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 1bij_1_D 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 0.000 176.069 176.094 -0.041 0.000 1.182 1 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 1 V CB 0.000 31.828 31.823 0.009 0.000 1.184 2 H N 1.401 120.464 119.070 -0.011 0.000 2.533 2 H HA 0.923 5.479 4.556 0.000 0.000 0.343 2 H C -0.882 174.433 175.328 -0.022 0.000 1.160 2 H CA -0.470 55.568 56.048 -0.017 0.000 1.218 2 H CB 1.901 31.654 29.762 -0.015 0.000 1.566 2 H HN 0.828 nan 8.280 nan 0.000 0.522 3 L N 0.489 121.935 121.223 0.372 0.000 2.223 3 L HA 0.488 4.828 4.340 0.000 0.000 0.243 3 L C -0.083 176.834 176.870 0.078 0.000 1.105 3 L CA -0.780 54.137 54.840 0.128 0.000 0.943 3 L CB 2.408 44.501 42.059 0.058 0.000 1.542 3 L HN 0.746 nan 8.230 nan 0.000 0.437 4 T N -4.164 110.389 114.554 -0.002 0.000 2.883 4 T HA 0.420 4.770 4.350 0.000 0.000 0.301 4 T C -2.508 172.172 174.700 -0.033 0.000 1.158 4 T CA -1.634 60.444 62.100 -0.036 0.000 1.007 4 T CB 1.955 70.778 68.868 -0.075 0.000 1.186 4 T HN 0.196 nan 8.240 nan 0.000 0.499 5 P HA -0.224 nan 4.420 nan 0.000 0.219 5 P C 1.478 178.753 177.300 -0.041 0.000 1.158 5 P CA 1.679 64.760 63.100 -0.031 0.000 0.895 5 P CB 0.110 31.792 31.700 -0.029 0.000 0.792 6 E N -0.441 119.730 120.200 -0.048 0.000 2.216 6 E HA -0.137 4.213 4.350 0.000 0.000 0.192 6 E C 1.762 178.317 176.600 -0.074 0.000 0.988 6 E CA 0.998 57.364 56.400 -0.055 0.000 0.834 6 E CB -0.783 28.886 29.700 -0.053 0.000 0.772 6 E HN 0.410 nan 8.360 nan 0.000 0.479 7 E N 1.350 121.503 120.200 -0.079 0.000 2.107 7 E HA -0.062 4.288 4.350 0.000 0.000 0.191 7 E C 2.078 178.605 176.600 -0.121 0.000 0.982 7 E CA 0.630 56.965 56.400 -0.107 0.000 0.809 7 E CB 0.061 29.707 29.700 -0.090 0.000 0.756 7 E HN 0.185 nan 8.360 nan 0.000 0.459 8 K N 0.505 120.854 120.400 -0.084 0.000 2.057 8 K HA -0.095 4.225 4.320 0.000 0.000 0.207 8 K C 2.343 178.896 176.600 -0.079 0.000 1.049 8 K CA 1.236 57.476 56.287 -0.078 0.000 0.931 8 K CB -0.075 32.394 32.500 -0.052 0.000 0.714 8 K HN -0.028 nan 8.250 nan 0.000 0.440 9 S N 1.047 116.706 115.700 -0.069 0.000 2.368 9 S HA -0.149 4.321 4.470 0.000 0.000 0.225 9 S C 2.142 176.699 174.600 -0.073 0.000 1.030 9 S CA 1.256 59.422 58.200 -0.057 0.000 0.999 9 S CB -0.193 62.979 63.200 -0.048 0.000 0.844 9 S HN 0.427 nan 8.310 nan 0.000 0.459 10 A N 1.149 123.900 122.820 -0.115 0.000 1.930 10 A HA -0.003 4.317 4.320 0.000 0.000 0.217 10 A C 2.332 179.792 177.584 -0.207 0.000 1.175 10 A CA 1.294 53.236 52.037 -0.158 0.000 0.627 10 A CB -0.814 18.064 19.000 -0.204 0.000 0.815 10 A HN 0.330 nan 8.150 nan 0.000 0.443 11 V N 0.575 120.331 119.914 -0.263 0.000 2.223 11 V HA -0.260 3.860 4.120 0.000 0.000 0.244 11 V C 3.062 179.204 176.094 0.081 0.000 1.045 11 V CA 2.626 64.758 62.300 -0.281 0.000 1.000 11 V CB -1.520 30.170 31.823 -0.223 0.000 0.635 11 V HN 0.808 nan 8.190 nan 0.000 0.445 12 T N -0.320 114.258 114.554 0.040 0.000 2.684 12 T HA -0.228 4.122 4.350 0.000 0.000 0.267 12 T C 1.900 176.679 174.700 0.131 0.000 1.036 12 T CA 1.768 63.928 62.100 0.101 0.000 1.148 12 T CB -0.702 68.181 68.868 0.025 0.000 0.863 12 T HN 0.493 nan 8.240 nan 0.000 0.436 13 A N 1.200 124.052 122.820 0.053 0.000 1.969 13 A HA 0.216 4.536 4.320 0.000 0.000 0.218 13 A C 2.354 179.947 177.584 0.015 0.000 1.169 13 A CA 1.026 53.080 52.037 0.028 0.000 0.635 13 A CB -0.666 18.328 19.000 -0.011 0.000 0.810 13 A HN 0.476 nan 8.150 nan 0.000 0.445 14 L N -1.601 119.641 121.223 0.032 0.000 2.418 14 L HA 0.017 4.357 4.340 0.000 0.000 0.218 14 L C 1.782 178.658 176.870 0.010 0.000 1.125 14 L CA 0.977 55.775 54.840 -0.070 0.000 0.835 14 L CB -0.673 41.406 42.059 0.033 0.000 0.953 14 L HN 0.775 nan 8.230 nan 0.000 0.454 15 W N 0.474 121.802 121.300 0.046 0.000 2.770 15 W HA -0.007 4.653 4.660 0.000 0.000 0.256 15 W C 1.721 178.265 176.519 0.042 0.000 1.291 15 W CA 0.824 58.218 57.345 0.082 0.000 1.396 15 W CB 0.113 29.656 29.460 0.138 0.000 1.114 15 W HN 0.256 nan 8.180 nan 0.000 0.637 16 G N 1.003 109.856 108.800 0.088 0.000 2.402 16 G HA2 -0.273 3.687 3.960 0.000 0.000 0.216 16 G HA3 -0.273 3.687 3.960 0.000 0.000 0.216 16 G C 1.424 176.302 174.900 -0.037 0.000 1.162 16 G CA 0.588 45.709 45.100 0.035 0.000 0.777 16 G HN 0.193 nan 8.290 nan 0.000 0.539 17 K N -0.002 120.371 120.400 -0.046 0.000 2.487 17 K HA 0.212 4.532 4.320 0.000 0.000 0.192 17 K C 0.077 176.677 176.600 -0.001 0.000 1.027 17 K CA -0.362 55.943 56.287 0.031 0.000 1.054 17 K CB 0.619 33.220 32.500 0.169 0.000 0.824 17 K HN 0.132 nan 8.250 nan 0.000 0.510 18 V N 2.514 122.296 119.914 -0.219 0.000 2.583 18 V HA 0.009 4.129 4.120 0.000 0.000 0.287 18 V C 0.287 176.170 176.094 -0.352 0.000 1.051 18 V CA -0.616 61.430 62.300 -0.423 0.000 1.010 18 V CB 1.094 32.306 31.823 -1.020 0.000 0.988 18 V HN 0.227 nan 8.190 nan 0.000 0.478 19 N N 4.394 122.913 118.700 -0.302 0.000 3.091 19 N HA 0.139 4.879 4.740 0.000 0.000 0.255 19 N C 0.872 176.284 175.510 -0.164 0.000 1.204 19 N CA -0.086 52.858 53.050 -0.176 0.000 0.990 19 N CB 1.075 39.494 38.487 -0.113 0.000 1.260 19 N HN 0.396 nan 8.380 nan 0.000 0.502 20 V N 2.160 121.985 119.914 -0.149 0.000 2.311 20 V HA -0.356 3.764 4.120 0.000 0.000 0.259 20 V C 1.406 177.488 176.094 -0.020 0.000 1.086 20 V CA 2.213 64.482 62.300 -0.052 0.000 1.078 20 V CB -0.359 31.509 31.823 0.075 0.000 0.668 20 V HN 0.542 nan 8.190 nan 0.000 0.452 21 D N -0.749 119.640 120.400 -0.018 0.000 2.088 21 D HA -0.147 4.493 4.640 0.000 0.000 0.191 21 D C 2.220 178.503 176.300 -0.028 0.000 0.992 21 D CA 1.582 55.575 54.000 -0.010 0.000 0.831 21 D CB -0.239 40.556 40.800 -0.008 0.000 0.973 21 D HN 0.563 nan 8.370 nan 0.000 0.447 22 E N 0.051 120.226 120.200 -0.042 0.000 2.013 22 E HA -0.179 4.171 4.350 0.000 0.000 0.202 22 E C 2.264 178.832 176.600 -0.052 0.000 1.018 22 E CA 1.161 57.535 56.400 -0.042 0.000 0.834 22 E CB -0.304 29.372 29.700 -0.040 0.000 0.770 22 E HN 0.059 nan 8.360 nan 0.000 0.459 23 V N 0.996 120.857 119.914 -0.089 0.000 2.568 23 V HA -0.216 3.904 4.120 0.000 0.000 0.253 23 V C 2.224 178.271 176.094 -0.078 0.000 1.072 23 V CA 1.851 64.091 62.300 -0.101 0.000 1.084 23 V CB -0.961 30.752 31.823 -0.183 0.000 0.676 23 V HN 0.445 nan 8.190 nan 0.000 0.469 24 G N 0.265 109.030 108.800 -0.057 0.000 2.433 24 G HA2 -0.151 3.810 3.960 0.000 0.000 0.216 24 G HA3 -0.151 3.810 3.960 0.000 0.000 0.216 24 G C 1.546 176.415 174.900 -0.052 0.000 1.186 24 G CA 0.813 45.887 45.100 -0.043 0.000 0.779 24 G HN 0.592 nan 8.290 nan 0.000 0.543 25 G N -0.533 108.243 108.800 -0.040 0.000 2.744 25 G HA2 0.077 4.037 3.960 0.000 0.000 0.211 25 G HA3 0.077 4.037 3.960 0.000 0.000 0.211 25 G C 1.515 176.390 174.900 -0.042 0.000 1.143 25 G CA 0.573 45.651 45.100 -0.036 0.000 0.788 25 G HN 0.347 nan 8.290 nan 0.000 0.534 26 E N 0.507 120.679 120.200 -0.046 0.000 2.140 26 E HA 0.122 4.472 4.350 0.000 0.000 0.191 26 E C 2.740 179.304 176.600 -0.060 0.000 0.973 26 E CA 0.767 57.140 56.400 -0.046 0.000 0.829 26 E CB 0.142 29.822 29.700 -0.034 0.000 0.781 26 E HN 0.307 nan 8.360 nan 0.000 0.466 27 A N 0.883 123.662 122.820 -0.070 0.000 1.874 27 A HA -0.079 4.241 4.320 0.000 0.000 0.214 27 A C 2.172 179.714 177.584 -0.070 0.000 1.189 27 A CA 0.694 52.685 52.037 -0.078 0.000 0.615 27 A CB -0.587 18.351 19.000 -0.102 0.000 0.830 27 A HN 0.230 nan 8.150 nan 0.000 0.443 28 L N 0.254 121.433 121.223 -0.074 0.000 2.083 28 L HA -0.028 4.312 4.340 0.000 0.000 0.209 28 L C 2.420 179.243 176.870 -0.078 0.000 1.083 28 L CA 1.971 56.766 54.840 -0.076 0.000 0.752 28 L CB -0.804 41.202 42.059 -0.089 0.000 0.899 28 L HN 0.353 nan 8.230 nan 0.000 0.433 29 G N -0.989 107.771 108.800 -0.066 0.000 2.421 29 G HA2 -0.254 3.706 3.960 0.000 0.000 0.216 29 G HA3 -0.254 3.706 3.960 0.000 0.000 0.216 29 G C 1.711 176.572 174.900 -0.065 0.000 1.171 29 G CA 0.609 45.673 45.100 -0.060 0.000 0.775 29 G HN 0.363 nan 8.290 nan 0.000 0.543 30 R N -0.455 120.004 120.500 -0.068 0.000 2.237 30 R HA 0.098 4.438 4.340 0.000 0.000 0.219 30 R C 2.306 178.567 176.300 -0.065 0.000 1.080 30 R CA 0.540 56.592 56.100 -0.080 0.000 0.995 30 R CB -0.228 30.017 30.300 -0.092 0.000 0.875 30 R HN 0.399 nan 8.270 nan 0.000 0.462 31 L N 0.149 121.352 121.223 -0.034 0.000 2.068 31 L HA -0.024 4.316 4.340 0.000 0.000 0.204 31 L C 1.697 178.559 176.870 -0.014 0.000 1.076 31 L CA 1.543 56.400 54.840 0.028 0.000 0.753 31 L CB -0.301 41.764 42.059 0.010 0.000 0.910 31 L HN 0.020 nan 8.230 nan 0.000 0.439 32 L N -0.983 120.210 121.223 -0.051 0.000 2.353 32 L HA -0.093 4.247 4.340 0.000 0.000 0.220 32 L C 2.093 178.918 176.870 -0.074 0.000 1.133 32 L CA 1.131 55.938 54.840 -0.055 0.000 0.798 32 L CB -0.374 41.645 42.059 -0.066 0.000 0.922 32 L HN 0.164 nan 8.230 nan 0.000 0.445 33 V N -2.685 117.171 119.914 -0.097 0.000 2.795 33 V HA -0.046 4.074 4.120 0.000 0.000 0.243 33 V C 2.021 177.998 176.094 -0.195 0.000 1.069 33 V CA 0.832 63.064 62.300 -0.113 0.000 1.089 33 V CB 0.406 32.172 31.823 -0.095 0.000 0.756 33 V HN 0.143 nan 8.190 nan 0.000 0.471 34 V N -1.366 118.370 119.914 -0.298 0.000 2.649 34 V HA -0.007 4.113 4.120 0.000 0.000 0.248 34 V C 0.586 176.133 176.094 -0.912 0.000 1.054 34 V CA 1.097 63.048 62.300 -0.582 0.000 1.073 34 V CB -0.500 30.904 31.823 -0.699 0.000 0.699 34 V HN 0.615 nan 8.190 nan 0.000 0.463 35 Y N 0.576 120.630 120.300 -0.410 0.000 2.662 35 Y HA 0.384 4.934 4.550 0.000 0.000 0.358 35 Y C -1.771 173.669 175.900 -0.767 0.000 1.041 35 Y CA -2.553 54.956 58.100 -0.985 0.000 1.184 35 Y CB 0.664 38.404 38.460 -1.200 0.000 1.114 35 Y HN 0.086 nan 8.280 nan 0.000 0.650 36 P HA -0.158 nan 4.420 nan 0.000 0.236 36 P C 0.664 178.040 177.300 0.127 0.000 1.172 36 P CA 1.201 64.289 63.100 -0.019 0.000 0.759 36 P CB -0.140 31.592 31.700 0.054 0.000 0.843 37 W N 0.328 121.700 121.300 0.119 0.000 2.770 37 W HA 0.057 4.717 4.660 0.000 0.000 0.256 37 W C 1.618 178.202 176.519 0.108 0.000 1.291 37 W CA 1.147 58.541 57.345 0.082 0.000 1.396 37 W CB -2.043 27.457 29.460 0.067 0.000 1.114 37 W HN -0.108 nan 8.180 nan 0.000 0.637 38 T N -1.489 113.086 114.554 0.036 0.000 3.113 38 T HA -0.105 4.245 4.350 0.000 0.000 0.263 38 T C 1.405 176.346 174.700 0.403 0.000 1.143 38 T CA 1.080 63.324 62.100 0.241 0.000 1.090 38 T CB -0.460 68.485 68.868 0.128 0.000 0.922 38 T HN 0.435 nan 8.240 nan 0.000 0.521 39 Q N 0.961 120.914 119.800 0.255 0.000 2.482 39 Q HA 0.033 4.373 4.340 0.000 0.000 0.209 39 Q C 2.369 178.450 176.000 0.135 0.000 0.961 39 Q CA 0.383 56.363 55.803 0.295 0.000 0.945 39 Q CB -0.198 28.637 28.738 0.161 0.000 1.012 39 Q HN 0.764 nan 8.270 nan 0.000 0.515 40 R N -0.294 120.179 120.500 -0.045 0.000 2.237 40 R HA -0.089 4.251 4.340 0.000 0.000 0.219 40 R C 0.615 176.593 176.300 -0.536 0.000 1.080 40 R CA 1.126 57.039 56.100 -0.312 0.000 0.995 40 R CB -0.227 29.799 30.300 -0.457 0.000 0.875 40 R HN 0.143 nan 8.270 nan 0.000 0.462 41 F N -0.201 119.536 119.950 -0.355 0.000 2.660 41 F HA 0.319 4.846 4.527 0.000 0.000 0.302 41 F C -0.129 174.869 175.800 -1.337 0.000 1.103 41 F CA -0.458 57.064 58.000 -0.797 0.000 1.340 41 F CB 0.482 38.875 39.000 -1.011 0.000 1.048 41 F HN -0.118 nan 8.300 nan 0.000 0.551 42 F N -0.548 119.323 119.950 -0.132 0.000 2.605 42 F HA 0.265 4.792 4.527 0.000 0.000 0.391 42 F C 1.185 176.868 175.800 -0.195 0.000 1.429 42 F CA -0.822 56.948 58.000 -0.383 0.000 1.138 42 F CB -0.124 38.553 39.000 -0.539 0.000 1.198 42 F HN -0.144 nan 8.300 nan 0.000 0.516 43 E N -0.181 120.009 120.200 -0.017 0.000 2.208 43 E HA -0.089 4.261 4.350 0.000 0.000 0.193 43 E C 1.425 178.089 176.600 0.108 0.000 0.988 43 E CA 1.047 57.474 56.400 0.043 0.000 0.828 43 E CB -0.222 29.483 29.700 0.008 0.000 0.763 43 E HN 0.353 nan 8.360 nan 0.000 0.478 44 S N 0.250 116.018 115.700 0.113 0.000 2.942 44 S HA 0.125 4.595 4.470 0.000 0.000 0.244 44 S C 0.675 175.622 174.600 0.580 0.000 1.011 44 S CA -0.106 58.241 58.200 0.245 0.000 1.102 44 S CB -0.339 62.979 63.200 0.196 0.000 0.812 44 S HN 0.018 nan 8.310 nan 0.000 0.486 45 F N 0.916 120.939 119.950 0.121 0.000 2.496 45 F HA 0.547 5.074 4.527 0.000 0.000 0.274 45 F C 1.535 177.376 175.800 0.067 0.000 0.924 45 F CA 0.143 58.205 58.000 0.103 0.000 1.147 45 F CB 0.128 39.208 39.000 0.132 0.000 0.969 45 F HN 0.479 nan 8.300 nan 0.000 0.749 46 G N -0.297 108.662 108.800 0.265 0.000 2.292 46 G HA2 -0.025 3.935 3.960 0.000 0.000 0.194 46 G HA3 -0.025 3.935 3.960 0.000 0.000 0.194 46 G C -1.591 173.381 174.900 0.120 0.000 1.329 46 G CA -0.658 44.531 45.100 0.148 0.000 1.100 46 G HN -0.083 nan 8.290 nan 0.000 0.470 47 D N 1.126 121.577 120.400 0.085 0.000 2.358 47 D HA 0.486 5.126 4.640 0.000 0.000 0.258 47 D C 0.939 177.281 176.300 0.071 0.000 1.223 47 D CA 0.168 54.208 54.000 0.065 0.000 0.886 47 D CB 0.596 41.422 40.800 0.044 0.000 1.120 47 D HN 0.358 nan 8.370 nan 0.000 0.482 48 L N 2.787 124.051 121.223 0.069 0.000 3.267 48 L HA 0.089 4.429 4.340 0.000 0.000 0.289 48 L C 1.646 178.541 176.870 0.042 0.000 1.260 48 L CA -0.207 54.670 54.840 0.062 0.000 1.034 48 L CB 0.298 42.408 42.059 0.085 0.000 1.413 48 L HN 0.269 nan 8.230 nan 0.000 0.594 49 S N -1.286 114.435 115.700 0.034 0.000 2.294 49 S HA -0.008 4.462 4.470 0.000 0.000 0.203 49 S C 1.165 175.773 174.600 0.013 0.000 1.022 49 S CA 0.707 58.922 58.200 0.025 0.000 0.955 49 S CB -0.709 62.505 63.200 0.023 0.000 0.943 49 S HN 0.410 nan 8.310 nan 0.000 0.472 50 T N 0.865 115.425 114.554 0.010 0.000 2.926 50 T HA 0.320 4.670 4.350 0.000 0.000 0.307 50 T C -2.147 172.551 174.700 -0.004 0.000 1.059 50 T CA -1.173 60.927 62.100 0.001 0.000 1.122 50 T CB 0.559 69.427 68.868 0.001 0.000 0.972 50 T HN 0.004 nan 8.240 nan 0.000 0.545 51 P HA -0.038 nan 4.420 nan 0.000 0.220 51 P C 0.813 178.101 177.300 -0.020 0.000 1.148 51 P CA 0.821 63.906 63.100 -0.024 0.000 0.803 51 P CB 0.049 31.728 31.700 -0.036 0.000 0.782 52 D N -0.529 119.862 120.400 -0.015 0.000 2.097 52 D HA -0.137 4.503 4.640 0.000 0.000 0.195 52 D C 2.041 178.337 176.300 -0.007 0.000 0.989 52 D CA 1.625 55.618 54.000 -0.012 0.000 0.827 52 D CB -0.987 39.808 40.800 -0.009 0.000 0.966 52 D HN 0.045 nan 8.370 nan 0.000 0.456 53 A N 0.322 123.142 122.820 -0.000 0.000 1.930 53 A HA -0.099 4.221 4.320 0.000 0.000 0.217 53 A C 2.406 179.999 177.584 0.014 0.000 1.175 53 A CA 1.093 53.135 52.037 0.009 0.000 0.627 53 A CB -0.587 18.423 19.000 0.017 0.000 0.815 53 A HN 0.147 nan 8.150 nan 0.000 0.443 54 V N -0.023 119.896 119.914 0.008 0.000 2.283 54 V HA -0.242 3.878 4.120 0.000 0.000 0.243 54 V C 2.682 178.775 176.094 -0.001 0.000 1.039 54 V CA 1.873 64.179 62.300 0.010 0.000 1.016 54 V CB -0.708 31.112 31.823 -0.006 0.000 0.650 54 V HN 0.474 nan 8.190 nan 0.000 0.449 55 M N 0.960 120.552 119.600 -0.015 0.000 2.065 55 M HA -0.081 4.399 4.480 0.000 0.000 0.259 55 M C 2.083 178.373 176.300 -0.017 0.000 1.069 55 M CA 2.196 57.483 55.300 -0.021 0.000 1.110 55 M CB -1.800 30.784 32.600 -0.027 0.000 1.328 55 M HN 0.440 nan 8.290 nan 0.000 0.405 56 G N 0.672 109.464 108.800 -0.013 0.000 3.262 56 G HA2 -0.068 3.892 3.960 0.000 0.000 0.228 56 G HA3 -0.068 3.892 3.960 0.000 0.000 0.228 56 G C 0.422 175.314 174.900 -0.013 0.000 1.197 56 G CA -0.266 44.825 45.100 -0.014 0.000 0.819 56 G HN 0.406 nan 8.290 nan 0.000 0.531 57 N N 1.504 120.199 118.700 -0.008 0.000 2.405 57 N HA 0.103 4.843 4.740 0.000 0.000 0.260 57 N C -1.048 174.437 175.510 -0.041 0.000 1.152 57 N CA -1.603 51.442 53.050 -0.008 0.000 0.948 57 N CB 1.998 40.502 38.487 0.029 0.000 1.111 57 N HN -0.022 nan 8.380 nan 0.000 0.485 58 P HA -0.180 nan 4.420 nan 0.000 0.217 58 P C 0.545 177.758 177.300 -0.145 0.000 1.148 58 P CA 1.487 64.541 63.100 -0.078 0.000 0.828 58 P CB 0.430 32.091 31.700 -0.065 0.000 0.783 59 K N -0.668 119.583 120.400 -0.248 0.000 2.228 59 K HA 0.010 4.330 4.320 0.000 0.000 0.202 59 K C 2.112 178.367 176.600 -0.574 0.000 1.051 59 K CA 0.581 56.526 56.287 -0.570 0.000 0.960 59 K CB -0.305 31.629 32.500 -0.943 0.000 0.743 59 K HN 0.033 nan 8.250 nan 0.000 0.458 60 V N 1.806 121.612 119.914 -0.181 0.000 2.283 60 V HA -0.215 3.905 4.120 0.000 0.000 0.243 60 V C 2.089 178.194 176.094 0.019 0.000 1.039 60 V CA 1.569 63.903 62.300 0.058 0.000 1.016 60 V CB -0.312 31.546 31.823 0.058 0.000 0.650 60 V HN 0.246 nan 8.190 nan 0.000 0.449 61 K N 0.326 120.710 120.400 -0.027 0.000 2.059 61 K HA -0.248 4.072 4.320 0.000 0.000 0.212 61 K C 2.276 178.873 176.600 -0.006 0.000 1.050 61 K CA 1.769 58.043 56.287 -0.021 0.000 0.927 61 K CB -0.535 31.946 32.500 -0.031 0.000 0.714 61 K HN 0.470 nan 8.250 nan 0.000 0.447 62 A N 0.729 123.533 122.820 -0.026 0.000 1.978 62 A HA -0.229 4.091 4.320 0.000 0.000 0.220 62 A C 1.914 179.556 177.584 0.096 0.000 1.170 62 A CA 1.948 53.987 52.037 0.003 0.000 0.636 62 A CB -0.613 18.355 19.000 -0.053 0.000 0.810 62 A HN 0.387 nan 8.150 nan 0.000 0.448 63 H N -0.958 118.119 119.070 0.013 0.000 2.497 63 H HA 0.186 4.742 4.556 0.000 0.000 0.282 63 H C 2.092 177.481 175.328 0.103 0.000 1.003 63 H CA 1.017 57.135 56.048 0.116 0.000 1.307 63 H CB -0.492 29.441 29.762 0.284 0.000 1.437 63 H HN 0.298 nan 8.280 nan 0.000 0.544 64 G N 1.070 109.858 108.800 -0.020 0.000 2.440 64 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 64 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 64 G C 1.804 176.671 174.900 -0.055 0.000 1.154 64 G CA 0.673 45.722 45.100 -0.084 0.000 0.767 64 G HN 0.257 nan 8.290 nan 0.000 0.552 65 K N 1.079 121.476 120.400 -0.005 0.000 2.063 65 K HA -0.116 4.204 4.320 0.000 0.000 0.208 65 K C 2.355 178.984 176.600 0.050 0.000 1.048 65 K CA 1.720 58.023 56.287 0.027 0.000 0.928 65 K CB -0.370 32.150 32.500 0.033 0.000 0.713 65 K HN 0.416 nan 8.250 nan 0.000 0.442 66 K N 0.300 120.730 120.400 0.050 0.000 2.026 66 K HA -0.098 4.222 4.320 0.000 0.000 0.208 66 K C 2.065 178.705 176.600 0.066 0.000 1.048 66 K CA 1.313 57.653 56.287 0.089 0.000 0.929 66 K CB 0.012 32.626 32.500 0.190 0.000 0.713 66 K HN -0.062 nan 8.250 nan 0.000 0.439 67 V N 2.004 121.889 119.914 -0.048 0.000 2.216 67 V HA -0.277 3.843 4.120 0.000 0.000 0.243 67 V C 2.449 178.611 176.094 0.114 0.000 1.044 67 V CA 1.544 63.838 62.300 -0.010 0.000 0.995 67 V CB -0.477 31.261 31.823 -0.142 0.000 0.633 67 V HN 0.404 nan 8.190 nan 0.000 0.446 68 L N 0.493 121.770 121.223 0.091 0.000 2.187 68 L HA -0.149 4.191 4.340 0.000 0.000 0.213 68 L C 2.478 179.532 176.870 0.307 0.000 1.100 68 L CA 2.066 57.034 54.840 0.214 0.000 0.765 68 L CB -1.559 40.576 42.059 0.126 0.000 0.904 68 L HN 0.551 nan 8.230 nan 0.000 0.437 69 G N -0.455 108.464 108.800 0.198 0.000 2.453 69 G HA2 -0.266 3.694 3.960 0.000 0.000 0.215 69 G HA3 -0.266 3.694 3.960 0.000 0.000 0.215 69 G C 1.575 176.595 174.900 0.200 0.000 1.201 69 G CA 0.763 45.975 45.100 0.187 0.000 0.784 69 G HN 0.494 nan 8.290 nan 0.000 0.545 70 A N -0.542 122.394 122.820 0.193 0.000 2.209 70 A HA 0.302 4.622 4.320 0.000 0.000 0.212 70 A C 1.952 179.697 177.584 0.268 0.000 1.158 70 A CA 0.969 53.123 52.037 0.195 0.000 0.742 70 A CB -0.368 18.752 19.000 0.201 0.000 0.790 70 A HN 0.399 nan 8.150 nan 0.000 0.472 71 F N 0.750 120.780 119.950 0.134 0.000 2.179 71 F HA -0.049 4.478 4.527 0.000 0.000 0.292 71 F C 2.452 178.264 175.800 0.020 0.000 1.089 71 F CA 1.668 59.722 58.000 0.090 0.000 1.295 71 F CB -0.251 38.766 39.000 0.029 0.000 1.041 71 F HN 0.191 nan 8.300 nan 0.000 0.487 72 S N 0.549 116.370 115.700 0.201 0.000 2.353 72 S HA -0.251 4.219 4.470 0.000 0.000 0.222 72 S C 1.360 175.886 174.600 -0.122 0.000 1.035 72 S CA 1.845 60.068 58.200 0.038 0.000 1.025 72 S CB -0.735 62.726 63.200 0.435 0.000 0.902 72 S HN 0.444 nan 8.310 nan 0.000 0.440 73 D N 1.021 121.408 120.400 -0.021 0.000 2.351 73 D HA 0.026 4.666 4.640 0.000 0.000 0.216 73 D C 1.779 177.993 176.300 -0.144 0.000 0.968 73 D CA 0.878 54.839 54.000 -0.065 0.000 0.899 73 D CB -0.515 40.281 40.800 -0.006 0.000 0.907 73 D HN 0.497 nan 8.370 nan 0.000 0.514 74 G N -0.153 108.540 108.800 -0.177 0.000 2.603 74 G HA2 -0.071 3.889 3.960 0.000 0.000 0.214 74 G HA3 -0.071 3.889 3.960 0.000 0.000 0.214 74 G C 1.348 176.109 174.900 -0.232 0.000 1.140 74 G CA -0.105 44.895 45.100 -0.166 0.000 0.800 74 G HN 0.152 nan 8.290 nan 0.000 0.533 75 L N 1.173 122.174 121.223 -0.370 0.000 2.156 75 L HA 0.083 4.423 4.340 0.000 0.000 0.208 75 L C 3.183 179.885 176.870 -0.280 0.000 1.095 75 L CA 1.523 56.151 54.840 -0.355 0.000 0.770 75 L CB -1.453 40.322 42.059 -0.474 0.000 0.914 75 L HN 0.304 nan 8.230 nan 0.000 0.439 76 A N -0.050 122.562 122.820 -0.346 0.000 1.873 76 A HA -0.219 4.101 4.320 0.000 0.000 0.218 76 A C 1.131 178.425 177.584 -0.484 0.000 1.193 76 A CA 1.400 53.163 52.037 -0.457 0.000 0.629 76 A CB -1.048 17.544 19.000 -0.680 0.000 0.826 76 A HN 0.599 nan 8.150 nan 0.000 0.447 77 H N -0.932 118.057 119.070 -0.134 0.000 2.557 77 H HA 0.381 4.937 4.556 0.000 0.000 0.236 77 H C 0.303 175.563 175.328 -0.114 0.000 1.676 77 H CA -0.505 55.468 56.048 -0.124 0.000 1.197 77 H CB 0.131 29.803 29.762 -0.150 0.000 1.604 77 H HN 0.227 nan 8.280 nan 0.000 0.509 78 L N 0.531 121.722 121.223 -0.055 0.000 2.650 78 L HA -0.026 4.314 4.340 0.000 0.000 0.235 78 L C 1.082 177.925 176.870 -0.044 0.000 1.149 78 L CA 1.099 55.906 54.840 -0.055 0.000 0.887 78 L CB -0.008 42.003 42.059 -0.080 0.000 1.021 78 L HN 0.454 nan 8.230 nan 0.000 0.441 79 D N -1.510 118.871 120.400 -0.032 0.000 2.388 79 D HA 0.020 4.660 4.640 0.000 0.000 0.208 79 D C 0.507 176.773 176.300 -0.057 0.000 1.035 79 D CA 0.331 54.300 54.000 -0.052 0.000 0.875 79 D CB 0.317 41.095 40.800 -0.036 0.000 0.984 79 D HN 0.094 nan 8.370 nan 0.000 0.508 80 N N 0.562 119.240 118.700 -0.036 0.000 2.765 80 N HA 0.165 4.905 4.740 0.000 0.000 0.277 80 N C 0.404 175.889 175.510 -0.042 0.000 1.750 80 N CA -0.060 52.958 53.050 -0.053 0.000 0.827 80 N CB 0.081 38.527 38.487 -0.069 0.000 1.200 80 N HN 0.001 nan 8.380 nan 0.000 0.494 81 L N 0.655 121.871 121.223 -0.011 0.000 2.068 81 L HA 0.046 4.386 4.340 0.000 0.000 0.204 81 L C 1.961 178.902 176.870 0.119 0.000 1.076 81 L CA 0.881 55.771 54.840 0.083 0.000 0.753 81 L CB -0.046 42.075 42.059 0.103 0.000 0.910 81 L HN 0.348 nan 8.230 nan 0.000 0.439 82 K N -0.190 120.220 120.400 0.015 0.000 2.152 82 K HA -0.149 4.171 4.320 0.000 0.000 0.206 82 K C 1.964 178.554 176.600 -0.017 0.000 1.048 82 K CA 1.218 57.489 56.287 -0.028 0.000 0.933 82 K CB -0.313 32.053 32.500 -0.224 0.000 0.721 82 K HN 0.419 nan 8.250 nan 0.000 0.447 83 G N -0.058 108.709 108.800 -0.056 0.000 2.424 83 G HA2 -0.194 3.767 3.960 0.000 0.000 0.214 83 G HA3 -0.194 3.767 3.960 0.000 0.000 0.214 83 G C 1.463 176.298 174.900 -0.109 0.000 1.202 83 G CA 0.954 46.010 45.100 -0.074 0.000 0.793 83 G HN 0.177 nan 8.290 nan 0.000 0.534 84 T N 1.025 115.463 114.554 -0.193 0.000 2.737 84 T HA -0.118 4.232 4.350 0.000 0.000 0.269 84 T C 1.566 175.981 174.700 -0.475 0.000 1.040 84 T CA 1.115 62.981 62.100 -0.390 0.000 1.142 84 T CB -0.300 68.260 68.868 -0.514 0.000 0.861 84 T HN 0.224 nan 8.240 nan 0.000 0.456 85 F N 0.311 120.230 119.950 -0.051 0.000 2.660 85 F HA 0.511 5.038 4.527 0.000 0.000 0.302 85 F C 1.904 177.714 175.800 0.016 0.000 1.103 85 F CA -0.645 57.337 58.000 -0.030 0.000 1.340 85 F CB -0.420 38.544 39.000 -0.060 0.000 1.048 85 F HN 0.065 nan 8.300 nan 0.000 0.551 86 A N 0.149 123.043 122.820 0.123 0.000 1.972 86 A HA -0.202 4.119 4.320 0.000 0.000 0.219 86 A C 2.330 179.980 177.584 0.110 0.000 1.169 86 A CA 2.339 54.452 52.037 0.126 0.000 0.635 86 A CB -1.117 17.927 19.000 0.074 0.000 0.810 86 A HN 0.391 nan 8.150 nan 0.000 0.446 87 T N -2.932 111.668 114.554 0.076 0.000 3.054 87 T HA 0.208 4.558 4.350 0.000 0.000 0.259 87 T C 1.593 176.359 174.700 0.110 0.000 1.092 87 T CA 0.856 62.996 62.100 0.067 0.000 1.121 87 T CB -0.181 68.702 68.868 0.025 0.000 0.912 87 T HN 0.272 nan 8.240 nan 0.000 0.489 88 L N 0.747 122.075 121.223 0.176 0.000 2.416 88 L HA 0.216 4.556 4.340 0.000 0.000 0.216 88 L C 2.937 180.017 176.870 0.350 0.000 1.098 88 L CA 0.420 55.423 54.840 0.272 0.000 0.840 88 L CB -0.222 42.030 42.059 0.321 0.000 0.981 88 L HN 0.320 nan 8.230 nan 0.000 0.462 89 S N 0.124 115.984 115.700 0.268 0.000 2.357 89 S HA -0.229 4.241 4.470 0.000 0.000 0.221 89 S C 1.885 176.620 174.600 0.225 0.000 1.031 89 S CA 1.551 59.942 58.200 0.318 0.000 0.982 89 S CB 0.033 63.416 63.200 0.305 0.000 0.853 89 S HN 0.462 nan 8.310 nan 0.000 0.458 90 E N -0.143 120.135 120.200 0.130 0.000 2.150 90 E HA -0.128 4.222 4.350 0.000 0.000 0.193 90 E C 2.049 178.646 176.600 -0.005 0.000 0.985 90 E CA 1.033 57.456 56.400 0.038 0.000 0.814 90 E CB -0.181 29.542 29.700 0.039 0.000 0.752 90 E HN 0.489 nan 8.360 nan 0.000 0.466 91 L N 0.095 121.340 121.223 0.036 0.000 2.109 91 L HA -0.075 4.265 4.340 0.000 0.000 0.207 91 L C 1.767 178.581 176.870 -0.093 0.000 1.086 91 L CA 1.823 56.641 54.840 -0.036 0.000 0.760 91 L CB -0.279 41.762 42.059 -0.030 0.000 0.910 91 L HN 0.137 nan 8.230 nan 0.000 0.437 92 H N -2.234 116.841 119.070 0.010 0.000 2.395 92 H HA -0.120 4.436 4.556 0.000 0.000 0.299 92 H C 2.330 177.596 175.328 -0.104 0.000 1.070 92 H CA 1.730 57.820 56.048 0.071 0.000 1.356 92 H CB -0.328 29.653 29.762 0.365 0.000 1.401 92 H HN 0.558 nan 8.280 nan 0.000 0.524 93 C N 0.600 119.714 119.300 -0.310 0.000 2.675 93 C HA -0.098 4.362 4.460 0.000 0.000 0.285 93 C C 2.133 176.872 174.990 -0.418 0.000 1.282 93 C CA 1.344 59.946 59.018 -0.694 0.000 1.708 93 C CB -0.567 26.499 27.740 -1.123 0.000 2.134 93 C HN 0.546 nan 8.230 nan 0.000 0.494 94 D N 0.797 121.008 120.400 -0.316 0.000 2.078 94 D HA -0.102 4.538 4.640 0.000 0.000 0.193 94 D C 2.409 178.418 176.300 -0.486 0.000 0.990 94 D CA 1.329 55.169 54.000 -0.266 0.000 0.827 94 D CB -0.094 40.651 40.800 -0.091 0.000 0.975 94 D HN 0.425 nan 8.370 nan 0.000 0.451 95 K N 0.285 120.475 120.400 -0.351 0.000 1.991 95 K HA 0.033 4.353 4.320 0.000 0.000 0.207 95 K C 2.323 178.685 176.600 -0.398 0.000 1.045 95 K CA 0.766 56.869 56.287 -0.306 0.000 0.937 95 K CB -0.627 31.778 32.500 -0.159 0.000 0.720 95 K HN 0.235 nan 8.250 nan 0.000 0.438 96 L N -0.206 120.814 121.223 -0.337 0.000 2.209 96 L HA 0.040 4.380 4.340 0.000 0.000 0.207 96 L C -0.060 176.803 176.870 -0.012 0.000 1.094 96 L CA 0.244 54.991 54.840 -0.156 0.000 0.790 96 L CB -0.520 41.452 42.059 -0.144 0.000 0.932 96 L HN 0.345 nan 8.230 nan 0.000 0.447 97 H N -0.988 118.131 119.070 0.082 0.000 2.819 97 H HA -0.094 4.462 4.556 0.000 0.000 0.315 97 H C -0.468 175.023 175.328 0.272 0.000 1.242 97 H CA 0.078 56.206 56.048 0.132 0.000 1.157 97 H CB -2.085 27.739 29.762 0.105 0.000 1.451 97 H HN 0.060 nan 8.280 nan 0.000 0.430 98 V N 1.682 121.761 119.914 0.275 0.000 2.368 98 V HA 0.021 4.141 4.120 0.000 0.000 0.266 98 V C 1.057 177.249 176.094 0.163 0.000 1.045 98 V CA -0.508 61.864 62.300 0.120 0.000 0.899 98 V CB 1.568 33.372 31.823 -0.033 0.000 1.006 98 V HN 0.306 nan 8.190 nan 0.000 0.470 99 D N 8.951 129.453 120.400 0.170 0.000 2.520 99 D HA -0.001 4.639 4.640 0.000 0.000 0.243 99 D C -1.048 175.011 176.300 -0.402 0.000 1.160 99 D CA -1.304 52.706 54.000 0.017 0.000 0.877 99 D CB 1.669 42.529 40.800 0.100 0.000 1.150 99 D HN 0.287 nan 8.370 nan 0.000 0.494 100 P HA -0.172 nan 4.420 nan 0.000 0.223 100 P C 0.922 177.782 177.300 -0.733 0.000 1.144 100 P CA 0.741 63.230 63.100 -1.018 0.000 0.783 100 P CB 0.402 31.620 31.700 -0.804 0.000 0.771 101 E N 0.272 120.234 120.200 -0.397 0.000 2.409 101 E HA -0.112 4.239 4.350 0.000 0.000 0.198 101 E C 1.763 178.236 176.600 -0.212 0.000 1.024 101 E CA 0.684 56.955 56.400 -0.216 0.000 0.861 101 E CB -0.828 28.819 29.700 -0.088 0.000 0.788 101 E HN 0.120 nan 8.360 nan 0.000 0.521 102 N N -0.313 118.179 118.700 -0.347 0.000 2.216 102 N HA -0.109 4.631 4.740 0.000 0.000 0.183 102 N C 1.048 176.494 175.510 -0.107 0.000 1.017 102 N CA 0.865 53.782 53.050 -0.221 0.000 0.861 102 N CB -0.192 38.150 38.487 -0.242 0.000 0.986 102 N HN 0.250 nan 8.380 nan 0.000 0.428 103 F N 1.683 121.564 119.950 -0.115 0.000 2.234 103 F HA 0.032 4.559 4.527 0.000 0.000 0.299 103 F C 2.329 178.062 175.800 -0.112 0.000 1.087 103 F CA 0.514 58.435 58.000 -0.132 0.000 1.340 103 F CB -0.642 38.256 39.000 -0.170 0.000 1.031 103 F HN -0.028 nan 8.300 nan 0.000 0.500 104 R N -0.013 120.507 120.500 0.034 0.000 2.093 104 R HA 0.022 4.362 4.340 0.000 0.000 0.224 104 R C 2.233 178.495 176.300 -0.063 0.000 1.101 104 R CA 0.771 56.865 56.100 -0.009 0.000 0.979 104 R CB -0.551 29.731 30.300 -0.030 0.000 0.877 104 R HN 0.291 nan 8.270 nan 0.000 0.441 105 L N 0.671 121.811 121.223 -0.139 0.000 2.056 105 L HA -0.164 4.176 4.340 0.000 0.000 0.207 105 L C 2.430 179.198 176.870 -0.169 0.000 1.078 105 L CA 0.821 55.490 54.840 -0.286 0.000 0.749 105 L CB -0.428 41.331 42.059 -0.500 0.000 0.901 105 L HN 0.187 nan 8.230 nan 0.000 0.433 106 L N 0.315 121.486 121.223 -0.086 0.000 2.083 106 L HA -0.058 4.282 4.340 0.000 0.000 0.209 106 L C 2.311 179.144 176.870 -0.062 0.000 1.083 106 L CA 2.005 56.816 54.840 -0.048 0.000 0.752 106 L CB -0.924 41.131 42.059 -0.007 0.000 0.899 106 L HN 0.112 nan 8.230 nan 0.000 0.433 107 G N -0.889 107.885 108.800 -0.043 0.000 2.422 107 G HA2 -0.293 3.668 3.960 0.000 0.000 0.218 107 G HA3 -0.293 3.668 3.960 0.000 0.000 0.218 107 G C 1.372 176.264 174.900 -0.013 0.000 1.146 107 G CA 0.833 45.910 45.100 -0.039 0.000 0.769 107 G HN 0.453 nan 8.290 nan 0.000 0.547 108 N N 0.002 118.700 118.700 -0.004 0.000 2.270 108 N HA -0.043 4.697 4.740 0.000 0.000 0.181 108 N C 2.208 177.739 175.510 0.035 0.000 1.016 108 N CA 0.651 53.719 53.050 0.030 0.000 0.870 108 N CB -0.144 38.363 38.487 0.032 0.000 0.979 108 N HN 0.197 nan 8.380 nan 0.000 0.431 109 V N 0.573 120.499 119.914 0.020 0.000 2.488 109 V HA -0.068 4.052 4.120 0.000 0.000 0.246 109 V C 2.102 178.172 176.094 -0.041 0.000 1.046 109 V CA 0.730 63.040 62.300 0.016 0.000 1.053 109 V CB -0.386 31.458 31.823 0.035 0.000 0.679 109 V HN 0.211 nan 8.190 nan 0.000 0.458 110 L N 0.058 121.238 121.223 -0.072 0.000 2.141 110 L HA -0.057 4.283 4.340 0.000 0.000 0.209 110 L C 2.247 179.059 176.870 -0.097 0.000 1.094 110 L CA 1.748 56.516 54.840 -0.120 0.000 0.763 110 L CB -0.405 41.522 42.059 -0.220 0.000 0.908 110 L HN 0.141 nan 8.230 nan 0.000 0.437 111 V N -1.785 118.110 119.914 -0.031 0.000 2.548 111 V HA -0.265 3.855 4.120 0.000 0.000 0.249 111 V C 2.535 178.580 176.094 -0.082 0.000 1.055 111 V CA 1.562 63.882 62.300 0.032 0.000 1.065 111 V CB -0.575 31.357 31.823 0.181 0.000 0.681 111 V HN 0.570 nan 8.190 nan 0.000 0.462 112 C N -0.531 118.737 119.300 -0.053 0.000 2.457 112 C HA -0.061 4.399 4.460 0.000 0.000 0.278 112 C C 2.714 177.637 174.990 -0.112 0.000 1.309 112 C CA 0.648 59.622 59.018 -0.073 0.000 1.735 112 C CB -0.637 27.076 27.740 -0.044 0.000 1.992 112 C HN 0.442 nan 8.230 nan 0.000 0.493 113 V N 0.868 120.718 119.914 -0.107 0.000 2.626 113 V HA -0.160 3.960 4.120 0.000 0.000 0.252 113 V C 2.179 178.212 176.094 -0.101 0.000 1.067 113 V CA 1.529 63.788 62.300 -0.070 0.000 1.081 113 V CB -0.550 31.230 31.823 -0.073 0.000 0.686 113 V HN 0.570 nan 8.190 nan 0.000 0.468 114 L N -0.386 120.696 121.223 -0.235 0.000 2.418 114 L HA 0.048 4.388 4.340 0.000 0.000 0.218 114 L C 2.499 178.950 176.870 -0.699 0.000 1.125 114 L CA 0.999 55.652 54.840 -0.312 0.000 0.835 114 L CB -0.466 41.430 42.059 -0.272 0.000 0.953 114 L HN 0.371 nan 8.230 nan 0.000 0.454 115 A N -1.273 121.039 122.820 -0.848 0.000 1.911 115 A HA -0.177 4.143 4.320 0.000 0.000 0.212 115 A C 2.174 179.664 177.584 -0.158 0.000 1.189 115 A CA 0.632 52.297 52.037 -0.621 0.000 0.639 115 A CB -0.676 18.137 19.000 -0.312 0.000 0.839 115 A HN 0.388 nan 8.150 nan 0.000 0.449 116 H N -1.732 117.209 119.070 -0.216 0.000 2.421 116 H HA -0.192 4.364 4.556 0.000 0.000 0.298 116 H C 1.946 177.145 175.328 -0.215 0.000 1.087 116 H CA 1.985 57.936 56.048 -0.162 0.000 1.330 116 H CB 0.060 29.736 29.762 -0.143 0.000 1.388 116 H HN 0.752 nan 8.280 nan 0.000 0.526 117 H N -1.188 117.666 119.070 -0.360 0.000 2.384 117 H HA -0.017 4.539 4.556 0.000 0.000 0.300 117 H C 1.221 176.061 175.328 -0.814 0.000 1.057 117 H CA 1.324 56.989 56.048 -0.639 0.000 1.370 117 H CB 0.164 29.456 29.762 -0.784 0.000 1.417 117 H HN 0.179 nan 8.280 nan 0.000 0.527 118 F N -0.063 119.934 119.950 0.079 0.000 2.749 118 F HA 0.235 4.762 4.527 0.000 0.000 0.300 118 F C 1.928 177.781 175.800 0.088 0.000 1.103 118 F CA 0.501 58.576 58.000 0.125 0.000 1.342 118 F CB 0.018 39.159 39.000 0.234 0.000 1.098 118 F HN 0.397 nan 8.300 nan 0.000 0.586 119 G N 2.000 110.857 108.800 0.095 0.000 2.651 119 G HA2 -0.461 3.499 3.960 0.000 0.000 0.315 119 G HA3 -0.461 3.499 3.960 0.000 0.000 0.315 119 G C 1.440 176.451 174.900 0.184 0.000 1.258 119 G CA 0.863 46.014 45.100 0.085 0.000 1.002 119 G HN 0.441 nan 8.290 nan 0.000 0.551 120 K N 0.950 121.435 120.400 0.142 0.000 2.283 120 K HA 0.069 4.389 4.320 0.000 0.000 0.202 120 K C 1.947 178.656 176.600 0.182 0.000 1.048 120 K CA 1.791 58.165 56.287 0.144 0.000 0.948 120 K CB -0.140 32.416 32.500 0.092 0.000 0.742 120 K HN 0.638 nan 8.250 nan 0.000 0.458 121 E N 0.369 120.709 120.200 0.233 0.000 2.338 121 E HA -0.110 4.240 4.350 0.000 0.000 0.197 121 E C -0.213 176.563 176.600 0.293 0.000 1.007 121 E CA 0.463 57.008 56.400 0.242 0.000 0.849 121 E CB -0.049 29.833 29.700 0.304 0.000 0.774 121 E HN 0.265 nan 8.360 nan 0.000 0.506 122 F N 2.553 122.619 119.950 0.194 0.000 2.441 122 F HA 0.070 4.597 4.527 0.000 0.000 0.337 122 F C 0.587 176.466 175.800 0.133 0.000 1.182 122 F CA -0.598 57.517 58.000 0.192 0.000 1.279 122 F CB -0.050 39.111 39.000 0.269 0.000 1.614 122 F HN -0.218 nan 8.300 nan 0.000 0.574 123 T N 1.021 115.599 114.554 0.039 0.000 2.701 123 T HA 0.180 4.530 4.350 0.000 0.000 0.303 123 T C -1.587 173.075 174.700 -0.064 0.000 1.030 123 T CA -1.281 60.825 62.100 0.010 0.000 1.010 123 T CB 0.764 69.627 68.868 -0.008 0.000 1.007 123 T HN 0.148 nan 8.240 nan 0.000 0.532 124 P HA -0.001 nan 4.420 nan 0.000 0.216 124 P C -1.469 175.784 177.300 -0.078 0.000 1.153 124 P CA 1.210 64.297 63.100 -0.021 0.000 0.858 124 P CB -1.104 30.599 31.700 0.005 0.000 0.789 125 P HA -0.059 nan 4.420 nan 0.000 0.226 125 P C 1.182 178.369 177.300 -0.190 0.000 1.153 125 P CA 0.942 63.975 63.100 -0.112 0.000 0.777 125 P CB -0.225 31.422 31.700 -0.089 0.000 0.794 126 V N -0.729 119.013 119.914 -0.287 0.000 2.725 126 V HA -0.136 3.984 4.120 0.000 0.000 0.247 126 V C 2.552 178.315 176.094 -0.551 0.000 1.058 126 V CA 1.297 63.316 62.300 -0.468 0.000 1.080 126 V CB -0.971 30.506 31.823 -0.576 0.000 0.713 126 V HN 0.145 nan 8.190 nan 0.000 0.465 127 Q N 0.604 120.106 119.800 -0.497 0.000 2.079 127 Q HA -0.156 4.185 4.340 0.000 0.000 0.200 127 Q C 2.244 178.237 176.000 -0.012 0.000 0.974 127 Q CA 1.809 57.490 55.803 -0.204 0.000 0.840 127 Q CB -0.220 28.532 28.738 0.023 0.000 0.898 127 Q HN 0.591 nan 8.270 nan 0.000 0.430 128 A N 0.556 123.343 122.820 -0.054 0.000 1.972 128 A HA -0.076 4.244 4.320 0.000 0.000 0.219 128 A C 2.158 179.727 177.584 -0.025 0.000 1.169 128 A CA 1.560 53.587 52.037 -0.016 0.000 0.635 128 A CB -0.653 18.330 19.000 -0.028 0.000 0.810 128 A HN 0.543 nan 8.150 nan 0.000 0.446 129 A N -1.704 121.055 122.820 -0.101 0.000 1.898 129 A HA 0.062 4.382 4.320 0.000 0.000 0.214 129 A C 2.029 179.578 177.584 -0.058 0.000 1.183 129 A CA 1.203 53.159 52.037 -0.134 0.000 0.622 129 A CB -0.650 18.186 19.000 -0.274 0.000 0.824 129 A HN 0.479 nan 8.150 nan 0.000 0.444 130 Y N 0.654 120.959 120.300 0.007 0.000 2.352 130 Y HA -0.126 4.424 4.550 0.000 0.000 0.292 130 Y C 2.698 178.671 175.900 0.121 0.000 1.136 130 Y CA 1.110 59.271 58.100 0.102 0.000 1.227 130 Y CB -0.207 38.373 38.460 0.200 0.000 0.991 130 Y HN 0.354 nan 8.280 nan 0.000 0.545 131 Q N 0.292 120.237 119.800 0.243 0.000 2.049 131 Q HA -0.145 4.195 4.340 0.000 0.000 0.198 131 Q C 2.132 178.211 176.000 0.132 0.000 0.971 131 Q CA 1.123 57.029 55.803 0.173 0.000 0.833 131 Q CB -0.320 28.492 28.738 0.124 0.000 0.896 131 Q HN 0.445 nan 8.270 nan 0.000 0.434 132 K N 0.202 120.661 120.400 0.099 0.000 2.020 132 K HA -0.142 4.178 4.320 0.000 0.000 0.212 132 K C 2.241 178.888 176.600 0.079 0.000 1.050 132 K CA 1.616 57.945 56.287 0.070 0.000 0.929 132 K CB -0.317 32.210 32.500 0.045 0.000 0.714 132 K HN -0.013 nan 8.250 nan 0.000 0.443 133 V N 1.452 121.432 119.914 0.109 0.000 2.287 133 V HA -0.237 3.883 4.120 0.000 0.000 0.248 133 V C 2.385 178.560 176.094 0.136 0.000 1.053 133 V CA 2.081 64.448 62.300 0.112 0.000 1.027 133 V CB -0.569 31.361 31.823 0.179 0.000 0.646 133 V HN 0.295 nan 8.190 nan 0.000 0.447 134 V N -1.248 118.790 119.914 0.208 0.000 2.809 134 V HA -0.021 4.099 4.120 0.000 0.000 0.256 134 V C 2.338 178.495 176.094 0.105 0.000 1.080 134 V CA 1.687 64.109 62.300 0.203 0.000 1.102 134 V CB -1.096 30.828 31.823 0.168 0.000 0.705 134 V HN 0.379 nan 8.190 nan 0.000 0.475 135 A N 1.341 124.209 122.820 0.081 0.000 1.930 135 A HA 0.205 4.525 4.320 0.000 0.000 0.215 135 A C 2.344 179.942 177.584 0.022 0.000 1.176 135 A CA 1.441 53.507 52.037 0.048 0.000 0.632 135 A CB -1.275 17.754 19.000 0.048 0.000 0.819 135 A HN 0.633 nan 8.150 nan 0.000 0.445 136 G N -0.282 108.529 108.800 0.018 0.000 2.418 136 G HA2 -0.124 3.836 3.960 0.000 0.000 0.217 136 G HA3 -0.124 3.836 3.960 0.000 0.000 0.217 136 G C 1.453 176.316 174.900 -0.062 0.000 1.158 136 G CA 1.343 46.436 45.100 -0.013 0.000 0.771 136 G HN 0.318 nan 8.290 nan 0.000 0.545 137 V N 1.370 121.221 119.914 -0.104 0.000 2.515 137 V HA -0.045 4.075 4.120 0.000 0.000 0.250 137 V C 3.219 179.131 176.094 -0.304 0.000 1.058 137 V CA 1.767 63.882 62.300 -0.308 0.000 1.064 137 V CB -0.628 31.010 31.823 -0.309 0.000 0.675 137 V HN 0.468 nan 8.190 nan 0.000 0.461 138 A N 0.450 123.203 122.820 -0.112 0.000 1.929 138 A HA -0.148 4.173 4.320 0.000 0.000 0.216 138 A C 2.063 179.654 177.584 0.010 0.000 1.176 138 A CA 1.581 53.606 52.037 -0.019 0.000 0.628 138 A CB -0.482 18.552 19.000 0.056 0.000 0.816 138 A HN 0.582 nan 8.150 nan 0.000 0.444 139 N N 0.321 119.017 118.700 -0.007 0.000 2.354 139 N HA -0.010 4.730 4.740 0.000 0.000 0.179 139 N C 1.788 177.322 175.510 0.039 0.000 1.021 139 N CA 1.188 54.252 53.050 0.023 0.000 0.887 139 N CB -0.273 38.225 38.487 0.019 0.000 0.974 139 N HN 0.476 nan 8.380 nan 0.000 0.437 140 A N 0.947 123.754 122.820 -0.022 0.000 1.930 140 A HA 0.052 4.372 4.320 0.000 0.000 0.215 140 A C 2.210 179.822 177.584 0.047 0.000 1.176 140 A CA 0.653 52.701 52.037 0.019 0.000 0.632 140 A CB -0.460 18.560 19.000 0.032 0.000 0.819 140 A HN 0.141 nan 8.150 nan 0.000 0.445 141 L N -0.910 120.239 121.223 -0.123 0.000 2.395 141 L HA 0.016 4.356 4.340 0.000 0.000 0.218 141 L C 2.563 179.549 176.870 0.194 0.000 1.130 141 L CA 0.856 55.626 54.840 -0.117 0.000 0.826 141 L CB -0.119 41.496 42.059 -0.740 0.000 0.941 141 L HN 0.379 nan 8.230 nan 0.000 0.451 142 A N -1.938 120.969 122.820 0.144 0.000 2.238 142 A HA -0.091 4.230 4.320 0.000 0.000 0.210 142 A C 2.109 179.817 177.584 0.206 0.000 1.179 142 A CA 0.116 52.162 52.037 0.015 0.000 0.827 142 A CB -0.684 18.249 19.000 -0.112 0.000 0.856 142 A HN 0.423 nan 8.150 nan 0.000 0.488 143 H N 0.746 119.911 119.070 0.157 0.000 2.387 143 H HA -0.052 4.504 4.556 0.000 0.000 0.299 143 H C 0.572 176.021 175.328 0.203 0.000 1.090 143 H CA 1.448 57.586 56.048 0.149 0.000 1.332 143 H CB 0.238 30.060 29.762 0.099 0.000 1.386 143 H HN 0.192 nan 8.280 nan 0.000 0.516 144 K N 0.774 121.304 120.400 0.217 0.000 2.476 144 K HA -0.004 4.316 4.320 0.000 0.000 0.196 144 K C -0.490 176.240 176.600 0.216 0.000 1.025 144 K CA -0.135 56.218 56.287 0.111 0.000 1.138 144 K CB -0.546 32.030 32.500 0.127 0.000 0.860 144 K HN 0.245 nan 8.250 nan 0.000 0.515 145 Y N 2.587 122.959 120.300 0.119 0.000 2.402 145 Y HA 0.032 4.582 4.550 0.000 0.000 0.333 145 Y C 1.267 177.294 175.900 0.212 0.000 1.076 145 Y CA -0.343 57.866 58.100 0.181 0.000 1.299 145 Y CB 0.299 38.826 38.460 0.112 0.000 1.197 145 Y HN 0.201 nan 8.280 nan 0.000 0.517 146 H N 0.000 119.111 119.070 0.068 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.074 56.048 0.044 0.000 1.023 146 H CB 0.000 29.766 29.762 0.007 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496