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 3dnp_1_A DATA FIRST_RESID 3 DATA SEQUENCE KQLLALNIDG ALLRSNGKIH QATKDAIEYV KKKGIYVTLV TNRHFRSAQK DATA SEQUENCE IAKSLKLDAK LITHSGAYIA EKIDAPFFEK RISDDHTFNI VQVLESYQCN DATA SEQUENCE IRLLHEKYSI GNKKKVNSNL LGKALIHPSD PIFYPVQFVE SLSDLLXDEP DATA SEQUENCE VSAPVIEVYT EHDIQHDITE TITKAFPAVD VIRVNDEKLN IVPKGVSKEA DATA SEQUENCE GLALVASELG LSXDDVVAIG HQYDDLPXIE LAGLGVAXGN AVPEIKRKAD DATA SEQUENCE WVTRSNDEQG VAYXXKEYFR XQQRK 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.619 176.600 0.031 0.000 0.988 3 K CA 0.000 56.312 56.287 0.042 0.000 0.838 3 K CB 0.000 32.423 32.500 -0.128 0.000 1.064 4 Q N 0.417 120.214 119.800 -0.005 0.000 2.179 4 Q HA 0.338 4.678 4.340 -0.000 0.000 0.244 4 Q C -0.216 175.794 176.000 0.017 0.000 0.808 4 Q CA -0.053 55.761 55.803 0.019 0.000 0.955 4 Q CB 1.530 30.277 28.738 0.015 0.000 1.141 4 Q HN 0.401 nan 8.270 nan 0.000 0.485 5 L N 1.311 122.521 121.223 -0.022 0.000 2.431 5 L HA 0.524 4.864 4.340 -0.000 0.000 0.266 5 L C -1.925 174.918 176.870 -0.045 0.000 0.978 5 L CA -1.124 53.721 54.840 0.008 0.000 0.822 5 L CB 2.017 44.064 42.059 -0.021 0.000 1.310 5 L HN -0.013 nan 8.230 nan 0.000 0.409 6 L N 5.067 126.279 121.223 -0.018 0.000 2.319 6 L HA 0.854 5.194 4.340 -0.000 0.000 0.281 6 L C -0.771 176.083 176.870 -0.026 0.000 1.005 6 L CA -0.086 54.709 54.840 -0.074 0.000 0.828 6 L CB 1.470 43.467 42.059 -0.102 0.000 1.227 6 L HN 0.628 nan 8.230 nan 0.000 0.415 7 A N 5.475 128.271 122.820 -0.040 0.000 2.303 7 A HA 0.783 5.103 4.320 -0.000 0.000 0.320 7 A C -1.436 176.127 177.584 -0.035 0.000 1.192 7 A CA -0.438 51.590 52.037 -0.016 0.000 0.821 7 A CB 0.822 19.819 19.000 -0.005 0.000 1.188 7 A HN 0.598 nan 8.150 nan 0.000 0.492 8 L N 2.409 123.615 121.223 -0.029 0.000 2.365 8 L HA 0.357 4.696 4.340 -0.000 0.000 0.273 8 L C 0.260 177.115 176.870 -0.025 0.000 1.000 8 L CA -0.185 54.632 54.840 -0.039 0.000 0.819 8 L CB 1.727 43.755 42.059 -0.052 0.000 1.284 8 L HN 0.846 nan 8.230 nan 0.000 0.418 9 N N 2.502 121.194 118.700 -0.014 0.000 2.381 9 N HA 0.193 4.933 4.740 -0.000 0.000 0.241 9 N C 0.852 176.329 175.510 -0.055 0.000 1.279 9 N CA -0.162 52.886 53.050 -0.003 0.000 0.896 9 N CB 1.196 39.715 38.487 0.052 0.000 1.118 9 N HN 0.517 nan 8.380 nan 0.000 0.438 10 I N -0.050 120.481 120.570 -0.065 0.000 2.490 10 I HA -0.068 4.102 4.170 -0.000 0.000 0.234 10 I C 0.340 176.380 176.117 -0.128 0.000 1.066 10 I CA 0.597 61.834 61.300 -0.105 0.000 1.405 10 I CB -0.120 37.800 38.000 -0.134 0.000 1.191 10 I HN 0.469 nan 8.210 nan 0.000 0.433 11 D N 1.566 121.901 120.400 -0.109 0.000 2.455 11 D HA 0.104 4.744 4.640 -0.000 0.000 0.241 11 D C 0.931 176.999 176.300 -0.385 0.000 1.138 11 D CA 1.247 55.166 54.000 -0.134 0.000 0.877 11 D CB 0.979 41.776 40.800 -0.005 0.000 1.187 11 D HN 0.608 nan 8.370 nan 0.000 0.451 12 G N 1.446 109.975 108.800 -0.451 0.000 2.189 12 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.267 12 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.267 12 G C 0.606 175.196 174.900 -0.517 0.000 0.975 12 G CA 0.905 45.552 45.100 -0.756 0.000 0.644 12 G HN 0.757 nan 8.290 nan 0.000 0.537 13 A N -1.187 121.444 122.820 -0.314 0.000 1.730 13 A HA 0.684 5.004 4.320 -0.000 0.000 0.160 13 A C 1.924 179.437 177.584 -0.118 0.000 1.746 13 A CA 0.848 52.778 52.037 -0.178 0.000 1.283 13 A CB -0.357 18.564 19.000 -0.132 0.000 0.995 13 A HN 0.560 nan 8.150 nan 0.000 0.764 14 L N 0.682 121.842 121.223 -0.105 0.000 2.083 14 L HA 0.033 4.373 4.340 -0.000 0.000 0.209 14 L C 0.116 176.944 176.870 -0.070 0.000 1.083 14 L CA 0.797 55.591 54.840 -0.077 0.000 0.752 14 L CB -0.276 41.736 42.059 -0.077 0.000 0.899 14 L HN 0.274 nan 8.230 nan 0.000 0.433 15 L N -0.166 121.003 121.223 -0.091 0.000 2.309 15 L HA 0.303 4.643 4.340 -0.000 0.000 0.282 15 L C 0.404 177.233 176.870 -0.068 0.000 1.036 15 L CA -0.648 54.149 54.840 -0.072 0.000 0.806 15 L CB 1.402 43.411 42.059 -0.084 0.000 1.220 15 L HN 0.072 nan 8.230 nan 0.000 0.429 16 R N 0.836 121.315 120.500 -0.035 0.000 2.863 16 R HA 0.053 4.393 4.340 -0.000 0.000 0.273 16 R C 1.142 177.422 176.300 -0.034 0.000 1.057 16 R CA -0.273 55.809 56.100 -0.029 0.000 1.191 16 R CB 0.372 30.675 30.300 0.004 0.000 1.104 16 R HN 0.607 nan 8.270 nan 0.000 0.519 17 S N 1.147 116.830 115.700 -0.029 0.000 2.474 17 S HA -0.109 4.361 4.470 -0.000 0.000 0.235 17 S C 1.180 175.776 174.600 -0.007 0.000 0.997 17 S CA 1.314 59.502 58.200 -0.020 0.000 0.949 17 S CB -0.257 62.934 63.200 -0.016 0.000 0.766 17 S HN 0.630 nan 8.310 nan 0.000 0.517 18 N N 0.718 119.415 118.700 -0.004 0.000 2.383 18 N HA 0.177 4.917 4.740 -0.000 0.000 0.192 18 N C 0.999 176.509 175.510 0.001 0.000 1.141 18 N CA 0.771 53.822 53.050 0.002 0.000 0.851 18 N CB -0.336 38.154 38.487 0.005 0.000 0.976 18 N HN 0.316 nan 8.380 nan 0.000 0.465 19 G N -0.359 108.436 108.800 -0.007 0.000 2.176 19 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.253 19 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.253 19 G C -0.188 174.699 174.900 -0.021 0.000 0.979 19 G CA 0.178 45.269 45.100 -0.014 0.000 0.641 19 G HN 0.463 nan 8.290 nan 0.000 0.530 20 K N 0.124 120.516 120.400 -0.012 0.000 2.185 20 K HA 0.562 4.882 4.320 -0.000 0.000 0.271 20 K C 0.367 176.962 176.600 -0.008 0.000 1.013 20 K CA -0.421 55.859 56.287 -0.012 0.000 0.943 20 K CB 1.180 33.678 32.500 -0.004 0.000 0.998 20 K HN 0.254 nan 8.250 nan 0.000 0.468 21 I N 2.855 123.416 120.570 -0.015 0.000 2.304 21 I HA 0.051 4.221 4.170 -0.000 0.000 0.291 21 I C 0.765 176.894 176.117 0.021 0.000 1.018 21 I CA -0.539 60.760 61.300 -0.001 0.000 1.260 21 I CB 0.442 38.427 38.000 -0.024 0.000 1.390 21 I HN 0.484 nan 8.210 nan 0.000 0.475 22 H N 5.464 124.516 119.070 -0.029 0.000 2.815 22 H HA -0.032 4.523 4.556 -0.000 0.000 0.350 22 H C 0.856 176.175 175.328 -0.016 0.000 1.080 22 H CA 0.324 56.359 56.048 -0.020 0.000 1.433 22 H CB 1.283 31.034 29.762 -0.018 0.000 1.432 22 H HN 0.639 nan 8.280 nan 0.000 0.592 23 Q N 4.068 123.688 119.800 -0.301 0.000 2.152 23 Q HA -0.150 4.190 4.340 -0.000 0.000 0.206 23 Q C 2.007 178.045 176.000 0.063 0.000 0.985 23 Q CA 2.200 57.935 55.803 -0.113 0.000 0.863 23 Q CB -0.406 28.228 28.738 -0.173 0.000 0.904 23 Q HN 0.766 nan 8.270 nan 0.000 0.422 24 A N -1.026 121.970 122.820 0.292 0.000 1.972 24 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 24 A C 2.226 179.890 177.584 0.133 0.000 1.169 24 A CA 1.917 54.090 52.037 0.227 0.000 0.635 24 A CB -0.847 18.300 19.000 0.245 0.000 0.810 24 A HN 0.501 nan 8.150 nan 0.000 0.446 25 T N -0.050 114.587 114.554 0.139 0.000 2.812 25 T HA -0.095 4.255 4.350 -0.000 0.000 0.264 25 T C 1.912 176.642 174.700 0.049 0.000 1.042 25 T CA 1.536 63.681 62.100 0.074 0.000 1.140 25 T CB -0.164 68.740 68.868 0.061 0.000 0.870 25 T HN 0.545 nan 8.240 nan 0.000 0.445 26 K N 0.998 121.422 120.400 0.040 0.000 2.032 26 K HA -0.137 4.183 4.320 -0.000 0.000 0.209 26 K C 2.078 178.697 176.600 0.032 0.000 1.048 26 K CA 1.590 57.888 56.287 0.018 0.000 0.927 26 K CB -0.208 32.292 32.500 -0.001 0.000 0.712 26 K HN 0.261 nan 8.250 nan 0.000 0.441 27 D N 0.606 121.031 120.400 0.042 0.000 2.117 27 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 27 D C 1.853 178.199 176.300 0.077 0.000 0.987 27 D CA 1.290 55.319 54.000 0.049 0.000 0.829 27 D CB -0.237 40.585 40.800 0.038 0.000 0.961 27 D HN 0.211 nan 8.370 nan 0.000 0.460 28 A N 0.693 123.559 122.820 0.078 0.000 1.902 28 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 28 A C 2.371 180.047 177.584 0.154 0.000 1.181 28 A CA 0.892 52.998 52.037 0.114 0.000 0.623 28 A CB -0.708 18.349 19.000 0.095 0.000 0.818 28 A HN 0.184 nan 8.150 nan 0.000 0.443 29 I N -0.660 119.965 120.570 0.091 0.000 2.252 29 I HA -0.244 3.925 4.170 -0.000 0.000 0.245 29 I C 2.545 178.698 176.117 0.061 0.000 1.102 29 I CA 1.695 63.035 61.300 0.066 0.000 1.385 29 I CB -0.290 37.720 38.000 0.016 0.000 1.064 29 I HN 0.549 nan 8.210 nan 0.000 0.414 30 E N 0.594 120.827 120.200 0.055 0.000 2.058 30 E HA -0.311 4.039 4.350 -0.000 0.000 0.194 30 E C 2.283 178.911 176.600 0.047 0.000 0.997 30 E CA 1.588 58.009 56.400 0.035 0.000 0.801 30 E CB -0.236 29.484 29.700 0.033 0.000 0.746 30 E HN 0.497 nan 8.360 nan 0.000 0.450 31 Y N 0.648 120.928 120.300 -0.034 0.000 2.145 31 Y HA -0.239 4.310 4.550 -0.000 0.000 0.286 31 Y C 2.153 178.009 175.900 -0.073 0.000 1.145 31 Y CA 1.682 59.729 58.100 -0.089 0.000 1.148 31 Y CB -0.318 38.065 38.460 -0.129 0.000 0.981 31 Y HN -0.080 nan 8.280 nan 0.000 0.507 32 V N 0.744 120.770 119.914 0.187 0.000 2.282 32 V HA -0.382 3.738 4.120 -0.000 0.000 0.249 32 V C 2.273 178.405 176.094 0.064 0.000 1.057 32 V CA 2.472 64.922 62.300 0.249 0.000 1.032 32 V CB -0.631 31.348 31.823 0.259 0.000 0.645 32 V HN 0.363 nan 8.190 nan 0.000 0.447 33 K N -0.192 120.211 120.400 0.004 0.000 2.097 33 K HA -0.224 4.095 4.320 -0.000 0.000 0.206 33 K C 2.295 178.847 176.600 -0.080 0.000 1.049 33 K CA 1.528 57.791 56.287 -0.040 0.000 0.933 33 K CB -0.227 32.240 32.500 -0.054 0.000 0.717 33 K HN 0.349 nan 8.250 nan 0.000 0.442 34 K N 1.016 121.330 120.400 -0.144 0.000 2.209 34 K HA -0.107 4.213 4.320 -0.000 0.000 0.204 34 K C 1.320 177.785 176.600 -0.225 0.000 1.048 34 K CA 1.068 57.239 56.287 -0.194 0.000 0.940 34 K CB 0.269 32.611 32.500 -0.263 0.000 0.729 34 K HN -0.106 nan 8.250 nan 0.000 0.451 35 K N -0.546 119.696 120.400 -0.263 0.000 2.487 35 K HA 0.038 4.358 4.320 -0.000 0.000 0.192 35 K C 0.914 177.503 176.600 -0.019 0.000 1.027 35 K CA 0.858 57.041 56.287 -0.173 0.000 1.054 35 K CB 0.632 33.032 32.500 -0.167 0.000 0.824 35 K HN 0.460 nan 8.250 nan 0.000 0.510 36 G N 1.552 110.343 108.800 -0.016 0.000 2.157 36 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.239 36 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.239 36 G C 0.139 175.076 174.900 0.061 0.000 0.982 36 G CA -0.196 44.916 45.100 0.020 0.000 0.650 36 G HN 0.276 nan 8.290 nan 0.000 0.527 37 I N 0.642 121.260 120.570 0.080 0.000 2.441 37 I HA 0.343 4.513 4.170 -0.000 0.000 0.287 37 I C 0.672 176.846 176.117 0.095 0.000 1.049 37 I CA -1.050 60.309 61.300 0.097 0.000 1.381 37 I CB 0.738 38.803 38.000 0.109 0.000 1.409 37 I HN 0.177 nan 8.210 nan 0.000 0.523 38 Y N 6.710 126.997 120.300 -0.021 0.000 2.402 38 Y HA 0.353 4.903 4.550 -0.000 0.000 0.333 38 Y C -0.391 175.486 175.900 -0.038 0.000 1.076 38 Y CA -0.170 57.911 58.100 -0.032 0.000 1.299 38 Y CB 0.739 39.173 38.460 -0.042 0.000 1.197 38 Y HN 0.226 nan 8.280 nan 0.000 0.517 39 V N 6.678 126.493 119.914 -0.165 0.000 2.384 39 V HA 0.429 4.549 4.120 -0.000 0.000 0.287 39 V C -0.041 175.973 176.094 -0.134 0.000 1.020 39 V CA -0.488 61.759 62.300 -0.088 0.000 0.850 39 V CB 1.482 33.252 31.823 -0.088 0.000 0.987 39 V HN 0.889 nan 8.190 nan 0.000 0.436 40 T N 5.062 119.620 114.554 0.006 0.000 2.864 40 T HA 0.749 5.099 4.350 -0.000 0.000 0.289 40 T C -1.216 173.489 174.700 0.009 0.000 1.082 40 T CA -0.496 61.619 62.100 0.024 0.000 1.009 40 T CB 1.432 70.402 68.868 0.170 0.000 1.234 40 T HN 0.418 nan 8.240 nan 0.000 0.526 41 L N 2.119 123.348 121.223 0.010 0.000 2.317 41 L HA 0.774 5.114 4.340 -0.000 0.000 0.281 41 L C -0.945 175.942 176.870 0.028 0.000 1.024 41 L CA -1.112 53.725 54.840 -0.006 0.000 0.810 41 L CB 2.031 44.063 42.059 -0.044 0.000 1.240 41 L HN 0.325 nan 8.230 nan 0.000 0.427 42 V N 1.493 121.420 119.914 0.022 0.000 2.409 42 V HA 0.590 4.710 4.120 -0.000 0.000 0.290 42 V C -0.213 175.903 176.094 0.037 0.000 1.017 42 V CA -0.312 62.014 62.300 0.043 0.000 0.841 42 V CB 1.631 33.478 31.823 0.039 0.000 1.003 42 V HN 0.856 nan 8.190 nan 0.000 0.426 43 T N 2.478 117.061 114.554 0.048 0.000 2.894 43 T HA 0.344 4.694 4.350 -0.000 0.000 0.309 43 T C 0.401 175.127 174.700 0.043 0.000 1.208 43 T CA -0.512 61.604 62.100 0.027 0.000 1.016 43 T CB 1.801 70.651 68.868 -0.030 0.000 1.192 43 T HN 0.514 nan 8.240 nan 0.000 0.491 44 N N 1.512 120.234 118.700 0.037 0.000 2.494 44 N HA 0.089 4.829 4.740 -0.000 0.000 0.182 44 N C 0.713 176.214 175.510 -0.016 0.000 1.076 44 N CA 0.316 53.389 53.050 0.038 0.000 0.908 44 N CB -0.017 38.505 38.487 0.058 0.000 0.967 44 N HN 0.428 nan 8.380 nan 0.000 0.449 45 R N 1.105 121.562 120.500 -0.072 0.000 2.784 45 R HA 0.007 4.347 4.340 -0.000 0.000 0.266 45 R C 0.294 176.403 176.300 -0.319 0.000 1.044 45 R CA -0.268 55.721 56.100 -0.185 0.000 1.151 45 R CB 0.220 30.330 30.300 -0.315 0.000 1.037 45 R HN 0.396 nan 8.270 nan 0.000 0.478 46 H N -0.481 118.376 119.070 -0.356 0.000 2.757 46 H HA -0.037 4.519 4.556 -0.000 0.000 0.370 46 H C 0.793 175.970 175.328 -0.251 0.000 1.172 46 H CA -0.434 55.228 56.048 -0.644 0.000 1.426 46 H CB 0.277 29.787 29.762 -0.419 0.000 1.438 46 H HN 0.596 nan 8.280 nan 0.000 0.612 47 F N 1.256 121.298 119.950 0.153 0.000 2.095 47 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 47 F C 2.690 178.541 175.800 0.084 0.000 1.104 47 F CA 2.010 60.128 58.000 0.196 0.000 1.232 47 F CB -0.250 38.918 39.000 0.280 0.000 0.987 47 F HN 0.664 nan 8.300 nan 0.000 0.475 48 R N -0.284 120.309 120.500 0.156 0.000 2.083 48 R HA -0.196 4.144 4.340 -0.000 0.000 0.237 48 R C 2.590 178.758 176.300 -0.220 0.000 1.137 48 R CA 1.781 57.889 56.100 0.013 0.000 0.951 48 R CB -0.860 29.552 30.300 0.186 0.000 0.851 48 R HN 0.388 nan 8.270 nan 0.000 0.434 49 S N -0.254 115.189 115.700 -0.428 0.000 2.356 49 S HA -0.152 4.318 4.470 -0.000 0.000 0.223 49 S C 2.015 176.341 174.600 -0.457 0.000 1.032 49 S CA 1.338 59.219 58.200 -0.531 0.000 1.005 49 S CB -0.323 62.308 63.200 -0.947 0.000 0.867 49 S HN 0.555 nan 8.310 nan 0.000 0.449 50 A N 1.211 123.742 122.820 -0.482 0.000 1.908 50 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 50 A C 2.249 179.590 177.584 -0.404 0.000 1.181 50 A CA 1.855 53.655 52.037 -0.395 0.000 0.627 50 A CB -0.930 17.871 19.000 -0.332 0.000 0.818 50 A HN 0.628 nan 8.150 nan 0.000 0.445 51 Q N -0.331 119.125 119.800 -0.573 0.000 2.119 51 Q HA -0.159 4.181 4.340 -0.000 0.000 0.201 51 Q C 1.713 177.556 176.000 -0.261 0.000 0.972 51 Q CA 1.389 56.906 55.803 -0.476 0.000 0.847 51 Q CB -0.176 28.189 28.738 -0.621 0.000 0.903 51 Q HN 0.516 nan 8.270 nan 0.000 0.433 52 K N 0.465 120.725 120.400 -0.234 0.000 2.097 52 K HA -0.075 4.244 4.320 -0.000 0.000 0.206 52 K C 2.237 178.749 176.600 -0.147 0.000 1.049 52 K CA 0.788 56.981 56.287 -0.157 0.000 0.933 52 K CB -0.399 32.023 32.500 -0.130 0.000 0.717 52 K HN 0.297 nan 8.250 nan 0.000 0.442 53 I N 1.104 121.567 120.570 -0.179 0.000 2.179 53 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 53 I C 2.464 178.502 176.117 -0.131 0.000 1.088 53 I CA 1.215 62.423 61.300 -0.153 0.000 1.357 53 I CB -0.428 37.465 38.000 -0.178 0.000 1.051 53 I HN 0.046 nan 8.210 nan 0.000 0.409 54 A N 0.559 123.290 122.820 -0.149 0.000 1.917 54 A HA -0.302 4.018 4.320 -0.000 0.000 0.219 54 A C 2.379 179.903 177.584 -0.101 0.000 1.182 54 A CA 2.117 54.080 52.037 -0.123 0.000 0.633 54 A CB -0.617 18.303 19.000 -0.133 0.000 0.819 54 A HN 0.375 nan 8.150 nan 0.000 0.448 55 K N 0.211 120.550 120.400 -0.101 0.000 2.057 55 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 55 K C 2.307 178.866 176.600 -0.068 0.000 1.049 55 K CA 1.786 58.026 56.287 -0.077 0.000 0.931 55 K CB -0.206 32.249 32.500 -0.075 0.000 0.714 55 K HN 0.640 nan 8.250 nan 0.000 0.440 56 S N 0.448 116.104 115.700 -0.073 0.000 2.423 56 S HA -0.092 4.378 4.470 -0.000 0.000 0.231 56 S C 1.722 176.289 174.600 -0.056 0.000 1.014 56 S CA 0.818 58.981 58.200 -0.061 0.000 0.965 56 S CB -0.278 62.884 63.200 -0.063 0.000 0.785 56 S HN 0.333 nan 8.310 nan 0.000 0.495 57 L N 0.404 121.590 121.223 -0.063 0.000 2.592 57 L HA 0.320 4.659 4.340 -0.000 0.000 0.227 57 L C 0.318 177.152 176.870 -0.059 0.000 1.127 57 L CA -0.156 54.650 54.840 -0.057 0.000 0.884 57 L CB -0.470 41.551 42.059 -0.063 0.000 1.065 57 L HN 0.203 nan 8.230 nan 0.000 0.457 58 K N -0.026 120.338 120.400 -0.061 0.000 3.077 58 K HA -0.212 4.108 4.320 -0.000 0.000 0.264 58 K C 0.943 177.496 176.600 -0.078 0.000 1.008 58 K CA 0.155 56.405 56.287 -0.061 0.000 0.740 58 K CB -1.699 30.771 32.500 -0.050 0.000 1.273 58 K HN 0.354 nan 8.250 nan 0.000 0.477 59 L N 0.498 121.665 121.223 -0.094 0.000 2.072 59 L HA -0.104 4.236 4.340 -0.000 0.000 0.205 59 L C 0.474 177.252 176.870 -0.154 0.000 1.079 59 L CA 0.782 55.542 54.840 -0.132 0.000 0.752 59 L CB -0.300 41.676 42.059 -0.138 0.000 0.906 59 L HN 0.399 nan 8.230 nan 0.000 0.436 60 D N 1.038 121.375 120.400 -0.105 0.000 2.755 60 D HA -0.147 4.492 4.640 -0.000 0.000 0.227 60 D C 0.019 176.240 176.300 -0.132 0.000 1.211 60 D CA 0.951 54.900 54.000 -0.086 0.000 0.663 60 D CB -0.559 40.200 40.800 -0.068 0.000 0.983 60 D HN 0.419 nan 8.370 nan 0.000 0.407 61 A N 0.440 123.182 122.820 -0.129 0.000 2.479 61 A HA 0.572 4.892 4.320 -0.000 0.000 0.296 61 A C -0.035 177.575 177.584 0.044 0.000 1.121 61 A CA -0.866 51.069 52.037 -0.171 0.000 0.743 61 A CB 1.490 20.238 19.000 -0.421 0.000 1.323 61 A HN 0.039 nan 8.150 nan 0.000 0.415 62 K N 0.978 121.478 120.400 0.167 0.000 2.383 62 K HA 0.398 4.718 4.320 -0.000 0.000 0.286 62 K C -0.999 175.711 176.600 0.184 0.000 1.051 62 K CA 0.394 56.771 56.287 0.150 0.000 0.974 62 K CB 0.200 32.712 32.500 0.020 0.000 0.968 62 K HN 0.489 nan 8.250 nan 0.000 0.475 63 L N 4.710 126.076 121.223 0.238 0.000 2.322 63 L HA 0.449 4.789 4.340 -0.000 0.000 0.279 63 L C -0.040 176.992 176.870 0.270 0.000 1.036 63 L CA -0.916 54.053 54.840 0.215 0.000 0.807 63 L CB 1.125 43.293 42.059 0.182 0.000 1.226 63 L HN 0.464 nan 8.230 nan 0.000 0.433 64 I N 2.386 123.076 120.570 0.200 0.000 2.306 64 I HA 0.282 4.452 4.170 -0.000 0.000 0.288 64 I C 0.409 176.659 176.117 0.222 0.000 1.036 64 I CA 0.085 61.511 61.300 0.210 0.000 1.221 64 I CB 1.205 39.288 38.000 0.138 0.000 1.385 64 I HN 0.698 nan 8.210 nan 0.000 0.472 65 T N 0.475 115.230 114.554 0.335 0.000 2.888 65 T HA 0.401 4.751 4.350 -0.000 0.000 0.288 65 T C 0.242 175.195 174.700 0.422 0.000 1.063 65 T CA -0.609 61.694 62.100 0.339 0.000 1.010 65 T CB 1.195 70.349 68.868 0.476 0.000 1.214 65 T HN 0.649 nan 8.240 nan 0.000 0.533 66 H N 0.103 119.294 119.070 0.202 0.000 2.692 66 H HA -0.181 4.374 4.556 -0.000 0.000 0.316 66 H C 0.548 175.968 175.328 0.153 0.000 1.176 66 H CA 0.712 56.865 56.048 0.174 0.000 1.142 66 H CB -1.967 27.904 29.762 0.181 0.000 1.475 66 H HN 0.910 nan 8.280 nan 0.000 0.423 67 S N -2.283 113.532 115.700 0.190 0.000 3.476 67 S HA -0.235 4.235 4.470 -0.000 0.000 0.309 67 S C 1.559 176.255 174.600 0.160 0.000 1.222 67 S CA 1.580 59.867 58.200 0.144 0.000 0.922 67 S CB -1.341 61.930 63.200 0.119 0.000 1.023 67 S HN 1.553 nan 8.310 nan 0.000 0.591 68 G N -0.614 108.308 108.800 0.205 0.000 2.179 68 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.220 68 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.220 68 G C 0.706 175.797 174.900 0.318 0.000 0.990 68 G CA 0.792 46.014 45.100 0.204 0.000 0.646 68 G HN 1.660 nan 8.290 nan 0.000 0.517 69 A N -1.117 121.901 122.820 0.330 0.000 2.169 69 A HA 0.576 4.896 4.320 -0.000 0.000 0.212 69 A C 0.549 178.305 177.584 0.287 0.000 1.153 69 A CA 1.358 53.584 52.037 0.316 0.000 0.756 69 A CB 0.075 19.195 19.000 0.200 0.000 0.813 69 A HN 1.204 nan 8.150 nan 0.000 0.471 70 Y N -0.509 119.911 120.300 0.199 0.000 2.317 70 Y HA 0.577 5.127 4.550 -0.000 0.000 0.325 70 Y C -1.169 174.870 175.900 0.233 0.000 1.066 70 Y CA -1.039 57.119 58.100 0.098 0.000 1.203 70 Y CB 1.179 39.601 38.460 -0.064 0.000 1.127 70 Y HN 0.065 nan 8.280 nan 0.000 0.451 71 I N 5.334 125.876 120.570 -0.046 0.000 2.418 71 I HA 0.865 5.035 4.170 -0.000 0.000 0.287 71 I C -0.583 175.548 176.117 0.024 0.000 1.008 71 I CA -0.649 60.755 61.300 0.172 0.000 1.104 71 I CB 1.541 39.756 38.000 0.357 0.000 1.264 71 I HN 0.675 nan 8.210 nan 0.000 0.438 72 A N 4.626 127.518 122.820 0.120 0.000 2.597 72 A HA 0.535 4.855 4.320 -0.000 0.000 0.292 72 A C -0.320 177.423 177.584 0.264 0.000 1.057 72 A CA -0.559 51.482 52.037 0.007 0.000 0.674 72 A CB 1.437 20.134 19.000 -0.505 0.000 1.278 72 A HN 0.725 nan 8.150 nan 0.000 0.416 73 E N 0.046 120.361 120.200 0.191 0.000 2.201 73 E HA 0.123 4.473 4.350 -0.000 0.000 0.193 73 E C -0.211 176.598 176.600 0.348 0.000 0.957 73 E CA 0.623 57.178 56.400 0.258 0.000 0.858 73 E CB 0.332 30.110 29.700 0.129 0.000 0.816 73 E HN 0.487 nan 8.360 nan 0.000 0.475 74 K N 0.661 121.180 120.400 0.197 0.000 2.427 74 K HA 0.301 4.621 4.320 -0.000 0.000 0.252 74 K C 0.323 176.943 176.600 0.033 0.000 0.931 74 K CA -0.298 56.104 56.287 0.192 0.000 0.793 74 K CB 2.464 35.036 32.500 0.120 0.000 1.211 74 K HN -0.087 nan 8.250 nan 0.000 0.426 75 I N 1.839 122.473 120.570 0.107 0.000 2.194 75 I HA -0.318 3.851 4.170 -0.000 0.000 0.246 75 I C 0.934 177.076 176.117 0.042 0.000 1.093 75 I CA 1.800 63.082 61.300 -0.030 0.000 1.355 75 I CB 0.280 38.399 38.000 0.198 0.000 1.046 75 I HN 0.675 nan 8.210 nan 0.000 0.413 76 D N 0.961 121.403 120.400 0.069 0.000 2.348 76 D HA 0.030 4.670 4.640 -0.000 0.000 0.216 76 D C 0.716 177.037 176.300 0.035 0.000 0.970 76 D CA 0.829 54.869 54.000 0.068 0.000 0.889 76 D CB 0.190 41.034 40.800 0.074 0.000 0.912 76 D HN 0.388 nan 8.370 nan 0.000 0.524 77 A N 2.034 124.856 122.820 0.003 0.000 3.258 77 A HA 0.344 4.663 4.320 -0.000 0.000 0.318 77 A C -2.463 175.077 177.584 -0.072 0.000 0.990 77 A CA -1.021 51.006 52.037 -0.017 0.000 0.885 77 A CB 0.629 19.636 19.000 0.012 0.000 1.090 77 A HN -0.125 nan 8.150 nan 0.000 0.479 78 P HA 0.139 nan 4.420 nan 0.000 0.275 78 P C 0.502 177.725 177.300 -0.128 0.000 1.228 78 P CA -0.294 62.615 63.100 -0.318 0.000 0.786 78 P CB 0.698 31.942 31.700 -0.760 0.000 0.927 79 F N 2.839 122.679 119.950 -0.183 0.000 2.163 79 F HA 0.147 4.674 4.527 -0.000 0.000 0.297 79 F C 0.298 176.098 175.800 0.001 0.000 1.094 79 F CA 0.760 58.723 58.000 -0.063 0.000 1.290 79 F CB -0.060 38.932 39.000 -0.014 0.000 1.017 79 F HN 0.225 nan 8.300 nan 0.000 0.483 80 F N 1.515 121.231 119.950 -0.390 0.000 2.574 80 F HA 0.383 4.910 4.527 -0.000 0.000 0.313 80 F C -1.248 174.331 175.800 -0.368 0.000 1.130 80 F CA -0.867 56.877 58.000 -0.427 0.000 0.936 80 F CB 1.104 39.888 39.000 -0.361 0.000 1.219 80 F HN 0.147 nan 8.300 nan 0.000 0.445 81 E N 4.113 123.701 120.200 -1.020 0.000 2.331 81 E HA 0.585 4.934 4.350 -0.000 0.000 0.275 81 E C -2.016 174.048 176.600 -0.894 0.000 0.895 81 E CA -1.244 54.668 56.400 -0.813 0.000 0.753 81 E CB 2.809 32.242 29.700 -0.445 0.000 1.216 81 E HN 0.513 nan 8.360 nan 0.000 0.434 82 K N 1.514 121.576 120.400 -0.562 0.000 2.498 82 K HA 0.466 4.786 4.320 -0.000 0.000 0.254 82 K C -1.485 175.041 176.600 -0.123 0.000 0.933 82 K CA -0.682 55.412 56.287 -0.321 0.000 0.806 82 K CB 1.814 34.178 32.500 -0.226 0.000 1.301 82 K HN 0.720 nan 8.250 nan 0.000 0.432 83 R N 3.155 123.608 120.500 -0.078 0.000 2.774 83 R HA 0.518 4.858 4.340 -0.000 0.000 0.272 83 R C -0.884 175.421 176.300 0.010 0.000 1.000 83 R CA -0.950 55.131 56.100 -0.033 0.000 0.906 83 R CB 0.762 31.028 30.300 -0.056 0.000 1.227 83 R HN 0.405 nan 8.270 nan 0.000 0.468 84 I N 2.525 123.116 120.570 0.035 0.000 2.556 84 I HA 0.031 4.201 4.170 -0.000 0.000 0.284 84 I C 0.948 177.104 176.117 0.066 0.000 1.114 84 I CA -0.171 61.171 61.300 0.071 0.000 1.418 84 I CB 1.296 39.333 38.000 0.061 0.000 1.394 84 I HN 0.821 nan 8.210 nan 0.000 0.552 85 S N 3.158 118.898 115.700 0.067 0.000 2.569 85 S HA -0.047 4.423 4.470 -0.000 0.000 0.274 85 S C 0.898 175.513 174.600 0.025 0.000 1.353 85 S CA -0.220 57.976 58.200 -0.007 0.000 1.023 85 S CB 0.757 63.866 63.200 -0.151 0.000 0.876 85 S HN 0.733 nan 8.310 nan 0.000 0.540 86 D N 0.564 120.972 120.400 0.014 0.000 2.144 86 D HA -0.178 4.462 4.640 -0.000 0.000 0.199 86 D C 1.186 177.530 176.300 0.074 0.000 0.984 86 D CA 1.343 55.370 54.000 0.046 0.000 0.834 86 D CB -0.583 40.234 40.800 0.028 0.000 0.955 86 D HN 0.587 nan 8.370 nan 0.000 0.465 87 D N 0.069 120.481 120.400 0.021 0.000 2.097 87 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 87 D C 1.992 178.422 176.300 0.217 0.000 0.989 87 D CA 1.030 55.073 54.000 0.071 0.000 0.827 87 D CB -0.307 40.475 40.800 -0.030 0.000 0.966 87 D HN 0.463 nan 8.370 nan 0.000 0.456 88 H N -0.637 118.500 119.070 0.111 0.000 2.353 88 H HA -0.058 4.498 4.556 -0.000 0.000 0.300 88 H C 2.083 177.375 175.328 -0.059 0.000 1.090 88 H CA 1.328 57.411 56.048 0.060 0.000 1.327 88 H CB 0.176 29.966 29.762 0.046 0.000 1.383 88 H HN 0.068 nan 8.280 nan 0.000 0.508 89 T N 0.955 115.584 114.554 0.125 0.000 2.684 89 T HA -0.221 4.129 4.350 -0.000 0.000 0.267 89 T C 1.673 176.416 174.700 0.072 0.000 1.036 89 T CA 1.479 63.612 62.100 0.055 0.000 1.148 89 T CB -0.502 68.421 68.868 0.091 0.000 0.863 89 T HN 0.260 nan 8.240 nan 0.000 0.436 90 F N 2.804 122.763 119.950 0.015 0.000 2.095 90 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 90 F C 2.102 177.923 175.800 0.035 0.000 1.104 90 F CA 1.272 59.288 58.000 0.027 0.000 1.232 90 F CB -0.394 38.629 39.000 0.038 0.000 0.987 90 F HN 0.047 nan 8.300 nan 0.000 0.475 91 N N 0.937 119.722 118.700 0.142 0.000 2.166 91 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 91 N C 2.040 177.518 175.510 -0.054 0.000 1.019 91 N CA 1.838 54.962 53.050 0.123 0.000 0.856 91 N CB -0.496 38.267 38.487 0.460 0.000 0.993 91 N HN 0.390 nan 8.380 nan 0.000 0.426 92 I N 0.288 120.624 120.570 -0.390 0.000 2.179 92 I HA -0.205 3.965 4.170 -0.000 0.000 0.242 92 I C 2.066 178.057 176.117 -0.210 0.000 1.088 92 I CA 0.678 61.655 61.300 -0.538 0.000 1.357 92 I CB -0.233 37.369 38.000 -0.663 0.000 1.051 92 I HN -0.098 nan 8.210 nan 0.000 0.409 93 V N 0.452 120.257 119.914 -0.183 0.000 2.332 93 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 93 V C 2.465 178.471 176.094 -0.146 0.000 1.055 93 V CA 1.866 64.085 62.300 -0.135 0.000 1.038 93 V CB -0.725 31.023 31.823 -0.125 0.000 0.651 93 V HN 0.483 nan 8.190 nan 0.000 0.450 94 Q N -0.663 118.985 119.800 -0.254 0.000 2.096 94 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 94 Q C 2.368 178.346 176.000 -0.037 0.000 0.982 94 Q CA 1.997 57.680 55.803 -0.199 0.000 0.850 94 Q CB -0.349 28.222 28.738 -0.279 0.000 0.901 94 Q HN 0.574 nan 8.270 nan 0.000 0.422 95 V N 1.302 121.241 119.914 0.042 0.000 2.295 95 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 95 V C 2.265 178.484 176.094 0.209 0.000 1.049 95 V CA 1.624 64.013 62.300 0.149 0.000 1.024 95 V CB -0.581 31.402 31.823 0.267 0.000 0.648 95 V HN 0.350 nan 8.190 nan 0.000 0.447 96 L N -0.347 120.963 121.223 0.145 0.000 2.131 96 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 96 L C 2.506 179.480 176.870 0.173 0.000 1.092 96 L CA 1.510 56.450 54.840 0.168 0.000 0.759 96 L CB -0.669 41.417 42.059 0.045 0.000 0.903 96 L HN 0.408 nan 8.230 nan 0.000 0.435 97 E N -0.159 120.090 120.200 0.083 0.000 2.265 97 E HA -0.181 4.168 4.350 -0.000 0.000 0.196 97 E C 2.142 178.769 176.600 0.045 0.000 0.996 97 E CA 1.314 57.745 56.400 0.052 0.000 0.832 97 E CB -0.007 29.694 29.700 0.002 0.000 0.756 97 E HN 0.527 nan 8.360 nan 0.000 0.491 98 S N -0.544 115.177 115.700 0.035 0.000 2.561 98 S HA -0.040 4.430 4.470 -0.000 0.000 0.225 98 S C 0.363 174.863 174.600 -0.168 0.000 0.977 98 S CA -0.002 58.149 58.200 -0.082 0.000 0.926 98 S CB -0.068 63.042 63.200 -0.150 0.000 0.769 98 S HN 0.093 nan 8.310 nan 0.000 0.533 99 Y N 0.900 121.204 120.300 0.007 0.000 2.496 99 Y HA 0.588 5.138 4.550 -0.000 0.000 0.331 99 Y C 0.407 176.317 175.900 0.016 0.000 1.140 99 Y CA -1.258 56.849 58.100 0.010 0.000 1.166 99 Y CB 0.875 39.341 38.460 0.010 0.000 1.249 99 Y HN -0.023 nan 8.280 nan 0.000 0.479 100 Q N 2.465 122.384 119.800 0.198 0.000 2.641 100 Q HA 0.310 4.649 4.340 -0.000 0.000 0.225 100 Q C -1.355 174.721 176.000 0.125 0.000 1.309 100 Q CA -0.324 55.553 55.803 0.123 0.000 0.935 100 Q CB -0.557 28.235 28.738 0.090 0.000 1.557 100 Q HN 0.653 nan 8.270 nan 0.000 0.563 101 C N 1.350 120.722 119.300 0.121 0.000 2.985 101 C HA 0.674 5.134 4.460 -0.000 0.000 0.314 101 C C -0.683 174.376 174.990 0.115 0.000 1.215 101 C CA -1.375 57.710 59.018 0.112 0.000 1.414 101 C CB 1.606 29.398 27.740 0.086 0.000 1.842 101 C HN 0.711 nan 8.230 nan 0.000 0.477 102 N N 1.633 120.423 118.700 0.149 0.000 2.434 102 N HA 0.585 5.325 4.740 -0.000 0.000 0.272 102 N C -1.140 174.509 175.510 0.232 0.000 1.040 102 N CA -0.123 53.026 53.050 0.165 0.000 0.956 102 N CB 0.727 39.295 38.487 0.136 0.000 1.108 102 N HN 0.801 nan 8.380 nan 0.000 0.481 103 I N 3.499 124.183 120.570 0.190 0.000 2.433 103 I HA 0.418 4.588 4.170 -0.000 0.000 0.292 103 I C -0.000 176.247 176.117 0.217 0.000 1.001 103 I CA -0.849 60.553 61.300 0.171 0.000 1.119 103 I CB 1.561 39.625 38.000 0.106 0.000 1.289 103 I HN 0.245 nan 8.210 nan 0.000 0.438 104 R N 6.818 127.453 120.500 0.224 0.000 2.561 104 R HA 0.571 4.911 4.340 -0.000 0.000 0.297 104 R C -1.283 175.117 176.300 0.166 0.000 0.969 104 R CA -0.870 55.366 56.100 0.226 0.000 0.879 104 R CB 1.961 32.442 30.300 0.302 0.000 1.178 104 R HN 0.571 nan 8.270 nan 0.000 0.445 105 L N 3.771 125.083 121.223 0.148 0.000 2.261 105 L HA 0.337 4.677 4.340 -0.000 0.000 0.289 105 L C 0.198 177.166 176.870 0.164 0.000 1.059 105 L CA -0.754 54.172 54.840 0.143 0.000 0.816 105 L CB 0.646 42.792 42.059 0.145 0.000 1.191 105 L HN 0.284 nan 8.230 nan 0.000 0.431 106 L N 4.645 125.978 121.223 0.184 0.000 2.449 106 L HA 0.270 4.610 4.340 -0.000 0.000 0.255 106 L C 0.313 177.350 176.870 0.279 0.000 1.167 106 L CA 0.051 55.040 54.840 0.249 0.000 1.090 106 L CB -0.299 41.914 42.059 0.257 0.000 1.385 106 L HN 0.475 nan 8.230 nan 0.000 0.411 107 H N 2.617 121.675 119.070 -0.021 0.000 2.547 107 H HA 0.110 4.666 4.556 -0.000 0.000 0.362 107 H C 0.674 175.976 175.328 -0.044 0.000 1.181 107 H CA 0.140 56.024 56.048 -0.274 0.000 1.376 107 H CB 1.355 30.557 29.762 -0.934 0.000 1.488 107 H HN 0.678 nan 8.280 nan 0.000 0.583 108 E N 2.648 122.568 120.200 -0.466 0.000 2.427 108 E HA -0.107 4.243 4.350 -0.000 0.000 0.196 108 E C 0.385 177.127 176.600 0.236 0.000 1.028 108 E CA 0.861 57.198 56.400 -0.105 0.000 0.864 108 E CB 0.125 29.352 29.700 -0.789 0.000 0.813 108 E HN 0.486 nan 8.360 nan 0.000 0.514 109 K N -0.625 119.904 120.400 0.215 0.000 2.402 109 K HA 0.173 4.493 4.320 -0.000 0.000 0.204 109 K C -0.760 175.709 176.600 -0.217 0.000 1.056 109 K CA -0.059 56.316 56.287 0.147 0.000 1.069 109 K CB 0.714 33.336 32.500 0.202 0.000 0.888 109 K HN 0.174 nan 8.250 nan 0.000 0.546 110 Y N -4.110 115.894 120.300 -0.493 0.000 2.774 110 Y HA 0.506 5.055 4.550 -0.000 0.000 0.346 110 Y C -1.147 174.324 175.900 -0.715 0.000 1.222 110 Y CA -1.574 55.940 58.100 -0.978 0.000 1.088 110 Y CB 0.820 38.974 38.460 -0.511 0.000 1.354 110 Y HN -0.236 nan 8.280 nan 0.000 0.455 111 S N 1.077 116.551 115.700 -0.377 0.000 2.536 111 S HA 0.880 5.350 4.470 -0.000 0.000 0.287 111 S C -1.616 172.947 174.600 -0.062 0.000 1.101 111 S CA -0.557 57.610 58.200 -0.055 0.000 0.950 111 S CB 0.714 63.955 63.200 0.068 0.000 1.056 111 S HN 0.680 nan 8.310 nan 0.000 0.481 112 I N 3.024 123.599 120.570 0.008 0.000 2.533 112 I HA 0.653 4.823 4.170 -0.000 0.000 0.290 112 I C 0.449 176.565 176.117 -0.001 0.000 1.056 112 I CA -0.812 60.438 61.300 -0.083 0.000 1.057 112 I CB 2.253 40.235 38.000 -0.029 0.000 1.240 112 I HN 0.750 nan 8.210 nan 0.000 0.423 113 G N 3.267 112.067 108.800 0.001 0.000 2.730 113 G HA2 0.501 4.461 3.960 -0.000 0.000 0.289 113 G HA3 0.501 4.461 3.960 -0.000 0.000 0.289 113 G C -1.105 173.982 174.900 0.311 0.000 1.341 113 G CA -0.607 44.653 45.100 0.265 0.000 0.932 113 G HN 0.641 nan 8.290 nan 0.000 0.481 114 N N -1.164 117.690 118.700 0.256 0.000 2.495 114 N HA 0.288 5.028 4.740 -0.000 0.000 0.294 114 N C 0.066 175.670 175.510 0.157 0.000 1.276 114 N CA -0.548 52.611 53.050 0.182 0.000 0.973 114 N CB 1.172 39.726 38.487 0.112 0.000 1.143 114 N HN 0.432 nan 8.380 nan 0.000 0.589 115 K N -1.194 119.251 120.400 0.075 0.000 2.438 115 K HA 0.191 4.511 4.320 -0.000 0.000 0.205 115 K C -0.334 176.253 176.600 -0.021 0.000 1.033 115 K CA -0.259 56.026 56.287 -0.002 0.000 1.089 115 K CB 0.472 32.981 32.500 0.014 0.000 0.857 115 K HN 0.366 nan 8.250 nan 0.000 0.522 116 K N 2.008 122.413 120.400 0.008 0.000 2.412 116 K HA 0.078 4.398 4.320 -0.000 0.000 0.281 116 K C -0.328 176.265 176.600 -0.011 0.000 1.027 116 K CA 0.414 56.707 56.287 0.011 0.000 0.989 116 K CB 0.647 33.171 32.500 0.039 0.000 0.935 116 K HN -0.057 nan 8.250 nan 0.000 0.475 117 K N 2.051 122.442 120.400 -0.015 0.000 2.234 117 K HA 0.186 4.505 4.320 -0.000 0.000 0.282 117 K C -0.222 176.380 176.600 0.002 0.000 1.039 117 K CA -0.550 55.722 56.287 -0.024 0.000 0.928 117 K CB 1.081 33.566 32.500 -0.026 0.000 1.039 117 K HN 0.337 nan 8.250 nan 0.000 0.470 118 V N -0.325 119.591 119.914 0.004 0.000 2.769 118 V HA 0.379 4.499 4.120 -0.000 0.000 0.312 118 V C -0.488 175.620 176.094 0.024 0.000 1.061 118 V CA -1.291 61.027 62.300 0.031 0.000 0.931 118 V CB 1.865 33.727 31.823 0.064 0.000 1.010 118 V HN 0.576 nan 8.190 nan 0.000 0.433 119 N N 2.962 121.682 118.700 0.034 0.000 2.605 119 N HA 0.230 4.970 4.740 -0.000 0.000 0.282 119 N C -0.144 175.394 175.510 0.047 0.000 1.206 119 N CA 0.465 53.534 53.050 0.033 0.000 1.074 119 N CB 0.520 39.028 38.487 0.035 0.000 1.434 119 N HN 0.885 nan 8.380 nan 0.000 0.506 120 S N 1.208 116.933 115.700 0.041 0.000 2.779 120 S HA 0.315 4.785 4.470 -0.000 0.000 0.293 120 S C 0.550 175.172 174.600 0.036 0.000 1.150 120 S CA -0.776 57.459 58.200 0.059 0.000 1.057 120 S CB 0.433 63.689 63.200 0.093 0.000 1.021 120 S HN 0.210 nan 8.310 nan 0.000 0.485 121 N N 3.866 122.590 118.700 0.040 0.000 2.331 121 N HA 0.067 4.807 4.740 -0.000 0.000 0.180 121 N C 1.496 177.027 175.510 0.034 0.000 1.019 121 N CA 0.900 53.967 53.050 0.028 0.000 0.881 121 N CB -0.252 38.251 38.487 0.027 0.000 0.972 121 N HN 0.646 nan 8.380 nan 0.000 0.435 122 L N 0.056 121.314 121.223 0.060 0.000 2.217 122 L HA -0.071 4.269 4.340 -0.000 0.000 0.211 122 L C 2.092 179.007 176.870 0.076 0.000 1.107 122 L CA 0.313 55.201 54.840 0.080 0.000 0.783 122 L CB -0.231 41.896 42.059 0.113 0.000 0.919 122 L HN 0.110 nan 8.230 nan 0.000 0.442 123 L N 0.194 121.444 121.223 0.045 0.000 2.056 123 L HA -0.051 4.288 4.340 -0.000 0.000 0.207 123 L C 2.354 179.175 176.870 -0.083 0.000 1.078 123 L CA 2.110 56.897 54.840 -0.089 0.000 0.749 123 L CB -1.144 40.806 42.059 -0.181 0.000 0.901 123 L HN 0.125 nan 8.230 nan 0.000 0.433 124 G N -1.154 107.621 108.800 -0.042 0.000 2.432 124 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.219 124 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.219 124 G C 1.661 176.552 174.900 -0.014 0.000 1.135 124 G CA 1.149 46.229 45.100 -0.034 0.000 0.767 124 G HN 0.530 nan 8.290 nan 0.000 0.550 125 K N 0.284 120.689 120.400 0.007 0.000 2.186 125 K HA 0.664 4.984 4.320 -0.000 0.000 0.202 125 K C 1.487 178.106 176.600 0.030 0.000 1.052 125 K CA 0.892 57.192 56.287 0.020 0.000 0.965 125 K CB -0.599 31.920 32.500 0.032 0.000 0.746 125 K HN 0.717 nan 8.250 nan 0.000 0.457 126 A N 0.981 123.824 122.820 0.038 0.000 2.548 126 A HA 0.451 4.771 4.320 -0.000 0.000 0.247 126 A C 0.275 177.891 177.584 0.053 0.000 1.067 126 A CA -0.297 51.778 52.037 0.063 0.000 0.757 126 A CB -0.554 18.494 19.000 0.080 0.000 0.996 126 A HN 0.502 nan 8.150 nan 0.000 0.504 127 L N 3.322 124.592 121.223 0.080 0.000 2.513 127 L HA 0.065 4.404 4.340 -0.000 0.000 0.272 127 L C 0.225 177.167 176.870 0.122 0.000 1.187 127 L CA 0.277 55.174 54.840 0.094 0.000 0.895 127 L CB 0.046 42.168 42.059 0.104 0.000 1.147 127 L HN 0.529 nan 8.230 nan 0.000 0.483 128 I N 3.552 124.157 120.570 0.059 0.000 2.365 128 I HA 0.219 4.389 4.170 -0.000 0.000 0.291 128 I C -0.032 176.114 176.117 0.047 0.000 1.004 128 I CA -0.527 60.762 61.300 -0.018 0.000 1.311 128 I CB 0.802 38.795 38.000 -0.011 0.000 1.401 128 I HN 0.664 nan 8.210 nan 0.000 0.491 129 H N 4.569 123.671 119.070 0.055 0.000 2.731 129 H HA 0.645 5.201 4.556 -0.000 0.000 0.368 129 H C -2.608 172.774 175.328 0.090 0.000 1.168 129 H CA -2.500 53.572 56.048 0.040 0.000 1.181 129 H CB -0.060 29.691 29.762 -0.018 0.000 1.743 129 H HN 0.313 nan 8.280 nan 0.000 0.547 130 P HA 0.076 nan 4.420 nan 0.000 0.269 130 P C -0.136 177.284 177.300 0.200 0.000 1.209 130 P CA -0.387 62.802 63.100 0.149 0.000 0.776 130 P CB 0.830 32.608 31.700 0.130 0.000 0.876 131 S N 0.654 116.465 115.700 0.185 0.000 2.655 131 S HA 0.417 4.887 4.470 -0.000 0.000 0.265 131 S C -0.478 174.251 174.600 0.215 0.000 1.240 131 S CA -0.569 57.776 58.200 0.241 0.000 0.986 131 S CB 0.830 64.125 63.200 0.159 0.000 0.985 131 S HN 0.538 nan 8.310 nan 0.000 0.562 132 D N -0.456 120.089 120.400 0.241 0.000 2.863 132 D HA 0.471 5.111 4.640 -0.000 0.000 0.245 132 D C -2.041 174.340 176.300 0.135 0.000 1.211 132 D CA -2.166 51.959 54.000 0.208 0.000 0.888 132 D CB 1.936 42.922 40.800 0.310 0.000 1.483 132 D HN 0.233 nan 8.370 nan 0.000 0.533 133 P HA -0.055 nan 4.420 nan 0.000 0.222 133 P C 1.051 178.318 177.300 -0.055 0.000 1.147 133 P CA 0.878 63.981 63.100 0.004 0.000 0.790 133 P CB 0.477 32.177 31.700 0.000 0.000 0.780 134 I N -2.598 117.916 120.570 -0.093 0.000 2.499 134 I HA -0.040 4.130 4.170 -0.000 0.000 0.243 134 I C 1.998 177.907 176.117 -0.346 0.000 1.085 134 I CA 0.939 62.042 61.300 -0.328 0.000 1.422 134 I CB -0.431 37.194 38.000 -0.625 0.000 1.165 134 I HN -0.238 nan 8.210 nan 0.000 0.440 135 F N -0.770 119.240 119.950 0.100 0.000 2.569 135 F HA 0.032 4.559 4.527 -0.000 0.000 0.295 135 F C 0.535 176.469 175.800 0.222 0.000 1.115 135 F CA 0.503 58.593 58.000 0.149 0.000 1.450 135 F CB 0.145 39.239 39.000 0.157 0.000 1.107 135 F HN -0.031 nan 8.300 nan 0.000 0.563 136 Y N 0.447 120.851 120.300 0.173 0.000 2.583 136 Y HA 0.333 4.883 4.550 -0.000 0.000 0.303 136 Y C -2.888 173.037 175.900 0.042 0.000 1.108 136 Y CA -2.794 55.359 58.100 0.088 0.000 1.252 136 Y CB 0.430 38.919 38.460 0.048 0.000 1.114 136 Y HN -0.198 nan 8.280 nan 0.000 0.594 137 P HA 0.146 nan 4.420 nan 0.000 0.271 137 P C -0.886 176.272 177.300 -0.235 0.000 1.216 137 P CA 0.273 63.288 63.100 -0.141 0.000 0.776 137 P CB 1.412 33.023 31.700 -0.149 0.000 0.881 138 V N 4.539 124.360 119.914 -0.155 0.000 2.483 138 V HA 0.356 4.476 4.120 -0.000 0.000 0.297 138 V C 0.004 175.891 176.094 -0.346 0.000 1.027 138 V CA -0.319 61.843 62.300 -0.231 0.000 0.855 138 V CB 1.238 33.006 31.823 -0.091 0.000 0.995 138 V HN 0.491 nan 8.190 nan 0.000 0.424 139 Q N 3.126 122.621 119.800 -0.508 0.000 2.423 139 Q HA 0.672 5.012 4.340 -0.000 0.000 0.278 139 Q C -1.834 173.696 176.000 -0.783 0.000 1.097 139 Q CA -0.648 54.863 55.803 -0.488 0.000 0.809 139 Q CB 3.349 31.944 28.738 -0.238 0.000 1.391 139 Q HN 0.611 nan 8.270 nan 0.000 0.428 140 F N 0.493 120.442 119.950 -0.001 0.000 2.522 140 F HA 0.633 5.160 4.527 -0.000 0.000 0.324 140 F C 0.028 175.828 175.800 -0.000 0.000 1.077 140 F CA -0.904 57.100 58.000 0.006 0.000 0.944 140 F CB 1.714 40.718 39.000 0.007 0.000 1.175 140 F HN 0.242 nan 8.300 nan 0.000 0.468 141 V N -1.152 118.864 119.914 0.170 0.000 3.040 141 V HA 0.544 4.664 4.120 -0.000 0.000 0.312 141 V C 0.329 176.481 176.094 0.096 0.000 1.115 141 V CA -0.931 61.426 62.300 0.095 0.000 0.998 141 V CB 1.818 33.668 31.823 0.045 0.000 1.042 141 V HN 0.816 nan 8.190 nan 0.000 0.433 142 E N 1.138 121.376 120.200 0.064 0.000 2.072 142 E HA -0.029 4.320 4.350 -0.000 0.000 0.191 142 E C 0.857 177.486 176.600 0.047 0.000 0.985 142 E CA 1.557 57.987 56.400 0.050 0.000 0.801 142 E CB 0.120 29.841 29.700 0.035 0.000 0.750 142 E HN 0.690 nan 8.360 nan 0.000 0.452 143 S N -0.047 115.679 115.700 0.044 0.000 2.718 143 S HA 0.254 4.724 4.470 -0.000 0.000 0.294 143 S C 0.601 175.227 174.600 0.044 0.000 1.157 143 S CA -0.534 57.689 58.200 0.039 0.000 1.121 143 S CB 0.476 63.696 63.200 0.035 0.000 1.015 143 S HN 0.141 nan 8.310 nan 0.000 0.479 144 L N 3.646 124.896 121.223 0.044 0.000 2.017 144 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 144 L C 2.827 179.730 176.870 0.054 0.000 1.073 144 L CA 1.818 56.687 54.840 0.047 0.000 0.745 144 L CB -0.538 41.548 42.059 0.047 0.000 0.894 144 L HN 0.826 nan 8.230 nan 0.000 0.432 145 S N -1.137 114.574 115.700 0.018 0.000 2.382 145 S HA -0.204 4.266 4.470 -0.000 0.000 0.228 145 S C 1.563 176.280 174.600 0.194 0.000 1.027 145 S CA 1.335 59.548 58.200 0.021 0.000 0.991 145 S CB -0.409 62.669 63.200 -0.203 0.000 0.823 145 S HN 0.357 nan 8.310 nan 0.000 0.469 146 D N 1.531 122.001 120.400 0.117 0.000 2.117 146 D HA -0.020 4.620 4.640 -0.000 0.000 0.197 146 D C 1.872 178.230 176.300 0.096 0.000 0.987 146 D CA 0.974 55.042 54.000 0.113 0.000 0.829 146 D CB -0.567 40.272 40.800 0.066 0.000 0.961 146 D HN 0.390 nan 8.370 nan 0.000 0.460 147 L N 0.544 121.810 121.223 0.072 0.000 2.017 147 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 147 L C 0.996 177.897 176.870 0.051 0.000 1.073 147 L CA 1.169 56.032 54.840 0.038 0.000 0.745 147 L CB -0.316 41.752 42.059 0.015 0.000 0.894 147 L HN -0.051 nan 8.230 nan 0.000 0.432 151 E N 2.003 122.174 120.200 -0.048 0.000 2.873 151 E HA 0.323 4.673 4.350 -0.000 0.000 0.232 151 E C -2.683 173.892 176.600 -0.040 0.000 1.123 151 E CA -1.562 54.798 56.400 -0.067 0.000 0.809 151 E CB 1.974 31.615 29.700 -0.099 0.000 1.366 151 E HN 0.068 nan 8.360 nan 0.000 0.400 152 P HA 0.046 nan 4.420 nan 0.000 0.267 152 P C -0.300 177.015 177.300 0.026 0.000 1.200 152 P CA -0.154 62.947 63.100 0.002 0.000 0.772 152 P CB 0.853 32.541 31.700 -0.020 0.000 0.855 153 V N 1.932 121.892 119.914 0.077 0.000 2.588 153 V HA 0.376 4.496 4.120 -0.000 0.000 0.304 153 V C 0.019 176.194 176.094 0.135 0.000 1.042 153 V CA -0.394 61.982 62.300 0.128 0.000 0.877 153 V CB 2.003 33.928 31.823 0.170 0.000 0.996 153 V HN 0.496 nan 8.190 nan 0.000 0.425 154 S N 3.755 119.553 115.700 0.163 0.000 2.528 154 S HA 0.683 5.153 4.470 -0.000 0.000 0.303 154 S C 0.025 174.715 174.600 0.150 0.000 1.123 154 S CA -0.307 57.969 58.200 0.127 0.000 1.138 154 S CB 0.380 63.633 63.200 0.089 0.000 0.984 154 S HN 1.053 nan 8.310 nan 0.000 0.474 155 A N 6.432 129.319 122.820 0.111 0.000 2.320 155 A HA 0.575 4.895 4.320 -0.000 0.000 0.287 155 A C -1.788 175.807 177.584 0.017 0.000 1.181 155 A CA -1.496 50.591 52.037 0.084 0.000 0.831 155 A CB 0.306 19.362 19.000 0.093 0.000 1.102 155 A HN 0.596 nan 8.150 nan 0.000 0.513 156 P HA -0.039 nan 4.420 nan 0.000 0.218 156 P C 0.235 177.577 177.300 0.069 0.000 1.149 156 P CA 1.039 64.119 63.100 -0.033 0.000 0.817 156 P CB 0.238 31.834 31.700 -0.172 0.000 0.785 157 V N -0.970 119.013 119.914 0.114 0.000 2.932 157 V HA 0.424 4.544 4.120 -0.000 0.000 0.307 157 V C -1.654 174.501 176.094 0.102 0.000 1.147 157 V CA -1.188 61.182 62.300 0.118 0.000 0.951 157 V CB 2.215 34.131 31.823 0.155 0.000 1.031 157 V HN -0.299 nan 8.190 nan 0.000 0.426 158 I N 5.030 125.636 120.570 0.059 0.000 2.362 158 I HA 0.498 4.668 4.170 -0.000 0.000 0.289 158 I C -0.132 175.996 176.117 0.019 0.000 0.994 158 I CA -0.409 60.919 61.300 0.046 0.000 1.158 158 I CB 1.736 39.740 38.000 0.007 0.000 1.315 158 I HN 0.620 nan 8.210 nan 0.000 0.451 159 E N 5.624 125.845 120.200 0.035 0.000 2.216 159 E HA 0.522 4.872 4.350 -0.000 0.000 0.279 159 E C -1.157 175.378 176.600 -0.107 0.000 0.997 159 E CA -0.666 55.694 56.400 -0.067 0.000 0.817 159 E CB 2.555 32.252 29.700 -0.004 0.000 1.096 159 E HN 0.244 nan 8.360 nan 0.000 0.393 160 V N 3.950 123.703 119.914 -0.269 0.000 2.482 160 V HA 0.261 4.381 4.120 -0.000 0.000 0.295 160 V C -1.269 174.664 176.094 -0.270 0.000 1.026 160 V CA -0.888 61.317 62.300 -0.157 0.000 0.856 160 V CB 0.357 32.114 31.823 -0.109 0.000 1.001 160 V HN 0.582 nan 8.190 nan 0.000 0.424 161 Y N 2.849 123.169 120.300 0.034 0.000 2.341 161 Y HA 0.748 5.298 4.550 -0.000 0.000 0.337 161 Y C 0.752 176.670 175.900 0.030 0.000 1.014 161 Y CA -0.518 57.604 58.100 0.037 0.000 1.111 161 Y CB 2.252 40.737 38.460 0.042 0.000 1.194 161 Y HN 0.747 nan 8.280 nan 0.000 0.462 162 T N -1.273 113.377 114.554 0.160 0.000 2.816 162 T HA 0.434 4.783 4.350 -0.000 0.000 0.299 162 T C -0.769 173.999 174.700 0.113 0.000 1.230 162 T CA -1.326 60.839 62.100 0.109 0.000 1.007 162 T CB 1.383 70.280 68.868 0.048 0.000 1.289 162 T HN 0.551 nan 8.240 nan 0.000 0.508 163 E N 0.363 120.620 120.200 0.095 0.000 2.418 163 E HA 0.021 4.371 4.350 -0.000 0.000 0.261 163 E C 0.903 177.572 176.600 0.116 0.000 1.070 163 E CA -0.343 56.119 56.400 0.103 0.000 0.931 163 E CB 0.422 30.171 29.700 0.082 0.000 0.954 163 E HN 0.716 nan 8.360 nan 0.000 0.439 164 H N 2.761 121.858 119.070 0.044 0.000 2.421 164 H HA -0.152 4.404 4.556 -0.000 0.000 0.298 164 H C 1.346 176.694 175.328 0.033 0.000 1.087 164 H CA 1.760 57.829 56.048 0.035 0.000 1.330 164 H CB 0.366 30.148 29.762 0.033 0.000 1.388 164 H HN 0.642 nan 8.280 nan 0.000 0.526 165 D N 1.283 121.659 120.400 -0.040 0.000 2.221 165 D HA -0.181 4.459 4.640 -0.000 0.000 0.204 165 D C 1.907 178.160 176.300 -0.079 0.000 0.982 165 D CA 1.483 55.439 54.000 -0.074 0.000 0.857 165 D CB -0.839 39.969 40.800 0.013 0.000 0.934 165 D HN 0.754 nan 8.370 nan 0.000 0.475 166 I N -3.823 116.717 120.570 -0.050 0.000 4.018 166 I HA 0.175 4.345 4.170 -0.000 0.000 0.337 166 I C 1.894 177.959 176.117 -0.087 0.000 1.327 166 I CA -0.482 60.808 61.300 -0.017 0.000 1.100 166 I CB -0.015 38.026 38.000 0.068 0.000 1.025 166 I HN -0.211 nan 8.210 nan 0.000 0.396 167 Q N 1.118 120.840 119.800 -0.129 0.000 2.096 167 Q HA -0.275 4.065 4.340 -0.000 0.000 0.204 167 Q C 2.018 177.958 176.000 -0.100 0.000 0.982 167 Q CA 2.446 58.175 55.803 -0.124 0.000 0.850 167 Q CB -0.351 28.322 28.738 -0.108 0.000 0.901 167 Q HN 0.711 nan 8.270 nan 0.000 0.422 168 H N 0.955 119.926 119.070 -0.164 0.000 2.353 168 H HA -0.130 4.425 4.556 -0.000 0.000 0.300 168 H C 1.378 176.656 175.328 -0.083 0.000 1.090 168 H CA 2.003 57.984 56.048 -0.113 0.000 1.327 168 H CB 0.049 29.748 29.762 -0.105 0.000 1.383 168 H HN 0.202 nan 8.280 nan 0.000 0.508 169 D N 0.217 120.546 120.400 -0.118 0.000 2.097 169 D HA -0.146 4.494 4.640 -0.000 0.000 0.195 169 D C 2.452 178.639 176.300 -0.189 0.000 0.989 169 D CA 1.498 55.434 54.000 -0.107 0.000 0.827 169 D CB -0.314 40.533 40.800 0.079 0.000 0.966 169 D HN 0.474 nan 8.370 nan 0.000 0.456 170 I N 0.854 121.227 120.570 -0.328 0.000 2.179 170 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 170 I C 2.268 178.228 176.117 -0.262 0.000 1.088 170 I CA 1.146 62.148 61.300 -0.497 0.000 1.357 170 I CB -0.444 37.216 38.000 -0.567 0.000 1.051 170 I HN 0.003 nan 8.210 nan 0.000 0.409 171 T N 0.217 114.640 114.554 -0.218 0.000 2.684 171 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 171 T C 1.745 176.350 174.700 -0.159 0.000 1.036 171 T CA 1.490 63.494 62.100 -0.160 0.000 1.148 171 T CB -0.277 68.511 68.868 -0.134 0.000 0.863 171 T HN 0.425 nan 8.240 nan 0.000 0.436 172 E N 0.324 120.375 120.200 -0.248 0.000 2.150 172 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 172 E C 2.436 178.977 176.600 -0.098 0.000 0.985 172 E CA 1.187 57.467 56.400 -0.201 0.000 0.814 172 E CB -0.153 29.362 29.700 -0.309 0.000 0.752 172 E HN 0.408 nan 8.360 nan 0.000 0.466 173 T N 1.578 116.091 114.554 -0.069 0.000 2.737 173 T HA -0.098 4.252 4.350 -0.000 0.000 0.265 173 T C 1.886 176.613 174.700 0.044 0.000 1.038 173 T CA 0.674 62.781 62.100 0.012 0.000 1.144 173 T CB -0.005 68.928 68.868 0.109 0.000 0.866 173 T HN 0.049 nan 8.240 nan 0.000 0.434 174 I N 1.831 122.436 120.570 0.059 0.000 2.179 174 I HA -0.123 4.047 4.170 -0.000 0.000 0.242 174 I C 2.672 178.879 176.117 0.150 0.000 1.088 174 I CA 1.503 62.913 61.300 0.183 0.000 1.357 174 I CB -1.858 36.193 38.000 0.086 0.000 1.051 174 I HN 0.259 nan 8.210 nan 0.000 0.409 175 T N 0.823 115.401 114.554 0.040 0.000 2.684 175 T HA -0.254 4.096 4.350 -0.000 0.000 0.267 175 T C 1.998 176.695 174.700 -0.005 0.000 1.036 175 T CA 1.794 63.905 62.100 0.019 0.000 1.148 175 T CB -0.197 68.662 68.868 -0.015 0.000 0.863 175 T HN 0.275 nan 8.240 nan 0.000 0.436 176 K N 0.837 121.217 120.400 -0.035 0.000 2.057 176 K HA 0.024 4.344 4.320 -0.000 0.000 0.207 176 K C 2.367 178.882 176.600 -0.141 0.000 1.049 176 K CA 1.203 57.449 56.287 -0.069 0.000 0.931 176 K CB -0.240 32.222 32.500 -0.063 0.000 0.714 176 K HN 0.294 nan 8.250 nan 0.000 0.440 177 A N -0.154 122.533 122.820 -0.223 0.000 2.072 177 A HA 0.086 4.406 4.320 -0.000 0.000 0.216 177 A C 0.152 177.193 177.584 -0.905 0.000 1.156 177 A CA 0.491 52.181 52.037 -0.578 0.000 0.701 177 A CB 0.087 18.631 19.000 -0.759 0.000 0.816 177 A HN 0.244 nan 8.150 nan 0.000 0.458 178 F N -1.013 118.885 119.950 -0.086 0.000 2.686 178 F HA 0.367 4.894 4.527 -0.000 0.000 0.365 178 F C -2.143 173.583 175.800 -0.123 0.000 1.196 178 F CA -2.130 55.779 58.000 -0.152 0.000 1.198 178 F CB 1.415 40.314 39.000 -0.169 0.000 1.454 178 F HN -0.024 nan 8.300 nan 0.000 0.539 179 P HA -0.139 nan 4.420 nan 0.000 0.225 179 P C 1.418 178.735 177.300 0.029 0.000 1.148 179 P CA 0.948 64.052 63.100 0.008 0.000 0.779 179 P CB 0.300 31.997 31.700 -0.005 0.000 0.780 180 A N -0.823 122.009 122.820 0.019 0.000 2.206 180 A HA 0.181 4.501 4.320 -0.000 0.000 0.211 180 A C 0.994 178.614 177.584 0.060 0.000 1.158 180 A CA 0.536 52.608 52.037 0.057 0.000 0.761 180 A CB -0.728 18.343 19.000 0.118 0.000 0.801 180 A HN 0.203 nan 8.150 nan 0.000 0.473 181 V N -3.845 116.098 119.914 0.049 0.000 3.074 181 V HA 0.721 4.840 4.120 -0.000 0.000 0.314 181 V C -1.606 174.513 176.094 0.042 0.000 1.117 181 V CA -1.271 61.054 62.300 0.043 0.000 1.014 181 V CB 1.999 33.830 31.823 0.012 0.000 1.057 181 V HN 0.061 nan 8.190 nan 0.000 0.438 182 D N 0.772 121.193 120.400 0.035 0.000 2.340 182 D HA 0.687 5.327 4.640 -0.000 0.000 0.240 182 D C -0.926 175.384 176.300 0.016 0.000 1.001 182 D CA -0.200 53.816 54.000 0.028 0.000 0.888 182 D CB 2.301 43.120 40.800 0.032 0.000 1.310 182 D HN 0.569 nan 8.370 nan 0.000 0.474 183 V N 2.246 122.164 119.914 0.006 0.000 2.398 183 V HA 0.418 4.537 4.120 -0.000 0.000 0.286 183 V C 0.175 176.267 176.094 -0.004 0.000 1.026 183 V CA -0.640 61.655 62.300 -0.009 0.000 0.868 183 V CB 1.288 33.096 31.823 -0.026 0.000 0.982 183 V HN 0.365 nan 8.190 nan 0.000 0.443 184 I N 5.057 125.626 120.570 -0.002 0.000 2.339 184 I HA 0.467 4.637 4.170 -0.000 0.000 0.290 184 I C 0.436 176.554 176.117 0.001 0.000 0.994 184 I CA -0.471 60.833 61.300 0.008 0.000 1.191 184 I CB 1.294 39.307 38.000 0.022 0.000 1.343 184 I HN 0.532 nan 8.210 nan 0.000 0.458 185 R N 5.317 125.821 120.500 0.007 0.000 2.248 185 R HA 0.276 4.616 4.340 -0.000 0.000 0.328 185 R C 0.149 176.486 176.300 0.062 0.000 1.067 185 R CA -0.142 55.966 56.100 0.014 0.000 0.924 185 R CB 1.014 31.305 30.300 -0.015 0.000 1.013 185 R HN 0.598 nan 8.270 nan 0.000 0.454 186 V N 4.016 123.965 119.914 0.058 0.000 2.426 186 V HA -0.027 4.093 4.120 -0.000 0.000 0.242 186 V C 0.372 176.560 176.094 0.156 0.000 1.036 186 V CA 1.451 63.793 62.300 0.071 0.000 1.044 186 V CB -0.512 31.319 31.823 0.014 0.000 0.688 186 V HN 0.945 nan 8.190 nan 0.000 0.462 187 N N -2.282 116.523 118.700 0.176 0.000 3.364 187 N HA 0.176 4.916 4.740 -0.000 0.000 0.294 187 N C -0.302 175.331 175.510 0.205 0.000 1.562 187 N CA -0.393 52.819 53.050 0.270 0.000 0.862 187 N CB 0.070 38.628 38.487 0.119 0.000 1.691 187 N HN -0.233 nan 8.380 nan 0.000 0.572 188 D N -0.589 119.918 120.400 0.177 0.000 2.310 188 D HA -0.034 4.606 4.640 -0.000 0.000 0.212 188 D C 0.044 176.478 176.300 0.222 0.000 0.965 188 D CA 1.208 55.282 54.000 0.123 0.000 0.879 188 D CB 0.120 40.844 40.800 -0.126 0.000 0.921 188 D HN 0.643 nan 8.370 nan 0.000 0.510 189 E N -0.880 119.415 120.200 0.158 0.000 2.601 189 E HA 0.142 4.492 4.350 -0.000 0.000 0.219 189 E C 0.278 176.945 176.600 0.112 0.000 0.964 189 E CA -0.150 56.343 56.400 0.156 0.000 1.050 189 E CB 1.281 31.081 29.700 0.168 0.000 1.068 189 E HN -0.079 nan 8.360 nan 0.000 0.496 190 K N 1.571 121.998 120.400 0.044 0.000 2.443 190 K HA 0.450 4.770 4.320 -0.000 0.000 0.252 190 K C -1.492 175.044 176.600 -0.108 0.000 0.933 190 K CA -0.444 55.766 56.287 -0.128 0.000 0.792 190 K CB 1.214 33.623 32.500 -0.152 0.000 1.185 190 K HN -0.067 nan 8.250 nan 0.000 0.425 191 L N 2.888 124.009 121.223 -0.169 0.000 2.342 191 L HA 0.494 4.834 4.340 -0.000 0.000 0.271 191 L C -0.536 176.255 176.870 -0.132 0.000 1.008 191 L CA -1.239 53.533 54.840 -0.113 0.000 0.818 191 L CB 1.881 43.881 42.059 -0.097 0.000 1.296 191 L HN 0.556 nan 8.230 nan 0.000 0.427 192 N N 2.483 121.141 118.700 -0.070 0.000 2.400 192 N HA 0.566 5.306 4.740 -0.000 0.000 0.288 192 N C -0.898 174.599 175.510 -0.023 0.000 1.024 192 N CA -0.303 52.723 53.050 -0.040 0.000 0.894 192 N CB 2.232 40.719 38.487 -0.000 0.000 1.173 192 N HN 0.420 nan 8.380 nan 0.000 0.487 193 I N 1.918 122.476 120.570 -0.020 0.000 2.321 193 I HA 0.370 4.540 4.170 -0.000 0.000 0.291 193 I C 0.192 176.317 176.117 0.014 0.000 0.998 193 I CA -0.902 60.389 61.300 -0.015 0.000 1.227 193 I CB 1.099 39.071 38.000 -0.046 0.000 1.368 193 I HN 0.176 nan 8.210 nan 0.000 0.466 194 V N 3.974 123.904 119.914 0.028 0.000 3.102 194 V HA 0.700 4.820 4.120 -0.000 0.000 0.312 194 V C -2.845 173.283 176.094 0.056 0.000 1.135 194 V CA -2.793 59.540 62.300 0.056 0.000 1.022 194 V CB 1.629 33.498 31.823 0.078 0.000 1.056 194 V HN 0.381 nan 8.190 nan 0.000 0.436 195 P HA 0.152 nan 4.420 nan 0.000 0.268 195 P C -0.676 176.672 177.300 0.080 0.000 1.208 195 P CA -0.140 63.005 63.100 0.075 0.000 0.777 195 P CB 0.311 32.056 31.700 0.076 0.000 0.875 196 K N 1.640 122.084 120.400 0.073 0.000 2.484 196 K HA 0.206 4.526 4.320 -0.000 0.000 0.280 196 K C 1.210 177.855 176.600 0.075 0.000 1.013 196 K CA 1.134 57.460 56.287 0.065 0.000 1.029 196 K CB -0.759 31.775 32.500 0.057 0.000 0.902 196 K HN 0.749 nan 8.250 nan 0.000 0.481 197 G N 1.925 110.762 108.800 0.062 0.000 2.199 197 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.254 197 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.254 197 G C -0.067 174.873 174.900 0.066 0.000 0.982 197 G CA 0.093 45.227 45.100 0.057 0.000 0.632 197 G HN 0.529 nan 8.290 nan 0.000 0.529 198 V N 1.750 121.722 119.914 0.098 0.000 2.583 198 V HA 0.691 4.811 4.120 -0.000 0.000 0.287 198 V C 0.681 176.823 176.094 0.079 0.000 1.051 198 V CA 0.692 63.065 62.300 0.121 0.000 1.010 198 V CB 1.289 33.218 31.823 0.177 0.000 0.988 198 V HN 1.480 nan 8.190 nan 0.000 0.478 199 S N 3.221 118.959 115.700 0.063 0.000 2.615 199 S HA 0.409 4.879 4.470 -0.000 0.000 0.268 199 S C 0.147 174.775 174.600 0.046 0.000 1.146 199 S CA -0.940 57.291 58.200 0.053 0.000 0.818 199 S CB 1.481 64.701 63.200 0.033 0.000 1.111 199 S HN 0.474 nan 8.310 nan 0.000 0.465 200 K N 1.009 121.438 120.400 0.050 0.000 2.032 200 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 200 K C 2.139 178.751 176.600 0.020 0.000 1.048 200 K CA 1.953 58.267 56.287 0.045 0.000 0.927 200 K CB -0.264 32.262 32.500 0.044 0.000 0.712 200 K HN 0.783 nan 8.250 nan 0.000 0.441 201 E N 1.068 121.275 120.200 0.011 0.000 2.106 201 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 201 E C 1.951 178.537 176.600 -0.023 0.000 0.984 201 E CA 1.333 57.731 56.400 -0.003 0.000 0.806 201 E CB -0.223 29.478 29.700 0.001 0.000 0.750 201 E HN 0.249 nan 8.360 nan 0.000 0.458 202 A N 1.838 124.638 122.820 -0.033 0.000 1.930 202 A HA 0.032 4.352 4.320 -0.000 0.000 0.217 202 A C 2.539 180.046 177.584 -0.128 0.000 1.175 202 A CA 1.708 53.699 52.037 -0.077 0.000 0.627 202 A CB -1.163 17.789 19.000 -0.079 0.000 0.815 202 A HN 0.421 nan 8.150 nan 0.000 0.443 203 G N -0.214 108.527 108.800 -0.099 0.000 2.404 203 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.215 203 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.215 203 G C 1.467 176.343 174.900 -0.041 0.000 1.174 203 G CA 1.124 46.165 45.100 -0.099 0.000 0.780 203 G HN 0.421 nan 8.290 nan 0.000 0.537 204 L N 1.593 122.805 121.223 -0.018 0.000 2.012 204 L HA 0.048 4.388 4.340 -0.000 0.000 0.210 204 L C 3.095 179.942 176.870 -0.038 0.000 1.073 204 L CA 2.168 56.998 54.840 -0.016 0.000 0.748 204 L CB -0.874 41.179 42.059 -0.010 0.000 0.891 204 L HN 0.257 nan 8.230 nan 0.000 0.431 205 A N -0.993 121.799 122.820 -0.047 0.000 1.940 205 A HA -0.227 4.092 4.320 -0.000 0.000 0.219 205 A C 2.273 179.826 177.584 -0.051 0.000 1.176 205 A CA 2.002 54.009 52.037 -0.051 0.000 0.631 205 A CB -0.946 18.023 19.000 -0.052 0.000 0.814 205 A HN 0.461 nan 8.150 nan 0.000 0.446 206 L N -0.436 120.751 121.223 -0.061 0.000 2.093 206 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 206 L C 2.441 179.355 176.870 0.074 0.000 1.085 206 L CA 1.558 56.392 54.840 -0.010 0.000 0.755 206 L CB -0.261 41.739 42.059 -0.099 0.000 0.904 206 L HN 0.176 nan 8.230 nan 0.000 0.435 207 V N -0.523 119.399 119.914 0.014 0.000 2.358 207 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 207 V C 2.688 178.670 176.094 -0.186 0.000 1.047 207 V CA 1.479 63.713 62.300 -0.110 0.000 1.035 207 V CB -1.099 30.666 31.823 -0.098 0.000 0.658 207 V HN 0.553 nan 8.190 nan 0.000 0.452 208 A N 0.877 123.616 122.820 -0.134 0.000 1.877 208 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 208 A C 2.585 180.098 177.584 -0.117 0.000 1.186 208 A CA 2.430 54.380 52.037 -0.144 0.000 0.620 208 A CB -0.887 18.056 19.000 -0.094 0.000 0.822 208 A HN 0.683 nan 8.150 nan 0.000 0.443 209 S N 0.090 115.748 115.700 -0.070 0.000 2.370 209 S HA -0.257 4.213 4.470 -0.000 0.000 0.226 209 S C 1.826 176.401 174.600 -0.042 0.000 1.033 209 S CA 1.768 59.943 58.200 -0.041 0.000 1.011 209 S CB -0.504 62.688 63.200 -0.012 0.000 0.852 209 S HN 0.575 nan 8.310 nan 0.000 0.457 210 E N 1.595 121.769 120.200 -0.043 0.000 2.160 210 E HA -0.035 4.315 4.350 -0.000 0.000 0.195 210 E C 1.649 178.166 176.600 -0.138 0.000 0.991 210 E CA 1.213 57.573 56.400 -0.067 0.000 0.810 210 E CB -0.568 29.027 29.700 -0.175 0.000 0.742 210 E HN 0.707 nan 8.360 nan 0.000 0.466 211 L N -1.009 120.094 121.223 -0.200 0.000 2.591 211 L HA 0.251 4.591 4.340 -0.000 0.000 0.228 211 L C 1.342 178.136 176.870 -0.127 0.000 1.133 211 L CA 0.303 55.015 54.840 -0.213 0.000 0.880 211 L CB -0.151 41.691 42.059 -0.361 0.000 1.033 211 L HN 0.413 nan 8.230 nan 0.000 0.450 212 G N 0.608 109.354 108.800 -0.089 0.000 2.143 212 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.248 212 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.248 212 G C 0.039 174.906 174.900 -0.055 0.000 0.991 212 G CA 0.095 45.161 45.100 -0.057 0.000 0.689 212 G HN 0.264 nan 8.290 nan 0.000 0.522 213 L N 0.415 121.594 121.223 -0.073 0.000 2.332 213 L HA 0.800 5.139 4.340 -0.000 0.000 0.269 213 L C 1.007 177.847 176.870 -0.051 0.000 1.016 213 L CA -0.466 54.337 54.840 -0.062 0.000 0.809 213 L CB 1.895 43.905 42.059 -0.083 0.000 1.280 213 L HN 0.346 nan 8.230 nan 0.000 0.447 217 D N 0.426 120.817 120.400 -0.016 0.000 2.339 217 D HA 0.121 4.761 4.640 -0.000 0.000 0.217 217 D C 0.060 176.336 176.300 -0.040 0.000 1.050 217 D CA 0.367 54.356 54.000 -0.019 0.000 0.856 217 D CB 1.290 42.077 40.800 -0.022 0.000 0.922 217 D HN 0.074 nan 8.370 nan 0.000 0.518 218 V N 1.405 121.291 119.914 -0.046 0.000 2.435 218 V HA 0.236 4.356 4.120 -0.000 0.000 0.290 218 V C 0.328 176.370 176.094 -0.087 0.000 1.030 218 V CA -0.799 61.462 62.300 -0.065 0.000 0.881 218 V CB 2.415 34.207 31.823 -0.051 0.000 0.983 218 V HN -0.236 nan 8.190 nan 0.000 0.445 219 V N 4.026 123.858 119.914 -0.137 0.000 2.370 219 V HA 0.760 4.880 4.120 -0.000 0.000 0.279 219 V C 0.388 176.403 176.094 -0.131 0.000 1.029 219 V CA -0.331 61.865 62.300 -0.174 0.000 0.870 219 V CB 1.332 32.965 31.823 -0.317 0.000 0.984 219 V HN 1.000 nan 8.190 nan 0.000 0.451 220 A N 6.635 129.394 122.820 -0.101 0.000 2.343 220 A HA 0.880 5.200 4.320 -0.000 0.000 0.316 220 A C -0.757 176.782 177.584 -0.075 0.000 1.104 220 A CA -0.524 51.471 52.037 -0.070 0.000 0.768 220 A CB 0.838 19.815 19.000 -0.038 0.000 1.213 220 A HN 0.772 nan 8.150 nan 0.000 0.456 221 I N 2.837 123.365 120.570 -0.069 0.000 2.382 221 I HA 0.568 4.738 4.170 -0.000 0.000 0.286 221 I C 0.641 176.749 176.117 -0.015 0.000 1.002 221 I CA -0.277 60.983 61.300 -0.066 0.000 1.135 221 I CB 1.884 39.825 38.000 -0.099 0.000 1.288 221 I HN 0.743 nan 8.210 nan 0.000 0.448 222 G N 3.802 112.610 108.800 0.014 0.000 2.818 222 G HA2 0.515 4.475 3.960 -0.000 0.000 0.286 222 G HA3 0.515 4.475 3.960 -0.000 0.000 0.286 222 G C -0.119 174.855 174.900 0.123 0.000 1.364 222 G CA -0.197 44.946 45.100 0.071 0.000 0.938 222 G HN 0.740 nan 8.290 nan 0.000 0.490 223 H N -2.276 116.762 119.070 -0.054 0.000 3.935 223 H HA 0.248 4.804 4.556 -0.000 0.000 0.264 223 H C -0.035 175.222 175.328 -0.119 0.000 1.148 223 H CA 0.025 56.029 56.048 -0.073 0.000 1.177 223 H CB 0.578 30.304 29.762 -0.060 0.000 1.511 223 H HN 0.462 nan 8.280 nan 0.000 0.745 224 Q N -0.394 119.078 119.800 -0.547 0.000 2.633 224 Q HA 0.271 4.611 4.340 -0.000 0.000 0.292 224 Q C 0.062 175.880 176.000 -0.304 0.000 1.089 224 Q CA -1.177 54.310 55.803 -0.526 0.000 0.811 224 Q CB 1.564 29.971 28.738 -0.552 0.000 1.472 224 Q HN -0.030 nan 8.270 nan 0.000 0.464 225 Y N 1.465 121.702 120.300 -0.105 0.000 2.207 225 Y HA -0.236 4.314 4.550 -0.000 0.000 0.287 225 Y C 2.022 177.897 175.900 -0.042 0.000 1.156 225 Y CA 1.820 59.888 58.100 -0.054 0.000 1.182 225 Y CB -0.206 38.233 38.460 -0.034 0.000 0.979 225 Y HN 0.695 nan 8.280 nan 0.000 0.521 226 D N -0.923 119.530 120.400 0.088 0.000 2.348 226 D HA -0.138 4.502 4.640 -0.000 0.000 0.216 226 D C 0.764 177.081 176.300 0.028 0.000 0.970 226 D CA 1.006 55.038 54.000 0.054 0.000 0.889 226 D CB -0.368 40.454 40.800 0.036 0.000 0.912 226 D HN 0.348 nan 8.370 nan 0.000 0.524 227 D N 0.306 120.706 120.400 -0.000 0.000 2.348 227 D HA 0.057 4.697 4.640 -0.000 0.000 0.211 227 D C 2.265 178.573 176.300 0.014 0.000 0.998 227 D CA -0.074 53.928 54.000 0.002 0.000 0.873 227 D CB 0.360 41.150 40.800 -0.015 0.000 0.925 227 D HN 0.276 nan 8.370 nan 0.000 0.524 228 L N 0.811 122.052 121.223 0.030 0.000 2.012 228 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 228 L C -1.223 175.667 176.870 0.035 0.000 1.073 228 L CA 1.004 55.869 54.840 0.041 0.000 0.748 228 L CB -1.426 40.680 42.059 0.078 0.000 0.891 228 L HN -0.020 nan 8.230 nan 0.000 0.431 232 E N 2.115 122.329 120.200 0.022 0.000 2.107 232 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 232 E C 1.997 178.607 176.600 0.017 0.000 0.982 232 E CA 1.368 57.782 56.400 0.024 0.000 0.809 232 E CB 0.220 29.934 29.700 0.024 0.000 0.756 232 E HN 0.465 nan 8.360 nan 0.000 0.459 233 L N 0.722 121.952 121.223 0.011 0.000 2.270 233 L HA 0.175 4.515 4.340 -0.000 0.000 0.210 233 L C 1.242 178.112 176.870 0.001 0.000 1.104 233 L CA 0.065 54.908 54.840 0.005 0.000 0.804 233 L CB -0.148 41.911 42.059 0.001 0.000 0.937 233 L HN 0.071 nan 8.230 nan 0.000 0.450 234 A N 0.135 122.954 122.820 -0.002 0.000 2.425 234 A HA 0.345 4.665 4.320 -0.000 0.000 0.242 234 A C 1.543 179.126 177.584 -0.001 0.000 1.077 234 A CA 0.405 52.436 52.037 -0.010 0.000 0.781 234 A CB 0.253 19.241 19.000 -0.021 0.000 1.020 234 A HN 0.324 nan 8.150 nan 0.000 0.494 235 G N -0.006 108.791 108.800 -0.005 0.000 2.469 235 G HA2 0.044 4.004 3.960 -0.000 0.000 0.219 235 G HA3 0.044 4.004 3.960 -0.000 0.000 0.219 235 G C 0.398 175.313 174.900 0.026 0.000 1.150 235 G CA 1.500 46.606 45.100 0.010 0.000 0.763 235 G HN 0.833 nan 8.290 nan 0.000 0.561 236 L N 0.688 121.915 121.223 0.007 0.000 2.406 236 L HA 0.722 5.061 4.340 -0.000 0.000 0.270 236 L C -0.063 176.804 176.870 -0.005 0.000 0.982 236 L CA -0.798 54.059 54.840 0.029 0.000 0.843 236 L CB 1.491 43.560 42.059 0.017 0.000 1.225 236 L HN 0.024 nan 8.230 nan 0.000 0.412 237 G N 4.567 113.388 108.800 0.034 0.000 2.370 237 G HA2 0.598 4.558 3.960 -0.000 0.000 0.317 237 G HA3 0.598 4.558 3.960 -0.000 0.000 0.317 237 G C -1.428 173.495 174.900 0.038 0.000 1.162 237 G CA -0.401 44.710 45.100 0.017 0.000 0.922 237 G HN 0.437 nan 8.290 nan 0.000 0.454 238 V N 1.726 121.628 119.914 -0.019 0.000 2.495 238 V HA 0.755 4.875 4.120 -0.000 0.000 0.298 238 V C 0.559 176.653 176.094 -0.000 0.000 1.031 238 V CA -0.643 61.637 62.300 -0.032 0.000 0.871 238 V CB 1.151 32.844 31.823 -0.216 0.000 0.988 238 V HN 1.056 nan 8.190 nan 0.000 0.432 242 N N 1.633 120.331 118.700 -0.003 0.000 2.461 242 N HA 0.309 5.049 4.740 -0.000 0.000 0.188 242 N C 0.988 176.512 175.510 0.024 0.000 1.134 242 N CA 0.617 53.669 53.050 0.004 0.000 0.878 242 N CB 0.481 38.965 38.487 -0.005 0.000 0.972 242 N HN 0.481 nan 8.380 nan 0.000 0.456 243 A N 1.554 124.388 122.820 0.024 0.000 2.425 243 A HA 0.375 4.695 4.320 -0.000 0.000 0.242 243 A C 0.931 178.484 177.584 -0.051 0.000 1.077 243 A CA -0.570 51.459 52.037 -0.014 0.000 0.781 243 A CB 0.378 19.367 19.000 -0.018 0.000 1.020 243 A HN 0.210 nan 8.150 nan 0.000 0.494 244 V N -0.541 119.303 119.914 -0.116 0.000 2.963 244 V HA 0.176 4.296 4.120 -0.000 0.000 0.306 244 V C -1.693 174.370 176.094 -0.051 0.000 1.077 244 V CA -0.795 61.452 62.300 -0.088 0.000 1.124 244 V CB -0.100 31.649 31.823 -0.123 0.000 0.987 244 V HN 0.736 nan 8.190 nan 0.000 0.487 245 P HA -0.199 nan 4.420 nan 0.000 0.216 245 P C 1.648 178.956 177.300 0.013 0.000 1.154 245 P CA 2.007 65.108 63.100 0.003 0.000 0.865 245 P CB 0.155 31.861 31.700 0.010 0.000 0.789 246 E N -0.341 119.875 120.200 0.028 0.000 2.085 246 E HA -0.187 4.162 4.350 -0.000 0.000 0.194 246 E C 1.903 178.529 176.600 0.042 0.000 0.994 246 E CA 1.137 57.572 56.400 0.057 0.000 0.801 246 E CB -0.500 29.277 29.700 0.129 0.000 0.743 246 E HN 0.167 nan 8.360 nan 0.000 0.453 247 I N 0.828 121.395 120.570 -0.005 0.000 2.226 247 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 247 I C 2.493 178.613 176.117 0.006 0.000 1.100 247 I CA 1.136 62.423 61.300 -0.022 0.000 1.374 247 I CB -0.220 37.710 38.000 -0.116 0.000 1.057 247 I HN 0.054 nan 8.210 nan 0.000 0.413 248 K N 0.598 121.002 120.400 0.006 0.000 2.097 248 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 248 K C 2.250 178.873 176.600 0.038 0.000 1.049 248 K CA 1.161 57.465 56.287 0.029 0.000 0.933 248 K CB -0.178 32.337 32.500 0.025 0.000 0.717 248 K HN 0.309 nan 8.250 nan 0.000 0.442 249 R N 0.991 121.510 120.500 0.031 0.000 2.115 249 R HA -0.081 4.259 4.340 -0.000 0.000 0.230 249 R C 1.994 178.317 176.300 0.037 0.000 1.111 249 R CA 1.169 57.288 56.100 0.032 0.000 0.976 249 R CB -0.024 30.294 30.300 0.029 0.000 0.870 249 R HN 0.148 nan 8.270 nan 0.000 0.445 250 K N 0.109 120.534 120.400 0.041 0.000 2.305 250 K HA 0.110 4.430 4.320 -0.000 0.000 0.199 250 K C 0.770 177.399 176.600 0.049 0.000 1.047 250 K CA 0.229 56.542 56.287 0.043 0.000 0.976 250 K CB 0.328 32.856 32.500 0.047 0.000 0.765 250 K HN 0.067 nan 8.250 nan 0.000 0.474 251 A N 1.680 124.534 122.820 0.057 0.000 2.346 251 A HA 0.006 4.326 4.320 -0.000 0.000 0.252 251 A C 0.336 177.979 177.584 0.097 0.000 1.089 251 A CA -0.211 51.872 52.037 0.077 0.000 0.797 251 A CB 0.261 19.315 19.000 0.091 0.000 1.047 251 A HN 0.081 nan 8.150 nan 0.000 0.494 252 D N -0.850 119.627 120.400 0.128 0.000 2.234 252 D HA 0.000 4.640 4.640 -0.000 0.000 0.205 252 D C -0.129 176.305 176.300 0.223 0.000 0.962 252 D CA 1.192 55.282 54.000 0.149 0.000 0.855 252 D CB 0.221 41.120 40.800 0.165 0.000 0.951 252 D HN 0.547 nan 8.370 nan 0.000 0.500 253 W N 1.020 122.327 121.300 0.012 0.000 3.439 253 W HA 0.373 5.032 4.660 -0.000 0.000 0.323 253 W C -2.027 174.505 176.519 0.022 0.000 1.174 253 W CA -0.851 56.505 57.345 0.019 0.000 1.224 253 W CB 0.965 30.436 29.460 0.018 0.000 1.348 253 W HN -0.511 nan 8.180 nan 0.000 0.498 254 V N 5.179 125.387 119.914 0.489 0.000 2.417 254 V HA 0.453 4.572 4.120 -0.000 0.000 0.291 254 V C 0.378 176.728 176.094 0.427 0.000 1.024 254 V CA -0.252 62.246 62.300 0.330 0.000 0.861 254 V CB 1.278 33.198 31.823 0.162 0.000 0.985 254 V HN 0.562 nan 8.190 nan 0.000 0.436 255 T N 4.419 119.138 114.554 0.276 0.000 2.889 255 T HA 0.517 4.867 4.350 -0.000 0.000 0.278 255 T C 0.449 175.214 174.700 0.109 0.000 0.995 255 T CA -0.603 61.653 62.100 0.260 0.000 0.966 255 T CB 0.950 69.907 68.868 0.148 0.000 1.237 255 T HN 0.660 nan 8.240 nan 0.000 0.591 256 R N 0.656 121.170 120.500 0.023 0.000 2.738 256 R HA 0.394 4.734 4.340 -0.000 0.000 0.275 256 R C 0.741 177.001 176.300 -0.066 0.000 1.121 256 R CA -0.421 55.615 56.100 -0.107 0.000 1.207 256 R CB 0.245 30.364 30.300 -0.302 0.000 1.141 256 R HN 0.776 nan 8.270 nan 0.000 0.571 257 S N 0.491 116.142 115.700 -0.082 0.000 2.617 257 S HA -0.039 4.431 4.470 -0.000 0.000 0.259 257 S C 1.110 175.663 174.600 -0.078 0.000 1.301 257 S CA -0.374 57.787 58.200 -0.065 0.000 0.984 257 S CB 0.637 63.801 63.200 -0.060 0.000 0.954 257 S HN 0.802 nan 8.310 nan 0.000 0.572 258 N N 0.470 119.122 118.700 -0.079 0.000 2.453 258 N HA -0.115 4.625 4.740 -0.000 0.000 0.183 258 N C 0.157 175.619 175.510 -0.079 0.000 1.041 258 N CA 0.934 53.931 53.050 -0.089 0.000 0.900 258 N CB -0.597 37.820 38.487 -0.116 0.000 0.961 258 N HN 0.639 nan 8.380 nan 0.000 0.443 259 D N 0.012 120.368 120.400 -0.073 0.000 2.339 259 D HA 0.021 4.661 4.640 -0.000 0.000 0.217 259 D C -0.019 176.223 176.300 -0.097 0.000 1.050 259 D CA 0.360 54.320 54.000 -0.067 0.000 0.856 259 D CB 0.333 41.105 40.800 -0.046 0.000 0.922 259 D HN 0.343 nan 8.370 nan 0.000 0.518 260 E N 0.350 120.477 120.200 -0.122 0.000 3.105 260 E HA 0.091 4.441 4.350 -0.000 0.000 0.198 260 E C -0.652 175.840 176.600 -0.180 0.000 0.976 260 E CA -0.234 56.070 56.400 -0.160 0.000 1.219 260 E CB -0.016 29.589 29.700 -0.159 0.000 1.081 260 E HN -0.263 nan 8.360 nan 0.000 0.464 261 Q N -1.369 118.325 119.800 -0.177 0.000 2.451 261 Q HA -0.198 4.142 4.340 -0.000 0.000 0.305 261 Q C 0.972 176.943 176.000 -0.049 0.000 1.345 261 Q CA 0.925 56.641 55.803 -0.145 0.000 0.854 261 Q CB -1.901 26.694 28.738 -0.239 0.000 1.162 261 Q HN 0.477 nan 8.270 nan 0.000 0.440 262 G N -1.311 107.459 108.800 -0.050 0.000 2.422 262 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.218 262 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.218 262 G C 1.279 176.197 174.900 0.029 0.000 1.140 262 G CA 0.679 45.781 45.100 0.002 0.000 0.775 262 G HN 0.370 nan 8.290 nan 0.000 0.545 263 V N 1.577 121.483 119.914 -0.014 0.000 2.261 263 V HA -0.157 3.963 4.120 -0.000 0.000 0.246 263 V C 3.343 179.438 176.094 0.003 0.000 1.047 263 V CA 2.129 64.411 62.300 -0.031 0.000 1.015 263 V CB -0.945 30.854 31.823 -0.040 0.000 0.642 263 V HN 0.458 nan 8.190 nan 0.000 0.446 264 A N -1.362 121.480 122.820 0.036 0.000 1.908 264 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 264 A C 1.503 179.145 177.584 0.096 0.000 1.181 264 A CA 1.348 53.423 52.037 0.063 0.000 0.627 264 A CB -0.612 18.425 19.000 0.062 0.000 0.818 264 A HN 0.565 nan 8.150 nan 0.000 0.445 269 E N 0.198 120.407 120.200 0.014 0.000 2.077 269 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 269 E C 1.736 178.431 176.600 0.159 0.000 0.989 269 E CA 1.946 58.408 56.400 0.104 0.000 0.800 269 E CB -0.388 29.473 29.700 0.268 0.000 0.746 269 E HN 0.421 nan 8.360 nan 0.000 0.452 270 Y N -0.351 119.929 120.300 -0.033 0.000 2.114 270 Y HA -0.291 4.259 4.550 -0.000 0.000 0.282 270 Y C 1.671 177.442 175.900 -0.215 0.000 1.165 270 Y CA 2.197 60.184 58.100 -0.188 0.000 1.148 270 Y CB -0.368 37.802 38.460 -0.484 0.000 0.972 270 Y HN 0.076 nan 8.280 nan 0.000 0.504 271 F N 0.168 120.073 119.950 -0.075 0.000 2.206 271 F HA 0.031 4.558 4.527 -0.000 0.000 0.298 271 F C 1.844 177.573 175.800 -0.119 0.000 1.090 271 F CA 0.844 58.763 58.000 -0.134 0.000 1.323 271 F CB -0.739 38.295 39.000 0.057 0.000 1.028 271 F HN -0.169 nan 8.300 nan 0.000 0.492 275 Q N 1.395 121.192 119.800 -0.005 0.000 2.084 275 Q HA -0.032 4.308 4.340 -0.000 0.000 0.202 275 Q C 1.926 177.925 176.000 -0.003 0.000 0.978 275 Q CA 1.481 57.291 55.803 0.013 0.000 0.844 275 Q CB 0.208 28.962 28.738 0.026 0.000 0.898 275 Q HN 0.196 nan 8.270 nan 0.000 0.426 276 R N 0.282 120.774 120.500 -0.013 0.000 2.073 276 R HA -0.075 4.265 4.340 -0.000 0.000 0.234 276 R C 1.503 177.795 176.300 -0.015 0.000 1.134 276 R CA 1.409 57.501 56.100 -0.015 0.000 0.952 276 R CB -0.487 29.801 30.300 -0.020 0.000 0.850 276 R HN 0.086 nan 8.270 nan 0.000 0.433 277 K N 0.000 120.388 120.400 -0.021 0.000 2.780 277 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 277 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 277 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 277 K HN 0.000 nan 8.250 nan 0.000 0.543