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 2ap2_1_C DATA FIRST_RESID -2 DATA SEQUENCE FVRDIVMTQS PSSLTVTAGE KVTMScKSSQ SLLNSGNQKN YLTWYQQKPG DATA SEQUENCE QPPKLLIYWA STRESGVPDR FTGSGSGTDF TLTISSVQAE DLAVYYcQND DATA SEQUENCE YSYPLTFGAG TKLEP 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 -2 F HA 0.000 nan 4.527 nan 0.000 0.279 -2 F C 0.000 175.808 175.800 0.013 0.000 0.967 -2 F CA 0.000 58.006 58.000 0.010 0.000 1.383 -2 F CB 0.000 39.006 39.000 0.010 0.000 1.145 -1 V N 6.805 126.407 119.914 -0.521 0.000 2.370 -1 V HA 0.526 4.646 4.120 -0.000 0.000 0.283 -1 V C 0.330 176.079 176.094 -0.574 0.000 1.023 -1 V CA -0.722 61.347 62.300 -0.384 0.000 0.857 -1 V CB 1.560 33.262 31.823 -0.201 0.000 0.985 -1 V HN 0.634 nan 8.190 nan 0.000 0.443 0 R N 2.489 122.769 120.500 -0.367 0.000 2.543 0 R HA 0.214 4.554 4.340 -0.000 0.000 0.277 0 R C -0.725 175.489 176.300 -0.143 0.000 1.074 0 R CA -0.575 55.379 56.100 -0.244 0.000 1.076 0 R CB 0.540 30.817 30.300 -0.038 0.000 0.993 0 R HN 0.622 nan 8.270 nan 0.000 0.459 1 D N 2.461 122.801 120.400 -0.099 0.000 2.350 1 D HA 0.112 4.752 4.640 -0.000 0.000 0.249 1 D C 0.499 176.792 176.300 -0.012 0.000 1.119 1 D CA -0.156 53.816 54.000 -0.048 0.000 0.886 1 D CB 0.743 41.528 40.800 -0.026 0.000 1.195 1 D HN 0.293 nan 8.370 nan 0.000 0.437 2 I N 1.781 122.348 120.570 -0.005 0.000 2.828 2 I HA -0.113 4.057 4.170 -0.000 0.000 0.292 2 I C 0.155 176.281 176.117 0.015 0.000 1.206 2 I CA 0.277 61.583 61.300 0.010 0.000 1.420 2 I CB 0.169 38.178 38.000 0.014 0.000 1.368 2 I HN -0.065 nan 8.210 nan 0.000 0.556 3 V N 8.069 128.000 119.914 0.027 0.000 2.427 3 V HA 0.349 4.469 4.120 -0.000 0.000 0.286 3 V C 0.308 176.427 176.094 0.042 0.000 1.034 3 V CA -0.658 61.664 62.300 0.037 0.000 0.893 3 V CB 1.534 33.384 31.823 0.045 0.000 0.982 3 V HN 0.544 nan 8.190 nan 0.000 0.452 4 M N 3.817 123.445 119.600 0.046 0.000 2.149 4 M HA 0.435 4.915 4.480 -0.000 0.000 0.342 4 M C -0.294 176.052 176.300 0.077 0.000 1.068 4 M CA -0.185 55.145 55.300 0.051 0.000 0.991 4 M CB 1.131 33.747 32.600 0.027 0.000 1.596 4 M HN 0.535 nan 8.290 nan 0.000 0.439 5 T N 3.729 118.334 114.554 0.084 0.000 2.792 5 T HA 0.512 4.862 4.350 -0.000 0.000 0.280 5 T C -0.117 174.654 174.700 0.119 0.000 0.990 5 T CA -0.638 61.520 62.100 0.097 0.000 0.960 5 T CB 1.633 70.550 68.868 0.082 0.000 0.939 5 T HN 0.487 nan 8.240 nan 0.000 0.439 6 Q N 1.857 121.739 119.800 0.138 0.000 2.312 6 Q HA 0.663 5.003 4.340 -0.000 0.000 0.263 6 Q C -0.685 175.403 176.000 0.146 0.000 0.995 6 Q CA -0.877 55.029 55.803 0.170 0.000 0.853 6 Q CB 2.022 30.889 28.738 0.214 0.000 1.300 6 Q HN 0.789 nan 8.270 nan 0.000 0.448 7 S N 1.383 117.170 115.700 0.145 0.000 2.547 7 S HA 0.707 5.176 4.470 -0.000 0.000 0.281 7 S C -2.811 171.849 174.600 0.101 0.000 1.118 7 S CA -1.560 56.705 58.200 0.108 0.000 0.947 7 S CB 2.004 65.255 63.200 0.086 0.000 1.053 7 S HN 0.239 nan 8.310 nan 0.000 0.482 8 P HA 0.329 nan 4.420 nan 0.000 0.279 8 P C 0.863 178.214 177.300 0.084 0.000 1.282 8 P CA -0.709 62.432 63.100 0.069 0.000 0.788 8 P CB 0.511 32.240 31.700 0.049 0.000 1.139 9 S N -1.894 113.851 115.700 0.075 0.000 2.461 9 S HA 0.038 4.508 4.470 -0.000 0.000 0.228 9 S C 0.867 175.511 174.600 0.073 0.000 1.005 9 S CA 0.868 59.117 58.200 0.082 0.000 0.942 9 S CB -0.727 62.516 63.200 0.073 0.000 0.776 9 S HN 0.623 nan 8.310 nan 0.000 0.514 10 S N 0.000 115.737 115.700 0.061 0.000 2.973 10 S HA 0.783 5.253 4.470 -0.000 0.000 0.317 10 S C -1.550 173.077 174.600 0.044 0.000 1.196 10 S CA -0.756 57.476 58.200 0.054 0.000 0.894 10 S CB 1.342 64.569 63.200 0.045 0.000 1.292 10 S HN 0.879 nan 8.310 nan 0.000 0.614 11 L N 0.612 121.856 121.223 0.036 0.000 4.467 11 L HA 0.339 4.679 4.340 -0.000 0.000 0.251 11 L C -0.831 176.050 176.870 0.019 0.000 1.070 11 L CA 0.190 55.044 54.840 0.023 0.000 1.338 11 L CB 0.580 42.648 42.059 0.015 0.000 1.985 11 L HN 0.918 nan 8.230 nan 0.000 0.676 12 T N 2.939 117.503 114.554 0.016 0.000 2.928 12 T HA 0.520 4.870 4.350 -0.000 0.000 0.305 12 T C -0.178 174.525 174.700 0.004 0.000 1.035 12 T CA 0.565 62.673 62.100 0.013 0.000 1.145 12 T CB 1.038 69.912 68.868 0.011 0.000 0.963 12 T HN 0.486 nan 8.240 nan 0.000 0.545 13 V N 2.205 122.121 119.914 0.003 0.000 3.156 13 V HA 0.862 4.982 4.120 -0.000 0.000 0.310 13 V C -0.693 175.397 176.094 -0.008 0.000 1.234 13 V CA -0.535 61.760 62.300 -0.008 0.000 1.065 13 V CB 2.834 34.647 31.823 -0.016 0.000 1.088 13 V HN 0.894 nan 8.190 nan 0.000 0.451 14 T N 1.960 116.504 114.554 -0.016 0.000 3.109 14 T HA 0.635 4.985 4.350 -0.000 0.000 0.311 14 T C -0.407 174.279 174.700 -0.023 0.000 1.011 14 T CA 0.243 62.334 62.100 -0.015 0.000 1.026 14 T CB 0.787 69.648 68.868 -0.013 0.000 1.047 14 T HN 1.749 nan 8.240 nan 0.000 0.448 15 A N 2.599 125.407 122.820 -0.020 0.000 2.602 15 A HA 0.403 4.723 4.320 -0.000 0.000 0.257 15 A C 1.668 179.232 177.584 -0.033 0.000 0.973 15 A CA 1.356 53.378 52.037 -0.026 0.000 0.862 15 A CB -1.087 17.904 19.000 -0.017 0.000 0.855 15 A HN 2.225 nan 8.150 nan 0.000 0.492 16 G N 1.526 110.298 108.800 -0.047 0.000 2.307 16 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.210 16 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.210 16 G C 0.109 174.975 174.900 -0.057 0.000 1.005 16 G CA 0.336 45.407 45.100 -0.049 0.000 0.634 16 G HN 1.481 nan 8.290 nan 0.000 0.496 17 E N 1.136 121.302 120.200 -0.058 0.000 2.349 17 E HA 0.578 4.928 4.350 -0.000 0.000 0.265 17 E C -0.067 176.482 176.600 -0.085 0.000 1.064 17 E CA -0.642 55.721 56.400 -0.061 0.000 0.886 17 E CB 1.295 30.965 29.700 -0.050 0.000 1.036 17 E HN 0.290 nan 8.360 nan 0.000 0.413 18 K N 2.077 122.426 120.400 -0.084 0.000 2.258 18 K HA 0.199 4.519 4.320 -0.000 0.000 0.284 18 K C -0.573 175.963 176.600 -0.107 0.000 1.051 18 K CA -0.665 55.558 56.287 -0.106 0.000 0.923 18 K CB 0.965 33.410 32.500 -0.091 0.000 1.046 18 K HN 0.519 nan 8.250 nan 0.000 0.474 19 V N 0.744 120.572 119.914 -0.143 0.000 2.667 19 V HA 0.631 4.751 4.120 -0.000 0.000 0.308 19 V C -0.634 175.368 176.094 -0.154 0.000 1.048 19 V CA -0.524 61.694 62.300 -0.138 0.000 0.928 19 V CB 1.814 33.541 31.823 -0.160 0.000 1.004 19 V HN 0.726 nan 8.190 nan 0.000 0.444 20 T N 5.812 120.295 114.554 -0.118 0.000 2.949 20 T HA 0.582 4.932 4.350 -0.000 0.000 0.300 20 T C -0.485 174.168 174.700 -0.078 0.000 0.988 20 T CA -0.243 61.792 62.100 -0.109 0.000 0.993 20 T CB 1.102 69.929 68.868 -0.067 0.000 0.984 20 T HN 0.754 nan 8.240 nan 0.000 0.442 21 M N 2.401 121.936 119.600 -0.108 0.000 2.205 21 M HA 0.464 4.944 4.480 -0.000 0.000 0.344 21 M C 0.015 176.384 176.300 0.115 0.000 1.085 21 M CA -0.542 54.749 55.300 -0.014 0.000 1.001 21 M CB 1.625 34.184 32.600 -0.069 0.000 1.626 21 M HN 0.401 nan 8.290 nan 0.000 0.442 22 S N 1.561 117.371 115.700 0.184 0.000 2.541 22 S HA 0.563 5.033 4.470 -0.000 0.000 0.283 22 S C -1.059 173.750 174.600 0.348 0.000 1.196 22 S CA -0.751 57.597 58.200 0.247 0.000 1.062 22 S CB 1.485 64.772 63.200 0.145 0.000 1.009 22 S HN 0.857 nan 8.310 nan 0.000 0.502 23 c N 4.719 123.551 118.600 0.387 0.000 2.481 23 c HA 0.696 5.266 4.570 -0.000 0.000 0.324 23 c C -1.514 172.729 174.090 0.256 0.000 1.170 23 c CA -0.827 55.672 56.329 0.284 0.000 1.361 23 c CB 0.277 42.871 42.510 0.141 0.000 1.977 23 c HN 0.747 nan 8.230 nan 0.000 0.459 24 K N 3.403 123.907 120.400 0.174 0.000 2.316 24 K HA 0.564 4.884 4.320 -0.000 0.000 0.251 24 K C -0.611 176.068 176.600 0.133 0.000 0.934 24 K CA -0.186 56.192 56.287 0.151 0.000 0.802 24 K CB 2.033 34.589 32.500 0.093 0.000 1.171 24 K HN 0.684 nan 8.250 nan 0.000 0.426 25 S N 0.474 116.262 115.700 0.147 0.000 2.437 25 S HA 0.131 4.601 4.470 -0.000 0.000 0.305 25 S C 1.093 175.734 174.600 0.068 0.000 1.109 25 S CA -0.420 57.845 58.200 0.108 0.000 1.099 25 S CB 0.688 63.979 63.200 0.152 0.000 1.004 25 S HN 0.578 nan 8.310 nan 0.000 0.475 26 S N 3.923 119.653 115.700 0.050 0.000 2.465 26 S HA -0.006 4.464 4.470 -0.000 0.000 0.241 26 S C 0.434 175.051 174.600 0.029 0.000 1.000 26 S CA 0.578 58.801 58.200 0.038 0.000 0.964 26 S CB -0.361 62.860 63.200 0.036 0.000 0.763 26 S HN 0.800 nan 8.310 nan 0.000 0.512 27 Q N 0.193 120.010 119.800 0.029 0.000 2.418 27 Q HA 0.494 4.834 4.340 -0.000 0.000 0.282 27 Q C -1.049 174.948 176.000 -0.004 0.000 1.044 27 Q CA -0.595 55.216 55.803 0.013 0.000 0.813 27 Q CB 1.875 30.625 28.738 0.020 0.000 1.428 27 Q HN 0.159 nan 8.270 nan 0.000 0.402 28 S N 0.567 116.240 115.700 -0.045 0.000 2.573 28 S HA -0.003 4.467 4.470 -0.000 0.000 0.297 28 S C 0.167 174.616 174.600 -0.252 0.000 1.280 28 S CA 0.151 58.284 58.200 -0.110 0.000 1.061 28 S CB 0.182 63.299 63.200 -0.139 0.000 0.812 28 S HN 0.470 nan 8.310 nan 0.000 0.500 29 L N 4.735 125.838 121.223 -0.199 0.000 2.906 29 L HA 0.490 4.830 4.340 -0.000 0.000 0.255 29 L C -0.136 176.510 176.870 -0.374 0.000 1.166 29 L CA 0.150 54.801 54.840 -0.315 0.000 0.977 29 L CB 0.206 42.267 42.059 0.004 0.000 1.313 29 L HN 0.678 nan 8.230 nan 0.000 0.549 30 L N 0.309 121.332 121.223 -0.333 0.000 2.290 30 L HA 0.292 4.631 4.340 -0.000 0.000 0.284 30 L C 0.360 177.083 176.870 -0.245 0.000 1.078 30 L CA 0.259 54.993 54.840 -0.177 0.000 0.815 30 L CB 0.590 42.595 42.059 -0.090 0.000 1.162 30 L HN 0.189 nan 8.230 nan 0.000 0.435 31 N N 1.911 120.610 118.700 -0.001 0.000 2.469 31 N HA 0.066 4.806 4.740 -0.000 0.000 0.239 31 N C 1.165 176.713 175.510 0.062 0.000 1.053 31 N CA 0.355 53.494 53.050 0.149 0.000 0.937 31 N CB 0.712 39.386 38.487 0.311 0.000 1.163 31 N HN 0.870 nan 8.380 nan 0.000 0.509 32 S N 2.210 117.934 115.700 0.039 0.000 2.387 32 S HA -0.179 4.291 4.470 -0.000 0.000 0.230 32 S C 1.938 176.551 174.600 0.022 0.000 1.035 32 S CA 1.254 59.464 58.200 0.016 0.000 1.014 32 S CB -0.681 62.529 63.200 0.016 0.000 0.836 32 S HN 0.643 nan 8.310 nan 0.000 0.466 33 G N 3.369 112.195 108.800 0.043 0.000 2.511 33 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 33 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 33 G C 1.249 176.165 174.900 0.027 0.000 1.218 33 G CA 0.951 46.073 45.100 0.037 0.000 0.788 33 G HN 0.864 nan 8.290 nan 0.000 0.560 34 N N -0.740 117.979 118.700 0.032 0.000 2.238 34 N HA 0.062 4.802 4.740 -0.000 0.000 0.222 34 N C -0.076 175.383 175.510 -0.085 0.000 1.133 34 N CA -0.025 53.017 53.050 -0.014 0.000 0.854 34 N CB 0.335 38.823 38.487 0.001 0.000 1.041 34 N HN 0.013 nan 8.380 nan 0.000 0.510 35 Q N 0.696 120.464 119.800 -0.053 0.000 2.423 35 Q HA -0.148 4.192 4.340 -0.000 0.000 0.332 35 Q C -0.921 174.984 176.000 -0.159 0.000 1.355 35 Q CA 1.288 57.044 55.803 -0.078 0.000 0.947 35 Q CB -0.782 27.916 28.738 -0.065 0.000 1.189 35 Q HN 0.560 nan 8.270 nan 0.000 0.418 36 K N 0.868 121.148 120.400 -0.200 0.000 2.375 36 K HA 0.429 4.749 4.320 -0.000 0.000 0.249 36 K C -0.037 176.447 176.600 -0.193 0.000 0.942 36 K CA -0.780 55.246 56.287 -0.435 0.000 0.806 36 K CB 1.308 33.132 32.500 -1.127 0.000 1.227 36 K HN 0.038 nan 8.250 nan 0.000 0.430 37 N N 2.286 120.880 118.700 -0.177 0.000 2.437 37 N HA 0.171 4.911 4.740 -0.000 0.000 0.259 37 N C -0.742 174.783 175.510 0.026 0.000 0.983 37 N CA -0.303 52.774 53.050 0.045 0.000 0.937 37 N CB 0.675 39.290 38.487 0.213 0.000 1.122 37 N HN 0.327 nan 8.380 nan 0.000 0.499 38 Y N 2.223 122.548 120.300 0.041 0.000 2.623 38 Y HA 0.178 4.728 4.550 -0.000 0.000 0.341 38 Y C 0.269 176.142 175.900 -0.045 0.000 1.292 38 Y CA -0.147 58.058 58.100 0.174 0.000 1.840 38 Y CB 0.031 38.644 38.460 0.255 0.000 1.865 38 Y HN 0.284 nan 8.280 nan 0.000 0.440 39 L N 2.854 124.007 121.223 -0.117 0.000 2.376 39 L HA 0.524 4.864 4.340 -0.000 0.000 0.275 39 L C -0.405 176.309 176.870 -0.259 0.000 0.987 39 L CA -0.210 54.389 54.840 -0.401 0.000 0.828 39 L CB 1.747 43.160 42.059 -1.076 0.000 1.249 39 L HN 0.396 nan 8.230 nan 0.000 0.409 40 T N 1.805 116.209 114.554 -0.250 0.000 2.887 40 T HA 0.616 4.966 4.350 -0.000 0.000 0.288 40 T C -1.240 173.296 174.700 -0.273 0.000 1.021 40 T CA -0.378 61.618 62.100 -0.174 0.000 1.000 40 T CB 1.150 69.923 68.868 -0.158 0.000 1.034 40 T HN 0.497 nan 8.240 nan 0.000 0.467 41 W N 2.156 123.378 121.300 -0.131 0.000 2.606 41 W HA 0.683 5.343 4.660 0.000 0.000 0.332 41 W C -0.946 175.481 176.519 -0.153 0.000 1.052 41 W CA -0.708 56.635 57.345 -0.003 0.000 1.223 41 W CB 1.148 30.655 29.460 0.078 0.000 1.383 41 W HN 0.635 nan 8.180 nan 0.000 0.524 42 Y N 0.650 121.202 120.300 0.419 0.000 2.598 42 Y HA 0.452 5.002 4.550 -0.000 0.000 0.340 42 Y C -0.129 175.876 175.900 0.174 0.000 1.038 42 Y CA -1.357 56.904 58.100 0.269 0.000 1.100 42 Y CB 2.083 40.712 38.460 0.280 0.000 1.281 42 Y HN 0.267 nan 8.280 nan 0.000 0.488 43 Q N 2.128 122.029 119.800 0.167 0.000 2.304 43 Q HA 0.359 4.699 4.340 -0.000 0.000 0.270 43 Q C -1.822 174.120 176.000 -0.097 0.000 1.035 43 Q CA -0.788 54.900 55.803 -0.192 0.000 0.781 43 Q CB 2.230 30.803 28.738 -0.275 0.000 1.261 43 Q HN 0.823 nan 8.270 nan 0.000 0.444 44 Q N 3.545 123.244 119.800 -0.168 0.000 2.304 44 Q HA 0.442 4.782 4.340 -0.000 0.000 0.270 44 Q C -1.547 174.401 176.000 -0.087 0.000 1.035 44 Q CA -0.525 55.249 55.803 -0.048 0.000 0.781 44 Q CB 1.790 30.591 28.738 0.104 0.000 1.261 44 Q HN 0.509 nan 8.270 nan 0.000 0.444 45 K N 3.298 123.669 120.400 -0.047 0.000 2.185 45 K HA 0.550 4.870 4.320 -0.000 0.000 0.240 45 K C -2.557 174.037 176.600 -0.009 0.000 0.983 45 K CA -2.123 54.144 56.287 -0.033 0.000 0.873 45 K CB 1.146 33.632 32.500 -0.023 0.000 1.118 45 K HN 0.440 nan 8.250 nan 0.000 0.441 46 P HA -0.129 nan 4.420 nan 0.000 0.263 46 P C 0.321 177.622 177.300 0.002 0.000 1.168 46 P CA 1.143 64.245 63.100 0.004 0.000 0.759 46 P CB 0.165 31.868 31.700 0.006 0.000 0.782 47 G N 1.627 110.428 108.800 0.002 0.000 2.296 47 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.282 47 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.282 47 G C -0.128 174.769 174.900 -0.005 0.000 1.014 47 G CA 0.061 45.159 45.100 -0.003 0.000 0.812 47 G HN 0.623 nan 8.290 nan 0.000 0.508 48 Q N -0.523 119.275 119.800 -0.004 0.000 2.389 48 Q HA 0.446 4.786 4.340 -0.000 0.000 0.277 48 Q C -2.557 173.438 176.000 -0.007 0.000 1.082 48 Q CA -1.943 53.856 55.803 -0.005 0.000 0.810 48 Q CB 3.134 31.870 28.738 -0.003 0.000 1.374 48 Q HN 0.234 nan 8.270 nan 0.000 0.422 49 P HA 0.224 nan 4.420 nan 0.000 0.274 49 P C -2.604 174.698 177.300 0.003 0.000 1.256 49 P CA -1.395 61.692 63.100 -0.021 0.000 0.795 49 P CB -0.283 31.404 31.700 -0.022 0.000 1.038 50 P HA 0.169 nan 4.420 nan 0.000 0.271 50 P C -0.292 177.097 177.300 0.149 0.000 1.216 50 P CA 0.268 63.413 63.100 0.074 0.000 0.776 50 P CB 0.347 32.021 31.700 -0.043 0.000 0.881 51 K N 3.627 124.139 120.400 0.186 0.000 2.358 51 K HA 0.306 4.626 4.320 -0.000 0.000 0.260 51 K C -0.682 176.026 176.600 0.179 0.000 0.956 51 K CA -0.994 55.380 56.287 0.145 0.000 0.834 51 K CB 0.712 33.239 32.500 0.045 0.000 1.102 51 K HN 0.281 nan 8.250 nan 0.000 0.431 52 L N 5.085 126.395 121.223 0.144 0.000 2.601 52 L HA -0.036 4.304 4.340 -0.000 0.000 0.277 52 L C 0.134 176.978 176.870 -0.043 0.000 1.219 52 L CA 0.537 55.356 54.840 -0.036 0.000 0.915 52 L CB 0.445 42.485 42.059 -0.031 0.000 1.160 52 L HN 0.915 nan 8.230 nan 0.000 0.494 53 L N 5.887 127.066 121.223 -0.073 0.000 2.519 53 L HA 0.517 4.857 4.340 -0.000 0.000 0.194 53 L C 0.185 177.041 176.870 -0.023 0.000 1.072 53 L CA 0.729 55.532 54.840 -0.062 0.000 0.845 53 L CB 0.320 42.364 42.059 -0.026 0.000 1.138 53 L HN 0.587 nan 8.230 nan 0.000 0.487 54 I N -0.937 119.663 120.570 0.050 0.000 2.752 54 I HA 0.276 4.446 4.170 -0.000 0.000 0.295 54 I C -1.515 174.668 176.117 0.110 0.000 1.219 54 I CA -0.928 60.409 61.300 0.062 0.000 1.030 54 I CB 2.239 40.315 38.000 0.126 0.000 1.259 54 I HN 0.056 nan 8.210 nan 0.000 0.423 55 Y N 1.670 121.960 120.300 -0.017 0.000 2.605 55 Y HA 0.603 5.153 4.550 -0.000 0.000 0.343 55 Y C -0.742 175.206 175.900 0.079 0.000 1.036 55 Y CA -1.706 56.355 58.100 -0.065 0.000 1.065 55 Y CB 0.576 38.909 38.460 -0.211 0.000 1.288 55 Y HN 0.591 nan 8.280 nan 0.000 0.481 56 W N 1.575 122.868 121.300 -0.012 0.000 5.770 56 W HA -0.222 4.438 4.660 -0.000 0.000 0.389 56 W C 1.183 177.640 176.519 -0.103 0.000 1.469 56 W CA 2.589 59.853 57.345 -0.135 0.000 0.975 56 W CB -1.740 27.648 29.460 -0.121 0.000 2.622 56 W HN 1.589 nan 8.180 nan 0.000 1.500 57 A N -2.603 120.283 122.820 0.110 0.000 2.617 57 A HA -0.442 3.878 4.320 -0.000 0.000 0.236 57 A C 1.858 179.560 177.584 0.196 0.000 0.514 57 A CA 4.224 56.349 52.037 0.148 0.000 1.126 57 A CB -1.956 17.176 19.000 0.220 0.000 1.393 57 A HN 1.423 nan 8.150 nan 0.000 0.693 58 S N -3.107 112.651 115.700 0.097 0.000 2.727 58 S HA 0.296 4.766 4.470 -0.000 0.000 0.249 58 S C 0.632 175.194 174.600 -0.064 0.000 1.079 58 S CA 1.049 59.275 58.200 0.042 0.000 0.912 58 S CB -0.343 62.884 63.200 0.045 0.000 0.861 58 S HN 1.011 nan 8.310 nan 0.000 0.484 59 T N 4.496 118.948 114.554 -0.169 0.000 2.708 59 T HA 0.131 4.481 4.350 -0.000 0.000 0.271 59 T C 0.266 174.701 174.700 -0.442 0.000 0.985 59 T CA 0.320 62.204 62.100 -0.360 0.000 1.229 59 T CB -0.217 68.258 68.868 -0.654 0.000 0.934 59 T HN 0.303 nan 8.240 nan 0.000 0.522 60 R N 2.208 122.581 120.500 -0.211 0.000 2.738 60 R HA 0.211 4.551 4.340 -0.000 0.000 0.268 60 R C 0.529 176.767 176.300 -0.104 0.000 1.062 60 R CA -0.445 55.580 56.100 -0.126 0.000 1.158 60 R CB 0.425 30.697 30.300 -0.046 0.000 1.046 60 R HN 0.537 nan 8.270 nan 0.000 0.493 61 E N 0.555 120.745 120.200 -0.016 0.000 2.204 61 E HA 0.105 4.455 4.350 -0.000 0.000 0.276 61 E C -0.984 175.636 176.600 0.034 0.000 0.974 61 E CA -0.406 56.042 56.400 0.079 0.000 0.815 61 E CB 1.304 31.065 29.700 0.103 0.000 1.119 61 E HN 0.390 nan 8.360 nan 0.000 0.393 62 S N 3.029 118.757 115.700 0.047 0.000 2.885 62 S HA 0.310 4.780 4.470 -0.000 0.000 0.334 62 S C 0.969 175.578 174.600 0.014 0.000 1.224 62 S CA 1.009 59.225 58.200 0.027 0.000 1.080 62 S CB -0.353 62.862 63.200 0.025 0.000 0.801 62 S HN 0.881 nan 8.310 nan 0.000 0.510 63 G N 1.645 110.452 108.800 0.012 0.000 2.436 63 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.204 63 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.204 63 G C 0.214 175.119 174.900 0.008 0.000 1.026 63 G CA -0.326 44.780 45.100 0.010 0.000 0.658 63 G HN 1.567 nan 8.290 nan 0.000 0.499 64 V N 1.758 121.662 119.914 -0.017 0.000 2.485 64 V HA 0.557 4.677 4.120 -0.000 0.000 0.287 64 V C -0.788 175.354 176.094 0.079 0.000 1.022 64 V CA -1.282 60.996 62.300 -0.037 0.000 1.067 64 V CB 0.341 32.077 31.823 -0.144 0.000 0.967 64 V HN 0.443 nan 8.190 nan 0.000 0.479 65 P HA 0.106 nan 4.420 nan 0.000 0.270 65 P C -0.040 177.369 177.300 0.182 0.000 1.221 65 P CA 0.066 63.275 63.100 0.181 0.000 0.788 65 P CB 0.734 32.559 31.700 0.208 0.000 0.904 66 D N -0.344 120.112 120.400 0.093 0.000 2.312 66 D HA -0.121 4.519 4.640 -0.000 0.000 0.211 66 D C 1.908 178.223 176.300 0.026 0.000 0.964 66 D CA 0.876 54.909 54.000 0.055 0.000 0.877 66 D CB -0.398 40.415 40.800 0.022 0.000 0.924 66 D HN 0.506 nan 8.370 nan 0.000 0.515 67 R N -0.007 120.488 120.500 -0.010 0.000 2.328 67 R HA -0.013 4.327 4.340 -0.000 0.000 0.207 67 R C -0.222 175.921 176.300 -0.261 0.000 1.056 67 R CA 0.379 56.391 56.100 -0.145 0.000 1.016 67 R CB -0.426 29.746 30.300 -0.213 0.000 0.872 67 R HN 0.025 nan 8.270 nan 0.000 0.471 68 F N 1.355 121.262 119.950 -0.071 0.000 2.410 68 F HA 0.337 4.864 4.527 -0.000 0.000 0.349 68 F C -0.023 175.710 175.800 -0.113 0.000 1.117 68 F CA -0.142 57.795 58.000 -0.106 0.000 1.104 68 F CB 2.069 41.023 39.000 -0.077 0.000 1.122 68 F HN -0.165 nan 8.300 nan 0.000 0.483 69 T N 2.443 117.001 114.554 0.007 0.000 2.881 69 T HA 0.637 4.987 4.350 -0.000 0.000 0.290 69 T C -0.144 174.508 174.700 -0.080 0.000 1.000 69 T CA -0.917 61.164 62.100 -0.031 0.000 0.978 69 T CB 1.629 70.465 68.868 -0.053 0.000 0.997 69 T HN 0.763 nan 8.240 nan 0.000 0.443 70 G N 1.501 110.276 108.800 -0.042 0.000 2.461 70 G HA2 0.690 4.650 3.960 -0.000 0.000 0.323 70 G HA3 0.690 4.650 3.960 -0.000 0.000 0.323 70 G C -0.705 174.245 174.900 0.085 0.000 1.229 70 G CA -0.679 44.412 45.100 -0.014 0.000 0.941 70 G HN 0.925 nan 8.290 nan 0.000 0.477 71 S N 0.064 115.861 115.700 0.162 0.000 2.588 71 S HA 0.956 5.426 4.470 -0.000 0.000 0.269 71 S C -0.131 174.620 174.600 0.252 0.000 1.157 71 S CA -0.052 58.248 58.200 0.167 0.000 0.824 71 S CB 1.766 65.007 63.200 0.067 0.000 1.126 71 S HN 2.450 nan 8.310 nan 0.000 0.464 72 G N -0.048 108.845 108.800 0.156 0.000 2.357 72 G HA2 0.497 4.457 3.960 -0.000 0.000 0.289 72 G HA3 0.497 4.457 3.960 -0.000 0.000 0.289 72 G C -0.875 173.910 174.900 -0.192 0.000 1.302 72 G CA 0.043 45.098 45.100 -0.075 0.000 0.936 72 G HN 1.884 nan 8.290 nan 0.000 0.513 73 S N -1.797 113.454 115.700 -0.749 0.000 2.608 73 S HA 0.652 5.122 4.470 -0.000 0.000 0.285 73 S C 0.956 175.251 174.600 -0.509 0.000 1.108 73 S CA 1.257 59.235 58.200 -0.369 0.000 0.858 73 S CB 0.795 63.909 63.200 -0.143 0.000 1.077 73 S HN 2.934 nan 8.310 nan 0.000 0.450 74 G N 3.227 111.972 108.800 -0.091 0.000 3.581 74 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.336 74 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.336 74 G C 0.958 175.860 174.900 0.004 0.000 1.259 74 G CA 1.440 46.509 45.100 -0.052 0.000 1.001 74 G HN 1.304 nan 8.290 nan 0.000 0.662 75 T N 1.244 115.696 114.554 -0.169 0.000 2.959 75 T HA 0.340 4.690 4.350 -0.000 0.000 0.254 75 T C -0.175 174.420 174.700 -0.175 0.000 1.003 75 T CA 0.886 62.959 62.100 -0.045 0.000 0.950 75 T CB 0.255 69.106 68.868 -0.028 0.000 1.090 75 T HN 0.513 nan 8.240 nan 0.000 0.503 76 D N 0.958 121.043 120.400 -0.526 0.000 2.303 76 D HA 0.554 5.194 4.640 -0.000 0.000 0.236 76 D C -1.066 174.745 176.300 -0.816 0.000 1.068 76 D CA -0.213 53.527 54.000 -0.433 0.000 0.830 76 D CB 0.945 41.590 40.800 -0.257 0.000 1.109 76 D HN 0.118 nan 8.370 nan 0.000 0.496 77 F N 0.503 120.526 119.950 0.122 0.000 2.591 77 F HA 0.566 5.093 4.527 -0.000 0.000 0.309 77 F C 0.094 176.094 175.800 0.334 0.000 1.098 77 F CA -0.912 57.220 58.000 0.220 0.000 0.937 77 F CB 2.307 41.448 39.000 0.236 0.000 1.250 77 F HN 0.136 nan 8.300 nan 0.000 0.447 78 T N 0.637 115.475 114.554 0.473 0.000 2.909 78 T HA 0.703 5.053 4.350 -0.000 0.000 0.299 78 T C -1.550 173.144 174.700 -0.011 0.000 1.073 78 T CA -0.780 61.475 62.100 0.259 0.000 0.999 78 T CB 1.924 70.848 68.868 0.092 0.000 1.098 78 T HN 0.718 nan 8.240 nan 0.000 0.477 79 L N 2.078 123.058 121.223 -0.405 0.000 2.333 79 L HA 0.645 4.985 4.340 -0.000 0.000 0.280 79 L C -0.835 175.791 176.870 -0.408 0.000 1.004 79 L CA -0.471 53.918 54.840 -0.752 0.000 0.820 79 L CB 1.871 43.042 42.059 -1.479 0.000 1.247 79 L HN 0.934 nan 8.230 nan 0.000 0.416 80 T N 5.756 120.134 114.554 -0.293 0.000 2.824 80 T HA 0.568 4.918 4.350 -0.000 0.000 0.282 80 T C -0.291 174.235 174.700 -0.289 0.000 0.993 80 T CA -0.244 61.712 62.100 -0.239 0.000 0.967 80 T CB 1.508 70.281 68.868 -0.158 0.000 0.960 80 T HN 0.379 nan 8.240 nan 0.000 0.441 81 I N 3.158 123.518 120.570 -0.349 0.000 2.495 81 I HA 0.235 4.404 4.170 -0.000 0.000 0.277 81 I C 0.427 176.348 176.117 -0.326 0.000 1.045 81 I CA -0.800 60.205 61.300 -0.491 0.000 1.135 81 I CB 1.245 38.853 38.000 -0.653 0.000 1.241 81 I HN 0.609 nan 8.210 nan 0.000 0.469 82 S N 3.367 118.911 115.700 -0.260 0.000 2.465 82 S HA 0.291 4.761 4.470 -0.000 0.000 0.280 82 S C 0.405 174.901 174.600 -0.174 0.000 1.232 82 S CA -0.501 57.593 58.200 -0.177 0.000 1.066 82 S CB 0.694 63.815 63.200 -0.132 0.000 0.929 82 S HN 0.660 nan 8.310 nan 0.000 0.494 83 S N 0.556 116.171 115.700 -0.141 0.000 3.590 83 S HA -0.111 4.359 4.470 -0.000 0.000 0.527 83 S C 0.196 174.711 174.600 -0.142 0.000 0.745 83 S CA 0.230 58.361 58.200 -0.116 0.000 1.392 83 S CB -2.348 60.797 63.200 -0.090 0.000 0.906 83 S HN 1.933 nan 8.310 nan 0.000 0.760 84 V N 1.186 121.015 119.914 -0.142 0.000 2.715 84 V HA 0.501 4.621 4.120 -0.000 0.000 0.299 84 V C 0.814 176.863 176.094 -0.074 0.000 1.054 84 V CA -0.402 61.813 62.300 -0.142 0.000 1.077 84 V CB 1.015 32.767 31.823 -0.119 0.000 0.972 84 V HN 0.598 nan 8.190 nan 0.000 0.484 85 Q N 3.818 123.589 119.800 -0.048 0.000 2.394 85 Q HA 0.614 4.954 4.340 -0.000 0.000 0.166 85 Q C 1.342 177.353 176.000 0.018 0.000 1.037 85 Q CA 0.065 55.863 55.803 -0.008 0.000 1.023 85 Q CB 0.649 29.392 28.738 0.009 0.000 2.067 85 Q HN 0.881 nan 8.270 nan 0.000 0.502 86 A N 0.026 122.864 122.820 0.030 0.000 1.973 86 A HA -0.078 4.242 4.320 -0.000 0.000 0.210 86 A C 1.596 179.216 177.584 0.059 0.000 1.200 86 A CA 1.011 53.071 52.037 0.038 0.000 0.707 86 A CB -0.336 18.680 19.000 0.027 0.000 0.862 86 A HN 0.729 nan 8.150 nan 0.000 0.461 87 E N -0.030 120.211 120.200 0.068 0.000 2.472 87 E HA -0.175 4.175 4.350 -0.000 0.000 0.200 87 E C 0.143 176.826 176.600 0.138 0.000 1.046 87 E CA 1.185 57.637 56.400 0.086 0.000 0.871 87 E CB -0.251 29.501 29.700 0.086 0.000 0.806 87 E HN 0.392 nan 8.360 nan 0.000 0.533 88 D N 0.590 121.088 120.400 0.163 0.000 2.348 88 D HA 0.019 4.659 4.640 -0.000 0.000 0.211 88 D C 1.699 178.163 176.300 0.273 0.000 0.998 88 D CA -0.028 54.138 54.000 0.277 0.000 0.873 88 D CB 0.132 41.048 40.800 0.194 0.000 0.925 88 D HN 0.096 nan 8.370 nan 0.000 0.524 89 L N 1.431 122.747 121.223 0.156 0.000 1.981 89 L HA -0.292 4.048 4.340 -0.000 0.000 0.237 89 L C 1.748 178.708 176.870 0.149 0.000 1.095 89 L CA 1.958 56.877 54.840 0.130 0.000 0.820 89 L CB -1.633 40.469 42.059 0.072 0.000 0.914 89 L HN 0.144 nan 8.230 nan 0.000 0.442 90 A N -1.621 121.225 122.820 0.044 0.000 5.797 90 A HA -0.228 4.092 4.320 -0.000 0.000 0.542 90 A C 0.266 177.783 177.584 -0.112 0.000 1.707 90 A CA 1.738 53.724 52.037 -0.084 0.000 1.676 90 A CB -1.208 17.646 19.000 -0.243 0.000 1.462 90 A HN 0.377 nan 8.150 nan 0.000 0.643 91 V N -1.970 117.742 119.914 -0.336 0.000 2.888 91 V HA 0.597 4.717 4.120 -0.000 0.000 0.309 91 V C -1.450 174.292 176.094 -0.587 0.000 1.114 91 V CA -0.436 61.681 62.300 -0.305 0.000 0.940 91 V CB 2.023 33.661 31.823 -0.308 0.000 1.021 91 V HN 0.855 nan 8.190 nan 0.000 0.426 92 Y N 2.910 123.091 120.300 -0.198 0.000 2.328 92 Y HA 0.714 5.264 4.550 -0.000 0.000 0.336 92 Y C -0.714 175.192 175.900 0.010 0.000 0.960 92 Y CA -0.888 57.206 58.100 -0.009 0.000 1.134 92 Y CB 1.470 40.035 38.460 0.176 0.000 1.166 92 Y HN 0.533 nan 8.280 nan 0.000 0.464 93 Y N 2.037 122.609 120.300 0.454 0.000 2.352 93 Y HA 0.540 5.090 4.550 -0.000 0.000 0.339 93 Y C 0.316 176.416 175.900 0.333 0.000 0.992 93 Y CA -1.654 56.661 58.100 0.358 0.000 1.100 93 Y CB 1.188 39.807 38.460 0.264 0.000 1.192 93 Y HN 0.724 nan 8.280 nan 0.000 0.458 94 c N 2.491 121.186 118.600 0.159 0.000 2.366 94 c HA 0.762 5.332 4.570 -0.000 0.000 0.345 94 c C -0.443 173.580 174.090 -0.113 0.000 1.209 94 c CA -0.720 55.357 56.329 -0.419 0.000 2.050 94 c CB 1.134 42.943 42.510 -1.169 0.000 2.359 94 c HN 0.873 nan 8.230 nan 0.000 0.527 95 Q N 1.963 121.651 119.800 -0.186 0.000 2.394 95 Q HA 0.371 4.711 4.340 -0.000 0.000 0.273 95 Q C -1.227 174.610 176.000 -0.272 0.000 1.089 95 Q CA -0.272 55.399 55.803 -0.221 0.000 0.812 95 Q CB 1.946 30.608 28.738 -0.127 0.000 1.353 95 Q HN 0.946 nan 8.270 nan 0.000 0.438 96 N N 1.754 120.282 118.700 -0.287 0.000 2.419 96 N HA 0.111 4.851 4.740 -0.000 0.000 0.264 96 N C -0.954 174.460 175.510 -0.161 0.000 1.031 96 N CA 0.103 53.047 53.050 -0.177 0.000 0.951 96 N CB 1.113 39.525 38.487 -0.125 0.000 1.101 96 N HN 0.530 nan 8.380 nan 0.000 0.488 97 D N 2.093 122.472 120.400 -0.034 0.000 2.599 97 D HA 0.088 4.728 4.640 -0.000 0.000 0.249 97 D C -0.027 176.316 176.300 0.073 0.000 1.313 97 D CA -0.136 53.868 54.000 0.007 0.000 0.815 97 D CB -0.089 40.773 40.800 0.104 0.000 1.077 97 D HN 0.625 nan 8.370 nan 0.000 0.492 98 Y N 0.808 121.037 120.300 -0.118 0.000 2.343 98 Y HA 0.225 4.775 4.550 -0.000 0.000 0.294 98 Y C 0.266 175.954 175.900 -0.354 0.000 1.122 98 Y CA 0.735 58.675 58.100 -0.266 0.000 1.173 98 Y CB 0.353 38.725 38.460 -0.146 0.000 1.077 98 Y HN -0.042 nan 8.280 nan 0.000 0.542 99 S N -1.353 114.123 115.700 -0.374 0.000 2.541 99 S HA 0.408 4.878 4.470 -0.000 0.000 0.271 99 S C -1.579 172.828 174.600 -0.322 0.000 1.133 99 S CA -0.856 57.071 58.200 -0.455 0.000 0.876 99 S CB 0.741 63.768 63.200 -0.289 0.000 1.105 99 S HN 0.096 nan 8.310 nan 0.000 0.470 100 Y N 2.539 122.761 120.300 -0.131 0.000 2.411 100 Y HA 0.426 4.976 4.550 -0.000 0.000 0.333 100 Y C -1.473 174.380 175.900 -0.079 0.000 1.186 100 Y CA -1.228 56.817 58.100 -0.092 0.000 1.381 100 Y CB 0.134 38.543 38.460 -0.085 0.000 1.273 100 Y HN 0.533 nan 8.280 nan 0.000 0.546 101 P HA 0.218 nan 4.420 nan 0.000 0.278 101 P C -0.871 176.462 177.300 0.055 0.000 1.238 101 P CA -0.437 62.750 63.100 0.146 0.000 0.794 101 P CB 1.096 32.842 31.700 0.077 0.000 0.955 102 L N 2.145 123.405 121.223 0.061 0.000 2.485 102 L HA 0.221 4.561 4.340 -0.000 0.000 0.275 102 L C 1.025 177.809 176.870 -0.142 0.000 1.207 102 L CA 0.482 55.258 54.840 -0.106 0.000 0.855 102 L CB -0.095 41.894 42.059 -0.117 0.000 1.114 102 L HN 0.567 nan 8.230 nan 0.000 0.485 103 T N -0.883 113.513 114.554 -0.262 0.000 2.909 103 T HA 0.681 5.031 4.350 -0.000 0.000 0.299 103 T C -0.667 173.824 174.700 -0.348 0.000 1.073 103 T CA -0.758 61.235 62.100 -0.178 0.000 0.999 103 T CB 1.528 70.369 68.868 -0.044 0.000 1.098 103 T HN 0.144 nan 8.240 nan 0.000 0.477 104 F N 0.309 120.232 119.950 -0.045 0.000 2.541 104 F HA 0.787 5.314 4.527 -0.000 0.000 0.331 104 F C 1.174 176.971 175.800 -0.006 0.000 1.057 104 F CA -0.688 57.283 58.000 -0.048 0.000 0.975 104 F CB 1.329 40.242 39.000 -0.145 0.000 1.246 104 F HN 0.991 nan 8.300 nan 0.000 0.484 105 G N -0.346 108.606 108.800 0.252 0.000 2.537 105 G HA2 0.481 4.441 3.960 -0.000 0.000 0.297 105 G HA3 0.481 4.441 3.960 -0.000 0.000 0.297 105 G C 0.232 175.306 174.900 0.290 0.000 1.310 105 G CA -0.270 44.958 45.100 0.213 0.000 1.027 105 G HN 0.835 nan 8.290 nan 0.000 0.505 106 A N -1.613 121.365 122.820 0.263 0.000 2.238 106 A HA 0.574 4.894 4.320 -0.000 0.000 0.210 106 A C 1.389 179.198 177.584 0.375 0.000 1.179 106 A CA 1.272 53.481 52.037 0.286 0.000 0.827 106 A CB -0.868 18.240 19.000 0.179 0.000 0.856 106 A HN 2.512 nan 8.150 nan 0.000 0.488 107 G N -1.959 107.051 108.800 0.350 0.000 2.746 107 G HA2 0.001 3.961 3.960 -0.000 0.000 0.685 107 G HA3 0.001 3.961 3.960 -0.000 0.000 0.685 107 G C -0.321 174.655 174.900 0.126 0.000 1.350 107 G CA -0.254 44.924 45.100 0.129 0.000 0.837 107 G HN 0.656 nan 8.290 nan 0.000 0.564 108 T N 1.200 115.829 114.554 0.125 0.000 3.226 108 T HA 0.361 4.711 4.350 -0.000 0.000 0.378 108 T C 0.382 175.163 174.700 0.134 0.000 1.380 108 T CA -0.404 61.778 62.100 0.138 0.000 1.396 108 T CB 0.672 69.637 68.868 0.162 0.000 1.044 108 T HN 0.742 nan 8.240 nan 0.000 0.586 109 K N 3.684 124.130 120.400 0.078 0.000 2.453 109 K HA 0.168 4.488 4.320 -0.000 0.000 0.280 109 K C -0.353 176.303 176.600 0.093 0.000 1.045 109 K CA 0.031 56.361 56.287 0.071 0.000 1.059 109 K CB 0.227 32.751 32.500 0.039 0.000 0.901 109 K HN 0.493 nan 8.250 nan 0.000 0.475 110 L N 5.665 126.968 121.223 0.134 0.000 2.260 110 L HA 0.255 4.595 4.340 -0.000 0.000 0.289 110 L C 0.155 177.071 176.870 0.076 0.000 1.057 110 L CA -0.300 54.604 54.840 0.108 0.000 0.811 110 L CB 1.022 43.175 42.059 0.156 0.000 1.184 110 L HN 0.719 nan 8.230 nan 0.000 0.429 111 E N 4.997 125.227 120.200 0.049 0.000 2.235 111 E HA 0.518 4.868 4.350 -0.000 0.000 0.265 111 E C -2.424 174.193 176.600 0.028 0.000 0.940 111 E CA -1.869 54.553 56.400 0.037 0.000 0.819 111 E CB 2.175 31.894 29.700 0.031 0.000 1.206 111 E HN 0.333 nan 8.360 nan 0.000 0.409 112 P HA 0.000 nan 4.420 nan 0.000 0.216 112 P CA 0.000 63.111 63.100 0.018 0.000 0.800 112 P CB 0.000 31.711 31.700 0.018 0.000 0.726