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 3e1e_1_A DATA FIRST_RESID 6 DATA SEQUENCE GYAQKVRDSF ARQPVMATLG ARIDTLLPGR VELCMPYDRA LTQQHGFLHA DATA SEQUENCE GIVSTVLDSA CGYAAFSLME EEAAVLTVEF KVNFLNPAEG ERFAFRAEVV DATA SEQUENCE KPGRTLTVAT ATAYAFRDGE ERAIATMTAT LMALIG 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.853 174.900 -0.078 0.000 0.946 6 G CA 0.000 45.069 45.100 -0.051 0.000 0.502 7 Y N 1.018 121.282 120.300 -0.060 0.000 2.293 7 Y HA 0.236 4.786 4.550 -0.000 0.000 0.291 7 Y C 2.351 178.211 175.900 -0.068 0.000 1.137 7 Y CA 1.611 59.661 58.100 -0.084 0.000 1.202 7 Y CB -0.390 38.028 38.460 -0.070 0.000 0.990 7 Y HN 0.507 nan 8.280 nan 0.000 0.537 8 A N 0.376 122.568 122.820 -1.046 0.000 1.930 8 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 8 A C 2.191 179.584 177.584 -0.317 0.000 1.175 8 A CA 1.834 53.439 52.037 -0.721 0.000 0.627 8 A CB -0.688 17.850 19.000 -0.770 0.000 0.815 8 A HN 0.497 nan 8.150 nan 0.000 0.443 9 Q N -0.032 119.622 119.800 -0.244 0.000 2.137 9 Q HA -0.063 4.277 4.340 -0.000 0.000 0.198 9 Q C 2.003 177.966 176.000 -0.061 0.000 0.960 9 Q CA 1.868 57.596 55.803 -0.125 0.000 0.847 9 Q CB -0.278 28.403 28.738 -0.094 0.000 0.915 9 Q HN 0.697 nan 8.270 nan 0.000 0.448 10 K N -0.822 119.536 120.400 -0.071 0.000 2.057 10 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 10 K C 1.719 178.379 176.600 0.099 0.000 1.049 10 K CA 1.458 57.727 56.287 -0.030 0.000 0.931 10 K CB 0.010 32.410 32.500 -0.167 0.000 0.714 10 K HN 0.122 nan 8.250 nan 0.000 0.440 11 V N 1.222 121.168 119.914 0.053 0.000 2.346 11 V HA -0.142 3.978 4.120 -0.000 0.000 0.244 11 V C 2.377 178.469 176.094 -0.004 0.000 1.037 11 V CA 1.556 63.937 62.300 0.136 0.000 1.029 11 V CB -0.421 31.433 31.823 0.051 0.000 0.663 11 V HN 0.332 nan 8.190 nan 0.000 0.454 12 R N -0.154 120.302 120.500 -0.072 0.000 2.120 12 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 12 R C 1.991 178.319 176.300 0.046 0.000 1.123 12 R CA 1.650 57.704 56.100 -0.077 0.000 0.975 12 R CB -0.365 29.866 30.300 -0.115 0.000 0.866 12 R HN 0.511 nan 8.270 nan 0.000 0.446 13 D N -0.255 120.182 120.400 0.062 0.000 2.084 13 D HA -0.137 4.503 4.640 -0.000 0.000 0.194 13 D C 1.875 178.255 176.300 0.133 0.000 0.990 13 D CA 1.370 55.423 54.000 0.089 0.000 0.826 13 D CB -0.307 40.543 40.800 0.083 0.000 0.971 13 D HN -0.014 nan 8.370 nan 0.000 0.453 14 S N -0.817 114.999 115.700 0.195 0.000 2.356 14 S HA -0.197 4.273 4.470 -0.000 0.000 0.223 14 S C 1.959 176.673 174.600 0.191 0.000 1.032 14 S CA 0.885 59.209 58.200 0.208 0.000 1.005 14 S CB -0.644 62.739 63.200 0.305 0.000 0.867 14 S HN 0.273 nan 8.310 nan 0.000 0.449 15 F N 2.427 122.377 119.950 -0.001 0.000 2.091 15 F HA -0.116 4.411 4.527 -0.000 0.000 0.299 15 F C 2.348 178.157 175.800 0.016 0.000 1.103 15 F CA 1.637 59.617 58.000 -0.032 0.000 1.228 15 F CB -0.859 37.973 39.000 -0.280 0.000 0.984 15 F HN 0.288 nan 8.300 nan 0.000 0.477 16 A N -0.124 122.830 122.820 0.224 0.000 2.125 16 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 16 A C 1.879 179.474 177.584 0.017 0.000 1.156 16 A CA 1.059 53.168 52.037 0.119 0.000 0.671 16 A CB -0.494 18.580 19.000 0.123 0.000 0.794 16 A HN 0.327 nan 8.150 nan 0.000 0.459 17 R N 0.061 120.572 120.500 0.017 0.000 2.334 17 R HA 0.147 4.487 4.340 -0.000 0.000 0.220 17 R C -0.349 175.927 176.300 -0.041 0.000 0.917 17 R CA 0.200 56.299 56.100 -0.001 0.000 1.073 17 R CB -0.149 30.166 30.300 0.026 0.000 1.056 17 R HN 0.659 nan 8.270 nan 0.000 0.506 18 Q N 0.330 120.070 119.800 -0.100 0.000 2.394 18 Q HA 0.240 4.580 4.340 -0.000 0.000 0.259 18 Q C -1.933 173.973 176.000 -0.157 0.000 1.021 18 Q CA -1.839 53.886 55.803 -0.129 0.000 0.805 18 Q CB 1.912 30.558 28.738 -0.153 0.000 1.226 18 Q HN -0.142 nan 8.270 nan 0.000 0.476 19 P HA -0.239 nan 4.420 nan 0.000 0.216 19 P C 1.376 178.614 177.300 -0.103 0.000 1.153 19 P CA 0.857 63.904 63.100 -0.089 0.000 0.858 19 P CB 0.290 31.953 31.700 -0.062 0.000 0.789 20 V N -1.197 118.650 119.914 -0.111 0.000 2.490 20 V HA -0.248 3.872 4.120 -0.000 0.000 0.250 20 V C 2.019 178.032 176.094 -0.135 0.000 1.061 20 V CA 1.757 63.992 62.300 -0.109 0.000 1.064 20 V CB -0.911 30.850 31.823 -0.102 0.000 0.670 20 V HN 0.023 nan 8.190 nan 0.000 0.461 21 M N -0.124 119.348 119.600 -0.213 0.000 2.159 21 M HA -0.115 4.365 4.480 -0.000 0.000 0.263 21 M C 2.367 178.578 176.300 -0.148 0.000 1.063 21 M CA 2.185 57.320 55.300 -0.275 0.000 1.110 21 M CB -1.532 30.621 32.600 -0.744 0.000 1.374 21 M HN 0.508 nan 8.290 nan 0.000 0.411 22 A N -0.502 122.240 122.820 -0.131 0.000 1.929 22 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 22 A C 2.276 179.843 177.584 -0.028 0.000 1.176 22 A CA 1.932 53.941 52.037 -0.047 0.000 0.628 22 A CB -0.934 18.041 19.000 -0.042 0.000 0.816 22 A HN 0.471 nan 8.150 nan 0.000 0.444 23 T N 0.612 115.137 114.554 -0.049 0.000 2.777 23 T HA -0.040 4.310 4.350 -0.000 0.000 0.266 23 T C 1.594 176.275 174.700 -0.032 0.000 1.040 23 T CA 1.400 63.476 62.100 -0.039 0.000 1.141 23 T CB -0.326 68.511 68.868 -0.051 0.000 0.868 23 T HN 0.383 nan 8.240 nan 0.000 0.444 24 L N 0.459 121.659 121.223 -0.039 0.000 2.554 24 L HA 0.246 4.586 4.340 -0.000 0.000 0.226 24 L C 1.892 178.773 176.870 0.019 0.000 1.137 24 L CA 0.330 55.153 54.840 -0.028 0.000 0.863 24 L CB -0.697 41.328 42.059 -0.056 0.000 0.985 24 L HN 0.464 nan 8.230 nan 0.000 0.451 25 G N 0.734 109.555 108.800 0.034 0.000 2.198 25 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.260 25 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.260 25 G C 0.340 175.318 174.900 0.130 0.000 1.025 25 G CA 0.165 45.311 45.100 0.077 0.000 0.769 25 G HN 0.528 nan 8.290 nan 0.000 0.507 26 A N -0.238 122.669 122.820 0.145 0.000 2.388 26 A HA 0.810 5.130 4.320 -0.000 0.000 0.257 26 A C 0.738 178.555 177.584 0.389 0.000 1.095 26 A CA 0.067 52.246 52.037 0.236 0.000 0.791 26 A CB 0.513 19.631 19.000 0.196 0.000 1.029 26 A HN 0.603 nan 8.150 nan 0.000 0.489 27 R N 1.357 122.024 120.500 0.278 0.000 2.795 27 R HA 0.531 4.871 4.340 -0.000 0.000 0.275 27 R C -1.190 175.072 176.300 -0.063 0.000 0.981 27 R CA -0.769 55.403 56.100 0.120 0.000 0.917 27 R CB 1.889 32.230 30.300 0.068 0.000 1.202 27 R HN 0.675 nan 8.270 nan 0.000 0.469 28 I N 1.454 121.799 120.570 -0.375 0.000 2.416 28 I HA 0.010 4.180 4.170 -0.000 0.000 0.288 28 I C 0.334 176.359 176.117 -0.154 0.000 1.051 28 I CA 0.385 61.479 61.300 -0.344 0.000 1.375 28 I CB 1.192 38.845 38.000 -0.578 0.000 1.407 28 I HN 0.690 nan 8.210 nan 0.000 0.516 29 D N 2.904 123.269 120.400 -0.058 0.000 2.566 29 D HA 0.072 4.712 4.640 -0.000 0.000 0.253 29 D C -0.049 176.236 176.300 -0.025 0.000 0.992 29 D CA 1.052 55.036 54.000 -0.027 0.000 0.940 29 D CB 0.645 41.455 40.800 0.017 0.000 1.095 29 D HN 0.454 nan 8.370 nan 0.000 0.480 30 T N 0.312 114.866 114.554 -0.000 0.000 2.876 30 T HA 0.647 4.997 4.350 -0.000 0.000 0.289 30 T C -0.772 173.943 174.700 0.026 0.000 1.014 30 T CA -0.620 61.488 62.100 0.014 0.000 0.986 30 T CB 1.763 70.653 68.868 0.035 0.000 1.021 30 T HN -0.075 nan 8.240 nan 0.000 0.458 31 L N 3.812 125.058 121.223 0.038 0.000 2.482 31 L HA 0.626 4.966 4.340 -0.000 0.000 0.269 31 L C -1.168 175.816 176.870 0.190 0.000 0.967 31 L CA -0.648 54.244 54.840 0.087 0.000 0.851 31 L CB 1.453 43.518 42.059 0.009 0.000 1.242 31 L HN 0.412 nan 8.230 nan 0.000 0.404 32 L N 2.964 124.318 121.223 0.218 0.000 2.403 32 L HA 0.577 4.917 4.340 -0.000 0.000 0.253 32 L C -2.531 174.366 176.870 0.045 0.000 1.045 32 L CA -2.004 52.944 54.840 0.179 0.000 0.845 32 L CB 3.153 45.256 42.059 0.073 0.000 1.447 32 L HN 0.257 nan 8.230 nan 0.000 0.411 33 P HA 0.100 nan 4.420 nan 0.000 0.260 33 P C 0.551 177.796 177.300 -0.092 0.000 1.207 33 P CA 0.929 63.847 63.100 -0.304 0.000 0.780 33 P CB 0.349 31.813 31.700 -0.394 0.000 0.789 34 G N 2.815 111.604 108.800 -0.017 0.000 2.179 34 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 34 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 34 G C 0.242 175.178 174.900 0.060 0.000 0.977 34 G CA -0.145 44.972 45.100 0.029 0.000 0.641 34 G HN 0.675 nan 8.290 nan 0.000 0.533 35 R N -0.454 120.091 120.500 0.075 0.000 2.510 35 R HA 0.604 4.944 4.340 -0.000 0.000 0.294 35 R C -1.350 175.021 176.300 0.120 0.000 1.056 35 R CA -0.512 55.643 56.100 0.091 0.000 0.918 35 R CB 1.873 32.213 30.300 0.067 0.000 1.187 35 R HN 0.180 nan 8.270 nan 0.000 0.437 36 V N 3.665 123.665 119.914 0.144 0.000 2.656 36 V HA 0.444 4.564 4.120 -0.000 0.000 0.307 36 V C -0.710 175.483 176.094 0.165 0.000 1.051 36 V CA -0.746 61.649 62.300 0.159 0.000 0.893 36 V CB 2.098 34.058 31.823 0.228 0.000 0.999 36 V HN 0.790 nan 8.190 nan 0.000 0.426 37 E N 4.559 124.843 120.200 0.139 0.000 2.224 37 E HA 0.673 5.023 4.350 -0.000 0.000 0.265 37 E C -1.420 175.281 176.600 0.168 0.000 0.878 37 E CA -0.537 55.962 56.400 0.166 0.000 0.759 37 E CB 2.442 32.215 29.700 0.123 0.000 1.164 37 E HN 0.486 nan 8.360 nan 0.000 0.414 38 L N 1.957 123.343 121.223 0.272 0.000 2.319 38 L HA 0.707 5.047 4.340 -0.000 0.000 0.267 38 L C -0.201 176.910 176.870 0.402 0.000 1.011 38 L CA -1.107 53.905 54.840 0.286 0.000 0.818 38 L CB 1.448 43.703 42.059 0.327 0.000 1.316 38 L HN 0.699 nan 8.230 nan 0.000 0.432 39 C N 1.191 120.691 119.300 0.333 0.000 2.889 39 C HA 0.916 5.376 4.460 -0.000 0.000 0.307 39 C C -0.482 174.734 174.990 0.377 0.000 1.251 39 C CA -0.931 58.304 59.018 0.361 0.000 1.593 39 C CB 1.740 29.584 27.740 0.173 0.000 2.104 39 C HN 0.981 nan 8.230 nan 0.000 0.476 40 M N 3.087 122.955 119.600 0.447 0.000 2.325 40 M HA 0.567 5.047 4.480 -0.000 0.000 0.285 40 M C -3.025 173.535 176.300 0.433 0.000 1.119 40 M CA -1.097 54.438 55.300 0.393 0.000 0.959 40 M CB 2.705 35.544 32.600 0.398 0.000 1.737 40 M HN 0.719 nan 8.290 nan 0.000 0.486 41 P HA 0.179 nan 4.420 nan 0.000 0.278 41 P C -1.389 176.167 177.300 0.427 0.000 1.258 41 P CA -0.177 63.116 63.100 0.321 0.000 0.811 41 P CB 0.688 32.510 31.700 0.202 0.000 1.063 42 Y N 0.832 121.341 120.300 0.349 0.000 2.457 42 Y HA 0.253 4.803 4.550 -0.000 0.000 0.341 42 Y C -0.042 175.990 175.900 0.220 0.000 1.240 42 Y CA 0.869 59.200 58.100 0.384 0.000 1.437 42 Y CB 0.324 38.979 38.460 0.325 0.000 1.328 42 Y HN 0.284 nan 8.280 nan 0.000 0.588 43 D N 4.808 124.797 120.400 -0.685 0.000 2.591 43 D HA 0.114 4.754 4.640 -0.000 0.000 0.222 43 D C 0.361 176.235 176.300 -0.709 0.000 1.360 43 D CA -0.526 53.181 54.000 -0.488 0.000 0.967 43 D CB 0.962 41.655 40.800 -0.179 0.000 1.456 43 D HN 0.825 nan 8.370 nan 0.000 0.588 44 R N 2.777 122.926 120.500 -0.584 0.000 2.139 44 R HA -0.155 4.185 4.340 -0.000 0.000 0.243 44 R C 1.540 177.746 176.300 -0.155 0.000 1.145 44 R CA 1.962 57.897 56.100 -0.275 0.000 0.976 44 R CB 0.027 30.330 30.300 0.004 0.000 0.866 44 R HN 0.370 nan 8.270 nan 0.000 0.449 45 A N 0.430 123.168 122.820 -0.137 0.000 2.125 45 A HA -0.052 4.268 4.320 -0.000 0.000 0.219 45 A C 1.592 179.121 177.584 -0.090 0.000 1.156 45 A CA 0.921 52.905 52.037 -0.088 0.000 0.671 45 A CB -0.089 18.869 19.000 -0.070 0.000 0.794 45 A HN 0.378 nan 8.150 nan 0.000 0.459 46 L N 0.263 121.415 121.223 -0.119 0.000 3.014 46 L HA 0.155 4.495 4.340 -0.000 0.000 0.263 46 L C 0.687 177.533 176.870 -0.039 0.000 1.207 46 L CA 0.043 54.832 54.840 -0.085 0.000 1.017 46 L CB 0.126 42.129 42.059 -0.095 0.000 1.360 46 L HN 0.366 nan 8.230 nan 0.000 0.560 47 T N -2.920 111.614 114.554 -0.032 0.000 2.936 47 T HA 0.597 4.947 4.350 -0.000 0.000 0.282 47 T C -0.019 174.716 174.700 0.058 0.000 1.003 47 T CA -0.748 61.378 62.100 0.044 0.000 1.005 47 T CB 1.937 70.847 68.868 0.069 0.000 1.097 47 T HN 0.106 nan 8.240 nan 0.000 0.532 48 Q N 0.204 120.042 119.800 0.065 0.000 2.448 48 Q HA 0.398 4.738 4.340 -0.000 0.000 0.192 48 Q C 1.704 177.642 176.000 -0.103 0.000 1.001 48 Q CA -0.809 55.005 55.803 0.018 0.000 1.018 48 Q CB -0.068 28.671 28.738 0.001 0.000 1.290 48 Q HN 0.745 nan 8.270 nan 0.000 0.517 49 Q N -0.636 119.036 119.800 -0.213 0.000 2.096 49 Q HA -0.255 4.085 4.340 -0.000 0.000 0.208 49 Q C 1.246 177.000 176.000 -0.411 0.000 0.993 49 Q CA 2.019 57.618 55.803 -0.339 0.000 0.862 49 Q CB -0.168 28.283 28.738 -0.478 0.000 0.915 49 Q HN 0.705 nan 8.270 nan 0.000 0.416 50 H N -1.783 117.089 119.070 -0.330 0.000 2.547 50 H HA 0.165 4.721 4.556 -0.000 0.000 0.266 50 H C 1.171 176.091 175.328 -0.681 0.000 0.988 50 H CA 0.911 56.592 56.048 -0.612 0.000 1.147 50 H CB 0.508 29.621 29.762 -1.081 0.000 1.365 50 H HN 0.582 nan 8.280 nan 0.000 0.589 51 G N 0.588 109.237 108.800 -0.252 0.000 2.141 51 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.242 51 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.242 51 G C -0.295 174.765 174.900 0.266 0.000 0.982 51 G CA -0.221 44.896 45.100 0.027 0.000 0.662 51 G HN 0.150 nan 8.290 nan 0.000 0.527 52 F N 0.405 120.496 119.950 0.235 0.000 2.399 52 F HA 0.682 5.209 4.527 -0.000 0.000 0.328 52 F C 1.242 177.135 175.800 0.155 0.000 1.084 52 F CA -1.984 56.153 58.000 0.228 0.000 1.053 52 F CB 0.637 39.732 39.000 0.159 0.000 1.209 52 F HN -0.049 nan 8.300 nan 0.000 0.502 53 L N 2.545 123.954 121.223 0.310 0.000 2.483 53 L HA 0.016 4.356 4.340 -0.000 0.000 0.276 53 L C 0.797 177.723 176.870 0.094 0.000 1.213 53 L CA -0.008 54.884 54.840 0.086 0.000 0.843 53 L CB 0.081 42.041 42.059 -0.166 0.000 1.107 53 L HN 0.538 nan 8.230 nan 0.000 0.487 54 H N 2.145 121.205 119.070 -0.017 0.000 2.764 54 H HA 0.033 4.589 4.556 -0.000 0.000 0.341 54 H C 0.706 175.981 175.328 -0.088 0.000 1.072 54 H CA 0.329 56.350 56.048 -0.045 0.000 1.444 54 H CB 1.609 31.340 29.762 -0.052 0.000 1.458 54 H HN 0.796 nan 8.280 nan 0.000 0.572 55 A N 4.342 126.927 122.820 -0.392 0.000 1.948 55 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 55 A C 2.438 180.031 177.584 0.016 0.000 1.177 55 A CA 1.756 53.519 52.037 -0.457 0.000 0.636 55 A CB -1.042 17.200 19.000 -1.265 0.000 0.815 55 A HN 0.856 nan 8.150 nan 0.000 0.449 56 G N -0.387 108.592 108.800 0.298 0.000 2.422 56 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.218 56 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.218 56 G C 1.337 176.332 174.900 0.158 0.000 1.140 56 G CA 1.013 46.279 45.100 0.277 0.000 0.775 56 G HN 0.386 nan 8.290 nan 0.000 0.545 57 I N 0.969 121.614 120.570 0.125 0.000 2.286 57 I HA -0.069 4.101 4.170 -0.000 0.000 0.245 57 I C 2.949 179.063 176.117 -0.005 0.000 1.104 57 I CA 0.555 61.864 61.300 0.016 0.000 1.397 57 I CB -1.100 36.894 38.000 -0.010 0.000 1.072 57 I HN 0.022 nan 8.210 nan 0.000 0.417 58 V N 0.758 120.722 119.914 0.084 0.000 2.332 58 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 58 V C 2.582 178.761 176.094 0.143 0.000 1.055 58 V CA 2.033 64.454 62.300 0.203 0.000 1.038 58 V CB -0.814 31.189 31.823 0.300 0.000 0.651 58 V HN 0.371 nan 8.190 nan 0.000 0.450 59 S N -0.637 115.149 115.700 0.142 0.000 2.402 59 S HA -0.169 4.301 4.470 -0.000 0.000 0.229 59 S C 2.055 176.559 174.600 -0.161 0.000 1.021 59 S CA 1.661 59.853 58.200 -0.012 0.000 0.974 59 S CB -0.335 62.955 63.200 0.149 0.000 0.800 59 S HN 0.691 nan 8.310 nan 0.000 0.484 60 T N 2.229 116.734 114.554 -0.082 0.000 2.708 60 T HA -0.069 4.281 4.350 -0.000 0.000 0.266 60 T C 1.946 176.513 174.700 -0.221 0.000 1.037 60 T CA 1.468 63.498 62.100 -0.116 0.000 1.146 60 T CB -0.377 68.437 68.868 -0.090 0.000 0.865 60 T HN 0.247 nan 8.240 nan 0.000 0.435 61 V N 1.053 120.750 119.914 -0.362 0.000 2.548 61 V HA -0.023 4.097 4.120 -0.000 0.000 0.249 61 V C 2.377 178.259 176.094 -0.353 0.000 1.055 61 V CA 0.853 62.833 62.300 -0.533 0.000 1.065 61 V CB -0.657 30.385 31.823 -1.302 0.000 0.681 61 V HN 0.258 nan 8.190 nan 0.000 0.462 62 L N 0.914 122.006 121.223 -0.218 0.000 2.046 62 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 62 L C 2.170 178.942 176.870 -0.162 0.000 1.077 62 L CA 2.365 57.185 54.840 -0.034 0.000 0.747 62 L CB -0.790 41.246 42.059 -0.038 0.000 0.896 62 L HN 0.466 nan 8.230 nan 0.000 0.432 63 D N -1.762 118.456 120.400 -0.304 0.000 2.117 63 D HA -0.165 4.474 4.640 -0.000 0.000 0.197 63 D C 2.101 178.278 176.300 -0.206 0.000 0.987 63 D CA 1.456 55.278 54.000 -0.296 0.000 0.829 63 D CB 0.142 40.770 40.800 -0.286 0.000 0.961 63 D HN 0.277 nan 8.370 nan 0.000 0.460 64 S N -0.215 115.353 115.700 -0.221 0.000 2.368 64 S HA -0.142 4.328 4.470 -0.000 0.000 0.225 64 S C 2.134 176.573 174.600 -0.268 0.000 1.030 64 S CA 1.055 59.051 58.200 -0.340 0.000 0.999 64 S CB -0.545 62.548 63.200 -0.179 0.000 0.844 64 S HN 0.484 nan 8.310 nan 0.000 0.459 65 A N 0.571 123.388 122.820 -0.004 0.000 1.902 65 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 65 A C 2.413 180.058 177.584 0.103 0.000 1.181 65 A CA 1.597 53.730 52.037 0.160 0.000 0.623 65 A CB -1.281 17.837 19.000 0.198 0.000 0.818 65 A HN 0.614 nan 8.150 nan 0.000 0.443 66 C N -1.118 118.189 119.300 0.012 0.000 2.440 66 C HA 0.051 4.511 4.460 -0.000 0.000 0.278 66 C C 2.994 177.993 174.990 0.015 0.000 1.295 66 C CA 0.494 59.523 59.018 0.019 0.000 1.738 66 C CB -1.567 26.162 27.740 -0.018 0.000 1.987 66 C HN 0.712 nan 8.230 nan 0.000 0.492 67 G N -0.753 107.992 108.800 -0.092 0.000 2.421 67 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 67 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 67 G C 1.239 176.143 174.900 0.006 0.000 1.171 67 G CA 0.896 45.916 45.100 -0.133 0.000 0.775 67 G HN 0.499 nan 8.290 nan 0.000 0.543 68 Y N 1.262 121.644 120.300 0.136 0.000 2.242 68 Y HA 0.160 4.710 4.550 -0.000 0.000 0.291 68 Y C 3.080 179.118 175.900 0.230 0.000 1.137 68 Y CA 0.100 58.337 58.100 0.228 0.000 1.181 68 Y CB -0.847 37.739 38.460 0.210 0.000 0.989 68 Y HN 0.262 nan 8.280 nan 0.000 0.527 69 A N 0.157 123.160 122.820 0.306 0.000 1.902 69 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 69 A C 2.490 180.188 177.584 0.190 0.000 1.181 69 A CA 1.968 54.134 52.037 0.215 0.000 0.623 69 A CB -1.145 17.947 19.000 0.152 0.000 0.818 69 A HN 0.381 nan 8.150 nan 0.000 0.443 70 A N -1.580 121.353 122.820 0.188 0.000 1.897 70 A HA 0.006 4.326 4.320 -0.000 0.000 0.215 70 A C 2.108 179.841 177.584 0.249 0.000 1.181 70 A CA 1.293 53.433 52.037 0.171 0.000 0.620 70 A CB -0.681 18.403 19.000 0.140 0.000 0.821 70 A HN 0.594 nan 8.150 nan 0.000 0.443 71 F N 1.684 121.708 119.950 0.122 0.000 2.134 71 F HA -0.228 4.299 4.527 -0.000 0.000 0.299 71 F C 2.779 178.667 175.800 0.147 0.000 1.097 71 F CA 1.537 59.622 58.000 0.142 0.000 1.264 71 F CB 0.047 39.172 39.000 0.209 0.000 1.001 71 F HN 0.379 nan 8.300 nan 0.000 0.479 72 S N 0.183 116.020 115.700 0.228 0.000 2.465 72 S HA -0.193 4.277 4.470 -0.000 0.000 0.241 72 S C 1.609 176.227 174.600 0.029 0.000 1.000 72 S CA 1.322 59.609 58.200 0.145 0.000 0.964 72 S CB -0.765 62.573 63.200 0.231 0.000 0.763 72 S HN 0.524 nan 8.310 nan 0.000 0.512 73 L N -0.493 120.744 121.223 0.023 0.000 2.515 73 L HA 0.343 4.683 4.340 -0.000 0.000 0.223 73 L C 1.301 178.158 176.870 -0.021 0.000 1.079 73 L CA -0.064 54.767 54.840 -0.015 0.000 0.857 73 L CB -0.259 41.805 42.059 0.008 0.000 1.050 73 L HN 0.277 nan 8.230 nan 0.000 0.476 74 M N 0.089 119.679 119.600 -0.017 0.000 2.131 74 M HA 0.034 4.514 4.480 -0.000 0.000 0.283 74 M C 0.348 176.613 176.300 -0.058 0.000 1.225 74 M CA 0.460 55.752 55.300 -0.013 0.000 1.153 74 M CB 0.289 32.921 32.600 0.054 0.000 1.380 74 M HN 0.013 nan 8.290 nan 0.000 0.458 75 E N 0.673 120.858 120.200 -0.024 0.000 2.374 75 E HA -0.039 4.311 4.350 -0.000 0.000 0.260 75 E C 0.565 177.137 176.600 -0.048 0.000 1.101 75 E CA -0.172 56.213 56.400 -0.025 0.000 0.907 75 E CB 0.653 30.354 29.700 0.002 0.000 1.014 75 E HN 0.622 nan 8.360 nan 0.000 0.427 76 E N 1.899 122.074 120.200 -0.042 0.000 2.171 76 E HA -0.266 4.084 4.350 -0.000 0.000 0.197 76 E C 0.605 177.202 176.600 -0.005 0.000 0.997 76 E CA 1.484 57.858 56.400 -0.043 0.000 0.810 76 E CB 0.170 29.858 29.700 -0.020 0.000 0.738 76 E HN 0.477 nan 8.360 nan 0.000 0.467 77 E N -0.259 119.952 120.200 0.019 0.000 2.474 77 E HA 0.201 4.551 4.350 -0.000 0.000 0.195 77 E C -0.020 176.628 176.600 0.080 0.000 1.039 77 E CA -0.136 56.292 56.400 0.048 0.000 0.881 77 E CB 0.854 30.576 29.700 0.037 0.000 0.970 77 E HN 0.172 nan 8.360 nan 0.000 0.486 78 A N 1.443 124.319 122.820 0.093 0.000 2.302 78 A HA 0.694 5.014 4.320 -0.000 0.000 0.285 78 A C -0.131 177.639 177.584 0.310 0.000 1.105 78 A CA -0.302 51.825 52.037 0.151 0.000 0.816 78 A CB 0.791 19.867 19.000 0.126 0.000 1.067 78 A HN 0.185 nan 8.150 nan 0.000 0.489 79 A N 0.531 123.510 122.820 0.265 0.000 2.380 79 A HA 0.680 5.000 4.320 -0.000 0.000 0.315 79 A C -0.537 177.138 177.584 0.151 0.000 1.101 79 A CA -0.507 51.676 52.037 0.244 0.000 0.771 79 A CB 1.318 20.376 19.000 0.096 0.000 1.287 79 A HN 1.851 nan 8.150 nan 0.000 0.436 80 V N 2.290 122.172 119.914 -0.054 0.000 2.547 80 V HA 0.767 4.887 4.120 -0.000 0.000 0.299 80 V C -1.166 174.875 176.094 -0.088 0.000 1.040 80 V CA -0.591 61.682 62.300 -0.045 0.000 0.913 80 V CB 1.328 33.087 31.823 -0.107 0.000 0.992 80 V HN 1.026 nan 8.190 nan 0.000 0.449 81 L N 5.279 126.483 121.223 -0.032 0.000 2.410 81 L HA 0.603 4.943 4.340 -0.000 0.000 0.270 81 L C -0.164 176.697 176.870 -0.014 0.000 0.983 81 L CA 0.127 54.947 54.840 -0.034 0.000 0.822 81 L CB 2.175 44.225 42.059 -0.016 0.000 1.285 81 L HN 0.765 nan 8.230 nan 0.000 0.409 82 T N 3.826 118.371 114.554 -0.014 0.000 2.737 82 T HA 0.309 4.659 4.350 -0.000 0.000 0.296 82 T C 1.078 175.783 174.700 0.008 0.000 0.922 82 T CA -0.150 61.964 62.100 0.024 0.000 1.079 82 T CB 0.420 69.332 68.868 0.074 0.000 0.892 82 T HN 0.494 nan 8.240 nan 0.000 0.514 83 V N 4.232 124.154 119.914 0.013 0.000 2.346 83 V HA 0.162 4.282 4.120 -0.000 0.000 0.244 83 V C 0.775 176.845 176.094 -0.039 0.000 1.037 83 V CA 1.521 63.815 62.300 -0.010 0.000 1.029 83 V CB -0.548 31.276 31.823 0.002 0.000 0.663 83 V HN 1.015 nan 8.190 nan 0.000 0.454 84 E N -0.327 119.860 120.200 -0.021 0.000 2.409 84 E HA 0.546 4.896 4.350 -0.000 0.000 0.280 84 E C -1.067 175.553 176.600 0.034 0.000 1.079 84 E CA -0.897 55.449 56.400 -0.090 0.000 0.840 84 E CB 1.212 30.867 29.700 -0.074 0.000 1.309 84 E HN 0.135 nan 8.360 nan 0.000 0.447 85 F N -1.347 118.596 119.950 -0.012 0.000 2.693 85 F HA 0.792 5.319 4.527 -0.000 0.000 0.309 85 F C -1.583 174.206 175.800 -0.017 0.000 1.129 85 F CA -1.050 56.941 58.000 -0.015 0.000 0.948 85 F CB 1.818 40.807 39.000 -0.017 0.000 1.315 85 F HN 0.587 nan 8.300 nan 0.000 0.447 86 K N 2.553 123.149 120.400 0.328 0.000 2.443 86 K HA 0.760 5.080 4.320 -0.000 0.000 0.252 86 K C -2.301 174.365 176.600 0.110 0.000 0.933 86 K CA -0.700 55.697 56.287 0.184 0.000 0.792 86 K CB 2.567 35.108 32.500 0.069 0.000 1.185 86 K HN 0.896 nan 8.250 nan 0.000 0.425 87 V N 3.907 123.837 119.914 0.026 0.000 2.735 87 V HA 0.525 4.645 4.120 -0.000 0.000 0.310 87 V C -1.401 174.432 176.094 -0.435 0.000 1.061 87 V CA -0.805 61.351 62.300 -0.241 0.000 0.913 87 V CB 2.057 33.680 31.823 -0.332 0.000 1.005 87 V HN 0.854 nan 8.190 nan 0.000 0.428 88 N N 4.693 123.092 118.700 -0.503 0.000 2.342 88 N HA 0.488 5.228 4.740 -0.000 0.000 0.293 88 N C -1.663 173.496 175.510 -0.584 0.000 1.026 88 N CA -0.181 52.618 53.050 -0.418 0.000 0.857 88 N CB 1.862 40.235 38.487 -0.190 0.000 1.256 88 N HN 0.521 nan 8.380 nan 0.000 0.484 89 F N 2.882 122.825 119.950 -0.011 0.000 2.371 89 F HA 0.274 4.801 4.527 -0.000 0.000 0.363 89 F C 1.469 177.246 175.800 -0.037 0.000 1.122 89 F CA -0.719 57.266 58.000 -0.025 0.000 1.129 89 F CB 0.968 39.960 39.000 -0.014 0.000 1.173 89 F HN 0.294 nan 8.300 nan 0.000 0.489 90 L N 2.073 123.327 121.223 0.052 0.000 2.202 90 L HA 0.140 4.479 4.340 -0.000 0.000 0.205 90 L C 0.556 177.427 176.870 0.001 0.000 1.083 90 L CA 1.061 55.901 54.840 0.001 0.000 0.790 90 L CB -0.722 41.303 42.059 -0.056 0.000 0.942 90 L HN 0.507 nan 8.230 nan 0.000 0.452 91 N N -1.067 117.633 118.700 0.000 0.000 2.610 91 N HA 0.328 5.068 4.740 -0.000 0.000 0.264 91 N C -2.678 172.783 175.510 -0.081 0.000 1.348 91 N CA -0.927 52.093 53.050 -0.051 0.000 0.819 91 N CB 2.016 40.456 38.487 -0.079 0.000 1.521 91 N HN -0.152 nan 8.380 nan 0.000 0.497 92 P HA 0.098 nan 4.420 nan 0.000 0.268 92 P C -0.700 176.400 177.300 -0.333 0.000 1.204 92 P CA -0.149 62.701 63.100 -0.418 0.000 0.768 92 P CB 0.354 31.482 31.700 -0.953 0.000 0.842 93 A N 3.518 126.261 122.820 -0.128 0.000 3.026 93 A HA 0.152 4.472 4.320 -0.000 0.000 0.272 93 A C 0.701 178.476 177.584 0.319 0.000 1.782 93 A CA -0.308 51.816 52.037 0.145 0.000 1.451 93 A CB -1.032 18.035 19.000 0.112 0.000 1.081 93 A HN 0.639 nan 8.150 nan 0.000 0.611 94 E N 1.123 121.411 120.200 0.147 0.000 2.199 94 E HA 0.749 5.099 4.350 -0.000 0.000 0.269 94 E C 0.004 176.698 176.600 0.156 0.000 0.899 94 E CA -0.494 56.067 56.400 0.269 0.000 0.772 94 E CB 1.819 31.568 29.700 0.082 0.000 1.155 94 E HN 0.616 nan 8.360 nan 0.000 0.408 95 G N 2.210 111.089 108.800 0.132 0.000 2.320 95 G HA2 0.071 4.031 3.960 -0.000 0.000 0.297 95 G HA3 0.071 4.031 3.960 -0.000 0.000 0.297 95 G C -0.623 174.184 174.900 -0.155 0.000 1.344 95 G CA -0.646 44.360 45.100 -0.157 0.000 0.851 95 G HN 0.428 nan 8.290 nan 0.000 0.567 96 E N -0.650 119.454 120.200 -0.160 0.000 2.452 96 E HA 0.273 4.623 4.350 -0.000 0.000 0.197 96 E C 0.988 177.608 176.600 0.034 0.000 1.022 96 E CA 0.322 56.707 56.400 -0.024 0.000 0.890 96 E CB 0.745 30.429 29.700 -0.027 0.000 0.918 96 E HN 0.506 nan 8.360 nan 0.000 0.496 97 R N -0.406 119.963 120.500 -0.219 0.000 2.710 97 R HA 0.538 4.878 4.340 -0.000 0.000 0.270 97 R C -1.691 174.384 176.300 -0.375 0.000 1.021 97 R CA -0.586 55.449 56.100 -0.109 0.000 0.889 97 R CB 0.961 31.184 30.300 -0.128 0.000 1.243 97 R HN -0.080 nan 8.270 nan 0.000 0.464 98 F N 0.352 120.483 119.950 0.302 0.000 2.626 98 F HA 0.794 5.321 4.527 -0.000 0.000 0.311 98 F C -0.493 175.415 175.800 0.179 0.000 1.088 98 F CA -0.683 57.478 58.000 0.268 0.000 0.949 98 F CB 2.560 41.661 39.000 0.168 0.000 1.322 98 F HN 0.642 nan 8.300 nan 0.000 0.461 99 A N 1.247 124.161 122.820 0.156 0.000 2.414 99 A HA 0.886 5.206 4.320 -0.000 0.000 0.306 99 A C -1.980 175.415 177.584 -0.315 0.000 1.054 99 A CA -0.553 51.560 52.037 0.127 0.000 0.724 99 A CB 0.908 20.117 19.000 0.348 0.000 1.267 99 A HN 0.574 nan 8.150 nan 0.000 0.418 100 F N 1.255 121.389 119.950 0.306 0.000 2.577 100 F HA 0.491 5.018 4.527 -0.000 0.000 0.344 100 F C 0.421 176.346 175.800 0.209 0.000 1.145 100 F CA -0.301 57.839 58.000 0.232 0.000 0.996 100 F CB 2.026 41.126 39.000 0.167 0.000 1.248 100 F HN 0.512 nan 8.300 nan 0.000 0.447 101 R N 2.410 123.099 120.500 0.316 0.000 2.295 101 R HA 0.842 5.182 4.340 -0.000 0.000 0.324 101 R C -0.645 175.770 176.300 0.191 0.000 0.968 101 R CA -0.722 55.526 56.100 0.246 0.000 0.837 101 R CB 1.707 32.150 30.300 0.239 0.000 1.133 101 R HN 0.649 nan 8.270 nan 0.000 0.450 102 A N 3.024 125.943 122.820 0.166 0.000 2.374 102 A HA 0.601 4.921 4.320 -0.000 0.000 0.317 102 A C -0.890 176.760 177.584 0.109 0.000 1.094 102 A CA -0.783 51.329 52.037 0.125 0.000 0.765 102 A CB 1.207 20.281 19.000 0.123 0.000 1.268 102 A HN 0.832 nan 8.150 nan 0.000 0.438 103 E N 0.624 120.874 120.200 0.084 0.000 2.366 103 E HA 0.539 4.888 4.350 -0.000 0.000 0.278 103 E C -1.529 175.106 176.600 0.058 0.000 0.923 103 E CA -0.957 55.486 56.400 0.071 0.000 0.761 103 E CB 1.608 31.344 29.700 0.060 0.000 1.231 103 E HN 0.268 nan 8.360 nan 0.000 0.443 104 V N 2.794 122.740 119.914 0.054 0.000 2.555 104 V HA -0.009 4.111 4.120 -0.000 0.000 0.286 104 V C 0.932 177.046 176.094 0.034 0.000 1.044 104 V CA -0.049 62.279 62.300 0.046 0.000 1.026 104 V CB 1.233 33.084 31.823 0.045 0.000 0.981 104 V HN 0.744 nan 8.190 nan 0.000 0.480 105 V N 3.767 123.700 119.914 0.031 0.000 2.500 105 V HA 0.124 4.244 4.120 -0.000 0.000 0.243 105 V C 0.781 176.887 176.094 0.020 0.000 1.039 105 V CA 1.054 63.369 62.300 0.024 0.000 1.053 105 V CB -0.119 31.717 31.823 0.022 0.000 0.695 105 V HN 0.851 nan 8.190 nan 0.000 0.463 106 K N 1.322 121.736 120.400 0.023 0.000 2.687 106 K HA 0.347 4.667 4.320 -0.000 0.000 0.249 106 K C -3.025 173.589 176.600 0.024 0.000 0.994 106 K CA -1.607 54.692 56.287 0.020 0.000 0.913 106 K CB 2.541 35.051 32.500 0.017 0.000 1.202 106 K HN 0.060 nan 8.250 nan 0.000 0.460 107 P HA 0.465 nan 4.420 nan 0.000 0.278 107 P C -0.537 176.777 177.300 0.022 0.000 1.258 107 P CA -0.262 62.853 63.100 0.026 0.000 0.811 107 P CB 1.690 33.402 31.700 0.019 0.000 1.063 108 G N 0.018 108.833 108.800 0.026 0.000 2.547 108 G HA2 0.240 4.200 3.960 -0.000 0.000 0.291 108 G HA3 0.240 4.200 3.960 -0.000 0.000 0.291 108 G C 0.506 175.421 174.900 0.026 0.000 1.471 108 G CA -0.720 44.394 45.100 0.022 0.000 0.798 108 G HN 0.301 nan 8.290 nan 0.000 0.504 109 R N -0.670 119.843 120.500 0.022 0.000 2.206 109 R HA -0.179 4.161 4.340 -0.000 0.000 0.240 109 R C 2.303 178.621 176.300 0.030 0.000 1.117 109 R CA 2.791 58.905 56.100 0.024 0.000 0.915 109 R CB -0.636 29.674 30.300 0.018 0.000 0.888 109 R HN 0.493 nan 8.270 nan 0.000 0.432 110 T N -0.361 114.211 114.554 0.029 0.000 3.056 110 T HA 0.180 4.530 4.350 -0.000 0.000 0.241 110 T C -0.062 174.660 174.700 0.036 0.000 1.006 110 T CA 0.075 62.195 62.100 0.033 0.000 1.115 110 T CB 0.305 69.188 68.868 0.024 0.000 0.939 110 T HN -0.164 nan 8.240 nan 0.000 0.462 111 L N 1.829 123.071 121.223 0.031 0.000 2.317 111 L HA 0.544 4.884 4.340 -0.000 0.000 0.281 111 L C -0.134 176.757 176.870 0.036 0.000 1.024 111 L CA -0.058 54.801 54.840 0.033 0.000 0.810 111 L CB 1.580 43.655 42.059 0.025 0.000 1.240 111 L HN 0.001 nan 8.230 nan 0.000 0.427 112 T N 2.456 117.036 114.554 0.043 0.000 2.861 112 T HA 0.660 5.010 4.350 -0.000 0.000 0.287 112 T C -0.779 173.948 174.700 0.044 0.000 1.003 112 T CA -0.429 61.698 62.100 0.046 0.000 0.977 112 T CB 1.876 70.781 68.868 0.061 0.000 0.996 112 T HN 0.177 nan 8.240 nan 0.000 0.448 113 V N 2.499 122.437 119.914 0.039 0.000 2.435 113 V HA 0.867 4.987 4.120 -0.000 0.000 0.290 113 V C 0.021 176.139 176.094 0.040 0.000 1.030 113 V CA -0.616 61.706 62.300 0.038 0.000 0.881 113 V CB 1.262 33.103 31.823 0.030 0.000 0.983 113 V HN 1.098 nan 8.190 nan 0.000 0.445 114 A N 3.172 126.017 122.820 0.042 0.000 2.454 114 A HA 0.894 5.214 4.320 -0.000 0.000 0.302 114 A C -0.466 177.137 177.584 0.032 0.000 1.079 114 A CA -0.589 51.473 52.037 0.042 0.000 0.731 114 A CB 2.293 21.324 19.000 0.051 0.000 1.299 114 A HN 0.687 nan 8.150 nan 0.000 0.413 115 T N -0.333 114.239 114.554 0.030 0.000 2.887 115 T HA 0.783 5.133 4.350 -0.000 0.000 0.288 115 T C -0.639 174.076 174.700 0.025 0.000 1.021 115 T CA 0.287 62.398 62.100 0.018 0.000 1.000 115 T CB 1.285 70.163 68.868 0.015 0.000 1.034 115 T HN 2.079 nan 8.240 nan 0.000 0.467 116 A N 2.396 125.220 122.820 0.007 0.000 2.594 116 A HA 0.771 5.091 4.320 -0.000 0.000 0.295 116 A C -0.657 176.921 177.584 -0.011 0.000 1.071 116 A CA -0.711 51.343 52.037 0.029 0.000 0.685 116 A CB 1.886 20.912 19.000 0.043 0.000 1.285 116 A HN 0.763 nan 8.150 nan 0.000 0.405 117 T N 0.911 115.467 114.554 0.004 0.000 2.876 117 T HA 0.725 5.075 4.350 -0.000 0.000 0.289 117 T C -0.190 174.378 174.700 -0.219 0.000 1.014 117 T CA 0.163 62.165 62.100 -0.163 0.000 0.986 117 T CB 1.710 70.433 68.868 -0.242 0.000 1.021 117 T HN 1.486 nan 8.240 nan 0.000 0.458 118 A N 2.455 125.054 122.820 -0.369 0.000 2.324 118 A HA 0.854 5.174 4.320 -0.000 0.000 0.330 118 A C -1.586 175.632 177.584 -0.610 0.000 1.165 118 A CA -0.565 51.241 52.037 -0.385 0.000 0.813 118 A CB 0.555 19.462 19.000 -0.155 0.000 1.197 118 A HN 0.795 nan 8.150 nan 0.000 0.484 119 Y N -0.143 120.001 120.300 -0.259 0.000 2.512 119 Y HA 0.647 5.197 4.550 -0.000 0.000 0.348 119 Y C 0.368 176.159 175.900 -0.181 0.000 0.990 119 Y CA -0.437 57.518 58.100 -0.241 0.000 1.033 119 Y CB 2.390 40.646 38.460 -0.340 0.000 1.259 119 Y HN 0.889 nan 8.280 nan 0.000 0.461 120 A N 2.008 124.746 122.820 -0.137 0.000 2.365 120 A HA 0.853 5.173 4.320 -0.000 0.000 0.318 120 A C -1.885 175.413 177.584 -0.476 0.000 1.091 120 A CA -0.600 51.289 52.037 -0.247 0.000 0.763 120 A CB 0.501 19.467 19.000 -0.058 0.000 1.248 120 A HN 0.544 nan 8.150 nan 0.000 0.442 121 F N 2.012 121.757 119.950 -0.342 0.000 2.382 121 F HA 0.464 4.991 4.527 -0.000 0.000 0.361 121 F C 1.123 176.798 175.800 -0.208 0.000 1.109 121 F CA -0.425 57.449 58.000 -0.210 0.000 1.031 121 F CB 1.606 40.500 39.000 -0.177 0.000 1.234 121 F HN 0.713 nan 8.300 nan 0.000 0.445 122 R N 1.112 121.592 120.500 -0.033 0.000 0.930 122 R HA 0.103 4.443 4.340 -0.000 0.000 0.070 122 R C 0.092 176.388 176.300 -0.007 0.000 0.839 122 R CA -0.113 55.964 56.100 -0.038 0.000 2.097 122 R CB -0.035 30.237 30.300 -0.046 0.000 0.677 122 R HN 0.425 nan 8.270 nan 0.000 0.749 123 D N 0.624 121.018 120.400 -0.009 0.000 3.008 123 D HA 0.122 4.762 4.640 -0.000 0.000 0.242 123 D C 0.729 177.036 176.300 0.012 0.000 1.222 123 D CA 0.674 54.673 54.000 -0.002 0.000 0.883 123 D CB 0.403 41.199 40.800 -0.007 0.000 1.110 123 D HN 0.785 nan 8.370 nan 0.000 0.455 124 G N 1.080 109.904 108.800 0.040 0.000 2.317 124 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.227 124 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.227 124 G C 0.289 175.238 174.900 0.082 0.000 1.042 124 G CA -0.520 44.621 45.100 0.067 0.000 0.623 124 G HN 0.410 nan 8.290 nan 0.000 0.509 125 E N 1.569 121.781 120.200 0.019 0.000 2.344 125 E HA 0.351 4.701 4.350 -0.000 0.000 0.270 125 E C 0.036 176.563 176.600 -0.122 0.000 1.021 125 E CA -0.044 56.337 56.400 -0.032 0.000 0.887 125 E CB 1.033 30.706 29.700 -0.046 0.000 0.997 125 E HN 0.487 nan 8.360 nan 0.000 0.429 126 E N 3.355 123.431 120.200 -0.205 0.000 2.249 126 E HA 0.228 4.578 4.350 -0.000 0.000 0.280 126 E C -0.761 175.667 176.600 -0.286 0.000 1.016 126 E CA -0.444 55.651 56.400 -0.508 0.000 0.830 126 E CB 0.745 30.130 29.700 -0.525 0.000 1.081 126 E HN 0.356 nan 8.360 nan 0.000 0.395 127 R N 1.893 122.231 120.500 -0.270 0.000 2.564 127 R HA 0.434 4.774 4.340 -0.000 0.000 0.284 127 R C -1.114 175.154 176.300 -0.054 0.000 1.031 127 R CA -0.862 55.175 56.100 -0.105 0.000 0.904 127 R CB 1.969 32.199 30.300 -0.117 0.000 1.199 127 R HN 0.500 nan 8.270 nan 0.000 0.443 128 A N 3.217 126.003 122.820 -0.058 0.000 2.409 128 A HA 0.319 4.639 4.320 -0.000 0.000 0.262 128 A C 1.040 178.490 177.584 -0.224 0.000 1.113 128 A CA -0.342 51.492 52.037 -0.338 0.000 0.790 128 A CB -0.209 18.586 19.000 -0.342 0.000 1.046 128 A HN 0.936 nan 8.150 nan 0.000 0.496 129 I N -1.110 119.321 120.570 -0.233 0.000 4.323 129 I HA 0.640 4.810 4.170 -0.000 0.000 0.328 129 I C 0.513 176.600 176.117 -0.050 0.000 1.310 129 I CA 0.383 61.629 61.300 -0.089 0.000 1.186 129 I CB 0.310 38.312 38.000 0.004 0.000 1.130 129 I HN 0.596 nan 8.210 nan 0.000 0.411 130 A N 0.413 123.147 122.820 -0.144 0.000 2.608 130 A HA 0.734 5.054 4.320 -0.000 0.000 0.292 130 A C -0.827 176.622 177.584 -0.224 0.000 1.066 130 A CA -0.282 51.657 52.037 -0.163 0.000 0.676 130 A CB 1.594 20.548 19.000 -0.078 0.000 1.277 130 A HN 0.078 nan 8.150 nan 0.000 0.413 131 T N 0.999 115.408 114.554 -0.241 0.000 2.916 131 T HA 0.677 5.027 4.350 -0.000 0.000 0.298 131 T C -0.901 173.687 174.700 -0.187 0.000 1.031 131 T CA -0.319 61.669 62.100 -0.186 0.000 0.993 131 T CB 0.862 69.642 68.868 -0.147 0.000 1.045 131 T HN 1.209 nan 8.240 nan 0.000 0.454 132 M N 3.351 122.871 119.600 -0.134 0.000 2.501 132 M HA 0.649 5.129 4.480 -0.000 0.000 0.293 132 M C -1.595 174.672 176.300 -0.055 0.000 1.192 132 M CA -0.336 54.892 55.300 -0.119 0.000 0.886 132 M CB 2.392 34.878 32.600 -0.189 0.000 1.710 132 M HN 0.590 nan 8.290 nan 0.000 0.457 133 T N 2.906 117.453 114.554 -0.011 0.000 2.848 133 T HA 0.850 5.200 4.350 -0.000 0.000 0.285 133 T C -1.163 173.579 174.700 0.070 0.000 0.995 133 T CA -0.575 61.536 62.100 0.019 0.000 0.970 133 T CB 1.566 70.445 68.868 0.019 0.000 0.976 133 T HN 0.758 nan 8.240 nan 0.000 0.441 134 A N 2.313 125.175 122.820 0.071 0.000 2.469 134 A HA 0.873 5.193 4.320 -0.000 0.000 0.299 134 A C -0.373 177.262 177.584 0.085 0.000 1.098 134 A CA -0.828 51.283 52.037 0.123 0.000 0.737 134 A CB 1.529 20.609 19.000 0.134 0.000 1.312 134 A HN 0.643 nan 8.150 nan 0.000 0.414 135 T N 1.734 116.340 114.554 0.086 0.000 2.779 135 T HA 0.609 4.959 4.350 -0.000 0.000 0.280 135 T C -0.607 174.126 174.700 0.055 0.000 0.987 135 T CA -0.033 62.101 62.100 0.056 0.000 0.966 135 T CB 0.351 69.242 68.868 0.038 0.000 0.933 135 T HN 0.446 nan 8.240 nan 0.000 0.442 136 L N 3.013 124.266 121.223 0.049 0.000 2.354 136 L HA 0.720 5.060 4.340 -0.000 0.000 0.269 136 L C -0.322 176.574 176.870 0.044 0.000 1.005 136 L CA -0.903 53.964 54.840 0.045 0.000 0.819 136 L CB 2.161 44.252 42.059 0.053 0.000 1.311 136 L HN 0.497 nan 8.230 nan 0.000 0.423 137 M N 1.761 121.384 119.600 0.038 0.000 2.528 137 M HA 0.776 5.256 4.480 -0.000 0.000 0.321 137 M C -0.996 175.338 176.300 0.056 0.000 1.153 137 M CA -0.536 54.788 55.300 0.041 0.000 0.951 137 M CB 2.128 34.743 32.600 0.026 0.000 1.705 137 M HN 0.705 nan 8.290 nan 0.000 0.451 138 A N 5.213 128.072 122.820 0.065 0.000 2.276 138 A HA 0.617 4.937 4.320 -0.000 0.000 0.300 138 A C -1.158 176.467 177.584 0.069 0.000 1.235 138 A CA -0.621 51.469 52.037 0.087 0.000 0.867 138 A CB 0.003 19.055 19.000 0.087 0.000 1.137 138 A HN 0.886 nan 8.150 nan 0.000 0.527 139 L N 4.248 125.518 121.223 0.078 0.000 2.264 139 L HA 0.371 4.711 4.340 -0.000 0.000 0.287 139 L C -0.514 176.398 176.870 0.070 0.000 1.039 139 L CA -0.073 54.803 54.840 0.059 0.000 0.829 139 L CB 0.814 42.902 42.059 0.047 0.000 1.211 139 L HN 0.579 nan 8.230 nan 0.000 0.427 140 I N 3.833 124.436 120.570 0.055 0.000 2.291 140 I HA 0.600 4.770 4.170 -0.000 0.000 0.292 140 I C 0.844 176.987 176.117 0.043 0.000 1.064 140 I CA -0.002 61.329 61.300 0.052 0.000 1.269 140 I CB 0.702 38.726 38.000 0.041 0.000 1.418 140 I HN 0.811 nan 8.210 nan 0.000 0.485 141 G N 0.000 108.829 108.800 0.048 0.000 5.446 141 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 141 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 141 G CA 0.000 45.124 45.100 0.040 0.000 0.502 141 G HN 0.000 nan 8.290 nan 0.000 0.925