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 2amm_1_X DATA FIRST_RESID 0 DATA SEQUENCE MDcSTNISPK QGLDKAKYFS GKWYVTHFLD KDPQVTDQYc SSFTPRESDG DATA SEQUENCE TVKEALYHYN ANKKTSFYNI GEGKLESSGL QYTAKYKTVD KKKAVLKEAD DATA SEQUENCE EKNSYTLTVL EADDSSALVH IcVREGSKDL GDVYTVLTHQ KDAEPSAKVK DATA SEQUENCE SAVTQAGLQL SQFVGTKDLG cQYDDQFTSL 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.304 176.300 0.007 0.000 1.140 0 M CA 0.000 55.303 55.300 0.006 0.000 0.988 0 M CB 0.000 32.602 32.600 0.004 0.000 1.302 1 D N 2.210 122.616 120.400 0.010 0.000 2.498 1 D HA 0.409 5.049 4.640 0.000 0.000 0.247 1 D C -0.524 175.787 176.300 0.019 0.000 1.070 1 D CA -0.114 53.893 54.000 0.012 0.000 0.842 1 D CB 2.246 43.051 40.800 0.009 0.000 1.361 1 D HN 0.601 nan 8.370 nan 0.000 0.484 2 c N 0.973 119.587 118.600 0.024 0.000 2.727 2 c HA 0.110 4.679 4.570 0.000 0.000 0.401 2 c C 1.123 175.228 174.090 0.026 0.000 1.294 2 c CA -0.193 56.165 56.329 0.047 0.000 2.134 2 c CB -0.085 42.467 42.510 0.070 0.000 2.724 2 c HN 0.488 nan 8.230 nan 0.000 0.677 3 S N 1.468 117.180 115.700 0.020 0.000 2.537 3 S HA 0.113 4.583 4.470 0.000 0.000 0.286 3 S C 1.309 175.832 174.600 -0.128 0.000 1.299 3 S CA 0.121 58.289 58.200 -0.054 0.000 1.067 3 S CB 0.802 63.949 63.200 -0.088 0.000 0.864 3 S HN 0.965 nan 8.310 nan 0.000 0.494 4 T N -0.866 113.647 114.554 -0.068 0.000 3.051 4 T HA 0.049 4.399 4.350 0.000 0.000 0.255 4 T C 0.727 175.384 174.700 -0.071 0.000 1.085 4 T CA 0.139 62.201 62.100 -0.063 0.000 1.109 4 T CB -0.284 68.567 68.868 -0.029 0.000 0.921 4 T HN 0.590 nan 8.240 nan 0.000 0.488 5 N N 1.631 120.294 118.700 -0.061 0.000 3.254 5 N HA 0.146 4.886 4.740 0.000 0.000 0.308 5 N C -1.047 174.425 175.510 -0.064 0.000 1.281 5 N CA -0.198 52.826 53.050 -0.043 0.000 1.212 5 N CB -0.112 38.367 38.487 -0.013 0.000 1.478 5 N HN 0.280 nan 8.380 nan 0.000 0.548 6 I N 1.906 122.416 120.570 -0.099 0.000 2.468 6 I HA 0.207 4.377 4.170 0.000 0.000 0.284 6 I C -0.433 175.639 176.117 -0.074 0.000 1.038 6 I CA -0.467 60.753 61.300 -0.133 0.000 1.083 6 I CB 1.118 38.937 38.000 -0.302 0.000 1.223 6 I HN 0.183 nan 8.210 nan 0.000 0.443 7 S N 7.195 122.868 115.700 -0.046 0.000 2.570 7 S HA 0.791 5.261 4.470 0.000 0.000 0.270 7 S C -3.125 171.462 174.600 -0.022 0.000 1.149 7 S CA -1.246 56.937 58.200 -0.029 0.000 0.837 7 S CB 2.566 65.756 63.200 -0.018 0.000 1.124 7 S HN 0.330 nan 8.310 nan 0.000 0.465 8 P HA 0.285 nan 4.420 nan 0.000 0.277 8 P C -1.027 176.266 177.300 -0.012 0.000 1.240 8 P CA -0.510 62.575 63.100 -0.025 0.000 0.798 8 P CB 0.527 32.216 31.700 -0.019 0.000 0.979 9 K N 2.211 122.601 120.400 -0.015 0.000 2.379 9 K HA 0.063 4.383 4.320 0.000 0.000 0.284 9 K C 0.213 176.817 176.600 0.007 0.000 1.044 9 K CA -0.308 55.977 56.287 -0.003 0.000 0.974 9 K CB 0.243 32.740 32.500 -0.004 0.000 0.962 9 K HN 0.296 nan 8.250 nan 0.000 0.474 10 Q N 1.935 121.742 119.800 0.013 0.000 2.299 10 Q HA 0.202 4.542 4.340 0.000 0.000 0.246 10 Q C 0.869 176.884 176.000 0.025 0.000 0.935 10 Q CA 0.921 56.737 55.803 0.021 0.000 0.887 10 Q CB 1.470 30.220 28.738 0.019 0.000 1.223 10 Q HN 1.021 nan 8.270 nan 0.000 0.439 11 G N 1.149 109.969 108.800 0.033 0.000 2.195 11 G HA2 -0.238 3.722 3.960 0.000 0.000 0.246 11 G HA3 -0.238 3.722 3.960 0.000 0.000 0.246 11 G C 0.043 174.971 174.900 0.046 0.000 0.984 11 G CA -0.198 44.924 45.100 0.037 0.000 0.633 11 G HN 0.436 nan 8.290 nan 0.000 0.525 12 L N 1.494 122.746 121.223 0.048 0.000 2.455 12 L HA 0.299 4.639 4.340 0.000 0.000 0.272 12 L C 0.396 177.319 176.870 0.088 0.000 1.174 12 L CA -0.421 54.456 54.840 0.060 0.000 0.869 12 L CB 0.623 42.708 42.059 0.043 0.000 1.130 12 L HN 0.148 nan 8.230 nan 0.000 0.474 13 D N 3.349 123.810 120.400 0.102 0.000 2.339 13 D HA -0.004 4.636 4.640 0.000 0.000 0.256 13 D C 1.055 177.460 176.300 0.174 0.000 1.214 13 D CA -0.187 53.887 54.000 0.123 0.000 0.877 13 D CB 1.089 41.955 40.800 0.109 0.000 1.111 13 D HN 0.522 nan 8.370 nan 0.000 0.478 14 K N 3.408 123.935 120.400 0.212 0.000 2.209 14 K HA -0.146 4.174 4.320 0.000 0.000 0.204 14 K C 1.421 178.239 176.600 0.365 0.000 1.048 14 K CA 1.201 57.688 56.287 0.333 0.000 0.940 14 K CB -0.031 32.727 32.500 0.429 0.000 0.729 14 K HN 0.258 nan 8.250 nan 0.000 0.451 15 A N 1.760 124.730 122.820 0.251 0.000 2.067 15 A HA -0.087 4.233 4.320 0.000 0.000 0.219 15 A C 1.775 179.469 177.584 0.184 0.000 1.158 15 A CA 1.138 53.298 52.037 0.205 0.000 0.661 15 A CB -0.248 18.830 19.000 0.130 0.000 0.801 15 A HN 0.353 nan 8.150 nan 0.000 0.452 16 K N -1.834 118.686 120.400 0.201 0.000 2.116 16 K HA -0.084 4.236 4.320 0.000 0.000 0.203 16 K C 1.923 178.725 176.600 0.337 0.000 1.052 16 K CA 1.389 57.814 56.287 0.230 0.000 0.952 16 K CB -0.290 32.340 32.500 0.216 0.000 0.729 16 K HN 0.608 nan 8.250 nan 0.000 0.446 17 Y N 0.901 121.304 120.300 0.172 0.000 2.153 17 Y HA -0.069 4.481 4.550 -0.000 0.000 0.289 17 Y C 0.653 176.622 175.900 0.116 0.000 1.127 17 Y CA 0.961 59.146 58.100 0.141 0.000 1.131 17 Y CB -0.062 38.274 38.460 -0.207 0.000 0.995 17 Y HN -0.180 nan 8.280 nan 0.000 0.505 18 F N 1.902 121.919 119.950 0.112 0.000 2.659 18 F HA 0.275 4.802 4.527 -0.000 0.000 0.360 18 F C 0.265 176.022 175.800 -0.072 0.000 1.218 18 F CA 0.059 58.044 58.000 -0.025 0.000 1.317 18 F CB -0.533 38.511 39.000 0.073 0.000 1.697 18 F HN -0.032 nan 8.300 nan 0.000 0.637 19 S N -0.382 115.267 115.700 -0.085 0.000 2.533 19 S HA 0.750 5.220 4.470 0.000 0.000 0.271 19 S C 0.112 174.442 174.600 -0.450 0.000 1.143 19 S CA -0.269 57.817 58.200 -0.191 0.000 0.891 19 S CB 1.456 64.578 63.200 -0.130 0.000 1.105 19 S HN 1.015 nan 8.310 nan 0.000 0.468 20 G N 3.356 111.891 108.800 -0.442 0.000 2.602 20 G HA2 -0.218 3.742 3.960 0.000 0.000 0.306 20 G HA3 -0.218 3.742 3.960 0.000 0.000 0.306 20 G C -0.386 174.217 174.900 -0.494 0.000 1.301 20 G CA 0.892 45.682 45.100 -0.515 0.000 0.974 20 G HN 1.524 nan 8.290 nan 0.000 0.547 21 K N -1.607 118.491 120.400 -0.504 0.000 2.444 21 K HA 0.680 5.000 4.320 0.000 0.000 0.252 21 K C -1.505 174.724 176.600 -0.619 0.000 0.993 21 K CA -1.176 54.785 56.287 -0.543 0.000 0.847 21 K CB 1.835 34.085 32.500 -0.416 0.000 1.340 21 K HN 0.547 nan 8.250 nan 0.000 0.446 22 W N 0.494 121.496 121.300 -0.496 0.000 2.689 22 W HA 0.447 5.107 4.660 -0.000 0.000 0.340 22 W C -0.963 175.251 176.519 -0.509 0.000 1.060 22 W CA -0.708 56.369 57.345 -0.445 0.000 1.218 22 W CB 1.365 30.423 29.460 -0.671 0.000 1.410 22 W HN 0.416 nan 8.180 nan 0.000 0.528 23 Y N 1.069 121.452 120.300 0.138 0.000 2.409 23 Y HA 0.491 5.041 4.550 -0.000 0.000 0.343 23 Y C 0.042 176.047 175.900 0.175 0.000 0.973 23 Y CA -1.388 56.749 58.100 0.062 0.000 1.064 23 Y CB 1.310 39.691 38.460 -0.131 0.000 1.207 23 Y HN -0.059 nan 8.280 nan 0.000 0.452 24 V N 2.794 122.925 119.914 0.362 0.000 2.455 24 V HA 0.039 4.159 4.120 0.000 0.000 0.273 24 V C 0.839 177.111 176.094 0.298 0.000 1.045 24 V CA 0.375 62.869 62.300 0.324 0.000 0.976 24 V CB 0.816 32.826 31.823 0.312 0.000 0.993 24 V HN 1.084 nan 8.190 nan 0.000 0.475 25 T N 1.157 115.849 114.554 0.231 0.000 3.044 25 T HA 0.131 4.481 4.350 0.000 0.000 0.255 25 T C 0.434 175.014 174.700 -0.201 0.000 1.073 25 T CA 0.485 62.617 62.100 0.053 0.000 1.125 25 T CB -0.011 68.914 68.868 0.096 0.000 0.908 25 T HN 0.688 nan 8.240 nan 0.000 0.480 26 H N 0.302 119.505 119.070 0.223 0.000 2.954 26 H HA 0.574 5.130 4.556 -0.000 0.000 0.361 26 H C -1.333 174.299 175.328 0.507 0.000 1.122 26 H CA -1.308 54.886 56.048 0.243 0.000 1.217 26 H CB 1.529 31.328 29.762 0.063 0.000 1.776 26 H HN 0.352 nan 8.280 nan 0.000 0.533 27 F N 0.831 121.091 119.950 0.517 0.000 2.599 27 F HA 0.657 5.184 4.527 0.000 0.000 0.311 27 F C -2.035 173.766 175.800 0.002 0.000 1.076 27 F CA -1.215 56.990 58.000 0.341 0.000 0.937 27 F CB 1.706 40.810 39.000 0.173 0.000 1.282 27 F HN 0.457 nan 8.300 nan 0.000 0.460 28 L N 3.264 124.436 121.223 -0.086 0.000 2.427 28 L HA 0.373 4.713 4.340 0.000 0.000 0.264 28 L C -1.750 175.135 176.870 0.026 0.000 0.989 28 L CA -0.272 54.331 54.840 -0.394 0.000 0.865 28 L CB 1.041 42.416 42.059 -1.141 0.000 1.209 28 L HN 0.841 nan 8.230 nan 0.000 0.430 29 D N 4.278 124.772 120.400 0.157 0.000 2.349 29 D HA 0.122 4.762 4.640 0.000 0.000 0.232 29 D C 0.547 176.892 176.300 0.076 0.000 1.071 29 D CA -0.255 53.829 54.000 0.140 0.000 0.832 29 D CB 2.010 42.935 40.800 0.209 0.000 1.086 29 D HN 0.453 nan 8.370 nan 0.000 0.504 30 K N 2.666 123.098 120.400 0.053 0.000 2.288 30 K HA -0.103 4.217 4.320 0.000 0.000 0.201 30 K C 0.003 176.624 176.600 0.034 0.000 1.048 30 K CA 0.350 56.663 56.287 0.043 0.000 0.956 30 K CB 0.265 32.798 32.500 0.056 0.000 0.746 30 K HN 0.341 nan 8.250 nan 0.000 0.461 31 D N 1.151 121.572 120.400 0.035 0.000 2.380 31 D HA 0.074 4.714 4.640 0.000 0.000 0.230 31 D C -1.732 174.589 176.300 0.036 0.000 1.154 31 D CA -2.440 51.576 54.000 0.027 0.000 0.859 31 D CB 1.653 42.463 40.800 0.016 0.000 1.045 31 D HN 0.015 nan 8.370 nan 0.000 0.495 32 P HA -0.122 nan 4.420 nan 0.000 0.222 32 P C 0.908 178.226 177.300 0.031 0.000 1.147 32 P CA 0.855 63.974 63.100 0.031 0.000 0.790 32 P CB 0.402 32.114 31.700 0.021 0.000 0.780 33 Q N -0.553 119.262 119.800 0.025 0.000 2.435 33 Q HA 0.054 4.394 4.340 0.000 0.000 0.207 33 Q C 0.204 176.221 176.000 0.028 0.000 0.956 33 Q CA 0.229 56.045 55.803 0.021 0.000 0.917 33 Q CB 0.121 28.866 28.738 0.012 0.000 0.997 33 Q HN 0.106 nan 8.270 nan 0.000 0.497 34 V N 2.236 122.175 119.914 0.042 0.000 2.338 34 V HA -0.012 4.108 4.120 0.000 0.000 0.255 34 V C 1.371 177.514 176.094 0.083 0.000 1.082 34 V CA 0.541 62.880 62.300 0.064 0.000 0.951 34 V CB 0.372 32.236 31.823 0.069 0.000 1.102 34 V HN 0.363 nan 8.190 nan 0.000 0.489 35 T N 0.052 114.644 114.554 0.063 0.000 3.009 35 T HA 0.032 4.382 4.350 0.000 0.000 0.258 35 T C 0.560 175.294 174.700 0.058 0.000 1.063 35 T CA -0.106 62.028 62.100 0.056 0.000 1.139 35 T CB -0.016 68.869 68.868 0.029 0.000 0.890 35 T HN 0.488 nan 8.240 nan 0.000 0.471 36 D N 2.776 123.201 120.400 0.042 0.000 2.443 36 D HA 0.190 4.830 4.640 0.000 0.000 0.239 36 D C 0.184 176.507 176.300 0.039 0.000 1.136 36 D CA 0.278 54.260 54.000 -0.031 0.000 0.879 36 D CB 0.546 41.262 40.800 -0.140 0.000 1.195 36 D HN 0.399 nan 8.370 nan 0.000 0.443 37 Q N 1.379 121.161 119.800 -0.029 0.000 2.235 37 Q HA 0.410 4.750 4.340 0.000 0.000 0.256 37 Q C -0.802 175.139 176.000 -0.098 0.000 0.951 37 Q CA -0.568 55.327 55.803 0.154 0.000 0.890 37 Q CB 1.477 30.359 28.738 0.239 0.000 1.279 37 Q HN 0.418 nan 8.270 nan 0.000 0.444 38 Y N -0.666 119.567 120.300 -0.113 0.000 2.536 38 Y HA 0.379 4.929 4.550 -0.000 0.000 0.347 38 Y C -0.161 175.699 175.900 -0.065 0.000 1.000 38 Y CA -0.767 57.232 58.100 -0.170 0.000 1.051 38 Y CB 1.682 39.972 38.460 -0.282 0.000 1.259 38 Y HN 0.564 nan 8.280 nan 0.000 0.468 39 c N 0.918 119.634 118.600 0.192 0.000 2.366 39 c HA 0.800 5.370 4.570 0.000 0.000 0.345 39 c C 0.137 174.308 174.090 0.136 0.000 1.209 39 c CA -0.709 55.745 56.329 0.208 0.000 2.050 39 c CB 1.075 43.675 42.510 0.150 0.000 2.359 39 c HN 0.760 nan 8.230 nan 0.000 0.527 40 S N 0.877 116.710 115.700 0.221 0.000 2.546 40 S HA 0.789 5.259 4.470 0.000 0.000 0.274 40 S C -1.046 173.783 174.600 0.382 0.000 1.121 40 S CA -0.217 58.064 58.200 0.134 0.000 0.887 40 S CB 1.647 64.708 63.200 -0.232 0.000 1.094 40 S HN 0.923 nan 8.310 nan 0.000 0.474 41 S N 2.491 118.423 115.700 0.387 0.000 2.546 41 S HA 0.916 5.386 4.470 0.000 0.000 0.274 41 S C -1.603 173.183 174.600 0.309 0.000 1.121 41 S CA -0.639 57.660 58.200 0.166 0.000 0.887 41 S CB 0.820 63.891 63.200 -0.216 0.000 1.094 41 S HN 0.915 nan 8.310 nan 0.000 0.474 42 F N -0.039 119.921 119.950 0.017 0.000 2.713 42 F HA 0.760 5.287 4.527 0.000 0.000 0.311 42 F C -1.028 174.818 175.800 0.076 0.000 1.141 42 F CA -0.733 57.333 58.000 0.110 0.000 0.939 42 F CB 1.398 40.497 39.000 0.166 0.000 1.325 42 F HN 0.319 nan 8.300 nan 0.000 0.453 43 T N 3.310 117.933 114.554 0.114 0.000 3.068 43 T HA 0.411 4.761 4.350 0.000 0.000 0.364 43 T C -3.048 171.728 174.700 0.126 0.000 1.161 43 T CA -1.025 61.048 62.100 -0.045 0.000 1.155 43 T CB 1.172 70.003 68.868 -0.062 0.000 1.060 43 T HN 0.478 nan 8.240 nan 0.000 0.513 44 P HA 0.531 nan 4.420 nan 0.000 0.290 44 P C -0.794 176.713 177.300 0.345 0.000 1.276 44 P CA -0.816 62.508 63.100 0.374 0.000 0.808 44 P CB 1.272 33.282 31.700 0.516 0.000 0.966 45 R N 1.769 122.411 120.500 0.237 0.000 2.725 45 R HA 0.537 4.877 4.340 0.000 0.000 0.277 45 R C -0.358 175.762 176.300 -0.300 0.000 0.987 45 R CA -0.657 55.459 56.100 0.027 0.000 0.901 45 R CB 2.342 32.634 30.300 -0.014 0.000 1.207 45 R HN 0.547 nan 8.270 nan 0.000 0.463 46 E N 1.033 120.905 120.200 -0.546 0.000 2.272 46 E HA 0.369 4.719 4.350 0.000 0.000 0.269 46 E C -1.592 174.805 176.600 -0.339 0.000 0.877 46 E CA -0.245 55.748 56.400 -0.679 0.000 0.755 46 E CB 2.266 31.135 29.700 -1.385 0.000 1.192 46 E HN 0.441 nan 8.360 nan 0.000 0.422 47 S N 3.796 119.355 115.700 -0.235 0.000 2.736 47 S HA 0.335 4.805 4.470 0.000 0.000 0.285 47 S C -1.043 173.491 174.600 -0.110 0.000 1.163 47 S CA -0.390 57.726 58.200 -0.140 0.000 1.025 47 S CB 0.409 63.548 63.200 -0.102 0.000 1.030 47 S HN 0.577 nan 8.310 nan 0.000 0.486 48 D N 3.449 123.799 120.400 -0.083 0.000 2.772 48 D HA -0.165 4.475 4.640 0.000 0.000 0.233 48 D C 1.009 177.275 176.300 -0.056 0.000 1.143 48 D CA 2.074 56.041 54.000 -0.054 0.000 0.700 48 D CB -1.490 39.285 40.800 -0.041 0.000 1.076 48 D HN 1.536 nan 8.370 nan 0.000 0.430 49 G N -1.563 107.191 108.800 -0.078 0.000 2.179 49 G HA2 -0.317 3.643 3.960 0.000 0.000 0.260 49 G HA3 -0.317 3.643 3.960 0.000 0.000 0.260 49 G C 0.454 175.302 174.900 -0.088 0.000 0.977 49 G CA 0.625 45.687 45.100 -0.063 0.000 0.641 49 G HN 0.522 nan 8.290 nan 0.000 0.533 50 T N 1.038 115.522 114.554 -0.116 0.000 2.767 50 T HA 0.552 4.902 4.350 0.000 0.000 0.284 50 T C 0.262 174.845 174.700 -0.196 0.000 0.973 50 T CA -0.306 61.724 62.100 -0.117 0.000 0.996 50 T CB 2.275 71.098 68.868 -0.076 0.000 0.927 50 T HN 0.365 nan 8.240 nan 0.000 0.456 51 V N 4.576 124.353 119.914 -0.228 0.000 2.439 51 V HA 0.495 4.615 4.120 0.000 0.000 0.282 51 V C -0.021 175.997 176.094 -0.126 0.000 1.039 51 V CA -0.682 61.436 62.300 -0.304 0.000 0.913 51 V CB 1.480 32.942 31.823 -0.601 0.000 0.983 51 V HN 0.660 nan 8.190 nan 0.000 0.460 52 K N 3.910 124.275 120.400 -0.059 0.000 2.345 52 K HA 0.629 4.949 4.320 0.000 0.000 0.255 52 K C -0.713 175.963 176.600 0.126 0.000 0.934 52 K CA -0.520 55.793 56.287 0.043 0.000 0.801 52 K CB 1.788 34.300 32.500 0.022 0.000 1.137 52 K HN 0.902 nan 8.250 nan 0.000 0.424 53 E N 1.384 121.715 120.200 0.218 0.000 2.291 53 E HA 0.595 4.945 4.350 0.000 0.000 0.276 53 E C -1.318 175.464 176.600 0.303 0.000 0.896 53 E CA -1.246 55.333 56.400 0.298 0.000 0.774 53 E CB 1.673 31.662 29.700 0.482 0.000 1.227 53 E HN 0.469 nan 8.360 nan 0.000 0.413 54 A N 3.531 126.492 122.820 0.235 0.000 2.409 54 A HA 0.457 4.777 4.320 0.000 0.000 0.267 54 A C -0.699 177.170 177.584 0.476 0.000 1.127 54 A CA -0.487 51.703 52.037 0.256 0.000 0.795 54 A CB 0.327 19.262 19.000 -0.108 0.000 1.061 54 A HN 0.513 nan 8.150 nan 0.000 0.502 55 L N 3.123 124.708 121.223 0.604 0.000 2.365 55 L HA 0.697 5.037 4.340 0.000 0.000 0.273 55 L C -1.202 175.942 176.870 0.458 0.000 1.000 55 L CA -0.624 54.496 54.840 0.467 0.000 0.819 55 L CB 1.619 43.824 42.059 0.243 0.000 1.284 55 L HN 0.637 nan 8.230 nan 0.000 0.418 56 Y N 3.427 123.799 120.300 0.119 0.000 2.391 56 Y HA 0.632 5.182 4.550 0.000 0.000 0.341 56 Y C -1.275 174.439 175.900 -0.310 0.000 0.965 56 Y CA -0.457 57.557 58.100 -0.144 0.000 1.067 56 Y CB 1.239 39.686 38.460 -0.022 0.000 1.199 56 Y HN 0.784 nan 8.280 nan 0.000 0.450 57 H N 4.799 123.150 119.070 -1.198 0.000 2.489 57 H HA 0.323 4.879 4.556 0.000 0.000 0.343 57 H C -1.831 172.769 175.328 -1.213 0.000 1.086 57 H CA -0.610 54.735 56.048 -1.172 0.000 1.198 57 H CB 1.385 30.089 29.762 -1.764 0.000 1.490 57 H HN 0.654 nan 8.280 nan 0.000 0.504 58 Y N 2.977 122.894 120.300 -0.639 0.000 2.328 58 Y HA 0.249 4.799 4.550 0.000 0.000 0.336 58 Y C -0.533 175.205 175.900 -0.271 0.000 0.960 58 Y CA -1.017 56.816 58.100 -0.446 0.000 1.134 58 Y CB 0.934 39.222 38.460 -0.287 0.000 1.166 58 Y HN 0.617 nan 8.280 nan 0.000 0.464 59 N N 4.828 123.061 118.700 -0.778 0.000 2.402 59 N HA 0.141 4.881 4.740 0.000 0.000 0.252 59 N C 0.457 175.352 175.510 -1.024 0.000 1.118 59 N CA 0.668 53.102 53.050 -1.027 0.000 0.945 59 N CB 1.495 39.561 38.487 -0.702 0.000 1.147 59 N HN 0.934 nan 8.380 nan 0.000 0.495 60 A N 4.343 126.739 122.820 -0.706 0.000 2.014 60 A HA -0.123 4.197 4.320 0.000 0.000 0.218 60 A C 1.719 179.135 177.584 -0.280 0.000 1.163 60 A CA 1.073 52.877 52.037 -0.388 0.000 0.652 60 A CB -0.149 18.829 19.000 -0.036 0.000 0.808 60 A HN 0.705 nan 8.150 nan 0.000 0.449 61 N N 0.122 118.643 118.700 -0.298 0.000 2.173 61 N HA -0.053 4.687 4.740 0.000 0.000 0.184 61 N C 1.465 176.855 175.510 -0.200 0.000 1.025 61 N CA 1.264 54.198 53.050 -0.195 0.000 0.852 61 N CB -0.090 38.300 38.487 -0.163 0.000 0.998 61 N HN 0.286 nan 8.380 nan 0.000 0.427 62 K N 0.903 121.141 120.400 -0.271 0.000 2.418 62 K HA 0.121 4.441 4.320 0.000 0.000 0.195 62 K C -0.251 176.212 176.600 -0.227 0.000 1.035 62 K CA 0.197 56.359 56.287 -0.209 0.000 1.003 62 K CB 0.259 32.650 32.500 -0.182 0.000 0.793 62 K HN 0.204 nan 8.250 nan 0.000 0.494 63 K N 1.690 121.857 120.400 -0.389 0.000 3.150 63 K HA -0.134 4.186 4.320 0.000 0.000 0.267 63 K C -0.406 176.029 176.600 -0.274 0.000 1.028 63 K CA 0.926 56.976 56.287 -0.395 0.000 0.753 63 K CB -2.199 30.275 32.500 -0.043 0.000 1.288 63 K HN 0.451 nan 8.250 nan 0.000 0.473 64 T N -2.874 111.436 114.554 -0.407 0.000 2.908 64 T HA 0.651 5.001 4.350 0.000 0.000 0.290 64 T C -0.163 174.407 174.700 -0.216 0.000 1.034 64 T CA -0.873 61.121 62.100 -0.176 0.000 1.010 64 T CB 2.320 71.127 68.868 -0.103 0.000 1.068 64 T HN 0.025 nan 8.240 nan 0.000 0.481 65 S N 1.180 116.821 115.700 -0.099 0.000 2.513 65 S HA 0.828 5.298 4.470 0.000 0.000 0.299 65 S C -1.059 173.316 174.600 -0.374 0.000 1.087 65 S CA -0.865 57.126 58.200 -0.349 0.000 1.012 65 S CB 0.655 63.707 63.200 -0.247 0.000 1.044 65 S HN 0.778 nan 8.310 nan 0.000 0.485 66 F N 0.288 119.841 119.950 -0.663 0.000 2.603 66 F HA 0.879 5.406 4.527 0.000 0.000 0.317 66 F C -1.752 173.625 175.800 -0.704 0.000 1.066 66 F CA -1.412 56.277 58.000 -0.519 0.000 0.941 66 F CB 0.789 39.646 39.000 -0.239 0.000 1.291 66 F HN 0.465 nan 8.300 nan 0.000 0.472 67 Y N 0.496 120.881 120.300 0.142 0.000 2.477 67 Y HA 0.624 5.174 4.550 -0.000 0.000 0.347 67 Y C -0.962 175.077 175.900 0.231 0.000 0.981 67 Y CA -0.968 57.117 58.100 -0.024 0.000 1.033 67 Y CB 2.409 40.703 38.460 -0.277 0.000 1.245 67 Y HN 0.737 nan 8.280 nan 0.000 0.455 68 N N 1.541 120.525 118.700 0.474 0.000 2.494 68 N HA 0.694 5.434 4.740 0.000 0.000 0.270 68 N C -1.954 173.849 175.510 0.488 0.000 1.285 68 N CA -0.763 52.553 53.050 0.442 0.000 0.812 68 N CB 2.401 41.077 38.487 0.315 0.000 1.557 68 N HN 0.437 nan 8.380 nan 0.000 0.487 69 I N 0.579 121.398 120.570 0.415 0.000 2.410 69 I HA 0.518 4.688 4.170 0.000 0.000 0.286 69 I C 0.268 176.608 176.117 0.372 0.000 1.009 69 I CA -0.777 60.734 61.300 0.352 0.000 1.111 69 I CB 1.851 40.004 38.000 0.254 0.000 1.262 69 I HN 0.521 nan 8.210 nan 0.000 0.443 70 G N 4.147 113.192 108.800 0.408 0.000 2.377 70 G HA2 0.525 4.485 3.960 0.000 0.000 0.299 70 G HA3 0.525 4.485 3.960 0.000 0.000 0.299 70 G C -0.985 174.070 174.900 0.259 0.000 1.150 70 G CA -0.224 45.136 45.100 0.434 0.000 0.847 70 G HN 0.670 nan 8.290 nan 0.000 0.501 71 E N 0.840 121.143 120.200 0.171 0.000 2.260 71 E HA 0.598 4.948 4.350 0.000 0.000 0.266 71 E C -0.198 176.428 176.600 0.045 0.000 0.887 71 E CA -0.719 55.732 56.400 0.085 0.000 0.777 71 E CB 1.633 31.373 29.700 0.066 0.000 1.205 71 E HN 0.731 nan 8.360 nan 0.000 0.414 72 G N 2.826 111.637 108.800 0.018 0.000 2.687 72 G HA2 0.389 4.349 3.960 0.000 0.000 0.291 72 G HA3 0.389 4.349 3.960 0.000 0.000 0.291 72 G C -1.362 173.539 174.900 0.003 0.000 1.420 72 G CA -0.667 44.452 45.100 0.032 0.000 0.796 72 G HN 0.251 nan 8.290 nan 0.000 0.485 73 K N 0.665 121.090 120.400 0.042 0.000 2.182 73 K HA 0.412 4.732 4.320 0.000 0.000 0.262 73 K C -0.074 176.580 176.600 0.090 0.000 0.957 73 K CA -0.623 55.682 56.287 0.032 0.000 0.842 73 K CB 2.329 34.846 32.500 0.027 0.000 1.099 73 K HN 0.345 nan 8.250 nan 0.000 0.438 74 L N 3.166 124.431 121.223 0.070 0.000 2.490 74 L HA -0.009 4.331 4.340 0.000 0.000 0.274 74 L C 1.167 178.105 176.870 0.113 0.000 1.201 74 L CA 0.257 55.180 54.840 0.138 0.000 0.869 74 L CB 0.304 42.432 42.059 0.115 0.000 1.123 74 L HN 0.377 nan 8.230 nan 0.000 0.484 75 E N 1.183 121.459 120.200 0.128 0.000 2.369 75 E HA 0.016 4.366 4.350 0.000 0.000 0.255 75 E C 1.026 177.668 176.600 0.070 0.000 1.172 75 E CA 0.188 56.637 56.400 0.082 0.000 0.932 75 E CB 0.884 30.626 29.700 0.070 0.000 1.040 75 E HN 0.658 nan 8.360 nan 0.000 0.454 76 S N -0.403 115.327 115.700 0.050 0.000 2.515 76 S HA -0.131 4.339 4.470 0.000 0.000 0.231 76 S C 1.665 176.291 174.600 0.043 0.000 0.987 76 S CA 1.080 59.306 58.200 0.042 0.000 0.936 76 S CB -0.191 63.027 63.200 0.031 0.000 0.766 76 S HN 0.442 nan 8.310 nan 0.000 0.528 77 S N 0.553 116.279 115.700 0.044 0.000 2.461 77 S HA 0.507 4.977 4.470 0.000 0.000 0.228 77 S C 1.293 175.920 174.600 0.045 0.000 1.005 77 S CA 0.419 58.641 58.200 0.037 0.000 0.942 77 S CB -0.468 62.749 63.200 0.028 0.000 0.776 77 S HN 1.206 nan 8.310 nan 0.000 0.514 78 G N 0.904 109.744 108.800 0.065 0.000 2.286 78 G HA2 0.132 4.092 3.960 0.000 0.000 0.118 78 G HA3 0.132 4.092 3.960 0.000 0.000 0.118 78 G C -1.610 173.358 174.900 0.113 0.000 1.267 78 G CA -0.525 44.622 45.100 0.078 0.000 1.171 78 G HN 0.249 nan 8.290 nan 0.000 0.465 79 L N 2.389 123.664 121.223 0.088 0.000 2.387 79 L HA 0.665 5.005 4.340 0.000 0.000 0.267 79 L C 0.365 177.261 176.870 0.043 0.000 1.197 79 L CA 0.567 55.464 54.840 0.095 0.000 1.070 79 L CB 0.021 42.063 42.059 -0.027 0.000 1.349 79 L HN 0.658 nan 8.230 nan 0.000 0.422 80 Q N 3.155 123.047 119.800 0.153 0.000 2.403 80 Q HA 0.498 4.838 4.340 0.000 0.000 0.267 80 Q C -1.961 174.169 176.000 0.217 0.000 0.991 80 Q CA -0.768 55.070 55.803 0.059 0.000 0.906 80 Q CB 2.049 30.797 28.738 0.016 0.000 1.422 80 Q HN 0.372 nan 8.270 nan 0.000 0.400 81 Y N -1.549 118.775 120.300 0.041 0.000 2.558 81 Y HA 0.620 5.170 4.550 -0.000 0.000 0.333 81 Y C -1.205 174.673 175.900 -0.036 0.000 1.125 81 Y CA -1.007 57.110 58.100 0.027 0.000 1.039 81 Y CB 1.721 40.226 38.460 0.075 0.000 1.331 81 Y HN 0.314 nan 8.280 nan 0.000 0.456 82 T N 2.722 117.326 114.554 0.082 0.000 2.767 82 T HA 0.763 5.113 4.350 0.000 0.000 0.284 82 T C -0.430 174.240 174.700 -0.050 0.000 0.973 82 T CA -0.365 61.710 62.100 -0.041 0.000 0.996 82 T CB 0.845 69.702 68.868 -0.017 0.000 0.927 82 T HN 0.890 nan 8.240 nan 0.000 0.456 83 A N 4.173 126.829 122.820 -0.274 0.000 2.331 83 A HA 0.651 4.971 4.320 0.000 0.000 0.320 83 A C 0.257 177.761 177.584 -0.132 0.000 1.138 83 A CA -1.007 50.873 52.037 -0.263 0.000 0.790 83 A CB 0.700 19.389 19.000 -0.520 0.000 1.206 83 A HN 0.854 nan 8.150 nan 0.000 0.470 84 K N 1.030 121.436 120.400 0.009 0.000 2.120 84 K HA 0.602 4.922 4.320 0.000 0.000 0.245 84 K C -0.989 175.742 176.600 0.218 0.000 1.024 84 K CA -0.233 56.093 56.287 0.065 0.000 0.906 84 K CB 0.529 33.020 32.500 -0.014 0.000 1.051 84 K HN 0.837 nan 8.250 nan 0.000 0.491 85 Y N -2.337 118.038 120.300 0.124 0.000 2.479 85 Y HA 0.430 4.980 4.550 0.000 0.000 0.338 85 Y C -1.298 174.685 175.900 0.139 0.000 1.055 85 Y CA -1.383 56.828 58.100 0.185 0.000 1.023 85 Y CB 1.296 39.944 38.460 0.312 0.000 1.287 85 Y HN 0.460 nan 8.280 nan 0.000 0.447 86 K N 1.690 122.245 120.400 0.258 0.000 2.154 86 K HA 0.551 4.871 4.320 0.000 0.000 0.264 86 K C -0.667 176.117 176.600 0.306 0.000 1.008 86 K CA -0.683 55.719 56.287 0.193 0.000 0.937 86 K CB 1.079 33.681 32.500 0.170 0.000 1.002 86 K HN 0.743 nan 8.250 nan 0.000 0.469 87 T N 1.600 116.288 114.554 0.224 0.000 2.794 87 T HA 0.433 4.783 4.350 0.000 0.000 0.280 87 T C -0.552 174.273 174.700 0.207 0.000 0.987 87 T CA -0.789 61.455 62.100 0.240 0.000 0.993 87 T CB 0.996 69.963 68.868 0.165 0.000 0.939 87 T HN 0.460 nan 8.240 nan 0.000 0.449 88 V N 0.696 120.766 119.914 0.259 0.000 3.160 88 V HA 0.855 4.975 4.120 0.000 0.000 0.310 88 V C -0.827 175.393 176.094 0.210 0.000 1.181 88 V CA -1.303 61.135 62.300 0.230 0.000 1.047 88 V CB 2.200 34.193 31.823 0.285 0.000 1.068 88 V HN 0.792 nan 8.190 nan 0.000 0.441 89 D N 0.894 121.355 120.400 0.102 0.000 2.506 89 D HA 0.248 4.888 4.640 0.000 0.000 0.272 89 D C 1.004 177.096 176.300 -0.347 0.000 1.214 89 D CA -0.131 53.854 54.000 -0.026 0.000 1.067 89 D CB 0.899 41.705 40.800 0.010 0.000 1.117 89 D HN 0.835 nan 8.370 nan 0.000 0.578 90 K N -0.733 119.299 120.400 -0.614 0.000 2.360 90 K HA -0.094 4.226 4.320 0.000 0.000 0.201 90 K C 0.834 177.377 176.600 -0.095 0.000 1.046 90 K CA 0.792 56.611 56.287 -0.781 0.000 0.945 90 K CB -0.097 32.142 32.500 -0.436 0.000 0.750 90 K HN 0.078 nan 8.250 nan 0.000 0.464 91 K N 1.101 121.484 120.400 -0.029 0.000 2.387 91 K HA 0.123 4.443 4.320 0.000 0.000 0.198 91 K C -0.211 176.426 176.600 0.062 0.000 1.022 91 K CA 0.095 56.403 56.287 0.035 0.000 1.128 91 K CB 0.508 33.019 32.500 0.018 0.000 0.853 91 K HN 0.242 nan 8.250 nan 0.000 0.523 92 K N -0.716 119.760 120.400 0.127 0.000 3.446 92 K HA -0.168 4.152 4.320 0.000 0.000 0.312 92 K C 0.030 176.690 176.600 0.099 0.000 1.329 92 K CA 0.742 57.117 56.287 0.147 0.000 0.935 92 K CB -1.983 30.554 32.500 0.063 0.000 1.281 92 K HN 0.297 nan 8.250 nan 0.000 0.457 93 A N 1.167 124.032 122.820 0.074 0.000 2.477 93 A HA 0.380 4.700 4.320 0.000 0.000 0.246 93 A C 0.607 178.238 177.584 0.079 0.000 1.078 93 A CA -0.220 51.853 52.037 0.061 0.000 0.770 93 A CB 0.560 19.587 19.000 0.045 0.000 1.011 93 A HN 0.107 nan 8.150 nan 0.000 0.494 94 V N 4.758 124.714 119.914 0.070 0.000 2.455 94 V HA 0.080 4.200 4.120 0.000 0.000 0.273 94 V C 1.139 177.272 176.094 0.066 0.000 1.045 94 V CA 0.184 62.532 62.300 0.079 0.000 0.976 94 V CB 0.605 32.467 31.823 0.066 0.000 0.993 94 V HN 0.875 nan 8.190 nan 0.000 0.475 95 L N 3.676 124.945 121.223 0.077 0.000 2.221 95 L HA 0.244 4.584 4.340 0.000 0.000 0.202 95 L C 0.762 177.658 176.870 0.043 0.000 1.074 95 L CA 0.919 55.795 54.840 0.059 0.000 0.795 95 L CB -0.048 42.052 42.059 0.069 0.000 0.960 95 L HN 0.509 nan 8.230 nan 0.000 0.458 96 K N 0.291 120.721 120.400 0.050 0.000 2.482 96 K HA 0.310 4.630 4.320 0.000 0.000 0.251 96 K C -0.833 175.781 176.600 0.024 0.000 0.936 96 K CA -0.693 55.609 56.287 0.024 0.000 0.791 96 K CB 2.608 35.112 32.500 0.007 0.000 1.213 96 K HN -0.176 nan 8.250 nan 0.000 0.428 97 E N 1.086 121.290 120.200 0.007 0.000 2.391 97 E HA 0.169 4.519 4.350 0.000 0.000 0.255 97 E C 0.030 176.608 176.600 -0.037 0.000 1.187 97 E CA -0.170 56.232 56.400 0.004 0.000 0.941 97 E CB 0.722 30.423 29.700 0.001 0.000 1.010 97 E HN 0.710 nan 8.360 nan 0.000 0.458 98 A N 1.651 124.450 122.820 -0.035 0.000 2.520 98 A HA 0.135 4.455 4.320 0.000 0.000 0.235 98 A C 0.114 177.639 177.584 -0.099 0.000 1.065 98 A CA 0.241 52.225 52.037 -0.088 0.000 0.764 98 A CB -0.065 18.916 19.000 -0.032 0.000 1.002 98 A HN 0.600 nan 8.150 nan 0.000 0.502 99 D N -0.572 119.740 120.400 -0.147 0.000 2.714 99 D HA 0.425 5.065 4.640 0.000 0.000 0.278 99 D C 0.267 176.516 176.300 -0.085 0.000 1.102 99 D CA -0.494 53.444 54.000 -0.102 0.000 1.108 99 D CB 0.464 41.202 40.800 -0.104 0.000 1.444 99 D HN 0.219 nan 8.370 nan 0.000 0.568 100 E N -0.964 119.201 120.200 -0.058 0.000 2.385 100 E HA -0.013 4.337 4.350 0.000 0.000 0.194 100 E C 1.349 177.927 176.600 -0.036 0.000 1.013 100 E CA 0.608 56.984 56.400 -0.040 0.000 0.866 100 E CB 0.128 29.812 29.700 -0.027 0.000 0.832 100 E HN 0.681 nan 8.360 nan 0.000 0.500 101 K N -0.427 119.946 120.400 -0.045 0.000 2.334 101 K HA 0.123 4.443 4.320 0.000 0.000 0.195 101 K C 0.534 177.122 176.600 -0.021 0.000 1.045 101 K CA 0.099 56.368 56.287 -0.028 0.000 1.004 101 K CB 0.406 32.891 32.500 -0.025 0.000 0.837 101 K HN -0.172 nan 8.250 nan 0.000 0.510 102 N N 2.071 120.736 118.700 -0.058 0.000 2.419 102 N HA 0.119 4.859 4.740 0.000 0.000 0.277 102 N C -0.985 174.544 175.510 0.031 0.000 1.006 102 N CA -0.005 53.029 53.050 -0.028 0.000 0.923 102 N CB 1.858 40.237 38.487 -0.180 0.000 1.140 102 N HN 0.369 nan 8.380 nan 0.000 0.488 103 S N 0.987 116.818 115.700 0.218 0.000 2.671 103 S HA 0.680 5.150 4.470 0.000 0.000 0.277 103 S C -1.377 173.434 174.600 0.351 0.000 1.165 103 S CA -0.875 57.486 58.200 0.268 0.000 0.822 103 S CB 1.560 64.809 63.200 0.082 0.000 1.150 103 S HN 0.509 nan 8.310 nan 0.000 0.479 104 Y N -1.473 118.919 120.300 0.154 0.000 2.524 104 Y HA 0.830 5.380 4.550 -0.000 0.000 0.347 104 Y C -0.911 174.981 175.900 -0.013 0.000 1.005 104 Y CA -0.954 57.156 58.100 0.016 0.000 1.025 104 Y CB 1.427 39.843 38.460 -0.075 0.000 1.275 104 Y HN 0.616 nan 8.280 nan 0.000 0.460 105 T N 5.110 119.683 114.554 0.031 0.000 2.772 105 T HA 0.474 4.824 4.350 0.000 0.000 0.288 105 T C -1.101 173.536 174.700 -0.104 0.000 0.994 105 T CA -0.465 61.586 62.100 -0.081 0.000 0.951 105 T CB 0.736 69.581 68.868 -0.038 0.000 0.933 105 T HN 0.781 nan 8.240 nan 0.000 0.447 106 L N 3.699 124.741 121.223 -0.303 0.000 2.307 106 L HA 0.665 5.005 4.340 0.000 0.000 0.284 106 L C -0.555 176.069 176.870 -0.410 0.000 1.023 106 L CA -0.229 54.383 54.840 -0.379 0.000 0.810 106 L CB 1.358 43.097 42.059 -0.532 0.000 1.231 106 L HN 0.556 nan 8.230 nan 0.000 0.423 107 T N 3.954 118.379 114.554 -0.214 0.000 2.812 107 T HA 0.386 4.736 4.350 0.000 0.000 0.282 107 T C -0.542 174.060 174.700 -0.163 0.000 0.990 107 T CA -0.394 61.613 62.100 -0.155 0.000 0.960 107 T CB 1.653 70.489 68.868 -0.054 0.000 0.948 107 T HN 0.271 nan 8.240 nan 0.000 0.438 108 V N 5.416 125.191 119.914 -0.233 0.000 2.408 108 V HA 0.222 4.341 4.120 0.000 0.000 0.267 108 V C 1.048 177.063 176.094 -0.131 0.000 1.047 108 V CA -0.167 61.967 62.300 -0.275 0.000 0.937 108 V CB 0.547 32.065 31.823 -0.508 0.000 0.999 108 V HN 0.853 nan 8.190 nan 0.000 0.472 109 L N 2.450 123.631 121.223 -0.070 0.000 2.408 109 L HA 0.366 4.706 4.340 0.000 0.000 0.215 109 L C 0.751 177.606 176.870 -0.025 0.000 1.081 109 L CA 0.560 55.389 54.840 -0.018 0.000 0.840 109 L CB 0.252 42.339 42.059 0.047 0.000 1.002 109 L HN 0.658 nan 8.230 nan 0.000 0.468 110 E N -0.175 119.998 120.200 -0.044 0.000 2.390 110 E HA 0.705 5.055 4.350 0.000 0.000 0.280 110 E C -1.807 174.769 176.600 -0.040 0.000 0.992 110 E CA -0.443 55.938 56.400 -0.031 0.000 0.790 110 E CB 2.203 31.888 29.700 -0.025 0.000 1.248 110 E HN 0.026 nan 8.360 nan 0.000 0.447 111 A N 2.885 125.710 122.820 0.009 0.000 2.491 111 A HA 0.661 4.981 4.320 0.000 0.000 0.293 111 A C -1.548 176.104 177.584 0.114 0.000 1.047 111 A CA -0.424 51.651 52.037 0.064 0.000 0.735 111 A CB 0.875 19.959 19.000 0.142 0.000 1.281 111 A HN 0.670 nan 8.150 nan 0.000 0.398 112 D N 0.144 120.633 120.400 0.147 0.000 2.846 112 D HA 0.404 5.044 4.640 0.000 0.000 0.273 112 D C -0.038 176.395 176.300 0.222 0.000 1.145 112 D CA -0.297 53.793 54.000 0.150 0.000 1.091 112 D CB 0.234 41.092 40.800 0.096 0.000 1.364 112 D HN 0.129 nan 8.370 nan 0.000 0.613 113 D N -1.126 119.378 120.400 0.174 0.000 2.264 113 D HA -0.074 4.566 4.640 0.000 0.000 0.208 113 D C 1.332 177.792 176.300 0.267 0.000 0.966 113 D CA 1.735 55.846 54.000 0.186 0.000 0.864 113 D CB 0.086 40.951 40.800 0.110 0.000 0.933 113 D HN 0.416 nan 8.370 nan 0.000 0.499 114 S N -1.790 114.057 115.700 0.244 0.000 2.549 114 S HA 0.236 4.706 4.470 0.000 0.000 0.225 114 S C 0.697 175.432 174.600 0.225 0.000 1.039 114 S CA -0.399 57.956 58.200 0.258 0.000 0.942 114 S CB 1.111 64.404 63.200 0.156 0.000 0.881 114 S HN -0.081 nan 8.310 nan 0.000 0.503 115 S N 0.156 115.999 115.700 0.238 0.000 2.607 115 S HA 0.892 5.362 4.470 0.000 0.000 0.273 115 S C -1.081 173.474 174.600 -0.074 0.000 1.148 115 S CA -0.400 57.875 58.200 0.124 0.000 0.833 115 S CB 1.831 65.064 63.200 0.056 0.000 1.130 115 S HN 0.882 nan 8.310 nan 0.000 0.470 116 A N 0.772 123.392 122.820 -0.333 0.000 2.606 116 A HA 0.844 5.164 4.320 0.000 0.000 0.293 116 A C -2.197 175.249 177.584 -0.231 0.000 1.082 116 A CA -0.579 51.228 52.037 -0.384 0.000 0.685 116 A CB 1.383 19.893 19.000 -0.817 0.000 1.284 116 A HN 0.751 nan 8.150 nan 0.000 0.408 117 L N 1.797 122.938 121.223 -0.136 0.000 2.349 117 L HA 0.790 5.130 4.340 0.000 0.000 0.278 117 L C -0.607 176.254 176.870 -0.015 0.000 0.996 117 L CA -0.484 54.338 54.840 -0.031 0.000 0.825 117 L CB 1.639 43.700 42.059 0.004 0.000 1.243 117 L HN 1.268 nan 8.230 nan 0.000 0.412 118 V N 1.651 121.589 119.914 0.039 0.000 2.962 118 V HA 0.653 4.773 4.120 0.000 0.000 0.313 118 V C -1.187 174.956 176.094 0.083 0.000 1.099 118 V CA -0.574 61.734 62.300 0.014 0.000 0.971 118 V CB 1.827 33.627 31.823 -0.039 0.000 1.028 118 V HN 0.948 nan 8.190 nan 0.000 0.430 119 H N 3.092 122.097 119.070 -0.109 0.000 2.495 119 H HA 0.715 5.271 4.556 -0.000 0.000 0.348 119 H C -1.789 173.400 175.328 -0.232 0.000 1.113 119 H CA -0.779 55.114 56.048 -0.258 0.000 1.195 119 H CB 1.948 31.460 29.762 -0.415 0.000 1.521 119 H HN 0.739 nan 8.280 nan 0.000 0.509 120 I N 4.742 124.782 120.570 -0.884 0.000 2.418 120 I HA 0.138 4.308 4.170 0.000 0.000 0.287 120 I C -0.363 175.351 176.117 -0.670 0.000 1.008 120 I CA -0.516 60.437 61.300 -0.579 0.000 1.104 120 I CB 1.524 39.289 38.000 -0.392 0.000 1.264 120 I HN 0.472 nan 8.210 nan 0.000 0.438 121 c N 7.664 126.070 118.600 -0.323 0.000 2.281 121 c HA 0.707 5.277 4.570 0.000 0.000 0.323 121 c C -0.048 174.022 174.090 -0.033 0.000 1.270 121 c CA -0.385 55.864 56.329 -0.133 0.000 1.559 121 c CB -0.039 42.481 42.510 0.016 0.000 2.239 121 c HN 0.575 nan 8.230 nan 0.000 0.488 122 V N 8.209 128.094 119.914 -0.048 0.000 2.407 122 V HA 0.595 4.715 4.120 0.000 0.000 0.278 122 V C 0.228 176.338 176.094 0.027 0.000 1.037 122 V CA -0.246 62.060 62.300 0.009 0.000 0.900 122 V CB 1.004 32.786 31.823 -0.069 0.000 0.983 122 V HN 0.872 nan 8.190 nan 0.000 0.459 123 R N 3.080 123.626 120.500 0.076 0.000 2.837 123 R HA 0.716 5.056 4.340 0.000 0.000 0.271 123 R C -1.034 175.309 176.300 0.071 0.000 0.993 123 R CA -0.876 55.257 56.100 0.055 0.000 0.931 123 R CB 2.834 33.161 30.300 0.046 0.000 1.206 123 R HN 0.754 nan 8.270 nan 0.000 0.474 124 E N 0.623 120.846 120.200 0.039 0.000 2.302 124 E HA 0.325 4.675 4.350 0.000 0.000 0.263 124 E C -0.060 176.547 176.600 0.012 0.000 0.897 124 E CA 0.068 56.485 56.400 0.028 0.000 0.809 124 E CB 1.382 31.095 29.700 0.021 0.000 1.270 124 E HN 0.787 nan 8.360 nan 0.000 0.410 125 G N 2.953 111.757 108.800 0.007 0.000 2.583 125 G HA2 -0.399 3.561 3.960 0.000 0.000 0.292 125 G HA3 -0.399 3.561 3.960 0.000 0.000 0.292 125 G C 0.800 175.703 174.900 0.004 0.000 1.203 125 G CA 0.491 45.592 45.100 0.002 0.000 0.987 125 G HN 0.962 nan 8.290 nan 0.000 0.554 126 S N 0.447 116.148 115.700 0.002 0.000 2.603 126 S HA 0.337 4.807 4.470 0.000 0.000 0.220 126 S C 0.641 175.243 174.600 0.004 0.000 0.967 126 S CA 1.241 59.442 58.200 0.003 0.000 0.920 126 S CB 0.203 63.403 63.200 0.001 0.000 0.773 126 S HN 0.586 nan 8.310 nan 0.000 0.529 127 K N 2.261 122.664 120.400 0.005 0.000 2.221 127 K HA 0.433 4.753 4.320 0.000 0.000 0.258 127 K C -1.458 175.147 176.600 0.007 0.000 0.944 127 K CA -0.493 55.797 56.287 0.004 0.000 0.823 127 K CB 1.240 33.741 32.500 0.000 0.000 1.113 127 K HN 0.077 nan 8.250 nan 0.000 0.431 128 D N 3.301 123.704 120.400 0.005 0.000 2.316 128 D HA 0.163 4.803 4.640 0.000 0.000 0.245 128 D C 1.127 177.424 176.300 -0.004 0.000 1.171 128 D CA -0.136 53.867 54.000 0.005 0.000 0.856 128 D CB 0.990 41.794 40.800 0.006 0.000 1.090 128 D HN 0.291 nan 8.370 nan 0.000 0.476 129 L N 0.931 122.149 121.223 -0.009 0.000 2.253 129 L HA 0.273 4.613 4.340 0.000 0.000 0.205 129 L C 1.291 178.137 176.870 -0.040 0.000 1.078 129 L CA 0.265 55.091 54.840 -0.023 0.000 0.805 129 L CB 0.194 42.238 42.059 -0.025 0.000 0.963 129 L HN 0.317 nan 8.230 nan 0.000 0.459 130 G N -0.606 108.162 108.800 -0.054 0.000 2.682 130 G HA2 0.440 4.400 3.960 0.000 0.000 0.300 130 G HA3 0.440 4.400 3.960 0.000 0.000 0.300 130 G C -2.210 172.632 174.900 -0.096 0.000 1.391 130 G CA -0.166 44.886 45.100 -0.081 0.000 0.990 130 G HN -0.077 nan 8.290 nan 0.000 0.501 131 D N 0.233 120.579 120.400 -0.089 0.000 2.620 131 D HA 0.547 5.187 4.640 0.000 0.000 0.252 131 D C -0.837 175.385 176.300 -0.129 0.000 1.207 131 D CA -0.235 53.698 54.000 -0.112 0.000 0.884 131 D CB 1.931 42.733 40.800 0.004 0.000 1.262 131 D HN 0.270 nan 8.370 nan 0.000 0.552 132 V N 4.151 123.900 119.914 -0.275 0.000 2.612 132 V HA 0.348 4.468 4.120 0.000 0.000 0.301 132 V C -0.952 175.028 176.094 -0.191 0.000 1.059 132 V CA -0.851 61.358 62.300 -0.152 0.000 0.886 132 V CB 1.144 32.877 31.823 -0.149 0.000 1.007 132 V HN 0.474 nan 8.190 nan 0.000 0.426 133 Y N 2.405 122.711 120.300 0.010 0.000 2.308 133 Y HA 0.614 5.164 4.550 0.000 0.000 0.329 133 Y C 0.949 177.001 175.900 0.253 0.000 1.111 133 Y CA -0.297 57.883 58.100 0.133 0.000 1.179 133 Y CB 1.906 40.485 38.460 0.198 0.000 1.201 133 Y HN 0.717 nan 8.280 nan 0.000 0.483 134 T N -0.285 114.513 114.554 0.407 0.000 2.928 134 T HA 0.617 4.967 4.350 0.000 0.000 0.296 134 T C -1.042 173.835 174.700 0.294 0.000 1.000 134 T CA -0.892 61.436 62.100 0.379 0.000 0.989 134 T CB 0.777 69.776 68.868 0.218 0.000 1.005 134 T HN 0.305 nan 8.240 nan 0.000 0.442 135 V N 4.608 124.696 119.914 0.290 0.000 2.546 135 V HA 0.503 4.623 4.120 0.000 0.000 0.284 135 V C 0.028 176.209 176.094 0.145 0.000 1.050 135 V CA -0.608 61.769 62.300 0.128 0.000 0.981 135 V CB 0.839 32.697 31.823 0.059 0.000 0.990 135 V HN 0.799 nan 8.190 nan 0.000 0.474 136 L N 4.659 125.891 121.223 0.016 0.000 2.354 136 L HA 0.869 5.209 4.340 0.000 0.000 0.269 136 L C 0.071 177.006 176.870 0.108 0.000 1.005 136 L CA -0.458 54.401 54.840 0.033 0.000 0.819 136 L CB 2.368 44.241 42.059 -0.309 0.000 1.311 136 L HN 0.775 nan 8.230 nan 0.000 0.423 137 T N -4.465 110.272 114.554 0.306 0.000 2.865 137 T HA 0.385 4.735 4.350 0.000 0.000 0.294 137 T C 0.322 175.240 174.700 0.362 0.000 1.119 137 T CA -0.702 61.584 62.100 0.310 0.000 1.007 137 T CB 1.641 70.617 68.868 0.179 0.000 1.225 137 T HN 0.491 nan 8.240 nan 0.000 0.515 138 H N 0.009 119.218 119.070 0.232 0.000 2.544 138 H HA 0.289 4.845 4.556 -0.000 0.000 0.269 138 H C 0.104 175.488 175.328 0.094 0.000 0.970 138 H CA 0.606 56.662 56.048 0.014 0.000 1.219 138 H CB 0.470 30.123 29.762 -0.182 0.000 1.421 138 H HN 0.508 nan 8.280 nan 0.000 0.555 139 Q N 0.253 120.110 119.800 0.095 0.000 2.413 139 Q HA 0.259 4.599 4.340 0.000 0.000 0.276 139 Q C -0.245 175.437 176.000 -0.529 0.000 1.099 139 Q CA -0.710 54.943 55.803 -0.251 0.000 0.814 139 Q CB 2.420 31.067 28.738 -0.152 0.000 1.379 139 Q HN -0.014 nan 8.270 nan 0.000 0.436 140 K N 1.748 121.522 120.400 -1.043 0.000 2.511 140 K HA -0.119 4.201 4.320 0.000 0.000 0.280 140 K C -0.665 175.779 176.600 -0.261 0.000 1.008 140 K CA 0.477 56.345 56.287 -0.698 0.000 1.050 140 K CB 0.166 32.306 32.500 -0.600 0.000 0.889 140 K HN 0.599 nan 8.250 nan 0.000 0.484 141 D N 0.646 120.977 120.400 -0.116 0.000 2.882 141 D HA -0.226 4.414 4.640 0.000 0.000 0.229 141 D C -0.356 175.927 176.300 -0.028 0.000 1.167 141 D CA 1.343 55.319 54.000 -0.040 0.000 0.759 141 D CB -1.246 39.538 40.800 -0.028 0.000 1.088 141 D HN 0.666 nan 8.370 nan 0.000 0.425 142 A N 0.241 123.044 122.820 -0.029 0.000 2.386 142 A HA 0.269 4.589 4.320 0.000 0.000 0.248 142 A C 0.816 178.425 177.584 0.042 0.000 1.082 142 A CA -0.113 51.926 52.037 0.004 0.000 0.789 142 A CB 0.637 19.646 19.000 0.016 0.000 1.025 142 A HN -0.007 nan 8.150 nan 0.000 0.490 143 E N 1.585 121.810 120.200 0.042 0.000 2.316 143 E HA 0.288 4.638 4.350 0.000 0.000 0.275 143 E C -2.296 174.340 176.600 0.060 0.000 1.029 143 E CA -1.635 54.797 56.400 0.055 0.000 0.871 143 E CB 0.044 29.764 29.700 0.035 0.000 1.022 143 E HN 0.351 nan 8.360 nan 0.000 0.418 144 P HA -0.011 nan 4.420 nan 0.000 0.271 144 P C -0.107 177.198 177.300 0.009 0.000 1.216 144 P CA -0.234 62.888 63.100 0.038 0.000 0.776 144 P CB 0.514 32.216 31.700 0.004 0.000 0.881 145 S N 1.451 117.160 115.700 0.014 0.000 2.576 145 S HA 0.237 4.707 4.470 0.000 0.000 0.272 145 S C 1.461 176.051 174.600 -0.016 0.000 1.352 145 S CA 0.058 58.264 58.200 0.009 0.000 1.021 145 S CB 0.397 63.613 63.200 0.026 0.000 0.887 145 S HN 0.506 nan 8.310 nan 0.000 0.542 146 A N 2.025 124.837 122.820 -0.012 0.000 1.933 146 A HA -0.098 4.222 4.320 0.000 0.000 0.218 146 A C 2.174 179.741 177.584 -0.028 0.000 1.175 146 A CA 1.767 53.789 52.037 -0.024 0.000 0.628 146 A CB -0.906 18.084 19.000 -0.016 0.000 0.814 146 A HN 0.986 nan 8.150 nan 0.000 0.444 147 K N -0.395 119.997 120.400 -0.015 0.000 2.097 147 K HA -0.090 4.230 4.320 0.000 0.000 0.206 147 K C 1.687 178.270 176.600 -0.028 0.000 1.049 147 K CA 1.649 57.928 56.287 -0.013 0.000 0.933 147 K CB -0.214 32.289 32.500 0.004 0.000 0.717 147 K HN 0.218 nan 8.250 nan 0.000 0.442 148 V N 1.437 121.330 119.914 -0.035 0.000 2.488 148 V HA -0.155 3.965 4.120 0.000 0.000 0.246 148 V C 1.995 178.031 176.094 -0.098 0.000 1.046 148 V CA 1.548 63.813 62.300 -0.058 0.000 1.053 148 V CB -0.273 31.516 31.823 -0.056 0.000 0.679 148 V HN 0.330 nan 8.190 nan 0.000 0.458 149 K N -0.116 120.220 120.400 -0.107 0.000 2.103 149 K HA -0.162 4.158 4.320 0.000 0.000 0.207 149 K C 2.431 178.962 176.600 -0.116 0.000 1.048 149 K CA 1.719 57.919 56.287 -0.145 0.000 0.930 149 K CB -0.305 32.117 32.500 -0.130 0.000 0.716 149 K HN 0.321 nan 8.250 nan 0.000 0.444 150 S N 0.585 116.239 115.700 -0.078 0.000 2.368 150 S HA -0.136 4.334 4.470 0.000 0.000 0.225 150 S C 2.051 176.616 174.600 -0.058 0.000 1.030 150 S CA 1.182 59.346 58.200 -0.060 0.000 0.999 150 S CB -0.181 62.995 63.200 -0.039 0.000 0.844 150 S HN 0.449 nan 8.310 nan 0.000 0.459 151 A N 0.980 123.766 122.820 -0.057 0.000 1.933 151 A HA -0.054 4.266 4.320 0.000 0.000 0.218 151 A C 2.276 179.825 177.584 -0.058 0.000 1.175 151 A CA 1.423 53.433 52.037 -0.045 0.000 0.628 151 A CB -0.844 18.135 19.000 -0.036 0.000 0.814 151 A HN 0.350 nan 8.150 nan 0.000 0.444 152 V N -0.297 119.557 119.914 -0.100 0.000 2.255 152 V HA -0.270 3.850 4.120 0.000 0.000 0.247 152 V C 2.760 178.796 176.094 -0.097 0.000 1.051 152 V CA 2.612 64.834 62.300 -0.130 0.000 1.018 152 V CB -1.377 30.291 31.823 -0.259 0.000 0.641 152 V HN 0.605 nan 8.190 nan 0.000 0.445 153 T N -0.845 113.655 114.554 -0.090 0.000 2.746 153 T HA -0.275 4.075 4.350 0.000 0.000 0.267 153 T C 1.941 176.610 174.700 -0.050 0.000 1.039 153 T CA 1.694 63.755 62.100 -0.065 0.000 1.142 153 T CB -0.299 68.533 68.868 -0.060 0.000 0.866 153 T HN 0.506 nan 8.240 nan 0.000 0.444 154 Q N 0.432 120.205 119.800 -0.044 0.000 2.181 154 Q HA -0.016 4.324 4.340 0.000 0.000 0.205 154 Q C 2.394 178.378 176.000 -0.026 0.000 0.980 154 Q CA 1.304 57.089 55.803 -0.030 0.000 0.862 154 Q CB -0.238 28.486 28.738 -0.023 0.000 0.905 154 Q HN 0.553 nan 8.270 nan 0.000 0.429 155 A N -0.422 122.376 122.820 -0.037 0.000 2.206 155 A HA 0.230 4.550 4.320 0.000 0.000 0.211 155 A C 1.432 178.980 177.584 -0.059 0.000 1.158 155 A CA 0.842 52.857 52.037 -0.037 0.000 0.761 155 A CB -0.300 18.667 19.000 -0.056 0.000 0.801 155 A HN 0.465 nan 8.150 nan 0.000 0.473 156 G N -1.572 107.195 108.800 -0.055 0.000 2.132 156 G HA2 -0.182 3.778 3.960 0.000 0.000 0.234 156 G HA3 -0.182 3.778 3.960 0.000 0.000 0.234 156 G C -0.030 174.833 174.900 -0.062 0.000 0.989 156 G CA 0.345 45.416 45.100 -0.047 0.000 0.676 156 G HN 0.456 nan 8.290 nan 0.000 0.522 157 L N -0.954 120.223 121.223 -0.076 0.000 2.304 157 L HA 0.706 5.046 4.340 0.000 0.000 0.268 157 L C 0.459 177.327 176.870 -0.004 0.000 1.010 157 L CA -1.136 53.675 54.840 -0.049 0.000 0.813 157 L CB 1.435 43.455 42.059 -0.064 0.000 1.315 157 L HN 0.092 nan 8.230 nan 0.000 0.445 158 Q N 0.769 120.599 119.800 0.050 0.000 2.341 158 Q HA 0.207 4.547 4.340 0.000 0.000 0.268 158 Q C 0.339 176.393 176.000 0.090 0.000 1.013 158 Q CA -0.598 55.226 55.803 0.035 0.000 0.798 158 Q CB 2.570 31.322 28.738 0.023 0.000 1.253 158 Q HN 0.430 nan 8.270 nan 0.000 0.457 159 L N 2.805 123.977 121.223 -0.084 0.000 2.191 159 L HA -0.184 4.156 4.340 0.000 0.000 0.212 159 L C 1.999 178.834 176.870 -0.058 0.000 1.103 159 L CA 2.269 56.947 54.840 -0.271 0.000 0.769 159 L CB -0.306 41.493 42.059 -0.433 0.000 0.908 159 L HN 0.739 nan 8.230 nan 0.000 0.438 160 S N -2.015 113.683 115.700 -0.004 0.000 2.474 160 S HA -0.182 4.288 4.470 0.000 0.000 0.235 160 S C 1.755 176.405 174.600 0.082 0.000 0.997 160 S CA 0.818 59.037 58.200 0.031 0.000 0.949 160 S CB -0.483 62.723 63.200 0.010 0.000 0.766 160 S HN 0.669 nan 8.310 nan 0.000 0.517 161 Q N -0.360 119.520 119.800 0.133 0.000 2.432 161 Q HA 0.247 4.587 4.340 0.000 0.000 0.205 161 Q C -0.501 175.561 176.000 0.104 0.000 0.945 161 Q CA 0.083 55.945 55.803 0.098 0.000 0.924 161 Q CB 0.021 28.792 28.738 0.056 0.000 1.016 161 Q HN 0.522 nan 8.270 nan 0.000 0.503 162 F N 0.256 120.168 119.950 -0.063 0.000 2.444 162 F HA 0.043 4.570 4.527 0.000 0.000 0.331 162 F C 0.501 176.197 175.800 -0.173 0.000 1.167 162 F CA -0.751 57.193 58.000 -0.094 0.000 1.262 162 F CB 0.435 39.429 39.000 -0.011 0.000 1.196 162 F HN -0.307 nan 8.300 nan 0.000 0.583 163 V N 2.061 121.791 119.914 -0.306 0.000 2.432 163 V HA 0.394 4.514 4.120 0.000 0.000 0.271 163 V C 0.620 176.540 176.094 -0.291 0.000 1.046 163 V CA -0.794 61.235 62.300 -0.451 0.000 0.945 163 V CB 0.677 31.931 31.823 -0.947 0.000 0.992 163 V HN 0.865 nan 8.190 nan 0.000 0.471 164 G N 2.578 111.312 108.800 -0.110 0.000 2.380 164 G HA2 0.358 4.318 3.960 0.000 0.000 0.262 164 G HA3 0.358 4.318 3.960 0.000 0.000 0.262 164 G C 0.992 175.837 174.900 -0.091 0.000 1.243 164 G CA 0.357 45.346 45.100 -0.185 0.000 0.865 164 G HN 0.883 nan 8.290 nan 0.000 0.513 165 T N -0.056 114.471 114.554 -0.046 0.000 3.088 165 T HA -0.022 4.328 4.350 0.000 0.000 0.259 165 T C 1.886 176.631 174.700 0.074 0.000 1.122 165 T CA 0.882 63.051 62.100 0.116 0.000 1.095 165 T CB 0.008 69.018 68.868 0.237 0.000 0.930 165 T HN 0.532 nan 8.240 nan 0.000 0.508 166 K N 1.307 121.711 120.400 0.006 0.000 2.063 166 K HA -0.159 4.161 4.320 0.000 0.000 0.208 166 K C 0.960 177.577 176.600 0.027 0.000 1.048 166 K CA 1.781 58.079 56.287 0.018 0.000 0.928 166 K CB -0.270 32.225 32.500 -0.008 0.000 0.713 166 K HN 0.208 nan 8.250 nan 0.000 0.442 167 D N 0.712 121.125 120.400 0.021 0.000 2.363 167 D HA -0.011 4.629 4.640 0.000 0.000 0.226 167 D C 1.266 177.591 176.300 0.041 0.000 1.020 167 D CA 0.393 54.408 54.000 0.026 0.000 0.892 167 D CB 0.199 41.009 40.800 0.018 0.000 0.900 167 D HN 0.287 nan 8.370 nan 0.000 0.531 168 L N -0.708 120.553 121.223 0.063 0.000 2.558 168 L HA 0.180 4.520 4.340 0.000 0.000 0.225 168 L C 1.256 178.178 176.870 0.088 0.000 1.128 168 L CA 0.144 55.035 54.840 0.085 0.000 0.868 168 L CB -0.128 42.011 42.059 0.134 0.000 1.006 168 L HN 0.045 nan 8.230 nan 0.000 0.454 169 G N 0.421 109.255 108.800 0.057 0.000 2.272 169 G HA2 -0.266 3.694 3.960 0.000 0.000 0.280 169 G HA3 -0.266 3.694 3.960 0.000 0.000 0.280 169 G C 0.279 175.174 174.900 -0.010 0.000 1.067 169 G CA -0.090 45.032 45.100 0.037 0.000 0.902 169 G HN 0.324 nan 8.290 nan 0.000 0.500 170 c N 0.535 119.089 118.600 -0.077 0.000 2.597 170 c HA 0.407 4.977 4.570 0.000 0.000 0.412 170 c C 0.638 174.308 174.090 -0.701 0.000 1.348 170 c CA -0.133 55.968 56.329 -0.381 0.000 1.769 170 c CB 0.597 42.908 42.510 -0.332 0.000 2.641 170 c HN 0.614 nan 8.230 nan 0.000 0.612 171 Q N 1.635 120.633 119.800 -1.336 0.000 2.353 171 Q HA 0.510 4.850 4.340 0.000 0.000 0.268 171 Q C -1.212 174.295 176.000 -0.820 0.000 1.045 171 Q CA -0.389 54.865 55.803 -0.915 0.000 0.811 171 Q CB 1.937 30.197 28.738 -0.797 0.000 1.305 171 Q HN 0.724 nan 8.270 nan 0.000 0.447 172 Y N 0.056 120.261 120.300 -0.159 0.000 2.528 172 Y HA 0.332 4.882 4.550 0.000 0.000 0.335 172 Y C 0.156 175.877 175.900 -0.298 0.000 1.093 172 Y CA -1.059 56.896 58.100 -0.242 0.000 1.134 172 Y CB 1.429 39.862 38.460 -0.044 0.000 1.253 172 Y HN 0.412 nan 8.280 nan 0.000 0.478 173 D N 0.967 121.123 120.400 -0.406 0.000 2.432 173 D HA 0.167 4.807 4.640 0.000 0.000 0.265 173 D C -0.245 176.034 176.300 -0.035 0.000 1.160 173 D CA -0.172 53.746 54.000 -0.136 0.000 0.911 173 D CB 0.373 41.163 40.800 -0.017 0.000 1.052 173 D HN 0.520 nan 8.370 nan 0.000 0.508 174 D N 1.789 122.204 120.400 0.025 0.000 2.312 174 D HA -0.106 4.534 4.640 0.000 0.000 0.211 174 D C 1.421 177.743 176.300 0.037 0.000 0.964 174 D CA 0.724 54.742 54.000 0.030 0.000 0.877 174 D CB 0.578 41.408 40.800 0.049 0.000 0.924 174 D HN 0.416 nan 8.370 nan 0.000 0.515 175 Q N -0.307 119.530 119.800 0.063 0.000 2.079 175 Q HA -0.046 4.294 4.340 0.000 0.000 0.200 175 Q C 1.836 177.883 176.000 0.078 0.000 0.974 175 Q CA 0.527 56.364 55.803 0.057 0.000 0.840 175 Q CB -0.546 28.231 28.738 0.064 0.000 0.898 175 Q HN 0.328 nan 8.270 nan 0.000 0.430 176 F N 1.013 120.975 119.950 0.019 0.000 2.126 176 F HA -0.220 4.307 4.527 -0.000 0.000 0.299 176 F C 1.960 177.792 175.800 0.053 0.000 1.096 176 F CA 1.891 59.927 58.000 0.060 0.000 1.255 176 F CB -0.326 38.783 39.000 0.182 0.000 0.997 176 F HN 0.186 nan 8.300 nan 0.000 0.479 177 T N -2.669 111.933 114.554 0.081 0.000 3.100 177 T HA 0.127 4.477 4.350 0.000 0.000 0.253 177 T C 0.951 175.589 174.700 -0.103 0.000 1.118 177 T CA 0.271 62.358 62.100 -0.023 0.000 1.058 177 T CB -0.540 68.337 68.868 0.015 0.000 0.953 177 T HN 0.074 nan 8.240 nan 0.000 0.515 178 S N 1.969 117.616 115.700 -0.088 0.000 2.499 178 S HA 0.602 5.072 4.470 0.000 0.000 0.275 178 S C -0.485 174.051 174.600 -0.108 0.000 1.257 178 S CA -0.575 57.572 58.200 -0.088 0.000 1.050 178 S CB 0.079 63.243 63.200 -0.060 0.000 0.937 178 S HN 0.450 nan 8.310 nan 0.000 0.490 179 L N 0.000 121.163 121.223 -0.100 0.000 2.949 179 L HA 0.000 4.340 4.340 0.000 0.000 0.249 179 L CA 0.000 54.782 54.840 -0.096 0.000 0.813 179 L CB 0.000 42.000 42.059 -0.099 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502