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 2f9j_1_A DATA FIRST_RESID 12 DATA SEQUENCE RLPPEVNRIL MIRNLPYKIT AEEMYDIFGK YGPIRQIRVG NTPETRGTAY DATA SEQUENCE VVYEDIFDAK NACDHLSGFN VCNRYLVVLY YNANRAFQKM DTKKKEEQLK DATA SEQUENCE LLKEKYGINT DPPK 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 12 R HA 0.000 nan 4.340 nan 0.000 0.208 12 R C 0.000 176.361 176.300 0.102 0.000 0.893 12 R CA 0.000 56.161 56.100 0.102 0.000 0.921 12 R CB 0.000 30.398 30.300 0.164 0.000 0.687 13 L N 1.349 122.622 121.223 0.082 0.000 2.381 13 L HA 0.896 5.235 4.340 -0.001 0.000 0.274 13 L C -2.483 174.370 176.870 -0.029 0.000 0.988 13 L CA -1.816 53.039 54.840 0.026 0.000 0.824 13 L CB 1.411 43.471 42.059 0.001 0.000 1.263 13 L HN 0.060 nan 8.230 nan 0.000 0.410 14 P HA 0.278 nan 4.420 nan 0.000 0.271 14 P C -2.199 175.043 177.300 -0.096 0.000 1.244 14 P CA -1.108 61.961 63.100 -0.051 0.000 0.793 14 P CB -0.011 31.669 31.700 -0.034 0.000 0.984 15 P HA -0.099 nan 4.420 nan 0.000 0.223 15 P C 1.214 178.451 177.300 -0.105 0.000 1.151 15 P CA 1.115 64.171 63.100 -0.074 0.000 0.787 15 P CB -0.017 31.660 31.700 -0.039 0.000 0.788 16 E N 0.302 120.421 120.200 -0.135 0.000 2.385 16 E HA -0.024 4.326 4.350 -0.001 0.000 0.194 16 E C 0.789 177.149 176.600 -0.401 0.000 1.013 16 E CA 0.271 56.577 56.400 -0.156 0.000 0.866 16 E CB -1.004 28.661 29.700 -0.059 0.000 0.832 16 E HN 0.155 nan 8.360 nan 0.000 0.500 17 V N 0.954 120.500 119.914 -0.612 0.000 2.585 17 V HA 0.331 4.450 4.120 -0.001 0.000 0.296 17 V C -0.187 175.574 176.094 -0.555 0.000 1.035 17 V CA -0.432 61.188 62.300 -1.133 0.000 1.084 17 V CB 0.587 31.917 31.823 -0.822 0.000 0.953 17 V HN 0.225 nan 8.190 nan 0.000 0.483 18 N N 3.474 121.932 118.700 -0.403 0.000 2.416 18 N HA 0.415 5.154 4.740 -0.001 0.000 0.276 18 N C 0.357 175.935 175.510 0.114 0.000 1.261 18 N CA -0.823 52.210 53.050 -0.028 0.000 0.790 18 N CB 2.557 41.127 38.487 0.139 0.000 1.554 18 N HN 0.712 nan 8.380 nan 0.000 0.481 19 R N 0.487 121.030 120.500 0.071 0.000 2.189 19 R HA 0.283 4.623 4.340 -0.001 0.000 0.218 19 R C 0.161 176.578 176.300 0.194 0.000 1.074 19 R CA 0.968 57.133 56.100 0.109 0.000 0.991 19 R CB 0.051 30.380 30.300 0.048 0.000 0.883 19 R HN 0.523 nan 8.270 nan 0.000 0.457 20 I N 1.248 121.914 120.570 0.160 0.000 2.353 20 I HA 0.198 4.368 4.170 -0.001 0.000 0.293 20 I C -0.794 175.496 176.117 0.289 0.000 0.992 20 I CA -0.838 60.554 61.300 0.153 0.000 1.268 20 I CB 1.507 39.462 38.000 -0.075 0.000 1.387 20 I HN -0.114 nan 8.210 nan 0.000 0.478 21 L N 6.525 127.896 121.223 0.248 0.000 2.334 21 L HA 0.530 4.869 4.340 -0.001 0.000 0.273 21 L C -0.307 176.666 176.870 0.171 0.000 1.013 21 L CA -0.420 54.532 54.840 0.187 0.000 0.816 21 L CB 1.689 43.834 42.059 0.143 0.000 1.278 21 L HN 0.532 nan 8.230 nan 0.000 0.431 22 M N 4.519 124.184 119.600 0.108 0.000 2.149 22 M HA 0.464 4.944 4.480 -0.001 0.000 0.342 22 M C -1.271 174.969 176.300 -0.099 0.000 1.068 22 M CA -0.531 54.745 55.300 -0.040 0.000 0.991 22 M CB 1.149 33.755 32.600 0.009 0.000 1.596 22 M HN 0.266 nan 8.290 nan 0.000 0.439 23 I N 5.072 125.533 120.570 -0.181 0.000 2.441 23 I HA 0.552 4.722 4.170 -0.001 0.000 0.295 23 I C 0.075 176.137 176.117 -0.092 0.000 0.994 23 I CA -0.518 60.740 61.300 -0.069 0.000 1.144 23 I CB 1.293 39.276 38.000 -0.029 0.000 1.314 23 I HN 0.649 nan 8.210 nan 0.000 0.445 24 R N 3.149 123.632 120.500 -0.028 0.000 2.854 24 R HA 0.339 4.678 4.340 -0.001 0.000 0.271 24 R C -0.078 176.229 176.300 0.012 0.000 0.994 24 R CA -0.972 55.113 56.100 -0.025 0.000 0.945 24 R CB 1.344 31.625 30.300 -0.031 0.000 1.194 24 R HN 0.683 nan 8.270 nan 0.000 0.476 25 N N 0.599 119.301 118.700 0.004 0.000 2.780 25 N HA -0.175 4.565 4.740 -0.001 0.000 0.248 25 N C -1.364 174.149 175.510 0.005 0.000 1.102 25 N CA 0.237 53.285 53.050 -0.004 0.000 0.697 25 N CB -0.864 37.628 38.487 0.008 0.000 1.028 25 N HN 0.388 nan 8.380 nan 0.000 0.554 26 L N 0.600 121.838 121.223 0.026 0.000 2.426 26 L HA 0.373 4.713 4.340 -0.001 0.000 0.271 26 L C -1.430 175.444 176.870 0.006 0.000 1.169 26 L CA -1.050 53.820 54.840 0.049 0.000 0.836 26 L CB 0.111 42.218 42.059 0.080 0.000 1.112 26 L HN 0.128 nan 8.230 nan 0.000 0.465 27 P HA -0.001 nan 4.420 nan 0.000 0.268 27 P C 0.175 177.528 177.300 0.088 0.000 1.205 27 P CA 0.188 63.275 63.100 -0.022 0.000 0.771 27 P CB 0.252 31.954 31.700 0.004 0.000 0.858 28 Y N 1.068 121.376 120.300 0.013 0.000 2.242 28 Y HA -0.154 4.395 4.550 -0.001 0.000 0.291 28 Y C 1.428 177.336 175.900 0.014 0.000 1.137 28 Y CA 0.698 58.804 58.100 0.010 0.000 1.181 28 Y CB -0.060 38.404 38.460 0.007 0.000 0.989 28 Y HN 0.285 nan 8.280 nan 0.000 0.527 29 K N 0.846 121.351 120.400 0.175 0.000 2.708 29 K HA 0.185 4.504 4.320 -0.001 0.000 0.219 29 K C -0.447 176.202 176.600 0.081 0.000 1.068 29 K CA -0.114 56.237 56.287 0.107 0.000 1.212 29 K CB 0.040 32.590 32.500 0.085 0.000 0.978 29 K HN 0.222 nan 8.250 nan 0.000 0.475 30 I N 2.143 122.766 120.570 0.089 0.000 2.395 30 I HA 0.004 4.174 4.170 -0.001 0.000 0.289 30 I C 0.575 176.737 176.117 0.074 0.000 1.023 30 I CA -0.196 61.152 61.300 0.080 0.000 1.350 30 I CB 0.903 38.958 38.000 0.092 0.000 1.409 30 I HN 0.228 nan 8.210 nan 0.000 0.507 31 T N 3.756 118.354 114.554 0.074 0.000 2.874 31 T HA 0.430 4.780 4.350 -0.001 0.000 0.281 31 T C 1.203 175.960 174.700 0.096 0.000 0.994 31 T CA -0.127 62.017 62.100 0.075 0.000 1.015 31 T CB 1.672 70.581 68.868 0.068 0.000 1.028 31 T HN 0.707 nan 8.240 nan 0.000 0.523 32 A N 0.966 123.850 122.820 0.108 0.000 1.873 32 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 32 A C 2.243 179.979 177.584 0.254 0.000 1.193 32 A CA 2.339 54.482 52.037 0.176 0.000 0.629 32 A CB -1.424 17.686 19.000 0.183 0.000 0.826 32 A HN 1.089 nan 8.150 nan 0.000 0.447 33 E N 0.271 120.576 120.200 0.175 0.000 2.068 33 E HA -0.274 4.075 4.350 -0.001 0.000 0.207 33 E C 1.808 178.512 176.600 0.173 0.000 1.032 33 E CA 2.355 58.848 56.400 0.155 0.000 0.839 33 E CB -0.489 29.263 29.700 0.086 0.000 0.758 33 E HN 0.711 nan 8.360 nan 0.000 0.457 34 E N -0.878 119.402 120.200 0.133 0.000 2.085 34 E HA -0.210 4.139 4.350 -0.001 0.000 0.194 34 E C 2.123 178.817 176.600 0.157 0.000 0.994 34 E CA 1.443 57.916 56.400 0.123 0.000 0.801 34 E CB -0.140 29.619 29.700 0.099 0.000 0.743 34 E HN 0.327 nan 8.360 nan 0.000 0.453 35 M N -0.370 119.328 119.600 0.162 0.000 2.065 35 M HA -0.201 4.279 4.480 -0.001 0.000 0.259 35 M C 2.120 178.532 176.300 0.187 0.000 1.071 35 M CA 1.735 57.142 55.300 0.178 0.000 1.109 35 M CB -1.168 31.420 32.600 -0.020 0.000 1.313 35 M HN 0.214 nan 8.290 nan 0.000 0.408 36 Y N 0.327 120.707 120.300 0.132 0.000 2.207 36 Y HA -0.278 4.271 4.550 -0.001 0.000 0.287 36 Y C 2.352 178.307 175.900 0.092 0.000 1.156 36 Y CA 1.681 59.837 58.100 0.093 0.000 1.182 36 Y CB -0.485 37.998 38.460 0.037 0.000 0.979 36 Y HN 0.338 nan 8.280 nan 0.000 0.521 37 D N 0.018 120.552 120.400 0.222 0.000 2.084 37 D HA -0.182 4.457 4.640 -0.001 0.000 0.194 37 D C 2.042 178.383 176.300 0.068 0.000 0.990 37 D CA 1.552 55.624 54.000 0.119 0.000 0.826 37 D CB -0.272 40.584 40.800 0.092 0.000 0.971 37 D HN 0.242 nan 8.370 nan 0.000 0.453 38 I N -0.677 119.934 120.570 0.068 0.000 2.142 38 I HA -0.254 3.916 4.170 -0.001 0.000 0.240 38 I C 1.834 177.863 176.117 -0.146 0.000 1.078 38 I CA 0.973 62.225 61.300 -0.080 0.000 1.343 38 I CB -0.226 37.685 38.000 -0.150 0.000 1.046 38 I HN 0.020 nan 8.210 nan 0.000 0.405 39 F N 0.180 120.181 119.950 0.086 0.000 2.335 39 F HA 0.075 4.601 4.527 -0.001 0.000 0.296 39 F C 2.462 178.382 175.800 0.200 0.000 1.091 39 F CA 0.917 59.020 58.000 0.170 0.000 1.399 39 F CB -0.875 38.138 39.000 0.022 0.000 1.067 39 F HN -0.017 nan 8.300 nan 0.000 0.520 40 G N -0.209 108.741 108.800 0.250 0.000 2.509 40 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.218 40 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.218 40 G C 1.713 176.678 174.900 0.108 0.000 1.124 40 G CA 0.368 45.582 45.100 0.190 0.000 0.776 40 G HN 0.229 nan 8.290 nan 0.000 0.547 41 K N -0.229 120.149 120.400 -0.037 0.000 2.160 41 K HA -0.165 4.154 4.320 -0.001 0.000 0.206 41 K C 1.373 177.750 176.600 -0.372 0.000 1.047 41 K CA 1.084 57.194 56.287 -0.295 0.000 0.930 41 K CB -0.231 31.922 32.500 -0.577 0.000 0.720 41 K HN 0.479 nan 8.250 nan 0.000 0.450 42 Y N -0.376 119.981 120.300 0.095 0.000 2.466 42 Y HA 0.245 4.795 4.550 -0.001 0.000 0.272 42 Y C 0.891 176.881 175.900 0.150 0.000 1.169 42 Y CA 0.354 58.493 58.100 0.066 0.000 1.285 42 Y CB 0.966 39.424 38.460 -0.003 0.000 1.078 42 Y HN 0.203 nan 8.280 nan 0.000 0.523 43 G N -0.176 108.806 108.800 0.305 0.000 2.317 43 G HA2 0.032 3.991 3.960 -0.001 0.000 0.445 43 G HA3 0.032 3.991 3.960 -0.001 0.000 0.445 43 G C -3.164 171.905 174.900 0.282 0.000 1.486 43 G CA -1.575 43.692 45.100 0.278 0.000 0.991 43 G HN -0.246 nan 8.290 nan 0.000 0.660 44 P HA 0.225 nan 4.420 nan 0.000 0.261 44 P C 0.032 177.388 177.300 0.093 0.000 1.173 44 P CA 0.114 63.286 63.100 0.121 0.000 0.760 44 P CB 0.484 32.241 31.700 0.095 0.000 0.783 45 I N 4.181 124.775 120.570 0.040 0.000 2.336 45 I HA 0.221 4.391 4.170 -0.001 0.000 0.292 45 I C 1.852 177.973 176.117 0.007 0.000 0.991 45 I CA -0.424 60.837 61.300 -0.065 0.000 1.227 45 I CB 1.298 39.312 38.000 0.025 0.000 1.366 45 I HN 0.419 nan 8.210 nan 0.000 0.466 46 R N 4.447 124.923 120.500 -0.040 0.000 2.057 46 R HA -0.020 4.320 4.340 -0.001 0.000 0.229 46 R C 0.382 176.678 176.300 -0.007 0.000 1.136 46 R CA 1.238 57.329 56.100 -0.016 0.000 0.952 46 R CB 0.515 30.796 30.300 -0.031 0.000 0.848 46 R HN 0.861 nan 8.270 nan 0.000 0.430 47 Q N -1.505 118.265 119.800 -0.050 0.000 2.804 47 Q HA 0.405 4.744 4.340 -0.001 0.000 0.302 47 Q C -1.491 174.421 176.000 -0.146 0.000 0.885 47 Q CA -0.721 55.063 55.803 -0.033 0.000 0.759 47 Q CB 1.206 29.931 28.738 -0.021 0.000 1.465 47 Q HN 0.040 nan 8.270 nan 0.000 0.432 48 I N 0.994 121.473 120.570 -0.151 0.000 2.512 48 I HA 0.480 4.650 4.170 -0.001 0.000 0.287 48 I C -0.811 175.243 176.117 -0.106 0.000 1.069 48 I CA -0.723 60.439 61.300 -0.230 0.000 1.056 48 I CB 2.040 39.773 38.000 -0.444 0.000 1.229 48 I HN 0.461 nan 8.210 nan 0.000 0.429 49 R N 4.962 125.433 120.500 -0.049 0.000 2.474 49 R HA 0.779 5.118 4.340 -0.001 0.000 0.295 49 R C -1.110 175.192 176.300 0.003 0.000 0.980 49 R CA -0.926 55.181 56.100 0.012 0.000 0.934 49 R CB 2.561 32.903 30.300 0.070 0.000 1.101 49 R HN 0.269 nan 8.270 nan 0.000 0.469 50 V N 1.315 121.230 119.914 0.002 0.000 2.588 50 V HA 0.326 4.446 4.120 -0.001 0.000 0.304 50 V C 0.428 176.524 176.094 0.003 0.000 1.042 50 V CA -0.894 61.397 62.300 -0.015 0.000 0.877 50 V CB 2.014 33.827 31.823 -0.017 0.000 0.996 50 V HN 0.981 nan 8.190 nan 0.000 0.425 51 G N 2.720 111.516 108.800 -0.008 0.000 2.272 51 G HA2 0.168 4.128 3.960 -0.001 0.000 0.247 51 G HA3 0.168 4.128 3.960 -0.001 0.000 0.247 51 G C 0.388 175.281 174.900 -0.012 0.000 1.272 51 G CA 0.321 45.419 45.100 -0.003 0.000 0.921 51 G HN 1.066 nan 8.290 nan 0.000 0.495 52 N N -0.020 118.671 118.700 -0.016 0.000 2.167 52 N HA 0.087 4.826 4.740 -0.001 0.000 0.234 52 N C 0.275 175.759 175.510 -0.043 0.000 1.312 52 N CA -0.219 52.811 53.050 -0.034 0.000 0.861 52 N CB 1.003 39.480 38.487 -0.018 0.000 1.217 52 N HN 0.526 nan 8.380 nan 0.000 0.504 53 T N -3.087 111.445 114.554 -0.037 0.000 2.932 53 T HA 0.447 4.796 4.350 -0.001 0.000 0.289 53 T C -2.185 172.486 174.700 -0.049 0.000 1.039 53 T CA -1.837 60.241 62.100 -0.036 0.000 1.024 53 T CB 2.206 71.068 68.868 -0.011 0.000 1.090 53 T HN -0.342 nan 8.240 nan 0.000 0.496 54 P HA -0.145 nan 4.420 nan 0.000 0.216 54 P C 1.157 178.447 177.300 -0.018 0.000 1.154 54 P CA 1.300 64.371 63.100 -0.048 0.000 0.865 54 P CB 0.006 31.689 31.700 -0.028 0.000 0.789 55 E N -1.390 118.808 120.200 -0.004 0.000 2.478 55 E HA -0.063 4.286 4.350 -0.001 0.000 0.198 55 E C 1.159 177.767 176.600 0.012 0.000 1.046 55 E CA 1.555 57.961 56.400 0.010 0.000 0.870 55 E CB -0.584 29.125 29.700 0.014 0.000 0.818 55 E HN 0.453 nan 8.360 nan 0.000 0.527 56 T N -2.519 112.037 114.554 0.004 0.000 2.969 56 T HA 0.156 4.506 4.350 -0.001 0.000 0.258 56 T C 0.788 175.493 174.700 0.008 0.000 0.962 56 T CA -0.572 61.531 62.100 0.004 0.000 0.903 56 T CB 0.204 69.077 68.868 0.008 0.000 1.177 56 T HN -0.158 nan 8.240 nan 0.000 0.511 57 R N 1.483 121.979 120.500 -0.007 0.000 2.500 57 R HA 0.356 4.695 4.340 -0.001 0.000 0.281 57 R C 1.583 178.014 176.300 0.218 0.000 0.953 57 R CA 1.824 57.924 56.100 0.000 0.000 1.108 57 R CB -0.270 29.865 30.300 -0.276 0.000 0.901 57 R HN 0.624 nan 8.270 nan 0.000 0.410 58 G N 1.364 110.316 108.800 0.253 0.000 2.213 58 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.236 58 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.236 58 G C 0.175 175.114 174.900 0.064 0.000 0.991 58 G CA 0.186 45.417 45.100 0.218 0.000 0.629 58 G HN 0.768 nan 8.290 nan 0.000 0.517 59 T N -1.706 112.853 114.554 0.008 0.000 2.950 59 T HA 0.991 5.341 4.350 -0.001 0.000 0.288 59 T C -0.126 174.485 174.700 -0.148 0.000 1.035 59 T CA 0.397 62.439 62.100 -0.097 0.000 1.028 59 T CB 2.484 71.258 68.868 -0.157 0.000 1.109 59 T HN 2.020 nan 8.240 nan 0.000 0.514 60 A N 0.546 123.198 122.820 -0.280 0.000 2.608 60 A HA 0.659 4.978 4.320 -0.001 0.000 0.292 60 A C -2.222 175.090 177.584 -0.454 0.000 1.066 60 A CA -1.079 50.788 52.037 -0.283 0.000 0.676 60 A CB 0.947 19.829 19.000 -0.197 0.000 1.277 60 A HN 0.808 nan 8.150 nan 0.000 0.413 61 Y N -0.133 120.087 120.300 -0.134 0.000 2.331 61 Y HA 0.546 5.096 4.550 -0.001 0.000 0.334 61 Y C 0.129 175.889 175.900 -0.234 0.000 0.960 61 Y CA -0.658 57.364 58.100 -0.130 0.000 1.130 61 Y CB 2.230 40.649 38.460 -0.068 0.000 1.164 61 Y HN 0.707 nan 8.280 nan 0.000 0.458 62 V N 5.094 124.918 119.914 -0.150 0.000 2.417 62 V HA 0.742 4.862 4.120 -0.001 0.000 0.291 62 V C -1.294 174.717 176.094 -0.139 0.000 1.024 62 V CA -0.609 61.510 62.300 -0.301 0.000 0.861 62 V CB 1.278 32.704 31.823 -0.661 0.000 0.985 62 V HN 0.529 nan 8.190 nan 0.000 0.436 63 V N 7.920 127.724 119.914 -0.183 0.000 2.370 63 V HA 0.467 4.586 4.120 -0.001 0.000 0.283 63 V C -0.636 175.376 176.094 -0.138 0.000 1.023 63 V CA -0.577 61.673 62.300 -0.084 0.000 0.857 63 V CB 1.134 32.900 31.823 -0.095 0.000 0.985 63 V HN 0.867 nan 8.190 nan 0.000 0.443 64 Y N 2.147 122.451 120.300 0.006 0.000 2.320 64 Y HA 0.289 4.838 4.550 -0.001 0.000 0.324 64 Y C 1.625 177.539 175.900 0.023 0.000 1.190 64 Y CA -0.334 57.788 58.100 0.037 0.000 1.215 64 Y CB 1.204 39.703 38.460 0.064 0.000 1.221 64 Y HN 0.606 nan 8.280 nan 0.000 0.486 65 E N 0.881 121.187 120.200 0.177 0.000 2.204 65 E HA -0.151 4.198 4.350 -0.001 0.000 0.194 65 E C -0.353 176.315 176.600 0.114 0.000 0.989 65 E CA 1.103 57.570 56.400 0.110 0.000 0.824 65 E CB 0.075 29.828 29.700 0.089 0.000 0.756 65 E HN 0.661 nan 8.360 nan 0.000 0.477 66 D N -0.796 119.703 120.400 0.164 0.000 2.787 66 D HA 0.164 4.804 4.640 -0.001 0.000 0.246 66 D C 0.498 176.832 176.300 0.056 0.000 1.150 66 D CA -0.427 53.638 54.000 0.109 0.000 0.864 66 D CB 1.473 42.360 40.800 0.146 0.000 1.481 66 D HN -0.174 nan 8.370 nan 0.000 0.509 67 I N 3.098 123.623 120.570 -0.074 0.000 2.454 67 I HA -0.143 4.027 4.170 -0.001 0.000 0.254 67 I C 0.946 176.929 176.117 -0.225 0.000 1.156 67 I CA 1.033 62.220 61.300 -0.188 0.000 1.433 67 I CB 0.021 37.826 38.000 -0.325 0.000 1.082 67 I HN 0.525 nan 8.210 nan 0.000 0.432 68 F N 0.803 120.752 119.950 -0.002 0.000 2.186 68 F HA -0.220 4.307 4.527 -0.001 0.000 0.299 68 F C 2.213 177.980 175.800 -0.053 0.000 1.090 68 F CA 0.981 58.972 58.000 -0.015 0.000 1.307 68 F CB -0.394 38.606 39.000 -0.000 0.000 1.019 68 F HN 0.117 nan 8.300 nan 0.000 0.489 69 D N 0.605 121.064 120.400 0.099 0.000 2.084 69 D HA -0.191 4.448 4.640 -0.001 0.000 0.194 69 D C 2.379 178.429 176.300 -0.418 0.000 0.990 69 D CA 1.515 55.482 54.000 -0.055 0.000 0.826 69 D CB -0.875 39.966 40.800 0.069 0.000 0.971 69 D HN 0.208 nan 8.370 nan 0.000 0.453 70 A N 1.513 124.001 122.820 -0.553 0.000 1.884 70 A HA -0.282 4.037 4.320 -0.001 0.000 0.219 70 A C 2.077 179.530 177.584 -0.218 0.000 1.197 70 A CA 2.242 53.922 52.037 -0.593 0.000 0.637 70 A CB -0.651 18.274 19.000 -0.124 0.000 0.827 70 A HN 0.115 nan 8.150 nan 0.000 0.450 71 K N -0.394 120.002 120.400 -0.005 0.000 2.063 71 K HA -0.241 4.079 4.320 -0.001 0.000 0.208 71 K C 1.930 178.543 176.600 0.021 0.000 1.048 71 K CA 1.970 58.340 56.287 0.138 0.000 0.928 71 K CB -0.394 32.195 32.500 0.148 0.000 0.713 71 K HN 0.485 nan 8.250 nan 0.000 0.442 72 N N 0.746 119.412 118.700 -0.057 0.000 2.106 72 N HA -0.107 4.632 4.740 -0.001 0.000 0.188 72 N C 1.613 176.900 175.510 -0.371 0.000 1.029 72 N CA 1.907 54.885 53.050 -0.120 0.000 0.848 72 N CB -0.345 38.091 38.487 -0.084 0.000 1.007 72 N HN 0.245 nan 8.380 nan 0.000 0.423 73 A N -0.033 122.448 122.820 -0.565 0.000 1.902 73 A HA -0.154 4.166 4.320 -0.001 0.000 0.217 73 A C 2.828 180.103 177.584 -0.515 0.000 1.181 73 A CA 1.620 53.114 52.037 -0.905 0.000 0.623 73 A CB -1.435 17.241 19.000 -0.540 0.000 0.818 73 A HN 0.580 nan 8.150 nan 0.000 0.443 74 C N -0.408 118.693 119.300 -0.332 0.000 2.440 74 C HA -0.095 4.364 4.460 -0.001 0.000 0.278 74 C C 2.269 177.144 174.990 -0.192 0.000 1.295 74 C CA 1.378 60.217 59.018 -0.298 0.000 1.738 74 C CB -1.342 26.066 27.740 -0.553 0.000 1.987 74 C HN 0.634 nan 8.230 nan 0.000 0.492 75 D N -0.342 119.994 120.400 -0.107 0.000 2.097 75 D HA -0.118 4.522 4.640 -0.001 0.000 0.195 75 D C 1.833 178.108 176.300 -0.042 0.000 0.989 75 D CA 1.676 55.666 54.000 -0.018 0.000 0.827 75 D CB -0.631 40.226 40.800 0.094 0.000 0.966 75 D HN 0.608 nan 8.370 nan 0.000 0.456 76 H N -0.653 118.261 119.070 -0.261 0.000 2.470 76 H HA 0.201 4.756 4.556 -0.001 0.000 0.289 76 H C 1.885 177.078 175.328 -0.226 0.000 1.033 76 H CA 0.564 56.470 56.048 -0.236 0.000 1.331 76 H CB 0.089 29.660 29.762 -0.319 0.000 1.414 76 H HN 0.077 nan 8.280 nan 0.000 0.545 77 L N -1.050 120.073 121.223 -0.166 0.000 2.515 77 L HA 0.122 4.462 4.340 -0.001 0.000 0.223 77 L C 0.845 177.744 176.870 0.049 0.000 1.079 77 L CA -0.088 54.678 54.840 -0.123 0.000 0.857 77 L CB 0.300 42.217 42.059 -0.236 0.000 1.050 77 L HN -0.020 nan 8.230 nan 0.000 0.476 78 S N 0.588 116.293 115.700 0.008 0.000 2.509 78 S HA 0.260 4.729 4.470 -0.001 0.000 0.287 78 S C 1.257 175.916 174.600 0.098 0.000 1.248 78 S CA 0.695 58.918 58.200 0.038 0.000 1.089 78 S CB 0.033 63.225 63.200 -0.013 0.000 0.900 78 S HN 0.616 nan 8.310 nan 0.000 0.496 79 G N 4.211 113.097 108.800 0.143 0.000 2.159 79 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.256 79 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.256 79 G C -0.011 175.047 174.900 0.264 0.000 0.977 79 G CA 0.194 45.422 45.100 0.214 0.000 0.652 79 G HN 0.897 nan 8.290 nan 0.000 0.531 80 F N 2.254 122.225 119.950 0.034 0.000 2.495 80 F HA 0.509 5.036 4.527 -0.001 0.000 0.365 80 F C 0.497 176.221 175.800 -0.127 0.000 1.090 80 F CA -1.184 56.792 58.000 -0.040 0.000 1.235 80 F CB 0.636 39.609 39.000 -0.046 0.000 1.119 80 F HN 0.116 nan 8.300 nan 0.000 0.562 81 N N 5.916 124.017 118.700 -0.999 0.000 2.470 81 N HA 0.225 4.965 4.740 -0.001 0.000 0.268 81 N C -1.434 173.406 175.510 -1.115 0.000 1.136 81 N CA 0.068 52.511 53.050 -1.011 0.000 0.961 81 N CB 1.268 39.183 38.487 -0.954 0.000 1.067 81 N HN 0.620 nan 8.380 nan 0.000 0.468 82 V N 4.454 124.029 119.914 -0.566 0.000 2.789 82 V HA 0.448 4.568 4.120 -0.001 0.000 0.311 82 V C 0.760 176.739 176.094 -0.191 0.000 1.073 82 V CA -0.416 61.701 62.300 -0.305 0.000 0.921 82 V CB 0.769 32.552 31.823 -0.066 0.000 1.009 82 V HN 1.082 nan 8.190 nan 0.000 0.426 83 C N 3.679 122.898 119.300 -0.135 0.000 0.444 83 C HA -0.279 4.181 4.460 -0.001 0.000 0.029 83 C C 1.487 176.398 174.990 -0.131 0.000 0.241 83 C CA 1.463 60.421 59.018 -0.100 0.000 0.521 83 C CB -1.743 25.960 27.740 -0.061 0.000 3.212 83 C HN 1.040 nan 8.230 nan 0.000 1.115 84 N N 2.005 120.641 118.700 -0.107 0.000 2.467 84 N HA 0.311 5.050 4.740 -0.001 0.000 0.278 84 N C -0.544 174.913 175.510 -0.089 0.000 1.306 84 N CA -0.096 52.891 53.050 -0.104 0.000 0.905 84 N CB 0.067 38.514 38.487 -0.066 0.000 1.236 84 N HN 0.620 nan 8.380 nan 0.000 0.509 85 R N -0.477 119.945 120.500 -0.129 0.000 2.668 85 R HA 0.317 4.656 4.340 -0.001 0.000 0.272 85 R C -1.670 174.564 176.300 -0.110 0.000 1.019 85 R CA -0.788 55.283 56.100 -0.047 0.000 0.894 85 R CB 0.706 30.989 30.300 -0.030 0.000 1.228 85 R HN -0.075 nan 8.270 nan 0.000 0.460 86 Y N 1.991 122.241 120.300 -0.083 0.000 2.404 86 Y HA 0.262 4.811 4.550 -0.001 0.000 0.344 86 Y C 0.627 176.510 175.900 -0.029 0.000 0.995 86 Y CA -0.644 57.414 58.100 -0.071 0.000 1.201 86 Y CB 0.850 39.277 38.460 -0.054 0.000 1.151 86 Y HN 0.304 nan 8.280 nan 0.000 0.517 87 L N 4.045 125.335 121.223 0.113 0.000 2.453 87 L HA 0.142 4.481 4.340 -0.001 0.000 0.272 87 L C -0.237 176.704 176.870 0.119 0.000 1.182 87 L CA -0.382 54.531 54.840 0.122 0.000 0.858 87 L CB 0.324 42.480 42.059 0.162 0.000 1.120 87 L HN 0.328 nan 8.230 nan 0.000 0.474 88 V N 4.524 124.487 119.914 0.082 0.000 2.364 88 V HA 0.276 4.395 4.120 -0.001 0.000 0.272 88 V C 0.020 176.143 176.094 0.049 0.000 1.036 88 V CA -0.477 61.854 62.300 0.052 0.000 0.880 88 V CB 1.567 33.403 31.823 0.022 0.000 0.991 88 V HN 0.515 nan 8.190 nan 0.000 0.460 89 V N 6.337 126.273 119.914 0.036 0.000 2.487 89 V HA 0.790 4.909 4.120 -0.001 0.000 0.298 89 V C -0.917 175.142 176.094 -0.059 0.000 1.028 89 V CA -0.439 61.870 62.300 0.014 0.000 0.860 89 V CB 1.619 33.477 31.823 0.058 0.000 0.991 89 V HN 0.660 nan 8.190 nan 0.000 0.427 90 L N 4.690 125.874 121.223 -0.065 0.000 2.371 90 L HA 0.607 4.947 4.340 -0.001 0.000 0.262 90 L C -0.774 176.057 176.870 -0.065 0.000 1.006 90 L CA -0.923 53.871 54.840 -0.077 0.000 0.818 90 L CB 2.179 44.235 42.059 -0.004 0.000 1.354 90 L HN 0.630 nan 8.230 nan 0.000 0.415 91 Y N 0.122 120.460 120.300 0.065 0.000 2.480 91 Y HA 0.006 4.555 4.550 -0.001 0.000 0.338 91 Y C 0.261 176.239 175.900 0.130 0.000 1.220 91 Y CA 0.220 58.377 58.100 0.096 0.000 1.430 91 Y CB 0.340 38.840 38.460 0.067 0.000 1.311 91 Y HN 0.401 nan 8.280 nan 0.000 0.575 92 Y N 3.713 124.166 120.300 0.255 0.000 2.578 92 Y HA 0.025 4.575 4.550 -0.001 0.000 0.339 92 Y C -0.089 175.895 175.900 0.141 0.000 1.231 92 Y CA -0.055 58.154 58.100 0.183 0.000 1.461 92 Y CB 0.398 38.942 38.460 0.140 0.000 1.323 92 Y HN 0.648 nan 8.280 nan 0.000 0.590 93 N N 3.701 121.976 118.700 -0.709 0.000 2.542 93 N HA 0.238 4.977 4.740 -0.001 0.000 0.288 93 N C -0.144 174.928 175.510 -0.730 0.000 1.115 93 N CA 0.233 52.988 53.050 -0.491 0.000 0.924 93 N CB 1.620 40.004 38.487 -0.171 0.000 1.526 93 N HN 0.868 nan 8.380 nan 0.000 0.515 94 A N 3.637 126.212 122.820 -0.408 0.000 1.927 94 A HA -0.230 4.089 4.320 -0.001 0.000 0.220 94 A C 1.859 179.486 177.584 0.071 0.000 1.185 94 A CA 1.621 53.638 52.037 -0.034 0.000 0.639 94 A CB -0.495 18.650 19.000 0.242 0.000 0.820 94 A HN 0.807 nan 8.150 nan 0.000 0.451 95 N N -0.500 118.211 118.700 0.019 0.000 2.062 95 N HA -0.167 4.573 4.740 -0.001 0.000 0.191 95 N C 2.037 177.563 175.510 0.027 0.000 1.042 95 N CA 1.415 54.498 53.050 0.055 0.000 0.845 95 N CB -0.392 38.111 38.487 0.028 0.000 1.024 95 N HN 0.499 nan 8.380 nan 0.000 0.424 96 R N 0.690 121.160 120.500 -0.049 0.000 2.105 96 R HA -0.079 4.260 4.340 -0.001 0.000 0.239 96 R C 1.891 178.150 176.300 -0.069 0.000 1.135 96 R CA 1.398 57.467 56.100 -0.052 0.000 0.967 96 R CB -0.360 29.896 30.300 -0.072 0.000 0.861 96 R HN 0.262 nan 8.270 nan 0.000 0.442 97 A N -0.571 122.147 122.820 -0.170 0.000 2.067 97 A HA -0.075 4.244 4.320 -0.001 0.000 0.219 97 A C 1.066 178.433 177.584 -0.361 0.000 1.158 97 A CA 0.824 52.713 52.037 -0.247 0.000 0.661 97 A CB -0.119 18.619 19.000 -0.436 0.000 0.801 97 A HN 0.337 nan 8.150 nan 0.000 0.452 98 F N -0.699 119.256 119.950 0.009 0.000 2.855 98 F HA 0.216 4.743 4.527 -0.001 0.000 0.317 98 F C 1.696 177.506 175.800 0.017 0.000 1.169 98 F CA -0.326 57.688 58.000 0.023 0.000 1.299 98 F CB 0.368 39.382 39.000 0.022 0.000 0.962 98 F HN 0.186 nan 8.300 nan 0.000 0.506 99 Q N 0.369 120.244 119.800 0.124 0.000 2.049 99 Q HA -0.123 4.217 4.340 -0.001 0.000 0.198 99 Q C 1.746 177.795 176.000 0.082 0.000 0.971 99 Q CA 1.157 57.011 55.803 0.085 0.000 0.833 99 Q CB 0.035 28.799 28.738 0.043 0.000 0.896 99 Q HN 0.346 nan 8.270 nan 0.000 0.434 100 K N 0.056 120.503 120.400 0.078 0.000 2.574 100 K HA 0.016 4.336 4.320 -0.001 0.000 0.193 100 K C 0.366 177.018 176.600 0.086 0.000 1.035 100 K CA 0.011 56.339 56.287 0.069 0.000 0.982 100 K CB 0.010 32.542 32.500 0.054 0.000 0.795 100 K HN 0.200 nan 8.250 nan 0.000 0.491 101 M N 2.624 122.297 119.600 0.122 0.000 2.217 101 M HA -0.026 4.454 4.480 -0.001 0.000 0.354 101 M C -0.275 176.065 176.300 0.067 0.000 1.225 101 M CA -0.391 54.975 55.300 0.111 0.000 1.137 101 M CB 0.613 33.302 32.600 0.147 0.000 1.576 101 M HN 0.101 nan 8.290 nan 0.000 0.461 102 D N 3.182 123.610 120.400 0.046 0.000 2.488 102 D HA -0.084 4.555 4.640 -0.001 0.000 0.238 102 D C 1.004 177.319 176.300 0.024 0.000 1.138 102 D CA 0.495 54.514 54.000 0.030 0.000 0.873 102 D CB 0.423 41.236 40.800 0.022 0.000 1.183 102 D HN 0.865 nan 8.370 nan 0.000 0.458 103 T N 0.428 114.994 114.554 0.021 0.000 2.718 103 T HA -0.342 4.007 4.350 -0.001 0.000 0.266 103 T C 1.473 176.177 174.700 0.008 0.000 1.033 103 T CA 1.586 63.696 62.100 0.016 0.000 1.151 103 T CB -0.176 68.699 68.868 0.013 0.000 0.853 103 T HN 0.496 nan 8.240 nan 0.000 0.466 104 K N 1.329 121.731 120.400 0.003 0.000 2.021 104 K HA 0.052 4.371 4.320 -0.001 0.000 0.205 104 K C 2.371 178.963 176.600 -0.014 0.000 1.047 104 K CA 1.133 57.417 56.287 -0.005 0.000 0.943 104 K CB -0.294 32.204 32.500 -0.004 0.000 0.725 104 K HN 0.372 nan 8.250 nan 0.000 0.439 105 K N 1.033 121.426 120.400 -0.012 0.000 2.362 105 K HA -0.098 4.221 4.320 -0.001 0.000 0.200 105 K C 2.113 178.681 176.600 -0.052 0.000 1.046 105 K CA 0.781 57.052 56.287 -0.026 0.000 0.952 105 K CB 0.059 32.551 32.500 -0.014 0.000 0.753 105 K HN 0.123 nan 8.250 nan 0.000 0.466 106 K N 1.142 121.521 120.400 -0.035 0.000 2.020 106 K HA -0.212 4.107 4.320 -0.001 0.000 0.212 106 K C 1.693 178.239 176.600 -0.089 0.000 1.050 106 K CA 1.656 57.912 56.287 -0.052 0.000 0.929 106 K CB 0.123 32.626 32.500 0.004 0.000 0.714 106 K HN 0.068 nan 8.250 nan 0.000 0.443 107 E N 0.892 121.060 120.200 -0.054 0.000 2.086 107 E HA -0.243 4.106 4.350 -0.001 0.000 0.200 107 E C 1.932 178.487 176.600 -0.074 0.000 1.012 107 E CA 1.639 58.008 56.400 -0.051 0.000 0.812 107 E CB -0.345 29.336 29.700 -0.033 0.000 0.743 107 E HN 0.412 nan 8.360 nan 0.000 0.453 108 E N 0.900 121.051 120.200 -0.081 0.000 2.033 108 E HA -0.236 4.113 4.350 -0.001 0.000 0.199 108 E C 2.153 178.678 176.600 -0.125 0.000 1.011 108 E CA 1.749 58.096 56.400 -0.088 0.000 0.815 108 E CB -0.275 29.378 29.700 -0.079 0.000 0.755 108 E HN 0.145 nan 8.360 nan 0.000 0.451 109 Q N 0.334 120.014 119.800 -0.200 0.000 2.050 109 Q HA -0.087 4.252 4.340 -0.001 0.000 0.202 109 Q C 2.066 177.919 176.000 -0.246 0.000 0.980 109 Q CA 1.285 56.905 55.803 -0.305 0.000 0.840 109 Q CB -0.233 28.122 28.738 -0.639 0.000 0.898 109 Q HN 0.282 nan 8.270 nan 0.000 0.424 110 L N -0.052 121.046 121.223 -0.208 0.000 2.042 110 L HA -0.231 4.109 4.340 -0.001 0.000 0.210 110 L C 2.438 179.280 176.870 -0.047 0.000 1.076 110 L CA 1.672 56.459 54.840 -0.089 0.000 0.749 110 L CB -0.304 41.727 42.059 -0.046 0.000 0.893 110 L HN 0.159 nan 8.230 nan 0.000 0.432 111 K N -0.374 119.991 120.400 -0.059 0.000 2.167 111 K HA -0.134 4.186 4.320 -0.001 0.000 0.203 111 K C 1.989 178.555 176.600 -0.056 0.000 1.052 111 K CA 0.597 56.856 56.287 -0.045 0.000 0.956 111 K CB -0.013 32.461 32.500 -0.044 0.000 0.735 111 K HN 0.073 nan 8.250 nan 0.000 0.451 112 L N 1.129 122.307 121.223 -0.075 0.000 2.012 112 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 112 L C 1.659 178.481 176.870 -0.080 0.000 1.073 112 L CA 1.730 56.518 54.840 -0.087 0.000 0.748 112 L CB -0.362 41.644 42.059 -0.089 0.000 0.891 112 L HN 0.150 nan 8.230 nan 0.000 0.431 113 L N -0.422 120.789 121.223 -0.019 0.000 2.027 113 L HA -0.208 4.131 4.340 -0.001 0.000 0.206 113 L C 2.709 179.612 176.870 0.054 0.000 1.074 113 L CA 1.810 56.696 54.840 0.077 0.000 0.745 113 L CB -0.556 41.584 42.059 0.135 0.000 0.898 113 L HN 0.295 nan 8.230 nan 0.000 0.433 114 K N -0.109 120.307 120.400 0.027 0.000 2.209 114 K HA -0.189 4.131 4.320 -0.001 0.000 0.204 114 K C 1.865 178.458 176.600 -0.011 0.000 1.048 114 K CA 1.276 57.576 56.287 0.022 0.000 0.940 114 K CB 0.178 32.688 32.500 0.015 0.000 0.729 114 K HN 0.323 nan 8.250 nan 0.000 0.451 115 E N -0.375 119.795 120.200 -0.050 0.000 2.057 115 E HA -0.044 4.306 4.350 -0.001 0.000 0.190 115 E C 1.831 178.350 176.600 -0.136 0.000 0.969 115 E CA 0.661 57.014 56.400 -0.078 0.000 0.812 115 E CB 0.230 29.882 29.700 -0.081 0.000 0.777 115 E HN 0.118 nan 8.360 nan 0.000 0.455 116 K N -0.048 120.200 120.400 -0.253 0.000 2.001 116 K HA -0.104 4.216 4.320 -0.001 0.000 0.208 116 K C 1.165 177.488 176.600 -0.462 0.000 1.048 116 K CA 1.238 57.226 56.287 -0.498 0.000 0.932 116 K CB 0.066 32.024 32.500 -0.902 0.000 0.715 116 K HN 0.166 nan 8.250 nan 0.000 0.437 117 Y N -0.865 119.433 120.300 -0.003 0.000 2.531 117 Y HA 0.251 4.801 4.550 -0.000 0.000 0.249 117 Y C 1.236 177.137 175.900 0.002 0.000 1.168 117 Y CA -0.080 58.019 58.100 -0.002 0.000 1.226 117 Y CB 0.631 39.089 38.460 -0.003 0.000 1.177 117 Y HN 0.258 nan 8.280 nan 0.000 0.527 118 G N 1.387 110.244 108.800 0.094 0.000 2.216 118 G HA2 -0.386 3.574 3.960 -0.001 0.000 0.269 118 G HA3 -0.386 3.574 3.960 -0.001 0.000 0.269 118 G C 0.399 175.343 174.900 0.074 0.000 0.981 118 G CA 0.685 45.822 45.100 0.063 0.000 0.658 118 G HN 0.471 nan 8.290 nan 0.000 0.539 119 I N -1.187 119.448 120.570 0.109 0.000 2.696 119 I HA 0.357 4.527 4.170 -0.001 0.000 0.284 119 I C 0.555 176.732 176.117 0.099 0.000 1.129 119 I CA -1.069 60.293 61.300 0.103 0.000 1.410 119 I CB 0.479 38.553 38.000 0.124 0.000 1.399 119 I HN 0.134 nan 8.210 nan 0.000 0.579 120 N N 2.910 121.664 118.700 0.089 0.000 2.492 120 N HA -0.041 4.699 4.740 -0.001 0.000 0.262 120 N C 0.506 176.066 175.510 0.083 0.000 1.202 120 N CA 0.326 53.418 53.050 0.070 0.000 0.926 120 N CB 0.937 39.454 38.487 0.051 0.000 1.078 120 N HN 0.891 nan 8.380 nan 0.000 0.454 121 T N 1.605 116.195 114.554 0.059 0.000 3.022 121 T HA 0.041 4.391 4.350 -0.001 0.000 0.250 121 T C -0.449 174.275 174.700 0.040 0.000 1.060 121 T CA -0.025 62.110 62.100 0.057 0.000 1.013 121 T CB -0.054 68.838 68.868 0.040 0.000 0.982 121 T HN 0.581 nan 8.240 nan 0.000 0.508 122 D N 3.248 123.666 120.400 0.030 0.000 2.443 122 D HA 0.188 4.827 4.640 -0.001 0.000 0.239 122 D C -2.368 173.942 176.300 0.016 0.000 1.136 122 D CA -0.766 53.246 54.000 0.020 0.000 0.879 122 D CB 0.619 41.428 40.800 0.015 0.000 1.195 122 D HN 0.219 nan 8.370 nan 0.000 0.443 123 P HA 0.059 nan 4.420 nan 0.000 0.268 123 P C -2.378 174.925 177.300 0.006 0.000 1.208 123 P CA -0.949 62.157 63.100 0.009 0.000 0.777 123 P CB -0.121 31.585 31.700 0.011 0.000 0.875 124 P HA 0.018 nan 4.420 nan 0.000 0.258 124 P C -1.568 175.738 177.300 0.010 0.000 1.563 124 P CA 0.219 63.322 63.100 0.005 0.000 1.241 124 P CB 0.390 32.091 31.700 0.001 0.000 1.811 125 K N 0.000 120.406 120.400 0.010 0.000 2.780 125 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 125 K CA 0.000 56.293 56.287 0.010 0.000 0.838 125 K CB 0.000 32.505 32.500 0.008 0.000 1.064 125 K HN 0.000 nan 8.250 nan 0.000 0.543