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 2h8c_1_B DATA FIRST_RESID 2 DATA SEQUENCE NTYSITLPWP PSNNRYYRHN RGRTHVSAEG QAYRDNVARI IKNAMLDIGL DATA SEQUENCE AMPVKIRIEC HMPDRRRRNL DNLQKAAFDA LTKAGFWLDD AQVVDYRVVK DATA SEQUENCE MPVTKGGRLE LTITEM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.170 175.510 -0.566 0.000 1.280 2 N CA 0.000 52.903 53.050 -0.244 0.000 0.885 2 N CB 0.000 38.316 38.487 -0.285 0.000 1.341 3 T N -0.516 113.572 114.554 -0.777 0.000 2.930 3 T HA 0.832 5.178 4.350 -0.007 0.000 0.290 3 T C -1.885 172.273 174.700 -0.904 0.000 1.052 3 T CA 0.002 61.665 62.100 -0.729 0.000 1.017 3 T CB 0.817 69.559 68.868 -0.211 0.000 1.137 3 T HN 0.592 nan 8.240 nan 0.000 0.511 4 Y N -0.211 120.158 120.300 0.115 0.000 2.362 4 Y HA 0.547 5.093 4.550 -0.008 0.000 0.326 4 Y C -0.096 175.873 175.900 0.116 0.000 1.083 4 Y CA -0.928 57.253 58.100 0.135 0.000 1.073 4 Y CB 1.734 40.353 38.460 0.265 0.000 1.211 4 Y HN 0.408 nan 8.280 nan 0.000 0.433 5 S N 4.310 120.115 115.700 0.175 0.000 2.473 5 S HA 0.818 5.283 4.470 -0.007 0.000 0.307 5 S C -0.786 173.849 174.600 0.058 0.000 1.094 5 S CA -0.634 57.635 58.200 0.114 0.000 1.070 5 S CB 0.557 63.801 63.200 0.074 0.000 1.019 5 S HN 0.531 nan 8.310 nan 0.000 0.480 6 I N 2.286 122.888 120.570 0.053 0.000 2.540 6 I HA 0.214 4.380 4.170 -0.007 0.000 0.280 6 I C 0.022 176.162 176.117 0.038 0.000 1.083 6 I CA -0.640 60.660 61.300 -0.001 0.000 1.080 6 I CB 1.684 39.633 38.000 -0.085 0.000 1.205 6 I HN 0.356 nan 8.210 nan 0.000 0.459 7 T N 6.755 121.332 114.554 0.037 0.000 2.933 7 T HA 0.341 4.687 4.350 -0.007 0.000 0.306 7 T C -0.045 174.681 174.700 0.043 0.000 1.045 7 T CA 0.556 62.689 62.100 0.054 0.000 1.143 7 T CB 0.242 69.131 68.868 0.035 0.000 1.003 7 T HN 0.309 nan 8.240 nan 0.000 0.540 8 L N 4.822 126.098 121.223 0.087 0.000 2.376 8 L HA 0.557 4.892 4.340 -0.007 0.000 0.258 8 L C -2.355 174.612 176.870 0.161 0.000 1.013 8 L CA -2.578 52.313 54.840 0.085 0.000 0.822 8 L CB 2.426 44.537 42.059 0.088 0.000 1.388 8 L HN 0.401 nan 8.230 nan 0.000 0.413 9 P HA 0.055 nan 4.420 nan 0.000 0.281 9 P C -1.268 176.285 177.300 0.421 0.000 1.281 9 P CA -0.597 62.663 63.100 0.268 0.000 0.811 9 P CB 0.736 32.555 31.700 0.197 0.000 1.154 10 W N 2.666 124.083 121.300 0.194 0.000 2.304 10 W HA 0.154 4.809 4.660 -0.009 0.000 0.313 10 W C -2.130 174.438 176.519 0.081 0.000 1.323 10 W CA -1.440 55.979 57.345 0.122 0.000 1.223 10 W CB 0.417 29.919 29.460 0.070 0.000 1.237 10 W HN 0.307 nan 8.180 nan 0.000 0.535 11 P HA 0.168 nan 4.420 nan 0.000 0.274 11 P C -2.522 174.515 177.300 -0.439 0.000 1.231 11 P CA -1.305 61.233 63.100 -0.936 0.000 0.790 11 P CB 0.095 31.082 31.700 -1.189 0.000 0.951 12 P HA -0.060 nan 4.420 nan 0.000 0.261 12 P C 0.374 177.626 177.300 -0.080 0.000 1.173 12 P CA 0.456 63.545 63.100 -0.019 0.000 0.760 12 P CB -0.075 31.673 31.700 0.080 0.000 0.783 13 S N 3.170 118.872 115.700 0.003 0.000 2.931 13 S HA -0.170 4.296 4.470 -0.007 0.000 0.342 13 S C 1.443 176.047 174.600 0.008 0.000 1.220 13 S CA -0.089 58.115 58.200 0.007 0.000 1.045 13 S CB -0.188 63.051 63.200 0.066 0.000 0.758 13 S HN 0.579 nan 8.310 nan 0.000 0.508 14 N N 3.893 122.569 118.700 -0.041 0.000 2.405 14 N HA -0.283 4.453 4.740 -0.007 0.000 0.189 14 N C 1.479 177.097 175.510 0.180 0.000 1.021 14 N CA 1.544 54.621 53.050 0.045 0.000 0.891 14 N CB -0.664 37.824 38.487 0.002 0.000 0.955 14 N HN 0.894 nan 8.380 nan 0.000 0.443 15 N N 0.774 119.539 118.700 0.109 0.000 2.039 15 N HA -0.125 4.611 4.740 -0.007 0.000 0.193 15 N C 1.386 176.977 175.510 0.135 0.000 1.044 15 N CA 0.999 54.117 53.050 0.113 0.000 0.847 15 N CB 0.003 38.533 38.487 0.072 0.000 1.030 15 N HN 0.324 nan 8.380 nan 0.000 0.422 16 R N -0.986 119.580 120.500 0.110 0.000 2.236 16 R HA -0.089 4.246 4.340 -0.007 0.000 0.208 16 R C 1.610 177.954 176.300 0.073 0.000 1.036 16 R CA 0.480 56.630 56.100 0.085 0.000 1.001 16 R CB -0.185 30.153 30.300 0.064 0.000 0.896 16 R HN 0.433 nan 8.270 nan 0.000 0.464 17 Y N -0.102 120.153 120.300 -0.076 0.000 2.475 17 Y HA -0.009 4.537 4.550 -0.006 0.000 0.289 17 Y C -0.242 175.362 175.900 -0.494 0.000 1.121 17 Y CA 0.437 58.358 58.100 -0.299 0.000 1.257 17 Y CB 0.435 38.649 38.460 -0.410 0.000 1.026 17 Y HN -0.166 nan 8.280 nan 0.000 0.555 18 Y N -1.095 119.281 120.300 0.127 0.000 2.698 18 Y HA 0.847 5.394 4.550 -0.006 0.000 0.332 18 Y C 0.418 176.342 175.900 0.041 0.000 1.119 18 Y CA -0.868 57.271 58.100 0.065 0.000 1.109 18 Y CB 0.392 38.904 38.460 0.087 0.000 1.308 18 Y HN -0.184 nan 8.280 nan 0.000 0.499 19 R N -1.707 118.912 120.500 0.198 0.000 3.217 19 R HA 0.731 5.067 4.340 -0.007 0.000 0.261 19 R C -0.394 175.818 176.300 -0.146 0.000 1.028 19 R CA 0.248 56.386 56.100 0.063 0.000 0.895 19 R CB -0.474 29.887 30.300 0.101 0.000 1.487 19 R HN 1.390 nan 8.270 nan 0.000 0.419 20 H N -2.670 116.283 119.070 -0.194 0.000 2.627 20 H HA 0.537 5.088 4.556 -0.007 0.000 0.211 20 H C 1.327 176.611 175.328 -0.074 0.000 0.873 20 H CA 2.144 58.154 56.048 -0.063 0.000 0.969 20 H CB -0.723 29.046 29.762 0.012 0.000 1.328 20 H HN 1.328 nan 8.280 nan 0.000 0.423 21 N N 0.807 119.458 118.700 -0.082 0.000 2.383 21 N HA 0.516 5.252 4.740 -0.007 0.000 0.288 21 N C 1.392 176.873 175.510 -0.047 0.000 1.320 21 N CA 0.564 53.595 53.050 -0.032 0.000 0.941 21 N CB -0.706 37.795 38.487 0.024 0.000 1.078 21 N HN 1.276 nan 8.380 nan 0.000 0.509 22 R N -0.502 119.989 120.500 -0.015 0.000 2.586 22 R HA 0.468 4.804 4.340 -0.007 0.000 0.346 22 R C 1.885 178.172 176.300 -0.022 0.000 1.044 22 R CA 0.990 57.083 56.100 -0.012 0.000 1.004 22 R CB -1.648 28.654 30.300 0.004 0.000 0.968 22 R HN 2.389 nan 8.270 nan 0.000 0.438 23 G N 0.076 108.857 108.800 -0.032 0.000 3.246 23 G HA2 -0.227 3.728 3.960 -0.007 0.000 0.227 23 G HA3 -0.227 3.728 3.960 -0.007 0.000 0.227 23 G C 1.140 176.006 174.900 -0.055 0.000 1.291 23 G CA 1.450 46.529 45.100 -0.036 0.000 0.900 23 G HN 1.980 nan 8.290 nan 0.000 0.538 24 R N 0.728 121.194 120.500 -0.056 0.000 2.523 24 R HA 0.481 4.817 4.340 -0.007 0.000 0.281 24 R C 0.449 176.654 176.300 -0.159 0.000 0.969 24 R CA 1.432 57.489 56.100 -0.072 0.000 1.093 24 R CB -0.412 29.871 30.300 -0.029 0.000 0.917 24 R HN 0.788 nan 8.270 nan 0.000 0.408 25 T N 4.080 118.568 114.554 -0.111 0.000 2.770 25 T HA 0.400 4.746 4.350 -0.007 0.000 0.297 25 T C -0.537 174.161 174.700 -0.004 0.000 0.997 25 T CA -0.217 61.811 62.100 -0.120 0.000 0.949 25 T CB -0.398 68.403 68.868 -0.112 0.000 0.941 25 T HN 0.786 nan 8.240 nan 0.000 0.457 26 H N 1.221 120.352 119.070 0.101 0.000 2.667 26 H HA 0.600 5.152 4.556 -0.006 0.000 0.353 26 H C 0.092 175.515 175.328 0.159 0.000 1.072 26 H CA -1.322 54.797 56.048 0.119 0.000 1.214 26 H CB 0.917 30.716 29.762 0.061 0.000 1.600 26 H HN 0.396 nan 8.280 nan 0.000 0.527 27 V N 1.728 121.848 119.914 0.344 0.000 2.975 27 V HA -0.010 4.106 4.120 -0.007 0.000 0.300 27 V C 0.923 177.051 176.094 0.056 0.000 1.186 27 V CA 0.410 62.748 62.300 0.063 0.000 1.311 27 V CB 0.321 32.043 31.823 -0.169 0.000 0.917 27 V HN 0.935 nan 8.190 nan 0.000 0.512 28 S N 3.593 119.253 115.700 -0.067 0.000 2.713 28 S HA 0.721 5.187 4.470 -0.007 0.000 0.277 28 S C 1.473 176.014 174.600 -0.099 0.000 1.168 28 S CA -0.114 58.074 58.200 -0.020 0.000 0.994 28 S CB 1.298 64.497 63.200 -0.002 0.000 1.054 28 S HN 1.948 nan 8.310 nan 0.000 0.555 29 A N 1.103 123.887 122.820 -0.060 0.000 1.894 29 A HA -0.202 4.114 4.320 -0.007 0.000 0.220 29 A C 2.104 179.636 177.584 -0.086 0.000 1.237 29 A CA 2.278 54.277 52.037 -0.063 0.000 0.660 29 A CB -1.561 17.420 19.000 -0.032 0.000 0.835 29 A HN 0.861 nan 8.150 nan 0.000 0.461 30 E N -0.486 119.663 120.200 -0.086 0.000 2.204 30 E HA -0.044 4.302 4.350 -0.007 0.000 0.194 30 E C 2.119 178.604 176.600 -0.192 0.000 0.989 30 E CA 0.919 57.272 56.400 -0.078 0.000 0.824 30 E CB -0.947 28.734 29.700 -0.032 0.000 0.756 30 E HN 0.582 nan 8.360 nan 0.000 0.477 31 G N 0.926 109.473 108.800 -0.422 0.000 2.575 31 G HA2 -0.353 3.603 3.960 -0.007 0.000 0.215 31 G HA3 -0.353 3.603 3.960 -0.007 0.000 0.215 31 G C 1.522 176.089 174.900 -0.555 0.000 1.262 31 G CA 1.049 45.551 45.100 -0.995 0.000 0.807 31 G HN 0.241 nan 8.290 nan 0.000 0.567 32 Q N 0.670 120.270 119.800 -0.333 0.000 2.028 32 Q HA -0.282 4.053 4.340 -0.007 0.000 0.215 32 Q C 2.761 178.709 176.000 -0.086 0.000 1.041 32 Q CA 3.068 58.778 55.803 -0.155 0.000 0.897 32 Q CB -1.178 27.492 28.738 -0.113 0.000 1.017 32 Q HN 0.475 nan 8.270 nan 0.000 0.418 33 A N -0.789 121.991 122.820 -0.067 0.000 1.909 33 A HA -0.311 4.005 4.320 -0.007 0.000 0.221 33 A C 2.020 179.617 177.584 0.023 0.000 1.223 33 A CA 2.208 54.235 52.037 -0.017 0.000 0.658 33 A CB -1.511 17.490 19.000 0.002 0.000 0.831 33 A HN 0.669 nan 8.150 nan 0.000 0.462 34 Y N -0.086 120.172 120.300 -0.070 0.000 2.006 34 Y HA -0.297 4.250 4.550 -0.006 0.000 0.266 34 Y C 2.473 178.371 175.900 -0.002 0.000 1.133 34 Y CA 2.510 60.609 58.100 -0.002 0.000 1.098 34 Y CB -0.789 37.727 38.460 0.092 0.000 0.969 34 Y HN 0.337 nan 8.280 nan 0.000 0.482 35 R N 0.305 120.847 120.500 0.070 0.000 2.301 35 R HA -0.327 4.009 4.340 -0.007 0.000 0.250 35 R C 1.708 177.940 176.300 -0.114 0.000 1.102 35 R CA 2.585 58.676 56.100 -0.015 0.000 0.933 35 R CB -0.821 29.488 30.300 0.014 0.000 0.955 35 R HN 0.541 nan 8.270 nan 0.000 0.439 36 D N -0.132 120.212 120.400 -0.094 0.000 2.106 36 D HA -0.156 4.480 4.640 -0.007 0.000 0.194 36 D C 1.373 177.593 176.300 -0.134 0.000 0.988 36 D CA 1.481 55.424 54.000 -0.094 0.000 0.845 36 D CB -0.894 39.866 40.800 -0.066 0.000 0.990 36 D HN 0.300 nan 8.370 nan 0.000 0.448 37 N N 0.580 119.193 118.700 -0.144 0.000 2.573 37 N HA -0.125 4.611 4.740 -0.007 0.000 0.196 37 N C 1.661 177.045 175.510 -0.209 0.000 1.064 37 N CA 0.480 53.439 53.050 -0.151 0.000 0.922 37 N CB -0.094 38.315 38.487 -0.131 0.000 0.947 37 N HN 0.198 nan 8.380 nan 0.000 0.450 38 V N 0.830 120.580 119.914 -0.273 0.000 2.502 38 V HA 0.093 4.209 4.120 -0.007 0.000 0.234 38 V C 2.427 178.407 176.094 -0.189 0.000 1.072 38 V CA 1.127 63.258 62.300 -0.282 0.000 1.094 38 V CB -1.136 30.459 31.823 -0.380 0.000 0.761 38 V HN 0.210 nan 8.190 nan 0.000 0.489 39 A N 0.348 123.073 122.820 -0.158 0.000 2.093 39 A HA -0.261 4.055 4.320 -0.007 0.000 0.222 39 A C 2.289 179.805 177.584 -0.114 0.000 1.162 39 A CA 2.023 53.984 52.037 -0.127 0.000 0.655 39 A CB -0.555 18.390 19.000 -0.092 0.000 0.805 39 A HN 0.573 nan 8.150 nan 0.000 0.461 40 R N -0.509 119.924 120.500 -0.111 0.000 2.057 40 R HA 0.007 4.342 4.340 -0.007 0.000 0.229 40 R C 2.008 178.249 176.300 -0.098 0.000 1.136 40 R CA 1.504 57.549 56.100 -0.092 0.000 0.952 40 R CB -0.545 29.706 30.300 -0.082 0.000 0.848 40 R HN 0.569 nan 8.270 nan 0.000 0.430 41 I N 0.982 121.484 120.570 -0.114 0.000 2.151 41 I HA -0.336 3.830 4.170 -0.007 0.000 0.243 41 I C 2.437 178.473 176.117 -0.134 0.000 1.080 41 I CA 1.231 62.463 61.300 -0.114 0.000 1.339 41 I CB -0.442 37.484 38.000 -0.122 0.000 1.039 41 I HN 0.153 nan 8.210 nan 0.000 0.409 42 I N 1.498 121.968 120.570 -0.168 0.000 2.099 42 I HA -0.338 3.827 4.170 -0.007 0.000 0.239 42 I C 3.012 179.034 176.117 -0.158 0.000 1.066 42 I CA 2.391 63.564 61.300 -0.211 0.000 1.324 42 I CB -1.147 36.710 38.000 -0.239 0.000 1.037 42 I HN 0.261 nan 8.210 nan 0.000 0.401 43 K N 0.092 120.422 120.400 -0.118 0.000 2.365 43 K HA -0.129 4.186 4.320 -0.007 0.000 0.199 43 K C 1.730 178.288 176.600 -0.070 0.000 1.045 43 K CA 1.328 57.565 56.287 -0.084 0.000 0.962 43 K CB -0.886 31.573 32.500 -0.067 0.000 0.759 43 K HN 0.375 nan 8.250 nan 0.000 0.469 44 N N 0.662 119.316 118.700 -0.076 0.000 2.081 44 N HA 0.022 4.758 4.740 -0.007 0.000 0.191 44 N C 2.173 177.646 175.510 -0.062 0.000 1.053 44 N CA 1.903 54.917 53.050 -0.062 0.000 0.846 44 N CB -0.625 37.826 38.487 -0.060 0.000 1.032 44 N HN 0.389 nan 8.380 nan 0.000 0.431 45 A N 0.420 123.194 122.820 -0.077 0.000 2.009 45 A HA -0.186 4.130 4.320 -0.007 0.000 0.222 45 A C 1.129 178.666 177.584 -0.077 0.000 1.175 45 A CA 1.857 53.846 52.037 -0.080 0.000 0.651 45 A CB -0.549 18.383 19.000 -0.113 0.000 0.815 45 A HN 0.568 nan 8.150 nan 0.000 0.459 46 M N -3.172 116.376 119.600 -0.087 0.000 2.790 46 M HA -0.162 4.314 4.480 -0.007 0.000 0.218 46 M C -1.036 175.224 176.300 -0.065 0.000 0.488 46 M CA 0.255 55.516 55.300 -0.065 0.000 0.710 46 M CB -1.163 31.414 32.600 -0.038 0.000 2.629 46 M HN 0.252 nan 8.290 nan 0.000 0.650 47 L N 0.757 121.907 121.223 -0.121 0.000 3.036 47 L HA 0.239 4.575 4.340 -0.007 0.000 0.237 47 L C 0.755 177.581 176.870 -0.074 0.000 1.319 47 L CA -0.062 54.708 54.840 -0.117 0.000 1.112 47 L CB 0.050 41.922 42.059 -0.313 0.000 1.480 47 L HN 0.200 nan 8.230 nan 0.000 0.506 48 D N 0.944 121.316 120.400 -0.048 0.000 2.688 48 D HA 0.022 4.658 4.640 -0.007 0.000 0.228 48 D C 1.041 177.349 176.300 0.013 0.000 1.116 48 D CA -0.017 53.967 54.000 -0.026 0.000 1.023 48 D CB 0.108 40.885 40.800 -0.038 0.000 1.100 48 D HN 0.601 nan 8.370 nan 0.000 0.487 49 I N -4.562 116.040 120.570 0.055 0.000 4.403 49 I HA 0.361 4.527 4.170 -0.007 0.000 0.331 49 I C 1.280 177.417 176.117 0.035 0.000 1.327 49 I CA -0.281 61.048 61.300 0.050 0.000 1.175 49 I CB 0.355 38.395 38.000 0.068 0.000 1.165 49 I HN 0.138 nan 8.210 nan 0.000 0.413 50 G N 3.418 112.241 108.800 0.038 0.000 2.283 50 G HA2 -0.304 3.652 3.960 -0.007 0.000 0.280 50 G HA3 -0.304 3.652 3.960 -0.007 0.000 0.280 50 G C 0.193 175.088 174.900 -0.009 0.000 1.029 50 G CA 0.475 45.588 45.100 0.022 0.000 0.840 50 G HN 0.539 nan 8.290 nan 0.000 0.505 51 L N -0.602 120.576 121.223 -0.076 0.000 2.747 51 L HA 0.198 4.534 4.340 -0.007 0.000 0.286 51 L C 1.355 178.179 176.870 -0.077 0.000 1.216 51 L CA 0.945 55.713 54.840 -0.120 0.000 0.930 51 L CB 0.342 42.225 42.059 -0.292 0.000 1.216 51 L HN 0.549 nan 8.230 nan 0.000 0.486 52 A N 6.442 129.231 122.820 -0.052 0.000 2.637 52 A HA 0.291 4.607 4.320 -0.007 0.000 0.293 52 A C 0.167 177.719 177.584 -0.052 0.000 1.216 52 A CA -0.482 51.528 52.037 -0.044 0.000 0.956 52 A CB 0.105 19.090 19.000 -0.024 0.000 1.174 52 A HN 0.753 nan 8.150 nan 0.000 0.525 53 M N 1.119 120.685 119.600 -0.058 0.000 2.318 53 M HA 0.418 4.894 4.480 -0.007 0.000 0.347 53 M C -2.550 173.708 176.300 -0.071 0.000 1.175 53 M CA -2.153 53.119 55.300 -0.047 0.000 1.075 53 M CB 1.318 33.907 32.600 -0.018 0.000 1.614 53 M HN -0.088 nan 8.290 nan 0.000 0.456 54 P HA -0.055 nan 4.420 nan 0.000 0.259 54 P C -1.250 176.017 177.300 -0.057 0.000 1.163 54 P CA 0.004 63.059 63.100 -0.076 0.000 0.760 54 P CB -0.056 31.616 31.700 -0.046 0.000 0.762 55 V N 1.141 121.004 119.914 -0.085 0.000 2.881 55 V HA 0.643 4.759 4.120 -0.007 0.000 0.316 55 V C -0.389 175.716 176.094 0.017 0.000 1.070 55 V CA -0.999 61.283 62.300 -0.031 0.000 0.976 55 V CB 2.230 34.022 31.823 -0.052 0.000 1.038 55 V HN 0.386 nan 8.190 nan 0.000 0.446 56 K N 3.630 124.076 120.400 0.078 0.000 2.376 56 K HA 0.709 5.024 4.320 -0.007 0.000 0.257 56 K C -1.246 175.454 176.600 0.167 0.000 0.939 56 K CA -0.757 55.598 56.287 0.115 0.000 0.809 56 K CB 1.586 34.142 32.500 0.093 0.000 1.121 56 K HN 0.872 nan 8.250 nan 0.000 0.425 57 I N 3.458 124.162 120.570 0.223 0.000 2.603 57 I HA 0.497 4.663 4.170 -0.007 0.000 0.300 57 I C -0.270 175.994 176.117 0.244 0.000 1.017 57 I CA -1.308 60.154 61.300 0.270 0.000 1.098 57 I CB 1.856 40.082 38.000 0.376 0.000 1.279 57 I HN 0.636 nan 8.210 nan 0.000 0.437 58 R N 5.663 126.291 120.500 0.213 0.000 2.494 58 R HA 0.709 5.045 4.340 -0.007 0.000 0.305 58 R C -1.682 174.739 176.300 0.202 0.000 0.959 58 R CA -0.592 55.618 56.100 0.182 0.000 0.864 58 R CB 1.644 32.020 30.300 0.126 0.000 1.159 58 R HN 0.678 nan 8.270 nan 0.000 0.446 59 I N 3.149 123.837 120.570 0.197 0.000 2.330 59 I HA 0.235 4.401 4.170 -0.007 0.000 0.286 59 I C -0.177 176.009 176.117 0.115 0.000 1.025 59 I CA -0.666 60.742 61.300 0.180 0.000 1.197 59 I CB 1.659 39.775 38.000 0.193 0.000 1.358 59 I HN 0.579 nan 8.210 nan 0.000 0.467 60 E N 5.488 125.753 120.200 0.109 0.000 2.052 60 E HA 0.232 4.578 4.350 -0.007 0.000 0.283 60 E C -0.915 175.700 176.600 0.026 0.000 1.071 60 E CA -0.486 55.929 56.400 0.024 0.000 0.851 60 E CB 1.058 30.775 29.700 0.029 0.000 1.066 60 E HN 0.580 nan 8.360 nan 0.000 0.396 61 C N 3.389 122.691 119.300 0.004 0.000 2.349 61 C HA 0.158 4.614 4.460 -0.007 0.000 0.348 61 C C 0.312 175.340 174.990 0.064 0.000 1.223 61 C CA -0.630 58.475 59.018 0.144 0.000 1.746 61 C CB -1.309 26.530 27.740 0.165 0.000 2.360 61 C HN 0.695 nan 8.230 nan 0.000 0.533 62 H N 3.746 122.993 119.070 0.295 0.000 2.702 62 H HA 0.228 4.781 4.556 -0.005 0.000 0.252 62 H C 0.282 175.570 175.328 -0.068 0.000 1.493 62 H CA -0.624 55.495 56.048 0.119 0.000 1.273 62 H CB 0.123 29.940 29.762 0.093 0.000 1.537 62 H HN 0.553 nan 8.280 nan 0.000 0.547 63 M N 3.267 122.843 119.600 -0.040 0.000 2.226 63 M HA -0.046 4.430 4.480 -0.007 0.000 0.352 63 M C -1.531 174.489 176.300 -0.467 0.000 1.226 63 M CA -1.675 53.425 55.300 -0.333 0.000 0.943 63 M CB -0.013 32.521 32.600 -0.109 0.000 1.805 63 M HN 0.380 nan 8.290 nan 0.000 0.465 64 P HA 0.012 nan 4.420 nan 0.000 0.249 64 P C -0.744 176.373 177.300 -0.304 0.000 1.229 64 P CA 0.855 63.619 63.100 -0.560 0.000 0.788 64 P CB 0.231 31.444 31.700 -0.812 0.000 1.072 65 D N -3.812 116.442 120.400 -0.243 0.000 3.010 65 D HA 0.334 4.970 4.640 -0.007 0.000 0.353 65 D C 0.530 176.779 176.300 -0.085 0.000 1.415 65 D CA -0.677 53.245 54.000 -0.130 0.000 0.864 65 D CB -0.266 40.470 40.800 -0.106 0.000 1.445 65 D HN -0.235 nan 8.370 nan 0.000 0.516 66 R N -0.524 119.946 120.500 -0.049 0.000 2.393 66 R HA 0.305 4.641 4.340 -0.007 0.000 0.244 66 R C 0.712 177.005 176.300 -0.011 0.000 0.920 66 R CA -0.174 55.910 56.100 -0.026 0.000 1.076 66 R CB -0.651 29.638 30.300 -0.019 0.000 1.119 66 R HN 0.328 nan 8.270 nan 0.000 0.524 67 R N 1.129 121.622 120.500 -0.010 0.000 2.489 67 R HA 0.276 4.612 4.340 -0.007 0.000 0.287 67 R C 0.530 176.845 176.300 0.025 0.000 1.053 67 R CA 0.323 56.429 56.100 0.009 0.000 1.036 67 R CB 0.416 30.725 30.300 0.016 0.000 0.966 67 R HN 0.560 nan 8.270 nan 0.000 0.432 68 R N 3.327 123.841 120.500 0.025 0.000 2.585 68 R HA 0.039 4.375 4.340 -0.007 0.000 0.275 68 R C 0.468 176.796 176.300 0.047 0.000 1.018 68 R CA 0.452 56.571 56.100 0.030 0.000 1.072 68 R CB -0.245 30.069 30.300 0.022 0.000 0.953 68 R HN 0.953 nan 8.270 nan 0.000 0.419 69 R N 0.792 121.325 120.500 0.056 0.000 2.664 69 R HA 0.284 4.620 4.340 -0.007 0.000 0.260 69 R C -1.634 174.697 176.300 0.052 0.000 1.062 69 R CA -1.083 55.056 56.100 0.065 0.000 0.902 69 R CB 0.943 31.311 30.300 0.113 0.000 1.258 69 R HN 0.566 nan 8.270 nan 0.000 0.465 70 N N 2.345 121.063 118.700 0.030 0.000 2.513 70 N HA 0.121 4.857 4.740 -0.007 0.000 0.268 70 N C 1.046 176.559 175.510 0.005 0.000 1.180 70 N CA -0.242 52.815 53.050 0.012 0.000 0.948 70 N CB 0.938 39.422 38.487 -0.004 0.000 1.083 70 N HN 0.581 nan 8.380 nan 0.000 0.455 71 L N 0.952 122.177 121.223 0.004 0.000 2.056 71 L HA -0.202 4.134 4.340 -0.007 0.000 0.207 71 L C 1.773 178.618 176.870 -0.043 0.000 1.078 71 L CA 1.127 55.964 54.840 -0.006 0.000 0.749 71 L CB -0.362 41.700 42.059 0.006 0.000 0.901 71 L HN 0.560 nan 8.230 nan 0.000 0.433 72 D N -0.709 119.667 120.400 -0.039 0.000 2.228 72 D HA -0.249 4.387 4.640 -0.007 0.000 0.203 72 D C 1.602 177.835 176.300 -0.111 0.000 0.988 72 D CA 1.291 55.253 54.000 -0.062 0.000 0.864 72 D CB -0.620 40.154 40.800 -0.043 0.000 0.928 72 D HN 0.232 nan 8.370 nan 0.000 0.469 73 N N -0.132 118.504 118.700 -0.106 0.000 2.331 73 N HA 0.022 4.757 4.740 -0.007 0.000 0.180 73 N C 1.948 177.318 175.510 -0.234 0.000 1.019 73 N CA 0.375 53.340 53.050 -0.143 0.000 0.881 73 N CB -0.062 38.361 38.487 -0.107 0.000 0.972 73 N HN 0.345 nan 8.380 nan 0.000 0.435 74 L N 0.608 121.689 121.223 -0.237 0.000 2.109 74 L HA -0.069 4.267 4.340 -0.007 0.000 0.207 74 L C 2.562 179.290 176.870 -0.237 0.000 1.086 74 L CA 0.782 55.431 54.840 -0.317 0.000 0.760 74 L CB -0.475 41.406 42.059 -0.298 0.000 0.910 74 L HN 0.162 nan 8.230 nan 0.000 0.437 75 Q N 1.170 120.847 119.800 -0.205 0.000 1.975 75 Q HA -0.274 4.062 4.340 -0.007 0.000 0.205 75 Q C 2.389 178.170 176.000 -0.364 0.000 0.990 75 Q CA 2.528 58.149 55.803 -0.304 0.000 0.845 75 Q CB -0.147 28.390 28.738 -0.334 0.000 0.913 75 Q HN 0.228 nan 8.270 nan 0.000 0.420 76 K N -0.033 120.191 120.400 -0.294 0.000 2.059 76 K HA -0.197 4.119 4.320 -0.007 0.000 0.212 76 K C 2.160 178.714 176.600 -0.077 0.000 1.050 76 K CA 1.610 57.791 56.287 -0.177 0.000 0.927 76 K CB -1.067 31.363 32.500 -0.117 0.000 0.714 76 K HN 0.525 nan 8.250 nan 0.000 0.447 77 A N -0.013 122.673 122.820 -0.223 0.000 1.898 77 A HA 0.172 4.487 4.320 -0.007 0.000 0.216 77 A C 2.504 180.067 177.584 -0.035 0.000 1.181 77 A CA 1.946 53.763 52.037 -0.366 0.000 0.620 77 A CB -1.089 17.418 19.000 -0.821 0.000 0.819 77 A HN 0.673 nan 8.150 nan 0.000 0.442 78 A N -0.617 122.220 122.820 0.029 0.000 1.845 78 A HA -0.024 4.292 4.320 -0.007 0.000 0.215 78 A C 1.878 179.682 177.584 0.366 0.000 1.195 78 A CA 1.665 53.828 52.037 0.209 0.000 0.616 78 A CB -0.949 18.177 19.000 0.210 0.000 0.832 78 A HN 0.411 nan 8.150 nan 0.000 0.443 79 F N 1.008 121.045 119.950 0.145 0.000 2.111 79 F HA -0.257 4.268 4.527 -0.003 0.000 0.300 79 F C 2.278 178.249 175.800 0.285 0.000 1.088 79 F CA 1.420 59.596 58.000 0.294 0.000 1.243 79 F CB -0.749 38.343 39.000 0.153 0.000 0.996 79 F HN 0.507 nan 8.300 nan 0.000 0.483 80 D N -0.018 120.616 120.400 0.390 0.000 2.104 80 D HA -0.176 4.459 4.640 -0.007 0.000 0.194 80 D C 2.099 178.558 176.300 0.266 0.000 0.994 80 D CA 1.537 55.732 54.000 0.326 0.000 0.830 80 D CB -0.035 40.970 40.800 0.343 0.000 0.959 80 D HN 0.283 nan 8.370 nan 0.000 0.452 81 A N 0.446 123.409 122.820 0.239 0.000 2.072 81 A HA 0.082 4.398 4.320 -0.007 0.000 0.216 81 A C 2.516 180.099 177.584 -0.002 0.000 1.156 81 A CA 0.121 52.239 52.037 0.134 0.000 0.701 81 A CB -0.275 18.809 19.000 0.140 0.000 0.816 81 A HN 0.312 nan 8.150 nan 0.000 0.458 82 L N -0.415 120.776 121.223 -0.053 0.000 2.131 82 L HA -0.095 4.240 4.340 -0.007 0.000 0.206 82 L C 2.662 179.244 176.870 -0.480 0.000 1.087 82 L CA 1.718 56.326 54.840 -0.387 0.000 0.767 82 L CB -1.025 40.557 42.059 -0.795 0.000 0.917 82 L HN 0.423 nan 8.230 nan 0.000 0.441 83 T N -0.884 113.669 114.554 -0.001 0.000 2.737 83 T HA -0.123 4.222 4.350 -0.007 0.000 0.265 83 T C 1.864 176.619 174.700 0.090 0.000 1.038 83 T CA 0.843 63.092 62.100 0.248 0.000 1.144 83 T CB -0.086 69.034 68.868 0.419 0.000 0.866 83 T HN 0.150 nan 8.240 nan 0.000 0.434 84 K N 1.853 122.297 120.400 0.074 0.000 2.167 84 K HA 0.271 4.587 4.320 -0.007 0.000 0.203 84 K C 2.359 178.953 176.600 -0.009 0.000 1.052 84 K CA 0.955 57.269 56.287 0.045 0.000 0.956 84 K CB -0.621 31.917 32.500 0.064 0.000 0.735 84 K HN 0.415 nan 8.250 nan 0.000 0.451 85 A N 0.902 123.689 122.820 -0.055 0.000 2.235 85 A HA 0.209 4.525 4.320 -0.007 0.000 0.208 85 A C 1.089 178.618 177.584 -0.093 0.000 1.172 85 A CA 0.772 52.752 52.037 -0.094 0.000 0.786 85 A CB -0.643 18.270 19.000 -0.145 0.000 0.804 85 A HN 0.362 nan 8.150 nan 0.000 0.479 86 G N -1.518 107.241 108.800 -0.069 0.000 2.333 86 G HA2 -0.290 3.666 3.960 -0.007 0.000 0.296 86 G HA3 -0.290 3.666 3.960 -0.007 0.000 0.296 86 G C 0.245 175.138 174.900 -0.012 0.000 1.059 86 G CA 0.463 45.543 45.100 -0.034 0.000 1.050 86 G HN 0.594 nan 8.290 nan 0.000 0.508 87 F N -0.457 119.280 119.950 -0.356 0.000 2.315 87 F HA 0.456 4.978 4.527 -0.008 0.000 0.284 87 F C 1.353 176.983 175.800 -0.283 0.000 1.049 87 F CA 0.555 58.307 58.000 -0.413 0.000 1.323 87 F CB -0.252 38.345 39.000 -0.672 0.000 1.113 87 F HN 0.419 nan 8.300 nan 0.000 0.544 88 W N 0.307 121.507 121.300 -0.167 0.000 2.941 88 W HA 0.618 5.274 4.660 -0.007 0.000 0.352 88 W C 0.105 176.552 176.519 -0.120 0.000 1.368 88 W CA -1.174 56.021 57.345 -0.250 0.000 1.232 88 W CB -0.389 28.860 29.460 -0.350 0.000 1.586 88 W HN -0.071 nan 8.180 nan 0.000 0.649 89 L N 0.148 121.529 121.223 0.264 0.000 2.334 89 L HA 0.125 4.461 4.340 -0.007 0.000 0.195 89 L C 0.861 177.827 176.870 0.160 0.000 1.281 89 L CA 0.457 55.393 54.840 0.160 0.000 1.004 89 L CB -0.647 41.446 42.059 0.056 0.000 1.119 89 L HN 0.377 nan 8.230 nan 0.000 0.575 90 D N 0.399 120.800 120.400 0.001 0.000 2.304 90 D HA -0.002 4.634 4.640 -0.007 0.000 0.250 90 D C -0.380 175.676 176.300 -0.406 0.000 1.107 90 D CA -0.182 53.755 54.000 -0.104 0.000 0.885 90 D CB 1.541 42.282 40.800 -0.099 0.000 1.192 90 D HN 0.316 nan 8.370 nan 0.000 0.436 91 D N 2.039 122.118 120.400 -0.535 0.000 2.340 91 D HA 0.018 4.654 4.640 -0.007 0.000 0.220 91 D C 1.305 177.189 176.300 -0.692 0.000 1.039 91 D CA -0.088 53.232 54.000 -1.134 0.000 0.866 91 D CB -0.158 40.126 40.800 -0.860 0.000 0.913 91 D HN 0.266 nan 8.370 nan 0.000 0.523 92 A N 0.634 123.224 122.820 -0.383 0.000 2.172 92 A HA -0.194 4.122 4.320 -0.007 0.000 0.216 92 A C 2.044 179.469 177.584 -0.265 0.000 1.154 92 A CA 0.758 52.647 52.037 -0.246 0.000 0.701 92 A CB -0.552 18.362 19.000 -0.144 0.000 0.789 92 A HN 0.293 nan 8.150 nan 0.000 0.465 93 Q N -0.004 119.572 119.800 -0.372 0.000 2.181 93 Q HA -0.082 4.254 4.340 -0.007 0.000 0.205 93 Q C 0.227 176.042 176.000 -0.308 0.000 0.980 93 Q CA 0.917 56.529 55.803 -0.317 0.000 0.862 93 Q CB -0.618 27.910 28.738 -0.350 0.000 0.905 93 Q HN 0.442 nan 8.270 nan 0.000 0.429 94 V N 3.463 123.107 119.914 -0.449 0.000 2.393 94 V HA -0.063 4.053 4.120 -0.007 0.000 0.257 94 V C 1.414 177.465 176.094 -0.072 0.000 1.040 94 V CA 0.281 62.403 62.300 -0.296 0.000 1.097 94 V CB 0.230 31.803 31.823 -0.417 0.000 1.101 94 V HN 0.236 nan 8.190 nan 0.000 0.479 95 V N 0.249 120.149 119.914 -0.023 0.000 3.406 95 V HA 0.273 4.388 4.120 -0.007 0.000 0.263 95 V C 0.570 176.716 176.094 0.086 0.000 1.172 95 V CA 0.887 63.201 62.300 0.023 0.000 1.140 95 V CB 0.058 31.881 31.823 -0.000 0.000 0.784 95 V HN 0.810 nan 8.190 nan 0.000 0.467 96 D N 0.244 120.727 120.400 0.138 0.000 2.419 96 D HA 0.261 4.896 4.640 -0.007 0.000 0.219 96 D C -1.253 175.188 176.300 0.234 0.000 1.349 96 D CA -0.419 53.662 54.000 0.135 0.000 0.964 96 D CB 1.255 42.093 40.800 0.063 0.000 1.463 96 D HN 0.521 nan 8.370 nan 0.000 0.573 97 Y N 0.984 121.344 120.300 0.100 0.000 2.545 97 Y HA 0.820 5.365 4.550 -0.008 0.000 0.348 97 Y C -0.963 174.991 175.900 0.090 0.000 1.002 97 Y CA -1.287 56.902 58.100 0.150 0.000 1.039 97 Y CB 1.594 40.234 38.460 0.300 0.000 1.271 97 Y HN 0.284 nan 8.280 nan 0.000 0.467 98 R N 2.300 122.859 120.500 0.099 0.000 2.510 98 R HA 0.677 5.013 4.340 -0.007 0.000 0.294 98 R C -2.432 173.917 176.300 0.083 0.000 1.056 98 R CA -0.617 55.469 56.100 -0.023 0.000 0.918 98 R CB 1.760 32.048 30.300 -0.019 0.000 1.187 98 R HN 0.719 nan 8.270 nan 0.000 0.437 99 V N 4.388 124.332 119.914 0.051 0.000 2.567 99 V HA 0.591 4.707 4.120 -0.007 0.000 0.289 99 V C -0.316 175.791 176.094 0.022 0.000 1.049 99 V CA -0.635 61.703 62.300 0.064 0.000 0.969 99 V CB 1.570 33.429 31.823 0.060 0.000 0.995 99 V HN 0.574 nan 8.190 nan 0.000 0.471 100 V N 2.870 122.796 119.914 0.021 0.000 2.888 100 V HA 0.648 4.764 4.120 -0.007 0.000 0.309 100 V C 0.149 176.231 176.094 -0.020 0.000 1.114 100 V CA -0.910 61.389 62.300 -0.002 0.000 0.940 100 V CB 2.175 33.995 31.823 -0.004 0.000 1.021 100 V HN 0.980 nan 8.190 nan 0.000 0.426 101 K N 4.965 125.354 120.400 -0.019 0.000 2.297 101 K HA 0.776 5.092 4.320 -0.007 0.000 0.286 101 K C -0.485 176.075 176.600 -0.068 0.000 1.053 101 K CA -0.348 55.925 56.287 -0.024 0.000 0.940 101 K CB 0.772 33.273 32.500 0.002 0.000 1.019 101 K HN 0.574 nan 8.250 nan 0.000 0.475 102 M N 2.203 121.720 119.600 -0.139 0.000 2.852 102 M HA 0.558 5.034 4.480 -0.007 0.000 0.301 102 M C -2.318 173.962 176.300 -0.033 0.000 1.229 102 M CA -2.542 52.657 55.300 -0.168 0.000 0.832 102 M CB 1.364 33.607 32.600 -0.595 0.000 1.726 102 M HN 0.436 nan 8.290 nan 0.000 0.497 103 P HA 0.314 nan 4.420 nan 0.000 0.278 103 P C -0.648 176.697 177.300 0.075 0.000 1.258 103 P CA -0.533 62.603 63.100 0.060 0.000 0.811 103 P CB 0.426 32.163 31.700 0.061 0.000 1.063 104 V N 0.915 120.839 119.914 0.016 0.000 2.644 104 V HA 0.042 4.157 4.120 -0.007 0.000 0.305 104 V C 1.022 177.110 176.094 -0.010 0.000 1.053 104 V CA 1.107 63.392 62.300 -0.024 0.000 1.186 104 V CB -0.451 31.345 31.823 -0.045 0.000 0.895 104 V HN 0.658 nan 8.190 nan 0.000 0.490 105 T N 5.611 120.142 114.554 -0.038 0.000 2.881 105 T HA 0.265 4.611 4.350 -0.007 0.000 0.290 105 T C -0.212 174.433 174.700 -0.092 0.000 1.000 105 T CA -0.753 61.314 62.100 -0.054 0.000 0.978 105 T CB 0.927 69.757 68.868 -0.062 0.000 0.997 105 T HN 0.807 nan 8.240 nan 0.000 0.443 106 K N 2.691 123.046 120.400 -0.075 0.000 2.491 106 K HA 0.241 4.557 4.320 -0.007 0.000 0.279 106 K C 1.303 177.853 176.600 -0.084 0.000 1.026 106 K CA 1.569 57.808 56.287 -0.081 0.000 1.070 106 K CB -0.276 32.193 32.500 -0.052 0.000 0.887 106 K HN 0.942 nan 8.250 nan 0.000 0.481 107 G N 2.661 111.390 108.800 -0.119 0.000 2.527 107 G HA2 -0.223 3.732 3.960 -0.007 0.000 0.218 107 G HA3 -0.223 3.732 3.960 -0.007 0.000 0.218 107 G C 0.434 175.246 174.900 -0.147 0.000 1.177 107 G CA -0.027 45.019 45.100 -0.090 0.000 0.695 107 G HN 1.611 nan 8.290 nan 0.000 0.517 108 G N -0.314 108.400 108.800 -0.144 0.000 3.067 108 G HA2 0.363 4.319 3.960 -0.007 0.000 0.686 108 G HA3 0.363 4.319 3.960 -0.007 0.000 0.686 108 G C -0.631 174.395 174.900 0.210 0.000 1.119 108 G CA 0.381 45.390 45.100 -0.151 0.000 0.790 108 G HN 0.985 nan 8.290 nan 0.000 0.605 109 R N 0.787 121.458 120.500 0.285 0.000 2.854 109 R HA 0.769 5.104 4.340 -0.007 0.000 0.271 109 R C -0.025 176.563 176.300 0.480 0.000 0.996 109 R CA -1.031 55.260 56.100 0.318 0.000 0.961 109 R CB 1.748 32.119 30.300 0.117 0.000 1.182 109 R HN 0.458 nan 8.270 nan 0.000 0.479 110 L N 1.609 123.045 121.223 0.354 0.000 2.341 110 L HA 0.489 4.825 4.340 -0.007 0.000 0.278 110 L C -0.349 176.669 176.870 0.247 0.000 1.005 110 L CA -1.005 54.014 54.840 0.299 0.000 0.818 110 L CB 1.772 43.945 42.059 0.191 0.000 1.259 110 L HN 0.360 nan 8.230 nan 0.000 0.418 111 E N 4.567 124.925 120.200 0.264 0.000 2.145 111 E HA 0.535 4.881 4.350 -0.007 0.000 0.270 111 E C -0.860 175.848 176.600 0.179 0.000 0.906 111 E CA -0.403 56.126 56.400 0.216 0.000 0.761 111 E CB 2.788 32.651 29.700 0.272 0.000 1.116 111 E HN 0.463 nan 8.360 nan 0.000 0.408 112 L N 2.111 123.429 121.223 0.158 0.000 2.322 112 L HA 0.480 4.816 4.340 -0.007 0.000 0.281 112 L C -0.182 176.794 176.870 0.176 0.000 1.014 112 L CA -0.472 54.474 54.840 0.177 0.000 0.815 112 L CB 1.899 44.061 42.059 0.172 0.000 1.247 112 L HN 0.332 nan 8.230 nan 0.000 0.421 113 T N 3.953 118.625 114.554 0.196 0.000 2.963 113 T HA 0.499 4.845 4.350 -0.007 0.000 0.328 113 T C -0.323 174.515 174.700 0.231 0.000 1.048 113 T CA -0.325 61.888 62.100 0.189 0.000 1.033 113 T CB 0.785 69.740 68.868 0.144 0.000 1.010 113 T HN 0.146 nan 8.240 nan 0.000 0.469 114 I N 2.793 123.546 120.570 0.305 0.000 2.385 114 I HA 0.465 4.631 4.170 -0.007 0.000 0.294 114 I C 0.520 176.861 176.117 0.373 0.000 0.988 114 I CA -0.177 61.330 61.300 0.345 0.000 1.265 114 I CB 1.674 39.908 38.000 0.391 0.000 1.388 114 I HN 0.448 nan 8.210 nan 0.000 0.480 115 T N 3.918 118.633 114.554 0.269 0.000 2.841 115 T HA 0.554 4.900 4.350 -0.007 0.000 0.285 115 T C 0.071 174.897 174.700 0.210 0.000 0.991 115 T CA -0.738 61.492 62.100 0.218 0.000 0.966 115 T CB 1.242 70.186 68.868 0.126 0.000 0.962 115 T HN 0.724 nan 8.240 nan 0.000 0.438 116 E N 3.802 124.157 120.200 0.258 0.000 2.467 116 E HA 0.394 4.740 4.350 -0.007 0.000 0.264 116 E C -0.028 176.628 176.600 0.093 0.000 1.020 116 E CA 0.338 56.843 56.400 0.175 0.000 0.945 116 E CB 0.187 29.994 29.700 0.179 0.000 0.942 116 E HN 0.584 nan 8.360 nan 0.000 0.449 117 M N 0.000 119.635 119.600 0.059 0.000 2.572 117 M HA 0.000 4.476 4.480 -0.007 0.000 0.227 117 M CA 0.000 55.322 55.300 0.036 0.000 0.988 117 M CB 0.000 32.617 32.600 0.029 0.000 1.302 117 M HN 0.000 nan 8.290 nan 0.000 0.411