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 1xye_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.101 176.094 0.012 0.000 1.182 1 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 1 V CB 0.000 31.796 31.823 -0.045 0.000 1.184 2 H N 5.677 124.721 119.070 -0.043 0.000 3.289 2 H HA 0.328 4.882 4.556 -0.002 0.000 0.248 2 H C -1.274 174.026 175.328 -0.046 0.000 1.175 2 H CA 0.274 56.298 56.048 -0.040 0.000 1.496 2 H CB 0.607 30.351 29.762 -0.030 0.000 1.571 2 H HN 0.414 nan 8.280 nan 0.000 0.495 3 L N 5.039 126.069 121.223 -0.321 0.000 2.356 3 L HA 0.140 4.479 4.340 -0.002 0.000 0.277 3 L C 0.531 177.208 176.870 -0.323 0.000 0.996 3 L CA -0.488 54.186 54.840 -0.276 0.000 0.822 3 L CB 1.933 43.882 42.059 -0.183 0.000 1.256 3 L HN 0.653 nan 8.230 nan 0.000 0.413 4 T N 1.786 116.178 114.554 -0.271 0.000 2.802 4 T HA 0.233 4.582 4.350 -0.002 0.000 0.305 4 T C -1.683 172.930 174.700 -0.145 0.000 1.053 4 T CA -0.883 61.097 62.100 -0.201 0.000 1.058 4 T CB 0.778 69.568 68.868 -0.129 0.000 0.988 4 T HN 0.566 nan 8.240 nan 0.000 0.539 5 P HA -0.050 nan 4.420 nan 0.000 0.219 5 P C 1.287 178.541 177.300 -0.077 0.000 1.150 5 P CA 0.881 63.928 63.100 -0.089 0.000 0.814 5 P CB 0.164 31.823 31.700 -0.068 0.000 0.787 6 E N 0.384 120.542 120.200 -0.069 0.000 2.208 6 E HA -0.119 4.229 4.350 -0.002 0.000 0.193 6 E C 2.016 178.576 176.600 -0.066 0.000 0.988 6 E CA 0.788 57.154 56.400 -0.057 0.000 0.828 6 E CB -0.202 29.471 29.700 -0.044 0.000 0.763 6 E HN 0.422 nan 8.360 nan 0.000 0.478 7 E N 0.378 120.526 120.200 -0.086 0.000 2.072 7 E HA -0.173 4.176 4.350 -0.002 0.000 0.191 7 E C 2.026 178.552 176.600 -0.124 0.000 0.985 7 E CA 0.976 57.314 56.400 -0.103 0.000 0.801 7 E CB -0.002 29.628 29.700 -0.117 0.000 0.750 7 E HN 0.008 nan 8.360 nan 0.000 0.452 8 K N 0.815 121.141 120.400 -0.123 0.000 2.148 8 K HA -0.119 4.200 4.320 -0.002 0.000 0.204 8 K C 2.196 178.739 176.600 -0.096 0.000 1.050 8 K CA 1.512 57.722 56.287 -0.127 0.000 0.942 8 K CB 0.030 32.458 32.500 -0.120 0.000 0.724 8 K HN 0.071 nan 8.250 nan 0.000 0.446 9 S N -0.456 115.202 115.700 -0.070 0.000 2.406 9 S HA 0.065 4.534 4.470 -0.002 0.000 0.224 9 S C 2.176 176.761 174.600 -0.025 0.000 1.030 9 S CA 0.431 58.605 58.200 -0.042 0.000 0.958 9 S CB -0.049 63.130 63.200 -0.034 0.000 0.811 9 S HN 0.319 nan 8.310 nan 0.000 0.489 10 A N 1.539 124.339 122.820 -0.034 0.000 1.930 10 A HA 0.115 4.433 4.320 -0.002 0.000 0.217 10 A C 2.372 179.971 177.584 0.025 0.000 1.175 10 A CA 1.526 53.559 52.037 -0.008 0.000 0.627 10 A CB -1.107 17.880 19.000 -0.022 0.000 0.815 10 A HN 0.431 nan 8.150 nan 0.000 0.443 11 V N -0.545 119.329 119.914 -0.067 0.000 2.261 11 V HA -0.229 3.890 4.120 -0.002 0.000 0.246 11 V C 2.794 178.934 176.094 0.076 0.000 1.047 11 V CA 2.582 64.788 62.300 -0.157 0.000 1.015 11 V CB -1.083 30.490 31.823 -0.418 0.000 0.642 11 V HN 0.594 nan 8.190 nan 0.000 0.446 12 T N 0.132 114.701 114.554 0.026 0.000 2.708 12 T HA -0.170 4.179 4.350 -0.002 0.000 0.266 12 T C 2.021 176.813 174.700 0.152 0.000 1.037 12 T CA 1.628 63.785 62.100 0.096 0.000 1.146 12 T CB -0.462 68.417 68.868 0.019 0.000 0.865 12 T HN 0.568 nan 8.240 nan 0.000 0.435 13 A N 1.123 123.997 122.820 0.090 0.000 1.883 13 A HA -0.075 4.243 4.320 -0.002 0.000 0.217 13 A C 2.242 179.872 177.584 0.077 0.000 1.186 13 A CA 1.519 53.597 52.037 0.068 0.000 0.624 13 A CB -0.872 18.147 19.000 0.031 0.000 0.822 13 A HN 0.419 nan 8.150 nan 0.000 0.444 14 L N -1.437 119.849 121.223 0.105 0.000 2.093 14 L HA -0.083 4.256 4.340 -0.002 0.000 0.208 14 L C 2.262 179.188 176.870 0.093 0.000 1.085 14 L CA 1.604 56.441 54.840 -0.006 0.000 0.755 14 L CB -0.538 41.543 42.059 0.037 0.000 0.904 14 L HN 0.682 nan 8.230 nan 0.000 0.435 15 W N 0.358 121.735 121.300 0.127 0.000 2.392 15 W HA -0.145 4.513 4.660 -0.003 0.000 0.279 15 W C 1.929 178.519 176.519 0.119 0.000 1.225 15 W CA 1.253 58.703 57.345 0.175 0.000 1.233 15 W CB -0.337 29.253 29.460 0.215 0.000 1.122 15 W HN 0.389 nan 8.180 nan 0.000 0.561 16 G N 0.781 109.684 108.800 0.171 0.000 2.485 16 G HA2 -0.300 3.658 3.960 -0.002 0.000 0.221 16 G HA3 -0.300 3.658 3.960 -0.002 0.000 0.221 16 G C 1.475 176.383 174.900 0.013 0.000 1.115 16 G CA 0.833 45.983 45.100 0.082 0.000 0.751 16 G HN 0.284 nan 8.290 nan 0.000 0.567 17 K N -0.308 120.098 120.400 0.011 0.000 2.374 17 K HA 0.242 4.560 4.320 -0.002 0.000 0.196 17 K C 0.067 176.723 176.600 0.094 0.000 1.023 17 K CA -0.317 56.020 56.287 0.083 0.000 1.103 17 K CB 1.035 33.641 32.500 0.178 0.000 0.848 17 K HN 0.130 nan 8.250 nan 0.000 0.528 18 V N 2.810 122.656 119.914 -0.114 0.000 2.583 18 V HA 0.019 4.138 4.120 -0.002 0.000 0.287 18 V C 0.132 176.065 176.094 -0.269 0.000 1.051 18 V CA -0.792 61.343 62.300 -0.276 0.000 1.010 18 V CB 1.002 32.304 31.823 -0.868 0.000 0.988 18 V HN 0.225 nan 8.190 nan 0.000 0.478 19 N N 4.132 122.712 118.700 -0.199 0.000 2.469 19 N HA 0.096 4.834 4.740 -0.002 0.000 0.239 19 N C 0.773 176.192 175.510 -0.153 0.000 1.053 19 N CA -0.085 52.883 53.050 -0.137 0.000 0.937 19 N CB 1.488 39.926 38.487 -0.081 0.000 1.163 19 N HN 0.519 nan 8.380 nan 0.000 0.509 20 V N 1.159 120.998 119.914 -0.126 0.000 2.515 20 V HA -0.123 3.996 4.120 -0.002 0.000 0.250 20 V C 1.303 177.379 176.094 -0.030 0.000 1.058 20 V CA 1.577 63.834 62.300 -0.071 0.000 1.064 20 V CB -0.431 31.427 31.823 0.059 0.000 0.675 20 V HN 0.341 nan 8.190 nan 0.000 0.461 21 D N 0.794 121.182 120.400 -0.020 0.000 2.104 21 D HA -0.205 4.434 4.640 -0.002 0.000 0.194 21 D C 2.209 178.495 176.300 -0.024 0.000 0.994 21 D CA 2.149 56.143 54.000 -0.010 0.000 0.830 21 D CB -0.201 40.596 40.800 -0.006 0.000 0.959 21 D HN 0.864 nan 8.370 nan 0.000 0.452 22 E N 0.311 120.488 120.200 -0.038 0.000 2.051 22 E HA -0.096 4.252 4.350 -0.002 0.000 0.189 22 E C 2.000 178.568 176.600 -0.053 0.000 0.979 22 E CA 0.684 57.067 56.400 -0.028 0.000 0.803 22 E CB -0.030 29.664 29.700 -0.009 0.000 0.761 22 E HN 0.033 nan 8.360 nan 0.000 0.451 23 V N 1.478 121.316 119.914 -0.125 0.000 2.490 23 V HA -0.162 3.957 4.120 -0.002 0.000 0.250 23 V C 2.468 178.492 176.094 -0.118 0.000 1.061 23 V CA 1.834 64.012 62.300 -0.204 0.000 1.064 23 V CB -0.837 30.782 31.823 -0.339 0.000 0.670 23 V HN 0.538 nan 8.190 nan 0.000 0.461 24 G N 0.306 109.065 108.800 -0.069 0.000 2.459 24 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.217 24 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.217 24 G C 1.661 176.537 174.900 -0.040 0.000 1.183 24 G CA 0.934 46.011 45.100 -0.039 0.000 0.776 24 G HN 0.569 nan 8.290 nan 0.000 0.552 25 G N 0.151 108.933 108.800 -0.029 0.000 2.442 25 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.219 25 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.219 25 G C 1.652 176.537 174.900 -0.025 0.000 1.141 25 G CA 1.119 46.206 45.100 -0.021 0.000 0.763 25 G HN 0.403 nan 8.290 nan 0.000 0.554 26 E N 0.535 120.718 120.200 -0.027 0.000 2.047 26 E HA -0.066 4.283 4.350 -0.002 0.000 0.191 26 E C 2.970 179.547 176.600 -0.039 0.000 0.987 26 E CA 1.027 57.416 56.400 -0.019 0.000 0.799 26 E CB -0.244 29.464 29.700 0.012 0.000 0.752 26 E HN 0.354 nan 8.360 nan 0.000 0.449 27 A N 0.966 123.752 122.820 -0.056 0.000 1.898 27 A HA -0.139 4.180 4.320 -0.002 0.000 0.216 27 A C 2.178 179.740 177.584 -0.038 0.000 1.181 27 A CA 0.940 52.943 52.037 -0.056 0.000 0.620 27 A CB -0.510 18.442 19.000 -0.080 0.000 0.819 27 A HN 0.229 nan 8.150 nan 0.000 0.442 28 L N 0.103 121.303 121.223 -0.039 0.000 2.093 28 L HA 0.031 4.370 4.340 -0.002 0.000 0.208 28 L C 2.404 179.245 176.870 -0.048 0.000 1.085 28 L CA 2.024 56.841 54.840 -0.037 0.000 0.755 28 L CB -1.034 40.999 42.059 -0.045 0.000 0.904 28 L HN 0.319 nan 8.230 nan 0.000 0.435 29 G N -0.722 108.052 108.800 -0.043 0.000 2.480 29 G HA2 -0.295 3.663 3.960 -0.002 0.000 0.216 29 G HA3 -0.295 3.663 3.960 -0.002 0.000 0.216 29 G C 1.769 176.639 174.900 -0.049 0.000 1.200 29 G CA 0.857 45.931 45.100 -0.043 0.000 0.782 29 G HN 0.361 nan 8.290 nan 0.000 0.554 30 R N -0.455 120.014 120.500 -0.051 0.000 2.105 30 R HA -0.025 4.313 4.340 -0.002 0.000 0.239 30 R C 2.555 178.823 176.300 -0.054 0.000 1.135 30 R CA 1.170 57.229 56.100 -0.067 0.000 0.967 30 R CB -0.551 29.709 30.300 -0.067 0.000 0.861 30 R HN 0.384 nan 8.270 nan 0.000 0.442 31 L N 1.128 122.349 121.223 -0.003 0.000 2.013 31 L HA -0.200 4.138 4.340 -0.002 0.000 0.212 31 L C 1.906 178.779 176.870 0.005 0.000 1.073 31 L CA 1.773 56.651 54.840 0.063 0.000 0.753 31 L CB -0.220 41.876 42.059 0.062 0.000 0.890 31 L HN 0.144 nan 8.230 nan 0.000 0.432 32 L N -2.060 119.147 121.223 -0.028 0.000 2.179 32 L HA -0.103 4.236 4.340 -0.002 0.000 0.208 32 L C 2.314 179.137 176.870 -0.078 0.000 1.096 32 L CA 0.483 55.301 54.840 -0.037 0.000 0.779 32 L CB -0.531 41.513 42.059 -0.025 0.000 0.922 32 L HN 0.114 nan 8.230 nan 0.000 0.443 33 V N -0.744 119.115 119.914 -0.093 0.000 2.407 33 V HA -0.159 3.959 4.120 -0.002 0.000 0.245 33 V C 2.336 178.313 176.094 -0.197 0.000 1.041 33 V CA 1.178 63.410 62.300 -0.115 0.000 1.040 33 V CB 0.098 31.862 31.823 -0.098 0.000 0.671 33 V HN 0.177 nan 8.190 nan 0.000 0.455 34 V N -1.557 118.180 119.914 -0.295 0.000 2.548 34 V HA -0.101 4.018 4.120 -0.002 0.000 0.249 34 V C 0.855 176.450 176.094 -0.831 0.000 1.055 34 V CA 1.281 63.247 62.300 -0.558 0.000 1.065 34 V CB -0.578 30.815 31.823 -0.717 0.000 0.681 34 V HN 0.614 nan 8.190 nan 0.000 0.462 35 Y N -0.745 119.304 120.300 -0.418 0.000 2.562 35 Y HA 0.392 4.940 4.550 -0.003 0.000 0.363 35 Y C -1.857 173.488 175.900 -0.925 0.000 0.991 35 Y CA -2.988 54.526 58.100 -0.975 0.000 1.121 35 Y CB 0.244 38.132 38.460 -0.954 0.000 1.159 35 Y HN 0.206 nan 8.280 nan 0.000 0.651 36 P HA -0.207 nan 4.420 nan 0.000 0.220 36 P C 1.285 178.581 177.300 -0.007 0.000 1.144 36 P CA 1.756 64.784 63.100 -0.119 0.000 0.800 36 P CB -0.096 31.608 31.700 0.008 0.000 0.772 37 W N 0.167 121.518 121.300 0.086 0.000 2.392 37 W HA -0.151 4.507 4.660 -0.003 0.000 0.279 37 W C 1.642 178.194 176.519 0.055 0.000 1.225 37 W CA 1.507 58.879 57.345 0.046 0.000 1.233 37 W CB -2.665 26.816 29.460 0.034 0.000 1.122 37 W HN -0.049 nan 8.180 nan 0.000 0.561 38 T N -1.191 113.303 114.554 -0.101 0.000 2.996 38 T HA -0.223 4.126 4.350 -0.002 0.000 0.271 38 T C 1.447 176.300 174.700 0.255 0.000 1.126 38 T CA 1.606 63.796 62.100 0.151 0.000 1.103 38 T CB -0.594 68.339 68.868 0.108 0.000 0.870 38 T HN 0.508 nan 8.240 nan 0.000 0.528 39 Q N 0.958 120.845 119.800 0.146 0.000 2.437 39 Q HA -0.041 4.298 4.340 -0.002 0.000 0.210 39 Q C 2.487 178.496 176.000 0.016 0.000 0.972 39 Q CA 0.817 56.723 55.803 0.172 0.000 0.903 39 Q CB -0.261 28.536 28.738 0.097 0.000 0.967 39 Q HN 0.769 nan 8.270 nan 0.000 0.486 40 R N -0.165 120.229 120.500 -0.177 0.000 2.293 40 R HA -0.121 4.217 4.340 -0.002 0.000 0.219 40 R C 0.761 176.730 176.300 -0.550 0.000 1.091 40 R CA 1.198 57.073 56.100 -0.374 0.000 1.004 40 R CB -0.278 29.717 30.300 -0.509 0.000 0.865 40 R HN 0.198 nan 8.270 nan 0.000 0.469 41 F N -0.308 119.452 119.950 -0.318 0.000 2.754 41 F HA 0.253 4.780 4.527 0.000 0.000 0.297 41 F C 0.375 175.553 175.800 -1.038 0.000 1.122 41 F CA -0.112 57.471 58.000 -0.696 0.000 1.400 41 F CB 0.326 38.746 39.000 -0.967 0.000 1.117 41 F HN -0.125 nan 8.300 nan 0.000 0.587 42 F N 0.153 119.989 119.950 -0.191 0.000 2.879 42 F HA 0.216 4.741 4.527 -0.003 0.000 0.354 42 F C 1.551 177.195 175.800 -0.259 0.000 1.291 42 F CA -0.970 56.709 58.000 -0.535 0.000 1.238 42 F CB -0.601 37.856 39.000 -0.905 0.000 1.005 42 F HN 0.039 nan 8.300 nan 0.000 0.508 43 E N -0.473 119.706 120.200 -0.036 0.000 2.347 43 E HA -0.140 4.209 4.350 -0.002 0.000 0.196 43 E C 1.564 178.230 176.600 0.109 0.000 1.008 43 E CA 1.351 57.772 56.400 0.036 0.000 0.852 43 E CB -0.132 29.566 29.700 -0.003 0.000 0.783 43 E HN 0.375 nan 8.360 nan 0.000 0.505 44 S N -0.399 115.398 115.700 0.160 0.000 2.593 44 S HA 0.057 4.525 4.470 -0.002 0.000 0.217 44 S C 0.909 175.753 174.600 0.406 0.000 0.966 44 S CA -0.378 57.964 58.200 0.238 0.000 0.914 44 S CB -0.288 63.051 63.200 0.232 0.000 0.776 44 S HN 0.155 nan 8.310 nan 0.000 0.523 45 F N 2.648 122.655 119.950 0.095 0.000 2.765 45 F HA 0.433 4.959 4.527 -0.002 0.000 0.302 45 F C 1.879 177.710 175.800 0.051 0.000 1.111 45 F CA -0.591 57.457 58.000 0.079 0.000 1.359 45 F CB -0.460 38.601 39.000 0.102 0.000 1.097 45 F HN 0.463 nan 8.300 nan 0.000 0.577 46 G N 0.278 109.206 108.800 0.214 0.000 2.498 46 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.251 46 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.251 46 G C -0.538 174.428 174.900 0.110 0.000 1.170 46 G CA -0.179 44.995 45.100 0.123 0.000 0.944 46 G HN 0.214 nan 8.290 nan 0.000 0.567 47 D N 1.226 121.673 120.400 0.078 0.000 2.339 47 D HA 0.482 5.121 4.640 -0.002 0.000 0.256 47 D C 1.067 177.406 176.300 0.064 0.000 1.214 47 D CA 0.108 54.144 54.000 0.060 0.000 0.877 47 D CB 0.203 41.027 40.800 0.039 0.000 1.111 47 D HN 0.469 nan 8.370 nan 0.000 0.478 48 L N 2.964 124.223 121.223 0.060 0.000 3.366 48 L HA 0.091 4.429 4.340 -0.002 0.000 0.304 48 L C 1.629 178.518 176.870 0.032 0.000 1.292 48 L CA -0.167 54.704 54.840 0.052 0.000 1.012 48 L CB 0.310 42.411 42.059 0.069 0.000 1.414 48 L HN 0.326 nan 8.230 nan 0.000 0.603 49 S N -1.697 114.020 115.700 0.027 0.000 2.436 49 S HA 0.012 4.481 4.470 -0.002 0.000 0.228 49 S C 1.035 175.641 174.600 0.009 0.000 1.014 49 S CA 0.648 58.859 58.200 0.018 0.000 0.950 49 S CB -0.239 62.972 63.200 0.018 0.000 0.784 49 S HN 0.473 nan 8.310 nan 0.000 0.504 50 T N -2.635 111.922 114.554 0.005 0.000 2.887 50 T HA 0.601 4.950 4.350 -0.002 0.000 0.292 50 T C -2.684 172.010 174.700 -0.010 0.000 1.087 50 T CA -1.878 60.220 62.100 -0.004 0.000 1.009 50 T CB 1.464 70.329 68.868 -0.004 0.000 1.203 50 T HN -0.219 nan 8.240 nan 0.000 0.518 51 P HA -0.064 nan 4.420 nan 0.000 0.215 51 P C 1.024 178.312 177.300 -0.021 0.000 1.157 51 P CA 1.142 64.226 63.100 -0.027 0.000 0.868 51 P CB -0.024 31.654 31.700 -0.037 0.000 0.788 52 D N -0.517 119.873 120.400 -0.017 0.000 2.144 52 D HA -0.133 4.506 4.640 -0.002 0.000 0.199 52 D C 1.963 178.259 176.300 -0.006 0.000 0.984 52 D CA 1.515 55.507 54.000 -0.013 0.000 0.834 52 D CB -0.734 40.059 40.800 -0.012 0.000 0.955 52 D HN 0.104 nan 8.370 nan 0.000 0.465 53 A N 0.892 123.711 122.820 -0.001 0.000 1.908 53 A HA -0.144 4.175 4.320 -0.002 0.000 0.218 53 A C 2.577 180.169 177.584 0.013 0.000 1.181 53 A CA 1.300 53.341 52.037 0.008 0.000 0.627 53 A CB -0.699 18.309 19.000 0.013 0.000 0.818 53 A HN 0.155 nan 8.150 nan 0.000 0.445 54 V N -0.259 119.659 119.914 0.007 0.000 2.283 54 V HA -0.231 3.887 4.120 -0.002 0.000 0.243 54 V C 2.612 178.706 176.094 0.001 0.000 1.039 54 V CA 1.897 64.203 62.300 0.009 0.000 1.016 54 V CB -0.640 31.180 31.823 -0.006 0.000 0.650 54 V HN 0.484 nan 8.190 nan 0.000 0.449 55 M N 0.603 120.196 119.600 -0.011 0.000 2.279 55 M HA -0.028 4.451 4.480 -0.002 0.000 0.264 55 M C 2.062 178.356 176.300 -0.010 0.000 1.062 55 M CA 1.786 57.077 55.300 -0.015 0.000 1.099 55 M CB -1.602 30.985 32.600 -0.021 0.000 1.394 55 M HN 0.449 nan 8.290 nan 0.000 0.426 56 G N -0.515 108.281 108.800 -0.007 0.000 2.887 56 G HA2 -0.067 3.892 3.960 -0.002 0.000 0.211 56 G HA3 -0.067 3.892 3.960 -0.002 0.000 0.211 56 G C 0.721 175.617 174.900 -0.006 0.000 1.152 56 G CA -0.301 44.794 45.100 -0.007 0.000 0.769 56 G HN 0.386 nan 8.290 nan 0.000 0.541 57 N N 1.618 120.319 118.700 0.002 0.000 2.374 57 N HA 0.012 4.751 4.740 -0.002 0.000 0.269 57 N C -1.256 174.241 175.510 -0.022 0.000 1.310 57 N CA -0.868 52.183 53.050 0.001 0.000 0.877 57 N CB 1.870 40.377 38.487 0.034 0.000 1.096 57 N HN 0.001 nan 8.380 nan 0.000 0.484 58 P HA -0.107 nan 4.420 nan 0.000 0.218 58 P C 0.794 178.032 177.300 -0.104 0.000 1.149 58 P CA 1.353 64.418 63.100 -0.058 0.000 0.817 58 P CB 0.356 32.024 31.700 -0.054 0.000 0.785 59 K N -0.450 119.836 120.400 -0.190 0.000 2.097 59 K HA -0.026 4.293 4.320 -0.002 0.000 0.205 59 K C 2.060 178.479 176.600 -0.302 0.000 1.050 59 K CA 0.930 56.966 56.287 -0.419 0.000 0.938 59 K CB -0.698 31.303 32.500 -0.831 0.000 0.718 59 K HN 0.010 nan 8.250 nan 0.000 0.442 60 V N 2.124 122.005 119.914 -0.056 0.000 2.295 60 V HA -0.256 3.863 4.120 -0.002 0.000 0.246 60 V C 2.102 178.227 176.094 0.052 0.000 1.049 60 V CA 1.732 64.091 62.300 0.098 0.000 1.024 60 V CB -0.354 31.510 31.823 0.068 0.000 0.648 60 V HN 0.298 nan 8.190 nan 0.000 0.447 61 K N 0.265 120.668 120.400 0.006 0.000 2.026 61 K HA -0.146 4.172 4.320 -0.002 0.000 0.208 61 K C 2.313 178.922 176.600 0.014 0.000 1.048 61 K CA 1.559 57.847 56.287 0.003 0.000 0.929 61 K CB -0.468 32.026 32.500 -0.010 0.000 0.713 61 K HN 0.465 nan 8.250 nan 0.000 0.439 62 A N 0.974 123.797 122.820 0.005 0.000 1.933 62 A HA -0.223 4.096 4.320 -0.002 0.000 0.218 62 A C 1.960 179.600 177.584 0.094 0.000 1.175 62 A CA 1.785 53.837 52.037 0.025 0.000 0.628 62 A CB -0.717 18.279 19.000 -0.008 0.000 0.814 62 A HN 0.337 nan 8.150 nan 0.000 0.444 63 H N -0.323 118.763 119.070 0.026 0.000 2.389 63 H HA 0.011 4.566 4.556 -0.002 0.000 0.299 63 H C 2.217 177.603 175.328 0.096 0.000 1.081 63 H CA 1.502 57.619 56.048 0.116 0.000 1.345 63 H CB -0.610 29.311 29.762 0.264 0.000 1.393 63 H HN 0.348 nan 8.280 nan 0.000 0.520 64 G N 0.496 109.295 108.800 -0.001 0.000 2.469 64 G HA2 -0.365 3.593 3.960 -0.002 0.000 0.219 64 G HA3 -0.365 3.593 3.960 -0.002 0.000 0.219 64 G C 1.722 176.599 174.900 -0.037 0.000 1.150 64 G CA 1.018 46.089 45.100 -0.048 0.000 0.763 64 G HN 0.490 nan 8.290 nan 0.000 0.561 65 K N 0.579 120.975 120.400 -0.007 0.000 2.057 65 K HA -0.069 4.250 4.320 -0.002 0.000 0.207 65 K C 2.384 179.002 176.600 0.030 0.000 1.049 65 K CA 1.538 57.836 56.287 0.019 0.000 0.931 65 K CB -0.232 32.283 32.500 0.025 0.000 0.714 65 K HN 0.292 nan 8.250 nan 0.000 0.440 66 K N 0.445 120.849 120.400 0.006 0.000 2.057 66 K HA -0.102 4.216 4.320 -0.002 0.000 0.207 66 K C 1.927 178.531 176.600 0.008 0.000 1.049 66 K CA 1.409 57.709 56.287 0.022 0.000 0.931 66 K CB 0.034 32.559 32.500 0.042 0.000 0.714 66 K HN 0.037 nan 8.250 nan 0.000 0.440 67 V N 1.647 121.505 119.914 -0.093 0.000 2.343 67 V HA -0.234 3.884 4.120 -0.002 0.000 0.247 67 V C 2.288 178.439 176.094 0.094 0.000 1.051 67 V CA 1.442 63.729 62.300 -0.022 0.000 1.036 67 V CB -0.244 31.525 31.823 -0.089 0.000 0.654 67 V HN 0.384 nan 8.190 nan 0.000 0.451 68 L N -0.051 121.226 121.223 0.089 0.000 2.240 68 L HA 0.010 4.349 4.340 -0.002 0.000 0.211 68 L C 2.486 179.531 176.870 0.292 0.000 1.106 68 L CA 1.288 56.242 54.840 0.191 0.000 0.793 68 L CB -0.872 41.272 42.059 0.142 0.000 0.927 68 L HN 0.484 nan 8.230 nan 0.000 0.446 69 G N -0.296 108.625 108.800 0.202 0.000 2.440 69 G HA2 -0.297 3.661 3.960 -0.002 0.000 0.218 69 G HA3 -0.297 3.661 3.960 -0.002 0.000 0.218 69 G C 1.673 176.703 174.900 0.216 0.000 1.154 69 G CA 0.828 46.047 45.100 0.198 0.000 0.767 69 G HN 0.484 nan 8.290 nan 0.000 0.552 70 A N 0.046 122.998 122.820 0.220 0.000 1.968 70 A HA 0.190 4.508 4.320 -0.002 0.000 0.217 70 A C 2.125 179.916 177.584 0.344 0.000 1.169 70 A CA 1.302 53.485 52.037 0.244 0.000 0.638 70 A CB -0.457 18.704 19.000 0.269 0.000 0.812 70 A HN 0.382 nan 8.150 nan 0.000 0.446 71 F N 0.718 120.789 119.950 0.202 0.000 2.095 71 F HA -0.171 4.355 4.527 -0.002 0.000 0.298 71 F C 2.662 178.504 175.800 0.070 0.000 1.104 71 F CA 1.905 60.002 58.000 0.163 0.000 1.232 71 F CB -0.407 38.641 39.000 0.080 0.000 0.987 71 F HN 0.212 nan 8.300 nan 0.000 0.475 72 S N 0.040 115.948 115.700 0.347 0.000 2.365 72 S HA -0.272 4.197 4.470 -0.002 0.000 0.225 72 S C 1.581 176.202 174.600 0.034 0.000 1.039 72 S CA 2.053 60.380 58.200 0.211 0.000 1.033 72 S CB -0.604 62.861 63.200 0.442 0.000 0.887 72 S HN 0.529 nan 8.310 nan 0.000 0.447 73 D N 0.067 120.514 120.400 0.079 0.000 2.178 73 D HA 0.006 4.644 4.640 -0.002 0.000 0.201 73 D C 1.994 178.271 176.300 -0.038 0.000 0.980 73 D CA 1.114 55.131 54.000 0.029 0.000 0.842 73 D CB -0.502 40.315 40.800 0.029 0.000 0.948 73 D HN 0.479 nan 8.370 nan 0.000 0.472 74 G N 0.054 108.779 108.800 -0.125 0.000 2.471 74 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.219 74 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.219 74 G C 1.379 176.146 174.900 -0.222 0.000 1.125 74 G CA 0.084 45.072 45.100 -0.187 0.000 0.775 74 G HN 0.256 nan 8.290 nan 0.000 0.548 75 L N 0.300 121.330 121.223 -0.322 0.000 2.465 75 L HA 0.090 4.429 4.340 -0.002 0.000 0.224 75 L C 2.877 179.592 176.870 -0.259 0.000 1.145 75 L CA 0.728 55.343 54.840 -0.375 0.000 0.834 75 L CB -0.126 41.605 42.059 -0.547 0.000 0.944 75 L HN 0.332 nan 8.230 nan 0.000 0.451 76 A N -1.608 121.074 122.820 -0.230 0.000 2.238 76 A HA -0.008 4.311 4.320 -0.002 0.000 0.210 76 A C 0.558 177.795 177.584 -0.577 0.000 1.179 76 A CA 0.258 52.091 52.037 -0.340 0.000 0.827 76 A CB -0.398 18.403 19.000 -0.332 0.000 0.856 76 A HN 0.468 nan 8.150 nan 0.000 0.488 77 H N -0.807 118.166 119.070 -0.161 0.000 2.591 77 H HA 0.368 4.922 4.556 -0.002 0.000 0.241 77 H C 0.792 176.031 175.328 -0.149 0.000 1.292 77 H CA -0.320 55.637 56.048 -0.151 0.000 1.022 77 H CB 0.153 29.811 29.762 -0.175 0.000 1.875 77 H HN 0.235 nan 8.280 nan 0.000 0.570 78 L N -0.145 121.021 121.223 -0.096 0.000 2.349 78 L HA -0.143 4.196 4.340 -0.002 0.000 0.220 78 L C 1.029 177.856 176.870 -0.071 0.000 1.130 78 L CA 1.064 55.842 54.840 -0.104 0.000 0.791 78 L CB 0.083 42.057 42.059 -0.142 0.000 0.918 78 L HN 0.426 nan 8.230 nan 0.000 0.444 79 D N -0.780 119.589 120.400 -0.052 0.000 2.348 79 D HA -0.033 4.606 4.640 -0.002 0.000 0.211 79 D C 0.607 176.888 176.300 -0.032 0.000 0.998 79 D CA 0.630 54.606 54.000 -0.040 0.000 0.873 79 D CB 0.108 40.886 40.800 -0.035 0.000 0.925 79 D HN 0.140 nan 8.370 nan 0.000 0.524 80 N N 0.400 119.085 118.700 -0.025 0.000 2.664 80 N HA 0.136 4.874 4.740 -0.002 0.000 0.287 80 N C 0.853 176.320 175.510 -0.072 0.000 1.869 80 N CA -0.055 52.966 53.050 -0.049 0.000 0.832 80 N CB 0.108 38.565 38.487 -0.051 0.000 1.293 80 N HN -0.094 nan 8.380 nan 0.000 0.498 81 L N 0.180 121.375 121.223 -0.046 0.000 2.017 81 L HA -0.101 4.238 4.340 -0.002 0.000 0.208 81 L C 2.027 178.912 176.870 0.024 0.000 1.073 81 L CA 1.144 55.993 54.840 0.015 0.000 0.745 81 L CB -0.113 41.973 42.059 0.045 0.000 0.894 81 L HN 0.325 nan 8.230 nan 0.000 0.432 82 K N -0.079 120.269 120.400 -0.087 0.000 2.032 82 K HA -0.152 4.167 4.320 -0.002 0.000 0.209 82 K C 2.095 178.637 176.600 -0.096 0.000 1.048 82 K CA 1.474 57.624 56.287 -0.228 0.000 0.927 82 K CB -0.508 31.700 32.500 -0.487 0.000 0.712 82 K HN 0.401 nan 8.250 nan 0.000 0.441 83 G N 0.251 108.996 108.800 -0.092 0.000 2.402 83 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.216 83 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.216 83 G C 1.474 176.308 174.900 -0.108 0.000 1.162 83 G CA 1.208 46.270 45.100 -0.063 0.000 0.777 83 G HN 0.219 nan 8.290 nan 0.000 0.539 84 T N 0.792 115.217 114.554 -0.215 0.000 2.759 84 T HA -0.082 4.267 4.350 -0.002 0.000 0.269 84 T C 1.542 175.977 174.700 -0.441 0.000 1.042 84 T CA 0.916 62.766 62.100 -0.416 0.000 1.140 84 T CB -0.252 68.263 68.868 -0.589 0.000 0.864 84 T HN 0.222 nan 8.240 nan 0.000 0.455 85 F N 0.404 120.321 119.950 -0.056 0.000 2.664 85 F HA 0.536 5.062 4.527 -0.002 0.000 0.303 85 F C 1.935 177.757 175.800 0.036 0.000 1.092 85 F CA -0.953 57.029 58.000 -0.029 0.000 1.305 85 F CB -0.477 38.484 39.000 -0.065 0.000 1.054 85 F HN 0.074 nan 8.300 nan 0.000 0.565 86 A N 0.148 123.086 122.820 0.197 0.000 1.902 86 A HA -0.204 4.114 4.320 -0.002 0.000 0.217 86 A C 2.349 180.003 177.584 0.117 0.000 1.181 86 A CA 2.467 54.629 52.037 0.208 0.000 0.623 86 A CB -1.187 17.931 19.000 0.197 0.000 0.818 86 A HN 0.385 nan 8.150 nan 0.000 0.443 87 T N -2.188 112.418 114.554 0.087 0.000 2.857 87 T HA -0.043 4.306 4.350 -0.002 0.000 0.266 87 T C 1.682 176.447 174.700 0.108 0.000 1.048 87 T CA 1.211 63.352 62.100 0.069 0.000 1.139 87 T CB -0.355 68.540 68.868 0.043 0.000 0.874 87 T HN 0.078 nan 8.240 nan 0.000 0.455 88 L N 1.781 123.101 121.223 0.162 0.000 2.046 88 L HA 0.019 4.358 4.340 -0.002 0.000 0.208 88 L C 2.945 179.972 176.870 0.262 0.000 1.077 88 L CA 1.311 56.297 54.840 0.243 0.000 0.747 88 L CB -1.517 40.706 42.059 0.274 0.000 0.896 88 L HN 0.401 nan 8.230 nan 0.000 0.432 89 S N -0.798 114.995 115.700 0.154 0.000 2.359 89 S HA -0.229 4.240 4.470 -0.002 0.000 0.224 89 S C 1.899 176.535 174.600 0.060 0.000 1.035 89 S CA 1.614 59.895 58.200 0.135 0.000 1.018 89 S CB -0.110 63.170 63.200 0.132 0.000 0.876 89 S HN 0.532 nan 8.310 nan 0.000 0.448 90 E N 0.138 120.352 120.200 0.024 0.000 2.085 90 E HA -0.174 4.175 4.350 -0.002 0.000 0.194 90 E C 2.124 178.697 176.600 -0.045 0.000 0.994 90 E CA 1.378 57.760 56.400 -0.029 0.000 0.801 90 E CB -0.308 29.389 29.700 -0.005 0.000 0.743 90 E HN 0.438 nan 8.360 nan 0.000 0.453 91 L N 0.530 121.767 121.223 0.023 0.000 1.994 91 L HA -0.194 4.145 4.340 -0.002 0.000 0.208 91 L C 2.060 178.877 176.870 -0.087 0.000 1.071 91 L CA 1.980 56.807 54.840 -0.022 0.000 0.745 91 L CB -0.355 41.717 42.059 0.023 0.000 0.892 91 L HN 0.086 nan 8.230 nan 0.000 0.431 92 H N -2.162 116.879 119.070 -0.048 0.000 2.456 92 H HA -0.162 4.392 4.556 -0.002 0.000 0.296 92 H C 2.311 177.536 175.328 -0.171 0.000 1.079 92 H CA 1.607 57.660 56.048 0.008 0.000 1.322 92 H CB -0.501 29.440 29.762 0.298 0.000 1.388 92 H HN 0.549 nan 8.280 nan 0.000 0.538 93 C N 0.334 119.387 119.300 -0.411 0.000 2.587 93 C HA -0.082 4.376 4.460 -0.002 0.000 0.282 93 C C 2.127 176.905 174.990 -0.352 0.000 1.277 93 C CA 1.067 59.630 59.018 -0.758 0.000 1.702 93 C CB -0.412 26.625 27.740 -1.172 0.000 2.113 93 C HN 0.558 nan 8.230 nan 0.000 0.490 94 D N 0.054 120.299 120.400 -0.258 0.000 2.249 94 D HA -0.001 4.638 4.640 -0.002 0.000 0.205 94 D C 2.037 178.160 176.300 -0.296 0.000 0.962 94 D CA 0.966 54.873 54.000 -0.155 0.000 0.860 94 D CB -0.219 40.571 40.800 -0.017 0.000 0.955 94 D HN 0.382 nan 8.370 nan 0.000 0.505 95 K N -0.028 120.155 120.400 -0.361 0.000 2.240 95 K HA 0.275 4.593 4.320 -0.002 0.000 0.202 95 K C 2.096 178.343 176.600 -0.589 0.000 1.053 95 K CA 0.223 56.284 56.287 -0.377 0.000 0.973 95 K CB -0.135 32.248 32.500 -0.195 0.000 0.924 95 K HN 0.037 nan 8.250 nan 0.000 0.477 96 L N -0.076 120.858 121.223 -0.482 0.000 2.307 96 L HA 0.050 4.388 4.340 -0.002 0.000 0.211 96 L C -0.217 176.534 176.870 -0.199 0.000 1.099 96 L CA 0.344 54.991 54.840 -0.322 0.000 0.816 96 L CB -0.388 41.495 42.059 -0.294 0.000 0.952 96 L HN 0.430 nan 8.230 nan 0.000 0.455 97 H N -1.487 117.594 119.070 0.018 0.000 2.886 97 H HA -0.095 4.460 4.556 -0.002 0.000 0.294 97 H C -0.228 175.198 175.328 0.163 0.000 1.246 97 H CA 0.115 56.213 56.048 0.082 0.000 1.142 97 H CB -2.279 27.532 29.762 0.082 0.000 1.358 97 H HN 0.075 nan 8.280 nan 0.000 0.406 98 V N 1.655 121.647 119.914 0.131 0.000 2.432 98 V HA 0.027 4.145 4.120 -0.002 0.000 0.271 98 V C 1.131 177.245 176.094 0.032 0.000 1.046 98 V CA -0.372 61.877 62.300 -0.084 0.000 0.945 98 V CB 1.618 33.268 31.823 -0.287 0.000 0.992 98 V HN 0.247 nan 8.190 nan 0.000 0.471 99 D N 7.684 128.093 120.400 0.015 0.000 2.434 99 D HA 0.067 4.706 4.640 -0.002 0.000 0.252 99 D C -1.456 174.590 176.300 -0.424 0.000 1.185 99 D CA -1.596 52.350 54.000 -0.090 0.000 0.886 99 D CB 1.840 42.648 40.800 0.013 0.000 1.148 99 D HN 0.247 nan 8.370 nan 0.000 0.483 100 P HA -0.170 nan 4.420 nan 0.000 0.220 100 P C 0.960 177.968 177.300 -0.488 0.000 1.144 100 P CA 0.896 63.548 63.100 -0.747 0.000 0.800 100 P CB 0.316 31.724 31.700 -0.486 0.000 0.772 101 E N 0.376 120.397 120.200 -0.298 0.000 2.204 101 E HA -0.197 4.151 4.350 -0.002 0.000 0.195 101 E C 1.473 177.961 176.600 -0.187 0.000 0.990 101 E CA 1.517 57.819 56.400 -0.163 0.000 0.821 101 E CB -1.158 28.493 29.700 -0.081 0.000 0.750 101 E HN 0.275 nan 8.360 nan 0.000 0.477 102 N N -0.863 117.656 118.700 -0.302 0.000 2.205 102 N HA -0.148 4.591 4.740 -0.002 0.000 0.186 102 N C 1.044 176.449 175.510 -0.176 0.000 1.015 102 N CA 1.326 54.228 53.050 -0.247 0.000 0.862 102 N CB -0.224 38.100 38.487 -0.271 0.000 0.986 102 N HN 0.177 nan 8.380 nan 0.000 0.429 103 F N 0.838 120.748 119.950 -0.066 0.000 2.325 103 F HA 0.072 4.598 4.527 -0.001 0.000 0.299 103 F C 2.060 177.827 175.800 -0.055 0.000 1.090 103 F CA 0.560 58.516 58.000 -0.074 0.000 1.392 103 F CB -0.396 38.534 39.000 -0.116 0.000 1.053 103 F HN -0.028 nan 8.300 nan 0.000 0.521 104 R N 0.078 120.624 120.500 0.077 0.000 2.090 104 R HA -0.020 4.319 4.340 -0.002 0.000 0.228 104 R C 2.205 178.502 176.300 -0.005 0.000 1.110 104 R CA 0.886 57.010 56.100 0.039 0.000 0.973 104 R CB -0.645 29.661 30.300 0.010 0.000 0.869 104 R HN 0.299 nan 8.270 nan 0.000 0.440 105 L N 0.594 121.773 121.223 -0.074 0.000 1.994 105 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 105 L C 2.428 179.264 176.870 -0.057 0.000 1.071 105 L CA 0.937 55.672 54.840 -0.176 0.000 0.745 105 L CB -0.449 41.399 42.059 -0.352 0.000 0.892 105 L HN 0.180 nan 8.230 nan 0.000 0.431 106 L N 0.302 121.525 121.223 -0.001 0.000 2.079 106 L HA -0.121 4.217 4.340 -0.002 0.000 0.210 106 L C 2.348 179.232 176.870 0.024 0.000 1.081 106 L CA 2.094 56.952 54.840 0.030 0.000 0.752 106 L CB -1.084 41.011 42.059 0.060 0.000 0.896 106 L HN 0.174 nan 8.230 nan 0.000 0.433 107 G N -0.788 108.040 108.800 0.047 0.000 2.446 107 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.217 107 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.217 107 G C 1.451 176.393 174.900 0.071 0.000 1.168 107 G CA 0.926 46.067 45.100 0.067 0.000 0.771 107 G HN 0.459 nan 8.290 nan 0.000 0.551 108 N N 0.228 118.969 118.700 0.067 0.000 2.188 108 N HA -0.073 4.666 4.740 -0.002 0.000 0.184 108 N C 2.278 177.837 175.510 0.082 0.000 1.018 108 N CA 0.903 54.004 53.050 0.085 0.000 0.858 108 N CB -0.396 38.141 38.487 0.083 0.000 0.989 108 N HN 0.208 nan 8.380 nan 0.000 0.426 109 V N 1.193 121.153 119.914 0.076 0.000 2.427 109 V HA -0.133 3.986 4.120 -0.002 0.000 0.248 109 V C 2.272 178.366 176.094 -0.001 0.000 1.051 109 V CA 0.829 63.163 62.300 0.056 0.000 1.048 109 V CB -0.447 31.418 31.823 0.071 0.000 0.666 109 V HN 0.196 nan 8.190 nan 0.000 0.456 110 L N -0.081 121.132 121.223 -0.017 0.000 2.083 110 L HA -0.088 4.251 4.340 -0.002 0.000 0.209 110 L C 2.310 179.138 176.870 -0.069 0.000 1.083 110 L CA 1.787 56.587 54.840 -0.067 0.000 0.752 110 L CB -0.464 41.523 42.059 -0.121 0.000 0.899 110 L HN 0.113 nan 8.230 nan 0.000 0.433 111 V N -1.100 118.815 119.914 0.003 0.000 2.343 111 V HA -0.337 3.782 4.120 -0.002 0.000 0.247 111 V C 2.612 178.656 176.094 -0.083 0.000 1.051 111 V CA 1.867 64.185 62.300 0.029 0.000 1.036 111 V CB -0.720 31.220 31.823 0.195 0.000 0.654 111 V HN 0.651 nan 8.190 nan 0.000 0.451 112 C N -0.735 118.553 119.300 -0.021 0.000 2.425 112 C HA -0.113 4.346 4.460 -0.002 0.000 0.277 112 C C 2.734 177.679 174.990 -0.076 0.000 1.280 112 C CA 0.761 59.758 59.018 -0.034 0.000 1.744 112 C CB -0.937 26.799 27.740 -0.006 0.000 1.989 112 C HN 0.437 nan 8.230 nan 0.000 0.491 113 V N 0.937 120.795 119.914 -0.092 0.000 2.358 113 V HA -0.192 3.927 4.120 -0.002 0.000 0.246 113 V C 2.353 178.350 176.094 -0.161 0.000 1.047 113 V CA 1.731 63.988 62.300 -0.073 0.000 1.035 113 V CB -0.565 31.184 31.823 -0.123 0.000 0.658 113 V HN 0.562 nan 8.190 nan 0.000 0.452 114 L N 0.018 121.048 121.223 -0.321 0.000 2.131 114 L HA -0.145 4.194 4.340 -0.002 0.000 0.210 114 L C 2.635 179.170 176.870 -0.558 0.000 1.092 114 L CA 1.511 56.093 54.840 -0.429 0.000 0.759 114 L CB -0.706 40.973 42.059 -0.634 0.000 0.903 114 L HN 0.373 nan 8.230 nan 0.000 0.435 115 A N -1.384 121.026 122.820 -0.685 0.000 1.970 115 A HA -0.216 4.103 4.320 -0.002 0.000 0.216 115 A C 2.227 179.785 177.584 -0.043 0.000 1.170 115 A CA 1.045 52.846 52.037 -0.392 0.000 0.645 115 A CB -0.786 18.124 19.000 -0.150 0.000 0.816 115 A HN 0.471 nan 8.150 nan 0.000 0.447 116 H N -1.379 117.624 119.070 -0.112 0.000 2.353 116 H HA -0.158 4.397 4.556 -0.002 0.000 0.300 116 H C 1.967 177.249 175.328 -0.075 0.000 1.090 116 H CA 1.830 57.846 56.048 -0.053 0.000 1.327 116 H CB -0.120 29.631 29.762 -0.019 0.000 1.383 116 H HN 0.687 nan 8.280 nan 0.000 0.508 117 H N -1.238 117.619 119.070 -0.354 0.000 2.363 117 H HA -0.090 4.464 4.556 -0.002 0.000 0.301 117 H C 1.610 176.596 175.328 -0.570 0.000 1.074 117 H CA 1.131 56.831 56.048 -0.580 0.000 1.354 117 H CB 0.122 29.416 29.762 -0.781 0.000 1.397 117 H HN 0.332 nan 8.280 nan 0.000 0.516 118 F N 0.276 120.213 119.950 -0.022 0.000 2.754 118 F HA 0.155 4.681 4.527 -0.002 0.000 0.297 118 F C 1.914 177.731 175.800 0.028 0.000 1.122 118 F CA 0.592 58.593 58.000 0.003 0.000 1.400 118 F CB -0.080 38.942 39.000 0.037 0.000 1.117 118 F HN 0.240 nan 8.300 nan 0.000 0.587 119 G N 1.797 110.683 108.800 0.143 0.000 2.634 119 G HA2 -0.443 3.516 3.960 -0.002 0.000 0.309 119 G HA3 -0.443 3.516 3.960 -0.002 0.000 0.309 119 G C 1.506 176.517 174.900 0.186 0.000 1.265 119 G CA 0.761 45.935 45.100 0.124 0.000 0.998 119 G HN 0.272 nan 8.290 nan 0.000 0.551 120 K N 1.282 121.764 120.400 0.136 0.000 2.152 120 K HA -0.094 4.225 4.320 -0.002 0.000 0.206 120 K C 2.027 178.712 176.600 0.142 0.000 1.048 120 K CA 2.180 58.541 56.287 0.123 0.000 0.933 120 K CB -0.539 32.010 32.500 0.081 0.000 0.721 120 K HN 0.741 nan 8.250 nan 0.000 0.447 121 E N -0.029 120.272 120.200 0.169 0.000 2.331 121 E HA -0.119 4.229 4.350 -0.002 0.000 0.199 121 E C -0.473 176.239 176.600 0.187 0.000 1.008 121 E CA 0.203 56.691 56.400 0.147 0.000 0.843 121 E CB -0.067 29.724 29.700 0.151 0.000 0.761 121 E HN 0.240 nan 8.360 nan 0.000 0.507 122 F N 2.106 122.106 119.950 0.082 0.000 2.499 122 F HA 0.100 4.625 4.527 -0.002 0.000 0.353 122 F C 0.177 176.018 175.800 0.068 0.000 1.196 122 F CA -0.517 57.526 58.000 0.072 0.000 1.244 122 F CB -0.078 38.989 39.000 0.111 0.000 1.577 122 F HN -0.234 nan 8.300 nan 0.000 0.614 123 T N 2.701 117.206 114.554 -0.082 0.000 2.868 123 T HA 0.274 4.622 4.350 -0.002 0.000 0.292 123 T C -1.706 172.900 174.700 -0.157 0.000 1.028 123 T CA -1.634 60.425 62.100 -0.069 0.000 1.059 123 T CB 1.295 70.140 68.868 -0.039 0.000 0.991 123 T HN 0.191 nan 8.240 nan 0.000 0.531 124 P HA -0.061 nan 4.420 nan 0.000 0.215 124 P C -1.471 175.772 177.300 -0.094 0.000 1.163 124 P CA 1.463 64.522 63.100 -0.068 0.000 0.894 124 P CB -1.257 30.432 31.700 -0.018 0.000 0.791 125 P HA -0.097 nan 4.420 nan 0.000 0.218 125 P C 1.567 178.807 177.300 -0.100 0.000 1.148 125 P CA 1.031 64.090 63.100 -0.068 0.000 0.822 125 P CB -0.374 31.297 31.700 -0.048 0.000 0.784 126 V N -0.347 119.469 119.914 -0.162 0.000 2.453 126 V HA -0.221 3.898 4.120 -0.002 0.000 0.247 126 V C 2.669 178.609 176.094 -0.256 0.000 1.048 126 V CA 1.633 63.827 62.300 -0.177 0.000 1.049 126 V CB -1.114 30.583 31.823 -0.210 0.000 0.672 126 V HN 0.174 nan 8.190 nan 0.000 0.457 127 Q N 0.314 119.795 119.800 -0.532 0.000 2.061 127 Q HA -0.241 4.098 4.340 -0.002 0.000 0.204 127 Q C 2.260 178.248 176.000 -0.020 0.000 0.984 127 Q CA 2.180 57.748 55.803 -0.391 0.000 0.846 127 Q CB -0.292 28.276 28.738 -0.284 0.000 0.902 127 Q HN 0.609 nan 8.270 nan 0.000 0.421 128 A N 0.750 123.547 122.820 -0.038 0.000 1.940 128 A HA -0.156 4.163 4.320 -0.002 0.000 0.219 128 A C 2.269 179.861 177.584 0.014 0.000 1.176 128 A CA 1.807 53.849 52.037 0.008 0.000 0.631 128 A CB -0.946 18.050 19.000 -0.007 0.000 0.814 128 A HN 0.587 nan 8.150 nan 0.000 0.446 129 A N -1.629 121.181 122.820 -0.017 0.000 1.898 129 A HA -0.069 4.250 4.320 -0.002 0.000 0.216 129 A C 2.070 179.607 177.584 -0.077 0.000 1.181 129 A CA 1.493 53.488 52.037 -0.070 0.000 0.620 129 A CB -0.791 18.133 19.000 -0.128 0.000 0.819 129 A HN 0.562 nan 8.150 nan 0.000 0.442 130 Y N 0.440 120.763 120.300 0.037 0.000 2.333 130 Y HA -0.199 4.349 4.550 -0.002 0.000 0.290 130 Y C 2.817 178.791 175.900 0.124 0.000 1.144 130 Y CA 1.692 59.869 58.100 0.128 0.000 1.228 130 Y CB -0.019 38.601 38.460 0.267 0.000 0.985 130 Y HN 0.353 nan 8.280 nan 0.000 0.542 131 Q N 0.295 120.223 119.800 0.214 0.000 2.079 131 Q HA -0.178 4.160 4.340 -0.002 0.000 0.200 131 Q C 2.054 178.115 176.000 0.101 0.000 0.974 131 Q CA 1.302 57.201 55.803 0.159 0.000 0.840 131 Q CB -0.290 28.520 28.738 0.120 0.000 0.898 131 Q HN 0.488 nan 8.270 nan 0.000 0.430 132 K N 0.107 120.540 120.400 0.055 0.000 2.097 132 K HA -0.088 4.230 4.320 -0.002 0.000 0.206 132 K C 2.208 178.810 176.600 0.004 0.000 1.049 132 K CA 1.055 57.356 56.287 0.022 0.000 0.933 132 K CB -0.036 32.461 32.500 -0.005 0.000 0.717 132 K HN -0.028 nan 8.250 nan 0.000 0.442 133 V N 1.184 121.089 119.914 -0.015 0.000 2.307 133 V HA -0.217 3.901 4.120 -0.002 0.000 0.245 133 V C 2.321 178.438 176.094 0.037 0.000 1.045 133 V CA 1.907 64.177 62.300 -0.049 0.000 1.024 133 V CB -0.334 31.399 31.823 -0.149 0.000 0.651 133 V HN 0.265 nan 8.190 nan 0.000 0.449 134 V N -0.887 119.124 119.914 0.161 0.000 2.626 134 V HA -0.083 4.036 4.120 -0.002 0.000 0.252 134 V C 2.385 178.546 176.094 0.111 0.000 1.067 134 V CA 1.815 64.246 62.300 0.217 0.000 1.081 134 V CB -1.173 30.802 31.823 0.252 0.000 0.686 134 V HN 0.371 nan 8.190 nan 0.000 0.468 135 A N 1.361 124.227 122.820 0.076 0.000 1.898 135 A HA 0.121 4.439 4.320 -0.002 0.000 0.216 135 A C 2.380 179.972 177.584 0.014 0.000 1.181 135 A CA 1.741 53.806 52.037 0.046 0.000 0.620 135 A CB -1.416 17.609 19.000 0.042 0.000 0.819 135 A HN 0.687 nan 8.150 nan 0.000 0.442 136 G N -0.606 108.192 108.800 -0.004 0.000 2.408 136 G HA2 -0.066 3.893 3.960 -0.002 0.000 0.217 136 G HA3 -0.066 3.893 3.960 -0.002 0.000 0.217 136 G C 1.485 176.349 174.900 -0.060 0.000 1.150 136 G CA 1.154 46.236 45.100 -0.029 0.000 0.776 136 G HN 0.292 nan 8.290 nan 0.000 0.542 137 V N 1.554 121.416 119.914 -0.085 0.000 2.343 137 V HA -0.140 3.979 4.120 -0.002 0.000 0.247 137 V C 3.327 179.269 176.094 -0.254 0.000 1.051 137 V CA 2.022 64.199 62.300 -0.204 0.000 1.036 137 V CB -0.816 30.893 31.823 -0.190 0.000 0.654 137 V HN 0.464 nan 8.190 nan 0.000 0.451 138 A N 0.318 123.074 122.820 -0.106 0.000 1.902 138 A HA -0.230 4.089 4.320 -0.002 0.000 0.217 138 A C 2.062 179.630 177.584 -0.028 0.000 1.181 138 A CA 2.087 54.097 52.037 -0.045 0.000 0.623 138 A CB -0.635 18.414 19.000 0.080 0.000 0.818 138 A HN 0.593 nan 8.150 nan 0.000 0.443 139 N N 0.390 119.079 118.700 -0.019 0.000 2.142 139 N HA -0.057 4.682 4.740 -0.002 0.000 0.186 139 N C 1.889 177.414 175.510 0.025 0.000 1.023 139 N CA 1.532 54.589 53.050 0.012 0.000 0.852 139 N CB -0.631 37.861 38.487 0.009 0.000 0.998 139 N HN 0.448 nan 8.380 nan 0.000 0.424 140 A N 0.967 123.770 122.820 -0.030 0.000 1.933 140 A HA -0.049 4.270 4.320 -0.002 0.000 0.218 140 A C 2.274 179.892 177.584 0.055 0.000 1.175 140 A CA 0.961 53.003 52.037 0.008 0.000 0.628 140 A CB -0.716 18.297 19.000 0.023 0.000 0.814 140 A HN 0.233 nan 8.150 nan 0.000 0.444 141 L N -1.169 119.925 121.223 -0.215 0.000 2.376 141 L HA -0.057 4.282 4.340 -0.002 0.000 0.219 141 L C 2.622 179.514 176.870 0.035 0.000 1.133 141 L CA 0.731 55.364 54.840 -0.345 0.000 0.816 141 L CB -0.147 41.227 42.059 -1.142 0.000 0.933 141 L HN 0.423 nan 8.230 nan 0.000 0.449 142 A N -1.002 121.890 122.820 0.119 0.000 2.238 142 A HA -0.094 4.225 4.320 -0.002 0.000 0.210 142 A C 1.900 179.650 177.584 0.276 0.000 1.179 142 A CA 0.515 52.633 52.037 0.136 0.000 0.827 142 A CB -0.698 18.300 19.000 -0.003 0.000 0.856 142 A HN 0.629 nan 8.150 nan 0.000 0.488 143 H N -1.049 118.123 119.070 0.171 0.000 2.462 143 H HA 0.144 4.699 4.556 -0.002 0.000 0.292 143 H C 1.114 176.555 175.328 0.189 0.000 1.049 143 H CA 1.538 57.672 56.048 0.142 0.000 1.334 143 H CB 0.171 29.984 29.762 0.085 0.000 1.404 143 H HN 0.102 nan 8.280 nan 0.000 0.544 144 K N 0.676 120.918 120.400 -0.262 0.000 2.417 144 K HA 0.043 4.362 4.320 -0.002 0.000 0.196 144 K C -0.728 175.944 176.600 0.119 0.000 1.023 144 K CA -0.217 55.955 56.287 -0.192 0.000 1.122 144 K CB -0.110 32.232 32.500 -0.263 0.000 0.850 144 K HN 0.322 nan 8.250 nan 0.000 0.521 145 Y N 1.661 121.986 120.300 0.042 0.000 2.480 145 Y HA 0.010 4.558 4.550 -0.003 0.000 0.338 145 Y C 1.152 177.105 175.900 0.088 0.000 1.220 145 Y CA 0.245 58.375 58.100 0.050 0.000 1.430 145 Y CB 0.430 38.912 38.460 0.036 0.000 1.311 145 Y HN 0.293 nan 8.280 nan 0.000 0.575 146 H N 0.000 119.141 119.070 0.119 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.092 56.048 0.073 0.000 1.023 146 H CB 0.000 29.777 29.762 0.025 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496