267 290 E C -1.229 175.296 176.600 -0.126 0.000 0.884 290 E CA -0.588 55.755 56.400 -0.094 0.000 0.764 290 E CB 1.845 31.483 29.700 -0.104 0.000 1.169 290 E HN 0.062 nan 8.360 nan 0.000 0.413 291 T N 2.754 117.208 114.554 -0.167 0.000 2.749 291 T HA 0.272 4.622 4.350 0.000 0.000 0.295 291 T C -0.609 173.822 174.700 -0.449 0.000 0.936 291 T CA -0.305 61.621 62.100 -0.290 0.000 1.060 291 T CB 0.668 69.347 68.868 -0.316 0.000 0.904 291 T HN 0.173 nan 8.240 nan 0.000 0.500 292 V N 5.521 125.192 119.914 -0.405 0.000 2.378 292 V HA 0.379 4.499 4.120 0.000 0.000 0.288 292 V C -0.604 175.292 176.094 -0.330 0.000 1.016 292 V CA -1.011 61.096 62.300 -0.322 0.000 0.840 292 V CB 0.533 32.271 31.823 -0.141 0.000 0.994 292 V HN 0.810 nan 8.190 nan 0.000 0.431 293 Y N 0.000 120.303 120.300 0.005 0.000 2.660 293 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 293 Y CA 0.000 58.104 58.100 0.007 0.000 1.940 293 Y CB 0.000 38.468 38.460 0.014 0.000 1.050 293 Y HN 0.000 nan 8.280 nan 0.000 0.758