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 1y83_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKGH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.561 32.600 -0.065 0.000 1.302 2 H N 1.569 120.610 119.070 -0.049 0.000 2.499 2 H HA 0.567 5.124 4.556 0.002 0.000 0.262 2 H C -1.490 173.810 175.328 -0.046 0.000 1.363 2 H CA -0.034 55.989 56.048 -0.041 0.000 1.072 2 H CB 0.103 29.846 29.762 -0.031 0.000 1.602 2 H HN 0.312 nan 8.280 nan 0.000 0.526 3 L N 1.568 122.634 121.223 -0.262 0.000 2.309 3 L HA 0.226 4.567 4.340 0.002 0.000 0.282 3 L C 0.591 177.284 176.870 -0.295 0.000 1.036 3 L CA -0.596 54.082 54.840 -0.269 0.000 0.806 3 L CB 1.932 43.884 42.059 -0.178 0.000 1.220 3 L HN 0.220 nan 8.230 nan 0.000 0.429 4 T N 4.041 118.427 114.554 -0.281 0.000 2.907 4 T HA 0.112 4.464 4.350 0.002 0.000 0.298 4 T C -1.616 173.005 174.700 -0.132 0.000 1.017 4 T CA -1.017 60.964 62.100 -0.199 0.000 1.118 4 T CB 1.405 70.174 68.868 -0.165 0.000 0.948 4 T HN 0.408 nan 8.240 nan 0.000 0.531 5 P HA -0.152 nan 4.420 nan 0.000 0.217 5 P C 1.100 178.359 177.300 -0.069 0.000 1.151 5 P CA 1.204 64.258 63.100 -0.075 0.000 0.849 5 P CB 0.237 31.904 31.700 -0.056 0.000 0.787 6 E N -0.512 119.648 120.200 -0.066 0.000 2.107 6 E HA -0.141 4.210 4.350 0.002 0.000 0.191 6 E C 1.961 178.522 176.600 -0.064 0.000 0.982 6 E CA 1.013 57.381 56.400 -0.054 0.000 0.809 6 E CB -0.680 28.992 29.700 -0.046 0.000 0.756 6 E HN 0.438 nan 8.360 nan 0.000 0.459 7 E N 0.666 120.813 120.200 -0.089 0.000 2.107 7 E HA -0.099 4.252 4.350 0.002 0.000 0.191 7 E C 1.816 178.346 176.600 -0.117 0.000 0.982 7 E CA 0.718 57.056 56.400 -0.103 0.000 0.809 7 E CB -0.001 29.622 29.700 -0.129 0.000 0.756 7 E HN 0.178 nan 8.360 nan 0.000 0.459 8 K N 0.813 121.143 120.400 -0.117 0.000 2.026 8 K HA -0.125 4.196 4.320 0.002 0.000 0.208 8 K C 2.518 179.067 176.600 -0.085 0.000 1.048 8 K CA 1.551 57.767 56.287 -0.118 0.000 0.929 8 K CB -0.288 32.147 32.500 -0.107 0.000 0.713 8 K HN 0.062 nan 8.250 nan 0.000 0.439 9 S N 1.117 116.782 115.700 -0.059 0.000 2.399 9 S HA -0.104 4.368 4.470 0.002 0.000 0.231 9 S C 2.269 176.864 174.600 -0.008 0.000 1.022 9 S CA 1.023 59.205 58.200 -0.029 0.000 0.983 9 S CB -0.152 63.034 63.200 -0.024 0.000 0.803 9 S HN 0.300 nan 8.310 nan 0.000 0.480 10 A N 1.271 124.082 122.820 -0.014 0.000 1.897 10 A HA 0.164 4.485 4.320 0.002 0.000 0.215 10 A C 2.407 180.041 177.584 0.084 0.000 1.181 10 A CA 1.375 53.426 52.037 0.025 0.000 0.620 10 A CB -1.056 17.951 19.000 0.012 0.000 0.821 10 A HN 0.451 nan 8.150 nan 0.000 0.443 11 V N -0.550 119.354 119.914 -0.016 0.000 2.233 11 V HA -0.256 3.865 4.120 0.002 0.000 0.247 11 V C 2.739 178.912 176.094 0.131 0.000 1.050 11 V CA 2.601 64.838 62.300 -0.104 0.000 1.010 11 V CB -1.304 30.266 31.823 -0.422 0.000 0.637 11 V HN 0.572 nan 8.190 nan 0.000 0.444 12 T N 0.029 114.612 114.554 0.047 0.000 2.665 12 T HA -0.254 4.097 4.350 0.002 0.000 0.268 12 T C 1.960 176.759 174.700 0.164 0.000 1.035 12 T CA 1.951 64.110 62.100 0.098 0.000 1.151 12 T CB -0.440 68.438 68.868 0.017 0.000 0.862 12 T HN 0.588 nan 8.240 nan 0.000 0.438 13 A N 1.132 124.021 122.820 0.115 0.000 1.930 13 A HA 0.032 4.353 4.320 0.002 0.000 0.217 13 A C 2.273 179.914 177.584 0.096 0.000 1.175 13 A CA 1.029 53.122 52.037 0.092 0.000 0.627 13 A CB -0.655 18.378 19.000 0.054 0.000 0.815 13 A HN 0.449 nan 8.150 nan 0.000 0.443 14 L N -1.313 119.985 121.223 0.124 0.000 2.072 14 L HA -0.095 4.246 4.340 0.002 0.000 0.205 14 L C 2.228 179.135 176.870 0.061 0.000 1.079 14 L CA 1.633 56.455 54.840 -0.032 0.000 0.752 14 L CB -1.009 41.033 42.059 -0.027 0.000 0.906 14 L HN 0.763 nan 8.230 nan 0.000 0.436 15 W N 1.168 122.528 121.300 0.100 0.000 2.325 15 W HA -0.227 4.434 4.660 0.002 0.000 0.299 15 W C 1.963 178.550 176.519 0.114 0.000 1.215 15 W CA 1.558 58.995 57.345 0.153 0.000 1.244 15 W CB -0.336 29.249 29.460 0.208 0.000 1.140 15 W HN 0.352 nan 8.180 nan 0.000 0.523 16 G N 0.536 109.442 108.800 0.176 0.000 2.475 16 G HA2 -0.301 3.661 3.960 0.002 0.000 0.220 16 G HA3 -0.301 3.661 3.960 0.002 0.000 0.220 16 G C 1.460 176.374 174.900 0.022 0.000 1.125 16 G CA 0.893 46.045 45.100 0.087 0.000 0.755 16 G HN 0.276 nan 8.290 nan 0.000 0.565 17 K N -0.284 120.139 120.400 0.039 0.000 2.404 17 K HA 0.226 4.547 4.320 0.002 0.000 0.194 17 K C -0.010 176.665 176.600 0.126 0.000 1.023 17 K CA -0.306 56.052 56.287 0.119 0.000 1.094 17 K CB 0.845 33.507 32.500 0.269 0.000 0.841 17 K HN 0.145 nan 8.250 nan 0.000 0.523 18 V N 2.529 122.386 119.914 -0.096 0.000 2.509 18 V HA 0.049 4.170 4.120 0.002 0.000 0.284 18 V C 0.142 176.063 176.094 -0.287 0.000 1.047 18 V CA -0.954 61.187 62.300 -0.265 0.000 0.952 18 V CB 1.245 32.592 31.823 -0.794 0.000 0.988 18 V HN 0.220 nan 8.190 nan 0.000 0.469 19 N N 4.190 122.757 118.700 -0.223 0.000 2.469 19 N HA 0.121 4.863 4.740 0.002 0.000 0.239 19 N C 0.715 176.110 175.510 -0.192 0.000 1.053 19 N CA -0.061 52.892 53.050 -0.162 0.000 0.937 19 N CB 1.614 40.036 38.487 -0.108 0.000 1.163 19 N HN 0.392 nan 8.380 nan 0.000 0.509 20 V N 3.099 122.912 119.914 -0.169 0.000 2.490 20 V HA -0.215 3.906 4.120 0.002 0.000 0.250 20 V C 1.313 177.372 176.094 -0.059 0.000 1.061 20 V CA 1.563 63.798 62.300 -0.108 0.000 1.064 20 V CB -0.412 31.413 31.823 0.003 0.000 0.670 20 V HN 0.547 nan 8.190 nan 0.000 0.461 21 D N 0.186 120.556 120.400 -0.049 0.000 2.092 21 D HA -0.162 4.480 4.640 0.002 0.000 0.193 21 D C 2.272 178.549 176.300 -0.037 0.000 0.994 21 D CA 1.566 55.548 54.000 -0.030 0.000 0.828 21 D CB -0.175 40.611 40.800 -0.024 0.000 0.963 21 D HN 0.524 nan 8.370 nan 0.000 0.450 22 E N -0.006 120.164 120.200 -0.051 0.000 2.046 22 E HA -0.073 4.278 4.350 0.002 0.000 0.190 22 E C 2.277 178.842 176.600 -0.059 0.000 0.982 22 E CA 0.539 56.919 56.400 -0.034 0.000 0.800 22 E CB 0.105 29.797 29.700 -0.013 0.000 0.756 22 E HN 0.079 nan 8.360 nan 0.000 0.449 23 V N 0.960 120.785 119.914 -0.148 0.000 2.427 23 V HA -0.166 3.956 4.120 0.002 0.000 0.248 23 V C 2.337 178.359 176.094 -0.120 0.000 1.051 23 V CA 1.896 64.060 62.300 -0.227 0.000 1.048 23 V CB -0.914 30.693 31.823 -0.359 0.000 0.666 23 V HN 0.374 nan 8.190 nan 0.000 0.456 24 G N 0.272 109.027 108.800 -0.075 0.000 2.421 24 G HA2 -0.142 3.819 3.960 0.002 0.000 0.216 24 G HA3 -0.142 3.819 3.960 0.002 0.000 0.216 24 G C 1.639 176.518 174.900 -0.035 0.000 1.171 24 G CA 0.935 46.009 45.100 -0.042 0.000 0.775 24 G HN 0.566 nan 8.290 nan 0.000 0.543 25 G N 0.151 108.935 108.800 -0.026 0.000 2.421 25 G HA2 -0.155 3.806 3.960 0.002 0.000 0.216 25 G HA3 -0.155 3.806 3.960 0.002 0.000 0.216 25 G C 1.573 176.467 174.900 -0.011 0.000 1.171 25 G CA 1.130 46.222 45.100 -0.013 0.000 0.775 25 G HN 0.497 nan 8.290 nan 0.000 0.543 26 E N 0.259 120.455 120.200 -0.007 0.000 2.072 26 E HA -0.039 4.312 4.350 0.002 0.000 0.191 26 E C 2.884 179.479 176.600 -0.007 0.000 0.985 26 E CA 0.786 57.193 56.400 0.011 0.000 0.801 26 E CB -0.144 29.598 29.700 0.070 0.000 0.750 26 E HN 0.345 nan 8.360 nan 0.000 0.452 27 A N 1.041 123.844 122.820 -0.028 0.000 1.858 27 A HA -0.188 4.133 4.320 0.002 0.000 0.216 27 A C 2.132 179.704 177.584 -0.020 0.000 1.190 27 A CA 1.246 53.262 52.037 -0.034 0.000 0.617 27 A CB -0.707 18.253 19.000 -0.066 0.000 0.827 27 A HN 0.326 nan 8.150 nan 0.000 0.443 28 L N -0.077 121.131 121.223 -0.024 0.000 2.046 28 L HA -0.005 4.336 4.340 0.002 0.000 0.208 28 L C 2.446 179.296 176.870 -0.033 0.000 1.077 28 L CA 2.150 56.975 54.840 -0.025 0.000 0.747 28 L CB -0.826 41.213 42.059 -0.032 0.000 0.896 28 L HN 0.334 nan 8.230 nan 0.000 0.432 29 G N -1.082 107.702 108.800 -0.027 0.000 2.421 29 G HA2 -0.254 3.708 3.960 0.002 0.000 0.216 29 G HA3 -0.254 3.708 3.960 0.002 0.000 0.216 29 G C 1.761 176.642 174.900 -0.031 0.000 1.171 29 G CA 0.702 45.785 45.100 -0.027 0.000 0.775 29 G HN 0.334 nan 8.290 nan 0.000 0.543 30 R N -0.637 119.846 120.500 -0.029 0.000 2.096 30 R HA -0.006 4.336 4.340 0.002 0.000 0.235 30 R C 2.490 178.767 176.300 -0.037 0.000 1.127 30 R CA 1.074 57.148 56.100 -0.043 0.000 0.968 30 R CB -0.482 29.795 30.300 -0.039 0.000 0.861 30 R HN 0.366 nan 8.270 nan 0.000 0.440 31 L N 1.023 122.252 121.223 0.010 0.000 1.989 31 L HA -0.192 4.149 4.340 0.002 0.000 0.211 31 L C 1.899 178.776 176.870 0.013 0.000 1.071 31 L CA 1.758 56.641 54.840 0.072 0.000 0.749 31 L CB -0.315 41.789 42.059 0.075 0.000 0.890 31 L HN 0.172 nan 8.230 nan 0.000 0.431 32 L N -1.724 119.491 121.223 -0.014 0.000 2.191 32 L HA -0.163 4.179 4.340 0.002 0.000 0.212 32 L C 2.239 179.070 176.870 -0.065 0.000 1.103 32 L CA 0.706 55.533 54.840 -0.021 0.000 0.769 32 L CB -0.559 41.493 42.059 -0.011 0.000 0.908 32 L HN 0.205 nan 8.230 nan 0.000 0.438 33 V N -1.260 118.600 119.914 -0.090 0.000 2.426 33 V HA -0.109 4.012 4.120 0.002 0.000 0.242 33 V C 2.296 178.268 176.094 -0.203 0.000 1.036 33 V CA 0.801 63.033 62.300 -0.113 0.000 1.044 33 V CB 0.433 32.203 31.823 -0.089 0.000 0.688 33 V HN 0.118 nan 8.190 nan 0.000 0.462 34 V N -1.182 118.540 119.914 -0.321 0.000 2.379 34 V HA -0.121 4.000 4.120 0.002 0.000 0.245 34 V C 0.852 176.394 176.094 -0.920 0.000 1.044 34 V CA 1.396 63.327 62.300 -0.616 0.000 1.036 34 V CB -0.559 30.805 31.823 -0.765 0.000 0.664 34 V HN 0.615 nan 8.190 nan 0.000 0.453 35 Y N 0.441 120.504 120.300 -0.395 0.000 2.836 35 Y HA 0.390 4.941 4.550 0.002 0.000 0.359 35 Y C -1.588 173.822 175.900 -0.817 0.000 1.060 35 Y CA -2.998 54.525 58.100 -0.961 0.000 1.161 35 Y CB 0.117 37.902 38.460 -1.126 0.000 1.225 35 Y HN 0.160 nan 8.280 nan 0.000 0.621 36 P HA -0.224 nan 4.420 nan 0.000 0.218 36 P C 1.137 178.452 177.300 0.024 0.000 1.146 36 P CA 1.775 64.831 63.100 -0.073 0.000 0.813 36 P CB -0.063 31.664 31.700 0.046 0.000 0.778 37 W N 0.910 122.262 121.300 0.087 0.000 2.468 37 W HA -0.076 4.585 4.660 0.002 0.000 0.262 37 W C 1.679 178.221 176.519 0.039 0.000 1.241 37 W CA 1.385 58.753 57.345 0.038 0.000 1.232 37 W CB -2.434 27.041 29.460 0.025 0.000 1.124 37 W HN -0.037 nan 8.180 nan 0.000 0.597 38 T N -1.479 113.005 114.554 -0.117 0.000 3.051 38 T HA -0.151 4.201 4.350 0.002 0.000 0.269 38 T C 1.490 176.323 174.700 0.221 0.000 1.127 38 T CA 1.366 63.527 62.100 0.102 0.000 1.107 38 T CB -0.513 68.398 68.868 0.072 0.000 0.898 38 T HN 0.472 nan 8.240 nan 0.000 0.517 39 Q N 1.064 120.940 119.800 0.126 0.000 2.437 39 Q HA -0.053 4.289 4.340 0.002 0.000 0.210 39 Q C 2.488 178.480 176.000 -0.014 0.000 0.972 39 Q CA 0.897 56.792 55.803 0.154 0.000 0.903 39 Q CB -0.320 28.471 28.738 0.088 0.000 0.967 39 Q HN 0.766 nan 8.270 nan 0.000 0.486 40 R N 0.019 120.412 120.500 -0.178 0.000 2.211 40 R HA -0.152 4.190 4.340 0.002 0.000 0.240 40 R C 0.915 176.870 176.300 -0.575 0.000 1.144 40 R CA 1.481 57.343 56.100 -0.397 0.000 0.992 40 R CB -0.405 29.554 30.300 -0.569 0.000 0.869 40 R HN 0.225 nan 8.270 nan 0.000 0.462 41 F N -0.394 119.286 119.950 -0.451 0.000 2.749 41 F HA 0.280 4.808 4.527 0.002 0.000 0.300 41 F C 0.342 175.511 175.800 -1.050 0.000 1.103 41 F CA -0.174 57.343 58.000 -0.805 0.000 1.342 41 F CB 0.450 38.782 39.000 -1.114 0.000 1.098 41 F HN -0.134 nan 8.300 nan 0.000 0.586 42 F N -0.093 119.723 119.950 -0.223 0.000 2.679 42 F HA 0.295 4.824 4.527 0.002 0.000 0.354 42 F C 1.185 176.807 175.800 -0.296 0.000 1.423 42 F CA -0.488 57.154 58.000 -0.597 0.000 1.141 42 F CB 0.095 38.560 39.000 -0.892 0.000 1.168 42 F HN -0.157 nan 8.300 nan 0.000 0.530 43 E N 0.165 120.346 120.200 -0.032 0.000 2.107 43 E HA -0.121 4.231 4.350 0.002 0.000 0.191 43 E C 2.189 178.861 176.600 0.121 0.000 0.982 43 E CA 1.319 57.741 56.400 0.036 0.000 0.809 43 E CB -0.127 29.573 29.700 0.001 0.000 0.756 43 E HN 0.442 nan 8.360 nan 0.000 0.459 44 S N -0.118 115.687 115.700 0.176 0.000 2.555 44 S HA 0.012 4.484 4.470 0.002 0.000 0.230 44 S C 1.801 176.649 174.600 0.413 0.000 0.978 44 S CA 0.197 58.551 58.200 0.257 0.000 0.934 44 S CB -0.683 62.660 63.200 0.239 0.000 0.766 44 S HN 0.196 nan 8.310 nan 0.000 0.533 45 F N 2.129 122.134 119.950 0.092 0.000 2.456 45 F HA 0.290 4.819 4.527 0.002 0.000 0.298 45 F C 2.049 177.877 175.800 0.046 0.000 1.104 45 F CA 0.155 58.197 58.000 0.069 0.000 1.435 45 F CB -0.039 39.007 39.000 0.077 0.000 1.078 45 F HN 0.599 nan 8.300 nan 0.000 0.546 46 G N 0.367 109.311 108.800 0.240 0.000 2.395 46 G HA2 -0.239 3.722 3.960 0.002 0.000 0.201 46 G HA3 -0.239 3.722 3.960 0.002 0.000 0.201 46 G C -1.403 173.563 174.900 0.110 0.000 1.206 46 G CA -0.374 44.807 45.100 0.135 0.000 1.210 46 G HN 0.115 nan 8.290 nan 0.000 0.557 47 D N 1.292 121.740 120.400 0.081 0.000 2.336 47 D HA 0.526 5.167 4.640 0.002 0.000 0.249 47 D C 0.970 177.307 176.300 0.062 0.000 1.213 47 D CA 0.001 54.036 54.000 0.059 0.000 0.870 47 D CB 0.136 40.960 40.800 0.041 0.000 1.076 47 D HN 0.474 nan 8.370 nan 0.000 0.483 48 L N 2.983 124.241 121.223 0.058 0.000 3.288 48 L HA 0.193 4.535 4.340 0.002 0.000 0.293 48 L C 1.478 178.368 176.870 0.033 0.000 1.294 48 L CA -0.258 54.612 54.840 0.050 0.000 1.006 48 L CB 0.423 42.522 42.059 0.067 0.000 1.407 48 L HN 0.234 nan 8.230 nan 0.000 0.592 49 S N -0.277 115.440 115.700 0.028 0.000 2.453 49 S HA -0.026 4.446 4.470 0.002 0.000 0.231 49 S C 1.011 175.618 174.600 0.012 0.000 1.005 49 S CA 1.254 59.466 58.200 0.020 0.000 0.949 49 S CB -0.136 63.076 63.200 0.019 0.000 0.774 49 S HN 0.678 nan 8.310 nan 0.000 0.510 50 T N -2.607 111.952 114.554 0.009 0.000 2.883 50 T HA 0.434 4.785 4.350 0.002 0.000 0.301 50 T C -2.836 171.861 174.700 -0.004 0.000 1.158 50 T CA -1.860 60.240 62.100 0.000 0.000 1.007 50 T CB 1.744 70.612 68.868 0.000 0.000 1.186 50 T HN -0.314 nan 8.240 nan 0.000 0.499 51 P HA -0.148 nan 4.420 nan 0.000 0.215 51 P C 1.165 178.456 177.300 -0.015 0.000 1.163 51 P CA 1.467 64.554 63.100 -0.022 0.000 0.894 51 P CB -0.047 31.635 31.700 -0.031 0.000 0.791 52 D N -0.208 120.185 120.400 -0.012 0.000 2.116 52 D HA -0.188 4.454 4.640 0.002 0.000 0.193 52 D C 1.938 178.237 176.300 -0.001 0.000 0.998 52 D CA 1.795 55.790 54.000 -0.008 0.000 0.836 52 D CB -0.875 39.920 40.800 -0.007 0.000 0.951 52 D HN 0.142 nan 8.370 nan 0.000 0.449 53 A N 0.891 123.714 122.820 0.004 0.000 2.019 53 A HA -0.074 4.247 4.320 0.002 0.000 0.219 53 A C 2.569 180.165 177.584 0.019 0.000 1.164 53 A CA 0.979 53.023 52.037 0.013 0.000 0.644 53 A CB -0.485 18.526 19.000 0.017 0.000 0.805 53 A HN 0.161 nan 8.150 nan 0.000 0.449 54 V N -0.320 119.602 119.914 0.013 0.000 2.331 54 V HA -0.178 3.944 4.120 0.002 0.000 0.242 54 V C 2.563 178.664 176.094 0.011 0.000 1.034 54 V CA 1.674 63.984 62.300 0.017 0.000 1.027 54 V CB -0.563 31.263 31.823 0.005 0.000 0.667 54 V HN 0.474 nan 8.190 nan 0.000 0.457 55 M N 0.709 120.309 119.600 -0.001 0.000 2.213 55 M HA -0.050 4.432 4.480 0.002 0.000 0.263 55 M C 2.135 178.435 176.300 -0.001 0.000 1.062 55 M CA 1.931 57.229 55.300 -0.004 0.000 1.105 55 M CB -1.688 30.905 32.600 -0.011 0.000 1.385 55 M HN 0.437 nan 8.290 nan 0.000 0.417 56 G N -0.094 108.706 108.800 0.001 0.000 2.603 56 G HA2 -0.101 3.861 3.960 0.002 0.000 0.214 56 G HA3 -0.101 3.861 3.960 0.002 0.000 0.214 56 G C 0.765 175.666 174.900 0.002 0.000 1.140 56 G CA -0.224 44.876 45.100 -0.000 0.000 0.800 56 G HN 0.420 nan 8.290 nan 0.000 0.533 57 N N 1.749 120.456 118.700 0.012 0.000 2.429 57 N HA 0.048 4.789 4.740 0.002 0.000 0.271 57 N C -1.014 174.492 175.510 -0.006 0.000 1.272 57 N CA -1.358 51.701 53.050 0.015 0.000 0.921 57 N CB 1.854 40.372 38.487 0.051 0.000 1.128 57 N HN 0.030 nan 8.380 nan 0.000 0.481 58 P HA -0.150 nan 4.420 nan 0.000 0.218 58 P C 0.859 178.100 177.300 -0.098 0.000 1.148 58 P CA 1.272 64.342 63.100 -0.050 0.000 0.822 58 P CB 0.458 32.129 31.700 -0.050 0.000 0.784 59 K N -0.337 119.960 120.400 -0.171 0.000 2.097 59 K HA -0.038 4.283 4.320 0.002 0.000 0.205 59 K C 2.112 178.518 176.600 -0.325 0.000 1.050 59 K CA 0.877 56.906 56.287 -0.430 0.000 0.938 59 K CB -0.449 31.559 32.500 -0.820 0.000 0.718 59 K HN -0.009 nan 8.250 nan 0.000 0.442 60 V N 1.661 121.557 119.914 -0.030 0.000 2.307 60 V HA -0.255 3.867 4.120 0.002 0.000 0.245 60 V C 1.889 178.017 176.094 0.056 0.000 1.045 60 V CA 1.757 64.132 62.300 0.125 0.000 1.024 60 V CB -0.279 31.604 31.823 0.100 0.000 0.651 60 V HN 0.290 nan 8.190 nan 0.000 0.449 61 K N 0.577 120.982 120.400 0.009 0.000 2.097 61 K HA -0.081 4.240 4.320 0.002 0.000 0.206 61 K C 2.208 178.810 176.600 0.004 0.000 1.049 61 K CA 1.514 57.802 56.287 0.001 0.000 0.933 61 K CB -0.451 32.043 32.500 -0.009 0.000 0.717 61 K HN 0.468 nan 8.250 nan 0.000 0.442 62 A N 0.567 123.382 122.820 -0.008 0.000 1.968 62 A HA -0.167 4.155 4.320 0.002 0.000 0.217 62 A C 1.953 179.572 177.584 0.059 0.000 1.169 62 A CA 1.516 53.554 52.037 0.002 0.000 0.638 62 A CB -0.580 18.399 19.000 -0.034 0.000 0.812 62 A HN 0.355 nan 8.150 nan 0.000 0.446 63 H N -0.276 118.792 119.070 -0.003 0.000 2.428 63 H HA 0.056 4.614 4.556 0.002 0.000 0.296 63 H C 2.121 177.495 175.328 0.076 0.000 1.062 63 H CA 1.462 57.563 56.048 0.088 0.000 1.350 63 H CB -0.477 29.429 29.762 0.239 0.000 1.403 63 H HN 0.324 nan 8.280 nan 0.000 0.533 64 G N 0.650 109.457 108.800 0.013 0.000 2.440 64 G HA2 -0.283 3.678 3.960 0.002 0.000 0.218 64 G HA3 -0.283 3.678 3.960 0.002 0.000 0.218 64 G C 1.751 176.625 174.900 -0.043 0.000 1.154 64 G CA 0.670 45.745 45.100 -0.040 0.000 0.767 64 G HN 0.336 nan 8.290 nan 0.000 0.552 65 K N 0.391 120.781 120.400 -0.017 0.000 2.097 65 K HA -0.031 4.290 4.320 0.002 0.000 0.205 65 K C 2.441 179.050 176.600 0.016 0.000 1.050 65 K CA 1.240 57.530 56.287 0.005 0.000 0.938 65 K CB -0.141 32.365 32.500 0.010 0.000 0.718 65 K HN 0.303 nan 8.250 nan 0.000 0.442 66 K N 0.363 120.755 120.400 -0.012 0.000 2.025 66 K HA -0.087 4.235 4.320 0.002 0.000 0.207 66 K C 1.996 178.593 176.600 -0.004 0.000 1.049 66 K CA 1.022 57.309 56.287 0.000 0.000 0.933 66 K CB 0.044 32.546 32.500 0.002 0.000 0.714 66 K HN -0.102 nan 8.250 nan 0.000 0.438 67 V N 1.514 121.362 119.914 -0.110 0.000 2.261 67 V HA -0.256 3.866 4.120 0.002 0.000 0.246 67 V C 2.288 178.430 176.094 0.079 0.000 1.047 67 V CA 1.453 63.725 62.300 -0.047 0.000 1.015 67 V CB -0.347 31.380 31.823 -0.159 0.000 0.642 67 V HN 0.419 nan 8.190 nan 0.000 0.446 68 L N 0.273 121.542 121.223 0.077 0.000 2.275 68 L HA -0.075 4.266 4.340 0.002 0.000 0.215 68 L C 2.434 179.492 176.870 0.315 0.000 1.119 68 L CA 1.892 56.848 54.840 0.192 0.000 0.790 68 L CB -1.502 40.628 42.059 0.119 0.000 0.919 68 L HN 0.487 nan 8.230 nan 0.000 0.443 69 G N -0.359 108.564 108.800 0.205 0.000 2.453 69 G HA2 -0.286 3.675 3.960 0.002 0.000 0.215 69 G HA3 -0.286 3.675 3.960 0.002 0.000 0.215 69 G C 1.741 176.777 174.900 0.226 0.000 1.201 69 G CA 0.932 46.151 45.100 0.198 0.000 0.784 69 G HN 0.476 nan 8.290 nan 0.000 0.545 70 A N 0.261 123.205 122.820 0.207 0.000 1.917 70 A HA -0.034 4.288 4.320 0.002 0.000 0.219 70 A C 2.222 180.006 177.584 0.334 0.000 1.182 70 A CA 1.828 54.005 52.037 0.233 0.000 0.633 70 A CB -0.616 18.531 19.000 0.245 0.000 0.819 70 A HN 0.469 nan 8.150 nan 0.000 0.448 71 F N 0.548 120.603 119.950 0.176 0.000 2.075 71 F HA -0.151 4.377 4.527 0.002 0.000 0.297 71 F C 2.715 178.567 175.800 0.087 0.000 1.113 71 F CA 1.922 60.002 58.000 0.133 0.000 1.218 71 F CB -0.466 38.562 39.000 0.047 0.000 0.984 71 F HN 0.222 nan 8.300 nan 0.000 0.472 72 S N 0.149 116.102 115.700 0.423 0.000 2.374 72 S HA -0.248 4.223 4.470 0.002 0.000 0.227 72 S C 1.694 176.357 174.600 0.105 0.000 1.037 72 S CA 2.003 60.412 58.200 0.349 0.000 1.024 72 S CB -0.632 62.953 63.200 0.641 0.000 0.861 72 S HN 0.523 nan 8.310 nan 0.000 0.456 73 D N 0.329 120.792 120.400 0.105 0.000 2.219 73 D HA 0.016 4.657 4.640 0.002 0.000 0.205 73 D C 1.996 178.291 176.300 -0.009 0.000 0.970 73 D CA 1.082 55.112 54.000 0.050 0.000 0.851 73 D CB -0.919 39.895 40.800 0.023 0.000 0.943 73 D HN 0.532 nan 8.370 nan 0.000 0.488 74 G N 0.523 109.254 108.800 -0.114 0.000 2.484 74 G HA2 -0.126 3.835 3.960 0.002 0.000 0.218 74 G HA3 -0.126 3.835 3.960 0.002 0.000 0.218 74 G C 1.537 176.338 174.900 -0.166 0.000 1.130 74 G CA -0.025 44.960 45.100 -0.191 0.000 0.784 74 G HN 0.267 nan 8.290 nan 0.000 0.543 75 L N 0.358 121.418 121.223 -0.273 0.000 2.551 75 L HA 0.118 4.459 4.340 0.002 0.000 0.228 75 L C 2.669 179.430 176.870 -0.181 0.000 1.153 75 L CA 0.563 55.207 54.840 -0.327 0.000 0.851 75 L CB -0.026 41.723 42.059 -0.516 0.000 0.959 75 L HN 0.310 nan 8.230 nan 0.000 0.451 76 A N -1.639 121.126 122.820 -0.091 0.000 2.348 76 A HA 0.088 4.410 4.320 0.002 0.000 0.224 76 A C 0.379 177.668 177.584 -0.491 0.000 1.227 76 A CA 0.017 51.923 52.037 -0.219 0.000 0.885 76 A CB -0.302 18.576 19.000 -0.203 0.000 0.933 76 A HN 0.470 nan 8.150 nan 0.000 0.506 77 H N -1.606 117.362 119.070 -0.169 0.000 2.767 77 H HA 0.273 4.831 4.556 0.002 0.000 0.235 77 H C 0.616 175.851 175.328 -0.156 0.000 1.256 77 H CA -0.563 55.388 56.048 -0.162 0.000 0.957 77 H CB 0.069 29.712 29.762 -0.199 0.000 2.117 77 H HN 0.170 nan 8.280 nan 0.000 0.602 78 L N 0.524 121.697 121.223 -0.083 0.000 2.349 78 L HA -0.102 4.239 4.340 0.002 0.000 0.220 78 L C 0.847 177.669 176.870 -0.079 0.000 1.130 78 L CA 1.645 56.421 54.840 -0.106 0.000 0.791 78 L CB 0.078 42.048 42.059 -0.148 0.000 0.918 78 L HN 0.402 nan 8.230 nan 0.000 0.444 79 D N -1.485 118.876 120.400 -0.064 0.000 2.424 79 D HA 0.112 4.754 4.640 0.002 0.000 0.220 79 D C 0.051 176.327 176.300 -0.039 0.000 1.150 79 D CA 0.189 54.158 54.000 -0.052 0.000 0.831 79 D CB 0.198 40.965 40.800 -0.056 0.000 0.981 79 D HN 0.211 nan 8.370 nan 0.000 0.500 80 N N 0.583 119.264 118.700 -0.033 0.000 2.926 80 N HA 0.045 4.787 4.740 0.002 0.000 0.201 80 N C 0.517 175.998 175.510 -0.048 0.000 1.419 80 N CA -0.022 53.006 53.050 -0.037 0.000 0.838 80 N CB -0.160 38.309 38.487 -0.029 0.000 1.534 80 N HN -0.142 nan 8.380 nan 0.000 0.569 81 L N 0.098 121.305 121.223 -0.028 0.000 2.109 81 L HA 0.019 4.361 4.340 0.002 0.000 0.207 81 L C 2.079 178.988 176.870 0.066 0.000 1.086 81 L CA 0.789 55.653 54.840 0.039 0.000 0.760 81 L CB -0.126 41.984 42.059 0.086 0.000 0.910 81 L HN 0.265 nan 8.230 nan 0.000 0.437 82 K N 0.597 120.989 120.400 -0.013 0.000 2.001 82 K HA -0.153 4.168 4.320 0.002 0.000 0.214 82 K C 2.021 178.614 176.600 -0.012 0.000 1.050 82 K CA 1.752 58.008 56.287 -0.052 0.000 0.934 82 K CB -0.848 31.523 32.500 -0.215 0.000 0.718 82 K HN 0.290 nan 8.250 nan 0.000 0.443 83 G N -1.070 107.697 108.800 -0.055 0.000 2.422 83 G HA2 -0.218 3.744 3.960 0.002 0.000 0.218 83 G HA3 -0.218 3.744 3.960 0.002 0.000 0.218 83 G C 1.443 176.255 174.900 -0.148 0.000 1.146 83 G CA 1.431 46.492 45.100 -0.065 0.000 0.769 83 G HN 0.348 nan 8.290 nan 0.000 0.547 84 T N 0.681 115.076 114.554 -0.265 0.000 2.788 84 T HA -0.037 4.315 4.350 0.002 0.000 0.268 84 T C 1.627 175.949 174.700 -0.629 0.000 1.044 84 T CA 0.793 62.550 62.100 -0.571 0.000 1.139 84 T CB -0.269 68.081 68.868 -0.864 0.000 0.867 84 T HN 0.309 nan 8.240 nan 0.000 0.454 85 F N 0.583 120.465 119.950 -0.113 0.000 2.641 85 F HA 0.497 5.026 4.527 0.003 0.000 0.302 85 F C 2.094 177.875 175.800 -0.033 0.000 1.098 85 F CA -0.527 57.419 58.000 -0.090 0.000 1.318 85 F CB -0.243 38.678 39.000 -0.132 0.000 1.035 85 F HN 0.083 nan 8.300 nan 0.000 0.551 86 A N 0.407 123.287 122.820 0.100 0.000 1.859 86 A HA -0.218 4.103 4.320 0.002 0.000 0.217 86 A C 2.290 179.932 177.584 0.096 0.000 1.198 86 A CA 2.642 54.746 52.037 0.111 0.000 0.629 86 A CB -1.188 17.856 19.000 0.075 0.000 0.830 86 A HN 0.312 nan 8.150 nan 0.000 0.446 87 T N -0.190 114.401 114.554 0.063 0.000 2.788 87 T HA -0.094 4.258 4.350 0.002 0.000 0.268 87 T C 1.742 176.504 174.700 0.104 0.000 1.044 87 T CA 1.393 63.531 62.100 0.062 0.000 1.139 87 T CB -0.274 68.612 68.868 0.031 0.000 0.867 87 T HN 0.186 nan 8.240 nan 0.000 0.454 88 L N 1.098 122.410 121.223 0.148 0.000 2.156 88 L HA 0.099 4.440 4.340 0.002 0.000 0.208 88 L C 2.662 179.696 176.870 0.273 0.000 1.095 88 L CA 1.232 56.214 54.840 0.237 0.000 0.770 88 L CB -1.051 41.181 42.059 0.289 0.000 0.914 88 L HN 0.203 nan 8.230 nan 0.000 0.439 89 S N -0.821 114.984 115.700 0.175 0.000 2.356 89 S HA -0.179 4.292 4.470 0.002 0.000 0.223 89 S C 1.838 176.538 174.600 0.168 0.000 1.032 89 S CA 1.380 59.667 58.200 0.145 0.000 1.005 89 S CB -0.104 63.173 63.200 0.128 0.000 0.867 89 S HN 0.567 nan 8.310 nan 0.000 0.449 90 E N 0.499 120.779 120.200 0.135 0.000 2.077 90 E HA -0.148 4.203 4.350 0.002 0.000 0.193 90 E C 2.154 178.812 176.600 0.097 0.000 0.989 90 E CA 1.238 57.709 56.400 0.117 0.000 0.800 90 E CB -0.366 29.382 29.700 0.080 0.000 0.746 90 E HN 0.452 nan 8.360 nan 0.000 0.452 91 L N 0.869 122.144 121.223 0.086 0.000 2.012 91 L HA -0.204 4.138 4.340 0.002 0.000 0.210 91 L C 2.107 178.942 176.870 -0.058 0.000 1.073 91 L CA 1.998 56.840 54.840 0.004 0.000 0.748 91 L CB -0.419 41.636 42.059 -0.006 0.000 0.891 91 L HN 0.065 nan 8.230 nan 0.000 0.431 92 H N -2.046 117.049 119.070 0.041 0.000 2.387 92 H HA -0.185 4.372 4.556 0.002 0.000 0.299 92 H C 2.336 177.664 175.328 -0.000 0.000 1.090 92 H CA 1.906 57.992 56.048 0.063 0.000 1.332 92 H CB -0.400 29.500 29.762 0.230 0.000 1.386 92 H HN 0.570 nan 8.280 nan 0.000 0.516 93 C N 0.258 119.625 119.300 0.111 0.000 2.675 93 C HA -0.083 4.378 4.460 0.002 0.000 0.285 93 C C 2.263 177.194 174.990 -0.098 0.000 1.282 93 C CA 0.957 59.996 59.018 0.035 0.000 1.708 93 C CB -0.464 27.310 27.740 0.057 0.000 2.134 93 C HN 0.569 nan 8.230 nan 0.000 0.494 94 D N 0.149 120.519 120.400 -0.051 0.000 2.224 94 D HA -0.059 4.583 4.640 0.002 0.000 0.205 94 D C 2.046 178.199 176.300 -0.245 0.000 0.965 94 D CA 1.249 55.214 54.000 -0.058 0.000 0.852 94 D CB -0.172 40.682 40.800 0.090 0.000 0.947 94 D HN 0.555 nan 8.370 nan 0.000 0.494 95 K N -0.530 119.702 120.400 -0.281 0.000 2.286 95 K HA 0.259 4.580 4.320 0.002 0.000 0.203 95 K C 2.040 178.400 176.600 -0.399 0.000 1.078 95 K CA 0.062 56.186 56.287 -0.272 0.000 0.957 95 K CB 0.372 32.797 32.500 -0.125 0.000 1.018 95 K HN -0.037 nan 8.250 nan 0.000 0.484 96 L N 0.223 121.233 121.223 -0.355 0.000 2.375 96 L HA 0.103 4.444 4.340 0.002 0.000 0.215 96 L C -0.256 176.530 176.870 -0.140 0.000 1.108 96 L CA 0.114 54.812 54.840 -0.236 0.000 0.830 96 L CB -0.412 41.501 42.059 -0.244 0.000 0.959 96 L HN 0.390 nan 8.230 nan 0.000 0.457 97 H N -0.570 118.521 119.070 0.036 0.000 2.756 97 H HA -0.100 4.457 4.556 0.002 0.000 0.315 97 H C -0.417 174.977 175.328 0.110 0.000 1.210 97 H CA 0.157 56.245 56.048 0.067 0.000 1.150 97 H CB -2.067 27.742 29.762 0.078 0.000 1.463 97 H HN 0.059 nan 8.280 nan 0.000 0.427 98 V N 1.536 121.464 119.914 0.023 0.000 2.364 98 V HA 0.062 4.183 4.120 0.002 0.000 0.272 98 V C 0.938 176.927 176.094 -0.174 0.000 1.036 98 V CA -0.639 61.523 62.300 -0.230 0.000 0.880 98 V CB 1.786 33.364 31.823 -0.409 0.000 0.991 98 V HN 0.318 nan 8.190 nan 0.000 0.460 99 D N 7.504 127.862 120.400 -0.070 0.000 2.458 99 D HA 0.112 4.753 4.640 0.002 0.000 0.243 99 D C -1.537 174.549 176.300 -0.358 0.000 1.146 99 D CA -1.738 52.201 54.000 -0.101 0.000 0.877 99 D CB 1.788 42.602 40.800 0.024 0.000 1.176 99 D HN 0.219 nan 8.370 nan 0.000 0.461 100 P HA -0.142 nan 4.420 nan 0.000 0.223 100 P C 0.876 178.000 177.300 -0.293 0.000 1.144 100 P CA 0.813 63.683 63.100 -0.383 0.000 0.783 100 P CB 0.256 31.973 31.700 0.027 0.000 0.771 101 E N 0.269 120.362 120.200 -0.178 0.000 2.204 101 E HA -0.187 4.164 4.350 0.002 0.000 0.195 101 E C 1.532 178.056 176.600 -0.126 0.000 0.990 101 E CA 1.421 57.769 56.400 -0.087 0.000 0.821 101 E CB -1.068 28.620 29.700 -0.019 0.000 0.750 101 E HN 0.267 nan 8.360 nan 0.000 0.477 102 N N -1.035 117.517 118.700 -0.248 0.000 2.223 102 N HA -0.136 4.606 4.740 0.002 0.000 0.185 102 N C 1.111 176.531 175.510 -0.150 0.000 1.016 102 N CA 1.235 54.148 53.050 -0.228 0.000 0.863 102 N CB -0.185 38.092 38.487 -0.351 0.000 0.983 102 N HN 0.146 nan 8.380 nan 0.000 0.429 103 F N 1.066 120.976 119.950 -0.066 0.000 2.171 103 F HA -0.024 4.505 4.527 0.002 0.000 0.300 103 F C 2.179 177.941 175.800 -0.062 0.000 1.090 103 F CA 0.849 58.796 58.000 -0.088 0.000 1.293 103 F CB -0.587 38.339 39.000 -0.124 0.000 1.013 103 F HN -0.043 nan 8.300 nan 0.000 0.486 104 R N 0.115 120.673 120.500 0.098 0.000 2.075 104 R HA -0.063 4.278 4.340 0.002 0.000 0.232 104 R C 2.254 178.547 176.300 -0.012 0.000 1.126 104 R CA 1.069 57.195 56.100 0.044 0.000 0.963 104 R CB -0.664 29.652 30.300 0.027 0.000 0.858 104 R HN 0.282 nan 8.270 nan 0.000 0.435 105 L N 0.465 121.635 121.223 -0.087 0.000 2.017 105 L HA -0.203 4.138 4.340 0.002 0.000 0.208 105 L C 2.433 179.256 176.870 -0.078 0.000 1.073 105 L CA 0.932 55.644 54.840 -0.214 0.000 0.745 105 L CB -0.515 41.300 42.059 -0.406 0.000 0.894 105 L HN 0.197 nan 8.230 nan 0.000 0.432 106 L N 0.331 121.544 121.223 -0.017 0.000 2.017 106 L HA -0.088 4.253 4.340 0.002 0.000 0.208 106 L C 2.392 179.269 176.870 0.012 0.000 1.073 106 L CA 2.133 56.985 54.840 0.020 0.000 0.745 106 L CB -1.085 41.005 42.059 0.052 0.000 0.894 106 L HN 0.152 nan 8.230 nan 0.000 0.432 107 G N -0.497 108.322 108.800 0.030 0.000 2.513 107 G HA2 -0.371 3.590 3.960 0.002 0.000 0.219 107 G HA3 -0.371 3.590 3.960 0.002 0.000 0.219 107 G C 1.458 176.394 174.900 0.060 0.000 1.160 107 G CA 1.072 46.200 45.100 0.047 0.000 0.767 107 G HN 0.480 nan 8.290 nan 0.000 0.571 108 N N 0.172 118.908 118.700 0.060 0.000 2.188 108 N HA -0.073 4.668 4.740 0.002 0.000 0.184 108 N C 2.349 177.909 175.510 0.083 0.000 1.018 108 N CA 1.003 54.103 53.050 0.084 0.000 0.858 108 N CB -0.479 38.056 38.487 0.081 0.000 0.989 108 N HN 0.210 nan 8.380 nan 0.000 0.426 109 V N 1.512 121.471 119.914 0.075 0.000 2.295 109 V HA -0.187 3.934 4.120 0.002 0.000 0.246 109 V C 2.401 178.502 176.094 0.012 0.000 1.049 109 V CA 1.042 63.382 62.300 0.067 0.000 1.024 109 V CB -0.574 31.302 31.823 0.087 0.000 0.648 109 V HN 0.193 nan 8.190 nan 0.000 0.447 110 L N 0.237 121.451 121.223 -0.016 0.000 1.997 110 L HA -0.186 4.155 4.340 0.002 0.000 0.216 110 L C 2.384 179.218 176.870 -0.060 0.000 1.074 110 L CA 2.081 56.882 54.840 -0.065 0.000 0.763 110 L CB -0.702 41.278 42.059 -0.132 0.000 0.890 110 L HN 0.157 nan 8.230 nan 0.000 0.434 111 V N -1.201 118.720 119.914 0.011 0.000 2.392 111 V HA -0.370 3.752 4.120 0.002 0.000 0.249 111 V C 2.634 178.681 176.094 -0.079 0.000 1.059 111 V CA 1.907 64.222 62.300 0.025 0.000 1.051 111 V CB -0.948 31.001 31.823 0.210 0.000 0.658 111 V HN 0.666 nan 8.190 nan 0.000 0.455 112 C N -0.907 118.388 119.300 -0.008 0.000 2.440 112 C HA -0.068 4.394 4.460 0.002 0.000 0.278 112 C C 2.744 177.717 174.990 -0.028 0.000 1.295 112 C CA 0.608 59.623 59.018 -0.005 0.000 1.738 112 C CB -0.757 26.994 27.740 0.017 0.000 1.987 112 C HN 0.444 nan 8.230 nan 0.000 0.492 113 V N 1.033 120.923 119.914 -0.040 0.000 2.358 113 V HA -0.192 3.929 4.120 0.002 0.000 0.246 113 V C 2.325 178.402 176.094 -0.029 0.000 1.047 113 V CA 1.804 64.118 62.300 0.023 0.000 1.035 113 V CB -0.553 31.249 31.823 -0.036 0.000 0.658 113 V HN 0.545 nan 8.190 nan 0.000 0.452 114 L N 0.141 121.202 121.223 -0.269 0.000 2.046 114 L HA -0.153 4.189 4.340 0.002 0.000 0.208 114 L C 2.703 179.263 176.870 -0.517 0.000 1.077 114 L CA 1.617 56.202 54.840 -0.425 0.000 0.747 114 L CB -0.829 40.789 42.059 -0.735 0.000 0.896 114 L HN 0.353 nan 8.230 nan 0.000 0.432 115 A N -0.783 121.627 122.820 -0.683 0.000 1.930 115 A HA -0.269 4.052 4.320 0.002 0.000 0.217 115 A C 2.142 179.746 177.584 0.034 0.000 1.175 115 A CA 1.706 53.584 52.037 -0.264 0.000 0.627 115 A CB -0.742 18.266 19.000 0.014 0.000 0.815 115 A HN 0.475 nan 8.150 nan 0.000 0.443 116 H N -0.430 118.607 119.070 -0.056 0.000 2.319 116 H HA -0.150 4.408 4.556 0.002 0.000 0.299 116 H C 1.962 177.236 175.328 -0.089 0.000 1.092 116 H CA 2.286 58.314 56.048 -0.034 0.000 1.302 116 H CB -0.406 29.356 29.762 0.000 0.000 1.373 116 H HN 0.683 nan 8.280 nan 0.000 0.497 117 H N -1.782 117.113 119.070 -0.291 0.000 2.333 117 H HA -0.071 4.486 4.556 0.002 0.000 0.302 117 H C 1.535 176.542 175.328 -0.535 0.000 1.075 117 H CA 1.357 57.104 56.048 -0.502 0.000 1.348 117 H CB -0.069 29.335 29.762 -0.595 0.000 1.393 117 H HN 0.372 nan 8.280 nan 0.000 0.509 118 F N 0.447 120.387 119.950 -0.018 0.000 2.776 118 F HA 0.148 4.676 4.527 0.002 0.000 0.300 118 F C 1.972 177.799 175.800 0.046 0.000 1.116 118 F CA 0.340 58.349 58.000 0.016 0.000 1.375 118 F CB 0.154 39.189 39.000 0.057 0.000 1.109 118 F HN 0.229 nan 8.300 nan 0.000 0.585 119 G N 2.142 111.034 108.800 0.154 0.000 2.698 119 G HA2 -0.488 3.473 3.960 0.002 0.000 0.337 119 G HA3 -0.488 3.473 3.960 0.002 0.000 0.337 119 G C 1.547 176.564 174.900 0.195 0.000 1.286 119 G CA 1.106 46.284 45.100 0.131 0.000 1.000 119 G HN 0.396 nan 8.290 nan 0.000 0.547 120 K N 0.348 120.832 120.400 0.140 0.000 2.097 120 K HA -0.262 4.059 4.320 0.002 0.000 0.214 120 K C 2.137 178.824 176.600 0.144 0.000 1.052 120 K CA 2.371 58.731 56.287 0.121 0.000 0.932 120 K CB -0.501 32.052 32.500 0.088 0.000 0.716 120 K HN 0.610 nan 8.250 nan 0.000 0.455 121 E N 0.148 120.461 120.200 0.188 0.000 2.160 121 E HA -0.133 4.218 4.350 0.002 0.000 0.195 121 E C 0.131 176.843 176.600 0.185 0.000 0.991 121 E CA 0.631 57.139 56.400 0.180 0.000 0.810 121 E CB -0.078 29.770 29.700 0.246 0.000 0.742 121 E HN 0.310 nan 8.360 nan 0.000 0.466 122 F N 2.042 122.042 119.950 0.083 0.000 2.626 122 F HA 0.089 4.618 4.527 0.002 0.000 0.353 122 F C 0.229 176.061 175.800 0.054 0.000 1.230 122 F CA -0.337 57.693 58.000 0.051 0.000 1.298 122 F CB -0.379 38.674 39.000 0.087 0.000 1.670 122 F HN -0.206 nan 8.300 nan 0.000 0.633 123 T N 1.826 116.298 114.554 -0.137 0.000 2.828 123 T HA 0.240 4.591 4.350 0.002 0.000 0.290 123 T C -1.564 173.005 174.700 -0.219 0.000 1.019 123 T CA -1.574 60.456 62.100 -0.117 0.000 1.031 123 T CB 1.374 70.206 68.868 -0.059 0.000 1.001 123 T HN 0.169 nan 8.240 nan 0.000 0.531 124 P HA -0.091 nan 4.420 nan 0.000 0.217 124 P C -1.441 175.790 177.300 -0.116 0.000 1.162 124 P CA 1.614 64.657 63.100 -0.095 0.000 0.901 124 P CB -1.134 30.544 31.700 -0.037 0.000 0.793 125 P HA -0.071 nan 4.420 nan 0.000 0.219 125 P C 1.558 178.796 177.300 -0.103 0.000 1.150 125 P CA 0.991 64.044 63.100 -0.077 0.000 0.814 125 P CB -0.436 31.233 31.700 -0.052 0.000 0.787 126 V N 0.253 120.065 119.914 -0.170 0.000 2.379 126 V HA -0.235 3.886 4.120 0.002 0.000 0.245 126 V C 2.809 178.751 176.094 -0.254 0.000 1.044 126 V CA 1.829 64.025 62.300 -0.172 0.000 1.036 126 V CB -1.287 30.416 31.823 -0.201 0.000 0.664 126 V HN 0.180 nan 8.190 nan 0.000 0.453 127 Q N 0.434 119.893 119.800 -0.568 0.000 2.096 127 Q HA -0.241 4.100 4.340 0.002 0.000 0.204 127 Q C 2.242 178.225 176.000 -0.028 0.000 0.982 127 Q CA 2.205 57.746 55.803 -0.436 0.000 0.850 127 Q CB -0.320 28.192 28.738 -0.377 0.000 0.901 127 Q HN 0.595 nan 8.270 nan 0.000 0.422 128 A N 0.971 123.762 122.820 -0.048 0.000 1.883 128 A HA -0.179 4.142 4.320 0.002 0.000 0.217 128 A C 2.332 179.924 177.584 0.014 0.000 1.186 128 A CA 1.994 54.032 52.037 0.001 0.000 0.624 128 A CB -1.124 17.866 19.000 -0.016 0.000 0.822 128 A HN 0.611 nan 8.150 nan 0.000 0.444 129 A N -1.838 120.978 122.820 -0.006 0.000 1.902 129 A HA -0.072 4.250 4.320 0.002 0.000 0.217 129 A C 2.097 179.639 177.584 -0.070 0.000 1.181 129 A CA 1.531 53.535 52.037 -0.056 0.000 0.623 129 A CB -0.766 18.176 19.000 -0.096 0.000 0.818 129 A HN 0.590 nan 8.150 nan 0.000 0.443 130 Y N 0.227 120.553 120.300 0.043 0.000 2.293 130 Y HA -0.189 4.362 4.550 0.002 0.000 0.291 130 Y C 2.825 178.799 175.900 0.122 0.000 1.137 130 Y CA 1.685 59.864 58.100 0.131 0.000 1.202 130 Y CB 0.002 38.633 38.460 0.286 0.000 0.990 130 Y HN 0.328 nan 8.280 nan 0.000 0.537 131 Q N 0.446 120.376 119.800 0.217 0.000 2.124 131 Q HA -0.188 4.154 4.340 0.002 0.000 0.202 131 Q C 1.969 178.023 176.000 0.090 0.000 0.977 131 Q CA 1.334 57.229 55.803 0.153 0.000 0.850 131 Q CB -0.259 28.550 28.738 0.118 0.000 0.901 131 Q HN 0.526 nan 8.270 nan 0.000 0.429 132 K N 0.076 120.503 120.400 0.045 0.000 2.097 132 K HA -0.061 4.261 4.320 0.002 0.000 0.205 132 K C 2.229 178.823 176.600 -0.011 0.000 1.050 132 K CA 1.011 57.304 56.287 0.010 0.000 0.938 132 K CB -0.020 32.468 32.500 -0.020 0.000 0.718 132 K HN -0.005 nan 8.250 nan 0.000 0.442 133 V N 1.634 121.524 119.914 -0.040 0.000 2.295 133 V HA -0.231 3.890 4.120 0.002 0.000 0.246 133 V C 2.472 178.579 176.094 0.022 0.000 1.049 133 V CA 1.934 64.189 62.300 -0.074 0.000 1.024 133 V CB -0.565 31.138 31.823 -0.200 0.000 0.648 133 V HN 0.231 nan 8.190 nan 0.000 0.447 134 V N -0.433 119.560 119.914 0.131 0.000 2.343 134 V HA -0.169 3.952 4.120 0.002 0.000 0.247 134 V C 2.485 178.631 176.094 0.086 0.000 1.051 134 V CA 2.008 64.413 62.300 0.174 0.000 1.036 134 V CB -1.459 30.483 31.823 0.199 0.000 0.654 134 V HN 0.387 nan 8.190 nan 0.000 0.451 135 A N 1.420 124.279 122.820 0.065 0.000 1.877 135 A HA 0.035 4.356 4.320 0.002 0.000 0.216 135 A C 2.449 180.041 177.584 0.014 0.000 1.186 135 A CA 2.150 54.213 52.037 0.043 0.000 0.620 135 A CB -1.627 17.399 19.000 0.043 0.000 0.822 135 A HN 0.748 nan 8.150 nan 0.000 0.443 136 G N -0.468 108.329 108.800 -0.004 0.000 2.446 136 G HA2 -0.166 3.795 3.960 0.002 0.000 0.217 136 G HA3 -0.166 3.795 3.960 0.002 0.000 0.217 136 G C 1.533 176.396 174.900 -0.061 0.000 1.168 136 G CA 1.389 46.471 45.100 -0.030 0.000 0.771 136 G HN 0.334 nan 8.290 nan 0.000 0.551 137 V N 1.628 121.486 119.914 -0.094 0.000 2.295 137 V HA -0.146 3.975 4.120 0.002 0.000 0.246 137 V C 3.358 179.284 176.094 -0.280 0.000 1.049 137 V CA 2.075 64.234 62.300 -0.235 0.000 1.024 137 V CB -0.999 30.686 31.823 -0.229 0.000 0.648 137 V HN 0.495 nan 8.190 nan 0.000 0.447 138 A N 0.136 122.880 122.820 -0.127 0.000 1.908 138 A HA -0.277 4.044 4.320 0.002 0.000 0.218 138 A C 2.140 179.713 177.584 -0.018 0.000 1.181 138 A CA 2.208 54.218 52.037 -0.045 0.000 0.627 138 A CB -0.735 18.317 19.000 0.086 0.000 0.818 138 A HN 0.615 nan 8.150 nan 0.000 0.445 139 N N 0.036 118.731 118.700 -0.008 0.000 2.120 139 N HA -0.124 4.618 4.740 0.002 0.000 0.188 139 N C 2.027 177.552 175.510 0.026 0.000 1.024 139 N CA 1.420 54.486 53.050 0.028 0.000 0.852 139 N CB -0.353 38.147 38.487 0.022 0.000 1.003 139 N HN 0.473 nan 8.380 nan 0.000 0.424 140 A N 1.525 124.324 122.820 -0.034 0.000 1.902 140 A HA -0.078 4.244 4.320 0.002 0.000 0.217 140 A C 2.342 179.924 177.584 -0.003 0.000 1.181 140 A CA 0.949 52.991 52.037 0.008 0.000 0.623 140 A CB -0.780 18.256 19.000 0.060 0.000 0.818 140 A HN 0.220 nan 8.150 nan 0.000 0.443 141 L N -1.155 119.923 121.223 -0.243 0.000 2.201 141 L HA -0.133 4.208 4.340 0.002 0.000 0.212 141 L C 2.761 179.582 176.870 -0.082 0.000 1.105 141 L CA 0.858 55.460 54.840 -0.397 0.000 0.775 141 L CB -0.208 41.159 42.059 -1.152 0.000 0.913 141 L HN 0.467 nan 8.230 nan 0.000 0.440 142 A N -2.027 120.840 122.820 0.079 0.000 2.147 142 A HA -0.141 4.180 4.320 0.002 0.000 0.211 142 A C 2.094 179.773 177.584 0.159 0.000 1.160 142 A CA 0.223 52.377 52.037 0.196 0.000 0.781 142 A CB -0.666 18.456 19.000 0.203 0.000 0.842 142 A HN 0.465 nan 8.150 nan 0.000 0.475 143 H N 0.816 119.925 119.070 0.065 0.000 2.357 143 H HA -0.129 4.429 4.556 0.002 0.000 0.296 143 H C 0.731 176.108 175.328 0.082 0.000 1.108 143 H CA 1.762 57.847 56.048 0.062 0.000 1.273 143 H CB 0.173 29.962 29.762 0.045 0.000 1.367 143 H HN 0.242 nan 8.280 nan 0.000 0.498 144 K N 0.745 121.093 120.400 -0.087 0.000 2.444 144 K HA 0.096 4.418 4.320 0.002 0.000 0.193 144 K C 0.851 177.511 176.600 0.100 0.000 1.024 144 K CA 0.350 56.584 56.287 -0.087 0.000 1.077 144 K CB 0.069 32.578 32.500 0.015 0.000 0.833 144 K HN 0.244 nan 8.250 nan 0.000 0.517 145 G N 1.883 110.740 108.800 0.094 0.000 2.441 145 G HA2 0.202 4.164 3.960 0.002 0.000 0.243 145 G HA3 0.202 4.164 3.960 0.002 0.000 0.243 145 G C -0.332 174.637 174.900 0.114 0.000 1.281 145 G CA 0.010 45.163 45.100 0.089 0.000 0.854 145 G HN 0.485 nan 8.290 nan 0.000 0.560 146 H N 0.000 119.080 119.070 0.016 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.053 56.048 0.009 0.000 1.023 146 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496