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 3k1x_1_D DATA FIRST_RESID 1 DATA SEQUENCE KKPKLLYCSN GGHFLRILPD GTVDGTRDRS DQHIQLQLSA ESVGEVYIKS DATA SEQUENCE TETGQYLAMD TDGLLYGSQT PNEECLFLER LEENHYNTYI SKKHAEKNWF DATA SEQUENCE VGLKKNGSCK RGPRTHYGQK AILFLPLPVS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.621 176.600 0.035 0.000 0.988 1 K CA 0.000 56.313 56.287 0.043 0.000 0.838 1 K CB 0.000 32.534 32.500 0.057 0.000 1.064 2 K N 1.466 121.881 120.400 0.025 0.000 2.570 2 K HA -0.028 4.292 4.320 0.000 0.000 0.274 2 K C -2.075 174.533 176.600 0.015 0.000 0.967 2 K CA -0.601 55.696 56.287 0.016 0.000 0.963 2 K CB -0.646 31.861 32.500 0.011 0.000 0.883 2 K HN 0.164 nan 8.250 nan 0.000 0.519 3 P HA 0.026 nan 4.420 nan 0.000 0.269 3 P C -0.971 176.331 177.300 0.004 0.000 1.209 3 P CA 0.234 63.332 63.100 -0.002 0.000 0.776 3 P CB 0.549 32.239 31.700 -0.017 0.000 0.876 4 K N 1.431 121.835 120.400 0.007 0.000 2.395 4 K HA 0.586 4.906 4.320 0.000 0.000 0.247 4 K C -0.205 176.410 176.600 0.026 0.000 0.973 4 K CA -0.994 55.307 56.287 0.023 0.000 0.828 4 K CB 1.657 34.180 32.500 0.040 0.000 1.272 4 K HN 0.344 nan 8.250 nan 0.000 0.439 5 L N 1.691 122.953 121.223 0.064 0.000 2.387 5 L HA 0.517 4.858 4.340 0.000 0.000 0.266 5 L C -0.463 176.530 176.870 0.206 0.000 1.059 5 L CA -1.045 53.877 54.840 0.137 0.000 0.801 5 L CB 0.629 42.789 42.059 0.169 0.000 1.223 5 L HN 0.336 nan 8.230 nan 0.000 0.456 6 L N 1.892 123.278 121.223 0.272 0.000 2.377 6 L HA 0.363 4.703 4.340 0.000 0.000 0.270 6 L C -1.294 175.836 176.870 0.432 0.000 0.991 6 L CA -0.476 54.526 54.840 0.269 0.000 0.851 6 L CB 1.459 43.520 42.059 0.002 0.000 1.218 6 L HN 0.430 nan 8.230 nan 0.000 0.420 7 Y N 3.742 124.172 120.300 0.215 0.000 2.331 7 Y HA 0.378 4.928 4.550 0.000 0.000 0.338 7 Y C -0.287 175.624 175.900 0.017 0.000 0.992 7 Y CA -0.634 57.448 58.100 -0.030 0.000 1.121 7 Y CB 1.437 39.765 38.460 -0.220 0.000 1.184 7 Y HN 0.586 nan 8.280 nan 0.000 0.469 8 C N 6.797 125.724 119.300 -0.622 0.000 2.246 8 C HA 0.284 4.744 4.460 0.000 0.000 0.329 8 C C 1.421 175.938 174.990 -0.789 0.000 1.221 8 C CA 0.223 58.815 59.018 -0.710 0.000 1.697 8 C CB -1.297 26.048 27.740 -0.658 0.000 2.312 8 C HN 1.037 nan 8.230 nan 0.000 0.509 9 S N 4.229 119.688 115.700 -0.401 0.000 2.507 9 S HA -0.146 4.324 4.470 0.000 0.000 0.235 9 S C 1.576 176.015 174.600 -0.269 0.000 0.988 9 S CA 1.244 59.291 58.200 -0.256 0.000 0.944 9 S CB -0.419 62.723 63.200 -0.096 0.000 0.762 9 S HN 0.878 nan 8.310 nan 0.000 0.526 10 N N 3.003 121.520 118.700 -0.306 0.000 2.004 10 N HA -0.041 4.699 4.740 0.000 0.000 0.196 10 N C 1.604 177.024 175.510 -0.151 0.000 1.064 10 N CA 2.152 55.070 53.050 -0.221 0.000 0.855 10 N CB -1.078 37.274 38.487 -0.226 0.000 1.056 10 N HN 0.475 nan 8.380 nan 0.000 0.423 11 G N -2.716 106.027 108.800 -0.095 0.000 3.233 11 G HA2 0.357 4.317 3.960 0.000 0.000 0.234 11 G HA3 0.357 4.317 3.960 0.000 0.000 0.234 11 G C 0.533 175.301 174.900 -0.220 0.000 1.137 11 G CA 0.256 45.344 45.100 -0.021 0.000 0.763 11 G HN 0.737 nan 8.290 nan 0.000 0.549 12 G N 0.053 108.622 108.800 -0.385 0.000 2.212 12 G HA2 -0.221 3.739 3.960 0.000 0.000 0.255 12 G HA3 -0.221 3.739 3.960 0.000 0.000 0.255 12 G C -0.181 174.294 174.900 -0.709 0.000 1.062 12 G CA 0.065 44.819 45.100 -0.576 0.000 0.815 12 G HN 0.716 nan 8.290 nan 0.000 0.497 13 H N -1.302 117.434 119.070 -0.556 0.000 2.529 13 H HA 0.652 5.209 4.556 0.000 0.000 0.348 13 H C 0.069 175.152 175.328 -0.409 0.000 1.152 13 H CA -0.713 55.144 56.048 -0.319 0.000 1.202 13 H CB 0.808 30.499 29.762 -0.119 0.000 1.562 13 H HN 0.146 nan 8.280 nan 0.000 0.515 14 F N 1.813 121.900 119.950 0.228 0.000 2.438 14 F HA 0.111 4.639 4.527 0.000 0.000 0.356 14 F C 0.293 176.198 175.800 0.175 0.000 1.099 14 F CA -0.809 57.320 58.000 0.216 0.000 1.185 14 F CB 0.328 39.436 39.000 0.181 0.000 1.115 14 F HN 0.278 nan 8.300 nan 0.000 0.526 15 L N 4.829 126.227 121.223 0.293 0.000 2.490 15 L HA 0.215 4.555 4.340 0.000 0.000 0.274 15 L C 0.011 176.945 176.870 0.107 0.000 1.201 15 L CA 0.366 55.291 54.840 0.141 0.000 0.869 15 L CB 0.115 42.130 42.059 -0.073 0.000 1.123 15 L HN 0.760 nan 8.230 nan 0.000 0.484 16 R N 5.006 125.550 120.500 0.073 0.000 2.673 16 R HA 0.627 4.967 4.340 0.000 0.000 0.281 16 R C -1.595 174.718 176.300 0.021 0.000 0.991 16 R CA -0.684 55.459 56.100 0.073 0.000 0.896 16 R CB 1.142 31.509 30.300 0.112 0.000 1.201 16 R HN 0.723 nan 8.270 nan 0.000 0.457 17 I N 5.869 126.447 120.570 0.012 0.000 2.405 17 I HA 0.247 4.417 4.170 0.000 0.000 0.280 17 I C -0.048 176.016 176.117 -0.089 0.000 1.027 17 I CA -0.649 60.635 61.300 -0.028 0.000 1.161 17 I CB 1.431 39.410 38.000 -0.035 0.000 1.300 17 I HN 0.439 nan 8.210 nan 0.000 0.463 18 L N 7.624 128.768 121.223 -0.132 0.000 2.467 18 L HA 0.150 4.490 4.340 0.000 0.000 0.270 18 L C -1.165 175.531 176.870 -0.290 0.000 1.205 18 L CA -1.206 53.457 54.840 -0.295 0.000 0.828 18 L CB 0.480 42.443 42.059 -0.161 0.000 1.101 18 L HN 0.318 nan 8.230 nan 0.000 0.479 19 P HA -0.198 nan 4.420 nan 0.000 0.216 19 P C 0.633 177.882 177.300 -0.084 0.000 1.150 19 P CA 1.246 64.233 63.100 -0.189 0.000 0.843 19 P CB -0.000 31.613 31.700 -0.144 0.000 0.787 20 D N -1.920 118.436 120.400 -0.073 0.000 2.378 20 D HA 0.037 4.677 4.640 0.000 0.000 0.227 20 D C 1.395 177.694 176.300 -0.002 0.000 1.012 20 D CA 0.829 54.813 54.000 -0.028 0.000 0.905 20 D CB -1.119 39.667 40.800 -0.024 0.000 0.895 20 D HN 0.250 nan 8.370 nan 0.000 0.532 21 G N -0.780 108.018 108.800 -0.003 0.000 2.176 21 G HA2 -0.281 3.679 3.960 0.000 0.000 0.253 21 G HA3 -0.281 3.679 3.960 0.000 0.000 0.253 21 G C 0.461 175.399 174.900 0.062 0.000 0.979 21 G CA 0.292 45.422 45.100 0.050 0.000 0.641 21 G HN 0.478 nan 8.290 nan 0.000 0.530 22 T N 0.575 115.142 114.554 0.021 0.000 2.940 22 T HA 0.418 4.768 4.350 0.000 0.000 0.309 22 T C 0.405 175.108 174.700 0.006 0.000 1.056 22 T CA 0.591 62.701 62.100 0.017 0.000 1.137 22 T CB 1.812 70.677 68.868 -0.005 0.000 0.976 22 T HN 0.563 nan 8.240 nan 0.000 0.547 23 V N 5.079 125.001 119.914 0.014 0.000 2.540 23 V HA 0.596 4.716 4.120 0.000 0.000 0.302 23 V C -0.387 175.704 176.094 -0.006 0.000 1.035 23 V CA -0.752 61.547 62.300 -0.002 0.000 0.873 23 V CB 1.892 33.711 31.823 -0.006 0.000 0.992 23 V HN 1.097 nan 8.190 nan 0.000 0.428 24 D N 2.987 123.383 120.400 -0.007 0.000 2.946 24 D HA 0.628 5.269 4.640 0.000 0.000 0.337 24 D C -0.236 176.060 176.300 -0.007 0.000 1.332 24 D CA -0.244 53.741 54.000 -0.024 0.000 0.935 24 D CB 1.536 42.318 40.800 -0.030 0.000 1.440 24 D HN 0.723 nan 8.370 nan 0.000 0.540 25 G N -1.762 107.003 108.800 -0.059 0.000 2.605 25 G HA2 0.557 4.518 3.960 0.000 0.000 0.296 25 G HA3 0.557 4.518 3.960 0.000 0.000 0.296 25 G C -1.402 173.582 174.900 0.140 0.000 1.304 25 G CA -0.582 44.540 45.100 0.037 0.000 0.941 25 G HN 0.511 nan 8.290 nan 0.000 0.475 26 T N -0.903 113.844 114.554 0.321 0.000 2.893 26 T HA 0.387 4.737 4.350 0.000 0.000 0.293 26 T C 1.016 175.971 174.700 0.426 0.000 1.027 26 T CA -0.657 61.667 62.100 0.374 0.000 0.988 26 T CB 1.393 70.407 68.868 0.244 0.000 1.043 26 T HN 0.434 nan 8.240 nan 0.000 0.461 27 R N 1.554 122.222 120.500 0.281 0.000 2.236 27 R HA 0.050 4.390 4.340 0.000 0.000 0.208 27 R C 0.009 176.501 176.300 0.321 0.000 1.036 27 R CA 0.168 56.396 56.100 0.214 0.000 1.001 27 R CB -0.015 30.293 30.300 0.014 0.000 0.896 27 R HN 0.505 nan 8.270 nan 0.000 0.464 28 D N 1.541 122.076 120.400 0.225 0.000 2.383 28 D HA -0.028 4.612 4.640 0.000 0.000 0.245 28 D C 1.061 177.381 176.300 0.035 0.000 1.263 28 D CA -0.078 53.994 54.000 0.120 0.000 0.936 28 D CB 0.728 41.578 40.800 0.083 0.000 1.053 28 D HN -0.086 nan 8.370 nan 0.000 0.507 29 R N 1.971 122.431 120.500 -0.067 0.000 2.293 29 R HA -0.051 4.289 4.340 0.000 0.000 0.219 29 R C 1.187 177.351 176.300 -0.227 0.000 1.091 29 R CA 1.204 57.077 56.100 -0.377 0.000 1.004 29 R CB -0.163 29.892 30.300 -0.409 0.000 0.865 29 R HN 0.189 nan 8.270 nan 0.000 0.469 30 S N 0.236 115.870 115.700 -0.110 0.000 2.470 30 S HA -0.029 4.441 4.470 0.000 0.000 0.225 30 S C 0.023 174.572 174.600 -0.085 0.000 1.006 30 S CA 0.115 58.263 58.200 -0.087 0.000 0.934 30 S CB -0.291 62.880 63.200 -0.048 0.000 0.778 30 S HN 0.461 nan 8.310 nan 0.000 0.517 31 D N 1.990 122.353 120.400 -0.062 0.000 2.581 31 D HA -0.068 4.572 4.640 0.000 0.000 0.238 31 D C 0.797 177.023 176.300 -0.124 0.000 1.145 31 D CA 0.281 54.251 54.000 -0.051 0.000 0.866 31 D CB 0.614 41.433 40.800 0.032 0.000 1.151 31 D HN 0.244 nan 8.370 nan 0.000 0.500 32 Q N 2.748 122.406 119.800 -0.236 0.000 2.364 32 Q HA -0.150 4.190 4.340 0.000 0.000 0.207 32 Q C 0.810 176.608 176.000 -0.337 0.000 0.970 32 Q CA 1.105 56.708 55.803 -0.333 0.000 0.888 32 Q CB -0.198 28.267 28.738 -0.455 0.000 0.951 32 Q HN 0.670 nan 8.270 nan 0.000 0.469 33 H N -0.099 118.958 119.070 -0.021 0.000 2.517 33 H HA 0.173 4.729 4.556 0.000 0.000 0.282 33 H C 1.722 177.041 175.328 -0.014 0.000 1.023 33 H CA -0.075 55.962 56.048 -0.018 0.000 1.169 33 H CB 0.093 29.852 29.762 -0.006 0.000 1.454 33 H HN 0.265 nan 8.280 nan 0.000 0.556 34 I N -2.328 118.272 120.570 0.050 0.000 3.941 34 I HA 0.154 4.324 4.170 0.000 0.000 0.321 34 I C -0.112 176.006 176.117 0.001 0.000 1.284 34 I CA -0.175 61.152 61.300 0.046 0.000 1.226 34 I CB 0.322 38.355 38.000 0.055 0.000 1.045 34 I HN -0.113 nan 8.210 nan 0.000 0.420 35 Q N 3.000 122.780 119.800 -0.033 0.000 2.307 35 Q HA 0.569 4.909 4.340 0.000 0.000 0.261 35 Q C -1.065 174.913 176.000 -0.038 0.000 1.051 35 Q CA 0.692 56.469 55.803 -0.043 0.000 0.911 35 Q CB 1.056 29.757 28.738 -0.061 0.000 1.227 35 Q HN 0.470 nan 8.270 nan 0.000 0.418 36 L N 2.022 123.224 121.223 -0.036 0.000 2.408 36 L HA 0.507 4.847 4.340 0.000 0.000 0.268 36 L C -0.569 176.280 176.870 -0.035 0.000 0.986 36 L CA -1.259 53.551 54.840 -0.050 0.000 0.820 36 L CB 1.979 43.995 42.059 -0.072 0.000 1.303 36 L HN 0.364 nan 8.230 nan 0.000 0.411 37 Q N 2.531 122.310 119.800 -0.035 0.000 2.314 37 Q HA 0.574 4.914 4.340 0.000 0.000 0.259 37 Q C -1.517 174.503 176.000 0.033 0.000 0.951 37 Q CA -0.303 55.499 55.803 -0.002 0.000 0.909 37 Q CB 1.575 30.305 28.738 -0.013 0.000 1.236 37 Q HN 0.477 nan 8.270 nan 0.000 0.444 38 L N 2.927 124.183 121.223 0.054 0.000 2.307 38 L HA 0.635 4.975 4.340 0.000 0.000 0.282 38 L C -0.467 176.485 176.870 0.137 0.000 1.051 38 L CA 0.202 55.101 54.840 0.099 0.000 0.804 38 L CB 1.761 43.870 42.059 0.084 0.000 1.197 38 L HN 0.845 nan 8.230 nan 0.000 0.431 39 S N 1.426 117.249 115.700 0.205 0.000 2.541 39 S HA 0.905 5.375 4.470 0.000 0.000 0.280 39 S C -0.707 174.025 174.600 0.221 0.000 1.112 39 S CA -0.867 57.456 58.200 0.205 0.000 0.925 39 S CB 1.851 65.187 63.200 0.225 0.000 1.067 39 S HN 0.719 nan 8.310 nan 0.000 0.479 40 A N 1.665 124.581 122.820 0.160 0.000 2.249 40 A HA 0.624 4.944 4.320 0.000 0.000 0.314 40 A C 0.684 178.342 177.584 0.123 0.000 1.290 40 A CA -0.600 51.508 52.037 0.119 0.000 0.893 40 A CB 0.427 19.480 19.000 0.088 0.000 1.165 40 A HN 1.008 nan 8.150 nan 0.000 0.530 41 E N 2.704 122.963 120.200 0.099 0.000 2.831 41 E HA -0.031 4.320 4.350 0.000 0.000 0.380 41 E C 0.825 177.452 176.600 0.046 0.000 0.805 41 E CA 1.461 57.912 56.400 0.085 0.000 2.277 41 E CB -0.043 29.657 29.700 -0.001 0.000 1.035 41 E HN 0.632 nan 8.360 nan 0.000 0.559 42 S N -0.804 114.904 115.700 0.015 0.000 2.641 42 S HA 0.068 4.538 4.470 0.000 0.000 0.261 42 S C 1.583 176.193 174.600 0.015 0.000 1.257 42 S CA -0.311 57.896 58.200 0.012 0.000 0.983 42 S CB 1.168 64.366 63.200 -0.003 0.000 0.990 42 S HN 0.340 nan 8.310 nan 0.000 0.572 43 V N 1.219 121.143 119.914 0.016 0.000 2.215 43 V HA -0.187 3.934 4.120 0.000 0.000 0.249 43 V C 2.137 178.246 176.094 0.025 0.000 1.054 43 V CA 2.335 64.649 62.300 0.022 0.000 1.012 43 V CB -1.339 30.495 31.823 0.018 0.000 0.639 43 V HN 1.037 nan 8.190 nan 0.000 0.448 44 G N 0.165 108.975 108.800 0.016 0.000 3.440 44 G HA2 0.193 4.153 3.960 0.000 0.000 0.263 44 G HA3 0.193 4.153 3.960 0.000 0.000 0.263 44 G C 0.181 175.096 174.900 0.025 0.000 1.236 44 G CA -0.171 44.942 45.100 0.021 0.000 0.927 44 G HN 0.562 nan 8.290 nan 0.000 0.530 45 E N 0.273 120.482 120.200 0.015 0.000 2.176 45 E HA 0.444 4.794 4.350 0.000 0.000 0.267 45 E C -0.727 175.864 176.600 -0.016 0.000 0.893 45 E CA -0.716 55.674 56.400 -0.018 0.000 0.761 45 E CB 2.706 32.363 29.700 -0.071 0.000 1.133 45 E HN 0.117 nan 8.360 nan 0.000 0.409 46 V N 0.227 120.144 119.914 0.005 0.000 2.914 46 V HA 0.555 4.675 4.120 0.000 0.000 0.314 46 V C -1.165 174.865 176.094 -0.106 0.000 1.084 46 V CA -0.877 61.445 62.300 0.036 0.000 0.963 46 V CB 1.021 32.959 31.823 0.191 0.000 1.025 46 V HN 0.501 nan 8.190 nan 0.000 0.432 47 Y N 2.347 122.752 120.300 0.175 0.000 2.352 47 Y HA 0.740 5.290 4.550 0.000 0.000 0.326 47 Y C 0.226 176.254 175.900 0.215 0.000 1.166 47 Y CA -0.725 57.510 58.100 0.226 0.000 1.182 47 Y CB 1.659 40.259 38.460 0.233 0.000 1.216 47 Y HN 0.560 nan 8.280 nan 0.000 0.474 48 I N 3.497 124.299 120.570 0.387 0.000 2.411 48 I HA 0.321 4.491 4.170 0.000 0.000 0.284 48 I C -0.579 175.593 176.117 0.091 0.000 1.012 48 I CA -0.615 60.763 61.300 0.129 0.000 1.119 48 I CB 1.227 39.152 38.000 -0.125 0.000 1.261 48 I HN 0.410 nan 8.210 nan 0.000 0.448 49 K N 4.538 124.917 120.400 -0.035 0.000 2.376 49 K HA 0.421 4.741 4.320 0.000 0.000 0.257 49 K C -0.510 175.970 176.600 -0.199 0.000 0.939 49 K CA -0.447 55.672 56.287 -0.279 0.000 0.809 49 K CB 1.952 34.163 32.500 -0.482 0.000 1.121 49 K HN 0.522 nan 8.250 nan 0.000 0.425 50 S N 1.795 117.378 115.700 -0.195 0.000 2.516 50 S HA -0.006 4.464 4.470 0.000 0.000 0.282 50 S C 1.265 175.798 174.600 -0.112 0.000 1.286 50 S CA -0.079 58.056 58.200 -0.108 0.000 1.066 50 S CB 0.527 63.692 63.200 -0.058 0.000 0.884 50 S HN 0.716 nan 8.310 nan 0.000 0.491 51 T N 1.662 116.172 114.554 -0.073 0.000 3.067 51 T HA 0.085 4.435 4.350 0.000 0.000 0.257 51 T C 1.367 176.039 174.700 -0.046 0.000 1.105 51 T CA 0.541 62.600 62.100 -0.067 0.000 1.104 51 T CB -0.108 68.727 68.868 -0.055 0.000 0.925 51 T HN 0.589 nan 8.240 nan 0.000 0.498 52 E N 2.458 122.644 120.200 -0.023 0.000 2.072 52 E HA -0.062 4.288 4.350 0.000 0.000 0.190 52 E C 2.081 178.699 176.600 0.030 0.000 0.982 52 E CA 1.744 58.141 56.400 -0.005 0.000 0.803 52 E CB -0.316 29.372 29.700 -0.020 0.000 0.755 52 E HN 0.728 nan 8.360 nan 0.000 0.453 53 T N -4.794 109.781 114.554 0.035 0.000 3.003 53 T HA 0.347 4.698 4.350 0.000 0.000 0.261 53 T C 1.438 176.121 174.700 -0.028 0.000 1.003 53 T CA 0.339 62.452 62.100 0.022 0.000 0.917 53 T CB 0.501 69.389 68.868 0.035 0.000 1.084 53 T HN 0.265 nan 8.240 nan 0.000 0.522 54 G N 1.788 110.540 108.800 -0.081 0.000 2.166 54 G HA2 -0.287 3.673 3.960 0.000 0.000 0.260 54 G HA3 -0.287 3.673 3.960 0.000 0.000 0.260 54 G C -0.099 174.655 174.900 -0.243 0.000 0.986 54 G CA 0.393 45.398 45.100 -0.158 0.000 0.683 54 G HN 0.707 nan 8.290 nan 0.000 0.527 55 Q N -1.108 118.590 119.800 -0.170 0.000 2.368 55 Q HA 0.559 4.899 4.340 0.000 0.000 0.237 55 Q C -0.534 175.293 176.000 -0.289 0.000 0.987 55 Q CA -0.231 55.493 55.803 -0.130 0.000 0.896 55 Q CB 0.729 29.453 28.738 -0.024 0.000 1.241 55 Q HN 0.423 nan 8.270 nan 0.000 0.485 56 Y N 0.677 120.984 120.300 0.011 0.000 2.331 56 Y HA 0.237 4.787 4.550 0.000 0.000 0.338 56 Y C -0.092 175.806 175.900 -0.003 0.000 0.992 56 Y CA -0.954 57.165 58.100 0.030 0.000 1.121 56 Y CB 0.976 39.470 38.460 0.057 0.000 1.184 56 Y HN 0.510 nan 8.280 nan 0.000 0.469 57 L N 3.551 124.854 121.223 0.132 0.000 2.543 57 L HA 0.390 4.730 4.340 0.000 0.000 0.285 57 L C -0.159 176.836 176.870 0.208 0.000 1.236 57 L CA 0.622 55.510 54.840 0.079 0.000 0.871 57 L CB -0.170 41.862 42.059 -0.044 0.000 1.121 57 L HN 0.751 nan 8.230 nan 0.000 0.501 58 A N 6.332 129.131 122.820 -0.035 0.000 2.612 58 A HA 0.707 5.027 4.320 0.000 0.000 0.293 58 A C -1.223 176.289 177.584 -0.120 0.000 1.075 58 A CA -0.603 51.304 52.037 -0.216 0.000 0.680 58 A CB 1.296 19.870 19.000 -0.711 0.000 1.279 58 A HN 0.809 nan 8.150 nan 0.000 0.411 59 M N 2.035 121.714 119.600 0.133 0.000 2.395 59 M HA 0.514 4.994 4.480 0.000 0.000 0.307 59 M C -1.215 175.360 176.300 0.459 0.000 1.091 59 M CA -0.565 54.925 55.300 0.316 0.000 0.919 59 M CB 1.682 34.519 32.600 0.395 0.000 1.662 59 M HN 0.968 nan 8.290 nan 0.000 0.440 60 D N 1.940 122.611 120.400 0.450 0.000 2.478 60 D HA 0.199 4.840 4.640 0.000 0.000 0.269 60 D C 0.937 177.392 176.300 0.258 0.000 1.232 60 D CA 0.176 54.387 54.000 0.352 0.000 1.059 60 D CB 0.326 41.207 40.800 0.136 0.000 1.104 60 D HN 0.734 nan 8.370 nan 0.000 0.566 61 T N -3.615 111.079 114.554 0.234 0.000 3.051 61 T HA -0.096 4.254 4.350 0.000 0.000 0.269 61 T C 0.466 175.280 174.700 0.189 0.000 1.127 61 T CA 0.794 63.037 62.100 0.237 0.000 1.107 61 T CB -0.326 68.676 68.868 0.223 0.000 0.898 61 T HN 0.393 nan 8.240 nan 0.000 0.517 62 D N 0.902 121.335 120.400 0.055 0.000 2.368 62 D HA 0.288 4.928 4.640 0.000 0.000 0.218 62 D C 1.536 177.559 176.300 -0.461 0.000 1.112 62 D CA 0.578 54.543 54.000 -0.059 0.000 0.834 62 D CB 0.269 41.039 40.800 -0.051 0.000 0.953 62 D HN 0.612 nan 8.370 nan 0.000 0.505 63 G N 1.061 109.517 108.800 -0.573 0.000 2.176 63 G HA2 -0.238 3.722 3.960 0.000 0.000 0.232 63 G HA3 -0.238 3.722 3.960 0.000 0.000 0.232 63 G C 0.195 174.873 174.900 -0.371 0.000 0.986 63 G CA -0.408 44.102 45.100 -0.983 0.000 0.643 63 G HN 0.303 nan 8.290 nan 0.000 0.522 64 L N 1.266 122.400 121.223 -0.148 0.000 2.305 64 L HA 0.491 4.831 4.340 0.000 0.000 0.281 64 L C 1.199 178.152 176.870 0.138 0.000 1.085 64 L CA -0.779 54.049 54.840 -0.020 0.000 0.813 64 L CB 1.053 43.112 42.059 0.001 0.000 1.157 64 L HN 0.047 nan 8.230 nan 0.000 0.436 65 L N 4.394 125.684 121.223 0.111 0.000 2.456 65 L HA 0.206 4.546 4.340 0.000 0.000 0.272 65 L C -0.471 176.539 176.870 0.233 0.000 1.189 65 L CA 0.131 55.058 54.840 0.145 0.000 0.846 65 L CB 0.179 42.273 42.059 0.059 0.000 1.111 65 L HN 0.523 nan 8.230 nan 0.000 0.475 66 Y N 0.250 120.595 120.300 0.075 0.000 2.656 66 Y HA 0.688 5.239 4.550 0.000 0.000 0.334 66 Y C -0.281 175.666 175.900 0.078 0.000 1.179 66 Y CA -1.431 56.704 58.100 0.058 0.000 1.050 66 Y CB 1.156 39.648 38.460 0.054 0.000 1.308 66 Y HN 0.459 nan 8.280 nan 0.000 0.456 67 G N 1.124 110.017 108.800 0.154 0.000 2.320 67 G HA2 0.432 4.392 3.960 0.000 0.000 0.300 67 G HA3 0.432 4.392 3.960 0.000 0.000 0.300 67 G C -1.088 173.925 174.900 0.188 0.000 1.126 67 G CA -0.553 44.586 45.100 0.064 0.000 0.896 67 G HN 0.688 nan 8.290 nan 0.000 0.436 68 S N 1.674 117.441 115.700 0.112 0.000 2.480 68 S HA 0.190 4.660 4.470 0.000 0.000 0.286 68 S C 1.237 175.972 174.600 0.225 0.000 1.180 68 S CA -0.589 57.759 58.200 0.246 0.000 1.075 68 S CB 1.362 64.679 63.200 0.194 0.000 0.996 68 S HN 0.645 nan 8.310 nan 0.000 0.487 69 Q N 1.873 121.787 119.800 0.191 0.000 2.291 69 Q HA 0.014 4.355 4.340 0.000 0.000 0.205 69 Q C 0.575 176.690 176.000 0.191 0.000 0.970 69 Q CA 0.941 56.835 55.803 0.151 0.000 0.876 69 Q CB 0.091 28.891 28.738 0.104 0.000 0.935 69 Q HN 0.856 nan 8.270 nan 0.000 0.455 70 T N -1.961 112.705 114.554 0.187 0.000 2.906 70 T HA 0.487 4.838 4.350 0.000 0.000 0.295 70 T C -2.927 171.766 174.700 -0.011 0.000 1.061 70 T CA -2.386 59.788 62.100 0.123 0.000 1.000 70 T CB 2.391 71.289 68.868 0.051 0.000 1.103 70 T HN -0.235 nan 8.240 nan 0.000 0.486 71 P HA 0.323 nan 4.420 nan 0.000 0.279 71 P C -0.886 176.278 177.300 -0.225 0.000 1.239 71 P CA -0.227 62.513 63.100 -0.600 0.000 0.789 71 P CB 0.647 31.667 31.700 -1.133 0.000 0.933 72 N N 0.432 119.086 118.700 -0.077 0.000 3.364 72 N HA 0.043 4.783 4.740 0.000 0.000 0.294 72 N C 0.592 176.120 175.510 0.029 0.000 1.562 72 N CA -0.732 52.312 53.050 -0.010 0.000 0.862 72 N CB 0.781 39.277 38.487 0.015 0.000 1.691 72 N HN 0.362 nan 8.380 nan 0.000 0.572 73 E N -0.016 120.184 120.200 -0.000 0.000 2.333 73 E HA -0.164 4.186 4.350 0.000 0.000 0.198 73 E C 0.470 177.009 176.600 -0.101 0.000 1.007 73 E CA 1.287 57.657 56.400 -0.049 0.000 0.845 73 E CB -0.211 29.452 29.700 -0.062 0.000 0.766 73 E HN 0.577 nan 8.360 nan 0.000 0.507 74 E N -0.490 119.683 120.200 -0.044 0.000 2.502 74 E HA 0.016 4.366 4.350 0.000 0.000 0.194 74 E C 0.789 177.284 176.600 -0.174 0.000 1.062 74 E CA 0.102 56.475 56.400 -0.046 0.000 0.867 74 E CB 0.284 30.071 29.700 0.145 0.000 0.888 74 E HN 0.367 nan 8.360 nan 0.000 0.510 75 C N 0.472 119.678 119.300 -0.157 0.000 3.038 75 C HA 0.240 4.700 4.460 0.000 0.000 0.279 75 C C 0.394 175.187 174.990 -0.329 0.000 1.276 75 C CA -0.637 58.320 59.018 -0.101 0.000 1.697 75 C CB -0.401 27.442 27.740 0.170 0.000 2.032 75 C HN 0.226 nan 8.230 nan 0.000 0.636 76 L N 1.744 122.647 121.223 -0.535 0.000 2.281 76 L HA 0.480 4.820 4.340 0.000 0.000 0.285 76 L C -0.614 175.846 176.870 -0.685 0.000 1.074 76 L CA 0.106 54.570 54.840 -0.627 0.000 0.817 76 L CB -0.323 41.440 42.059 -0.494 0.000 1.168 76 L HN 0.107 nan 8.230 nan 0.000 0.434 77 F N 4.127 124.018 119.950 -0.098 0.000 2.507 77 F HA 0.520 5.047 4.527 0.000 0.000 0.327 77 F C -0.095 175.721 175.800 0.027 0.000 1.068 77 F CA -0.821 57.195 58.000 0.027 0.000 0.965 77 F CB 1.251 40.341 39.000 0.150 0.000 1.192 77 F HN 0.114 nan 8.300 nan 0.000 0.476 78 L N 1.970 123.310 121.223 0.194 0.000 2.260 78 L HA 0.351 4.691 4.340 0.000 0.000 0.289 78 L C -0.014 176.918 176.870 0.104 0.000 1.057 78 L CA -0.394 54.506 54.840 0.099 0.000 0.811 78 L CB 0.927 43.008 42.059 0.036 0.000 1.184 78 L HN 0.642 nan 8.230 nan 0.000 0.429 79 E N 4.847 125.081 120.200 0.057 0.000 2.194 79 E HA 0.270 4.620 4.350 0.000 0.000 0.284 79 E C -0.891 175.647 176.600 -0.103 0.000 1.035 79 E CA -0.741 55.582 56.400 -0.129 0.000 0.836 79 E CB 0.700 30.415 29.700 0.025 0.000 1.070 79 E HN 0.407 nan 8.360 nan 0.000 0.401 80 R N 4.368 124.782 120.500 -0.142 0.000 2.513 80 R HA 0.305 4.645 4.340 0.000 0.000 0.301 80 R C -0.561 175.717 176.300 -0.037 0.000 0.968 80 R CA -0.904 55.180 56.100 -0.027 0.000 0.872 80 R CB 1.377 31.722 30.300 0.075 0.000 1.177 80 R HN 0.665 nan 8.270 nan 0.000 0.444 81 L N 3.408 124.612 121.223 -0.032 0.000 2.410 81 L HA 0.157 4.497 4.340 0.000 0.000 0.273 81 L C 0.022 176.870 176.870 -0.036 0.000 1.144 81 L CA 0.417 55.223 54.840 -0.057 0.000 0.863 81 L CB 0.671 42.669 42.059 -0.101 0.000 1.140 81 L HN 0.462 nan 8.230 nan 0.000 0.463 82 E N 3.256 123.441 120.200 -0.025 0.000 2.232 82 E HA 0.075 4.426 4.350 0.000 0.000 0.265 82 E C 0.191 176.770 176.600 -0.034 0.000 1.001 82 E CA -0.498 55.895 56.400 -0.011 0.000 0.870 82 E CB 1.257 30.942 29.700 -0.024 0.000 1.175 82 E HN 0.510 nan 8.360 nan 0.000 0.407 83 E N 0.689 120.880 120.200 -0.015 0.000 2.448 83 E HA -0.171 4.179 4.350 0.000 0.000 0.203 83 E C 1.168 177.798 176.600 0.049 0.000 1.046 83 E CA 0.801 57.206 56.400 0.009 0.000 0.871 83 E CB 0.020 29.727 29.700 0.011 0.000 0.790 83 E HN 0.339 nan 8.360 nan 0.000 0.545 84 N N -0.730 117.998 118.700 0.046 0.000 2.171 84 N HA -0.123 4.618 4.740 0.000 0.000 0.184 84 N C 0.135 175.845 175.510 0.334 0.000 1.021 84 N CA 1.398 54.526 53.050 0.129 0.000 0.854 84 N CB 0.042 38.587 38.487 0.096 0.000 0.994 84 N HN 0.275 nan 8.380 nan 0.000 0.426 85 H N -3.354 115.814 119.070 0.163 0.000 3.863 85 H HA -0.157 4.399 4.556 0.000 0.000 0.160 85 H C -0.560 174.883 175.328 0.191 0.000 0.870 85 H CA 0.828 56.973 56.048 0.161 0.000 1.247 85 H CB -1.813 28.016 29.762 0.112 0.000 0.921 85 H HN 0.312 nan 8.280 nan 0.000 0.421 86 Y N 1.204 121.559 120.300 0.091 0.000 2.379 86 Y HA 0.194 4.744 4.550 0.000 0.000 0.337 86 Y C 1.184 177.105 175.900 0.034 0.000 1.238 86 Y CA -0.232 57.916 58.100 0.080 0.000 1.405 86 Y CB 0.490 38.973 38.460 0.038 0.000 1.310 86 Y HN 0.155 nan 8.280 nan 0.000 0.569 87 N N 0.375 119.190 118.700 0.192 0.000 2.430 87 N HA 0.300 5.040 4.740 0.000 0.000 0.298 87 N C -0.714 174.823 175.510 0.045 0.000 1.130 87 N CA -0.490 52.575 53.050 0.026 0.000 0.894 87 N CB 1.712 40.135 38.487 -0.107 0.000 1.209 87 N HN 0.606 nan 8.380 nan 0.000 0.503 88 T N -1.565 112.936 114.554 -0.089 0.000 2.918 88 T HA 0.582 4.932 4.350 0.000 0.000 0.286 88 T C -0.886 173.664 174.700 -0.251 0.000 1.026 88 T CA -0.519 61.613 62.100 0.052 0.000 1.031 88 T CB 0.743 69.740 68.868 0.216 0.000 1.046 88 T HN 0.300 nan 8.240 nan 0.000 0.479 89 Y N 1.223 121.737 120.300 0.357 0.000 2.363 89 Y HA 0.557 5.108 4.550 0.000 0.000 0.325 89 Y C -0.191 175.917 175.900 0.345 0.000 0.984 89 Y CA -1.067 57.164 58.100 0.218 0.000 1.248 89 Y CB 1.331 39.723 38.460 -0.113 0.000 1.116 89 Y HN 0.737 nan 8.280 nan 0.000 0.470 90 I N 2.401 123.191 120.570 0.368 0.000 2.377 90 I HA 0.364 4.534 4.170 0.000 0.000 0.293 90 I C 0.274 176.569 176.117 0.297 0.000 0.987 90 I CA -0.349 61.046 61.300 0.158 0.000 1.185 90 I CB 1.032 38.875 38.000 -0.261 0.000 1.341 90 I HN 0.546 nan 8.210 nan 0.000 0.455 91 S N 6.312 122.208 115.700 0.325 0.000 2.563 91 S HA -0.041 4.430 4.470 0.000 0.000 0.294 91 S C 1.137 175.711 174.600 -0.042 0.000 1.279 91 S CA 0.258 58.546 58.200 0.146 0.000 1.069 91 S CB 0.474 63.863 63.200 0.315 0.000 0.828 91 S HN 0.852 nan 8.310 nan 0.000 0.497 92 K N 4.139 124.430 120.400 -0.182 0.000 2.076 92 K HA -0.021 4.299 4.320 0.000 0.000 0.204 92 K C 2.098 178.564 176.600 -0.223 0.000 1.051 92 K CA 1.053 57.233 56.287 -0.177 0.000 0.949 92 K CB -0.265 32.117 32.500 -0.197 0.000 0.726 92 K HN 0.732 nan 8.250 nan 0.000 0.443 93 K N -0.258 119.962 120.400 -0.299 0.000 2.209 93 K HA -0.150 4.170 4.320 0.000 0.000 0.204 93 K C 0.419 176.647 176.600 -0.621 0.000 1.048 93 K CA 1.237 57.261 56.287 -0.438 0.000 0.940 93 K CB 0.059 32.263 32.500 -0.493 0.000 0.729 93 K HN 0.334 nan 8.250 nan 0.000 0.451 94 H N -1.125 117.837 119.070 -0.179 0.000 2.492 94 H HA 0.252 4.809 4.556 0.000 0.000 0.264 94 H C 0.890 176.010 175.328 -0.345 0.000 1.150 94 H CA 0.323 56.169 56.048 -0.336 0.000 0.962 94 H CB 0.977 30.525 29.762 -0.356 0.000 1.766 94 H HN 0.236 nan 8.280 nan 0.000 0.589 95 A N 1.430 124.136 122.820 -0.190 0.000 1.933 95 A HA -0.171 4.149 4.320 0.000 0.000 0.218 95 A C 2.329 179.793 177.584 -0.200 0.000 1.175 95 A CA 1.528 53.455 52.037 -0.184 0.000 0.628 95 A CB -0.026 18.885 19.000 -0.149 0.000 0.814 95 A HN 0.448 nan 8.150 nan 0.000 0.444 96 E N 0.823 120.902 120.200 -0.202 0.000 2.204 96 E HA -0.201 4.149 4.350 0.000 0.000 0.195 96 E C 1.240 177.729 176.600 -0.186 0.000 0.990 96 E CA 1.547 57.845 56.400 -0.170 0.000 0.821 96 E CB -0.326 29.283 29.700 -0.152 0.000 0.750 96 E HN 0.644 nan 8.360 nan 0.000 0.477 97 K N 0.423 120.635 120.400 -0.313 0.000 2.404 97 K HA 0.111 4.431 4.320 0.000 0.000 0.194 97 K C 0.232 176.714 176.600 -0.197 0.000 1.023 97 K CA 0.159 56.215 56.287 -0.386 0.000 1.094 97 K CB 0.054 31.967 32.500 -0.979 0.000 0.841 97 K HN 0.100 nan 8.250 nan 0.000 0.523 98 N N 0.376 118.978 118.700 -0.163 0.000 2.783 98 N HA -0.133 4.607 4.740 0.000 0.000 0.247 98 N C -1.595 173.967 175.510 0.085 0.000 1.089 98 N CA 0.033 53.037 53.050 -0.076 0.000 0.690 98 N CB -0.368 38.213 38.487 0.157 0.000 0.991 98 N HN 0.180 nan 8.380 nan 0.000 0.552 99 W N 1.072 122.272 121.300 -0.166 0.000 2.342 99 W HA 0.432 5.092 4.660 0.000 0.000 0.310 99 W C 0.173 176.650 176.519 -0.071 0.000 1.128 99 W CA -0.212 57.124 57.345 -0.015 0.000 1.322 99 W CB -0.388 29.096 29.460 0.040 0.000 1.251 99 W HN 0.018 nan 8.180 nan 0.000 0.439 100 F N 1.465 121.637 119.950 0.369 0.000 2.440 100 F HA 0.421 4.948 4.527 0.000 0.000 0.328 100 F C 0.593 176.540 175.800 0.244 0.000 1.070 100 F CA -1.178 57.005 58.000 0.305 0.000 1.011 100 F CB 0.616 39.770 39.000 0.256 0.000 1.226 100 F HN -0.283 nan 8.300 nan 0.000 0.491 101 V N 1.778 121.945 119.914 0.421 0.000 2.572 101 V HA 0.501 4.621 4.120 0.000 0.000 0.291 101 V C 0.447 176.779 176.094 0.398 0.000 1.039 101 V CA 0.143 62.569 62.300 0.211 0.000 1.055 101 V CB 0.272 32.023 31.823 -0.120 0.000 0.969 101 V HN 0.882 nan 8.190 nan 0.000 0.482 102 G N 4.538 113.519 108.800 0.302 0.000 2.718 102 G HA2 0.671 4.631 3.960 0.000 0.000 0.295 102 G HA3 0.671 4.631 3.960 0.000 0.000 0.295 102 G C -1.657 173.346 174.900 0.171 0.000 1.421 102 G CA -0.718 44.542 45.100 0.266 0.000 0.902 102 G HN 0.556 nan 8.290 nan 0.000 0.501 103 L N 1.355 122.620 121.223 0.071 0.000 2.356 103 L HA 0.444 4.784 4.340 0.000 0.000 0.277 103 L C 0.315 177.124 176.870 -0.101 0.000 0.996 103 L CA -0.940 53.890 54.840 -0.017 0.000 0.822 103 L CB 2.301 44.353 42.059 -0.012 0.000 1.256 103 L HN 0.486 nan 8.230 nan 0.000 0.413 104 K N 1.524 121.861 120.400 -0.105 0.000 2.156 104 K HA 0.071 4.391 4.320 0.000 0.000 0.242 104 K C 0.732 177.264 176.600 -0.112 0.000 1.033 104 K CA -0.269 55.955 56.287 -0.106 0.000 0.878 104 K CB 0.979 33.428 32.500 -0.086 0.000 1.057 104 K HN 0.425 nan 8.250 nan 0.000 0.505 105 K N 1.159 121.518 120.400 -0.069 0.000 2.217 105 K HA -0.116 4.204 4.320 0.000 0.000 0.202 105 K C 1.202 177.832 176.600 0.050 0.000 1.051 105 K CA 1.247 57.526 56.287 -0.013 0.000 0.952 105 K CB 0.009 32.494 32.500 -0.027 0.000 0.736 105 K HN 0.531 nan 8.250 nan 0.000 0.453 106 N N -0.315 118.374 118.700 -0.019 0.000 2.449 106 N HA -0.015 4.725 4.740 0.000 0.000 0.191 106 N C 0.899 176.313 175.510 -0.159 0.000 1.161 106 N CA 1.047 54.088 53.050 -0.015 0.000 0.863 106 N CB 0.265 38.739 38.487 -0.022 0.000 0.980 106 N HN 0.271 nan 8.380 nan 0.000 0.458 107 G N -1.147 107.373 108.800 -0.468 0.000 2.212 107 G HA2 -0.305 3.655 3.960 0.000 0.000 0.266 107 G HA3 -0.305 3.655 3.960 0.000 0.000 0.266 107 G C 0.059 174.748 174.900 -0.352 0.000 0.978 107 G CA 0.471 45.054 45.100 -0.863 0.000 0.632 107 G HN 0.490 nan 8.290 nan 0.000 0.537 108 S N 0.455 116.038 115.700 -0.196 0.000 2.585 108 S HA 0.431 4.901 4.470 0.000 0.000 0.273 108 S C 1.267 175.813 174.600 -0.090 0.000 1.339 108 S CA 0.022 58.156 58.200 -0.111 0.000 1.028 108 S CB 0.774 63.929 63.200 -0.075 0.000 0.906 108 S HN 1.385 nan 8.310 nan 0.000 0.528 109 C N 2.984 122.253 119.300 -0.051 0.000 2.652 109 C HA 0.501 4.961 4.460 0.000 0.000 0.412 109 C C 0.313 175.287 174.990 -0.027 0.000 1.294 109 C CA -1.169 57.835 59.018 -0.023 0.000 2.127 109 C CB -0.689 27.049 27.740 -0.003 0.000 2.691 109 C HN 0.738 nan 8.230 nan 0.000 0.615 110 K N 1.654 122.047 120.400 -0.012 0.000 2.118 110 K HA 0.362 4.682 4.320 0.000 0.000 0.264 110 K C 0.150 176.724 176.600 -0.043 0.000 1.000 110 K CA -0.218 56.053 56.287 -0.027 0.000 0.929 110 K CB 0.720 33.212 32.500 -0.014 0.000 1.021 110 K HN 0.701 nan 8.250 nan 0.000 0.463 111 R N 0.449 120.896 120.500 -0.089 0.000 2.357 111 R HA 0.066 4.406 4.340 0.000 0.000 0.296 111 R C 1.465 177.613 176.300 -0.254 0.000 1.052 111 R CA -0.122 55.867 56.100 -0.184 0.000 0.988 111 R CB 0.818 30.994 30.300 -0.206 0.000 1.025 111 R HN 0.925 nan 8.270 nan 0.000 0.469 112 G N 4.236 112.766 108.800 -0.450 0.000 2.732 112 G HA2 -0.283 3.678 3.960 0.000 0.000 0.222 112 G HA3 -0.283 3.678 3.960 0.000 0.000 0.222 112 G C -0.969 173.583 174.900 -0.580 0.000 1.203 112 G CA 0.807 45.499 45.100 -0.679 0.000 0.780 112 G HN 0.508 nan 8.290 nan 0.000 0.621 113 P HA -0.035 nan 4.420 nan 0.000 0.223 113 P C 1.636 178.955 177.300 0.032 0.000 1.144 113 P CA 0.910 63.931 63.100 -0.132 0.000 0.783 113 P CB 0.134 31.778 31.700 -0.094 0.000 0.771 114 R N -1.366 119.120 120.500 -0.023 0.000 2.397 114 R HA 0.153 4.493 4.340 0.000 0.000 0.241 114 R C 0.830 177.143 176.300 0.022 0.000 0.914 114 R CA 0.394 56.503 56.100 0.015 0.000 1.071 114 R CB -0.520 29.759 30.300 -0.034 0.000 1.116 114 R HN 0.268 nan 8.270 nan 0.000 0.524 115 T N 0.037 114.638 114.554 0.079 0.000 2.882 115 T HA 0.385 4.736 4.350 0.000 0.000 0.287 115 T C -0.135 174.726 174.700 0.269 0.000 1.014 115 T CA -0.448 61.727 62.100 0.126 0.000 1.049 115 T CB 1.152 70.185 68.868 0.276 0.000 1.001 115 T HN 0.434 nan 8.240 nan 0.000 0.525 116 H N -0.959 118.222 119.070 0.184 0.000 3.079 116 H HA 0.425 4.981 4.556 0.000 0.000 0.356 116 H C -1.423 173.903 175.328 -0.004 0.000 1.221 116 H CA -1.344 54.838 56.048 0.223 0.000 1.185 116 H CB -0.214 29.652 29.762 0.172 0.000 1.882 116 H HN 0.680 nan 8.280 nan 0.000 0.543 117 Y N 2.026 122.421 120.300 0.159 0.000 2.903 117 Y HA 0.231 4.781 4.550 0.000 0.000 0.338 117 Y C 1.812 177.748 175.900 0.061 0.000 1.265 117 Y CA 2.920 60.961 58.100 -0.097 0.000 1.532 117 Y CB 0.033 38.561 38.460 0.113 0.000 1.293 117 Y HN 1.252 nan 8.280 nan 0.000 0.609 118 G N 2.852 111.362 108.800 -0.483 0.000 2.320 118 G HA2 -0.301 3.660 3.960 0.000 0.000 0.242 118 G HA3 -0.301 3.660 3.960 0.000 0.000 0.242 118 G C 0.298 175.081 174.900 -0.194 0.000 1.033 118 G CA 0.246 45.186 45.100 -0.267 0.000 0.620 118 G HN 0.664 nan 8.290 nan 0.000 0.517 119 Q N 0.421 120.084 119.800 -0.229 0.000 2.361 119 Q HA 0.384 4.724 4.340 0.000 0.000 0.276 119 Q C 1.467 177.296 176.000 -0.286 0.000 1.022 119 Q CA 0.514 56.144 55.803 -0.289 0.000 0.898 119 Q CB 0.817 29.312 28.738 -0.406 0.000 1.246 119 Q HN 0.407 nan 8.270 nan 0.000 0.410 120 K N 1.819 122.070 120.400 -0.249 0.000 2.103 120 K HA -0.232 4.088 4.320 0.000 0.000 0.207 120 K C 1.835 178.252 176.600 -0.304 0.000 1.048 120 K CA 1.377 57.502 56.287 -0.270 0.000 0.930 120 K CB -0.160 32.205 32.500 -0.226 0.000 0.716 120 K HN 0.746 nan 8.250 nan 0.000 0.444 121 A N 1.250 123.910 122.820 -0.267 0.000 2.009 121 A HA -0.199 4.121 4.320 0.000 0.000 0.222 121 A C 1.976 179.393 177.584 -0.279 0.000 1.175 121 A CA 2.024 53.910 52.037 -0.251 0.000 0.651 121 A CB -0.893 18.001 19.000 -0.176 0.000 0.815 121 A HN 0.608 nan 8.150 nan 0.000 0.459 122 I N -3.754 116.662 120.570 -0.257 0.000 3.883 122 I HA 0.379 4.550 4.170 0.000 0.000 0.326 122 I C -0.198 175.877 176.117 -0.070 0.000 1.283 122 I CA -0.229 61.008 61.300 -0.106 0.000 1.161 122 I CB 0.105 37.950 38.000 -0.259 0.000 1.012 122 I HN 0.009 nan 8.210 nan 0.000 0.421 123 L N 1.824 122.875 121.223 -0.288 0.000 2.282 123 L HA 0.531 4.871 4.340 0.000 0.000 0.288 123 L C -1.213 175.601 176.870 -0.094 0.000 1.033 123 L CA -0.390 54.407 54.840 -0.072 0.000 0.807 123 L CB 1.265 43.225 42.059 -0.165 0.000 1.209 123 L HN -0.009 nan 8.230 nan 0.000 0.423 124 F N 3.545 123.701 119.950 0.342 0.000 2.547 124 F HA 0.404 4.931 4.527 0.000 0.000 0.316 124 F C -0.354 175.468 175.800 0.037 0.000 1.121 124 F CA -0.722 57.421 58.000 0.239 0.000 0.911 124 F CB 1.891 41.041 39.000 0.248 0.000 1.179 124 F HN 0.168 nan 8.300 nan 0.000 0.443 125 L N 6.641 127.766 121.223 -0.164 0.000 2.265 125 L HA 0.597 4.937 4.340 0.000 0.000 0.288 125 L C -2.568 174.307 176.870 0.008 0.000 1.058 125 L CA -2.495 52.100 54.840 -0.407 0.000 0.809 125 L CB 0.487 42.090 42.059 -0.759 0.000 1.179 125 L HN 0.209 nan 8.230 nan 0.000 0.429 126 P HA 0.256 nan 4.420 nan 0.000 0.280 126 P C -1.224 176.116 177.300 0.067 0.000 1.244 126 P CA -0.352 62.813 63.100 0.109 0.000 0.784 126 P CB 0.963 32.743 31.700 0.133 0.000 0.913 127 L N 5.559 126.830 121.223 0.081 0.000 2.492 127 L HA 0.380 4.720 4.340 0.000 0.000 0.258 127 L C -2.506 174.392 176.870 0.046 0.000 1.028 127 L CA -2.486 52.390 54.840 0.060 0.000 0.900 127 L CB 1.185 43.302 42.059 0.096 0.000 1.191 127 L HN 0.175 nan 8.230 nan 0.000 0.459 128 P HA 0.124 nan 4.420 nan 0.000 0.274 128 P C -0.095 177.211 177.300 0.009 0.000 1.291 128 P CA -0.218 62.896 63.100 0.025 0.000 0.815 128 P CB 0.421 32.137 31.700 0.026 0.000 0.897 129 V N 1.753 121.666 119.914 -0.001 0.000 2.599 129 V HA 0.199 4.319 4.120 0.000 0.000 0.300 129 V C 0.626 176.711 176.094 -0.015 0.000 1.034 129 V CA -0.443 61.846 62.300 -0.017 0.000 1.115 129 V CB -0.852 30.949 31.823 -0.037 0.000 0.934 129 V HN 0.749 nan 8.190 nan 0.000 0.485 130 S N 0.000 115.689 115.700 -0.018 0.000 2.498 130 S HA 0.000 4.470 4.470 0.000 0.000 0.327 130 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 130 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 130 S HN 0.000 nan 8.310 nan 0.000 0.517