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 3iyn_1_P DATA FIRST_RESID 3 DATA SEQUENCE KEIPTPYMWS YQPQMGLAAG AAQDYSTRIN YMSAGPHMIS RVNGIRAHRN DATA SEQUENCE RILLEQAAIT TTPRNNLNPR SWPAALVYQE SPAPTTVVLP RDAQAEVQMT DATA SEQUENCE NSGAQLAGXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXRPSF TPRQAILTLQ TSSSEPRSGG IGTLQFIEEF VPSVYFNPFS DATA SEQUENCE GPPGHYPDQF IPNFDAVKDS ADGY 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.587 176.600 -0.021 0.000 0.988 3 K CA 0.000 56.289 56.287 0.004 0.000 0.838 3 K CB 0.000 32.510 32.500 0.017 0.000 1.064 4 E N -0.038 120.153 120.200 -0.016 0.000 4.609 4 E HA -0.254 4.096 4.350 -0.000 0.000 0.178 4 E C -0.702 175.806 176.600 -0.153 0.000 1.274 4 E CA 2.200 58.574 56.400 -0.042 0.000 2.344 4 E CB -0.830 28.853 29.700 -0.029 0.000 1.833 4 E HN 0.447 nan 8.360 nan 0.000 0.404 5 I N 2.845 123.335 120.570 -0.133 0.000 2.412 5 I HA 0.330 4.500 4.170 -0.000 0.000 0.279 5 I C -2.174 173.863 176.117 -0.133 0.000 1.063 5 I CA -1.840 59.357 61.300 -0.172 0.000 1.193 5 I CB 0.903 38.831 38.000 -0.120 0.000 1.370 5 I HN 0.055 nan 8.210 nan 0.000 0.479 6 P HA 0.129 nan 4.420 nan 0.000 0.275 6 P C -0.244 177.034 177.300 -0.036 0.000 1.227 6 P CA -0.140 62.928 63.100 -0.053 0.000 0.781 6 P CB 0.703 32.402 31.700 -0.002 0.000 0.906 7 T N 4.828 119.366 114.554 -0.027 0.000 2.834 7 T HA 0.213 4.563 4.350 -0.000 0.000 0.298 7 T C -2.087 172.572 174.700 -0.068 0.000 0.966 7 T CA -0.784 61.280 62.100 -0.061 0.000 1.141 7 T CB -0.507 68.298 68.868 -0.105 0.000 0.905 7 T HN 0.339 nan 8.240 nan 0.000 0.535 8 P HA 0.094 nan 4.420 nan 0.000 0.265 8 P C -0.805 176.488 177.300 -0.011 0.000 1.187 8 P CA 0.015 63.146 63.100 0.052 0.000 0.766 8 P CB 0.272 32.006 31.700 0.058 0.000 0.820 9 Y N 1.460 121.803 120.300 0.071 0.000 2.453 9 Y HA 0.501 5.051 4.550 -0.000 0.000 0.326 9 Y C 0.730 176.644 175.900 0.023 0.000 1.186 9 Y CA -0.386 57.724 58.100 0.018 0.000 1.200 9 Y CB 1.239 39.707 38.460 0.014 0.000 1.247 9 Y HN 0.223 nan 8.280 nan 0.000 0.482 10 M N 1.340 120.993 119.600 0.089 0.000 2.528 10 M HA 0.395 4.875 4.480 -0.000 0.000 0.321 10 M C -1.864 174.381 176.300 -0.092 0.000 1.153 10 M CA -0.341 55.006 55.300 0.078 0.000 0.951 10 M CB 2.015 34.660 32.600 0.074 0.000 1.705 10 M HN 0.457 nan 8.290 nan 0.000 0.451 11 W N 0.648 122.059 121.300 0.184 0.000 2.424 11 W HA 0.562 5.222 4.660 -0.000 0.000 0.318 11 W C -0.678 176.006 176.519 0.274 0.000 1.016 11 W CA -0.466 56.985 57.345 0.178 0.000 1.268 11 W CB 1.774 31.284 29.460 0.085 0.000 1.297 11 W HN 0.482 nan 8.180 nan 0.000 0.428 12 S N 2.667 118.571 115.700 0.340 0.000 2.523 12 S HA 0.128 4.598 4.470 -0.000 0.000 0.275 12 S C -0.951 173.718 174.600 0.116 0.000 1.281 12 S CA -0.407 57.922 58.200 0.215 0.000 1.050 12 S CB 0.228 63.483 63.200 0.092 0.000 0.937 12 S HN 0.334 nan 8.310 nan 0.000 0.492 13 Y N 3.887 124.056 120.300 -0.218 0.000 2.350 13 Y HA 0.275 4.825 4.550 -0.000 0.000 0.340 13 Y C 0.297 175.983 175.900 -0.357 0.000 1.006 13 Y CA -0.516 57.165 58.100 -0.699 0.000 1.166 13 Y CB 0.475 38.285 38.460 -1.083 0.000 1.168 13 Y HN 0.482 nan 8.280 nan 0.000 0.502 14 Q N 8.052 127.326 119.800 -0.877 0.000 2.286 14 Q HA 0.193 4.533 4.340 -0.000 0.000 0.257 14 Q C -1.897 173.486 176.000 -1.027 0.000 0.941 14 Q CA -1.742 53.643 55.803 -0.697 0.000 0.912 14 Q CB 1.832 30.344 28.738 -0.376 0.000 1.192 14 Q HN 0.588 nan 8.270 nan 0.000 0.410 15 P HA -0.109 nan 4.420 nan 0.000 0.222 15 P C -0.596 176.534 177.300 -0.283 0.000 1.147 15 P CA 1.254 64.101 63.100 -0.423 0.000 0.790 15 P CB 0.407 31.987 31.700 -0.200 0.000 0.780 16 Q N -2.370 117.274 119.800 -0.260 0.000 2.399 16 Q HA 0.574 4.914 4.340 -0.000 0.000 0.276 16 Q C 0.616 176.532 176.000 -0.140 0.000 1.098 16 Q CA -0.691 55.022 55.803 -0.150 0.000 0.827 16 Q CB 2.055 30.734 28.738 -0.099 0.000 1.386 16 Q HN -0.222 nan 8.270 nan 0.000 0.443 17 M N -0.165 119.390 119.600 -0.074 0.000 2.839 17 M HA -0.329 4.151 4.480 -0.000 0.000 0.159 17 M C 1.055 177.344 176.300 -0.019 0.000 0.680 17 M CA 1.734 57.012 55.300 -0.036 0.000 0.608 17 M CB -1.602 30.977 32.600 -0.035 0.000 2.220 17 M HN 1.124 nan 8.290 nan 0.000 0.264 18 G N 0.932 109.687 108.800 -0.075 0.000 2.143 18 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.249 18 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.249 18 G C 0.044 174.987 174.900 0.072 0.000 0.981 18 G CA 0.522 45.612 45.100 -0.017 0.000 0.665 18 G HN 0.855 nan 8.290 nan 0.000 0.528 19 L N -2.384 118.878 121.223 0.066 0.000 2.805 19 L HA 0.820 5.160 4.340 -0.000 0.000 0.237 19 L C 1.470 178.404 176.870 0.106 0.000 1.252 19 L CA 0.253 55.199 54.840 0.178 0.000 1.064 19 L CB -0.828 41.321 42.059 0.149 0.000 1.361 19 L HN 1.687 nan 8.230 nan 0.000 0.474 20 A N -0.046 122.780 122.820 0.009 0.000 6.022 20 A HA 0.107 4.427 4.320 -0.000 0.000 0.308 20 A C 0.597 178.175 177.584 -0.010 0.000 1.896 20 A CA 1.591 53.596 52.037 -0.054 0.000 0.781 20 A CB -1.753 17.169 19.000 -0.130 0.000 1.249 20 A HN 1.432 nan 8.150 nan 0.000 0.403 21 A N -2.433 120.433 122.820 0.078 0.000 3.005 21 A HA 0.848 5.168 4.320 -0.000 0.000 0.282 21 A C 0.619 178.258 177.584 0.091 0.000 1.218 21 A CA 0.404 52.480 52.037 0.066 0.000 0.703 21 A CB 0.079 19.094 19.000 0.026 0.000 1.387 21 A HN 2.641 nan 8.150 nan 0.000 0.592 22 G N -0.006 108.812 108.800 0.030 0.000 2.339 22 G HA2 0.619 4.579 3.960 -0.000 0.000 0.287 22 G HA3 0.619 4.579 3.960 -0.000 0.000 0.287 22 G C 0.188 175.006 174.900 -0.137 0.000 1.163 22 G CA 0.529 45.611 45.100 -0.030 0.000 0.872 22 G HN 1.381 nan 8.290 nan 0.000 0.464 23 A N 1.526 124.100 122.820 -0.411 0.000 2.407 23 A HA 0.792 5.112 4.320 -0.000 0.000 0.248 23 A C 0.576 178.213 177.584 0.088 0.000 1.082 23 A CA 0.423 52.151 52.037 -0.514 0.000 0.785 23 A CB 0.730 18.923 19.000 -1.344 0.000 1.020 23 A HN 2.057 nan 8.150 nan 0.000 0.489 24 A N 1.610 124.548 122.820 0.197 0.000 2.574 24 A HA 0.575 4.895 4.320 -0.000 0.000 0.297 24 A C -0.619 176.869 177.584 -0.160 0.000 1.062 24 A CA -0.691 51.433 52.037 0.144 0.000 0.686 24 A CB 0.689 19.736 19.000 0.077 0.000 1.285 24 A HN 0.856 nan 8.150 nan 0.000 0.403 25 Q N 2.050 121.546 119.800 -0.507 0.000 2.263 25 Q HA 0.100 4.440 4.340 -0.000 0.000 0.289 25 Q C 0.053 176.003 176.000 -0.083 0.000 1.061 25 Q CA 0.288 55.799 55.803 -0.487 0.000 0.927 25 Q CB 0.561 29.036 28.738 -0.438 0.000 1.154 25 Q HN 0.818 nan 8.270 nan 0.000 0.378 26 D N 2.004 122.375 120.400 -0.049 0.000 2.346 26 D HA -0.136 4.504 4.640 -0.000 0.000 0.236 26 D C 0.043 176.438 176.300 0.159 0.000 1.259 26 D CA 0.150 54.171 54.000 0.034 0.000 0.898 26 D CB 0.415 41.207 40.800 -0.014 0.000 1.178 26 D HN 0.801 nan 8.370 nan 0.000 0.457 27 Y N -3.132 117.147 120.300 -0.036 0.000 3.264 27 Y HA 0.223 4.773 4.550 -0.000 0.000 0.261 27 Y C 0.080 175.971 175.900 -0.014 0.000 1.006 27 Y CA -0.006 58.077 58.100 -0.029 0.000 1.267 27 Y CB -0.573 37.864 38.460 -0.038 0.000 1.284 27 Y HN 0.303 nan 8.280 nan 0.000 0.661 28 S N -1.217 114.325 115.700 -0.263 0.000 2.578 28 S HA 0.156 4.626 4.470 -0.000 0.000 0.228 28 S C 1.034 175.583 174.600 -0.086 0.000 1.022 28 S CA 0.576 58.643 58.200 -0.222 0.000 0.967 28 S CB 0.387 63.412 63.200 -0.292 0.000 0.914 28 S HN 0.678 nan 8.310 nan 0.000 0.515 29 T N -0.519 114.007 114.554 -0.047 0.000 3.262 29 T HA 0.365 4.715 4.350 -0.000 0.000 0.300 29 T C 0.061 174.768 174.700 0.012 0.000 0.959 29 T CA -0.552 61.540 62.100 -0.013 0.000 0.936 29 T CB -0.079 68.783 68.868 -0.010 0.000 1.169 29 T HN 0.153 nan 8.240 nan 0.000 0.532 30 R N 1.294 121.808 120.500 0.025 0.000 2.522 30 R HA 0.356 4.696 4.340 -0.000 0.000 0.284 30 R C -0.220 176.109 176.300 0.048 0.000 1.032 30 R CA 0.156 56.284 56.100 0.047 0.000 1.049 30 R CB 0.348 30.686 30.300 0.064 0.000 0.956 30 R HN 0.482 nan 8.270 nan 0.000 0.422 31 I N 4.449 125.059 120.570 0.066 0.000 2.312 31 I HA 0.026 4.196 4.170 -0.000 0.000 0.291 31 I C 0.219 176.400 176.117 0.106 0.000 1.031 31 I CA -0.831 60.512 61.300 0.072 0.000 1.293 31 I CB 0.770 38.813 38.000 0.071 0.000 1.403 31 I HN 0.641 nan 8.210 nan 0.000 0.484 32 N N 6.810 125.539 118.700 0.049 0.000 2.492 32 N HA -0.080 4.660 4.740 -0.000 0.000 0.260 32 N C -0.390 175.152 175.510 0.054 0.000 1.215 32 N CA -0.011 53.030 53.050 -0.015 0.000 0.923 32 N CB 0.409 38.862 38.487 -0.055 0.000 1.092 32 N HN 0.644 nan 8.380 nan 0.000 0.448 33 Y N -0.574 119.727 120.300 0.002 0.000 2.738 33 Y HA 0.421 4.971 4.550 -0.000 0.000 0.249 33 Y C 0.909 176.811 175.900 0.003 0.000 1.153 33 Y CA -0.772 57.329 58.100 0.003 0.000 1.165 33 Y CB 0.141 38.602 38.460 0.001 0.000 1.235 33 Y HN 0.200 nan 8.280 nan 0.000 0.559 34 M N -0.255 119.218 119.600 -0.211 0.000 2.254 34 M HA -0.006 4.474 4.480 -0.000 0.000 0.265 34 M C 1.483 177.767 176.300 -0.026 0.000 1.066 34 M CA 1.049 56.260 55.300 -0.148 0.000 1.123 34 M CB -0.709 31.784 32.600 -0.179 0.000 1.388 34 M HN 0.374 nan 8.290 nan 0.000 0.425 35 S N 0.071 115.766 115.700 -0.008 0.000 2.524 35 S HA 0.319 4.789 4.470 -0.000 0.000 0.216 35 S C 0.858 175.482 174.600 0.040 0.000 0.987 35 S CA -0.134 58.074 58.200 0.013 0.000 0.909 35 S CB 0.016 63.219 63.200 0.004 0.000 0.781 35 S HN 0.434 nan 8.310 nan 0.000 0.521 36 A N 1.366 124.227 122.820 0.068 0.000 2.445 36 A HA 0.605 4.925 4.320 -0.000 0.000 0.242 36 A C 0.819 178.452 177.584 0.082 0.000 1.075 36 A CA 0.029 52.116 52.037 0.083 0.000 0.777 36 A CB -0.028 19.043 19.000 0.117 0.000 1.013 36 A HN 0.380 nan 8.150 nan 0.000 0.493 37 G N 0.395 109.238 108.800 0.072 0.000 2.557 37 G HA2 0.513 4.473 3.960 -0.000 0.000 0.302 37 G HA3 0.513 4.473 3.960 -0.000 0.000 0.302 37 G C -2.004 172.943 174.900 0.077 0.000 1.311 37 G CA -1.116 44.027 45.100 0.071 0.000 1.030 37 G HN 0.404 nan 8.290 nan 0.000 0.509 38 P HA -0.035 nan 4.420 nan 0.000 0.221 38 P C 0.977 178.352 177.300 0.126 0.000 1.150 38 P CA 0.964 64.113 63.100 0.082 0.000 0.800 38 P CB 0.153 31.897 31.700 0.073 0.000 0.787 39 H N -1.060 118.014 119.070 0.008 0.000 2.567 39 H HA 0.234 4.790 4.556 -0.000 0.000 0.294 39 H C 1.252 176.583 175.328 0.006 0.000 1.050 39 H CA 0.292 56.343 56.048 0.005 0.000 1.168 39 H CB 0.074 29.838 29.762 0.005 0.000 1.422 39 H HN 0.163 nan 8.280 nan 0.000 0.562 40 M N -3.011 116.609 119.600 0.034 0.000 1.824 40 M HA 0.103 4.583 4.480 -0.000 0.000 0.252 40 M C 1.294 177.593 176.300 -0.002 0.000 1.108 40 M CA 0.167 55.469 55.300 0.004 0.000 1.017 40 M CB -0.106 32.516 32.600 0.038 0.000 1.847 40 M HN 0.006 nan 8.290 nan 0.000 0.652 41 I N 1.771 122.349 120.570 0.012 0.000 2.208 41 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 41 I C 2.056 178.140 176.117 -0.054 0.000 1.097 41 I CA 1.706 62.998 61.300 -0.014 0.000 1.363 41 I CB 0.075 38.068 38.000 -0.011 0.000 1.051 41 I HN 0.487 nan 8.210 nan 0.000 0.413 42 S N 0.375 116.047 115.700 -0.047 0.000 2.374 42 S HA -0.299 4.171 4.470 -0.000 0.000 0.227 42 S C 2.059 176.624 174.600 -0.059 0.000 1.037 42 S CA 1.840 60.007 58.200 -0.056 0.000 1.024 42 S CB -0.424 62.743 63.200 -0.054 0.000 0.861 42 S HN 0.453 nan 8.310 nan 0.000 0.456 43 R N 0.582 121.046 120.500 -0.059 0.000 2.073 43 R HA -0.078 4.262 4.340 -0.000 0.000 0.234 43 R C 2.133 178.408 176.300 -0.042 0.000 1.134 43 R CA 1.410 57.479 56.100 -0.053 0.000 0.952 43 R CB -0.447 29.821 30.300 -0.054 0.000 0.850 43 R HN 0.263 nan 8.270 nan 0.000 0.433 44 V N 1.815 121.706 119.914 -0.038 0.000 2.252 44 V HA -0.319 3.801 4.120 -0.000 0.000 0.249 44 V C 1.824 177.886 176.094 -0.053 0.000 1.056 44 V CA 2.189 64.471 62.300 -0.031 0.000 1.022 44 V CB -0.714 31.096 31.823 -0.022 0.000 0.641 44 V HN 0.429 nan 8.190 nan 0.000 0.445 45 N N 0.895 119.542 118.700 -0.088 0.000 2.166 45 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 45 N C 1.855 177.336 175.510 -0.048 0.000 1.019 45 N CA 1.600 54.594 53.050 -0.093 0.000 0.856 45 N CB -0.853 37.565 38.487 -0.116 0.000 0.993 45 N HN 0.530 nan 8.380 nan 0.000 0.426 46 G N 1.540 110.319 108.800 -0.036 0.000 2.418 46 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.217 46 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.217 46 G C 1.570 176.480 174.900 0.016 0.000 1.158 46 G CA 0.931 46.025 45.100 -0.010 0.000 0.771 46 G HN 0.464 nan 8.290 nan 0.000 0.545 47 I N -1.114 119.455 120.570 -0.001 0.000 2.315 47 I HA -0.020 4.150 4.170 -0.000 0.000 0.248 47 I C 2.755 178.904 176.117 0.053 0.000 1.117 47 I CA 1.035 62.346 61.300 0.018 0.000 1.404 47 I CB -0.362 37.636 38.000 -0.003 0.000 1.071 47 I HN -0.028 nan 8.210 nan 0.000 0.419 48 R N 1.694 122.206 120.500 0.021 0.000 2.066 48 R HA -0.023 4.317 4.340 -0.000 0.000 0.232 48 R C 2.626 178.935 176.300 0.015 0.000 1.131 48 R CA 1.520 57.628 56.100 0.013 0.000 0.955 48 R CB -0.614 29.675 30.300 -0.019 0.000 0.851 48 R HN 0.504 nan 8.270 nan 0.000 0.432 49 A N 0.370 123.196 122.820 0.009 0.000 1.933 49 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 49 A C 1.899 179.508 177.584 0.042 0.000 1.175 49 A CA 1.787 53.824 52.037 0.000 0.000 0.628 49 A CB -0.675 18.326 19.000 0.001 0.000 0.814 49 A HN 0.414 nan 8.150 nan 0.000 0.444 50 H N -0.734 118.333 119.070 -0.006 0.000 2.389 50 H HA -0.022 4.534 4.556 -0.000 0.000 0.299 50 H C 2.237 177.576 175.328 0.017 0.000 1.081 50 H CA 1.709 57.763 56.048 0.009 0.000 1.345 50 H CB -0.057 29.708 29.762 0.006 0.000 1.393 50 H HN 0.430 nan 8.280 nan 0.000 0.520 51 R N 0.166 120.733 120.500 0.112 0.000 2.096 51 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 51 R C 1.423 177.738 176.300 0.026 0.000 1.127 51 R CA 1.590 57.731 56.100 0.069 0.000 0.968 51 R CB -0.026 30.314 30.300 0.068 0.000 0.861 51 R HN 0.391 nan 8.270 nan 0.000 0.440 52 N N 0.776 119.483 118.700 0.012 0.000 2.166 52 N HA -0.146 4.594 4.740 -0.000 0.000 0.186 52 N C 1.695 177.227 175.510 0.036 0.000 1.019 52 N CA 1.197 54.258 53.050 0.018 0.000 0.856 52 N CB -0.257 38.206 38.487 -0.040 0.000 0.993 52 N HN 0.300 nan 8.380 nan 0.000 0.426 53 R N 0.804 121.293 120.500 -0.019 0.000 2.092 53 R HA 0.030 4.370 4.340 -0.000 0.000 0.231 53 R C 2.322 178.594 176.300 -0.047 0.000 1.119 53 R CA 0.959 57.037 56.100 -0.037 0.000 0.970 53 R CB -0.437 29.779 30.300 -0.140 0.000 0.864 53 R HN 0.404 nan 8.270 nan 0.000 0.440 54 I N -1.225 119.303 120.570 -0.070 0.000 2.226 54 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 54 I C 1.885 178.012 176.117 0.016 0.000 1.100 54 I CA 1.501 62.783 61.300 -0.029 0.000 1.374 54 I CB -0.441 37.557 38.000 -0.002 0.000 1.057 54 I HN 0.035 nan 8.210 nan 0.000 0.413 55 L N 0.637 121.886 121.223 0.042 0.000 2.141 55 L HA -0.028 4.312 4.340 -0.000 0.000 0.209 55 L C 2.383 179.298 176.870 0.076 0.000 1.094 55 L CA 1.481 56.363 54.840 0.070 0.000 0.763 55 L CB -0.646 41.475 42.059 0.103 0.000 0.908 55 L HN 0.325 nan 8.230 nan 0.000 0.437 56 L N -1.068 120.204 121.223 0.080 0.000 2.109 56 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 56 L C 2.464 179.360 176.870 0.045 0.000 1.086 56 L CA 1.319 56.211 54.840 0.087 0.000 0.760 56 L CB -0.138 41.995 42.059 0.123 0.000 0.910 56 L HN 0.379 nan 8.230 nan 0.000 0.437 57 E N -0.769 119.446 120.200 0.025 0.000 2.158 57 E HA -0.271 4.079 4.350 -0.000 0.000 0.191 57 E C 2.040 178.644 176.600 0.006 0.000 0.982 57 E CA 0.667 57.072 56.400 0.008 0.000 0.823 57 E CB 0.037 29.735 29.700 -0.004 0.000 0.766 57 E HN 0.570 nan 8.360 nan 0.000 0.468 58 Q N -0.624 119.183 119.800 0.011 0.000 2.435 58 Q HA 0.011 4.351 4.340 -0.000 0.000 0.207 58 Q C 1.354 177.352 176.000 -0.004 0.000 0.956 58 Q CA 0.788 56.595 55.803 0.006 0.000 0.917 58 Q CB 0.211 28.957 28.738 0.014 0.000 0.997 58 Q HN 0.309 nan 8.270 nan 0.000 0.497 59 A N -0.673 122.148 122.820 0.002 0.000 2.229 59 A HA 0.405 4.725 4.320 -0.000 0.000 0.211 59 A C 1.573 179.143 177.584 -0.024 0.000 1.193 59 A CA 0.527 52.555 52.037 -0.015 0.000 0.879 59 A CB 0.292 19.296 19.000 0.007 0.000 0.911 59 A HN 0.311 nan 8.150 nan 0.000 0.492 60 A N -0.771 122.041 122.820 -0.013 0.000 2.460 60 A HA 0.602 4.922 4.320 -0.000 0.000 0.258 60 A C 1.168 178.740 177.584 -0.020 0.000 1.300 60 A CA 0.219 52.246 52.037 -0.018 0.000 0.913 60 A CB -0.312 18.682 19.000 -0.010 0.000 1.031 60 A HN 0.397 nan 8.150 nan 0.000 0.512 61 I N -2.912 117.645 120.570 -0.021 0.000 4.578 61 I HA 0.020 4.190 4.170 -0.000 0.000 0.312 61 I C 1.865 177.967 176.117 -0.025 0.000 1.224 61 I CA 0.733 62.022 61.300 -0.019 0.000 1.318 61 I CB 0.509 38.503 38.000 -0.011 0.000 1.388 61 I HN 0.135 nan 8.210 nan 0.000 0.461 62 T N -0.122 114.413 114.554 -0.033 0.000 3.053 62 T HA 0.084 4.434 4.350 -0.000 0.000 0.236 62 T C 0.837 175.497 174.700 -0.067 0.000 0.996 62 T CA 0.533 62.607 62.100 -0.044 0.000 1.185 62 T CB 0.016 68.859 68.868 -0.042 0.000 0.892 62 T HN 0.082 nan 8.240 nan 0.000 0.432 63 T N 3.400 117.907 114.554 -0.078 0.000 2.934 63 T HA 0.145 4.495 4.350 -0.000 0.000 0.306 63 T C 0.071 174.714 174.700 -0.096 0.000 1.042 63 T CA 0.442 62.478 62.100 -0.107 0.000 1.145 63 T CB 0.458 69.249 68.868 -0.128 0.000 0.982 63 T HN 0.094 nan 8.240 nan 0.000 0.544 64 T N 5.890 120.384 114.554 -0.101 0.000 2.743 64 T HA 0.323 4.673 4.350 -0.000 0.000 0.293 64 T C -2.076 172.551 174.700 -0.122 0.000 0.945 64 T CA -1.129 60.918 62.100 -0.088 0.000 1.030 64 T CB 0.665 69.497 68.868 -0.060 0.000 0.912 64 T HN 0.339 nan 8.240 nan 0.000 0.483 65 P HA 0.113 nan 4.420 nan 0.000 0.262 65 P C -0.038 177.175 177.300 -0.145 0.000 1.182 65 P CA 0.028 63.060 63.100 -0.114 0.000 0.761 65 P CB 0.494 32.145 31.700 -0.080 0.000 0.795 66 R N 2.028 122.419 120.500 -0.182 0.000 3.018 66 R HA 0.526 4.866 4.340 -0.000 0.000 0.243 66 R C -0.087 176.116 176.300 -0.162 0.000 1.315 66 R CA -0.894 55.075 56.100 -0.220 0.000 1.039 66 R CB 0.674 30.753 30.300 -0.367 0.000 1.315 66 R HN 0.074 nan 8.270 nan 0.000 0.492 67 N N -0.830 117.772 118.700 -0.162 0.000 2.445 67 N HA 0.040 4.780 4.740 -0.000 0.000 0.204 67 N C 0.481 175.940 175.510 -0.084 0.000 1.098 67 N CA 0.182 53.173 53.050 -0.099 0.000 0.859 67 N CB 0.068 38.508 38.487 -0.078 0.000 1.249 67 N HN 0.462 nan 8.380 nan 0.000 0.462 68 N N 1.386 120.005 118.700 -0.136 0.000 2.463 68 N HA 0.098 4.838 4.740 -0.000 0.000 0.181 68 N C 1.214 176.672 175.510 -0.086 0.000 1.078 68 N CA -0.004 52.987 53.050 -0.098 0.000 0.902 68 N CB 0.539 38.942 38.487 -0.139 0.000 0.970 68 N HN 0.149 nan 8.380 nan 0.000 0.451 69 L N -0.731 120.398 121.223 -0.156 0.000 5.146 69 L HA -0.347 3.993 4.340 -0.000 0.000 0.452 69 L C -0.267 176.547 176.870 -0.094 0.000 1.055 69 L CA 1.315 56.066 54.840 -0.147 0.000 0.960 69 L CB -0.406 41.635 42.059 -0.030 0.000 1.736 69 L HN 0.234 nan 8.230 nan 0.000 0.812 70 N N -0.969 117.699 118.700 -0.054 0.000 2.600 70 N HA 0.195 4.935 4.740 -0.000 0.000 0.246 70 N C -2.677 172.857 175.510 0.039 0.000 1.454 70 N CA -0.436 52.684 53.050 0.117 0.000 1.120 70 N CB 0.602 39.226 38.487 0.228 0.000 1.478 70 N HN 0.114 nan 8.380 nan 0.000 0.541 71 P HA 0.213 nan 4.420 nan 0.000 0.269 71 P C 0.431 177.714 177.300 -0.029 0.000 1.215 71 P CA -0.136 62.860 63.100 -0.174 0.000 0.780 71 P CB 1.172 32.629 31.700 -0.406 0.000 0.898 72 R N 0.127 120.643 120.500 0.026 0.000 2.280 72 R HA 0.115 4.455 4.340 -0.000 0.000 0.195 72 R C 0.790 177.181 176.300 0.153 0.000 0.935 72 R CA 0.362 56.530 56.100 0.114 0.000 1.033 72 R CB -0.183 30.151 30.300 0.057 0.000 0.964 72 R HN 0.412 nan 8.270 nan 0.000 0.489 73 S N 0.885 116.642 115.700 0.094 0.000 2.130 73 S HA 0.239 4.709 4.470 -0.000 0.000 0.165 73 S C -0.997 173.680 174.600 0.128 0.000 1.677 73 S CA -0.770 57.504 58.200 0.122 0.000 1.227 73 S CB -0.073 63.162 63.200 0.058 0.000 1.115 73 S HN 0.141 nan 8.310 nan 0.000 0.452 74 W N 3.694 125.004 121.300 0.016 0.000 2.293 74 W HA 0.199 4.859 4.660 -0.000 0.000 0.342 74 W C -2.080 174.436 176.519 -0.004 0.000 1.274 74 W CA -0.820 56.525 57.345 0.000 0.000 1.290 74 W CB -0.336 29.128 29.460 0.007 0.000 1.176 74 W HN 0.393 nan 8.180 nan 0.000 0.570 75 P HA 0.096 nan 4.420 nan 0.000 0.272 75 P C 0.080 177.455 177.300 0.126 0.000 1.230 75 P CA 0.016 63.175 63.100 0.099 0.000 0.788 75 P CB 0.727 32.453 31.700 0.043 0.000 0.949 76 A N 1.451 124.320 122.820 0.083 0.000 2.259 76 A HA 0.263 4.583 4.320 -0.000 0.000 0.208 76 A C 1.503 179.129 177.584 0.069 0.000 1.201 76 A CA 1.062 53.144 52.037 0.076 0.000 0.824 76 A CB -1.016 18.018 19.000 0.056 0.000 0.838 76 A HN 0.505 nan 8.150 nan 0.000 0.485 77 A N -1.155 121.705 122.820 0.067 0.000 2.430 77 A HA 0.573 4.893 4.320 -0.000 0.000 0.243 77 A C 1.354 178.974 177.584 0.061 0.000 1.254 77 A CA 0.118 52.188 52.037 0.056 0.000 0.914 77 A CB 0.005 19.026 19.000 0.035 0.000 0.998 77 A HN 0.405 nan 8.150 nan 0.000 0.515 78 L N -1.352 119.923 121.223 0.086 0.000 2.666 78 L HA 0.195 4.535 4.340 -0.000 0.000 0.184 78 L C 0.420 177.297 176.870 0.012 0.000 1.092 78 L CA -0.008 54.875 54.840 0.073 0.000 0.857 78 L CB -0.574 41.604 42.059 0.198 0.000 1.281 78 L HN -0.026 nan 8.230 nan 0.000 0.489 79 V N 1.354 121.302 119.914 0.058 0.000 2.752 79 V HA -0.197 3.923 4.120 -0.000 0.000 0.306 79 V C -0.128 176.018 176.094 0.086 0.000 1.099 79 V CA 0.297 62.593 62.300 -0.008 0.000 1.240 79 V CB -0.525 31.315 31.823 0.028 0.000 0.887 79 V HN 0.055 nan 8.190 nan 0.000 0.499 80 Y N 4.361 124.633 120.300 -0.047 0.000 2.393 80 Y HA 0.309 4.859 4.550 -0.000 0.000 0.338 80 Y C 0.708 176.594 175.900 -0.024 0.000 1.029 80 Y CA -1.019 57.062 58.100 -0.032 0.000 1.239 80 Y CB 0.731 39.166 38.460 -0.043 0.000 1.170 80 Y HN 0.670 nan 8.280 nan 0.000 0.515 81 Q N 2.935 122.817 119.800 0.136 0.000 2.325 81 Q HA 0.362 4.702 4.340 -0.000 0.000 0.262 81 Q C -0.446 175.543 176.000 -0.019 0.000 0.968 81 Q CA -0.887 54.943 55.803 0.046 0.000 0.877 81 Q CB 1.696 30.461 28.738 0.045 0.000 1.253 81 Q HN 0.531 nan 8.270 nan 0.000 0.448 82 E N 1.339 121.525 120.200 -0.024 0.000 2.508 82 E HA -0.014 4.336 4.350 -0.000 0.000 0.266 82 E C -0.519 176.052 176.600 -0.048 0.000 1.010 82 E CA 0.429 56.800 56.400 -0.048 0.000 0.955 82 E CB 0.394 30.076 29.700 -0.029 0.000 0.946 82 E HN 0.454 nan 8.360 nan 0.000 0.454 83 S N 2.980 118.643 115.700 -0.062 0.000 2.150 83 S HA 0.227 4.697 4.470 -0.000 0.000 0.171 83 S C -2.315 172.262 174.600 -0.039 0.000 1.620 83 S CA -1.061 57.109 58.200 -0.050 0.000 1.190 83 S CB 0.619 63.780 63.200 -0.065 0.000 1.102 83 S HN 0.297 nan 8.310 nan 0.000 0.464 84 P HA 0.331 nan 4.420 nan 0.000 0.279 84 P C -0.503 176.786 177.300 -0.019 0.000 1.318 84 P CA -0.157 62.929 63.100 -0.023 0.000 0.819 84 P CB 0.448 32.137 31.700 -0.017 0.000 0.927 85 A N 6.019 128.827 122.820 -0.020 0.000 2.515 85 A HA 0.295 4.615 4.320 -0.000 0.000 0.263 85 A C -1.771 175.805 177.584 -0.013 0.000 1.096 85 A CA -0.960 51.067 52.037 -0.016 0.000 0.769 85 A CB -0.924 18.066 19.000 -0.017 0.000 1.040 85 A HN 0.395 nan 8.150 nan 0.000 0.505 86 P HA 0.059 nan 4.420 nan 0.000 0.261 86 P C -0.182 177.113 177.300 -0.008 0.000 1.173 86 P CA 0.705 63.800 63.100 -0.008 0.000 0.760 86 P CB 0.295 31.991 31.700 -0.007 0.000 0.783 87 T N 3.104 117.654 114.554 -0.007 0.000 2.738 87 T HA 0.217 4.567 4.350 -0.000 0.000 0.298 87 T C 0.142 174.838 174.700 -0.006 0.000 0.962 87 T CA -0.283 61.813 62.100 -0.007 0.000 0.972 87 T CB -0.137 68.727 68.868 -0.007 0.000 0.928 87 T HN 0.220 nan 8.240 nan 0.000 0.474 88 T N 4.506 119.057 114.554 -0.005 0.000 2.776 88 T HA 0.389 4.739 4.350 -0.000 0.000 0.292 88 T C 0.745 175.442 174.700 -0.004 0.000 0.921 88 T CA -0.617 61.480 62.100 -0.004 0.000 1.038 88 T CB -0.294 68.572 68.868 -0.004 0.000 0.910 88 T HN 0.520 nan 8.240 nan 0.000 0.536 89 V N 1.667 121.579 119.914 -0.004 0.000 3.177 89 V HA 0.864 4.984 4.120 -0.000 0.000 0.319 89 V C -0.052 176.040 176.094 -0.004 0.000 1.125 89 V CA -0.959 61.338 62.300 -0.004 0.000 1.029 89 V CB 1.538 33.358 31.823 -0.004 0.000 1.119 89 V HN 0.462 nan 8.190 nan 0.000 0.452 90 V N 0.984 120.896 119.914 -0.003 0.000 2.994 90 V HA 0.488 4.608 4.120 -0.000 0.000 0.318 90 V C -0.443 175.647 176.094 -0.005 0.000 1.085 90 V CA -0.761 61.537 62.300 -0.003 0.000 0.998 90 V CB 1.807 33.629 31.823 -0.001 0.000 1.063 90 V HN 0.714 nan 8.190 nan 0.000 0.447 91 L N 3.573 124.792 121.223 -0.007 0.000 2.314 91 L HA 0.374 4.714 4.340 -0.000 0.000 0.275 91 L C -2.294 174.568 176.870 -0.014 0.000 1.068 91 L CA -1.531 53.302 54.840 -0.012 0.000 0.894 91 L CB 0.255 42.305 42.059 -0.015 0.000 1.275 91 L HN 0.463 nan 8.230 nan 0.000 0.432 92 P HA 0.184 nan 4.420 nan 0.000 0.244 92 P C -0.269 177.015 177.300 -0.027 0.000 1.723 92 P CA 0.191 63.285 63.100 -0.011 0.000 1.110 92 P CB 0.199 31.896 31.700 -0.005 0.000 1.972 93 R N 1.196 121.672 120.500 -0.040 0.000 5.583 93 R HA 0.041 4.381 4.340 -0.000 0.000 0.288 93 R C -1.360 174.892 176.300 -0.080 0.000 0.790 93 R CA -0.450 55.603 56.100 -0.079 0.000 1.448 93 R CB -0.276 29.976 30.300 -0.079 0.000 1.351 93 R HN 0.233 nan 8.270 nan 0.000 0.666 94 D N 1.211 121.551 120.400 -0.100 0.000 2.304 94 D HA 0.427 5.067 4.640 -0.000 0.000 0.247 94 D C 0.558 176.801 176.300 -0.095 0.000 1.089 94 D CA 0.072 54.025 54.000 -0.077 0.000 0.910 94 D CB 1.632 42.399 40.800 -0.054 0.000 1.199 94 D HN 0.551 nan 8.370 nan 0.000 0.426 95 A N 2.472 125.255 122.820 -0.062 0.000 2.460 95 A HA 0.043 4.363 4.320 -0.000 0.000 0.258 95 A C 1.115 178.673 177.584 -0.044 0.000 1.300 95 A CA 0.087 52.089 52.037 -0.057 0.000 0.913 95 A CB -0.156 18.820 19.000 -0.041 0.000 1.031 95 A HN 0.577 nan 8.150 nan 0.000 0.512 96 Q N -2.456 117.320 119.800 -0.041 0.000 2.179 96 Q HA 0.485 4.825 4.340 -0.000 0.000 0.244 96 Q C 1.189 177.183 176.000 -0.010 0.000 0.808 96 Q CA 0.863 56.654 55.803 -0.019 0.000 0.955 96 Q CB 0.168 28.902 28.738 -0.007 0.000 1.141 96 Q HN 0.268 nan 8.270 nan 0.000 0.485 97 A N 0.682 123.482 122.820 -0.032 0.000 2.140 97 A HA 0.158 4.478 4.320 -0.000 0.000 0.209 97 A C 1.605 179.160 177.584 -0.048 0.000 1.181 97 A CA 0.421 52.462 52.037 0.007 0.000 0.824 97 A CB 0.097 19.123 19.000 0.043 0.000 0.879 97 A HN 0.365 nan 8.150 nan 0.000 0.480 98 E N 0.106 120.211 120.200 -0.158 0.000 2.250 98 E HA -0.051 4.299 4.350 -0.000 0.000 0.192 98 E C 1.879 178.443 176.600 -0.059 0.000 0.986 98 E CA 1.075 57.368 56.400 -0.178 0.000 0.849 98 E CB 0.074 29.630 29.700 -0.239 0.000 0.797 98 E HN 0.557 nan 8.360 nan 0.000 0.482 99 V N -1.114 118.777 119.914 -0.039 0.000 2.871 99 V HA -0.111 4.009 4.120 -0.000 0.000 0.256 99 V C 1.747 177.845 176.094 0.007 0.000 1.082 99 V CA 1.178 63.468 62.300 -0.016 0.000 1.105 99 V CB -0.250 31.564 31.823 -0.016 0.000 0.713 99 V HN 0.107 nan 8.190 nan 0.000 0.473 100 Q N -1.013 118.799 119.800 0.021 0.000 2.408 100 Q HA 0.200 4.540 4.340 -0.000 0.000 0.205 100 Q C 1.909 177.943 176.000 0.057 0.000 0.919 100 Q CA 0.590 56.416 55.803 0.037 0.000 0.932 100 Q CB 0.341 29.105 28.738 0.043 0.000 1.058 100 Q HN 0.534 nan 8.270 nan 0.000 0.517 101 M N -0.821 118.825 119.600 0.076 0.000 2.412 101 M HA 0.012 4.492 4.480 -0.000 0.000 0.263 101 M C 2.018 178.360 176.300 0.070 0.000 1.122 101 M CA 1.203 56.568 55.300 0.108 0.000 1.179 101 M CB -0.842 31.890 32.600 0.220 0.000 1.335 101 M HN -0.013 nan 8.290 nan 0.000 0.465 102 T N 1.829 116.411 114.554 0.047 0.000 2.746 102 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 102 T C 1.485 176.200 174.700 0.023 0.000 1.039 102 T CA 1.420 63.538 62.100 0.030 0.000 1.142 102 T CB -0.294 68.581 68.868 0.012 0.000 0.866 102 T HN 0.278 nan 8.240 nan 0.000 0.444 103 N N 1.444 120.156 118.700 0.020 0.000 2.453 103 N HA 0.029 4.769 4.740 -0.000 0.000 0.183 103 N C 2.122 177.643 175.510 0.018 0.000 1.041 103 N CA 1.096 54.156 53.050 0.016 0.000 0.900 103 N CB -0.546 37.949 38.487 0.013 0.000 0.961 103 N HN 0.549 nan 8.380 nan 0.000 0.443 104 S N -0.443 115.272 115.700 0.025 0.000 2.377 104 S HA 0.317 4.787 4.470 -0.000 0.000 0.223 104 S C 1.642 176.254 174.600 0.020 0.000 1.030 104 S CA 1.485 59.699 58.200 0.024 0.000 0.970 104 S CB -0.004 63.214 63.200 0.030 0.000 0.830 104 S HN 0.367 nan 8.310 nan 0.000 0.473 105 G N -1.125 107.689 108.800 0.024 0.000 2.367 105 G HA2 0.302 4.262 3.960 -0.000 0.000 0.181 105 G HA3 0.302 4.262 3.960 -0.000 0.000 0.181 105 G C 0.218 175.132 174.900 0.024 0.000 1.000 105 G CA 0.079 45.191 45.100 0.020 0.000 0.693 105 G HN 1.384 nan 8.290 nan 0.000 0.480 106 A N 1.185 124.024 122.820 0.031 0.000 2.310 106 A HA 0.670 4.990 4.320 -0.000 0.000 0.300 106 A C 0.520 178.134 177.584 0.051 0.000 1.269 106 A CA -0.027 52.031 52.037 0.035 0.000 0.909 106 A CB 0.176 19.195 19.000 0.033 0.000 1.144 106 A HN 0.436 nan 8.150 nan 0.000 0.540 107 Q N 1.189 121.014 119.800 0.042 0.000 2.311 107 Q HA 0.324 4.664 4.340 -0.000 0.000 0.272 107 Q C -0.397 175.648 176.000 0.075 0.000 1.012 107 Q CA -0.169 55.664 55.803 0.049 0.000 0.891 107 Q CB 0.660 29.418 28.738 0.034 0.000 1.201 107 Q HN 0.709 nan 8.270 nan 0.000 0.391 108 L N -0.339 120.944 121.223 0.101 0.000 2.375 108 L HA 0.850 5.190 4.340 -0.000 0.000 0.268 108 L C -0.463 176.476 176.870 0.114 0.000 1.058 108 L CA -0.766 54.173 54.840 0.165 0.000 0.803 108 L CB 1.149 43.350 42.059 0.236 0.000 1.212 108 L HN 0.486 nan 8.230 nan 0.000 0.451 109 A N 1.085 123.987 122.820 0.136 0.000 2.545 109 A HA 0.744 5.064 4.320 -0.000 0.000 0.300 109 A C 0.332 177.975 177.584 0.098 0.000 1.252 109 A CA -0.101 51.988 52.037 0.087 0.000 0.753 109 A CB -0.069 18.967 19.000 0.060 0.000 1.144 109 A HN 1.094 nan 8.150 nan 0.000 0.457 160 P HA 0.287 nan 4.420 nan 0.000 0.231 160 P C 0.020 177.483 177.300 0.272 0.000 1.168 160 P CA 1.031 64.288 63.100 0.262 0.000 0.779 160 P CB 0.577 32.461 31.700 0.306 0.000 0.844 161 S N -3.807 111.965 115.700 0.121 0.000 2.524 161 S HA -0.218 4.252 4.470 -0.000 0.000 0.254 161 S C 1.035 175.586 174.600 -0.083 0.000 1.258 161 S CA 0.803 58.987 58.200 -0.027 0.000 1.448 161 S CB -1.904 61.216 63.200 -0.133 0.000 1.806 161 S HN 0.122 nan 8.310 nan 0.000 0.630 162 F N 1.355 121.305 119.950 -0.001 0.000 2.049 162 F HA 0.200 4.727 4.527 -0.000 0.000 0.288 162 F C 1.740 177.540 175.800 -0.001 0.000 1.141 162 F CA 1.457 59.457 58.000 -0.001 0.000 1.165 162 F CB -0.368 38.631 39.000 -0.001 0.000 1.012 162 F HN 0.164 nan 8.300 nan 0.000 0.475 163 T N 0.528 115.217 114.554 0.225 0.000 2.885 163 T HA 0.289 4.639 4.350 -0.000 0.000 0.285 163 T C -1.904 172.843 174.700 0.077 0.000 1.019 163 T CA -1.025 61.143 62.100 0.113 0.000 1.010 163 T CB 1.925 70.846 68.868 0.088 0.000 1.022 163 T HN -0.188 nan 8.240 nan 0.000 0.466 164 P HA 0.166 nan 4.420 nan 0.000 0.231 164 P C 0.393 177.710 177.300 0.029 0.000 1.168 164 P CA 0.241 63.362 63.100 0.034 0.000 0.779 164 P CB 0.352 32.066 31.700 0.024 0.000 0.844 165 R N 0.507 121.024 120.500 0.029 0.000 2.694 165 R HA 0.244 4.584 4.340 -0.000 0.000 0.268 165 R C 0.373 176.684 176.300 0.019 0.000 1.061 165 R CA 0.262 56.374 56.100 0.020 0.000 1.133 165 R CB 0.289 30.599 30.300 0.017 0.000 1.020 165 R HN 0.166 nan 8.270 nan 0.000 0.475 166 Q N 0.625 120.433 119.800 0.012 0.000 2.337 166 Q HA 0.461 4.801 4.340 -0.000 0.000 0.270 166 Q C -1.601 174.401 176.000 0.004 0.000 1.043 166 Q CA -0.519 55.289 55.803 0.009 0.000 0.794 166 Q CB 2.175 30.919 28.738 0.009 0.000 1.281 166 Q HN 0.744 nan 8.270 nan 0.000 0.446 167 A N 4.676 127.496 122.820 0.001 0.000 2.309 167 A HA 0.742 5.062 4.320 -0.000 0.000 0.298 167 A C -0.750 176.833 177.584 -0.003 0.000 1.165 167 A CA -0.357 51.678 52.037 -0.003 0.000 0.821 167 A CB 0.427 19.422 19.000 -0.008 0.000 1.102 167 A HN 0.763 nan 8.150 nan 0.000 0.500 168 I N 2.527 123.096 120.570 -0.003 0.000 2.586 168 I HA 0.376 4.546 4.170 -0.000 0.000 0.288 168 I C -1.184 174.931 176.117 -0.003 0.000 1.147 168 I CA -0.403 60.895 61.300 -0.003 0.000 1.047 168 I CB 1.983 39.982 38.000 -0.001 0.000 1.244 168 I HN 0.693 nan 8.210 nan 0.000 0.429 169 L N 5.265 126.486 121.223 -0.004 0.000 2.436 169 L HA 0.682 5.022 4.340 -0.000 0.000 0.268 169 L C -0.477 176.391 176.870 -0.004 0.000 0.974 169 L CA 0.118 54.955 54.840 -0.004 0.000 0.826 169 L CB 2.296 44.352 42.059 -0.005 0.000 1.291 169 L HN 0.498 nan 8.230 nan 0.000 0.406 170 T N 4.339 118.891 114.554 -0.004 0.000 2.828 170 T HA 0.570 4.920 4.350 -0.000 0.000 0.290 170 T C -0.288 174.410 174.700 -0.004 0.000 1.019 170 T CA -0.249 61.849 62.100 -0.004 0.000 1.031 170 T CB 0.822 69.688 68.868 -0.004 0.000 1.001 170 T HN 0.540 nan 8.240 nan 0.000 0.531 171 L N 1.825 123.045 121.223 -0.005 0.000 2.491 171 L HA 0.291 4.631 4.340 -0.000 0.000 0.267 171 L C -0.135 176.732 176.870 -0.005 0.000 0.971 171 L CA -0.656 54.181 54.840 -0.005 0.000 0.857 171 L CB 1.876 43.932 42.059 -0.005 0.000 1.226 171 L HN 0.616 nan 8.230 nan 0.000 0.408 172 Q N 1.927 121.725 119.800 -0.004 0.000 2.359 172 Q HA 0.076 4.416 4.340 -0.000 0.000 0.249 172 Q C 0.781 176.778 176.000 -0.004 0.000 1.181 172 Q CA -0.146 55.654 55.803 -0.004 0.000 0.897 172 Q CB 0.852 29.588 28.738 -0.003 0.000 1.424 172 Q HN 0.579 nan 8.270 nan 0.000 0.478 173 T N 0.141 114.691 114.554 -0.006 0.000 2.915 173 T HA -0.064 4.286 4.350 -0.000 0.000 0.269 173 T C 0.677 175.374 174.700 -0.006 0.000 1.071 173 T CA 0.436 62.533 62.100 -0.006 0.000 1.132 173 T CB 0.221 69.084 68.868 -0.008 0.000 0.878 173 T HN 0.390 nan 8.240 nan 0.000 0.479 174 S N 2.894 118.591 115.700 -0.006 0.000 2.544 174 S HA 0.180 4.650 4.470 -0.000 0.000 0.290 174 S C 0.710 175.310 174.600 -0.001 0.000 1.276 174 S CA -0.647 57.550 58.200 -0.005 0.000 1.075 174 S CB 0.315 63.512 63.200 -0.005 0.000 0.849 174 S HN 0.624 nan 8.310 nan 0.000 0.494 175 S N 3.504 119.204 115.700 0.000 0.000 2.566 175 S HA 0.094 4.564 4.470 -0.000 0.000 0.280 175 S C 1.299 175.902 174.600 0.005 0.000 1.343 175 S CA -0.629 57.573 58.200 0.003 0.000 1.036 175 S CB 0.564 63.767 63.200 0.005 0.000 0.866 175 S HN 0.590 nan 8.310 nan 0.000 0.526 176 S N 1.440 117.143 115.700 0.005 0.000 2.361 176 S HA -0.043 4.427 4.470 -0.000 0.000 0.214 176 S C 0.587 175.192 174.600 0.009 0.000 1.034 176 S CA 0.881 59.085 58.200 0.006 0.000 1.025 176 S CB -0.417 62.786 63.200 0.005 0.000 0.996 176 S HN 0.791 nan 8.310 nan 0.000 0.422 177 E N 2.283 122.490 120.200 0.011 0.000 2.115 177 E HA 0.380 4.730 4.350 -0.000 0.000 0.282 177 E C -2.573 174.037 176.600 0.017 0.000 0.987 177 E CA -2.205 54.204 56.400 0.014 0.000 0.797 177 E CB 0.550 30.258 29.700 0.014 0.000 1.086 177 E HN 0.188 nan 8.360 nan 0.000 0.397 178 P HA 0.006 nan 4.420 nan 0.000 0.265 178 P C -0.034 177.285 177.300 0.030 0.000 1.187 178 P CA 0.208 63.324 63.100 0.026 0.000 0.766 178 P CB 0.555 32.274 31.700 0.032 0.000 0.820 179 R N 1.355 121.873 120.500 0.031 0.000 2.643 179 R HA 0.365 4.705 4.340 -0.000 0.000 0.270 179 R C 0.014 176.341 176.300 0.045 0.000 1.061 179 R CA 0.137 56.256 56.100 0.033 0.000 1.107 179 R CB 0.302 30.619 30.300 0.028 0.000 0.999 179 R HN 0.560 nan 8.270 nan 0.000 0.460 180 S N 0.372 116.102 115.700 0.049 0.000 2.779 180 S HA 0.698 5.168 4.470 -0.000 0.000 0.293 180 S C -0.168 174.478 174.600 0.078 0.000 1.150 180 S CA -0.375 57.867 58.200 0.070 0.000 1.057 180 S CB 2.070 65.311 63.200 0.068 0.000 1.021 180 S HN 0.864 nan 8.310 nan 0.000 0.485 181 G N 2.051 110.908 108.800 0.095 0.000 2.818 181 G HA2 0.688 4.648 3.960 -0.000 0.000 0.109 181 G HA3 0.688 4.648 3.960 -0.000 0.000 0.109 181 G C 0.064 175.035 174.900 0.117 0.000 1.206 181 G CA 0.018 45.180 45.100 0.104 0.000 1.243 181 G HN 1.060 nan 8.290 nan 0.000 0.609 182 G N -0.721 108.109 108.800 0.050 0.000 2.557 182 G HA2 0.558 4.518 3.960 -0.000 0.000 0.292 182 G HA3 0.558 4.518 3.960 -0.000 0.000 0.292 182 G C -0.198 174.584 174.900 -0.197 0.000 1.237 182 G CA -0.608 44.475 45.100 -0.028 0.000 0.978 182 G HN 0.549 nan 8.290 nan 0.000 0.498 183 I N -0.238 120.163 120.570 -0.282 0.000 2.934 183 I HA 0.397 4.567 4.170 -0.000 0.000 0.315 183 I C 1.438 177.527 176.117 -0.046 0.000 0.997 183 I CA -0.482 60.648 61.300 -0.284 0.000 1.184 183 I CB 1.564 39.325 38.000 -0.398 0.000 1.400 183 I HN 0.592 nan 8.210 nan 0.000 0.549 184 G N 1.002 109.764 108.800 -0.063 0.000 2.582 184 G HA2 0.225 4.185 3.960 -0.000 0.000 0.232 184 G HA3 0.225 4.185 3.960 -0.000 0.000 0.232 184 G C 0.591 175.373 174.900 -0.197 0.000 1.458 184 G CA 0.021 45.098 45.100 -0.039 0.000 1.062 184 G HN 0.579 nan 8.290 nan 0.000 0.566 185 T N -0.092 114.324 114.554 -0.231 0.000 2.925 185 T HA 0.055 4.405 4.350 -0.000 0.000 0.245 185 T C 2.557 177.150 174.700 -0.179 0.000 1.025 185 T CA 0.483 62.338 62.100 -0.408 0.000 1.149 185 T CB -0.324 68.391 68.868 -0.255 0.000 0.866 185 T HN 0.166 nan 8.240 nan 0.000 0.437 186 L N 1.053 122.230 121.223 -0.077 0.000 2.056 186 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 186 L C 2.848 179.712 176.870 -0.011 0.000 1.078 186 L CA 1.334 56.162 54.840 -0.020 0.000 0.749 186 L CB -0.495 41.574 42.059 0.016 0.000 0.901 186 L HN 0.298 nan 8.230 nan 0.000 0.433 187 Q N -0.465 119.322 119.800 -0.022 0.000 2.224 187 Q HA -0.224 4.116 4.340 -0.000 0.000 0.203 187 Q C 2.090 178.047 176.000 -0.072 0.000 0.970 187 Q CA 1.333 57.087 55.803 -0.082 0.000 0.865 187 Q CB -0.013 28.638 28.738 -0.145 0.000 0.922 187 Q HN 0.432 nan 8.270 nan 0.000 0.445 188 F N 0.136 119.976 119.950 -0.184 0.000 2.325 188 F HA -0.025 4.502 4.527 -0.000 0.000 0.299 188 F C 1.458 177.223 175.800 -0.059 0.000 1.090 188 F CA 0.853 58.780 58.000 -0.122 0.000 1.392 188 F CB 0.183 39.029 39.000 -0.257 0.000 1.053 188 F HN 0.049 nan 8.300 nan 0.000 0.521 189 I N -0.248 120.313 120.570 -0.016 0.000 2.617 189 I HA -0.175 3.995 4.170 -0.000 0.000 0.256 189 I C 1.826 177.892 176.117 -0.085 0.000 1.167 189 I CA 1.110 62.386 61.300 -0.041 0.000 1.469 189 I CB -0.409 37.596 38.000 0.008 0.000 1.098 189 I HN 0.152 nan 8.210 nan 0.000 0.436 190 E N 0.339 120.483 120.200 -0.093 0.000 2.190 190 E HA 0.038 4.388 4.350 -0.000 0.000 0.191 190 E C 0.738 177.257 176.600 -0.136 0.000 0.978 190 E CA 0.413 56.757 56.400 -0.094 0.000 0.839 190 E CB 0.328 29.977 29.700 -0.084 0.000 0.787 190 E HN 0.470 nan 8.360 nan 0.000 0.473 191 E N -0.404 119.683 120.200 -0.189 0.000 2.285 191 E HA 0.217 4.567 4.350 -0.000 0.000 0.254 191 E C -0.754 175.673 176.600 -0.289 0.000 1.011 191 E CA -0.747 55.517 56.400 -0.226 0.000 0.873 191 E CB 0.864 30.436 29.700 -0.213 0.000 1.229 191 E HN -0.095 nan 8.360 nan 0.000 0.422 192 F N -0.441 119.251 119.950 -0.430 0.000 3.074 192 F HA -0.196 4.331 4.527 -0.000 0.000 0.287 192 F C -0.260 175.164 175.800 -0.625 0.000 0.932 192 F CA 0.017 57.573 58.000 -0.741 0.000 0.995 192 F CB -1.717 36.670 39.000 -1.021 0.000 0.966 192 F HN 0.056 nan 8.300 nan 0.000 0.721 193 V N 1.185 120.985 119.914 -0.190 0.000 2.637 193 V HA 0.110 4.230 4.120 -0.000 0.000 0.296 193 V C -1.494 174.687 176.094 0.145 0.000 1.046 193 V CA -1.177 61.110 62.300 -0.022 0.000 1.066 193 V CB 0.602 32.418 31.823 -0.011 0.000 0.968 193 V HN -0.044 nan 8.190 nan 0.000 0.483 194 P HA 0.102 nan 4.420 nan 0.000 0.263 194 P C -0.410 177.095 177.300 0.342 0.000 1.345 194 P CA 0.385 63.768 63.100 0.473 0.000 1.119 194 P CB -0.007 31.918 31.700 0.375 0.000 1.363 195 S N 1.987 117.904 115.700 0.362 0.000 2.513 195 S HA 0.252 4.722 4.470 -0.000 0.000 0.276 195 S C 0.606 175.395 174.600 0.316 0.000 1.254 195 S CA -0.772 57.597 58.200 0.282 0.000 1.053 195 S CB 0.508 63.849 63.200 0.236 0.000 0.958 195 S HN 0.249 nan 8.310 nan 0.000 0.491 196 V N 2.917 123.022 119.914 0.318 0.000 2.740 196 V HA 0.081 4.201 4.120 -0.000 0.000 0.303 196 V C 0.712 177.112 176.094 0.510 0.000 1.054 196 V CA 0.013 62.522 62.300 0.350 0.000 1.106 196 V CB -0.349 31.633 31.823 0.265 0.000 0.957 196 V HN 0.995 nan 8.190 nan 0.000 0.486 197 Y N 1.817 122.284 120.300 0.279 0.000 2.397 197 Y HA 0.045 4.595 4.550 -0.000 0.000 0.292 197 Y C 1.645 177.763 175.900 0.363 0.000 1.115 197 Y CA 0.664 58.905 58.100 0.236 0.000 1.208 197 Y CB 0.191 38.715 38.460 0.108 0.000 1.046 197 Y HN 0.766 nan 8.280 nan 0.000 0.552 198 F N -1.083 118.977 119.950 0.183 0.000 2.658 198 F HA -0.370 4.157 4.527 -0.000 0.000 0.528 198 F C -0.270 175.539 175.800 0.015 0.000 0.527 198 F CA 1.135 59.180 58.000 0.076 0.000 0.927 198 F CB -1.128 37.902 39.000 0.051 0.000 1.675 198 F HN 0.077 nan 8.300 nan 0.000 0.263 199 N N 0.607 119.373 118.700 0.109 0.000 2.577 199 N HA 0.272 5.012 4.740 -0.000 0.000 0.275 199 N C -2.874 172.584 175.510 -0.086 0.000 1.091 199 N CA -1.089 51.942 53.050 -0.031 0.000 0.843 199 N CB 1.820 40.239 38.487 -0.114 0.000 1.295 199 N HN -0.159 nan 8.380 nan 0.000 0.530 200 P HA 0.131 nan 4.420 nan 0.000 0.275 200 P C 0.051 177.468 177.300 0.195 0.000 1.276 200 P CA -0.085 63.106 63.100 0.152 0.000 0.782 200 P CB -0.080 31.699 31.700 0.132 0.000 0.851 201 F N 1.503 121.464 119.950 0.020 0.000 2.829 201 F HA -0.261 4.266 4.527 -0.000 0.000 0.237 201 F C -0.670 175.128 175.800 -0.003 0.000 1.017 201 F CA 0.858 58.879 58.000 0.034 0.000 0.882 201 F CB -1.294 37.744 39.000 0.064 0.000 0.795 201 F HN 0.197 nan 8.300 nan 0.000 0.848 202 S N 1.027 116.679 115.700 -0.080 0.000 2.605 202 S HA 0.855 5.325 4.470 -0.000 0.000 0.308 202 S C 0.383 174.898 174.600 -0.142 0.000 1.113 202 S CA -0.320 57.837 58.200 -0.072 0.000 1.049 202 S CB 1.702 64.878 63.200 -0.041 0.000 1.001 202 S HN 1.129 nan 8.310 nan 0.000 0.480 203 G N 3.297 112.024 108.800 -0.121 0.000 2.250 203 G HA2 0.131 4.091 3.960 -0.000 0.000 0.252 203 G HA3 0.131 4.091 3.960 -0.000 0.000 0.252 203 G C -3.189 171.620 174.900 -0.151 0.000 1.325 203 G CA -0.855 44.170 45.100 -0.126 0.000 1.091 203 G HN 0.645 nan 8.290 nan 0.000 0.476 204 P HA 0.450 nan 4.420 nan 0.000 0.279 204 P C -2.030 175.053 177.300 -0.361 0.000 1.252 204 P CA -1.203 61.782 63.100 -0.191 0.000 0.811 204 P CB 1.429 33.053 31.700 -0.128 0.000 1.035 205 P HA -0.035 nan 4.420 nan 0.000 0.237 205 P C 1.329 177.924 177.300 -1.175 0.000 1.178 205 P CA 0.727 63.389 63.100 -0.730 0.000 0.766 205 P CB -0.137 31.355 31.700 -0.347 0.000 0.876 206 G N 0.393 108.786 108.800 -0.677 0.000 2.505 206 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.214 206 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.214 206 G C -0.075 174.434 174.900 -0.651 0.000 1.237 206 G CA 0.408 45.144 45.100 -0.606 0.000 0.802 206 G HN 0.362 nan 8.290 nan 0.000 0.549 207 H N 0.336 119.262 119.070 -0.239 0.000 2.787 207 H HA 0.502 5.058 4.556 -0.000 0.000 0.275 207 H C -0.957 174.416 175.328 0.075 0.000 1.183 207 H CA -0.674 55.370 56.048 -0.008 0.000 1.290 207 H CB 0.237 30.000 29.762 0.001 0.000 1.438 207 H HN 0.447 nan 8.280 nan 0.000 0.487 208 Y N 0.816 121.129 120.300 0.020 0.000 2.562 208 Y HA 0.368 4.918 4.550 -0.000 0.000 0.345 208 Y C -2.409 173.567 175.900 0.125 0.000 1.045 208 Y CA -4.052 54.034 58.100 -0.023 0.000 1.028 208 Y CB 0.360 38.654 38.460 -0.277 0.000 1.297 208 Y HN 0.270 nan 8.280 nan 0.000 0.463 209 P HA -0.383 nan 4.420 nan 0.000 0.227 209 P C 0.487 177.928 177.300 0.235 0.000 0.926 209 P CA 3.147 66.404 63.100 0.263 0.000 1.077 209 P CB 0.222 31.973 31.700 0.086 0.000 0.699 210 D N -3.205 117.093 120.400 -0.170 0.000 4.528 210 D HA -0.268 4.372 4.640 -0.000 0.000 0.253 210 D C 1.523 177.636 176.300 -0.312 0.000 0.519 210 D CA 2.202 55.934 54.000 -0.447 0.000 1.128 210 D CB -1.766 38.791 40.800 -0.404 0.000 0.662 210 D HN 0.326 nan 8.370 nan 0.000 0.364 211 Q N -0.313 119.412 119.800 -0.126 0.000 2.528 211 Q HA -0.155 4.185 4.340 -0.000 0.000 0.217 211 Q C 1.837 177.794 176.000 -0.072 0.000 0.988 211 Q CA 0.914 56.735 55.803 0.030 0.000 0.900 211 Q CB -0.422 28.367 28.738 0.085 0.000 0.947 211 Q HN 0.550 nan 8.270 nan 0.000 0.502 212 F N 0.386 120.272 119.950 -0.107 0.000 2.693 212 F HA 0.218 4.745 4.527 -0.000 0.000 0.303 212 F C 0.686 176.404 175.800 -0.137 0.000 1.143 212 F CA -0.037 57.836 58.000 -0.211 0.000 1.389 212 F CB 0.357 39.144 39.000 -0.355 0.000 1.060 212 F HN -0.079 nan 8.300 nan 0.000 0.535 213 I N 2.706 123.299 120.570 0.037 0.000 2.330 213 I HA 0.185 4.355 4.170 -0.000 0.000 0.289 213 I C -1.198 174.967 176.117 0.080 0.000 1.001 213 I CA -2.047 59.278 61.300 0.042 0.000 1.193 213 I CB 1.460 39.458 38.000 -0.003 0.000 1.345 213 I HN -0.168 nan 8.210 nan 0.000 0.461 214 P HA -0.201 nan 4.420 nan 0.000 0.218 214 P C -0.234 177.105 177.300 0.065 0.000 1.150 214 P CA 1.559 64.689 63.100 0.050 0.000 0.841 214 P CB -0.009 31.710 31.700 0.032 0.000 0.784 215 N N -0.119 118.625 118.700 0.074 0.000 2.707 215 N HA 0.355 5.095 4.740 -0.000 0.000 0.235 215 N C -1.022 174.595 175.510 0.178 0.000 1.028 215 N CA -0.361 52.732 53.050 0.073 0.000 0.906 215 N CB 0.785 39.280 38.487 0.013 0.000 1.131 215 N HN 0.060 nan 8.380 nan 0.000 0.509 216 F N 1.064 121.007 119.950 -0.012 0.000 2.911 216 F HA 0.196 4.723 4.527 -0.000 0.000 0.349 216 F C -1.366 174.437 175.800 0.005 0.000 1.222 216 F CA -0.838 57.159 58.000 -0.005 0.000 1.164 216 F CB 1.027 40.026 39.000 -0.001 0.000 1.454 216 F HN 0.083 nan 8.300 nan 0.000 0.616 217 D N 3.917 123.965 120.400 -0.586 0.000 2.399 217 D HA 0.470 5.110 4.640 -0.000 0.000 0.241 217 D C 1.042 176.820 176.300 -0.870 0.000 1.133 217 D CA 0.987 54.666 54.000 -0.534 0.000 0.890 217 D CB 1.751 42.366 40.800 -0.308 0.000 1.201 217 D HN 0.667 nan 8.370 nan 0.000 0.432 218 A N 1.793 124.347 122.820 -0.443 0.000 2.225 218 A HA 0.129 4.449 4.320 -0.000 0.000 0.215 218 A C 0.429 177.862 177.584 -0.252 0.000 1.164 218 A CA 0.883 52.738 52.037 -0.303 0.000 0.710 218 A CB -0.597 18.332 19.000 -0.118 0.000 0.780 218 A HN 0.418 nan 8.150 nan 0.000 0.473 219 V N -5.630 114.112 119.914 -0.287 0.000 2.932 219 V HA 0.714 4.834 4.120 -0.000 0.000 0.307 219 V C -0.550 175.458 176.094 -0.143 0.000 1.147 219 V CA -1.125 61.084 62.300 -0.152 0.000 0.951 219 V CB 1.274 33.047 31.823 -0.083 0.000 1.031 219 V HN 0.454 nan 8.190 nan 0.000 0.426 220 K N 0.955 121.325 120.400 -0.050 0.000 1.410 220 K HA -0.114 4.206 4.320 -0.000 0.000 0.826 220 K C -0.781 175.841 176.600 0.037 0.000 2.096 220 K CA 0.572 56.854 56.287 -0.008 0.000 1.397 220 K CB -0.716 31.767 32.500 -0.029 0.000 2.634 220 K HN 0.980 nan 8.250 nan 0.000 0.232 221 D N 0.204 120.641 120.400 0.062 0.000 2.478 221 D HA 0.231 4.871 4.640 -0.000 0.000 0.269 221 D C -0.269 176.089 176.300 0.095 0.000 1.232 221 D CA -0.253 53.821 54.000 0.123 0.000 1.059 221 D CB 0.561 41.418 40.800 0.095 0.000 1.104 221 D HN 0.376 nan 8.370 nan 0.000 0.566 222 S N -0.331 115.449 115.700 0.133 0.000 2.593 222 S HA 0.243 4.713 4.470 -0.000 0.000 0.300 222 S C 0.154 174.766 174.600 0.020 0.000 1.267 222 S CA -0.159 58.096 58.200 0.091 0.000 1.065 222 S CB 0.330 63.573 63.200 0.073 0.000 0.807 222 S HN 0.478 nan 8.310 nan 0.000 0.499 223 A N 3.100 125.913 122.820 -0.012 0.000 3.219 223 A HA 0.348 4.668 4.320 -0.000 0.000 0.314 223 A C -0.400 177.147 177.584 -0.062 0.000 1.081 223 A CA -0.699 51.317 52.037 -0.036 0.000 0.995 223 A CB 0.028 19.000 19.000 -0.047 0.000 1.067 223 A HN 0.641 nan 8.150 nan 0.000 0.533 224 D N 0.471 120.821 120.400 -0.084 0.000 2.389 224 D HA 0.416 5.056 4.640 -0.000 0.000 0.247 224 D C 1.336 177.553 176.300 -0.139 0.000 1.128 224 D CA 1.078 54.974 54.000 -0.173 0.000 0.884 224 D CB 1.702 42.357 40.800 -0.242 0.000 1.194 224 D HN 0.327 nan 8.370 nan 0.000 0.441 225 G N 1.993 110.697 108.800 -0.161 0.000 2.558 225 G HA2 0.063 4.023 3.960 -0.000 0.000 0.218 225 G HA3 0.063 4.023 3.960 -0.000 0.000 0.218 225 G C -0.025 174.925 174.900 0.084 0.000 1.567 225 G CA 0.175 45.256 45.100 -0.031 0.000 0.950 225 G HN 0.691 nan 8.290 nan 0.000 0.517 226 Y N 0.000 120.303 120.300 0.005 0.000 2.660 226 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 226 Y CA 0.000 58.102 58.100 0.004 0.000 1.940 226 Y CB 0.000 38.463 38.460 0.006 0.000 1.050 226 Y HN 0.000 nan 8.280 nan 0.000 0.758