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 1i50_1_I DATA FIRST_RESID 1 DATA SEQUENCE MTTFRFCRDC NNMLYPREDK ENNRLLFECR TCSYVEEAGS PLVYRHELIT DATA SEQUENCE NIGETAGVVQ DIGSDPTLPR SDRECPKCHS RENVFFQSQQ RRKDTSMVLF DATA SEQUENCE FVCLSCSHIF TSDQKNKRTQ FS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.024 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 T N -0.666 113.907 114.554 0.032 0.000 3.244 2 T HA 0.076 4.426 4.350 -0.000 0.000 0.254 2 T C 0.729 175.493 174.700 0.106 0.000 1.024 2 T CA 0.047 62.176 62.100 0.048 0.000 0.920 2 T CB -0.187 68.690 68.868 0.015 0.000 1.042 2 T HN 0.457 nan 8.240 nan 0.000 0.572 3 T N 4.438 119.066 114.554 0.123 0.000 2.240 3 T HA -0.107 4.243 4.350 -0.000 0.000 0.188 3 T C 0.112 174.896 174.700 0.140 0.000 1.092 3 T CA 0.617 62.805 62.100 0.147 0.000 1.595 3 T CB -1.073 67.826 68.868 0.053 0.000 1.014 3 T HN 0.529 nan 8.240 nan 0.000 0.439 4 F N 1.646 121.501 119.950 -0.160 0.000 2.440 4 F HA 0.774 5.301 4.527 -0.000 0.000 0.328 4 F C 0.555 176.149 175.800 -0.344 0.000 1.070 4 F CA -1.859 55.950 58.000 -0.318 0.000 1.011 4 F CB 1.235 40.003 39.000 -0.386 0.000 1.226 4 F HN 0.182 nan 8.300 nan 0.000 0.491 5 R N 0.892 121.147 120.500 -0.409 0.000 2.828 5 R HA 0.607 4.947 4.340 -0.000 0.000 0.264 5 R C -1.682 174.282 176.300 -0.560 0.000 1.022 5 R CA -0.874 55.004 56.100 -0.371 0.000 1.021 5 R CB 1.600 31.785 30.300 -0.191 0.000 1.163 5 R HN 0.553 nan 8.270 nan 0.000 0.494 6 F N -0.632 119.220 119.950 -0.162 0.000 2.556 6 F HA 0.345 4.872 4.527 -0.000 0.000 0.327 6 F C 0.586 176.300 175.800 -0.144 0.000 1.059 6 F CA -0.991 56.935 58.000 -0.124 0.000 0.953 6 F CB 0.918 39.831 39.000 -0.144 0.000 1.227 6 F HN 0.434 nan 8.300 nan 0.000 0.478 7 C N 2.803 122.113 119.300 0.017 0.000 2.641 7 C HA 0.065 4.525 4.460 -0.000 0.000 0.412 7 C C 2.294 177.049 174.990 -0.391 0.000 1.312 7 C CA -0.167 58.684 59.018 -0.278 0.000 1.838 7 C CB -0.124 27.534 27.740 -0.137 0.000 2.682 7 C HN 1.000 nan 8.230 nan 0.000 0.627 8 R N 1.878 121.877 120.500 -0.834 0.000 2.090 8 R HA -0.048 4.292 4.340 -0.000 0.000 0.228 8 R C 1.355 177.511 176.300 -0.240 0.000 1.110 8 R CA 2.013 57.843 56.100 -0.450 0.000 0.973 8 R CB -0.113 29.945 30.300 -0.404 0.000 0.869 8 R HN 0.853 nan 8.270 nan 0.000 0.440 9 D N 0.186 120.443 120.400 -0.238 0.000 2.394 9 D HA -0.064 4.576 4.640 -0.000 0.000 0.237 9 D C 1.854 178.116 176.300 -0.062 0.000 1.028 9 D CA 1.235 55.180 54.000 -0.092 0.000 0.937 9 D CB -0.465 40.316 40.800 -0.030 0.000 1.072 9 D HN 0.450 nan 8.370 nan 0.000 0.457 10 C N 0.617 119.889 119.300 -0.046 0.000 2.626 10 C HA 0.257 4.717 4.460 -0.000 0.000 0.266 10 C C 0.872 175.864 174.990 0.003 0.000 1.317 10 C CA -0.802 58.211 59.018 -0.008 0.000 1.716 10 C CB -1.712 26.042 27.740 0.024 0.000 1.819 10 C HN 0.312 nan 8.230 nan 0.000 0.578 11 N N 1.925 120.615 118.700 -0.015 0.000 2.714 11 N HA -0.217 4.523 4.740 -0.000 0.000 0.252 11 N C -0.697 174.895 175.510 0.136 0.000 1.014 11 N CA 0.834 53.898 53.050 0.022 0.000 0.735 11 N CB -1.846 36.605 38.487 -0.060 0.000 0.924 11 N HN 0.877 nan 8.380 nan 0.000 0.540 12 N N -0.536 118.279 118.700 0.192 0.000 2.531 12 N HA 0.416 5.156 4.740 -0.000 0.000 0.290 12 N C -0.161 175.503 175.510 0.256 0.000 1.257 12 N CA -0.887 52.318 53.050 0.258 0.000 0.863 12 N CB 0.787 39.388 38.487 0.191 0.000 1.320 12 N HN 0.155 nan 8.380 nan 0.000 0.538 13 M N 1.872 121.567 119.600 0.159 0.000 2.245 13 M HA 0.185 4.665 4.480 -0.000 0.000 0.344 13 M C -1.164 175.060 176.300 -0.126 0.000 1.170 13 M CA 0.142 55.345 55.300 -0.161 0.000 1.135 13 M CB 0.343 32.820 32.600 -0.204 0.000 1.574 13 M HN 0.345 nan 8.290 nan 0.000 0.452 14 L N 4.742 125.843 121.223 -0.204 0.000 2.343 14 L HA 0.431 4.771 4.340 -0.000 0.000 0.275 14 L C -1.376 175.517 176.870 0.039 0.000 1.056 14 L CA -0.848 54.046 54.840 0.089 0.000 0.804 14 L CB 1.112 43.259 42.059 0.146 0.000 1.203 14 L HN 0.582 nan 8.230 nan 0.000 0.440 15 Y N 1.659 122.138 120.300 0.297 0.000 2.429 15 Y HA 0.412 4.962 4.550 -0.000 0.000 0.342 15 Y C -2.141 173.850 175.900 0.152 0.000 1.004 15 Y CA -3.214 55.033 58.100 0.244 0.000 1.075 15 Y CB 0.904 39.422 38.460 0.096 0.000 1.214 15 Y HN 0.351 nan 8.280 nan 0.000 0.455 16 P HA 0.172 nan 4.420 nan 0.000 0.268 16 P C -0.608 176.542 177.300 -0.251 0.000 1.204 16 P CA -0.033 62.748 63.100 -0.532 0.000 0.768 16 P CB 1.038 32.521 31.700 -0.361 0.000 0.842 17 R N 1.604 121.919 120.500 -0.308 0.000 2.698 17 R HA 0.334 4.674 4.340 -0.000 0.000 0.275 17 R C -0.303 175.904 176.300 -0.155 0.000 1.001 17 R CA -0.807 55.199 56.100 -0.157 0.000 0.896 17 R CB 1.891 32.137 30.300 -0.090 0.000 1.218 17 R HN 0.575 nan 8.270 nan 0.000 0.462 18 E N 2.031 122.170 120.200 -0.102 0.000 2.174 18 E HA 0.055 4.405 4.350 -0.000 0.000 0.282 18 E C -0.879 175.685 176.600 -0.060 0.000 0.992 18 E CA -0.297 56.054 56.400 -0.081 0.000 0.803 18 E CB 1.096 30.759 29.700 -0.062 0.000 1.090 18 E HN 0.421 nan 8.360 nan 0.000 0.396 19 D N 5.255 125.623 120.400 -0.054 0.000 2.441 19 D HA 0.047 4.687 4.640 -0.000 0.000 0.221 19 D C 0.216 176.498 176.300 -0.031 0.000 1.156 19 D CA -0.161 53.815 54.000 -0.039 0.000 0.896 19 D CB 0.701 41.480 40.800 -0.035 0.000 1.028 19 D HN 0.469 nan 8.370 nan 0.000 0.509 20 K N 2.081 122.464 120.400 -0.029 0.000 2.515 20 K HA -0.089 4.231 4.320 -0.000 0.000 0.196 20 K C 1.164 177.753 176.600 -0.018 0.000 1.038 20 K CA 0.763 57.036 56.287 -0.023 0.000 0.967 20 K CB 0.524 33.011 32.500 -0.022 0.000 0.780 20 K HN 0.542 nan 8.250 nan 0.000 0.483 21 E N 0.254 120.443 120.200 -0.017 0.000 2.162 21 E HA 0.031 4.381 4.350 -0.000 0.000 0.193 21 E C 1.117 177.710 176.600 -0.012 0.000 0.953 21 E CA 0.381 56.773 56.400 -0.014 0.000 0.849 21 E CB 0.253 29.945 29.700 -0.013 0.000 0.810 21 E HN 0.276 nan 8.360 nan 0.000 0.470 22 N N 1.134 119.826 118.700 -0.013 0.000 2.205 22 N HA 0.045 4.785 4.740 -0.000 0.000 0.201 22 N C -0.578 174.926 175.510 -0.011 0.000 1.128 22 N CA 0.043 53.087 53.050 -0.011 0.000 0.867 22 N CB 0.501 38.982 38.487 -0.010 0.000 0.996 22 N HN 0.050 nan 8.380 nan 0.000 0.503 23 N N 1.920 120.611 118.700 -0.015 0.000 2.608 23 N HA -0.187 4.553 4.740 -0.000 0.000 0.273 23 N C -0.546 174.954 175.510 -0.016 0.000 1.133 23 N CA 0.871 53.912 53.050 -0.016 0.000 0.726 23 N CB -0.667 37.813 38.487 -0.012 0.000 0.890 23 N HN 0.603 nan 8.380 nan 0.000 0.548 24 R N -1.427 119.060 120.500 -0.023 0.000 2.799 24 R HA 0.703 5.043 4.340 -0.000 0.000 0.270 24 R C -1.035 175.239 176.300 -0.043 0.000 1.010 24 R CA -1.144 54.943 56.100 -0.022 0.000 0.916 24 R CB 1.020 31.312 30.300 -0.012 0.000 1.228 24 R HN 0.022 nan 8.270 nan 0.000 0.469 25 L N 1.895 123.091 121.223 -0.045 0.000 2.275 25 L HA 0.492 4.832 4.340 -0.000 0.000 0.288 25 L C -1.183 175.617 176.870 -0.117 0.000 1.046 25 L CA -0.398 54.380 54.840 -0.104 0.000 0.805 25 L CB 1.077 43.076 42.059 -0.101 0.000 1.193 25 L HN 0.624 nan 8.230 nan 0.000 0.426 26 L N 4.362 125.466 121.223 -0.197 0.000 2.299 26 L HA 0.571 4.911 4.340 -0.000 0.000 0.268 26 L C -1.179 175.487 176.870 -0.341 0.000 1.012 26 L CA -0.739 54.017 54.840 -0.140 0.000 0.816 26 L CB 1.623 43.636 42.059 -0.077 0.000 1.355 26 L HN 0.461 nan 8.230 nan 0.000 0.457 27 F N 0.065 120.038 119.950 0.039 0.000 2.828 27 F HA 0.220 4.747 4.527 -0.000 0.000 0.355 27 F C -0.032 175.835 175.800 0.111 0.000 1.200 27 F CA -0.685 57.363 58.000 0.080 0.000 1.062 27 F CB 1.434 40.484 39.000 0.083 0.000 1.351 27 F HN 0.414 nan 8.300 nan 0.000 0.504 28 E N 1.086 121.440 120.200 0.257 0.000 2.280 28 E HA 0.570 4.920 4.350 -0.000 0.000 0.261 28 E C -0.977 175.820 176.600 0.328 0.000 1.088 28 E CA -0.882 55.656 56.400 0.230 0.000 0.915 28 E CB 2.065 31.837 29.700 0.119 0.000 1.141 28 E HN 0.453 nan 8.360 nan 0.000 0.433 29 C N 0.726 120.197 119.300 0.286 0.000 2.391 29 C HA 0.455 4.915 4.460 -0.000 0.000 0.339 29 C C 0.754 175.840 174.990 0.161 0.000 1.205 29 C CA -0.657 58.529 59.018 0.280 0.000 1.937 29 C CB 0.380 28.274 27.740 0.256 0.000 2.341 29 C HN 0.881 nan 8.230 nan 0.000 0.516 30 R N 3.288 123.852 120.500 0.105 0.000 2.466 30 R HA 0.185 4.525 4.340 -0.000 0.000 0.279 30 R C 0.700 177.012 176.300 0.019 0.000 0.976 30 R CA -0.112 55.975 56.100 -0.021 0.000 1.081 30 R CB -0.102 30.069 30.300 -0.215 0.000 1.215 30 R HN 0.709 nan 8.270 nan 0.000 0.546 31 T N 0.644 115.240 114.554 0.070 0.000 3.587 31 T HA 0.045 4.395 4.350 -0.000 0.000 0.221 31 T C 1.486 176.223 174.700 0.062 0.000 0.921 31 T CA 0.572 62.709 62.100 0.062 0.000 1.426 31 T CB -0.155 68.759 68.868 0.077 0.000 1.340 31 T HN 0.484 nan 8.240 nan 0.000 0.423 32 C N 1.016 120.366 119.300 0.083 0.000 2.511 32 C HA 0.608 5.068 4.460 -0.000 0.000 0.308 32 C C 1.654 176.705 174.990 0.102 0.000 2.522 32 C CA -0.489 58.581 59.018 0.087 0.000 1.834 32 C CB -0.459 27.340 27.740 0.099 0.000 1.945 32 C HN 0.398 nan 8.230 nan 0.000 0.472 33 S N -1.018 114.751 115.700 0.115 0.000 2.664 33 S HA 0.217 4.687 4.470 -0.000 0.000 0.245 33 S C -0.268 174.414 174.600 0.136 0.000 1.019 33 S CA -0.241 58.019 58.200 0.100 0.000 0.996 33 S CB -0.689 62.549 63.200 0.062 0.000 0.878 33 S HN 0.662 nan 8.310 nan 0.000 0.493 34 Y N 1.811 122.143 120.300 0.054 0.000 2.426 34 Y HA 0.436 4.986 4.550 -0.000 0.000 0.344 34 Y C -0.040 175.905 175.900 0.075 0.000 1.256 34 Y CA 0.419 58.556 58.100 0.062 0.000 1.451 34 Y CB 0.535 39.037 38.460 0.071 0.000 1.342 34 Y HN 0.022 nan 8.280 nan 0.000 0.600 35 V N 5.052 124.595 119.914 -0.619 0.000 2.971 35 V HA 0.337 4.457 4.120 -0.000 0.000 0.281 35 V C -1.757 174.047 176.094 -0.484 0.000 1.470 35 V CA -0.364 61.745 62.300 -0.319 0.000 0.966 35 V CB 1.912 33.662 31.823 -0.121 0.000 1.156 35 V HN 0.942 nan 8.190 nan 0.000 0.441 36 E N 4.336 124.444 120.200 -0.154 0.000 2.416 36 E HA 0.622 4.972 4.350 -0.000 0.000 0.273 36 E C -0.994 175.655 176.600 0.083 0.000 0.935 36 E CA -1.053 55.313 56.400 -0.056 0.000 0.784 36 E CB 2.221 31.956 29.700 0.058 0.000 1.301 36 E HN 0.771 nan 8.360 nan 0.000 0.454 37 E N 0.714 120.957 120.200 0.072 0.000 2.374 37 E HA 0.460 4.810 4.350 -0.000 0.000 0.260 37 E C -0.596 176.120 176.600 0.194 0.000 1.101 37 E CA -0.909 55.548 56.400 0.095 0.000 0.907 37 E CB 0.834 30.568 29.700 0.056 0.000 1.014 37 E HN 0.541 nan 8.360 nan 0.000 0.427 38 A N 1.562 124.508 122.820 0.210 0.000 2.304 38 A HA 0.479 4.799 4.320 -0.000 0.000 0.301 38 A C 0.956 178.646 177.584 0.177 0.000 1.132 38 A CA -0.026 52.203 52.037 0.320 0.000 0.819 38 A CB 1.085 20.301 19.000 0.359 0.000 1.094 38 A HN 0.789 nan 8.150 nan 0.000 0.492 39 G N 0.756 109.646 108.800 0.149 0.000 2.454 39 G HA2 0.188 4.148 3.960 -0.000 0.000 0.214 39 G HA3 0.188 4.148 3.960 -0.000 0.000 0.214 39 G C 0.914 175.866 174.900 0.087 0.000 1.217 39 G CA 1.330 46.483 45.100 0.089 0.000 0.799 39 G HN 1.377 nan 8.290 nan 0.000 0.538 40 S N -0.152 115.609 115.700 0.102 0.000 2.689 40 S HA 0.615 5.085 4.470 -0.000 0.000 0.306 40 S C -1.758 172.908 174.600 0.111 0.000 1.104 40 S CA -0.913 57.339 58.200 0.087 0.000 0.973 40 S CB 2.506 65.748 63.200 0.069 0.000 1.121 40 S HN 0.076 nan 8.310 nan 0.000 0.523 41 P HA 0.186 nan 4.420 nan 0.000 0.240 41 P C 0.290 177.642 177.300 0.087 0.000 1.190 41 P CA -0.061 63.084 63.100 0.076 0.000 0.781 41 P CB -0.107 31.621 31.700 0.048 0.000 0.931 42 L N 1.102 122.379 121.223 0.089 0.000 2.477 42 L HA 0.021 4.361 4.340 -0.000 0.000 0.272 42 L C 1.070 178.018 176.870 0.130 0.000 1.157 42 L CA 0.582 55.476 54.840 0.089 0.000 0.889 42 L CB 0.611 42.708 42.059 0.063 0.000 1.158 42 L HN -0.272 nan 8.230 nan 0.000 0.473 43 V N 5.544 125.543 119.914 0.142 0.000 3.635 43 V HA 0.220 4.340 4.120 -0.000 0.000 0.266 43 V C -0.466 175.756 176.094 0.212 0.000 1.316 43 V CA -0.115 62.295 62.300 0.185 0.000 1.060 43 V CB -0.263 31.648 31.823 0.147 0.000 0.820 43 V HN 0.773 nan 8.190 nan 0.000 0.447 44 Y N 0.544 120.856 120.300 0.021 0.000 2.558 44 Y HA 0.741 5.291 4.550 -0.000 0.000 0.333 44 Y C -0.966 174.945 175.900 0.018 0.000 1.125 44 Y CA -1.604 56.495 58.100 -0.001 0.000 1.039 44 Y CB 1.609 40.063 38.460 -0.010 0.000 1.331 44 Y HN 0.075 nan 8.280 nan 0.000 0.456 45 R N 3.115 123.177 120.500 -0.729 0.000 2.548 45 R HA 0.455 4.795 4.340 -0.000 0.000 0.280 45 R C -2.570 173.338 176.300 -0.653 0.000 1.061 45 R CA -0.610 55.169 56.100 -0.536 0.000 0.915 45 R CB 0.925 31.093 30.300 -0.221 0.000 1.210 45 R HN 0.771 nan 8.270 nan 0.000 0.442 46 H N 2.024 120.772 119.070 -0.536 0.000 2.970 46 H HA 0.356 4.912 4.556 -0.000 0.000 0.315 46 H C -1.300 173.937 175.328 -0.151 0.000 0.992 46 H CA -0.654 55.201 56.048 -0.321 0.000 1.363 46 H CB 1.151 30.784 29.762 -0.214 0.000 1.532 46 H HN 0.637 nan 8.280 nan 0.000 0.514 47 E N 6.607 126.682 120.200 -0.207 0.000 1.993 47 E HA 0.115 4.465 4.350 -0.000 0.000 0.271 47 E C 0.881 177.299 176.600 -0.304 0.000 1.008 47 E CA -0.261 56.006 56.400 -0.222 0.000 0.814 47 E CB 1.280 30.913 29.700 -0.112 0.000 1.098 47 E HN 0.683 nan 8.360 nan 0.000 0.407 48 L N 2.417 123.416 121.223 -0.373 0.000 2.131 48 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 48 L C 0.867 177.654 176.870 -0.139 0.000 1.092 48 L CA 1.126 55.794 54.840 -0.287 0.000 0.759 48 L CB -0.170 41.756 42.059 -0.222 0.000 0.903 48 L HN 0.487 nan 8.230 nan 0.000 0.435 49 I N -0.188 120.317 120.570 -0.109 0.000 2.420 49 I HA 0.205 4.375 4.170 -0.000 0.000 0.282 49 I C -0.322 175.763 176.117 -0.053 0.000 1.019 49 I CA -0.239 61.025 61.300 -0.061 0.000 1.130 49 I CB 1.440 39.413 38.000 -0.045 0.000 1.262 49 I HN -0.085 nan 8.210 nan 0.000 0.454 50 T N 2.790 117.320 114.554 -0.039 0.000 2.936 50 T HA 0.372 4.722 4.350 -0.000 0.000 0.282 50 T C 0.452 175.144 174.700 -0.012 0.000 1.003 50 T CA -0.538 61.544 62.100 -0.030 0.000 1.005 50 T CB 2.043 70.895 68.868 -0.026 0.000 1.097 50 T HN 0.426 nan 8.240 nan 0.000 0.532 51 N N -0.590 118.104 118.700 -0.011 0.000 2.380 51 N HA 0.236 4.976 4.740 -0.000 0.000 0.227 51 N C 0.310 175.816 175.510 -0.008 0.000 1.139 51 N CA -0.291 52.759 53.050 0.001 0.000 0.843 51 N CB 0.262 38.746 38.487 -0.004 0.000 1.327 51 N HN 0.729 nan 8.380 nan 0.000 0.470 52 I N 0.383 120.946 120.570 -0.011 0.000 2.752 52 I HA 0.220 4.390 4.170 -0.000 0.000 0.289 52 I C 1.045 177.148 176.117 -0.023 0.000 1.197 52 I CA 1.109 62.401 61.300 -0.013 0.000 1.432 52 I CB 0.059 38.055 38.000 -0.006 0.000 1.359 52 I HN 0.447 nan 8.210 nan 0.000 0.571 53 G N 4.924 113.701 108.800 -0.037 0.000 2.352 53 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.204 53 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.204 53 G C 0.770 175.615 174.900 -0.092 0.000 1.004 53 G CA 0.241 45.309 45.100 -0.054 0.000 0.648 53 G HN 0.676 nan 8.290 nan 0.000 0.491 54 E N 0.138 120.271 120.200 -0.113 0.000 2.160 54 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 54 E C 2.002 178.398 176.600 -0.340 0.000 0.991 54 E CA 1.577 57.839 56.400 -0.231 0.000 0.810 54 E CB -0.106 29.428 29.700 -0.276 0.000 0.742 54 E HN 0.468 nan 8.360 nan 0.000 0.466 55 T N 0.286 114.709 114.554 -0.218 0.000 3.040 55 T HA 0.224 4.574 4.350 -0.000 0.000 0.250 55 T C 0.402 175.028 174.700 -0.123 0.000 1.058 55 T CA 0.192 62.217 62.100 -0.125 0.000 0.988 55 T CB 0.331 69.187 68.868 -0.020 0.000 0.993 55 T HN 0.150 nan 8.240 nan 0.000 0.519 56 A N 0.842 123.579 122.820 -0.138 0.000 2.598 56 A HA 0.419 4.739 4.320 -0.000 0.000 0.239 56 A C 1.619 179.062 177.584 -0.235 0.000 1.032 56 A CA 0.870 52.821 52.037 -0.143 0.000 0.760 56 A CB -0.669 18.260 19.000 -0.119 0.000 0.946 56 A HN 0.799 nan 8.150 nan 0.000 0.512 57 G N 0.885 109.567 108.800 -0.196 0.000 2.255 57 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.196 57 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.196 57 G C 0.182 174.953 174.900 -0.214 0.000 0.998 57 G CA -0.102 44.850 45.100 -0.247 0.000 0.656 57 G HN 1.507 nan 8.290 nan 0.000 0.490 58 V N 2.301 122.127 119.914 -0.147 0.000 2.359 58 V HA 0.435 4.555 4.120 -0.000 0.000 0.248 58 V C 0.844 176.924 176.094 -0.023 0.000 1.091 58 V CA 0.110 62.385 62.300 -0.041 0.000 1.103 58 V CB 0.700 32.551 31.823 0.047 0.000 1.176 58 V HN 0.270 nan 8.190 nan 0.000 0.488 59 V N 3.949 123.846 119.914 -0.028 0.000 2.975 59 V HA 0.247 4.367 4.120 -0.000 0.000 0.318 59 V C 1.104 177.201 176.094 0.005 0.000 1.077 59 V CA -0.442 61.847 62.300 -0.017 0.000 1.000 59 V CB 2.093 33.895 31.823 -0.035 0.000 1.066 59 V HN 0.733 nan 8.190 nan 0.000 0.452 60 Q N 1.067 120.871 119.800 0.007 0.000 2.096 60 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 60 Q C 1.364 177.374 176.000 0.016 0.000 0.982 60 Q CA 2.140 57.953 55.803 0.016 0.000 0.850 60 Q CB -0.177 28.568 28.738 0.012 0.000 0.901 60 Q HN 0.758 nan 8.270 nan 0.000 0.422 61 D N -0.263 120.141 120.400 0.005 0.000 2.336 61 D HA -0.010 4.630 4.640 -0.000 0.000 0.229 61 D C 1.461 177.763 176.300 0.004 0.000 1.061 61 D CA 0.021 54.024 54.000 0.004 0.000 0.875 61 D CB -0.011 40.787 40.800 -0.004 0.000 0.904 61 D HN 0.378 nan 8.370 nan 0.000 0.525 62 I N 0.848 121.422 120.570 0.007 0.000 2.399 62 I HA -0.234 3.936 4.170 -0.000 0.000 0.254 62 I C 2.102 178.233 176.117 0.023 0.000 1.146 62 I CA 1.221 62.525 61.300 0.007 0.000 1.412 62 I CB 0.135 38.150 38.000 0.024 0.000 1.076 62 I HN -0.020 nan 8.210 nan 0.000 0.432 63 G N -0.363 108.458 108.800 0.035 0.000 2.422 63 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 63 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 63 G C 1.579 176.493 174.900 0.024 0.000 1.140 63 G CA 0.742 45.867 45.100 0.041 0.000 0.775 63 G HN 0.561 nan 8.290 nan 0.000 0.545 64 S N -0.074 115.635 115.700 0.014 0.000 2.607 64 S HA 0.026 4.496 4.470 -0.000 0.000 0.224 64 S C 0.661 175.259 174.600 -0.003 0.000 0.969 64 S CA 0.076 58.280 58.200 0.007 0.000 0.927 64 S CB 0.101 63.304 63.200 0.004 0.000 0.772 64 S HN 0.238 nan 8.310 nan 0.000 0.533 65 D N 3.645 124.041 120.400 -0.008 0.000 2.344 65 D HA 0.162 4.802 4.640 -0.000 0.000 0.253 65 D C -1.117 175.170 176.300 -0.021 0.000 1.255 65 D CA -1.904 52.084 54.000 -0.021 0.000 0.894 65 D CB 1.496 42.276 40.800 -0.034 0.000 1.067 65 D HN 0.136 nan 8.370 nan 0.000 0.492 66 P HA -0.123 nan 4.420 nan 0.000 0.223 66 P C 1.141 178.421 177.300 -0.032 0.000 1.151 66 P CA 0.925 64.013 63.100 -0.021 0.000 0.787 66 P CB 0.023 31.713 31.700 -0.016 0.000 0.788 67 T N -2.944 111.585 114.554 -0.041 0.000 3.085 67 T HA 0.070 4.420 4.350 -0.000 0.000 0.263 67 T C 1.012 175.665 174.700 -0.078 0.000 1.127 67 T CA 0.046 62.115 62.100 -0.053 0.000 1.103 67 T CB -0.735 68.102 68.868 -0.052 0.000 0.921 67 T HN -0.030 nan 8.240 nan 0.000 0.510 68 L N 2.942 124.116 121.223 -0.082 0.000 2.417 68 L HA 0.405 4.745 4.340 -0.000 0.000 0.268 68 L C -1.842 174.916 176.870 -0.186 0.000 1.158 68 L CA -2.324 52.439 54.840 -0.128 0.000 0.819 68 L CB 0.429 42.442 42.059 -0.077 0.000 1.112 68 L HN 0.102 nan 8.230 nan 0.000 0.458 69 P HA 0.299 nan 4.420 nan 0.000 0.276 69 P C -1.292 175.820 177.300 -0.314 0.000 1.244 69 P CA -0.560 62.267 63.100 -0.456 0.000 0.801 69 P CB 1.023 32.184 31.700 -0.898 0.000 1.006 70 R N 0.556 121.070 120.500 0.023 0.000 2.621 70 R HA 0.596 4.936 4.340 -0.000 0.000 0.292 70 R C -0.019 176.519 176.300 0.396 0.000 0.969 70 R CA -0.650 55.587 56.100 0.228 0.000 0.887 70 R CB 2.046 32.426 30.300 0.133 0.000 1.180 70 R HN 0.645 nan 8.270 nan 0.000 0.450 71 S N -0.376 115.585 115.700 0.435 0.000 2.709 71 S HA 0.339 4.809 4.470 -0.000 0.000 0.302 71 S C -0.362 174.356 174.600 0.197 0.000 1.127 71 S CA -0.817 57.564 58.200 0.302 0.000 0.905 71 S CB 1.943 65.305 63.200 0.271 0.000 1.151 71 S HN 0.722 nan 8.310 nan 0.000 0.510 72 D N -0.426 120.043 120.400 0.113 0.000 2.788 72 D HA 0.213 4.853 4.640 -0.000 0.000 0.289 72 D C 0.258 176.574 176.300 0.026 0.000 1.340 72 D CA -0.507 53.539 54.000 0.076 0.000 0.831 72 D CB 0.009 40.843 40.800 0.057 0.000 1.103 72 D HN 0.378 nan 8.370 nan 0.000 0.476 73 R N 0.372 120.870 120.500 -0.003 0.000 2.954 73 R HA 0.325 4.665 4.340 -0.000 0.000 0.276 73 R C 0.154 176.418 176.300 -0.060 0.000 1.218 73 R CA -0.101 55.948 56.100 -0.084 0.000 1.149 73 R CB 0.672 30.830 30.300 -0.237 0.000 1.112 73 R HN 0.180 nan 8.270 nan 0.000 0.577 74 E N 0.126 120.243 120.200 -0.137 0.000 2.199 74 E HA 0.205 4.555 4.350 -0.000 0.000 0.269 74 E C -0.872 175.471 176.600 -0.429 0.000 0.899 74 E CA -0.731 55.574 56.400 -0.157 0.000 0.772 74 E CB 1.596 31.238 29.700 -0.097 0.000 1.155 74 E HN 0.560 nan 8.360 nan 0.000 0.408 75 C N 1.760 120.757 119.300 -0.505 0.000 2.369 75 C HA 0.372 4.832 4.460 -0.000 0.000 0.358 75 C C -1.477 173.194 174.990 -0.531 0.000 1.274 75 C CA -1.895 56.531 59.018 -0.986 0.000 1.935 75 C CB 0.336 27.690 27.740 -0.644 0.000 2.431 75 C HN 0.620 nan 8.230 nan 0.000 0.545 76 P HA -0.143 nan 4.420 nan 0.000 0.229 76 P C 1.081 178.168 177.300 -0.355 0.000 1.147 76 P CA 1.560 64.494 63.100 -0.277 0.000 0.766 76 P CB 0.005 31.602 31.700 -0.172 0.000 0.775 77 K N -1.597 118.515 120.400 -0.480 0.000 2.313 77 K HA 0.097 4.417 4.320 -0.000 0.000 0.215 77 K C 1.552 177.837 176.600 -0.525 0.000 1.109 77 K CA 1.265 57.265 56.287 -0.478 0.000 0.895 77 K CB -0.258 31.943 32.500 -0.497 0.000 1.234 77 K HN 0.212 nan 8.250 nan 0.000 0.463 78 C N 0.515 119.565 119.300 -0.415 0.000 2.884 78 C HA 0.371 4.831 4.460 -0.000 0.000 0.287 78 C C 0.331 175.171 174.990 -0.249 0.000 1.310 78 C CA -0.594 58.230 59.018 -0.324 0.000 1.725 78 C CB -1.259 26.392 27.740 -0.147 0.000 2.060 78 C HN 0.503 nan 8.230 nan 0.000 0.618 79 H N 1.703 120.693 119.070 -0.132 0.000 2.806 79 H HA -0.175 4.381 4.556 -0.000 0.000 0.303 79 H C 0.682 175.962 175.328 -0.080 0.000 1.089 79 H CA 1.538 57.512 56.048 -0.124 0.000 1.165 79 H CB -2.127 27.576 29.762 -0.099 0.000 1.350 79 H HN 0.860 nan 8.280 nan 0.000 0.373 80 S N -0.021 115.689 115.700 0.017 0.000 2.548 80 S HA 0.391 4.861 4.470 -0.000 0.000 0.277 80 S C 1.073 175.700 174.600 0.046 0.000 1.315 80 S CA -0.811 57.409 58.200 0.033 0.000 1.050 80 S CB 1.695 64.914 63.200 0.032 0.000 0.918 80 S HN 0.367 nan 8.310 nan 0.000 0.497 81 R N 1.089 121.619 120.500 0.050 0.000 2.547 81 R HA 0.142 4.482 4.340 -0.000 0.000 0.258 81 R C -0.263 176.094 176.300 0.094 0.000 1.115 81 R CA 0.075 56.212 56.100 0.061 0.000 1.152 81 R CB -0.049 30.276 30.300 0.041 0.000 1.221 81 R HN 0.663 nan 8.270 nan 0.000 0.539 82 E N 1.936 122.203 120.200 0.110 0.000 2.103 82 E HA 0.181 4.531 4.350 -0.000 0.000 0.254 82 E C -0.709 175.999 176.600 0.179 0.000 0.940 82 E CA -0.274 56.201 56.400 0.125 0.000 0.771 82 E CB 0.836 30.595 29.700 0.097 0.000 1.153 82 E HN 0.203 nan 8.360 nan 0.000 0.428 83 N N 1.158 119.991 118.700 0.222 0.000 2.292 83 N HA 0.414 5.154 4.740 -0.000 0.000 0.303 83 N C -0.976 174.700 175.510 0.277 0.000 1.140 83 N CA -0.580 52.646 53.050 0.293 0.000 0.788 83 N CB 2.719 41.459 38.487 0.421 0.000 1.361 83 N HN 0.124 nan 8.380 nan 0.000 0.489 84 V N 1.703 121.762 119.914 0.241 0.000 2.823 84 V HA 0.792 4.912 4.120 -0.000 0.000 0.312 84 V C -1.611 174.568 176.094 0.141 0.000 1.072 84 V CA -0.636 61.760 62.300 0.160 0.000 0.937 84 V CB 1.304 33.197 31.823 0.117 0.000 1.013 84 V HN 0.667 nan 8.190 nan 0.000 0.430 85 F N 5.138 125.008 119.950 -0.133 0.000 2.631 85 F HA 0.917 5.444 4.527 -0.000 0.000 0.308 85 F C -1.463 174.161 175.800 -0.295 0.000 1.097 85 F CA -1.365 56.331 58.000 -0.506 0.000 0.952 85 F CB 1.480 39.867 39.000 -1.022 0.000 1.307 85 F HN 0.515 nan 8.300 nan 0.000 0.450 86 F N -0.491 119.402 119.950 -0.095 0.000 2.664 86 F HA 0.696 5.223 4.527 -0.000 0.000 0.317 86 F C -0.808 175.033 175.800 0.069 0.000 1.108 86 F CA -1.289 56.663 58.000 -0.079 0.000 0.957 86 F CB 1.314 40.255 39.000 -0.098 0.000 1.365 86 F HN 0.773 nan 8.300 nan 0.000 0.475 87 Q N 0.228 120.197 119.800 0.282 0.000 2.185 87 Q HA 0.386 4.726 4.340 -0.000 0.000 0.225 87 Q C -0.130 176.075 176.000 0.343 0.000 0.983 87 Q CA -1.027 54.933 55.803 0.262 0.000 0.950 87 Q CB 1.661 30.496 28.738 0.161 0.000 1.176 87 Q HN 0.864 nan 8.270 nan 0.000 0.510 88 S N 0.663 116.545 115.700 0.304 0.000 2.626 88 S HA -0.091 4.379 4.470 -0.000 0.000 0.303 88 S C 0.638 175.277 174.600 0.065 0.000 1.256 88 S CA 0.003 58.296 58.200 0.155 0.000 1.069 88 S CB 0.391 63.693 63.200 0.169 0.000 0.807 88 S HN 0.518 nan 8.310 nan 0.000 0.500 89 Q N 2.762 122.548 119.800 -0.024 0.000 2.451 89 Q HA 0.100 4.440 4.340 -0.000 0.000 0.206 89 Q C 0.607 176.579 176.000 -0.047 0.000 0.947 89 Q CA 0.643 56.409 55.803 -0.061 0.000 0.937 89 Q CB -0.065 28.585 28.738 -0.147 0.000 1.025 89 Q HN 0.761 nan 8.270 nan 0.000 0.511 90 Q N 0.525 120.307 119.800 -0.030 0.000 2.454 90 Q HA 0.110 4.450 4.340 -0.000 0.000 0.247 90 Q C 0.148 176.146 176.000 -0.004 0.000 1.028 90 Q CA 0.200 55.993 55.803 -0.018 0.000 0.910 90 Q CB 0.641 29.377 28.738 -0.004 0.000 1.276 90 Q HN -0.172 nan 8.270 nan 0.000 0.489 91 R N 1.804 122.301 120.500 -0.004 0.000 2.989 91 R HA 0.278 4.618 4.340 -0.000 0.000 0.340 91 R C -0.607 175.696 176.300 0.006 0.000 1.205 91 R CA -0.116 55.984 56.100 0.001 0.000 1.235 91 R CB 0.173 30.470 30.300 -0.006 0.000 1.394 91 R HN 0.492 nan 8.270 nan 0.000 0.598 92 R N -0.044 120.463 120.500 0.011 0.000 2.643 92 R HA 0.344 4.684 4.340 -0.000 0.000 0.272 92 R C 0.901 177.210 176.300 0.016 0.000 0.995 92 R CA -0.612 55.495 56.100 0.013 0.000 1.032 92 R CB 1.599 31.907 30.300 0.013 0.000 1.126 92 R HN -0.014 nan 8.270 nan 0.000 0.505 93 K N 0.734 121.142 120.400 0.014 0.000 2.167 93 K HA -0.072 4.248 4.320 -0.000 0.000 0.203 93 K C 0.416 177.027 176.600 0.018 0.000 1.052 93 K CA 1.100 57.396 56.287 0.015 0.000 0.956 93 K CB 0.173 32.680 32.500 0.012 0.000 0.735 93 K HN 0.626 nan 8.250 nan 0.000 0.451 94 D N 1.452 121.862 120.400 0.017 0.000 2.870 94 D HA 0.004 4.644 4.640 -0.000 0.000 0.241 94 D C -0.314 176.001 176.300 0.024 0.000 1.234 94 D CA 0.095 54.106 54.000 0.018 0.000 0.844 94 D CB -0.023 40.785 40.800 0.012 0.000 1.051 94 D HN -0.127 nan 8.370 nan 0.000 0.469 95 T N 0.260 114.833 114.554 0.032 0.000 2.912 95 T HA 0.398 4.748 4.350 -0.000 0.000 0.280 95 T C 0.746 175.476 174.700 0.051 0.000 0.989 95 T CA -0.577 61.551 62.100 0.046 0.000 0.995 95 T CB 1.706 70.607 68.868 0.054 0.000 1.077 95 T HN 0.323 nan 8.240 nan 0.000 0.531 96 S N 0.242 115.983 115.700 0.067 0.000 2.690 96 S HA 0.538 5.008 4.470 -0.000 0.000 0.285 96 S C 0.238 174.880 174.600 0.070 0.000 1.135 96 S CA -0.908 57.328 58.200 0.060 0.000 1.020 96 S CB 0.606 63.840 63.200 0.058 0.000 1.159 96 S HN 0.610 nan 8.310 nan 0.000 0.534 97 M N 1.161 120.794 119.600 0.055 0.000 2.778 97 M HA 0.340 4.820 4.480 -0.000 0.000 0.359 97 M C -0.531 175.792 176.300 0.039 0.000 1.216 97 M CA -0.214 55.120 55.300 0.056 0.000 0.935 97 M CB 1.094 33.719 32.600 0.041 0.000 1.330 97 M HN 0.425 nan 8.290 nan 0.000 0.516 98 V N 1.870 121.807 119.914 0.038 0.000 2.811 98 V HA 0.255 4.375 4.120 -0.000 0.000 0.302 98 V C 0.038 176.076 176.094 -0.092 0.000 1.063 98 V CA -0.050 62.219 62.300 -0.051 0.000 1.088 98 V CB 1.039 32.803 31.823 -0.097 0.000 0.982 98 V HN 0.361 nan 8.190 nan 0.000 0.485 99 L N 5.554 126.631 121.223 -0.242 0.000 2.322 99 L HA 0.533 4.873 4.340 -0.000 0.000 0.279 99 L C -1.045 175.411 176.870 -0.690 0.000 1.036 99 L CA -0.332 54.286 54.840 -0.370 0.000 0.807 99 L CB 1.340 43.079 42.059 -0.533 0.000 1.226 99 L HN 0.461 nan 8.230 nan 0.000 0.433 100 F N 1.686 121.208 119.950 -0.714 0.000 2.467 100 F HA 0.512 5.039 4.527 -0.000 0.000 0.336 100 F C -0.145 174.952 175.800 -1.170 0.000 1.123 100 F CA -0.402 57.118 58.000 -0.799 0.000 0.964 100 F CB 1.305 39.876 39.000 -0.715 0.000 1.136 100 F HN 0.120 nan 8.300 nan 0.000 0.447 101 F N 1.880 121.343 119.950 -0.812 0.000 2.440 101 F HA 0.734 5.261 4.527 -0.000 0.000 0.328 101 F C -0.236 175.163 175.800 -0.669 0.000 1.070 101 F CA -1.254 56.216 58.000 -0.884 0.000 1.011 101 F CB 1.480 39.516 39.000 -1.607 0.000 1.226 101 F HN -0.030 nan 8.300 nan 0.000 0.491 102 V N 1.532 121.387 119.914 -0.099 0.000 2.447 102 V HA 0.164 4.284 4.120 -0.000 0.000 0.292 102 V C -0.538 175.684 176.094 0.212 0.000 1.021 102 V CA -1.127 61.217 62.300 0.073 0.000 0.850 102 V CB 1.438 33.347 31.823 0.143 0.000 1.005 102 V HN 0.983 nan 8.190 nan 0.000 0.426 103 C N 6.196 125.694 119.300 0.330 0.000 2.633 103 C HA 0.249 4.709 4.460 -0.000 0.000 0.415 103 C C 1.655 176.761 174.990 0.194 0.000 1.393 103 C CA -0.032 59.176 59.018 0.317 0.000 1.700 103 C CB -1.001 26.922 27.740 0.306 0.000 2.541 103 C HN 0.904 nan 8.230 nan 0.000 0.603 104 L N 5.170 126.490 121.223 0.161 0.000 2.612 104 L HA 0.071 4.411 4.340 -0.000 0.000 0.230 104 L C 1.961 178.885 176.870 0.090 0.000 1.140 104 L CA 0.335 55.245 54.840 0.116 0.000 0.896 104 L CB -0.277 41.845 42.059 0.105 0.000 1.065 104 L HN 0.819 nan 8.230 nan 0.000 0.447 105 S N -0.902 114.853 115.700 0.091 0.000 2.566 105 S HA -0.040 4.430 4.470 -0.000 0.000 0.234 105 S C 1.443 176.078 174.600 0.058 0.000 1.075 105 S CA 0.427 58.665 58.200 0.063 0.000 0.926 105 S CB 0.332 63.561 63.200 0.049 0.000 0.811 105 S HN 0.664 nan 8.310 nan 0.000 0.518 106 C N 1.955 121.300 119.300 0.075 0.000 3.385 106 C HA 0.546 5.006 4.460 -0.000 0.000 0.288 106 C C 1.040 176.098 174.990 0.113 0.000 1.429 106 C CA -0.258 58.803 59.018 0.072 0.000 1.778 106 C CB -0.966 26.801 27.740 0.045 0.000 2.503 106 C HN 0.639 nan 8.230 nan 0.000 0.646 107 S N -0.189 115.589 115.700 0.129 0.000 3.581 107 S HA -0.325 4.145 4.470 -0.000 0.000 0.354 107 S C -0.225 174.477 174.600 0.170 0.000 1.059 107 S CA 1.418 59.699 58.200 0.135 0.000 1.060 107 S CB -3.019 60.238 63.200 0.096 0.000 0.908 107 S HN 1.182 nan 8.310 nan 0.000 0.475 108 H N 0.895 120.039 119.070 0.124 0.000 2.548 108 H HA 0.680 5.236 4.556 -0.000 0.000 0.331 108 H C 0.240 175.690 175.328 0.204 0.000 1.093 108 H CA -0.563 55.567 56.048 0.136 0.000 1.367 108 H CB 0.534 30.357 29.762 0.102 0.000 1.455 108 H HN 0.509 nan 8.280 nan 0.000 0.519 109 I N 7.939 128.197 120.570 -0.521 0.000 2.297 109 I HA 0.178 4.348 4.170 -0.000 0.000 0.291 109 I C -0.586 175.126 176.117 -0.675 0.000 1.033 109 I CA -0.429 60.611 61.300 -0.433 0.000 1.253 109 I CB -0.092 37.737 38.000 -0.286 0.000 1.396 109 I HN 0.466 nan 8.210 nan 0.000 0.476 110 F N 3.143 122.786 119.950 -0.513 0.000 2.613 110 F HA 0.856 5.383 4.527 -0.000 0.000 0.342 110 F C -0.198 175.414 175.800 -0.313 0.000 1.066 110 F CA -0.740 57.002 58.000 -0.430 0.000 1.002 110 F CB 1.420 40.351 39.000 -0.114 0.000 1.319 110 F HN 0.087 nan 8.300 nan 0.000 0.495 111 T N -0.357 114.146 114.554 -0.085 0.000 2.896 111 T HA 0.281 4.631 4.350 -0.000 0.000 0.297 111 T C 0.228 174.939 174.700 0.019 0.000 1.108 111 T CA -0.291 61.714 62.100 -0.158 0.000 1.004 111 T CB 1.710 70.431 68.868 -0.246 0.000 1.159 111 T HN 0.794 nan 8.240 nan 0.000 0.499 112 S N -0.040 115.656 115.700 -0.007 0.000 2.575 112 S HA 0.084 4.554 4.470 -0.000 0.000 0.215 112 S C 0.386 174.969 174.600 -0.027 0.000 0.966 112 S CA -0.230 57.990 58.200 0.033 0.000 0.911 112 S CB -0.167 63.091 63.200 0.097 0.000 0.780 112 S HN 0.632 nan 8.310 nan 0.000 0.514 113 D N 2.460 122.821 120.400 -0.065 0.000 2.348 113 D HA 0.115 4.755 4.640 -0.000 0.000 0.259 113 D C 0.852 177.153 176.300 0.002 0.000 1.296 113 D CA 0.157 54.133 54.000 -0.040 0.000 0.931 113 D CB 0.480 41.249 40.800 -0.051 0.000 1.067 113 D HN 0.351 nan 8.370 nan 0.000 0.503 114 Q N 2.176 121.976 119.800 0.000 0.000 2.508 114 Q HA -0.089 4.251 4.340 -0.000 0.000 0.214 114 Q C 0.686 176.693 176.000 0.010 0.000 0.979 114 Q CA 0.857 56.664 55.803 0.008 0.000 0.911 114 Q CB 0.320 29.059 28.738 0.001 0.000 0.969 114 Q HN 0.381 nan 8.270 nan 0.000 0.504 115 K N 0.473 120.878 120.400 0.009 0.000 2.498 115 K HA 0.121 4.441 4.320 -0.000 0.000 0.207 115 K C -0.548 176.057 176.600 0.009 0.000 1.033 115 K CA -0.320 55.972 56.287 0.008 0.000 1.138 115 K CB 0.458 32.960 32.500 0.005 0.000 0.860 115 K HN 0.120 nan 8.250 nan 0.000 0.490 116 N N 2.644 121.358 118.700 0.023 0.000 2.068 116 N HA -0.134 4.606 4.740 -0.000 0.000 0.290 116 N C 0.412 175.916 175.510 -0.010 0.000 1.372 116 N CA 0.866 53.933 53.050 0.029 0.000 0.863 116 N CB 0.471 39.017 38.487 0.098 0.000 1.174 116 N HN 0.277 nan 8.380 nan 0.000 0.494 117 K N 1.988 122.357 120.400 -0.051 0.000 2.348 117 K HA 0.142 4.462 4.320 -0.000 0.000 0.194 117 K C 0.555 177.093 176.600 -0.104 0.000 1.052 117 K CA 0.319 56.571 56.287 -0.058 0.000 1.004 117 K CB 0.603 33.077 32.500 -0.043 0.000 0.873 117 K HN 0.349 nan 8.250 nan 0.000 0.523 118 R N 0.052 120.423 120.500 -0.214 0.000 2.758 118 R HA 0.259 4.599 4.340 -0.000 0.000 0.265 118 R C 0.533 176.638 176.300 -0.324 0.000 1.016 118 R CA -0.308 55.627 56.100 -0.275 0.000 1.040 118 R CB 1.342 31.444 30.300 -0.331 0.000 1.152 118 R HN -0.121 nan 8.270 nan 0.000 0.503 119 T N 0.231 114.679 114.554 -0.177 0.000 3.023 119 T HA 0.014 4.364 4.350 -0.000 0.000 0.249 119 T C 1.274 176.033 174.700 0.099 0.000 1.050 119 T CA 0.681 62.771 62.100 -0.018 0.000 1.088 119 T CB 0.334 69.222 68.868 0.032 0.000 0.946 119 T HN 0.489 nan 8.240 nan 0.000 0.480 120 Q N -0.351 119.473 119.800 0.039 0.000 2.378 120 Q HA 0.319 4.659 4.340 -0.000 0.000 0.229 120 Q C -0.133 176.083 176.000 0.360 0.000 0.882 120 Q CA -0.134 55.789 55.803 0.200 0.000 0.936 120 Q CB 0.358 29.164 28.738 0.113 0.000 1.092 120 Q HN 0.389 nan 8.270 nan 0.000 0.535 121 F N 0.879 120.887 119.950 0.095 0.000 3.043 121 F HA -0.275 4.252 4.527 -0.000 0.000 0.290 121 F C 0.230 176.060 175.800 0.050 0.000 0.844 121 F CA 0.679 58.747 58.000 0.113 0.000 1.184 121 F CB -2.279 36.822 39.000 0.167 0.000 1.246 121 F HN 0.050 nan 8.300 nan 0.000 0.536 122 S N 0.000 115.779 115.700 0.132 0.000 2.498 122 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 122 S CA 0.000 58.247 58.200 0.078 0.000 1.107 122 S CB 0.000 63.245 63.200 0.076 0.000 0.593 122 S HN 0.000 nan 8.310 nan 0.000 0.517