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 1viu_1_B DATA FIRST_RESID 3 DATA SEQUENCE QQITLIKDKI LSDNYFTLHN ITYDLTRKDG EVIRHKREVY DRGNGATILL DATA SEQUENCE YNTKKKTVVL IRQFRVATWV NGNESGQLIE SCAGLLDNDE PEVCIRKEAI DATA SEQUENCE EETGYEVGEV RKLFELYXSP GGVTELIHFF IAEYSDNQRA XXXXXXXXED DATA SEQUENCE IEVLELPFSQ ALEXIKTGEI RDGKTVLLLN YLQTSHLXD 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.003 176.000 0.005 0.000 1.003 3 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 3 Q CB 0.000 28.733 28.738 -0.009 0.000 1.108 4 Q N 0.913 120.723 119.800 0.016 0.000 2.289 4 Q HA 0.745 5.085 4.340 0.000 0.000 0.273 4 Q C 0.079 176.101 176.000 0.037 0.000 1.029 4 Q CA 0.299 56.115 55.803 0.021 0.000 0.896 4 Q CB 0.842 29.595 28.738 0.024 0.000 1.182 4 Q HN 1.274 nan 8.270 nan 0.000 0.385 5 I N 2.046 122.633 120.570 0.028 0.000 2.533 5 I HA 0.633 4.803 4.170 0.000 0.000 0.290 5 I C -1.246 174.899 176.117 0.047 0.000 1.056 5 I CA -0.277 61.052 61.300 0.048 0.000 1.057 5 I CB 2.228 40.216 38.000 -0.019 0.000 1.240 5 I HN 0.641 nan 8.210 nan 0.000 0.423 6 T N 7.818 122.427 114.554 0.092 0.000 2.841 6 T HA 0.358 4.708 4.350 0.000 0.000 0.285 6 T C -0.503 174.264 174.700 0.113 0.000 0.991 6 T CA -0.446 61.700 62.100 0.076 0.000 0.966 6 T CB 1.687 70.594 68.868 0.065 0.000 0.962 6 T HN 0.481 nan 8.240 nan 0.000 0.438 7 L N 4.930 126.200 121.223 0.079 0.000 2.410 7 L HA 0.304 4.644 4.340 0.000 0.000 0.273 7 L C 0.495 177.417 176.870 0.087 0.000 1.144 7 L CA 0.214 55.111 54.840 0.095 0.000 0.863 7 L CB -0.116 41.974 42.059 0.052 0.000 1.140 7 L HN 0.602 nan 8.230 nan 0.000 0.463 8 I N 3.530 124.161 120.570 0.102 0.000 2.947 8 I HA 0.156 4.326 4.170 0.000 0.000 0.263 8 I C 0.533 176.685 176.117 0.059 0.000 1.130 8 I CA 0.722 62.063 61.300 0.067 0.000 1.448 8 I CB -0.711 37.321 38.000 0.053 0.000 1.222 8 I HN 0.792 nan 8.210 nan 0.000 0.453 9 K N 0.633 121.076 120.400 0.072 0.000 2.587 9 K HA 0.371 4.691 4.320 0.000 0.000 0.276 9 K C -1.796 174.857 176.600 0.088 0.000 0.956 9 K CA -0.690 55.637 56.287 0.067 0.000 0.857 9 K CB 2.412 34.943 32.500 0.051 0.000 1.431 9 K HN -0.203 nan 8.250 nan 0.000 0.420 10 D N 1.880 122.335 120.400 0.093 0.000 2.420 10 D HA 0.212 4.852 4.640 0.000 0.000 0.255 10 D C -1.385 174.991 176.300 0.126 0.000 1.185 10 D CA -0.343 53.738 54.000 0.134 0.000 0.904 10 D CB 1.167 42.059 40.800 0.153 0.000 1.102 10 D HN 0.522 nan 8.370 nan 0.000 0.534 11 K N 4.423 124.890 120.400 0.112 0.000 2.201 11 K HA 0.315 4.635 4.320 0.000 0.000 0.278 11 K C -0.165 176.466 176.600 0.052 0.000 1.027 11 K CA -0.721 55.608 56.287 0.071 0.000 0.909 11 K CB 0.770 33.303 32.500 0.056 0.000 1.062 11 K HN 0.369 nan 8.250 nan 0.000 0.465 12 I N 7.087 127.656 120.570 -0.003 0.000 2.379 12 I HA 0.000 4.170 4.170 0.000 0.000 0.290 12 I C 1.098 177.198 176.117 -0.028 0.000 1.063 12 I CA 0.206 61.459 61.300 -0.079 0.000 1.351 12 I CB 0.702 38.645 38.000 -0.095 0.000 1.410 12 I HN 0.769 nan 8.210 nan 0.000 0.505 13 L N 3.937 125.152 121.223 -0.013 0.000 2.354 13 L HA 0.126 4.466 4.340 0.000 0.000 0.212 13 L C 0.860 177.742 176.870 0.019 0.000 1.091 13 L CA 0.627 55.477 54.840 0.017 0.000 0.828 13 L CB 0.044 42.127 42.059 0.040 0.000 0.973 13 L HN 0.651 nan 8.230 nan 0.000 0.461 14 S N -1.107 114.604 115.700 0.018 0.000 2.543 14 S HA 0.297 4.767 4.470 0.000 0.000 0.273 14 S C -1.437 173.185 174.600 0.036 0.000 1.152 14 S CA -0.583 57.642 58.200 0.041 0.000 0.910 14 S CB 1.649 64.895 63.200 0.077 0.000 1.105 14 S HN 0.105 nan 8.310 nan 0.000 0.465 15 D N 2.569 122.988 120.400 0.031 0.000 2.908 15 D HA 0.271 4.911 4.640 0.000 0.000 0.361 15 D C 0.619 176.934 176.300 0.026 0.000 1.416 15 D CA -0.206 53.803 54.000 0.015 0.000 0.796 15 D CB 0.216 41.003 40.800 -0.022 0.000 1.185 15 D HN 0.507 nan 8.370 nan 0.000 0.451 16 N N -0.533 118.209 118.700 0.071 0.000 2.093 16 N HA -0.157 4.583 4.740 0.000 0.000 0.186 16 N C 1.245 176.797 175.510 0.071 0.000 1.080 16 N CA 1.399 54.500 53.050 0.084 0.000 0.891 16 N CB -0.027 38.534 38.487 0.123 0.000 1.050 16 N HN 0.128 nan 8.380 nan 0.000 0.444 17 Y N -1.160 119.103 120.300 -0.062 0.000 2.186 17 Y HA 0.343 4.893 4.550 0.000 0.000 0.286 17 Y C 0.121 175.791 175.900 -0.383 0.000 1.109 17 Y CA 0.754 58.686 58.100 -0.281 0.000 1.099 17 Y CB -0.224 38.013 38.460 -0.371 0.000 1.030 17 Y HN 0.072 nan 8.280 nan 0.000 0.495 18 F N -0.220 119.837 119.950 0.178 0.000 2.440 18 F HA 0.389 4.916 4.527 -0.000 0.000 0.328 18 F C 0.325 176.171 175.800 0.078 0.000 1.070 18 F CA -0.995 57.019 58.000 0.023 0.000 1.011 18 F CB 1.065 40.005 39.000 -0.100 0.000 1.226 18 F HN -0.350 nan 8.300 nan 0.000 0.491 19 T N 3.224 117.901 114.554 0.205 0.000 2.806 19 T HA 0.424 4.774 4.350 0.000 0.000 0.290 19 T C -0.911 173.923 174.700 0.223 0.000 0.966 19 T CA -0.386 61.787 62.100 0.121 0.000 1.060 19 T CB 1.070 69.929 68.868 -0.016 0.000 0.927 19 T HN 0.314 nan 8.240 nan 0.000 0.485 20 L N 4.931 126.272 121.223 0.197 0.000 2.305 20 L HA 0.413 4.753 4.340 0.000 0.000 0.284 20 L C -0.460 176.466 176.870 0.093 0.000 1.013 20 L CA -0.312 54.704 54.840 0.293 0.000 0.819 20 L CB 0.412 42.626 42.059 0.258 0.000 1.227 20 L HN 0.682 nan 8.230 nan 0.000 0.417 21 H N 3.197 122.349 119.070 0.137 0.000 2.595 21 H HA 0.426 4.982 4.556 0.000 0.000 0.346 21 H C -0.791 174.591 175.328 0.090 0.000 1.181 21 H CA -1.007 55.099 56.048 0.098 0.000 1.242 21 H CB 1.922 31.735 29.762 0.084 0.000 1.652 21 H HN 0.456 nan 8.280 nan 0.000 0.548 22 N N 1.884 120.712 118.700 0.213 0.000 2.524 22 N HA 0.239 4.979 4.740 0.000 0.000 0.261 22 N C -1.061 174.539 175.510 0.149 0.000 0.998 22 N CA -0.365 52.771 53.050 0.144 0.000 0.915 22 N CB 0.569 39.112 38.487 0.094 0.000 1.187 22 N HN 0.460 nan 8.380 nan 0.000 0.507 23 I N 1.940 122.604 120.570 0.156 0.000 2.336 23 I HA 0.239 4.409 4.170 0.000 0.000 0.292 23 I C 0.195 176.421 176.117 0.181 0.000 0.991 23 I CA -0.365 61.035 61.300 0.167 0.000 1.227 23 I CB 1.530 39.628 38.000 0.164 0.000 1.366 23 I HN 0.182 nan 8.210 nan 0.000 0.466 24 T N 6.352 120.991 114.554 0.141 0.000 2.771 24 T HA 0.542 4.892 4.350 0.000 0.000 0.281 24 T C -0.826 173.960 174.700 0.144 0.000 0.982 24 T CA -0.393 61.748 62.100 0.068 0.000 0.978 24 T CB 0.584 69.469 68.868 0.028 0.000 0.930 24 T HN 0.463 nan 8.240 nan 0.000 0.447 25 Y N -0.205 120.131 120.300 0.059 0.000 2.588 25 Y HA 0.787 5.337 4.550 0.000 0.000 0.343 25 Y C -1.358 174.590 175.900 0.081 0.000 1.065 25 Y CA -1.621 56.513 58.100 0.056 0.000 1.038 25 Y CB 1.248 39.733 38.460 0.043 0.000 1.297 25 Y HN 0.265 nan 8.280 nan 0.000 0.467 26 D N 2.912 123.452 120.400 0.233 0.000 2.308 26 D HA 0.481 5.121 4.640 0.000 0.000 0.242 26 D C -1.270 175.170 176.300 0.233 0.000 1.059 26 D CA -0.222 53.870 54.000 0.152 0.000 0.830 26 D CB 1.951 42.797 40.800 0.077 0.000 1.161 26 D HN 0.701 nan 8.370 nan 0.000 0.494 27 L N -0.321 121.046 121.223 0.240 0.000 2.385 27 L HA 0.656 4.996 4.340 0.000 0.000 0.273 27 L C -0.217 176.731 176.870 0.129 0.000 0.990 27 L CA -0.557 54.404 54.840 0.201 0.000 0.821 27 L CB 1.532 43.745 42.059 0.257 0.000 1.279 27 L HN 0.033 nan 8.230 nan 0.000 0.412 28 T N 2.803 117.407 114.554 0.083 0.000 2.869 28 T HA 0.497 4.847 4.350 0.000 0.000 0.295 28 T C 0.491 175.222 174.700 0.051 0.000 0.987 28 T CA -0.335 61.799 62.100 0.056 0.000 1.109 28 T CB 0.601 69.492 68.868 0.038 0.000 0.932 28 T HN 0.615 nan 8.240 nan 0.000 0.518 29 R N 1.352 121.878 120.500 0.045 0.000 2.517 29 R HA 0.495 4.835 4.340 0.000 0.000 0.250 29 R C 1.954 178.268 176.300 0.024 0.000 1.213 29 R CA -0.574 55.549 56.100 0.037 0.000 1.146 29 R CB 0.092 30.415 30.300 0.038 0.000 1.279 29 R HN 0.615 nan 8.270 nan 0.000 0.597 30 K N 0.930 121.341 120.400 0.019 0.000 2.362 30 K HA -0.115 4.205 4.320 0.000 0.000 0.200 30 K C 0.945 177.551 176.600 0.011 0.000 1.046 30 K CA 2.097 58.391 56.287 0.013 0.000 0.952 30 K CB -0.691 31.815 32.500 0.010 0.000 0.753 30 K HN 0.741 nan 8.250 nan 0.000 0.466 31 D N -3.274 117.134 120.400 0.013 0.000 2.360 31 D HA 0.214 4.854 4.640 0.000 0.000 0.210 31 D C 1.232 177.537 176.300 0.010 0.000 1.047 31 D CA 0.727 54.733 54.000 0.010 0.000 0.854 31 D CB 0.230 41.036 40.800 0.009 0.000 0.936 31 D HN 0.559 nan 8.370 nan 0.000 0.514 32 G N 0.244 109.052 108.800 0.013 0.000 2.213 32 G HA2 -0.268 3.692 3.960 0.000 0.000 0.226 32 G HA3 -0.268 3.692 3.960 0.000 0.000 0.226 32 G C -0.051 174.857 174.900 0.013 0.000 0.992 32 G CA -0.194 44.914 45.100 0.012 0.000 0.632 32 G HN 0.388 nan 8.290 nan 0.000 0.511 33 E N 0.356 120.564 120.200 0.013 0.000 2.384 33 E HA 0.402 4.752 4.350 0.000 0.000 0.266 33 E C 0.049 176.659 176.600 0.017 0.000 1.012 33 E CA -0.129 56.277 56.400 0.010 0.000 0.901 33 E CB 1.650 31.354 29.700 0.007 0.000 0.967 33 E HN 0.133 nan 8.360 nan 0.000 0.435 34 V N 5.744 125.664 119.914 0.009 0.000 2.350 34 V HA 0.306 4.426 4.120 0.000 0.000 0.276 34 V C 0.079 176.167 176.094 -0.010 0.000 1.028 34 V CA -0.322 61.986 62.300 0.014 0.000 0.860 34 V CB 0.560 32.390 31.823 0.012 0.000 0.990 34 V HN 0.528 nan 8.190 nan 0.000 0.453 35 I N 5.932 126.497 120.570 -0.008 0.000 2.465 35 I HA 0.564 4.734 4.170 0.000 0.000 0.291 35 I C 0.146 176.146 176.117 -0.195 0.000 1.014 35 I CA -0.739 60.499 61.300 -0.103 0.000 1.093 35 I CB 2.004 39.948 38.000 -0.092 0.000 1.267 35 I HN 0.688 nan 8.210 nan 0.000 0.431 36 R N 4.475 124.791 120.500 -0.307 0.000 2.540 36 R HA 0.683 5.023 4.340 0.000 0.000 0.287 36 R C -1.423 174.493 176.300 -0.640 0.000 0.980 36 R CA -0.569 55.325 56.100 -0.343 0.000 0.966 36 R CB 1.322 31.511 30.300 -0.186 0.000 1.106 36 R HN 0.540 nan 8.270 nan 0.000 0.480 37 H N 0.380 119.156 119.070 -0.489 0.000 2.797 37 H HA 0.482 5.038 4.556 0.000 0.000 0.372 37 H C -0.984 174.061 175.328 -0.472 0.000 1.168 37 H CA -1.034 54.717 56.048 -0.495 0.000 1.163 37 H CB 2.064 31.449 29.762 -0.629 0.000 1.778 37 H HN 0.460 nan 8.280 nan 0.000 0.551 38 K N 1.848 122.180 120.400 -0.113 0.000 2.397 38 K HA 0.638 4.958 4.320 0.000 0.000 0.253 38 K C -0.742 175.880 176.600 0.038 0.000 0.932 38 K CA -0.752 55.512 56.287 -0.037 0.000 0.795 38 K CB 2.399 34.887 32.500 -0.019 0.000 1.159 38 K HN 0.459 nan 8.250 nan 0.000 0.424 39 R N 1.332 121.894 120.500 0.103 0.000 2.626 39 R HA 0.189 4.529 4.340 0.000 0.000 0.274 39 R C -1.096 175.277 176.300 0.122 0.000 1.031 39 R CA -0.796 55.376 56.100 0.120 0.000 0.898 39 R CB 2.377 32.780 30.300 0.170 0.000 1.222 39 R HN 0.560 nan 8.270 nan 0.000 0.455 40 E N 1.398 121.659 120.200 0.102 0.000 2.289 40 E HA 0.263 4.613 4.350 0.000 0.000 0.278 40 E C -0.921 175.756 176.600 0.130 0.000 1.032 40 E CA -0.244 56.225 56.400 0.116 0.000 0.854 40 E CB 1.532 31.285 29.700 0.089 0.000 1.046 40 E HN 0.103 nan 8.360 nan 0.000 0.409 41 V N 4.436 124.453 119.914 0.172 0.000 2.443 41 V HA 0.128 4.248 4.120 0.000 0.000 0.293 41 V C -1.185 175.081 176.094 0.287 0.000 1.021 41 V CA -0.870 61.526 62.300 0.161 0.000 0.848 41 V CB 0.922 32.778 31.823 0.055 0.000 0.998 41 V HN 0.563 nan 8.190 nan 0.000 0.424 42 Y N 3.858 124.218 120.300 0.099 0.000 2.341 42 Y HA 0.602 5.152 4.550 0.000 0.000 0.340 42 Y C -0.225 175.730 175.900 0.092 0.000 0.997 42 Y CA -1.242 56.927 58.100 0.115 0.000 1.149 42 Y CB 1.391 39.894 38.460 0.072 0.000 1.171 42 Y HN 0.707 nan 8.280 nan 0.000 0.494 43 D N 5.980 126.286 120.400 -0.157 0.000 2.464 43 D HA 0.235 4.875 4.640 0.000 0.000 0.243 43 D C -0.099 175.977 176.300 -0.373 0.000 1.104 43 D CA -0.563 53.329 54.000 -0.179 0.000 0.883 43 D CB 0.472 41.296 40.800 0.040 0.000 1.050 43 D HN 0.776 nan 8.370 nan 0.000 0.524 44 R N 2.572 122.715 120.500 -0.594 0.000 2.552 44 R HA 0.528 4.868 4.340 0.000 0.000 0.314 44 R C 0.896 176.932 176.300 -0.441 0.000 1.041 44 R CA -0.391 55.159 56.100 -0.917 0.000 1.076 44 R CB 0.125 29.412 30.300 -1.688 0.000 1.290 44 R HN 0.358 nan 8.270 nan 0.000 0.563 45 G N 1.408 110.120 108.800 -0.147 0.000 2.787 45 G HA2 -0.242 3.718 3.960 0.000 0.000 0.685 45 G HA3 -0.242 3.718 3.960 0.000 0.000 0.685 45 G C -1.113 173.764 174.900 -0.038 0.000 1.437 45 G CA -0.788 44.297 45.100 -0.026 0.000 0.872 45 G HN 0.325 nan 8.290 nan 0.000 0.566 46 N N -0.008 118.705 118.700 0.022 0.000 2.434 46 N HA 0.725 5.465 4.740 0.000 0.000 0.266 46 N C 0.710 176.258 175.510 0.063 0.000 1.223 46 N CA 0.557 53.634 53.050 0.046 0.000 0.972 46 N CB 1.490 40.045 38.487 0.113 0.000 1.207 46 N HN 1.305 nan 8.380 nan 0.000 0.525 47 G N -1.762 107.091 108.800 0.089 0.000 2.788 47 G HA2 0.744 4.704 3.960 0.000 0.000 0.293 47 G HA3 0.744 4.704 3.960 0.000 0.000 0.293 47 G C -1.859 173.130 174.900 0.148 0.000 1.392 47 G CA -0.497 44.651 45.100 0.080 0.000 0.810 47 G HN 0.670 nan 8.290 nan 0.000 0.508 48 A N -1.049 121.821 122.820 0.083 0.000 2.539 48 A HA 0.897 5.217 4.320 0.000 0.000 0.296 48 A C -0.682 176.906 177.584 0.007 0.000 1.073 48 A CA -0.356 51.755 52.037 0.123 0.000 0.700 48 A CB 2.027 21.146 19.000 0.198 0.000 1.296 48 A HN 1.286 nan 8.150 nan 0.000 0.405 49 T N 0.723 115.256 114.554 -0.034 0.000 2.900 49 T HA 0.689 5.039 4.350 0.000 0.000 0.303 49 T C -1.543 173.175 174.700 0.030 0.000 1.142 49 T CA -0.299 61.746 62.100 -0.092 0.000 1.007 49 T CB 0.872 69.567 68.868 -0.288 0.000 1.156 49 T HN 0.961 nan 8.240 nan 0.000 0.490 50 I N 3.861 124.455 120.570 0.041 0.000 2.656 50 I HA 0.616 4.786 4.170 0.000 0.000 0.292 50 I C -1.775 174.396 176.117 0.090 0.000 1.144 50 I CA -1.203 60.159 61.300 0.103 0.000 1.038 50 I CB 1.795 39.833 38.000 0.064 0.000 1.244 50 I HN 0.563 nan 8.210 nan 0.000 0.420 51 L N 8.329 129.637 121.223 0.142 0.000 2.262 51 L HA 0.504 4.844 4.340 0.000 0.000 0.288 51 L C -1.323 175.654 176.870 0.178 0.000 1.035 51 L CA -0.140 54.794 54.840 0.158 0.000 0.820 51 L CB 0.953 43.135 42.059 0.206 0.000 1.204 51 L HN 0.465 nan 8.230 nan 0.000 0.424 52 L N 7.140 128.416 121.223 0.088 0.000 2.283 52 L HA 0.347 4.687 4.340 0.000 0.000 0.287 52 L C -0.622 176.375 176.870 0.212 0.000 1.073 52 L CA -0.565 54.301 54.840 0.045 0.000 0.822 52 L CB 0.074 42.004 42.059 -0.216 0.000 1.186 52 L HN 0.659 nan 8.230 nan 0.000 0.436 53 Y N 2.035 122.448 120.300 0.188 0.000 2.598 53 Y HA 0.620 5.170 4.550 0.000 0.000 0.340 53 Y C -0.588 175.260 175.900 -0.087 0.000 1.038 53 Y CA -1.349 56.813 58.100 0.103 0.000 1.100 53 Y CB 1.398 39.800 38.460 -0.098 0.000 1.281 53 Y HN 0.433 nan 8.280 nan 0.000 0.488 54 N N 0.758 119.401 118.700 -0.096 0.000 2.533 54 N HA 0.156 4.896 4.740 0.000 0.000 0.289 54 N C -0.525 174.924 175.510 -0.101 0.000 1.103 54 N CA -0.214 52.586 53.050 -0.417 0.000 0.877 54 N CB 2.087 40.048 38.487 -0.877 0.000 1.419 54 N HN 0.932 nan 8.380 nan 0.000 0.517 55 T N 1.972 116.512 114.554 -0.024 0.000 2.915 55 T HA -0.101 4.249 4.350 0.000 0.000 0.269 55 T C 2.186 176.870 174.700 -0.028 0.000 1.071 55 T CA 2.068 64.178 62.100 0.017 0.000 1.132 55 T CB 0.081 68.979 68.868 0.049 0.000 0.878 55 T HN 0.704 nan 8.240 nan 0.000 0.479 56 K N 2.888 123.242 120.400 -0.077 0.000 1.971 56 K HA -0.152 4.168 4.320 0.000 0.000 0.221 56 K C 1.873 178.454 176.600 -0.033 0.000 1.050 56 K CA 1.843 58.093 56.287 -0.061 0.000 0.967 56 K CB -1.092 31.351 32.500 -0.094 0.000 0.733 56 K HN 0.714 nan 8.250 nan 0.000 0.445 57 K N 0.135 120.511 120.400 -0.040 0.000 2.437 57 K HA 0.120 4.441 4.320 0.000 0.000 0.198 57 K C -0.402 176.219 176.600 0.036 0.000 1.024 57 K CA -0.163 56.127 56.287 0.005 0.000 1.148 57 K CB 0.540 33.051 32.500 0.017 0.000 0.860 57 K HN 0.210 nan 8.250 nan 0.000 0.515 58 K N 1.177 121.595 120.400 0.030 0.000 3.077 58 K HA -0.149 4.171 4.320 0.000 0.000 0.264 58 K C -0.238 176.439 176.600 0.128 0.000 1.008 58 K CA 1.594 57.925 56.287 0.072 0.000 0.740 58 K CB -2.750 29.809 32.500 0.099 0.000 1.273 58 K HN 0.786 nan 8.250 nan 0.000 0.477 59 T N -3.483 111.141 114.554 0.117 0.000 2.926 59 T HA 0.805 5.155 4.350 0.000 0.000 0.289 59 T C 0.317 175.161 174.700 0.240 0.000 1.054 59 T CA -0.328 61.888 62.100 0.193 0.000 1.015 59 T CB 2.755 71.743 68.868 0.200 0.000 1.167 59 T HN 0.302 nan 8.240 nan 0.000 0.526 60 V N -1.697 118.369 119.914 0.253 0.000 3.040 60 V HA 0.898 5.018 4.120 0.000 0.000 0.312 60 V C -0.912 175.245 176.094 0.105 0.000 1.115 60 V CA -1.069 61.369 62.300 0.230 0.000 0.998 60 V CB 1.680 33.645 31.823 0.238 0.000 1.042 60 V HN 0.878 nan 8.190 nan 0.000 0.433 61 V N 4.030 123.920 119.914 -0.040 0.000 2.459 61 V HA 0.651 4.771 4.120 0.000 0.000 0.295 61 V C -0.101 175.967 176.094 -0.042 0.000 1.029 61 V CA -0.250 61.959 62.300 -0.152 0.000 0.874 61 V CB 1.192 32.719 31.823 -0.493 0.000 0.985 61 V HN 0.846 nan 8.190 nan 0.000 0.438 62 L N 4.924 126.148 121.223 0.002 0.000 2.250 62 L HA 0.733 5.073 4.340 0.000 0.000 0.252 62 L C -0.649 176.236 176.870 0.025 0.000 1.054 62 L CA -0.941 53.916 54.840 0.028 0.000 0.856 62 L CB 2.325 44.417 42.059 0.055 0.000 1.443 62 L HN 0.639 nan 8.230 nan 0.000 0.427 63 I N -1.293 119.295 120.570 0.030 0.000 3.042 63 I HA 0.729 4.899 4.170 0.000 0.000 0.310 63 I C -1.021 175.116 176.117 0.033 0.000 1.117 63 I CA -0.859 60.458 61.300 0.029 0.000 1.003 63 I CB 2.422 40.437 38.000 0.024 0.000 1.228 63 I HN 0.567 nan 8.210 nan 0.000 0.443 64 R N 2.782 123.302 120.500 0.033 0.000 2.574 64 R HA 0.583 4.923 4.340 0.000 0.000 0.288 64 R C -1.816 174.509 176.300 0.043 0.000 1.004 64 R CA -0.325 55.798 56.100 0.038 0.000 0.895 64 R CB 2.059 32.383 30.300 0.040 0.000 1.191 64 R HN 0.968 nan 8.270 nan 0.000 0.444 65 Q N 3.398 123.227 119.800 0.049 0.000 2.522 65 Q HA 0.258 4.598 4.340 0.000 0.000 0.285 65 Q C -1.531 174.524 176.000 0.092 0.000 0.982 65 Q CA -0.945 54.901 55.803 0.071 0.000 0.805 65 Q CB 1.252 30.025 28.738 0.058 0.000 1.457 65 Q HN 0.441 nan 8.270 nan 0.000 0.394 66 F N 1.726 121.664 119.950 -0.021 0.000 2.518 66 F HA 0.401 4.928 4.527 0.001 0.000 0.359 66 F C -0.489 175.306 175.800 -0.008 0.000 1.118 66 F CA 0.165 58.145 58.000 -0.035 0.000 1.287 66 F CB 0.720 39.665 39.000 -0.092 0.000 1.132 66 F HN 0.422 nan 8.300 nan 0.000 0.587 67 R N 6.048 126.024 120.500 -0.873 0.000 2.507 67 R HA 0.231 4.571 4.340 0.000 0.000 0.298 67 R C 0.579 176.450 176.300 -0.715 0.000 1.087 67 R CA -0.219 55.554 56.100 -0.544 0.000 0.917 67 R CB 1.021 31.180 30.300 -0.236 0.000 1.173 67 R HN 0.680 nan 8.270 nan 0.000 0.472 68 V N 0.835 120.472 119.914 -0.462 0.000 2.324 68 V HA -0.257 3.863 4.120 0.000 0.000 0.250 68 V C 2.237 178.356 176.094 0.041 0.000 1.060 68 V CA 2.156 64.415 62.300 -0.068 0.000 1.042 68 V CB -0.903 31.035 31.823 0.191 0.000 0.650 68 V HN 0.656 nan 8.190 nan 0.000 0.450 69 A N 1.518 124.336 122.820 -0.002 0.000 1.948 69 A HA -0.245 4.075 4.320 0.000 0.000 0.220 69 A C 2.516 180.101 177.584 0.003 0.000 1.177 69 A CA 3.153 55.200 52.037 0.016 0.000 0.636 69 A CB -1.168 17.840 19.000 0.014 0.000 0.815 69 A HN 0.796 nan 8.150 nan 0.000 0.449 70 T N -5.547 108.991 114.554 -0.027 0.000 3.009 70 T HA -0.139 4.211 4.350 0.000 0.000 0.258 70 T C 1.622 176.342 174.700 0.033 0.000 1.063 70 T CA 1.203 63.296 62.100 -0.012 0.000 1.139 70 T CB -0.460 68.390 68.868 -0.029 0.000 0.890 70 T HN 0.568 nan 8.240 nan 0.000 0.471 71 W N 3.109 124.308 121.300 -0.169 0.000 2.342 71 W HA -0.062 4.598 4.660 -0.000 0.000 0.297 71 W C 1.938 178.454 176.519 -0.005 0.000 1.213 71 W CA 1.560 58.859 57.345 -0.077 0.000 1.251 71 W CB -0.346 29.077 29.460 -0.061 0.000 1.136 71 W HN 0.243 nan 8.180 nan 0.000 0.526 72 V N 0.179 120.056 119.914 -0.061 0.000 3.646 72 V HA 0.175 4.295 4.120 0.000 0.000 0.277 72 V C 0.141 176.141 176.094 -0.156 0.000 1.274 72 V CA 1.155 63.320 62.300 -0.226 0.000 1.164 72 V CB -0.954 30.825 31.823 -0.073 0.000 0.926 72 V HN 0.272 nan 8.190 nan 0.000 0.442 73 N N 0.613 119.249 118.700 -0.107 0.000 2.687 73 N HA 0.479 5.219 4.740 0.000 0.000 0.275 73 N C 0.810 176.285 175.510 -0.058 0.000 1.789 73 N CA 0.578 53.584 53.050 -0.074 0.000 0.806 73 N CB 0.733 39.196 38.487 -0.040 0.000 1.256 73 N HN 0.461 nan 8.380 nan 0.000 0.500 74 G N 1.056 109.808 108.800 -0.080 0.000 2.241 74 G HA2 -0.298 3.662 3.960 0.000 0.000 0.244 74 G HA3 -0.298 3.662 3.960 0.000 0.000 0.244 74 G C 0.129 175.020 174.900 -0.016 0.000 0.998 74 G CA 0.006 45.078 45.100 -0.048 0.000 0.621 74 G HN 0.567 nan 8.290 nan 0.000 0.519 75 N N 1.711 120.414 118.700 0.006 0.000 2.602 75 N HA 0.370 5.110 4.740 0.000 0.000 0.238 75 N C 1.370 176.979 175.510 0.165 0.000 1.084 75 N CA 0.398 53.490 53.050 0.070 0.000 0.952 75 N CB 0.206 38.735 38.487 0.070 0.000 1.244 75 N HN 0.569 nan 8.380 nan 0.000 0.512 76 E N 0.743 121.023 120.200 0.133 0.000 2.132 76 E HA -0.307 4.043 4.350 0.000 0.000 0.218 76 E C 1.055 177.895 176.600 0.400 0.000 1.058 76 E CA 2.375 58.894 56.400 0.198 0.000 0.882 76 E CB -0.014 29.764 29.700 0.130 0.000 0.774 76 E HN 0.742 nan 8.360 nan 0.000 0.467 77 S N -1.548 114.340 115.700 0.314 0.000 2.524 77 S HA 0.228 4.698 4.470 0.000 0.000 0.216 77 S C 1.652 176.474 174.600 0.371 0.000 0.987 77 S CA 0.439 58.823 58.200 0.306 0.000 0.909 77 S CB 0.890 64.197 63.200 0.178 0.000 0.781 77 S HN 0.516 nan 8.310 nan 0.000 0.521 78 G N 0.839 109.848 108.800 0.347 0.000 2.212 78 G HA2 -0.262 3.698 3.960 0.000 0.000 0.266 78 G HA3 -0.262 3.698 3.960 0.000 0.000 0.266 78 G C 0.023 174.883 174.900 -0.067 0.000 0.978 78 G CA 0.265 45.393 45.100 0.046 0.000 0.632 78 G HN 0.527 nan 8.290 nan 0.000 0.537 79 Q N -0.325 119.539 119.800 0.108 0.000 2.313 79 Q HA 0.602 4.942 4.340 0.000 0.000 0.266 79 Q C -0.178 175.842 176.000 0.034 0.000 0.989 79 Q CA 0.079 55.931 55.803 0.083 0.000 0.890 79 Q CB 1.657 30.456 28.738 0.102 0.000 1.200 79 Q HN 0.504 nan 8.270 nan 0.000 0.396 80 L N 3.490 124.723 121.223 0.017 0.000 2.436 80 L HA 0.497 4.837 4.340 0.000 0.000 0.268 80 L C -1.117 175.769 176.870 0.026 0.000 0.974 80 L CA -0.289 54.559 54.840 0.014 0.000 0.826 80 L CB 1.773 43.826 42.059 -0.010 0.000 1.291 80 L HN 0.568 nan 8.230 nan 0.000 0.406 81 I N 4.386 124.976 120.570 0.033 0.000 2.304 81 I HA 0.375 4.545 4.170 0.000 0.000 0.291 81 I C -0.308 175.833 176.117 0.041 0.000 1.018 81 I CA -0.148 61.175 61.300 0.039 0.000 1.260 81 I CB 0.836 38.862 38.000 0.043 0.000 1.390 81 I HN 0.664 nan 8.210 nan 0.000 0.475 82 E N 3.797 124.020 120.200 0.039 0.000 2.445 82 E HA 0.475 4.825 4.350 0.000 0.000 0.273 82 E C -1.003 175.623 176.600 0.043 0.000 0.961 82 E CA -1.050 55.375 56.400 0.042 0.000 0.807 82 E CB 1.391 31.108 29.700 0.029 0.000 1.362 82 E HN 0.525 nan 8.360 nan 0.000 0.453 83 S N -0.474 115.253 115.700 0.046 0.000 2.617 83 S HA 0.196 4.666 4.470 0.000 0.000 0.269 83 S C 0.461 175.071 174.600 0.017 0.000 1.292 83 S CA -1.064 57.161 58.200 0.043 0.000 1.010 83 S CB 1.029 64.262 63.200 0.056 0.000 0.944 83 S HN 0.701 nan 8.310 nan 0.000 0.536 84 C N 2.133 121.440 119.300 0.013 0.000 2.611 84 C HA 0.559 5.019 4.460 0.000 0.000 0.416 84 C C 0.465 175.449 174.990 -0.010 0.000 1.366 84 C CA 0.648 59.668 59.018 0.002 0.000 1.761 84 C CB -1.689 26.050 27.740 -0.001 0.000 2.619 84 C HN 1.224 nan 8.230 nan 0.000 0.606 85 A N 4.150 126.964 122.820 -0.010 0.000 2.566 85 A HA 0.928 5.248 4.320 0.000 0.000 0.290 85 A C -0.439 177.143 177.584 -0.004 0.000 1.071 85 A CA 0.095 52.121 52.037 -0.019 0.000 0.658 85 A CB 0.720 19.694 19.000 -0.043 0.000 1.285 85 A HN 2.216 nan 8.150 nan 0.000 0.427 86 G N -0.790 108.010 108.800 0.000 0.000 2.523 86 G HA2 0.585 4.545 3.960 0.000 0.000 0.291 86 G HA3 0.585 4.545 3.960 0.000 0.000 0.291 86 G C -1.437 173.481 174.900 0.030 0.000 1.450 86 G CA -0.794 44.318 45.100 0.021 0.000 0.790 86 G HN 0.894 nan 8.290 nan 0.000 0.496 87 L N 1.361 122.617 121.223 0.056 0.000 2.416 87 L HA 0.228 4.568 4.340 0.000 0.000 0.272 87 L C 1.869 178.771 176.870 0.054 0.000 1.161 87 L CA -0.673 54.207 54.840 0.067 0.000 0.845 87 L CB 0.913 43.048 42.059 0.127 0.000 1.119 87 L HN 0.513 nan 8.230 nan 0.000 0.464 88 L N 0.955 122.206 121.223 0.046 0.000 2.043 88 L HA -0.202 4.138 4.340 0.000 0.000 0.212 88 L C 0.335 177.219 176.870 0.023 0.000 1.075 88 L CA 0.846 55.700 54.840 0.022 0.000 0.752 88 L CB -0.529 41.541 42.059 0.017 0.000 0.891 88 L HN 0.752 nan 8.230 nan 0.000 0.432 89 D N 0.058 120.485 120.400 0.045 0.000 2.802 89 D HA -0.216 4.424 4.640 0.000 0.000 0.229 89 D C 0.886 177.196 176.300 0.016 0.000 1.203 89 D CA 1.067 55.090 54.000 0.039 0.000 0.712 89 D CB -1.217 39.610 40.800 0.045 0.000 0.973 89 D HN 0.538 nan 8.370 nan 0.000 0.407 90 N N -1.306 117.401 118.700 0.013 0.000 2.955 90 N HA -0.261 4.479 4.740 0.000 0.000 0.230 90 N C 0.259 175.765 175.510 -0.007 0.000 0.891 90 N CA 1.757 54.809 53.050 0.003 0.000 1.002 90 N CB -1.323 37.164 38.487 -0.000 0.000 1.063 90 N HN 0.500 nan 8.380 nan 0.000 0.601 91 D N -0.083 120.310 120.400 -0.012 0.000 2.387 91 D HA 0.428 5.068 4.640 0.000 0.000 0.251 91 D C 0.259 176.533 176.300 -0.043 0.000 1.141 91 D CA -0.260 53.724 54.000 -0.027 0.000 0.987 91 D CB 0.773 41.554 40.800 -0.032 0.000 1.116 91 D HN 0.680 nan 8.370 nan 0.000 0.491 92 E N 0.393 120.561 120.200 -0.053 0.000 2.301 92 E HA 0.113 4.463 4.350 0.000 0.000 0.275 92 E C -1.702 174.838 176.600 -0.101 0.000 1.030 92 E CA -1.773 54.585 56.400 -0.070 0.000 0.852 92 E CB 1.449 31.120 29.700 -0.049 0.000 1.060 92 E HN -0.015 nan 8.360 nan 0.000 0.401 93 P HA -0.270 nan 4.420 nan 0.000 0.216 93 P C 0.815 178.034 177.300 -0.134 0.000 1.167 93 P CA 1.640 64.660 63.100 -0.133 0.000 0.914 93 P CB 0.171 31.736 31.700 -0.225 0.000 0.793 94 E N -0.726 119.396 120.200 -0.130 0.000 2.110 94 E HA -0.152 4.198 4.350 0.000 0.000 0.193 94 E C 1.799 178.232 176.600 -0.277 0.000 0.988 94 E CA 1.020 57.201 56.400 -0.364 0.000 0.804 94 E CB -0.293 29.312 29.700 -0.158 0.000 0.745 94 E HN -0.048 nan 8.360 nan 0.000 0.458 95 V N 0.660 120.479 119.914 -0.158 0.000 2.270 95 V HA -0.303 3.817 4.120 0.000 0.000 0.245 95 V C 2.633 178.654 176.094 -0.122 0.000 1.043 95 V CA 1.643 63.872 62.300 -0.118 0.000 1.014 95 V CB -0.568 31.210 31.823 -0.075 0.000 0.645 95 V HN 0.629 nan 8.190 nan 0.000 0.447 96 C N 0.119 119.352 119.300 -0.112 0.000 2.398 96 C HA -0.199 4.261 4.460 0.000 0.000 0.276 96 C C 2.572 177.494 174.990 -0.114 0.000 1.222 96 C CA 1.463 60.428 59.018 -0.088 0.000 1.746 96 C CB -0.970 26.733 27.740 -0.061 0.000 2.039 96 C HN 0.562 nan 8.230 nan 0.000 0.470 97 I N 1.032 121.486 120.570 -0.193 0.000 2.394 97 I HA -0.069 4.101 4.170 0.000 0.000 0.251 97 I C 2.676 178.672 176.117 -0.202 0.000 1.136 97 I CA 1.464 62.628 61.300 -0.228 0.000 1.425 97 I CB -0.697 37.033 38.000 -0.449 0.000 1.079 97 I HN 0.325 nan 8.210 nan 0.000 0.425 98 R N 0.088 120.464 120.500 -0.206 0.000 2.075 98 R HA -0.123 4.218 4.340 0.000 0.000 0.232 98 R C 2.244 178.492 176.300 -0.087 0.000 1.126 98 R CA 1.349 57.364 56.100 -0.143 0.000 0.963 98 R CB -0.244 29.978 30.300 -0.131 0.000 0.858 98 R HN 0.335 nan 8.270 nan 0.000 0.435 99 K N 0.453 120.806 120.400 -0.078 0.000 2.009 99 K HA -0.158 4.162 4.320 0.000 0.000 0.210 99 K C 2.010 178.586 176.600 -0.040 0.000 1.049 99 K CA 1.253 57.510 56.287 -0.050 0.000 0.929 99 K CB -0.062 32.413 32.500 -0.042 0.000 0.714 99 K HN 0.088 nan 8.250 nan 0.000 0.440 100 E N 0.746 120.918 120.200 -0.045 0.000 2.065 100 E HA -0.249 4.101 4.350 0.000 0.000 0.201 100 E C 2.100 178.686 176.600 -0.023 0.000 1.016 100 E CA 1.591 57.973 56.400 -0.030 0.000 0.818 100 E CB -0.463 29.216 29.700 -0.034 0.000 0.749 100 E HN 0.354 nan 8.360 nan 0.000 0.453 101 A N 1.252 124.054 122.820 -0.031 0.000 1.873 101 A HA -0.208 4.112 4.320 0.000 0.000 0.218 101 A C 2.422 180.014 177.584 0.013 0.000 1.193 101 A CA 1.736 53.769 52.037 -0.007 0.000 0.629 101 A CB -0.823 18.167 19.000 -0.015 0.000 0.826 101 A HN 0.218 nan 8.150 nan 0.000 0.447 102 I N -0.812 119.756 120.570 -0.004 0.000 2.179 102 I HA -0.262 3.908 4.170 0.000 0.000 0.242 102 I C 2.600 178.705 176.117 -0.020 0.000 1.088 102 I CA 1.782 63.076 61.300 -0.010 0.000 1.357 102 I CB -0.478 37.510 38.000 -0.020 0.000 1.051 102 I HN 0.446 nan 8.210 nan 0.000 0.409 103 E N 0.519 120.708 120.200 -0.018 0.000 2.047 103 E HA -0.210 4.140 4.350 0.000 0.000 0.191 103 E C 2.089 178.681 176.600 -0.013 0.000 0.987 103 E CA 1.198 57.588 56.400 -0.017 0.000 0.799 103 E CB 0.024 29.716 29.700 -0.012 0.000 0.752 103 E HN 0.518 nan 8.360 nan 0.000 0.449 104 E N -0.541 119.656 120.200 -0.005 0.000 2.170 104 E HA -0.073 4.277 4.350 0.000 0.000 0.191 104 E C 1.957 178.560 176.600 0.005 0.000 0.981 104 E CA 1.484 57.884 56.400 0.001 0.000 0.830 104 E CB 0.257 29.961 29.700 0.006 0.000 0.775 104 E HN 0.262 nan 8.360 nan 0.000 0.470 105 T N -3.933 110.631 114.554 0.018 0.000 2.971 105 T HA 0.300 4.650 4.350 0.000 0.000 0.252 105 T C 1.537 176.210 174.700 -0.046 0.000 1.022 105 T CA 0.521 62.651 62.100 0.049 0.000 0.980 105 T CB 0.967 69.932 68.868 0.162 0.000 1.044 105 T HN 0.230 nan 8.240 nan 0.000 0.501 106 G N 0.673 109.427 108.800 -0.077 0.000 2.179 106 G HA2 -0.235 3.725 3.960 0.000 0.000 0.260 106 G HA3 -0.235 3.725 3.960 0.000 0.000 0.260 106 G C -0.247 174.500 174.900 -0.255 0.000 0.977 106 G CA 0.145 45.133 45.100 -0.186 0.000 0.641 106 G HN 0.624 nan 8.290 nan 0.000 0.533 107 Y N 0.834 121.099 120.300 -0.059 0.000 2.326 107 Y HA 0.548 5.098 4.550 0.000 0.000 0.337 107 Y C 0.617 176.494 175.900 -0.037 0.000 1.023 107 Y CA -0.771 57.301 58.100 -0.046 0.000 1.143 107 Y CB 1.355 39.765 38.460 -0.083 0.000 1.183 107 Y HN 0.202 nan 8.280 nan 0.000 0.485 108 E N 4.260 124.535 120.200 0.124 0.000 2.014 108 E HA 0.392 4.742 4.350 0.000 0.000 0.275 108 E C -0.925 175.713 176.600 0.064 0.000 0.997 108 E CA -0.696 55.739 56.400 0.057 0.000 0.804 108 E CB 0.607 30.322 29.700 0.023 0.000 1.090 108 E HN 0.573 nan 8.360 nan 0.000 0.401 109 V N 2.135 122.071 119.914 0.036 0.000 2.834 109 V HA 0.579 4.699 4.120 0.000 0.000 0.301 109 V C 0.908 176.995 176.094 -0.012 0.000 1.066 109 V CA 0.099 62.406 62.300 0.011 0.000 1.052 109 V CB 1.377 33.189 31.823 -0.017 0.000 1.021 109 V HN 0.655 nan 8.190 nan 0.000 0.480 110 G N 1.560 110.349 108.800 -0.018 0.000 2.672 110 G HA2 0.122 4.082 3.960 0.000 0.000 0.200 110 G HA3 0.122 4.082 3.960 0.000 0.000 0.200 110 G C 0.326 175.212 174.900 -0.024 0.000 1.819 110 G CA -0.022 45.066 45.100 -0.020 0.000 0.902 110 G HN 0.852 nan 8.290 nan 0.000 0.512 111 E N 0.515 120.704 120.200 -0.019 0.000 2.313 111 E HA 0.374 4.724 4.350 0.000 0.000 0.276 111 E C -0.708 175.896 176.600 0.006 0.000 1.031 111 E CA -0.270 56.128 56.400 -0.004 0.000 0.857 111 E CB 1.472 31.176 29.700 0.006 0.000 1.040 111 E HN 0.243 nan 8.360 nan 0.000 0.408 112 V N 2.014 121.946 119.914 0.030 0.000 2.789 112 V HA 0.637 4.757 4.120 0.000 0.000 0.311 112 V C -0.586 175.604 176.094 0.161 0.000 1.073 112 V CA -1.096 61.252 62.300 0.080 0.000 0.921 112 V CB 1.864 33.696 31.823 0.015 0.000 1.009 112 V HN 0.674 nan 8.190 nan 0.000 0.426 113 R N 2.849 123.466 120.500 0.196 0.000 2.460 113 R HA 0.532 4.872 4.340 0.000 0.000 0.303 113 R C -0.605 175.763 176.300 0.112 0.000 0.968 113 R CA -0.727 55.458 56.100 0.142 0.000 0.889 113 R CB 1.706 32.058 30.300 0.088 0.000 1.123 113 R HN 0.960 nan 8.270 nan 0.000 0.455 114 K N 4.755 125.133 120.400 -0.036 0.000 2.227 114 K HA 0.189 4.509 4.320 0.000 0.000 0.280 114 K C 0.637 176.968 176.600 -0.449 0.000 1.041 114 K CA -0.347 55.680 56.287 -0.434 0.000 0.905 114 K CB 0.977 33.227 32.500 -0.417 0.000 1.068 114 K HN 0.623 nan 8.250 nan 0.000 0.470 115 L N 4.125 124.929 121.223 -0.699 0.000 2.145 115 L HA 0.222 4.562 4.340 0.000 0.000 0.201 115 L C 0.007 176.298 176.870 -0.965 0.000 1.075 115 L CA 0.227 54.429 54.840 -1.064 0.000 0.773 115 L CB -0.191 40.757 42.059 -1.853 0.000 0.936 115 L HN 0.629 nan 8.230 nan 0.000 0.451 116 F N -2.420 117.377 119.950 -0.254 0.000 3.032 116 F HA 0.392 4.919 4.527 -0.000 0.000 0.331 116 F C -1.487 174.208 175.800 -0.175 0.000 1.125 116 F CA -2.088 55.782 58.000 -0.215 0.000 0.873 116 F CB 0.590 39.438 39.000 -0.252 0.000 1.374 116 F HN -0.217 nan 8.300 nan 0.000 0.452 117 E N 1.961 122.211 120.200 0.083 0.000 2.155 117 E HA 0.730 5.080 4.350 0.000 0.000 0.264 117 E C -1.444 175.027 176.600 -0.215 0.000 0.886 117 E CA -0.648 55.654 56.400 -0.163 0.000 0.752 117 E CB 2.344 31.850 29.700 -0.323 0.000 1.133 117 E HN 0.544 nan 8.360 nan 0.000 0.414 118 L N 2.815 123.939 121.223 -0.166 0.000 2.381 118 L HA 0.512 4.852 4.340 0.000 0.000 0.268 118 L C -0.528 176.205 176.870 -0.228 0.000 0.997 118 L CA -1.166 53.541 54.840 -0.223 0.000 0.818 118 L CB 0.924 42.848 42.059 -0.224 0.000 1.310 118 L HN 0.518 nan 8.230 nan 0.000 0.416 122 P HA 0.056 nan 4.420 nan 0.000 0.231 122 P C 1.527 178.797 177.300 -0.050 0.000 1.158 122 P CA 0.918 63.992 63.100 -0.043 0.000 0.763 122 P CB -0.314 31.327 31.700 -0.099 0.000 0.805 123 G N 0.147 108.940 108.800 -0.013 0.000 2.422 123 G HA2 -0.024 3.936 3.960 0.000 0.000 0.218 123 G HA3 -0.024 3.936 3.960 0.000 0.000 0.218 123 G C 1.340 176.247 174.900 0.013 0.000 1.140 123 G CA 0.860 45.956 45.100 -0.006 0.000 0.775 123 G HN 0.471 nan 8.290 nan 0.000 0.545 124 G N -1.287 107.533 108.800 0.033 0.000 4.250 124 G HA2 0.400 4.360 3.960 0.000 0.000 0.242 124 G HA3 0.400 4.360 3.960 0.000 0.000 0.242 124 G C -0.696 174.266 174.900 0.104 0.000 1.075 124 G CA 0.135 45.273 45.100 0.063 0.000 0.846 124 G HN 0.287 nan 8.290 nan 0.000 0.445 125 V N 1.434 121.398 119.914 0.083 0.000 2.656 125 V HA 0.388 4.508 4.120 0.000 0.000 0.307 125 V C 1.376 177.506 176.094 0.059 0.000 1.051 125 V CA 0.091 62.451 62.300 0.100 0.000 0.893 125 V CB 1.449 33.341 31.823 0.115 0.000 0.999 125 V HN 0.286 nan 8.190 nan 0.000 0.426 126 T N -0.551 114.024 114.554 0.036 0.000 2.985 126 T HA -0.035 4.315 4.350 0.000 0.000 0.266 126 T C 0.757 175.540 174.700 0.138 0.000 1.076 126 T CA 0.522 62.657 62.100 0.057 0.000 1.135 126 T CB -0.117 68.758 68.868 0.012 0.000 0.890 126 T HN 0.722 nan 8.240 nan 0.000 0.480 127 E N 1.126 121.359 120.200 0.056 0.000 3.197 127 E HA -0.049 4.301 4.350 0.000 0.000 0.251 127 E C -0.904 175.726 176.600 0.051 0.000 0.912 127 E CA -0.155 56.263 56.400 0.029 0.000 0.960 127 E CB -0.054 29.638 29.700 -0.013 0.000 0.897 127 E HN 0.391 nan 8.360 nan 0.000 0.550 128 L N 6.737 127.929 121.223 -0.052 0.000 2.333 128 L HA 0.411 4.751 4.340 0.000 0.000 0.280 128 L C -1.221 175.543 176.870 -0.176 0.000 1.004 128 L CA -0.669 54.017 54.840 -0.256 0.000 0.820 128 L CB 1.420 43.241 42.059 -0.397 0.000 1.247 128 L HN 0.399 nan 8.230 nan 0.000 0.416 129 I N 4.320 124.794 120.570 -0.160 0.000 2.378 129 I HA 0.297 4.467 4.170 0.000 0.000 0.291 129 I C -0.449 175.597 176.117 -0.118 0.000 0.992 129 I CA -0.539 60.698 61.300 -0.105 0.000 1.154 129 I CB 1.268 39.191 38.000 -0.128 0.000 1.315 129 I HN 0.630 nan 8.210 nan 0.000 0.448 130 H N 5.997 125.053 119.070 -0.024 0.000 2.604 130 H HA 0.392 4.948 4.556 0.000 0.000 0.306 130 H C -0.788 174.466 175.328 -0.124 0.000 1.075 130 H CA -0.003 56.036 56.048 -0.014 0.000 1.357 130 H CB 0.482 30.261 29.762 0.028 0.000 1.426 130 H HN 0.220 nan 8.280 nan 0.000 0.470 131 F N 3.588 123.415 119.950 -0.204 0.000 2.408 131 F HA 0.377 4.904 4.527 0.000 0.000 0.344 131 F C -0.368 175.099 175.800 -0.555 0.000 1.112 131 F CA -0.451 57.406 58.000 -0.238 0.000 1.096 131 F CB 0.415 39.291 39.000 -0.207 0.000 1.129 131 F HN 0.388 nan 8.300 nan 0.000 0.486 132 F N 3.543 123.493 119.950 -0.001 0.000 2.588 132 F HA 0.694 5.221 4.527 0.000 0.000 0.314 132 F C -0.222 175.577 175.800 -0.001 0.000 1.069 132 F CA -1.272 56.708 58.000 -0.033 0.000 0.931 132 F CB 1.984 40.972 39.000 -0.020 0.000 1.260 132 F HN 0.256 nan 8.300 nan 0.000 0.465 133 I N 0.420 121.130 120.570 0.233 0.000 2.730 133 I HA 1.014 5.184 4.170 0.000 0.000 0.298 133 I C -1.321 174.950 176.117 0.257 0.000 1.089 133 I CA -0.946 60.508 61.300 0.257 0.000 1.041 133 I CB 2.232 40.395 38.000 0.271 0.000 1.235 133 I HN 0.656 nan 8.210 nan 0.000 0.423 134 A N 4.096 127.033 122.820 0.195 0.000 2.532 134 A HA 0.496 4.816 4.320 0.000 0.000 0.296 134 A C -1.024 176.336 177.584 -0.374 0.000 1.058 134 A CA -0.687 51.340 52.037 -0.016 0.000 0.729 134 A CB 1.295 20.288 19.000 -0.011 0.000 1.285 134 A HN 0.895 nan 8.150 nan 0.000 0.396 135 E N 1.996 121.777 120.200 -0.699 0.000 2.289 135 E HA 0.528 4.878 4.350 0.000 0.000 0.278 135 E C -0.593 175.761 176.600 -0.410 0.000 1.032 135 E CA -0.437 55.373 56.400 -0.982 0.000 0.854 135 E CB 0.637 29.709 29.700 -1.046 0.000 1.046 135 E HN 0.767 nan 8.360 nan 0.000 0.409 136 Y N 0.878 120.921 120.300 -0.429 0.000 2.519 136 Y HA 0.643 5.193 4.550 0.000 0.000 0.324 136 Y C -0.220 175.557 175.900 -0.205 0.000 1.214 136 Y CA -1.204 56.715 58.100 -0.301 0.000 1.260 136 Y CB 1.525 39.698 38.460 -0.478 0.000 1.311 136 Y HN 0.501 nan 8.280 nan 0.000 0.505 137 S N -0.118 115.578 115.700 -0.008 0.000 2.570 137 S HA 0.302 4.772 4.470 0.000 0.000 0.286 137 S C -0.397 174.344 174.600 0.235 0.000 1.099 137 S CA -0.749 57.441 58.200 -0.016 0.000 0.913 137 S CB 1.223 64.417 63.200 -0.011 0.000 1.085 137 S HN 0.746 nan 8.310 nan 0.000 0.480 138 D N 2.158 122.672 120.400 0.190 0.000 2.378 138 D HA 0.011 4.651 4.640 0.000 0.000 0.222 138 D C 1.134 177.534 176.300 0.166 0.000 0.980 138 D CA 0.652 54.811 54.000 0.264 0.000 0.907 138 D CB -0.044 40.857 40.800 0.168 0.000 0.899 138 D HN 0.475 nan 8.370 nan 0.000 0.527 139 N N 0.496 119.266 118.700 0.117 0.000 2.333 139 N HA -0.058 4.682 4.740 0.000 0.000 0.178 139 N C 1.233 176.787 175.510 0.073 0.000 1.018 139 N CA 0.403 53.494 53.050 0.069 0.000 0.882 139 N CB 0.040 38.551 38.487 0.040 0.000 0.984 139 N HN 0.390 nan 8.380 nan 0.000 0.434 140 Q N 0.470 120.345 119.800 0.126 0.000 2.482 140 Q HA 0.071 4.411 4.340 0.000 0.000 0.209 140 Q C 0.460 176.520 176.000 0.099 0.000 0.961 140 Q CA 0.089 55.965 55.803 0.122 0.000 0.945 140 Q CB 0.216 29.051 28.738 0.161 0.000 1.012 140 Q HN 0.171 nan 8.270 nan 0.000 0.515 141 R N 1.131 121.652 120.500 0.036 0.000 2.347 141 R HA 0.433 4.773 4.340 0.000 0.000 0.304 141 R C -0.958 175.262 176.300 -0.133 0.000 1.072 141 R CA 0.094 56.076 56.100 -0.197 0.000 0.980 141 R CB 0.488 30.589 30.300 -0.331 0.000 0.986 141 R HN 0.121 nan 8.270 nan 0.000 0.448 152 D N 0.885 121.283 120.400 -0.004 0.000 2.280 152 D HA -0.046 4.594 4.640 0.000 0.000 0.206 152 D C 0.914 177.227 176.300 0.021 0.000 0.988 152 D CA 1.316 55.320 54.000 0.006 0.000 0.886 152 D CB -0.238 40.568 40.800 0.010 0.000 0.914 152 D HN 0.610 nan 8.370 nan 0.000 0.473 153 I N 0.335 120.915 120.570 0.016 0.000 2.378 153 I HA 0.197 4.368 4.170 0.000 0.000 0.291 153 I C 0.124 176.251 176.117 0.016 0.000 0.992 153 I CA -0.901 60.412 61.300 0.022 0.000 1.154 153 I CB 2.058 40.069 38.000 0.019 0.000 1.315 153 I HN -0.178 nan 8.210 nan 0.000 0.448 154 E N 5.387 125.600 120.200 0.022 0.000 2.197 154 E HA 0.400 4.750 4.350 0.000 0.000 0.281 154 E C -1.299 175.315 176.600 0.023 0.000 0.995 154 E CA -0.643 55.770 56.400 0.020 0.000 0.808 154 E CB 1.701 31.416 29.700 0.025 0.000 1.093 154 E HN 0.325 nan 8.360 nan 0.000 0.394 155 V N 6.423 126.350 119.914 0.020 0.000 2.383 155 V HA 0.253 4.373 4.120 0.000 0.000 0.275 155 V C -0.061 176.054 176.094 0.035 0.000 1.036 155 V CA -0.455 61.862 62.300 0.028 0.000 0.889 155 V CB 0.792 32.631 31.823 0.027 0.000 0.985 155 V HN 0.580 nan 8.190 nan 0.000 0.459 156 L N 4.998 126.243 121.223 0.037 0.000 2.305 156 L HA 0.612 4.952 4.340 0.000 0.000 0.284 156 L C -0.062 176.833 176.870 0.041 0.000 1.013 156 L CA -0.314 54.551 54.840 0.042 0.000 0.819 156 L CB 1.769 43.854 42.059 0.043 0.000 1.227 156 L HN 0.668 nan 8.230 nan 0.000 0.417 157 E N 5.322 125.555 120.200 0.055 0.000 2.129 157 E HA 0.622 4.972 4.350 0.000 0.000 0.268 157 E C -1.537 175.114 176.600 0.085 0.000 0.900 157 E CA -0.674 55.764 56.400 0.063 0.000 0.755 157 E CB 1.214 30.967 29.700 0.089 0.000 1.117 157 E HN 0.510 nan 8.360 nan 0.000 0.410 158 L N 1.826 123.110 121.223 0.101 0.000 2.415 158 L HA 0.729 5.069 4.340 0.000 0.000 0.256 158 L C -2.756 174.198 176.870 0.139 0.000 1.010 158 L CA -2.548 52.355 54.840 0.105 0.000 0.826 158 L CB 1.303 43.414 42.059 0.086 0.000 1.405 158 L HN 0.275 nan 8.230 nan 0.000 0.410 159 P HA -0.041 nan 4.420 nan 0.000 0.267 159 P C 0.386 177.812 177.300 0.210 0.000 1.200 159 P CA 0.016 63.209 63.100 0.155 0.000 0.772 159 P CB 0.538 32.302 31.700 0.107 0.000 0.855 160 F N 3.599 123.588 119.950 0.064 0.000 2.095 160 F HA -0.221 4.306 4.527 0.000 0.000 0.298 160 F C 2.450 178.275 175.800 0.041 0.000 1.104 160 F CA 2.439 60.474 58.000 0.058 0.000 1.232 160 F CB -1.220 37.812 39.000 0.053 0.000 0.987 160 F HN 0.372 nan 8.300 nan 0.000 0.475 161 S N -0.472 115.214 115.700 -0.023 0.000 2.419 161 S HA -0.316 4.154 4.470 0.000 0.000 0.235 161 S C 2.046 176.584 174.600 -0.103 0.000 1.019 161 S CA 1.424 59.541 58.200 -0.138 0.000 0.982 161 S CB -0.945 62.236 63.200 -0.033 0.000 0.789 161 S HN 0.737 nan 8.310 nan 0.000 0.490 162 Q N 1.305 121.089 119.800 -0.027 0.000 2.062 162 Q HA 0.086 4.426 4.340 0.000 0.000 0.196 162 Q C 2.345 178.332 176.000 -0.022 0.000 0.967 162 Q CA 1.046 56.843 55.803 -0.011 0.000 0.832 162 Q CB -0.614 28.141 28.738 0.027 0.000 0.899 162 Q HN 0.654 nan 8.270 nan 0.000 0.442 163 A N 1.208 124.026 122.820 -0.003 0.000 1.892 163 A HA -0.212 4.108 4.320 0.000 0.000 0.218 163 A C 2.079 179.628 177.584 -0.059 0.000 1.188 163 A CA 1.517 53.561 52.037 0.012 0.000 0.631 163 A CB -0.937 18.124 19.000 0.101 0.000 0.822 163 A HN 0.488 nan 8.150 nan 0.000 0.447 164 L N -0.735 120.374 121.223 -0.189 0.000 2.083 164 L HA -0.121 4.219 4.340 0.000 0.000 0.209 164 L C 1.693 178.493 176.870 -0.116 0.000 1.083 164 L CA 1.038 55.748 54.840 -0.216 0.000 0.752 164 L CB -0.538 41.286 42.059 -0.392 0.000 0.899 164 L HN 0.542 nan 8.230 nan 0.000 0.433 168 K N 1.101 121.495 120.400 -0.012 0.000 2.228 168 K HA -0.017 4.303 4.320 0.000 0.000 0.202 168 K C 1.771 178.369 176.600 -0.004 0.000 1.051 168 K CA 1.970 58.251 56.287 -0.010 0.000 0.960 168 K CB -0.059 32.431 32.500 -0.017 0.000 0.743 168 K HN 0.506 nan 8.250 nan 0.000 0.458 169 T N -2.863 111.690 114.554 -0.001 0.000 3.088 169 T HA 0.124 4.474 4.350 0.000 0.000 0.259 169 T C 1.473 176.177 174.700 0.008 0.000 1.122 169 T CA 0.583 62.685 62.100 0.004 0.000 1.095 169 T CB 0.272 69.143 68.868 0.005 0.000 0.930 169 T HN 0.324 nan 8.240 nan 0.000 0.508 170 G N 1.360 110.165 108.800 0.009 0.000 2.157 170 G HA2 -0.273 3.687 3.960 0.000 0.000 0.248 170 G HA3 -0.273 3.687 3.960 0.000 0.000 0.248 170 G C 0.582 175.493 174.900 0.019 0.000 0.979 170 G CA 0.365 45.473 45.100 0.014 0.000 0.650 170 G HN 0.570 nan 8.290 nan 0.000 0.529 171 E N -0.595 119.617 120.200 0.020 0.000 2.204 171 E HA 0.128 4.478 4.350 0.000 0.000 0.194 171 E C 1.000 177.618 176.600 0.029 0.000 0.989 171 E CA 0.578 56.993 56.400 0.025 0.000 0.824 171 E CB 0.245 29.960 29.700 0.025 0.000 0.756 171 E HN 0.624 nan 8.360 nan 0.000 0.477 172 I N 1.816 122.403 120.570 0.028 0.000 2.355 172 I HA 0.225 4.395 4.170 0.000 0.000 0.288 172 I C 0.198 176.334 176.117 0.033 0.000 0.999 172 I CA -0.343 60.978 61.300 0.035 0.000 1.163 172 I CB 1.126 39.150 38.000 0.040 0.000 1.316 172 I HN 0.006 nan 8.210 nan 0.000 0.454 173 R N 2.954 123.475 120.500 0.034 0.000 2.661 173 R HA 0.344 4.684 4.340 0.000 0.000 0.429 173 R C -0.980 175.341 176.300 0.035 0.000 1.044 173 R CA -0.628 55.490 56.100 0.031 0.000 1.065 173 R CB 0.157 30.472 30.300 0.024 0.000 1.377 173 R HN 0.422 nan 8.270 nan 0.000 0.600 174 D N -0.068 120.359 120.400 0.045 0.000 2.256 174 D HA 0.304 4.944 4.640 0.000 0.000 0.240 174 D C 1.309 177.652 176.300 0.071 0.000 1.062 174 D CA -0.271 53.759 54.000 0.051 0.000 0.832 174 D CB 1.703 42.532 40.800 0.049 0.000 1.135 174 D HN 0.159 nan 8.370 nan 0.000 0.484 175 G N 4.194 113.037 108.800 0.072 0.000 2.553 175 G HA2 -0.387 3.573 3.960 0.000 0.000 0.218 175 G HA3 -0.387 3.573 3.960 0.000 0.000 0.218 175 G C 1.293 176.289 174.900 0.160 0.000 1.195 175 G CA 1.509 46.666 45.100 0.095 0.000 0.779 175 G HN 0.679 nan 8.290 nan 0.000 0.577 176 K N -0.464 120.049 120.400 0.188 0.000 2.097 176 K HA -0.025 4.295 4.320 0.000 0.000 0.205 176 K C 2.321 179.091 176.600 0.283 0.000 1.050 176 K CA 1.791 58.265 56.287 0.312 0.000 0.938 176 K CB -0.805 31.750 32.500 0.092 0.000 0.718 176 K HN 0.234 nan 8.250 nan 0.000 0.442 177 T N 1.556 116.209 114.554 0.166 0.000 2.708 177 T HA -0.088 4.262 4.350 0.000 0.000 0.266 177 T C 2.109 176.911 174.700 0.169 0.000 1.037 177 T CA 1.438 63.629 62.100 0.152 0.000 1.146 177 T CB -0.305 68.625 68.868 0.104 0.000 0.865 177 T HN 0.033 nan 8.240 nan 0.000 0.435 178 V N 1.434 121.432 119.914 0.140 0.000 2.407 178 V HA -0.084 4.036 4.120 0.000 0.000 0.248 178 V C 2.376 178.557 176.094 0.146 0.000 1.055 178 V CA 1.234 63.605 62.300 0.119 0.000 1.049 178 V CB -0.609 31.262 31.823 0.080 0.000 0.662 178 V HN 0.384 nan 8.190 nan 0.000 0.455 179 L N -0.935 120.395 121.223 0.178 0.000 2.056 179 L HA -0.148 4.192 4.340 0.000 0.000 0.207 179 L C 2.264 179.290 176.870 0.259 0.000 1.078 179 L CA 1.552 56.495 54.840 0.172 0.000 0.749 179 L CB -0.074 42.059 42.059 0.124 0.000 0.901 179 L HN 0.260 nan 8.230 nan 0.000 0.433 180 L N -0.948 120.471 121.223 0.327 0.000 2.072 180 L HA -0.221 4.119 4.340 0.000 0.000 0.205 180 L C 2.428 179.484 176.870 0.311 0.000 1.079 180 L CA 0.999 56.040 54.840 0.334 0.000 0.752 180 L CB -0.408 41.839 42.059 0.314 0.000 0.906 180 L HN 0.273 nan 8.230 nan 0.000 0.436 181 L N -0.387 121.003 121.223 0.278 0.000 2.017 181 L HA -0.235 4.105 4.340 0.000 0.000 0.208 181 L C 2.189 179.236 176.870 0.294 0.000 1.073 181 L CA 1.709 56.746 54.840 0.327 0.000 0.745 181 L CB -0.661 41.539 42.059 0.236 0.000 0.894 181 L HN 0.371 nan 8.230 nan 0.000 0.432 182 N N -1.207 117.609 118.700 0.193 0.000 2.188 182 N HA -0.245 4.495 4.740 0.000 0.000 0.184 182 N C 1.897 177.482 175.510 0.124 0.000 1.018 182 N CA 1.068 54.194 53.050 0.125 0.000 0.858 182 N CB -0.131 38.406 38.487 0.084 0.000 0.989 182 N HN 0.269 nan 8.380 nan 0.000 0.426 183 Y N 1.912 122.259 120.300 0.078 0.000 2.114 183 Y HA -0.183 4.367 4.550 0.000 0.000 0.284 183 Y C 2.291 178.185 175.900 -0.010 0.000 1.143 183 Y CA 1.050 59.172 58.100 0.038 0.000 1.135 183 Y CB -0.531 37.964 38.460 0.059 0.000 0.980 183 Y HN -0.034 nan 8.280 nan 0.000 0.499 184 L N 1.118 122.372 121.223 0.052 0.000 2.043 184 L HA -0.275 4.065 4.340 0.000 0.000 0.212 184 L C 2.565 179.353 176.870 -0.137 0.000 1.075 184 L CA 2.396 57.146 54.840 -0.149 0.000 0.752 184 L CB -1.164 40.798 42.059 -0.162 0.000 0.891 184 L HN 0.523 nan 8.230 nan 0.000 0.432 185 Q N -1.292 118.593 119.800 0.141 0.000 2.135 185 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 185 Q C 1.945 177.846 176.000 -0.164 0.000 0.981 185 Q CA 2.416 58.299 55.803 0.134 0.000 0.856 185 Q CB -0.120 28.676 28.738 0.097 0.000 0.902 185 Q HN 0.749 nan 8.270 nan 0.000 0.425 186 T N -2.340 112.033 114.554 -0.303 0.000 2.985 186 T HA -0.046 4.304 4.350 0.000 0.000 0.266 186 T C 1.953 176.210 174.700 -0.739 0.000 1.076 186 T CA 1.000 62.816 62.100 -0.475 0.000 1.135 186 T CB -0.290 68.380 68.868 -0.331 0.000 0.890 186 T HN 0.350 nan 8.240 nan 0.000 0.480 187 S N 0.983 116.278 115.700 -0.675 0.000 2.423 187 S HA -0.171 4.299 4.470 0.000 0.000 0.231 187 S C 0.950 175.355 174.600 -0.324 0.000 1.014 187 S CA 0.994 58.871 58.200 -0.538 0.000 0.965 187 S CB -0.802 62.069 63.200 -0.550 0.000 0.785 187 S HN 0.700 nan 8.310 nan 0.000 0.495 188 H N -0.247 118.726 119.070 -0.163 0.000 3.132 188 H HA -0.089 4.467 4.556 0.000 0.000 0.237 188 H C 0.065 175.324 175.328 -0.116 0.000 1.189 188 H CA 0.866 56.854 56.048 -0.101 0.000 1.129 188 H CB -2.393 27.325 29.762 -0.073 0.000 1.225 188 H HN 0.428 nan 8.280 nan 0.000 0.323 191 D N 0.000 120.431 120.400 0.052 0.000 6.856 191 D HA 0.000 4.640 4.640 0.000 0.000 0.175 191 D CA 0.000 54.038 54.000 0.063 0.000 0.868 191 D CB 0.000 40.853 40.800 0.089 0.000 0.688 191 D HN 0.000 nan 8.370 nan 0.000 0.683