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 2f9d_1_A DATA FIRST_RESID 12 DATA SEQUENCE RLPPEVNRIL YIRNLPYKIT 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 0.000 176.351 176.300 0.085 0.000 0.893 12 R CA 0.000 56.181 56.100 0.135 0.000 0.921 12 R CB 0.000 30.350 30.300 0.083 0.000 0.687 13 L N 1.034 122.272 121.223 0.026 0.000 2.434 13 L HA 0.766 5.106 4.340 -0.000 0.000 0.260 13 L C -2.493 174.335 176.870 -0.071 0.000 0.983 13 L CA -2.065 52.755 54.840 -0.035 0.000 0.820 13 L CB 0.322 42.323 42.059 -0.097 0.000 1.361 13 L HN 0.233 nan 8.230 nan 0.000 0.410 14 P HA 0.171 nan 4.420 nan 0.000 0.266 14 P C -1.984 175.244 177.300 -0.120 0.000 1.193 14 P CA -0.707 62.346 63.100 -0.077 0.000 0.770 14 P CB 0.046 31.707 31.700 -0.065 0.000 0.836 15 P HA -0.163 nan 4.420 nan 0.000 0.222 15 P C 1.016 178.245 177.300 -0.119 0.000 1.147 15 P CA 1.223 64.269 63.100 -0.089 0.000 0.790 15 P CB 0.109 31.780 31.700 -0.048 0.000 0.780 16 E N 0.773 120.891 120.200 -0.137 0.000 2.285 16 E HA -0.039 4.311 4.350 -0.000 0.000 0.194 16 E C 0.981 177.327 176.600 -0.424 0.000 0.997 16 E CA 0.200 56.509 56.400 -0.151 0.000 0.845 16 E CB -1.083 28.591 29.700 -0.043 0.000 0.782 16 E HN 0.134 nan 8.360 nan 0.000 0.491 17 V N 1.392 120.906 119.914 -0.667 0.000 2.872 17 V HA 0.234 4.354 4.120 -0.000 0.000 0.307 17 V C -0.265 175.460 176.094 -0.615 0.000 1.072 17 V CA -0.021 61.545 62.300 -1.223 0.000 1.148 17 V CB 0.609 31.872 31.823 -0.933 0.000 0.954 17 V HN 0.400 nan 8.190 nan 0.000 0.490 18 N N 3.300 121.723 118.700 -0.463 0.000 2.815 18 N HA 0.330 5.070 4.740 -0.000 0.000 0.253 18 N C 0.147 175.704 175.510 0.079 0.000 1.202 18 N CA -0.688 52.309 53.050 -0.088 0.000 0.925 18 N CB 2.004 40.528 38.487 0.062 0.000 1.622 18 N HN 0.658 nan 8.380 nan 0.000 0.497 19 R N 0.678 121.210 120.500 0.053 0.000 2.237 19 R HA 0.253 4.593 4.340 -0.000 0.000 0.219 19 R C 0.261 176.686 176.300 0.208 0.000 1.080 19 R CA 0.955 57.135 56.100 0.132 0.000 0.995 19 R CB -0.066 30.287 30.300 0.088 0.000 0.875 19 R HN 0.475 nan 8.270 nan 0.000 0.462 20 I N 1.412 122.078 120.570 0.159 0.000 2.321 20 I HA 0.157 4.327 4.170 -0.000 0.000 0.291 20 I C -0.849 175.461 176.117 0.322 0.000 0.998 20 I CA -0.872 60.525 61.300 0.162 0.000 1.227 20 I CB 1.260 39.218 38.000 -0.070 0.000 1.368 20 I HN -0.144 nan 8.210 nan 0.000 0.466 21 L N 7.470 128.857 121.223 0.274 0.000 2.307 21 L HA 0.372 4.712 4.340 -0.000 0.000 0.284 21 L C -0.583 176.425 176.870 0.231 0.000 1.023 21 L CA -0.584 54.392 54.840 0.227 0.000 0.810 21 L CB 1.049 43.193 42.059 0.141 0.000 1.231 21 L HN 0.336 nan 8.230 nan 0.000 0.423 22 Y N 4.639 124.976 120.300 0.061 0.000 2.320 22 Y HA 0.626 5.175 4.550 -0.000 0.000 0.334 22 Y C -0.580 175.226 175.900 -0.156 0.000 1.055 22 Y CA -0.983 57.033 58.100 -0.140 0.000 1.143 22 Y CB 0.823 39.228 38.460 -0.092 0.000 1.193 22 Y HN 0.329 nan 8.280 nan 0.000 0.477 23 I N 7.104 127.274 120.570 -0.666 0.000 2.465 23 I HA 0.519 4.689 4.170 -0.000 0.000 0.291 23 I C -0.265 175.461 176.117 -0.651 0.000 1.014 23 I CA -0.859 60.154 61.300 -0.478 0.000 1.093 23 I CB 1.770 39.617 38.000 -0.255 0.000 1.267 23 I HN 0.679 nan 8.210 nan 0.000 0.431 24 R N 2.990 123.233 120.500 -0.429 0.000 2.912 24 R HA 0.409 4.749 4.340 -0.000 0.000 0.262 24 R C 0.070 176.292 176.300 -0.131 0.000 1.057 24 R CA -0.868 55.041 56.100 -0.319 0.000 0.981 24 R CB 1.049 31.181 30.300 -0.280 0.000 1.201 24 R HN 0.639 nan 8.270 nan 0.000 0.484 25 N N 0.655 119.307 118.700 -0.079 0.000 2.754 25 N HA -0.182 4.558 4.740 -0.000 0.000 0.248 25 N C -1.579 173.910 175.510 -0.035 0.000 1.093 25 N CA 0.329 53.353 53.050 -0.043 0.000 0.699 25 N CB -0.693 37.785 38.487 -0.016 0.000 1.016 25 N HN 0.314 nan 8.380 nan 0.000 0.552 26 L N 0.961 122.168 121.223 -0.025 0.000 2.292 26 L HA 0.581 4.920 4.340 -0.000 0.000 0.284 26 L C -1.766 175.100 176.870 -0.007 0.000 1.065 26 L CA -1.641 53.205 54.840 0.010 0.000 0.806 26 L CB 0.578 42.652 42.059 0.026 0.000 1.175 26 L HN 0.019 nan 8.230 nan 0.000 0.431 27 P HA 0.001 nan 4.420 nan 0.000 0.266 27 P C 0.087 177.424 177.300 0.062 0.000 1.195 27 P CA 0.337 63.399 63.100 -0.064 0.000 0.768 27 P CB 0.181 31.860 31.700 -0.035 0.000 0.838 28 Y N 1.026 121.327 120.300 0.001 0.000 2.242 28 Y HA -0.146 4.404 4.550 -0.000 0.000 0.291 28 Y C 2.039 177.945 175.900 0.009 0.000 1.137 28 Y CA 0.549 58.651 58.100 0.003 0.000 1.181 28 Y CB -0.191 38.270 38.460 0.002 0.000 0.989 28 Y HN 0.326 nan 8.280 nan 0.000 0.527 29 K N 0.742 121.237 120.400 0.157 0.000 2.525 29 K HA 0.013 4.332 4.320 -0.000 0.000 0.192 29 K C 0.492 177.137 176.600 0.076 0.000 1.029 29 K CA 0.026 56.371 56.287 0.097 0.000 1.029 29 K CB -0.063 32.474 32.500 0.062 0.000 0.814 29 K HN 0.268 nan 8.250 nan 0.000 0.503 30 I N 2.712 123.332 120.570 0.083 0.000 2.648 30 I HA -0.081 4.088 4.170 -0.000 0.000 0.284 30 I C 0.722 176.887 176.117 0.080 0.000 1.153 30 I CA 0.321 61.667 61.300 0.077 0.000 1.426 30 I CB 0.749 38.802 38.000 0.088 0.000 1.381 30 I HN 0.143 nan 8.210 nan 0.000 0.571 31 T N 3.581 118.182 114.554 0.079 0.000 2.902 31 T HA 0.440 4.790 4.350 -0.000 0.000 0.280 31 T C 1.085 175.850 174.700 0.108 0.000 0.992 31 T CA -0.186 61.961 62.100 0.080 0.000 1.015 31 T CB 1.745 70.653 68.868 0.066 0.000 1.044 31 T HN 0.676 nan 8.240 nan 0.000 0.520 32 A N 0.329 123.217 122.820 0.114 0.000 1.917 32 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 32 A C 2.263 179.998 177.584 0.250 0.000 1.182 32 A CA 2.068 54.214 52.037 0.181 0.000 0.633 32 A CB -1.198 17.890 19.000 0.148 0.000 0.819 32 A HN 1.043 nan 8.150 nan 0.000 0.448 33 E N -0.317 119.974 120.200 0.151 0.000 2.110 33 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 33 E C 1.895 178.593 176.600 0.163 0.000 0.988 33 E CA 1.346 57.828 56.400 0.137 0.000 0.804 33 E CB -0.122 29.617 29.700 0.066 0.000 0.745 33 E HN 0.765 nan 8.360 nan 0.000 0.458 34 E N -0.238 120.042 120.200 0.135 0.000 2.072 34 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 34 E C 2.170 178.862 176.600 0.154 0.000 0.985 34 E CA 0.994 57.467 56.400 0.121 0.000 0.801 34 E CB 0.005 29.764 29.700 0.098 0.000 0.750 34 E HN 0.296 nan 8.360 nan 0.000 0.452 35 M N -0.244 119.467 119.600 0.185 0.000 2.080 35 M HA -0.190 4.290 4.480 -0.000 0.000 0.260 35 M C 2.054 178.467 176.300 0.189 0.000 1.068 35 M CA 1.680 57.110 55.300 0.216 0.000 1.109 35 M CB -0.998 31.665 32.600 0.105 0.000 1.342 35 M HN 0.194 nan 8.290 nan 0.000 0.405 36 Y N 0.672 121.045 120.300 0.121 0.000 2.181 36 Y HA -0.260 4.289 4.550 -0.001 0.000 0.288 36 Y C 2.385 178.328 175.900 0.072 0.000 1.146 36 Y CA 1.696 59.849 58.100 0.088 0.000 1.164 36 Y CB -0.626 37.858 38.460 0.041 0.000 0.982 36 Y HN 0.288 nan 8.280 nan 0.000 0.515 37 D N 0.227 120.744 120.400 0.196 0.000 2.137 37 D HA -0.229 4.410 4.640 -0.000 0.000 0.189 37 D C 2.158 178.459 176.300 0.002 0.000 0.998 37 D CA 1.796 55.847 54.000 0.085 0.000 0.839 37 D CB -0.432 40.411 40.800 0.070 0.000 0.962 37 D HN 0.271 nan 8.370 nan 0.000 0.446 38 I N -0.639 119.904 120.570 -0.045 0.000 2.113 38 I HA -0.276 3.894 4.170 -0.000 0.000 0.238 38 I C 2.155 178.047 176.117 -0.375 0.000 1.070 38 I CA 0.962 62.080 61.300 -0.303 0.000 1.332 38 I CB -0.249 37.481 38.000 -0.449 0.000 1.044 38 I HN -0.021 nan 8.210 nan 0.000 0.402 39 F N 0.294 120.232 119.950 -0.019 0.000 2.367 39 F HA 0.034 4.561 4.527 -0.000 0.000 0.298 39 F C 2.420 178.322 175.800 0.170 0.000 1.094 39 F CA 0.983 59.031 58.000 0.081 0.000 1.409 39 F CB -0.920 38.032 39.000 -0.080 0.000 1.064 39 F HN -0.003 nan 8.300 nan 0.000 0.528 40 G N -0.340 108.573 108.800 0.188 0.000 2.744 40 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.211 40 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.211 40 G C 1.659 176.624 174.900 0.109 0.000 1.143 40 G CA 0.190 45.396 45.100 0.176 0.000 0.788 40 G HN 0.290 nan 8.290 nan 0.000 0.534 41 K N -0.249 120.130 120.400 -0.034 0.000 2.211 41 K HA -0.076 4.244 4.320 -0.000 0.000 0.203 41 K C 1.238 177.593 176.600 -0.409 0.000 1.050 41 K CA 0.787 56.891 56.287 -0.305 0.000 0.945 41 K CB -0.177 31.968 32.500 -0.593 0.000 0.732 41 K HN 0.433 nan 8.250 nan 0.000 0.451 42 Y N -0.268 120.098 120.300 0.109 0.000 2.482 42 Y HA 0.266 4.816 4.550 -0.001 0.000 0.270 42 Y C 0.964 176.945 175.900 0.134 0.000 1.152 42 Y CA 0.367 58.515 58.100 0.080 0.000 1.292 42 Y CB 1.149 39.614 38.460 0.009 0.000 1.070 42 Y HN 0.232 nan 8.280 nan 0.000 0.528 43 G N -0.821 108.165 108.800 0.310 0.000 2.351 43 G HA2 0.030 3.990 3.960 -0.000 0.000 0.353 43 G HA3 0.030 3.990 3.960 -0.000 0.000 0.353 43 G C -3.082 172.007 174.900 0.315 0.000 1.358 43 G CA -1.576 43.683 45.100 0.265 0.000 0.995 43 G HN -0.281 nan 8.290 nan 0.000 0.611 44 P HA 0.197 nan 4.420 nan 0.000 0.257 44 P C 0.130 177.524 177.300 0.156 0.000 1.162 44 P CA 0.079 63.281 63.100 0.170 0.000 0.762 44 P CB 0.241 32.023 31.700 0.137 0.000 0.753 45 I N 4.653 125.274 120.570 0.086 0.000 2.342 45 I HA 0.175 4.345 4.170 -0.000 0.000 0.291 45 I C 1.778 177.898 176.117 0.005 0.000 1.010 45 I CA -0.074 61.181 61.300 -0.075 0.000 1.308 45 I CB 1.150 39.080 38.000 -0.117 0.000 1.400 45 I HN 0.448 nan 8.210 nan 0.000 0.488 46 R N 4.360 124.826 120.500 -0.057 0.000 2.055 46 R HA -0.017 4.323 4.340 -0.000 0.000 0.228 46 R C 0.238 176.534 176.300 -0.006 0.000 1.143 46 R CA 1.103 57.196 56.100 -0.013 0.000 0.945 46 R CB 0.462 30.746 30.300 -0.026 0.000 0.841 46 R HN 0.814 nan 8.270 nan 0.000 0.429 47 Q N -0.953 118.808 119.800 -0.065 0.000 2.647 47 Q HA 0.427 4.766 4.340 -0.000 0.000 0.283 47 Q C -1.533 174.383 176.000 -0.141 0.000 0.943 47 Q CA -0.657 55.123 55.803 -0.037 0.000 0.813 47 Q CB 1.377 30.104 28.738 -0.018 0.000 1.477 47 Q HN 0.033 nan 8.270 nan 0.000 0.393 48 I N 0.814 121.315 120.570 -0.116 0.000 2.545 48 I HA 0.577 4.746 4.170 -0.000 0.000 0.292 48 I C -0.804 175.280 176.117 -0.055 0.000 1.040 48 I CA -0.851 60.342 61.300 -0.178 0.000 1.068 48 I CB 2.369 40.162 38.000 -0.345 0.000 1.251 48 I HN 0.515 nan 8.210 nan 0.000 0.424 49 R N 4.531 125.016 120.500 -0.024 0.000 2.513 49 R HA 0.704 5.043 4.340 -0.000 0.000 0.301 49 R C -1.453 174.869 176.300 0.036 0.000 0.968 49 R CA -0.743 55.380 56.100 0.038 0.000 0.872 49 R CB 2.612 32.969 30.300 0.096 0.000 1.177 49 R HN 0.297 nan 8.270 nan 0.000 0.444 50 V N 1.936 121.865 119.914 0.026 0.000 2.459 50 V HA 0.439 4.558 4.120 -0.000 0.000 0.295 50 V C 0.667 176.776 176.094 0.026 0.000 1.029 50 V CA -0.874 61.433 62.300 0.011 0.000 0.874 50 V CB 1.915 33.745 31.823 0.013 0.000 0.985 50 V HN 0.940 nan 8.190 nan 0.000 0.438 51 G N 2.554 111.365 108.800 0.018 0.000 2.340 51 G HA2 0.216 4.176 3.960 -0.000 0.000 0.245 51 G HA3 0.216 4.176 3.960 -0.000 0.000 0.245 51 G C 0.252 175.148 174.900 -0.006 0.000 1.294 51 G CA 0.058 45.170 45.100 0.020 0.000 0.896 51 G HN 1.080 nan 8.290 nan 0.000 0.522 52 N N -0.107 118.587 118.700 -0.010 0.000 2.466 52 N HA 0.193 4.933 4.740 -0.000 0.000 0.272 52 N C -0.029 175.456 175.510 -0.042 0.000 1.455 52 N CA -0.410 52.620 53.050 -0.033 0.000 0.875 52 N CB 1.129 39.607 38.487 -0.015 0.000 1.372 52 N HN 0.534 nan 8.380 nan 0.000 0.492 53 T N -4.112 110.415 114.554 -0.045 0.000 2.901 53 T HA 0.459 4.809 4.350 -0.000 0.000 0.293 53 T C -2.257 172.404 174.700 -0.064 0.000 1.084 53 T CA -1.769 60.305 62.100 -0.043 0.000 1.008 53 T CB 1.981 70.840 68.868 -0.015 0.000 1.170 53 T HN -0.331 nan 8.240 nan 0.000 0.509 54 P HA -0.112 nan 4.420 nan 0.000 0.216 54 P C 1.100 178.381 177.300 -0.031 0.000 1.154 54 P CA 1.308 64.374 63.100 -0.058 0.000 0.865 54 P CB 0.091 31.772 31.700 -0.032 0.000 0.789 55 E N -1.796 118.398 120.200 -0.011 0.000 2.371 55 E HA -0.041 4.309 4.350 -0.000 0.000 0.194 55 E C 1.335 177.947 176.600 0.020 0.000 1.012 55 E CA 1.356 57.763 56.400 0.010 0.000 0.860 55 E CB -0.236 29.474 29.700 0.016 0.000 0.811 55 E HN 0.417 nan 8.360 nan 0.000 0.502 56 T N -1.347 113.211 114.554 0.007 0.000 2.985 56 T HA 0.102 4.452 4.350 -0.000 0.000 0.254 56 T C 0.693 175.400 174.700 0.012 0.000 1.021 56 T CA -0.606 61.509 62.100 0.025 0.000 0.957 56 T CB -0.048 68.841 68.868 0.036 0.000 1.047 56 T HN -0.032 nan 8.240 nan 0.000 0.511 57 R N 1.461 121.938 120.500 -0.039 0.000 2.640 57 R HA 0.498 4.838 4.340 -0.000 0.000 0.270 57 R C 1.380 177.758 176.300 0.129 0.000 1.024 57 R CA 0.557 56.611 56.100 -0.076 0.000 1.085 57 R CB -0.601 29.449 30.300 -0.416 0.000 0.963 57 R HN 0.261 nan 8.270 nan 0.000 0.426 58 G N 0.190 109.136 108.800 0.244 0.000 2.157 58 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.248 58 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.248 58 G C 0.083 175.010 174.900 0.045 0.000 0.979 58 G CA 0.325 45.581 45.100 0.259 0.000 0.650 58 G HN 1.127 nan 8.290 nan 0.000 0.529 59 T N -2.885 111.661 114.554 -0.013 0.000 2.865 59 T HA 1.027 5.377 4.350 -0.000 0.000 0.294 59 T C -0.381 174.222 174.700 -0.161 0.000 1.119 59 T CA 0.214 62.219 62.100 -0.159 0.000 1.007 59 T CB 2.406 71.176 68.868 -0.163 0.000 1.225 59 T HN 2.066 nan 8.240 nan 0.000 0.515 60 A N 0.428 123.065 122.820 -0.305 0.000 2.601 60 A HA 0.682 5.002 4.320 -0.000 0.000 0.291 60 A C -2.333 175.022 177.584 -0.382 0.000 1.075 60 A CA -1.033 50.860 52.037 -0.241 0.000 0.671 60 A CB 0.880 19.760 19.000 -0.200 0.000 1.277 60 A HN 0.821 nan 8.150 nan 0.000 0.417 61 Y N -0.001 120.277 120.300 -0.037 0.000 2.328 61 Y HA 0.514 5.064 4.550 0.000 0.000 0.333 61 Y C 0.284 176.070 175.900 -0.189 0.000 0.958 61 Y CA -0.543 57.540 58.100 -0.028 0.000 1.167 61 Y CB 2.152 40.630 38.460 0.030 0.000 1.151 61 Y HN 0.748 nan 8.280 nan 0.000 0.470 62 V N 4.905 124.721 119.914 -0.163 0.000 2.398 62 V HA 0.761 4.880 4.120 -0.000 0.000 0.286 62 V C -1.195 174.781 176.094 -0.196 0.000 1.026 62 V CA -0.545 61.547 62.300 -0.346 0.000 0.868 62 V CB 1.175 32.518 31.823 -0.800 0.000 0.982 62 V HN 0.496 nan 8.190 nan 0.000 0.443 63 V N 7.696 127.458 119.914 -0.253 0.000 2.384 63 V HA 0.482 4.601 4.120 -0.000 0.000 0.287 63 V C -0.648 175.299 176.094 -0.246 0.000 1.020 63 V CA -0.557 61.659 62.300 -0.141 0.000 0.850 63 V CB 1.133 32.890 31.823 -0.109 0.000 0.987 63 V HN 0.890 nan 8.190 nan 0.000 0.436 64 Y N 2.008 122.314 120.300 0.009 0.000 2.335 64 Y HA 0.316 4.865 4.550 -0.001 0.000 0.323 64 Y C 1.620 177.539 175.900 0.032 0.000 1.224 64 Y CA -0.420 57.704 58.100 0.041 0.000 1.241 64 Y CB 1.160 39.664 38.460 0.074 0.000 1.235 64 Y HN 0.587 nan 8.280 nan 0.000 0.492 65 E N 0.583 120.901 120.200 0.196 0.000 2.150 65 E HA -0.161 4.188 4.350 -0.000 0.000 0.193 65 E C -0.130 176.555 176.600 0.141 0.000 0.985 65 E CA 1.200 57.680 56.400 0.133 0.000 0.814 65 E CB 0.144 29.915 29.700 0.118 0.000 0.752 65 E HN 0.598 nan 8.360 nan 0.000 0.466 66 D N -0.280 120.236 120.400 0.192 0.000 2.649 66 D HA 0.100 4.739 4.640 -0.000 0.000 0.249 66 D C 0.648 177.015 176.300 0.111 0.000 1.112 66 D CA -0.409 53.685 54.000 0.157 0.000 0.850 66 D CB 2.034 42.948 40.800 0.189 0.000 1.399 66 D HN -0.099 nan 8.370 nan 0.000 0.503 67 I N 2.965 123.540 120.570 0.008 0.000 2.454 67 I HA -0.190 3.979 4.170 -0.000 0.000 0.254 67 I C 1.197 177.175 176.117 -0.232 0.000 1.156 67 I CA 0.931 62.140 61.300 -0.151 0.000 1.433 67 I CB 0.065 37.888 38.000 -0.294 0.000 1.082 67 I HN 0.354 nan 8.210 nan 0.000 0.432 68 F N 0.811 120.762 119.950 0.001 0.000 2.259 68 F HA -0.172 4.355 4.527 -0.001 0.000 0.298 68 F C 2.172 177.955 175.800 -0.028 0.000 1.088 68 F CA 0.952 58.950 58.000 -0.004 0.000 1.358 68 F CB -0.354 38.654 39.000 0.012 0.000 1.040 68 F HN 0.114 nan 8.300 nan 0.000 0.505 69 D N 0.402 120.875 120.400 0.122 0.000 2.097 69 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 69 D C 2.378 178.458 176.300 -0.366 0.000 0.984 69 D CA 1.437 55.414 54.000 -0.038 0.000 0.826 69 D CB -0.685 40.120 40.800 0.009 0.000 0.973 69 D HN 0.227 nan 8.370 nan 0.000 0.460 70 A N 1.099 123.660 122.820 -0.432 0.000 1.940 70 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 70 A C 2.089 179.584 177.584 -0.147 0.000 1.176 70 A CA 1.972 53.718 52.037 -0.484 0.000 0.631 70 A CB -0.537 18.418 19.000 -0.075 0.000 0.814 70 A HN 0.213 nan 8.150 nan 0.000 0.446 71 K N -0.403 119.981 120.400 -0.026 0.000 2.057 71 K HA -0.232 4.088 4.320 -0.000 0.000 0.207 71 K C 1.977 178.567 176.600 -0.017 0.000 1.049 71 K CA 1.757 58.094 56.287 0.085 0.000 0.931 71 K CB -0.265 32.265 32.500 0.051 0.000 0.714 71 K HN 0.420 nan 8.250 nan 0.000 0.440 72 N N 0.302 118.980 118.700 -0.037 0.000 2.069 72 N HA -0.154 4.586 4.740 -0.000 0.000 0.191 72 N C 1.542 176.881 175.510 -0.284 0.000 1.031 72 N CA 1.794 54.832 53.050 -0.019 0.000 0.852 72 N CB -0.314 38.245 38.487 0.120 0.000 1.018 72 N HN 0.354 nan 8.380 nan 0.000 0.423 73 A N -0.310 122.204 122.820 -0.509 0.000 1.877 73 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 73 A C 2.746 180.062 177.584 -0.447 0.000 1.186 73 A CA 1.598 53.153 52.037 -0.804 0.000 0.620 73 A CB -1.408 17.357 19.000 -0.392 0.000 0.822 73 A HN 0.572 nan 8.150 nan 0.000 0.443 74 C N -0.261 118.862 119.300 -0.295 0.000 2.429 74 C HA -0.121 4.338 4.460 -0.000 0.000 0.277 74 C C 2.283 177.113 174.990 -0.267 0.000 1.262 74 C CA 1.498 60.334 59.018 -0.303 0.000 1.733 74 C CB -1.355 26.068 27.740 -0.528 0.000 2.010 74 C HN 0.636 nan 8.230 nan 0.000 0.483 75 D N -0.910 119.339 120.400 -0.252 0.000 2.178 75 D HA -0.109 4.530 4.640 -0.000 0.000 0.201 75 D C 1.639 177.712 176.300 -0.379 0.000 0.980 75 D CA 1.586 55.405 54.000 -0.301 0.000 0.842 75 D CB -0.441 40.143 40.800 -0.360 0.000 0.948 75 D HN 0.704 nan 8.370 nan 0.000 0.472 76 H N -1.180 117.748 119.070 -0.237 0.000 2.639 76 H HA 0.292 4.848 4.556 -0.000 0.000 0.267 76 H C 1.761 177.011 175.328 -0.130 0.000 0.958 76 H CA 0.120 56.061 56.048 -0.179 0.000 1.221 76 H CB 0.585 30.210 29.762 -0.228 0.000 1.446 76 H HN -0.020 nan 8.280 nan 0.000 0.512 77 L N 0.638 121.794 121.223 -0.111 0.000 2.554 77 L HA 0.111 4.451 4.340 -0.000 0.000 0.225 77 L C 0.584 177.488 176.870 0.056 0.000 1.104 77 L CA -0.215 54.574 54.840 -0.085 0.000 0.866 77 L CB 0.263 42.163 42.059 -0.266 0.000 1.047 77 L HN 0.132 nan 8.230 nan 0.000 0.468 78 S N -0.250 115.460 115.700 0.017 0.000 2.549 78 S HA 0.414 4.884 4.470 -0.000 0.000 0.279 78 S C 1.245 175.903 174.600 0.096 0.000 1.321 78 S CA 0.072 58.297 58.200 0.043 0.000 1.054 78 S CB 1.263 64.453 63.200 -0.016 0.000 0.899 78 S HN 0.453 nan 8.310 nan 0.000 0.497 79 G N 1.373 110.250 108.800 0.128 0.000 2.184 79 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.264 79 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.264 79 G C -0.141 174.939 174.900 0.300 0.000 0.975 79 G CA 0.156 45.363 45.100 0.179 0.000 0.642 79 G HN 1.006 nan 8.290 nan 0.000 0.536 80 F N 2.515 122.522 119.950 0.095 0.000 2.541 80 F HA 0.332 4.859 4.527 -0.000 0.000 0.378 80 F C 0.758 176.544 175.800 -0.024 0.000 1.068 80 F CA -0.616 57.408 58.000 0.040 0.000 1.199 80 F CB 0.411 39.394 39.000 -0.027 0.000 1.091 80 F HN 0.157 nan 8.300 nan 0.000 0.555 81 N N 6.532 124.762 118.700 -0.783 0.000 2.399 81 N HA 0.170 4.910 4.740 -0.000 0.000 0.259 81 N C -1.461 173.500 175.510 -0.915 0.000 1.160 81 N CA -0.068 52.464 53.050 -0.864 0.000 0.946 81 N CB 0.777 38.835 38.487 -0.716 0.000 1.156 81 N HN 0.519 nan 8.380 nan 0.000 0.489 82 V N 5.179 124.786 119.914 -0.511 0.000 2.531 82 V HA 0.388 4.508 4.120 -0.000 0.000 0.301 82 V C 0.223 176.186 176.094 -0.220 0.000 1.034 82 V CA -0.260 61.876 62.300 -0.273 0.000 0.865 82 V CB 0.134 31.948 31.823 -0.016 0.000 0.995 82 V HN 1.067 nan 8.190 nan 0.000 0.424 83 C N 3.741 122.927 119.300 -0.190 0.000 0.168 83 C HA -0.229 4.231 4.460 -0.000 0.000 0.017 83 C C 2.049 176.899 174.990 -0.233 0.000 0.171 83 C CA 0.716 59.634 59.018 -0.167 0.000 0.499 83 C CB -1.386 26.283 27.740 -0.117 0.000 3.212 83 C HN 1.128 nan 8.230 nan 0.000 1.118 84 N N 1.987 120.579 118.700 -0.180 0.000 2.626 84 N HA -0.045 4.694 4.740 -0.000 0.000 0.193 84 N C 0.304 175.671 175.510 -0.238 0.000 1.213 84 N CA 0.922 53.864 53.050 -0.180 0.000 0.914 84 N CB -0.187 38.239 38.487 -0.101 0.000 0.994 84 N HN 0.524 nan 8.380 nan 0.000 0.447 85 R N -0.029 120.285 120.500 -0.310 0.000 2.787 85 R HA 0.262 4.602 4.340 -0.000 0.000 0.271 85 R C -1.045 174.974 176.300 -0.469 0.000 0.993 85 R CA -0.580 55.373 56.100 -0.246 0.000 0.993 85 R CB 0.780 30.998 30.300 -0.136 0.000 1.155 85 R HN 0.049 nan 8.270 nan 0.000 0.486 86 Y N 1.102 121.366 120.300 -0.060 0.000 2.345 86 Y HA 0.320 4.869 4.550 -0.000 0.000 0.331 86 Y C 0.473 176.368 175.900 -0.008 0.000 0.959 86 Y CA -0.647 57.427 58.100 -0.044 0.000 1.204 86 Y CB 1.190 39.624 38.460 -0.044 0.000 1.135 86 Y HN 0.237 nan 8.280 nan 0.000 0.477 87 L N 3.799 125.109 121.223 0.144 0.000 2.483 87 L HA 0.195 4.535 4.340 -0.000 0.000 0.276 87 L C -0.271 176.656 176.870 0.095 0.000 1.213 87 L CA -0.344 54.569 54.840 0.122 0.000 0.843 87 L CB 0.289 42.458 42.059 0.182 0.000 1.107 87 L HN 0.329 nan 8.230 nan 0.000 0.487 88 V N 3.996 123.927 119.914 0.028 0.000 2.357 88 V HA 0.355 4.475 4.120 -0.000 0.000 0.284 88 V C -0.179 175.887 176.094 -0.046 0.000 1.018 88 V CA -0.541 61.754 62.300 -0.008 0.000 0.841 88 V CB 1.863 33.666 31.823 -0.034 0.000 0.991 88 V HN 0.496 nan 8.190 nan 0.000 0.437 89 V N 7.580 127.476 119.914 -0.030 0.000 2.444 89 V HA 0.743 4.863 4.120 -0.000 0.000 0.294 89 V C -1.035 175.003 176.094 -0.094 0.000 1.022 89 V CA -0.244 62.027 62.300 -0.047 0.000 0.850 89 V CB 1.518 33.357 31.823 0.028 0.000 0.992 89 V HN 0.719 nan 8.190 nan 0.000 0.426 90 L N 5.924 127.109 121.223 -0.064 0.000 2.354 90 L HA 0.598 4.938 4.340 -0.000 0.000 0.264 90 L C -0.824 176.041 176.870 -0.009 0.000 1.008 90 L CA -0.911 53.902 54.840 -0.045 0.000 0.819 90 L CB 2.252 44.368 42.059 0.095 0.000 1.339 90 L HN 0.606 nan 8.230 nan 0.000 0.420 91 Y N 0.446 120.815 120.300 0.116 0.000 2.597 91 Y HA -0.035 4.515 4.550 -0.000 0.000 0.336 91 Y C 0.309 176.326 175.900 0.195 0.000 1.216 91 Y CA 0.099 58.285 58.100 0.143 0.000 1.463 91 Y CB 0.241 38.755 38.460 0.090 0.000 1.303 91 Y HN 0.412 nan 8.280 nan 0.000 0.576 92 Y N 4.360 124.842 120.300 0.303 0.000 2.757 92 Y HA -0.068 4.482 4.550 -0.000 0.000 0.344 92 Y C 0.037 176.022 175.900 0.142 0.000 1.263 92 Y CA 0.061 58.290 58.100 0.215 0.000 1.493 92 Y CB 0.377 38.941 38.460 0.173 0.000 1.342 92 Y HN 0.674 nan 8.280 nan 0.000 0.627 93 N N 3.811 122.118 118.700 -0.656 0.000 2.542 93 N HA 0.228 4.968 4.740 -0.000 0.000 0.288 93 N C -0.396 174.645 175.510 -0.781 0.000 1.115 93 N CA 0.273 53.045 53.050 -0.464 0.000 0.924 93 N CB 1.783 40.158 38.487 -0.187 0.000 1.526 93 N HN 0.869 nan 8.380 nan 0.000 0.515 94 A N 3.488 126.018 122.820 -0.484 0.000 1.933 94 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 94 A C 1.847 179.432 177.584 0.002 0.000 1.175 94 A CA 1.327 53.272 52.037 -0.154 0.000 0.628 94 A CB -0.431 18.681 19.000 0.188 0.000 0.814 94 A HN 0.816 nan 8.150 nan 0.000 0.444 95 N N -0.055 118.620 118.700 -0.041 0.000 2.058 95 N HA -0.187 4.553 4.740 -0.000 0.000 0.191 95 N C 2.040 177.531 175.510 -0.031 0.000 1.037 95 N CA 1.567 54.619 53.050 0.004 0.000 0.848 95 N CB -0.401 38.078 38.487 -0.012 0.000 1.021 95 N HN 0.542 nan 8.380 nan 0.000 0.422 96 R N 0.634 121.064 120.500 -0.117 0.000 2.083 96 R HA -0.104 4.236 4.340 -0.000 0.000 0.237 96 R C 2.097 178.265 176.300 -0.220 0.000 1.137 96 R CA 1.553 57.562 56.100 -0.152 0.000 0.951 96 R CB -0.489 29.700 30.300 -0.185 0.000 0.851 96 R HN 0.272 nan 8.270 nan 0.000 0.434 97 A N 0.108 122.725 122.820 -0.338 0.000 1.986 97 A HA -0.155 4.164 4.320 -0.000 0.000 0.220 97 A C 1.361 178.637 177.584 -0.513 0.000 1.171 97 A CA 1.277 53.039 52.037 -0.458 0.000 0.640 97 A CB -0.430 18.215 19.000 -0.591 0.000 0.811 97 A HN 0.391 nan 8.150 nan 0.000 0.451 98 F N -0.310 119.585 119.950 -0.091 0.000 2.730 98 F HA 0.212 4.739 4.527 -0.000 0.000 0.295 98 F C 1.813 177.592 175.800 -0.035 0.000 1.143 98 F CA -0.205 57.770 58.000 -0.042 0.000 1.367 98 F CB -0.029 38.954 39.000 -0.027 0.000 0.970 98 F HN 0.238 nan 8.300 nan 0.000 0.514 99 Q N 0.591 120.411 119.800 0.034 0.000 2.096 99 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 99 Q C 1.847 177.871 176.000 0.041 0.000 0.982 99 Q CA 1.546 57.365 55.803 0.026 0.000 0.850 99 Q CB -0.015 28.716 28.738 -0.013 0.000 0.901 99 Q HN 0.401 nan 8.270 nan 0.000 0.422 100 K N -0.316 120.105 120.400 0.035 0.000 2.504 100 K HA 0.009 4.328 4.320 -0.000 0.000 0.195 100 K C 0.223 176.856 176.600 0.055 0.000 1.036 100 K CA 0.196 56.505 56.287 0.038 0.000 0.984 100 K CB 0.086 32.601 32.500 0.026 0.000 0.788 100 K HN 0.237 nan 8.250 nan 0.000 0.488 101 M N 2.208 121.858 119.600 0.084 0.000 2.217 101 M HA 0.004 4.484 4.480 -0.000 0.000 0.354 101 M C -0.036 176.295 176.300 0.051 0.000 1.225 101 M CA -0.473 54.874 55.300 0.079 0.000 1.137 101 M CB 0.567 33.234 32.600 0.112 0.000 1.576 101 M HN 0.114 nan 8.290 nan 0.000 0.461 102 D N 0.738 121.161 120.400 0.037 0.000 2.419 102 D HA -0.083 4.557 4.640 -0.000 0.000 0.236 102 D C 1.136 177.448 176.300 0.021 0.000 1.165 102 D CA -0.001 54.014 54.000 0.025 0.000 0.882 102 D CB 0.591 41.403 40.800 0.019 0.000 1.201 102 D HN 0.720 nan 8.370 nan 0.000 0.443 103 T N 0.238 114.801 114.554 0.015 0.000 2.714 103 T HA -0.358 3.992 4.350 -0.000 0.000 0.268 103 T C 1.639 176.342 174.700 0.005 0.000 1.036 103 T CA 2.243 64.350 62.100 0.011 0.000 1.148 103 T CB -0.366 68.507 68.868 0.008 0.000 0.856 103 T HN 0.460 nan 8.240 nan 0.000 0.462 104 K N 0.759 121.161 120.400 0.003 0.000 1.984 104 K HA 0.068 4.387 4.320 -0.000 0.000 0.209 104 K C 2.381 178.976 176.600 -0.008 0.000 1.046 104 K CA 1.583 57.868 56.287 -0.003 0.000 0.934 104 K CB -0.258 32.241 32.500 -0.002 0.000 0.717 104 K HN 0.412 nan 8.250 nan 0.000 0.438 105 K N 0.495 120.894 120.400 -0.002 0.000 2.147 105 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 105 K C 2.152 178.738 176.600 -0.024 0.000 1.049 105 K CA 1.150 57.432 56.287 -0.009 0.000 0.936 105 K CB -0.108 32.398 32.500 0.010 0.000 0.722 105 K HN 0.122 nan 8.250 nan 0.000 0.446 106 K N 1.779 122.177 120.400 -0.003 0.000 2.057 106 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 106 K C 2.056 178.629 176.600 -0.045 0.000 1.049 106 K CA 1.381 57.664 56.287 -0.005 0.000 0.931 106 K CB 0.084 32.606 32.500 0.037 0.000 0.714 106 K HN 0.154 nan 8.250 nan 0.000 0.440 107 E N 0.570 120.751 120.200 -0.032 0.000 2.077 107 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 107 E C 1.636 178.201 176.600 -0.057 0.000 0.989 107 E CA 1.427 57.805 56.400 -0.037 0.000 0.800 107 E CB 0.135 29.821 29.700 -0.023 0.000 0.746 107 E HN 0.348 nan 8.360 nan 0.000 0.452 108 E N 0.152 120.315 120.200 -0.061 0.000 2.031 108 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 108 E C 2.107 178.641 176.600 -0.111 0.000 0.994 108 E CA 1.377 57.734 56.400 -0.071 0.000 0.800 108 E CB -0.113 29.553 29.700 -0.057 0.000 0.752 108 E HN 0.096 nan 8.360 nan 0.000 0.447 109 Q N 0.877 120.582 119.800 -0.159 0.000 2.112 109 Q HA -0.171 4.169 4.340 -0.000 0.000 0.206 109 Q C 1.937 177.758 176.000 -0.298 0.000 0.987 109 Q CA 1.536 57.167 55.803 -0.285 0.000 0.858 109 Q CB -0.250 28.208 28.738 -0.466 0.000 0.905 109 Q HN 0.301 nan 8.270 nan 0.000 0.420 110 L N 0.097 121.188 121.223 -0.221 0.000 2.056 110 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 110 L C 2.608 179.428 176.870 -0.084 0.000 1.078 110 L CA 1.455 56.210 54.840 -0.141 0.000 0.749 110 L CB -0.624 41.390 42.059 -0.075 0.000 0.901 110 L HN 0.223 nan 8.230 nan 0.000 0.433 111 K N 0.443 120.797 120.400 -0.077 0.000 2.103 111 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 111 K C 2.095 178.654 176.600 -0.069 0.000 1.048 111 K CA 1.527 57.779 56.287 -0.059 0.000 0.930 111 K CB -0.048 32.420 32.500 -0.054 0.000 0.716 111 K HN 0.131 nan 8.250 nan 0.000 0.444 112 L N 1.196 122.366 121.223 -0.088 0.000 2.056 112 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 112 L C 2.284 179.101 176.870 -0.090 0.000 1.078 112 L CA 1.285 56.067 54.840 -0.097 0.000 0.749 112 L CB -0.601 41.399 42.059 -0.099 0.000 0.901 112 L HN 0.151 nan 8.230 nan 0.000 0.433 113 L N -0.985 120.218 121.223 -0.032 0.000 2.201 113 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 113 L C 2.544 179.470 176.870 0.093 0.000 1.105 113 L CA 1.035 55.943 54.840 0.113 0.000 0.775 113 L CB -0.588 41.545 42.059 0.123 0.000 0.913 113 L HN 0.304 nan 8.230 nan 0.000 0.440 114 K N 0.659 121.069 120.400 0.017 0.000 2.044 114 K HA -0.161 4.159 4.320 -0.000 0.000 0.204 114 K C 1.961 178.546 176.600 -0.024 0.000 1.049 114 K CA 1.103 57.399 56.287 0.014 0.000 0.945 114 K CB 0.178 32.678 32.500 0.001 0.000 0.724 114 K HN 0.178 nan 8.250 nan 0.000 0.440 115 E N 0.743 120.906 120.200 -0.062 0.000 2.038 115 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 115 E C 1.999 178.516 176.600 -0.139 0.000 1.000 115 E CA 1.696 58.044 56.400 -0.087 0.000 0.803 115 E CB 0.137 29.779 29.700 -0.096 0.000 0.750 115 E HN 0.126 nan 8.360 nan 0.000 0.448 116 K N -1.229 119.020 120.400 -0.252 0.000 2.116 116 K HA -0.088 4.232 4.320 -0.000 0.000 0.203 116 K C 1.080 177.363 176.600 -0.529 0.000 1.052 116 K CA 1.070 57.066 56.287 -0.484 0.000 0.952 116 K CB 0.203 32.229 32.500 -0.791 0.000 0.729 116 K HN 0.181 nan 8.250 nan 0.000 0.446 117 Y N -1.551 118.740 120.300 -0.015 0.000 2.430 117 Y HA 0.286 4.836 4.550 -0.000 0.000 0.254 117 Y C 1.142 177.039 175.900 -0.006 0.000 1.088 117 Y CA 0.043 58.136 58.100 -0.011 0.000 1.267 117 Y CB 1.066 39.520 38.460 -0.010 0.000 1.204 117 Y HN 0.209 nan 8.280 nan 0.000 0.515 118 G N 1.605 110.470 108.800 0.108 0.000 2.153 118 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.252 118 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.252 118 G C 0.200 175.147 174.900 0.078 0.000 0.994 118 G CA 0.216 45.357 45.100 0.068 0.000 0.698 118 G HN 0.443 nan 8.290 nan 0.000 0.521 119 I N -0.827 119.812 120.570 0.114 0.000 2.648 119 I HA 0.332 4.502 4.170 -0.000 0.000 0.284 119 I C 0.673 176.838 176.117 0.081 0.000 1.153 119 I CA -0.950 60.414 61.300 0.106 0.000 1.426 119 I CB 0.545 38.635 38.000 0.150 0.000 1.381 119 I HN 0.248 nan 8.210 nan 0.000 0.571 120 N N 3.828 122.570 118.700 0.069 0.000 2.412 120 N HA -0.078 4.662 4.740 -0.000 0.000 0.254 120 N C 0.275 175.817 175.510 0.053 0.000 1.232 120 N CA 0.556 53.635 53.050 0.049 0.000 0.880 120 N CB 0.823 39.332 38.487 0.037 0.000 1.076 120 N HN 0.902 nan 8.380 nan 0.000 0.458 121 T N 1.782 116.355 114.554 0.033 0.000 3.043 121 T HA 0.078 4.428 4.350 -0.000 0.000 0.272 121 T C -0.572 174.136 174.700 0.013 0.000 0.990 121 T CA -0.307 61.809 62.100 0.027 0.000 0.897 121 T CB 0.081 68.960 68.868 0.017 0.000 1.111 121 T HN 0.564 nan 8.240 nan 0.000 0.529 122 D N 3.239 123.645 120.400 0.010 0.000 2.368 122 D HA 0.227 4.867 4.640 -0.000 0.000 0.240 122 D C -2.327 173.972 176.300 -0.001 0.000 1.169 122 D CA -1.420 52.583 54.000 0.004 0.000 0.906 122 D CB 0.583 41.386 40.800 0.004 0.000 1.187 122 D HN 0.198 nan 8.370 nan 0.000 0.435 123 P HA 0.180 nan 4.420 nan 0.000 0.272 123 P C -2.501 174.796 177.300 -0.005 0.000 1.240 123 P CA -0.986 62.110 63.100 -0.007 0.000 0.791 123 P CB -0.429 31.269 31.700 -0.002 0.000 0.978 124 P HA 0.047 nan 4.420 nan 0.000 0.265 124 P C -1.063 176.246 177.300 0.015 0.000 1.193 124 P CA 0.175 63.279 63.100 0.007 0.000 0.765 124 P CB 0.488 32.195 31.700 0.011 0.000 0.823 125 K N 0.000 120.413 120.400 0.021 0.000 2.780 125 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 125 K CA 0.000 56.298 56.287 0.019 0.000 0.838 125 K CB 0.000 32.511 32.500 0.018 0.000 1.064 125 K HN 0.000 nan 8.250 nan 0.000 0.543