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 1wm6_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRDPFMEALG LKVLHLAPGE AVVAGEVRAD HLNLHGTAHG GFLYALADSA DATA SEQUENCE FALASNTRGP AVALSCRMDY FRPLGAGARV EARAVEVNLS RRTATYRVEV DATA SEQUENCE VSEGKLVALF TGTVFRL 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 0.000 176.280 176.300 -0.033 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.034 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.039 0.000 1.302 2 R N 2.453 122.939 120.500 -0.024 0.000 2.811 2 R HA 0.034 4.374 4.340 0.000 0.000 0.265 2 R C -0.545 175.751 176.300 -0.007 0.000 1.026 2 R CA 0.723 56.812 56.100 -0.019 0.000 1.142 2 R CB 0.410 30.703 30.300 -0.012 0.000 1.027 2 R HN 0.137 nan 8.270 nan 0.000 0.465 3 D N 1.877 122.278 120.400 0.002 0.000 2.229 3 D HA 0.182 4.822 4.640 0.000 0.000 0.249 3 D C -1.851 174.484 176.300 0.059 0.000 1.027 3 D CA -2.213 51.805 54.000 0.031 0.000 0.923 3 D CB 1.925 42.751 40.800 0.044 0.000 1.174 3 D HN 0.292 nan 8.370 nan 0.000 0.443 4 P HA -0.087 nan 4.420 nan 0.000 0.217 4 P C 1.245 178.648 177.300 0.172 0.000 1.150 4 P CA 0.698 63.858 63.100 0.100 0.000 0.832 4 P CB 0.050 31.803 31.700 0.089 0.000 0.787 5 F N -0.634 119.328 119.950 0.020 0.000 2.259 5 F HA -0.017 4.510 4.527 0.000 0.000 0.298 5 F C 2.100 177.923 175.800 0.038 0.000 1.088 5 F CA 1.197 59.217 58.000 0.033 0.000 1.358 5 F CB -0.764 38.255 39.000 0.032 0.000 1.040 5 F HN -0.208 nan 8.300 nan 0.000 0.505 6 M N -0.120 119.484 119.600 0.007 0.000 2.117 6 M HA -0.218 4.262 4.480 0.000 0.000 0.262 6 M C 2.288 178.550 176.300 -0.064 0.000 1.065 6 M CA 2.082 57.324 55.300 -0.096 0.000 1.114 6 M CB -0.597 31.977 32.600 -0.043 0.000 1.361 6 M HN 0.190 nan 8.290 nan 0.000 0.408 7 E N 0.560 120.757 120.200 -0.005 0.000 2.058 7 E HA -0.222 4.128 4.350 0.000 0.000 0.194 7 E C 1.912 178.522 176.600 0.016 0.000 0.997 7 E CA 1.533 57.941 56.400 0.012 0.000 0.801 7 E CB -0.046 29.671 29.700 0.029 0.000 0.746 7 E HN 0.477 nan 8.360 nan 0.000 0.450 8 A N 0.708 123.543 122.820 0.025 0.000 1.978 8 A HA -0.127 4.193 4.320 0.000 0.000 0.220 8 A C 2.091 179.688 177.584 0.020 0.000 1.170 8 A CA 1.120 53.181 52.037 0.041 0.000 0.636 8 A CB -0.434 18.634 19.000 0.113 0.000 0.810 8 A HN 0.350 nan 8.150 nan 0.000 0.448 9 L N -1.633 119.553 121.223 -0.062 0.000 2.567 9 L HA 0.207 4.547 4.340 0.000 0.000 0.225 9 L C 1.609 178.582 176.870 0.171 0.000 1.119 9 L CA 0.496 55.369 54.840 0.055 0.000 0.871 9 L CB -0.128 41.827 42.059 -0.174 0.000 1.036 9 L HN 0.574 nan 8.230 nan 0.000 0.459 10 G N 0.814 109.662 108.800 0.079 0.000 2.137 10 G HA2 -0.258 3.702 3.960 0.000 0.000 0.237 10 G HA3 -0.258 3.702 3.960 0.000 0.000 0.237 10 G C 0.144 175.084 174.900 0.067 0.000 1.002 10 G CA -0.218 44.933 45.100 0.085 0.000 0.702 10 G HN 0.215 nan 8.290 nan 0.000 0.515 11 L N -0.316 120.917 121.223 0.018 0.000 2.371 11 L HA 0.578 4.918 4.340 0.000 0.000 0.272 11 L C 0.684 177.544 176.870 -0.017 0.000 1.124 11 L CA -0.184 54.645 54.840 -0.017 0.000 0.816 11 L CB 1.036 43.039 42.059 -0.093 0.000 1.129 11 L HN 0.075 nan 8.230 nan 0.000 0.448 12 K N 1.698 122.089 120.400 -0.015 0.000 2.375 12 K HA 0.518 4.838 4.320 0.000 0.000 0.249 12 K C -1.248 175.341 176.600 -0.020 0.000 0.942 12 K CA -0.887 55.393 56.287 -0.012 0.000 0.806 12 K CB 2.792 35.294 32.500 0.002 0.000 1.227 12 K HN 0.191 nan 8.250 nan 0.000 0.430 13 V N 4.433 124.334 119.914 -0.021 0.000 2.427 13 V HA 0.075 4.195 4.120 0.000 0.000 0.268 13 V C 1.020 177.113 176.094 -0.002 0.000 1.046 13 V CA 0.008 62.294 62.300 -0.023 0.000 0.970 13 V CB 0.379 32.180 31.823 -0.037 0.000 1.001 13 V HN 0.716 nan 8.190 nan 0.000 0.476 14 L N 3.652 124.886 121.223 0.019 0.000 2.408 14 L HA 0.308 4.648 4.340 0.000 0.000 0.215 14 L C 0.613 177.550 176.870 0.111 0.000 1.081 14 L CA 0.451 55.320 54.840 0.048 0.000 0.840 14 L CB 0.077 42.163 42.059 0.046 0.000 1.002 14 L HN 0.819 nan 8.230 nan 0.000 0.468 15 H N -0.726 118.330 119.070 -0.024 0.000 3.112 15 H HA 0.598 5.154 4.556 0.000 0.000 0.347 15 H C -1.869 173.444 175.328 -0.025 0.000 1.188 15 H CA -0.785 55.251 56.048 -0.020 0.000 1.240 15 H CB 1.734 31.488 29.762 -0.014 0.000 1.920 15 H HN -0.174 nan 8.280 nan 0.000 0.535 16 L N 3.603 124.342 121.223 -0.808 0.000 2.482 16 L HA 0.927 5.267 4.340 0.000 0.000 0.263 16 L C -1.582 174.911 176.870 -0.629 0.000 0.957 16 L CA 0.380 54.880 54.840 -0.567 0.000 0.836 16 L CB 1.818 43.722 42.059 -0.259 0.000 1.324 16 L HN 1.018 nan 8.230 nan 0.000 0.406 17 A N 3.805 126.408 122.820 -0.362 0.000 2.586 17 A HA 0.854 5.174 4.320 0.000 0.000 0.290 17 A C -3.015 174.541 177.584 -0.047 0.000 1.086 17 A CA -1.214 50.730 52.037 -0.154 0.000 0.665 17 A CB 1.153 20.136 19.000 -0.029 0.000 1.279 17 A HN 0.457 nan 8.150 nan 0.000 0.423 18 P HA 0.304 nan 4.420 nan 0.000 0.261 18 P C 0.964 178.299 177.300 0.059 0.000 1.203 18 P CA 2.340 65.451 63.100 0.018 0.000 0.767 18 P CB 0.351 32.062 31.700 0.018 0.000 0.785 19 G N 2.372 111.226 108.800 0.090 0.000 2.184 19 G HA2 -0.229 3.731 3.960 0.000 0.000 0.264 19 G HA3 -0.229 3.731 3.960 0.000 0.000 0.264 19 G C -0.057 174.975 174.900 0.220 0.000 0.975 19 G CA 0.410 45.627 45.100 0.195 0.000 0.642 19 G HN 0.637 nan 8.290 nan 0.000 0.536 20 E N -1.356 118.917 120.200 0.121 0.000 2.446 20 E HA 0.850 5.200 4.350 0.000 0.000 0.276 20 E C -0.494 176.135 176.600 0.049 0.000 0.969 20 E CA -0.800 55.677 56.400 0.129 0.000 0.800 20 E CB 1.964 31.772 29.700 0.180 0.000 1.341 20 E HN 1.531 nan 8.360 nan 0.000 0.460 21 A N 0.497 123.369 122.820 0.086 0.000 2.599 21 A HA 0.556 4.877 4.320 0.000 0.000 0.294 21 A C -1.712 175.923 177.584 0.086 0.000 1.055 21 A CA -0.682 51.378 52.037 0.037 0.000 0.683 21 A CB 1.799 20.761 19.000 -0.065 0.000 1.278 21 A HN 0.371 nan 8.150 nan 0.000 0.412 22 V N 1.145 121.113 119.914 0.090 0.000 2.577 22 V HA 0.627 4.747 4.120 0.000 0.000 0.303 22 V C -0.634 175.463 176.094 0.005 0.000 1.042 22 V CA -0.580 61.753 62.300 0.055 0.000 0.872 22 V CB 1.567 33.446 31.823 0.092 0.000 0.998 22 V HN 0.836 nan 8.190 nan 0.000 0.423 23 V N 3.420 123.310 119.914 -0.039 0.000 2.604 23 V HA 0.932 5.052 4.120 0.000 0.000 0.305 23 V C 0.198 176.260 176.094 -0.054 0.000 1.043 23 V CA -0.354 61.911 62.300 -0.058 0.000 0.888 23 V CB 1.959 33.720 31.823 -0.104 0.000 0.995 23 V HN 1.051 nan 8.190 nan 0.000 0.429 24 A N 2.783 125.583 122.820 -0.034 0.000 2.380 24 A HA 1.053 5.373 4.320 0.000 0.000 0.315 24 A C -0.040 177.546 177.584 0.003 0.000 1.101 24 A CA -0.031 51.998 52.037 -0.013 0.000 0.771 24 A CB 2.081 21.084 19.000 0.006 0.000 1.287 24 A HN 1.360 nan 8.150 nan 0.000 0.436 25 G N -0.539 108.286 108.800 0.041 0.000 2.600 25 G HA2 0.564 4.524 3.960 0.000 0.000 0.293 25 G HA3 0.564 4.524 3.960 0.000 0.000 0.293 25 G C -1.736 173.260 174.900 0.161 0.000 1.408 25 G CA -0.358 44.810 45.100 0.113 0.000 0.782 25 G HN 0.806 nan 8.290 nan 0.000 0.482 26 E N -0.572 119.756 120.200 0.213 0.000 2.293 26 E HA 0.509 4.859 4.350 0.000 0.000 0.270 26 E C -0.927 175.787 176.600 0.189 0.000 0.879 26 E CA -0.696 55.804 56.400 0.167 0.000 0.756 26 E CB 2.668 32.426 29.700 0.095 0.000 1.208 26 E HN 0.255 nan 8.360 nan 0.000 0.428 27 V N 4.902 124.894 119.914 0.129 0.000 2.421 27 V HA 0.181 4.301 4.120 0.000 0.000 0.271 27 V C 0.509 176.587 176.094 -0.027 0.000 1.031 27 V CA 0.310 62.627 62.300 0.030 0.000 1.032 27 V CB 0.087 31.934 31.823 0.039 0.000 1.009 27 V HN 0.586 nan 8.190 nan 0.000 0.477 28 R N 3.391 123.801 120.500 -0.149 0.000 2.608 28 R HA 0.611 4.951 4.340 0.000 0.000 0.255 28 R C 1.517 177.608 176.300 -0.349 0.000 1.086 28 R CA -0.201 55.692 56.100 -0.345 0.000 1.125 28 R CB 0.804 30.762 30.300 -0.570 0.000 1.193 28 R HN 0.647 nan 8.270 nan 0.000 0.553 29 A N 1.170 123.841 122.820 -0.248 0.000 1.978 29 A HA -0.185 4.135 4.320 0.000 0.000 0.220 29 A C 1.224 178.696 177.584 -0.187 0.000 1.170 29 A CA 1.983 53.920 52.037 -0.167 0.000 0.636 29 A CB -0.523 18.408 19.000 -0.116 0.000 0.810 29 A HN 0.863 nan 8.150 nan 0.000 0.448 30 D N -1.676 118.543 120.400 -0.303 0.000 2.324 30 D HA -0.051 4.589 4.640 0.000 0.000 0.235 30 D C 0.710 176.904 176.300 -0.178 0.000 1.095 30 D CA 0.537 54.400 54.000 -0.228 0.000 0.871 30 D CB -0.696 39.978 40.800 -0.211 0.000 0.906 30 D HN 0.767 nan 8.370 nan 0.000 0.522 31 H N -0.621 118.328 119.070 -0.203 0.000 2.827 31 H HA 0.300 4.856 4.556 0.000 0.000 0.269 31 H C 0.593 175.859 175.328 -0.104 0.000 1.031 31 H CA -0.511 55.358 56.048 -0.299 0.000 1.202 31 H CB 1.053 30.304 29.762 -0.852 0.000 1.511 31 H HN -0.037 nan 8.280 nan 0.000 0.517 32 L N 1.917 123.170 121.223 0.049 0.000 2.439 32 L HA 0.151 4.491 4.340 0.000 0.000 0.261 32 L C 0.394 177.356 176.870 0.153 0.000 1.153 32 L CA -0.806 54.087 54.840 0.090 0.000 0.808 32 L CB 0.568 42.650 42.059 0.037 0.000 1.126 32 L HN 0.340 nan 8.230 nan 0.000 0.460 33 N N 0.487 119.290 118.700 0.172 0.000 2.643 33 N HA 0.316 5.056 4.740 0.000 0.000 0.305 33 N C 0.518 176.113 175.510 0.143 0.000 1.283 33 N CA -0.774 52.402 53.050 0.210 0.000 0.946 33 N CB 0.141 38.720 38.487 0.153 0.000 1.149 33 N HN 0.303 nan 8.380 nan 0.000 0.600 34 L N -1.113 120.195 121.223 0.141 0.000 2.127 34 L HA -0.094 4.246 4.340 0.000 0.000 0.211 34 L C 1.489 178.309 176.870 -0.084 0.000 1.089 34 L CA 1.754 56.596 54.840 0.004 0.000 0.757 34 L CB -1.537 40.473 42.059 -0.081 0.000 0.899 34 L HN 0.615 nan 8.230 nan 0.000 0.434 35 H N -0.396 118.676 119.070 0.002 0.000 2.547 35 H HA 0.374 4.930 4.556 0.000 0.000 0.266 35 H C 1.747 177.076 175.328 0.002 0.000 0.988 35 H CA 0.367 56.413 56.048 -0.003 0.000 1.147 35 H CB -0.080 29.673 29.762 -0.014 0.000 1.365 35 H HN 0.343 nan 8.280 nan 0.000 0.589 36 G N 0.497 109.361 108.800 0.105 0.000 2.157 36 G HA2 -0.295 3.665 3.960 0.000 0.000 0.239 36 G HA3 -0.295 3.665 3.960 0.000 0.000 0.239 36 G C 0.608 175.547 174.900 0.064 0.000 0.982 36 G CA 0.401 45.540 45.100 0.065 0.000 0.650 36 G HN 0.647 nan 8.290 nan 0.000 0.527 37 T N -1.905 112.696 114.554 0.077 0.000 2.949 37 T HA 0.836 5.186 4.350 0.000 0.000 0.287 37 T C 0.550 175.299 174.700 0.082 0.000 1.034 37 T CA 0.236 62.375 62.100 0.064 0.000 1.018 37 T CB 1.945 70.840 68.868 0.045 0.000 1.135 37 T HN 1.756 nan 8.240 nan 0.000 0.532 38 A N 1.770 124.651 122.820 0.101 0.000 2.548 38 A HA 0.184 4.504 4.320 0.000 0.000 0.247 38 A C 0.561 178.261 177.584 0.194 0.000 1.067 38 A CA -0.154 51.980 52.037 0.162 0.000 0.757 38 A CB -0.728 18.413 19.000 0.235 0.000 0.996 38 A HN 0.919 nan 8.150 nan 0.000 0.504 39 H N 2.335 121.493 119.070 0.146 0.000 2.928 39 H HA 0.081 4.637 4.556 0.000 0.000 0.338 39 H C 1.624 177.055 175.328 0.172 0.000 1.047 39 H CA 1.135 57.263 56.048 0.132 0.000 1.435 39 H CB 1.039 30.890 29.762 0.149 0.000 1.428 39 H HN 0.707 nan 8.280 nan 0.000 0.590 40 G N 3.283 112.056 108.800 -0.045 0.000 2.475 40 G HA2 -0.281 3.679 3.960 0.000 0.000 0.220 40 G HA3 -0.281 3.679 3.960 0.000 0.000 0.220 40 G C 1.638 176.801 174.900 0.438 0.000 1.125 40 G CA 0.629 45.779 45.100 0.082 0.000 0.755 40 G HN 0.713 nan 8.290 nan 0.000 0.565 41 G N 0.038 109.241 108.800 0.671 0.000 2.443 41 G HA2 -0.103 3.857 3.960 0.000 0.000 0.219 41 G HA3 -0.103 3.857 3.960 0.000 0.000 0.219 41 G C 1.517 176.660 174.900 0.405 0.000 1.131 41 G CA 0.788 46.176 45.100 0.479 0.000 0.775 41 G HN 0.378 nan 8.290 nan 0.000 0.547 42 F N 1.238 121.337 119.950 0.249 0.000 2.128 42 F HA 0.134 4.661 4.527 0.000 0.000 0.295 42 F C 2.383 178.226 175.800 0.073 0.000 1.100 42 F CA 0.927 58.965 58.000 0.063 0.000 1.260 42 F CB -0.267 38.716 39.000 -0.029 0.000 1.009 42 F HN 0.021 nan 8.300 nan 0.000 0.476 43 L N -0.898 120.364 121.223 0.064 0.000 2.083 43 L HA -0.246 4.094 4.340 0.000 0.000 0.209 43 L C 2.393 179.232 176.870 -0.052 0.000 1.083 43 L CA 1.674 56.484 54.840 -0.051 0.000 0.752 43 L CB -1.035 41.150 42.059 0.209 0.000 0.899 43 L HN 0.273 nan 8.230 nan 0.000 0.433 44 Y N 0.714 121.032 120.300 0.030 0.000 2.200 44 Y HA -0.194 4.356 4.550 0.000 0.000 0.290 44 Y C 2.515 178.403 175.900 -0.020 0.000 1.137 44 Y CA 1.125 59.256 58.100 0.053 0.000 1.163 44 Y CB -0.225 38.343 38.460 0.181 0.000 0.988 44 Y HN 0.080 nan 8.280 nan 0.000 0.518 45 A N 0.328 123.254 122.820 0.176 0.000 1.908 45 A HA -0.218 4.102 4.320 0.000 0.000 0.218 45 A C 2.189 179.649 177.584 -0.206 0.000 1.181 45 A CA 1.841 53.932 52.037 0.091 0.000 0.627 45 A CB -1.285 17.773 19.000 0.098 0.000 0.818 45 A HN 0.577 nan 8.150 nan 0.000 0.445 46 L N -0.234 120.744 121.223 -0.409 0.000 1.989 46 L HA -0.097 4.243 4.340 0.000 0.000 0.211 46 L C 2.658 179.296 176.870 -0.388 0.000 1.071 46 L CA 2.478 57.052 54.840 -0.443 0.000 0.749 46 L CB -0.811 40.910 42.059 -0.563 0.000 0.890 46 L HN 0.329 nan 8.230 nan 0.000 0.431 47 A N -0.943 121.592 122.820 -0.474 0.000 1.898 47 A HA -0.258 4.062 4.320 0.000 0.000 0.216 47 A C 2.091 179.114 177.584 -0.935 0.000 1.181 47 A CA 1.765 53.386 52.037 -0.693 0.000 0.620 47 A CB -1.057 17.470 19.000 -0.788 0.000 0.819 47 A HN 0.601 nan 8.150 nan 0.000 0.442 48 D N -0.532 119.365 120.400 -0.838 0.000 2.178 48 D HA -0.093 4.547 4.640 0.000 0.000 0.201 48 D C 2.064 178.267 176.300 -0.162 0.000 0.980 48 D CA 1.604 55.328 54.000 -0.461 0.000 0.842 48 D CB 0.019 40.694 40.800 -0.209 0.000 0.948 48 D HN 0.349 nan 8.370 nan 0.000 0.472 49 S N -0.484 115.099 115.700 -0.195 0.000 2.355 49 S HA -0.072 4.398 4.470 0.000 0.000 0.222 49 S C 2.092 176.591 174.600 -0.168 0.000 1.031 49 S CA 0.955 59.074 58.200 -0.135 0.000 0.993 49 S CB -0.404 62.720 63.200 -0.128 0.000 0.859 49 S HN 0.457 nan 8.310 nan 0.000 0.453 50 A N 1.234 123.930 122.820 -0.206 0.000 1.933 50 A HA -0.064 4.257 4.320 0.000 0.000 0.218 50 A C 1.900 179.385 177.584 -0.165 0.000 1.175 50 A CA 1.460 53.393 52.037 -0.173 0.000 0.628 50 A CB -0.841 18.055 19.000 -0.172 0.000 0.814 50 A HN 0.517 nan 8.150 nan 0.000 0.444 51 F N 1.333 121.054 119.950 -0.381 0.000 2.102 51 F HA -0.070 4.457 4.527 0.000 0.000 0.298 51 F C 2.406 178.003 175.800 -0.339 0.000 1.105 51 F CA 1.267 59.055 58.000 -0.354 0.000 1.239 51 F CB -0.791 37.994 39.000 -0.357 0.000 0.991 51 F HN 0.227 nan 8.300 nan 0.000 0.474 52 A N 0.923 123.417 122.820 -0.543 0.000 1.902 52 A HA -0.108 4.212 4.320 0.000 0.000 0.217 52 A C 2.373 179.701 177.584 -0.426 0.000 1.181 52 A CA 1.830 53.508 52.037 -0.598 0.000 0.623 52 A CB -1.236 17.584 19.000 -0.300 0.000 0.818 52 A HN 0.539 nan 8.150 nan 0.000 0.443 53 L N -0.901 120.143 121.223 -0.298 0.000 2.027 53 L HA -0.171 4.169 4.340 0.000 0.000 0.206 53 L C 3.125 179.843 176.870 -0.253 0.000 1.074 53 L CA 1.069 55.773 54.840 -0.226 0.000 0.745 53 L CB -0.533 41.428 42.059 -0.162 0.000 0.898 53 L HN 0.430 nan 8.230 nan 0.000 0.433 54 A N 0.133 122.772 122.820 -0.300 0.000 1.877 54 A HA -0.229 4.091 4.320 0.000 0.000 0.216 54 A C 2.525 179.875 177.584 -0.389 0.000 1.186 54 A CA 2.101 53.972 52.037 -0.277 0.000 0.620 54 A CB -0.778 18.093 19.000 -0.216 0.000 0.822 54 A HN 0.525 nan 8.150 nan 0.000 0.443 55 S N 0.184 115.433 115.700 -0.751 0.000 2.402 55 S HA -0.139 4.331 4.470 0.000 0.000 0.229 55 S C 1.540 175.991 174.600 -0.249 0.000 1.021 55 S CA 1.198 59.047 58.200 -0.585 0.000 0.974 55 S CB -0.630 62.121 63.200 -0.747 0.000 0.800 55 S HN 0.564 nan 8.310 nan 0.000 0.484 56 N N 1.955 120.498 118.700 -0.262 0.000 2.512 56 N HA -0.038 4.702 4.740 0.000 0.000 0.183 56 N C 1.646 177.092 175.510 -0.106 0.000 1.073 56 N CA 1.495 54.448 53.050 -0.161 0.000 0.911 56 N CB -0.542 37.851 38.487 -0.157 0.000 0.964 56 N HN 0.848 nan 8.380 nan 0.000 0.447 57 T N -1.802 112.693 114.554 -0.098 0.000 3.072 57 T HA 0.070 4.420 4.350 0.000 0.000 0.266 57 T C 1.503 176.186 174.700 -0.028 0.000 1.127 57 T CA 0.514 62.579 62.100 -0.059 0.000 1.107 57 T CB 0.168 69.007 68.868 -0.047 0.000 0.910 57 T HN -0.028 nan 8.240 nan 0.000 0.513 58 R N 1.214 121.704 120.500 -0.017 0.000 2.334 58 R HA 0.503 4.843 4.340 0.000 0.000 0.212 58 R C 1.264 177.550 176.300 -0.023 0.000 0.897 58 R CA 0.513 56.614 56.100 0.000 0.000 1.056 58 R CB 0.148 30.475 30.300 0.044 0.000 1.046 58 R HN 0.612 nan 8.270 nan 0.000 0.513 59 G N 1.639 110.415 108.800 -0.041 0.000 2.340 59 G HA2 -0.071 3.889 3.960 0.000 0.000 0.527 59 G HA3 -0.071 3.889 3.960 0.000 0.000 0.527 59 G C -3.008 171.857 174.900 -0.059 0.000 1.381 59 G CA -1.192 43.880 45.100 -0.047 0.000 1.001 59 G HN -0.144 nan 8.290 nan 0.000 0.626 60 P HA 0.470 nan 4.420 nan 0.000 0.267 60 P C -0.011 177.256 177.300 -0.055 0.000 1.200 60 P CA 0.963 64.033 63.100 -0.051 0.000 0.772 60 P CB 1.447 33.129 31.700 -0.030 0.000 0.855 61 A N 1.957 124.748 122.820 -0.048 0.000 2.601 61 A HA 0.578 4.898 4.320 0.000 0.000 0.291 61 A C -1.610 175.983 177.584 0.015 0.000 1.075 61 A CA -0.624 51.399 52.037 -0.023 0.000 0.671 61 A CB 1.660 20.628 19.000 -0.054 0.000 1.277 61 A HN 0.419 nan 8.150 nan 0.000 0.417 62 V N 0.809 120.787 119.914 0.107 0.000 2.588 62 V HA 0.741 4.861 4.120 0.000 0.000 0.304 62 V C 0.456 176.651 176.094 0.169 0.000 1.042 62 V CA 0.051 62.422 62.300 0.120 0.000 0.877 62 V CB 1.322 33.234 31.823 0.148 0.000 0.996 62 V HN 2.150 nan 8.190 nan 0.000 0.425 63 A N 6.033 128.952 122.820 0.165 0.000 2.498 63 A HA 0.506 4.826 4.320 0.000 0.000 0.239 63 A C 0.470 178.198 177.584 0.240 0.000 1.068 63 A CA 0.219 52.438 52.037 0.303 0.000 0.766 63 A CB 0.347 19.605 19.000 0.431 0.000 1.003 63 A HN 1.005 nan 8.150 nan 0.000 0.497 64 L N 1.250 122.617 121.223 0.241 0.000 2.590 64 L HA 0.257 4.597 4.340 0.000 0.000 0.181 64 L C 1.069 178.003 176.870 0.107 0.000 1.134 64 L CA 0.631 55.560 54.840 0.149 0.000 0.850 64 L CB -0.003 42.141 42.059 0.141 0.000 1.172 64 L HN 0.652 nan 8.230 nan 0.000 0.498 65 S N -0.970 114.781 115.700 0.085 0.000 2.538 65 S HA 0.608 5.078 4.470 0.000 0.000 0.288 65 S C -1.159 173.380 174.600 -0.102 0.000 1.108 65 S CA -0.633 57.571 58.200 0.005 0.000 0.971 65 S CB 1.346 64.539 63.200 -0.012 0.000 1.041 65 S HN 0.216 nan 8.310 nan 0.000 0.483 66 C N 3.499 122.705 119.300 -0.156 0.000 2.712 66 C HA 0.746 5.206 4.460 0.000 0.000 0.308 66 C C -0.286 174.488 174.990 -0.361 0.000 1.201 66 C CA -0.930 57.827 59.018 -0.435 0.000 1.554 66 C CB 1.539 29.028 27.740 -0.418 0.000 2.117 66 C HN 0.993 nan 8.230 nan 0.000 0.480 67 R N 1.943 122.107 120.500 -0.561 0.000 2.670 67 R HA 0.803 5.143 4.340 0.000 0.000 0.289 67 R C -1.395 174.667 176.300 -0.397 0.000 0.965 67 R CA -0.537 55.360 56.100 -0.338 0.000 0.899 67 R CB 1.486 31.637 30.300 -0.247 0.000 1.173 67 R HN 0.750 nan 8.270 nan 0.000 0.456 68 M N 3.466 122.945 119.600 -0.202 0.000 2.142 68 M HA 0.369 4.849 4.480 0.000 0.000 0.299 68 M C -1.922 174.154 176.300 -0.373 0.000 0.960 68 M CA -0.278 54.871 55.300 -0.252 0.000 0.920 68 M CB 1.831 34.384 32.600 -0.078 0.000 1.541 68 M HN 0.481 nan 8.290 nan 0.000 0.429 69 D N 4.689 124.800 120.400 -0.483 0.000 2.381 69 D HA 0.255 4.895 4.640 0.000 0.000 0.235 69 D C -1.382 174.366 176.300 -0.920 0.000 1.068 69 D CA 0.119 53.818 54.000 -0.502 0.000 0.832 69 D CB 0.934 41.535 40.800 -0.332 0.000 1.101 69 D HN 0.524 nan 8.370 nan 0.000 0.515 70 Y N 1.488 121.531 120.300 -0.429 0.000 2.313 70 Y HA 0.173 4.723 4.550 0.000 0.000 0.332 70 Y C 0.762 176.505 175.900 -0.262 0.000 1.071 70 Y CA -0.562 57.323 58.100 -0.357 0.000 1.169 70 Y CB 0.690 39.077 38.460 -0.122 0.000 1.192 70 Y HN 0.314 nan 8.280 nan 0.000 0.487 71 F N 0.232 120.275 119.950 0.155 0.000 2.619 71 F HA 0.364 4.891 4.527 0.000 0.000 0.281 71 F C 0.306 176.158 175.800 0.086 0.000 1.065 71 F CA -0.534 57.523 58.000 0.094 0.000 1.304 71 F CB 0.256 39.288 39.000 0.055 0.000 1.059 71 F HN 0.187 nan 8.300 nan 0.000 0.648 72 R N 0.747 121.410 120.500 0.271 0.000 2.673 72 R HA 0.438 4.778 4.340 0.000 0.000 0.281 72 R C -2.788 173.597 176.300 0.143 0.000 0.991 72 R CA -1.810 54.396 56.100 0.177 0.000 0.896 72 R CB 1.774 32.169 30.300 0.158 0.000 1.201 72 R HN -0.185 nan 8.270 nan 0.000 0.457 73 P HA 0.289 nan 4.420 nan 0.000 0.281 73 P C -0.919 176.435 177.300 0.090 0.000 1.249 73 P CA -0.370 62.779 63.100 0.082 0.000 0.810 73 P CB 1.267 32.995 31.700 0.047 0.000 1.008 74 L N 1.046 122.328 121.223 0.099 0.000 2.362 74 L HA 0.635 4.975 4.340 0.000 0.000 0.271 74 L C 0.872 177.792 176.870 0.083 0.000 1.002 74 L CA -0.716 54.183 54.840 0.099 0.000 0.818 74 L CB 2.260 44.398 42.059 0.133 0.000 1.298 74 L HN 0.511 nan 8.230 nan 0.000 0.420 75 G N 0.738 109.577 108.800 0.066 0.000 2.521 75 G HA2 0.640 4.601 3.960 0.000 0.000 0.323 75 G HA3 0.640 4.601 3.960 0.000 0.000 0.323 75 G C -0.467 174.457 174.900 0.039 0.000 1.211 75 G CA -0.512 44.617 45.100 0.048 0.000 0.979 75 G HN 0.739 nan 8.290 nan 0.000 0.490 76 A N -1.332 121.500 122.820 0.020 0.000 2.540 76 A HA 0.512 4.832 4.320 0.000 0.000 0.239 76 A C 1.574 179.164 177.584 0.010 0.000 1.061 76 A CA 1.429 53.466 52.037 0.000 0.000 0.758 76 A CB -0.300 18.690 19.000 -0.017 0.000 0.991 76 A HN 2.557 nan 8.150 nan 0.000 0.502 77 G N 0.796 109.602 108.800 0.010 0.000 2.284 77 G HA2 0.142 4.102 3.960 0.000 0.000 0.230 77 G HA3 0.142 4.102 3.960 0.000 0.000 0.230 77 G C 0.740 175.663 174.900 0.038 0.000 1.021 77 G CA 0.383 45.495 45.100 0.018 0.000 0.619 77 G HN 2.314 nan 8.290 nan 0.000 0.510 78 A N 1.603 124.453 122.820 0.051 0.000 2.548 78 A HA 0.518 4.838 4.320 0.000 0.000 0.247 78 A C 0.796 178.429 177.584 0.082 0.000 1.067 78 A CA 0.419 52.496 52.037 0.067 0.000 0.757 78 A CB 0.138 19.187 19.000 0.082 0.000 0.996 78 A HN 0.412 nan 8.150 nan 0.000 0.504 79 R N 1.626 122.167 120.500 0.068 0.000 2.265 79 R HA 0.464 4.804 4.340 0.000 0.000 0.314 79 R C -0.547 175.796 176.300 0.072 0.000 1.053 79 R CA -0.308 55.833 56.100 0.068 0.000 0.931 79 R CB 0.992 31.320 30.300 0.047 0.000 1.024 79 R HN 0.506 nan 8.270 nan 0.000 0.457 80 V N 2.100 122.062 119.914 0.081 0.000 2.962 80 V HA 0.455 4.575 4.120 0.000 0.000 0.313 80 V C -0.898 175.209 176.094 0.022 0.000 1.099 80 V CA -0.643 61.694 62.300 0.061 0.000 0.971 80 V CB 2.700 34.578 31.823 0.091 0.000 1.028 80 V HN 0.776 nan 8.190 nan 0.000 0.430 81 E N 2.566 122.765 120.200 -0.001 0.000 2.317 81 E HA 0.780 5.130 4.350 0.000 0.000 0.270 81 E C -1.209 175.359 176.600 -0.053 0.000 0.885 81 E CA -0.806 55.579 56.400 -0.025 0.000 0.760 81 E CB 2.268 31.962 29.700 -0.010 0.000 1.227 81 E HN 0.937 nan 8.360 nan 0.000 0.434 82 A N 2.922 125.692 122.820 -0.083 0.000 2.304 82 A HA 0.581 4.901 4.320 0.000 0.000 0.314 82 A C -0.714 176.825 177.584 -0.075 0.000 1.187 82 A CA -0.629 51.339 52.037 -0.115 0.000 0.810 82 A CB 0.576 19.456 19.000 -0.199 0.000 1.183 82 A HN 0.556 nan 8.150 nan 0.000 0.487 83 R N 1.893 122.365 120.500 -0.046 0.000 2.288 83 R HA 0.579 4.919 4.340 0.000 0.000 0.326 83 R C -0.325 175.983 176.300 0.014 0.000 0.959 83 R CA -0.191 55.905 56.100 -0.006 0.000 0.834 83 R CB 1.938 32.240 30.300 0.004 0.000 1.157 83 R HN 0.750 nan 8.270 nan 0.000 0.470 84 A N 3.092 125.933 122.820 0.034 0.000 2.276 84 A HA 0.605 4.925 4.320 0.000 0.000 0.316 84 A C -0.022 177.657 177.584 0.159 0.000 1.229 84 A CA -0.645 51.448 52.037 0.093 0.000 0.851 84 A CB 0.841 19.879 19.000 0.064 0.000 1.165 84 A HN 0.536 nan 8.150 nan 0.000 0.513 85 V N 0.310 120.343 119.914 0.198 0.000 2.914 85 V HA 0.653 4.773 4.120 0.000 0.000 0.314 85 V C -0.294 175.924 176.094 0.207 0.000 1.084 85 V CA -0.881 61.527 62.300 0.180 0.000 0.963 85 V CB 1.592 33.473 31.823 0.096 0.000 1.025 85 V HN 0.932 nan 8.190 nan 0.000 0.432 86 E N 1.520 121.784 120.200 0.107 0.000 2.289 86 E HA 0.459 4.809 4.350 0.000 0.000 0.278 86 E C -0.139 176.359 176.600 -0.169 0.000 1.032 86 E CA -0.319 55.959 56.400 -0.204 0.000 0.854 86 E CB 1.936 31.545 29.700 -0.152 0.000 1.046 86 E HN 0.652 nan 8.360 nan 0.000 0.409 87 V N 3.751 123.517 119.914 -0.247 0.000 3.212 87 V HA 0.116 4.236 4.120 0.000 0.000 0.244 87 V C 0.066 176.081 176.094 -0.132 0.000 1.151 87 V CA 0.418 62.640 62.300 -0.129 0.000 1.119 87 V CB 0.183 31.956 31.823 -0.084 0.000 0.838 87 V HN 0.693 nan 8.190 nan 0.000 0.470 88 N N -0.215 118.367 118.700 -0.196 0.000 2.371 88 N HA 0.479 5.219 4.740 0.000 0.000 0.280 88 N C -1.819 173.595 175.510 -0.159 0.000 1.084 88 N CA -0.414 52.556 53.050 -0.133 0.000 0.892 88 N CB 2.051 40.488 38.487 -0.082 0.000 1.653 88 N HN 0.033 nan 8.380 nan 0.000 0.480 89 L N 2.194 123.359 121.223 -0.097 0.000 2.404 89 L HA 0.721 5.061 4.340 0.000 0.000 0.272 89 L C -1.135 175.713 176.870 -0.037 0.000 0.980 89 L CA -0.001 54.798 54.840 -0.068 0.000 0.836 89 L CB 1.420 43.447 42.059 -0.052 0.000 1.238 89 L HN 0.586 nan 8.230 nan 0.000 0.408 90 S N 3.363 119.047 115.700 -0.027 0.000 2.759 90 S HA 0.528 4.998 4.470 0.000 0.000 0.310 90 S C 0.864 175.447 174.600 -0.029 0.000 1.123 90 S CA -0.664 57.524 58.200 -0.021 0.000 0.959 90 S CB 2.028 65.222 63.200 -0.010 0.000 1.172 90 S HN 0.733 nan 8.310 nan 0.000 0.539 91 R N 0.244 120.727 120.500 -0.028 0.000 2.081 91 R HA 0.011 4.351 4.340 0.000 0.000 0.235 91 R C 0.992 177.244 176.300 -0.080 0.000 1.131 91 R CA 1.366 57.440 56.100 -0.042 0.000 0.960 91 R CB -0.000 30.283 30.300 -0.028 0.000 0.856 91 R HN 0.306 nan 8.270 nan 0.000 0.436 92 R N -0.148 120.306 120.500 -0.076 0.000 2.365 92 R HA 0.137 4.477 4.340 0.000 0.000 0.223 92 R C 0.233 176.435 176.300 -0.163 0.000 0.899 92 R CA 0.640 56.642 56.100 -0.164 0.000 1.059 92 R CB 1.024 31.284 30.300 -0.066 0.000 1.086 92 R HN 0.390 nan 8.270 nan 0.000 0.522 93 T N -2.951 111.576 114.554 -0.045 0.000 2.843 93 T HA 0.852 5.202 4.350 0.000 0.000 0.302 93 T C -1.134 173.588 174.700 0.037 0.000 1.232 93 T CA -0.760 61.354 62.100 0.025 0.000 1.009 93 T CB 2.627 71.549 68.868 0.090 0.000 1.254 93 T HN 0.048 nan 8.240 nan 0.000 0.504 94 A N 0.720 123.600 122.820 0.100 0.000 2.594 94 A HA 0.826 5.146 4.320 0.000 0.000 0.295 94 A C -0.566 177.097 177.584 0.132 0.000 1.071 94 A CA -0.852 51.229 52.037 0.073 0.000 0.685 94 A CB 1.747 20.847 19.000 0.166 0.000 1.285 94 A HN 0.979 nan 8.150 nan 0.000 0.405 95 T N 1.073 115.567 114.554 -0.100 0.000 2.876 95 T HA 0.713 5.063 4.350 0.000 0.000 0.289 95 T C -1.590 172.940 174.700 -0.283 0.000 1.014 95 T CA -0.040 62.059 62.100 -0.001 0.000 0.986 95 T CB 0.832 69.690 68.868 -0.017 0.000 1.021 95 T HN 0.429 nan 8.240 nan 0.000 0.458 96 Y N 0.693 121.100 120.300 0.178 0.000 2.545 96 Y HA 0.648 5.198 4.550 0.000 0.000 0.348 96 Y C 0.169 176.148 175.900 0.133 0.000 1.002 96 Y CA -1.322 56.890 58.100 0.188 0.000 1.039 96 Y CB 1.749 40.419 38.460 0.350 0.000 1.271 96 Y HN 0.493 nan 8.280 nan 0.000 0.467 97 R N 1.379 122.021 120.500 0.237 0.000 2.460 97 R HA 0.850 5.191 4.340 0.000 0.000 0.303 97 R C -2.177 174.234 176.300 0.186 0.000 0.968 97 R CA -0.593 55.611 56.100 0.173 0.000 0.889 97 R CB 1.194 31.551 30.300 0.095 0.000 1.123 97 R HN 0.561 nan 8.270 nan 0.000 0.455 98 V N 4.193 124.212 119.914 0.176 0.000 2.443 98 V HA 0.273 4.393 4.120 0.000 0.000 0.293 98 V C -0.664 175.443 176.094 0.023 0.000 1.021 98 V CA -0.786 61.540 62.300 0.043 0.000 0.848 98 V CB 1.649 33.357 31.823 -0.193 0.000 0.998 98 V HN 0.856 nan 8.190 nan 0.000 0.424 99 E N 3.267 123.475 120.200 0.013 0.000 2.197 99 E HA 0.493 4.843 4.350 0.000 0.000 0.281 99 E C -1.039 175.550 176.600 -0.017 0.000 0.995 99 E CA -0.585 55.827 56.400 0.021 0.000 0.808 99 E CB 2.482 32.207 29.700 0.043 0.000 1.093 99 E HN 0.426 nan 8.360 nan 0.000 0.394 100 V N 4.339 124.240 119.914 -0.021 0.000 2.350 100 V HA 0.209 4.329 4.120 0.000 0.000 0.276 100 V C -0.103 176.000 176.094 0.015 0.000 1.028 100 V CA -0.541 61.737 62.300 -0.038 0.000 0.860 100 V CB 1.177 32.958 31.823 -0.070 0.000 0.990 100 V HN 0.395 nan 8.190 nan 0.000 0.453 101 V N 3.793 123.715 119.914 0.014 0.000 2.680 101 V HA 0.706 4.826 4.120 0.000 0.000 0.309 101 V C -0.104 176.011 176.094 0.037 0.000 1.052 101 V CA -0.408 61.913 62.300 0.034 0.000 0.908 101 V CB 2.189 34.028 31.823 0.026 0.000 1.001 101 V HN 0.798 nan 8.190 nan 0.000 0.431 102 S N 2.518 118.247 115.700 0.048 0.000 2.736 102 S HA 0.466 4.936 4.470 0.000 0.000 0.285 102 S C -0.422 174.205 174.600 0.045 0.000 1.163 102 S CA -0.435 57.796 58.200 0.051 0.000 1.025 102 S CB 0.717 63.957 63.200 0.067 0.000 1.030 102 S HN 0.813 nan 8.310 nan 0.000 0.486 103 E N 2.706 122.927 120.200 0.036 0.000 2.297 103 E HA -0.215 4.135 4.350 0.000 0.000 0.228 103 E C 0.931 177.548 176.600 0.028 0.000 1.213 103 E CA 1.383 57.801 56.400 0.030 0.000 0.712 103 E CB -1.898 27.821 29.700 0.032 0.000 1.202 103 E HN 1.643 nan 8.360 nan 0.000 0.376 104 G N -0.957 107.858 108.800 0.026 0.000 2.189 104 G HA2 -0.362 3.598 3.960 0.000 0.000 0.267 104 G HA3 -0.362 3.598 3.960 0.000 0.000 0.267 104 G C 0.211 175.128 174.900 0.029 0.000 0.975 104 G CA 0.951 46.065 45.100 0.023 0.000 0.644 104 G HN 0.208 nan 8.290 nan 0.000 0.537 105 K N -0.099 120.325 120.400 0.040 0.000 2.159 105 K HA 0.570 4.890 4.320 0.000 0.000 0.266 105 K C -0.172 176.472 176.600 0.075 0.000 0.975 105 K CA -1.184 55.134 56.287 0.052 0.000 0.865 105 K CB 2.140 34.675 32.500 0.058 0.000 1.087 105 K HN 0.203 nan 8.250 nan 0.000 0.446 106 L N 4.227 125.505 121.223 0.093 0.000 2.407 106 L HA 0.038 4.378 4.340 0.000 0.000 0.282 106 L C 0.758 177.772 176.870 0.240 0.000 1.110 106 L CA 0.374 55.306 54.840 0.153 0.000 0.863 106 L CB 0.476 42.633 42.059 0.163 0.000 1.207 106 L HN 0.476 nan 8.230 nan 0.000 0.454 107 V N 4.796 124.816 119.914 0.176 0.000 2.535 107 V HA 0.321 4.441 4.120 0.000 0.000 0.246 107 V C 0.961 177.111 176.094 0.095 0.000 1.045 107 V CA 1.146 63.544 62.300 0.162 0.000 1.058 107 V CB -0.546 31.339 31.823 0.104 0.000 0.689 107 V HN 0.909 nan 8.190 nan 0.000 0.461 108 A N -0.606 122.198 122.820 -0.027 0.000 2.612 108 A HA 0.742 5.062 4.320 0.000 0.000 0.293 108 A C -2.033 175.398 177.584 -0.255 0.000 1.075 108 A CA -0.410 51.390 52.037 -0.395 0.000 0.680 108 A CB 1.758 20.532 19.000 -0.378 0.000 1.279 108 A HN 0.107 nan 8.150 nan 0.000 0.411 109 L N 0.944 121.922 121.223 -0.409 0.000 2.381 109 L HA 0.873 5.213 4.340 0.000 0.000 0.274 109 L C -1.507 175.304 176.870 -0.098 0.000 0.988 109 L CA -0.469 54.314 54.840 -0.095 0.000 0.824 109 L CB 1.400 43.522 42.059 0.104 0.000 1.263 109 L HN 0.779 nan 8.230 nan 0.000 0.410 110 F N 3.500 123.331 119.950 -0.199 0.000 2.532 110 F HA 0.830 5.357 4.527 0.000 0.000 0.321 110 F C -0.748 174.942 175.800 -0.183 0.000 1.089 110 F CA -0.185 57.676 58.000 -0.232 0.000 0.926 110 F CB 2.186 41.008 39.000 -0.297 0.000 1.168 110 F HN 0.515 nan 8.300 nan 0.000 0.459 111 T N 3.747 117.974 114.554 -0.546 0.000 2.881 111 T HA 0.741 5.091 4.350 0.000 0.000 0.290 111 T C -0.514 173.699 174.700 -0.811 0.000 1.000 111 T CA -0.756 61.122 62.100 -0.370 0.000 0.978 111 T CB 1.436 70.163 68.868 -0.235 0.000 0.997 111 T HN 0.964 nan 8.240 nan 0.000 0.443 112 G N 1.209 109.714 108.800 -0.492 0.000 2.682 112 G HA2 0.638 4.598 3.960 0.000 0.000 0.300 112 G HA3 0.638 4.598 3.960 0.000 0.000 0.300 112 G C -1.103 173.733 174.900 -0.106 0.000 1.391 112 G CA -0.577 44.089 45.100 -0.723 0.000 0.990 112 G HN 0.637 nan 8.290 nan 0.000 0.501 113 T N 0.413 115.009 114.554 0.070 0.000 2.863 113 T HA 0.691 5.041 4.350 0.000 0.000 0.285 113 T C 0.056 175.004 174.700 0.412 0.000 1.009 113 T CA -0.474 61.790 62.100 0.273 0.000 0.989 113 T CB 1.660 70.605 68.868 0.128 0.000 1.004 113 T HN 1.177 nan 8.240 nan 0.000 0.455 114 V N 0.535 120.693 119.914 0.407 0.000 3.046 114 V HA 0.858 4.978 4.120 0.000 0.000 0.316 114 V C -1.099 175.155 176.094 0.266 0.000 1.104 114 V CA -1.356 61.141 62.300 0.327 0.000 1.006 114 V CB 1.871 33.826 31.823 0.219 0.000 1.058 114 V HN 0.802 nan 8.190 nan 0.000 0.440 115 F N 2.545 122.555 119.950 0.101 0.000 2.427 115 F HA 0.700 5.227 4.527 0.000 0.000 0.346 115 F C 0.497 176.328 175.800 0.051 0.000 1.120 115 F CA -0.735 57.305 58.000 0.068 0.000 1.033 115 F CB 1.270 40.302 39.000 0.052 0.000 1.126 115 F HN 0.578 nan 8.300 nan 0.000 0.462 116 R N 7.180 127.303 120.500 -0.628 0.000 2.234 116 R HA 0.412 4.752 4.340 0.000 0.000 0.324 116 R C -0.497 175.404 176.300 -0.665 0.000 1.054 116 R CA -0.573 55.249 56.100 -0.462 0.000 0.912 116 R CB 0.856 30.983 30.300 -0.287 0.000 1.030 116 R HN 0.699 nan 8.270 nan 0.000 0.455 117 L N 0.000 121.053 121.223 -0.283 0.000 2.949 117 L HA 0.000 4.340 4.340 0.000 0.000 0.249 117 L CA 0.000 54.769 54.840 -0.118 0.000 0.813 117 L CB 0.000 42.077 42.059 0.030 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502