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 2zm6_1_K DATA FIRST_RESID 11 DATA SEQUENCE KRQVASGRAY IHASYNNTIV TITDPDGNPI TWSSGGVIGY KGSRKGTPYA DATA SEQUENCE AQLAALDAAK KAMAYGMQSV DVIVRGTGAG REQAIRALQA SGLQVKSIVD DATA SEQUENCE DTPVPHNGCR PKKKF 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.407 176.600 -0.321 0.000 0.988 11 K CA 0.000 56.066 56.287 -0.368 0.000 0.838 11 K CB 0.000 32.391 32.500 -0.181 0.000 1.064 12 R N 0.809 121.150 120.500 -0.265 0.000 2.435 12 R HA 0.036 4.376 4.340 0.000 0.000 0.276 12 R C -0.812 175.484 176.300 -0.007 0.000 0.866 12 R CA -0.344 55.697 56.100 -0.097 0.000 1.085 12 R CB 0.742 31.024 30.300 -0.030 0.000 1.751 12 R HN 0.521 nan 8.270 nan 0.000 0.463 13 Q N 0.496 120.292 119.800 -0.006 0.000 2.443 13 Q HA -0.128 4.212 4.340 0.000 0.000 0.362 13 Q C -0.958 175.079 176.000 0.062 0.000 1.423 13 Q CA 0.766 56.589 55.803 0.033 0.000 1.037 13 Q CB -1.656 27.087 28.738 0.008 0.000 1.208 13 Q HN 0.137 nan 8.270 nan 0.000 0.334 14 V N 0.756 120.733 119.914 0.104 0.000 2.315 14 V HA 0.605 4.725 4.120 0.000 0.000 0.265 14 V C 0.657 176.797 176.094 0.077 0.000 1.019 14 V CA -0.177 62.177 62.300 0.090 0.000 0.824 14 V CB 1.303 33.191 31.823 0.110 0.000 1.072 14 V HN 0.597 nan 8.190 nan 0.000 0.448 15 A N 3.396 126.249 122.820 0.055 0.000 2.346 15 A HA 0.698 5.018 4.320 0.000 0.000 0.252 15 A C 0.748 178.352 177.584 0.033 0.000 1.089 15 A CA 0.522 52.585 52.037 0.043 0.000 0.797 15 A CB 0.208 19.227 19.000 0.032 0.000 1.047 15 A HN 2.173 nan 8.150 nan 0.000 0.494 16 S N -1.404 114.312 115.700 0.025 0.000 3.162 16 S HA 0.242 4.712 4.470 0.000 0.000 0.840 16 S C 0.150 174.761 174.600 0.018 0.000 0.985 16 S CA 0.642 58.852 58.200 0.017 0.000 1.295 16 S CB -1.521 61.687 63.200 0.014 0.000 1.006 16 S HN 2.716 nan 8.310 nan 0.000 0.370 17 G N 3.253 112.061 108.800 0.013 0.000 2.871 17 G HA2 0.743 4.703 3.960 0.000 0.000 0.282 17 G HA3 0.743 4.703 3.960 0.000 0.000 0.282 17 G C -1.259 173.644 174.900 0.004 0.000 1.212 17 G CA -1.203 43.906 45.100 0.016 0.000 0.812 17 G HN 0.880 nan 8.290 nan 0.000 0.547 18 R N -0.755 119.755 120.500 0.018 0.000 2.670 18 R HA 0.698 5.038 4.340 0.000 0.000 0.289 18 R C -0.938 175.376 176.300 0.023 0.000 0.965 18 R CA -0.645 55.447 56.100 -0.014 0.000 0.899 18 R CB 2.394 32.679 30.300 -0.026 0.000 1.173 18 R HN 0.650 nan 8.270 nan 0.000 0.456 19 A N 2.898 125.697 122.820 -0.035 0.000 2.360 19 A HA 0.403 4.723 4.320 0.000 0.000 0.309 19 A C -1.374 176.209 177.584 -0.003 0.000 1.311 19 A CA -0.501 51.548 52.037 0.021 0.000 0.805 19 A CB 0.211 19.214 19.000 0.005 0.000 1.144 19 A HN 0.677 nan 8.150 nan 0.000 0.486 20 Y N 2.144 122.454 120.300 0.017 0.000 2.350 20 Y HA 0.479 5.029 4.550 0.000 0.000 0.340 20 Y C 0.267 176.191 175.900 0.040 0.000 1.006 20 Y CA 0.073 58.185 58.100 0.020 0.000 1.166 20 Y CB 1.141 39.603 38.460 0.004 0.000 1.168 20 Y HN 0.516 nan 8.280 nan 0.000 0.502 21 I N 4.141 124.818 120.570 0.179 0.000 2.382 21 I HA 0.165 4.335 4.170 0.000 0.000 0.285 21 I C -0.827 175.393 176.117 0.171 0.000 1.007 21 I CA -0.782 60.601 61.300 0.140 0.000 1.142 21 I CB 0.982 39.023 38.000 0.069 0.000 1.289 21 I HN 0.553 nan 8.210 nan 0.000 0.453 22 H N 6.259 125.363 119.070 0.058 0.000 2.741 22 H HA 0.656 5.212 4.556 0.000 0.000 0.282 22 H C -0.538 174.796 175.328 0.010 0.000 1.122 22 H CA -0.469 55.598 56.048 0.031 0.000 1.293 22 H CB 0.871 30.641 29.762 0.013 0.000 1.415 22 H HN 0.716 nan 8.280 nan 0.000 0.472 23 A N 4.105 126.754 122.820 -0.285 0.000 2.301 23 A HA 0.584 4.904 4.320 0.000 0.000 0.312 23 A C -0.121 177.203 177.584 -0.434 0.000 1.182 23 A CA -0.233 51.620 52.037 -0.307 0.000 0.826 23 A CB 0.831 19.723 19.000 -0.181 0.000 1.134 23 A HN 0.671 nan 8.150 nan 0.000 0.501 24 S N 0.516 116.014 115.700 -0.337 0.000 2.740 24 S HA 0.580 5.050 4.470 0.000 0.000 0.300 24 S C -0.437 174.039 174.600 -0.208 0.000 1.147 24 S CA -0.351 57.701 58.200 -0.247 0.000 0.871 24 S CB 0.678 63.781 63.200 -0.162 0.000 1.173 24 S HN 0.553 nan 8.310 nan 0.000 0.510 25 Y N 1.190 121.459 120.300 -0.053 0.000 2.470 25 Y HA 0.420 4.970 4.550 0.000 0.000 0.284 25 Y C 1.337 177.223 175.900 -0.023 0.000 1.188 25 Y CA -0.063 58.019 58.100 -0.030 0.000 1.269 25 Y CB 0.334 38.783 38.460 -0.019 0.000 1.094 25 Y HN 0.505 nan 8.280 nan 0.000 0.518 26 N N -0.228 118.519 118.700 0.079 0.000 2.011 26 N HA 0.049 4.789 4.740 0.000 0.000 0.228 26 N C -1.016 174.513 175.510 0.033 0.000 1.378 26 N CA 0.198 53.283 53.050 0.058 0.000 0.852 26 N CB 0.778 39.301 38.487 0.060 0.000 1.111 26 N HN 0.204 nan 8.380 nan 0.000 0.497 27 N N -0.390 118.314 118.700 0.007 0.000 5.084 27 N HA 0.008 4.748 4.740 0.000 0.000 0.168 27 N C -2.091 173.407 175.510 -0.020 0.000 1.032 27 N CA 0.017 53.076 53.050 0.016 0.000 1.105 27 N CB 0.453 38.969 38.487 0.049 0.000 1.554 27 N HN -0.260 nan 8.380 nan 0.000 0.789 28 T N 3.503 118.055 114.554 -0.003 0.000 2.797 28 T HA 0.730 5.080 4.350 0.000 0.000 0.279 28 T C -0.027 174.703 174.700 0.050 0.000 0.991 28 T CA -0.525 61.563 62.100 -0.019 0.000 0.979 28 T CB 0.200 69.054 68.868 -0.023 0.000 0.943 28 T HN 0.511 nan 8.240 nan 0.000 0.444 29 I N 0.131 120.751 120.570 0.084 0.000 2.785 29 I HA 0.913 5.083 4.170 0.000 0.000 0.302 29 I C -1.157 175.053 176.117 0.156 0.000 1.069 29 I CA -1.176 60.212 61.300 0.147 0.000 1.045 29 I CB 1.895 40.004 38.000 0.182 0.000 1.236 29 I HN 0.279 nan 8.210 nan 0.000 0.429 30 V N 2.523 122.542 119.914 0.174 0.000 3.019 30 V HA 0.734 4.854 4.120 0.000 0.000 0.317 30 V C -0.208 176.010 176.094 0.207 0.000 1.094 30 V CA -0.315 62.083 62.300 0.163 0.000 1.000 30 V CB 2.208 34.103 31.823 0.120 0.000 1.060 30 V HN 0.967 nan 8.190 nan 0.000 0.443 31 T N 3.346 118.012 114.554 0.186 0.000 3.041 31 T HA 0.536 4.886 4.350 0.000 0.000 0.321 31 T C -1.261 173.542 174.700 0.172 0.000 1.184 31 T CA -0.300 61.911 62.100 0.185 0.000 1.050 31 T CB 1.345 70.248 68.868 0.058 0.000 1.159 31 T HN 0.305 nan 8.240 nan 0.000 0.469 32 I N 2.552 123.202 120.570 0.133 0.000 2.433 32 I HA 0.636 4.806 4.170 0.000 0.000 0.292 32 I C 0.418 176.582 176.117 0.079 0.000 1.001 32 I CA -0.460 60.897 61.300 0.094 0.000 1.119 32 I CB 1.692 39.708 38.000 0.026 0.000 1.289 32 I HN 0.671 nan 8.210 nan 0.000 0.438 33 T N 3.684 118.302 114.554 0.107 0.000 2.901 33 T HA 0.488 4.838 4.350 0.000 0.000 0.293 33 T C -1.082 173.657 174.700 0.066 0.000 1.084 33 T CA -0.647 61.506 62.100 0.089 0.000 1.008 33 T CB 1.581 70.536 68.868 0.145 0.000 1.170 33 T HN 0.634 nan 8.240 nan 0.000 0.509 34 D N 2.774 123.205 120.400 0.052 0.000 2.313 34 D HA 0.349 4.989 4.640 0.000 0.000 0.247 34 D C -1.763 174.567 176.300 0.050 0.000 1.094 34 D CA -1.913 52.114 54.000 0.045 0.000 0.925 34 D CB 0.289 41.115 40.800 0.043 0.000 1.188 34 D HN 0.155 nan 8.370 nan 0.000 0.430 35 P HA -0.264 nan 4.420 nan 0.000 0.225 35 P C 0.577 177.901 177.300 0.041 0.000 1.154 35 P CA 1.772 64.892 63.100 0.033 0.000 0.933 35 P CB 0.054 31.770 31.700 0.025 0.000 0.790 36 D N -2.628 117.795 120.400 0.039 0.000 2.265 36 D HA -0.005 4.635 4.640 0.000 0.000 0.208 36 D C 1.467 177.796 176.300 0.048 0.000 0.977 36 D CA 1.793 55.815 54.000 0.036 0.000 0.871 36 D CB -0.651 40.166 40.800 0.029 0.000 0.925 36 D HN 0.302 nan 8.370 nan 0.000 0.485 37 G N -0.358 108.483 108.800 0.067 0.000 2.154 37 G HA2 -0.232 3.728 3.960 0.000 0.000 0.186 37 G HA3 -0.232 3.728 3.960 0.000 0.000 0.186 37 G C -0.196 174.729 174.900 0.042 0.000 1.000 37 G CA -0.455 44.700 45.100 0.091 0.000 0.664 37 G HN 0.305 nan 8.290 nan 0.000 0.513 38 N N 2.362 121.083 118.700 0.035 0.000 2.426 38 N HA 0.524 5.264 4.740 0.000 0.000 0.275 38 N C -2.360 173.161 175.510 0.018 0.000 1.019 38 N CA -1.417 51.641 53.050 0.013 0.000 0.941 38 N CB 1.969 40.467 38.487 0.017 0.000 1.123 38 N HN 0.060 nan 8.380 nan 0.000 0.486 39 P HA 0.014 nan 4.420 nan 0.000 0.265 39 P C 0.010 177.326 177.300 0.026 0.000 1.222 39 P CA 0.259 63.368 63.100 0.014 0.000 0.767 39 P CB 0.743 32.436 31.700 -0.012 0.000 0.801 40 I N 1.855 122.423 120.570 -0.003 0.000 2.405 40 I HA 0.061 4.231 4.170 0.000 0.000 0.236 40 I C 1.360 177.406 176.117 -0.119 0.000 1.071 40 I CA 1.112 62.355 61.300 -0.095 0.000 1.398 40 I CB -0.292 37.595 38.000 -0.188 0.000 1.162 40 I HN 0.329 nan 8.210 nan 0.000 0.432 41 T N 1.686 116.181 114.554 -0.099 0.000 2.909 41 T HA 0.452 4.802 4.350 0.000 0.000 0.299 41 T C -2.212 172.552 174.700 0.107 0.000 1.073 41 T CA -0.671 61.390 62.100 -0.066 0.000 0.999 41 T CB 1.400 70.150 68.868 -0.197 0.000 1.098 41 T HN 0.380 nan 8.240 nan 0.000 0.477 42 W N 2.402 123.665 121.300 -0.060 0.000 3.129 42 W HA 0.741 5.401 4.660 0.000 0.000 0.333 42 W C -1.729 174.776 176.519 -0.024 0.000 1.141 42 W CA -0.942 56.382 57.345 -0.035 0.000 1.224 42 W CB 1.021 30.462 29.460 -0.033 0.000 1.393 42 W HN 0.650 nan 8.180 nan 0.000 0.499 43 S N 2.260 118.094 115.700 0.224 0.000 2.557 43 S HA 0.567 5.037 4.470 0.000 0.000 0.291 43 S C -0.083 174.660 174.600 0.239 0.000 1.116 43 S CA -0.144 58.091 58.200 0.058 0.000 0.992 43 S CB 1.525 64.697 63.200 -0.047 0.000 1.028 43 S HN 0.666 nan 8.310 nan 0.000 0.484 44 S N 3.550 119.401 115.700 0.252 0.000 2.590 44 S HA 0.727 5.197 4.470 0.000 0.000 0.282 44 S C 1.189 175.869 174.600 0.134 0.000 1.136 44 S CA 0.059 58.414 58.200 0.257 0.000 1.030 44 S CB 0.472 63.888 63.200 0.359 0.000 1.195 44 S HN 0.828 nan 8.310 nan 0.000 0.506 45 G N -0.172 108.709 108.800 0.134 0.000 2.599 45 G HA2 0.294 4.254 3.960 0.000 0.000 0.210 45 G HA3 0.294 4.254 3.960 0.000 0.000 0.210 45 G C 1.402 176.377 174.900 0.125 0.000 1.177 45 G CA 0.325 45.498 45.100 0.122 0.000 0.835 45 G HN 0.991 nan 8.290 nan 0.000 0.575 46 G N 0.372 109.250 108.800 0.130 0.000 2.516 46 G HA2 -0.108 3.852 3.960 0.000 0.000 0.221 46 G HA3 -0.108 3.852 3.960 0.000 0.000 0.221 46 G C 1.567 176.511 174.900 0.074 0.000 1.107 46 G CA 1.068 46.237 45.100 0.115 0.000 0.747 46 G HN 0.338 nan 8.290 nan 0.000 0.567 47 V N 0.443 120.393 119.914 0.060 0.000 2.591 47 V HA -0.009 4.111 4.120 0.000 0.000 0.249 47 V C 2.657 178.720 176.094 -0.052 0.000 1.053 47 V CA 1.060 63.353 62.300 -0.011 0.000 1.068 47 V CB -0.158 31.622 31.823 -0.073 0.000 0.689 47 V HN 0.439 nan 8.190 nan 0.000 0.462 48 I N 0.367 120.908 120.570 -0.048 0.000 2.060 48 I HA -0.045 4.125 4.170 0.000 0.000 0.233 48 I C 2.085 178.118 176.117 -0.141 0.000 1.054 48 I CA 2.058 63.292 61.300 -0.109 0.000 1.318 48 I CB -0.606 37.313 38.000 -0.135 0.000 1.054 48 I HN 0.391 nan 8.210 nan 0.000 0.395 49 G N -2.446 106.250 108.800 -0.174 0.000 3.765 49 G HA2 0.113 4.073 3.960 0.000 0.000 0.153 49 G HA3 0.113 4.073 3.960 0.000 0.000 0.153 49 G C 0.048 174.895 174.900 -0.087 0.000 1.286 49 G CA -0.443 44.554 45.100 -0.172 0.000 0.814 49 G HN 0.176 nan 8.290 nan 0.000 0.772 50 Y N 1.389 121.706 120.300 0.028 0.000 2.550 50 Y HA 0.255 4.805 4.550 0.000 0.000 0.343 50 Y C 1.651 177.571 175.900 0.033 0.000 1.245 50 Y CA 0.474 58.596 58.100 0.036 0.000 1.462 50 Y CB 0.884 39.372 38.460 0.046 0.000 1.340 50 Y HN -0.100 nan 8.280 nan 0.000 0.604 51 K N 1.069 121.605 120.400 0.227 0.000 2.491 51 K HA 0.234 4.554 4.320 0.000 0.000 0.211 51 K C 0.630 177.283 176.600 0.088 0.000 1.210 51 K CA 0.351 56.714 56.287 0.126 0.000 1.003 51 K CB 1.346 33.903 32.500 0.095 0.000 1.009 51 K HN 0.904 nan 8.250 nan 0.000 0.577 52 G N -0.009 108.834 108.800 0.071 0.000 3.321 52 G HA2 -0.062 3.898 3.960 0.000 0.000 0.169 52 G HA3 -0.062 3.898 3.960 0.000 0.000 0.169 52 G C 0.487 175.394 174.900 0.013 0.000 1.153 52 G CA 0.155 45.278 45.100 0.038 0.000 1.007 52 G HN -0.080 nan 8.290 nan 0.000 0.668 53 S N -0.080 115.619 115.700 -0.003 0.000 2.428 53 S HA -0.191 4.279 4.470 0.000 0.000 0.240 53 S C 2.388 176.956 174.600 -0.054 0.000 1.036 53 S CA 2.247 60.437 58.200 -0.017 0.000 1.009 53 S CB -0.363 62.825 63.200 -0.020 0.000 0.803 53 S HN 0.460 nan 8.310 nan 0.000 0.486 54 R N 0.654 121.092 120.500 -0.103 0.000 2.091 54 R HA -0.097 4.243 4.340 0.000 0.000 0.238 54 R C 2.446 178.624 176.300 -0.204 0.000 1.136 54 R CA 1.858 57.800 56.100 -0.263 0.000 0.959 54 R CB -0.300 29.715 30.300 -0.476 0.000 0.856 54 R HN 0.483 nan 8.270 nan 0.000 0.437 55 K N -0.214 120.154 120.400 -0.054 0.000 2.074 55 K HA -0.118 4.202 4.320 0.000 0.000 0.209 55 K C 2.027 178.631 176.600 0.007 0.000 1.048 55 K CA 1.413 57.715 56.287 0.025 0.000 0.926 55 K CB -0.350 32.190 32.500 0.067 0.000 0.713 55 K HN 0.303 nan 8.250 nan 0.000 0.444 56 G N 1.066 109.861 108.800 -0.007 0.000 2.807 56 G HA2 -0.140 3.820 3.960 0.000 0.000 0.207 56 G HA3 -0.140 3.820 3.960 0.000 0.000 0.207 56 G C 0.298 175.190 174.900 -0.013 0.000 1.151 56 G CA 0.180 45.275 45.100 -0.009 0.000 0.800 56 G HN 0.208 nan 8.290 nan 0.000 0.523 57 T N 1.310 115.854 114.554 -0.017 0.000 2.869 57 T HA 0.346 4.696 4.350 0.000 0.000 0.295 57 T C -0.544 174.186 174.700 0.050 0.000 0.987 57 T CA -1.662 60.440 62.100 0.003 0.000 1.109 57 T CB 1.713 70.567 68.868 -0.023 0.000 0.932 57 T HN -0.057 nan 8.240 nan 0.000 0.518 58 P HA -0.168 nan 4.420 nan 0.000 0.218 58 P C 0.936 178.314 177.300 0.130 0.000 1.146 58 P CA 1.128 64.269 63.100 0.068 0.000 0.813 58 P CB -0.002 31.732 31.700 0.057 0.000 0.778 59 Y N 1.299 121.610 120.300 0.017 0.000 2.220 59 Y HA 0.014 4.564 4.550 0.000 0.000 0.291 59 Y C 2.662 178.616 175.900 0.091 0.000 1.129 59 Y CA 1.283 59.413 58.100 0.051 0.000 1.161 59 Y CB -1.069 37.428 38.460 0.061 0.000 0.997 59 Y HN -0.066 nan 8.280 nan 0.000 0.522 60 A N 0.540 123.476 122.820 0.192 0.000 1.883 60 A HA -0.188 4.132 4.320 0.000 0.000 0.217 60 A C 2.465 180.080 177.584 0.053 0.000 1.186 60 A CA 2.307 54.436 52.037 0.152 0.000 0.624 60 A CB -1.570 17.511 19.000 0.136 0.000 0.822 60 A HN 0.569 nan 8.150 nan 0.000 0.444 61 A N -0.940 121.904 122.820 0.040 0.000 1.883 61 A HA -0.255 4.065 4.320 0.000 0.000 0.217 61 A C 2.217 179.796 177.584 -0.009 0.000 1.186 61 A CA 1.997 54.044 52.037 0.016 0.000 0.624 61 A CB -0.710 18.296 19.000 0.010 0.000 0.822 61 A HN 0.693 nan 8.150 nan 0.000 0.444 62 Q N -0.373 119.413 119.800 -0.024 0.000 2.014 62 Q HA -0.208 4.132 4.340 0.000 0.000 0.207 62 Q C 2.059 177.990 176.000 -0.114 0.000 0.993 62 Q CA 2.044 57.811 55.803 -0.060 0.000 0.850 62 Q CB -0.300 28.401 28.738 -0.063 0.000 0.916 62 Q HN 0.679 nan 8.270 nan 0.000 0.417 63 L N 0.087 121.189 121.223 -0.201 0.000 2.042 63 L HA -0.214 4.126 4.340 0.000 0.000 0.210 63 L C 2.630 179.443 176.870 -0.094 0.000 1.076 63 L CA 1.059 55.783 54.840 -0.193 0.000 0.749 63 L CB -0.703 41.207 42.059 -0.247 0.000 0.893 63 L HN 0.356 nan 8.230 nan 0.000 0.432 64 A N 0.061 122.855 122.820 -0.044 0.000 1.883 64 A HA -0.232 4.088 4.320 0.000 0.000 0.217 64 A C 2.530 180.112 177.584 -0.004 0.000 1.186 64 A CA 2.041 54.076 52.037 -0.004 0.000 0.624 64 A CB -0.810 18.211 19.000 0.036 0.000 0.822 64 A HN 0.424 nan 8.150 nan 0.000 0.444 65 A N -0.462 122.353 122.820 -0.008 0.000 1.858 65 A HA -0.023 4.297 4.320 0.000 0.000 0.216 65 A C 2.239 179.813 177.584 -0.017 0.000 1.190 65 A CA 1.487 53.522 52.037 -0.002 0.000 0.617 65 A CB -0.673 18.326 19.000 -0.002 0.000 0.827 65 A HN 0.464 nan 8.150 nan 0.000 0.443 66 L N -0.619 120.582 121.223 -0.036 0.000 1.955 66 L HA -0.235 4.105 4.340 0.000 0.000 0.213 66 L C 2.497 179.342 176.870 -0.042 0.000 1.072 66 L CA 2.127 56.944 54.840 -0.040 0.000 0.755 66 L CB -0.656 41.370 42.059 -0.055 0.000 0.888 66 L HN 0.505 nan 8.230 nan 0.000 0.432 67 D N -0.328 120.038 120.400 -0.057 0.000 2.265 67 D HA -0.186 4.454 4.640 0.000 0.000 0.208 67 D C 1.926 178.193 176.300 -0.053 0.000 0.977 67 D CA 1.126 55.090 54.000 -0.060 0.000 0.871 67 D CB 0.199 40.952 40.800 -0.078 0.000 0.925 67 D HN 0.323 nan 8.370 nan 0.000 0.485 68 A N -0.243 122.555 122.820 -0.037 0.000 2.066 68 A HA 0.252 4.572 4.320 0.000 0.000 0.218 68 A C 2.224 179.793 177.584 -0.024 0.000 1.157 68 A CA 1.397 53.419 52.037 -0.025 0.000 0.670 68 A CB -0.432 18.575 19.000 0.011 0.000 0.804 68 A HN 0.300 nan 8.150 nan 0.000 0.453 69 A N 0.002 122.811 122.820 -0.020 0.000 1.984 69 A HA 0.058 4.378 4.320 0.000 0.000 0.214 69 A C 1.932 179.508 177.584 -0.014 0.000 1.173 69 A CA 1.125 53.154 52.037 -0.014 0.000 0.673 69 A CB -0.243 18.752 19.000 -0.008 0.000 0.830 69 A HN 0.461 nan 8.150 nan 0.000 0.453 70 K N 0.272 120.662 120.400 -0.018 0.000 2.281 70 K HA -0.116 4.204 4.320 0.000 0.000 0.203 70 K C 1.542 178.141 176.600 -0.001 0.000 1.046 70 K CA 1.438 57.719 56.287 -0.010 0.000 0.938 70 K CB -0.083 32.405 32.500 -0.020 0.000 0.737 70 K HN 0.410 nan 8.250 nan 0.000 0.458 71 K N -0.235 120.152 120.400 -0.021 0.000 2.314 71 K HA 0.097 4.417 4.320 0.000 0.000 0.198 71 K C 1.913 178.493 176.600 -0.033 0.000 1.045 71 K CA 0.558 56.834 56.287 -0.018 0.000 0.988 71 K CB 0.374 32.828 32.500 -0.076 0.000 0.783 71 K HN 0.065 nan 8.250 nan 0.000 0.484 72 A N 1.051 123.843 122.820 -0.046 0.000 1.975 72 A HA -0.028 4.292 4.320 0.000 0.000 0.215 72 A C 1.993 179.604 177.584 0.045 0.000 1.170 72 A CA 0.736 52.739 52.037 -0.057 0.000 0.656 72 A CB -0.118 18.852 19.000 -0.049 0.000 0.821 72 A HN 0.067 nan 8.150 nan 0.000 0.449 73 M N -0.114 119.518 119.600 0.053 0.000 2.319 73 M HA 0.020 4.500 4.480 0.000 0.000 0.265 73 M C 2.306 178.674 176.300 0.112 0.000 1.068 73 M CA 1.233 56.572 55.300 0.066 0.000 1.118 73 M CB -1.599 31.024 32.600 0.038 0.000 1.395 73 M HN 0.437 nan 8.290 nan 0.000 0.435 74 A N -0.313 122.607 122.820 0.167 0.000 1.978 74 A HA -0.166 4.154 4.320 0.000 0.000 0.220 74 A C 1.278 179.030 177.584 0.281 0.000 1.170 74 A CA 1.445 53.618 52.037 0.227 0.000 0.636 74 A CB -0.779 18.416 19.000 0.325 0.000 0.810 74 A HN 0.505 nan 8.150 nan 0.000 0.448 75 Y N -0.781 119.519 120.300 -0.000 0.000 2.607 75 Y HA 0.411 4.961 4.550 0.000 0.000 0.266 75 Y C 1.604 177.507 175.900 0.005 0.000 1.178 75 Y CA -0.748 57.354 58.100 0.004 0.000 1.226 75 Y CB -0.512 37.953 38.460 0.009 0.000 1.144 75 Y HN 0.385 nan 8.280 nan 0.000 0.528 76 G N 0.859 109.749 108.800 0.151 0.000 2.273 76 G HA2 -0.330 3.630 3.960 0.000 0.000 0.280 76 G HA3 -0.330 3.630 3.960 0.000 0.000 0.280 76 G C 0.281 175.225 174.900 0.073 0.000 1.047 76 G CA -0.115 45.035 45.100 0.084 0.000 0.869 76 G HN 0.261 nan 8.290 nan 0.000 0.502 77 M N -0.204 119.441 119.600 0.075 0.000 2.246 77 M HA 0.135 4.615 4.480 0.000 0.000 0.350 77 M C 1.477 177.795 176.300 0.031 0.000 1.406 77 M CA 0.747 56.075 55.300 0.046 0.000 1.089 77 M CB 0.708 33.325 32.600 0.028 0.000 1.782 77 M HN 0.445 nan 8.290 nan 0.000 0.457 78 Q N 1.154 120.969 119.800 0.025 0.000 2.514 78 Q HA 0.122 4.462 4.340 0.000 0.000 0.208 78 Q C 0.537 176.543 176.000 0.011 0.000 0.938 78 Q CA 0.315 56.128 55.803 0.017 0.000 0.892 78 Q CB 0.656 29.404 28.738 0.017 0.000 1.050 78 Q HN 0.726 nan 8.270 nan 0.000 0.595 79 S N 0.068 115.773 115.700 0.009 0.000 2.654 79 S HA 0.561 5.031 4.470 0.000 0.000 0.283 79 S C -0.754 173.846 174.600 0.001 0.000 1.180 79 S CA -0.578 57.625 58.200 0.004 0.000 1.021 79 S CB 1.177 64.379 63.200 0.003 0.000 1.018 79 S HN 0.064 nan 8.310 nan 0.000 0.532 80 V N 2.703 122.613 119.914 -0.006 0.000 3.000 80 V HA 0.367 4.487 4.120 0.000 0.000 0.300 80 V C -1.707 174.372 176.094 -0.025 0.000 1.251 80 V CA -0.990 61.302 62.300 -0.013 0.000 0.972 80 V CB 2.370 34.187 31.823 -0.010 0.000 1.065 80 V HN 0.916 nan 8.190 nan 0.000 0.431 81 D N 1.659 122.033 120.400 -0.042 0.000 2.256 81 D HA 0.590 5.230 4.640 0.000 0.000 0.240 81 D C -0.584 175.662 176.300 -0.090 0.000 1.062 81 D CA -0.244 53.719 54.000 -0.061 0.000 0.832 81 D CB 2.177 42.935 40.800 -0.069 0.000 1.135 81 D HN 0.307 nan 8.370 nan 0.000 0.484 82 V N 3.944 123.810 119.914 -0.081 0.000 2.465 82 V HA 0.369 4.489 4.120 0.000 0.000 0.279 82 V C 0.134 176.151 176.094 -0.128 0.000 1.045 82 V CA -0.486 61.761 62.300 -0.089 0.000 0.938 82 V CB 0.964 32.758 31.823 -0.049 0.000 0.986 82 V HN 0.477 nan 8.190 nan 0.000 0.467 83 I N 5.583 126.045 120.570 -0.180 0.000 2.474 83 I HA 0.580 4.750 4.170 0.000 0.000 0.294 83 I C -0.591 175.485 176.117 -0.067 0.000 1.005 83 I CA -0.916 60.264 61.300 -0.200 0.000 1.113 83 I CB 2.145 39.853 38.000 -0.487 0.000 1.289 83 I HN 0.454 nan 8.210 nan 0.000 0.436 84 V N 3.439 123.339 119.914 -0.022 0.000 2.531 84 V HA 0.652 4.772 4.120 0.000 0.000 0.301 84 V C -0.578 175.551 176.094 0.057 0.000 1.034 84 V CA -0.736 61.580 62.300 0.025 0.000 0.865 84 V CB 1.762 33.588 31.823 0.005 0.000 0.995 84 V HN 0.660 nan 8.190 nan 0.000 0.424 85 R N 3.129 123.694 120.500 0.108 0.000 2.562 85 R HA 0.820 5.160 4.340 0.000 0.000 0.298 85 R C 0.551 176.909 176.300 0.097 0.000 0.961 85 R CA 0.239 56.424 56.100 0.142 0.000 0.881 85 R CB 1.484 31.935 30.300 0.251 0.000 1.159 85 R HN 1.746 nan 8.270 nan 0.000 0.450 86 G N 1.205 110.043 108.800 0.063 0.000 2.855 86 G HA2 -0.257 3.703 3.960 0.000 0.000 0.352 86 G HA3 -0.257 3.703 3.960 0.000 0.000 0.352 86 G C -0.959 173.909 174.900 -0.054 0.000 1.415 86 G CA -0.608 44.495 45.100 0.004 0.000 0.871 86 G HN 0.490 nan 8.290 nan 0.000 0.543 87 T N 1.383 115.878 114.554 -0.099 0.000 2.809 87 T HA 0.702 5.052 4.350 0.000 0.000 0.296 87 T C 0.680 175.144 174.700 -0.394 0.000 1.015 87 T CA 0.506 62.508 62.100 -0.164 0.000 0.954 87 T CB 1.285 70.102 68.868 -0.086 0.000 0.950 87 T HN 1.533 nan 8.240 nan 0.000 0.450 88 G N 1.149 109.733 108.800 -0.360 0.000 2.714 88 G HA2 0.675 4.635 3.960 0.000 0.000 0.292 88 G HA3 0.675 4.635 3.960 0.000 0.000 0.292 88 G C -0.854 173.855 174.900 -0.319 0.000 1.308 88 G CA -0.980 43.846 45.100 -0.457 0.000 0.964 88 G HN 0.808 nan 8.290 nan 0.000 0.484 89 A N -0.395 122.273 122.820 -0.253 0.000 2.539 89 A HA 0.591 4.911 4.320 0.000 0.000 0.306 89 A C 1.150 178.691 177.584 -0.071 0.000 1.392 89 A CA 0.633 52.597 52.037 -0.121 0.000 1.060 89 A CB -0.833 18.132 19.000 -0.058 0.000 1.134 89 A HN 2.477 nan 8.150 nan 0.000 0.542 90 G N 2.019 110.784 108.800 -0.059 0.000 2.155 90 G HA2 -0.190 3.770 3.960 0.000 0.000 0.135 90 G HA3 -0.190 3.770 3.960 0.000 0.000 0.135 90 G C 0.942 175.821 174.900 -0.034 0.000 1.023 90 G CA 0.320 45.403 45.100 -0.029 0.000 0.688 90 G HN 0.849 nan 8.290 nan 0.000 0.499 91 R N 0.179 120.647 120.500 -0.054 0.000 2.094 91 R HA -0.155 4.185 4.340 0.000 0.000 0.239 91 R C 2.113 178.399 176.300 -0.023 0.000 1.137 91 R CA 2.341 58.413 56.100 -0.046 0.000 0.943 91 R CB -0.238 30.030 30.300 -0.053 0.000 0.850 91 R HN 0.407 nan 8.270 nan 0.000 0.433 92 E N 0.557 120.746 120.200 -0.019 0.000 2.013 92 E HA -0.232 4.118 4.350 0.000 0.000 0.202 92 E C 2.169 178.769 176.600 -0.001 0.000 1.018 92 E CA 1.957 58.352 56.400 -0.008 0.000 0.834 92 E CB -0.179 29.518 29.700 -0.005 0.000 0.770 92 E HN 0.333 nan 8.360 nan 0.000 0.459 93 Q N -0.418 119.385 119.800 0.004 0.000 2.156 93 Q HA -0.282 4.058 4.340 0.000 0.000 0.211 93 Q C 2.170 178.176 176.000 0.009 0.000 0.995 93 Q CA 1.769 57.580 55.803 0.014 0.000 0.877 93 Q CB -0.546 28.209 28.738 0.029 0.000 0.920 93 Q HN 0.368 nan 8.270 nan 0.000 0.416 94 A N 0.687 123.509 122.820 0.004 0.000 1.902 94 A HA -0.156 4.164 4.320 0.000 0.000 0.217 94 A C 2.154 179.739 177.584 0.003 0.000 1.181 94 A CA 1.218 53.257 52.037 0.003 0.000 0.623 94 A CB -0.603 18.400 19.000 0.006 0.000 0.818 94 A HN 0.313 nan 8.150 nan 0.000 0.443 95 I N -0.934 119.637 120.570 0.001 0.000 2.133 95 I HA -0.259 3.911 4.170 0.000 0.000 0.238 95 I C 2.672 178.788 176.117 -0.000 0.000 1.074 95 I CA 1.513 62.812 61.300 -0.001 0.000 1.342 95 I CB -0.444 37.553 38.000 -0.004 0.000 1.053 95 I HN 0.231 nan 8.210 nan 0.000 0.404 96 R N 0.899 121.400 120.500 0.002 0.000 2.170 96 R HA -0.163 4.177 4.340 0.000 0.000 0.242 96 R C 2.368 178.671 176.300 0.005 0.000 1.145 96 R CA 1.323 57.425 56.100 0.004 0.000 0.984 96 R CB -0.500 29.805 30.300 0.008 0.000 0.869 96 R HN 0.439 nan 8.270 nan 0.000 0.455 97 A N 1.322 124.144 122.820 0.004 0.000 1.841 97 A HA -0.111 4.209 4.320 0.000 0.000 0.214 97 A C 2.140 179.723 177.584 -0.002 0.000 1.195 97 A CA 1.072 53.109 52.037 0.000 0.000 0.611 97 A CB -0.564 18.433 19.000 -0.006 0.000 0.835 97 A HN 0.173 nan 8.150 nan 0.000 0.443 98 L N -0.562 120.660 121.223 -0.002 0.000 2.131 98 L HA -0.223 4.117 4.340 0.000 0.000 0.210 98 L C 2.444 179.313 176.870 -0.001 0.000 1.092 98 L CA 1.195 56.034 54.840 -0.002 0.000 0.759 98 L CB -0.756 41.302 42.059 -0.000 0.000 0.903 98 L HN 0.491 nan 8.230 nan 0.000 0.435 99 Q N -0.172 119.627 119.800 -0.001 0.000 2.561 99 Q HA -0.070 4.270 4.340 0.000 0.000 0.217 99 Q C 1.461 177.462 176.000 0.001 0.000 0.980 99 Q CA 0.894 56.697 55.803 -0.001 0.000 0.927 99 Q CB 0.028 28.766 28.738 -0.000 0.000 0.980 99 Q HN 0.581 nan 8.270 nan 0.000 0.525 100 A N -0.585 122.236 122.820 0.001 0.000 2.664 100 A HA 0.051 4.371 4.320 0.000 0.000 0.222 100 A C 1.711 179.296 177.584 0.001 0.000 1.320 100 A CA 0.231 52.270 52.037 0.003 0.000 1.029 100 A CB 0.094 19.097 19.000 0.005 0.000 1.318 100 A HN 0.267 nan 8.150 nan 0.000 0.589 101 S N -0.779 114.921 115.700 -0.001 0.000 2.442 101 S HA 0.270 4.740 4.470 0.000 0.000 0.236 101 S C 1.539 176.138 174.600 -0.000 0.000 1.007 101 S CA 1.685 59.883 58.200 -0.003 0.000 0.965 101 S CB -0.224 62.973 63.200 -0.005 0.000 0.773 101 S HN 2.007 nan 8.310 nan 0.000 0.504 102 G N 0.029 108.830 108.800 0.001 0.000 2.173 102 G HA2 -0.079 3.881 3.960 0.000 0.000 0.142 102 G HA3 -0.079 3.881 3.960 0.000 0.000 0.142 102 G C -0.266 174.637 174.900 0.004 0.000 1.019 102 G CA -0.211 44.891 45.100 0.003 0.000 0.699 102 G HN 0.456 nan 8.290 nan 0.000 0.495 103 L N 0.965 122.190 121.223 0.003 0.000 2.317 103 L HA 0.546 4.886 4.340 0.000 0.000 0.281 103 L C 0.697 177.568 176.870 0.001 0.000 1.024 103 L CA -0.799 54.043 54.840 0.003 0.000 0.810 103 L CB 1.834 43.894 42.059 0.002 0.000 1.240 103 L HN 0.220 nan 8.230 nan 0.000 0.427 104 Q N 1.865 121.666 119.800 0.002 0.000 2.293 104 Q HA 0.222 4.562 4.340 0.000 0.000 0.263 104 Q C -1.042 174.956 176.000 -0.003 0.000 1.002 104 Q CA -0.323 55.480 55.803 -0.000 0.000 0.910 104 Q CB 1.281 30.020 28.738 0.001 0.000 1.185 104 Q HN 0.423 nan 8.270 nan 0.000 0.401 105 V N 6.722 126.633 119.914 -0.005 0.000 2.334 105 V HA 0.052 4.172 4.120 0.000 0.000 0.267 105 V C 0.857 176.945 176.094 -0.011 0.000 1.040 105 V CA -0.333 61.962 62.300 -0.009 0.000 0.866 105 V CB 0.999 32.816 31.823 -0.010 0.000 1.019 105 V HN 0.831 nan 8.190 nan 0.000 0.468 106 K N 2.930 123.322 120.400 -0.014 0.000 1.985 106 K HA -0.011 4.309 4.320 0.000 0.000 0.210 106 K C 0.675 177.265 176.600 -0.017 0.000 1.047 106 K CA 1.297 57.575 56.287 -0.014 0.000 0.932 106 K CB 0.015 32.505 32.500 -0.017 0.000 0.716 106 K HN 0.816 nan 8.250 nan 0.000 0.439 107 S N -1.042 114.644 115.700 -0.024 0.000 2.586 107 S HA 0.423 4.893 4.470 0.000 0.000 0.277 107 S C -0.554 174.025 174.600 -0.034 0.000 1.131 107 S CA -1.009 57.176 58.200 -0.025 0.000 0.848 107 S CB 1.138 64.324 63.200 -0.023 0.000 1.091 107 S HN 0.087 nan 8.310 nan 0.000 0.453 108 I N 1.798 122.350 120.570 -0.030 0.000 2.353 108 I HA 0.554 4.724 4.170 0.000 0.000 0.293 108 I C -0.803 175.292 176.117 -0.036 0.000 0.992 108 I CA -0.871 60.409 61.300 -0.034 0.000 1.268 108 I CB 1.477 39.464 38.000 -0.023 0.000 1.387 108 I HN 0.455 nan 8.210 nan 0.000 0.478 109 V N 4.458 124.343 119.914 -0.049 0.000 2.656 109 V HA 0.334 4.454 4.120 0.000 0.000 0.307 109 V C -0.777 175.295 176.094 -0.037 0.000 1.051 109 V CA -0.658 61.614 62.300 -0.047 0.000 0.893 109 V CB 2.136 33.916 31.823 -0.071 0.000 0.999 109 V HN 0.778 nan 8.190 nan 0.000 0.426 110 D N 1.824 122.213 120.400 -0.018 0.000 2.492 110 D HA 0.526 5.166 4.640 0.000 0.000 0.248 110 D C -0.795 175.510 176.300 0.008 0.000 1.101 110 D CA -0.283 53.716 54.000 -0.003 0.000 0.840 110 D CB 1.899 42.701 40.800 0.003 0.000 1.209 110 D HN 0.603 nan 8.370 nan 0.000 0.524 111 D N 2.776 123.188 120.400 0.021 0.000 2.945 111 D HA 0.161 4.801 4.640 0.000 0.000 0.369 111 D C -0.801 175.527 176.300 0.047 0.000 1.294 111 D CA -0.335 53.685 54.000 0.032 0.000 0.778 111 D CB 0.421 41.240 40.800 0.032 0.000 1.188 111 D HN 0.241 nan 8.370 nan 0.000 0.479 112 T N 3.275 117.856 114.554 0.046 0.000 2.831 112 T HA 0.132 4.482 4.350 0.000 0.000 0.291 112 T C -2.150 172.581 174.700 0.051 0.000 0.981 112 T CA -0.637 61.496 62.100 0.055 0.000 1.174 112 T CB 0.855 69.751 68.868 0.046 0.000 0.929 112 T HN 0.248 nan 8.240 nan 0.000 0.532 113 P HA 0.166 nan 4.420 nan 0.000 0.264 113 P C -0.730 176.588 177.300 0.030 0.000 1.229 113 P CA -0.127 62.991 63.100 0.031 0.000 0.780 113 P CB 0.559 32.275 31.700 0.026 0.000 0.808 114 V N 6.486 126.415 119.914 0.023 0.000 2.444 114 V HA 0.409 4.530 4.120 0.000 0.000 0.294 114 V C -2.441 173.643 176.094 -0.017 0.000 1.022 114 V CA -2.444 59.880 62.300 0.041 0.000 0.850 114 V CB 1.618 33.498 31.823 0.095 0.000 0.992 114 V HN 0.377 nan 8.190 nan 0.000 0.426 115 P HA 0.344 nan 4.420 nan 0.000 0.271 115 P C -0.433 176.898 177.300 0.050 0.000 1.220 115 P CA -0.113 62.947 63.100 -0.066 0.000 0.768 115 P CB 0.274 31.972 31.700 -0.003 0.000 0.848 116 H N 2.555 121.633 119.070 0.014 0.000 2.749 116 H HA 0.148 4.705 4.556 0.000 0.000 0.306 116 H C -0.171 175.163 175.328 0.009 0.000 1.091 116 H CA -0.205 55.850 56.048 0.010 0.000 1.180 116 H CB -1.195 28.572 29.762 0.008 0.000 1.349 116 H HN 0.391 nan 8.280 nan 0.000 0.570 117 N N -0.334 118.429 118.700 0.105 0.000 2.923 117 N HA -0.098 4.642 4.740 0.000 0.000 0.266 117 N C 0.595 176.131 175.510 0.042 0.000 1.595 117 N CA 0.774 53.861 53.050 0.062 0.000 1.455 117 N CB -0.885 37.636 38.487 0.055 0.000 0.816 117 N HN 0.605 nan 8.380 nan 0.000 0.485 118 G N -0.153 108.665 108.800 0.031 0.000 2.704 118 G HA2 0.124 4.084 3.960 0.000 0.000 0.151 118 G HA3 0.124 4.084 3.960 0.000 0.000 0.151 118 G C -0.124 174.790 174.900 0.023 0.000 1.372 118 G CA 0.243 45.356 45.100 0.021 0.000 0.765 118 G HN 0.604 nan 8.290 nan 0.000 0.680 119 C N 2.877 122.191 119.300 0.022 0.000 2.520 119 C HA 0.503 4.963 4.460 0.000 0.000 0.369 119 C C 1.104 176.120 174.990 0.043 0.000 1.244 119 C CA -0.648 58.385 59.018 0.026 0.000 1.677 119 C CB -1.079 26.673 27.740 0.020 0.000 2.324 119 C HN 0.465 nan 8.230 nan 0.000 0.557 120 R N 5.944 126.472 120.500 0.047 0.000 2.498 120 R HA 0.073 4.413 4.340 0.000 0.000 0.334 120 R C -1.100 175.248 176.300 0.081 0.000 1.106 120 R CA -0.658 55.486 56.100 0.072 0.000 0.995 120 R CB 0.206 30.545 30.300 0.065 0.000 0.989 120 R HN 0.628 nan 8.270 nan 0.000 0.455 121 P HA -0.124 nan 4.420 nan 0.000 0.273 121 P C -1.065 176.253 177.300 0.031 0.000 1.248 121 P CA 0.256 63.411 63.100 0.091 0.000 0.817 121 P CB 0.467 32.268 31.700 0.169 0.000 0.995 122 K N -0.562 119.805 120.400 -0.055 0.000 2.132 122 K HA 0.285 4.605 4.320 0.000 0.000 0.241 122 K C 1.192 177.569 176.600 -0.372 0.000 1.000 122 K CA -1.045 55.156 56.287 -0.144 0.000 0.911 122 K CB 1.276 33.716 32.500 -0.101 0.000 1.093 122 K HN 0.178 nan 8.250 nan 0.000 0.460 123 K N 1.023 121.199 120.400 -0.373 0.000 2.057 123 K HA -0.289 4.031 4.320 0.000 0.000 0.230 123 K C 0.198 176.286 176.600 -0.854 0.000 0.885 123 K CA 2.164 58.129 56.287 -0.536 0.000 1.000 123 K CB -0.325 32.011 32.500 -0.273 0.000 0.664 123 K HN 0.609 nan 8.250 nan 0.000 0.621 124 K N 1.516 121.641 120.400 -0.458 0.000 2.315 124 K HA -0.024 4.296 4.320 0.000 0.000 0.281 124 K C -0.523 175.868 176.600 -0.348 0.000 1.086 124 K CA -0.214 55.868 56.287 -0.342 0.000 1.042 124 K CB -0.224 32.173 32.500 -0.172 0.000 0.949 124 K HN 0.029 nan 8.250 nan 0.000 0.450 125 F N 0.000 119.937 119.950 -0.023 0.000 2.286 125 F HA 0.000 4.527 4.527 0.000 0.000 0.279 125 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 125 F CB 0.000 38.994 39.000 -0.010 0.000 1.145 125 F HN 0.000 nan 8.300 nan 0.000 0.574