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 1y4f_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPATQR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.046 0.000 1.302 2 H N 2.618 121.664 119.070 -0.040 0.000 5.418 2 H HA 0.053 4.610 4.556 0.002 0.000 0.141 2 H C -1.035 174.267 175.328 -0.043 0.000 0.625 2 H CA 0.874 56.900 56.048 -0.037 0.000 1.321 2 H CB -0.142 29.604 29.762 -0.028 0.000 1.478 2 H HN 0.482 nan 8.280 nan 0.000 0.998 3 L N 2.520 123.624 121.223 -0.198 0.000 2.307 3 L HA 0.150 4.491 4.340 0.002 0.000 0.282 3 L C 0.883 177.596 176.870 -0.263 0.000 1.051 3 L CA -0.518 54.202 54.840 -0.200 0.000 0.804 3 L CB 1.748 43.719 42.059 -0.146 0.000 1.197 3 L HN 0.244 nan 8.230 nan 0.000 0.431 4 T N 4.025 118.442 114.554 -0.229 0.000 2.910 4 T HA 0.126 4.477 4.350 0.002 0.000 0.293 4 T C -1.634 172.986 174.700 -0.134 0.000 1.015 4 T CA -1.047 60.938 62.100 -0.191 0.000 1.094 4 T CB 1.515 70.298 68.868 -0.142 0.000 0.968 4 T HN 0.405 nan 8.240 nan 0.000 0.521 5 P HA -0.171 nan 4.420 nan 0.000 0.216 5 P C 1.560 178.816 177.300 -0.073 0.000 1.153 5 P CA 1.053 64.103 63.100 -0.085 0.000 0.858 5 P CB 0.150 31.809 31.700 -0.068 0.000 0.789 6 E N 0.096 120.256 120.200 -0.067 0.000 2.204 6 E HA -0.173 4.178 4.350 0.002 0.000 0.194 6 E C 1.698 178.259 176.600 -0.065 0.000 0.989 6 E CA 1.118 57.485 56.400 -0.055 0.000 0.824 6 E CB -0.842 28.832 29.700 -0.044 0.000 0.756 6 E HN 0.425 nan 8.360 nan 0.000 0.477 7 E N 1.397 121.547 120.200 -0.083 0.000 2.051 7 E HA -0.072 4.280 4.350 0.002 0.000 0.189 7 E C 2.055 178.583 176.600 -0.120 0.000 0.979 7 E CA 0.773 57.114 56.400 -0.099 0.000 0.803 7 E CB 0.014 29.650 29.700 -0.107 0.000 0.761 7 E HN 0.197 nan 8.360 nan 0.000 0.451 8 K N 0.722 121.050 120.400 -0.121 0.000 2.063 8 K HA -0.149 4.172 4.320 0.002 0.000 0.208 8 K C 2.379 178.918 176.600 -0.102 0.000 1.048 8 K CA 1.456 57.667 56.287 -0.127 0.000 0.928 8 K CB -0.270 32.162 32.500 -0.114 0.000 0.713 8 K HN -0.047 nan 8.250 nan 0.000 0.442 9 S N 0.533 116.188 115.700 -0.075 0.000 2.399 9 S HA -0.122 4.349 4.470 0.002 0.000 0.231 9 S C 2.056 176.637 174.600 -0.032 0.000 1.022 9 S CA 1.119 59.291 58.200 -0.047 0.000 0.983 9 S CB -0.187 62.990 63.200 -0.038 0.000 0.803 9 S HN 0.359 nan 8.310 nan 0.000 0.480 10 A N 0.632 123.426 122.820 -0.044 0.000 1.930 10 A HA 0.079 4.400 4.320 0.002 0.000 0.217 10 A C 2.334 179.924 177.584 0.011 0.000 1.175 10 A CA 1.532 53.559 52.037 -0.016 0.000 0.627 10 A CB -0.870 18.112 19.000 -0.030 0.000 0.815 10 A HN 0.452 nan 8.150 nan 0.000 0.443 11 V N -0.581 119.269 119.914 -0.106 0.000 2.270 11 V HA -0.199 3.922 4.120 0.002 0.000 0.245 11 V C 2.763 178.884 176.094 0.046 0.000 1.043 11 V CA 2.466 64.626 62.300 -0.233 0.000 1.014 11 V CB -1.121 30.410 31.823 -0.487 0.000 0.645 11 V HN 0.578 nan 8.190 nan 0.000 0.447 12 T N 0.432 114.991 114.554 0.008 0.000 2.652 12 T HA -0.215 4.136 4.350 0.002 0.000 0.267 12 T C 2.037 176.825 174.700 0.146 0.000 1.039 12 T CA 1.880 64.028 62.100 0.080 0.000 1.153 12 T CB -0.487 68.389 68.868 0.013 0.000 0.863 12 T HN 0.563 nan 8.240 nan 0.000 0.428 13 A N 0.912 123.787 122.820 0.092 0.000 1.902 13 A HA -0.027 4.294 4.320 0.002 0.000 0.217 13 A C 2.272 179.911 177.584 0.092 0.000 1.181 13 A CA 1.460 53.544 52.037 0.080 0.000 0.623 13 A CB -0.873 18.152 19.000 0.041 0.000 0.818 13 A HN 0.434 nan 8.150 nan 0.000 0.443 14 L N -1.376 119.917 121.223 0.117 0.000 2.083 14 L HA -0.129 4.212 4.340 0.002 0.000 0.209 14 L C 2.312 179.235 176.870 0.089 0.000 1.083 14 L CA 1.720 56.562 54.840 0.003 0.000 0.752 14 L CB -0.375 41.717 42.059 0.056 0.000 0.899 14 L HN 0.692 nan 8.230 nan 0.000 0.433 15 W N 0.227 121.596 121.300 0.115 0.000 2.402 15 W HA -0.097 4.564 4.660 0.001 0.000 0.286 15 W C 1.912 178.500 176.519 0.115 0.000 1.221 15 W CA 1.096 58.537 57.345 0.161 0.000 1.257 15 W CB -0.279 29.306 29.460 0.209 0.000 1.120 15 W HN 0.387 nan 8.180 nan 0.000 0.551 16 G N 0.649 109.561 108.800 0.186 0.000 2.527 16 G HA2 -0.265 3.696 3.960 0.002 0.000 0.219 16 G HA3 -0.265 3.696 3.960 0.002 0.000 0.219 16 G C 1.411 176.324 174.900 0.022 0.000 1.117 16 G CA 0.598 45.754 45.100 0.094 0.000 0.759 16 G HN 0.267 nan 8.290 nan 0.000 0.556 17 K N -0.341 120.070 120.400 0.018 0.000 2.358 17 K HA 0.243 4.564 4.320 0.002 0.000 0.200 17 K C -0.065 176.584 176.600 0.082 0.000 1.030 17 K CA -0.276 56.060 56.287 0.081 0.000 1.097 17 K CB 1.405 34.019 32.500 0.190 0.000 0.862 17 K HN 0.100 nan 8.250 nan 0.000 0.534 18 V N 2.981 122.814 119.914 -0.136 0.000 2.530 18 V HA 0.021 4.142 4.120 0.002 0.000 0.282 18 V C 0.240 176.153 176.094 -0.301 0.000 1.048 18 V CA -0.750 61.376 62.300 -0.289 0.000 0.997 18 V CB 0.973 32.305 31.823 -0.818 0.000 0.987 18 V HN 0.250 nan 8.190 nan 0.000 0.477 19 N N 4.833 123.387 118.700 -0.243 0.000 2.448 19 N HA 0.077 4.818 4.740 0.002 0.000 0.250 19 N C 0.817 176.197 175.510 -0.216 0.000 1.136 19 N CA 0.085 53.026 53.050 -0.182 0.000 0.953 19 N CB 1.482 39.895 38.487 -0.124 0.000 1.251 19 N HN 0.406 nan 8.380 nan 0.000 0.502 20 V N 3.361 123.163 119.914 -0.187 0.000 2.392 20 V HA -0.254 3.867 4.120 0.002 0.000 0.249 20 V C 1.346 177.397 176.094 -0.072 0.000 1.059 20 V CA 1.780 64.006 62.300 -0.124 0.000 1.051 20 V CB -0.399 31.414 31.823 -0.016 0.000 0.658 20 V HN 0.569 nan 8.190 nan 0.000 0.455 21 D N -0.081 120.285 120.400 -0.056 0.000 2.092 21 D HA -0.167 4.474 4.640 0.002 0.000 0.193 21 D C 2.251 178.517 176.300 -0.057 0.000 0.994 21 D CA 1.552 55.528 54.000 -0.039 0.000 0.828 21 D CB -0.192 40.590 40.800 -0.030 0.000 0.963 21 D HN 0.560 nan 8.370 nan 0.000 0.450 22 E N 0.084 120.237 120.200 -0.077 0.000 2.047 22 E HA -0.087 4.264 4.350 0.002 0.000 0.191 22 E C 2.301 178.836 176.600 -0.108 0.000 0.987 22 E CA 0.603 56.961 56.400 -0.070 0.000 0.799 22 E CB 0.004 29.681 29.700 -0.038 0.000 0.752 22 E HN 0.075 nan 8.360 nan 0.000 0.449 23 V N 1.173 120.966 119.914 -0.202 0.000 2.343 23 V HA -0.201 3.920 4.120 0.002 0.000 0.247 23 V C 2.354 178.367 176.094 -0.135 0.000 1.051 23 V CA 2.009 64.160 62.300 -0.249 0.000 1.036 23 V CB -0.996 30.613 31.823 -0.357 0.000 0.654 23 V HN 0.409 nan 8.190 nan 0.000 0.451 24 G N 0.106 108.850 108.800 -0.092 0.000 2.421 24 G HA2 -0.167 3.794 3.960 0.002 0.000 0.216 24 G HA3 -0.167 3.794 3.960 0.002 0.000 0.216 24 G C 1.646 176.510 174.900 -0.060 0.000 1.171 24 G CA 0.945 46.010 45.100 -0.057 0.000 0.775 24 G HN 0.578 nan 8.290 nan 0.000 0.543 25 G N 0.079 108.846 108.800 -0.054 0.000 2.422 25 G HA2 -0.150 3.811 3.960 0.002 0.000 0.218 25 G HA3 -0.150 3.811 3.960 0.002 0.000 0.218 25 G C 1.583 176.453 174.900 -0.051 0.000 1.146 25 G CA 1.131 46.204 45.100 -0.046 0.000 0.769 25 G HN 0.509 nan 8.290 nan 0.000 0.547 26 E N 0.174 120.338 120.200 -0.060 0.000 2.072 26 E HA 0.017 4.368 4.350 0.002 0.000 0.190 26 E C 2.871 179.434 176.600 -0.062 0.000 0.982 26 E CA 0.671 57.033 56.400 -0.064 0.000 0.803 26 E CB -0.108 29.553 29.700 -0.065 0.000 0.755 26 E HN 0.355 nan 8.360 nan 0.000 0.453 27 A N 1.022 123.802 122.820 -0.068 0.000 1.877 27 A HA -0.177 4.144 4.320 0.002 0.000 0.216 27 A C 2.104 179.671 177.584 -0.028 0.000 1.186 27 A CA 1.116 53.121 52.037 -0.054 0.000 0.620 27 A CB -0.615 18.340 19.000 -0.076 0.000 0.822 27 A HN 0.319 nan 8.150 nan 0.000 0.443 28 L N -0.045 121.153 121.223 -0.042 0.000 2.093 28 L HA 0.024 4.365 4.340 0.002 0.000 0.208 28 L C 2.380 179.236 176.870 -0.023 0.000 1.085 28 L CA 2.044 56.861 54.840 -0.039 0.000 0.755 28 L CB -0.824 41.183 42.059 -0.087 0.000 0.904 28 L HN 0.319 nan 8.230 nan 0.000 0.435 29 G N -1.022 107.763 108.800 -0.025 0.000 2.404 29 G HA2 -0.232 3.729 3.960 0.002 0.000 0.215 29 G HA3 -0.232 3.729 3.960 0.002 0.000 0.215 29 G C 1.762 176.663 174.900 0.001 0.000 1.174 29 G CA 0.599 45.691 45.100 -0.014 0.000 0.780 29 G HN 0.330 nan 8.290 nan 0.000 0.537 30 R N -0.595 119.902 120.500 -0.005 0.000 2.096 30 R HA -0.011 4.330 4.340 0.002 0.000 0.235 30 R C 2.491 178.818 176.300 0.044 0.000 1.127 30 R CA 1.087 57.188 56.100 0.001 0.000 0.968 30 R CB -0.478 29.816 30.300 -0.010 0.000 0.861 30 R HN 0.369 nan 8.270 nan 0.000 0.440 31 L N 1.078 122.355 121.223 0.091 0.000 2.012 31 L HA -0.179 4.162 4.340 0.002 0.000 0.210 31 L C 1.906 178.892 176.870 0.194 0.000 1.073 31 L CA 1.740 56.697 54.840 0.194 0.000 0.748 31 L CB -0.289 41.871 42.059 0.169 0.000 0.891 31 L HN 0.144 nan 8.230 nan 0.000 0.431 32 L N -1.830 119.470 121.223 0.129 0.000 2.201 32 L HA -0.152 4.189 4.340 0.002 0.000 0.212 32 L C 2.250 179.168 176.870 0.080 0.000 1.105 32 L CA 0.569 55.486 54.840 0.128 0.000 0.775 32 L CB -0.494 41.622 42.059 0.094 0.000 0.913 32 L HN 0.154 nan 8.230 nan 0.000 0.440 33 V N -1.313 118.623 119.914 0.036 0.000 2.500 33 V HA -0.117 4.004 4.120 0.002 0.000 0.243 33 V C 2.239 178.294 176.094 -0.065 0.000 1.039 33 V CA 0.917 63.213 62.300 -0.007 0.000 1.053 33 V CB 0.431 32.242 31.823 -0.019 0.000 0.695 33 V HN 0.140 nan 8.190 nan 0.000 0.463 34 V N -1.392 118.444 119.914 -0.131 0.000 2.591 34 V HA -0.084 4.037 4.120 0.002 0.000 0.249 34 V C 0.680 176.424 176.094 -0.583 0.000 1.053 34 V CA 1.246 63.315 62.300 -0.385 0.000 1.068 34 V CB -0.510 30.999 31.823 -0.524 0.000 0.689 34 V HN 0.597 nan 8.190 nan 0.000 0.462 35 Y N -0.454 119.870 120.300 0.039 0.000 2.837 35 Y HA 0.400 4.951 4.550 0.001 0.000 0.356 35 Y C -1.823 174.108 175.900 0.052 0.000 1.035 35 Y CA -2.830 55.296 58.100 0.043 0.000 1.165 35 Y CB 0.521 39.011 38.460 0.051 0.000 1.147 35 Y HN 0.154 nan 8.280 nan 0.000 0.628 36 P HA -0.253 nan 4.420 nan 0.000 0.218 36 P C 1.522 178.878 177.300 0.094 0.000 1.146 36 P CA 1.853 65.005 63.100 0.088 0.000 0.813 36 P CB 0.354 32.081 31.700 0.045 0.000 0.778 37 A N -0.036 122.845 122.820 0.101 0.000 1.978 37 A HA -0.210 4.111 4.320 0.002 0.000 0.220 37 A C 2.211 179.832 177.584 0.062 0.000 1.170 37 A CA 2.456 54.528 52.037 0.058 0.000 0.636 37 A CB -2.002 17.034 19.000 0.060 0.000 0.810 37 A HN 0.377 nan 8.150 nan 0.000 0.448 38 T N -2.172 112.480 114.554 0.164 0.000 2.977 38 T HA -0.180 4.171 4.350 0.002 0.000 0.271 38 T C 1.585 176.451 174.700 0.277 0.000 1.105 38 T CA 1.430 63.692 62.100 0.269 0.000 1.116 38 T CB -0.519 68.543 68.868 0.324 0.000 0.878 38 T HN 0.653 nan 8.240 nan 0.000 0.509 39 Q N 1.075 120.982 119.800 0.179 0.000 2.364 39 Q HA -0.101 4.240 4.340 0.002 0.000 0.209 39 Q C 2.518 178.518 176.000 0.001 0.000 0.977 39 Q CA 1.115 57.020 55.803 0.170 0.000 0.885 39 Q CB -0.354 28.449 28.738 0.108 0.000 0.941 39 Q HN 0.781 nan 8.270 nan 0.000 0.464 40 R N -0.054 120.336 120.500 -0.183 0.000 2.200 40 R HA -0.140 4.201 4.340 0.002 0.000 0.234 40 R C 0.910 176.872 176.300 -0.563 0.000 1.127 40 R CA 1.407 57.264 56.100 -0.405 0.000 0.989 40 R CB -0.363 29.585 30.300 -0.588 0.000 0.869 40 R HN 0.197 nan 8.270 nan 0.000 0.459 41 F N -0.517 119.228 119.950 -0.342 0.000 2.765 41 F HA 0.254 4.782 4.527 0.001 0.000 0.302 41 F C 0.358 175.650 175.800 -0.846 0.000 1.111 41 F CA -0.066 57.553 58.000 -0.634 0.000 1.359 41 F CB 0.391 38.840 39.000 -0.918 0.000 1.097 41 F HN -0.116 nan 8.300 nan 0.000 0.577 42 F N -0.215 119.656 119.950 -0.131 0.000 2.841 42 F HA 0.259 4.787 4.527 0.001 0.000 0.358 42 F C 1.395 177.060 175.800 -0.226 0.000 1.261 42 F CA -0.940 56.808 58.000 -0.420 0.000 1.233 42 F CB -0.393 38.257 39.000 -0.584 0.000 1.008 42 F HN -0.096 nan 8.300 nan 0.000 0.507 43 E N -0.037 120.161 120.200 -0.003 0.000 2.153 43 E HA -0.167 4.184 4.350 0.002 0.000 0.194 43 E C 1.981 178.646 176.600 0.107 0.000 0.988 43 E CA 1.668 58.093 56.400 0.041 0.000 0.811 43 E CB -0.150 29.550 29.700 0.001 0.000 0.746 43 E HN 0.427 nan 8.360 nan 0.000 0.466 44 S N 0.052 115.839 115.700 0.146 0.000 2.603 44 S HA 0.004 4.475 4.470 0.002 0.000 0.220 44 S C 1.499 176.329 174.600 0.382 0.000 0.967 44 S CA -0.054 58.279 58.200 0.221 0.000 0.920 44 S CB -0.258 63.065 63.200 0.204 0.000 0.773 44 S HN 0.019 nan 8.310 nan 0.000 0.529 45 F N 2.837 122.853 119.950 0.110 0.000 2.502 45 F HA 0.370 4.898 4.527 0.002 0.000 0.298 45 F C 1.902 177.732 175.800 0.051 0.000 1.111 45 F CA -0.163 57.886 58.000 0.081 0.000 1.445 45 F CB -0.850 38.203 39.000 0.088 0.000 1.081 45 F HN 0.517 nan 8.300 nan 0.000 0.558 46 G N -0.263 108.675 108.800 0.230 0.000 2.384 46 G HA2 -0.182 3.779 3.960 0.002 0.000 0.200 46 G HA3 -0.182 3.779 3.960 0.002 0.000 0.200 46 G C -1.159 173.809 174.900 0.112 0.000 1.205 46 G CA -0.490 44.688 45.100 0.130 0.000 1.116 46 G HN 0.113 nan 8.290 nan 0.000 0.547 47 D N 0.776 121.223 120.400 0.079 0.000 2.383 47 D HA 0.521 5.162 4.640 0.002 0.000 0.252 47 D C 1.068 177.409 176.300 0.069 0.000 1.166 47 D CA 0.141 54.178 54.000 0.062 0.000 0.879 47 D CB 0.397 41.222 40.800 0.042 0.000 1.164 47 D HN 0.515 nan 8.370 nan 0.000 0.462 48 L N 2.828 124.090 121.223 0.065 0.000 3.431 48 L HA 0.105 4.446 4.340 0.002 0.000 0.316 48 L C 1.544 178.440 176.870 0.044 0.000 1.305 48 L CA -0.216 54.662 54.840 0.063 0.000 0.995 48 L CB 0.315 42.425 42.059 0.085 0.000 1.411 48 L HN 0.308 nan 8.230 nan 0.000 0.610 49 S N -1.292 114.429 115.700 0.034 0.000 2.428 49 S HA -0.020 4.451 4.470 0.002 0.000 0.230 49 S C 1.062 175.673 174.600 0.017 0.000 1.014 49 S CA 0.862 59.076 58.200 0.024 0.000 0.957 49 S CB -0.429 62.783 63.200 0.019 0.000 0.784 49 S HN 0.542 nan 8.310 nan 0.000 0.499 50 T N -2.523 112.041 114.554 0.016 0.000 2.901 50 T HA 0.559 4.910 4.350 0.002 0.000 0.293 50 T C -2.801 171.904 174.700 0.008 0.000 1.084 50 T CA -1.958 60.147 62.100 0.009 0.000 1.008 50 T CB 1.727 70.599 68.868 0.006 0.000 1.170 50 T HN -0.244 nan 8.240 nan 0.000 0.509 51 P HA -0.059 nan 4.420 nan 0.000 0.215 51 P C 1.061 178.359 177.300 -0.004 0.000 1.153 51 P CA 1.076 64.174 63.100 -0.004 0.000 0.853 51 P CB 0.024 31.718 31.700 -0.011 0.000 0.788 52 D N -0.356 120.042 120.400 -0.004 0.000 2.144 52 D HA -0.128 4.513 4.640 0.002 0.000 0.199 52 D C 1.926 178.226 176.300 0.000 0.000 0.984 52 D CA 1.444 55.441 54.000 -0.005 0.000 0.834 52 D CB -0.381 40.416 40.800 -0.005 0.000 0.955 52 D HN 0.125 nan 8.370 nan 0.000 0.465 53 A N 1.215 124.039 122.820 0.007 0.000 1.902 53 A HA -0.106 4.215 4.320 0.002 0.000 0.217 53 A C 2.609 180.205 177.584 0.020 0.000 1.181 53 A CA 0.996 53.042 52.037 0.014 0.000 0.623 53 A CB -0.753 18.259 19.000 0.021 0.000 0.818 53 A HN 0.107 nan 8.150 nan 0.000 0.443 54 V N 0.080 120.007 119.914 0.022 0.000 2.261 54 V HA -0.275 3.846 4.120 0.002 0.000 0.246 54 V C 2.667 178.769 176.094 0.013 0.000 1.047 54 V CA 2.038 64.355 62.300 0.028 0.000 1.015 54 V CB -0.673 31.166 31.823 0.026 0.000 0.642 54 V HN 0.501 nan 8.190 nan 0.000 0.446 55 M N 0.506 120.105 119.600 -0.001 0.000 2.213 55 M HA -0.054 4.428 4.480 0.002 0.000 0.263 55 M C 2.158 178.449 176.300 -0.015 0.000 1.062 55 M CA 1.919 57.211 55.300 -0.014 0.000 1.105 55 M CB -1.726 30.860 32.600 -0.023 0.000 1.385 55 M HN 0.450 nan 8.290 nan 0.000 0.417 56 G N -0.174 108.620 108.800 -0.010 0.000 2.603 56 G HA2 -0.099 3.862 3.960 0.002 0.000 0.214 56 G HA3 -0.099 3.862 3.960 0.002 0.000 0.214 56 G C 0.788 175.680 174.900 -0.013 0.000 1.140 56 G CA -0.247 44.846 45.100 -0.013 0.000 0.800 56 G HN 0.422 nan 8.290 nan 0.000 0.533 57 N N 1.730 120.428 118.700 -0.004 0.000 2.414 57 N HA 0.021 4.762 4.740 0.002 0.000 0.268 57 N C -1.036 174.449 175.510 -0.041 0.000 1.286 57 N CA -1.023 52.023 53.050 -0.008 0.000 0.896 57 N CB 1.827 40.333 38.487 0.031 0.000 1.093 57 N HN 0.046 nan 8.380 nan 0.000 0.480 58 P HA -0.119 nan 4.420 nan 0.000 0.218 58 P C 0.747 177.962 177.300 -0.142 0.000 1.149 58 P CA 1.236 64.287 63.100 -0.080 0.000 0.817 58 P CB 0.430 32.088 31.700 -0.070 0.000 0.785 59 K N -0.396 119.857 120.400 -0.244 0.000 2.155 59 K HA -0.006 4.315 4.320 0.002 0.000 0.203 59 K C 2.093 178.401 176.600 -0.487 0.000 1.052 59 K CA 0.681 56.652 56.287 -0.527 0.000 0.948 59 K CB -0.388 31.541 32.500 -0.951 0.000 0.728 59 K HN -0.004 nan 8.250 nan 0.000 0.448 60 V N 1.815 121.626 119.914 -0.172 0.000 2.307 60 V HA -0.241 3.880 4.120 0.002 0.000 0.245 60 V C 2.088 178.184 176.094 0.004 0.000 1.045 60 V CA 1.673 64.007 62.300 0.057 0.000 1.024 60 V CB -0.282 31.585 31.823 0.073 0.000 0.651 60 V HN 0.278 nan 8.190 nan 0.000 0.449 61 K N -0.015 120.364 120.400 -0.035 0.000 2.063 61 K HA -0.160 4.161 4.320 0.002 0.000 0.208 61 K C 2.205 178.794 176.600 -0.018 0.000 1.048 61 K CA 1.584 57.853 56.287 -0.030 0.000 0.928 61 K CB -0.340 32.138 32.500 -0.036 0.000 0.713 61 K HN 0.490 nan 8.250 nan 0.000 0.442 62 A N 0.492 123.294 122.820 -0.030 0.000 1.970 62 A HA -0.153 4.168 4.320 0.002 0.000 0.216 62 A C 1.883 179.518 177.584 0.085 0.000 1.170 62 A CA 1.294 53.331 52.037 0.000 0.000 0.645 62 A CB -0.539 18.438 19.000 -0.039 0.000 0.816 62 A HN 0.293 nan 8.150 nan 0.000 0.447 63 H N 0.141 119.202 119.070 -0.015 0.000 2.389 63 H HA 0.006 4.563 4.556 0.002 0.000 0.299 63 H C 2.148 177.528 175.328 0.087 0.000 1.081 63 H CA 1.404 57.509 56.048 0.095 0.000 1.345 63 H CB -0.668 29.249 29.762 0.259 0.000 1.393 63 H HN 0.315 nan 8.280 nan 0.000 0.520 64 G N 0.495 109.274 108.800 -0.034 0.000 2.440 64 G HA2 -0.338 3.623 3.960 0.002 0.000 0.218 64 G HA3 -0.338 3.623 3.960 0.002 0.000 0.218 64 G C 1.785 176.662 174.900 -0.038 0.000 1.154 64 G CA 0.918 45.964 45.100 -0.089 0.000 0.767 64 G HN 0.480 nan 8.290 nan 0.000 0.552 65 K N 0.432 120.835 120.400 0.005 0.000 2.057 65 K HA -0.077 4.244 4.320 0.002 0.000 0.207 65 K C 2.404 179.045 176.600 0.069 0.000 1.049 65 K CA 1.589 57.896 56.287 0.033 0.000 0.931 65 K CB -0.175 32.344 32.500 0.032 0.000 0.714 65 K HN 0.278 nan 8.250 nan 0.000 0.440 66 K N 0.134 120.587 120.400 0.088 0.000 2.025 66 K HA -0.090 4.231 4.320 0.002 0.000 0.207 66 K C 1.883 178.553 176.600 0.118 0.000 1.049 66 K CA 1.365 57.731 56.287 0.133 0.000 0.933 66 K CB -0.028 32.607 32.500 0.225 0.000 0.714 66 K HN -0.016 nan 8.250 nan 0.000 0.438 67 V N 1.113 121.041 119.914 0.023 0.000 2.287 67 V HA -0.248 3.873 4.120 0.002 0.000 0.248 67 V C 2.209 178.367 176.094 0.108 0.000 1.053 67 V CA 1.642 63.954 62.300 0.020 0.000 1.027 67 V CB -0.352 31.395 31.823 -0.128 0.000 0.646 67 V HN 0.308 nan 8.190 nan 0.000 0.447 68 L N 0.492 121.776 121.223 0.102 0.000 2.291 68 L HA 0.027 4.369 4.340 0.002 0.000 0.214 68 L C 2.335 179.400 176.870 0.325 0.000 1.120 68 L CA 1.766 56.733 54.840 0.211 0.000 0.799 68 L CB -0.883 41.271 42.059 0.158 0.000 0.925 68 L HN 0.338 nan 8.230 nan 0.000 0.446 69 G N -1.274 107.665 108.800 0.231 0.000 2.404 69 G HA2 -0.254 3.707 3.960 0.002 0.000 0.215 69 G HA3 -0.254 3.707 3.960 0.002 0.000 0.215 69 G C 1.663 176.710 174.900 0.247 0.000 1.174 69 G CA 0.647 45.884 45.100 0.228 0.000 0.780 69 G HN 0.492 nan 8.290 nan 0.000 0.537 70 A N 0.181 123.148 122.820 0.245 0.000 1.933 70 A HA 0.078 4.399 4.320 0.002 0.000 0.218 70 A C 2.159 179.965 177.584 0.371 0.000 1.175 70 A CA 1.491 53.695 52.037 0.278 0.000 0.628 70 A CB -0.510 18.668 19.000 0.297 0.000 0.814 70 A HN 0.400 nan 8.150 nan 0.000 0.444 71 F N 0.458 120.528 119.950 0.200 0.000 2.102 71 F HA -0.127 4.401 4.527 0.002 0.000 0.298 71 F C 2.696 178.546 175.800 0.084 0.000 1.105 71 F CA 1.754 59.845 58.000 0.153 0.000 1.239 71 F CB -0.364 38.671 39.000 0.058 0.000 0.991 71 F HN 0.215 nan 8.300 nan 0.000 0.474 72 S N 0.143 116.046 115.700 0.339 0.000 2.365 72 S HA -0.241 4.230 4.470 0.002 0.000 0.225 72 S C 1.715 176.349 174.600 0.056 0.000 1.039 72 S CA 1.905 60.250 58.200 0.243 0.000 1.033 72 S CB -0.550 62.965 63.200 0.526 0.000 0.887 72 S HN 0.475 nan 8.310 nan 0.000 0.447 73 D N 0.402 120.859 120.400 0.094 0.000 2.178 73 D HA -0.017 4.624 4.640 0.002 0.000 0.201 73 D C 2.037 178.337 176.300 0.000 0.000 0.980 73 D CA 1.107 55.140 54.000 0.055 0.000 0.842 73 D CB -0.920 39.904 40.800 0.040 0.000 0.948 73 D HN 0.521 nan 8.370 nan 0.000 0.472 74 G N 0.715 109.437 108.800 -0.130 0.000 2.448 74 G HA2 -0.188 3.773 3.960 0.002 0.000 0.219 74 G HA3 -0.188 3.773 3.960 0.002 0.000 0.219 74 G C 1.642 176.419 174.900 -0.204 0.000 1.127 74 G CA 0.084 45.034 45.100 -0.250 0.000 0.766 74 G HN 0.275 nan 8.290 nan 0.000 0.552 75 L N 0.420 121.460 121.223 -0.306 0.000 2.456 75 L HA 0.089 4.430 4.340 0.002 0.000 0.224 75 L C 2.775 179.512 176.870 -0.221 0.000 1.148 75 L CA 0.520 55.151 54.840 -0.348 0.000 0.825 75 L CB 0.000 41.750 42.059 -0.515 0.000 0.937 75 L HN 0.321 nan 8.230 nan 0.000 0.450 76 A N -1.966 120.757 122.820 -0.161 0.000 2.308 76 A HA 0.059 4.380 4.320 0.002 0.000 0.217 76 A C 0.563 177.862 177.584 -0.475 0.000 1.216 76 A CA 0.069 51.947 52.037 -0.264 0.000 0.864 76 A CB -0.394 18.450 19.000 -0.260 0.000 0.902 76 A HN 0.454 nan 8.150 nan 0.000 0.499 77 H N -0.998 117.959 119.070 -0.188 0.000 2.637 77 H HA 0.343 4.900 4.556 0.002 0.000 0.245 77 H C 0.993 176.219 175.328 -0.171 0.000 1.190 77 H CA -0.335 55.605 56.048 -0.180 0.000 0.934 77 H CB 0.074 29.698 29.762 -0.229 0.000 1.950 77 H HN 0.249 nan 8.280 nan 0.000 0.614 78 L N 0.144 121.306 121.223 -0.101 0.000 2.261 78 L HA -0.167 4.174 4.340 0.002 0.000 0.216 78 L C 1.131 177.952 176.870 -0.082 0.000 1.114 78 L CA 1.322 56.096 54.840 -0.109 0.000 0.777 78 L CB 0.011 41.984 42.059 -0.142 0.000 0.910 78 L HN 0.477 nan 8.230 nan 0.000 0.440 79 D N -0.485 119.872 120.400 -0.073 0.000 2.347 79 D HA -0.067 4.574 4.640 0.002 0.000 0.213 79 D C 0.517 176.789 176.300 -0.045 0.000 0.985 79 D CA 0.629 54.594 54.000 -0.058 0.000 0.879 79 D CB 0.080 40.845 40.800 -0.059 0.000 0.919 79 D HN 0.205 nan 8.370 nan 0.000 0.526 80 N N 0.496 119.172 118.700 -0.039 0.000 2.673 80 N HA 0.105 4.846 4.740 0.002 0.000 0.265 80 N C 0.728 176.197 175.510 -0.068 0.000 1.709 80 N CA -0.075 52.949 53.050 -0.044 0.000 0.792 80 N CB 0.194 38.665 38.487 -0.028 0.000 1.286 80 N HN -0.108 nan 8.380 nan 0.000 0.506 81 L N 0.167 121.356 121.223 -0.057 0.000 2.056 81 L HA -0.050 4.291 4.340 0.002 0.000 0.207 81 L C 2.003 178.871 176.870 -0.004 0.000 1.078 81 L CA 0.993 55.818 54.840 -0.026 0.000 0.749 81 L CB -0.103 41.981 42.059 0.042 0.000 0.901 81 L HN 0.274 nan 8.230 nan 0.000 0.433 82 K N 0.319 120.691 120.400 -0.046 0.000 2.009 82 K HA -0.141 4.180 4.320 0.002 0.000 0.210 82 K C 2.070 178.653 176.600 -0.028 0.000 1.049 82 K CA 1.613 57.859 56.287 -0.067 0.000 0.929 82 K CB -0.722 31.635 32.500 -0.239 0.000 0.714 82 K HN 0.337 nan 8.250 nan 0.000 0.440 83 G N -0.576 108.185 108.800 -0.064 0.000 2.422 83 G HA2 -0.231 3.730 3.960 0.002 0.000 0.218 83 G HA3 -0.231 3.730 3.960 0.002 0.000 0.218 83 G C 1.416 176.237 174.900 -0.132 0.000 1.146 83 G CA 1.434 46.496 45.100 -0.064 0.000 0.769 83 G HN 0.292 nan 8.290 nan 0.000 0.547 84 T N 0.680 115.083 114.554 -0.251 0.000 2.821 84 T HA -0.023 4.328 4.350 0.002 0.000 0.267 84 T C 1.544 175.946 174.700 -0.497 0.000 1.046 84 T CA 0.719 62.512 62.100 -0.512 0.000 1.139 84 T CB -0.207 68.173 68.868 -0.813 0.000 0.871 84 T HN 0.212 nan 8.240 nan 0.000 0.454 85 F N 0.727 120.610 119.950 -0.112 0.000 2.664 85 F HA 0.563 5.092 4.527 0.002 0.000 0.303 85 F C 2.008 177.792 175.800 -0.027 0.000 1.092 85 F CA -1.182 56.767 58.000 -0.086 0.000 1.305 85 F CB -0.724 38.204 39.000 -0.120 0.000 1.054 85 F HN 0.080 nan 8.300 nan 0.000 0.565 86 A N 0.462 123.359 122.820 0.127 0.000 1.873 86 A HA -0.289 4.032 4.320 0.002 0.000 0.218 86 A C 2.451 180.102 177.584 0.112 0.000 1.193 86 A CA 2.887 55.002 52.037 0.130 0.000 0.629 86 A CB -1.365 17.691 19.000 0.093 0.000 0.826 86 A HN 0.404 nan 8.150 nan 0.000 0.447 87 T N -2.376 112.226 114.554 0.080 0.000 2.746 87 T HA -0.124 4.227 4.350 0.002 0.000 0.267 87 T C 1.680 176.444 174.700 0.107 0.000 1.039 87 T CA 1.554 63.697 62.100 0.072 0.000 1.142 87 T CB -0.426 68.472 68.868 0.049 0.000 0.866 87 T HN 0.075 nan 8.240 nan 0.000 0.444 88 L N 1.477 122.793 121.223 0.155 0.000 2.141 88 L HA 0.094 4.435 4.340 0.002 0.000 0.209 88 L C 2.976 179.984 176.870 0.230 0.000 1.094 88 L CA 1.319 56.292 54.840 0.222 0.000 0.763 88 L CB -1.576 40.629 42.059 0.244 0.000 0.908 88 L HN 0.450 nan 8.230 nan 0.000 0.437 89 S N -0.643 115.154 115.700 0.162 0.000 2.356 89 S HA -0.194 4.277 4.470 0.002 0.000 0.223 89 S C 1.857 176.507 174.600 0.083 0.000 1.032 89 S CA 1.377 59.683 58.200 0.177 0.000 1.005 89 S CB -0.011 63.312 63.200 0.207 0.000 0.867 89 S HN 0.515 nan 8.310 nan 0.000 0.449 90 E N 0.236 120.463 120.200 0.046 0.000 2.085 90 E HA -0.174 4.177 4.350 0.002 0.000 0.194 90 E C 2.069 178.628 176.600 -0.068 0.000 0.994 90 E CA 1.379 57.759 56.400 -0.033 0.000 0.801 90 E CB -0.272 29.438 29.700 0.018 0.000 0.743 90 E HN 0.404 nan 8.360 nan 0.000 0.453 91 L N 0.297 121.523 121.223 0.005 0.000 2.056 91 L HA -0.145 4.196 4.340 0.002 0.000 0.207 91 L C 1.945 178.746 176.870 -0.114 0.000 1.078 91 L CA 1.903 56.716 54.840 -0.046 0.000 0.749 91 L CB -0.293 41.762 42.059 -0.006 0.000 0.901 91 L HN 0.072 nan 8.230 nan 0.000 0.433 92 H N -2.237 116.806 119.070 -0.044 0.000 2.387 92 H HA -0.176 4.381 4.556 0.002 0.000 0.299 92 H C 2.361 177.599 175.328 -0.150 0.000 1.090 92 H CA 1.887 57.948 56.048 0.022 0.000 1.332 92 H CB -0.443 29.503 29.762 0.308 0.000 1.386 92 H HN 0.537 nan 8.280 nan 0.000 0.516 93 C N 0.210 119.259 119.300 -0.418 0.000 2.543 93 C HA -0.077 4.384 4.460 0.002 0.000 0.281 93 C C 2.250 177.007 174.990 -0.387 0.000 1.276 93 C CA 0.984 59.528 59.018 -0.790 0.000 1.700 93 C CB -0.433 26.468 27.740 -1.399 0.000 2.093 93 C HN 0.542 nan 8.230 nan 0.000 0.488 94 D N 0.245 120.458 120.400 -0.312 0.000 2.162 94 D HA -0.030 4.611 4.640 0.002 0.000 0.203 94 D C 2.150 178.282 176.300 -0.281 0.000 0.967 94 D CA 1.217 55.109 54.000 -0.180 0.000 0.840 94 D CB -0.222 40.536 40.800 -0.069 0.000 0.972 94 D HN 0.403 nan 8.370 nan 0.000 0.482 95 K N -0.332 119.865 120.400 -0.338 0.000 2.214 95 K HA 0.261 4.582 4.320 0.002 0.000 0.201 95 K C 1.974 178.230 176.600 -0.574 0.000 1.049 95 K CA 0.245 56.309 56.287 -0.371 0.000 0.978 95 K CB 0.102 32.481 32.500 -0.202 0.000 0.842 95 K HN 0.029 nan 8.250 nan 0.000 0.474 96 L N 0.055 120.988 121.223 -0.484 0.000 2.477 96 L HA 0.113 4.454 4.340 0.002 0.000 0.220 96 L C -0.409 176.328 176.870 -0.220 0.000 1.106 96 L CA -0.028 54.604 54.840 -0.347 0.000 0.851 96 L CB -0.338 41.527 42.059 -0.323 0.000 0.994 96 L HN 0.366 nan 8.230 nan 0.000 0.462 97 H N -0.634 118.433 119.070 -0.005 0.000 2.677 97 H HA -0.103 4.454 4.556 0.002 0.000 0.321 97 H C -0.461 174.957 175.328 0.149 0.000 1.171 97 H CA 0.137 56.223 56.048 0.062 0.000 1.139 97 H CB -2.103 27.699 29.762 0.066 0.000 1.515 97 H HN 0.050 nan 8.280 nan 0.000 0.423 98 V N 1.408 121.403 119.914 0.134 0.000 2.350 98 V HA 0.060 4.181 4.120 0.002 0.000 0.276 98 V C 0.941 177.009 176.094 -0.043 0.000 1.028 98 V CA -0.712 61.525 62.300 -0.106 0.000 0.860 98 V CB 1.893 33.522 31.823 -0.323 0.000 0.990 98 V HN 0.320 nan 8.190 nan 0.000 0.453 99 D N 7.680 128.060 120.400 -0.033 0.000 2.472 99 D HA 0.080 4.722 4.640 0.002 0.000 0.248 99 D C -1.509 174.507 176.300 -0.475 0.000 1.174 99 D CA -1.618 52.299 54.000 -0.139 0.000 0.883 99 D CB 1.786 42.563 40.800 -0.037 0.000 1.149 99 D HN 0.235 nan 8.370 nan 0.000 0.488 100 P HA -0.124 nan 4.420 nan 0.000 0.223 100 P C 0.938 177.900 177.300 -0.564 0.000 1.144 100 P CA 0.681 63.251 63.100 -0.882 0.000 0.783 100 P CB 0.293 31.638 31.700 -0.592 0.000 0.771 101 E N 0.582 120.568 120.200 -0.356 0.000 2.209 101 E HA -0.201 4.150 4.350 0.002 0.000 0.196 101 E C 1.443 177.902 176.600 -0.235 0.000 0.993 101 E CA 1.480 57.747 56.400 -0.221 0.000 0.819 101 E CB -1.057 28.550 29.700 -0.154 0.000 0.745 101 E HN 0.284 nan 8.360 nan 0.000 0.477 102 N N -0.956 117.544 118.700 -0.334 0.000 2.289 102 N HA -0.121 4.620 4.740 0.002 0.000 0.184 102 N C 0.993 176.414 175.510 -0.147 0.000 1.016 102 N CA 1.005 53.905 53.050 -0.250 0.000 0.872 102 N CB -0.162 38.166 38.487 -0.265 0.000 0.973 102 N HN 0.149 nan 8.380 nan 0.000 0.433 103 F N 1.076 120.953 119.950 -0.121 0.000 2.186 103 F HA 0.010 4.538 4.527 0.002 0.000 0.299 103 F C 2.161 177.903 175.800 -0.097 0.000 1.090 103 F CA 0.740 58.666 58.000 -0.123 0.000 1.307 103 F CB -0.510 38.396 39.000 -0.156 0.000 1.019 103 F HN -0.046 nan 8.300 nan 0.000 0.489 104 R N 0.104 120.645 120.500 0.068 0.000 2.075 104 R HA -0.075 4.266 4.340 0.002 0.000 0.232 104 R C 2.248 178.532 176.300 -0.027 0.000 1.126 104 R CA 1.078 57.188 56.100 0.016 0.000 0.963 104 R CB -0.652 29.638 30.300 -0.017 0.000 0.858 104 R HN 0.278 nan 8.270 nan 0.000 0.435 105 L N 0.430 121.592 121.223 -0.101 0.000 2.042 105 L HA -0.203 4.138 4.340 0.002 0.000 0.210 105 L C 2.375 179.213 176.870 -0.054 0.000 1.076 105 L CA 0.834 55.561 54.840 -0.189 0.000 0.749 105 L CB -0.483 41.340 42.059 -0.393 0.000 0.893 105 L HN 0.209 nan 8.230 nan 0.000 0.432 106 L N 0.308 121.531 121.223 -0.000 0.000 2.093 106 L HA -0.035 4.306 4.340 0.002 0.000 0.208 106 L C 2.338 179.210 176.870 0.003 0.000 1.085 106 L CA 2.004 56.861 54.840 0.027 0.000 0.755 106 L CB -1.127 40.960 42.059 0.047 0.000 0.904 106 L HN 0.119 nan 8.230 nan 0.000 0.435 107 G N -0.416 108.392 108.800 0.013 0.000 2.491 107 G HA2 -0.355 3.607 3.960 0.002 0.000 0.218 107 G HA3 -0.355 3.607 3.960 0.002 0.000 0.218 107 G C 1.459 176.385 174.900 0.043 0.000 1.180 107 G CA 0.950 46.064 45.100 0.022 0.000 0.774 107 G HN 0.462 nan 8.290 nan 0.000 0.562 108 N N 0.235 118.967 118.700 0.053 0.000 2.166 108 N HA -0.086 4.655 4.740 0.002 0.000 0.186 108 N C 2.338 177.897 175.510 0.083 0.000 1.019 108 N CA 1.021 54.119 53.050 0.079 0.000 0.856 108 N CB -0.528 38.006 38.487 0.079 0.000 0.993 108 N HN 0.198 nan 8.380 nan 0.000 0.426 109 V N 1.374 121.339 119.914 0.085 0.000 2.343 109 V HA -0.189 3.932 4.120 0.002 0.000 0.247 109 V C 2.372 178.474 176.094 0.014 0.000 1.051 109 V CA 1.059 63.407 62.300 0.080 0.000 1.036 109 V CB -0.571 31.313 31.823 0.102 0.000 0.654 109 V HN 0.210 nan 8.190 nan 0.000 0.451 110 L N 0.112 121.324 121.223 -0.019 0.000 2.013 110 L HA -0.164 4.177 4.340 0.002 0.000 0.212 110 L C 2.376 179.202 176.870 -0.074 0.000 1.073 110 L CA 1.997 56.793 54.840 -0.073 0.000 0.753 110 L CB -0.651 41.324 42.059 -0.139 0.000 0.890 110 L HN 0.135 nan 8.230 nan 0.000 0.432 111 V N -1.152 118.756 119.914 -0.011 0.000 2.332 111 V HA -0.366 3.755 4.120 0.002 0.000 0.248 111 V C 2.648 178.680 176.094 -0.103 0.000 1.055 111 V CA 1.934 64.234 62.300 0.000 0.000 1.038 111 V CB -0.805 31.121 31.823 0.172 0.000 0.651 111 V HN 0.669 nan 8.190 nan 0.000 0.450 112 C N -0.816 118.473 119.300 -0.019 0.000 2.425 112 C HA -0.096 4.365 4.460 0.002 0.000 0.277 112 C C 2.740 177.704 174.990 -0.043 0.000 1.280 112 C CA 0.787 59.800 59.018 -0.009 0.000 1.744 112 C CB -0.821 26.943 27.740 0.040 0.000 1.989 112 C HN 0.449 nan 8.230 nan 0.000 0.491 113 V N 0.856 120.731 119.914 -0.065 0.000 2.358 113 V HA -0.195 3.926 4.120 0.002 0.000 0.246 113 V C 2.327 178.369 176.094 -0.087 0.000 1.047 113 V CA 1.755 64.023 62.300 -0.053 0.000 1.035 113 V CB -0.571 31.201 31.823 -0.086 0.000 0.658 113 V HN 0.547 nan 8.190 nan 0.000 0.452 114 L N 0.145 121.211 121.223 -0.262 0.000 2.042 114 L HA -0.185 4.156 4.340 0.002 0.000 0.210 114 L C 2.709 179.294 176.870 -0.475 0.000 1.076 114 L CA 1.665 56.282 54.840 -0.372 0.000 0.749 114 L CB -0.796 40.878 42.059 -0.642 0.000 0.893 114 L HN 0.366 nan 8.230 nan 0.000 0.432 115 A N -0.703 121.698 122.820 -0.698 0.000 1.898 115 A HA -0.284 4.037 4.320 0.002 0.000 0.216 115 A C 2.122 179.690 177.584 -0.027 0.000 1.181 115 A CA 1.808 53.634 52.037 -0.352 0.000 0.620 115 A CB -0.903 18.032 19.000 -0.108 0.000 0.819 115 A HN 0.572 nan 8.150 nan 0.000 0.442 116 H N -1.799 117.210 119.070 -0.101 0.000 2.387 116 H HA -0.158 4.399 4.556 0.002 0.000 0.299 116 H C 2.098 177.356 175.328 -0.117 0.000 1.090 116 H CA 1.968 57.970 56.048 -0.076 0.000 1.332 116 H CB -0.126 29.595 29.762 -0.069 0.000 1.386 116 H HN 0.648 nan 8.280 nan 0.000 0.516 117 H N -1.330 117.746 119.070 0.009 0.000 2.343 117 H HA -0.071 4.486 4.556 0.002 0.000 0.303 117 H C 1.220 176.341 175.328 -0.345 0.000 1.068 117 H CA 1.359 57.273 56.048 -0.223 0.000 1.359 117 H CB 0.133 29.571 29.762 -0.540 0.000 1.402 117 H HN 0.403 nan 8.280 nan 0.000 0.515 118 F N 0.281 120.288 119.950 0.096 0.000 2.776 118 F HA 0.147 4.674 4.527 0.001 0.000 0.300 118 F C 2.015 177.868 175.800 0.088 0.000 1.116 118 F CA 0.504 58.555 58.000 0.086 0.000 1.375 118 F CB -0.059 39.006 39.000 0.108 0.000 1.109 118 F HN 0.233 nan 8.300 nan 0.000 0.585 119 G N 1.290 110.204 108.800 0.190 0.000 2.692 119 G HA2 -0.450 3.511 3.960 0.002 0.000 0.339 119 G HA3 -0.450 3.511 3.960 0.002 0.000 0.339 119 G C 1.671 176.682 174.900 0.185 0.000 1.226 119 G CA 0.988 46.166 45.100 0.131 0.000 0.979 119 G HN 0.180 nan 8.290 nan 0.000 0.549 120 K N 0.841 121.323 120.400 0.137 0.000 2.074 120 K HA -0.106 4.215 4.320 0.002 0.000 0.209 120 K C 2.351 179.032 176.600 0.136 0.000 1.048 120 K CA 1.821 58.178 56.287 0.115 0.000 0.926 120 K CB -0.455 32.097 32.500 0.086 0.000 0.713 120 K HN 0.739 nan 8.250 nan 0.000 0.444 121 E N -0.441 119.867 120.200 0.181 0.000 2.274 121 E HA -0.094 4.257 4.350 0.002 0.000 0.194 121 E C 0.072 176.773 176.600 0.168 0.000 0.996 121 E CA 0.008 56.501 56.400 0.154 0.000 0.840 121 E CB 0.022 29.826 29.700 0.173 0.000 0.772 121 E HN 0.074 nan 8.360 nan 0.000 0.491 122 F N 2.490 122.492 119.950 0.087 0.000 2.733 122 F HA 0.045 4.573 4.527 0.001 0.000 0.344 122 F C 0.462 176.301 175.800 0.066 0.000 1.179 122 F CA -0.255 57.788 58.000 0.071 0.000 1.316 122 F CB -0.597 38.469 39.000 0.111 0.000 1.577 122 F HN -0.211 nan 8.300 nan 0.000 0.591 123 T N 0.317 114.813 114.554 -0.097 0.000 2.748 123 T HA 0.133 4.485 4.350 0.002 0.000 0.304 123 T C -1.471 173.121 174.700 -0.181 0.000 1.041 123 T CA -1.263 60.783 62.100 -0.090 0.000 1.033 123 T CB 0.857 69.694 68.868 -0.053 0.000 0.995 123 T HN 0.109 nan 8.240 nan 0.000 0.536 124 P HA -0.026 nan 4.420 nan 0.000 0.215 124 P C -1.439 175.800 177.300 -0.101 0.000 1.157 124 P CA 1.325 64.377 63.100 -0.080 0.000 0.874 124 P CB -1.222 30.461 31.700 -0.028 0.000 0.790 125 P HA -0.094 nan 4.420 nan 0.000 0.217 125 P C 1.589 178.827 177.300 -0.103 0.000 1.150 125 P CA 1.020 64.076 63.100 -0.073 0.000 0.832 125 P CB -0.440 31.229 31.700 -0.052 0.000 0.787 126 V N -0.015 119.799 119.914 -0.167 0.000 2.427 126 V HA -0.245 3.876 4.120 0.002 0.000 0.248 126 V C 2.715 178.661 176.094 -0.246 0.000 1.051 126 V CA 1.809 64.003 62.300 -0.177 0.000 1.048 126 V CB -1.221 30.471 31.823 -0.218 0.000 0.666 126 V HN 0.197 nan 8.190 nan 0.000 0.456 127 Q N 0.277 119.769 119.800 -0.514 0.000 2.084 127 Q HA -0.218 4.123 4.340 0.002 0.000 0.202 127 Q C 2.261 178.259 176.000 -0.004 0.000 0.978 127 Q CA 2.024 57.617 55.803 -0.350 0.000 0.844 127 Q CB -0.285 28.302 28.738 -0.252 0.000 0.898 127 Q HN 0.603 nan 8.270 nan 0.000 0.426 128 A N 0.928 123.729 122.820 -0.032 0.000 1.908 128 A HA -0.164 4.157 4.320 0.002 0.000 0.218 128 A C 2.304 179.902 177.584 0.024 0.000 1.181 128 A CA 1.880 53.924 52.037 0.011 0.000 0.627 128 A CB -1.030 17.965 19.000 -0.008 0.000 0.818 128 A HN 0.590 nan 8.150 nan 0.000 0.445 129 A N -1.769 121.049 122.820 -0.004 0.000 1.898 129 A HA -0.069 4.252 4.320 0.002 0.000 0.216 129 A C 2.081 179.636 177.584 -0.047 0.000 1.181 129 A CA 1.502 53.508 52.037 -0.051 0.000 0.620 129 A CB -0.770 18.163 19.000 -0.111 0.000 0.819 129 A HN 0.579 nan 8.150 nan 0.000 0.442 130 Y N 0.247 120.577 120.300 0.050 0.000 2.352 130 Y HA -0.179 4.372 4.550 0.002 0.000 0.292 130 Y C 2.786 178.762 175.900 0.128 0.000 1.136 130 Y CA 1.627 59.808 58.100 0.135 0.000 1.227 130 Y CB 0.030 38.655 38.460 0.275 0.000 0.991 130 Y HN 0.331 nan 8.280 nan 0.000 0.545 131 Q N 0.368 120.301 119.800 0.223 0.000 2.119 131 Q HA -0.165 4.176 4.340 0.002 0.000 0.201 131 Q C 1.957 178.020 176.000 0.105 0.000 0.972 131 Q CA 1.255 57.154 55.803 0.160 0.000 0.847 131 Q CB -0.214 28.596 28.738 0.120 0.000 0.903 131 Q HN 0.519 nan 8.270 nan 0.000 0.433 132 K N 0.044 120.483 120.400 0.065 0.000 2.097 132 K HA -0.054 4.267 4.320 0.002 0.000 0.205 132 K C 2.211 178.821 176.600 0.017 0.000 1.050 132 K CA 0.999 57.304 56.287 0.031 0.000 0.938 132 K CB 0.002 32.505 32.500 0.006 0.000 0.718 132 K HN -0.017 nan 8.250 nan 0.000 0.442 133 V N 1.062 120.977 119.914 0.002 0.000 2.307 133 V HA -0.197 3.924 4.120 0.002 0.000 0.245 133 V C 2.259 178.398 176.094 0.074 0.000 1.045 133 V CA 1.382 63.669 62.300 -0.023 0.000 1.024 133 V CB -0.217 31.540 31.823 -0.111 0.000 0.651 133 V HN 0.070 nan 8.190 nan 0.000 0.449 134 V N 0.193 120.215 119.914 0.179 0.000 2.490 134 V HA -0.233 3.888 4.120 0.002 0.000 0.250 134 V C 2.609 178.767 176.094 0.108 0.000 1.061 134 V CA 1.949 64.376 62.300 0.212 0.000 1.064 134 V CB -0.823 31.125 31.823 0.208 0.000 0.670 134 V HN 0.563 nan 8.190 nan 0.000 0.461 135 A N 0.144 123.009 122.820 0.075 0.000 1.929 135 A HA 0.015 4.336 4.320 0.002 0.000 0.216 135 A C 2.402 179.998 177.584 0.019 0.000 1.176 135 A CA 1.590 53.654 52.037 0.044 0.000 0.628 135 A CB -1.046 17.978 19.000 0.040 0.000 0.816 135 A HN 0.501 nan 8.150 nan 0.000 0.444 136 G N -0.269 108.537 108.800 0.010 0.000 2.446 136 G HA2 -0.151 3.810 3.960 0.002 0.000 0.217 136 G HA3 -0.151 3.810 3.960 0.002 0.000 0.217 136 G C 1.527 176.409 174.900 -0.031 0.000 1.168 136 G CA 1.324 46.417 45.100 -0.012 0.000 0.771 136 G HN 0.292 nan 8.290 nan 0.000 0.551 137 V N 1.637 121.524 119.914 -0.045 0.000 2.287 137 V HA -0.166 3.955 4.120 0.002 0.000 0.248 137 V C 3.358 179.315 176.094 -0.228 0.000 1.053 137 V CA 2.151 64.365 62.300 -0.143 0.000 1.027 137 V CB -0.955 30.806 31.823 -0.102 0.000 0.646 137 V HN 0.493 nan 8.190 nan 0.000 0.447 138 A N 0.151 122.901 122.820 -0.116 0.000 1.908 138 A HA -0.301 4.021 4.320 0.002 0.000 0.218 138 A C 2.041 179.598 177.584 -0.046 0.000 1.181 138 A CA 2.430 54.416 52.037 -0.084 0.000 0.627 138 A CB -0.928 18.105 19.000 0.054 0.000 0.818 138 A HN 0.701 nan 8.150 nan 0.000 0.445 139 N N -0.162 118.526 118.700 -0.019 0.000 2.166 139 N HA -0.064 4.677 4.740 0.002 0.000 0.186 139 N C 1.884 177.408 175.510 0.024 0.000 1.019 139 N CA 1.013 54.070 53.050 0.012 0.000 0.856 139 N CB -0.220 38.274 38.487 0.011 0.000 0.993 139 N HN 0.515 nan 8.380 nan 0.000 0.426 140 A N 0.850 123.658 122.820 -0.020 0.000 1.968 140 A HA 0.002 4.323 4.320 0.002 0.000 0.217 140 A C 2.056 179.658 177.584 0.029 0.000 1.169 140 A CA 0.742 52.795 52.037 0.027 0.000 0.638 140 A CB -0.468 18.578 19.000 0.077 0.000 0.812 140 A HN 0.180 nan 8.150 nan 0.000 0.446 141 L N -1.011 120.100 121.223 -0.188 0.000 2.201 141 L HA -0.123 4.218 4.340 0.002 0.000 0.212 141 L C 2.676 179.598 176.870 0.088 0.000 1.105 141 L CA 0.894 55.550 54.840 -0.306 0.000 0.775 141 L CB -0.216 41.184 42.059 -1.098 0.000 0.913 141 L HN 0.447 nan 8.230 nan 0.000 0.440 142 A N -2.116 120.780 122.820 0.128 0.000 2.238 142 A HA -0.113 4.208 4.320 0.002 0.000 0.210 142 A C 2.058 179.796 177.584 0.257 0.000 1.179 142 A CA 0.069 52.176 52.037 0.116 0.000 0.827 142 A CB -0.675 18.299 19.000 -0.042 0.000 0.856 142 A HN 0.430 nan 8.150 nan 0.000 0.488 143 H N 0.463 119.627 119.070 0.156 0.000 2.387 143 H HA -0.035 4.522 4.556 0.002 0.000 0.299 143 H C 0.572 176.008 175.328 0.180 0.000 1.090 143 H CA 1.378 57.507 56.048 0.135 0.000 1.332 143 H CB 0.249 30.066 29.762 0.092 0.000 1.386 143 H HN 0.179 nan 8.280 nan 0.000 0.516 144 K N 0.736 121.212 120.400 0.127 0.000 2.410 144 K HA 0.022 4.343 4.320 0.002 0.000 0.200 144 K C -0.556 176.081 176.600 0.061 0.000 1.023 144 K CA -0.229 56.075 56.287 0.027 0.000 1.149 144 K CB -0.335 32.203 32.500 0.063 0.000 0.859 144 K HN 0.222 nan 8.250 nan 0.000 0.514 145 Y N 1.752 122.027 120.300 -0.042 0.000 2.411 145 Y HA 0.030 4.581 4.550 0.002 0.000 0.333 145 Y C 1.153 177.006 175.900 -0.078 0.000 1.186 145 Y CA 0.121 58.155 58.100 -0.109 0.000 1.381 145 Y CB 0.417 38.851 38.460 -0.044 0.000 1.273 145 Y HN 0.302 nan 8.280 nan 0.000 0.546 146 H N 0.000 119.127 119.070 0.095 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.081 56.048 0.054 0.000 1.023 146 H CB 0.000 29.767 29.762 0.008 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496