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 3hg9_1_A DATA FIRST_RESID 9 DATA SEQUENCE LAEVDTLARS LLLYRSRLAE YAHANPGFSG SPADSALGLP AWFRKPVRLQ DATA SEQUENCE GYIAAGTSYA FIASPPAGLA AAVDTGTESD LVGVRRNGQL VTRRLGATAI DATA SEQUENCE ALPAPIPEGA VVAVKEGHH 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.877 176.870 0.011 0.000 1.165 9 L CA 0.000 54.845 54.840 0.009 0.000 0.813 9 L CB 0.000 42.064 42.059 0.008 0.000 0.961 10 A N 0.993 123.820 122.820 0.013 0.000 2.316 10 A HA 0.568 4.890 4.320 0.002 0.000 0.324 10 A C -0.269 177.326 177.584 0.019 0.000 1.375 10 A CA 0.131 52.177 52.037 0.015 0.000 0.882 10 A CB 0.561 19.570 19.000 0.014 0.000 1.152 10 A HN 0.292 nan 8.150 nan 0.000 0.512 11 E N 2.463 122.675 120.200 0.020 0.000 4.044 11 E HA 0.247 4.598 4.350 0.002 0.000 0.216 11 E C 0.512 177.129 176.600 0.029 0.000 1.104 11 E CA -0.097 56.318 56.400 0.024 0.000 1.383 11 E CB 0.292 30.005 29.700 0.022 0.000 1.195 11 E HN 0.519 nan 8.360 nan 0.000 0.442 12 V N -1.359 118.572 119.914 0.029 0.000 3.383 12 V HA -0.097 4.024 4.120 0.002 0.000 0.272 12 V C 1.167 177.286 176.094 0.041 0.000 1.181 12 V CA 1.003 63.324 62.300 0.034 0.000 1.171 12 V CB -0.413 31.429 31.823 0.031 0.000 0.800 12 V HN 0.229 nan 8.190 nan 0.000 0.515 13 D N 1.698 122.121 120.400 0.039 0.000 2.104 13 D HA -0.130 4.511 4.640 0.002 0.000 0.194 13 D C 2.301 178.633 176.300 0.052 0.000 0.994 13 D CA 2.177 56.203 54.000 0.043 0.000 0.830 13 D CB -0.518 40.305 40.800 0.038 0.000 0.959 13 D HN 0.496 nan 8.370 nan 0.000 0.452 14 T N 0.508 115.095 114.554 0.055 0.000 2.962 14 T HA -0.088 4.263 4.350 0.002 0.000 0.270 14 T C 1.738 176.495 174.700 0.095 0.000 1.088 14 T CA 0.352 62.496 62.100 0.074 0.000 1.127 14 T CB -0.105 68.806 68.868 0.071 0.000 0.883 14 T HN 0.033 nan 8.240 nan 0.000 0.493 15 L N 1.075 122.345 121.223 0.077 0.000 2.209 15 L HA 0.376 4.717 4.340 0.002 0.000 0.207 15 L C 2.482 179.403 176.870 0.084 0.000 1.094 15 L CA 1.068 55.958 54.840 0.083 0.000 0.790 15 L CB -0.880 41.213 42.059 0.057 0.000 0.932 15 L HN 0.172 nan 8.230 nan 0.000 0.447 16 A N -0.324 122.539 122.820 0.072 0.000 1.873 16 A HA -0.195 4.126 4.320 0.002 0.000 0.215 16 A C 2.368 179.997 177.584 0.075 0.000 1.186 16 A CA 1.578 53.657 52.037 0.070 0.000 0.616 16 A CB -0.470 18.565 19.000 0.059 0.000 0.823 16 A HN 0.378 nan 8.150 nan 0.000 0.442 17 R N 0.310 120.853 120.500 0.072 0.000 2.096 17 R HA -0.053 4.288 4.340 0.002 0.000 0.235 17 R C 2.502 178.840 176.300 0.062 0.000 1.127 17 R CA 1.700 57.836 56.100 0.061 0.000 0.968 17 R CB -0.583 29.753 30.300 0.058 0.000 0.861 17 R HN 0.542 nan 8.270 nan 0.000 0.440 18 S N 0.620 116.388 115.700 0.113 0.000 2.368 18 S HA -0.130 4.341 4.470 0.002 0.000 0.225 18 S C 1.814 176.516 174.600 0.170 0.000 1.030 18 S CA 1.153 59.453 58.200 0.167 0.000 0.999 18 S CB -0.329 63.071 63.200 0.333 0.000 0.844 18 S HN 0.290 nan 8.310 nan 0.000 0.459 19 L N 1.186 122.499 121.223 0.151 0.000 2.017 19 L HA -0.095 4.247 4.340 0.002 0.000 0.208 19 L C 2.077 179.049 176.870 0.170 0.000 1.073 19 L CA 1.364 56.306 54.840 0.171 0.000 0.745 19 L CB -0.229 41.907 42.059 0.128 0.000 0.894 19 L HN 0.305 nan 8.230 nan 0.000 0.432 20 L N -1.024 120.259 121.223 0.100 0.000 2.044 20 L HA -0.222 4.119 4.340 0.002 0.000 0.205 20 L C 2.526 179.411 176.870 0.024 0.000 1.075 20 L CA 1.008 55.885 54.840 0.061 0.000 0.747 20 L CB -0.548 41.536 42.059 0.042 0.000 0.903 20 L HN 0.323 nan 8.230 nan 0.000 0.435 21 L N -0.783 120.433 121.223 -0.011 0.000 2.021 21 L HA -0.337 4.004 4.340 0.002 0.000 0.215 21 L C 2.622 179.456 176.870 -0.060 0.000 1.074 21 L CA 1.971 56.754 54.840 -0.096 0.000 0.760 21 L CB -0.539 41.377 42.059 -0.238 0.000 0.889 21 L HN 0.169 nan 8.230 nan 0.000 0.433 22 Y N 0.182 120.414 120.300 -0.113 0.000 2.200 22 Y HA -0.241 4.310 4.550 0.001 0.000 0.290 22 Y C 2.844 178.745 175.900 0.002 0.000 1.137 22 Y CA 2.024 60.107 58.100 -0.029 0.000 1.163 22 Y CB -0.290 38.216 38.460 0.076 0.000 0.988 22 Y HN 0.173 nan 8.280 nan 0.000 0.518 23 R N -0.506 120.015 120.500 0.034 0.000 2.105 23 R HA -0.185 4.156 4.340 0.002 0.000 0.239 23 R C 2.589 178.844 176.300 -0.076 0.000 1.135 23 R CA 1.476 57.551 56.100 -0.041 0.000 0.967 23 R CB -0.601 29.722 30.300 0.038 0.000 0.861 23 R HN 0.374 nan 8.270 nan 0.000 0.442 24 S N 0.114 115.781 115.700 -0.055 0.000 2.353 24 S HA -0.122 4.349 4.470 0.002 0.000 0.222 24 S C 1.865 176.428 174.600 -0.062 0.000 1.035 24 S CA 1.172 59.340 58.200 -0.053 0.000 1.025 24 S CB -0.078 63.094 63.200 -0.047 0.000 0.902 24 S HN 0.355 nan 8.310 nan 0.000 0.440 25 R N 0.832 121.280 120.500 -0.086 0.000 2.189 25 R HA 0.173 4.514 4.340 0.002 0.000 0.218 25 R C 2.240 178.513 176.300 -0.044 0.000 1.074 25 R CA 0.324 56.391 56.100 -0.056 0.000 0.991 25 R CB -1.132 29.131 30.300 -0.060 0.000 0.883 25 R HN 0.452 nan 8.270 nan 0.000 0.457 26 L N 0.230 121.358 121.223 -0.159 0.000 1.994 26 L HA -0.142 4.199 4.340 0.002 0.000 0.208 26 L C 2.462 179.324 176.870 -0.013 0.000 1.071 26 L CA 1.503 56.248 54.840 -0.159 0.000 0.745 26 L CB -0.617 41.282 42.059 -0.268 0.000 0.892 26 L HN 0.156 nan 8.230 nan 0.000 0.431 27 A N -0.064 122.747 122.820 -0.015 0.000 1.865 27 A HA -0.257 4.065 4.320 0.002 0.000 0.217 27 A C 2.016 179.647 177.584 0.078 0.000 1.191 27 A CA 1.845 53.899 52.037 0.028 0.000 0.623 27 A CB -0.621 18.378 19.000 -0.001 0.000 0.826 27 A HN 0.487 nan 8.150 nan 0.000 0.444 28 E N -2.010 118.222 120.200 0.053 0.000 2.331 28 E HA -0.206 4.145 4.350 0.002 0.000 0.199 28 E C 1.662 178.342 176.600 0.133 0.000 1.008 28 E CA 1.228 57.666 56.400 0.064 0.000 0.843 28 E CB -0.217 29.491 29.700 0.012 0.000 0.761 28 E HN 0.811 nan 8.360 nan 0.000 0.507 29 Y N 0.926 121.235 120.300 0.015 0.000 2.201 29 Y HA 0.008 4.560 4.550 0.003 0.000 0.292 29 Y C 2.252 178.183 175.900 0.053 0.000 1.119 29 Y CA 0.862 58.974 58.100 0.019 0.000 1.127 29 Y CB -0.663 37.797 38.460 0.002 0.000 1.019 29 Y HN -0.032 nan 8.280 nan 0.000 0.514 30 A N 0.396 123.451 122.820 0.393 0.000 1.894 30 A HA -0.379 3.943 4.320 0.002 0.000 0.220 30 A C 2.294 179.982 177.584 0.175 0.000 1.237 30 A CA 2.325 54.521 52.037 0.264 0.000 0.660 30 A CB -1.817 17.283 19.000 0.167 0.000 0.835 30 A HN 0.748 nan 8.150 nan 0.000 0.461 31 H N -0.794 118.318 119.070 0.070 0.000 2.472 31 H HA -0.170 4.387 4.556 0.002 0.000 0.296 31 H C 1.826 177.159 175.328 0.008 0.000 1.120 31 H CA 1.734 57.799 56.048 0.028 0.000 1.250 31 H CB 0.023 29.791 29.762 0.011 0.000 1.366 31 H HN 0.503 nan 8.280 nan 0.000 0.524 32 A N -0.615 122.215 122.820 0.017 0.000 2.419 32 A HA 0.129 4.450 4.320 0.002 0.000 0.233 32 A C 0.427 177.970 177.584 -0.069 0.000 1.217 32 A CA -0.387 51.613 52.037 -0.061 0.000 0.944 32 A CB 0.497 19.441 19.000 -0.092 0.000 1.025 32 A HN 0.246 nan 8.150 nan 0.000 0.524 33 N N 2.333 121.045 118.700 0.019 0.000 2.898 33 N HA 0.247 4.989 4.740 0.002 0.000 0.245 33 N C -2.954 172.635 175.510 0.132 0.000 1.185 33 N CA -0.975 52.121 53.050 0.077 0.000 0.879 33 N CB 1.568 40.169 38.487 0.190 0.000 1.157 33 N HN 0.295 nan 8.380 nan 0.000 0.503 34 P HA 0.036 nan 4.420 nan 0.000 0.275 34 P C 0.685 178.049 177.300 0.105 0.000 1.270 34 P CA 0.196 63.329 63.100 0.055 0.000 0.791 34 P CB 0.507 32.208 31.700 0.001 0.000 1.089 35 G N -0.339 108.511 108.800 0.083 0.000 2.359 35 G HA2 -0.228 3.733 3.960 0.002 0.000 0.278 35 G HA3 -0.228 3.733 3.960 0.002 0.000 0.278 35 G C -0.401 174.603 174.900 0.173 0.000 0.872 35 G CA 0.414 45.569 45.100 0.092 0.000 1.185 35 G HN 0.589 nan 8.290 nan 0.000 0.474 36 F N -0.065 119.881 119.950 -0.006 0.000 2.650 36 F HA 0.722 5.252 4.527 0.003 0.000 0.320 36 F C -0.320 175.429 175.800 -0.084 0.000 1.091 36 F CA -0.759 57.227 58.000 -0.024 0.000 0.962 36 F CB 2.003 41.007 39.000 0.007 0.000 1.363 36 F HN 0.167 nan 8.300 nan 0.000 0.482 37 S N 1.974 116.678 115.700 -1.660 0.000 2.382 37 S HA 0.599 5.070 4.470 0.002 0.000 0.228 37 S C -0.457 173.118 174.600 -1.708 0.000 0.996 37 S CA -0.410 56.906 58.200 -1.473 0.000 1.094 37 S CB 0.803 63.636 63.200 -0.612 0.000 1.209 37 S HN 1.155 nan 8.310 nan 0.000 0.420 38 G N 0.912 108.638 108.800 -1.790 0.000 3.195 38 G HA2 0.727 4.688 3.960 0.002 0.000 0.217 38 G HA3 0.727 4.688 3.960 0.002 0.000 0.217 38 G C -0.779 174.045 174.900 -0.126 0.000 1.166 38 G CA -0.819 43.889 45.100 -0.653 0.000 0.812 38 G HN 0.584 nan 8.290 nan 0.000 0.617 39 S N 1.338 117.107 115.700 0.115 0.000 2.701 39 S HA 0.308 4.780 4.470 0.002 0.000 0.228 39 S C -1.754 172.887 174.600 0.068 0.000 0.948 39 S CA -0.466 57.802 58.200 0.113 0.000 1.129 39 S CB 1.477 64.779 63.200 0.170 0.000 1.352 39 S HN 0.375 nan 8.310 nan 0.000 0.446 40 P HA -0.319 nan 4.420 nan 0.000 0.234 40 P C 0.473 177.765 177.300 -0.014 0.000 1.128 40 P CA 2.397 65.384 63.100 -0.189 0.000 0.920 40 P CB -0.140 31.049 31.700 -0.851 0.000 0.726 41 A N -3.479 119.363 122.820 0.036 0.000 2.435 41 A HA -0.008 4.313 4.320 0.002 0.000 0.686 41 A C 0.419 178.060 177.584 0.094 0.000 0.140 41 A CA 0.209 52.289 52.037 0.072 0.000 0.030 41 A CB -1.163 17.879 19.000 0.070 0.000 3.972 41 A HN -0.006 nan 8.150 nan 0.000 0.548 42 D N 0.237 120.693 120.400 0.093 0.000 2.277 42 D HA 0.180 4.821 4.640 0.002 0.000 0.209 42 D C 1.416 177.771 176.300 0.091 0.000 0.970 42 D CA 1.449 55.517 54.000 0.113 0.000 0.874 42 D CB 0.034 40.893 40.800 0.098 0.000 0.982 42 D HN 0.864 nan 8.370 nan 0.000 0.504 43 S N -0.663 115.077 115.700 0.066 0.000 2.579 43 S HA 0.321 4.792 4.470 0.002 0.000 0.275 43 S C 1.161 175.817 174.600 0.093 0.000 1.345 43 S CA 0.566 58.801 58.200 0.059 0.000 1.031 43 S CB 1.001 64.223 63.200 0.037 0.000 0.892 43 S HN 0.401 nan 8.310 nan 0.000 0.529 44 A N 3.101 125.971 122.820 0.083 0.000 3.244 44 A HA -0.162 4.159 4.320 0.002 0.000 0.233 44 A C 1.524 179.223 177.584 0.192 0.000 0.701 44 A CA 1.097 53.206 52.037 0.121 0.000 1.381 44 A CB -2.374 16.765 19.000 0.231 0.000 1.208 44 A HN 0.837 nan 8.150 nan 0.000 0.685 45 L N -1.137 120.223 121.223 0.230 0.000 2.109 45 L HA 0.274 4.615 4.340 0.002 0.000 0.207 45 L C 2.181 179.109 176.870 0.096 0.000 1.086 45 L CA 1.552 56.523 54.840 0.219 0.000 0.760 45 L CB -0.363 41.783 42.059 0.144 0.000 0.910 45 L HN 1.686 nan 8.230 nan 0.000 0.437 46 G N 0.108 108.938 108.800 0.050 0.000 2.157 46 G HA2 -0.225 3.737 3.960 0.002 0.000 0.239 46 G HA3 -0.225 3.737 3.960 0.002 0.000 0.239 46 G C 0.124 175.006 174.900 -0.031 0.000 0.982 46 G CA 0.087 45.188 45.100 0.001 0.000 0.650 46 G HN 0.204 nan 8.290 nan 0.000 0.527 47 L N -1.582 119.635 121.223 -0.011 0.000 2.490 47 L HA 0.567 4.908 4.340 0.002 0.000 0.274 47 L C -0.142 176.633 176.870 -0.158 0.000 1.201 47 L CA -1.322 53.484 54.840 -0.056 0.000 0.869 47 L CB -1.023 41.104 42.059 0.113 0.000 1.123 47 L HN -0.074 nan 8.230 nan 0.000 0.484 48 P HA -0.401 nan 4.420 nan 0.000 0.233 48 P C 1.057 178.079 177.300 -0.464 0.000 1.141 48 P CA 3.401 66.095 63.100 -0.676 0.000 0.951 48 P CB 0.117 30.731 31.700 -1.810 0.000 0.778 49 A N -4.207 118.416 122.820 -0.328 0.000 2.548 49 A HA -0.156 4.165 4.320 0.002 0.000 0.206 49 A C 1.637 179.227 177.584 0.009 0.000 0.644 49 A CA 0.831 52.809 52.037 -0.098 0.000 1.642 49 A CB -2.609 16.376 19.000 -0.025 0.000 1.176 49 A HN 0.404 nan 8.150 nan 0.000 0.667 50 W N -0.598 120.765 121.300 0.106 0.000 2.699 50 W HA 0.426 5.086 4.660 -0.000 0.000 0.249 50 W C 0.586 177.191 176.519 0.142 0.000 1.280 50 W CA 0.599 58.002 57.345 0.097 0.000 1.345 50 W CB -0.498 29.012 29.460 0.083 0.000 1.128 50 W HN 0.581 nan 8.180 nan 0.000 0.642 51 F N 3.953 123.834 119.950 -0.114 0.000 2.411 51 F HA 0.481 5.008 4.527 0.001 0.000 0.355 51 F C 0.140 175.919 175.800 -0.034 0.000 1.117 51 F CA -1.384 56.554 58.000 -0.102 0.000 1.139 51 F CB 0.650 39.251 39.000 -0.666 0.000 1.120 51 F HN -0.292 nan 8.300 nan 0.000 0.493 52 R N 5.462 125.624 120.500 -0.564 0.000 2.320 52 R HA 0.168 4.509 4.340 0.002 0.000 0.319 52 R C -0.608 175.211 176.300 -0.802 0.000 0.969 52 R CA -0.899 54.897 56.100 -0.506 0.000 0.857 52 R CB 1.481 31.669 30.300 -0.186 0.000 1.160 52 R HN 0.520 nan 8.270 nan 0.000 0.491 53 K N 4.435 124.357 120.400 -0.796 0.000 2.338 53 K HA 0.170 4.492 4.320 0.002 0.000 0.290 53 K C -2.257 174.105 176.600 -0.397 0.000 1.069 53 K CA -1.772 54.084 56.287 -0.718 0.000 0.941 53 K CB 0.627 32.854 32.500 -0.455 0.000 1.023 53 K HN 0.189 nan 8.250 nan 0.000 0.477 54 P HA -0.044 nan 4.420 nan 0.000 0.257 54 P C -0.423 176.762 177.300 -0.191 0.000 1.269 54 P CA -0.164 62.819 63.100 -0.195 0.000 1.122 54 P CB 0.160 31.782 31.700 -0.131 0.000 1.285 55 V N 5.799 125.612 119.914 -0.169 0.000 2.814 55 V HA -0.222 3.899 4.120 0.002 0.000 0.298 55 V C 1.661 177.681 176.094 -0.125 0.000 1.195 55 V CA 1.666 63.882 62.300 -0.140 0.000 1.323 55 V CB -0.709 31.056 31.823 -0.096 0.000 0.842 55 V HN 0.888 nan 8.190 nan 0.000 0.494 56 R N 2.084 122.501 120.500 -0.138 0.000 2.148 56 R HA -0.110 4.231 4.340 0.002 0.000 0.372 56 R C -0.102 176.094 176.300 -0.174 0.000 0.246 56 R CA 0.234 56.265 56.100 -0.114 0.000 1.421 56 R CB -1.306 28.954 30.300 -0.066 0.000 1.823 56 R HN 0.495 nan 8.270 nan 0.000 0.207 57 L N 3.273 124.349 121.223 -0.245 0.000 2.270 57 L HA 0.369 4.710 4.340 0.002 0.000 0.286 57 L C -0.146 176.424 176.870 -0.500 0.000 1.059 57 L CA -0.173 54.460 54.840 -0.345 0.000 0.839 57 L CB 0.964 42.805 42.059 -0.363 0.000 1.221 57 L HN 0.233 nan 8.230 nan 0.000 0.431 58 Q N 2.362 121.799 119.800 -0.604 0.000 2.297 58 Q HA 0.759 5.100 4.340 0.002 0.000 0.269 58 Q C -0.318 175.494 176.000 -0.314 0.000 1.051 58 Q CA -0.811 54.629 55.803 -0.605 0.000 0.869 58 Q CB 2.496 30.672 28.738 -0.938 0.000 1.346 58 Q HN 0.671 nan 8.270 nan 0.000 0.457 59 G N 0.133 108.995 108.800 0.104 0.000 2.660 59 G HA2 0.567 4.528 3.960 0.002 0.000 0.294 59 G HA3 0.567 4.528 3.960 0.002 0.000 0.294 59 G C -2.337 172.800 174.900 0.396 0.000 1.369 59 G CA -0.272 45.023 45.100 0.324 0.000 0.912 59 G HN 0.440 nan 8.290 nan 0.000 0.479 60 Y N 0.775 121.222 120.300 0.245 0.000 2.323 60 Y HA 0.530 5.082 4.550 0.003 0.000 0.322 60 Y C -0.891 175.075 175.900 0.111 0.000 1.133 60 Y CA -0.878 57.293 58.100 0.120 0.000 1.093 60 Y CB 1.378 39.885 38.460 0.078 0.000 1.203 60 Y HN 0.515 nan 8.280 nan 0.000 0.427 61 I N 5.711 125.976 120.570 -0.509 0.000 2.325 61 I HA 0.677 4.848 4.170 0.002 0.000 0.291 61 I C -0.186 175.501 176.117 -0.715 0.000 1.019 61 I CA -0.295 60.768 61.300 -0.395 0.000 1.302 61 I CB 1.211 39.026 38.000 -0.307 0.000 1.401 61 I HN 0.717 nan 8.210 nan 0.000 0.485 62 A N 4.899 127.624 122.820 -0.159 0.000 2.359 62 A HA 0.739 5.061 4.320 0.002 0.000 0.303 62 A C 0.756 178.376 177.584 0.058 0.000 1.066 62 A CA 0.081 52.118 52.037 0.000 0.000 0.730 62 A CB 1.355 20.548 19.000 0.321 0.000 1.211 62 A HN 1.206 nan 8.150 nan 0.000 0.439 63 A N 1.749 124.570 122.820 0.001 0.000 3.371 63 A HA 0.159 4.480 4.320 0.002 0.000 0.235 63 A C 2.047 179.639 177.584 0.013 0.000 0.430 63 A CA 2.547 54.593 52.037 0.015 0.000 1.104 63 A CB -1.778 17.249 19.000 0.045 0.000 1.350 63 A HN 3.245 nan 8.150 nan 0.000 0.660 64 G N -4.169 104.645 108.800 0.023 0.000 2.873 64 G HA2 0.619 4.581 3.960 0.002 0.000 0.507 64 G HA3 0.619 4.581 3.960 0.002 0.000 0.507 64 G C -0.164 174.766 174.900 0.049 0.000 1.440 64 G CA 0.395 45.517 45.100 0.036 0.000 1.016 64 G HN 2.414 nan 8.290 nan 0.000 0.615 65 T N 0.571 115.145 114.554 0.034 0.000 3.577 65 T HA 0.110 4.462 4.350 0.002 0.000 0.278 65 T C 0.018 174.696 174.700 -0.038 0.000 0.679 65 T CA -0.177 61.904 62.100 -0.032 0.000 0.971 65 T CB -0.904 67.942 68.868 -0.036 0.000 1.365 65 T HN 1.436 nan 8.240 nan 0.000 0.468 66 S N 2.803 118.454 115.700 -0.081 0.000 2.523 66 S HA 0.580 5.051 4.470 0.002 0.000 0.275 66 S C -0.493 174.062 174.600 -0.075 0.000 1.281 66 S CA -0.504 57.697 58.200 0.002 0.000 1.050 66 S CB 0.336 63.529 63.200 -0.012 0.000 0.937 66 S HN 0.521 nan 8.310 nan 0.000 0.492 67 Y N 0.807 121.187 120.300 0.134 0.000 2.331 67 Y HA 0.584 5.135 4.550 0.002 0.000 0.334 67 Y C 0.156 176.249 175.900 0.321 0.000 0.960 67 Y CA -0.855 57.368 58.100 0.206 0.000 1.130 67 Y CB 1.501 40.091 38.460 0.216 0.000 1.164 67 Y HN 0.754 nan 8.280 nan 0.000 0.458 68 A N 4.917 127.997 122.820 0.434 0.000 2.331 68 A HA 0.896 5.217 4.320 0.002 0.000 0.320 68 A C -1.269 176.589 177.584 0.457 0.000 1.138 68 A CA -0.584 51.704 52.037 0.417 0.000 0.790 68 A CB 0.400 19.591 19.000 0.319 0.000 1.206 68 A HN 0.712 nan 8.150 nan 0.000 0.470 69 F N -0.003 120.064 119.950 0.196 0.000 2.662 69 F HA 0.828 5.357 4.527 0.003 0.000 0.312 69 F C -1.114 174.734 175.800 0.080 0.000 1.113 69 F CA -1.300 56.775 58.000 0.125 0.000 0.951 69 F CB 1.562 40.626 39.000 0.106 0.000 1.344 69 F HN 0.299 nan 8.300 nan 0.000 0.462 70 I N 2.281 122.991 120.570 0.234 0.000 2.476 70 I HA 0.349 4.520 4.170 0.002 0.000 0.281 70 I C 0.589 176.809 176.117 0.172 0.000 1.040 70 I CA -0.850 60.520 61.300 0.116 0.000 1.094 70 I CB 1.864 39.901 38.000 0.062 0.000 1.219 70 I HN 1.024 nan 8.210 nan 0.000 0.450 71 A N 3.788 126.720 122.820 0.188 0.000 1.972 71 A HA -0.102 4.219 4.320 0.002 0.000 0.219 71 A C 1.527 179.159 177.584 0.081 0.000 1.169 71 A CA 1.503 53.635 52.037 0.158 0.000 0.635 71 A CB 0.014 19.116 19.000 0.170 0.000 0.810 71 A HN 0.571 nan 8.150 nan 0.000 0.446 72 S N 0.796 116.531 115.700 0.058 0.000 2.256 72 S HA 0.406 4.878 4.470 0.002 0.000 0.210 72 S C -2.788 171.832 174.600 0.033 0.000 1.329 72 S CA -1.415 56.807 58.200 0.037 0.000 1.267 72 S CB 0.041 63.256 63.200 0.025 0.000 1.086 72 S HN 0.298 nan 8.310 nan 0.000 0.468 73 P HA 0.395 nan 4.420 nan 0.000 0.281 73 P C -2.757 174.561 177.300 0.030 0.000 1.252 73 P CA -1.363 61.761 63.100 0.041 0.000 0.778 73 P CB -0.148 31.586 31.700 0.056 0.000 0.895 74 P HA 0.052 nan 4.420 nan 0.000 0.261 74 P C 0.089 177.403 177.300 0.023 0.000 1.173 74 P CA 0.378 63.490 63.100 0.021 0.000 0.760 74 P CB 0.200 31.912 31.700 0.020 0.000 0.783 75 A N 3.087 125.919 122.820 0.019 0.000 2.492 75 A HA 0.429 4.751 4.320 0.002 0.000 0.236 75 A C 1.637 179.233 177.584 0.019 0.000 1.078 75 A CA 0.699 52.747 52.037 0.018 0.000 0.773 75 A CB -0.852 18.156 19.000 0.014 0.000 1.023 75 A HN 0.886 nan 8.150 nan 0.000 0.504 76 G N -0.267 108.544 108.800 0.019 0.000 2.268 76 G HA2 -0.236 3.725 3.960 0.002 0.000 0.240 76 G HA3 -0.236 3.725 3.960 0.002 0.000 0.240 76 G C 0.880 175.795 174.900 0.025 0.000 1.010 76 G CA 0.857 45.969 45.100 0.019 0.000 0.618 76 G HN 1.463 nan 8.290 nan 0.000 0.516 77 L N 1.380 122.622 121.223 0.030 0.000 2.095 77 L HA 0.626 4.967 4.340 0.002 0.000 0.204 77 L C 3.097 179.992 176.870 0.042 0.000 1.080 77 L CA 2.608 57.471 54.840 0.039 0.000 0.759 77 L CB -0.810 41.274 42.059 0.043 0.000 0.914 77 L HN 0.704 nan 8.230 nan 0.000 0.439 78 A N 0.012 122.856 122.820 0.039 0.000 1.884 78 A HA -0.301 4.020 4.320 0.002 0.000 0.219 78 A C 2.464 180.069 177.584 0.035 0.000 1.197 78 A CA 2.574 54.635 52.037 0.039 0.000 0.637 78 A CB -1.415 17.605 19.000 0.033 0.000 0.827 78 A HN 0.597 nan 8.150 nan 0.000 0.450 79 A N -0.491 122.345 122.820 0.028 0.000 1.858 79 A HA 0.148 4.469 4.320 0.002 0.000 0.216 79 A C 2.558 180.159 177.584 0.029 0.000 1.190 79 A CA 2.422 54.472 52.037 0.023 0.000 0.617 79 A CB -1.194 17.814 19.000 0.014 0.000 0.827 79 A HN 1.275 nan 8.150 nan 0.000 0.443 80 A N -0.736 122.103 122.820 0.032 0.000 1.978 80 A HA 0.023 4.344 4.320 0.002 0.000 0.220 80 A C 2.149 179.761 177.584 0.047 0.000 1.170 80 A CA 1.903 53.963 52.037 0.038 0.000 0.636 80 A CB -0.700 18.324 19.000 0.039 0.000 0.810 80 A HN 0.444 nan 8.150 nan 0.000 0.448 81 V N -0.142 119.801 119.914 0.050 0.000 2.535 81 V HA -0.140 3.981 4.120 0.002 0.000 0.246 81 V C 2.303 178.430 176.094 0.055 0.000 1.045 81 V CA 1.726 64.060 62.300 0.057 0.000 1.058 81 V CB -0.568 31.294 31.823 0.065 0.000 0.689 81 V HN 0.612 nan 8.190 nan 0.000 0.461 82 D N 1.213 121.642 120.400 0.048 0.000 2.097 82 D HA -0.181 4.460 4.640 0.002 0.000 0.195 82 D C 2.217 178.548 176.300 0.051 0.000 0.989 82 D CA 2.223 56.249 54.000 0.044 0.000 0.827 82 D CB 0.026 40.846 40.800 0.034 0.000 0.966 82 D HN 0.566 nan 8.370 nan 0.000 0.456 83 T N -2.034 112.551 114.554 0.052 0.000 2.881 83 T HA -0.034 4.317 4.350 0.002 0.000 0.270 83 T C 1.958 176.719 174.700 0.102 0.000 1.068 83 T CA 1.283 63.424 62.100 0.068 0.000 1.131 83 T CB -0.615 68.283 68.868 0.051 0.000 0.871 83 T HN 0.126 nan 8.240 nan 0.000 0.479 84 G N 1.647 110.496 108.800 0.083 0.000 2.985 84 G HA2 0.280 4.241 3.960 0.002 0.000 0.209 84 G HA3 0.280 4.241 3.960 0.002 0.000 0.209 84 G C 0.633 175.584 174.900 0.084 0.000 1.165 84 G CA 0.389 45.536 45.100 0.078 0.000 0.776 84 G HN 0.708 nan 8.290 nan 0.000 0.541 85 T N -2.721 111.885 114.554 0.087 0.000 2.950 85 T HA 0.606 4.958 4.350 0.002 0.000 0.288 85 T C 0.416 175.170 174.700 0.091 0.000 1.035 85 T CA -0.636 61.512 62.100 0.080 0.000 1.028 85 T CB 2.778 71.679 68.868 0.055 0.000 1.109 85 T HN 0.084 nan 8.240 nan 0.000 0.514 86 E N 0.675 120.920 120.200 0.075 0.000 2.046 86 E HA 0.458 4.810 4.350 0.002 0.000 0.199 86 E C -0.496 176.119 176.600 0.025 0.000 0.948 86 E CA -0.176 56.252 56.400 0.047 0.000 0.876 86 E CB 0.148 29.872 29.700 0.039 0.000 0.901 86 E HN 0.711 nan 8.360 nan 0.000 0.479 87 S N 0.100 115.810 115.700 0.017 0.000 2.816 87 S HA 0.045 4.516 4.470 0.002 0.000 0.456 87 S C -2.049 172.553 174.600 0.002 0.000 0.727 87 S CA -0.285 57.920 58.200 0.008 0.000 1.434 87 S CB 0.222 63.427 63.200 0.008 0.000 1.108 87 S HN 0.480 nan 8.310 nan 0.000 0.392 88 D N 1.827 122.227 120.400 -0.001 0.000 2.688 88 D HA 0.612 5.253 4.640 0.002 0.000 0.210 88 D C -1.445 174.852 176.300 -0.004 0.000 1.333 88 D CA -0.248 53.750 54.000 -0.003 0.000 0.920 88 D CB 0.791 41.590 40.800 -0.002 0.000 1.554 88 D HN 0.360 nan 8.370 nan 0.000 0.579 89 L N 1.623 122.844 121.223 -0.004 0.000 2.341 89 L HA 0.759 5.100 4.340 0.002 0.000 0.254 89 L C -0.652 176.217 176.870 -0.002 0.000 1.040 89 L CA -1.000 53.838 54.840 -0.003 0.000 0.837 89 L CB 2.361 44.419 42.059 -0.002 0.000 1.425 89 L HN 0.265 nan 8.230 nan 0.000 0.414 90 V N 0.051 119.964 119.914 -0.001 0.000 2.686 90 V HA 0.966 5.088 4.120 0.002 0.000 0.306 90 V C 0.004 176.099 176.094 0.001 0.000 1.065 90 V CA 0.102 62.402 62.300 -0.000 0.000 0.894 90 V CB 1.336 33.159 31.823 0.001 0.000 1.004 90 V HN 0.939 nan 8.190 nan 0.000 0.424 91 G N 2.781 111.582 108.800 0.001 0.000 2.562 91 G HA2 0.642 4.604 3.960 0.002 0.000 0.190 91 G HA3 0.642 4.604 3.960 0.002 0.000 0.190 91 G C -1.200 173.701 174.900 0.001 0.000 1.196 91 G CA 0.300 45.401 45.100 0.001 0.000 0.986 91 G HN 1.468 nan 8.290 nan 0.000 0.512 92 V N -1.173 118.742 119.914 0.001 0.000 2.789 92 V HA 0.873 4.994 4.120 0.002 0.000 0.311 92 V C -0.251 175.844 176.094 0.001 0.000 1.073 92 V CA -0.973 61.328 62.300 0.001 0.000 0.921 92 V CB 1.732 33.556 31.823 0.001 0.000 1.009 92 V HN 0.991 nan 8.190 nan 0.000 0.426 93 R N 3.533 124.033 120.500 0.001 0.000 2.402 93 R HA 0.566 4.907 4.340 0.002 0.000 0.331 93 R C -0.181 176.119 176.300 0.001 0.000 1.040 93 R CA 0.370 56.471 56.100 0.001 0.000 0.980 93 R CB -0.103 30.197 30.300 0.000 0.000 0.967 93 R HN 0.956 nan 8.270 nan 0.000 0.440 94 R N 3.442 123.943 120.500 0.001 0.000 2.983 94 R HA 0.254 4.595 4.340 0.002 0.000 0.290 94 R C -2.193 174.108 176.300 0.001 0.000 1.327 94 R CA -0.427 55.674 56.100 0.001 0.000 1.062 94 R CB 0.089 30.390 30.300 0.001 0.000 1.307 94 R HN 0.591 nan 8.270 nan 0.000 0.389 95 N N 2.120 120.820 118.700 0.001 0.000 2.442 95 N HA 0.496 5.237 4.740 0.002 0.000 0.274 95 N C 0.534 176.044 175.510 0.001 0.000 1.002 95 N CA 0.765 53.816 53.050 0.001 0.000 0.910 95 N CB 1.905 40.392 38.487 0.001 0.000 1.244 95 N HN 0.824 nan 8.380 nan 0.000 0.492 96 G N 1.941 110.741 108.800 0.000 0.000 2.304 96 G HA2 -0.272 3.689 3.960 0.002 0.000 0.252 96 G HA3 -0.272 3.689 3.960 0.002 0.000 0.252 96 G C 0.092 174.992 174.900 0.000 0.000 1.014 96 G CA 0.166 45.266 45.100 0.000 0.000 0.619 96 G HN 0.560 nan 8.290 nan 0.000 0.525 97 Q N -0.411 119.390 119.800 0.001 0.000 2.226 97 Q HA 0.674 5.015 4.340 0.002 0.000 0.256 97 Q C -0.587 175.414 176.000 0.001 0.000 0.962 97 Q CA -0.964 54.840 55.803 0.001 0.000 0.887 97 Q CB 2.155 30.894 28.738 0.001 0.000 1.282 97 Q HN 0.270 nan 8.270 nan 0.000 0.449 98 L N 2.177 123.401 121.223 0.001 0.000 2.290 98 L HA 0.273 4.614 4.340 0.002 0.000 0.284 98 L C -1.027 175.844 176.870 0.002 0.000 1.078 98 L CA -0.095 54.746 54.840 0.001 0.000 0.815 98 L CB 1.303 43.363 42.059 0.001 0.000 1.162 98 L HN 0.348 nan 8.230 nan 0.000 0.435 99 V N 5.158 125.073 119.914 0.002 0.000 2.328 99 V HA 0.462 4.583 4.120 0.002 0.000 0.278 99 V C -0.058 176.038 176.094 0.003 0.000 1.021 99 V CA -0.134 62.167 62.300 0.002 0.000 0.838 99 V CB 1.462 33.286 31.823 0.002 0.000 0.999 99 V HN 0.901 nan 8.190 nan 0.000 0.447 100 T N 6.838 121.394 114.554 0.003 0.000 2.881 100 T HA 0.465 4.817 4.350 0.002 0.000 0.290 100 T C -0.045 174.658 174.700 0.005 0.000 1.000 100 T CA -0.931 61.171 62.100 0.004 0.000 0.978 100 T CB 0.673 69.543 68.868 0.003 0.000 0.997 100 T HN 0.775 nan 8.240 nan 0.000 0.443 101 R N 3.681 124.184 120.500 0.005 0.000 2.784 101 R HA 0.288 4.629 4.340 0.002 0.000 0.266 101 R C 0.544 176.849 176.300 0.009 0.000 1.044 101 R CA -0.267 55.837 56.100 0.007 0.000 1.151 101 R CB -0.182 30.122 30.300 0.007 0.000 1.037 101 R HN 0.961 nan 8.270 nan 0.000 0.478 102 R N -1.394 119.113 120.500 0.011 0.000 3.953 102 R HA -0.187 4.155 4.340 0.002 0.000 0.448 102 R C 0.371 176.681 176.300 0.017 0.000 1.016 102 R CA 1.624 57.733 56.100 0.016 0.000 1.398 102 R CB -1.106 29.204 30.300 0.017 0.000 2.021 102 R HN 0.555 nan 8.270 nan 0.000 0.538 103 L N -1.104 120.127 121.223 0.012 0.000 3.217 103 L HA 0.368 4.709 4.340 0.002 0.000 0.288 103 L C 1.065 177.941 176.870 0.010 0.000 1.202 103 L CA 0.912 55.759 54.840 0.012 0.000 1.027 103 L CB 1.131 43.194 42.059 0.007 0.000 1.427 103 L HN 0.421 nan 8.230 nan 0.000 0.600 104 G N 0.576 109.381 108.800 0.009 0.000 2.801 104 G HA2 -0.068 3.894 3.960 0.002 0.000 0.244 104 G HA3 -0.068 3.894 3.960 0.002 0.000 0.244 104 G C 0.220 175.123 174.900 0.005 0.000 1.385 104 G CA -0.339 44.765 45.100 0.007 0.000 0.894 104 G HN 0.624 nan 8.290 nan 0.000 0.562 105 A N 0.139 122.962 122.820 0.004 0.000 2.450 105 A HA 0.700 5.021 4.320 0.002 0.000 0.255 105 A C 1.012 178.598 177.584 0.004 0.000 1.096 105 A CA 1.267 53.306 52.037 0.003 0.000 0.778 105 A CB 0.058 19.060 19.000 0.003 0.000 1.031 105 A HN 2.340 nan 8.150 nan 0.000 0.494 106 T N 0.032 114.588 114.554 0.003 0.000 2.797 106 T HA 0.640 4.992 4.350 0.002 0.000 0.279 106 T C -0.181 174.520 174.700 0.002 0.000 0.991 106 T CA -0.025 62.077 62.100 0.003 0.000 0.979 106 T CB 1.518 70.388 68.868 0.003 0.000 0.943 106 T HN 1.315 nan 8.240 nan 0.000 0.444 107 A N 5.527 128.348 122.820 0.002 0.000 2.798 107 A HA 0.595 4.916 4.320 0.002 0.000 0.316 107 A C 0.392 177.977 177.584 0.001 0.000 1.506 107 A CA -0.884 51.154 52.037 0.002 0.000 1.162 107 A CB -0.807 18.194 19.000 0.002 0.000 1.138 107 A HN 0.905 nan 8.150 nan 0.000 0.532 108 I N 1.123 121.693 120.570 0.001 0.000 2.677 108 I HA 0.392 4.563 4.170 0.002 0.000 0.305 108 I C 1.115 177.232 176.117 -0.000 0.000 0.988 108 I CA -0.765 60.536 61.300 0.000 0.000 1.260 108 I CB 1.482 39.482 38.000 -0.000 0.000 1.410 108 I HN 0.531 nan 8.210 nan 0.000 0.523 109 A N 6.495 129.315 122.820 -0.000 0.000 2.752 109 A HA 0.214 4.535 4.320 0.002 0.000 0.292 109 A C 0.070 177.654 177.584 -0.001 0.000 1.597 109 A CA 0.033 52.070 52.037 -0.001 0.000 1.241 109 A CB -0.994 18.005 19.000 -0.001 0.000 1.061 109 A HN 0.585 nan 8.150 nan 0.000 0.576 110 L N 4.656 125.878 121.223 -0.001 0.000 2.312 110 L HA 0.197 4.538 4.340 0.002 0.000 0.287 110 L C -1.775 175.094 176.870 -0.001 0.000 1.091 110 L CA -1.729 53.110 54.840 -0.001 0.000 0.846 110 L CB 0.471 42.530 42.059 -0.001 0.000 1.219 110 L HN 0.452 nan 8.230 nan 0.000 0.439 111 P HA -0.174 nan 4.420 nan 0.000 0.270 111 P C 0.698 177.998 177.300 -0.001 0.000 1.181 111 P CA 0.296 63.395 63.100 -0.002 0.000 0.767 111 P CB 0.711 32.409 31.700 -0.002 0.000 0.799 112 A N 4.209 127.029 122.820 -0.001 0.000 1.915 112 A HA -0.199 4.123 4.320 0.002 0.000 0.220 112 A C -0.242 177.342 177.584 -0.001 0.000 1.198 112 A CA 2.091 54.128 52.037 -0.001 0.000 0.647 112 A CB -2.551 16.448 19.000 -0.001 0.000 0.825 112 A HN 0.590 nan 8.150 nan 0.000 0.456 113 P HA 0.099 nan 4.420 nan 0.000 0.233 113 P C 0.313 177.612 177.300 -0.001 0.000 1.167 113 P CA 0.100 63.199 63.100 -0.001 0.000 0.770 113 P CB -0.087 31.612 31.700 -0.001 0.000 0.837 114 I N 1.655 122.225 120.570 -0.001 0.000 2.363 114 I HA 0.281 4.453 4.170 0.002 0.000 0.292 114 I C -2.536 173.581 176.117 -0.000 0.000 1.075 114 I CA -3.209 58.090 61.300 -0.001 0.000 1.333 114 I CB 0.178 38.178 38.000 -0.001 0.000 1.415 114 I HN -0.187 nan 8.210 nan 0.000 0.502 115 P HA 0.115 nan 4.420 nan 0.000 0.272 115 P C -0.843 176.457 177.300 0.000 0.000 1.223 115 P CA -0.228 62.872 63.100 -0.000 0.000 0.784 115 P CB 0.354 32.054 31.700 0.000 0.000 0.923 116 E N 0.456 120.656 120.200 0.000 0.000 2.534 116 E HA 0.217 4.569 4.350 0.002 0.000 0.264 116 E C 1.425 178.026 176.600 0.000 0.000 0.981 116 E CA 1.035 57.436 56.400 0.000 0.000 0.948 116 E CB -0.606 29.095 29.700 0.000 0.000 0.934 116 E HN 0.787 nan 8.360 nan 0.000 0.459 117 G N 1.370 110.170 108.800 0.001 0.000 2.267 117 G HA2 -0.360 3.601 3.960 0.002 0.000 0.257 117 G HA3 -0.360 3.601 3.960 0.002 0.000 0.257 117 G C 0.576 175.476 174.900 0.001 0.000 0.998 117 G CA 0.003 45.103 45.100 0.001 0.000 0.620 117 G HN 0.945 nan 8.290 nan 0.000 0.529 118 A N -0.317 122.504 122.820 0.000 0.000 2.475 118 A HA 0.536 4.857 4.320 0.002 0.000 0.239 118 A C 0.748 178.332 177.584 0.001 0.000 1.087 118 A CA 0.891 52.928 52.037 0.000 0.000 0.779 118 A CB 0.484 19.484 19.000 0.000 0.000 1.036 118 A HN 1.242 nan 8.150 nan 0.000 0.506 119 V N 1.151 121.065 119.914 0.001 0.000 2.481 119 V HA 0.482 4.603 4.120 0.002 0.000 0.286 119 V C -0.294 175.800 176.094 0.000 0.000 1.042 119 V CA -0.257 62.043 62.300 0.001 0.000 0.928 119 V CB 1.284 33.108 31.823 0.001 0.000 0.986 119 V HN 0.628 nan 8.190 nan 0.000 0.462 120 V N 3.523 123.437 119.914 0.000 0.000 2.569 120 V HA 0.774 4.896 4.120 0.002 0.000 0.301 120 V C 0.020 176.114 176.094 -0.001 0.000 1.044 120 V CA -0.619 61.681 62.300 -0.001 0.000 0.874 120 V CB 1.632 33.455 31.823 -0.001 0.000 1.002 120 V HN 0.984 nan 8.190 nan 0.000 0.424 121 A N 4.438 127.257 122.820 -0.001 0.000 2.317 121 A HA 0.935 5.256 4.320 0.002 0.000 0.327 121 A C -0.628 176.954 177.584 -0.003 0.000 1.178 121 A CA -0.580 51.456 52.037 -0.002 0.000 0.817 121 A CB 1.547 20.546 19.000 -0.001 0.000 1.189 121 A HN 0.742 nan 8.150 nan 0.000 0.489 122 V N 1.864 121.776 119.914 -0.003 0.000 2.667 122 V HA 0.627 4.748 4.120 0.002 0.000 0.308 122 V C 0.058 176.148 176.094 -0.006 0.000 1.048 122 V CA -0.689 61.608 62.300 -0.005 0.000 0.928 122 V CB 1.751 33.572 31.823 -0.005 0.000 1.004 122 V HN 0.908 nan 8.190 nan 0.000 0.444 123 K N 2.306 122.700 120.400 -0.010 0.000 2.535 123 K HA 0.482 4.804 4.320 0.002 0.000 0.251 123 K C -0.705 175.882 176.600 -0.022 0.000 0.942 123 K CA -0.562 55.717 56.287 -0.012 0.000 0.798 123 K CB 2.586 35.079 32.500 -0.011 0.000 1.267 123 K HN 0.858 nan 8.250 nan 0.000 0.434 124 E N 0.211 120.397 120.200 -0.024 0.000 2.849 124 E HA 0.456 4.807 4.350 0.002 0.000 0.257 124 E C 0.036 176.585 176.600 -0.085 0.000 1.306 124 E CA -1.052 55.324 56.400 -0.040 0.000 1.058 124 E CB 0.958 30.644 29.700 -0.023 0.000 1.249 124 E HN 0.639 nan 8.360 nan 0.000 0.638 125 G N 0.838 109.554 108.800 -0.139 0.000 3.317 125 G HA2 0.169 4.131 3.960 0.002 0.000 0.308 125 G HA3 0.169 4.131 3.960 0.002 0.000 0.308 125 G C 0.218 174.812 174.900 -0.510 0.000 1.535 125 G CA -0.143 44.736 45.100 -0.368 0.000 0.788 125 G HN 0.763 nan 8.290 nan 0.000 0.478 126 H N 1.135 120.230 119.070 0.042 0.000 1.452 126 H HA -0.440 4.117 4.556 0.002 0.000 0.090 126 H C 1.107 176.510 175.328 0.124 0.000 1.200 126 H CA 1.884 57.970 56.048 0.064 0.000 1.901 126 H CB -1.603 28.190 29.762 0.052 0.000 2.257 126 H HN 0.997 nan 8.280 nan 0.000 0.961 127 H N 0.000 119.209 119.070 0.232 0.000 2.539 127 H HA 0.000 4.557 4.556 0.002 0.000 0.296 127 H CA 0.000 56.132 56.048 0.140 0.000 1.023 127 H CB 0.000 29.804 29.762 0.070 0.000 1.292 127 H HN 0.000 nan 8.280 nan 0.000 0.496