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 1k5u_1_B DATA FIRST_RESID 11 DATA SEQUENCE PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES VGEVYIKSTE DATA SEQUENCE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENGYNTYISK KHAEKNWFVG DATA SEQUENCE LKKNGSCKRG PRTHYGQKAI LFLPLPVS 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.308 177.300 0.014 0.000 1.155 11 P CA 0.000 63.103 63.100 0.004 0.000 0.800 11 P CB 0.000 31.694 31.700 -0.010 0.000 0.726 12 K N 0.545 120.956 120.400 0.018 0.000 2.555 12 K HA 0.636 4.956 4.320 -0.000 0.000 0.279 12 K C -1.036 175.595 176.600 0.052 0.000 0.986 12 K CA -0.894 55.418 56.287 0.041 0.000 0.880 12 K CB 2.113 34.653 32.500 0.066 0.000 1.474 12 K HN 0.302 nan 8.250 nan 0.000 0.433 13 L N 2.540 123.826 121.223 0.104 0.000 2.307 13 L HA 0.493 4.832 4.340 -0.000 0.000 0.284 13 L C -0.538 176.504 176.870 0.286 0.000 1.023 13 L CA -0.910 54.043 54.840 0.188 0.000 0.810 13 L CB 0.882 43.072 42.059 0.219 0.000 1.231 13 L HN 0.372 nan 8.230 nan 0.000 0.423 14 L N 4.036 125.430 121.223 0.286 0.000 2.272 14 L HA 0.303 4.642 4.340 -0.000 0.000 0.284 14 L C -0.731 176.451 176.870 0.519 0.000 1.045 14 L CA -0.481 54.544 54.840 0.309 0.000 0.842 14 L CB 0.584 42.633 42.059 -0.017 0.000 1.224 14 L HN 0.475 nan 8.230 nan 0.000 0.430 15 Y N 3.677 124.192 120.300 0.359 0.000 2.365 15 Y HA 0.175 4.725 4.550 -0.000 0.000 0.340 15 Y C 0.101 176.016 175.900 0.024 0.000 1.016 15 Y CA -0.388 57.779 58.100 0.112 0.000 1.196 15 Y CB 1.067 39.516 38.460 -0.019 0.000 1.167 15 Y HN 0.557 nan 8.280 nan 0.000 0.509 16 C N 7.231 126.077 119.300 -0.757 0.000 2.349 16 C HA 0.223 4.683 4.460 -0.000 0.000 0.348 16 C C 1.617 175.967 174.990 -1.067 0.000 1.223 16 C CA 0.273 58.667 59.018 -1.039 0.000 1.746 16 C CB -1.491 25.732 27.740 -0.861 0.000 2.360 16 C HN 1.084 nan 8.230 nan 0.000 0.533 17 S N 4.725 119.967 115.700 -0.762 0.000 2.400 17 S HA -0.199 4.271 4.470 -0.000 0.000 0.232 17 S C 1.767 176.123 174.600 -0.407 0.000 1.025 17 S CA 1.765 59.688 58.200 -0.462 0.000 0.993 17 S CB -0.510 62.471 63.200 -0.365 0.000 0.808 17 S HN 0.880 nan 8.310 nan 0.000 0.478 18 N N 2.801 121.232 118.700 -0.449 0.000 2.023 18 N HA -0.103 4.637 4.740 -0.000 0.000 0.200 18 N C 1.607 176.996 175.510 -0.202 0.000 1.048 18 N CA 2.359 55.223 53.050 -0.311 0.000 0.872 18 N CB -1.146 37.155 38.487 -0.310 0.000 1.070 18 N HN 0.540 nan 8.380 nan 0.000 0.441 19 G N -2.988 105.731 108.800 -0.136 0.000 3.159 19 G HA2 0.357 4.317 3.960 -0.000 0.000 0.232 19 G HA3 0.357 4.317 3.960 -0.000 0.000 0.232 19 G C 0.419 175.136 174.900 -0.304 0.000 1.116 19 G CA 0.340 45.439 45.100 -0.001 0.000 0.767 19 G HN 0.749 nan 8.290 nan 0.000 0.547 20 G N 0.364 108.897 108.800 -0.445 0.000 2.341 20 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.278 20 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.278 20 G C -0.439 173.977 174.900 -0.806 0.000 1.111 20 G CA -0.023 44.714 45.100 -0.604 0.000 0.982 20 G HN 0.755 nan 8.290 nan 0.000 0.502 21 H N -1.422 117.279 119.070 -0.615 0.000 2.768 21 H HA 0.666 5.222 4.556 -0.000 0.000 0.371 21 H C -0.283 174.817 175.328 -0.379 0.000 1.151 21 H CA -0.984 54.845 56.048 -0.366 0.000 1.165 21 H CB 1.004 30.666 29.762 -0.166 0.000 1.722 21 H HN 0.153 nan 8.280 nan 0.000 0.543 22 F N 1.584 121.657 119.950 0.206 0.000 2.410 22 F HA 0.148 4.675 4.527 -0.001 0.000 0.348 22 F C 0.319 176.217 175.800 0.164 0.000 1.106 22 F CA -0.841 57.283 58.000 0.207 0.000 1.163 22 F CB 0.521 39.632 39.000 0.184 0.000 1.129 22 F HN 0.296 nan 8.300 nan 0.000 0.516 23 L N 4.946 126.363 121.223 0.324 0.000 2.540 23 L HA 0.135 4.475 4.340 -0.000 0.000 0.276 23 L C 0.032 176.986 176.870 0.141 0.000 1.212 23 L CA 0.498 55.445 54.840 0.179 0.000 0.893 23 L CB -0.045 42.034 42.059 0.034 0.000 1.138 23 L HN 0.723 nan 8.230 nan 0.000 0.491 24 R N 5.593 126.152 120.500 0.099 0.000 2.575 24 R HA 0.582 4.922 4.340 -0.000 0.000 0.293 24 R C -1.494 174.832 176.300 0.044 0.000 0.983 24 R CA -0.664 55.491 56.100 0.092 0.000 0.887 24 R CB 1.035 31.407 30.300 0.121 0.000 1.184 24 R HN 0.743 nan 8.270 nan 0.000 0.445 25 I N 6.482 127.077 120.570 0.041 0.000 2.359 25 I HA 0.232 4.401 4.170 -0.000 0.000 0.284 25 I C -0.152 175.935 176.117 -0.051 0.000 1.018 25 I CA -0.732 60.571 61.300 0.005 0.000 1.173 25 I CB 1.407 39.407 38.000 0.001 0.000 1.326 25 I HN 0.456 nan 8.210 nan 0.000 0.462 26 L N 8.174 129.337 121.223 -0.100 0.000 2.439 26 L HA 0.205 4.545 4.340 -0.000 0.000 0.269 26 L C -1.154 175.587 176.870 -0.215 0.000 1.179 26 L CA -1.309 53.386 54.840 -0.242 0.000 0.828 26 L CB 0.298 42.269 42.059 -0.148 0.000 1.106 26 L HN 0.367 nan 8.230 nan 0.000 0.467 27 P HA -0.171 nan 4.420 nan 0.000 0.223 27 P C 0.558 177.821 177.300 -0.063 0.000 1.144 27 P CA 0.986 63.996 63.100 -0.150 0.000 0.783 27 P CB -0.089 31.537 31.700 -0.124 0.000 0.771 28 D N -1.580 118.780 120.400 -0.066 0.000 2.347 28 D HA 0.042 4.681 4.640 -0.000 0.000 0.215 28 D C 1.557 177.863 176.300 0.010 0.000 0.976 28 D CA 0.986 54.973 54.000 -0.022 0.000 0.884 28 D CB -0.948 39.837 40.800 -0.025 0.000 0.915 28 D HN 0.250 nan 8.370 nan 0.000 0.526 29 G N -0.316 108.495 108.800 0.018 0.000 2.194 29 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.236 29 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.236 29 G C 0.512 175.470 174.900 0.097 0.000 0.987 29 G CA 0.423 45.570 45.100 0.079 0.000 0.635 29 G HN 0.830 nan 8.290 nan 0.000 0.520 30 T N -1.420 113.162 114.554 0.047 0.000 2.882 30 T HA 0.688 5.038 4.350 -0.000 0.000 0.287 30 T C -0.006 174.716 174.700 0.037 0.000 1.014 30 T CA -0.051 62.079 62.100 0.051 0.000 1.049 30 T CB 2.520 71.400 68.868 0.021 0.000 1.001 30 T HN 0.926 nan 8.240 nan 0.000 0.525 31 V N 3.101 123.040 119.914 0.041 0.000 2.709 31 V HA 0.649 4.768 4.120 -0.000 0.000 0.308 31 V C -0.655 175.445 176.094 0.010 0.000 1.062 31 V CA -0.632 61.681 62.300 0.022 0.000 0.901 31 V CB 1.782 33.618 31.823 0.022 0.000 1.003 31 V HN 1.256 nan 8.190 nan 0.000 0.425 32 D N 2.485 122.890 120.400 0.007 0.000 3.557 32 D HA 0.597 5.236 4.640 -0.000 0.000 0.331 32 D C -0.291 176.015 176.300 0.010 0.000 1.442 32 D CA -0.109 53.886 54.000 -0.010 0.000 0.971 32 D CB 1.509 42.299 40.800 -0.017 0.000 1.423 32 D HN 0.821 nan 8.370 nan 0.000 0.604 33 G N -1.393 107.399 108.800 -0.013 0.000 2.682 33 G HA2 0.524 4.484 3.960 -0.000 0.000 0.300 33 G HA3 0.524 4.484 3.960 -0.000 0.000 0.300 33 G C -1.459 173.530 174.900 0.148 0.000 1.391 33 G CA -0.401 44.732 45.100 0.055 0.000 0.990 33 G HN 0.498 nan 8.290 nan 0.000 0.501 34 T N -0.382 114.340 114.554 0.280 0.000 2.906 34 T HA 0.460 4.810 4.350 -0.000 0.000 0.295 34 T C 0.924 175.847 174.700 0.373 0.000 1.061 34 T CA -0.665 61.616 62.100 0.301 0.000 1.000 34 T CB 1.627 70.629 68.868 0.223 0.000 1.103 34 T HN 0.417 nan 8.240 nan 0.000 0.486 35 R N 0.926 121.588 120.500 0.270 0.000 2.254 35 R HA 0.123 4.463 4.340 -0.000 0.000 0.195 35 R C -0.056 176.457 176.300 0.355 0.000 0.957 35 R CA -0.088 56.149 56.100 0.228 0.000 1.024 35 R CB 0.112 30.445 30.300 0.054 0.000 0.952 35 R HN 0.521 nan 8.270 nan 0.000 0.484 36 D N 1.702 122.253 120.400 0.252 0.000 2.342 36 D HA -0.045 4.595 4.640 -0.000 0.000 0.260 36 D C 0.850 177.175 176.300 0.041 0.000 1.278 36 D CA 0.200 54.286 54.000 0.143 0.000 0.910 36 D CB 0.639 41.490 40.800 0.085 0.000 1.079 36 D HN -0.039 nan 8.370 nan 0.000 0.496 37 R N 2.329 122.799 120.500 -0.050 0.000 2.285 37 R HA -0.099 4.240 4.340 -0.000 0.000 0.213 37 R C 1.390 177.528 176.300 -0.270 0.000 1.068 37 R CA 1.131 56.989 56.100 -0.403 0.000 1.004 37 R CB 0.136 30.255 30.300 -0.303 0.000 0.873 37 R HN 0.465 nan 8.270 nan 0.000 0.467 38 S N -0.646 114.977 115.700 -0.128 0.000 2.528 38 S HA -0.052 4.418 4.470 -0.000 0.000 0.219 38 S C 0.544 175.089 174.600 -0.091 0.000 0.985 38 S CA -0.276 57.864 58.200 -0.099 0.000 0.914 38 S CB 0.024 63.190 63.200 -0.056 0.000 0.776 38 S HN 0.228 nan 8.310 nan 0.000 0.526 39 D N 1.763 122.120 120.400 -0.072 0.000 2.533 39 D HA 0.130 4.770 4.640 -0.000 0.000 0.236 39 D C 1.280 177.516 176.300 -0.107 0.000 1.137 39 D CA 0.922 54.897 54.000 -0.042 0.000 0.867 39 D CB 1.048 41.871 40.800 0.037 0.000 1.170 39 D HN 0.493 nan 8.370 nan 0.000 0.474 40 Q N 3.166 122.854 119.800 -0.186 0.000 2.369 40 Q HA -0.121 4.219 4.340 -0.000 0.000 0.206 40 Q C 1.502 177.273 176.000 -0.382 0.000 0.963 40 Q CA 1.466 57.085 55.803 -0.307 0.000 0.894 40 Q CB -0.788 27.727 28.738 -0.371 0.000 0.965 40 Q HN 0.791 nan 8.270 nan 0.000 0.475 41 H N -0.320 118.738 119.070 -0.020 0.000 2.533 41 H HA 0.287 4.842 4.556 -0.000 0.000 0.271 41 H C 1.769 177.091 175.328 -0.011 0.000 1.000 41 H CA 0.647 56.687 56.048 -0.014 0.000 1.149 41 H CB 0.125 29.887 29.762 -0.001 0.000 1.375 41 H HN 0.734 nan 8.280 nan 0.000 0.582 42 I N -2.229 118.359 120.570 0.031 0.000 3.645 42 I HA 0.107 4.277 4.170 -0.000 0.000 0.300 42 I C -0.078 176.034 176.117 -0.009 0.000 1.260 42 I CA -0.108 61.210 61.300 0.029 0.000 1.365 42 I CB 0.125 38.135 38.000 0.016 0.000 1.077 42 I HN -0.093 nan 8.210 nan 0.000 0.439 43 Q N 3.049 122.821 119.800 -0.047 0.000 2.281 43 Q HA 0.485 4.825 4.340 -0.000 0.000 0.267 43 Q C -0.739 175.240 176.000 -0.035 0.000 1.053 43 Q CA 0.483 56.257 55.803 -0.047 0.000 0.905 43 Q CB 1.073 29.772 28.738 -0.064 0.000 1.195 43 Q HN 0.446 nan 8.270 nan 0.000 0.398 44 L N 1.650 122.857 121.223 -0.026 0.000 2.331 44 L HA 0.536 4.875 4.340 -0.000 0.000 0.268 44 L C -0.095 176.758 176.870 -0.028 0.000 1.015 44 L CA -0.993 53.824 54.840 -0.038 0.000 0.807 44 L CB 1.292 43.321 42.059 -0.051 0.000 1.293 44 L HN 0.532 nan 8.230 nan 0.000 0.451 45 Q N 1.733 121.514 119.800 -0.032 0.000 2.414 45 Q HA 0.399 4.739 4.340 -0.000 0.000 0.256 45 Q C -1.909 174.114 176.000 0.037 0.000 0.974 45 Q CA -0.708 55.093 55.803 -0.003 0.000 0.723 45 Q CB 1.444 30.171 28.738 -0.019 0.000 1.281 45 Q HN 0.414 nan 8.270 nan 0.000 0.470 46 L N 2.314 123.572 121.223 0.058 0.000 2.326 46 L HA 0.498 4.838 4.340 -0.000 0.000 0.278 46 L C -0.394 176.560 176.870 0.141 0.000 1.092 46 L CA 0.418 55.321 54.840 0.105 0.000 0.810 46 L CB 1.781 43.900 42.059 0.100 0.000 1.153 46 L HN 0.583 nan 8.230 nan 0.000 0.439 47 S N 1.581 117.407 115.700 0.210 0.000 2.538 47 S HA 0.803 5.272 4.470 -0.000 0.000 0.288 47 S C -0.509 174.235 174.600 0.240 0.000 1.108 47 S CA -0.801 57.528 58.200 0.216 0.000 0.971 47 S CB 1.862 65.210 63.200 0.248 0.000 1.041 47 S HN 0.696 nan 8.310 nan 0.000 0.483 48 A N 1.855 124.779 122.820 0.174 0.000 2.276 48 A HA 0.463 4.783 4.320 -0.000 0.000 0.300 48 A C 0.966 178.641 177.584 0.151 0.000 1.235 48 A CA -0.497 51.627 52.037 0.145 0.000 0.867 48 A CB 0.285 19.347 19.000 0.104 0.000 1.137 48 A HN 0.949 nan 8.150 nan 0.000 0.527 49 E N 2.405 122.692 120.200 0.146 0.000 2.013 49 E HA -0.051 4.299 4.350 -0.000 0.000 0.194 49 E C 1.115 177.764 176.600 0.082 0.000 0.973 49 E CA 1.331 57.819 56.400 0.147 0.000 0.842 49 E CB 0.026 29.789 29.700 0.106 0.000 0.801 49 E HN 0.787 nan 8.360 nan 0.000 0.476 50 S N -0.075 115.654 115.700 0.047 0.000 2.677 50 S HA 0.329 4.799 4.470 -0.000 0.000 0.290 50 S C 0.033 174.653 174.600 0.033 0.000 1.124 50 S CA -0.802 57.417 58.200 0.032 0.000 1.017 50 S CB 1.187 64.395 63.200 0.014 0.000 1.215 50 S HN 0.143 nan 8.310 nan 0.000 0.524 51 V N 1.004 120.933 119.914 0.025 0.000 2.488 51 V HA 0.547 4.667 4.120 -0.000 0.000 0.277 51 V C 1.182 177.291 176.094 0.025 0.000 1.046 51 V CA 1.172 63.488 62.300 0.028 0.000 0.986 51 V CB -0.249 31.588 31.823 0.024 0.000 0.989 51 V HN 1.732 nan 8.190 nan 0.000 0.475 52 G N 4.673 113.493 108.800 0.034 0.000 2.143 52 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.248 52 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.248 52 G C -0.078 174.846 174.900 0.040 0.000 0.991 52 G CA 0.397 45.518 45.100 0.035 0.000 0.689 52 G HN 0.781 nan 8.290 nan 0.000 0.522 53 E N -0.501 119.722 120.200 0.037 0.000 2.246 53 E HA 0.577 4.927 4.350 -0.000 0.000 0.266 53 E C 0.012 176.626 176.600 0.023 0.000 0.880 53 E CA -0.557 55.850 56.400 0.012 0.000 0.762 53 E CB 2.830 32.506 29.700 -0.039 0.000 1.180 53 E HN 0.784 nan 8.360 nan 0.000 0.416 54 V N -0.092 119.847 119.914 0.042 0.000 3.158 54 V HA 0.644 4.763 4.120 -0.000 0.000 0.311 54 V C -1.467 174.617 176.094 -0.017 0.000 1.181 54 V CA -0.761 61.590 62.300 0.085 0.000 1.054 54 V CB 1.491 33.439 31.823 0.209 0.000 1.085 54 V HN 0.574 nan 8.190 nan 0.000 0.446 55 Y N 0.666 121.094 120.300 0.213 0.000 2.462 55 Y HA 0.791 5.340 4.550 -0.000 0.000 0.346 55 Y C -0.139 175.879 175.900 0.197 0.000 0.976 55 Y CA -0.869 57.384 58.100 0.255 0.000 1.044 55 Y CB 2.187 40.805 38.460 0.264 0.000 1.230 55 Y HN 0.586 nan 8.280 nan 0.000 0.455 56 I N 3.814 124.596 120.570 0.353 0.000 2.439 56 I HA 0.391 4.561 4.170 -0.000 0.000 0.283 56 I C -0.828 175.324 176.117 0.058 0.000 1.023 56 I CA -0.775 60.584 61.300 0.097 0.000 1.100 56 I CB 1.644 39.570 38.000 -0.123 0.000 1.238 56 I HN 0.418 nan 8.210 nan 0.000 0.445 57 K N 4.717 125.073 120.400 -0.074 0.000 2.397 57 K HA 0.433 4.753 4.320 -0.000 0.000 0.253 57 K C -0.543 175.932 176.600 -0.209 0.000 0.932 57 K CA -0.425 55.672 56.287 -0.316 0.000 0.795 57 K CB 2.092 34.158 32.500 -0.723 0.000 1.159 57 K HN 0.521 nan 8.250 nan 0.000 0.424 58 S N 2.316 117.907 115.700 -0.182 0.000 2.516 58 S HA -0.024 4.446 4.470 -0.000 0.000 0.282 58 S C 1.362 175.901 174.600 -0.102 0.000 1.286 58 S CA 0.188 58.333 58.200 -0.092 0.000 1.066 58 S CB 0.558 63.743 63.200 -0.026 0.000 0.884 58 S HN 0.764 nan 8.310 nan 0.000 0.491 59 T N 2.374 116.883 114.554 -0.074 0.000 2.821 59 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 59 T C 1.469 176.137 174.700 -0.053 0.000 1.046 59 T CA 1.408 63.467 62.100 -0.069 0.000 1.139 59 T CB -0.450 68.384 68.868 -0.057 0.000 0.871 59 T HN 0.671 nan 8.240 nan 0.000 0.454 60 E N 1.678 121.853 120.200 -0.041 0.000 2.204 60 E HA -0.074 4.276 4.350 -0.000 0.000 0.194 60 E C 2.018 178.632 176.600 0.022 0.000 0.989 60 E CA 1.660 58.042 56.400 -0.029 0.000 0.824 60 E CB -0.216 29.429 29.700 -0.091 0.000 0.756 60 E HN 0.832 nan 8.360 nan 0.000 0.477 61 T N -5.708 108.864 114.554 0.030 0.000 3.016 61 T HA 0.343 4.692 4.350 -0.000 0.000 0.271 61 T C 1.454 176.144 174.700 -0.016 0.000 0.968 61 T CA 0.327 62.445 62.100 0.030 0.000 0.891 61 T CB 0.605 69.512 68.868 0.064 0.000 1.149 61 T HN 0.247 nan 8.240 nan 0.000 0.524 62 G N 1.665 110.420 108.800 -0.074 0.000 2.184 62 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.264 62 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.264 62 G C -0.092 174.679 174.900 -0.214 0.000 0.975 62 G CA 0.274 45.286 45.100 -0.146 0.000 0.642 62 G HN 0.713 nan 8.290 nan 0.000 0.536 63 Q N -0.609 119.113 119.800 -0.129 0.000 2.352 63 Q HA 0.514 4.853 4.340 -0.000 0.000 0.260 63 Q C -0.473 175.414 176.000 -0.188 0.000 0.976 63 Q CA -0.136 55.632 55.803 -0.059 0.000 0.881 63 Q CB 0.606 29.353 28.738 0.015 0.000 1.235 63 Q HN 0.443 nan 8.270 nan 0.000 0.419 64 Y N 0.912 121.232 120.300 0.035 0.000 2.361 64 Y HA 0.267 4.817 4.550 -0.000 0.000 0.332 64 Y C -0.001 175.913 175.900 0.024 0.000 1.101 64 Y CA -0.862 57.270 58.100 0.054 0.000 1.137 64 Y CB 0.826 39.340 38.460 0.091 0.000 1.207 64 Y HN 0.511 nan 8.280 nan 0.000 0.463 65 L N 2.862 124.197 121.223 0.186 0.000 2.439 65 L HA 0.646 4.986 4.340 -0.000 0.000 0.269 65 L C -0.229 176.766 176.870 0.209 0.000 1.179 65 L CA 0.277 55.172 54.840 0.092 0.000 0.828 65 L CB 0.177 42.214 42.059 -0.038 0.000 1.106 65 L HN 0.777 nan 8.230 nan 0.000 0.467 66 A N 5.633 128.439 122.820 -0.023 0.000 2.610 66 A HA 0.682 5.002 4.320 -0.000 0.000 0.291 66 A C -1.400 176.107 177.584 -0.128 0.000 1.086 66 A CA -0.636 51.319 52.037 -0.137 0.000 0.677 66 A CB 1.258 19.933 19.000 -0.543 0.000 1.278 66 A HN 0.743 nan 8.150 nan 0.000 0.414 67 M N 2.140 121.785 119.600 0.074 0.000 2.263 67 M HA 0.452 4.931 4.480 -0.000 0.000 0.295 67 M C -1.244 175.297 176.300 0.400 0.000 1.028 67 M CA -0.564 54.900 55.300 0.274 0.000 0.921 67 M CB 1.442 34.255 32.600 0.355 0.000 1.601 67 M HN 0.980 nan 8.290 nan 0.000 0.440 68 D N 2.410 123.097 120.400 0.477 0.000 2.411 68 D HA 0.198 4.838 4.640 -0.000 0.000 0.251 68 D C 1.091 177.572 176.300 0.302 0.000 1.201 68 D CA 0.152 54.386 54.000 0.390 0.000 0.996 68 D CB 0.424 41.365 40.800 0.234 0.000 1.101 68 D HN 0.736 nan 8.370 nan 0.000 0.504 69 T N -2.740 111.976 114.554 0.269 0.000 2.737 69 T HA -0.218 4.132 4.350 -0.000 0.000 0.269 69 T C 0.917 175.787 174.700 0.283 0.000 1.040 69 T CA 1.421 63.674 62.100 0.254 0.000 1.142 69 T CB -0.494 68.495 68.868 0.202 0.000 0.861 69 T HN 0.334 nan 8.240 nan 0.000 0.456 70 D N 1.401 121.917 120.400 0.194 0.000 2.363 70 D HA 0.278 4.918 4.640 -0.000 0.000 0.226 70 D C 1.572 177.854 176.300 -0.029 0.000 1.020 70 D CA 0.869 54.945 54.000 0.126 0.000 0.892 70 D CB -0.520 40.312 40.800 0.053 0.000 0.900 70 D HN 0.688 nan 8.370 nan 0.000 0.531 71 G N 0.624 109.448 108.800 0.039 0.000 2.137 71 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.237 71 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.237 71 G C 0.028 174.859 174.900 -0.114 0.000 1.002 71 G CA 0.090 44.993 45.100 -0.328 0.000 0.702 71 G HN 0.348 nan 8.290 nan 0.000 0.515 72 L N 0.702 121.955 121.223 0.049 0.000 2.326 72 L HA 0.733 5.072 4.340 -0.000 0.000 0.278 72 L C 0.543 177.550 176.870 0.228 0.000 1.092 72 L CA -0.722 54.179 54.840 0.102 0.000 0.810 72 L CB 0.815 42.936 42.059 0.103 0.000 1.153 72 L HN 0.150 nan 8.230 nan 0.000 0.439 73 L N 6.472 127.795 121.223 0.167 0.000 2.305 73 L HA 0.400 4.740 4.340 -0.000 0.000 0.281 73 L C -0.874 176.131 176.870 0.223 0.000 1.085 73 L CA -0.360 54.573 54.840 0.156 0.000 0.813 73 L CB 0.592 42.693 42.059 0.070 0.000 1.157 73 L HN 0.742 nan 8.230 nan 0.000 0.436 74 Y N 0.936 121.295 120.300 0.099 0.000 2.638 74 Y HA 0.725 5.275 4.550 -0.000 0.000 0.335 74 Y C -0.225 175.734 175.900 0.099 0.000 1.155 74 Y CA -1.407 56.740 58.100 0.078 0.000 1.046 74 Y CB 1.112 39.615 38.460 0.071 0.000 1.303 74 Y HN 0.459 nan 8.280 nan 0.000 0.460 75 G N 0.974 109.890 108.800 0.193 0.000 2.339 75 G HA2 0.431 4.390 3.960 -0.000 0.000 0.287 75 G HA3 0.431 4.390 3.960 -0.000 0.000 0.287 75 G C -1.092 173.949 174.900 0.235 0.000 1.163 75 G CA -0.527 44.643 45.100 0.118 0.000 0.872 75 G HN 0.679 nan 8.290 nan 0.000 0.464 76 S N 1.414 117.221 115.700 0.178 0.000 2.456 76 S HA 0.221 4.691 4.470 -0.000 0.000 0.316 76 S C 1.160 175.917 174.600 0.262 0.000 1.089 76 S CA -0.679 57.681 58.200 0.266 0.000 1.101 76 S CB 1.353 64.692 63.200 0.232 0.000 0.995 76 S HN 0.567 nan 8.310 nan 0.000 0.468 77 Q N 2.059 121.982 119.800 0.204 0.000 2.135 77 Q HA -0.056 4.284 4.340 -0.000 0.000 0.204 77 Q C 1.180 177.314 176.000 0.223 0.000 0.981 77 Q CA 1.426 57.334 55.803 0.175 0.000 0.856 77 Q CB -0.474 28.333 28.738 0.114 0.000 0.902 77 Q HN 0.878 nan 8.270 nan 0.000 0.425 78 T N -1.523 113.131 114.554 0.167 0.000 2.940 78 T HA 0.554 4.903 4.350 -0.000 0.000 0.288 78 T C -2.753 171.896 174.700 -0.085 0.000 1.033 78 T CA -2.335 59.801 62.100 0.060 0.000 1.033 78 T CB 2.401 71.279 68.868 0.017 0.000 1.079 78 T HN -0.213 nan 8.240 nan 0.000 0.496 79 P HA 0.438 nan 4.420 nan 0.000 0.278 79 P C -0.963 176.218 177.300 -0.197 0.000 1.238 79 P CA -0.292 62.434 63.100 -0.624 0.000 0.794 79 P CB 0.533 31.573 31.700 -1.101 0.000 0.955 80 N N -1.332 117.347 118.700 -0.035 0.000 3.116 80 N HA 0.054 4.794 4.740 -0.000 0.000 0.244 80 N C 0.716 176.247 175.510 0.034 0.000 1.485 80 N CA -0.838 52.222 53.050 0.018 0.000 0.884 80 N CB 0.118 38.623 38.487 0.031 0.000 1.415 80 N HN 0.312 nan 8.380 nan 0.000 0.524 81 E N -0.381 119.818 120.200 -0.003 0.000 2.147 81 E HA -0.303 4.046 4.350 -0.000 0.000 0.199 81 E C 0.347 176.883 176.600 -0.107 0.000 1.005 81 E CA 1.792 58.158 56.400 -0.057 0.000 0.810 81 E CB -0.440 29.224 29.700 -0.059 0.000 0.736 81 E HN 0.742 nan 8.360 nan 0.000 0.460 82 E N -0.167 120.007 120.200 -0.043 0.000 2.511 82 E HA -0.028 4.322 4.350 -0.000 0.000 0.196 82 E C 1.328 177.812 176.600 -0.194 0.000 1.066 82 E CA 0.521 56.889 56.400 -0.053 0.000 0.871 82 E CB 0.066 29.846 29.700 0.134 0.000 0.863 82 E HN 0.390 nan 8.360 nan 0.000 0.520 83 C N 0.516 119.727 119.300 -0.148 0.000 2.799 83 C HA 0.203 4.663 4.460 -0.000 0.000 0.267 83 C C 0.776 175.557 174.990 -0.348 0.000 1.257 83 C CA -0.707 58.267 59.018 -0.073 0.000 1.702 83 C CB -0.708 27.168 27.740 0.228 0.000 1.934 83 C HN 0.257 nan 8.230 nan 0.000 0.594 84 L N 1.468 122.356 121.223 -0.558 0.000 2.319 84 L HA 0.459 4.799 4.340 -0.000 0.000 0.280 84 L C -0.847 175.595 176.870 -0.713 0.000 1.099 84 L CA 0.544 54.996 54.840 -0.646 0.000 0.828 84 L CB -0.072 41.701 42.059 -0.477 0.000 1.150 84 L HN 0.112 nan 8.230 nan 0.000 0.442 85 F N 4.678 124.543 119.950 -0.141 0.000 2.540 85 F HA 0.448 4.975 4.527 -0.000 0.000 0.317 85 F C -0.393 175.437 175.800 0.050 0.000 1.104 85 F CA -0.755 57.256 58.000 0.018 0.000 0.913 85 F CB 1.424 40.496 39.000 0.120 0.000 1.170 85 F HN 0.128 nan 8.300 nan 0.000 0.450 86 L N 2.928 124.297 121.223 0.244 0.000 2.312 86 L HA 0.273 4.613 4.340 -0.000 0.000 0.287 86 L C 0.286 177.239 176.870 0.139 0.000 1.091 86 L CA -0.113 54.814 54.840 0.144 0.000 0.846 86 L CB 0.284 42.398 42.059 0.091 0.000 1.219 86 L HN 0.653 nan 8.230 nan 0.000 0.439 87 E N 3.340 123.589 120.200 0.082 0.000 2.289 87 E HA 0.519 4.868 4.350 -0.000 0.000 0.278 87 E C -0.266 176.266 176.600 -0.114 0.000 1.032 87 E CA -0.347 55.965 56.400 -0.146 0.000 0.854 87 E CB 0.748 30.438 29.700 -0.016 0.000 1.046 87 E HN 0.628 nan 8.360 nan 0.000 0.409 88 R N 4.183 124.572 120.500 -0.185 0.000 2.564 88 R HA 0.356 4.696 4.340 -0.000 0.000 0.284 88 R C -1.411 174.864 176.300 -0.043 0.000 1.031 88 R CA -0.634 55.438 56.100 -0.046 0.000 0.904 88 R CB 0.864 31.194 30.300 0.050 0.000 1.199 88 R HN 0.659 nan 8.270 nan 0.000 0.443 89 L N 3.138 124.361 121.223 0.000 0.000 2.261 89 L HA 0.374 4.713 4.340 -0.000 0.000 0.289 89 L C -0.157 176.744 176.870 0.052 0.000 1.059 89 L CA -0.633 54.219 54.840 0.021 0.000 0.816 89 L CB 1.181 43.253 42.059 0.021 0.000 1.191 89 L HN 0.749 nan 8.230 nan 0.000 0.431 90 E N 3.555 123.796 120.200 0.069 0.000 2.390 90 E HA -0.030 4.319 4.350 -0.000 0.000 0.261 90 E C 0.593 177.235 176.600 0.071 0.000 1.076 90 E CA -0.103 56.349 56.400 0.086 0.000 0.905 90 E CB 0.842 30.582 29.700 0.067 0.000 0.984 90 E HN 0.622 nan 8.360 nan 0.000 0.427 91 E N 1.131 121.375 120.200 0.074 0.000 2.209 91 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 91 E C 1.488 178.114 176.600 0.044 0.000 0.993 91 E CA 0.704 57.137 56.400 0.054 0.000 0.819 91 E CB 0.044 29.778 29.700 0.058 0.000 0.745 91 E HN 0.329 nan 8.360 nan 0.000 0.477 92 N N -0.005 118.733 118.700 0.063 0.000 2.364 92 N HA -0.136 4.604 4.740 -0.000 0.000 0.183 92 N C 1.185 176.711 175.510 0.027 0.000 1.022 92 N CA 1.459 54.561 53.050 0.086 0.000 0.883 92 N CB 0.136 38.733 38.487 0.183 0.000 0.965 92 N HN 0.290 nan 8.380 nan 0.000 0.438 93 G N -2.157 106.652 108.800 0.014 0.000 2.176 93 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.232 93 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.232 93 G C -0.337 174.505 174.900 -0.097 0.000 0.986 93 G CA 0.190 45.252 45.100 -0.064 0.000 0.643 93 G HN 0.357 nan 8.290 nan 0.000 0.522 94 Y N 0.837 121.137 120.300 0.001 0.000 2.352 94 Y HA 0.566 5.116 4.550 -0.000 0.000 0.326 94 Y C 0.895 176.802 175.900 0.011 0.000 1.166 94 Y CA -0.591 57.517 58.100 0.013 0.000 1.182 94 Y CB 1.049 39.493 38.460 -0.028 0.000 1.216 94 Y HN 0.200 nan 8.280 nan 0.000 0.474 95 N N -0.009 118.842 118.700 0.253 0.000 2.508 95 N HA 0.549 5.289 4.740 -0.000 0.000 0.285 95 N C -1.067 174.483 175.510 0.066 0.000 1.144 95 N CA -0.524 52.572 53.050 0.077 0.000 0.978 95 N CB 1.127 39.626 38.487 0.021 0.000 1.180 95 N HN 0.618 nan 8.380 nan 0.000 0.484 96 T N -1.183 113.275 114.554 -0.160 0.000 2.912 96 T HA 0.460 4.810 4.350 -0.000 0.000 0.299 96 T C -1.505 173.067 174.700 -0.212 0.000 1.052 96 T CA -0.673 61.414 62.100 -0.021 0.000 0.996 96 T CB 0.653 69.538 68.868 0.029 0.000 1.070 96 T HN 0.278 nan 8.240 nan 0.000 0.465 97 Y N 1.901 122.363 120.300 0.270 0.000 2.326 97 Y HA 0.618 5.168 4.550 -0.001 0.000 0.329 97 Y C 0.020 176.173 175.900 0.421 0.000 0.973 97 Y CA -1.319 56.922 58.100 0.236 0.000 1.162 97 Y CB 1.367 39.784 38.460 -0.072 0.000 1.147 97 Y HN 0.613 nan 8.280 nan 0.000 0.456 98 I N 2.113 122.981 120.570 0.496 0.000 2.412 98 I HA 0.265 4.435 4.170 -0.000 0.000 0.296 98 I C 0.239 176.565 176.117 0.350 0.000 0.987 98 I CA -0.911 60.588 61.300 0.331 0.000 1.180 98 I CB 1.901 39.945 38.000 0.072 0.000 1.340 98 I HN 0.529 nan 8.210 nan 0.000 0.455 99 S N 5.607 121.486 115.700 0.298 0.000 2.488 99 S HA 0.035 4.504 4.470 -0.000 0.000 0.278 99 S C 1.150 175.720 174.600 -0.051 0.000 1.259 99 S CA -0.230 58.009 58.200 0.064 0.000 1.061 99 S CB 0.485 63.816 63.200 0.218 0.000 0.910 99 S HN 0.754 nan 8.310 nan 0.000 0.491 100 K N 4.437 124.733 120.400 -0.174 0.000 2.032 100 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 100 K C 2.013 178.487 176.600 -0.209 0.000 1.048 100 K CA 1.660 57.849 56.287 -0.163 0.000 0.927 100 K CB -0.244 32.144 32.500 -0.187 0.000 0.712 100 K HN 0.741 nan 8.250 nan 0.000 0.441 101 K N -0.454 119.783 120.400 -0.273 0.000 2.281 101 K HA -0.160 4.160 4.320 -0.000 0.000 0.203 101 K C 0.487 176.637 176.600 -0.750 0.000 1.046 101 K CA 1.377 57.393 56.287 -0.451 0.000 0.938 101 K CB 0.056 32.288 32.500 -0.445 0.000 0.737 101 K HN 0.395 nan 8.250 nan 0.000 0.458 102 H N -1.835 117.090 119.070 -0.241 0.000 2.665 102 H HA 0.236 4.792 4.556 -0.000 0.000 0.248 102 H C 0.980 176.109 175.328 -0.332 0.000 1.175 102 H CA 0.342 56.136 56.048 -0.424 0.000 0.952 102 H CB 0.935 30.274 29.762 -0.705 0.000 1.883 102 H HN 0.204 nan 8.280 nan 0.000 0.623 103 A N 1.440 124.168 122.820 -0.152 0.000 1.892 103 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 103 A C 2.418 179.922 177.584 -0.132 0.000 1.188 103 A CA 2.461 54.427 52.037 -0.118 0.000 0.631 103 A CB -0.743 18.197 19.000 -0.100 0.000 0.822 103 A HN 0.546 nan 8.150 nan 0.000 0.447 104 E N -0.958 119.153 120.200 -0.148 0.000 2.267 104 E HA -0.118 4.232 4.350 -0.000 0.000 0.197 104 E C 1.923 178.454 176.600 -0.115 0.000 0.998 104 E CA 2.342 58.669 56.400 -0.121 0.000 0.830 104 E CB -1.192 28.439 29.700 -0.116 0.000 0.751 104 E HN 0.928 nan 8.360 nan 0.000 0.491 105 K N 0.024 120.313 120.400 -0.184 0.000 2.393 105 K HA 0.180 4.500 4.320 -0.000 0.000 0.193 105 K C 0.914 177.550 176.600 0.061 0.000 1.026 105 K CA 0.520 56.722 56.287 -0.142 0.000 1.064 105 K CB -0.788 31.405 32.500 -0.512 0.000 0.833 105 K HN 0.664 nan 8.250 nan 0.000 0.521 106 N N -0.551 118.125 118.700 -0.041 0.000 2.756 106 N HA -0.124 4.616 4.740 -0.000 0.000 0.248 106 N C -1.173 174.248 175.510 -0.147 0.000 1.062 106 N CA 0.427 53.379 53.050 -0.164 0.000 0.696 106 N CB -1.391 37.025 38.487 -0.118 0.000 0.946 106 N HN 0.597 nan 8.380 nan 0.000 0.548 107 W N 1.318 122.451 121.300 -0.278 0.000 2.481 107 W HA 0.402 5.062 4.660 -0.000 0.000 0.320 107 W C 0.216 176.655 176.519 -0.134 0.000 1.209 107 W CA -0.356 56.904 57.345 -0.142 0.000 1.400 107 W CB -0.609 28.838 29.460 -0.022 0.000 1.361 107 W HN 0.044 nan 8.180 nan 0.000 0.456 108 F N 1.433 121.558 119.950 0.291 0.000 2.450 108 F HA 0.484 5.011 4.527 -0.000 0.000 0.328 108 F C 0.506 176.424 175.800 0.197 0.000 1.068 108 F CA -1.311 56.845 58.000 0.260 0.000 1.007 108 F CB 0.324 39.449 39.000 0.209 0.000 1.251 108 F HN -0.294 nan 8.300 nan 0.000 0.492 109 V N 1.002 121.173 119.914 0.428 0.000 2.583 109 V HA 0.700 4.820 4.120 -0.000 0.000 0.287 109 V C 0.327 176.613 176.094 0.320 0.000 1.051 109 V CA -0.092 62.329 62.300 0.202 0.000 1.010 109 V CB 0.714 32.463 31.823 -0.123 0.000 0.988 109 V HN 0.909 nan 8.190 nan 0.000 0.478 110 G N 4.112 113.056 108.800 0.240 0.000 2.702 110 G HA2 0.570 4.530 3.960 -0.000 0.000 0.296 110 G HA3 0.570 4.530 3.960 -0.000 0.000 0.296 110 G C -1.744 173.205 174.900 0.081 0.000 1.463 110 G CA -0.730 44.500 45.100 0.216 0.000 0.890 110 G HN 0.565 nan 8.290 nan 0.000 0.534 111 L N 0.842 122.055 121.223 -0.017 0.000 2.334 111 L HA 0.548 4.888 4.340 -0.000 0.000 0.273 111 L C 0.373 177.137 176.870 -0.177 0.000 1.013 111 L CA -1.024 53.752 54.840 -0.107 0.000 0.816 111 L CB 2.265 44.235 42.059 -0.148 0.000 1.278 111 L HN 0.436 nan 8.230 nan 0.000 0.431 112 K N 1.009 121.301 120.400 -0.181 0.000 2.098 112 K HA 0.243 4.563 4.320 -0.000 0.000 0.244 112 K C 0.640 177.134 176.600 -0.176 0.000 1.014 112 K CA -0.656 55.533 56.287 -0.163 0.000 0.917 112 K CB 0.981 33.404 32.500 -0.127 0.000 1.072 112 K HN 0.387 nan 8.250 nan 0.000 0.477 113 K N 1.047 121.383 120.400 -0.107 0.000 2.362 113 K HA -0.183 4.137 4.320 -0.000 0.000 0.202 113 K C 1.201 177.834 176.600 0.054 0.000 1.045 113 K CA 1.517 57.790 56.287 -0.022 0.000 0.936 113 K CB -0.238 32.244 32.500 -0.030 0.000 0.747 113 K HN 0.603 nan 8.250 nan 0.000 0.467 114 N N -0.598 118.053 118.700 -0.081 0.000 2.336 114 N HA -0.018 4.722 4.740 -0.000 0.000 0.189 114 N C 1.037 176.360 175.510 -0.311 0.000 1.113 114 N CA 0.644 53.645 53.050 -0.082 0.000 0.858 114 N CB 0.726 39.177 38.487 -0.061 0.000 0.970 114 N HN 0.185 nan 8.380 nan 0.000 0.471 115 G N 0.282 108.627 108.800 -0.759 0.000 2.199 115 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.254 115 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.254 115 G C -0.014 174.652 174.900 -0.391 0.000 0.982 115 G CA 0.211 44.695 45.100 -1.026 0.000 0.632 115 G HN 0.415 nan 8.290 nan 0.000 0.529 116 S N 0.366 115.918 115.700 -0.247 0.000 2.580 116 S HA 0.469 4.939 4.470 -0.000 0.000 0.274 116 S C 1.210 175.739 174.600 -0.119 0.000 1.329 116 S CA 0.024 58.142 58.200 -0.137 0.000 1.036 116 S CB 0.978 64.121 63.200 -0.095 0.000 0.919 116 S HN 1.408 nan 8.310 nan 0.000 0.515 117 C N 3.048 122.305 119.300 -0.072 0.000 2.657 117 C HA 0.571 5.031 4.460 -0.000 0.000 0.404 117 C C 0.213 175.171 174.990 -0.054 0.000 1.291 117 C CA -0.948 58.042 59.018 -0.047 0.000 2.218 117 C CB -0.621 27.111 27.740 -0.014 0.000 2.687 117 C HN 0.864 nan 8.230 nan 0.000 0.634 118 K N 1.652 122.025 120.400 -0.045 0.000 2.183 118 K HA 0.596 4.916 4.320 -0.000 0.000 0.274 118 K C 0.585 177.140 176.600 -0.075 0.000 1.009 118 K CA -0.163 56.086 56.287 -0.063 0.000 0.888 118 K CB 0.805 33.267 32.500 -0.064 0.000 1.078 118 K HN 1.023 nan 8.250 nan 0.000 0.459 119 R N 2.038 122.469 120.500 -0.115 0.000 2.623 119 R HA 0.101 4.440 4.340 -0.000 0.000 0.271 119 R C 1.247 177.359 176.300 -0.313 0.000 1.043 119 R CA 0.736 56.720 56.100 -0.194 0.000 1.083 119 R CB -0.657 29.521 30.300 -0.203 0.000 0.974 119 R HN 1.019 nan 8.270 nan 0.000 0.436 120 G N 2.408 110.903 108.800 -0.509 0.000 2.529 120 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.219 120 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.219 120 G C -0.631 173.599 174.900 -1.116 0.000 1.177 120 G CA 1.202 45.819 45.100 -0.804 0.000 0.773 120 G HN 0.670 nan 8.290 nan 0.000 0.573 121 P HA -0.083 nan 4.420 nan 0.000 0.219 121 P C 1.584 178.737 177.300 -0.245 0.000 1.146 121 P CA 0.865 63.569 63.100 -0.660 0.000 0.808 121 P CB 0.007 31.476 31.700 -0.384 0.000 0.779 122 R N -0.395 119.970 120.500 -0.225 0.000 2.275 122 R HA 0.074 4.414 4.340 -0.000 0.000 0.199 122 R C 1.257 177.545 176.300 -0.020 0.000 0.989 122 R CA 0.577 56.629 56.100 -0.081 0.000 1.016 122 R CB -1.288 28.961 30.300 -0.085 0.000 0.918 122 R HN 0.333 nan 8.270 nan 0.000 0.473 123 T N -0.048 114.493 114.554 -0.021 0.000 2.899 123 T HA 0.377 4.727 4.350 -0.000 0.000 0.284 123 T C -0.181 174.686 174.700 0.278 0.000 1.004 123 T CA -0.582 61.572 62.100 0.091 0.000 1.043 123 T CB 1.150 70.156 68.868 0.231 0.000 1.013 123 T HN 0.519 nan 8.240 nan 0.000 0.518 124 H N -1.112 118.133 119.070 0.292 0.000 3.094 124 H HA 0.457 5.013 4.556 -0.000 0.000 0.346 124 H C -1.663 173.821 175.328 0.260 0.000 1.238 124 H CA -1.185 55.069 56.048 0.344 0.000 1.209 124 H CB -0.056 29.826 29.762 0.201 0.000 1.911 124 H HN 0.681 nan 8.280 nan 0.000 0.540 125 Y N 1.645 122.180 120.300 0.391 0.000 2.550 125 Y HA 0.323 4.872 4.550 -0.000 0.000 0.343 125 Y C 1.736 177.736 175.900 0.165 0.000 1.245 125 Y CA 2.510 60.672 58.100 0.104 0.000 1.462 125 Y CB 0.493 39.082 38.460 0.216 0.000 1.340 125 Y HN 1.241 nan 8.280 nan 0.000 0.604 126 G N 2.473 111.180 108.800 -0.155 0.000 2.234 126 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.235 126 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.235 126 G C 0.021 174.860 174.900 -0.101 0.000 0.997 126 G CA 0.117 45.197 45.100 -0.033 0.000 0.623 126 G HN 0.608 nan 8.290 nan 0.000 0.514 127 Q N 0.004 119.655 119.800 -0.249 0.000 2.227 127 Q HA 0.619 4.959 4.340 -0.000 0.000 0.245 127 Q C 1.378 177.164 176.000 -0.356 0.000 0.926 127 Q CA 0.196 55.796 55.803 -0.338 0.000 0.895 127 Q CB 1.135 29.560 28.738 -0.523 0.000 1.230 127 Q HN 0.395 nan 8.270 nan 0.000 0.450 128 K N 0.800 121.009 120.400 -0.317 0.000 2.366 128 K HA 0.081 4.400 4.320 -0.000 0.000 0.198 128 K C 1.736 178.085 176.600 -0.419 0.000 1.044 128 K CA 1.240 57.303 56.287 -0.373 0.000 0.973 128 K CB -0.557 31.759 32.500 -0.306 0.000 0.767 128 K HN 0.701 nan 8.250 nan 0.000 0.475 129 A N 1.601 124.208 122.820 -0.356 0.000 1.972 129 A HA 0.004 4.324 4.320 -0.000 0.000 0.219 129 A C 2.249 179.631 177.584 -0.338 0.000 1.169 129 A CA 1.566 53.406 52.037 -0.328 0.000 0.635 129 A CB -0.569 18.287 19.000 -0.239 0.000 0.810 129 A HN 0.848 nan 8.150 nan 0.000 0.446 130 I N -2.981 117.388 120.570 -0.336 0.000 3.419 130 I HA 0.239 4.408 4.170 -0.000 0.000 0.286 130 I C -0.091 175.913 176.117 -0.188 0.000 1.268 130 I CA -0.076 61.088 61.300 -0.227 0.000 1.414 130 I CB -0.177 37.506 38.000 -0.529 0.000 1.074 130 I HN 0.002 nan 8.210 nan 0.000 0.457 131 L N 2.191 123.149 121.223 -0.442 0.000 2.313 131 L HA 0.415 4.755 4.340 -0.000 0.000 0.282 131 L C -1.018 175.584 176.870 -0.446 0.000 1.092 131 L CA -0.000 54.579 54.840 -0.435 0.000 0.831 131 L CB 0.310 41.871 42.059 -0.830 0.000 1.159 131 L HN 0.025 nan 8.230 nan 0.000 0.442 132 F N 3.465 123.470 119.950 0.092 0.000 2.576 132 F HA 0.508 5.035 4.527 -0.001 0.000 0.313 132 F C -0.411 175.604 175.800 0.358 0.000 1.078 132 F CA -0.758 57.372 58.000 0.218 0.000 0.921 132 F CB 2.095 41.245 39.000 0.250 0.000 1.232 132 F HN 0.171 nan 8.300 nan 0.000 0.459 133 L N 5.713 127.263 121.223 0.545 0.000 2.316 133 L HA 0.621 4.961 4.340 -0.000 0.000 0.280 133 L C -2.619 174.457 176.870 0.343 0.000 1.006 133 L CA -2.512 52.556 54.840 0.381 0.000 0.836 133 L CB 1.184 43.405 42.059 0.270 0.000 1.221 133 L HN 0.176 nan 8.230 nan 0.000 0.418 134 P HA 0.263 nan 4.420 nan 0.000 0.276 134 P C -1.164 176.235 177.300 0.165 0.000 1.243 134 P CA 0.074 63.308 63.100 0.223 0.000 0.768 134 P CB 0.586 32.403 31.700 0.195 0.000 0.856 135 L N 5.817 127.141 121.223 0.168 0.000 2.329 135 L HA 0.513 4.852 4.340 -0.000 0.000 0.279 135 L C -2.264 174.653 176.870 0.078 0.000 1.014 135 L CA -2.924 51.986 54.840 0.117 0.000 0.814 135 L CB 1.888 44.033 42.059 0.144 0.000 1.257 135 L HN 0.079 nan 8.230 nan 0.000 0.424 136 P HA 0.030 nan 4.420 nan 0.000 0.269 136 P C -0.331 176.976 177.300 0.011 0.000 1.209 136 P CA -0.218 62.898 63.100 0.027 0.000 0.776 136 P CB 0.749 32.459 31.700 0.017 0.000 0.876 137 V N -1.330 118.582 119.914 -0.002 0.000 3.214 137 V HA 0.860 4.979 4.120 -0.000 0.000 0.306 137 V C 0.169 176.244 176.094 -0.032 0.000 1.078 137 V CA 0.371 62.654 62.300 -0.027 0.000 1.077 137 V CB -0.120 31.682 31.823 -0.035 0.000 1.121 137 V HN 0.951 nan 8.190 nan 0.000 0.468 138 S N 0.000 115.670 115.700 -0.050 0.000 2.498 138 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 138 S CA 0.000 58.172 58.200 -0.046 0.000 1.107 138 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 138 S HN 0.000 nan 8.310 nan 0.000 0.517