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 3hkz_1_G DATA FIRST_RESID 5 DATA SEQUENCE VAQEIILScE INSIERGSLK NLSMVNMScN GFNVSFDIID SINIFSQKEK DATA SEQUENCE VKVIISKNRP SYSHDDFCGH GYIVTELKDS SLNNGNKYTT IISLYGLLVK DATA SEQUENCE IISNKESFLR TSQ 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.096 176.094 0.003 0.000 1.182 5 V CA 0.000 62.302 62.300 0.004 0.000 1.235 5 V CB 0.000 31.827 31.823 0.007 0.000 1.184 6 A N 3.668 126.486 122.820 -0.003 0.000 2.544 6 A HA 0.651 4.972 4.320 0.002 0.000 0.301 6 A C 0.269 177.847 177.584 -0.010 0.000 1.368 6 A CA 0.232 52.263 52.037 -0.009 0.000 1.045 6 A CB -0.031 18.957 19.000 -0.020 0.000 1.129 6 A HN 0.850 nan 8.150 nan 0.000 0.540 7 Q N 1.956 121.753 119.800 -0.005 0.000 2.290 7 Q HA 0.355 4.697 4.340 0.002 0.000 0.269 7 Q C -0.510 175.487 176.000 -0.005 0.000 1.016 7 Q CA -0.380 55.420 55.803 -0.005 0.000 0.754 7 Q CB 2.098 30.836 28.738 0.001 0.000 1.247 7 Q HN 0.827 nan 8.270 nan 0.000 0.451 8 E N 2.179 122.373 120.200 -0.011 0.000 2.397 8 E HA 0.363 4.714 4.350 0.002 0.000 0.254 8 E C -0.713 175.880 176.600 -0.011 0.000 1.231 8 E CA -0.144 56.249 56.400 -0.012 0.000 0.954 8 E CB 0.725 30.413 29.700 -0.019 0.000 1.024 8 E HN 0.494 nan 8.360 nan 0.000 0.481 9 I N 2.982 123.542 120.570 -0.016 0.000 2.576 9 I HA 0.207 4.379 4.170 0.002 0.000 0.279 9 I C -1.333 174.758 176.117 -0.043 0.000 1.114 9 I CA -0.260 61.023 61.300 -0.029 0.000 1.076 9 I CB 0.897 38.877 38.000 -0.033 0.000 1.212 9 I HN 0.299 nan 8.210 nan 0.000 0.472 10 I N 6.384 126.931 120.570 -0.039 0.000 2.377 10 I HA 0.503 4.674 4.170 0.002 0.000 0.293 10 I C -0.711 175.376 176.117 -0.052 0.000 0.987 10 I CA -0.527 60.750 61.300 -0.039 0.000 1.185 10 I CB 1.449 39.437 38.000 -0.021 0.000 1.341 10 I HN 0.235 nan 8.210 nan 0.000 0.455 11 L N 5.096 126.281 121.223 -0.064 0.000 2.386 11 L HA 0.595 4.936 4.340 0.002 0.000 0.271 11 L C -0.186 176.662 176.870 -0.037 0.000 0.993 11 L CA -0.159 54.639 54.840 -0.070 0.000 0.819 11 L CB 2.295 44.262 42.059 -0.153 0.000 1.294 11 L HN 0.702 nan 8.230 nan 0.000 0.414 12 S N 1.478 117.167 115.700 -0.018 0.000 2.474 12 S HA 0.750 5.221 4.470 0.002 0.000 0.321 12 S C -0.242 174.352 174.600 -0.009 0.000 1.080 12 S CA -0.702 57.492 58.200 -0.011 0.000 1.106 12 S CB 0.838 64.035 63.200 -0.005 0.000 0.984 12 S HN 0.603 nan 8.310 nan 0.000 0.464 13 c N 2.569 121.157 118.600 -0.020 0.000 2.768 13 c HA 0.773 5.344 4.570 0.002 0.000 0.411 13 c C -0.031 174.036 174.090 -0.038 0.000 1.793 13 c CA -0.856 55.458 56.329 -0.025 0.000 1.747 13 c CB 0.484 42.969 42.510 -0.041 0.000 2.128 13 c HN 0.943 nan 8.230 nan 0.000 0.472 14 E N -0.130 120.044 120.200 -0.044 0.000 2.275 14 E HA 0.478 4.829 4.350 0.002 0.000 0.270 14 E C -1.542 175.020 176.600 -0.064 0.000 0.882 14 E CA -0.351 56.017 56.400 -0.052 0.000 0.758 14 E CB 1.431 31.113 29.700 -0.030 0.000 1.195 14 E HN 0.353 nan 8.360 nan 0.000 0.419 15 I N 3.027 123.544 120.570 -0.088 0.000 2.598 15 I HA -0.029 4.142 4.170 0.002 0.000 0.284 15 I C 0.849 176.944 176.117 -0.036 0.000 1.140 15 I CA 0.662 61.913 61.300 -0.081 0.000 1.420 15 I CB 0.220 38.150 38.000 -0.117 0.000 1.387 15 I HN 0.540 nan 8.210 nan 0.000 0.553 16 N N 2.176 120.861 118.700 -0.024 0.000 2.513 16 N HA 0.103 4.845 4.740 0.002 0.000 0.196 16 N C -0.272 175.242 175.510 0.006 0.000 1.041 16 N CA 0.456 53.500 53.050 -0.009 0.000 0.916 16 N CB 0.255 38.734 38.487 -0.013 0.000 1.172 16 N HN 0.698 nan 8.380 nan 0.000 0.444 17 S N -0.688 115.020 115.700 0.013 0.000 2.671 17 S HA 0.629 5.100 4.470 0.002 0.000 0.299 17 S C -0.456 174.173 174.600 0.049 0.000 1.116 17 S CA -0.792 57.424 58.200 0.027 0.000 0.912 17 S CB 1.695 64.907 63.200 0.020 0.000 1.130 17 S HN 0.095 nan 8.310 nan 0.000 0.501 18 I N 0.486 121.086 120.570 0.051 0.000 2.913 18 I HA 0.188 4.359 4.170 0.002 0.000 0.334 18 I C -0.439 175.706 176.117 0.045 0.000 1.449 18 I CA -0.116 61.221 61.300 0.063 0.000 0.867 18 I CB 0.493 38.535 38.000 0.069 0.000 1.918 18 I HN 0.598 nan 8.210 nan 0.000 0.556 19 E N 3.488 123.712 120.200 0.040 0.000 2.220 19 E HA 0.154 4.505 4.350 0.002 0.000 0.272 19 E C -0.020 176.598 176.600 0.030 0.000 1.099 19 E CA -0.341 56.077 56.400 0.030 0.000 0.907 19 E CB 0.536 30.251 29.700 0.025 0.000 1.022 19 E HN 0.270 nan 8.360 nan 0.000 0.428 20 R N 2.528 123.042 120.500 0.023 0.000 2.638 20 R HA -0.056 4.285 4.340 0.002 0.000 0.351 20 R C 0.827 177.139 176.300 0.021 0.000 0.871 20 R CA 0.226 56.338 56.100 0.020 0.000 1.091 20 R CB -0.090 30.219 30.300 0.014 0.000 0.900 20 R HN 0.556 nan 8.270 nan 0.000 0.405 21 G N 0.925 109.740 108.800 0.025 0.000 2.481 21 G HA2 -0.082 3.880 3.960 0.002 0.000 0.251 21 G HA3 -0.082 3.880 3.960 0.002 0.000 0.251 21 G C 0.923 175.833 174.900 0.017 0.000 1.492 21 G CA 0.136 45.250 45.100 0.024 0.000 1.060 21 G HN 0.584 nan 8.290 nan 0.000 0.553 22 S N -1.620 114.089 115.700 0.015 0.000 2.524 22 S HA 0.293 4.764 4.470 0.002 0.000 0.216 22 S C 0.652 175.257 174.600 0.008 0.000 0.987 22 S CA -0.112 58.094 58.200 0.010 0.000 0.909 22 S CB -0.164 63.041 63.200 0.008 0.000 0.781 22 S HN 0.176 nan 8.310 nan 0.000 0.521 23 L N 1.400 122.629 121.223 0.010 0.000 2.331 23 L HA 0.490 4.831 4.340 0.002 0.000 0.268 23 L C 0.058 176.933 176.870 0.008 0.000 1.015 23 L CA -0.687 54.157 54.840 0.007 0.000 0.807 23 L CB 1.014 43.077 42.059 0.007 0.000 1.293 23 L HN -0.066 nan 8.230 nan 0.000 0.451 24 K N 2.514 122.917 120.400 0.005 0.000 2.349 24 K HA 0.171 4.492 4.320 0.002 0.000 0.288 24 K C -0.479 176.124 176.600 0.004 0.000 1.058 24 K CA -0.082 56.208 56.287 0.004 0.000 0.953 24 K CB 0.078 32.580 32.500 0.003 0.000 0.997 24 K HN 0.622 nan 8.250 nan 0.000 0.477 25 N N 1.238 119.940 118.700 0.003 0.000 2.783 25 N HA -0.202 4.539 4.740 0.002 0.000 0.247 25 N C -0.896 174.616 175.510 0.004 0.000 1.089 25 N CA 0.620 53.670 53.050 0.001 0.000 0.690 25 N CB -1.113 37.374 38.487 -0.001 0.000 0.991 25 N HN 0.437 nan 8.380 nan 0.000 0.552 26 L N -0.161 121.068 121.223 0.010 0.000 2.371 26 L HA 0.679 5.020 4.340 0.002 0.000 0.262 26 L C -0.772 176.113 176.870 0.025 0.000 1.006 26 L CA -0.286 54.565 54.840 0.019 0.000 0.818 26 L CB 2.367 44.440 42.059 0.023 0.000 1.354 26 L HN 0.140 nan 8.230 nan 0.000 0.415 27 S N 4.202 119.925 115.700 0.038 0.000 2.616 27 S HA 0.420 4.891 4.470 0.002 0.000 0.276 27 S C -0.432 174.218 174.600 0.083 0.000 1.159 27 S CA -0.741 57.488 58.200 0.048 0.000 1.000 27 S CB 1.534 64.756 63.200 0.037 0.000 1.117 27 S HN 0.557 nan 8.310 nan 0.000 0.464 28 M N 2.708 122.358 119.600 0.084 0.000 2.248 28 M HA 0.072 4.553 4.480 0.002 0.000 0.343 28 M C -0.425 175.949 176.300 0.123 0.000 1.243 28 M CA 0.553 55.917 55.300 0.107 0.000 1.025 28 M CB 0.017 32.657 32.600 0.067 0.000 1.759 28 M HN 0.469 nan 8.290 nan 0.000 0.452 29 V N 4.873 124.893 119.914 0.177 0.000 2.326 29 V HA 0.296 4.417 4.120 0.002 0.000 0.281 29 V C -0.001 176.094 176.094 0.002 0.000 1.015 29 V CA -1.100 61.304 62.300 0.173 0.000 0.823 29 V CB 1.158 33.236 31.823 0.425 0.000 1.009 29 V HN 0.717 nan 8.190 nan 0.000 0.436 30 N N 4.393 123.087 118.700 -0.011 0.000 2.515 30 N HA 0.812 5.553 4.740 0.002 0.000 0.279 30 N C -0.578 174.881 175.510 -0.084 0.000 1.164 30 N CA -0.226 52.788 53.050 -0.059 0.000 0.982 30 N CB 1.510 39.983 38.487 -0.022 0.000 1.170 30 N HN 0.615 nan 8.380 nan 0.000 0.474 31 M N -0.033 119.511 119.600 -0.094 0.000 2.346 31 M HA 0.136 4.618 4.480 0.002 0.000 0.287 31 M C -1.166 175.107 176.300 -0.044 0.000 1.100 31 M CA -0.644 54.608 55.300 -0.080 0.000 0.950 31 M CB 1.895 34.421 32.600 -0.123 0.000 1.815 31 M HN 0.477 nan 8.290 nan 0.000 0.497 32 S N 0.626 116.314 115.700 -0.019 0.000 2.442 32 S HA 0.636 5.108 4.470 0.002 0.000 0.297 32 S C -0.278 174.335 174.600 0.022 0.000 1.131 32 S CA -0.693 57.512 58.200 0.008 0.000 1.092 32 S CB 1.759 64.962 63.200 0.005 0.000 0.998 32 S HN 0.883 nan 8.310 nan 0.000 0.478 33 c N 2.759 121.399 118.600 0.066 0.000 3.102 33 c HA 0.446 5.017 4.570 0.002 0.000 0.102 33 c C 0.611 174.767 174.090 0.110 0.000 2.375 33 c CA -0.237 56.139 56.329 0.077 0.000 1.250 33 c CB -0.690 41.870 42.510 0.085 0.000 2.109 33 c HN 0.949 nan 8.230 nan 0.000 0.467 34 N N 0.532 119.364 118.700 0.220 0.000 2.920 34 N HA 0.338 5.080 4.740 0.002 0.000 0.310 34 N C 0.503 176.130 175.510 0.195 0.000 1.384 34 N CA 0.893 54.079 53.050 0.228 0.000 1.083 34 N CB 0.173 38.824 38.487 0.274 0.000 1.389 34 N HN 0.899 nan 8.380 nan 0.000 0.521 35 G N -0.532 108.309 108.800 0.069 0.000 2.179 35 G HA2 -0.297 3.664 3.960 0.002 0.000 0.260 35 G HA3 -0.297 3.664 3.960 0.002 0.000 0.260 35 G C -0.072 174.732 174.900 -0.160 0.000 0.977 35 G CA -0.171 44.887 45.100 -0.069 0.000 0.641 35 G HN 0.357 nan 8.290 nan 0.000 0.533 36 F N 0.579 120.525 119.950 -0.007 0.000 2.397 36 F HA 0.626 5.154 4.527 0.001 0.000 0.331 36 F C 0.503 176.290 175.800 -0.022 0.000 1.090 36 F CA -1.065 56.931 58.000 -0.008 0.000 1.065 36 F CB 1.430 40.426 39.000 -0.007 0.000 1.184 36 F HN -0.093 nan 8.300 nan 0.000 0.499 37 N N 1.615 120.420 118.700 0.175 0.000 2.437 37 N HA 0.430 5.171 4.740 0.002 0.000 0.259 37 N C -1.426 174.120 175.510 0.060 0.000 0.983 37 N CA -0.139 52.959 53.050 0.080 0.000 0.937 37 N CB 1.529 40.039 38.487 0.039 0.000 1.122 37 N HN 0.245 nan 8.380 nan 0.000 0.499 38 V N 2.239 122.137 119.914 -0.025 0.000 2.409 38 V HA 0.521 4.642 4.120 0.002 0.000 0.290 38 V C -0.461 175.456 176.094 -0.295 0.000 1.017 38 V CA -0.561 61.661 62.300 -0.129 0.000 0.841 38 V CB 1.045 32.781 31.823 -0.145 0.000 1.003 38 V HN 0.780 nan 8.190 nan 0.000 0.426 39 S N 5.250 120.774 115.700 -0.292 0.000 2.569 39 S HA 0.852 5.323 4.470 0.002 0.000 0.280 39 S C -0.981 173.475 174.600 -0.240 0.000 1.111 39 S CA -0.629 57.354 58.200 -0.362 0.000 0.887 39 S CB 1.915 65.046 63.200 -0.115 0.000 1.095 39 S HN 0.260 nan 8.310 nan 0.000 0.476 40 F N 0.697 120.792 119.950 0.241 0.000 2.525 40 F HA 0.621 5.149 4.527 0.002 0.000 0.346 40 F C 0.263 176.226 175.800 0.271 0.000 1.072 40 F CA -1.081 57.180 58.000 0.434 0.000 1.033 40 F CB 0.869 40.079 39.000 0.350 0.000 1.324 40 F HN 0.442 nan 8.300 nan 0.000 0.491 41 D N 0.854 121.569 120.400 0.524 0.000 2.252 41 D HA 0.579 5.220 4.640 0.002 0.000 0.245 41 D C -0.749 175.727 176.300 0.292 0.000 1.009 41 D CA -0.061 54.107 54.000 0.280 0.000 0.870 41 D CB 2.675 43.554 40.800 0.132 0.000 1.251 41 D HN 0.201 nan 8.370 nan 0.000 0.460 42 I N 1.640 122.299 120.570 0.149 0.000 2.743 42 I HA 0.204 4.375 4.170 0.002 0.000 0.292 42 I C -1.140 174.978 176.117 0.002 0.000 1.343 42 I CA -0.501 60.820 61.300 0.035 0.000 1.038 42 I CB 2.242 40.184 38.000 -0.098 0.000 1.311 42 I HN 0.203 nan 8.210 nan 0.000 0.426 43 I N 5.350 125.911 120.570 -0.016 0.000 2.499 43 I HA 0.228 4.399 4.170 0.002 0.000 0.296 43 I C 1.243 177.331 176.117 -0.048 0.000 0.992 43 I CA 0.039 61.330 61.300 -0.015 0.000 1.297 43 I CB 0.553 38.556 38.000 0.004 0.000 1.410 43 I HN 0.421 nan 8.210 nan 0.000 0.507 44 D N 1.608 121.988 120.400 -0.034 0.000 2.144 44 D HA -0.146 4.496 4.640 0.002 0.000 0.200 44 D C 2.070 178.339 176.300 -0.051 0.000 0.978 44 D CA 1.753 55.727 54.000 -0.045 0.000 0.833 44 D CB -0.032 40.752 40.800 -0.026 0.000 0.961 44 D HN 0.657 nan 8.370 nan 0.000 0.470 45 S N -0.050 115.629 115.700 -0.035 0.000 2.481 45 S HA -0.032 4.439 4.470 0.002 0.000 0.231 45 S C 1.875 176.452 174.600 -0.039 0.000 0.996 45 S CA 0.096 58.278 58.200 -0.030 0.000 0.942 45 S CB -0.159 63.032 63.200 -0.014 0.000 0.768 45 S HN 0.145 nan 8.310 nan 0.000 0.520 46 I N 1.992 122.532 120.570 -0.050 0.000 3.176 46 I HA 0.039 4.210 4.170 0.002 0.000 0.275 46 I C 0.028 176.067 176.117 -0.131 0.000 1.298 46 I CA 0.479 61.742 61.300 -0.061 0.000 1.445 46 I CB -2.109 35.861 38.000 -0.049 0.000 1.075 46 I HN 0.374 nan 8.210 nan 0.000 0.482 47 N N -0.667 117.946 118.700 -0.145 0.000 5.004 47 N HA -0.218 4.523 4.740 0.002 0.000 0.355 47 N C -0.218 175.070 175.510 -0.369 0.000 1.431 47 N CA 0.906 53.829 53.050 -0.212 0.000 2.808 47 N CB -0.144 38.226 38.487 -0.194 0.000 0.470 47 N HN 0.018 nan 8.380 nan 0.000 0.793 48 I N -0.947 119.382 120.570 -0.402 0.000 4.239 48 I HA 0.674 4.845 4.170 0.002 0.000 0.214 48 I C -0.298 175.265 176.117 -0.924 0.000 0.557 48 I CA 0.004 60.956 61.300 -0.580 0.000 2.955 48 I CB 0.221 38.113 38.000 -0.181 0.000 1.464 48 I HN 0.436 nan 8.210 nan 0.000 0.527 49 F N -1.210 118.714 119.950 -0.045 0.000 2.745 49 F HA 0.458 4.986 4.527 0.002 0.000 0.316 49 F C 0.111 175.905 175.800 -0.009 0.000 1.155 49 F CA -0.943 57.044 58.000 -0.022 0.000 0.937 49 F CB 1.282 40.275 39.000 -0.011 0.000 1.361 49 F HN -0.011 nan 8.300 nan 0.000 0.472 50 S N 0.640 116.476 115.700 0.227 0.000 2.568 50 S HA 0.030 4.501 4.470 0.002 0.000 0.282 50 S C 0.930 175.599 174.600 0.116 0.000 1.338 50 S CA -0.243 58.033 58.200 0.126 0.000 1.045 50 S CB 0.877 64.134 63.200 0.095 0.000 0.873 50 S HN 0.663 nan 8.310 nan 0.000 0.516 51 Q N 1.965 121.808 119.800 0.072 0.000 1.956 51 Q HA -0.102 4.239 4.340 0.002 0.000 0.208 51 Q C 0.391 176.413 176.000 0.036 0.000 0.998 51 Q CA 1.424 57.260 55.803 0.055 0.000 0.855 51 Q CB -0.090 28.670 28.738 0.037 0.000 0.928 51 Q HN 0.542 nan 8.270 nan 0.000 0.418 52 K N 1.109 121.522 120.400 0.022 0.000 2.334 52 K HA 0.210 4.532 4.320 0.002 0.000 0.265 52 K C -0.946 175.652 176.600 -0.004 0.000 1.039 52 K CA 0.022 56.311 56.287 0.003 0.000 0.920 52 K CB 0.989 33.490 32.500 0.002 0.000 1.160 52 K HN 0.069 nan 8.250 nan 0.000 0.451 53 E N 2.902 123.084 120.200 -0.030 0.000 2.440 53 E HA 0.430 4.781 4.350 0.002 0.000 0.263 53 E C -1.266 175.292 176.600 -0.070 0.000 0.938 53 E CA -0.849 55.526 56.400 -0.042 0.000 0.831 53 E CB 1.529 31.200 29.700 -0.048 0.000 1.456 53 E HN 0.294 nan 8.360 nan 0.000 0.427 54 K N 0.401 120.760 120.400 -0.067 0.000 2.426 54 K HA 0.660 4.981 4.320 0.002 0.000 0.251 54 K C -1.805 174.753 176.600 -0.069 0.000 0.941 54 K CA -0.936 55.315 56.287 -0.061 0.000 0.808 54 K CB 2.596 35.079 32.500 -0.028 0.000 1.265 54 K HN 0.236 nan 8.250 nan 0.000 0.432 55 V N 1.751 121.629 119.914 -0.061 0.000 2.950 55 V HA 0.271 4.392 4.120 0.002 0.000 0.295 55 V C -1.714 174.369 176.094 -0.019 0.000 1.297 55 V CA -0.812 61.456 62.300 -0.054 0.000 0.962 55 V CB 2.180 33.929 31.823 -0.123 0.000 1.081 55 V HN 0.683 nan 8.190 nan 0.000 0.432 56 K N 3.307 123.709 120.400 0.003 0.000 2.118 56 K HA 0.725 5.046 4.320 0.002 0.000 0.267 56 K C -0.935 175.681 176.600 0.027 0.000 0.991 56 K CA -0.549 55.743 56.287 0.008 0.000 0.916 56 K CB 1.933 34.439 32.500 0.010 0.000 1.041 56 K HN 0.510 nan 8.250 nan 0.000 0.455 57 V N 4.015 123.940 119.914 0.018 0.000 2.271 57 V HA 0.171 4.292 4.120 0.002 0.000 0.259 57 V C 0.346 176.443 176.094 0.005 0.000 1.030 57 V CA -0.617 61.707 62.300 0.040 0.000 0.957 57 V CB 0.412 32.264 31.823 0.047 0.000 1.186 57 V HN 0.713 nan 8.190 nan 0.000 0.471 58 I N 3.725 124.297 120.570 0.003 0.000 2.741 58 I HA 0.395 4.566 4.170 0.002 0.000 0.288 58 I C 0.229 176.343 176.117 -0.006 0.000 1.192 58 I CA 0.825 62.120 61.300 -0.008 0.000 1.426 58 I CB -0.259 37.736 38.000 -0.008 0.000 1.367 58 I HN 0.576 nan 8.210 nan 0.000 0.563 59 I N 5.939 126.506 120.570 -0.005 0.000 2.623 59 I HA 0.372 4.543 4.170 0.002 0.000 0.275 59 I C 0.048 176.186 176.117 0.035 0.000 1.108 59 I CA -0.169 61.137 61.300 0.010 0.000 1.120 59 I CB 0.863 38.853 38.000 -0.017 0.000 1.249 59 I HN 0.771 nan 8.210 nan 0.000 0.500 60 S N 4.072 119.826 115.700 0.089 0.000 2.632 60 S HA 0.484 4.955 4.470 0.002 0.000 0.289 60 S C 0.138 174.891 174.600 0.255 0.000 1.115 60 S CA -0.654 57.604 58.200 0.097 0.000 0.889 60 S CB 2.065 65.271 63.200 0.011 0.000 1.116 60 S HN 0.551 nan 8.310 nan 0.000 0.486 61 K N 1.809 122.316 120.400 0.179 0.000 2.577 61 K HA 0.302 4.623 4.320 0.002 0.000 0.210 61 K C 0.018 176.721 176.600 0.171 0.000 1.048 61 K CA 0.025 56.471 56.287 0.266 0.000 1.188 61 K CB -0.202 32.372 32.500 0.122 0.000 0.910 61 K HN 0.521 nan 8.250 nan 0.000 0.483 62 N N 0.451 119.084 118.700 -0.112 0.000 2.167 62 N HA 0.055 4.796 4.740 0.002 0.000 0.234 62 N C -0.774 174.392 175.510 -0.573 0.000 1.312 62 N CA -0.230 52.656 53.050 -0.275 0.000 0.861 62 N CB 0.689 39.093 38.487 -0.139 0.000 1.217 62 N HN 0.032 nan 8.380 nan 0.000 0.504 63 R N 1.205 120.912 120.500 -1.321 0.000 3.209 63 R HA -0.084 4.257 4.340 0.002 0.000 0.252 63 R C -2.658 173.380 176.300 -0.436 0.000 0.958 63 R CA -0.209 55.218 56.100 -1.122 0.000 0.651 63 R CB -1.084 28.762 30.300 -0.758 0.000 1.142 63 R HN 0.058 nan 8.270 nan 0.000 0.441 64 P HA -0.024 nan 4.420 nan 0.000 0.254 64 P C -0.200 177.087 177.300 -0.023 0.000 1.186 64 P CA 0.540 63.568 63.100 -0.121 0.000 0.868 64 P CB 0.657 32.314 31.700 -0.072 0.000 0.856 65 S N 3.864 119.527 115.700 -0.061 0.000 2.711 65 S HA 0.076 4.547 4.470 0.002 0.000 0.320 65 S C 0.114 174.731 174.600 0.029 0.000 1.240 65 S CA 0.175 58.330 58.200 -0.076 0.000 1.034 65 S CB -0.705 62.434 63.200 -0.102 0.000 0.741 65 S HN 0.594 nan 8.310 nan 0.000 0.496 66 Y N -1.537 118.730 120.300 -0.055 0.000 2.705 66 Y HA 0.803 5.354 4.550 0.002 0.000 0.332 66 Y C -0.885 175.001 175.900 -0.023 0.000 1.221 66 Y CA -1.206 56.875 58.100 -0.032 0.000 1.059 66 Y CB 0.852 39.290 38.460 -0.037 0.000 1.298 66 Y HN 0.612 nan 8.280 nan 0.000 0.459 67 S N -0.418 115.425 115.700 0.238 0.000 2.556 67 S HA 0.263 4.734 4.470 0.002 0.000 0.271 67 S C -0.343 174.443 174.600 0.310 0.000 1.135 67 S CA -0.534 57.767 58.200 0.170 0.000 0.858 67 S CB 1.371 64.622 63.200 0.085 0.000 1.114 67 S HN 1.005 nan 8.310 nan 0.000 0.468 68 H N 1.509 120.700 119.070 0.202 0.000 1.604 68 H HA -0.275 4.282 4.556 0.002 0.000 0.121 68 H C 0.898 176.292 175.328 0.111 0.000 1.243 68 H CA 2.762 58.891 56.048 0.136 0.000 1.821 68 H CB -0.251 29.558 29.762 0.078 0.000 2.175 68 H HN 0.588 nan 8.280 nan 0.000 0.920 69 D N 0.931 121.476 120.400 0.242 0.000 2.363 69 D HA -0.023 4.618 4.640 0.002 0.000 0.220 69 D C -0.016 176.373 176.300 0.148 0.000 0.994 69 D CA 0.676 54.773 54.000 0.160 0.000 0.890 69 D CB -0.077 40.799 40.800 0.128 0.000 0.906 69 D HN 0.508 nan 8.370 nan 0.000 0.530 70 D N 0.205 120.693 120.400 0.146 0.000 2.193 70 D HA 0.106 4.747 4.640 0.002 0.000 0.249 70 D C -0.384 175.943 176.300 0.045 0.000 1.034 70 D CA -0.524 53.536 54.000 0.100 0.000 0.902 70 D CB 1.599 42.443 40.800 0.073 0.000 1.182 70 D HN -0.096 nan 8.370 nan 0.000 0.436 71 F N 2.359 122.259 119.950 -0.084 0.000 2.350 71 F HA 0.314 4.842 4.527 0.002 0.000 0.365 71 F C -0.952 174.704 175.800 -0.241 0.000 1.122 71 F CA -0.932 56.969 58.000 -0.164 0.000 1.139 71 F CB 0.236 39.166 39.000 -0.117 0.000 1.220 71 F HN 0.187 nan 8.300 nan 0.000 0.499 72 C N 3.845 122.639 119.300 -0.844 0.000 2.563 72 C HA 0.985 5.446 4.460 0.002 0.000 0.314 72 C C 0.261 174.867 174.990 -0.639 0.000 1.199 72 C CA -0.668 57.899 59.018 -0.751 0.000 1.564 72 C CB 0.939 28.174 27.740 -0.842 0.000 2.173 72 C HN 1.118 nan 8.230 nan 0.000 0.485 73 G N 0.926 109.471 108.800 -0.426 0.000 2.632 73 G HA2 0.655 4.616 3.960 0.002 0.000 0.292 73 G HA3 0.655 4.616 3.960 0.002 0.000 0.292 73 G C -1.757 173.099 174.900 -0.074 0.000 1.465 73 G CA -0.637 44.339 45.100 -0.206 0.000 0.824 73 G HN 1.005 nan 8.290 nan 0.000 0.509 74 H N -1.310 117.673 119.070 -0.145 0.000 2.524 74 H HA 0.906 5.463 4.556 0.002 0.000 0.353 74 H C 0.314 175.501 175.328 -0.235 0.000 1.136 74 H CA -0.536 55.319 56.048 -0.322 0.000 1.193 74 H CB 2.403 31.765 29.762 -0.667 0.000 1.558 74 H HN 1.175 nan 8.280 nan 0.000 0.515 75 G N 0.792 109.420 108.800 -0.286 0.000 2.428 75 G HA2 0.327 4.288 3.960 0.002 0.000 0.305 75 G HA3 0.327 4.288 3.960 0.002 0.000 0.305 75 G C -2.052 172.648 174.900 -0.334 0.000 1.260 75 G CA -1.064 43.926 45.100 -0.182 0.000 0.853 75 G HN 0.553 nan 8.290 nan 0.000 0.480 76 Y N -0.856 119.429 120.300 -0.025 0.000 2.662 76 Y HA 0.740 5.291 4.550 0.002 0.000 0.335 76 Y C 0.477 176.380 175.900 0.006 0.000 1.066 76 Y CA -1.305 56.787 58.100 -0.013 0.000 1.116 76 Y CB 1.932 40.379 38.460 -0.022 0.000 1.308 76 Y HN 0.397 nan 8.280 nan 0.000 0.502 77 I N 1.029 121.702 120.570 0.170 0.000 2.863 77 I HA 0.722 4.893 4.170 0.002 0.000 0.311 77 I C -0.995 175.169 176.117 0.078 0.000 1.026 77 I CA -1.283 60.078 61.300 0.101 0.000 1.077 77 I CB 1.498 39.543 38.000 0.075 0.000 1.262 77 I HN 0.332 nan 8.210 nan 0.000 0.461 78 V N 1.537 121.485 119.914 0.055 0.000 2.719 78 V HA 0.487 4.608 4.120 0.002 0.000 0.289 78 V C -0.513 175.599 176.094 0.030 0.000 1.167 78 V CA -0.314 62.007 62.300 0.035 0.000 0.929 78 V CB 1.351 33.187 31.823 0.021 0.000 1.050 78 V HN 0.987 nan 8.190 nan 0.000 0.448 79 T N 2.897 117.467 114.554 0.026 0.000 2.864 79 T HA 0.775 5.126 4.350 0.002 0.000 0.299 79 T C 0.204 174.913 174.700 0.014 0.000 1.166 79 T CA 0.055 62.169 62.100 0.025 0.000 1.007 79 T CB 3.133 72.021 68.868 0.033 0.000 1.219 79 T HN 0.966 nan 8.240 nan 0.000 0.506 80 E N -0.156 120.052 120.200 0.012 0.000 3.072 80 E HA 0.130 4.481 4.350 0.002 0.000 0.281 80 E C -0.147 176.453 176.600 -0.001 0.000 1.161 80 E CA -0.127 56.275 56.400 0.003 0.000 2.012 80 E CB -0.025 29.676 29.700 0.002 0.000 2.263 80 E HN 0.349 nan 8.360 nan 0.000 1.016 81 L N 1.043 122.269 121.223 0.005 0.000 2.885 81 L HA 0.308 4.649 4.340 0.002 0.000 0.263 81 L C 0.210 177.089 176.870 0.016 0.000 1.033 81 L CA 0.415 55.256 54.840 0.002 0.000 1.051 81 L CB 0.677 42.735 42.059 -0.003 0.000 1.860 81 L HN 0.200 nan 8.230 nan 0.000 0.544 82 K N -0.930 119.484 120.400 0.024 0.000 2.185 82 K HA 0.492 4.813 4.320 0.002 0.000 0.240 82 K C -0.982 175.647 176.600 0.048 0.000 0.983 82 K CA -0.772 55.539 56.287 0.041 0.000 0.873 82 K CB 1.888 34.410 32.500 0.037 0.000 1.118 82 K HN -0.245 nan 8.250 nan 0.000 0.441 83 D N 0.927 121.369 120.400 0.069 0.000 2.168 83 D HA 0.226 4.867 4.640 0.002 0.000 0.246 83 D C -1.187 175.156 176.300 0.071 0.000 1.050 83 D CA -0.222 53.821 54.000 0.071 0.000 0.857 83 D CB 1.654 42.509 40.800 0.092 0.000 1.169 83 D HN 0.651 nan 8.370 nan 0.000 0.453 84 S N 1.296 117.031 115.700 0.058 0.000 2.526 84 S HA 0.616 5.088 4.470 0.002 0.000 0.293 84 S C -0.454 174.182 174.600 0.060 0.000 1.092 84 S CA -0.904 57.327 58.200 0.052 0.000 0.980 84 S CB 1.779 64.988 63.200 0.014 0.000 1.048 84 S HN 0.259 nan 8.310 nan 0.000 0.483 85 S N 1.645 117.389 115.700 0.074 0.000 2.532 85 S HA 0.826 5.298 4.470 0.002 0.000 0.301 85 S C -1.236 173.346 174.600 -0.029 0.000 1.083 85 S CA -0.722 57.547 58.200 0.115 0.000 1.025 85 S CB 1.066 64.457 63.200 0.318 0.000 1.056 85 S HN 0.796 nan 8.310 nan 0.000 0.494 86 L N 3.408 124.645 121.223 0.024 0.000 2.431 86 L HA 0.625 4.967 4.340 0.002 0.000 0.266 86 L C -1.390 175.517 176.870 0.061 0.000 0.978 86 L CA -0.412 54.399 54.840 -0.048 0.000 0.822 86 L CB 2.115 44.144 42.059 -0.050 0.000 1.310 86 L HN 0.670 nan 8.230 nan 0.000 0.409 87 N N 4.310 123.022 118.700 0.020 0.000 3.114 87 N HA 0.281 5.022 4.740 0.002 0.000 0.289 87 N C -0.078 175.403 175.510 -0.048 0.000 1.519 87 N CA -0.225 52.828 53.050 0.004 0.000 1.026 87 N CB 0.072 38.592 38.487 0.054 0.000 1.306 87 N HN 0.568 nan 8.380 nan 0.000 0.495 88 N N -0.973 117.719 118.700 -0.013 0.000 2.707 88 N HA -0.250 4.491 4.740 0.002 0.000 0.245 88 N C 0.796 176.280 175.510 -0.043 0.000 1.103 88 N CA 1.916 54.942 53.050 -0.040 0.000 0.882 88 N CB -0.558 37.894 38.487 -0.057 0.000 1.160 88 N HN 0.589 nan 8.380 nan 0.000 0.587 89 G N -0.130 108.645 108.800 -0.042 0.000 2.830 89 G HA2 0.228 4.189 3.960 0.002 0.000 0.177 89 G HA3 0.228 4.189 3.960 0.002 0.000 0.177 89 G C -0.335 174.525 174.900 -0.067 0.000 1.649 89 G CA -0.091 44.988 45.100 -0.036 0.000 0.867 89 G HN 0.262 nan 8.290 nan 0.000 0.780 90 N N 1.258 119.923 118.700 -0.059 0.000 2.525 90 N HA 0.476 5.217 4.740 0.002 0.000 0.271 90 N C -0.612 174.574 175.510 -0.539 0.000 1.194 90 N CA 0.130 53.097 53.050 -0.137 0.000 0.964 90 N CB 1.170 39.707 38.487 0.084 0.000 1.126 90 N HN 0.239 nan 8.380 nan 0.000 0.452 91 K N 1.168 121.267 120.400 -0.502 0.000 2.123 91 K HA 0.444 4.765 4.320 0.002 0.000 0.259 91 K C -1.205 174.981 176.600 -0.690 0.000 0.960 91 K CA -0.557 55.378 56.287 -0.587 0.000 0.872 91 K CB 0.924 33.292 32.500 -0.221 0.000 1.079 91 K HN 0.466 nan 8.250 nan 0.000 0.440 92 Y N -0.451 119.918 120.300 0.115 0.000 2.406 92 Y HA 0.334 4.884 4.550 0.002 0.000 0.340 92 Y C 0.234 176.167 175.900 0.055 0.000 0.975 92 Y CA -1.293 56.871 58.100 0.108 0.000 1.056 92 Y CB 1.596 40.164 38.460 0.181 0.000 1.210 92 Y HN 0.622 nan 8.280 nan 0.000 0.448 93 T N -1.604 113.040 114.554 0.149 0.000 2.948 93 T HA 0.881 5.232 4.350 0.002 0.000 0.285 93 T C -0.544 174.211 174.700 0.091 0.000 1.019 93 T CA -0.839 61.318 62.100 0.095 0.000 1.013 93 T CB 1.844 70.746 68.868 0.056 0.000 1.117 93 T HN 0.570 nan 8.240 nan 0.000 0.533 94 T N 1.611 116.225 114.554 0.099 0.000 3.566 94 T HA 0.432 4.783 4.350 0.002 0.000 0.330 94 T C -1.065 173.728 174.700 0.155 0.000 0.877 94 T CA -0.517 61.670 62.100 0.144 0.000 1.030 94 T CB -0.058 68.903 68.868 0.155 0.000 1.033 94 T HN 0.655 nan 8.240 nan 0.000 0.463 95 I N 3.470 124.117 120.570 0.128 0.000 2.389 95 I HA 0.529 4.700 4.170 0.002 0.000 0.288 95 I C -0.149 175.970 176.117 0.002 0.000 0.999 95 I CA -0.899 60.441 61.300 0.067 0.000 1.129 95 I CB 1.086 39.104 38.000 0.030 0.000 1.288 95 I HN 0.406 nan 8.210 nan 0.000 0.444 96 I N 4.081 124.609 120.570 -0.069 0.000 2.566 96 I HA 0.292 4.463 4.170 0.002 0.000 0.303 96 I C 1.473 177.531 176.117 -0.099 0.000 0.983 96 I CA 0.078 61.246 61.300 -0.221 0.000 1.235 96 I CB 1.968 39.764 38.000 -0.340 0.000 1.386 96 I HN 0.797 nan 8.210 nan 0.000 0.494 97 S N 4.673 120.311 115.700 -0.104 0.000 2.492 97 S HA -0.175 4.296 4.470 0.002 0.000 0.234 97 S C 0.453 175.055 174.600 0.003 0.000 1.050 97 S CA 1.115 59.287 58.200 -0.047 0.000 1.203 97 S CB -0.364 62.803 63.200 -0.056 0.000 1.161 97 S HN 0.468 nan 8.310 nan 0.000 0.417 98 L N -0.304 120.947 121.223 0.046 0.000 2.341 98 L HA 0.528 4.869 4.340 0.002 0.000 0.267 98 L C -1.512 175.535 176.870 0.294 0.000 1.009 98 L CA -1.003 53.936 54.840 0.165 0.000 0.819 98 L CB 0.479 42.681 42.059 0.240 0.000 1.323 98 L HN 0.479 nan 8.230 nan 0.000 0.425 99 Y N 0.945 121.225 120.300 -0.034 0.000 2.823 99 Y HA 0.004 4.555 4.550 0.001 0.000 0.067 99 Y C 0.488 176.372 175.900 -0.026 0.000 1.990 99 Y CA 0.500 58.586 58.100 -0.022 0.000 1.150 99 Y CB -0.980 37.467 38.460 -0.021 0.000 1.811 99 Y HN 0.708 nan 8.280 nan 0.000 0.302 100 G N 2.816 111.661 108.800 0.076 0.000 2.530 100 G HA2 0.597 4.558 3.960 0.002 0.000 0.316 100 G HA3 0.597 4.558 3.960 0.002 0.000 0.316 100 G C 0.166 175.144 174.900 0.131 0.000 1.298 100 G CA -0.462 44.694 45.100 0.094 0.000 0.948 100 G HN 0.547 nan 8.290 nan 0.000 0.486 101 L N 0.879 122.234 121.223 0.221 0.000 5.360 101 L HA -0.196 4.146 4.340 0.002 0.000 0.435 101 L C 1.901 178.840 176.870 0.116 0.000 0.974 101 L CA 1.179 56.134 54.840 0.191 0.000 1.285 101 L CB -1.509 40.647 42.059 0.162 0.000 1.652 101 L HN 0.626 nan 8.230 nan 0.000 0.666 102 L N -0.440 120.838 121.223 0.091 0.000 2.645 102 L HA 0.076 4.417 4.340 0.002 0.000 0.235 102 L C 1.518 178.437 176.870 0.081 0.000 1.150 102 L CA 0.056 54.936 54.840 0.066 0.000 0.911 102 L CB 0.195 42.277 42.059 0.038 0.000 1.077 102 L HN 0.138 nan 8.230 nan 0.000 0.438 103 V N 0.494 120.476 119.914 0.112 0.000 3.110 103 V HA 0.100 4.221 4.120 0.002 0.000 0.368 103 V C 0.452 176.606 176.094 0.100 0.000 1.332 103 V CA 0.019 62.389 62.300 0.117 0.000 1.287 103 V CB -0.592 31.322 31.823 0.152 0.000 1.277 103 V HN 0.461 nan 8.190 nan 0.000 0.502 104 K N -0.431 120.013 120.400 0.074 0.000 2.175 104 K HA 0.565 4.886 4.320 0.002 0.000 0.257 104 K C -0.753 175.870 176.600 0.038 0.000 1.026 104 K CA -1.001 55.313 56.287 0.047 0.000 0.866 104 K CB 1.366 33.882 32.500 0.028 0.000 1.474 104 K HN 0.029 nan 8.250 nan 0.000 0.442 105 I N 2.122 122.708 120.570 0.027 0.000 2.260 105 I HA 0.223 4.394 4.170 0.002 0.000 0.297 105 I C -0.489 175.644 176.117 0.027 0.000 1.143 105 I CA -0.604 60.712 61.300 0.026 0.000 1.271 105 I CB 0.215 38.228 38.000 0.022 0.000 1.461 105 I HN 0.428 nan 8.210 nan 0.000 0.530 106 I N 5.346 125.935 120.570 0.031 0.000 2.371 106 I HA 0.387 4.558 4.170 0.002 0.000 0.282 106 I C -0.525 175.611 176.117 0.033 0.000 1.031 106 I CA 0.284 61.604 61.300 0.033 0.000 1.180 106 I CB 0.973 38.998 38.000 0.041 0.000 1.336 106 I HN 0.255 nan 8.210 nan 0.000 0.467 107 S N 5.472 121.191 115.700 0.032 0.000 2.647 107 S HA 0.357 4.828 4.470 0.002 0.000 0.300 107 S C 0.088 174.714 174.600 0.043 0.000 1.129 107 S CA -0.618 57.602 58.200 0.034 0.000 1.029 107 S CB 0.948 64.167 63.200 0.031 0.000 1.007 107 S HN 0.597 nan 8.310 nan 0.000 0.484 108 N N 2.758 121.489 118.700 0.053 0.000 2.947 108 N HA 0.050 4.791 4.740 0.002 0.000 0.289 108 N C -0.063 175.520 175.510 0.122 0.000 1.364 108 N CA 0.644 53.739 53.050 0.075 0.000 1.062 108 N CB -0.335 38.188 38.487 0.061 0.000 1.388 108 N HN 0.500 nan 8.380 nan 0.000 0.560 109 K N -0.783 119.680 120.400 0.105 0.000 2.137 109 K HA 0.291 4.612 4.320 0.002 0.000 0.251 109 K C -0.253 176.288 176.600 -0.098 0.000 1.048 109 K CA -0.875 55.494 56.287 0.136 0.000 0.873 109 K CB 1.312 33.875 32.500 0.106 0.000 1.442 109 K HN -0.028 nan 8.250 nan 0.000 0.467 110 E N 1.453 121.456 120.200 -0.328 0.000 2.414 110 E HA 0.072 4.423 4.350 0.002 0.000 0.263 110 E C -1.023 175.351 176.600 -0.376 0.000 1.000 110 E CA 0.263 56.246 56.400 -0.695 0.000 0.914 110 E CB 0.573 29.848 29.700 -0.708 0.000 0.948 110 E HN 0.541 nan 8.360 nan 0.000 0.444 111 S N 2.604 118.068 115.700 -0.394 0.000 2.588 111 S HA 0.579 5.050 4.470 0.002 0.000 0.275 111 S C -0.941 173.500 174.600 -0.266 0.000 1.130 111 S CA -0.944 57.139 58.200 -0.195 0.000 0.855 111 S CB 0.735 63.913 63.200 -0.037 0.000 1.116 111 S HN 0.311 nan 8.310 nan 0.000 0.472 112 F N 1.257 121.177 119.950 -0.050 0.000 2.411 112 F HA 0.566 5.094 4.527 0.002 0.000 0.352 112 F C -0.196 175.551 175.800 -0.088 0.000 1.123 112 F CA -0.956 57.015 58.000 -0.048 0.000 1.044 112 F CB 1.452 40.425 39.000 -0.046 0.000 1.135 112 F HN 0.590 nan 8.300 nan 0.000 0.461 113 L N 6.038 127.261 121.223 0.000 0.000 2.277 113 L HA 0.580 4.921 4.340 0.002 0.000 0.284 113 L C -0.740 175.991 176.870 -0.231 0.000 1.028 113 L CA -0.391 54.381 54.840 -0.112 0.000 0.835 113 L CB 0.161 42.096 42.059 -0.208 0.000 1.215 113 L HN 0.586 nan 8.230 nan 0.000 0.425 114 R N 3.177 123.589 120.500 -0.145 0.000 2.360 114 R HA 0.430 4.771 4.340 0.002 0.000 0.318 114 R C -0.585 175.676 176.300 -0.064 0.000 0.950 114 R CA -0.575 55.409 56.100 -0.194 0.000 0.837 114 R CB 1.353 31.575 30.300 -0.131 0.000 1.165 114 R HN 0.626 nan 8.270 nan 0.000 0.458 115 T N -0.341 114.214 114.554 0.002 0.000 2.823 115 T HA 0.606 4.957 4.350 0.002 0.000 0.279 115 T C -0.105 174.707 174.700 0.186 0.000 0.998 115 T CA -0.535 61.649 62.100 0.140 0.000 0.994 115 T CB 1.571 70.605 68.868 0.277 0.000 0.960 115 T HN 0.625 nan 8.240 nan 0.000 0.448 116 S N 2.807 118.583 115.700 0.128 0.000 2.651 116 S HA 0.575 5.046 4.470 0.002 0.000 0.279 116 S C -0.571 174.081 174.600 0.087 0.000 1.148 116 S CA -1.213 57.072 58.200 0.143 0.000 0.837 116 S CB 1.412 64.682 63.200 0.117 0.000 1.138 116 S HN 0.878 nan 8.310 nan 0.000 0.478 117 Q N 0.000 119.868 119.800 0.113 0.000 2.315 117 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 117 Q CA 0.000 55.845 55.803 0.071 0.000 1.022 117 Q CB 0.000 28.808 28.738 0.117 0.000 1.108 117 Q HN 0.000 nan 8.270 nan 0.000 0.481