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 2grk_1_A DATA FIRST_RESID 8 DATA SEQUENCE SFASScTEEE NNHHMGIDVI IKVTKQDQTP TNDKIcQSVT EVTESEDDGV DATA SEQUENCE SEEVVKGDPT TYYTVVGGGL RMNFGFTKcP QIKSISESAD GNTVNARLSS DATA SEQUENCE VSPMYGIESP AITHEEALAM INDcAVSINI KcSEEEKDSN IKTHPVLGSN DATA SEQUENCE ISHKKVRYED IIGSTIVDIK cVKDLEFSVR IGDMcKEASE LEVKDGFKYI DATA SEQUENCE DGSVSEGATD DTSLIDSTKL KAcVGSLV 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.552 174.600 -0.080 0.000 1.055 8 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 8 S CB 0.000 63.152 63.200 -0.081 0.000 0.593 9 F N 1.946 121.920 119.950 0.041 0.000 2.384 9 F HA 0.848 5.267 4.527 -0.180 0.000 0.338 9 F C 0.836 176.696 175.800 0.100 0.000 1.103 9 F CA 0.071 58.122 58.000 0.085 0.000 1.157 9 F CB 1.516 40.550 39.000 0.057 0.000 1.167 9 F HN 0.788 nan 8.300 nan 0.000 0.529 10 A N 0.667 123.668 122.820 0.301 0.000 2.549 10 A HA 0.553 4.763 4.320 -0.184 0.000 0.297 10 A C -0.192 177.455 177.584 0.106 0.000 1.061 10 A CA -0.396 51.757 52.037 0.193 0.000 0.690 10 A CB 1.171 20.296 19.000 0.208 0.000 1.287 10 A HN 0.751 nan 8.150 nan 0.000 0.402 11 S N -0.072 115.662 115.700 0.055 0.000 2.583 11 S HA 0.483 4.842 4.470 -0.184 0.000 0.239 11 S C 0.376 174.958 174.600 -0.029 0.000 0.966 11 S CA 0.494 58.702 58.200 0.012 0.000 0.973 11 S CB -0.877 62.340 63.200 0.027 0.000 0.794 11 S HN 1.950 nan 8.310 nan 0.000 0.463 12 S N -0.665 115.005 115.700 -0.050 0.000 2.656 12 S HA 0.611 4.970 4.470 -0.184 0.000 0.273 12 S C -0.974 173.585 174.600 -0.068 0.000 1.168 12 S CA -0.919 57.247 58.200 -0.057 0.000 0.817 12 S CB 0.705 63.893 63.200 -0.020 0.000 1.146 12 S HN 0.263 nan 8.310 nan 0.000 0.475 13 c N 2.694 121.266 118.600 -0.046 0.000 2.265 13 c HA 0.848 5.308 4.570 -0.184 0.000 0.332 13 c C 0.960 175.064 174.090 0.022 0.000 1.248 13 c CA -0.098 56.228 56.329 -0.005 0.000 1.727 13 c CB -0.452 42.049 42.510 -0.015 0.000 2.348 13 c HN 0.969 nan 8.230 nan 0.000 0.519 14 T N 0.061 114.646 114.554 0.053 0.000 2.940 14 T HA 0.574 4.814 4.350 -0.184 0.000 0.288 14 T C -0.590 174.121 174.700 0.019 0.000 1.045 14 T CA -0.660 61.459 62.100 0.030 0.000 1.018 14 T CB 1.349 70.236 68.868 0.031 0.000 1.151 14 T HN 0.739 nan 8.240 nan 0.000 0.529 15 E N 0.967 121.169 120.200 0.003 0.000 2.105 15 E HA 0.528 4.768 4.350 -0.184 0.000 0.285 15 E C -0.850 175.734 176.600 -0.027 0.000 1.055 15 E CA -0.644 55.750 56.400 -0.010 0.000 0.843 15 E CB 0.538 30.233 29.700 -0.007 0.000 1.067 15 E HN 0.707 nan 8.360 nan 0.000 0.398 16 E N 2.545 122.713 120.200 -0.053 0.000 2.388 16 E HA 0.047 4.287 4.350 -0.184 0.000 0.289 16 E C -1.398 175.124 176.600 -0.131 0.000 0.944 16 E CA -0.639 55.714 56.400 -0.078 0.000 0.792 16 E CB 1.828 31.481 29.700 -0.078 0.000 1.239 16 E HN 0.692 nan 8.360 nan 0.000 0.412 17 E N 2.165 122.302 120.200 -0.105 0.000 2.373 17 E HA 0.235 4.475 4.350 -0.184 0.000 0.263 17 E C 0.018 176.531 176.600 -0.146 0.000 1.073 17 E CA -0.555 55.774 56.400 -0.118 0.000 0.894 17 E CB 0.633 30.296 29.700 -0.061 0.000 1.008 17 E HN 0.536 nan 8.360 nan 0.000 0.420 18 N N 1.373 119.987 118.700 -0.142 0.000 2.721 18 N HA -0.259 4.371 4.740 -0.184 0.000 0.249 18 N C -1.537 173.880 175.510 -0.155 0.000 1.072 18 N CA 1.172 54.188 53.050 -0.057 0.000 0.710 18 N CB -1.192 37.294 38.487 -0.002 0.000 0.993 18 N HN 0.699 nan 8.380 nan 0.000 0.547 19 N N 0.539 119.004 118.700 -0.392 0.000 2.685 19 N HA 0.065 4.695 4.740 -0.184 0.000 0.252 19 N C -1.799 173.427 175.510 -0.474 0.000 1.261 19 N CA -0.370 52.485 53.050 -0.326 0.000 0.768 19 N CB 0.327 38.672 38.487 -0.236 0.000 1.304 19 N HN 0.248 nan 8.380 nan 0.000 0.536 20 H N 1.483 120.463 119.070 -0.150 0.000 2.469 20 H HA 0.218 4.667 4.556 -0.179 0.000 0.342 20 H C -0.378 174.821 175.328 -0.216 0.000 1.115 20 H CA -0.240 55.727 56.048 -0.135 0.000 1.204 20 H CB 1.469 31.188 29.762 -0.071 0.000 1.492 20 H HN 0.404 nan 8.280 nan 0.000 0.499 21 H N 3.652 122.761 119.070 0.065 0.000 2.914 21 H HA 0.095 4.536 4.556 -0.191 0.000 0.264 21 H C 0.275 175.607 175.328 0.006 0.000 1.433 21 H CA -0.347 55.700 56.048 -0.001 0.000 1.342 21 H CB 0.165 29.923 29.762 -0.007 0.000 1.582 21 H HN 0.336 nan 8.280 nan 0.000 0.525 22 M N 1.604 121.240 119.600 0.059 0.000 2.217 22 M HA 0.268 4.638 4.480 -0.184 0.000 0.354 22 M C 1.062 177.367 176.300 0.007 0.000 1.225 22 M CA -0.188 55.120 55.300 0.013 0.000 1.137 22 M CB 1.153 33.735 32.600 -0.030 0.000 1.576 22 M HN 0.560 nan 8.290 nan 0.000 0.461 23 G N 2.346 111.141 108.800 -0.009 0.000 2.733 23 G HA2 0.832 4.682 3.960 -0.184 0.000 0.288 23 G HA3 0.832 4.682 3.960 -0.184 0.000 0.288 23 G C -1.840 173.040 174.900 -0.034 0.000 1.373 23 G CA -0.579 44.508 45.100 -0.022 0.000 0.895 23 G HN 0.690 nan 8.290 nan 0.000 0.479 24 I N -0.137 120.408 120.570 -0.041 0.000 2.686 24 I HA 0.559 4.618 4.170 -0.184 0.000 0.295 24 I C -1.948 174.146 176.117 -0.038 0.000 1.114 24 I CA -0.877 60.411 61.300 -0.020 0.000 1.038 24 I CB 2.515 40.542 38.000 0.044 0.000 1.238 24 I HN 0.420 nan 8.210 nan 0.000 0.420 25 D N 6.757 127.144 120.400 -0.023 0.000 2.575 25 D HA 0.323 4.853 4.640 -0.184 0.000 0.250 25 D C -1.691 174.638 176.300 0.049 0.000 1.279 25 D CA -0.139 53.861 54.000 0.000 0.000 0.925 25 D CB 2.336 43.157 40.800 0.034 0.000 1.261 25 D HN 0.225 nan 8.370 nan 0.000 0.567 26 V N 5.476 125.371 119.914 -0.031 0.000 2.398 26 V HA 0.495 4.504 4.120 -0.184 0.000 0.286 26 V C 0.459 176.384 176.094 -0.281 0.000 1.026 26 V CA -0.526 61.665 62.300 -0.182 0.000 0.868 26 V CB 1.594 33.323 31.823 -0.157 0.000 0.982 26 V HN 0.490 nan 8.190 nan 0.000 0.443 27 I N 5.688 126.010 120.570 -0.414 0.000 2.530 27 I HA 0.606 4.666 4.170 -0.184 0.000 0.297 27 I C -0.714 175.190 176.117 -0.355 0.000 1.011 27 I CA -0.632 60.436 61.300 -0.386 0.000 1.107 27 I CB 2.072 39.743 38.000 -0.547 0.000 1.285 27 I HN 0.509 nan 8.210 nan 0.000 0.436 28 I N 6.071 126.566 120.570 -0.126 0.000 2.692 28 I HA 0.340 4.400 4.170 -0.184 0.000 0.293 28 I C -1.558 174.602 176.117 0.072 0.000 1.200 28 I CA -0.540 60.801 61.300 0.069 0.000 1.036 28 I CB 1.864 40.095 38.000 0.385 0.000 1.258 28 I HN 0.541 nan 8.210 nan 0.000 0.421 29 K N 7.509 127.952 120.400 0.071 0.000 2.502 29 K HA 0.606 4.816 4.320 -0.184 0.000 0.254 29 K C -2.078 174.575 176.600 0.089 0.000 0.947 29 K CA -0.519 55.802 56.287 0.057 0.000 0.834 29 K CB 1.828 34.337 32.500 0.015 0.000 1.112 29 K HN 0.459 nan 8.250 nan 0.000 0.427 30 V N 3.281 123.252 119.914 0.095 0.000 2.435 30 V HA 0.296 4.306 4.120 -0.184 0.000 0.290 30 V C -0.207 175.930 176.094 0.072 0.000 1.030 30 V CA -0.640 61.720 62.300 0.100 0.000 0.881 30 V CB 1.755 33.643 31.823 0.109 0.000 0.983 30 V HN 0.779 nan 8.190 nan 0.000 0.445 31 T N 5.741 120.336 114.554 0.069 0.000 2.853 31 T HA 0.317 4.557 4.350 -0.184 0.000 0.317 31 T C 0.128 174.857 174.700 0.047 0.000 1.059 31 T CA -0.473 61.655 62.100 0.047 0.000 0.954 31 T CB 0.201 69.088 68.868 0.033 0.000 0.994 31 T HN 0.549 nan 8.240 nan 0.000 0.479 32 K N 2.475 122.900 120.400 0.042 0.000 2.230 32 K HA 0.180 4.389 4.320 -0.184 0.000 0.253 32 K C 0.761 177.379 176.600 0.029 0.000 1.008 32 K CA -0.665 55.645 56.287 0.038 0.000 0.910 32 K CB 0.448 32.968 32.500 0.034 0.000 0.994 32 K HN 0.456 nan 8.250 nan 0.000 0.495 33 Q N 1.766 121.582 119.800 0.027 0.000 2.373 33 Q HA -0.044 4.186 4.340 -0.184 0.000 0.255 33 Q C 0.444 176.453 176.000 0.015 0.000 0.980 33 Q CA 0.197 56.012 55.803 0.020 0.000 0.882 33 Q CB 0.650 29.400 28.738 0.020 0.000 1.249 33 Q HN 0.583 nan 8.270 nan 0.000 0.438 34 D N 1.471 121.878 120.400 0.011 0.000 2.106 34 D HA -0.202 4.328 4.640 -0.184 0.000 0.191 34 D C 1.462 177.768 176.300 0.009 0.000 0.997 34 D CA 1.383 55.388 54.000 0.009 0.000 0.834 34 D CB 0.069 40.872 40.800 0.006 0.000 0.956 34 D HN 0.594 nan 8.370 nan 0.000 0.448 35 Q N 1.795 121.600 119.800 0.009 0.000 2.476 35 Q HA -0.059 4.170 4.340 -0.184 0.000 0.215 35 Q C -0.077 175.929 176.000 0.010 0.000 0.966 35 Q CA 0.401 56.209 55.803 0.009 0.000 0.976 35 Q CB -0.995 27.748 28.738 0.008 0.000 0.988 35 Q HN 0.219 nan 8.270 nan 0.000 0.526 36 T N -1.578 112.983 114.554 0.012 0.000 2.859 36 T HA 0.620 4.859 4.350 -0.184 0.000 0.281 36 T C -2.557 172.150 174.700 0.012 0.000 1.005 36 T CA -2.089 60.019 62.100 0.013 0.000 1.025 36 T CB 1.603 70.481 68.868 0.017 0.000 0.977 36 T HN -0.038 nan 8.240 nan 0.000 0.458 37 P HA 0.200 nan 4.420 nan 0.000 0.267 37 P C -0.045 177.262 177.300 0.012 0.000 1.200 37 P CA -0.197 62.909 63.100 0.011 0.000 0.772 37 P CB 0.164 31.870 31.700 0.010 0.000 0.855 38 T N 3.028 117.589 114.554 0.011 0.000 2.940 38 T HA 0.171 4.410 4.350 -0.184 0.000 0.309 38 T C 0.319 175.027 174.700 0.014 0.000 1.056 38 T CA 0.248 62.356 62.100 0.012 0.000 1.137 38 T CB -0.195 68.679 68.868 0.010 0.000 0.976 38 T HN 0.433 nan 8.240 nan 0.000 0.547 39 N N 1.567 120.276 118.700 0.016 0.000 3.261 39 N HA 0.051 4.680 4.740 -0.184 0.000 0.227 39 N C -1.459 174.063 175.510 0.020 0.000 1.338 39 N CA -0.260 52.801 53.050 0.017 0.000 0.833 39 N CB 1.204 39.702 38.487 0.019 0.000 1.606 39 N HN 0.412 nan 8.380 nan 0.000 0.649 40 D N 1.005 121.416 120.400 0.017 0.000 2.363 40 D HA 0.105 4.635 4.640 -0.184 0.000 0.214 40 D C -0.040 176.271 176.300 0.018 0.000 1.093 40 D CA 0.222 54.233 54.000 0.018 0.000 0.837 40 D CB 0.511 41.319 40.800 0.014 0.000 0.948 40 D HN 0.386 nan 8.370 nan 0.000 0.507 41 K N 2.093 122.504 120.400 0.018 0.000 2.054 41 K HA 0.140 4.350 4.320 -0.184 0.000 0.242 41 K C 0.783 177.397 176.600 0.024 0.000 1.157 41 K CA 0.038 56.336 56.287 0.018 0.000 1.079 41 K CB -0.053 32.457 32.500 0.017 0.000 1.331 41 K HN 0.295 nan 8.250 nan 0.000 0.317 42 I N -2.792 117.792 120.570 0.023 0.000 2.764 42 I HA 0.131 4.190 4.170 -0.184 0.000 0.294 42 I C 0.407 176.541 176.117 0.028 0.000 1.045 42 I CA -0.922 60.396 61.300 0.030 0.000 1.340 42 I CB 0.940 38.956 38.000 0.027 0.000 1.436 42 I HN 0.534 nan 8.210 nan 0.000 0.567 43 c N 2.743 121.366 118.600 0.038 0.000 4.454 43 c HA -0.144 4.315 4.570 -0.184 0.000 0.301 43 c C 1.814 175.924 174.090 0.033 0.000 1.366 43 c CA 0.853 57.204 56.329 0.036 0.000 2.016 43 c CB -3.098 39.425 42.510 0.022 0.000 1.253 43 c HN 0.989 nan 8.230 nan 0.000 0.770 44 Q N 0.585 120.407 119.800 0.037 0.000 2.119 44 Q HA -0.076 4.154 4.340 -0.184 0.000 0.201 44 Q C 1.104 177.125 176.000 0.036 0.000 0.972 44 Q CA 1.683 57.505 55.803 0.032 0.000 0.847 44 Q CB 0.106 28.863 28.738 0.032 0.000 0.903 44 Q HN 1.011 nan 8.270 nan 0.000 0.433 45 S N -1.667 114.062 115.700 0.049 0.000 2.558 45 S HA 0.472 4.832 4.470 -0.184 0.000 0.277 45 S C -1.364 173.283 174.600 0.079 0.000 1.143 45 S CA -1.040 57.193 58.200 0.055 0.000 0.865 45 S CB 1.787 65.016 63.200 0.048 0.000 1.102 45 S HN -0.100 nan 8.310 nan 0.000 0.454 46 V N 2.722 122.688 119.914 0.087 0.000 2.567 46 V HA 0.719 4.728 4.120 -0.184 0.000 0.298 46 V C -0.158 176.014 176.094 0.131 0.000 1.047 46 V CA 0.012 62.388 62.300 0.126 0.000 0.880 46 V CB 1.603 33.497 31.823 0.119 0.000 1.009 46 V HN 1.225 nan 8.190 nan 0.000 0.429 47 T N 0.892 115.534 114.554 0.148 0.000 2.885 47 T HA 0.805 5.044 4.350 -0.184 0.000 0.285 47 T C -0.748 174.025 174.700 0.122 0.000 1.019 47 T CA -0.741 61.428 62.100 0.115 0.000 1.010 47 T CB 2.653 71.565 68.868 0.073 0.000 1.022 47 T HN 0.671 nan 8.240 nan 0.000 0.466 48 E N 0.650 120.888 120.200 0.063 0.000 2.227 48 E HA 0.679 4.919 4.350 -0.184 0.000 0.268 48 E C -1.729 174.831 176.600 -0.067 0.000 0.907 48 E CA -1.083 55.274 56.400 -0.072 0.000 0.786 48 E CB 2.057 31.765 29.700 0.013 0.000 1.191 48 E HN 0.587 nan 8.360 nan 0.000 0.411 49 V N 2.810 122.656 119.914 -0.114 0.000 2.950 49 V HA 0.387 4.396 4.120 -0.184 0.000 0.295 49 V C -1.672 174.443 176.094 0.036 0.000 1.297 49 V CA -0.282 62.010 62.300 -0.013 0.000 0.962 49 V CB 2.476 34.309 31.823 0.016 0.000 1.081 49 V HN 0.796 nan 8.190 nan 0.000 0.432 50 T N 6.453 121.034 114.554 0.046 0.000 2.815 50 T HA 0.671 4.910 4.350 -0.184 0.000 0.289 50 T C -1.054 173.704 174.700 0.098 0.000 1.000 50 T CA -0.438 61.707 62.100 0.074 0.000 0.958 50 T CB 0.961 69.847 68.868 0.029 0.000 0.944 50 T HN 0.772 nan 8.240 nan 0.000 0.442 51 E N 1.274 121.574 120.200 0.167 0.000 2.321 51 E HA 0.333 4.573 4.350 -0.184 0.000 0.278 51 E C -0.471 176.224 176.600 0.158 0.000 0.902 51 E CA -0.794 55.681 56.400 0.126 0.000 0.758 51 E CB 1.856 31.604 29.700 0.080 0.000 1.213 51 E HN 0.533 nan 8.360 nan 0.000 0.426 52 S N 1.486 117.243 115.700 0.095 0.000 2.526 52 S HA 0.165 4.524 4.470 -0.184 0.000 0.247 52 S C 0.176 174.815 174.600 0.065 0.000 1.076 52 S CA -0.455 57.796 58.200 0.085 0.000 1.105 52 S CB -0.478 62.755 63.200 0.055 0.000 0.793 52 S HN 0.702 nan 8.310 nan 0.000 0.458 53 E N 0.754 120.991 120.200 0.062 0.000 3.170 53 E HA -0.243 3.996 4.350 -0.184 0.000 0.284 53 E C 0.334 176.946 176.600 0.020 0.000 0.967 53 E CA 0.952 57.370 56.400 0.029 0.000 0.919 53 E CB -1.671 28.046 29.700 0.030 0.000 1.469 53 E HN 0.873 nan 8.360 nan 0.000 0.444 54 D N 0.525 120.940 120.400 0.025 0.000 2.269 54 D HA -0.090 4.439 4.640 -0.184 0.000 0.208 54 D C 0.512 176.819 176.300 0.011 0.000 0.963 54 D CA 0.680 54.691 54.000 0.019 0.000 0.864 54 D CB 0.108 40.922 40.800 0.023 0.000 0.936 54 D HN 0.149 nan 8.370 nan 0.000 0.505 55 D N 0.738 121.142 120.400 0.006 0.000 2.387 55 D HA 0.338 4.868 4.640 -0.184 0.000 0.251 55 D C 0.889 177.187 176.300 -0.004 0.000 1.141 55 D CA -0.228 53.772 54.000 0.001 0.000 0.987 55 D CB 0.593 41.391 40.800 -0.003 0.000 1.116 55 D HN 0.126 nan 8.370 nan 0.000 0.491 56 G N -0.543 108.254 108.800 -0.005 0.000 2.764 56 G HA2 0.016 3.866 3.960 -0.184 0.000 0.264 56 G HA3 0.016 3.866 3.960 -0.184 0.000 0.264 56 G C 0.967 175.862 174.900 -0.009 0.000 0.517 56 G CA 0.335 45.431 45.100 -0.007 0.000 1.109 56 G HN 0.593 nan 8.290 nan 0.000 0.249 57 V N 0.402 120.312 119.914 -0.007 0.000 1.929 57 V HA -0.267 3.743 4.120 -0.184 0.000 0.098 57 V C 1.250 177.340 176.094 -0.007 0.000 1.162 57 V CA 2.602 64.897 62.300 -0.008 0.000 1.872 57 V CB -2.134 29.682 31.823 -0.011 0.000 1.572 57 V HN 2.085 nan 8.190 nan 0.000 0.948 58 S N -0.514 115.182 115.700 -0.006 0.000 2.130 58 S HA 0.679 5.038 4.470 -0.184 0.000 0.165 58 S C -0.818 173.782 174.600 0.000 0.000 1.677 58 S CA -0.312 57.886 58.200 -0.004 0.000 1.227 58 S CB 1.584 64.782 63.200 -0.004 0.000 1.115 58 S HN 0.503 nan 8.310 nan 0.000 0.452 59 E N 1.814 122.014 120.200 0.000 0.000 2.191 59 E HA 0.581 4.821 4.350 -0.184 0.000 0.278 59 E C -0.481 176.120 176.600 0.002 0.000 0.972 59 E CA -0.110 56.291 56.400 0.002 0.000 0.804 59 E CB 0.762 30.463 29.700 0.001 0.000 1.110 59 E HN 0.561 nan 8.360 nan 0.000 0.394 60 E N 2.641 122.844 120.200 0.004 0.000 2.413 60 E HA 0.178 4.417 4.350 -0.184 0.000 0.277 60 E C 0.300 176.903 176.600 0.005 0.000 0.958 60 E CA -0.663 55.740 56.400 0.004 0.000 0.779 60 E CB 1.697 31.401 29.700 0.006 0.000 1.278 60 E HN 0.295 nan 8.360 nan 0.000 0.456 61 V N 0.340 120.257 119.914 0.004 0.000 2.307 61 V HA -0.095 3.915 4.120 -0.184 0.000 0.245 61 V C 0.865 176.962 176.094 0.006 0.000 1.045 61 V CA 1.238 63.541 62.300 0.005 0.000 1.024 61 V CB 0.047 31.872 31.823 0.004 0.000 0.651 61 V HN 0.367 nan 8.190 nan 0.000 0.449 62 V N 1.355 121.273 119.914 0.007 0.000 2.334 62 V HA 0.299 4.309 4.120 -0.184 0.000 0.281 62 V C -0.060 176.040 176.094 0.010 0.000 1.016 62 V CA -0.959 61.346 62.300 0.008 0.000 0.832 62 V CB 1.050 32.877 31.823 0.007 0.000 0.999 62 V HN 0.324 nan 8.190 nan 0.000 0.439 63 K N 3.136 123.543 120.400 0.012 0.000 2.298 63 K HA 0.494 4.703 4.320 -0.184 0.000 0.280 63 K C 0.812 177.422 176.600 0.017 0.000 1.032 63 K CA -0.059 56.237 56.287 0.015 0.000 0.958 63 K CB 1.357 33.867 32.500 0.017 0.000 0.978 63 K HN 0.850 nan 8.250 nan 0.000 0.472 64 G N 1.551 110.364 108.800 0.021 0.000 2.588 64 G HA2 0.013 3.863 3.960 -0.184 0.000 0.281 64 G HA3 0.013 3.863 3.960 -0.184 0.000 0.281 64 G C -0.427 174.488 174.900 0.026 0.000 1.236 64 G CA -0.591 44.523 45.100 0.022 0.000 0.969 64 G HN 0.547 nan 8.290 nan 0.000 0.504 65 D N 1.290 121.704 120.400 0.025 0.000 2.488 65 D HA 0.137 4.666 4.640 -0.184 0.000 0.238 65 D C -1.562 174.758 176.300 0.034 0.000 1.138 65 D CA -0.131 53.884 54.000 0.026 0.000 0.873 65 D CB 1.175 41.987 40.800 0.021 0.000 1.183 65 D HN 0.077 nan 8.370 nan 0.000 0.458 66 P HA 0.107 nan 4.420 nan 0.000 0.272 66 P C -0.632 176.686 177.300 0.031 0.000 1.230 66 P CA -0.269 62.858 63.100 0.045 0.000 0.788 66 P CB 0.849 32.574 31.700 0.040 0.000 0.949 67 T N 0.912 115.487 114.554 0.034 0.000 2.928 67 T HA 0.289 4.528 4.350 -0.184 0.000 0.296 67 T C -0.478 174.126 174.700 -0.161 0.000 1.000 67 T CA -0.309 61.733 62.100 -0.097 0.000 0.989 67 T CB 0.933 69.670 68.868 -0.217 0.000 1.005 67 T HN 0.223 nan 8.240 nan 0.000 0.442 68 T N 3.702 118.159 114.554 -0.162 0.000 2.780 68 T HA 0.465 4.704 4.350 -0.184 0.000 0.294 68 T C -0.835 173.680 174.700 -0.309 0.000 0.949 68 T CA -0.174 61.830 62.100 -0.160 0.000 1.074 68 T CB 0.082 68.888 68.868 -0.103 0.000 0.910 68 T HN 0.362 nan 8.240 nan 0.000 0.501 69 Y N 1.657 121.863 120.300 -0.157 0.000 2.377 69 Y HA 0.519 4.961 4.550 -0.180 0.000 0.339 69 Y C -0.520 175.229 175.900 -0.251 0.000 1.011 69 Y CA -1.172 56.896 58.100 -0.053 0.000 1.093 69 Y CB 1.200 39.657 38.460 -0.005 0.000 1.201 69 Y HN 0.560 nan 8.280 nan 0.000 0.455 70 Y N 0.764 121.314 120.300 0.417 0.000 2.350 70 Y HA 0.491 4.933 4.550 -0.179 0.000 0.338 70 Y C -0.143 175.970 175.900 0.356 0.000 0.961 70 Y CA -1.020 57.285 58.100 0.342 0.000 1.100 70 Y CB 2.096 40.759 38.460 0.338 0.000 1.179 70 Y HN 0.454 nan 8.280 nan 0.000 0.454 71 T N 3.920 118.686 114.554 0.353 0.000 2.770 71 T HA 0.508 4.747 4.350 -0.184 0.000 0.283 71 T C -0.796 174.050 174.700 0.243 0.000 0.988 71 T CA -0.637 61.615 62.100 0.252 0.000 0.957 71 T CB 0.671 69.624 68.868 0.142 0.000 0.930 71 T HN 0.286 nan 8.240 nan 0.000 0.443 72 V N 4.448 124.513 119.914 0.252 0.000 2.334 72 V HA 0.381 4.390 4.120 -0.184 0.000 0.281 72 V C -0.027 176.153 176.094 0.143 0.000 1.016 72 V CA -0.840 61.586 62.300 0.211 0.000 0.832 72 V CB 1.319 33.307 31.823 0.275 0.000 0.999 72 V HN 0.689 nan 8.190 nan 0.000 0.439 73 V N 4.335 124.312 119.914 0.104 0.000 2.370 73 V HA 0.969 4.979 4.120 -0.184 0.000 0.279 73 V C 0.695 176.828 176.094 0.065 0.000 1.029 73 V CA 0.304 62.648 62.300 0.073 0.000 0.870 73 V CB 0.934 32.790 31.823 0.056 0.000 0.984 73 V HN 1.117 nan 8.190 nan 0.000 0.451 74 G N 2.415 111.250 108.800 0.060 0.000 2.340 74 G HA2 0.555 4.405 3.960 -0.184 0.000 0.298 74 G HA3 0.555 4.405 3.960 -0.184 0.000 0.298 74 G C 0.265 175.194 174.900 0.049 0.000 1.498 74 G CA 0.178 45.309 45.100 0.051 0.000 0.847 74 G HN 1.481 nan 8.290 nan 0.000 0.594 75 G N -1.069 107.755 108.800 0.040 0.000 2.258 75 G HA2 0.301 4.151 3.960 -0.184 0.000 0.274 75 G HA3 0.301 4.151 3.960 -0.184 0.000 0.274 75 G C 1.915 176.836 174.900 0.036 0.000 1.021 75 G CA 1.502 46.625 45.100 0.038 0.000 0.798 75 G HN 2.870 nan 8.290 nan 0.000 0.507 76 G N -2.084 106.735 108.800 0.032 0.000 2.176 76 G HA2 -0.110 3.739 3.960 -0.184 0.000 0.252 76 G HA3 -0.110 3.739 3.960 -0.184 0.000 0.252 76 G C 0.151 175.068 174.900 0.029 0.000 1.024 76 G CA 0.768 45.884 45.100 0.027 0.000 0.755 76 G HN 1.531 nan 8.290 nan 0.000 0.507 77 L N -1.651 119.593 121.223 0.035 0.000 2.424 77 L HA 0.663 4.892 4.340 -0.184 0.000 0.258 77 L C 0.222 177.114 176.870 0.037 0.000 0.995 77 L CA -1.154 53.706 54.840 0.034 0.000 0.821 77 L CB 2.154 44.240 42.059 0.045 0.000 1.383 77 L HN 0.022 nan 8.230 nan 0.000 0.410 78 R N 2.326 122.838 120.500 0.021 0.000 2.310 78 R HA 0.562 4.792 4.340 -0.184 0.000 0.316 78 R C -1.088 175.208 176.300 -0.007 0.000 1.004 78 R CA -0.410 55.702 56.100 0.020 0.000 0.900 78 R CB 1.498 31.802 30.300 0.006 0.000 1.152 78 R HN 0.542 nan 8.270 nan 0.000 0.513 79 M N 2.216 121.825 119.600 0.016 0.000 2.113 79 M HA 0.243 4.612 4.480 -0.184 0.000 0.352 79 M C -0.198 176.021 176.300 -0.135 0.000 1.170 79 M CA -0.284 54.956 55.300 -0.101 0.000 1.053 79 M CB 1.269 33.888 32.600 0.032 0.000 1.601 79 M HN 0.302 nan 8.290 nan 0.000 0.459 80 N N 3.517 122.032 118.700 -0.308 0.000 2.372 80 N HA 0.519 5.148 4.740 -0.184 0.000 0.285 80 N C -2.033 173.293 175.510 -0.306 0.000 1.008 80 N CA -0.187 52.791 53.050 -0.120 0.000 0.880 80 N CB 1.302 39.780 38.487 -0.014 0.000 1.239 80 N HN 0.404 nan 8.380 nan 0.000 0.484 81 F N 0.347 120.450 119.950 0.256 0.000 2.507 81 F HA 0.465 4.887 4.527 -0.175 0.000 0.325 81 F C 0.970 176.847 175.800 0.128 0.000 1.116 81 F CA -0.856 57.247 58.000 0.171 0.000 0.930 81 F CB 2.184 41.362 39.000 0.297 0.000 1.146 81 F HN 0.353 nan 8.300 nan 0.000 0.447 82 G N 2.995 111.802 108.800 0.012 0.000 2.437 82 G HA2 0.600 4.449 3.960 -0.184 0.000 0.315 82 G HA3 0.600 4.449 3.960 -0.184 0.000 0.315 82 G C -1.584 173.139 174.900 -0.295 0.000 1.210 82 G CA -0.334 44.590 45.100 -0.294 0.000 0.943 82 G HN 0.361 nan 8.290 nan 0.000 0.471 83 F N 1.232 121.106 119.950 -0.127 0.000 2.427 83 F HA 0.520 4.928 4.527 -0.198 0.000 0.346 83 F C 0.606 176.355 175.800 -0.085 0.000 1.120 83 F CA -0.571 57.415 58.000 -0.023 0.000 1.033 83 F CB 2.728 41.776 39.000 0.080 0.000 1.126 83 F HN 0.198 nan 8.300 nan 0.000 0.462 84 T N 3.973 118.583 114.554 0.093 0.000 2.847 84 T HA 0.298 4.537 4.350 -0.184 0.000 0.291 84 T C -0.608 174.132 174.700 0.065 0.000 0.998 84 T CA -1.132 60.994 62.100 0.044 0.000 0.967 84 T CB 0.875 69.743 68.868 0.000 0.000 0.954 84 T HN 0.542 nan 8.240 nan 0.000 0.441 85 K N 1.045 121.482 120.400 0.062 0.000 3.393 85 K HA -0.147 4.063 4.320 -0.184 0.000 0.272 85 K C -0.642 175.997 176.600 0.066 0.000 1.004 85 K CA 0.109 56.426 56.287 0.051 0.000 0.764 85 K CB -2.082 30.437 32.500 0.031 0.000 1.373 85 K HN 0.647 nan 8.250 nan 0.000 0.458 86 c N -0.548 118.110 118.600 0.096 0.000 2.889 86 c HA 0.478 4.937 4.570 -0.184 0.000 0.307 86 c C -1.994 172.127 174.090 0.052 0.000 1.251 86 c CA -1.664 54.729 56.329 0.107 0.000 1.593 86 c CB 1.517 44.177 42.510 0.251 0.000 2.104 86 c HN 0.311 nan 8.230 nan 0.000 0.476 87 P HA 0.037 nan 4.420 nan 0.000 0.266 87 P C -0.601 176.666 177.300 -0.055 0.000 1.186 87 P CA 0.312 63.404 63.100 -0.015 0.000 0.767 87 P CB 0.380 32.066 31.700 -0.023 0.000 0.820 88 Q N 1.742 121.515 119.800 -0.045 0.000 2.392 88 Q HA 0.143 4.372 4.340 -0.184 0.000 0.262 88 Q C -0.606 175.292 176.000 -0.170 0.000 1.003 88 Q CA -0.126 55.635 55.803 -0.070 0.000 0.888 88 Q CB 0.313 29.050 28.738 -0.002 0.000 1.260 88 Q HN 0.247 nan 8.270 nan 0.000 0.435 89 I N 4.151 124.562 120.570 -0.266 0.000 2.315 89 I HA 0.143 4.202 4.170 -0.184 0.000 0.291 89 I C 0.322 176.262 176.117 -0.295 0.000 1.006 89 I CA 0.239 61.279 61.300 -0.432 0.000 1.265 89 I CB 1.218 38.681 38.000 -0.895 0.000 1.387 89 I HN 0.840 nan 8.210 nan 0.000 0.475 90 K N 2.562 122.821 120.400 -0.235 0.000 2.412 90 K HA 0.149 4.358 4.320 -0.184 0.000 0.202 90 K C 0.376 176.876 176.600 -0.167 0.000 1.102 90 K CA 0.133 56.326 56.287 -0.157 0.000 1.027 90 K CB 0.939 33.379 32.500 -0.101 0.000 0.931 90 K HN 0.496 nan 8.250 nan 0.000 0.557 91 S N 0.904 116.476 115.700 -0.214 0.000 2.557 91 S HA 0.595 4.954 4.470 -0.184 0.000 0.291 91 S C -1.314 173.160 174.600 -0.209 0.000 1.116 91 S CA -0.677 57.411 58.200 -0.187 0.000 0.992 91 S CB 0.851 63.938 63.200 -0.190 0.000 1.028 91 S HN 0.111 nan 8.310 nan 0.000 0.484 92 I N 4.131 124.606 120.570 -0.158 0.000 2.497 92 I HA 0.352 4.412 4.170 -0.184 0.000 0.284 92 I C -0.297 175.772 176.117 -0.080 0.000 1.060 92 I CA -0.353 60.862 61.300 -0.142 0.000 1.071 92 I CB 2.090 40.013 38.000 -0.129 0.000 1.216 92 I HN 0.723 nan 8.210 nan 0.000 0.442 93 S N 4.311 119.966 115.700 -0.075 0.000 2.677 93 S HA 0.839 5.198 4.470 -0.184 0.000 0.304 93 S C -0.780 173.807 174.600 -0.022 0.000 1.108 93 S CA -0.699 57.474 58.200 -0.045 0.000 0.944 93 S CB 3.086 66.254 63.200 -0.055 0.000 1.127 93 S HN 0.677 nan 8.310 nan 0.000 0.511 94 E N -0.608 119.588 120.200 -0.006 0.000 2.454 94 E HA 0.659 4.898 4.350 -0.184 0.000 0.279 94 E C -1.819 174.786 176.600 0.009 0.000 1.029 94 E CA -0.642 55.766 56.400 0.013 0.000 0.831 94 E CB 1.983 31.705 29.700 0.037 0.000 1.405 94 E HN 1.052 nan 8.360 nan 0.000 0.463 95 S N 0.237 115.947 115.700 0.017 0.000 2.586 95 S HA 0.823 5.182 4.470 -0.184 0.000 0.277 95 S C -1.640 172.971 174.600 0.019 0.000 1.131 95 S CA -0.255 57.952 58.200 0.012 0.000 0.848 95 S CB 1.088 64.289 63.200 0.002 0.000 1.091 95 S HN 0.896 nan 8.310 nan 0.000 0.453 96 A N 0.975 123.805 122.820 0.016 0.000 2.593 96 A HA 0.968 5.177 4.320 -0.184 0.000 0.290 96 A C -1.525 176.067 177.584 0.014 0.000 1.126 96 A CA -0.335 51.713 52.037 0.019 0.000 0.695 96 A CB 1.736 20.750 19.000 0.024 0.000 1.290 96 A HN 1.336 nan 8.150 nan 0.000 0.414 97 D N -2.121 118.287 120.400 0.014 0.000 2.712 97 D HA 0.517 5.046 4.640 -0.184 0.000 0.231 97 D C 0.317 176.624 176.300 0.012 0.000 1.105 97 D CA 1.591 55.597 54.000 0.011 0.000 0.762 97 D CB 0.568 41.373 40.800 0.008 0.000 2.410 97 D HN 2.078 nan 8.370 nan 0.000 0.467 98 G N 3.381 112.187 108.800 0.011 0.000 2.556 98 G HA2 -0.308 3.542 3.960 -0.184 0.000 0.283 98 G HA3 -0.308 3.542 3.960 -0.184 0.000 0.283 98 G C 0.461 175.370 174.900 0.014 0.000 1.177 98 G CA 0.426 45.532 45.100 0.011 0.000 0.978 98 G HN 0.624 nan 8.290 nan 0.000 0.554 99 N N 1.747 120.457 118.700 0.016 0.000 2.214 99 N HA 0.203 4.833 4.740 -0.184 0.000 0.214 99 N C 0.650 176.175 175.510 0.025 0.000 1.132 99 N CA 1.108 54.169 53.050 0.020 0.000 0.856 99 N CB 0.713 39.211 38.487 0.018 0.000 1.020 99 N HN 0.981 nan 8.380 nan 0.000 0.509 100 T N -1.674 112.895 114.554 0.024 0.000 2.902 100 T HA 0.643 4.882 4.350 -0.184 0.000 0.283 100 T C -0.066 174.654 174.700 0.033 0.000 1.009 100 T CA -0.635 61.483 62.100 0.030 0.000 1.051 100 T CB 2.362 71.245 68.868 0.024 0.000 0.999 100 T HN -0.254 nan 8.240 nan 0.000 0.474 101 V N 3.403 123.344 119.914 0.045 0.000 2.577 101 V HA 0.473 4.483 4.120 -0.184 0.000 0.303 101 V C -0.789 175.342 176.094 0.061 0.000 1.042 101 V CA -1.000 61.330 62.300 0.051 0.000 0.872 101 V CB 1.780 33.641 31.823 0.062 0.000 0.998 101 V HN 0.952 nan 8.190 nan 0.000 0.423 102 N N 2.995 121.722 118.700 0.046 0.000 2.370 102 N HA 0.873 5.503 4.740 -0.184 0.000 0.303 102 N C -0.555 174.981 175.510 0.043 0.000 1.103 102 N CA -0.393 52.679 53.050 0.038 0.000 0.848 102 N CB 2.822 41.311 38.487 0.003 0.000 1.235 102 N HN 0.808 nan 8.380 nan 0.000 0.496 103 A N 1.033 123.879 122.820 0.043 0.000 2.539 103 A HA 0.705 4.914 4.320 -0.184 0.000 0.296 103 A C -0.901 176.651 177.584 -0.054 0.000 1.073 103 A CA -0.704 51.350 52.037 0.030 0.000 0.700 103 A CB 1.902 20.978 19.000 0.127 0.000 1.296 103 A HN 0.698 nan 8.150 nan 0.000 0.405 104 R N 1.402 121.844 120.500 -0.096 0.000 2.514 104 R HA 0.625 4.854 4.340 -0.184 0.000 0.296 104 R C -2.202 173.991 176.300 -0.178 0.000 1.012 104 R CA -0.518 55.492 56.100 -0.150 0.000 0.897 104 R CB 0.936 31.158 30.300 -0.130 0.000 1.184 104 R HN 0.560 nan 8.270 nan 0.000 0.440 105 L N 3.259 124.345 121.223 -0.228 0.000 2.341 105 L HA 0.645 4.875 4.340 -0.184 0.000 0.278 105 L C -0.391 176.348 176.870 -0.217 0.000 1.005 105 L CA -0.177 54.503 54.840 -0.267 0.000 0.818 105 L CB 1.895 43.751 42.059 -0.340 0.000 1.259 105 L HN 0.855 nan 8.230 nan 0.000 0.418 106 S N 0.412 115.966 115.700 -0.243 0.000 2.672 106 S HA 0.754 5.113 4.470 -0.184 0.000 0.271 106 S C -0.640 173.832 174.600 -0.215 0.000 1.171 106 S CA -0.813 57.273 58.200 -0.191 0.000 0.817 106 S CB 1.165 64.292 63.200 -0.121 0.000 1.150 106 S HN 0.346 nan 8.310 nan 0.000 0.478 107 S N -0.172 115.434 115.700 -0.158 0.000 2.686 107 S HA 0.725 5.085 4.470 -0.184 0.000 0.270 107 S C -0.645 173.880 174.600 -0.126 0.000 1.194 107 S CA -0.619 57.501 58.200 -0.133 0.000 0.990 107 S CB 0.945 64.095 63.200 -0.084 0.000 1.029 107 S HN 0.763 nan 8.310 nan 0.000 0.560 108 V N 1.509 121.361 119.914 -0.104 0.000 2.487 108 V HA 0.429 4.438 4.120 -0.184 0.000 0.298 108 V C 0.223 176.296 176.094 -0.036 0.000 1.028 108 V CA -0.725 61.500 62.300 -0.124 0.000 0.860 108 V CB 1.654 33.387 31.823 -0.150 0.000 0.991 108 V HN 0.892 nan 8.190 nan 0.000 0.427 109 S N 5.669 121.395 115.700 0.043 0.000 2.564 109 S HA 0.250 4.610 4.470 -0.184 0.000 0.278 109 S C -1.523 173.116 174.600 0.065 0.000 1.333 109 S CA -0.797 57.454 58.200 0.085 0.000 1.048 109 S CB 1.187 64.489 63.200 0.170 0.000 0.900 109 S HN 0.599 nan 8.310 nan 0.000 0.505 110 P HA -0.036 nan 4.420 nan 0.000 0.228 110 P C 1.303 178.568 177.300 -0.058 0.000 1.151 110 P CA 0.766 63.779 63.100 -0.145 0.000 0.770 110 P CB 0.087 31.541 31.700 -0.410 0.000 0.786 111 M N -2.509 117.074 119.600 -0.029 0.000 2.296 111 M HA -0.104 4.266 4.480 -0.184 0.000 0.265 111 M C 1.205 177.415 176.300 -0.150 0.000 1.064 111 M CA 1.607 56.847 55.300 -0.101 0.000 1.109 111 M CB -1.210 31.295 32.600 -0.158 0.000 1.396 111 M HN 0.090 nan 8.290 nan 0.000 0.430 112 Y N -0.094 120.174 120.300 -0.054 0.000 2.511 112 Y HA 0.251 4.682 4.550 -0.197 0.000 0.279 112 Y C 1.779 177.653 175.900 -0.044 0.000 1.157 112 Y CA 0.679 58.753 58.100 -0.043 0.000 1.300 112 Y CB -0.145 38.291 38.460 -0.040 0.000 1.052 112 Y HN 0.479 nan 8.280 nan 0.000 0.529 113 G N -0.019 108.827 108.800 0.078 0.000 2.159 113 G HA2 -0.247 3.602 3.960 -0.184 0.000 0.227 113 G HA3 -0.247 3.602 3.960 -0.184 0.000 0.227 113 G C -0.199 174.722 174.900 0.034 0.000 0.986 113 G CA -0.296 44.824 45.100 0.033 0.000 0.651 113 G HN 0.105 nan 8.290 nan 0.000 0.523 114 I N 1.820 122.418 120.570 0.048 0.000 2.440 114 I HA 0.420 4.479 4.170 -0.184 0.000 0.294 114 I C 0.727 176.861 176.117 0.028 0.000 0.995 114 I CA -1.329 59.990 61.300 0.031 0.000 1.306 114 I CB 1.440 39.450 38.000 0.017 0.000 1.407 114 I HN 0.384 nan 8.210 nan 0.000 0.501 115 E N 5.161 125.400 120.200 0.066 0.000 2.313 115 E HA 0.670 4.909 4.350 -0.184 0.000 0.272 115 E C -1.030 175.694 176.600 0.207 0.000 1.038 115 E CA -0.577 55.902 56.400 0.132 0.000 0.863 115 E CB 1.243 31.058 29.700 0.191 0.000 1.060 115 E HN 0.580 nan 8.360 nan 0.000 0.402 116 S N 1.656 117.482 115.700 0.209 0.000 2.607 116 S HA 0.542 4.901 4.470 -0.184 0.000 0.273 116 S C -2.975 171.584 174.600 -0.067 0.000 1.148 116 S CA -1.695 56.600 58.200 0.158 0.000 0.833 116 S CB 1.446 64.704 63.200 0.097 0.000 1.130 116 S HN 0.405 nan 8.310 nan 0.000 0.470 117 P HA 0.499 nan 4.420 nan 0.000 0.275 117 P C -1.230 175.830 177.300 -0.399 0.000 1.228 117 P CA -0.221 62.399 63.100 -0.799 0.000 0.786 117 P CB 0.598 31.880 31.700 -0.696 0.000 0.927 118 A N 3.940 126.456 122.820 -0.506 0.000 2.304 118 A HA 0.703 4.912 4.320 -0.184 0.000 0.314 118 A C -0.047 177.359 177.584 -0.298 0.000 1.187 118 A CA -0.722 50.978 52.037 -0.562 0.000 0.810 118 A CB 0.031 18.579 19.000 -0.753 0.000 1.183 118 A HN 0.592 nan 8.150 nan 0.000 0.487 119 I N 0.093 120.556 120.570 -0.178 0.000 2.797 119 I HA 0.745 4.804 4.170 -0.184 0.000 0.307 119 I C 0.593 176.703 176.117 -0.012 0.000 1.033 119 I CA -0.690 60.556 61.300 -0.089 0.000 1.071 119 I CB 1.942 39.903 38.000 -0.064 0.000 1.255 119 I HN 0.617 nan 8.210 nan 0.000 0.445 120 T N -0.949 113.609 114.554 0.007 0.000 2.734 120 T HA -0.040 4.200 4.350 -0.184 0.000 0.314 120 T C 1.112 175.918 174.700 0.177 0.000 1.057 120 T CA 0.278 62.421 62.100 0.072 0.000 1.047 120 T CB 0.325 69.222 68.868 0.050 0.000 0.991 120 T HN 0.846 nan 8.240 nan 0.000 0.540 121 H N 0.125 119.285 119.070 0.149 0.000 2.423 121 H HA -0.061 4.387 4.556 -0.179 0.000 0.297 121 H C 1.909 177.255 175.328 0.031 0.000 1.075 121 H CA 2.159 58.291 56.048 0.139 0.000 1.342 121 H CB 0.013 29.862 29.762 0.145 0.000 1.395 121 H HN 0.833 nan 8.280 nan 0.000 0.530 122 E N 0.993 121.301 120.200 0.180 0.000 2.051 122 E HA -0.088 4.151 4.350 -0.184 0.000 0.189 122 E C 2.208 178.818 176.600 0.017 0.000 0.979 122 E CA 1.166 57.627 56.400 0.102 0.000 0.803 122 E CB -0.039 29.717 29.700 0.093 0.000 0.761 122 E HN 0.578 nan 8.360 nan 0.000 0.451 123 E N -0.142 120.067 120.200 0.016 0.000 2.153 123 E HA -0.161 4.079 4.350 -0.184 0.000 0.194 123 E C 1.893 178.472 176.600 -0.036 0.000 0.988 123 E CA 0.898 57.294 56.400 -0.008 0.000 0.811 123 E CB -0.135 29.562 29.700 -0.006 0.000 0.746 123 E HN 0.356 nan 8.360 nan 0.000 0.466 124 A N 0.919 123.701 122.820 -0.063 0.000 1.929 124 A HA -0.078 4.132 4.320 -0.184 0.000 0.216 124 A C 2.119 179.618 177.584 -0.142 0.000 1.176 124 A CA 0.670 52.639 52.037 -0.115 0.000 0.628 124 A CB -0.363 18.529 19.000 -0.180 0.000 0.816 124 A HN 0.131 nan 8.150 nan 0.000 0.444 125 L N -0.906 120.222 121.223 -0.158 0.000 2.141 125 L HA -0.158 4.072 4.340 -0.184 0.000 0.209 125 L C 3.035 179.860 176.870 -0.075 0.000 1.094 125 L CA 0.937 55.696 54.840 -0.135 0.000 0.763 125 L CB -0.415 41.574 42.059 -0.116 0.000 0.908 125 L HN 0.465 nan 8.230 nan 0.000 0.437 126 A N -0.285 122.504 122.820 -0.051 0.000 1.872 126 A HA -0.227 3.983 4.320 -0.184 0.000 0.214 126 A C 2.306 179.871 177.584 -0.032 0.000 1.187 126 A CA 1.428 53.446 52.037 -0.031 0.000 0.614 126 A CB -0.498 18.492 19.000 -0.017 0.000 0.826 126 A HN 0.348 nan 8.150 nan 0.000 0.442 127 M N 0.387 119.965 119.600 -0.036 0.000 2.080 127 M HA -0.148 4.222 4.480 -0.184 0.000 0.260 127 M C 1.933 178.214 176.300 -0.033 0.000 1.068 127 M CA 1.952 57.236 55.300 -0.027 0.000 1.109 127 M CB -0.860 31.721 32.600 -0.031 0.000 1.342 127 M HN 0.437 nan 8.290 nan 0.000 0.405 128 I N 0.654 121.190 120.570 -0.056 0.000 2.335 128 I HA -0.322 3.738 4.170 -0.184 0.000 0.251 128 I C 2.058 178.141 176.117 -0.057 0.000 1.129 128 I CA 1.648 62.910 61.300 -0.064 0.000 1.402 128 I CB -0.739 37.206 38.000 -0.093 0.000 1.069 128 I HN 0.460 nan 8.210 nan 0.000 0.424 129 N N 0.529 119.200 118.700 -0.049 0.000 2.250 129 N HA -0.145 4.485 4.740 -0.184 0.000 0.181 129 N C 1.375 176.868 175.510 -0.028 0.000 1.017 129 N CA 1.188 54.213 53.050 -0.042 0.000 0.866 129 N CB 0.159 38.626 38.487 -0.033 0.000 0.985 129 N HN 0.176 nan 8.380 nan 0.000 0.429 130 D N -0.330 120.059 120.400 -0.018 0.000 2.201 130 D HA -0.019 4.511 4.640 -0.184 0.000 0.209 130 D C 0.379 176.681 176.300 0.002 0.000 0.961 130 D CA 0.198 54.194 54.000 -0.006 0.000 0.861 130 D CB -0.958 39.842 40.800 -0.000 0.000 0.997 130 D HN 0.238 nan 8.370 nan 0.000 0.486 131 c N 1.803 120.408 118.600 0.008 0.000 2.437 131 c HA 0.367 4.827 4.570 -0.184 0.000 0.399 131 c C 0.372 174.475 174.090 0.022 0.000 1.478 131 c CA -0.228 56.120 56.329 0.032 0.000 1.538 131 c CB -1.758 40.778 42.510 0.044 0.000 2.506 131 c HN 0.312 nan 8.230 nan 0.000 0.603 132 A N 5.715 128.551 122.820 0.026 0.000 2.455 132 A HA 0.709 4.918 4.320 -0.184 0.000 0.300 132 A C -1.044 176.512 177.584 -0.046 0.000 1.040 132 A CA -0.442 51.593 52.037 -0.003 0.000 0.697 132 A CB 1.519 20.511 19.000 -0.013 0.000 1.265 132 A HN 1.036 nan 8.150 nan 0.000 0.407 133 V N 2.307 122.175 119.914 -0.077 0.000 2.448 133 V HA 0.653 4.662 4.120 -0.184 0.000 0.295 133 V C 0.438 176.442 176.094 -0.150 0.000 1.025 133 V CA -0.298 61.867 62.300 -0.225 0.000 0.859 133 V CB 1.492 33.196 31.823 -0.199 0.000 0.988 133 V HN 1.096 nan 8.190 nan 0.000 0.431 134 S N 5.405 120.998 115.700 -0.180 0.000 2.608 134 S HA 0.847 5.206 4.470 -0.184 0.000 0.291 134 S C -0.767 173.762 174.600 -0.119 0.000 1.146 134 S CA -0.698 57.431 58.200 -0.118 0.000 1.043 134 S CB 1.637 64.801 63.200 -0.060 0.000 1.037 134 S HN 0.510 nan 8.310 nan 0.000 0.520 135 I N 2.087 122.552 120.570 -0.175 0.000 2.447 135 I HA 0.445 4.505 4.170 -0.184 0.000 0.287 135 I C -0.436 175.542 176.117 -0.232 0.000 1.023 135 I CA -0.441 60.703 61.300 -0.260 0.000 1.083 135 I CB 1.863 39.666 38.000 -0.327 0.000 1.245 135 I HN 0.834 nan 8.210 nan 0.000 0.434 136 N N 7.349 125.890 118.700 -0.264 0.000 2.410 136 N HA 0.628 5.257 4.740 -0.184 0.000 0.287 136 N C -1.593 173.791 175.510 -0.209 0.000 1.044 136 N CA -0.486 52.453 53.050 -0.185 0.000 0.881 136 N CB 1.612 40.030 38.487 -0.115 0.000 1.405 136 N HN 0.503 nan 8.380 nan 0.000 0.490 137 I N 3.046 123.528 120.570 -0.147 0.000 2.439 137 I HA 0.320 4.380 4.170 -0.184 0.000 0.283 137 I C -0.566 175.517 176.117 -0.058 0.000 1.023 137 I CA -0.559 60.677 61.300 -0.107 0.000 1.100 137 I CB 1.636 39.590 38.000 -0.077 0.000 1.238 137 I HN 0.367 nan 8.210 nan 0.000 0.445 138 K N 4.127 124.500 120.400 -0.044 0.000 2.238 138 K HA 0.672 4.881 4.320 -0.184 0.000 0.239 138 K C -0.917 175.679 176.600 -0.007 0.000 0.987 138 K CA -0.711 55.561 56.287 -0.025 0.000 0.857 138 K CB 1.973 34.456 32.500 -0.028 0.000 1.154 138 K HN 0.480 nan 8.250 nan 0.000 0.439 139 c N 0.479 119.078 118.600 -0.002 0.000 2.534 139 c HA 0.456 4.916 4.570 -0.184 0.000 0.385 139 c C 0.596 174.690 174.090 0.007 0.000 1.264 139 c CA -0.469 55.864 56.329 0.007 0.000 2.342 139 c CB 0.621 43.136 42.510 0.007 0.000 2.564 139 c HN 0.630 nan 8.230 nan 0.000 0.603 140 S N -0.042 115.665 115.700 0.013 0.000 2.536 140 S HA 0.371 4.731 4.470 -0.184 0.000 0.287 140 S C 0.314 174.922 174.600 0.014 0.000 1.101 140 S CA -0.414 57.794 58.200 0.013 0.000 0.950 140 S CB 0.965 64.177 63.200 0.020 0.000 1.056 140 S HN 0.795 nan 8.310 nan 0.000 0.481 141 E N 1.229 121.436 120.200 0.011 0.000 2.476 141 E HA 0.079 4.319 4.350 -0.184 0.000 0.199 141 E C -0.012 176.595 176.600 0.012 0.000 1.021 141 E CA -0.064 56.342 56.400 0.010 0.000 0.907 141 E CB 0.090 29.794 29.700 0.008 0.000 0.974 141 E HN 0.677 nan 8.360 nan 0.000 0.489 142 E N 2.161 122.369 120.200 0.013 0.000 2.900 142 E HA -0.176 4.063 4.350 -0.184 0.000 0.259 142 E C 0.506 177.115 176.600 0.015 0.000 0.918 142 E CA 0.613 57.022 56.400 0.015 0.000 0.960 142 E CB 0.313 30.024 29.700 0.019 0.000 0.908 142 E HN -0.106 nan 8.360 nan 0.000 0.511 143 E N 3.191 123.399 120.200 0.012 0.000 2.562 143 E HA 0.023 4.262 4.350 -0.184 0.000 0.214 143 E C 0.005 176.612 176.600 0.011 0.000 0.979 143 E CA -0.035 56.372 56.400 0.012 0.000 1.002 143 E CB 0.080 29.786 29.700 0.009 0.000 1.048 143 E HN 0.631 nan 8.360 nan 0.000 0.488 144 K N 1.116 121.524 120.400 0.012 0.000 2.229 144 K HA 0.018 4.227 4.320 -0.184 0.000 0.250 144 K C -0.204 176.402 176.600 0.011 0.000 1.016 144 K CA 0.009 56.303 56.287 0.011 0.000 0.866 144 K CB 0.419 32.926 32.500 0.012 0.000 1.028 144 K HN -0.378 nan 8.250 nan 0.000 0.514 145 D N 0.612 121.017 120.400 0.009 0.000 2.339 145 D HA 0.099 4.628 4.640 -0.184 0.000 0.245 145 D C -0.475 175.831 176.300 0.010 0.000 1.115 145 D CA -0.180 53.825 54.000 0.008 0.000 0.917 145 D CB 1.045 41.848 40.800 0.005 0.000 1.192 145 D HN 0.478 nan 8.370 nan 0.000 0.428 146 S N 0.794 116.500 115.700 0.009 0.000 2.549 146 S HA -0.017 4.342 4.470 -0.184 0.000 0.286 146 S C 0.571 175.174 174.600 0.005 0.000 1.314 146 S CA -0.274 57.931 58.200 0.010 0.000 1.062 146 S CB 0.031 63.235 63.200 0.007 0.000 0.865 146 S HN 0.402 nan 8.310 nan 0.000 0.498 147 N N 2.996 121.700 118.700 0.007 0.000 3.114 147 N HA 0.266 4.896 4.740 -0.184 0.000 0.289 147 N C -0.716 174.792 175.510 -0.004 0.000 1.519 147 N CA -0.239 52.812 53.050 0.002 0.000 1.026 147 N CB 0.091 38.583 38.487 0.008 0.000 1.306 147 N HN 0.526 nan 8.380 nan 0.000 0.495 148 I N 1.576 122.139 120.570 -0.011 0.000 2.575 148 I HA 0.047 4.107 4.170 -0.184 0.000 0.285 148 I C 0.783 176.875 176.117 -0.042 0.000 1.085 148 I CA -0.179 61.109 61.300 -0.021 0.000 1.403 148 I CB 0.841 38.829 38.000 -0.020 0.000 1.409 148 I HN 0.177 nan 8.210 nan 0.000 0.557 149 K N 2.914 123.283 120.400 -0.052 0.000 2.180 149 K HA 0.158 4.367 4.320 -0.184 0.000 0.251 149 K C 0.867 177.377 176.600 -0.150 0.000 1.014 149 K CA -0.228 56.001 56.287 -0.096 0.000 0.913 149 K CB 0.718 33.175 32.500 -0.071 0.000 1.008 149 K HN 0.574 nan 8.250 nan 0.000 0.490 150 T N 0.325 114.696 114.554 -0.305 0.000 2.978 150 T HA -0.018 4.221 4.350 -0.184 0.000 0.262 150 T C 0.426 174.943 174.700 -0.304 0.000 1.063 150 T CA 0.802 62.696 62.100 -0.344 0.000 1.140 150 T CB -0.090 68.500 68.868 -0.463 0.000 0.886 150 T HN 0.428 nan 8.240 nan 0.000 0.470 151 H N 1.427 120.495 119.070 -0.003 0.000 2.488 151 H HA 0.407 4.851 4.556 -0.185 0.000 0.347 151 H C -2.236 173.088 175.328 -0.006 0.000 1.174 151 H CA -2.691 53.356 56.048 -0.002 0.000 1.307 151 H CB -0.360 29.400 29.762 -0.002 0.000 1.517 151 H HN 0.071 nan 8.280 nan 0.000 0.554 152 P HA -0.004 nan 4.420 nan 0.000 0.271 152 P C -0.326 176.994 177.300 0.033 0.000 1.233 152 P CA -0.424 62.714 63.100 0.063 0.000 0.789 152 P CB 0.518 32.259 31.700 0.069 0.000 0.951 153 V N 2.022 121.937 119.914 0.001 0.000 2.521 153 V HA 0.061 4.070 4.120 -0.184 0.000 0.286 153 V C 0.623 176.655 176.094 -0.104 0.000 1.034 153 V CA 0.005 62.276 62.300 -0.048 0.000 1.045 153 V CB -0.354 31.439 31.823 -0.050 0.000 0.974 153 V HN 0.295 nan 8.190 nan 0.000 0.480 154 L N 4.179 125.271 121.223 -0.218 0.000 2.379 154 L HA 0.749 4.978 4.340 -0.184 0.000 0.269 154 L C 0.869 177.364 176.870 -0.624 0.000 1.084 154 L CA -0.056 54.455 54.840 -0.550 0.000 0.802 154 L CB 1.107 42.863 42.059 -0.505 0.000 1.175 154 L HN 0.773 nan 8.230 nan 0.000 0.448 155 G N -0.665 107.476 108.800 -1.099 0.000 2.644 155 G HA2 0.394 4.244 3.960 -0.184 0.000 0.307 155 G HA3 0.394 4.244 3.960 -0.184 0.000 0.307 155 G C 0.445 175.187 174.900 -0.264 0.000 1.250 155 G CA 0.076 44.917 45.100 -0.431 0.000 0.996 155 G HN 0.647 nan 8.290 nan 0.000 0.489 156 S N -1.071 114.589 115.700 -0.067 0.000 2.501 156 S HA -0.004 4.355 4.470 -0.184 0.000 0.220 156 S C 1.253 175.894 174.600 0.069 0.000 0.997 156 S CA 1.016 59.206 58.200 -0.016 0.000 0.919 156 S CB -0.209 62.971 63.200 -0.033 0.000 0.778 156 S HN 1.164 nan 8.310 nan 0.000 0.523 157 N N -0.048 118.729 118.700 0.128 0.000 2.850 157 N HA -0.148 4.482 4.740 -0.184 0.000 0.249 157 N C -0.955 174.584 175.510 0.049 0.000 1.060 157 N CA 0.937 54.059 53.050 0.121 0.000 0.825 157 N CB -2.045 36.517 38.487 0.124 0.000 1.132 157 N HN 0.711 nan 8.380 nan 0.000 0.564 158 I N 0.925 121.511 120.570 0.026 0.000 2.378 158 I HA 0.310 4.369 4.170 -0.184 0.000 0.291 158 I C 0.507 176.611 176.117 -0.021 0.000 0.992 158 I CA -0.762 60.523 61.300 -0.025 0.000 1.154 158 I CB 1.707 39.662 38.000 -0.075 0.000 1.315 158 I HN 0.279 nan 8.210 nan 0.000 0.448 159 S N 3.396 119.080 115.700 -0.027 0.000 2.616 159 S HA 0.368 4.727 4.470 -0.184 0.000 0.277 159 S C -0.117 174.446 174.600 -0.061 0.000 1.234 159 S CA -0.682 57.533 58.200 0.025 0.000 1.028 159 S CB 0.949 64.166 63.200 0.029 0.000 0.988 159 S HN 0.556 nan 8.310 nan 0.000 0.522 160 H N 0.908 119.959 119.070 -0.031 0.000 2.672 160 H HA 0.354 4.898 4.556 -0.021 0.000 0.262 160 H C 0.053 175.367 175.328 -0.022 0.000 1.577 160 H CA -0.215 55.811 56.048 -0.037 0.000 1.183 160 H CB -0.378 29.349 29.762 -0.057 0.000 1.546 160 H HN 0.462 nan 8.280 nan 0.000 0.502 161 K N 0.739 121.152 120.400 0.021 0.000 2.090 161 K HA 0.154 4.363 4.320 -0.184 0.000 0.250 161 K C 0.351 176.958 176.600 0.013 0.000 1.004 161 K CA -0.863 55.435 56.287 0.020 0.000 0.919 161 K CB 1.436 33.940 32.500 0.006 0.000 1.045 161 K HN 0.207 nan 8.250 nan 0.000 0.471 162 K N 1.665 122.077 120.400 0.021 0.000 2.379 162 K HA 0.123 4.333 4.320 -0.184 0.000 0.284 162 K C -0.439 176.172 176.600 0.019 0.000 1.044 162 K CA -0.302 56.001 56.287 0.026 0.000 0.974 162 K CB 0.276 32.793 32.500 0.028 0.000 0.962 162 K HN 0.483 nan 8.250 nan 0.000 0.474 163 V N 0.348 120.277 119.914 0.025 0.000 3.112 163 V HA 0.489 4.498 4.120 -0.184 0.000 0.310 163 V C -0.505 175.614 176.094 0.043 0.000 1.364 163 V CA -1.491 60.820 62.300 0.018 0.000 1.058 163 V CB 1.094 32.912 31.823 -0.009 0.000 1.079 163 V HN 0.805 nan 8.190 nan 0.000 0.463 164 R N 0.573 121.093 120.500 0.033 0.000 2.523 164 R HA 0.071 4.301 4.340 -0.184 0.000 0.281 164 R C -0.750 175.601 176.300 0.085 0.000 0.969 164 R CA 0.257 56.390 56.100 0.055 0.000 1.093 164 R CB -0.062 30.250 30.300 0.019 0.000 0.917 164 R HN 0.798 nan 8.270 nan 0.000 0.408 165 Y N 2.102 122.405 120.300 0.005 0.000 2.346 165 Y HA 0.137 4.575 4.550 -0.187 0.000 0.330 165 Y C -0.389 175.520 175.900 0.014 0.000 1.178 165 Y CA -0.352 57.757 58.100 0.015 0.000 1.331 165 Y CB 0.957 39.431 38.460 0.024 0.000 1.253 165 Y HN 0.515 nan 8.280 nan 0.000 0.529 166 E N 3.879 123.554 120.200 -0.876 0.000 2.287 166 E HA 0.155 4.395 4.350 -0.184 0.000 0.274 166 E C -2.000 174.132 176.600 -0.780 0.000 0.896 166 E CA -0.701 55.268 56.400 -0.718 0.000 0.788 166 E CB 0.835 30.357 29.700 -0.297 0.000 1.244 166 E HN 0.624 nan 8.360 nan 0.000 0.408 167 D N 4.542 124.549 120.400 -0.656 0.000 2.359 167 D HA 0.066 4.595 4.640 -0.184 0.000 0.273 167 D C 0.306 176.526 176.300 -0.133 0.000 1.362 167 D CA 0.749 54.585 54.000 -0.272 0.000 1.010 167 D CB 0.112 40.858 40.800 -0.089 0.000 1.090 167 D HN 0.585 nan 8.370 nan 0.000 0.521 168 I N 3.047 123.577 120.570 -0.067 0.000 3.366 168 I HA 0.118 4.178 4.170 -0.184 0.000 0.267 168 I C 0.876 177.020 176.117 0.045 0.000 1.149 168 I CA -0.318 60.979 61.300 -0.006 0.000 1.436 168 I CB 0.060 38.069 38.000 0.016 0.000 1.379 168 I HN 0.265 nan 8.210 nan 0.000 0.460 169 I N 2.000 122.638 120.570 0.113 0.000 2.668 169 I HA 0.034 4.093 4.170 -0.184 0.000 0.285 169 I C 1.051 177.183 176.117 0.026 0.000 1.168 169 I CA 0.178 61.552 61.300 0.123 0.000 1.424 169 I CB 0.381 38.539 38.000 0.263 0.000 1.377 169 I HN 0.174 nan 8.210 nan 0.000 0.560 170 G N 3.968 112.748 108.800 -0.032 0.000 3.227 170 G HA2 0.263 4.112 3.960 -0.184 0.000 0.171 170 G HA3 0.263 4.112 3.960 -0.184 0.000 0.171 170 G C -0.203 174.627 174.900 -0.116 0.000 1.463 170 G CA -0.270 44.794 45.100 -0.061 0.000 1.016 170 G HN 0.649 nan 8.290 nan 0.000 0.594 171 S N -0.301 115.332 115.700 -0.112 0.000 2.537 171 S HA 0.398 4.758 4.470 -0.184 0.000 0.286 171 S C -0.408 174.073 174.600 -0.199 0.000 1.299 171 S CA -0.089 58.025 58.200 -0.144 0.000 1.067 171 S CB 0.883 64.022 63.200 -0.101 0.000 0.864 171 S HN 0.442 nan 8.310 nan 0.000 0.494 172 T N 4.403 118.796 114.554 -0.269 0.000 2.977 172 T HA 0.451 4.691 4.350 -0.184 0.000 0.346 172 T C -0.189 174.345 174.700 -0.277 0.000 1.140 172 T CA -0.423 61.482 62.100 -0.326 0.000 1.040 172 T CB -0.206 68.331 68.868 -0.551 0.000 1.046 172 T HN 0.644 nan 8.240 nan 0.000 0.494 173 I N 3.686 124.132 120.570 -0.206 0.000 2.404 173 I HA 0.696 4.755 4.170 -0.184 0.000 0.293 173 I C -0.074 175.957 176.117 -0.143 0.000 0.992 173 I CA -1.301 59.899 61.300 -0.167 0.000 1.149 173 I CB 1.734 39.659 38.000 -0.125 0.000 1.315 173 I HN 0.358 nan 8.210 nan 0.000 0.446 174 V N 1.776 121.615 119.914 -0.125 0.000 2.971 174 V HA 0.472 4.481 4.120 -0.184 0.000 0.309 174 V C -0.839 175.231 176.094 -0.041 0.000 1.130 174 V CA -0.772 61.482 62.300 -0.077 0.000 0.964 174 V CB 2.222 34.012 31.823 -0.055 0.000 1.029 174 V HN 0.731 nan 8.190 nan 0.000 0.427 175 D N 3.949 124.337 120.400 -0.021 0.000 2.402 175 D HA 0.220 4.749 4.640 -0.184 0.000 0.235 175 D C 1.560 177.871 176.300 0.018 0.000 1.226 175 D CA -0.106 53.891 54.000 -0.006 0.000 0.918 175 D CB 1.113 41.909 40.800 -0.008 0.000 1.043 175 D HN 0.789 nan 8.370 nan 0.000 0.506 176 I N 1.081 121.668 120.570 0.028 0.000 2.623 176 I HA -0.278 3.781 4.170 -0.184 0.000 0.261 176 I C 1.709 177.851 176.117 0.041 0.000 1.204 176 I CA 0.686 62.018 61.300 0.054 0.000 1.444 176 I CB -0.147 37.889 38.000 0.059 0.000 1.094 176 I HN 0.118 nan 8.210 nan 0.000 0.451 177 K N 1.352 121.767 120.400 0.025 0.000 1.991 177 K HA -0.181 4.029 4.320 -0.184 0.000 0.212 177 K C 2.297 178.911 176.600 0.024 0.000 1.049 177 K CA 2.432 58.731 56.287 0.020 0.000 0.932 177 K CB -0.316 32.192 32.500 0.012 0.000 0.717 177 K HN 0.738 nan 8.250 nan 0.000 0.441 178 c N -1.382 117.233 118.600 0.025 0.000 2.674 178 c HA 0.277 4.737 4.570 -0.184 0.000 0.276 178 c C 0.927 175.041 174.090 0.040 0.000 1.300 178 c CA -0.901 55.445 56.329 0.028 0.000 1.732 178 c CB -0.314 42.210 42.510 0.023 0.000 2.076 178 c HN -0.088 nan 8.230 nan 0.000 0.548 179 V N 2.425 122.371 119.914 0.052 0.000 2.348 179 V HA 0.230 4.239 4.120 -0.184 0.000 0.270 179 V C 0.989 177.143 176.094 0.100 0.000 1.037 179 V CA 0.189 62.536 62.300 0.079 0.000 0.872 179 V CB 1.002 32.879 31.823 0.089 0.000 1.002 179 V HN 0.450 nan 8.190 nan 0.000 0.464 180 K N 2.616 123.063 120.400 0.078 0.000 2.054 180 K HA 0.128 4.338 4.320 -0.184 0.000 0.207 180 K C 0.177 176.797 176.600 0.034 0.000 1.031 180 K CA 0.499 56.814 56.287 0.047 0.000 0.952 180 K CB 0.348 32.858 32.500 0.016 0.000 0.775 180 K HN 0.668 nan 8.250 nan 0.000 0.447 181 D N 0.034 120.460 120.400 0.044 0.000 2.299 181 D HA 0.359 4.888 4.640 -0.184 0.000 0.243 181 D C -1.124 175.275 176.300 0.164 0.000 0.982 181 D CA -0.377 53.649 54.000 0.043 0.000 0.924 181 D CB 2.173 42.972 40.800 -0.001 0.000 1.238 181 D HN 0.118 nan 8.370 nan 0.000 0.484 182 L N 0.580 121.950 121.223 0.245 0.000 2.562 182 L HA 0.310 4.539 4.340 -0.184 0.000 0.266 182 L C -1.428 175.571 176.870 0.215 0.000 0.949 182 L CA -0.416 54.584 54.840 0.265 0.000 0.879 182 L CB 1.711 43.991 42.059 0.369 0.000 1.278 182 L HN 0.278 nan 8.230 nan 0.000 0.404 183 E N 4.223 124.478 120.200 0.090 0.000 2.187 183 E HA 0.473 4.712 4.350 -0.184 0.000 0.268 183 E C -1.822 174.724 176.600 -0.089 0.000 0.896 183 E CA -0.515 55.864 56.400 -0.034 0.000 0.766 183 E CB 3.009 32.703 29.700 -0.011 0.000 1.142 183 E HN 0.360 nan 8.360 nan 0.000 0.408 184 F N 1.381 120.975 119.950 -0.594 0.000 2.565 184 F HA 0.484 4.913 4.527 -0.162 0.000 0.313 184 F C -0.882 174.724 175.800 -0.324 0.000 1.091 184 F CA -0.491 57.194 58.000 -0.525 0.000 0.915 184 F CB 2.144 40.602 39.000 -0.903 0.000 1.208 184 F HN 0.328 nan 8.300 nan 0.000 0.453 185 S N 4.231 119.600 115.700 -0.551 0.000 2.619 185 S HA 0.762 5.121 4.470 -0.184 0.000 0.280 185 S C -1.990 172.439 174.600 -0.285 0.000 1.150 185 S CA -0.505 57.556 58.200 -0.231 0.000 0.978 185 S CB 1.103 64.285 63.200 -0.029 0.000 1.041 185 S HN 0.484 nan 8.310 nan 0.000 0.485 186 V N 5.556 125.412 119.914 -0.096 0.000 2.495 186 V HA 0.725 4.734 4.120 -0.184 0.000 0.298 186 V C -0.257 175.796 176.094 -0.069 0.000 1.031 186 V CA -0.916 61.347 62.300 -0.061 0.000 0.871 186 V CB 1.727 33.589 31.823 0.065 0.000 0.988 186 V HN 0.747 nan 8.190 nan 0.000 0.432 187 R N 3.926 124.339 120.500 -0.146 0.000 2.561 187 R HA 0.701 4.930 4.340 -0.184 0.000 0.297 187 R C -1.367 174.856 176.300 -0.129 0.000 0.969 187 R CA -0.544 55.425 56.100 -0.218 0.000 0.879 187 R CB 2.419 32.418 30.300 -0.501 0.000 1.178 187 R HN 0.694 nan 8.270 nan 0.000 0.445 188 I N 1.242 121.752 120.570 -0.101 0.000 2.509 188 I HA 0.709 4.769 4.170 -0.184 0.000 0.293 188 I C 0.500 176.562 176.117 -0.091 0.000 1.020 188 I CA -0.559 60.696 61.300 -0.075 0.000 1.088 188 I CB 2.404 40.371 38.000 -0.057 0.000 1.267 188 I HN 0.726 nan 8.210 nan 0.000 0.430 189 G N 3.882 112.633 108.800 -0.081 0.000 2.340 189 G HA2 0.100 3.949 3.960 -0.184 0.000 0.299 189 G HA3 0.100 3.949 3.960 -0.184 0.000 0.299 189 G C -2.165 172.703 174.900 -0.054 0.000 1.291 189 G CA -0.622 44.428 45.100 -0.084 0.000 0.841 189 G HN 0.469 nan 8.290 nan 0.000 0.500 190 D N 0.211 120.588 120.400 -0.039 0.000 2.312 190 D HA 0.289 4.818 4.640 -0.184 0.000 0.252 190 D C 1.176 177.502 176.300 0.043 0.000 1.150 190 D CA -0.212 53.806 54.000 0.030 0.000 0.870 190 D CB 1.190 42.033 40.800 0.072 0.000 1.153 190 D HN 0.300 nan 8.370 nan 0.000 0.457 191 M N 2.484 122.126 119.600 0.070 0.000 2.563 191 M HA 0.043 4.412 4.480 -0.184 0.000 0.231 191 M C 1.295 177.623 176.300 0.048 0.000 1.136 191 M CA -0.076 55.255 55.300 0.052 0.000 1.026 191 M CB 0.396 33.024 32.600 0.047 0.000 1.597 191 M HN 0.395 nan 8.290 nan 0.000 0.495 192 c N -0.563 118.079 118.600 0.069 0.000 2.735 192 c HA 0.266 4.725 4.570 -0.184 0.000 0.444 192 c C 0.799 174.915 174.090 0.045 0.000 1.331 192 c CA -0.023 56.337 56.329 0.051 0.000 2.225 192 c CB 0.718 43.281 42.510 0.087 0.000 2.917 192 c HN 0.416 nan 8.230 nan 0.000 0.567 193 K N 1.550 121.988 120.400 0.063 0.000 2.587 193 K HA 0.146 4.356 4.320 -0.184 0.000 0.256 193 K C -1.404 175.229 176.600 0.055 0.000 0.974 193 K CA -0.120 56.197 56.287 0.051 0.000 0.855 193 K CB 0.939 33.471 32.500 0.053 0.000 1.292 193 K HN 0.287 nan 8.250 nan 0.000 0.444 194 E N 1.715 121.932 120.200 0.029 0.000 2.558 194 E HA -0.018 4.221 4.350 -0.184 0.000 0.255 194 E C -0.510 176.104 176.600 0.023 0.000 0.968 194 E CA 0.322 56.730 56.400 0.013 0.000 0.939 194 E CB 0.655 30.356 29.700 0.001 0.000 0.921 194 E HN 0.472 nan 8.360 nan 0.000 0.477 195 A N 3.475 126.295 122.820 -0.001 0.000 2.654 195 A HA 0.188 4.397 4.320 -0.184 0.000 0.345 195 A C 1.334 178.903 177.584 -0.025 0.000 1.368 195 A CA -0.178 51.860 52.037 0.001 0.000 0.895 195 A CB 0.174 19.132 19.000 -0.071 0.000 1.143 195 A HN 0.738 nan 8.150 nan 0.000 0.490 196 S N 2.096 117.797 115.700 0.003 0.000 2.565 196 S HA -0.392 3.967 4.470 -0.184 0.000 0.310 196 S C 1.141 175.734 174.600 -0.012 0.000 1.244 196 S CA 2.469 60.669 58.200 0.001 0.000 1.170 196 S CB -0.772 62.438 63.200 0.018 0.000 1.179 196 S HN 0.770 nan 8.310 nan 0.000 0.441 197 E N 1.096 121.294 120.200 -0.002 0.000 2.435 197 E HA 0.199 4.439 4.350 -0.184 0.000 0.195 197 E C 1.364 177.903 176.600 -0.101 0.000 1.029 197 E CA 0.686 57.077 56.400 -0.014 0.000 0.865 197 E CB -0.178 29.564 29.700 0.069 0.000 0.833 197 E HN 0.625 nan 8.360 nan 0.000 0.510 198 L N 1.004 122.134 121.223 -0.155 0.000 2.857 198 L HA 0.183 4.412 4.340 -0.184 0.000 0.249 198 L C 0.035 176.812 176.870 -0.155 0.000 1.172 198 L CA -0.087 54.619 54.840 -0.224 0.000 0.980 198 L CB 0.329 42.157 42.059 -0.385 0.000 1.299 198 L HN -0.096 nan 8.230 nan 0.000 0.535 199 E N 2.356 122.493 120.200 -0.105 0.000 2.081 199 E HA 0.440 4.680 4.350 -0.184 0.000 0.276 199 E C -0.346 176.212 176.600 -0.070 0.000 0.950 199 E CA -0.059 56.291 56.400 -0.083 0.000 0.776 199 E CB 2.338 32.002 29.700 -0.060 0.000 1.094 199 E HN 0.017 nan 8.360 nan 0.000 0.402 200 V N -0.105 119.763 119.914 -0.078 0.000 3.158 200 V HA 0.788 4.797 4.120 -0.184 0.000 0.311 200 V C -0.432 175.623 176.094 -0.065 0.000 1.181 200 V CA -0.998 61.261 62.300 -0.067 0.000 1.054 200 V CB 2.729 34.498 31.823 -0.090 0.000 1.085 200 V HN 0.540 nan 8.190 nan 0.000 0.446 201 K N 0.425 120.802 120.400 -0.038 0.000 2.587 201 K HA 0.510 4.720 4.320 -0.184 0.000 0.276 201 K C -2.408 174.229 176.600 0.062 0.000 0.956 201 K CA -0.382 55.899 56.287 -0.009 0.000 0.857 201 K CB 2.603 35.101 32.500 -0.003 0.000 1.431 201 K HN 1.026 nan 8.250 nan 0.000 0.420 202 D N 0.365 120.826 120.400 0.102 0.000 2.581 202 D HA 0.782 5.312 4.640 -0.184 0.000 0.232 202 D C -1.166 175.279 176.300 0.242 0.000 1.143 202 D CA 0.047 54.180 54.000 0.221 0.000 0.881 202 D CB 2.336 43.246 40.800 0.183 0.000 1.500 202 D HN 0.769 nan 8.370 nan 0.000 0.458 203 G N -0.062 108.927 108.800 0.316 0.000 2.466 203 G HA2 0.566 4.416 3.960 -0.184 0.000 0.291 203 G HA3 0.566 4.416 3.960 -0.184 0.000 0.291 203 G C -1.794 173.297 174.900 0.319 0.000 1.460 203 G CA -0.683 44.565 45.100 0.248 0.000 0.791 203 G HN 0.533 nan 8.290 nan 0.000 0.505 204 F N -1.592 118.493 119.950 0.226 0.000 2.693 204 F HA 0.859 5.278 4.527 -0.180 0.000 0.309 204 F C -1.118 174.783 175.800 0.169 0.000 1.129 204 F CA -1.524 56.575 58.000 0.164 0.000 0.948 204 F CB 1.876 40.956 39.000 0.133 0.000 1.315 204 F HN 0.399 nan 8.300 nan 0.000 0.447 205 K N 2.071 122.680 120.400 0.349 0.000 2.572 205 K HA 0.239 4.449 4.320 -0.184 0.000 0.244 205 K C -2.069 174.749 176.600 0.363 0.000 0.965 205 K CA -0.713 55.722 56.287 0.247 0.000 0.943 205 K CB 1.665 34.241 32.500 0.128 0.000 1.154 205 K HN 0.698 nan 8.250 nan 0.000 0.447 206 Y N 5.176 125.649 120.300 0.289 0.000 2.595 206 Y HA 0.343 4.781 4.550 -0.186 0.000 0.347 206 Y C -0.792 175.180 175.900 0.120 0.000 1.025 206 Y CA -0.902 57.322 58.100 0.207 0.000 1.295 206 Y CB 0.104 38.708 38.460 0.240 0.000 1.147 206 Y HN 0.421 nan 8.280 nan 0.000 0.515 207 I N 5.275 125.753 120.570 -0.153 0.000 2.498 207 I HA 0.197 4.256 4.170 -0.184 0.000 0.290 207 I C -0.430 175.537 176.117 -0.250 0.000 1.032 207 I CA -0.876 60.312 61.300 -0.185 0.000 1.073 207 I CB 1.775 39.743 38.000 -0.053 0.000 1.251 207 I HN 0.438 nan 8.210 nan 0.000 0.426 208 D N 4.989 125.236 120.400 -0.255 0.000 2.772 208 D HA -0.189 4.340 4.640 -0.184 0.000 0.233 208 D C 1.086 177.245 176.300 -0.235 0.000 1.143 208 D CA 1.696 55.580 54.000 -0.193 0.000 0.700 208 D CB -0.976 39.762 40.800 -0.103 0.000 1.076 208 D HN 1.168 nan 8.370 nan 0.000 0.430 209 G N -1.519 106.992 108.800 -0.481 0.000 2.162 209 G HA2 -0.295 3.554 3.960 -0.184 0.000 0.260 209 G HA3 -0.295 3.554 3.960 -0.184 0.000 0.260 209 G C 0.309 175.158 174.900 -0.084 0.000 0.976 209 G CA 0.580 45.484 45.100 -0.326 0.000 0.655 209 G HN 0.606 nan 8.290 nan 0.000 0.533 210 S N -0.826 114.785 115.700 -0.147 0.000 2.503 210 S HA 0.709 5.069 4.470 -0.184 0.000 0.301 210 S C -0.024 174.685 174.600 0.182 0.000 1.087 210 S CA -0.603 57.630 58.200 0.054 0.000 1.042 210 S CB 2.772 65.979 63.200 0.012 0.000 1.043 210 S HN 0.671 nan 8.310 nan 0.000 0.489 211 V N 2.994 123.043 119.914 0.226 0.000 2.398 211 V HA 0.661 4.670 4.120 -0.184 0.000 0.286 211 V C 0.042 176.229 176.094 0.156 0.000 1.026 211 V CA -0.607 61.839 62.300 0.243 0.000 0.868 211 V CB 1.449 33.361 31.823 0.149 0.000 0.982 211 V HN 0.959 nan 8.190 nan 0.000 0.443 212 S N 3.878 119.689 115.700 0.184 0.000 2.502 212 S HA 0.735 5.095 4.470 -0.184 0.000 0.304 212 S C -0.801 173.905 174.600 0.175 0.000 1.097 212 S CA -0.757 57.521 58.200 0.130 0.000 1.045 212 S CB 1.905 65.165 63.200 0.100 0.000 1.019 212 S HN 0.721 nan 8.310 nan 0.000 0.481 213 E N 0.980 121.251 120.200 0.119 0.000 2.299 213 E HA 0.801 5.041 4.350 -0.184 0.000 0.260 213 E C -0.124 176.502 176.600 0.042 0.000 0.944 213 E CA -1.104 55.377 56.400 0.136 0.000 0.815 213 E CB 1.898 31.660 29.700 0.104 0.000 1.252 213 E HN 1.216 nan 8.360 nan 0.000 0.418 214 G N -0.290 108.535 108.800 0.042 0.000 2.484 214 G HA2 0.247 4.096 3.960 -0.184 0.000 0.685 214 G HA3 0.247 4.096 3.960 -0.184 0.000 0.685 214 G C -1.061 173.882 174.900 0.072 0.000 1.294 214 G CA -0.594 44.463 45.100 -0.072 0.000 0.879 214 G HN 0.606 nan 8.290 nan 0.000 0.646 215 A N 0.053 122.928 122.820 0.092 0.000 2.401 215 A HA 0.913 5.122 4.320 -0.184 0.000 0.259 215 A C 0.742 178.366 177.584 0.067 0.000 1.103 215 A CA 1.137 53.251 52.037 0.129 0.000 0.789 215 A CB 1.230 20.328 19.000 0.163 0.000 1.035 215 A HN 2.300 nan 8.150 nan 0.000 0.491 216 T N 0.418 115.010 114.554 0.063 0.000 2.802 216 T HA 0.262 4.502 4.350 -0.184 0.000 0.311 216 T C -1.590 173.135 174.700 0.043 0.000 1.405 216 T CA -0.654 61.472 62.100 0.043 0.000 1.016 216 T CB 1.330 70.220 68.868 0.037 0.000 1.352 216 T HN 0.744 nan 8.240 nan 0.000 0.498 217 D N 1.567 121.987 120.400 0.033 0.000 2.371 217 D HA 0.126 4.655 4.640 -0.184 0.000 0.256 217 D C -0.440 175.881 176.300 0.035 0.000 1.193 217 D CA 0.291 54.312 54.000 0.035 0.000 0.881 217 D CB 0.674 41.489 40.800 0.025 0.000 1.143 217 D HN 0.453 nan 8.370 nan 0.000 0.473 218 D N 2.631 123.063 120.400 0.054 0.000 2.650 218 D HA -0.010 4.520 4.640 -0.184 0.000 0.265 218 D C 1.434 177.742 176.300 0.014 0.000 1.339 218 D CA 0.082 54.098 54.000 0.027 0.000 0.816 218 D CB 0.758 41.569 40.800 0.018 0.000 1.091 218 D HN 0.507 nan 8.370 nan 0.000 0.483 219 T N -2.729 111.846 114.554 0.034 0.000 3.007 219 T HA -0.045 4.195 4.350 -0.184 0.000 0.270 219 T C 1.413 176.106 174.700 -0.013 0.000 1.107 219 T CA 0.646 62.760 62.100 0.024 0.000 1.118 219 T CB 0.134 69.019 68.868 0.030 0.000 0.889 219 T HN -0.171 nan 8.240 nan 0.000 0.506 220 S N 0.242 115.930 115.700 -0.020 0.000 2.741 220 S HA 0.387 4.747 4.470 -0.184 0.000 0.247 220 S C 0.943 175.520 174.600 -0.039 0.000 1.050 220 S CA -0.552 57.632 58.200 -0.026 0.000 1.025 220 S CB 0.423 63.616 63.200 -0.013 0.000 0.897 220 S HN 0.257 nan 8.310 nan 0.000 0.508 221 L N 2.475 123.660 121.223 -0.064 0.000 2.027 221 L HA 0.318 4.547 4.340 -0.184 0.000 0.206 221 L C 0.493 177.323 176.870 -0.066 0.000 1.074 221 L CA 1.699 56.496 54.840 -0.071 0.000 0.745 221 L CB -0.101 41.889 42.059 -0.115 0.000 0.898 221 L HN 0.500 nan 8.230 nan 0.000 0.433 222 I N -4.111 116.409 120.570 -0.084 0.000 2.934 222 I HA 0.377 4.436 4.170 -0.184 0.000 0.306 222 I C -1.022 175.062 176.117 -0.055 0.000 1.110 222 I CA -0.992 60.269 61.300 -0.065 0.000 1.019 222 I CB 1.704 39.658 38.000 -0.077 0.000 1.227 222 I HN -0.187 nan 8.210 nan 0.000 0.434 223 D N 3.169 123.547 120.400 -0.036 0.000 2.365 223 D HA 0.248 4.777 4.640 -0.184 0.000 0.237 223 D C 0.518 176.800 176.300 -0.030 0.000 1.190 223 D CA 0.037 54.020 54.000 -0.027 0.000 0.867 223 D CB 1.642 42.432 40.800 -0.017 0.000 1.050 223 D HN 0.616 nan 8.370 nan 0.000 0.491 224 S N 1.832 117.512 115.700 -0.032 0.000 2.428 224 S HA -0.147 4.212 4.470 -0.184 0.000 0.230 224 S C 2.057 176.647 174.600 -0.018 0.000 1.014 224 S CA 1.329 59.509 58.200 -0.032 0.000 0.957 224 S CB -0.112 63.068 63.200 -0.033 0.000 0.784 224 S HN 0.800 nan 8.310 nan 0.000 0.499 225 T N 0.625 115.173 114.554 -0.009 0.000 2.897 225 T HA -0.066 4.173 4.350 -0.184 0.000 0.271 225 T C 1.435 176.132 174.700 -0.004 0.000 1.084 225 T CA 1.146 63.244 62.100 -0.002 0.000 1.123 225 T CB -0.329 68.539 68.868 0.000 0.000 0.865 225 T HN 0.323 nan 8.240 nan 0.000 0.496 226 K N 0.107 120.502 120.400 -0.008 0.000 2.305 226 K HA 0.280 4.490 4.320 -0.184 0.000 0.199 226 K C 0.648 177.243 176.600 -0.008 0.000 1.047 226 K CA -0.107 56.176 56.287 -0.007 0.000 0.976 226 K CB -0.176 32.321 32.500 -0.007 0.000 0.765 226 K HN 0.411 nan 8.250 nan 0.000 0.474 227 L N 2.206 123.421 121.223 -0.014 0.000 2.529 227 L HA -0.064 4.165 4.340 -0.184 0.000 0.287 227 L C 0.226 177.088 176.870 -0.014 0.000 1.241 227 L CA 0.539 55.368 54.840 -0.017 0.000 0.857 227 L CB 0.168 42.208 42.059 -0.030 0.000 1.113 227 L HN -0.037 nan 8.230 nan 0.000 0.504 228 K N 2.358 122.750 120.400 -0.013 0.000 2.397 228 K HA 0.535 4.744 4.320 -0.184 0.000 0.253 228 K C -0.676 175.914 176.600 -0.017 0.000 0.932 228 K CA -0.637 55.643 56.287 -0.012 0.000 0.795 228 K CB 2.023 34.519 32.500 -0.007 0.000 1.159 228 K HN 0.582 nan 8.250 nan 0.000 0.424 229 A N 2.173 124.980 122.820 -0.021 0.000 2.454 229 A HA 0.237 4.446 4.320 -0.184 0.000 0.260 229 A C 0.075 177.648 177.584 -0.019 0.000 1.106 229 A CA -0.297 51.724 52.037 -0.026 0.000 0.780 229 A CB -0.275 18.710 19.000 -0.025 0.000 1.044 229 A HN 0.743 nan 8.150 nan 0.000 0.498 230 c N 2.520 121.112 118.600 -0.013 0.000 2.463 230 c HA 0.507 4.967 4.570 -0.184 0.000 0.380 230 c C 0.870 174.963 174.090 0.004 0.000 1.264 230 c CA -0.526 55.805 56.329 0.003 0.000 2.161 230 c CB 0.275 42.797 42.510 0.020 0.000 2.515 230 c HN 0.834 nan 8.230 nan 0.000 0.565 231 V N 2.217 122.136 119.914 0.010 0.000 2.498 231 V HA 0.770 4.779 4.120 -0.184 0.000 0.279 231 V C 0.529 176.642 176.094 0.032 0.000 1.048 231 V CA -0.024 62.284 62.300 0.013 0.000 0.967 231 V CB 0.602 32.428 31.823 0.005 0.000 0.988 231 V HN 1.030 nan 8.190 nan 0.000 0.473 232 G N 3.939 112.762 108.800 0.039 0.000 2.476 232 G HA2 0.630 4.479 3.960 -0.184 0.000 0.269 232 G HA3 0.630 4.479 3.960 -0.184 0.000 0.269 232 G C -0.085 174.845 174.900 0.049 0.000 1.195 232 G CA 0.220 45.355 45.100 0.059 0.000 0.843 232 G HN 1.543 nan 8.290 nan 0.000 0.545 233 S N -0.470 115.264 115.700 0.056 0.000 2.880 233 S HA 0.803 5.163 4.470 -0.184 0.000 0.308 233 S C -1.293 173.333 174.600 0.043 0.000 1.195 233 S CA -0.799 57.426 58.200 0.042 0.000 0.866 233 S CB 1.761 64.983 63.200 0.037 0.000 1.254 233 S HN 1.143 nan 8.310 nan 0.000 0.571 234 L N 0.153 121.396 121.223 0.032 0.000 2.622 234 L HA 0.771 5.001 4.340 -0.184 0.000 0.258 234 L C -0.791 176.091 176.870 0.020 0.000 0.996 234 L CA -0.393 54.464 54.840 0.027 0.000 0.858 234 L CB 1.426 43.499 42.059 0.024 0.000 1.449 234 L HN 1.094 nan 8.230 nan 0.000 0.411 235 V N 0.000 119.924 119.914 0.016 0.000 2.409 235 V HA 0.000 4.009 4.120 -0.184 0.000 0.244 235 V CA 0.000 62.306 62.300 0.011 0.000 1.235 235 V CB 0.000 31.828 31.823 0.009 0.000 1.184 235 V HN 0.000 nan 8.190 nan 0.000 0.556