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 1k9m_1_U DATA FIRST_RESID 1 DATA SEQUENCE SKQPDKQRKS QRRAPLHERH KQVRATLSAD LREEYGQRNV RVNAGDTVEV DATA SEQUENCE LRGDFAGEEG EVINVDLDKA VIHVEDVTLE KTDGEEVPRP LDTSNVRVTD DATA SEQUENCE LDLEDEKREA RLESEDDSA 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.599 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 2 K N 1.662 122.061 120.400 -0.001 0.000 2.352 2 K HA 0.168 4.488 4.320 0.000 0.000 0.194 2 K C 0.084 176.683 176.600 -0.001 0.000 1.038 2 K CA -0.190 56.097 56.287 -0.001 0.000 1.023 2 K CB 0.052 32.552 32.500 -0.000 0.000 0.840 2 K HN 0.661 nan 8.250 nan 0.000 0.519 3 Q N 2.089 121.888 119.800 -0.001 0.000 2.286 3 Q HA 0.085 4.425 4.340 0.000 0.000 0.267 3 Q C -2.065 173.934 176.000 -0.002 0.000 1.028 3 Q CA -1.790 54.013 55.803 -0.001 0.000 0.901 3 Q CB 0.899 29.636 28.738 -0.001 0.000 1.183 3 Q HN -0.020 nan 8.270 nan 0.000 0.392 4 P HA -0.249 nan 4.420 nan 0.000 0.217 4 P C 0.386 177.685 177.300 -0.003 0.000 1.158 4 P CA 1.355 64.454 63.100 -0.002 0.000 0.887 4 P CB 0.293 31.992 31.700 -0.001 0.000 0.792 5 D N -0.780 119.619 120.400 -0.002 0.000 2.104 5 D HA -0.159 4.481 4.640 0.000 0.000 0.194 5 D C 1.858 178.156 176.300 -0.003 0.000 0.994 5 D CA 1.240 55.238 54.000 -0.003 0.000 0.830 5 D CB -0.451 40.347 40.800 -0.002 0.000 0.959 5 D HN 0.215 nan 8.370 nan 0.000 0.452 6 K N 0.092 120.490 120.400 -0.003 0.000 2.057 6 K HA -0.096 4.224 4.320 0.000 0.000 0.206 6 K C 2.178 178.775 176.600 -0.005 0.000 1.050 6 K CA 0.679 56.964 56.287 -0.004 0.000 0.935 6 K CB 0.012 32.510 32.500 -0.003 0.000 0.715 6 K HN 0.140 nan 8.250 nan 0.000 0.439 7 Q N 0.835 120.632 119.800 -0.005 0.000 2.002 7 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 7 Q C 2.125 178.120 176.000 -0.008 0.000 0.988 7 Q CA 1.630 57.429 55.803 -0.006 0.000 0.843 7 Q CB -0.227 28.508 28.738 -0.005 0.000 0.908 7 Q HN 0.334 nan 8.270 nan 0.000 0.420 8 R N 0.613 121.109 120.500 -0.007 0.000 2.096 8 R HA -0.130 4.210 4.340 0.000 0.000 0.235 8 R C 2.384 178.678 176.300 -0.010 0.000 1.127 8 R CA 1.372 57.468 56.100 -0.008 0.000 0.968 8 R CB -0.297 29.999 30.300 -0.006 0.000 0.861 8 R HN 0.198 nan 8.270 nan 0.000 0.440 9 K N 1.299 121.694 120.400 -0.008 0.000 2.009 9 K HA -0.156 4.164 4.320 0.000 0.000 0.210 9 K C 2.190 178.783 176.600 -0.012 0.000 1.049 9 K CA 2.080 58.362 56.287 -0.009 0.000 0.929 9 K CB -0.102 32.394 32.500 -0.007 0.000 0.714 9 K HN 0.193 nan 8.250 nan 0.000 0.440 10 S N 0.190 115.882 115.700 -0.013 0.000 2.442 10 S HA -0.181 4.289 4.470 0.000 0.000 0.236 10 S C 1.907 176.492 174.600 -0.024 0.000 1.007 10 S CA 1.079 59.269 58.200 -0.017 0.000 0.965 10 S CB -0.226 62.965 63.200 -0.015 0.000 0.773 10 S HN 0.434 nan 8.310 nan 0.000 0.504 11 Q N 0.513 120.300 119.800 -0.022 0.000 2.123 11 Q HA 0.171 4.511 4.340 0.000 0.000 0.196 11 Q C 2.476 178.458 176.000 -0.029 0.000 0.958 11 Q CA 0.672 56.459 55.803 -0.027 0.000 0.841 11 Q CB -0.076 28.649 28.738 -0.021 0.000 0.915 11 Q HN 0.511 nan 8.270 nan 0.000 0.455 12 R N 0.227 120.714 120.500 -0.022 0.000 2.193 12 R HA 0.029 4.369 4.340 0.000 0.000 0.213 12 R C 1.264 177.550 176.300 -0.023 0.000 1.055 12 R CA 0.756 56.843 56.100 -0.021 0.000 0.995 12 R CB 0.304 30.595 30.300 -0.015 0.000 0.893 12 R HN 0.060 nan 8.270 nan 0.000 0.459 13 R N -0.526 119.960 120.500 -0.023 0.000 2.472 13 R HA 0.273 4.613 4.340 0.000 0.000 0.279 13 R C -0.141 176.143 176.300 -0.026 0.000 0.953 13 R CA -0.199 55.889 56.100 -0.020 0.000 1.088 13 R CB 1.165 31.457 30.300 -0.013 0.000 1.197 13 R HN -0.016 nan 8.270 nan 0.000 0.536 14 A N 3.089 125.884 122.820 -0.041 0.000 2.546 14 A HA 0.195 4.515 4.320 0.000 0.000 0.243 14 A C -2.079 175.466 177.584 -0.065 0.000 1.063 14 A CA -0.838 51.162 52.037 -0.063 0.000 0.757 14 A CB -0.090 18.857 19.000 -0.088 0.000 0.991 14 A HN -0.045 nan 8.150 nan 0.000 0.503 15 P HA 0.045 nan 4.420 nan 0.000 0.270 15 P C 1.224 178.504 177.300 -0.035 0.000 1.227 15 P CA -0.392 62.711 63.100 0.006 0.000 0.788 15 P CB 0.404 32.177 31.700 0.122 0.000 0.926 16 L N 1.220 122.457 121.223 0.024 0.000 2.010 16 L HA -0.280 4.060 4.340 0.000 0.000 0.219 16 L C 2.414 179.233 176.870 -0.087 0.000 1.077 16 L CA 1.894 56.715 54.840 -0.032 0.000 0.773 16 L CB -0.967 41.096 42.059 0.007 0.000 0.892 16 L HN 0.671 nan 8.230 nan 0.000 0.436 17 H N -0.666 118.374 119.070 -0.050 0.000 2.561 17 H HA -0.070 4.486 4.556 0.000 0.000 0.278 17 H C 1.179 176.542 175.328 0.058 0.000 1.014 17 H CA 0.896 56.972 56.048 0.046 0.000 1.211 17 H CB -0.258 29.569 29.762 0.108 0.000 1.365 17 H HN 0.515 nan 8.280 nan 0.000 0.594 18 E N 0.548 120.413 120.200 -0.557 0.000 2.463 18 E HA 0.137 4.487 4.350 0.000 0.000 0.193 18 E C 1.405 177.877 176.600 -0.214 0.000 1.041 18 E CA -0.265 55.889 56.400 -0.410 0.000 0.879 18 E CB 0.455 29.907 29.700 -0.413 0.000 0.997 18 E HN 0.427 nan 8.360 nan 0.000 0.478 19 R N -0.419 119.937 120.500 -0.240 0.000 2.290 19 R HA 0.096 4.436 4.340 0.000 0.000 0.197 19 R C 1.443 177.635 176.300 -0.180 0.000 0.913 19 R CA 0.025 56.007 56.100 -0.197 0.000 1.040 19 R CB 0.236 30.414 30.300 -0.204 0.000 0.992 19 R HN 0.236 nan 8.270 nan 0.000 0.500 20 H N 2.136 121.177 119.070 -0.047 0.000 2.352 20 H HA -0.131 4.425 4.556 0.000 0.000 0.299 20 H C 1.635 176.944 175.328 -0.031 0.000 1.097 20 H CA 1.543 57.573 56.048 -0.030 0.000 1.311 20 H CB 0.140 29.891 29.762 -0.017 0.000 1.377 20 H HN 0.253 nan 8.280 nan 0.000 0.504 21 K N 1.045 121.486 120.400 0.068 0.000 2.574 21 K HA -0.082 4.238 4.320 0.000 0.000 0.193 21 K C 1.421 178.024 176.600 0.004 0.000 1.035 21 K CA 0.949 57.253 56.287 0.028 0.000 0.982 21 K CB 0.043 32.548 32.500 0.008 0.000 0.795 21 K HN 0.336 nan 8.250 nan 0.000 0.491 22 Q N 0.933 120.727 119.800 -0.011 0.000 2.384 22 Q HA 0.035 4.375 4.340 0.000 0.000 0.207 22 Q C 0.639 176.634 176.000 -0.009 0.000 0.904 22 Q CA 0.392 56.184 55.803 -0.018 0.000 0.933 22 Q CB 0.995 29.711 28.738 -0.036 0.000 1.077 22 Q HN 0.330 nan 8.270 nan 0.000 0.522 23 V N -1.624 118.291 119.914 0.003 0.000 2.843 23 V HA 0.407 4.527 4.120 0.000 0.000 0.366 23 V C -0.155 175.949 176.094 0.018 0.000 1.283 23 V CA -0.610 61.695 62.300 0.009 0.000 1.303 23 V CB -0.239 31.591 31.823 0.012 0.000 1.418 23 V HN 0.057 nan 8.190 nan 0.000 0.598 24 R N 1.235 121.743 120.500 0.013 0.000 2.536 24 R HA 0.914 5.254 4.340 0.000 0.000 0.279 24 R C -0.222 176.082 176.300 0.006 0.000 1.001 24 R CA 0.134 56.240 56.100 0.010 0.000 1.027 24 R CB 2.088 32.394 30.300 0.010 0.000 1.096 24 R HN 0.601 nan 8.270 nan 0.000 0.502 25 A N 0.862 123.684 122.820 0.004 0.000 2.515 25 A HA 0.401 4.721 4.320 0.000 0.000 0.298 25 A C -0.542 177.046 177.584 0.005 0.000 1.059 25 A CA -0.602 51.438 52.037 0.005 0.000 0.698 25 A CB 1.919 20.922 19.000 0.005 0.000 1.289 25 A HN 0.552 nan 8.150 nan 0.000 0.404 26 T N 1.285 115.844 114.554 0.009 0.000 2.926 26 T HA 0.445 4.795 4.350 0.000 0.000 0.307 26 T C -0.017 174.691 174.700 0.014 0.000 1.059 26 T CA 0.271 62.379 62.100 0.012 0.000 1.122 26 T CB -0.410 68.466 68.868 0.014 0.000 0.972 26 T HN 0.404 nan 8.240 nan 0.000 0.545 27 L N 3.667 124.902 121.223 0.019 0.000 2.343 27 L HA 0.407 4.747 4.340 0.000 0.000 0.275 27 L C 1.087 177.976 176.870 0.031 0.000 1.056 27 L CA -0.926 53.930 54.840 0.027 0.000 0.804 27 L CB 1.572 43.654 42.059 0.038 0.000 1.203 27 L HN 0.791 nan 8.230 nan 0.000 0.440 28 S N 1.388 117.108 115.700 0.033 0.000 2.572 28 S HA 0.079 4.549 4.470 0.000 0.000 0.267 28 S C 1.205 175.826 174.600 0.035 0.000 1.361 28 S CA -0.028 58.191 58.200 0.031 0.000 1.009 28 S CB 1.117 64.336 63.200 0.032 0.000 0.888 28 S HN 0.732 nan 8.310 nan 0.000 0.553 29 A N 1.594 124.430 122.820 0.027 0.000 1.883 29 A HA -0.152 4.168 4.320 0.000 0.000 0.217 29 A C 1.914 179.514 177.584 0.027 0.000 1.186 29 A CA 1.863 53.915 52.037 0.024 0.000 0.624 29 A CB -1.169 17.841 19.000 0.017 0.000 0.822 29 A HN 0.927 nan 8.150 nan 0.000 0.444 30 D N 0.133 120.549 120.400 0.027 0.000 2.092 30 D HA -0.159 4.481 4.640 0.000 0.000 0.193 30 D C 1.992 178.316 176.300 0.041 0.000 0.994 30 D CA 1.474 55.489 54.000 0.024 0.000 0.828 30 D CB -0.482 40.333 40.800 0.024 0.000 0.963 30 D HN 0.466 nan 8.370 nan 0.000 0.450 31 L N 0.532 121.802 121.223 0.077 0.000 2.079 31 L HA -0.154 4.186 4.340 0.000 0.000 0.210 31 L C 2.674 179.645 176.870 0.168 0.000 1.081 31 L CA 1.082 56.016 54.840 0.155 0.000 0.752 31 L CB -0.277 41.872 42.059 0.150 0.000 0.896 31 L HN -0.036 nan 8.230 nan 0.000 0.433 32 R N -0.273 120.285 120.500 0.097 0.000 2.081 32 R HA -0.198 4.142 4.340 0.000 0.000 0.235 32 R C 2.237 178.574 176.300 0.062 0.000 1.131 32 R CA 1.407 57.556 56.100 0.082 0.000 0.960 32 R CB -0.232 30.097 30.300 0.049 0.000 0.856 32 R HN 0.237 nan 8.270 nan 0.000 0.436 33 E N 1.307 121.526 120.200 0.032 0.000 2.047 33 E HA -0.206 4.144 4.350 0.000 0.000 0.191 33 E C 1.766 178.342 176.600 -0.039 0.000 0.987 33 E CA 1.524 57.923 56.400 -0.001 0.000 0.799 33 E CB -0.036 29.658 29.700 -0.010 0.000 0.752 33 E HN 0.276 nan 8.360 nan 0.000 0.449 34 E N -1.465 118.690 120.200 -0.074 0.000 2.077 34 E HA -0.195 4.155 4.350 0.000 0.000 0.193 34 E C 1.157 177.514 176.600 -0.406 0.000 0.989 34 E CA 1.326 57.562 56.400 -0.274 0.000 0.800 34 E CB -0.074 29.398 29.700 -0.381 0.000 0.746 34 E HN 0.444 nan 8.360 nan 0.000 0.452 35 Y N -1.565 118.735 120.300 0.000 0.000 2.444 35 Y HA 0.307 4.857 4.550 0.000 0.000 0.249 35 Y C 1.123 177.022 175.900 -0.000 0.000 1.134 35 Y CA 0.225 58.325 58.100 -0.001 0.000 1.261 35 Y CB 1.482 39.941 38.460 -0.001 0.000 1.143 35 Y HN 0.145 nan 8.280 nan 0.000 0.523 36 G N 1.164 110.032 108.800 0.113 0.000 2.225 36 G HA2 -0.237 3.723 3.960 0.000 0.000 0.264 36 G HA3 -0.237 3.723 3.960 0.000 0.000 0.264 36 G C -0.317 174.626 174.900 0.070 0.000 1.060 36 G CA -0.053 45.089 45.100 0.070 0.000 0.833 36 G HN 0.390 nan 8.290 nan 0.000 0.498 37 Q N -1.997 117.851 119.800 0.081 0.000 2.389 37 Q HA 0.558 4.898 4.340 0.000 0.000 0.277 37 Q C 0.893 176.921 176.000 0.046 0.000 1.082 37 Q CA -1.000 54.835 55.803 0.054 0.000 0.810 37 Q CB 1.667 30.432 28.738 0.046 0.000 1.374 37 Q HN 0.188 nan 8.270 nan 0.000 0.422 38 R N 0.929 121.446 120.500 0.030 0.000 2.173 38 R HA 0.067 4.407 4.340 0.000 0.000 0.208 38 R C 0.112 176.424 176.300 0.020 0.000 1.035 38 R CA 1.050 57.164 56.100 0.025 0.000 1.004 38 R CB 0.467 30.778 30.300 0.018 0.000 0.917 38 R HN 0.717 nan 8.270 nan 0.000 0.462 39 N N -1.502 117.206 118.700 0.014 0.000 3.039 39 N HA 0.309 5.049 4.740 0.000 0.000 0.257 39 N C -1.742 173.764 175.510 -0.007 0.000 1.497 39 N CA -0.816 52.237 53.050 0.006 0.000 0.861 39 N CB 2.093 40.584 38.487 0.006 0.000 1.479 39 N HN -0.105 nan 8.380 nan 0.000 0.547 40 V N -0.517 119.388 119.914 -0.014 0.000 3.216 40 V HA 0.415 4.535 4.120 0.000 0.000 0.302 40 V C -1.046 175.036 176.094 -0.020 0.000 1.286 40 V CA -0.952 61.330 62.300 -0.031 0.000 1.048 40 V CB 2.478 34.266 31.823 -0.058 0.000 1.081 40 V HN 0.793 nan 8.190 nan 0.000 0.442 41 R N 3.115 123.602 120.500 -0.023 0.000 2.291 41 R HA 0.429 4.769 4.340 0.000 0.000 0.333 41 R C -0.799 175.498 176.300 -0.006 0.000 1.082 41 R CA -0.283 55.818 56.100 0.000 0.000 0.948 41 R CB 0.455 30.761 30.300 0.009 0.000 1.009 41 R HN 0.640 nan 8.270 nan 0.000 0.460 42 V N 5.176 125.090 119.914 0.001 0.000 2.681 42 V HA -0.131 3.989 4.120 0.000 0.000 0.306 42 V C 0.734 176.828 176.094 -0.000 0.000 1.077 42 V CA 0.772 63.071 62.300 -0.003 0.000 1.224 42 V CB 0.048 31.873 31.823 0.002 0.000 0.879 42 V HN 0.838 nan 8.190 nan 0.000 0.494 43 N N 2.520 121.214 118.700 -0.010 0.000 2.362 43 N HA 0.489 5.229 4.740 0.000 0.000 0.299 43 N C 0.724 176.229 175.510 -0.008 0.000 1.170 43 N CA -0.202 52.843 53.050 -0.009 0.000 0.825 43 N CB 2.066 40.541 38.487 -0.021 0.000 1.299 43 N HN 0.688 nan 8.380 nan 0.000 0.502 44 A N 0.439 123.254 122.820 -0.008 0.000 2.264 44 A HA 0.052 4.372 4.320 0.000 0.000 0.207 44 A C 1.445 179.025 177.584 -0.007 0.000 1.196 44 A CA 1.299 53.331 52.037 -0.009 0.000 0.778 44 A CB -0.662 18.330 19.000 -0.014 0.000 0.779 44 A HN 0.757 nan 8.150 nan 0.000 0.483 45 G N -1.044 107.751 108.800 -0.009 0.000 2.743 45 G HA2 0.139 4.099 3.960 0.000 0.000 0.206 45 G HA3 0.139 4.099 3.960 0.000 0.000 0.206 45 G C 0.055 174.952 174.900 -0.006 0.000 1.115 45 G CA -0.008 45.088 45.100 -0.008 0.000 0.782 45 G HN 0.411 nan 8.290 nan 0.000 0.524 46 D N 0.983 121.378 120.400 -0.009 0.000 2.362 46 D HA 0.290 4.930 4.640 0.000 0.000 0.238 46 D C 0.010 176.310 176.300 -0.000 0.000 1.212 46 D CA 0.710 54.706 54.000 -0.007 0.000 0.902 46 D CB 0.789 41.582 40.800 -0.012 0.000 1.180 46 D HN -0.110 nan 8.370 nan 0.000 0.445 47 T N 0.350 114.906 114.554 0.003 0.000 2.859 47 T HA 0.553 4.904 4.350 0.000 0.000 0.281 47 T C -0.320 174.385 174.700 0.008 0.000 1.005 47 T CA -0.534 61.570 62.100 0.007 0.000 1.025 47 T CB 1.537 70.411 68.868 0.011 0.000 0.977 47 T HN 0.036 nan 8.240 nan 0.000 0.458 48 V N 2.397 122.316 119.914 0.009 0.000 3.159 48 V HA 0.562 4.682 4.120 0.000 0.000 0.308 48 V C -1.406 174.696 176.094 0.014 0.000 1.190 48 V CA -1.021 61.285 62.300 0.010 0.000 1.037 48 V CB 2.557 34.383 31.823 0.006 0.000 1.060 48 V HN 1.007 nan 8.190 nan 0.000 0.437 49 E N 1.896 122.107 120.200 0.017 0.000 2.224 49 E HA 0.651 5.001 4.350 0.000 0.000 0.265 49 E C -1.431 175.185 176.600 0.027 0.000 0.878 49 E CA -0.756 55.658 56.400 0.024 0.000 0.759 49 E CB 2.052 31.767 29.700 0.025 0.000 1.164 49 E HN 0.281 nan 8.360 nan 0.000 0.414 50 V N 5.057 124.993 119.914 0.038 0.000 2.479 50 V HA -0.007 4.113 4.120 0.000 0.000 0.281 50 V C 0.851 176.974 176.094 0.049 0.000 1.031 50 V CA 0.127 62.457 62.300 0.049 0.000 1.038 50 V CB 0.222 32.095 31.823 0.084 0.000 0.981 50 V HN 0.801 nan 8.190 nan 0.000 0.478 51 L N 4.521 125.767 121.223 0.040 0.000 2.640 51 L HA 0.304 4.644 4.340 0.000 0.000 0.230 51 L C 1.826 178.717 176.870 0.035 0.000 1.123 51 L CA 0.133 54.993 54.840 0.034 0.000 0.900 51 L CB -0.013 42.061 42.059 0.025 0.000 1.146 51 L HN 0.583 nan 8.230 nan 0.000 0.484 52 R N -0.682 119.845 120.500 0.045 0.000 2.769 52 R HA 0.249 4.589 4.340 0.000 0.000 0.191 52 R C 1.058 177.391 176.300 0.055 0.000 0.881 52 R CA 0.677 56.802 56.100 0.042 0.000 1.133 52 R CB -0.103 30.217 30.300 0.033 0.000 1.607 52 R HN 0.196 nan 8.270 nan 0.000 0.613 53 G N 1.072 109.924 108.800 0.086 0.000 2.447 53 G HA2 -0.091 3.869 3.960 0.000 0.000 0.269 53 G HA3 -0.091 3.869 3.960 0.000 0.000 0.269 53 G C 0.329 175.287 174.900 0.096 0.000 1.455 53 G CA 0.062 45.233 45.100 0.119 0.000 1.061 53 G HN 0.007 nan 8.290 nan 0.000 0.545 54 D N -0.902 119.557 120.400 0.097 0.000 2.317 54 D HA 0.014 4.654 4.640 0.000 0.000 0.211 54 D C 1.752 177.916 176.300 -0.226 0.000 0.966 54 D CA 0.602 54.543 54.000 -0.098 0.000 0.876 54 D CB 0.013 40.687 40.800 -0.209 0.000 0.927 54 D HN 0.238 nan 8.370 nan 0.000 0.519 55 F N 0.784 120.729 119.950 -0.008 0.000 2.727 55 F HA 0.326 4.853 4.527 0.000 0.000 0.302 55 F C 1.235 177.032 175.800 -0.004 0.000 1.097 55 F CA -0.569 57.426 58.000 -0.008 0.000 1.330 55 F CB -0.377 38.617 39.000 -0.011 0.000 1.084 55 F HN -0.238 nan 8.300 nan 0.000 0.578 56 A N 0.444 123.340 122.820 0.126 0.000 2.587 56 A HA 0.357 4.677 4.320 0.000 0.000 0.235 56 A C 1.567 179.185 177.584 0.057 0.000 1.044 56 A CA 1.154 53.239 52.037 0.079 0.000 0.754 56 A CB -0.708 18.319 19.000 0.046 0.000 0.968 56 A HN 0.916 nan 8.150 nan 0.000 0.509 57 G N 1.533 110.365 108.800 0.053 0.000 2.397 57 G HA2 -0.194 3.766 3.960 0.000 0.000 0.211 57 G HA3 -0.194 3.766 3.960 0.000 0.000 0.211 57 G C 0.233 175.162 174.900 0.049 0.000 1.077 57 G CA 0.296 45.420 45.100 0.040 0.000 0.649 57 G HN 0.887 nan 8.290 nan 0.000 0.511 58 E N 1.226 121.471 120.200 0.074 0.000 2.408 58 E HA 0.512 4.862 4.350 0.000 0.000 0.259 58 E C -0.045 176.592 176.600 0.061 0.000 1.110 58 E CA 0.335 56.782 56.400 0.079 0.000 0.929 58 E CB 0.743 30.523 29.700 0.133 0.000 0.971 58 E HN 0.493 nan 8.360 nan 0.000 0.438 59 E N -0.498 119.730 120.200 0.047 0.000 2.343 59 E HA 0.640 4.990 4.350 0.000 0.000 0.270 59 E C -0.748 175.868 176.600 0.026 0.000 0.895 59 E CA -0.713 55.706 56.400 0.032 0.000 0.767 59 E CB 2.142 31.858 29.700 0.026 0.000 1.248 59 E HN 0.568 nan 8.360 nan 0.000 0.440 60 G N 1.078 109.888 108.800 0.017 0.000 2.451 60 G HA2 0.184 4.144 3.960 0.000 0.000 0.292 60 G HA3 0.184 4.144 3.960 0.000 0.000 0.292 60 G C -1.607 173.297 174.900 0.007 0.000 1.427 60 G CA -0.792 44.315 45.100 0.011 0.000 0.792 60 G HN 0.500 nan 8.290 nan 0.000 0.498 61 E N -0.141 120.063 120.200 0.007 0.000 2.283 61 E HA 0.469 4.819 4.350 0.000 0.000 0.278 61 E C -0.294 176.310 176.600 0.006 0.000 1.027 61 E CA -0.624 55.780 56.400 0.006 0.000 0.843 61 E CB 1.491 31.195 29.700 0.007 0.000 1.062 61 E HN 0.227 nan 8.360 nan 0.000 0.401 62 V N 6.866 126.784 119.914 0.006 0.000 2.421 62 V HA -0.037 4.083 4.120 0.000 0.000 0.271 62 V C 1.178 177.280 176.094 0.013 0.000 1.031 62 V CA -0.113 62.193 62.300 0.010 0.000 1.032 62 V CB 0.461 32.288 31.823 0.006 0.000 1.009 62 V HN 0.777 nan 8.190 nan 0.000 0.477 63 I N 3.423 124.010 120.570 0.029 0.000 2.716 63 I HA 0.115 4.285 4.170 0.000 0.000 0.259 63 I C 0.896 177.014 176.117 0.001 0.000 1.172 63 I CA 0.929 62.245 61.300 0.027 0.000 1.478 63 I CB -0.732 37.300 38.000 0.053 0.000 1.104 63 I HN 0.731 nan 8.210 nan 0.000 0.439 64 N N -0.796 117.898 118.700 -0.011 0.000 2.598 64 N HA 0.452 5.192 4.740 0.000 0.000 0.263 64 N C -1.635 173.812 175.510 -0.104 0.000 1.254 64 N CA -0.295 52.690 53.050 -0.109 0.000 0.863 64 N CB 2.352 40.661 38.487 -0.296 0.000 1.586 64 N HN -0.270 nan 8.380 nan 0.000 0.491 65 V N 1.775 121.627 119.914 -0.103 0.000 2.524 65 V HA 0.373 4.493 4.120 0.000 0.000 0.297 65 V C -1.234 174.811 176.094 -0.082 0.000 1.035 65 V CA -0.802 61.458 62.300 -0.066 0.000 0.867 65 V CB 1.516 33.326 31.823 -0.022 0.000 1.004 65 V HN 0.690 nan 8.190 nan 0.000 0.426 66 D N 4.325 124.674 120.400 -0.085 0.000 2.329 66 D HA 0.361 5.001 4.640 0.000 0.000 0.232 66 D C 0.741 177.005 176.300 -0.060 0.000 1.088 66 D CA -0.341 53.612 54.000 -0.079 0.000 0.835 66 D CB 2.015 42.766 40.800 -0.083 0.000 1.078 66 D HN 0.421 nan 8.370 nan 0.000 0.495 67 L N 2.944 124.124 121.223 -0.072 0.000 2.179 67 L HA -0.064 4.276 4.340 0.000 0.000 0.208 67 L C 2.039 178.857 176.870 -0.086 0.000 1.096 67 L CA 0.520 55.301 54.840 -0.099 0.000 0.779 67 L CB -0.056 41.911 42.059 -0.153 0.000 0.922 67 L HN 0.512 nan 8.230 nan 0.000 0.443 68 D N 0.854 121.215 120.400 -0.065 0.000 2.077 68 D HA -0.180 4.460 4.640 0.000 0.000 0.196 68 D C 1.723 177.999 176.300 -0.039 0.000 0.986 68 D CA 1.277 55.248 54.000 -0.050 0.000 0.829 68 D CB 0.239 41.017 40.800 -0.038 0.000 0.983 68 D HN 0.206 nan 8.370 nan 0.000 0.453 69 K N 0.155 120.536 120.400 -0.031 0.000 2.487 69 K HA 0.218 4.538 4.320 0.000 0.000 0.192 69 K C 0.601 177.191 176.600 -0.017 0.000 1.027 69 K CA 0.463 56.739 56.287 -0.018 0.000 1.054 69 K CB 0.281 32.778 32.500 -0.004 0.000 0.824 69 K HN 0.190 nan 8.250 nan 0.000 0.510 70 A N 0.923 123.726 122.820 -0.029 0.000 2.466 70 A HA -0.151 4.169 4.320 0.000 0.000 0.295 70 A C -0.189 177.390 177.584 -0.008 0.000 1.465 70 A CA 0.542 52.564 52.037 -0.026 0.000 0.744 70 A CB -1.778 17.206 19.000 -0.027 0.000 1.098 70 A HN 0.086 nan 8.150 nan 0.000 0.402 71 V N 1.104 121.018 119.914 -0.000 0.000 3.147 71 V HA 0.808 4.928 4.120 0.000 0.000 0.306 71 V C 0.091 176.210 176.094 0.041 0.000 1.209 71 V CA -0.135 62.180 62.300 0.025 0.000 1.023 71 V CB 2.402 34.252 31.823 0.045 0.000 1.059 71 V HN 1.155 nan 8.190 nan 0.000 0.435 72 I N -0.624 119.991 120.570 0.075 0.000 2.934 72 I HA 0.743 4.913 4.170 0.000 0.000 0.306 72 I C -1.298 174.957 176.117 0.231 0.000 1.110 72 I CA -0.760 60.601 61.300 0.102 0.000 1.019 72 I CB 2.551 40.575 38.000 0.040 0.000 1.227 72 I HN 0.558 nan 8.210 nan 0.000 0.434 73 H N 3.434 122.472 119.070 -0.053 0.000 2.476 73 H HA 0.661 5.217 4.556 0.000 0.000 0.328 73 H C -0.717 174.570 175.328 -0.067 0.000 1.073 73 H CA -0.726 55.281 56.048 -0.068 0.000 1.229 73 H CB 1.941 31.671 29.762 -0.053 0.000 1.432 73 H HN 0.414 nan 8.280 nan 0.000 0.477 74 V N 2.965 122.867 119.914 -0.020 0.000 2.513 74 V HA 0.127 4.247 4.120 0.000 0.000 0.299 74 V C 0.476 176.540 176.094 -0.050 0.000 1.035 74 V CA -1.065 61.215 62.300 -0.033 0.000 0.889 74 V CB 1.833 33.618 31.823 -0.063 0.000 0.988 74 V HN 0.771 nan 8.190 nan 0.000 0.440 75 E N 3.589 123.779 120.200 -0.017 0.000 2.465 75 E HA -0.003 4.347 4.350 0.000 0.000 0.260 75 E C 0.074 176.663 176.600 -0.018 0.000 0.980 75 E CA 0.484 56.876 56.400 -0.012 0.000 0.927 75 E CB 0.209 29.911 29.700 0.003 0.000 0.934 75 E HN 0.765 nan 8.360 nan 0.000 0.459 76 D N 1.584 121.974 120.400 -0.017 0.000 2.748 76 D HA -0.159 4.481 4.640 0.000 0.000 0.189 76 D C -0.541 175.765 176.300 0.010 0.000 0.982 76 D CA 0.955 54.961 54.000 0.010 0.000 1.017 76 D CB -1.038 39.783 40.800 0.035 0.000 1.076 76 D HN 0.261 nan 8.370 nan 0.000 0.446 77 V N 2.180 122.021 119.914 -0.122 0.000 2.267 77 V HA 0.413 4.533 4.120 0.000 0.000 0.254 77 V C 0.987 176.828 176.094 -0.421 0.000 1.144 77 V CA 0.693 62.741 62.300 -0.421 0.000 0.992 77 V CB 0.662 32.130 31.823 -0.592 0.000 1.199 77 V HN 0.331 nan 8.190 nan 0.000 0.493 78 T N 2.030 116.504 114.554 -0.133 0.000 2.831 78 T HA 0.846 5.196 4.350 0.000 0.000 0.287 78 T C -0.811 173.954 174.700 0.108 0.000 1.070 78 T CA -0.897 61.168 62.100 -0.057 0.000 1.010 78 T CB 2.015 70.873 68.868 -0.017 0.000 1.264 78 T HN 0.171 nan 8.240 nan 0.000 0.532 79 L N 0.472 121.726 121.223 0.052 0.000 2.370 79 L HA 0.626 4.966 4.340 0.000 0.000 0.266 79 L C -0.657 176.238 176.870 0.041 0.000 1.002 79 L CA -1.097 53.788 54.840 0.075 0.000 0.818 79 L CB 2.243 44.332 42.059 0.051 0.000 1.325 79 L HN 0.813 nan 8.230 nan 0.000 0.418 80 E N 3.198 123.422 120.200 0.041 0.000 2.052 80 E HA 0.196 4.546 4.350 0.000 0.000 0.283 80 E C -0.701 175.909 176.600 0.018 0.000 1.071 80 E CA -0.240 56.175 56.400 0.025 0.000 0.851 80 E CB 0.582 30.295 29.700 0.022 0.000 1.066 80 E HN 0.260 nan 8.360 nan 0.000 0.396 81 K N 2.393 122.801 120.400 0.013 0.000 2.132 81 K HA 0.120 4.440 4.320 0.000 0.000 0.240 81 K C 1.030 177.635 176.600 0.009 0.000 1.036 81 K CA 0.133 56.426 56.287 0.010 0.000 0.888 81 K CB 0.484 32.989 32.500 0.008 0.000 1.071 81 K HN 0.521 nan 8.250 nan 0.000 0.502 82 T N 1.105 115.664 114.554 0.007 0.000 2.737 82 T HA -0.153 4.197 4.350 0.000 0.000 0.265 82 T C 1.215 175.918 174.700 0.006 0.000 1.038 82 T CA 1.923 64.026 62.100 0.006 0.000 1.144 82 T CB -0.412 68.459 68.868 0.005 0.000 0.866 82 T HN 0.734 nan 8.240 nan 0.000 0.434 83 D N 0.779 121.183 120.400 0.006 0.000 2.392 83 D HA 0.168 4.808 4.640 0.000 0.000 0.228 83 D C 1.525 177.828 176.300 0.006 0.000 1.003 83 D CA 0.915 54.918 54.000 0.005 0.000 0.917 83 D CB -0.682 40.121 40.800 0.005 0.000 0.890 83 D HN 0.521 nan 8.370 nan 0.000 0.532 84 G N -0.182 108.622 108.800 0.007 0.000 2.232 84 G HA2 -0.325 3.635 3.960 0.000 0.000 0.226 84 G HA3 -0.325 3.635 3.960 0.000 0.000 0.226 84 G C 0.123 175.029 174.900 0.009 0.000 0.996 84 G CA 0.071 45.176 45.100 0.008 0.000 0.626 84 G HN 0.625 nan 8.290 nan 0.000 0.509 85 E N 0.925 121.130 120.200 0.008 0.000 2.422 85 E HA 0.400 4.750 4.350 0.000 0.000 0.260 85 E C -0.110 176.496 176.600 0.010 0.000 1.108 85 E CA 0.072 56.477 56.400 0.009 0.000 0.943 85 E CB 0.308 30.013 29.700 0.008 0.000 0.961 85 E HN 0.380 nan 8.360 nan 0.000 0.443 86 E N 2.602 122.807 120.200 0.009 0.000 2.155 86 E HA 0.311 4.661 4.350 0.000 0.000 0.264 86 E C -1.281 175.319 176.600 0.000 0.000 0.886 86 E CA -0.836 55.569 56.400 0.009 0.000 0.752 86 E CB 1.376 31.084 29.700 0.013 0.000 1.133 86 E HN 0.372 nan 8.360 nan 0.000 0.414 87 V N 2.141 122.049 119.914 -0.009 0.000 2.715 87 V HA 0.711 4.831 4.120 0.000 0.000 0.310 87 V C -2.478 173.567 176.094 -0.081 0.000 1.054 87 V CA -2.611 59.672 62.300 -0.029 0.000 0.928 87 V CB 1.377 33.189 31.823 -0.019 0.000 1.007 87 V HN 0.567 nan 8.190 nan 0.000 0.437 88 P HA 0.169 nan 4.420 nan 0.000 0.269 88 P C -0.945 176.143 177.300 -0.353 0.000 1.209 88 P CA -0.154 62.754 63.100 -0.320 0.000 0.776 88 P CB 0.806 32.176 31.700 -0.550 0.000 0.876 89 R N 4.330 124.601 120.500 -0.382 0.000 2.247 89 R HA 0.434 4.774 4.340 0.000 0.000 0.329 89 R C -2.524 173.575 176.300 -0.335 0.000 1.014 89 R CA -2.833 53.081 56.100 -0.309 0.000 0.907 89 R CB -0.830 29.265 30.300 -0.341 0.000 1.146 89 R HN 0.281 nan 8.270 nan 0.000 0.499 90 P HA -0.010 nan 4.420 nan 0.000 0.264 90 P C -0.842 176.402 177.300 -0.094 0.000 1.179 90 P CA 0.369 63.392 63.100 -0.129 0.000 0.763 90 P CB 0.502 32.188 31.700 -0.024 0.000 0.806 91 L N 1.924 123.115 121.223 -0.054 0.000 2.354 91 L HA 0.466 4.806 4.340 0.000 0.000 0.264 91 L C 0.162 177.027 176.870 -0.008 0.000 1.008 91 L CA -0.894 53.920 54.840 -0.042 0.000 0.819 91 L CB 2.057 44.077 42.059 -0.064 0.000 1.339 91 L HN 0.284 nan 8.230 nan 0.000 0.420 92 D N 0.420 120.818 120.400 -0.002 0.000 2.249 92 D HA 0.074 4.714 4.640 0.000 0.000 0.246 92 D C 1.116 177.419 176.300 0.004 0.000 1.114 92 D CA -0.153 53.849 54.000 0.003 0.000 0.854 92 D CB 2.100 42.903 40.800 0.005 0.000 1.132 92 D HN 0.737 nan 8.370 nan 0.000 0.461 93 T N 0.377 114.934 114.554 0.005 0.000 2.869 93 T HA -0.217 4.133 4.350 0.000 0.000 0.270 93 T C 1.752 176.456 174.700 0.007 0.000 1.082 93 T CA 1.567 63.670 62.100 0.005 0.000 1.123 93 T CB -0.090 68.781 68.868 0.006 0.000 0.856 93 T HN 0.256 nan 8.240 nan 0.000 0.499 94 S N 1.756 117.460 115.700 0.007 0.000 2.474 94 S HA -0.038 4.432 4.470 0.000 0.000 0.235 94 S C 1.386 175.992 174.600 0.011 0.000 0.997 94 S CA 0.635 58.840 58.200 0.008 0.000 0.949 94 S CB -0.585 62.619 63.200 0.007 0.000 0.766 94 S HN 0.623 nan 8.310 nan 0.000 0.517 95 N N 0.814 119.522 118.700 0.012 0.000 2.251 95 N HA 0.262 5.002 4.740 0.000 0.000 0.217 95 N C -0.761 174.760 175.510 0.018 0.000 1.124 95 N CA 0.064 53.125 53.050 0.018 0.000 0.843 95 N CB 1.144 39.645 38.487 0.023 0.000 1.024 95 N HN 0.193 nan 8.380 nan 0.000 0.501 96 V N 0.504 120.426 119.914 0.014 0.000 2.914 96 V HA 0.464 4.585 4.120 0.000 0.000 0.314 96 V C -0.363 175.739 176.094 0.013 0.000 1.084 96 V CA -0.943 61.365 62.300 0.013 0.000 0.963 96 V CB 3.383 35.211 31.823 0.007 0.000 1.025 96 V HN 0.059 nan 8.190 nan 0.000 0.432 97 R N 2.534 123.043 120.500 0.014 0.000 2.575 97 R HA 0.658 4.998 4.340 0.000 0.000 0.293 97 R C -1.861 174.447 176.300 0.013 0.000 0.983 97 R CA -0.462 55.647 56.100 0.014 0.000 0.887 97 R CB 2.044 32.355 30.300 0.017 0.000 1.184 97 R HN 0.498 nan 8.270 nan 0.000 0.445 98 V N 4.335 124.256 119.914 0.011 0.000 2.455 98 V HA 0.107 4.227 4.120 0.000 0.000 0.273 98 V C 1.361 177.466 176.094 0.017 0.000 1.045 98 V CA 0.162 62.468 62.300 0.010 0.000 0.976 98 V CB 1.046 32.870 31.823 0.001 0.000 0.993 98 V HN 1.027 nan 8.190 nan 0.000 0.475 99 T N -0.642 113.923 114.554 0.018 0.000 2.990 99 T HA 0.167 4.517 4.350 0.000 0.000 0.250 99 T C 0.298 175.015 174.700 0.029 0.000 1.041 99 T CA 0.070 62.185 62.100 0.025 0.000 1.010 99 T CB 0.436 69.318 68.868 0.022 0.000 1.003 99 T HN 0.603 nan 8.240 nan 0.000 0.499 100 D N 0.110 120.524 120.400 0.022 0.000 2.859 100 D HA 0.464 5.104 4.640 0.000 0.000 0.223 100 D C -1.440 174.866 176.300 0.010 0.000 1.218 100 D CA -0.548 53.466 54.000 0.024 0.000 0.850 100 D CB 2.447 43.260 40.800 0.020 0.000 1.656 100 D HN 0.185 nan 8.370 nan 0.000 0.484 101 L N 1.846 123.074 121.223 0.008 0.000 2.346 101 L HA 0.359 4.699 4.340 0.000 0.000 0.274 101 L C -0.065 176.796 176.870 -0.015 0.000 1.007 101 L CA -0.915 53.913 54.840 -0.021 0.000 0.818 101 L CB 1.997 44.017 42.059 -0.064 0.000 1.284 101 L HN 0.311 nan 8.230 nan 0.000 0.424 102 D N 3.511 123.896 120.400 -0.025 0.000 2.359 102 D HA 0.254 4.894 4.640 0.000 0.000 0.230 102 D C -0.099 176.183 176.300 -0.030 0.000 1.118 102 D CA -0.134 53.855 54.000 -0.018 0.000 0.844 102 D CB 1.243 42.034 40.800 -0.016 0.000 1.059 102 D HN 0.414 nan 8.370 nan 0.000 0.493 103 L N 3.518 124.729 121.223 -0.020 0.000 3.017 103 L HA 0.221 4.561 4.340 0.000 0.000 0.255 103 L C 1.559 178.421 176.870 -0.013 0.000 1.247 103 L CA -0.203 54.622 54.840 -0.025 0.000 1.038 103 L CB 0.246 42.298 42.059 -0.012 0.000 1.380 103 L HN 0.327 nan 8.230 nan 0.000 0.548 104 E N 0.192 120.385 120.200 -0.012 0.000 2.401 104 E HA -0.157 4.193 4.350 0.000 0.000 0.199 104 E C 0.417 177.011 176.600 -0.010 0.000 1.023 104 E CA 0.575 56.970 56.400 -0.007 0.000 0.859 104 E CB 0.170 29.866 29.700 -0.007 0.000 0.780 104 E HN 0.321 nan 8.360 nan 0.000 0.523 105 D N 0.592 120.981 120.400 -0.018 0.000 2.313 105 D HA 0.018 4.658 4.640 0.000 0.000 0.239 105 D C 0.470 176.759 176.300 -0.019 0.000 1.142 105 D CA 0.003 53.990 54.000 -0.021 0.000 0.847 105 D CB 0.931 41.713 40.800 -0.030 0.000 1.082 105 D HN -0.009 nan 8.370 nan 0.000 0.480 106 E N 2.699 122.892 120.200 -0.012 0.000 2.070 106 E HA -0.230 4.120 4.350 0.000 0.000 0.197 106 E C 1.490 178.082 176.600 -0.013 0.000 1.004 106 E CA 1.271 57.667 56.400 -0.007 0.000 0.805 106 E CB 0.247 29.944 29.700 -0.005 0.000 0.744 106 E HN 0.490 nan 8.360 nan 0.000 0.451 107 K N 0.529 120.917 120.400 -0.020 0.000 2.057 107 K HA -0.157 4.163 4.320 0.000 0.000 0.207 107 K C 2.316 178.893 176.600 -0.038 0.000 1.049 107 K CA 1.021 57.292 56.287 -0.026 0.000 0.931 107 K CB -0.139 32.342 32.500 -0.030 0.000 0.714 107 K HN 0.012 nan 8.250 nan 0.000 0.440 108 R N 1.487 121.959 120.500 -0.047 0.000 2.062 108 R HA -0.172 4.168 4.340 0.000 0.000 0.231 108 R C 2.283 178.539 176.300 -0.073 0.000 1.136 108 R CA 1.762 57.821 56.100 -0.068 0.000 0.948 108 R CB -0.110 30.146 30.300 -0.074 0.000 0.845 108 R HN 0.231 nan 8.270 nan 0.000 0.430 109 E N -0.088 120.078 120.200 -0.056 0.000 2.085 109 E HA -0.232 4.118 4.350 0.000 0.000 0.194 109 E C 1.741 178.338 176.600 -0.005 0.000 0.994 109 E CA 1.363 57.739 56.400 -0.040 0.000 0.801 109 E CB -0.123 29.578 29.700 0.001 0.000 0.743 109 E HN 0.468 nan 8.360 nan 0.000 0.453 110 A N 1.281 124.099 122.820 -0.003 0.000 1.865 110 A HA -0.216 4.104 4.320 0.000 0.000 0.217 110 A C 2.221 179.809 177.584 0.006 0.000 1.191 110 A CA 1.732 53.774 52.037 0.009 0.000 0.623 110 A CB -0.569 18.431 19.000 0.000 0.000 0.826 110 A HN 0.209 nan 8.150 nan 0.000 0.444 111 R N -0.911 119.579 120.500 -0.017 0.000 2.081 111 R HA -0.049 4.291 4.340 0.000 0.000 0.235 111 R C 2.192 178.481 176.300 -0.019 0.000 1.131 111 R CA 1.398 57.485 56.100 -0.021 0.000 0.960 111 R CB -0.509 29.765 30.300 -0.043 0.000 0.856 111 R HN 0.540 nan 8.270 nan 0.000 0.436 112 L N 0.615 121.804 121.223 -0.057 0.000 1.990 112 L HA -0.263 4.077 4.340 0.000 0.000 0.213 112 L C 2.280 179.212 176.870 0.103 0.000 1.072 112 L CA 1.695 56.476 54.840 -0.099 0.000 0.755 112 L CB -0.289 41.535 42.059 -0.392 0.000 0.889 112 L HN 0.280 nan 8.230 nan 0.000 0.432 113 E N -0.358 119.946 120.200 0.173 0.000 2.031 113 E HA -0.132 4.218 4.350 0.000 0.000 0.193 113 E C 1.143 177.810 176.600 0.112 0.000 0.994 113 E CA 0.860 57.390 56.400 0.217 0.000 0.800 113 E CB -0.069 29.731 29.700 0.167 0.000 0.752 113 E HN 0.509 nan 8.360 nan 0.000 0.447 114 S N 0.975 116.715 115.700 0.066 0.000 2.540 114 S HA -0.165 4.305 4.470 0.000 0.000 0.272 114 S C 0.792 175.419 174.600 0.044 0.000 1.357 114 S CA 0.635 58.860 58.200 0.042 0.000 1.011 114 S CB 0.604 63.819 63.200 0.025 0.000 0.852 114 S HN 0.415 nan 8.310 nan 0.000 0.535 115 E N -0.608 119.610 120.200 0.031 0.000 2.526 115 E HA 0.198 4.548 4.350 0.000 0.000 0.208 115 E C -0.166 176.446 176.600 0.020 0.000 0.997 115 E CA -0.264 56.153 56.400 0.028 0.000 0.961 115 E CB 0.160 29.874 29.700 0.022 0.000 1.030 115 E HN 0.643 nan 8.360 nan 0.000 0.483 116 D N 0.413 120.823 120.400 0.017 0.000 2.433 116 D HA 0.123 4.763 4.640 0.000 0.000 0.211 116 D C -0.426 175.881 176.300 0.010 0.000 1.114 116 D CA 0.208 54.215 54.000 0.012 0.000 0.837 116 D CB 0.699 41.505 40.800 0.010 0.000 0.984 116 D HN 0.143 nan 8.370 nan 0.000 0.505 117 D N 0.139 120.545 120.400 0.011 0.000 2.602 117 D HA 0.236 4.876 4.640 0.000 0.000 0.236 117 D C -1.091 175.212 176.300 0.004 0.000 1.209 117 D CA -0.347 53.656 54.000 0.005 0.000 0.831 117 D CB 2.476 43.276 40.800 0.000 0.000 1.478 117 D HN -0.099 nan 8.370 nan 0.000 0.438 118 S N 0.170 115.868 115.700 -0.004 0.000 2.542 118 S HA 0.901 5.371 4.470 0.000 0.000 0.293 118 S C -0.414 174.167 174.600 -0.031 0.000 1.089 118 S CA -0.754 57.439 58.200 -0.011 0.000 0.961 118 S CB 1.962 65.160 63.200 -0.004 0.000 1.062 118 S HN 0.586 nan 8.310 nan 0.000 0.483 119 A N 0.000 122.790 122.820 -0.051 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 51.994 52.037 -0.072 0.000 0.836 119 A CB 0.000 18.940 19.000 -0.100 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486