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 3hal_1_A DATA FIRST_RESID 7 DATA SEQUENCE NYKLPKLLYC SNGGHFLRIL PDGTVDGTRD RSDQHIQLQL SAESVGEVYI DATA SEQUENCE KSTETGQYLA MDTDGLLYGS QTPSEECLFL ERLEENHYNT YTSKKHAEKN DATA SEQUENCE WFVGLKKNGS CKRGPRTHYG QKAILFLPLP V 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.259 175.510 -0.418 0.000 1.280 7 N CA 0.000 52.818 53.050 -0.386 0.000 0.885 7 N CB 0.000 38.404 38.487 -0.139 0.000 1.341 8 Y N -0.779 119.553 120.300 0.054 0.000 2.682 8 Y HA 0.494 5.179 4.550 0.225 0.000 0.251 8 Y C 1.204 177.131 175.900 0.045 0.000 1.172 8 Y CA -0.624 57.511 58.100 0.058 0.000 1.186 8 Y CB 0.431 38.935 38.460 0.073 0.000 1.216 8 Y HN 0.441 nan 8.280 nan 0.000 0.540 9 K N 0.285 120.764 120.400 0.132 0.000 2.001 9 K HA 0.033 4.486 4.320 0.223 0.000 0.208 9 K C 0.311 176.955 176.600 0.073 0.000 1.048 9 K CA 0.940 57.282 56.287 0.092 0.000 0.932 9 K CB 0.080 32.612 32.500 0.053 0.000 0.715 9 K HN 0.157 nan 8.250 nan 0.000 0.437 10 L N 2.030 123.287 121.223 0.057 0.000 2.379 10 L HA 0.264 4.737 4.340 0.223 0.000 0.269 10 L C -2.264 174.636 176.870 0.051 0.000 1.084 10 L CA -2.480 52.383 54.840 0.039 0.000 0.802 10 L CB 0.698 42.769 42.059 0.020 0.000 1.175 10 L HN -0.102 nan 8.230 nan 0.000 0.448 11 P HA 0.194 nan 4.420 nan 0.000 0.273 11 P C -1.088 176.231 177.300 0.032 0.000 1.250 11 P CA -0.314 62.803 63.100 0.029 0.000 0.793 11 P CB 0.641 32.343 31.700 0.003 0.000 1.011 12 K N 0.520 120.942 120.400 0.037 0.000 2.482 12 K HA 0.519 4.972 4.320 0.223 0.000 0.257 12 K C -0.660 175.972 176.600 0.054 0.000 0.969 12 K CA -0.734 55.584 56.287 0.051 0.000 0.842 12 K CB 1.545 34.094 32.500 0.081 0.000 1.359 12 K HN 0.353 nan 8.250 nan 0.000 0.441 13 L N 2.025 123.301 121.223 0.088 0.000 2.325 13 L HA 0.500 4.974 4.340 0.223 0.000 0.279 13 L C 0.013 177.036 176.870 0.255 0.000 1.054 13 L CA -0.911 54.030 54.840 0.169 0.000 0.804 13 L CB 0.483 42.661 42.059 0.198 0.000 1.200 13 L HN 0.257 nan 8.230 nan 0.000 0.436 14 L N 3.519 124.909 121.223 0.277 0.000 2.264 14 L HA 0.326 4.800 4.340 0.223 0.000 0.287 14 L C -0.786 176.388 176.870 0.506 0.000 1.039 14 L CA -0.464 54.574 54.840 0.330 0.000 0.829 14 L CB 0.648 42.761 42.059 0.091 0.000 1.211 14 L HN 0.468 nan 8.230 nan 0.000 0.427 15 Y N 3.955 124.440 120.300 0.308 0.000 2.327 15 Y HA 0.303 4.987 4.550 0.224 0.000 0.336 15 Y C -0.133 175.806 175.900 0.065 0.000 1.035 15 Y CA -0.551 57.589 58.100 0.068 0.000 1.165 15 Y CB 1.244 39.675 38.460 -0.048 0.000 1.181 15 Y HN 0.593 nan 8.280 nan 0.000 0.494 16 C N 6.606 125.529 119.300 -0.629 0.000 2.273 16 C HA 0.328 4.922 4.460 0.223 0.000 0.328 16 C C 1.424 175.909 174.990 -0.843 0.000 1.275 16 C CA 0.170 58.733 59.018 -0.757 0.000 1.704 16 C CB -0.748 26.591 27.740 -0.669 0.000 2.326 16 C HN 1.058 nan 8.230 nan 0.000 0.517 17 S N 4.221 119.596 115.700 -0.542 0.000 2.474 17 S HA -0.160 4.444 4.470 0.223 0.000 0.235 17 S C 1.604 176.004 174.600 -0.333 0.000 0.997 17 S CA 1.430 59.404 58.200 -0.377 0.000 0.949 17 S CB -0.410 62.578 63.200 -0.354 0.000 0.766 17 S HN 0.881 nan 8.310 nan 0.000 0.517 18 N N 2.666 121.159 118.700 -0.346 0.000 2.058 18 N HA -0.012 4.861 4.740 0.223 0.000 0.191 18 N C 1.533 176.952 175.510 -0.151 0.000 1.037 18 N CA 1.887 54.797 53.050 -0.233 0.000 0.848 18 N CB -0.829 37.524 38.487 -0.224 0.000 1.021 18 N HN 0.519 nan 8.380 nan 0.000 0.422 19 G N -2.671 106.066 108.800 -0.105 0.000 3.228 19 G HA2 0.354 4.448 3.960 0.223 0.000 0.245 19 G HA3 0.354 4.448 3.960 0.223 0.000 0.245 19 G C 0.433 175.153 174.900 -0.301 0.000 1.051 19 G CA 0.211 45.281 45.100 -0.050 0.000 0.809 19 G HN 0.588 nan 8.290 nan 0.000 0.531 20 G N 0.408 108.964 108.800 -0.407 0.000 2.289 20 G HA2 -0.228 3.865 3.960 0.223 0.000 0.280 20 G HA3 -0.228 3.865 3.960 0.223 0.000 0.280 20 G C -0.233 174.274 174.900 -0.654 0.000 1.089 20 G CA 0.122 44.890 45.100 -0.554 0.000 0.939 20 G HN 0.721 nan 8.290 nan 0.000 0.499 21 H N -1.393 117.360 119.070 -0.527 0.000 2.499 21 H HA 0.667 5.358 4.556 0.225 0.000 0.340 21 H C 0.015 175.108 175.328 -0.392 0.000 1.148 21 H CA -0.639 55.219 56.048 -0.318 0.000 1.215 21 H CB 0.891 30.578 29.762 -0.124 0.000 1.529 21 H HN 0.168 nan 8.280 nan 0.000 0.510 22 F N 1.695 121.784 119.950 0.231 0.000 2.404 22 F HA 0.159 4.818 4.527 0.221 0.000 0.345 22 F C 0.143 176.054 175.800 0.184 0.000 1.110 22 F CA -0.891 57.242 58.000 0.222 0.000 1.130 22 F CB 0.557 39.668 39.000 0.185 0.000 1.129 22 F HN 0.282 nan 8.300 nan 0.000 0.500 23 L N 4.473 125.887 121.223 0.319 0.000 2.453 23 L HA 0.259 4.733 4.340 0.223 0.000 0.272 23 L C -0.068 176.874 176.870 0.119 0.000 1.182 23 L CA 0.343 55.278 54.840 0.159 0.000 0.858 23 L CB 0.170 42.219 42.059 -0.017 0.000 1.120 23 L HN 0.716 nan 8.230 nan 0.000 0.474 24 R N 5.254 125.803 120.500 0.081 0.000 2.575 24 R HA 0.596 5.069 4.340 0.223 0.000 0.293 24 R C -1.531 174.788 176.300 0.031 0.000 0.983 24 R CA -0.599 55.552 56.100 0.084 0.000 0.887 24 R CB 1.049 31.418 30.300 0.115 0.000 1.184 24 R HN 0.733 nan 8.270 nan 0.000 0.445 25 I N 6.485 127.070 120.570 0.025 0.000 2.359 25 I HA 0.241 4.545 4.170 0.223 0.000 0.284 25 I C -0.141 175.929 176.117 -0.078 0.000 1.018 25 I CA -0.655 60.635 61.300 -0.017 0.000 1.173 25 I CB 1.334 39.318 38.000 -0.026 0.000 1.326 25 I HN 0.442 nan 8.210 nan 0.000 0.462 26 L N 7.674 128.823 121.223 -0.124 0.000 2.453 26 L HA 0.232 4.705 4.340 0.223 0.000 0.261 26 L C -1.256 175.455 176.870 -0.265 0.000 1.179 26 L CA -1.333 53.338 54.840 -0.282 0.000 0.813 26 L CB 0.431 42.396 42.059 -0.157 0.000 1.110 26 L HN 0.320 nan 8.230 nan 0.000 0.466 27 P HA -0.152 nan 4.420 nan 0.000 0.220 27 P C 0.523 177.776 177.300 -0.078 0.000 1.148 27 P CA 0.961 63.952 63.100 -0.181 0.000 0.803 27 P CB 0.003 31.615 31.700 -0.147 0.000 0.782 28 D N -1.795 118.564 120.400 -0.068 0.000 2.349 28 D HA 0.071 4.844 4.640 0.223 0.000 0.224 28 D C 1.404 177.708 176.300 0.006 0.000 1.029 28 D CA 0.645 54.632 54.000 -0.022 0.000 0.879 28 D CB -0.846 39.942 40.800 -0.019 0.000 0.906 28 D HN 0.219 nan 8.370 nan 0.000 0.528 29 G N -0.720 108.084 108.800 0.007 0.000 2.176 29 G HA2 -0.240 3.854 3.960 0.223 0.000 0.232 29 G HA3 -0.240 3.854 3.960 0.223 0.000 0.232 29 G C 0.372 175.320 174.900 0.080 0.000 0.986 29 G CA 0.179 45.318 45.100 0.065 0.000 0.643 29 G HN 0.448 nan 8.290 nan 0.000 0.522 30 T N 0.847 115.421 114.554 0.032 0.000 2.919 30 T HA 0.490 4.973 4.350 0.223 0.000 0.302 30 T C 0.295 175.010 174.700 0.024 0.000 1.031 30 T CA 0.202 62.322 62.100 0.034 0.000 1.127 30 T CB 2.150 71.022 68.868 0.007 0.000 0.952 30 T HN 0.451 nan 8.240 nan 0.000 0.540 31 V N 4.801 124.736 119.914 0.035 0.000 2.495 31 V HA 0.577 4.830 4.120 0.223 0.000 0.298 31 V C -0.330 175.768 176.094 0.006 0.000 1.031 31 V CA -0.671 61.637 62.300 0.013 0.000 0.871 31 V CB 1.811 33.640 31.823 0.010 0.000 0.988 31 V HN 1.098 nan 8.190 nan 0.000 0.432 32 D N 3.055 123.456 120.400 0.002 0.000 3.057 32 D HA 0.629 5.403 4.640 0.223 0.000 0.328 32 D C -0.168 176.134 176.300 0.003 0.000 1.317 32 D CA -0.228 53.764 54.000 -0.013 0.000 0.973 32 D CB 1.436 42.225 40.800 -0.019 0.000 1.424 32 D HN 0.700 nan 8.370 nan 0.000 0.569 33 G N -1.832 106.944 108.800 -0.040 0.000 2.533 33 G HA2 0.561 4.654 3.960 0.223 0.000 0.304 33 G HA3 0.561 4.654 3.960 0.223 0.000 0.304 33 G C -1.330 173.672 174.900 0.169 0.000 1.263 33 G CA -0.546 44.579 45.100 0.043 0.000 0.964 33 G HN 0.536 nan 8.290 nan 0.000 0.479 34 T N -0.951 113.810 114.554 0.345 0.000 2.909 34 T HA 0.399 4.883 4.350 0.223 0.000 0.299 34 T C 0.718 175.663 174.700 0.408 0.000 1.073 34 T CA -0.661 61.664 62.100 0.375 0.000 0.999 34 T CB 1.588 70.609 68.868 0.256 0.000 1.098 34 T HN 0.398 nan 8.240 nan 0.000 0.477 35 R N 1.364 122.018 120.500 0.256 0.000 2.313 35 R HA 0.102 4.576 4.340 0.223 0.000 0.199 35 R C -0.170 176.327 176.300 0.328 0.000 0.958 35 R CA 0.017 56.214 56.100 0.162 0.000 1.047 35 R CB 0.138 30.423 30.300 -0.024 0.000 0.955 35 R HN 0.481 nan 8.270 nan 0.000 0.481 36 D N 1.069 121.638 120.400 0.282 0.000 2.422 36 D HA 0.022 4.796 4.640 0.223 0.000 0.227 36 D C 0.822 177.146 176.300 0.041 0.000 1.190 36 D CA -0.086 54.008 54.000 0.155 0.000 0.905 36 D CB 0.642 41.501 40.800 0.099 0.000 1.034 36 D HN -0.107 nan 8.370 nan 0.000 0.507 37 R N 1.890 122.359 120.500 -0.051 0.000 2.241 37 R HA -0.108 4.365 4.340 0.223 0.000 0.224 37 R C 1.491 177.607 176.300 -0.308 0.000 1.101 37 R CA 1.281 57.108 56.100 -0.454 0.000 0.995 37 R CB 0.162 30.283 30.300 -0.298 0.000 0.870 37 R HN 0.398 nan 8.270 nan 0.000 0.463 38 S N -0.686 114.926 115.700 -0.145 0.000 2.575 38 S HA -0.006 4.598 4.470 0.223 0.000 0.215 38 S C 0.311 174.854 174.600 -0.095 0.000 0.966 38 S CA -0.522 57.611 58.200 -0.111 0.000 0.911 38 S CB 0.093 63.254 63.200 -0.066 0.000 0.780 38 S HN 0.189 nan 8.310 nan 0.000 0.514 39 D N 1.474 121.825 120.400 -0.082 0.000 2.455 39 D HA 0.022 4.795 4.640 0.223 0.000 0.241 39 D C 0.625 176.864 176.300 -0.102 0.000 1.138 39 D CA 0.109 54.081 54.000 -0.046 0.000 0.877 39 D CB 0.941 41.756 40.800 0.025 0.000 1.187 39 D HN 0.153 nan 8.370 nan 0.000 0.451 40 Q N 2.012 121.707 119.800 -0.175 0.000 2.369 40 Q HA -0.101 4.372 4.340 0.223 0.000 0.206 40 Q C 0.644 176.425 176.000 -0.364 0.000 0.963 40 Q CA 1.110 56.725 55.803 -0.313 0.000 0.894 40 Q CB -0.120 28.343 28.738 -0.459 0.000 0.965 40 Q HN 0.597 nan 8.270 nan 0.000 0.475 41 H N -0.812 118.247 119.070 -0.017 0.000 2.505 41 H HA 0.201 4.892 4.556 0.224 0.000 0.286 41 H C 1.356 176.679 175.328 -0.008 0.000 1.072 41 H CA -0.102 55.937 56.048 -0.014 0.000 1.141 41 H CB 0.194 29.955 29.762 -0.003 0.000 1.550 41 H HN 0.193 nan 8.280 nan 0.000 0.547 42 I N -2.368 118.234 120.570 0.053 0.000 4.018 42 I HA 0.211 4.514 4.170 0.223 0.000 0.337 42 I C -0.257 175.866 176.117 0.010 0.000 1.327 42 I CA -0.283 61.048 61.300 0.053 0.000 1.100 42 I CB 0.379 38.415 38.000 0.059 0.000 1.025 42 I HN -0.115 nan 8.210 nan 0.000 0.396 43 Q N 2.765 122.551 119.800 -0.023 0.000 2.307 43 Q HA 0.591 5.064 4.340 0.223 0.000 0.259 43 Q C -1.050 174.935 176.000 -0.025 0.000 0.998 43 Q CA 0.411 56.195 55.803 -0.031 0.000 0.923 43 Q CB 1.528 30.235 28.738 -0.052 0.000 1.196 43 Q HN 0.457 nan 8.270 nan 0.000 0.416 44 L N 2.263 123.475 121.223 -0.019 0.000 2.341 44 L HA 0.456 4.930 4.340 0.223 0.000 0.278 44 L C -0.403 176.457 176.870 -0.017 0.000 1.005 44 L CA -1.173 53.646 54.840 -0.035 0.000 0.818 44 L CB 1.813 43.839 42.059 -0.056 0.000 1.259 44 L HN 0.427 nan 8.230 nan 0.000 0.418 45 Q N 2.919 122.702 119.800 -0.029 0.000 2.360 45 Q HA 0.478 4.952 4.340 0.223 0.000 0.254 45 Q C -1.315 174.697 176.000 0.020 0.000 0.975 45 Q CA -0.289 55.516 55.803 0.004 0.000 0.912 45 Q CB 1.219 29.948 28.738 -0.015 0.000 1.212 45 Q HN 0.432 nan 8.270 nan 0.000 0.452 46 L N 2.820 124.085 121.223 0.071 0.000 2.326 46 L HA 0.598 5.072 4.340 0.223 0.000 0.278 46 L C -0.188 176.668 176.870 -0.022 0.000 1.092 46 L CA 0.249 55.121 54.840 0.053 0.000 0.810 46 L CB 1.588 43.747 42.059 0.167 0.000 1.153 46 L HN 0.822 nan 8.230 nan 0.000 0.439 47 S N 1.679 117.310 115.700 -0.116 0.000 2.549 47 S HA 0.917 5.521 4.470 0.223 0.000 0.280 47 S C -0.669 173.753 174.600 -0.297 0.000 1.109 47 S CA -0.785 57.314 58.200 -0.168 0.000 0.905 47 S CB 1.754 64.986 63.200 0.053 0.000 1.081 47 S HN 0.762 nan 8.310 nan 0.000 0.477 48 A N 1.335 123.928 122.820 -0.378 0.000 2.327 48 A HA 0.708 5.162 4.320 0.223 0.000 0.283 48 A C 0.564 178.135 177.584 -0.021 0.000 1.127 48 A CA -0.361 51.524 52.037 -0.252 0.000 0.810 48 A CB 0.758 19.680 19.000 -0.130 0.000 1.066 48 A HN 1.002 nan 8.150 nan 0.000 0.492 49 E N 1.384 121.568 120.200 -0.026 0.000 3.388 49 E HA 0.293 4.777 4.350 0.223 0.000 0.390 49 E C 0.632 177.239 176.600 0.013 0.000 0.432 49 E CA 0.648 57.062 56.400 0.024 0.000 2.109 49 E CB -0.011 29.657 29.700 -0.054 0.000 2.195 49 E HN 0.613 nan 8.360 nan 0.000 0.488 50 S N 0.032 115.727 115.700 -0.008 0.000 2.634 50 S HA 0.251 4.854 4.470 0.223 0.000 0.261 50 S C -0.303 174.309 174.600 0.021 0.000 1.271 50 S CA -0.529 57.676 58.200 0.007 0.000 0.985 50 S CB 0.854 64.050 63.200 -0.006 0.000 0.968 50 S HN 0.319 nan 8.310 nan 0.000 0.568 51 V N 1.663 121.598 119.914 0.035 0.000 2.509 51 V HA 0.348 4.602 4.120 0.223 0.000 0.297 51 V C 1.522 177.649 176.094 0.055 0.000 1.014 51 V CA 1.016 63.350 62.300 0.057 0.000 1.127 51 V CB -0.774 31.078 31.823 0.048 0.000 0.925 51 V HN 1.286 nan 8.190 nan 0.000 0.480 52 G N 3.524 112.378 108.800 0.090 0.000 2.162 52 G HA2 -0.224 3.870 3.960 0.223 0.000 0.260 52 G HA3 -0.224 3.870 3.960 0.223 0.000 0.260 52 G C -0.040 174.902 174.900 0.070 0.000 0.976 52 G CA 0.309 45.465 45.100 0.092 0.000 0.655 52 G HN 0.748 nan 8.290 nan 0.000 0.533 53 E N -0.332 119.885 120.200 0.029 0.000 2.183 53 E HA 0.613 5.097 4.350 0.223 0.000 0.271 53 E C 0.064 176.621 176.600 -0.071 0.000 0.919 53 E CA -0.561 55.823 56.400 -0.027 0.000 0.781 53 E CB 2.729 32.374 29.700 -0.093 0.000 1.140 53 E HN 0.769 nan 8.360 nan 0.000 0.402 54 V N -0.301 119.576 119.914 -0.062 0.000 2.962 54 V HA 0.532 4.785 4.120 0.223 0.000 0.313 54 V C -1.285 174.722 176.094 -0.146 0.000 1.099 54 V CA -0.980 61.259 62.300 -0.101 0.000 0.971 54 V CB 0.916 32.746 31.823 0.011 0.000 1.028 54 V HN 0.548 nan 8.190 nan 0.000 0.430 55 Y N 2.356 122.690 120.300 0.057 0.000 2.352 55 Y HA 0.758 5.438 4.550 0.216 0.000 0.326 55 Y C 0.273 176.236 175.900 0.105 0.000 1.166 55 Y CA -0.850 57.345 58.100 0.158 0.000 1.182 55 Y CB 1.721 40.308 38.460 0.212 0.000 1.216 55 Y HN 0.562 nan 8.280 nan 0.000 0.474 56 I N 3.151 123.889 120.570 0.280 0.000 2.439 56 I HA 0.314 4.617 4.170 0.223 0.000 0.283 56 I C -0.728 175.395 176.117 0.010 0.000 1.023 56 I CA -0.679 60.642 61.300 0.036 0.000 1.100 56 I CB 1.444 39.337 38.000 -0.178 0.000 1.238 56 I HN 0.451 nan 8.210 nan 0.000 0.445 57 K N 4.440 124.788 120.400 -0.086 0.000 2.324 57 K HA 0.427 4.880 4.320 0.223 0.000 0.253 57 K C -0.308 176.180 176.600 -0.188 0.000 0.932 57 K CA -0.458 55.665 56.287 -0.274 0.000 0.799 57 K CB 1.982 34.192 32.500 -0.483 0.000 1.154 57 K HN 0.509 nan 8.250 nan 0.000 0.425 58 S N 2.054 117.648 115.700 -0.177 0.000 2.516 58 S HA -0.025 4.579 4.470 0.223 0.000 0.282 58 S C 1.278 175.821 174.600 -0.095 0.000 1.286 58 S CA 0.125 58.270 58.200 -0.092 0.000 1.066 58 S CB 0.524 63.700 63.200 -0.040 0.000 0.884 58 S HN 0.743 nan 8.310 nan 0.000 0.491 59 T N 2.147 116.663 114.554 -0.063 0.000 2.951 59 T HA -0.053 4.430 4.350 0.223 0.000 0.268 59 T C 1.456 176.129 174.700 -0.045 0.000 1.073 59 T CA 1.136 63.200 62.100 -0.059 0.000 1.134 59 T CB -0.308 68.531 68.868 -0.047 0.000 0.884 59 T HN 0.659 nan 8.240 nan 0.000 0.479 60 E N 2.025 122.210 120.200 -0.025 0.000 2.072 60 E HA -0.074 4.410 4.350 0.223 0.000 0.190 60 E C 2.221 178.837 176.600 0.025 0.000 0.982 60 E CA 1.853 58.248 56.400 -0.008 0.000 0.803 60 E CB -0.362 29.325 29.700 -0.022 0.000 0.755 60 E HN 0.747 nan 8.360 nan 0.000 0.453 61 T N -4.683 109.893 114.554 0.036 0.000 2.985 61 T HA 0.335 4.819 4.350 0.223 0.000 0.254 61 T C 1.509 176.191 174.700 -0.029 0.000 1.021 61 T CA 0.427 62.542 62.100 0.024 0.000 0.957 61 T CB 0.498 69.391 68.868 0.041 0.000 1.047 61 T HN 0.318 nan 8.240 nan 0.000 0.511 62 G N 1.541 110.290 108.800 -0.085 0.000 2.162 62 G HA2 -0.270 3.823 3.960 0.223 0.000 0.260 62 G HA3 -0.270 3.823 3.960 0.223 0.000 0.260 62 G C -0.108 174.650 174.900 -0.237 0.000 0.976 62 G CA 0.222 45.222 45.100 -0.166 0.000 0.655 62 G HN 0.694 nan 8.290 nan 0.000 0.533 63 Q N -0.709 119.002 119.800 -0.148 0.000 2.352 63 Q HA 0.497 4.970 4.340 0.223 0.000 0.260 63 Q C -0.410 175.467 176.000 -0.204 0.000 0.976 63 Q CA -0.178 55.575 55.803 -0.084 0.000 0.881 63 Q CB 0.602 29.332 28.738 -0.013 0.000 1.235 63 Q HN 0.440 nan 8.270 nan 0.000 0.419 64 Y N 0.941 121.238 120.300 -0.005 0.000 2.323 64 Y HA 0.208 4.891 4.550 0.222 0.000 0.331 64 Y C 0.062 175.948 175.900 -0.024 0.000 1.092 64 Y CA -0.853 57.253 58.100 0.009 0.000 1.150 64 Y CB 0.721 39.205 38.460 0.040 0.000 1.200 64 Y HN 0.505 nan 8.280 nan 0.000 0.472 65 L N 3.289 124.585 121.223 0.122 0.000 2.490 65 L HA 0.455 4.929 4.340 0.223 0.000 0.274 65 L C -0.148 176.834 176.870 0.187 0.000 1.201 65 L CA 0.421 55.287 54.840 0.044 0.000 0.869 65 L CB -0.335 41.662 42.059 -0.102 0.000 1.123 65 L HN 0.744 nan 8.230 nan 0.000 0.484 66 A N 6.291 129.074 122.820 -0.061 0.000 2.566 66 A HA 0.769 5.222 4.320 0.223 0.000 0.292 66 A C -1.178 176.356 177.584 -0.082 0.000 1.112 66 A CA -0.684 51.218 52.037 -0.224 0.000 0.707 66 A CB 1.442 19.862 19.000 -0.966 0.000 1.302 66 A HN 0.772 nan 8.150 nan 0.000 0.409 67 M N 2.110 121.799 119.600 0.149 0.000 2.263 67 M HA 0.451 5.065 4.480 0.223 0.000 0.295 67 M C -1.284 175.311 176.300 0.492 0.000 1.028 67 M CA -0.581 54.934 55.300 0.359 0.000 0.921 67 M CB 1.540 34.392 32.600 0.419 0.000 1.601 67 M HN 0.967 nan 8.290 nan 0.000 0.440 68 D N 2.170 122.869 120.400 0.498 0.000 2.478 68 D HA 0.226 5.000 4.640 0.223 0.000 0.269 68 D C 0.899 177.372 176.300 0.289 0.000 1.232 68 D CA 0.048 54.269 54.000 0.368 0.000 1.059 68 D CB 0.336 41.217 40.800 0.134 0.000 1.104 68 D HN 0.698 nan 8.370 nan 0.000 0.566 69 T N -3.859 110.830 114.554 0.224 0.000 3.113 69 T HA -0.053 4.431 4.350 0.223 0.000 0.263 69 T C 0.503 175.327 174.700 0.205 0.000 1.143 69 T CA 0.586 62.824 62.100 0.229 0.000 1.090 69 T CB -0.245 68.734 68.868 0.185 0.000 0.922 69 T HN 0.337 nan 8.240 nan 0.000 0.521 70 D N 0.921 121.374 120.400 0.088 0.000 2.363 70 D HA 0.268 5.041 4.640 0.223 0.000 0.214 70 D C 1.596 177.696 176.300 -0.334 0.000 1.093 70 D CA 0.575 54.547 54.000 -0.046 0.000 0.837 70 D CB 0.259 41.036 40.800 -0.038 0.000 0.948 70 D HN 0.584 nan 8.370 nan 0.000 0.507 71 G N 1.410 110.009 108.800 -0.335 0.000 2.159 71 G HA2 -0.280 3.814 3.960 0.223 0.000 0.256 71 G HA3 -0.280 3.814 3.960 0.223 0.000 0.256 71 G C 0.143 174.944 174.900 -0.166 0.000 0.977 71 G CA 0.087 44.869 45.100 -0.530 0.000 0.652 71 G HN 0.321 nan 8.290 nan 0.000 0.531 72 L N 1.470 122.674 121.223 -0.031 0.000 2.331 72 L HA 0.685 5.159 4.340 0.223 0.000 0.278 72 L C 0.710 177.691 176.870 0.185 0.000 1.106 72 L CA -0.651 54.218 54.840 0.049 0.000 0.824 72 L CB 0.681 42.766 42.059 0.043 0.000 1.142 72 L HN 0.172 nan 8.230 nan 0.000 0.443 73 L N 6.346 127.658 121.223 0.149 0.000 2.417 73 L HA 0.336 4.810 4.340 0.223 0.000 0.268 73 L C -0.650 176.361 176.870 0.235 0.000 1.158 73 L CA -0.255 54.685 54.840 0.166 0.000 0.819 73 L CB 0.384 42.482 42.059 0.065 0.000 1.112 73 L HN 0.728 nan 8.230 nan 0.000 0.458 74 Y N -0.077 120.275 120.300 0.088 0.000 2.670 74 Y HA 0.747 5.408 4.550 0.185 0.000 0.334 74 Y C -0.243 175.707 175.900 0.082 0.000 1.185 74 Y CA -1.494 56.645 58.100 0.065 0.000 1.053 74 Y CB 1.104 39.601 38.460 0.062 0.000 1.298 74 Y HN 0.473 nan 8.280 nan 0.000 0.459 75 G N 0.846 109.726 108.800 0.133 0.000 2.338 75 G HA2 0.450 4.544 3.960 0.223 0.000 0.298 75 G HA3 0.450 4.544 3.960 0.223 0.000 0.298 75 G C -1.159 173.842 174.900 0.169 0.000 1.140 75 G CA -0.544 44.588 45.100 0.054 0.000 0.860 75 G HN 0.701 nan 8.290 nan 0.000 0.470 76 S N 1.052 116.813 115.700 0.101 0.000 2.472 76 S HA 0.265 4.868 4.470 0.223 0.000 0.303 76 S C 1.081 175.810 174.600 0.215 0.000 1.099 76 S CA -0.713 57.613 58.200 0.210 0.000 1.077 76 S CB 1.483 64.772 63.200 0.149 0.000 1.031 76 S HN 0.532 nan 8.310 nan 0.000 0.487 77 Q N 1.849 121.757 119.800 0.181 0.000 2.167 77 Q HA 0.008 4.482 4.340 0.223 0.000 0.202 77 Q C 1.028 177.146 176.000 0.196 0.000 0.970 77 Q CA 1.128 57.024 55.803 0.155 0.000 0.855 77 Q CB -0.523 28.277 28.738 0.103 0.000 0.911 77 Q HN 0.877 nan 8.270 nan 0.000 0.438 78 T N -1.714 112.924 114.554 0.139 0.000 2.932 78 T HA 0.502 4.986 4.350 0.223 0.000 0.289 78 T C -2.768 171.814 174.700 -0.197 0.000 1.039 78 T CA -2.372 59.736 62.100 0.013 0.000 1.024 78 T CB 2.354 71.215 68.868 -0.012 0.000 1.090 78 T HN -0.205 nan 8.240 nan 0.000 0.496 79 P HA 0.244 nan 4.420 nan 0.000 0.231 79 P C 0.213 177.343 177.300 -0.282 0.000 1.811 79 P CA -0.444 62.153 63.100 -0.838 0.000 1.051 79 P CB -0.504 30.403 31.700 -1.321 0.000 1.951 80 S N 0.507 116.135 115.700 -0.120 0.000 2.661 80 S HA 0.102 4.706 4.470 0.223 0.000 0.265 80 S C 1.453 176.050 174.600 -0.005 0.000 1.225 80 S CA -0.495 57.686 58.200 -0.032 0.000 0.986 80 S CB 0.688 63.897 63.200 0.014 0.000 1.008 80 S HN 0.426 nan 8.310 nan 0.000 0.565 81 E N -0.212 119.974 120.200 -0.023 0.000 2.347 81 E HA -0.144 4.340 4.350 0.223 0.000 0.196 81 E C 1.000 177.529 176.600 -0.118 0.000 1.008 81 E CA 1.041 57.402 56.400 -0.066 0.000 0.852 81 E CB -0.363 29.291 29.700 -0.076 0.000 0.783 81 E HN 0.712 nan 8.360 nan 0.000 0.505 82 E N -0.029 120.133 120.200 -0.063 0.000 2.478 82 E HA -0.026 4.457 4.350 0.223 0.000 0.198 82 E C 0.972 177.458 176.600 -0.189 0.000 1.046 82 E CA 0.644 57.003 56.400 -0.068 0.000 0.870 82 E CB 0.039 29.809 29.700 0.117 0.000 0.818 82 E HN 0.348 nan 8.360 nan 0.000 0.527 83 C N 0.181 119.396 119.300 -0.143 0.000 2.791 83 C HA 0.286 4.880 4.460 0.223 0.000 0.270 83 C C 0.715 175.569 174.990 -0.226 0.000 1.257 83 C CA -0.640 58.346 59.018 -0.054 0.000 1.699 83 C CB -0.683 27.153 27.740 0.160 0.000 1.904 83 C HN 0.274 nan 8.230 nan 0.000 0.603 84 L N 1.360 122.301 121.223 -0.470 0.000 2.305 84 L HA 0.446 4.920 4.340 0.223 0.000 0.281 84 L C -0.748 175.741 176.870 -0.634 0.000 1.085 84 L CA 0.164 54.678 54.840 -0.543 0.000 0.813 84 L CB 0.666 42.454 42.059 -0.451 0.000 1.157 84 L HN 0.159 nan 8.230 nan 0.000 0.436 85 F N 3.189 123.069 119.950 -0.116 0.000 2.546 85 F HA 0.480 5.145 4.527 0.229 0.000 0.320 85 F C -0.208 175.619 175.800 0.044 0.000 1.076 85 F CA -0.710 57.304 58.000 0.022 0.000 0.928 85 F CB 1.669 40.741 39.000 0.120 0.000 1.189 85 F HN 0.128 nan 8.300 nan 0.000 0.465 86 L N 2.201 123.568 121.223 0.239 0.000 2.257 86 L HA 0.387 4.860 4.340 0.223 0.000 0.290 86 L C -0.109 176.856 176.870 0.158 0.000 1.044 86 L CA -0.379 54.547 54.840 0.143 0.000 0.810 86 L CB 1.077 43.178 42.059 0.069 0.000 1.193 86 L HN 0.639 nan 8.230 nan 0.000 0.425 87 E N 4.663 124.933 120.200 0.117 0.000 2.146 87 E HA 0.317 4.800 4.350 0.223 0.000 0.282 87 E C -0.904 175.672 176.600 -0.040 0.000 0.989 87 E CA -0.801 55.562 56.400 -0.062 0.000 0.799 87 E CB 0.819 30.588 29.700 0.114 0.000 1.088 87 E HN 0.405 nan 8.360 nan 0.000 0.397 88 R N 3.740 124.186 120.500 -0.091 0.000 2.599 88 R HA 0.374 4.848 4.340 0.223 0.000 0.295 88 R C -0.992 175.308 176.300 0.000 0.000 0.963 88 R CA -1.183 54.922 56.100 0.009 0.000 0.883 88 R CB 1.015 31.365 30.300 0.084 0.000 1.171 88 R HN 0.483 nan 8.270 nan 0.000 0.450 89 L N 2.935 124.175 121.223 0.028 0.000 2.290 89 L HA 0.292 4.766 4.340 0.223 0.000 0.284 89 L C 1.002 177.903 176.870 0.052 0.000 1.078 89 L CA 0.388 55.248 54.840 0.034 0.000 0.815 89 L CB 0.325 42.399 42.059 0.025 0.000 1.162 89 L HN 0.374 nan 8.230 nan 0.000 0.435 90 E N 1.824 122.064 120.200 0.067 0.000 2.664 90 E HA 0.371 4.855 4.350 0.223 0.000 0.245 90 E C -0.484 176.141 176.600 0.041 0.000 1.016 90 E CA -0.826 55.618 56.400 0.072 0.000 0.963 90 E CB 0.623 30.366 29.700 0.071 0.000 1.360 90 E HN 0.441 nan 8.360 nan 0.000 0.472 91 E N 1.405 121.625 120.200 0.033 0.000 2.383 91 E HA 0.050 4.534 4.350 0.223 0.000 0.264 91 E C -0.378 176.269 176.600 0.079 0.000 1.050 91 E CA 0.066 56.475 56.400 0.016 0.000 0.896 91 E CB 0.241 29.944 29.700 0.005 0.000 0.982 91 E HN 0.328 nan 8.360 nan 0.000 0.424 92 N N 2.502 121.221 118.700 0.032 0.000 2.818 92 N HA -0.208 4.665 4.740 0.223 0.000 0.250 92 N C -0.474 175.180 175.510 0.240 0.000 1.108 92 N CA 1.125 54.273 53.050 0.163 0.000 0.745 92 N CB -1.521 37.130 38.487 0.274 0.000 1.104 92 N HN 0.752 nan 8.380 nan 0.000 0.557 93 H N -4.491 114.631 119.070 0.086 0.000 3.395 93 H HA -0.230 4.460 4.556 0.222 0.000 0.222 93 H C -0.129 175.191 175.328 -0.013 0.000 1.099 93 H CA 1.352 57.411 56.048 0.018 0.000 1.182 93 H CB -1.796 27.943 29.762 -0.039 0.000 1.188 93 H HN 0.469 nan 8.280 nan 0.000 0.317 94 Y N 1.686 122.055 120.300 0.115 0.000 2.346 94 Y HA 0.204 4.887 4.550 0.221 0.000 0.330 94 Y C 1.274 177.221 175.900 0.079 0.000 1.178 94 Y CA 0.135 58.297 58.100 0.103 0.000 1.331 94 Y CB 0.615 39.096 38.460 0.036 0.000 1.253 94 Y HN 0.108 nan 8.280 nan 0.000 0.529 95 N N 0.311 119.165 118.700 0.257 0.000 2.362 95 N HA 0.400 5.273 4.740 0.223 0.000 0.299 95 N C -0.786 174.775 175.510 0.084 0.000 1.170 95 N CA -0.708 52.393 53.050 0.084 0.000 0.825 95 N CB 1.781 40.239 38.487 -0.049 0.000 1.299 95 N HN 0.588 nan 8.380 nan 0.000 0.502 96 T N -1.942 112.577 114.554 -0.058 0.000 2.918 96 T HA 0.641 5.124 4.350 0.223 0.000 0.286 96 T C -1.060 173.508 174.700 -0.221 0.000 1.026 96 T CA -0.514 61.630 62.100 0.074 0.000 1.031 96 T CB 0.721 69.725 68.868 0.226 0.000 1.046 96 T HN 0.306 nan 8.240 nan 0.000 0.479 97 Y N 0.348 120.870 120.300 0.371 0.000 2.332 97 Y HA 0.475 5.157 4.550 0.220 0.000 0.326 97 Y C 0.456 176.597 175.900 0.403 0.000 0.978 97 Y CA -0.832 57.432 58.100 0.273 0.000 1.205 97 Y CB 2.013 40.461 38.460 -0.021 0.000 1.131 97 Y HN 0.718 nan 8.280 nan 0.000 0.462 98 T N 2.002 116.814 114.554 0.429 0.000 2.795 98 T HA 0.182 4.666 4.350 0.223 0.000 0.282 98 T C 0.075 174.965 174.700 0.317 0.000 0.980 98 T CA -0.720 61.526 62.100 0.243 0.000 1.012 98 T CB 1.184 70.031 68.868 -0.035 0.000 0.936 98 T HN 0.596 nan 8.240 nan 0.000 0.457 99 S N 2.319 118.200 115.700 0.302 0.000 2.544 99 S HA 0.019 4.623 4.470 0.223 0.000 0.290 99 S C 1.486 176.028 174.600 -0.097 0.000 1.276 99 S CA -0.187 58.036 58.200 0.039 0.000 1.075 99 S CB 0.286 63.621 63.200 0.225 0.000 0.849 99 S HN 0.792 nan 8.310 nan 0.000 0.494 100 K N 4.285 124.540 120.400 -0.242 0.000 2.057 100 K HA -0.086 4.367 4.320 0.223 0.000 0.206 100 K C 2.129 178.588 176.600 -0.235 0.000 1.050 100 K CA 1.350 57.518 56.287 -0.199 0.000 0.935 100 K CB -0.219 32.151 32.500 -0.217 0.000 0.715 100 K HN 0.736 nan 8.250 nan 0.000 0.439 101 K N -0.265 119.944 120.400 -0.317 0.000 2.103 101 K HA -0.160 4.294 4.320 0.223 0.000 0.207 101 K C 0.740 176.976 176.600 -0.607 0.000 1.048 101 K CA 1.385 57.398 56.287 -0.456 0.000 0.930 101 K CB 0.029 32.205 32.500 -0.540 0.000 0.716 101 K HN 0.333 nan 8.250 nan 0.000 0.444 102 H N -1.029 117.919 119.070 -0.202 0.000 2.469 102 H HA 0.247 4.870 4.556 0.112 0.000 0.286 102 H C 0.902 176.032 175.328 -0.330 0.000 1.106 102 H CA 0.372 56.201 56.048 -0.364 0.000 1.055 102 H CB 0.863 30.335 29.762 -0.483 0.000 1.618 102 H HN 0.269 nan 8.280 nan 0.000 0.559 103 A N 1.370 124.089 122.820 -0.169 0.000 2.015 103 A HA -0.143 4.310 4.320 0.223 0.000 0.219 103 A C 2.268 179.758 177.584 -0.157 0.000 1.163 103 A CA 1.198 53.149 52.037 -0.143 0.000 0.646 103 A CB 0.041 18.969 19.000 -0.119 0.000 0.806 103 A HN 0.377 nan 8.150 nan 0.000 0.448 104 E N 0.932 121.029 120.200 -0.171 0.000 2.347 104 E HA -0.143 4.340 4.350 0.223 0.000 0.196 104 E C 1.035 177.544 176.600 -0.151 0.000 1.008 104 E CA 1.184 57.498 56.400 -0.142 0.000 0.852 104 E CB -0.333 29.288 29.700 -0.131 0.000 0.783 104 E HN 0.633 nan 8.360 nan 0.000 0.505 105 K N 0.666 120.918 120.400 -0.246 0.000 2.374 105 K HA 0.112 4.566 4.320 0.223 0.000 0.196 105 K C -0.168 176.391 176.600 -0.069 0.000 1.023 105 K CA -0.015 56.128 56.287 -0.240 0.000 1.103 105 K CB 0.114 32.234 32.500 -0.634 0.000 0.848 105 K HN -0.016 nan 8.250 nan 0.000 0.528 106 N N 0.811 119.446 118.700 -0.109 0.000 2.725 106 N HA -0.167 4.706 4.740 0.223 0.000 0.251 106 N C -1.443 174.033 175.510 -0.057 0.000 1.031 106 N CA 0.818 53.769 53.050 -0.165 0.000 0.720 106 N CB -1.161 37.307 38.487 -0.032 0.000 0.930 106 N HN 0.242 nan 8.380 nan 0.000 0.543 107 W N 0.951 122.133 121.300 -0.196 0.000 2.437 107 W HA 0.404 5.150 4.660 0.144 0.000 0.312 107 W C 0.693 177.163 176.519 -0.082 0.000 1.242 107 W CA -0.484 56.825 57.345 -0.061 0.000 1.340 107 W CB -0.615 28.862 29.460 0.028 0.000 1.327 107 W HN 0.019 nan 8.180 nan 0.000 0.476 108 F N 1.625 121.781 119.950 0.343 0.000 2.377 108 F HA 0.341 5.005 4.527 0.228 0.000 0.328 108 F C 0.712 176.665 175.800 0.254 0.000 1.094 108 F CA -1.061 57.117 58.000 0.298 0.000 1.093 108 F CB 0.521 39.665 39.000 0.239 0.000 1.214 108 F HN -0.273 nan 8.300 nan 0.000 0.518 109 V N 1.937 122.123 119.914 0.453 0.000 2.599 109 V HA 0.427 4.680 4.120 0.223 0.000 0.300 109 V C 0.495 176.818 176.094 0.382 0.000 1.034 109 V CA 0.308 62.754 62.300 0.243 0.000 1.115 109 V CB 0.066 31.845 31.823 -0.074 0.000 0.934 109 V HN 0.892 nan 8.190 nan 0.000 0.485 110 G N 4.492 113.462 108.800 0.283 0.000 2.720 110 G HA2 0.655 4.749 3.960 0.223 0.000 0.295 110 G HA3 0.655 4.749 3.960 0.223 0.000 0.295 110 G C -1.682 173.317 174.900 0.166 0.000 1.437 110 G CA -0.766 44.495 45.100 0.267 0.000 0.886 110 G HN 0.571 nan 8.290 nan 0.000 0.509 111 L N 1.180 122.458 121.223 0.092 0.000 2.362 111 L HA 0.481 4.954 4.340 0.223 0.000 0.275 111 L C 0.367 177.176 176.870 -0.101 0.000 0.998 111 L CA -0.980 53.850 54.840 -0.017 0.000 0.820 111 L CB 2.370 44.417 42.059 -0.019 0.000 1.270 111 L HN 0.442 nan 8.230 nan 0.000 0.415 112 K N 1.499 121.832 120.400 -0.113 0.000 2.187 112 K HA 0.137 4.591 4.320 0.223 0.000 0.247 112 K C 0.665 177.199 176.600 -0.110 0.000 1.019 112 K CA -0.321 55.901 56.287 -0.108 0.000 0.893 112 K CB 0.828 33.274 32.500 -0.089 0.000 1.025 112 K HN 0.434 nan 8.250 nan 0.000 0.500 113 K N 0.975 121.341 120.400 -0.057 0.000 2.283 113 K HA -0.130 4.324 4.320 0.223 0.000 0.202 113 K C 1.106 177.757 176.600 0.085 0.000 1.048 113 K CA 1.334 57.630 56.287 0.015 0.000 0.948 113 K CB -0.138 32.357 32.500 -0.008 0.000 0.742 113 K HN 0.504 nan 8.250 nan 0.000 0.458 114 N N -0.420 118.273 118.700 -0.012 0.000 2.322 114 N HA 0.022 4.895 4.740 0.223 0.000 0.194 114 N C 0.918 176.343 175.510 -0.141 0.000 1.126 114 N CA 0.768 53.815 53.050 -0.006 0.000 0.845 114 N CB 0.646 39.124 38.487 -0.016 0.000 0.976 114 N HN 0.185 nan 8.380 nan 0.000 0.475 115 G N -1.251 107.254 108.800 -0.491 0.000 2.195 115 G HA2 -0.280 3.814 3.960 0.223 0.000 0.246 115 G HA3 -0.280 3.814 3.960 0.223 0.000 0.246 115 G C -0.020 174.675 174.900 -0.342 0.000 0.984 115 G CA 0.305 44.904 45.100 -0.835 0.000 0.633 115 G HN 0.450 nan 8.290 nan 0.000 0.525 116 S N -0.297 115.285 115.700 -0.196 0.000 2.601 116 S HA 0.445 5.049 4.470 0.223 0.000 0.271 116 S C 0.962 175.509 174.600 -0.089 0.000 1.305 116 S CA 0.146 58.282 58.200 -0.107 0.000 1.022 116 S CB 1.443 64.600 63.200 -0.071 0.000 0.940 116 S HN 1.149 nan 8.310 nan 0.000 0.525 117 C N 3.514 122.784 119.300 -0.050 0.000 2.538 117 C HA 0.115 4.709 4.460 0.223 0.000 0.408 117 C C 0.628 175.597 174.990 -0.036 0.000 1.421 117 C CA 0.005 59.009 59.018 -0.025 0.000 1.642 117 C CB -1.111 26.626 27.740 -0.006 0.000 2.553 117 C HN 0.819 nan 8.230 nan 0.000 0.604 118 K N 6.073 126.457 120.400 -0.027 0.000 2.264 118 K HA 0.303 4.756 4.320 0.223 0.000 0.277 118 K C 0.372 176.941 176.600 -0.051 0.000 1.067 118 K CA -0.258 56.003 56.287 -0.044 0.000 0.900 118 K CB 0.314 32.786 32.500 -0.047 0.000 1.124 118 K HN 0.789 nan 8.250 nan 0.000 0.469 119 R N 1.907 122.348 120.500 -0.098 0.000 2.734 119 R HA -0.015 4.458 4.340 0.223 0.000 0.266 119 R C 1.478 177.610 176.300 -0.279 0.000 1.044 119 R CA 0.389 56.384 56.100 -0.175 0.000 1.128 119 R CB 0.450 30.621 30.300 -0.215 0.000 1.010 119 R HN 0.940 nan 8.270 nan 0.000 0.461 120 G N 3.320 111.853 108.800 -0.446 0.000 2.574 120 G HA2 -0.247 3.847 3.960 0.223 0.000 0.220 120 G HA3 -0.247 3.847 3.960 0.223 0.000 0.220 120 G C -0.970 173.412 174.900 -0.863 0.000 1.173 120 G CA 0.604 45.326 45.100 -0.631 0.000 0.772 120 G HN 0.506 nan 8.290 nan 0.000 0.585 121 P HA -0.030 nan 4.420 nan 0.000 0.225 121 P C 1.461 178.696 177.300 -0.109 0.000 1.148 121 P CA 0.785 63.604 63.100 -0.469 0.000 0.779 121 P CB 0.125 31.632 31.700 -0.321 0.000 0.780 122 R N -0.787 119.632 120.500 -0.135 0.000 2.334 122 R HA 0.150 4.624 4.340 0.223 0.000 0.216 122 R C 0.978 177.292 176.300 0.024 0.000 0.905 122 R CA 0.316 56.405 56.100 -0.018 0.000 1.064 122 R CB -1.346 28.923 30.300 -0.051 0.000 1.046 122 R HN 0.288 nan 8.270 nan 0.000 0.508 123 T N -0.079 114.507 114.554 0.054 0.000 2.918 123 T HA 0.458 4.942 4.350 0.223 0.000 0.283 123 T C 0.096 174.955 174.700 0.265 0.000 1.001 123 T CA -0.558 61.598 62.100 0.093 0.000 1.041 123 T CB 1.432 70.461 68.868 0.269 0.000 1.028 123 T HN 0.441 nan 8.240 nan 0.000 0.511 124 H N -0.306 118.897 119.070 0.221 0.000 3.112 124 H HA 0.217 4.906 4.556 0.222 0.000 0.347 124 H C -1.663 173.721 175.328 0.093 0.000 1.188 124 H CA -1.016 55.190 56.048 0.263 0.000 1.240 124 H CB 0.335 30.203 29.762 0.176 0.000 1.920 124 H HN 0.657 nan 8.280 nan 0.000 0.535 125 Y N 1.986 122.424 120.300 0.230 0.000 2.895 125 Y HA 0.190 4.872 4.550 0.220 0.000 0.334 125 Y C 1.487 177.440 175.900 0.088 0.000 1.261 125 Y CA 2.989 61.100 58.100 0.018 0.000 1.560 125 Y CB -0.012 38.540 38.460 0.153 0.000 1.253 125 Y HN 1.111 nan 8.280 nan 0.000 0.582 126 G N 3.381 111.919 108.800 -0.436 0.000 2.278 126 G HA2 -0.215 3.878 3.960 0.223 0.000 0.210 126 G HA3 -0.215 3.878 3.960 0.223 0.000 0.210 126 G C 0.052 174.827 174.900 -0.207 0.000 1.000 126 G CA -0.056 44.891 45.100 -0.256 0.000 0.635 126 G HN 0.602 nan 8.290 nan 0.000 0.495 127 Q N 0.512 120.149 119.800 -0.271 0.000 2.327 127 Q HA 0.461 4.934 4.340 0.223 0.000 0.254 127 Q C 0.980 176.779 176.000 -0.335 0.000 0.952 127 Q CA -0.494 55.120 55.803 -0.316 0.000 0.884 127 Q CB 0.865 29.322 28.738 -0.468 0.000 1.224 127 Q HN 0.031 nan 8.270 nan 0.000 0.422 128 K N 1.208 121.431 120.400 -0.295 0.000 2.283 128 K HA -0.077 4.377 4.320 0.223 0.000 0.202 128 K C 1.657 178.036 176.600 -0.368 0.000 1.048 128 K CA 0.958 57.042 56.287 -0.339 0.000 0.948 128 K CB -0.448 31.878 32.500 -0.289 0.000 0.742 128 K HN 0.679 nan 8.250 nan 0.000 0.458 129 A N 1.719 124.353 122.820 -0.311 0.000 2.024 129 A HA -0.129 4.324 4.320 0.223 0.000 0.220 129 A C 1.995 179.404 177.584 -0.291 0.000 1.164 129 A CA 1.486 53.356 52.037 -0.278 0.000 0.643 129 A CB -0.682 18.198 19.000 -0.199 0.000 0.806 129 A HN 0.468 nan 8.150 nan 0.000 0.451 130 I N -3.684 116.710 120.570 -0.294 0.000 3.956 130 I HA 0.355 4.659 4.170 0.223 0.000 0.333 130 I C -0.260 175.779 176.117 -0.130 0.000 1.302 130 I CA -0.223 60.993 61.300 -0.139 0.000 1.122 130 I CB 0.077 37.863 38.000 -0.357 0.000 1.013 130 I HN -0.030 nan 8.210 nan 0.000 0.405 131 L N 2.085 123.082 121.223 -0.376 0.000 2.264 131 L HA 0.478 4.952 4.340 0.223 0.000 0.289 131 L C -1.177 175.562 176.870 -0.217 0.000 1.044 131 L CA -0.317 54.403 54.840 -0.200 0.000 0.807 131 L CB 0.931 42.764 42.059 -0.377 0.000 1.192 131 L HN 0.014 nan 8.230 nan 0.000 0.425 132 F N 3.875 124.041 119.950 0.359 0.000 2.493 132 F HA 0.420 5.081 4.527 0.224 0.000 0.329 132 F C -0.245 175.717 175.800 0.270 0.000 1.126 132 F CA -0.722 57.485 58.000 0.345 0.000 0.937 132 F CB 1.896 41.087 39.000 0.318 0.000 1.146 132 F HN 0.199 nan 8.300 nan 0.000 0.442 133 L N 6.765 128.123 121.223 0.224 0.000 2.265 133 L HA 0.623 5.096 4.340 0.223 0.000 0.289 133 L C -2.643 174.300 176.870 0.122 0.000 1.033 133 L CA -2.559 52.205 54.840 -0.126 0.000 0.814 133 L CB 0.784 42.516 42.059 -0.545 0.000 1.203 133 L HN 0.210 nan 8.230 nan 0.000 0.423 134 P HA 0.292 nan 4.420 nan 0.000 0.276 134 P C -1.165 176.182 177.300 0.080 0.000 1.235 134 P CA 0.047 63.233 63.100 0.145 0.000 0.772 134 P CB 0.685 32.474 31.700 0.149 0.000 0.871 135 L N 5.270 126.554 121.223 0.102 0.000 2.341 135 L HA 0.597 5.071 4.340 0.223 0.000 0.267 135 L C -2.383 174.510 176.870 0.037 0.000 1.009 135 L CA -2.944 51.930 54.840 0.057 0.000 0.819 135 L CB 2.020 44.138 42.059 0.099 0.000 1.323 135 L HN 0.103 nan 8.230 nan 0.000 0.425 136 P HA 0.105 nan 4.420 nan 0.000 0.272 136 P C -0.386 176.903 177.300 -0.018 0.000 1.223 136 P CA -0.390 62.707 63.100 -0.006 0.000 0.784 136 P CB 0.744 32.432 31.700 -0.019 0.000 0.923 137 V N 0.000 119.899 119.914 -0.025 0.000 2.409 137 V HA 0.000 4.254 4.120 0.223 0.000 0.244 137 V CA 0.000 62.271 62.300 -0.048 0.000 1.235 137 V CB 0.000 31.796 31.823 -0.044 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556