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 3ofx_1_M DATA FIRST_RESID 1 DATA SEQUENCE ARIAGINIPD HKHAVIALTS IYGVGKTRSK AILAAAGIAE DVKISELSEG DATA SEQUENCE QIDTLRDEVA KFVVEGDLRR EISMSIKRLM DLGCYRGLRH RRGLPVRGQR DATA SEQUENCE TKTNARTRKG PRKP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.599 177.584 0.026 0.000 1.274 1 A CA 0.000 52.051 52.037 0.024 0.000 0.836 1 A CB 0.000 19.017 19.000 0.029 0.000 0.831 2 R N 1.124 121.637 120.500 0.022 0.000 2.089 2 R HA 0.380 4.720 4.340 -0.000 0.000 0.222 2 R C 1.133 177.447 176.300 0.023 0.000 1.151 2 R CA 0.898 57.011 56.100 0.021 0.000 0.908 2 R CB -0.938 29.372 30.300 0.016 0.000 0.813 2 R HN 1.580 nan 8.270 nan 0.000 0.440 3 I N -2.069 118.512 120.570 0.019 0.000 8.587 3 I HA -0.270 3.900 4.170 -0.000 0.000 0.126 3 I C 0.452 176.583 176.117 0.024 0.000 1.857 3 I CA 0.226 61.539 61.300 0.021 0.000 2.041 3 I CB -1.088 36.926 38.000 0.023 0.000 3.855 3 I HN 0.929 nan 8.210 nan 0.000 0.170 4 A N 3.529 126.362 122.820 0.021 0.000 2.290 4 A HA -0.239 4.081 4.320 -0.000 0.000 0.359 4 A C 1.394 178.989 177.584 0.019 0.000 1.653 4 A CA 2.686 54.736 52.037 0.022 0.000 1.039 4 A CB -2.303 16.716 19.000 0.031 0.000 1.478 4 A HN 2.836 nan 8.150 nan 0.000 0.694 5 G N -1.359 107.456 108.800 0.026 0.000 2.395 5 G HA2 0.570 4.530 3.960 -0.000 0.000 0.283 5 G HA3 0.570 4.530 3.960 -0.000 0.000 0.283 5 G C 0.539 175.451 174.900 0.019 0.000 1.178 5 G CA 0.022 45.136 45.100 0.023 0.000 0.837 5 G HN 1.394 nan 8.290 nan 0.000 0.518 6 I N 0.693 121.269 120.570 0.010 0.000 3.102 6 I HA -0.077 4.093 4.170 -0.000 0.000 0.278 6 I C 0.956 177.081 176.117 0.012 0.000 1.316 6 I CA -0.828 60.477 61.300 0.008 0.000 1.425 6 I CB -1.731 36.269 38.000 -0.001 0.000 1.073 6 I HN 0.468 nan 8.210 nan 0.000 0.503 7 N N 1.691 120.402 118.700 0.019 0.000 2.492 7 N HA 0.261 5.001 4.740 -0.000 0.000 0.260 7 N C -0.524 175.004 175.510 0.029 0.000 1.215 7 N CA -0.165 52.900 53.050 0.024 0.000 0.923 7 N CB 0.516 39.024 38.487 0.035 0.000 1.092 7 N HN 0.206 nan 8.380 nan 0.000 0.448 8 I N 4.484 125.073 120.570 0.031 0.000 2.502 8 I HA 0.316 4.486 4.170 -0.000 0.000 0.276 8 I C -2.216 173.935 176.117 0.056 0.000 1.057 8 I CA -1.529 59.796 61.300 0.040 0.000 1.163 8 I CB 1.127 39.150 38.000 0.038 0.000 1.288 8 I HN 0.391 nan 8.210 nan 0.000 0.479 9 P HA 0.723 nan 4.420 nan 0.000 0.301 9 P C -1.322 176.037 177.300 0.098 0.000 1.350 9 P CA -0.211 62.936 63.100 0.077 0.000 0.941 9 P CB 2.890 34.625 31.700 0.059 0.000 1.128 10 D N -0.150 120.352 120.400 0.169 0.000 2.871 10 D HA 0.229 4.869 4.640 -0.000 0.000 0.330 10 D C -0.992 175.489 176.300 0.302 0.000 1.364 10 D CA -0.039 54.043 54.000 0.136 0.000 0.759 10 D CB -0.263 40.513 40.800 -0.040 0.000 1.325 10 D HN 0.595 nan 8.370 nan 0.000 0.452 11 H N -1.995 117.068 119.070 -0.011 0.000 3.164 11 H HA 0.001 4.557 4.556 0.000 0.000 0.223 11 H C -0.733 174.561 175.328 -0.057 0.000 1.177 11 H CA 1.345 57.378 56.048 -0.026 0.000 1.120 11 H CB -1.676 28.073 29.762 -0.021 0.000 1.192 11 H HN 0.437 nan 8.280 nan 0.000 0.313 12 K N -0.437 119.967 120.400 0.007 0.000 2.466 12 K HA 0.479 4.799 4.320 -0.000 0.000 0.277 12 K C -0.609 175.953 176.600 -0.064 0.000 1.039 12 K CA -1.201 55.026 56.287 -0.099 0.000 0.904 12 K CB 1.213 33.673 32.500 -0.066 0.000 1.506 12 K HN 0.027 nan 8.250 nan 0.000 0.441 13 H N 0.384 119.464 119.070 0.017 0.000 2.948 13 H HA 0.006 4.562 4.556 0.000 0.000 0.351 13 H C 1.013 176.346 175.328 0.009 0.000 1.079 13 H CA 0.583 56.636 56.048 0.009 0.000 1.407 13 H CB 0.880 30.647 29.762 0.009 0.000 1.373 13 H HN 0.876 nan 8.280 nan 0.000 0.605 14 A N 3.356 126.259 122.820 0.138 0.000 1.933 14 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 14 A C 2.418 180.040 177.584 0.063 0.000 1.175 14 A CA 1.946 54.026 52.037 0.071 0.000 0.628 14 A CB -0.858 18.168 19.000 0.045 0.000 0.814 14 A HN 0.604 nan 8.150 nan 0.000 0.444 15 V N -2.687 117.268 119.914 0.068 0.000 2.759 15 V HA -0.083 4.037 4.120 -0.000 0.000 0.256 15 V C 1.985 178.112 176.094 0.055 0.000 1.080 15 V CA 1.868 64.197 62.300 0.048 0.000 1.101 15 V CB -0.694 31.148 31.823 0.033 0.000 0.698 15 V HN 0.494 nan 8.190 nan 0.000 0.477 16 I N 0.211 120.827 120.570 0.076 0.000 3.526 16 I HA 0.238 4.408 4.170 -0.000 0.000 0.294 16 I C 2.686 178.834 176.117 0.051 0.000 1.229 16 I CA 0.858 62.195 61.300 0.063 0.000 1.408 16 I CB -0.185 37.859 38.000 0.074 0.000 1.127 16 I HN 0.268 nan 8.210 nan 0.000 0.439 17 A N 1.157 124.009 122.820 0.054 0.000 1.929 17 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 17 A C 2.151 179.763 177.584 0.047 0.000 1.176 17 A CA 0.989 53.055 52.037 0.048 0.000 0.628 17 A CB -0.502 18.527 19.000 0.048 0.000 0.816 17 A HN 0.260 nan 8.150 nan 0.000 0.444 18 L N 0.981 122.231 121.223 0.045 0.000 2.261 18 L HA -0.155 4.185 4.340 -0.000 0.000 0.216 18 L C 2.864 179.761 176.870 0.045 0.000 1.114 18 L CA 2.450 57.316 54.840 0.043 0.000 0.777 18 L CB -1.682 40.401 42.059 0.039 0.000 0.910 18 L HN 0.727 nan 8.230 nan 0.000 0.440 19 T N -4.631 109.949 114.554 0.043 0.000 2.929 19 T HA -0.128 4.222 4.350 -0.000 0.000 0.271 19 T C 2.056 176.785 174.700 0.048 0.000 1.085 19 T CA 1.321 63.446 62.100 0.040 0.000 1.125 19 T CB -0.246 68.643 68.868 0.035 0.000 0.874 19 T HN 0.197 nan 8.240 nan 0.000 0.494 20 S N 1.346 117.077 115.700 0.052 0.000 2.387 20 S HA 0.019 4.489 4.470 -0.000 0.000 0.230 20 S C 0.810 175.458 174.600 0.080 0.000 1.035 20 S CA 0.484 58.720 58.200 0.061 0.000 1.014 20 S CB -0.699 62.534 63.200 0.054 0.000 0.836 20 S HN 0.520 nan 8.310 nan 0.000 0.466 21 I N 1.142 121.758 120.570 0.077 0.000 2.932 21 I HA -0.130 4.040 4.170 -0.000 0.000 0.295 21 I C 0.368 176.561 176.117 0.128 0.000 1.227 21 I CA 0.341 61.699 61.300 0.097 0.000 1.429 21 I CB -0.070 37.978 38.000 0.080 0.000 1.339 21 I HN 0.205 nan 8.210 nan 0.000 0.589 22 Y N 5.171 125.481 120.300 0.017 0.000 2.736 22 Y HA 0.522 5.072 4.550 -0.000 0.000 0.339 22 Y C 0.803 176.712 175.900 0.016 0.000 1.301 22 Y CA 0.119 58.227 58.100 0.013 0.000 1.676 22 Y CB -0.216 38.244 38.460 0.000 0.000 1.725 22 Y HN 0.640 nan 8.280 nan 0.000 0.466 23 G N 2.472 111.187 108.800 -0.141 0.000 3.771 23 G HA2 0.097 4.057 3.960 -0.000 0.000 0.221 23 G HA3 0.097 4.057 3.960 -0.000 0.000 0.221 23 G C -1.341 173.594 174.900 0.058 0.000 0.897 23 G CA -0.044 45.003 45.100 -0.088 0.000 1.034 23 G HN 0.971 nan 8.290 nan 0.000 0.720 24 V N -1.289 118.642 119.914 0.027 0.000 2.488 24 V HA 0.936 5.056 4.120 -0.000 0.000 0.293 24 V C 0.348 176.453 176.094 0.017 0.000 1.027 24 V CA -0.114 62.213 62.300 0.044 0.000 0.862 24 V CB 1.099 32.956 31.823 0.056 0.000 1.008 24 V HN 0.863 nan 8.190 nan 0.000 0.428 25 G N 2.744 111.550 108.800 0.009 0.000 2.521 25 G HA2 0.474 4.434 3.960 -0.000 0.000 0.323 25 G HA3 0.474 4.434 3.960 -0.000 0.000 0.323 25 G C 0.437 175.339 174.900 0.003 0.000 1.211 25 G CA -0.774 44.327 45.100 0.003 0.000 0.979 25 G HN 0.585 nan 8.290 nan 0.000 0.490 26 K N -0.402 120.001 120.400 0.004 0.000 2.207 26 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 26 K C 2.536 179.133 176.600 -0.005 0.000 1.046 26 K CA 2.042 58.331 56.287 0.004 0.000 0.929 26 K CB -0.628 31.875 32.500 0.004 0.000 0.720 26 K HN 0.528 nan 8.250 nan 0.000 0.463 27 T N 0.222 114.768 114.554 -0.013 0.000 2.698 27 T HA -0.045 4.305 4.350 -0.000 0.000 0.260 27 T C 1.974 176.654 174.700 -0.034 0.000 1.044 27 T CA 0.840 62.924 62.100 -0.026 0.000 1.149 27 T CB -0.054 68.792 68.868 -0.036 0.000 0.864 27 T HN 0.262 nan 8.240 nan 0.000 0.419 28 R N 1.060 121.538 120.500 -0.037 0.000 2.091 28 R HA -0.057 4.283 4.340 -0.000 0.000 0.238 28 R C 2.817 179.111 176.300 -0.011 0.000 1.136 28 R CA 1.430 57.507 56.100 -0.039 0.000 0.959 28 R CB -0.668 29.622 30.300 -0.017 0.000 0.856 28 R HN 0.286 nan 8.270 nan 0.000 0.437 29 S N 0.459 116.161 115.700 0.003 0.000 2.500 29 S HA -0.074 4.396 4.470 -0.000 0.000 0.239 29 S C 1.522 176.125 174.600 0.005 0.000 0.989 29 S CA 1.083 59.291 58.200 0.013 0.000 0.951 29 S CB 0.103 63.315 63.200 0.020 0.000 0.759 29 S HN 0.254 nan 8.310 nan 0.000 0.523 30 K N 0.576 120.973 120.400 -0.005 0.000 2.099 30 K HA 0.219 4.539 4.320 -0.000 0.000 0.203 30 K C 2.375 178.968 176.600 -0.012 0.000 1.047 30 K CA 0.886 57.168 56.287 -0.008 0.000 0.963 30 K CB -0.373 32.119 32.500 -0.013 0.000 0.759 30 K HN 0.327 nan 8.250 nan 0.000 0.451 31 A N 1.654 124.462 122.820 -0.019 0.000 2.125 31 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 31 A C 1.915 179.491 177.584 -0.012 0.000 1.156 31 A CA 1.060 53.084 52.037 -0.023 0.000 0.671 31 A CB -0.402 18.574 19.000 -0.040 0.000 0.794 31 A HN 0.085 nan 8.150 nan 0.000 0.459 32 I N -0.488 120.080 120.570 -0.004 0.000 2.185 32 I HA -0.100 4.070 4.170 -0.000 0.000 0.235 32 I C 2.334 178.454 176.117 0.006 0.000 1.069 32 I CA 1.057 62.361 61.300 0.007 0.000 1.354 32 I CB -1.493 36.518 38.000 0.017 0.000 1.093 32 I HN 0.258 nan 8.210 nan 0.000 0.411 33 L N 0.745 121.971 121.223 0.006 0.000 2.362 33 L HA -0.064 4.276 4.340 -0.000 0.000 0.219 33 L C 1.945 178.814 176.870 -0.001 0.000 1.134 33 L CA 0.774 55.617 54.840 0.004 0.000 0.807 33 L CB -0.553 41.510 42.059 0.006 0.000 0.927 33 L HN 0.190 nan 8.230 nan 0.000 0.447 34 A N -0.404 122.413 122.820 -0.004 0.000 2.462 34 A HA 0.579 4.899 4.320 -0.000 0.000 0.261 34 A C 1.235 178.815 177.584 -0.007 0.000 1.323 34 A CA 0.553 52.586 52.037 -0.008 0.000 0.913 34 A CB -0.183 18.810 19.000 -0.011 0.000 1.028 34 A HN 0.236 nan 8.150 nan 0.000 0.511 35 A N -1.414 121.403 122.820 -0.004 0.000 2.663 35 A HA 0.676 4.996 4.320 -0.000 0.000 0.273 35 A C 0.708 178.292 177.584 0.000 0.000 0.932 35 A CA 0.686 52.721 52.037 -0.003 0.000 1.055 35 A CB -0.208 18.790 19.000 -0.003 0.000 1.206 35 A HN 1.124 nan 8.150 nan 0.000 0.485 36 A N -2.093 120.727 122.820 0.000 0.000 2.574 36 A HA 0.501 4.821 4.320 -0.000 0.000 0.170 36 A C 1.561 179.145 177.584 -0.000 0.000 1.617 36 A CA 0.939 52.977 52.037 0.002 0.000 1.189 36 A CB -0.271 18.732 19.000 0.004 0.000 1.496 36 A HN 2.002 nan 8.150 nan 0.000 0.505 37 G N -0.074 108.725 108.800 -0.002 0.000 2.199 37 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.254 37 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.254 37 G C 0.122 175.020 174.900 -0.004 0.000 0.982 37 G CA 0.192 45.290 45.100 -0.004 0.000 0.632 37 G HN 0.547 nan 8.290 nan 0.000 0.529 38 I N 1.956 122.525 120.570 -0.003 0.000 2.692 38 I HA 0.497 4.667 4.170 -0.000 0.000 0.284 38 I C 1.413 177.526 176.117 -0.006 0.000 1.159 38 I CA -0.105 61.194 61.300 -0.002 0.000 1.423 38 I CB 0.111 38.112 38.000 0.002 0.000 1.380 38 I HN 0.406 nan 8.210 nan 0.000 0.580 39 A N 5.587 128.402 122.820 -0.009 0.000 2.346 39 A HA 0.117 4.437 4.320 -0.000 0.000 0.255 39 A C 1.343 178.915 177.584 -0.020 0.000 1.113 39 A CA 0.117 52.144 52.037 -0.017 0.000 0.798 39 A CB 0.140 19.128 19.000 -0.021 0.000 1.073 39 A HN 0.853 nan 8.150 nan 0.000 0.502 40 E N -0.324 119.853 120.200 -0.037 0.000 2.028 40 E HA -0.167 4.183 4.350 -0.000 0.000 0.190 40 E C 0.407 176.971 176.600 -0.060 0.000 0.984 40 E CA 1.341 57.714 56.400 -0.046 0.000 0.800 40 E CB -0.266 29.395 29.700 -0.064 0.000 0.758 40 E HN 0.676 nan 8.360 nan 0.000 0.448 41 D N 1.400 121.724 120.400 -0.127 0.000 2.398 41 D HA -0.011 4.629 4.640 -0.000 0.000 0.210 41 D C 0.520 176.819 176.300 -0.002 0.000 1.094 41 D CA -0.063 53.797 54.000 -0.234 0.000 0.839 41 D CB -0.043 40.312 40.800 -0.742 0.000 0.963 41 D HN 0.209 nan 8.370 nan 0.000 0.506 42 V N -0.077 119.841 119.914 0.007 0.000 2.441 42 V HA 0.055 4.175 4.120 -0.000 0.000 0.279 42 V C 0.709 176.842 176.094 0.065 0.000 0.990 42 V CA -1.001 61.321 62.300 0.036 0.000 1.116 42 V CB -0.935 30.894 31.823 0.010 0.000 0.977 42 V HN -0.071 nan 8.190 nan 0.000 0.470 43 K N 3.493 123.946 120.400 0.089 0.000 2.185 43 K HA 0.203 4.523 4.320 -0.000 0.000 0.245 43 K C 0.807 177.403 176.600 -0.006 0.000 1.035 43 K CA -0.417 55.895 56.287 0.042 0.000 0.847 43 K CB 0.348 32.859 32.500 0.017 0.000 1.056 43 K HN 0.454 nan 8.250 nan 0.000 0.518 44 I N 0.466 121.005 120.570 -0.053 0.000 3.001 44 I HA -0.126 4.044 4.170 -0.000 0.000 0.268 44 I C 1.365 177.441 176.117 -0.068 0.000 1.267 44 I CA 1.074 62.334 61.300 -0.067 0.000 1.472 44 I CB -0.446 37.491 38.000 -0.105 0.000 1.089 44 I HN 0.414 nan 8.210 nan 0.000 0.468 45 S N 1.185 116.842 115.700 -0.071 0.000 3.829 45 S HA 0.103 4.573 4.470 -0.000 0.000 0.250 45 S C 0.922 175.508 174.600 -0.023 0.000 1.263 45 S CA 0.426 58.596 58.200 -0.050 0.000 0.955 45 S CB -0.840 62.334 63.200 -0.043 0.000 1.611 45 S HN 0.464 nan 8.310 nan 0.000 0.483 46 E N 2.140 122.328 120.200 -0.021 0.000 2.985 46 E HA -0.097 4.253 4.350 -0.000 0.000 0.311 46 E C -0.539 176.055 176.600 -0.010 0.000 0.469 46 E CA 0.055 56.448 56.400 -0.011 0.000 1.253 46 E CB -1.391 28.306 29.700 -0.005 0.000 3.411 46 E HN 0.567 nan 8.360 nan 0.000 0.448 47 L N 2.500 123.714 121.223 -0.015 0.000 2.334 47 L HA 0.477 4.817 4.340 -0.000 0.000 0.286 47 L C -0.503 176.360 176.870 -0.012 0.000 1.108 47 L CA -0.151 54.682 54.840 -0.012 0.000 0.875 47 L CB 0.382 42.433 42.059 -0.013 0.000 1.246 47 L HN 0.073 nan 8.230 nan 0.000 0.439 48 S N 2.475 118.171 115.700 -0.007 0.000 2.572 48 S HA -0.036 4.434 4.470 -0.000 0.000 0.279 48 S C 1.048 175.646 174.600 -0.004 0.000 1.341 48 S CA -0.393 57.803 58.200 -0.006 0.000 1.043 48 S CB 1.570 64.768 63.200 -0.004 0.000 0.887 48 S HN 0.714 nan 8.310 nan 0.000 0.516 49 E N 2.944 123.143 120.200 -0.003 0.000 2.114 49 E HA -0.171 4.179 4.350 -0.000 0.000 0.199 49 E C 1.973 178.573 176.600 0.001 0.000 1.008 49 E CA 1.801 58.201 56.400 -0.001 0.000 0.810 49 E CB -0.711 28.989 29.700 0.001 0.000 0.739 49 E HN 0.823 nan 8.360 nan 0.000 0.456 50 G N -0.505 108.295 108.800 0.001 0.000 2.708 50 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.210 50 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.210 50 G C 1.315 176.216 174.900 0.002 0.000 1.141 50 G CA 0.642 45.743 45.100 0.002 0.000 0.788 50 G HN 0.360 nan 8.290 nan 0.000 0.531 51 Q N -0.905 118.895 119.800 0.001 0.000 2.217 51 Q HA 0.374 4.714 4.340 -0.000 0.000 0.217 51 Q C 1.704 177.706 176.000 0.003 0.000 0.844 51 Q CA -0.270 55.534 55.803 0.002 0.000 0.957 51 Q CB 0.252 28.990 28.738 -0.000 0.000 1.127 51 Q HN 0.484 nan 8.270 nan 0.000 0.503 52 I N 0.423 120.995 120.570 0.004 0.000 3.526 52 I HA -0.049 4.121 4.170 -0.000 0.000 0.294 52 I C 0.555 176.677 176.117 0.009 0.000 1.229 52 I CA 0.614 61.917 61.300 0.006 0.000 1.408 52 I CB 0.425 38.427 38.000 0.004 0.000 1.127 52 I HN 0.195 nan 8.210 nan 0.000 0.439 53 D N -0.343 120.062 120.400 0.008 0.000 2.277 53 D HA -0.176 4.464 4.640 -0.000 0.000 0.208 53 D C 1.942 178.249 176.300 0.011 0.000 0.962 53 D CA 1.410 55.415 54.000 0.010 0.000 0.865 53 D CB -0.881 39.924 40.800 0.008 0.000 0.939 53 D HN 0.323 nan 8.370 nan 0.000 0.510 54 T N -1.400 113.160 114.554 0.009 0.000 2.962 54 T HA -0.036 4.314 4.350 -0.000 0.000 0.270 54 T C 1.887 176.594 174.700 0.012 0.000 1.088 54 T CA 0.551 62.657 62.100 0.009 0.000 1.127 54 T CB -0.401 68.471 68.868 0.007 0.000 0.883 54 T HN 0.191 nan 8.240 nan 0.000 0.493 55 L N -0.236 120.995 121.223 0.013 0.000 2.168 55 L HA 0.257 4.597 4.340 -0.000 0.000 0.203 55 L C 3.160 180.043 176.870 0.022 0.000 1.078 55 L CA 0.525 55.375 54.840 0.017 0.000 0.780 55 L CB -0.464 41.606 42.059 0.017 0.000 0.939 55 L HN 0.141 nan 8.230 nan 0.000 0.451 56 R N 0.453 120.965 120.500 0.020 0.000 2.119 56 R HA -0.262 4.078 4.340 -0.000 0.000 0.246 56 R C 1.882 178.196 176.300 0.024 0.000 1.146 56 R CA 2.293 58.407 56.100 0.022 0.000 0.962 56 R CB -0.179 30.132 30.300 0.018 0.000 0.863 56 R HN 0.258 nan 8.270 nan 0.000 0.442 57 D N -0.163 120.250 120.400 0.021 0.000 2.234 57 D HA -0.111 4.529 4.640 -0.000 0.000 0.205 57 D C 1.449 177.765 176.300 0.027 0.000 0.962 57 D CA 0.810 54.823 54.000 0.022 0.000 0.855 57 D CB 0.131 40.941 40.800 0.017 0.000 0.951 57 D HN 0.173 nan 8.370 nan 0.000 0.500 58 E N -0.639 119.577 120.200 0.027 0.000 2.347 58 E HA -0.043 4.307 4.350 -0.000 0.000 0.196 58 E C 1.740 178.366 176.600 0.043 0.000 1.008 58 E CA 0.199 56.616 56.400 0.029 0.000 0.852 58 E CB 0.171 29.884 29.700 0.022 0.000 0.783 58 E HN 0.174 nan 8.360 nan 0.000 0.505 59 V N -1.060 118.883 119.914 0.049 0.000 3.263 59 V HA 0.251 4.371 4.120 -0.000 0.000 0.248 59 V C 1.762 177.901 176.094 0.075 0.000 1.145 59 V CA 1.088 63.429 62.300 0.069 0.000 1.107 59 V CB 0.246 32.105 31.823 0.060 0.000 0.797 59 V HN 0.254 nan 8.190 nan 0.000 0.467 60 A N 0.235 123.086 122.820 0.052 0.000 2.131 60 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 60 A C 2.082 179.698 177.584 0.053 0.000 1.158 60 A CA 1.944 54.007 52.037 0.042 0.000 0.665 60 A CB -0.462 18.555 19.000 0.029 0.000 0.795 60 A HN 0.637 nan 8.150 nan 0.000 0.460 61 K N -1.525 118.921 120.400 0.077 0.000 1.973 61 K HA -0.058 4.263 4.320 -0.000 0.000 0.212 61 K C 0.384 177.080 176.600 0.159 0.000 1.047 61 K CA 0.945 57.292 56.287 0.099 0.000 0.937 61 K CB -0.188 32.370 32.500 0.096 0.000 0.721 61 K HN 0.430 nan 8.250 nan 0.000 0.440 62 F N 1.515 121.468 119.950 0.006 0.000 2.399 62 F HA 0.112 4.639 4.527 -0.000 0.000 0.342 62 F C -0.106 175.700 175.800 0.010 0.000 1.106 62 F CA -1.072 56.931 58.000 0.005 0.000 1.196 62 F CB 0.658 39.658 39.000 -0.001 0.000 1.163 62 F HN -0.291 nan 8.300 nan 0.000 0.547 63 V N 7.084 126.593 119.914 -0.675 0.000 2.485 63 V HA 0.297 4.417 4.120 -0.000 0.000 0.287 63 V C 0.017 175.823 176.094 -0.481 0.000 1.022 63 V CA 0.320 62.324 62.300 -0.493 0.000 1.067 63 V CB 0.179 31.738 31.823 -0.440 0.000 0.967 63 V HN 0.681 nan 8.190 nan 0.000 0.479 64 V N 2.152 121.957 119.914 -0.183 0.000 3.156 64 V HA 0.795 4.915 4.120 -0.000 0.000 0.310 64 V C 0.241 176.372 176.094 0.061 0.000 1.234 64 V CA -0.843 61.426 62.300 -0.052 0.000 1.065 64 V CB 1.558 33.389 31.823 0.014 0.000 1.088 64 V HN 0.682 nan 8.190 nan 0.000 0.451 65 E N 0.360 120.686 120.200 0.210 0.000 3.440 65 E HA -0.328 4.022 4.350 -0.000 0.000 0.328 65 E C 1.345 177.978 176.600 0.056 0.000 1.514 65 E CA 1.843 58.341 56.400 0.163 0.000 1.926 65 E CB -1.539 28.195 29.700 0.056 0.000 1.874 65 E HN 1.422 nan 8.360 nan 0.000 0.471 66 G N 1.367 110.148 108.800 -0.033 0.000 2.553 66 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.218 66 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.218 66 G C 1.051 175.935 174.900 -0.027 0.000 1.195 66 G CA 1.588 46.653 45.100 -0.058 0.000 0.779 66 G HN 0.485 nan 8.290 nan 0.000 0.577 67 D N 0.041 120.429 120.400 -0.020 0.000 2.228 67 D HA -0.119 4.521 4.640 -0.000 0.000 0.203 67 D C 2.324 178.608 176.300 -0.028 0.000 0.988 67 D CA 0.885 54.868 54.000 -0.029 0.000 0.864 67 D CB -0.044 40.732 40.800 -0.040 0.000 0.928 67 D HN 0.297 nan 8.370 nan 0.000 0.469 68 L N 1.039 122.265 121.223 0.006 0.000 2.127 68 L HA -0.014 4.326 4.340 -0.000 0.000 0.203 68 L C 2.234 179.170 176.870 0.110 0.000 1.080 68 L CA 1.235 56.093 54.840 0.032 0.000 0.768 68 L CB -0.156 41.943 42.059 0.067 0.000 0.924 68 L HN -0.196 nan 8.230 nan 0.000 0.444 69 R N -0.682 119.898 120.500 0.133 0.000 2.096 69 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 69 R C 2.286 178.594 176.300 0.013 0.000 1.127 69 R CA 1.364 57.505 56.100 0.067 0.000 0.968 69 R CB -0.548 29.685 30.300 -0.111 0.000 0.861 69 R HN 0.258 nan 8.270 nan 0.000 0.440 70 R N 1.570 122.065 120.500 -0.008 0.000 2.096 70 R HA -0.167 4.173 4.340 -0.000 0.000 0.229 70 R C 2.200 178.492 176.300 -0.014 0.000 1.134 70 R CA 1.755 57.844 56.100 -0.018 0.000 0.917 70 R CB -0.589 29.697 30.300 -0.023 0.000 0.832 70 R HN 0.041 nan 8.270 nan 0.000 0.430 71 E N 0.506 120.696 120.200 -0.016 0.000 2.108 71 E HA -0.233 4.117 4.350 -0.000 0.000 0.203 71 E C 1.996 178.588 176.600 -0.014 0.000 1.022 71 E CA 2.116 58.504 56.400 -0.020 0.000 0.823 71 E CB -0.295 29.384 29.700 -0.035 0.000 0.744 71 E HN 0.517 nan 8.360 nan 0.000 0.456 72 I N 0.213 120.785 120.570 0.003 0.000 2.133 72 I HA -0.251 3.919 4.170 -0.000 0.000 0.238 72 I C 2.392 178.501 176.117 -0.013 0.000 1.074 72 I CA 1.162 62.466 61.300 0.007 0.000 1.342 72 I CB -0.397 37.633 38.000 0.050 0.000 1.053 72 I HN -0.027 nan 8.210 nan 0.000 0.404 73 S N 0.446 116.142 115.700 -0.008 0.000 2.440 73 S HA -0.228 4.242 4.470 -0.000 0.000 0.240 73 S C 1.800 176.375 174.600 -0.042 0.000 1.014 73 S CA 1.467 59.650 58.200 -0.028 0.000 0.980 73 S CB -0.285 62.902 63.200 -0.022 0.000 0.775 73 S HN 0.292 nan 8.310 nan 0.000 0.499 74 M N 2.288 121.867 119.600 -0.033 0.000 2.134 74 M HA -0.059 4.421 4.480 -0.000 0.000 0.262 74 M C 2.349 178.623 176.300 -0.044 0.000 1.076 74 M CA 1.696 56.975 55.300 -0.034 0.000 1.143 74 M CB -0.893 31.692 32.600 -0.025 0.000 1.346 74 M HN 0.349 nan 8.290 nan 0.000 0.421 75 S N 0.158 115.833 115.700 -0.042 0.000 2.400 75 S HA -0.235 4.235 4.470 -0.000 0.000 0.234 75 S C 1.976 176.527 174.600 -0.082 0.000 1.049 75 S CA 1.961 60.133 58.200 -0.047 0.000 1.039 75 S CB -1.417 61.761 63.200 -0.036 0.000 0.856 75 S HN 0.605 nan 8.310 nan 0.000 0.465 76 I N 1.426 121.922 120.570 -0.124 0.000 2.202 76 I HA -0.142 4.028 4.170 -0.000 0.000 0.242 76 I C 2.776 178.802 176.117 -0.151 0.000 1.091 76 I CA 1.185 62.350 61.300 -0.224 0.000 1.368 76 I CB -0.359 37.464 38.000 -0.296 0.000 1.058 76 I HN 0.224 nan 8.210 nan 0.000 0.410 77 K N 0.781 121.125 120.400 -0.094 0.000 2.034 77 K HA -0.272 4.048 4.320 -0.000 0.000 0.214 77 K C 2.131 178.704 176.600 -0.045 0.000 1.051 77 K CA 1.637 57.890 56.287 -0.057 0.000 0.931 77 K CB -0.638 31.839 32.500 -0.039 0.000 0.715 77 K HN 0.259 nan 8.250 nan 0.000 0.446 78 R N 0.931 121.406 120.500 -0.041 0.000 2.112 78 R HA -0.165 4.175 4.340 -0.000 0.000 0.242 78 R C 2.568 178.856 176.300 -0.020 0.000 1.137 78 R CA 1.643 57.728 56.100 -0.026 0.000 0.944 78 R CB -0.468 29.819 30.300 -0.022 0.000 0.857 78 R HN 0.125 nan 8.270 nan 0.000 0.435 79 L N -0.056 121.147 121.223 -0.033 0.000 1.978 79 L HA -0.321 4.019 4.340 -0.000 0.000 0.218 79 L C 2.755 179.626 176.870 0.002 0.000 1.075 79 L CA 1.993 56.827 54.840 -0.011 0.000 0.767 79 L CB -0.385 41.659 42.059 -0.024 0.000 0.890 79 L HN 0.393 nan 8.230 nan 0.000 0.434 80 M N -0.794 118.800 119.600 -0.010 0.000 2.065 80 M HA -0.271 4.209 4.480 -0.000 0.000 0.259 80 M C 1.939 178.242 176.300 0.004 0.000 1.069 80 M CA 1.867 57.169 55.300 0.003 0.000 1.110 80 M CB -0.620 31.978 32.600 -0.003 0.000 1.328 80 M HN 0.236 nan 8.290 nan 0.000 0.405 81 D N 0.594 120.993 120.400 -0.002 0.000 2.126 81 D HA -0.185 4.455 4.640 -0.000 0.000 0.190 81 D C 1.969 178.274 176.300 0.007 0.000 1.001 81 D CA 1.381 55.382 54.000 0.001 0.000 0.841 81 D CB -0.517 40.281 40.800 -0.003 0.000 0.949 81 D HN 0.325 nan 8.370 nan 0.000 0.446 82 L N -0.759 120.470 121.223 0.010 0.000 1.989 82 L HA -0.048 4.292 4.340 -0.000 0.000 0.211 82 L C 1.578 178.461 176.870 0.022 0.000 1.071 82 L CA 1.198 56.047 54.840 0.016 0.000 0.749 82 L CB -1.062 41.009 42.059 0.020 0.000 0.890 82 L HN 0.266 nan 8.230 nan 0.000 0.431 83 G N -0.495 108.321 108.800 0.026 0.000 2.370 83 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.268 83 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.268 83 G C 0.581 175.511 174.900 0.049 0.000 1.122 83 G CA 0.105 45.224 45.100 0.032 0.000 0.963 83 G HN 0.517 nan 8.290 nan 0.000 0.500 84 C N -1.733 117.604 119.300 0.061 0.000 8.332 84 C HA 0.643 5.103 4.460 -0.000 0.000 0.238 84 C C 1.821 176.903 174.990 0.155 0.000 1.586 84 C CA 1.590 60.664 59.018 0.094 0.000 1.936 84 C CB -0.615 27.182 27.740 0.095 0.000 1.747 84 C HN 1.130 nan 8.230 nan 0.000 0.229 85 Y N 0.893 121.210 120.300 0.028 0.000 2.723 85 Y HA 0.338 4.888 4.550 -0.000 0.000 0.272 85 Y C 2.687 178.605 175.900 0.031 0.000 1.142 85 Y CA 0.246 58.360 58.100 0.022 0.000 1.217 85 Y CB -0.390 38.078 38.460 0.014 0.000 1.391 85 Y HN 0.220 nan 8.280 nan 0.000 0.479 86 R N 0.516 121.005 120.500 -0.018 0.000 2.091 86 R HA -0.110 4.230 4.340 -0.000 0.000 0.238 86 R C 2.323 178.631 176.300 0.014 0.000 1.136 86 R CA 1.498 57.562 56.100 -0.060 0.000 0.959 86 R CB -1.084 29.281 30.300 0.108 0.000 0.856 86 R HN 0.501 nan 8.270 nan 0.000 0.437 87 G N 2.200 111.032 108.800 0.053 0.000 2.453 87 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.215 87 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.215 87 G C 1.538 176.445 174.900 0.012 0.000 1.201 87 G CA 0.641 45.783 45.100 0.069 0.000 0.784 87 G HN 0.164 nan 8.290 nan 0.000 0.545 88 L N -0.049 121.147 121.223 -0.045 0.000 2.263 88 L HA -0.048 4.292 4.340 -0.000 0.000 0.216 88 L C 2.991 179.776 176.870 -0.142 0.000 1.111 88 L CA 0.678 55.477 54.840 -0.067 0.000 0.773 88 L CB -0.376 41.657 42.059 -0.043 0.000 0.906 88 L HN 0.039 nan 8.230 nan 0.000 0.439 89 R N -0.819 119.527 120.500 -0.257 0.000 2.100 89 R HA -0.012 4.328 4.340 -0.000 0.000 0.220 89 R C 2.202 178.345 176.300 -0.262 0.000 1.091 89 R CA 0.992 56.883 56.100 -0.348 0.000 0.986 89 R CB -0.460 29.501 30.300 -0.565 0.000 0.888 89 R HN 0.498 nan 8.270 nan 0.000 0.444 90 H N -0.359 118.642 119.070 -0.115 0.000 2.428 90 H HA 0.024 4.580 4.556 0.000 0.000 0.296 90 H C 1.730 177.026 175.328 -0.053 0.000 1.062 90 H CA 0.861 56.868 56.048 -0.068 0.000 1.350 90 H CB 0.230 29.961 29.762 -0.051 0.000 1.403 90 H HN 0.050 nan 8.280 nan 0.000 0.533 91 R N 0.854 121.388 120.500 0.057 0.000 2.310 91 R HA 0.049 4.389 4.340 -0.000 0.000 0.202 91 R C 1.054 177.352 176.300 -0.003 0.000 0.933 91 R CA 0.199 56.314 56.100 0.024 0.000 1.054 91 R CB 0.332 30.643 30.300 0.017 0.000 0.985 91 R HN 0.121 nan 8.270 nan 0.000 0.489 92 R N -1.121 119.363 120.500 -0.026 0.000 2.549 92 R HA 0.166 4.506 4.340 -0.000 0.000 0.344 92 R C -0.052 176.226 176.300 -0.037 0.000 0.979 92 R CA 0.437 56.518 56.100 -0.032 0.000 1.140 92 R CB 1.578 31.852 30.300 -0.043 0.000 1.377 92 R HN 0.277 nan 8.270 nan 0.000 0.541 93 G N 2.365 111.141 108.800 -0.039 0.000 2.359 93 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.298 93 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.298 93 G C -0.308 174.559 174.900 -0.054 0.000 1.030 93 G CA 0.373 45.451 45.100 -0.038 0.000 1.149 93 G HN 0.149 nan 8.290 nan 0.000 0.512 94 L N -0.207 120.960 121.223 -0.093 0.000 2.479 94 L HA 0.568 4.908 4.340 -0.000 0.000 0.255 94 L C -2.095 174.694 176.870 -0.135 0.000 1.026 94 L CA -2.679 52.106 54.840 -0.092 0.000 0.842 94 L CB 2.679 44.690 42.059 -0.080 0.000 1.444 94 L HN -0.056 nan 8.230 nan 0.000 0.409 95 P HA -0.005 nan 4.420 nan 0.000 0.263 95 P C 0.341 177.560 177.300 -0.135 0.000 1.195 95 P CA 0.066 63.110 63.100 -0.093 0.000 0.762 95 P CB 1.162 32.840 31.700 -0.036 0.000 0.799 96 V N 5.147 124.955 119.914 -0.176 0.000 2.426 96 V HA -0.055 4.065 4.120 -0.000 0.000 0.242 96 V C 2.218 178.302 176.094 -0.018 0.000 1.036 96 V CA 1.437 63.615 62.300 -0.203 0.000 1.044 96 V CB -0.732 30.920 31.823 -0.285 0.000 0.688 96 V HN 0.510 nan 8.190 nan 0.000 0.462 97 R N 0.530 121.032 120.500 0.005 0.000 2.328 97 R HA 0.221 4.561 4.340 -0.000 0.000 0.200 97 R C 1.501 177.842 176.300 0.069 0.000 0.983 97 R CA 0.759 56.889 56.100 0.050 0.000 1.062 97 R CB 0.023 30.342 30.300 0.031 0.000 0.956 97 R HN 0.611 nan 8.270 nan 0.000 0.479 98 G N 0.471 109.324 108.800 0.088 0.000 2.231 98 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.206 98 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.206 98 G C -0.050 174.880 174.900 0.051 0.000 0.996 98 G CA -0.607 44.543 45.100 0.084 0.000 0.645 98 G HN 0.303 nan 8.290 nan 0.000 0.498 99 Q N 1.015 120.835 119.800 0.034 0.000 2.394 99 Q HA 0.381 4.721 4.340 -0.000 0.000 0.303 99 Q C 1.058 177.071 176.000 0.021 0.000 1.117 99 Q CA 0.727 56.542 55.803 0.020 0.000 0.966 99 Q CB 0.215 28.959 28.738 0.010 0.000 1.275 99 Q HN 0.795 nan 8.270 nan 0.000 0.429 100 R N -0.090 120.419 120.500 0.015 0.000 2.537 100 R HA 0.117 4.457 4.340 -0.000 0.000 0.280 100 R C 0.385 176.692 176.300 0.011 0.000 1.058 100 R CA 0.557 56.665 56.100 0.014 0.000 1.057 100 R CB 0.090 30.396 30.300 0.009 0.000 0.973 100 R HN 0.785 nan 8.270 nan 0.000 0.438 101 T N -1.556 113.006 114.554 0.013 0.000 3.023 101 T HA 0.056 4.406 4.350 -0.000 0.000 0.253 101 T C 1.397 176.101 174.700 0.007 0.000 1.038 101 T CA -0.286 61.819 62.100 0.009 0.000 0.962 101 T CB 0.113 68.988 68.868 0.011 0.000 1.018 101 T HN 0.680 nan 8.240 nan 0.000 0.521 102 K N 2.146 122.551 120.400 0.008 0.000 2.103 102 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 102 K C 0.353 176.955 176.600 0.004 0.000 1.048 102 K CA 1.577 57.867 56.287 0.006 0.000 0.930 102 K CB -0.111 32.393 32.500 0.006 0.000 0.716 102 K HN 0.653 nan 8.250 nan 0.000 0.444 103 T N -2.480 112.077 114.554 0.004 0.000 2.821 103 T HA 0.232 4.582 4.350 -0.000 0.000 0.306 103 T C -0.945 173.756 174.700 0.002 0.000 1.313 103 T CA -1.002 61.100 62.100 0.003 0.000 1.012 103 T CB 1.158 70.028 68.868 0.003 0.000 1.298 103 T HN 0.171 nan 8.240 nan 0.000 0.502 104 N N -0.018 118.683 118.700 0.002 0.000 2.641 104 N HA -0.117 4.623 4.740 -0.000 0.000 0.267 104 N C 0.044 175.554 175.510 0.000 0.000 1.087 104 N CA 0.881 53.931 53.050 0.001 0.000 0.731 104 N CB -1.215 37.273 38.487 0.002 0.000 0.886 104 N HN 1.207 nan 8.380 nan 0.000 0.547 105 A N 0.239 123.058 122.820 -0.002 0.000 2.568 105 A HA 0.244 4.564 4.320 -0.000 0.000 0.287 105 A C 1.645 179.225 177.584 -0.006 0.000 0.967 105 A CA -0.350 51.684 52.037 -0.005 0.000 1.004 105 A CB 0.471 19.466 19.000 -0.007 0.000 1.233 105 A HN 0.170 nan 8.150 nan 0.000 0.513 106 R N 0.227 120.725 120.500 -0.003 0.000 2.117 106 R HA -0.115 4.225 4.340 -0.000 0.000 0.243 106 R C 1.770 178.069 176.300 -0.002 0.000 1.143 106 R CA 2.231 58.330 56.100 -0.002 0.000 0.968 106 R CB -1.067 29.233 30.300 -0.000 0.000 0.863 106 R HN 0.545 nan 8.270 nan 0.000 0.444 107 T N 0.229 114.782 114.554 -0.002 0.000 2.622 107 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 107 T C 1.827 176.525 174.700 -0.003 0.000 1.047 107 T CA 1.706 63.806 62.100 -0.000 0.000 1.159 107 T CB -0.167 68.702 68.868 0.002 0.000 0.863 107 T HN 0.093 nan 8.240 nan 0.000 0.422 108 R N 0.832 121.326 120.500 -0.011 0.000 2.310 108 R HA 0.234 4.574 4.340 -0.000 0.000 0.202 108 R C 1.910 178.197 176.300 -0.022 0.000 0.933 108 R CA 0.825 56.913 56.100 -0.021 0.000 1.054 108 R CB -0.025 30.249 30.300 -0.043 0.000 0.985 108 R HN 0.269 nan 8.270 nan 0.000 0.489 109 K N -1.288 119.103 120.400 -0.015 0.000 2.350 109 K HA 0.222 4.542 4.320 -0.000 0.000 0.196 109 K C -0.330 176.266 176.600 -0.008 0.000 1.084 109 K CA 0.672 56.951 56.287 -0.013 0.000 0.967 109 K CB 0.596 33.090 32.500 -0.011 0.000 0.950 109 K HN 0.218 nan 8.250 nan 0.000 0.512 110 G N 2.063 110.860 108.800 -0.004 0.000 2.719 110 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.686 110 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.686 110 G C -2.741 172.159 174.900 -0.001 0.000 1.201 110 G CA -0.988 44.111 45.100 -0.002 0.000 0.768 110 G HN 0.011 nan 8.290 nan 0.000 0.629 111 P HA 0.127 nan 4.420 nan 0.000 0.264 111 P C 0.624 177.924 177.300 -0.001 0.000 1.173 111 P CA 0.279 63.379 63.100 -0.000 0.000 0.761 111 P CB 0.324 32.024 31.700 0.000 0.000 0.794 112 R N 2.670 123.170 120.500 -0.000 0.000 2.543 112 R HA 0.434 4.774 4.340 -0.000 0.000 0.268 112 R C 0.079 176.379 176.300 -0.000 0.000 1.067 112 R CA -0.341 55.759 56.100 -0.000 0.000 1.142 112 R CB 1.011 31.311 30.300 -0.000 0.000 1.110 112 R HN 0.419 nan 8.270 nan 0.000 0.549 113 K N -0.115 120.285 120.400 -0.000 0.000 2.826 113 K HA 0.202 4.522 4.320 -0.000 0.000 0.187 113 K C -1.551 175.049 176.600 -0.000 0.000 1.662 113 K CA -0.438 55.849 56.287 -0.000 0.000 1.307 113 K CB -0.961 31.538 32.500 -0.000 0.000 1.792 113 K HN 0.525 nan 8.250 nan 0.000 0.618 114 P HA 0.000 nan 4.420 nan 0.000 0.216 114 P CA 0.000 63.100 63.100 0.000 0.000 0.800 114 P CB 0.000 31.700 31.700 0.000 0.000 0.726