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 2xsh_1_J DATA FIRST_RESID 9 DATA SEQUENCE FKTFEWPSKA AGLELQNEIE QFYYREAQLL DHRAYEAWFA LLDKDIHYFM DATA SEQUENCE PLRTNRMIRE GELEYSGDQD LAHFDETHET MYGRIRKVTS DVGWAENPPS DATA SEQUENCE RTRHLVSNVI VKETATPDTF EVNSAFILYR NRLERQVDIF AGERRDVLRR DATA SEQUENCE ADNNLGFSIA KRTILLDAST LLSNNLSMFF 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 9 F HA 0.000 nan 4.527 nan 0.000 0.279 9 F C 0.000 175.767 175.800 -0.054 0.000 0.967 9 F CA 0.000 57.896 58.000 -0.173 0.000 1.383 9 F CB 0.000 38.707 39.000 -0.488 0.000 1.145 10 K N 0.388 120.863 120.400 0.124 0.000 2.179 10 K HA 0.607 4.927 4.320 -0.000 0.000 0.238 10 K C 0.094 176.773 176.600 0.132 0.000 1.033 10 K CA -0.634 55.712 56.287 0.098 0.000 0.926 10 K CB 0.473 32.990 32.500 0.028 0.000 1.151 10 K HN 0.383 nan 8.250 nan 0.000 0.492 11 T N 1.569 116.184 114.554 0.102 0.000 2.891 11 T HA -0.091 4.259 4.350 -0.000 0.000 0.296 11 T C -0.096 174.685 174.700 0.135 0.000 1.025 11 T CA 0.261 62.441 62.100 0.133 0.000 1.149 11 T CB -0.233 68.675 68.868 0.067 0.000 1.007 11 T HN 0.269 nan 8.240 nan 0.000 0.528 12 F N 3.008 123.024 119.950 0.110 0.000 2.578 12 F HA 0.069 4.596 4.527 -0.000 0.000 0.381 12 F C 0.992 176.799 175.800 0.011 0.000 1.069 12 F CA -0.536 57.532 58.000 0.114 0.000 1.231 12 F CB 0.179 39.298 39.000 0.197 0.000 1.086 12 F HN 0.571 nan 8.300 nan 0.000 0.564 13 E N 7.702 127.461 120.200 -0.735 0.000 1.852 13 E HA -0.006 4.344 4.350 -0.000 0.000 0.276 13 E C -0.906 175.264 176.600 -0.717 0.000 1.163 13 E CA -0.386 55.586 56.400 -0.713 0.000 1.117 13 E CB -0.180 29.218 29.700 -0.504 0.000 1.124 13 E HN 0.552 nan 8.360 nan 0.000 0.458 14 W N 3.135 124.270 121.300 -0.274 0.000 2.293 14 W HA 0.136 4.796 4.660 -0.000 0.000 0.342 14 W C -2.153 174.344 176.519 -0.037 0.000 1.274 14 W CA -2.360 54.970 57.345 -0.024 0.000 1.290 14 W CB -0.465 29.094 29.460 0.166 0.000 1.176 14 W HN 0.168 nan 8.180 nan 0.000 0.570 15 P HA -0.011 nan 4.420 nan 0.000 0.268 15 P C 0.616 178.072 177.300 0.261 0.000 1.204 15 P CA 0.142 63.342 63.100 0.168 0.000 0.768 15 P CB 1.364 33.162 31.700 0.163 0.000 0.842 16 S N 1.797 117.595 115.700 0.163 0.000 2.368 16 S HA -0.199 4.271 4.470 -0.000 0.000 0.226 16 S C 0.998 175.699 174.600 0.168 0.000 1.044 16 S CA 1.406 59.712 58.200 0.177 0.000 1.062 16 S CB -0.358 62.896 63.200 0.091 0.000 0.931 16 S HN 0.559 nan 8.310 nan 0.000 0.440 17 K N 1.608 122.082 120.400 0.123 0.000 2.248 17 K HA 0.504 4.824 4.320 -0.000 0.000 0.281 17 K C -0.288 176.378 176.600 0.110 0.000 1.054 17 K CA -0.434 55.913 56.287 0.100 0.000 0.903 17 K CB 0.810 33.355 32.500 0.074 0.000 1.077 17 K HN 0.223 nan 8.250 nan 0.000 0.474 18 A N 3.204 126.078 122.820 0.091 0.000 2.406 18 A HA 0.433 4.753 4.320 -0.000 0.000 0.243 18 A C 0.037 177.663 177.584 0.070 0.000 1.082 18 A CA -0.040 52.046 52.037 0.081 0.000 0.786 18 A CB 0.313 19.338 19.000 0.042 0.000 1.029 18 A HN 0.920 nan 8.150 nan 0.000 0.495 19 A N 0.836 123.696 122.820 0.066 0.000 2.448 19 A HA 0.513 4.833 4.320 -0.000 0.000 0.239 19 A C 1.010 178.606 177.584 0.020 0.000 1.080 19 A CA 0.240 52.302 52.037 0.043 0.000 0.779 19 A CB -0.435 18.571 19.000 0.010 0.000 1.026 19 A HN 1.857 nan 8.150 nan 0.000 0.499 20 G N -0.688 108.120 108.800 0.014 0.000 2.544 20 G HA2 0.366 4.326 3.960 -0.000 0.000 0.242 20 G HA3 0.366 4.326 3.960 -0.000 0.000 0.242 20 G C 0.840 175.735 174.900 -0.007 0.000 1.247 20 G CA -0.429 44.676 45.100 0.009 0.000 0.840 20 G HN 0.724 nan 8.290 nan 0.000 0.578 21 L N 0.682 121.905 121.223 0.000 0.000 2.081 21 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 21 L C 2.833 179.698 176.870 -0.008 0.000 1.080 21 L CA 1.658 56.497 54.840 -0.002 0.000 0.754 21 L CB -0.281 41.782 42.059 0.006 0.000 0.893 21 L HN 0.614 nan 8.230 nan 0.000 0.433 22 E N -0.147 120.050 120.200 -0.005 0.000 2.046 22 E HA -0.220 4.130 4.350 -0.000 0.000 0.190 22 E C 1.972 178.559 176.600 -0.022 0.000 0.982 22 E CA 0.901 57.299 56.400 -0.004 0.000 0.800 22 E CB -0.279 29.425 29.700 0.006 0.000 0.756 22 E HN 0.225 nan 8.360 nan 0.000 0.449 23 L N 0.977 122.172 121.223 -0.047 0.000 2.046 23 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 23 L C 2.343 179.118 176.870 -0.158 0.000 1.077 23 L CA 1.798 56.566 54.840 -0.120 0.000 0.747 23 L CB -0.447 41.503 42.059 -0.181 0.000 0.896 23 L HN 0.043 nan 8.230 nan 0.000 0.432 24 Q N -0.148 119.588 119.800 -0.108 0.000 2.096 24 Q HA -0.267 4.073 4.340 -0.000 0.000 0.204 24 Q C 2.129 178.074 176.000 -0.093 0.000 0.982 24 Q CA 2.270 58.015 55.803 -0.096 0.000 0.850 24 Q CB -0.454 28.256 28.738 -0.047 0.000 0.901 24 Q HN 0.633 nan 8.270 nan 0.000 0.422 25 N N -0.254 118.412 118.700 -0.057 0.000 2.084 25 N HA -0.150 4.590 4.740 -0.000 0.000 0.190 25 N C 1.373 176.847 175.510 -0.060 0.000 1.030 25 N CA 1.704 54.730 53.050 -0.039 0.000 0.849 25 N CB -0.036 38.451 38.487 -0.001 0.000 1.012 25 N HN 0.372 nan 8.380 nan 0.000 0.423 26 E N -0.125 120.053 120.200 -0.037 0.000 2.058 26 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 26 E C 2.034 178.583 176.600 -0.084 0.000 0.997 26 E CA 1.121 57.542 56.400 0.034 0.000 0.801 26 E CB -0.129 29.666 29.700 0.159 0.000 0.746 26 E HN 0.436 nan 8.360 nan 0.000 0.450 27 I N 1.091 121.476 120.570 -0.308 0.000 2.226 27 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 27 I C 2.274 178.150 176.117 -0.401 0.000 1.100 27 I CA 1.173 62.125 61.300 -0.580 0.000 1.374 27 I CB -0.229 37.392 38.000 -0.632 0.000 1.057 27 I HN 0.131 nan 8.210 nan 0.000 0.413 28 E N 0.327 120.345 120.200 -0.303 0.000 2.058 28 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 28 E C 2.247 178.370 176.600 -0.794 0.000 0.997 28 E CA 1.098 57.203 56.400 -0.491 0.000 0.801 28 E CB -0.064 29.382 29.700 -0.424 0.000 0.746 28 E HN 0.428 nan 8.360 nan 0.000 0.450 29 Q N -0.087 119.475 119.800 -0.397 0.000 2.124 29 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 29 Q C 2.047 178.015 176.000 -0.053 0.000 0.977 29 Q CA 1.023 56.737 55.803 -0.148 0.000 0.850 29 Q CB -0.424 28.329 28.738 0.024 0.000 0.901 29 Q HN 0.319 nan 8.270 nan 0.000 0.429 30 F N 0.433 120.262 119.950 -0.201 0.000 2.095 30 F HA -0.285 4.242 4.527 -0.000 0.000 0.298 30 F C 1.834 177.562 175.800 -0.119 0.000 1.104 30 F CA 1.372 59.272 58.000 -0.166 0.000 1.232 30 F CB -0.370 38.434 39.000 -0.327 0.000 0.987 30 F HN -0.010 nan 8.300 nan 0.000 0.475 31 Y N -0.677 119.505 120.300 -0.197 0.000 2.242 31 Y HA -0.207 4.343 4.550 0.000 0.000 0.291 31 Y C 2.360 178.235 175.900 -0.043 0.000 1.137 31 Y CA 1.278 59.267 58.100 -0.186 0.000 1.181 31 Y CB -1.327 37.102 38.460 -0.051 0.000 0.989 31 Y HN 0.125 nan 8.280 nan 0.000 0.527 32 Y N -0.220 120.131 120.300 0.085 0.000 2.242 32 Y HA -0.160 4.390 4.550 -0.000 0.000 0.291 32 Y C 2.374 178.263 175.900 -0.019 0.000 1.137 32 Y CA 0.742 58.866 58.100 0.040 0.000 1.181 32 Y CB -0.941 37.548 38.460 0.048 0.000 0.989 32 Y HN 0.069 nan 8.280 nan 0.000 0.527 33 R N -0.022 120.528 120.500 0.083 0.000 2.073 33 R HA -0.122 4.218 4.340 -0.000 0.000 0.229 33 R C 2.219 178.475 176.300 -0.074 0.000 1.120 33 R CA 1.168 57.266 56.100 -0.004 0.000 0.967 33 R CB -0.338 29.945 30.300 -0.029 0.000 0.862 33 R HN 0.376 nan 8.270 nan 0.000 0.436 34 E N 1.071 121.147 120.200 -0.206 0.000 2.058 34 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 34 E C 1.944 178.490 176.600 -0.090 0.000 0.997 34 E CA 1.443 57.753 56.400 -0.151 0.000 0.801 34 E CB -0.055 29.505 29.700 -0.233 0.000 0.746 34 E HN 0.360 nan 8.360 nan 0.000 0.450 35 A N 1.003 123.772 122.820 -0.086 0.000 1.908 35 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 35 A C 2.155 179.669 177.584 -0.116 0.000 1.181 35 A CA 1.441 53.378 52.037 -0.166 0.000 0.627 35 A CB -0.505 18.501 19.000 0.010 0.000 0.818 35 A HN 0.281 nan 8.150 nan 0.000 0.445 36 Q N -0.313 119.482 119.800 -0.009 0.000 2.096 36 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 36 Q C 2.220 178.257 176.000 0.062 0.000 0.982 36 Q CA 1.353 57.200 55.803 0.074 0.000 0.850 36 Q CB -0.458 28.323 28.738 0.071 0.000 0.901 36 Q HN 0.748 nan 8.270 nan 0.000 0.422 37 L N 0.091 121.303 121.223 -0.018 0.000 1.970 37 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 37 L C 2.544 179.303 176.870 -0.186 0.000 1.071 37 L CA 1.136 55.949 54.840 -0.045 0.000 0.751 37 L CB -0.701 41.380 42.059 0.037 0.000 0.889 37 L HN 0.213 nan 8.230 nan 0.000 0.432 38 L N -0.381 120.651 121.223 -0.318 0.000 2.012 38 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 38 L C 2.088 178.770 176.870 -0.313 0.000 1.073 38 L CA 1.256 55.811 54.840 -0.475 0.000 0.748 38 L CB -0.656 40.950 42.059 -0.754 0.000 0.891 38 L HN 0.326 nan 8.230 nan 0.000 0.431 39 D N -1.613 118.659 120.400 -0.213 0.000 2.348 39 D HA -0.108 4.532 4.640 -0.000 0.000 0.216 39 D C 1.489 177.562 176.300 -0.377 0.000 0.970 39 D CA 1.004 54.890 54.000 -0.191 0.000 0.889 39 D CB -0.004 40.717 40.800 -0.132 0.000 0.912 39 D HN 0.437 nan 8.370 nan 0.000 0.524 40 H N -0.330 118.645 119.070 -0.160 0.000 2.674 40 H HA 0.284 4.840 4.556 -0.000 0.000 0.274 40 H C 0.153 175.346 175.328 -0.226 0.000 1.121 40 H CA -0.091 55.872 56.048 -0.142 0.000 1.132 40 H CB 0.734 30.436 29.762 -0.100 0.000 1.606 40 H HN -0.001 nan 8.280 nan 0.000 0.558 41 R N -0.016 120.269 120.500 -0.358 0.000 3.651 41 R HA -0.146 4.194 4.340 -0.000 0.000 0.292 41 R C 0.225 176.140 176.300 -0.642 0.000 1.161 41 R CA 0.533 56.163 56.100 -0.783 0.000 0.787 41 R CB -1.966 28.134 30.300 -0.332 0.000 1.249 41 R HN 0.260 nan 8.270 nan 0.000 0.476 42 A N 0.374 122.954 122.820 -0.399 0.000 3.037 42 A HA 0.273 4.593 4.320 -0.000 0.000 0.272 42 A C 0.754 178.280 177.584 -0.097 0.000 1.723 42 A CA -0.285 51.656 52.037 -0.160 0.000 1.413 42 A CB -0.444 18.523 19.000 -0.053 0.000 1.112 42 A HN 0.453 nan 8.150 nan 0.000 0.606 43 Y N 0.019 120.354 120.300 0.059 0.000 2.220 43 Y HA -0.156 4.394 4.550 -0.000 0.000 0.291 43 Y C 2.422 178.412 175.900 0.150 0.000 1.129 43 Y CA 1.635 59.771 58.100 0.061 0.000 1.161 43 Y CB 0.123 38.578 38.460 -0.007 0.000 0.997 43 Y HN 0.632 nan 8.280 nan 0.000 0.522 44 E N 0.343 120.702 120.200 0.264 0.000 2.106 44 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 44 E C 2.226 178.963 176.600 0.229 0.000 0.984 44 E CA 1.077 57.619 56.400 0.236 0.000 0.806 44 E CB -0.205 29.595 29.700 0.166 0.000 0.750 44 E HN 0.373 nan 8.360 nan 0.000 0.458 45 A N -0.215 122.706 122.820 0.169 0.000 1.930 45 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 45 A C 1.988 179.656 177.584 0.140 0.000 1.175 45 A CA 1.348 53.459 52.037 0.124 0.000 0.627 45 A CB -1.065 17.984 19.000 0.081 0.000 0.815 45 A HN 0.623 nan 8.150 nan 0.000 0.443 46 W N -0.530 120.776 121.300 0.010 0.000 2.388 46 W HA -0.130 4.530 4.660 0.000 0.000 0.294 46 W C 1.665 178.198 176.519 0.022 0.000 1.212 46 W CA 1.485 58.819 57.345 -0.018 0.000 1.271 46 W CB -0.407 29.005 29.460 -0.081 0.000 1.126 46 W HN 0.337 nan 8.180 nan 0.000 0.535 47 F N 1.438 121.323 119.950 -0.109 0.000 2.269 47 F HA -0.080 4.447 4.527 -0.000 0.000 0.301 47 F C 2.118 177.768 175.800 -0.251 0.000 1.082 47 F CA 1.877 59.696 58.000 -0.302 0.000 1.360 47 F CB -0.721 38.237 39.000 -0.070 0.000 1.041 47 F HN -0.075 nan 8.300 nan 0.000 0.512 48 A N 0.049 122.757 122.820 -0.187 0.000 2.119 48 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 48 A C 2.098 179.541 177.584 -0.236 0.000 1.153 48 A CA 1.114 53.033 52.037 -0.197 0.000 0.692 48 A CB -0.975 18.000 19.000 -0.041 0.000 0.799 48 A HN 0.487 nan 8.150 nan 0.000 0.458 49 L N -0.571 120.471 121.223 -0.302 0.000 2.395 49 L HA 0.106 4.446 4.340 -0.000 0.000 0.218 49 L C 0.173 176.891 176.870 -0.253 0.000 1.130 49 L CA 0.014 54.729 54.840 -0.208 0.000 0.826 49 L CB -0.397 41.556 42.059 -0.176 0.000 0.941 49 L HN 0.256 nan 8.230 nan 0.000 0.451 50 L N 0.743 121.700 121.223 -0.443 0.000 2.281 50 L HA 0.201 4.541 4.340 -0.000 0.000 0.285 50 L C -0.229 176.512 176.870 -0.215 0.000 1.074 50 L CA -0.473 54.157 54.840 -0.351 0.000 0.817 50 L CB 0.535 42.281 42.059 -0.522 0.000 1.168 50 L HN -0.005 nan 8.230 nan 0.000 0.434 51 D N 2.848 123.188 120.400 -0.100 0.000 2.344 51 D HA 0.068 4.708 4.640 -0.000 0.000 0.244 51 D C 0.968 177.216 176.300 -0.087 0.000 1.134 51 D CA -0.370 53.573 54.000 -0.095 0.000 0.930 51 D CB 1.192 41.956 40.800 -0.059 0.000 1.175 51 D HN 0.333 nan 8.370 nan 0.000 0.437 52 K N 0.753 121.015 120.400 -0.230 0.000 2.209 52 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 52 K C 0.752 177.295 176.600 -0.095 0.000 1.048 52 K CA 0.925 56.996 56.287 -0.360 0.000 0.940 52 K CB -0.096 32.190 32.500 -0.357 0.000 0.729 52 K HN 0.486 nan 8.250 nan 0.000 0.451 53 D N 0.375 120.757 120.400 -0.030 0.000 2.358 53 D HA -0.006 4.634 4.640 -0.000 0.000 0.224 53 D C 0.480 176.839 176.300 0.098 0.000 1.123 53 D CA -0.586 53.433 54.000 0.032 0.000 0.833 53 D CB -0.722 40.084 40.800 0.009 0.000 0.946 53 D HN -0.014 nan 8.370 nan 0.000 0.505 54 I N 1.680 122.326 120.570 0.127 0.000 2.826 54 I HA -0.014 4.156 4.170 -0.000 0.000 0.295 54 I C -0.270 176.014 176.117 0.279 0.000 1.213 54 I CA 0.418 61.828 61.300 0.183 0.000 1.436 54 I CB 0.202 38.299 38.000 0.162 0.000 1.348 54 I HN 0.145 nan 8.210 nan 0.000 0.570 55 H N 7.677 126.856 119.070 0.181 0.000 2.646 55 H HA 0.235 4.791 4.556 0.000 0.000 0.328 55 H C -1.921 173.590 175.328 0.305 0.000 0.998 55 H CA -0.839 55.336 56.048 0.212 0.000 1.225 55 H CB 0.881 30.723 29.762 0.133 0.000 1.457 55 H HN 0.712 nan 8.280 nan 0.000 0.505 56 Y N 7.242 127.504 120.300 -0.063 0.000 2.575 56 Y HA 0.250 4.800 4.550 0.000 0.000 0.326 56 Y C -1.894 174.037 175.900 0.051 0.000 0.979 56 Y CA -0.904 57.214 58.100 0.030 0.000 1.286 56 Y CB 0.305 38.842 38.460 0.128 0.000 1.093 56 Y HN 0.491 nan 8.280 nan 0.000 0.501 57 F N 7.408 127.171 119.950 -0.312 0.000 2.482 57 F HA 0.604 5.131 4.527 0.000 0.000 0.331 57 F C -1.143 174.598 175.800 -0.098 0.000 1.115 57 F CA -1.548 56.346 58.000 -0.177 0.000 0.955 57 F CB 1.665 40.528 39.000 -0.228 0.000 1.136 57 F HN 0.473 nan 8.300 nan 0.000 0.452 58 M N 9.953 129.309 119.600 -0.407 0.000 1.980 58 M HA 0.402 4.882 4.480 -0.000 0.000 0.282 58 M C -2.818 173.101 176.300 -0.635 0.000 0.878 58 M CA -1.991 53.049 55.300 -0.434 0.000 0.900 58 M CB 1.323 33.906 32.600 -0.027 0.000 1.577 58 M HN 0.245 nan 8.290 nan 0.000 0.396 59 P HA 0.104 nan 4.420 nan 0.000 0.272 59 P C -0.777 176.368 177.300 -0.258 0.000 1.223 59 P CA -0.102 62.657 63.100 -0.568 0.000 0.784 59 P CB 0.714 32.312 31.700 -0.171 0.000 0.923 60 L N 1.975 123.039 121.223 -0.266 0.000 2.456 60 L HA 0.251 4.591 4.340 -0.000 0.000 0.272 60 L C 1.349 178.147 176.870 -0.120 0.000 1.189 60 L CA 0.223 54.894 54.840 -0.282 0.000 0.846 60 L CB -0.080 41.828 42.059 -0.251 0.000 1.111 60 L HN 0.384 nan 8.230 nan 0.000 0.475 61 R N 0.973 121.395 120.500 -0.129 0.000 2.534 61 R HA 0.506 4.846 4.340 -0.000 0.000 0.301 61 R C -0.789 175.411 176.300 -0.168 0.000 0.961 61 R CA -0.400 55.540 56.100 -0.267 0.000 0.871 61 R CB 1.845 31.939 30.300 -0.344 0.000 1.170 61 R HN 0.802 nan 8.270 nan 0.000 0.446 62 T N -0.068 114.381 114.554 -0.174 0.000 2.924 62 T HA 0.412 4.762 4.350 -0.000 0.000 0.291 62 T C -0.332 174.317 174.700 -0.085 0.000 1.045 62 T CA -1.060 60.984 62.100 -0.094 0.000 1.015 62 T CB 1.403 70.237 68.868 -0.056 0.000 1.103 62 T HN 0.384 nan 8.240 nan 0.000 0.496 63 N N 2.420 121.090 118.700 -0.051 0.000 2.442 63 N HA 0.298 5.038 4.740 -0.000 0.000 0.265 63 N C -0.393 175.103 175.510 -0.023 0.000 1.138 63 N CA -0.304 52.724 53.050 -0.036 0.000 0.956 63 N CB 0.534 39.006 38.487 -0.025 0.000 1.067 63 N HN 0.418 nan 8.380 nan 0.000 0.474 64 R N 1.610 122.100 120.500 -0.017 0.000 2.744 64 R HA 0.439 4.779 4.340 -0.000 0.000 0.279 64 R C 0.201 176.503 176.300 0.002 0.000 0.977 64 R CA -0.812 55.286 56.100 -0.004 0.000 0.906 64 R CB 1.285 31.587 30.300 0.003 0.000 1.197 64 R HN 0.402 nan 8.270 nan 0.000 0.463 65 M N 2.190 121.794 119.600 0.006 0.000 2.245 65 M HA 0.142 4.622 4.480 -0.000 0.000 0.330 65 M C 1.916 178.224 176.300 0.014 0.000 1.098 65 M CA 0.087 55.392 55.300 0.008 0.000 1.172 65 M CB 0.020 32.624 32.600 0.008 0.000 1.467 65 M HN 0.573 nan 8.290 nan 0.000 0.454 66 I N 1.191 121.770 120.570 0.015 0.000 2.194 66 I HA -0.345 3.825 4.170 -0.000 0.000 0.246 66 I C 2.289 178.419 176.117 0.022 0.000 1.093 66 I CA 1.178 62.491 61.300 0.021 0.000 1.355 66 I CB -0.425 37.587 38.000 0.020 0.000 1.046 66 I HN 0.621 nan 8.210 nan 0.000 0.413 67 R N 1.135 121.645 120.500 0.017 0.000 2.113 67 R HA -0.191 4.149 4.340 -0.000 0.000 0.244 67 R C 1.393 177.704 176.300 0.019 0.000 1.142 67 R CA 1.537 57.647 56.100 0.016 0.000 0.953 67 R CB -0.832 29.475 30.300 0.012 0.000 0.860 67 R HN 0.544 nan 8.270 nan 0.000 0.438 68 E N -0.411 119.800 120.200 0.019 0.000 2.437 68 E HA 0.114 4.464 4.350 -0.000 0.000 0.195 68 E C 1.387 178.006 176.600 0.031 0.000 1.029 68 E CA -0.005 56.409 56.400 0.023 0.000 0.948 68 E CB 0.417 30.127 29.700 0.018 0.000 1.082 68 E HN 0.387 nan 8.360 nan 0.000 0.456 69 G N 2.273 111.095 108.800 0.036 0.000 2.499 69 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.221 69 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.221 69 G C 1.416 176.362 174.900 0.076 0.000 1.109 69 G CA 0.645 45.776 45.100 0.052 0.000 0.749 69 G HN 0.306 nan 8.290 nan 0.000 0.568 70 E N 0.745 120.983 120.200 0.063 0.000 2.511 70 E HA -0.000 4.350 4.350 -0.000 0.000 0.196 70 E C 1.512 178.162 176.600 0.083 0.000 1.066 70 E CA 0.209 56.651 56.400 0.071 0.000 0.871 70 E CB -0.314 29.411 29.700 0.042 0.000 0.863 70 E HN 0.502 nan 8.360 nan 0.000 0.520 71 L N 0.548 121.817 121.223 0.077 0.000 2.910 71 L HA 0.283 4.623 4.340 -0.000 0.000 0.252 71 L C 2.071 178.986 176.870 0.075 0.000 1.195 71 L CA -0.162 54.723 54.840 0.075 0.000 1.003 71 L CB 0.094 42.180 42.059 0.046 0.000 1.328 71 L HN 0.030 nan 8.230 nan 0.000 0.540 72 E N 1.108 121.364 120.200 0.093 0.000 2.085 72 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 72 E C -0.103 176.434 176.600 -0.105 0.000 0.994 72 E CA 1.325 57.718 56.400 -0.011 0.000 0.801 72 E CB 0.153 29.858 29.700 0.007 0.000 0.743 72 E HN 0.401 nan 8.360 nan 0.000 0.453 73 Y N 0.518 120.895 120.300 0.128 0.000 2.387 73 Y HA 0.193 4.743 4.550 -0.000 0.000 0.330 73 Y C 0.473 176.460 175.900 0.145 0.000 1.133 73 Y CA -0.872 57.328 58.100 0.168 0.000 1.152 73 Y CB 1.625 40.301 38.460 0.360 0.000 1.215 73 Y HN -0.042 nan 8.280 nan 0.000 0.466 74 S N 0.788 116.653 115.700 0.275 0.000 2.585 74 S HA 0.617 5.087 4.470 -0.000 0.000 0.273 74 S C 0.331 175.135 174.600 0.341 0.000 1.339 74 S CA -0.366 57.969 58.200 0.225 0.000 1.028 74 S CB 1.024 64.308 63.200 0.141 0.000 0.906 74 S HN 0.898 nan 8.310 nan 0.000 0.528 75 G N 0.224 109.172 108.800 0.248 0.000 2.568 75 G HA2 0.393 4.353 3.960 -0.000 0.000 0.293 75 G HA3 0.393 4.353 3.960 -0.000 0.000 0.293 75 G C -0.263 174.758 174.900 0.203 0.000 1.347 75 G CA -0.693 44.536 45.100 0.214 0.000 1.039 75 G HN 0.705 nan 8.290 nan 0.000 0.523 76 D N -0.390 120.042 120.400 0.053 0.000 2.349 76 D HA 0.018 4.658 4.640 -0.000 0.000 0.224 76 D C 1.699 178.010 176.300 0.017 0.000 1.029 76 D CA 0.459 54.435 54.000 -0.040 0.000 0.879 76 D CB 0.577 41.283 40.800 -0.158 0.000 0.906 76 D HN 0.229 nan 8.370 nan 0.000 0.528 77 Q N 0.207 120.034 119.800 0.045 0.000 2.282 77 Q HA 0.094 4.434 4.340 -0.000 0.000 0.206 77 Q C -0.060 175.979 176.000 0.065 0.000 0.878 77 Q CA 0.225 56.054 55.803 0.044 0.000 0.944 77 Q CB 1.043 29.799 28.738 0.028 0.000 1.100 77 Q HN 0.278 nan 8.270 nan 0.000 0.509 78 D N 0.063 120.522 120.400 0.097 0.000 2.440 78 D HA 0.345 4.985 4.640 -0.000 0.000 0.258 78 D C 0.462 176.828 176.300 0.109 0.000 1.092 78 D CA -0.649 53.408 54.000 0.094 0.000 1.016 78 D CB 1.401 42.262 40.800 0.101 0.000 1.141 78 D HN -0.076 nan 8.370 nan 0.000 0.552 79 L N 0.204 121.467 121.223 0.067 0.000 2.476 79 L HA 0.426 4.766 4.340 -0.000 0.000 0.264 79 L C 0.489 177.375 176.870 0.026 0.000 1.224 79 L CA 0.150 55.016 54.840 0.044 0.000 0.821 79 L CB 0.388 42.447 42.059 -0.000 0.000 1.101 79 L HN 0.469 nan 8.230 nan 0.000 0.488 80 A N -0.481 122.327 122.820 -0.020 0.000 2.588 80 A HA 0.435 4.755 4.320 -0.000 0.000 0.290 80 A C 0.024 177.474 177.584 -0.223 0.000 1.136 80 A CA -0.620 51.341 52.037 -0.126 0.000 0.681 80 A CB 0.867 19.933 19.000 0.110 0.000 1.282 80 A HN 0.761 nan 8.150 nan 0.000 0.421 81 H N -0.514 118.453 119.070 -0.172 0.000 2.343 81 H HA 0.217 4.773 4.556 -0.000 0.000 0.303 81 H C -0.438 174.537 175.328 -0.588 0.000 1.068 81 H CA 1.460 57.286 56.048 -0.369 0.000 1.359 81 H CB 0.009 29.542 29.762 -0.382 0.000 1.402 81 H HN 0.475 nan 8.280 nan 0.000 0.515 82 F N 0.104 120.118 119.950 0.106 0.000 2.565 82 F HA 0.298 4.825 4.527 -0.000 0.000 0.313 82 F C -0.200 175.753 175.800 0.255 0.000 1.091 82 F CA -0.885 57.226 58.000 0.185 0.000 0.915 82 F CB 2.367 41.532 39.000 0.274 0.000 1.208 82 F HN -0.191 nan 8.300 nan 0.000 0.453 83 D N 2.180 122.883 120.400 0.506 0.000 2.978 83 D HA 0.121 4.761 4.640 -0.000 0.000 0.268 83 D C -0.822 175.727 176.300 0.415 0.000 1.252 83 D CA -0.113 54.191 54.000 0.507 0.000 0.771 83 D CB 0.433 41.517 40.800 0.474 0.000 1.361 83 D HN 0.371 nan 8.370 nan 0.000 0.558 84 E N 0.153 120.612 120.200 0.431 0.000 2.250 84 E HA 0.516 4.866 4.350 -0.000 0.000 0.269 84 E C 0.737 177.546 176.600 0.349 0.000 1.018 84 E CA -0.452 56.169 56.400 0.369 0.000 0.873 84 E CB 1.678 31.588 29.700 0.350 0.000 1.134 84 E HN 0.400 nan 8.360 nan 0.000 0.403 85 T N -3.021 111.705 114.554 0.285 0.000 2.762 85 T HA 0.200 4.550 4.350 -0.000 0.000 0.272 85 T C 1.042 175.897 174.700 0.258 0.000 0.982 85 T CA -0.553 61.710 62.100 0.272 0.000 1.013 85 T CB 1.093 70.099 68.868 0.231 0.000 1.309 85 T HN 0.529 nan 8.240 nan 0.000 0.572 86 H N -0.016 119.156 119.070 0.171 0.000 2.357 86 H HA -0.017 4.539 4.556 -0.000 0.000 0.301 86 H C 1.915 177.418 175.328 0.291 0.000 1.082 86 H CA 2.315 58.476 56.048 0.189 0.000 1.342 86 H CB 0.117 29.933 29.762 0.089 0.000 1.389 86 H HN 0.877 nan 8.280 nan 0.000 0.511 87 E N 0.034 120.417 120.200 0.306 0.000 2.072 87 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 87 E C 2.216 178.943 176.600 0.210 0.000 0.982 87 E CA 1.754 58.316 56.400 0.269 0.000 0.803 87 E CB 0.064 29.896 29.700 0.221 0.000 0.755 87 E HN 0.579 nan 8.360 nan 0.000 0.453 88 T N -0.596 114.066 114.554 0.180 0.000 2.746 88 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 88 T C 1.943 176.716 174.700 0.121 0.000 1.039 88 T CA 1.262 63.450 62.100 0.147 0.000 1.142 88 T CB -0.178 68.793 68.868 0.172 0.000 0.866 88 T HN 0.049 nan 8.240 nan 0.000 0.444 89 M N 0.257 119.943 119.600 0.143 0.000 2.159 89 M HA 0.033 4.513 4.480 -0.000 0.000 0.263 89 M C 2.214 178.477 176.300 -0.062 0.000 1.063 89 M CA 1.276 56.649 55.300 0.122 0.000 1.110 89 M CB -1.264 31.452 32.600 0.193 0.000 1.374 89 M HN 0.438 nan 8.290 nan 0.000 0.411 90 Y N 0.987 121.118 120.300 -0.283 0.000 2.242 90 Y HA -0.050 4.500 4.550 -0.000 0.000 0.291 90 Y C 2.252 177.952 175.900 -0.334 0.000 1.137 90 Y CA 1.586 59.311 58.100 -0.625 0.000 1.181 90 Y CB -0.854 37.393 38.460 -0.355 0.000 0.989 90 Y HN 0.220 nan 8.280 nan 0.000 0.527 91 G N 0.285 108.927 108.800 -0.263 0.000 2.440 91 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 91 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 91 G C 1.784 176.545 174.900 -0.233 0.000 1.154 91 G CA 0.888 45.827 45.100 -0.268 0.000 0.767 91 G HN 0.392 nan 8.290 nan 0.000 0.552 92 R N -0.277 120.150 120.500 -0.121 0.000 2.081 92 R HA 0.018 4.358 4.340 -0.000 0.000 0.235 92 R C 2.441 178.690 176.300 -0.085 0.000 1.131 92 R CA 0.942 57.025 56.100 -0.028 0.000 0.960 92 R CB -0.329 30.067 30.300 0.159 0.000 0.856 92 R HN 0.262 nan 8.270 nan 0.000 0.436 93 I N 0.711 121.151 120.570 -0.217 0.000 2.315 93 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 93 I C 2.390 178.322 176.117 -0.308 0.000 1.117 93 I CA 1.313 62.439 61.300 -0.289 0.000 1.404 93 I CB -0.735 36.995 38.000 -0.450 0.000 1.071 93 I HN 0.133 nan 8.210 nan 0.000 0.419 94 R N 1.134 121.378 120.500 -0.427 0.000 2.092 94 R HA -0.200 4.140 4.340 -0.000 0.000 0.231 94 R C 2.335 178.482 176.300 -0.255 0.000 1.119 94 R CA 1.577 57.456 56.100 -0.368 0.000 0.970 94 R CB -0.091 29.914 30.300 -0.492 0.000 0.864 94 R HN 0.278 nan 8.270 nan 0.000 0.440 95 K N -0.313 119.946 120.400 -0.236 0.000 2.025 95 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 95 K C 1.805 178.282 176.600 -0.206 0.000 1.049 95 K CA 1.496 57.662 56.287 -0.202 0.000 0.933 95 K CB -0.287 32.115 32.500 -0.164 0.000 0.714 95 K HN 0.102 nan 8.250 nan 0.000 0.438 96 V N 1.613 121.399 119.914 -0.214 0.000 2.759 96 V HA -0.153 3.967 4.120 -0.000 0.000 0.256 96 V C 1.790 177.759 176.094 -0.209 0.000 1.080 96 V CA 2.300 64.440 62.300 -0.266 0.000 1.101 96 V CB -0.353 31.202 31.823 -0.446 0.000 0.698 96 V HN 0.790 nan 8.190 nan 0.000 0.477 97 T N -3.357 111.102 114.554 -0.158 0.000 3.060 97 T HA 0.134 4.484 4.350 -0.000 0.000 0.249 97 T C 1.020 175.667 174.700 -0.090 0.000 1.079 97 T CA 0.645 62.708 62.100 -0.062 0.000 1.013 97 T CB 0.020 68.878 68.868 -0.016 0.000 0.975 97 T HN 0.366 nan 8.240 nan 0.000 0.518 98 S N 1.268 116.878 115.700 -0.150 0.000 2.531 98 S HA 0.119 4.589 4.470 -0.000 0.000 0.279 98 S C 0.823 175.297 174.600 -0.212 0.000 1.305 98 S CA -0.579 57.514 58.200 -0.180 0.000 1.058 98 S CB 0.325 63.390 63.200 -0.225 0.000 0.899 98 S HN 0.209 nan 8.310 nan 0.000 0.493 99 D N 2.842 123.131 120.400 -0.185 0.000 2.263 99 D HA -0.096 4.544 4.640 -0.000 0.000 0.208 99 D C 1.640 177.692 176.300 -0.413 0.000 0.971 99 D CA 1.337 55.225 54.000 -0.187 0.000 0.867 99 D CB -0.096 40.647 40.800 -0.095 0.000 0.929 99 D HN 0.534 nan 8.370 nan 0.000 0.492 100 V N -2.526 117.029 119.914 -0.598 0.000 3.542 100 V HA 0.402 4.522 4.120 -0.000 0.000 0.296 100 V C 1.114 176.289 176.094 -1.532 0.000 1.364 100 V CA 0.025 61.582 62.300 -1.238 0.000 1.118 100 V CB 0.116 31.567 31.823 -0.620 0.000 0.972 100 V HN -0.030 nan 8.190 nan 0.000 0.430 101 G N 0.268 108.558 108.800 -0.850 0.000 2.741 101 G HA2 0.266 4.226 3.960 -0.000 0.000 0.301 101 G HA3 0.266 4.226 3.960 -0.000 0.000 0.301 101 G C 0.239 174.896 174.900 -0.404 0.000 0.834 101 G CA -0.429 44.330 45.100 -0.568 0.000 1.683 101 G HN 0.643 nan 8.290 nan 0.000 0.506 102 W N 2.201 123.486 121.300 -0.024 0.000 2.388 102 W HA -0.022 4.638 4.660 -0.000 0.000 0.294 102 W C 2.460 178.967 176.519 -0.020 0.000 1.212 102 W CA 0.587 57.921 57.345 -0.018 0.000 1.271 102 W CB -0.007 29.444 29.460 -0.016 0.000 1.126 102 W HN 0.548 nan 8.180 nan 0.000 0.535 103 A N 0.356 123.262 122.820 0.144 0.000 1.978 103 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 103 A C 1.567 179.173 177.584 0.037 0.000 1.170 103 A CA 1.615 53.695 52.037 0.072 0.000 0.636 103 A CB -0.311 18.702 19.000 0.021 0.000 0.810 103 A HN 0.186 nan 8.150 nan 0.000 0.448 104 E N -0.747 119.459 120.200 0.011 0.000 2.887 104 E HA 0.151 4.501 4.350 -0.000 0.000 0.206 104 E C -1.034 175.582 176.600 0.028 0.000 0.983 104 E CA -0.131 56.274 56.400 0.008 0.000 1.141 104 E CB 0.074 29.752 29.700 -0.037 0.000 1.061 104 E HN 0.444 nan 8.360 nan 0.000 0.468 105 N N 1.501 120.238 118.700 0.062 0.000 2.621 105 N HA 0.242 4.982 4.740 -0.000 0.000 0.271 105 N C -2.931 172.670 175.510 0.151 0.000 1.181 105 N CA -1.574 51.527 53.050 0.086 0.000 0.805 105 N CB 1.368 39.879 38.487 0.039 0.000 1.351 105 N HN -0.229 nan 8.380 nan 0.000 0.539 106 P HA 0.206 nan 4.420 nan 0.000 0.266 106 P C -2.551 174.787 177.300 0.064 0.000 1.195 106 P CA -0.638 62.507 63.100 0.074 0.000 0.768 106 P CB 0.111 31.847 31.700 0.060 0.000 0.838 107 P HA 0.059 nan 4.420 nan 0.000 0.272 107 P C -0.376 176.955 177.300 0.051 0.000 1.230 107 P CA -0.028 63.112 63.100 0.067 0.000 0.788 107 P CB 0.606 32.360 31.700 0.091 0.000 0.949 108 S N 1.373 117.102 115.700 0.047 0.000 2.634 108 S HA 0.301 4.771 4.470 -0.000 0.000 0.261 108 S C 0.423 175.039 174.600 0.027 0.000 1.271 108 S CA -0.531 57.687 58.200 0.030 0.000 0.985 108 S CB 0.189 63.399 63.200 0.017 0.000 0.968 108 S HN 0.345 nan 8.310 nan 0.000 0.568 109 R N 1.067 121.580 120.500 0.021 0.000 2.360 109 R HA 0.479 4.819 4.340 -0.000 0.000 0.318 109 R C -0.524 175.799 176.300 0.037 0.000 0.950 109 R CA -0.429 55.681 56.100 0.018 0.000 0.837 109 R CB 1.563 31.880 30.300 0.028 0.000 1.165 109 R HN 0.765 nan 8.270 nan 0.000 0.458 110 T N -0.379 114.184 114.554 0.015 0.000 2.908 110 T HA 0.625 4.975 4.350 -0.000 0.000 0.290 110 T C -0.486 174.237 174.700 0.039 0.000 1.034 110 T CA -1.073 61.040 62.100 0.023 0.000 1.010 110 T CB 2.148 71.004 68.868 -0.021 0.000 1.068 110 T HN 0.338 nan 8.240 nan 0.000 0.481 111 R N 0.891 121.419 120.500 0.046 0.000 2.476 111 R HA 0.460 4.800 4.340 -0.000 0.000 0.305 111 R C -1.634 174.667 176.300 0.001 0.000 0.965 111 R CA -0.646 55.486 56.100 0.052 0.000 0.867 111 R CB 0.351 30.663 30.300 0.020 0.000 1.176 111 R HN 0.858 nan 8.270 nan 0.000 0.447 112 H N 4.045 123.105 119.070 -0.017 0.000 2.724 112 H HA 0.298 4.854 4.556 0.000 0.000 0.278 112 H C -0.636 174.717 175.328 0.040 0.000 1.159 112 H CA -0.530 55.517 56.048 -0.001 0.000 1.254 112 H CB 0.569 30.292 29.762 -0.065 0.000 1.412 112 H HN 0.278 nan 8.280 nan 0.000 0.488 113 L N 4.434 125.746 121.223 0.149 0.000 2.278 113 L HA 0.267 4.607 4.340 -0.000 0.000 0.287 113 L C -0.697 176.273 176.870 0.167 0.000 1.072 113 L CA -0.263 54.644 54.840 0.112 0.000 0.819 113 L CB 0.361 42.460 42.059 0.067 0.000 1.176 113 L HN 0.338 nan 8.230 nan 0.000 0.435 114 V N 4.618 124.635 119.914 0.172 0.000 2.435 114 V HA 0.753 4.873 4.120 -0.000 0.000 0.290 114 V C 0.057 176.278 176.094 0.212 0.000 1.030 114 V CA -0.272 62.155 62.300 0.211 0.000 0.881 114 V CB 1.328 33.318 31.823 0.278 0.000 0.983 114 V HN 0.859 nan 8.190 nan 0.000 0.445 115 S N 2.705 118.492 115.700 0.145 0.000 2.790 115 S HA 0.533 5.003 4.470 -0.000 0.000 0.292 115 S C -0.430 174.209 174.600 0.065 0.000 1.197 115 S CA -0.355 57.919 58.200 0.122 0.000 0.851 115 S CB 1.204 64.452 63.200 0.081 0.000 1.217 115 S HN 0.910 nan 8.310 nan 0.000 0.526 116 N N -0.262 118.463 118.700 0.043 0.000 2.780 116 N HA -0.126 4.614 4.740 -0.000 0.000 0.248 116 N C -0.815 174.693 175.510 -0.003 0.000 1.102 116 N CA 0.853 53.907 53.050 0.007 0.000 0.697 116 N CB -1.699 36.783 38.487 -0.009 0.000 1.028 116 N HN 0.334 nan 8.380 nan 0.000 0.554 117 V N 1.262 121.187 119.914 0.020 0.000 2.439 117 V HA 0.236 4.356 4.120 -0.000 0.000 0.271 117 V C 0.914 177.010 176.094 0.003 0.000 1.040 117 V CA 0.077 62.389 62.300 0.020 0.000 1.002 117 V CB 0.476 32.337 31.823 0.064 0.000 1.000 117 V HN 0.167 nan 8.190 nan 0.000 0.477 118 I N 5.700 126.258 120.570 -0.019 0.000 2.406 118 I HA 0.476 4.646 4.170 -0.000 0.000 0.290 118 I C -0.513 175.649 176.117 0.075 0.000 0.999 118 I CA -0.734 60.593 61.300 0.044 0.000 1.124 118 I CB 2.022 40.093 38.000 0.119 0.000 1.289 118 I HN 0.249 nan 8.210 nan 0.000 0.441 119 V N 6.213 126.207 119.914 0.134 0.000 2.459 119 V HA 0.440 4.560 4.120 -0.000 0.000 0.295 119 V C -0.182 176.071 176.094 0.265 0.000 1.029 119 V CA -0.697 61.683 62.300 0.133 0.000 0.874 119 V CB 1.902 33.709 31.823 -0.027 0.000 0.985 119 V HN 0.644 nan 8.190 nan 0.000 0.438 120 K N 3.121 123.730 120.400 0.348 0.000 2.426 120 K HA 0.510 4.830 4.320 -0.000 0.000 0.254 120 K C -0.468 176.347 176.600 0.358 0.000 0.936 120 K CA -0.598 55.893 56.287 0.341 0.000 0.801 120 K CB 1.937 34.655 32.500 0.363 0.000 1.139 120 K HN 0.767 nan 8.250 nan 0.000 0.424 121 E N 1.418 121.798 120.200 0.301 0.000 2.383 121 E HA 0.051 4.401 4.350 -0.000 0.000 0.264 121 E C 0.240 176.896 176.600 0.092 0.000 1.050 121 E CA 0.056 56.598 56.400 0.236 0.000 0.896 121 E CB 1.132 30.948 29.700 0.193 0.000 0.982 121 E HN 0.709 nan 8.360 nan 0.000 0.424 122 T N -1.399 113.146 114.554 -0.015 0.000 2.849 122 T HA 0.547 4.897 4.350 -0.000 0.000 0.272 122 T C 0.944 175.617 174.700 -0.045 0.000 1.046 122 T CA -0.145 61.938 62.100 -0.028 0.000 0.983 122 T CB 0.705 69.542 68.868 -0.052 0.000 1.721 122 T HN 0.360 nan 8.240 nan 0.000 0.594 123 A N 0.186 122.977 122.820 -0.048 0.000 1.984 123 A HA 0.325 4.645 4.320 -0.000 0.000 0.214 123 A C 1.313 178.858 177.584 -0.065 0.000 1.173 123 A CA 0.326 52.336 52.037 -0.045 0.000 0.673 123 A CB -0.865 18.115 19.000 -0.034 0.000 0.830 123 A HN 0.787 nan 8.150 nan 0.000 0.453 124 T N 2.928 117.429 114.554 -0.088 0.000 2.832 124 T HA 0.447 4.797 4.350 -0.000 0.000 0.296 124 T C -2.664 171.938 174.700 -0.163 0.000 0.968 124 T CA -1.004 61.032 62.100 -0.106 0.000 1.107 124 T CB 1.064 69.870 68.868 -0.102 0.000 0.916 124 T HN 0.086 nan 8.240 nan 0.000 0.517 125 P HA 0.170 nan 4.420 nan 0.000 0.269 125 P C 0.332 177.500 177.300 -0.221 0.000 1.209 125 P CA 0.101 63.108 63.100 -0.156 0.000 0.776 125 P CB 0.275 31.924 31.700 -0.086 0.000 0.876 126 D N -1.222 119.001 120.400 -0.295 0.000 3.077 126 D HA -0.124 4.516 4.640 -0.000 0.000 0.217 126 D C -0.521 175.519 176.300 -0.434 0.000 1.162 126 D CA 1.448 55.287 54.000 -0.268 0.000 0.943 126 D CB -1.622 39.117 40.800 -0.101 0.000 1.122 126 D HN 0.357 nan 8.370 nan 0.000 0.413 127 T N 0.440 114.585 114.554 -0.681 0.000 2.792 127 T HA 0.630 4.980 4.350 -0.000 0.000 0.280 127 T C -0.154 174.135 174.700 -0.684 0.000 0.990 127 T CA -0.408 61.414 62.100 -0.464 0.000 0.960 127 T CB 1.020 69.760 68.868 -0.213 0.000 0.939 127 T HN -0.086 nan 8.240 nan 0.000 0.439 128 F N 1.079 121.066 119.950 0.062 0.000 2.540 128 F HA 0.392 4.919 4.527 0.000 0.000 0.317 128 F C 0.623 176.466 175.800 0.071 0.000 1.104 128 F CA -1.146 56.890 58.000 0.060 0.000 0.913 128 F CB 1.711 40.728 39.000 0.029 0.000 1.170 128 F HN 0.409 nan 8.300 nan 0.000 0.450 129 E N 2.385 122.764 120.200 0.298 0.000 2.223 129 E HA 0.451 4.801 4.350 -0.000 0.000 0.282 129 E C -1.106 175.673 176.600 0.299 0.000 1.046 129 E CA -0.430 56.150 56.400 0.301 0.000 0.857 129 E CB 1.670 31.593 29.700 0.371 0.000 1.055 129 E HN 0.273 nan 8.360 nan 0.000 0.409 130 V N 4.130 124.152 119.914 0.181 0.000 2.444 130 V HA 0.228 4.348 4.120 -0.000 0.000 0.294 130 V C 0.002 176.016 176.094 -0.133 0.000 1.022 130 V CA -0.979 61.361 62.300 0.067 0.000 0.850 130 V CB 1.571 33.480 31.823 0.143 0.000 0.992 130 V HN 0.631 nan 8.190 nan 0.000 0.426 131 N N 2.865 121.278 118.700 -0.479 0.000 2.430 131 N HA 0.654 5.394 4.740 -0.000 0.000 0.292 131 N C -0.645 174.712 175.510 -0.255 0.000 1.051 131 N CA 0.031 52.719 53.050 -0.604 0.000 0.917 131 N CB 1.860 39.542 38.487 -1.342 0.000 1.164 131 N HN 0.905 nan 8.380 nan 0.000 0.484 132 S N 1.162 116.763 115.700 -0.164 0.000 2.565 132 S HA 0.746 5.216 4.470 -0.000 0.000 0.269 132 S C -1.140 173.432 174.600 -0.047 0.000 1.153 132 S CA -0.979 57.161 58.200 -0.100 0.000 0.835 132 S CB 1.392 64.482 63.200 -0.183 0.000 1.122 132 S HN 0.647 nan 8.310 nan 0.000 0.462 133 A N 1.096 123.903 122.820 -0.021 0.000 2.299 133 A HA 1.002 5.322 4.320 -0.000 0.000 0.332 133 A C -0.692 176.936 177.584 0.074 0.000 1.131 133 A CA -0.902 51.110 52.037 -0.042 0.000 0.844 133 A CB 0.556 19.512 19.000 -0.073 0.000 1.251 133 A HN 1.774 nan 8.150 nan 0.000 0.486 134 F N -1.451 118.508 119.950 0.015 0.000 2.668 134 F HA 0.810 5.337 4.527 0.000 0.000 0.309 134 F C -1.423 174.417 175.800 0.066 0.000 1.117 134 F CA -1.334 56.691 58.000 0.043 0.000 0.951 134 F CB 1.103 40.140 39.000 0.062 0.000 1.323 134 F HN 0.367 nan 8.300 nan 0.000 0.451 135 I N 3.160 123.927 120.570 0.328 0.000 2.466 135 I HA 0.411 4.581 4.170 -0.000 0.000 0.289 135 I C -1.368 174.948 176.117 0.331 0.000 1.026 135 I CA -0.765 60.710 61.300 0.292 0.000 1.078 135 I CB 2.103 40.187 38.000 0.140 0.000 1.249 135 I HN 0.667 nan 8.210 nan 0.000 0.429 136 L N 7.067 128.516 121.223 0.378 0.000 2.280 136 L HA 0.420 4.760 4.340 -0.000 0.000 0.287 136 L C -1.360 175.632 176.870 0.204 0.000 1.023 136 L CA -0.653 54.252 54.840 0.108 0.000 0.819 136 L CB 1.082 43.072 42.059 -0.115 0.000 1.212 136 L HN 0.527 nan 8.230 nan 0.000 0.420 137 Y N 5.962 126.251 120.300 -0.019 0.000 2.353 137 Y HA 0.417 4.967 4.550 -0.000 0.000 0.340 137 Y C -0.432 175.450 175.900 -0.031 0.000 0.972 137 Y CA -0.507 57.583 58.100 -0.017 0.000 1.157 137 Y CB 0.567 39.009 38.460 -0.031 0.000 1.157 137 Y HN 0.479 nan 8.280 nan 0.000 0.495 138 R N 6.761 127.140 120.500 -0.203 0.000 2.393 138 R HA 0.287 4.627 4.340 -0.000 0.000 0.315 138 R C -1.613 174.534 176.300 -0.255 0.000 0.952 138 R CA -0.327 55.705 56.100 -0.113 0.000 0.842 138 R CB 1.028 31.349 30.300 0.034 0.000 1.163 138 R HN 0.912 nan 8.270 nan 0.000 0.450 139 N N 3.755 122.393 118.700 -0.102 0.000 2.321 139 N HA 0.340 5.080 4.740 -0.000 0.000 0.299 139 N C -1.384 174.114 175.510 -0.020 0.000 1.048 139 N CA -0.440 52.566 53.050 -0.073 0.000 0.836 139 N CB 1.977 40.510 38.487 0.076 0.000 1.269 139 N HN 0.650 nan 8.380 nan 0.000 0.486 140 R N 4.683 125.168 120.500 -0.026 0.000 2.564 140 R HA 0.421 4.761 4.340 -0.000 0.000 0.284 140 R C 0.241 176.540 176.300 -0.002 0.000 1.031 140 R CA -0.354 55.742 56.100 -0.007 0.000 0.904 140 R CB 0.911 31.206 30.300 -0.008 0.000 1.199 140 R HN 0.721 nan 8.270 nan 0.000 0.443 141 L N 0.982 122.211 121.223 0.010 0.000 6.267 141 L HA -0.453 3.887 4.340 -0.000 0.000 0.053 141 L C 1.206 178.081 176.870 0.007 0.000 2.435 141 L CA 1.745 56.592 54.840 0.011 0.000 1.548 141 L CB -0.972 41.092 42.059 0.008 0.000 2.870 141 L HN 0.822 nan 8.230 nan 0.000 1.048 142 E N -0.494 119.707 120.200 0.002 0.000 2.057 142 E HA 0.026 4.376 4.350 -0.000 0.000 0.190 142 E C 1.324 177.924 176.600 -0.000 0.000 0.969 142 E CA 1.087 57.487 56.400 0.001 0.000 0.812 142 E CB 0.203 29.902 29.700 -0.002 0.000 0.777 142 E HN 0.346 nan 8.360 nan 0.000 0.455 143 R N -0.003 120.492 120.500 -0.008 0.000 2.519 143 R HA 0.145 4.485 4.340 -0.000 0.000 0.375 143 R C -0.182 176.101 176.300 -0.029 0.000 0.926 143 R CA -0.041 56.052 56.100 -0.012 0.000 1.166 143 R CB 0.935 31.227 30.300 -0.012 0.000 1.626 143 R HN 0.089 nan 8.270 nan 0.000 0.529 144 Q N 1.723 121.501 119.800 -0.036 0.000 2.288 144 Q HA 0.317 4.657 4.340 -0.000 0.000 0.258 144 Q C -1.115 174.823 176.000 -0.103 0.000 0.957 144 Q CA 0.104 55.871 55.803 -0.059 0.000 0.919 144 Q CB 1.320 30.031 28.738 -0.046 0.000 1.185 144 Q HN -0.129 nan 8.270 nan 0.000 0.408 145 V N 4.883 124.706 119.914 -0.151 0.000 2.525 145 V HA 0.346 4.466 4.120 -0.000 0.000 0.299 145 V C -1.012 174.896 176.094 -0.311 0.000 1.034 145 V CA -0.823 61.308 62.300 -0.281 0.000 0.863 145 V CB 2.059 33.707 31.823 -0.292 0.000 0.999 145 V HN 0.813 nan 8.190 nan 0.000 0.423 146 D N 5.407 125.572 120.400 -0.391 0.000 2.492 146 D HA 0.562 5.202 4.640 -0.000 0.000 0.248 146 D C -0.706 175.196 176.300 -0.663 0.000 1.101 146 D CA -0.149 53.562 54.000 -0.482 0.000 0.840 146 D CB 2.938 43.536 40.800 -0.337 0.000 1.209 146 D HN 0.329 nan 8.370 nan 0.000 0.524 147 I N 2.328 122.486 120.570 -0.688 0.000 2.389 147 I HA 0.365 4.535 4.170 -0.000 0.000 0.288 147 I C -0.694 175.097 176.117 -0.544 0.000 0.999 147 I CA -0.705 60.316 61.300 -0.464 0.000 1.129 147 I CB 0.892 38.771 38.000 -0.201 0.000 1.288 147 I HN 0.104 nan 8.210 nan 0.000 0.444 148 F N 4.526 124.523 119.950 0.077 0.000 2.522 148 F HA 0.823 5.350 4.527 0.000 0.000 0.324 148 F C 0.285 176.193 175.800 0.179 0.000 1.077 148 F CA -0.689 57.418 58.000 0.179 0.000 0.944 148 F CB 1.958 41.191 39.000 0.388 0.000 1.175 148 F HN 0.409 nan 8.300 nan 0.000 0.468 149 A N 1.157 124.110 122.820 0.220 0.000 2.515 149 A HA 0.979 5.300 4.320 -0.000 0.000 0.298 149 A C -0.483 176.863 177.584 -0.396 0.000 1.059 149 A CA -0.157 51.811 52.037 -0.115 0.000 0.698 149 A CB 1.753 20.700 19.000 -0.088 0.000 1.289 149 A HN 1.268 nan 8.150 nan 0.000 0.404 150 G N -0.024 108.180 108.800 -0.993 0.000 2.325 150 G HA2 0.547 4.507 3.960 -0.000 0.000 0.295 150 G HA3 0.547 4.507 3.960 -0.000 0.000 0.295 150 G C -1.410 172.995 174.900 -0.824 0.000 1.274 150 G CA 0.037 44.645 45.100 -0.821 0.000 0.857 150 G HN 1.239 nan 8.290 nan 0.000 0.499 151 E N -0.785 119.235 120.200 -0.301 0.000 2.336 151 E HA 0.769 5.119 4.350 -0.000 0.000 0.267 151 E C -0.932 175.751 176.600 0.138 0.000 0.906 151 E CA -1.061 55.294 56.400 -0.076 0.000 0.781 151 E CB 2.396 32.051 29.700 -0.074 0.000 1.261 151 E HN 0.461 nan 8.360 nan 0.000 0.436 152 R N 1.192 121.770 120.500 0.131 0.000 2.562 152 R HA 0.453 4.793 4.340 -0.000 0.000 0.298 152 R C -0.525 175.773 176.300 -0.004 0.000 0.961 152 R CA -0.901 55.244 56.100 0.075 0.000 0.881 152 R CB 1.924 32.264 30.300 0.068 0.000 1.159 152 R HN 0.449 nan 8.270 nan 0.000 0.450 153 R N 2.233 122.742 120.500 0.015 0.000 2.310 153 R HA 0.276 4.616 4.340 -0.000 0.000 0.316 153 R C -1.049 175.321 176.300 0.116 0.000 1.004 153 R CA -0.752 55.381 56.100 0.056 0.000 0.900 153 R CB 1.137 31.508 30.300 0.117 0.000 1.152 153 R HN 0.470 nan 8.270 nan 0.000 0.513 154 D N 1.216 121.699 120.400 0.139 0.000 2.326 154 D HA 0.383 5.023 4.640 -0.000 0.000 0.248 154 D C -0.509 175.895 176.300 0.174 0.000 1.001 154 D CA -0.633 53.475 54.000 0.180 0.000 0.961 154 D CB 2.386 43.341 40.800 0.259 0.000 1.183 154 D HN 0.026 nan 8.370 nan 0.000 0.502 155 V N 2.015 122.023 119.914 0.157 0.000 2.376 155 V HA 0.363 4.483 4.120 -0.000 0.000 0.287 155 V C -0.308 175.846 176.094 0.099 0.000 1.015 155 V CA -0.645 61.734 62.300 0.132 0.000 0.834 155 V CB 1.130 33.023 31.823 0.118 0.000 1.001 155 V HN 0.292 nan 8.190 nan 0.000 0.428 156 L N 5.636 126.913 121.223 0.091 0.000 2.329 156 L HA 0.682 5.022 4.340 -0.000 0.000 0.279 156 L C 0.026 176.992 176.870 0.161 0.000 1.014 156 L CA -0.701 54.165 54.840 0.043 0.000 0.814 156 L CB 1.995 43.945 42.059 -0.181 0.000 1.257 156 L HN 0.527 nan 8.230 nan 0.000 0.424 157 R N 2.403 122.979 120.500 0.127 0.000 2.589 157 R HA 0.478 4.818 4.340 -0.000 0.000 0.293 157 R C -0.598 175.736 176.300 0.057 0.000 0.963 157 R CA -1.037 55.113 56.100 0.084 0.000 0.905 157 R CB 1.952 32.246 30.300 -0.010 0.000 1.144 157 R HN 0.496 nan 8.270 nan 0.000 0.459 158 R N 1.231 121.685 120.500 -0.076 0.000 2.484 158 R HA 0.189 4.529 4.340 -0.000 0.000 0.293 158 R C -0.483 175.648 176.300 -0.281 0.000 1.023 158 R CA 0.362 56.215 56.100 -0.413 0.000 1.037 158 R CB 0.787 30.898 30.300 -0.314 0.000 0.951 158 R HN 0.642 nan 8.270 nan 0.000 0.418 159 A N 2.162 124.785 122.820 -0.328 0.000 2.498 159 A HA 0.193 4.513 4.320 -0.000 0.000 0.298 159 A C -0.893 176.596 177.584 -0.159 0.000 1.075 159 A CA -0.740 51.190 52.037 -0.179 0.000 0.714 159 A CB 1.726 20.659 19.000 -0.111 0.000 1.299 159 A HN 0.578 nan 8.150 nan 0.000 0.407 160 D N 1.207 121.545 120.400 -0.104 0.000 2.896 160 D HA 0.258 4.898 4.640 -0.000 0.000 0.240 160 D C -0.044 176.229 176.300 -0.045 0.000 1.193 160 D CA 0.092 54.047 54.000 -0.076 0.000 0.983 160 D CB -0.498 40.263 40.800 -0.065 0.000 1.074 160 D HN 0.594 nan 8.370 nan 0.000 0.496 161 N N -1.037 117.645 118.700 -0.029 0.000 2.815 161 N HA 0.243 4.983 4.740 -0.000 0.000 0.315 161 N C 0.683 176.207 175.510 0.023 0.000 1.320 161 N CA -0.757 52.294 53.050 0.003 0.000 0.846 161 N CB 0.237 38.736 38.487 0.020 0.000 1.344 161 N HN -0.251 nan 8.380 nan 0.000 0.593 162 N N -0.750 117.971 118.700 0.035 0.000 2.573 162 N HA -0.010 4.730 4.740 -0.000 0.000 0.187 162 N C 0.439 175.992 175.510 0.072 0.000 1.107 162 N CA 0.693 53.767 53.050 0.040 0.000 0.918 162 N CB -0.101 38.404 38.487 0.030 0.000 0.966 162 N HN 0.448 nan 8.380 nan 0.000 0.448 163 L N -1.449 119.848 121.223 0.123 0.000 2.609 163 L HA 0.330 4.670 4.340 -0.000 0.000 0.230 163 L C 1.591 178.675 176.870 0.356 0.000 1.064 163 L CA 0.598 55.576 54.840 0.230 0.000 0.873 163 L CB 0.228 42.444 42.059 0.262 0.000 1.139 163 L HN 0.192 nan 8.230 nan 0.000 0.490 164 G N -1.130 107.788 108.800 0.197 0.000 2.195 164 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.224 164 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.224 164 G C 0.110 174.790 174.900 -0.366 0.000 0.990 164 G CA -0.230 44.862 45.100 -0.014 0.000 0.639 164 G HN 0.105 nan 8.290 nan 0.000 0.514 165 F N 0.477 120.355 119.950 -0.121 0.000 2.668 165 F HA 0.674 5.201 4.527 0.000 0.000 0.309 165 F C 0.266 175.901 175.800 -0.275 0.000 1.117 165 F CA -0.213 57.548 58.000 -0.397 0.000 0.951 165 F CB 2.009 40.377 39.000 -1.054 0.000 1.323 165 F HN 0.403 nan 8.300 nan 0.000 0.451 166 S N 0.926 116.594 115.700 -0.053 0.000 2.600 166 S HA 0.830 5.300 4.470 -0.000 0.000 0.300 166 S C -1.020 173.565 174.600 -0.025 0.000 1.087 166 S CA -0.788 57.400 58.200 -0.021 0.000 0.965 166 S CB 1.620 64.794 63.200 -0.042 0.000 1.089 166 S HN 0.493 nan 8.310 nan 0.000 0.496 167 I N 2.273 122.855 120.570 0.019 0.000 2.304 167 I HA 0.430 4.600 4.170 -0.000 0.000 0.291 167 I C 1.055 177.203 176.117 0.052 0.000 1.018 167 I CA -0.697 60.642 61.300 0.064 0.000 1.260 167 I CB 1.234 39.310 38.000 0.126 0.000 1.390 167 I HN 0.928 nan 8.210 nan 0.000 0.475 168 A N 6.263 129.124 122.820 0.068 0.000 1.956 168 A HA 0.234 4.554 4.320 -0.000 0.000 0.212 168 A C 0.872 178.530 177.584 0.123 0.000 1.188 168 A CA 0.808 52.888 52.037 0.072 0.000 0.675 168 A CB 0.308 19.340 19.000 0.053 0.000 0.845 168 A HN 0.664 nan 8.150 nan 0.000 0.455 169 K N -1.092 119.396 120.400 0.146 0.000 2.502 169 K HA 0.561 4.881 4.320 -0.000 0.000 0.257 169 K C -1.202 175.503 176.600 0.174 0.000 0.938 169 K CA -0.626 55.770 56.287 0.182 0.000 0.819 169 K CB 2.577 35.191 32.500 0.189 0.000 1.333 169 K HN 0.253 nan 8.250 nan 0.000 0.434 170 R N 1.414 122.002 120.500 0.147 0.000 2.515 170 R HA 0.340 4.680 4.340 -0.000 0.000 0.291 170 R C -1.599 174.677 176.300 -0.039 0.000 1.046 170 R CA -0.306 55.831 56.100 0.063 0.000 0.914 170 R CB 1.907 32.236 30.300 0.049 0.000 1.191 170 R HN 0.524 nan 8.270 nan 0.000 0.435 171 T N 6.033 120.589 114.554 0.003 0.000 2.791 171 T HA 0.433 4.783 4.350 -0.000 0.000 0.288 171 T C -0.427 174.195 174.700 -0.131 0.000 0.999 171 T CA -0.431 61.655 62.100 -0.024 0.000 0.952 171 T CB 0.642 69.581 68.868 0.118 0.000 0.938 171 T HN 0.384 nan 8.240 nan 0.000 0.444 172 I N 4.049 124.487 120.570 -0.221 0.000 2.312 172 I HA 0.321 4.491 4.170 -0.000 0.000 0.290 172 I C -0.187 175.814 176.117 -0.194 0.000 1.008 172 I CA -0.311 60.891 61.300 -0.163 0.000 1.226 172 I CB 0.850 38.695 38.000 -0.258 0.000 1.371 172 I HN 0.415 nan 8.210 nan 0.000 0.468 173 L N 7.076 128.220 121.223 -0.132 0.000 2.270 173 L HA 0.407 4.747 4.340 -0.000 0.000 0.286 173 L C -0.490 176.370 176.870 -0.017 0.000 1.059 173 L CA -0.591 54.181 54.840 -0.114 0.000 0.839 173 L CB 0.804 42.752 42.059 -0.185 0.000 1.221 173 L HN 0.435 nan 8.230 nan 0.000 0.431 174 L N 3.359 124.579 121.223 -0.005 0.000 2.292 174 L HA 0.287 4.627 4.340 -0.000 0.000 0.284 174 L C 0.263 177.139 176.870 0.009 0.000 1.065 174 L CA 0.163 55.009 54.840 0.011 0.000 0.806 174 L CB 0.946 42.986 42.059 -0.032 0.000 1.175 174 L HN 0.395 nan 8.230 nan 0.000 0.431 175 D N 6.296 126.693 120.400 -0.006 0.000 2.688 175 D HA 0.379 5.019 4.640 -0.000 0.000 0.228 175 D C -0.420 175.879 176.300 -0.001 0.000 1.116 175 D CA 0.314 54.304 54.000 -0.015 0.000 1.023 175 D CB 0.251 41.027 40.800 -0.039 0.000 1.100 175 D HN 0.590 nan 8.370 nan 0.000 0.487 176 A N 0.208 123.029 122.820 0.001 0.000 2.549 176 A HA 0.506 4.826 4.320 -0.000 0.000 0.297 176 A C 0.742 178.323 177.584 -0.005 0.000 1.061 176 A CA -0.562 51.478 52.037 0.004 0.000 0.690 176 A CB 1.545 20.564 19.000 0.031 0.000 1.287 176 A HN 0.185 nan 8.150 nan 0.000 0.402 177 S N 0.480 116.174 115.700 -0.009 0.000 2.460 177 S HA 0.171 4.641 4.470 -0.000 0.000 0.185 177 S C 0.728 175.347 174.600 0.031 0.000 0.908 177 S CA 1.036 59.233 58.200 -0.005 0.000 0.894 177 S CB -0.701 62.484 63.200 -0.025 0.000 0.855 177 S HN 0.781 nan 8.310 nan 0.000 0.574 178 T N 4.261 118.823 114.554 0.014 0.000 2.799 178 T HA 0.399 4.749 4.350 -0.000 0.000 0.296 178 T C -0.493 174.211 174.700 0.006 0.000 0.947 178 T CA -0.312 61.798 62.100 0.017 0.000 1.141 178 T CB 0.065 68.934 68.868 0.002 0.000 0.891 178 T HN 0.129 nan 8.240 nan 0.000 0.533 179 L N 4.548 125.772 121.223 0.001 0.000 2.410 179 L HA 0.159 4.499 4.340 -0.000 0.000 0.273 179 L C 1.366 178.232 176.870 -0.006 0.000 1.144 179 L CA 0.254 55.088 54.840 -0.010 0.000 0.863 179 L CB 0.047 42.073 42.059 -0.056 0.000 1.140 179 L HN 0.686 nan 8.230 nan 0.000 0.463 180 L N 0.875 122.083 121.223 -0.023 0.000 2.418 180 L HA 0.068 4.408 4.340 -0.000 0.000 0.218 180 L C 1.275 178.111 176.870 -0.057 0.000 1.125 180 L CA 0.205 55.011 54.840 -0.057 0.000 0.835 180 L CB -0.191 41.809 42.059 -0.098 0.000 0.953 180 L HN 0.633 nan 8.230 nan 0.000 0.454 181 S N 0.877 116.567 115.700 -0.016 0.000 2.580 181 S HA 0.042 4.512 4.470 -0.000 0.000 0.274 181 S C 1.421 176.042 174.600 0.034 0.000 1.329 181 S CA -0.660 57.560 58.200 0.032 0.000 1.036 181 S CB 0.658 63.999 63.200 0.234 0.000 0.919 181 S HN 0.397 nan 8.310 nan 0.000 0.515 182 N N 2.950 121.663 118.700 0.020 0.000 2.223 182 N HA -0.116 4.624 4.740 -0.000 0.000 0.185 182 N C 0.126 175.646 175.510 0.017 0.000 1.016 182 N CA 1.032 54.089 53.050 0.012 0.000 0.863 182 N CB -0.723 37.766 38.487 0.004 0.000 0.983 182 N HN 0.729 nan 8.380 nan 0.000 0.429 183 N N -0.814 117.907 118.700 0.036 0.000 2.853 183 N HA 0.302 5.042 4.740 -0.000 0.000 0.258 183 N C -1.527 174.007 175.510 0.039 0.000 1.444 183 N CA -0.860 52.201 53.050 0.018 0.000 0.837 183 N CB 0.758 39.248 38.487 0.005 0.000 1.489 183 N HN -0.004 nan 8.380 nan 0.000 0.529 184 L N 1.051 122.271 121.223 -0.005 0.000 2.709 184 L HA 0.355 4.695 4.340 -0.000 0.000 0.236 184 L C 0.711 177.587 176.870 0.010 0.000 1.266 184 L CA -0.380 54.477 54.840 0.028 0.000 0.987 184 L CB 0.559 42.653 42.059 0.059 0.000 1.306 184 L HN 0.805 nan 8.230 nan 0.000 0.467 185 S N -0.017 115.646 115.700 -0.062 0.000 2.671 185 S HA 0.172 4.642 4.470 -0.000 0.000 0.220 185 S C 0.581 175.027 174.600 -0.257 0.000 0.951 185 S CA -0.510 57.607 58.200 -0.137 0.000 0.932 185 S CB 0.001 63.154 63.200 -0.079 0.000 0.777 185 S HN 0.471 nan 8.310 nan 0.000 0.508 186 M N -0.413 118.999 119.600 -0.313 0.000 2.777 186 M HA 0.679 5.159 4.480 -0.000 0.000 0.307 186 M C -1.593 174.323 176.300 -0.641 0.000 1.228 186 M CA -1.060 53.994 55.300 -0.410 0.000 0.871 186 M CB 0.050 32.414 32.600 -0.392 0.000 1.721 186 M HN -0.016 nan 8.290 nan 0.000 0.487 187 F N 0.770 120.520 119.950 -0.334 0.000 2.422 187 F HA 0.672 5.199 4.527 -0.000 0.000 0.333 187 F C -0.551 175.039 175.800 -0.350 0.000 1.095 187 F CA -0.223 57.566 58.000 -0.352 0.000 1.038 187 F CB 1.333 39.917 39.000 -0.694 0.000 1.156 187 F HN 0.418 nan 8.300 nan 0.000 0.483 188 F N 0.000 119.984 119.950 0.057 0.000 2.286 188 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 188 F CA 0.000 57.943 58.000 -0.095 0.000 1.383 188 F CB 0.000 38.836 39.000 -0.273 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574