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 1s72_1_T 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 1.483 121.882 120.400 -0.001 0.000 2.379 2 K HA 0.139 4.459 4.320 0.000 0.000 0.194 2 K C 0.044 176.644 176.600 -0.001 0.000 1.031 2 K CA -0.092 56.195 56.287 -0.001 0.000 1.037 2 K CB 0.041 32.541 32.500 -0.000 0.000 0.824 2 K HN 0.670 nan 8.250 nan 0.000 0.516 3 Q N 1.954 121.753 119.800 -0.001 0.000 2.293 3 Q HA 0.087 4.427 4.340 0.000 0.000 0.263 3 Q C -2.035 173.964 176.000 -0.002 0.000 1.002 3 Q CA -1.842 53.960 55.803 -0.001 0.000 0.910 3 Q CB 1.038 29.775 28.738 -0.001 0.000 1.185 3 Q HN -0.007 nan 8.270 nan 0.000 0.401 4 P HA -0.232 nan 4.420 nan 0.000 0.216 4 P C 0.321 177.619 177.300 -0.003 0.000 1.154 4 P CA 1.311 64.410 63.100 -0.002 0.000 0.865 4 P CB 0.322 32.021 31.700 -0.001 0.000 0.789 5 D N -0.807 119.592 120.400 -0.002 0.000 2.097 5 D HA -0.138 4.502 4.640 0.000 0.000 0.195 5 D C 1.846 178.144 176.300 -0.004 0.000 0.989 5 D CA 1.172 55.170 54.000 -0.003 0.000 0.827 5 D CB -0.427 40.372 40.800 -0.002 0.000 0.966 5 D HN 0.189 nan 8.370 nan 0.000 0.456 6 K N 0.075 120.473 120.400 -0.003 0.000 2.148 6 K HA -0.089 4.231 4.320 0.000 0.000 0.204 6 K C 2.122 178.719 176.600 -0.006 0.000 1.050 6 K CA 0.653 56.938 56.287 -0.004 0.000 0.942 6 K CB 0.068 32.566 32.500 -0.003 0.000 0.724 6 K HN 0.135 nan 8.250 nan 0.000 0.446 7 Q N 0.728 120.525 119.800 -0.005 0.000 2.020 7 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 7 Q C 2.100 178.095 176.000 -0.008 0.000 0.982 7 Q CA 1.490 57.289 55.803 -0.007 0.000 0.838 7 Q CB -0.139 28.596 28.738 -0.005 0.000 0.899 7 Q HN 0.308 nan 8.270 nan 0.000 0.423 8 R N 0.572 121.068 120.500 -0.007 0.000 2.096 8 R HA -0.122 4.218 4.340 0.000 0.000 0.235 8 R C 2.363 178.657 176.300 -0.010 0.000 1.127 8 R CA 1.345 57.441 56.100 -0.008 0.000 0.968 8 R CB -0.227 30.070 30.300 -0.006 0.000 0.861 8 R HN 0.170 nan 8.270 nan 0.000 0.440 9 K N 1.132 121.527 120.400 -0.009 0.000 2.002 9 K HA -0.140 4.180 4.320 0.000 0.000 0.209 9 K C 2.159 178.751 176.600 -0.013 0.000 1.048 9 K CA 1.999 58.280 56.287 -0.010 0.000 0.930 9 K CB -0.084 32.411 32.500 -0.007 0.000 0.714 9 K HN 0.172 nan 8.250 nan 0.000 0.438 10 S N 0.117 115.809 115.700 -0.013 0.000 2.442 10 S HA -0.162 4.308 4.470 0.000 0.000 0.236 10 S C 1.863 176.448 174.600 -0.025 0.000 1.007 10 S CA 0.987 59.176 58.200 -0.018 0.000 0.965 10 S CB -0.182 63.009 63.200 -0.016 0.000 0.773 10 S HN 0.430 nan 8.310 nan 0.000 0.504 11 Q N 0.439 120.225 119.800 -0.022 0.000 2.163 11 Q HA 0.192 4.532 4.340 0.000 0.000 0.198 11 Q C 2.438 178.421 176.000 -0.028 0.000 0.954 11 Q CA 0.616 56.403 55.803 -0.026 0.000 0.851 11 Q CB -0.052 28.674 28.738 -0.020 0.000 0.928 11 Q HN 0.511 nan 8.270 nan 0.000 0.459 12 R N 0.187 120.674 120.500 -0.022 0.000 2.193 12 R HA 0.050 4.390 4.340 0.000 0.000 0.213 12 R C 1.286 177.572 176.300 -0.023 0.000 1.055 12 R CA 0.682 56.770 56.100 -0.021 0.000 0.995 12 R CB 0.321 30.612 30.300 -0.015 0.000 0.893 12 R HN 0.063 nan 8.270 nan 0.000 0.459 13 R N -0.429 120.057 120.500 -0.023 0.000 2.437 13 R HA 0.274 4.614 4.340 0.000 0.000 0.257 13 R C -0.049 176.234 176.300 -0.029 0.000 0.927 13 R CA -0.190 55.897 56.100 -0.022 0.000 1.078 13 R CB 1.100 31.392 30.300 -0.014 0.000 1.161 13 R HN -0.021 nan 8.270 nan 0.000 0.529 14 A N 3.128 125.922 122.820 -0.043 0.000 2.540 14 A HA 0.182 4.502 4.320 0.000 0.000 0.239 14 A C -2.089 175.453 177.584 -0.070 0.000 1.061 14 A CA -0.793 51.205 52.037 -0.066 0.000 0.758 14 A CB -0.111 18.836 19.000 -0.089 0.000 0.991 14 A HN -0.048 nan 8.150 nan 0.000 0.502 15 P HA 0.079 nan 4.420 nan 0.000 0.270 15 P C 1.180 178.445 177.300 -0.058 0.000 1.223 15 P CA -0.435 62.656 63.100 -0.015 0.000 0.785 15 P CB 0.415 32.165 31.700 0.084 0.000 0.923 16 L N 1.312 122.534 121.223 -0.003 0.000 2.034 16 L HA -0.279 4.061 4.340 0.000 0.000 0.217 16 L C 2.384 179.181 176.870 -0.122 0.000 1.077 16 L CA 1.850 56.656 54.840 -0.057 0.000 0.769 16 L CB -0.913 41.137 42.059 -0.014 0.000 0.890 16 L HN 0.673 nan 8.230 nan 0.000 0.435 17 H N -0.932 118.093 119.070 -0.075 0.000 2.559 17 H HA -0.051 4.505 4.556 0.000 0.000 0.273 17 H C 1.354 176.704 175.328 0.037 0.000 1.000 17 H CA 0.830 56.886 56.048 0.013 0.000 1.195 17 H CB -0.169 29.650 29.762 0.094 0.000 1.368 17 H HN 0.504 nan 8.280 nan 0.000 0.592 18 E N 0.646 120.516 120.200 -0.550 0.000 2.479 18 E HA 0.102 4.452 4.350 0.000 0.000 0.193 18 E C 1.621 178.099 176.600 -0.204 0.000 1.049 18 E CA -0.248 55.913 56.400 -0.399 0.000 0.870 18 E CB 0.395 29.852 29.700 -0.404 0.000 0.944 18 E HN 0.441 nan 8.360 nan 0.000 0.492 19 R N -0.263 120.098 120.500 -0.232 0.000 2.276 19 R HA 0.058 4.398 4.340 0.000 0.000 0.196 19 R C 1.541 177.747 176.300 -0.158 0.000 0.961 19 R CA 0.164 56.152 56.100 -0.186 0.000 1.024 19 R CB 0.124 30.307 30.300 -0.195 0.000 0.940 19 R HN 0.238 nan 8.270 nan 0.000 0.480 20 H N 2.039 121.085 119.070 -0.041 0.000 2.387 20 H HA -0.128 4.428 4.556 0.000 0.000 0.299 20 H C 1.761 177.072 175.328 -0.028 0.000 1.099 20 H CA 1.521 57.554 56.048 -0.025 0.000 1.315 20 H CB 0.113 29.867 29.762 -0.013 0.000 1.380 20 H HN 0.275 nan 8.280 nan 0.000 0.513 21 K N 1.045 121.490 120.400 0.075 0.000 2.442 21 K HA -0.105 4.215 4.320 0.000 0.000 0.198 21 K C 1.431 178.037 176.600 0.009 0.000 1.042 21 K CA 1.067 57.373 56.287 0.032 0.000 0.958 21 K CB -0.024 32.483 32.500 0.010 0.000 0.766 21 K HN 0.333 nan 8.250 nan 0.000 0.474 22 Q N 1.086 120.883 119.800 -0.006 0.000 2.392 22 Q HA 0.028 4.368 4.340 0.000 0.000 0.203 22 Q C 0.701 176.700 176.000 -0.003 0.000 0.917 22 Q CA 0.478 56.274 55.803 -0.012 0.000 0.939 22 Q CB 0.854 29.574 28.738 -0.030 0.000 1.063 22 Q HN 0.340 nan 8.270 nan 0.000 0.516 23 V N -2.015 117.905 119.914 0.011 0.000 2.843 23 V HA 0.398 4.518 4.120 0.000 0.000 0.366 23 V C -0.186 175.921 176.094 0.022 0.000 1.283 23 V CA -0.650 61.660 62.300 0.017 0.000 1.303 23 V CB -0.179 31.657 31.823 0.022 0.000 1.418 23 V HN 0.053 nan 8.190 nan 0.000 0.598 24 R N 1.249 121.759 120.500 0.017 0.000 2.536 24 R HA 0.911 5.251 4.340 0.000 0.000 0.279 24 R C -0.192 176.113 176.300 0.008 0.000 1.001 24 R CA 0.183 56.291 56.100 0.012 0.000 1.027 24 R CB 2.069 32.376 30.300 0.011 0.000 1.096 24 R HN 0.593 nan 8.270 nan 0.000 0.502 25 A N 0.947 123.770 122.820 0.006 0.000 2.498 25 A HA 0.426 4.746 4.320 0.000 0.000 0.298 25 A C -0.468 177.120 177.584 0.008 0.000 1.075 25 A CA -0.616 51.425 52.037 0.007 0.000 0.714 25 A CB 1.895 20.899 19.000 0.007 0.000 1.299 25 A HN 0.559 nan 8.150 nan 0.000 0.407 26 T N 1.033 115.594 114.554 0.011 0.000 2.903 26 T HA 0.432 4.782 4.350 0.000 0.000 0.314 26 T C 0.065 174.775 174.700 0.017 0.000 1.078 26 T CA 0.311 62.419 62.100 0.014 0.000 1.114 26 T CB -0.386 68.491 68.868 0.015 0.000 0.987 26 T HN 0.397 nan 8.240 nan 0.000 0.548 27 L N 3.023 124.260 121.223 0.022 0.000 2.375 27 L HA 0.438 4.778 4.340 0.000 0.000 0.268 27 L C 1.009 177.899 176.870 0.033 0.000 1.058 27 L CA -0.974 53.885 54.840 0.031 0.000 0.803 27 L CB 1.585 43.671 42.059 0.045 0.000 1.212 27 L HN 0.758 nan 8.230 nan 0.000 0.451 28 S N 0.690 116.412 115.700 0.037 0.000 2.584 28 S HA 0.166 4.636 4.470 0.000 0.000 0.270 28 S C 1.150 175.771 174.600 0.034 0.000 1.346 28 S CA -0.123 58.097 58.200 0.032 0.000 1.018 28 S CB 1.279 64.499 63.200 0.033 0.000 0.899 28 S HN 0.727 nan 8.310 nan 0.000 0.542 29 A N 1.512 124.347 122.820 0.026 0.000 1.927 29 A HA -0.191 4.129 4.320 0.000 0.000 0.220 29 A C 1.869 179.466 177.584 0.023 0.000 1.185 29 A CA 2.001 54.051 52.037 0.022 0.000 0.639 29 A CB -1.132 17.878 19.000 0.015 0.000 0.820 29 A HN 0.913 nan 8.150 nan 0.000 0.451 30 D N -0.011 120.403 120.400 0.023 0.000 2.084 30 D HA -0.129 4.511 4.640 0.000 0.000 0.194 30 D C 1.998 178.316 176.300 0.031 0.000 0.990 30 D CA 1.345 55.356 54.000 0.018 0.000 0.826 30 D CB -0.417 40.394 40.800 0.018 0.000 0.971 30 D HN 0.479 nan 8.370 nan 0.000 0.453 31 L N 0.533 121.798 121.223 0.069 0.000 2.083 31 L HA -0.124 4.216 4.340 0.000 0.000 0.209 31 L C 2.664 179.627 176.870 0.156 0.000 1.083 31 L CA 0.949 55.877 54.840 0.147 0.000 0.752 31 L CB -0.251 41.901 42.059 0.154 0.000 0.899 31 L HN -0.043 nan 8.230 nan 0.000 0.433 32 R N -0.051 120.503 120.500 0.090 0.000 2.073 32 R HA -0.221 4.119 4.340 0.000 0.000 0.234 32 R C 2.258 178.592 176.300 0.056 0.000 1.134 32 R CA 1.675 57.821 56.100 0.076 0.000 0.952 32 R CB -0.313 30.015 30.300 0.046 0.000 0.850 32 R HN 0.220 nan 8.270 nan 0.000 0.433 33 E N 1.207 121.421 120.200 0.023 0.000 2.051 33 E HA -0.225 4.125 4.350 0.000 0.000 0.192 33 E C 1.787 178.356 176.600 -0.052 0.000 0.991 33 E CA 1.635 58.030 56.400 -0.009 0.000 0.799 33 E CB -0.065 29.625 29.700 -0.017 0.000 0.748 33 E HN 0.302 nan 8.360 nan 0.000 0.449 34 E N -1.520 118.623 120.200 -0.096 0.000 2.077 34 E HA -0.194 4.156 4.350 0.000 0.000 0.193 34 E C 1.048 177.387 176.600 -0.435 0.000 0.989 34 E CA 1.301 57.517 56.400 -0.307 0.000 0.800 34 E CB -0.065 29.361 29.700 -0.456 0.000 0.746 34 E HN 0.465 nan 8.360 nan 0.000 0.452 35 Y N -1.543 118.757 120.300 -0.000 0.000 2.481 35 Y HA 0.313 4.863 4.550 0.000 0.000 0.247 35 Y C 1.042 176.941 175.900 -0.001 0.000 1.151 35 Y CA 0.135 58.235 58.100 -0.001 0.000 1.238 35 Y CB 1.521 39.980 38.460 -0.002 0.000 1.179 35 Y HN 0.130 nan 8.280 nan 0.000 0.524 36 G N 1.323 110.189 108.800 0.110 0.000 2.272 36 G HA2 -0.247 3.713 3.960 0.000 0.000 0.280 36 G HA3 -0.247 3.713 3.960 0.000 0.000 0.280 36 G C -0.333 174.610 174.900 0.072 0.000 1.067 36 G CA -0.011 45.130 45.100 0.070 0.000 0.902 36 G HN 0.399 nan 8.290 nan 0.000 0.500 37 Q N -1.928 117.922 119.800 0.082 0.000 2.345 37 Q HA 0.508 4.848 4.340 0.000 0.000 0.275 37 Q C 0.910 176.938 176.000 0.047 0.000 1.063 37 Q CA -0.976 54.861 55.803 0.056 0.000 0.819 37 Q CB 1.664 30.431 28.738 0.049 0.000 1.356 37 Q HN 0.223 nan 8.270 nan 0.000 0.418 38 R N 1.277 121.796 120.500 0.031 0.000 2.161 38 R HA 0.054 4.394 4.340 0.000 0.000 0.213 38 R C 0.078 176.391 176.300 0.022 0.000 1.055 38 R CA 1.071 57.187 56.100 0.026 0.000 0.996 38 R CB 0.449 30.760 30.300 0.020 0.000 0.901 38 R HN 0.704 nan 8.270 nan 0.000 0.456 39 N N -1.424 117.285 118.700 0.016 0.000 2.853 39 N HA 0.311 5.051 4.740 0.000 0.000 0.258 39 N C -1.752 173.756 175.510 -0.004 0.000 1.444 39 N CA -0.832 52.223 53.050 0.009 0.000 0.837 39 N CB 2.102 40.593 38.487 0.008 0.000 1.489 39 N HN -0.109 nan 8.380 nan 0.000 0.529 40 V N -0.491 119.416 119.914 -0.011 0.000 3.188 40 V HA 0.426 4.546 4.120 0.000 0.000 0.305 40 V C -1.006 175.077 176.094 -0.020 0.000 1.232 40 V CA -0.964 61.318 62.300 -0.029 0.000 1.043 40 V CB 2.495 34.286 31.823 -0.055 0.000 1.068 40 V HN 0.785 nan 8.190 nan 0.000 0.439 41 R N 2.969 123.453 120.500 -0.026 0.000 2.242 41 R HA 0.436 4.776 4.340 0.000 0.000 0.334 41 R C -0.924 175.370 176.300 -0.010 0.000 1.071 41 R CA -0.300 55.797 56.100 -0.005 0.000 0.922 41 R CB 0.628 30.925 30.300 -0.005 0.000 1.023 41 R HN 0.624 nan 8.270 nan 0.000 0.458 42 V N 5.669 125.583 119.914 0.001 0.000 2.584 42 V HA -0.083 4.037 4.120 0.000 0.000 0.303 42 V C 0.703 176.797 176.094 0.000 0.000 1.035 42 V CA 0.619 62.917 62.300 -0.002 0.000 1.172 42 V CB 0.133 31.959 31.823 0.004 0.000 0.896 42 V HN 0.830 nan 8.190 nan 0.000 0.486 43 N N 2.989 121.683 118.700 -0.010 0.000 2.459 43 N HA 0.470 5.210 4.740 0.000 0.000 0.288 43 N C 0.806 176.311 175.510 -0.009 0.000 1.186 43 N CA -0.205 52.839 53.050 -0.010 0.000 0.917 43 N CB 2.013 40.486 38.487 -0.023 0.000 1.219 43 N HN 0.670 nan 8.380 nan 0.000 0.525 44 A N 0.347 123.161 122.820 -0.009 0.000 2.264 44 A HA 0.067 4.387 4.320 0.000 0.000 0.207 44 A C 1.452 179.030 177.584 -0.008 0.000 1.196 44 A CA 1.222 53.252 52.037 -0.011 0.000 0.778 44 A CB -0.623 18.367 19.000 -0.016 0.000 0.779 44 A HN 0.762 nan 8.150 nan 0.000 0.483 45 G N -1.039 107.755 108.800 -0.010 0.000 2.748 45 G HA2 0.142 4.102 3.960 0.000 0.000 0.204 45 G HA3 0.142 4.102 3.960 0.000 0.000 0.204 45 G C 0.018 174.915 174.900 -0.006 0.000 1.095 45 G CA -0.028 45.067 45.100 -0.008 0.000 0.775 45 G HN 0.401 nan 8.290 nan 0.000 0.531 46 D N 1.052 121.447 120.400 -0.008 0.000 2.390 46 D HA 0.264 4.904 4.640 0.000 0.000 0.236 46 D C -0.005 176.296 176.300 0.001 0.000 1.189 46 D CA 0.748 54.745 54.000 -0.005 0.000 0.887 46 D CB 0.788 41.582 40.800 -0.010 0.000 1.198 46 D HN -0.114 nan 8.370 nan 0.000 0.444 47 T N 0.480 115.038 114.554 0.005 0.000 2.859 47 T HA 0.526 4.876 4.350 0.000 0.000 0.281 47 T C -0.284 174.422 174.700 0.010 0.000 1.005 47 T CA -0.524 61.581 62.100 0.009 0.000 1.025 47 T CB 1.523 70.398 68.868 0.012 0.000 0.977 47 T HN 0.031 nan 8.240 nan 0.000 0.458 48 V N 2.592 122.512 119.914 0.010 0.000 3.130 48 V HA 0.602 4.722 4.120 0.000 0.000 0.310 48 V C -1.337 174.767 176.094 0.016 0.000 1.158 48 V CA -1.000 61.307 62.300 0.012 0.000 1.029 48 V CB 2.521 34.349 31.823 0.007 0.000 1.057 48 V HN 1.006 nan 8.190 nan 0.000 0.436 49 E N 1.801 122.013 120.200 0.019 0.000 2.224 49 E HA 0.648 4.998 4.350 0.000 0.000 0.265 49 E C -1.493 175.124 176.600 0.029 0.000 0.878 49 E CA -0.749 55.666 56.400 0.025 0.000 0.759 49 E CB 2.048 31.764 29.700 0.026 0.000 1.164 49 E HN 0.276 nan 8.360 nan 0.000 0.414 50 V N 4.997 124.934 119.914 0.040 0.000 2.479 50 V HA 0.008 4.128 4.120 0.000 0.000 0.281 50 V C 0.831 176.955 176.094 0.050 0.000 1.031 50 V CA 0.078 62.408 62.300 0.050 0.000 1.038 50 V CB 0.323 32.197 31.823 0.086 0.000 0.981 50 V HN 0.789 nan 8.190 nan 0.000 0.478 51 L N 4.318 125.566 121.223 0.041 0.000 2.664 51 L HA 0.309 4.649 4.340 0.000 0.000 0.233 51 L C 1.853 178.744 176.870 0.036 0.000 1.113 51 L CA 0.110 54.971 54.840 0.035 0.000 0.896 51 L CB -0.027 42.048 42.059 0.026 0.000 1.163 51 L HN 0.559 nan 8.230 nan 0.000 0.497 52 R N -0.375 120.152 120.500 0.046 0.000 2.663 52 R HA 0.268 4.608 4.340 0.000 0.000 0.199 52 R C 1.113 177.447 176.300 0.057 0.000 0.870 52 R CA 0.676 56.802 56.100 0.043 0.000 1.040 52 R CB -0.125 30.195 30.300 0.033 0.000 1.524 52 R HN 0.197 nan 8.270 nan 0.000 0.643 53 G N 1.141 109.995 108.800 0.090 0.000 2.418 53 G HA2 -0.105 3.855 3.960 0.000 0.000 0.276 53 G HA3 -0.105 3.855 3.960 0.000 0.000 0.276 53 G C 0.339 175.298 174.900 0.097 0.000 1.442 53 G CA 0.072 45.247 45.100 0.124 0.000 1.066 53 G HN 0.013 nan 8.290 nan 0.000 0.553 54 D N -0.851 119.604 120.400 0.093 0.000 2.317 54 D HA 0.004 4.644 4.640 0.000 0.000 0.211 54 D C 1.770 177.935 176.300 -0.226 0.000 0.966 54 D CA 0.617 54.553 54.000 -0.106 0.000 0.876 54 D CB -0.016 40.646 40.800 -0.230 0.000 0.927 54 D HN 0.236 nan 8.370 nan 0.000 0.519 55 F N 0.871 120.817 119.950 -0.007 0.000 2.732 55 F HA 0.315 4.842 4.527 0.000 0.000 0.303 55 F C 1.202 177.000 175.800 -0.004 0.000 1.110 55 F CA -0.582 57.414 58.000 -0.007 0.000 1.355 55 F CB -0.483 38.512 39.000 -0.009 0.000 1.081 55 F HN -0.237 nan 8.300 nan 0.000 0.565 56 A N 0.384 123.276 122.820 0.121 0.000 2.565 56 A HA 0.372 4.692 4.320 0.000 0.000 0.237 56 A C 1.563 179.181 177.584 0.057 0.000 1.053 56 A CA 1.080 53.163 52.037 0.078 0.000 0.755 56 A CB -0.661 18.365 19.000 0.044 0.000 0.980 56 A HN 0.916 nan 8.150 nan 0.000 0.506 57 G N 1.577 110.409 108.800 0.054 0.000 2.349 57 G HA2 -0.188 3.772 3.960 0.000 0.000 0.213 57 G HA3 -0.188 3.772 3.960 0.000 0.000 0.213 57 G C 0.220 175.150 174.900 0.049 0.000 1.044 57 G CA 0.313 45.437 45.100 0.041 0.000 0.633 57 G HN 0.861 nan 8.290 nan 0.000 0.506 58 E N 1.023 121.269 120.200 0.076 0.000 2.392 58 E HA 0.551 4.901 4.350 0.000 0.000 0.259 58 E C -0.066 176.570 176.600 0.061 0.000 1.108 58 E CA 0.126 56.573 56.400 0.079 0.000 0.916 58 E CB 0.855 30.634 29.700 0.132 0.000 0.989 58 E HN 0.469 nan 8.360 nan 0.000 0.432 59 E N -0.584 119.644 120.200 0.047 0.000 2.343 59 E HA 0.655 5.005 4.350 0.000 0.000 0.270 59 E C -0.790 175.826 176.600 0.027 0.000 0.895 59 E CA -0.744 55.676 56.400 0.033 0.000 0.767 59 E CB 2.147 31.863 29.700 0.027 0.000 1.248 59 E HN 0.568 nan 8.360 nan 0.000 0.440 60 G N 1.014 109.825 108.800 0.018 0.000 2.451 60 G HA2 0.163 4.123 3.960 0.000 0.000 0.292 60 G HA3 0.163 4.123 3.960 0.000 0.000 0.292 60 G C -1.629 173.276 174.900 0.008 0.000 1.427 60 G CA -0.801 44.306 45.100 0.012 0.000 0.792 60 G HN 0.497 nan 8.290 nan 0.000 0.498 61 E N -0.132 120.073 120.200 0.007 0.000 2.301 61 E HA 0.477 4.827 4.350 0.000 0.000 0.275 61 E C -0.177 176.426 176.600 0.006 0.000 1.030 61 E CA -0.633 55.771 56.400 0.007 0.000 0.852 61 E CB 1.465 31.169 29.700 0.007 0.000 1.060 61 E HN 0.251 nan 8.360 nan 0.000 0.401 62 V N 6.554 126.472 119.914 0.006 0.000 2.446 62 V HA -0.040 4.080 4.120 0.000 0.000 0.276 62 V C 1.109 177.209 176.094 0.010 0.000 1.030 62 V CA -0.086 62.220 62.300 0.009 0.000 1.033 62 V CB 0.552 32.378 31.823 0.005 0.000 0.993 62 V HN 0.757 nan 8.190 nan 0.000 0.477 63 I N 3.331 123.916 120.570 0.024 0.000 3.035 63 I HA 0.169 4.339 4.170 0.000 0.000 0.271 63 I C 0.828 176.937 176.117 -0.013 0.000 1.190 63 I CA 0.814 62.125 61.300 0.018 0.000 1.472 63 I CB -0.752 37.275 38.000 0.045 0.000 1.116 63 I HN 0.764 nan 8.210 nan 0.000 0.443 64 N N -0.701 117.981 118.700 -0.031 0.000 2.745 64 N HA 0.419 5.159 4.740 0.000 0.000 0.256 64 N C -1.671 173.774 175.510 -0.109 0.000 1.268 64 N CA -0.274 52.702 53.050 -0.123 0.000 0.887 64 N CB 2.197 40.496 38.487 -0.313 0.000 1.575 64 N HN -0.273 nan 8.380 nan 0.000 0.496 65 V N 1.886 121.740 119.914 -0.098 0.000 2.482 65 V HA 0.373 4.493 4.120 0.000 0.000 0.295 65 V C -1.127 174.924 176.094 -0.071 0.000 1.026 65 V CA -0.810 61.455 62.300 -0.058 0.000 0.856 65 V CB 1.470 33.284 31.823 -0.015 0.000 1.001 65 V HN 0.695 nan 8.190 nan 0.000 0.424 66 D N 4.422 124.778 120.400 -0.072 0.000 2.373 66 D HA 0.339 4.979 4.640 0.000 0.000 0.227 66 D C 0.844 177.116 176.300 -0.047 0.000 1.091 66 D CA -0.314 53.647 54.000 -0.065 0.000 0.840 66 D CB 1.861 42.623 40.800 -0.063 0.000 1.060 66 D HN 0.411 nan 8.370 nan 0.000 0.502 67 L N 2.987 124.175 121.223 -0.060 0.000 2.056 67 L HA -0.112 4.228 4.340 0.000 0.000 0.207 67 L C 2.139 178.965 176.870 -0.073 0.000 1.078 67 L CA 0.751 55.539 54.840 -0.085 0.000 0.749 67 L CB -0.186 41.789 42.059 -0.139 0.000 0.901 67 L HN 0.515 nan 8.230 nan 0.000 0.433 68 D N 0.741 121.107 120.400 -0.058 0.000 2.104 68 D HA -0.208 4.432 4.640 0.000 0.000 0.194 68 D C 1.777 178.057 176.300 -0.033 0.000 0.994 68 D CA 1.435 55.408 54.000 -0.045 0.000 0.830 68 D CB 0.195 40.975 40.800 -0.034 0.000 0.959 68 D HN 0.247 nan 8.370 nan 0.000 0.452 69 K N -0.189 120.197 120.400 -0.024 0.000 2.444 69 K HA 0.276 4.596 4.320 0.000 0.000 0.193 69 K C 0.548 177.142 176.600 -0.010 0.000 1.024 69 K CA 0.452 56.732 56.287 -0.011 0.000 1.077 69 K CB 0.470 32.973 32.500 0.004 0.000 0.833 69 K HN 0.138 nan 8.250 nan 0.000 0.517 70 A N 0.992 123.799 122.820 -0.021 0.000 2.466 70 A HA -0.153 4.167 4.320 0.000 0.000 0.295 70 A C -0.168 177.416 177.584 -0.001 0.000 1.465 70 A CA 0.549 52.575 52.037 -0.018 0.000 0.744 70 A CB -1.795 17.193 19.000 -0.020 0.000 1.098 70 A HN 0.088 nan 8.150 nan 0.000 0.402 71 V N 0.903 120.822 119.914 0.009 0.000 3.114 71 V HA 0.818 4.938 4.120 0.000 0.000 0.308 71 V C 0.119 176.245 176.094 0.054 0.000 1.168 71 V CA -0.138 62.183 62.300 0.034 0.000 1.015 71 V CB 2.388 34.243 31.823 0.054 0.000 1.050 71 V HN 1.120 nan 8.190 nan 0.000 0.433 72 I N -0.553 120.066 120.570 0.083 0.000 2.785 72 I HA 0.738 4.908 4.170 0.000 0.000 0.302 72 I C -1.263 174.993 176.117 0.232 0.000 1.069 72 I CA -0.725 60.638 61.300 0.106 0.000 1.045 72 I CB 2.458 40.483 38.000 0.043 0.000 1.236 72 I HN 0.548 nan 8.210 nan 0.000 0.429 73 H N 3.781 122.821 119.070 -0.050 0.000 2.504 73 H HA 0.639 5.195 4.556 0.000 0.000 0.322 73 H C -0.736 174.553 175.328 -0.065 0.000 1.055 73 H CA -0.787 55.222 56.048 -0.066 0.000 1.231 73 H CB 1.935 31.666 29.762 -0.052 0.000 1.417 73 H HN 0.420 nan 8.280 nan 0.000 0.472 74 V N 3.084 122.994 119.914 -0.006 0.000 2.435 74 V HA 0.112 4.232 4.120 0.000 0.000 0.290 74 V C 0.561 176.630 176.094 -0.043 0.000 1.030 74 V CA -1.040 61.244 62.300 -0.027 0.000 0.881 74 V CB 1.646 33.433 31.823 -0.059 0.000 0.983 74 V HN 0.778 nan 8.190 nan 0.000 0.445 75 E N 3.839 124.031 120.200 -0.012 0.000 2.502 75 E HA -0.070 4.280 4.350 0.000 0.000 0.261 75 E C 0.227 176.817 176.600 -0.017 0.000 0.974 75 E CA 0.606 57.001 56.400 -0.009 0.000 0.936 75 E CB 0.189 29.892 29.700 0.005 0.000 0.926 75 E HN 0.778 nan 8.360 nan 0.000 0.459 76 D N 1.417 121.809 120.400 -0.014 0.000 2.946 76 D HA -0.168 4.472 4.640 0.000 0.000 0.202 76 D C -0.491 175.809 176.300 0.000 0.000 1.068 76 D CA 1.021 55.026 54.000 0.008 0.000 1.011 76 D CB -1.069 39.751 40.800 0.033 0.000 1.105 76 D HN 0.249 nan 8.370 nan 0.000 0.425 77 V N 2.077 121.915 119.914 -0.127 0.000 2.222 77 V HA 0.360 4.481 4.120 0.000 0.000 0.253 77 V C 1.001 176.851 176.094 -0.408 0.000 1.210 77 V CA 0.664 62.709 62.300 -0.425 0.000 1.079 77 V CB 0.584 32.065 31.823 -0.570 0.000 1.265 77 V HN 0.319 nan 8.190 nan 0.000 0.494 78 T N 1.792 116.265 114.554 -0.135 0.000 2.858 78 T HA 0.839 5.189 4.350 0.000 0.000 0.285 78 T C -0.761 173.995 174.700 0.093 0.000 1.052 78 T CA -0.886 61.178 62.100 -0.059 0.000 1.009 78 T CB 2.063 70.920 68.868 -0.018 0.000 1.241 78 T HN 0.163 nan 8.240 nan 0.000 0.542 79 L N 0.527 121.777 121.223 0.044 0.000 2.354 79 L HA 0.632 4.972 4.340 0.000 0.000 0.269 79 L C -0.518 176.376 176.870 0.041 0.000 1.005 79 L CA -1.099 53.783 54.840 0.071 0.000 0.819 79 L CB 2.179 44.266 42.059 0.045 0.000 1.311 79 L HN 0.827 nan 8.230 nan 0.000 0.423 80 E N 3.136 123.360 120.200 0.041 0.000 2.044 80 E HA 0.206 4.556 4.350 0.000 0.000 0.282 80 E C -0.753 175.858 176.600 0.018 0.000 1.031 80 E CA -0.323 56.093 56.400 0.026 0.000 0.824 80 E CB 0.635 30.349 29.700 0.024 0.000 1.076 80 E HN 0.260 nan 8.360 nan 0.000 0.395 81 K N 2.445 122.853 120.400 0.014 0.000 2.132 81 K HA 0.110 4.430 4.320 0.000 0.000 0.240 81 K C 0.998 177.603 176.600 0.009 0.000 1.036 81 K CA 0.186 56.480 56.287 0.010 0.000 0.888 81 K CB 0.527 33.032 32.500 0.008 0.000 1.071 81 K HN 0.544 nan 8.250 nan 0.000 0.502 82 T N 1.084 115.643 114.554 0.007 0.000 2.708 82 T HA -0.164 4.186 4.350 0.000 0.000 0.266 82 T C 1.202 175.906 174.700 0.006 0.000 1.037 82 T CA 1.969 64.072 62.100 0.006 0.000 1.146 82 T CB -0.408 68.463 68.868 0.005 0.000 0.865 82 T HN 0.744 nan 8.240 nan 0.000 0.435 83 D N 0.784 121.187 120.400 0.006 0.000 2.392 83 D HA 0.182 4.822 4.640 0.000 0.000 0.228 83 D C 1.495 177.798 176.300 0.006 0.000 1.003 83 D CA 0.845 54.848 54.000 0.006 0.000 0.917 83 D CB -0.737 40.066 40.800 0.006 0.000 0.890 83 D HN 0.514 nan 8.370 nan 0.000 0.532 84 G N -0.211 108.594 108.800 0.007 0.000 2.213 84 G HA2 -0.336 3.624 3.960 0.000 0.000 0.236 84 G HA3 -0.336 3.624 3.960 0.000 0.000 0.236 84 G C 0.114 175.019 174.900 0.009 0.000 0.991 84 G CA 0.112 45.216 45.100 0.008 0.000 0.629 84 G HN 0.629 nan 8.290 nan 0.000 0.517 85 E N 0.701 120.906 120.200 0.009 0.000 2.422 85 E HA 0.434 4.784 4.350 0.000 0.000 0.260 85 E C -0.072 176.534 176.600 0.011 0.000 1.108 85 E CA -0.056 56.350 56.400 0.009 0.000 0.943 85 E CB 0.319 30.024 29.700 0.009 0.000 0.961 85 E HN 0.352 nan 8.360 nan 0.000 0.443 86 E N 2.468 122.674 120.200 0.010 0.000 2.145 86 E HA 0.291 4.641 4.350 0.000 0.000 0.262 86 E C -1.216 175.385 176.600 0.002 0.000 0.883 86 E CA -0.792 55.614 56.400 0.010 0.000 0.748 86 E CB 1.288 30.997 29.700 0.014 0.000 1.140 86 E HN 0.375 nan 8.360 nan 0.000 0.417 87 V N 1.985 121.894 119.914 -0.007 0.000 2.769 87 V HA 0.725 4.845 4.120 0.000 0.000 0.312 87 V C -2.465 173.584 176.094 -0.074 0.000 1.058 87 V CA -2.597 59.687 62.300 -0.026 0.000 0.952 87 V CB 1.384 33.195 31.823 -0.019 0.000 1.019 87 V HN 0.542 nan 8.190 nan 0.000 0.445 88 P HA 0.218 nan 4.420 nan 0.000 0.271 88 P C -1.028 176.062 177.300 -0.349 0.000 1.218 88 P CA -0.211 62.711 63.100 -0.297 0.000 0.780 88 P CB 0.839 32.245 31.700 -0.490 0.000 0.901 89 R N 4.163 124.437 120.500 -0.375 0.000 2.247 89 R HA 0.431 4.771 4.340 0.000 0.000 0.329 89 R C -2.538 173.557 176.300 -0.342 0.000 1.014 89 R CA -2.819 53.094 56.100 -0.312 0.000 0.907 89 R CB -0.792 29.306 30.300 -0.337 0.000 1.146 89 R HN 0.274 nan 8.270 nan 0.000 0.499 90 P HA -0.019 nan 4.420 nan 0.000 0.263 90 P C -0.867 176.372 177.300 -0.101 0.000 1.175 90 P CA 0.419 63.426 63.100 -0.156 0.000 0.761 90 P CB 0.481 32.148 31.700 -0.054 0.000 0.794 91 L N 2.290 123.476 121.223 -0.060 0.000 2.354 91 L HA 0.440 4.780 4.340 0.000 0.000 0.269 91 L C 0.304 177.169 176.870 -0.007 0.000 1.005 91 L CA -0.901 53.913 54.840 -0.044 0.000 0.819 91 L CB 1.986 44.006 42.059 -0.065 0.000 1.311 91 L HN 0.290 nan 8.230 nan 0.000 0.423 92 D N 0.782 121.181 120.400 -0.002 0.000 2.277 92 D HA 0.049 4.689 4.640 0.000 0.000 0.249 92 D C 1.144 177.447 176.300 0.006 0.000 1.134 92 D CA -0.139 53.864 54.000 0.005 0.000 0.863 92 D CB 1.987 42.791 40.800 0.006 0.000 1.143 92 D HN 0.740 nan 8.370 nan 0.000 0.458 93 T N 0.388 114.946 114.554 0.007 0.000 2.869 93 T HA -0.216 4.134 4.350 0.000 0.000 0.270 93 T C 1.795 176.500 174.700 0.009 0.000 1.082 93 T CA 1.452 63.557 62.100 0.008 0.000 1.123 93 T CB -0.107 68.766 68.868 0.009 0.000 0.856 93 T HN 0.276 nan 8.240 nan 0.000 0.499 94 S N 1.823 117.528 115.700 0.008 0.000 2.469 94 S HA -0.065 4.405 4.470 0.000 0.000 0.238 94 S C 1.421 176.029 174.600 0.012 0.000 0.998 94 S CA 0.731 58.936 58.200 0.009 0.000 0.957 94 S CB -0.593 62.612 63.200 0.008 0.000 0.764 94 S HN 0.590 nan 8.310 nan 0.000 0.514 95 N N 0.702 119.410 118.700 0.014 0.000 2.238 95 N HA 0.287 5.027 4.740 0.000 0.000 0.222 95 N C -0.789 174.733 175.510 0.020 0.000 1.133 95 N CA 0.063 53.125 53.050 0.019 0.000 0.854 95 N CB 1.185 39.687 38.487 0.025 0.000 1.041 95 N HN 0.193 nan 8.380 nan 0.000 0.510 96 V N 0.319 120.243 119.914 0.016 0.000 3.040 96 V HA 0.484 4.604 4.120 0.000 0.000 0.312 96 V C -0.464 175.639 176.094 0.015 0.000 1.115 96 V CA -0.947 61.362 62.300 0.015 0.000 0.998 96 V CB 3.498 35.327 31.823 0.009 0.000 1.042 96 V HN 0.043 nan 8.190 nan 0.000 0.433 97 R N 1.965 122.475 120.500 0.016 0.000 2.575 97 R HA 0.663 5.003 4.340 0.000 0.000 0.293 97 R C -1.954 174.355 176.300 0.016 0.000 0.983 97 R CA -0.446 55.663 56.100 0.016 0.000 0.887 97 R CB 2.066 32.377 30.300 0.019 0.000 1.184 97 R HN 0.492 nan 8.270 nan 0.000 0.445 98 V N 4.385 124.307 119.914 0.014 0.000 2.427 98 V HA 0.106 4.226 4.120 0.000 0.000 0.268 98 V C 1.375 177.481 176.094 0.021 0.000 1.046 98 V CA 0.231 62.539 62.300 0.013 0.000 0.970 98 V CB 1.079 32.905 31.823 0.005 0.000 1.001 98 V HN 1.026 nan 8.190 nan 0.000 0.476 99 T N -0.438 114.129 114.554 0.022 0.000 2.990 99 T HA 0.158 4.508 4.350 0.000 0.000 0.250 99 T C 0.326 175.045 174.700 0.032 0.000 1.041 99 T CA 0.081 62.197 62.100 0.027 0.000 1.010 99 T CB 0.418 69.300 68.868 0.024 0.000 1.003 99 T HN 0.589 nan 8.240 nan 0.000 0.499 100 D N 0.149 120.565 120.400 0.026 0.000 2.857 100 D HA 0.463 5.103 4.640 0.000 0.000 0.227 100 D C -1.436 174.874 176.300 0.015 0.000 1.192 100 D CA -0.532 53.484 54.000 0.027 0.000 0.857 100 D CB 2.510 43.323 40.800 0.022 0.000 1.645 100 D HN 0.194 nan 8.370 nan 0.000 0.482 101 L N 2.037 123.269 121.223 0.016 0.000 2.346 101 L HA 0.315 4.655 4.340 0.000 0.000 0.276 101 L C -0.040 176.824 176.870 -0.011 0.000 1.006 101 L CA -0.891 53.941 54.840 -0.013 0.000 0.817 101 L CB 2.007 44.037 42.059 -0.049 0.000 1.272 101 L HN 0.312 nan 8.230 nan 0.000 0.421 102 D N 4.052 124.439 120.400 -0.022 0.000 2.380 102 D HA 0.201 4.841 4.640 0.000 0.000 0.230 102 D C -0.010 176.273 176.300 -0.028 0.000 1.154 102 D CA -0.081 53.909 54.000 -0.017 0.000 0.859 102 D CB 1.038 41.828 40.800 -0.016 0.000 1.045 102 D HN 0.419 nan 8.370 nan 0.000 0.495 103 L N 3.574 124.786 121.223 -0.019 0.000 2.984 103 L HA 0.208 4.548 4.340 0.000 0.000 0.246 103 L C 1.554 178.415 176.870 -0.014 0.000 1.268 103 L CA -0.173 54.652 54.840 -0.025 0.000 1.054 103 L CB 0.173 42.224 42.059 -0.014 0.000 1.393 103 L HN 0.316 nan 8.230 nan 0.000 0.532 104 E N 0.098 120.290 120.200 -0.013 0.000 2.409 104 E HA -0.133 4.217 4.350 0.000 0.000 0.198 104 E C 0.323 176.915 176.600 -0.013 0.000 1.024 104 E CA 0.470 56.864 56.400 -0.009 0.000 0.861 104 E CB 0.209 29.905 29.700 -0.008 0.000 0.788 104 E HN 0.323 nan 8.360 nan 0.000 0.521 105 D N 0.417 120.804 120.400 -0.021 0.000 2.274 105 D HA 0.035 4.675 4.640 0.000 0.000 0.239 105 D C 0.464 176.751 176.300 -0.022 0.000 1.104 105 D CA -0.072 53.914 54.000 -0.023 0.000 0.840 105 D CB 1.108 41.888 40.800 -0.032 0.000 1.100 105 D HN -0.071 nan 8.370 nan 0.000 0.477 106 E N 2.538 122.728 120.200 -0.016 0.000 2.058 106 E HA -0.199 4.151 4.350 0.000 0.000 0.194 106 E C 1.480 178.069 176.600 -0.018 0.000 0.997 106 E CA 1.183 57.576 56.400 -0.011 0.000 0.801 106 E CB 0.286 29.981 29.700 -0.008 0.000 0.746 106 E HN 0.486 nan 8.360 nan 0.000 0.450 107 K N 0.620 121.006 120.400 -0.024 0.000 2.032 107 K HA -0.165 4.155 4.320 0.000 0.000 0.209 107 K C 2.328 178.903 176.600 -0.043 0.000 1.048 107 K CA 1.059 57.328 56.287 -0.030 0.000 0.927 107 K CB -0.179 32.301 32.500 -0.033 0.000 0.712 107 K HN 0.005 nan 8.250 nan 0.000 0.441 108 R N 1.525 121.993 120.500 -0.053 0.000 2.070 108 R HA -0.199 4.141 4.340 0.000 0.000 0.233 108 R C 2.292 178.542 176.300 -0.084 0.000 1.137 108 R CA 1.898 57.953 56.100 -0.075 0.000 0.945 108 R CB -0.152 30.100 30.300 -0.080 0.000 0.845 108 R HN 0.265 nan 8.270 nan 0.000 0.430 109 E N -0.219 119.940 120.200 -0.068 0.000 2.085 109 E HA -0.230 4.120 4.350 0.000 0.000 0.194 109 E C 1.764 178.349 176.600 -0.024 0.000 0.994 109 E CA 1.378 57.743 56.400 -0.058 0.000 0.801 109 E CB -0.131 29.561 29.700 -0.013 0.000 0.743 109 E HN 0.473 nan 8.360 nan 0.000 0.453 110 A N 1.285 124.097 122.820 -0.014 0.000 1.865 110 A HA -0.215 4.105 4.320 0.000 0.000 0.217 110 A C 2.216 179.798 177.584 -0.005 0.000 1.191 110 A CA 1.706 53.744 52.037 0.000 0.000 0.623 110 A CB -0.588 18.409 19.000 -0.005 0.000 0.826 110 A HN 0.208 nan 8.150 nan 0.000 0.444 111 R N -0.880 119.604 120.500 -0.028 0.000 2.091 111 R HA -0.092 4.248 4.340 0.000 0.000 0.238 111 R C 2.173 178.452 176.300 -0.034 0.000 1.136 111 R CA 1.523 57.604 56.100 -0.032 0.000 0.959 111 R CB -0.518 29.752 30.300 -0.051 0.000 0.856 111 R HN 0.550 nan 8.270 nan 0.000 0.437 112 L N 0.398 121.574 121.223 -0.079 0.000 1.989 112 L HA -0.245 4.095 4.340 0.000 0.000 0.211 112 L C 2.263 179.171 176.870 0.064 0.000 1.071 112 L CA 1.653 56.415 54.840 -0.129 0.000 0.749 112 L CB -0.279 41.518 42.059 -0.437 0.000 0.890 112 L HN 0.265 nan 8.230 nan 0.000 0.431 113 E N -0.360 119.919 120.200 0.131 0.000 2.047 113 E HA -0.111 4.239 4.350 0.000 0.000 0.191 113 E C 1.103 177.765 176.600 0.103 0.000 0.987 113 E CA 0.774 57.292 56.400 0.196 0.000 0.799 113 E CB 0.005 29.801 29.700 0.159 0.000 0.752 113 E HN 0.485 nan 8.360 nan 0.000 0.449 114 S N 1.005 116.740 115.700 0.059 0.000 2.549 114 S HA -0.133 4.337 4.470 0.000 0.000 0.278 114 S C 0.770 175.394 174.600 0.040 0.000 1.344 114 S CA 0.403 58.626 58.200 0.038 0.000 1.025 114 S CB 0.696 63.909 63.200 0.021 0.000 0.851 114 S HN 0.383 nan 8.310 nan 0.000 0.530 115 E N -0.424 119.794 120.200 0.030 0.000 2.498 115 E HA 0.179 4.529 4.350 0.000 0.000 0.203 115 E C -0.199 176.413 176.600 0.020 0.000 1.013 115 E CA -0.237 56.180 56.400 0.028 0.000 0.927 115 E CB 0.108 29.822 29.700 0.023 0.000 1.012 115 E HN 0.649 nan 8.360 nan 0.000 0.482 116 D N 0.460 120.869 120.400 0.016 0.000 2.433 116 D HA 0.113 4.753 4.640 0.000 0.000 0.211 116 D C -0.469 175.836 176.300 0.010 0.000 1.114 116 D CA 0.206 54.213 54.000 0.012 0.000 0.837 116 D CB 0.680 41.486 40.800 0.010 0.000 0.984 116 D HN 0.121 nan 8.370 nan 0.000 0.505 117 D N 0.383 120.789 120.400 0.009 0.000 2.753 117 D HA 0.164 4.804 4.640 0.000 0.000 0.224 117 D C -0.974 175.326 176.300 0.000 0.000 1.213 117 D CA -0.309 53.693 54.000 0.003 0.000 0.833 117 D CB 2.388 43.187 40.800 -0.002 0.000 1.607 117 D HN -0.112 nan 8.370 nan 0.000 0.463 118 S N 0.778 116.475 115.700 -0.006 0.000 2.501 118 S HA 0.907 5.377 4.470 0.000 0.000 0.301 118 S C -0.211 174.370 174.600 -0.032 0.000 1.096 118 S CA -0.699 57.493 58.200 -0.013 0.000 1.063 118 S CB 2.001 65.198 63.200 -0.005 0.000 1.042 118 S HN 0.558 nan 8.310 nan 0.000 0.494 119 A N 0.000 122.788 122.820 -0.053 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 51.992 52.037 -0.075 0.000 0.836 119 A CB 0.000 18.937 19.000 -0.104 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486