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 1pzy_1_C DATA FIRST_RESID 1 DATA SEQUENCE TELTKcKVSH AIKDIDGYQG ISLLEWAcVL FHTSGYDTQA VVNDNGSTEY DATA SEQUENCE GLFQISDRFW cKSSEFPESE NIcGIScDKL LDDELDDDIA cAKKILAIKG DATA SEQUENCE IDYWKAYKPM cSEKLEQWRc EKP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.733 174.700 0.055 0.000 1.109 1 T CA 0.000 62.126 62.100 0.044 0.000 1.349 1 T CB 0.000 68.892 68.868 0.039 0.000 0.612 2 E N 4.141 124.377 120.200 0.060 0.000 1.998 2 E HA 0.428 4.778 4.350 -0.000 0.000 0.257 2 E C 0.237 176.894 176.600 0.096 0.000 1.038 2 E CA -0.394 56.058 56.400 0.087 0.000 0.869 2 E CB 0.205 29.953 29.700 0.080 0.000 1.135 2 E HN 0.471 nan 8.360 nan 0.000 0.430 3 L N 1.628 122.906 121.223 0.092 0.000 2.444 3 L HA 0.161 4.501 4.340 -0.000 0.000 0.251 3 L C 1.041 177.927 176.870 0.027 0.000 1.247 3 L CA 0.108 54.964 54.840 0.028 0.000 0.825 3 L CB 0.241 42.277 42.059 -0.038 0.000 1.129 3 L HN 0.406 nan 8.230 nan 0.000 0.527 4 T N -2.029 112.463 114.554 -0.102 0.000 2.932 4 T HA 0.228 4.578 4.350 -0.000 0.000 0.289 4 T C 0.657 175.117 174.700 -0.400 0.000 1.039 4 T CA -0.735 61.292 62.100 -0.121 0.000 1.024 4 T CB 1.711 70.542 68.868 -0.062 0.000 1.090 4 T HN 0.645 nan 8.240 nan 0.000 0.496 5 K N 0.960 121.172 120.400 -0.314 0.000 1.990 5 K HA -0.161 4.159 4.320 -0.000 0.000 0.225 5 K C 2.254 178.662 176.600 -0.321 0.000 1.053 5 K CA 2.500 58.579 56.287 -0.348 0.000 0.982 5 K CB -0.891 31.619 32.500 0.017 0.000 0.734 5 K HN 0.756 nan 8.250 nan 0.000 0.448 6 c N 0.747 119.200 118.600 -0.245 0.000 2.391 6 c HA -0.148 4.421 4.570 -0.000 0.000 0.276 6 c C 2.652 176.428 174.090 -0.523 0.000 1.217 6 c CA 1.395 57.495 56.329 -0.382 0.000 1.766 6 c CB -0.830 41.489 42.510 -0.319 0.000 2.046 6 c HN 0.642 nan 8.230 nan 0.000 0.475 7 K N 1.062 121.264 120.400 -0.330 0.000 2.020 7 K HA -0.146 4.173 4.320 -0.000 0.000 0.212 7 K C 1.727 178.202 176.600 -0.209 0.000 1.050 7 K CA 2.056 58.212 56.287 -0.219 0.000 0.929 7 K CB -0.757 31.657 32.500 -0.143 0.000 0.714 7 K HN 0.325 nan 8.250 nan 0.000 0.443 8 V N 0.279 120.012 119.914 -0.302 0.000 2.295 8 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 8 V C 2.366 178.359 176.094 -0.170 0.000 1.049 8 V CA 2.143 64.282 62.300 -0.270 0.000 1.024 8 V CB -0.826 30.708 31.823 -0.482 0.000 0.648 8 V HN 0.506 nan 8.190 nan 0.000 0.447 9 S N -1.567 114.018 115.700 -0.193 0.000 2.420 9 S HA -0.253 4.217 4.470 -0.000 0.000 0.237 9 S C 1.776 176.395 174.600 0.032 0.000 1.023 9 S CA 1.986 60.138 58.200 -0.080 0.000 0.991 9 S CB -0.375 62.766 63.200 -0.099 0.000 0.792 9 S HN 0.812 nan 8.310 nan 0.000 0.488 10 H N -0.565 118.479 119.070 -0.044 0.000 2.370 10 H HA 0.268 4.824 4.556 -0.000 0.000 0.304 10 H C 2.470 177.776 175.328 -0.036 0.000 1.055 10 H CA 0.533 56.561 56.048 -0.032 0.000 1.373 10 H CB -0.168 29.575 29.762 -0.031 0.000 1.423 10 H HN 0.467 nan 8.280 nan 0.000 0.533 11 A N 1.518 124.389 122.820 0.085 0.000 2.076 11 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 11 A C 2.004 179.593 177.584 0.009 0.000 1.160 11 A CA 1.500 53.555 52.037 0.030 0.000 0.653 11 A CB -0.825 18.177 19.000 0.005 0.000 0.801 11 A HN 0.615 nan 8.150 nan 0.000 0.455 12 I N -5.013 115.555 120.570 -0.004 0.000 3.974 12 I HA 0.309 4.479 4.170 -0.000 0.000 0.334 12 I C 1.330 177.428 176.117 -0.033 0.000 1.437 12 I CA 0.099 61.377 61.300 -0.036 0.000 1.113 12 I CB 0.087 38.038 38.000 -0.081 0.000 1.063 12 I HN 0.075 nan 8.210 nan 0.000 0.400 13 K N 1.799 122.205 120.400 0.011 0.000 2.228 13 K HA -0.271 4.049 4.320 -0.000 0.000 0.205 13 K C 1.228 177.826 176.600 -0.003 0.000 1.045 13 K CA 2.117 58.419 56.287 0.025 0.000 0.931 13 K CB -0.149 32.371 32.500 0.033 0.000 0.727 13 K HN 0.434 nan 8.250 nan 0.000 0.458 14 D N 0.010 120.391 120.400 -0.032 0.000 2.371 14 D HA -0.028 4.612 4.640 -0.000 0.000 0.234 14 D C 1.136 177.388 176.300 -0.080 0.000 1.049 14 D CA 0.410 54.377 54.000 -0.055 0.000 0.907 14 D CB 0.172 40.931 40.800 -0.068 0.000 0.891 14 D HN 0.331 nan 8.370 nan 0.000 0.531 15 I N -1.096 119.432 120.570 -0.069 0.000 4.327 15 I HA 0.048 4.217 4.170 -0.000 0.000 0.331 15 I C 0.137 176.295 176.117 0.067 0.000 1.348 15 I CA -0.231 61.028 61.300 -0.068 0.000 1.152 15 I CB 0.342 38.211 38.000 -0.219 0.000 1.151 15 I HN -0.181 nan 8.210 nan 0.000 0.410 16 D N 1.238 121.683 120.400 0.075 0.000 2.515 16 D HA -0.026 4.614 4.640 -0.000 0.000 0.232 16 D C 1.399 177.794 176.300 0.158 0.000 1.157 16 D CA 1.884 55.966 54.000 0.136 0.000 0.871 16 D CB 1.006 41.864 40.800 0.097 0.000 1.200 16 D HN 0.510 nan 8.370 nan 0.000 0.466 17 G N 2.824 111.724 108.800 0.167 0.000 2.451 17 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.253 17 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.253 17 G C 0.563 175.570 174.900 0.178 0.000 1.033 17 G CA 0.923 46.109 45.100 0.142 0.000 0.633 17 G HN 0.662 nan 8.290 nan 0.000 0.537 18 Y N 1.567 121.909 120.300 0.072 0.000 2.810 18 Y HA 0.271 4.820 4.550 -0.000 0.000 0.332 18 Y C 1.380 177.321 175.900 0.068 0.000 1.243 18 Y CA 1.157 59.293 58.100 0.059 0.000 1.537 18 Y CB 0.347 38.835 38.460 0.047 0.000 1.265 18 Y HN 0.530 nan 8.280 nan 0.000 0.572 19 Q N 3.658 123.159 119.800 -0.498 0.000 2.439 19 Q HA -0.236 4.103 4.340 -0.000 0.000 0.247 19 Q C 0.898 176.799 176.000 -0.164 0.000 0.899 19 Q CA 1.951 57.507 55.803 -0.412 0.000 1.201 19 Q CB -1.560 26.895 28.738 -0.470 0.000 1.608 19 Q HN 1.546 nan 8.270 nan 0.000 0.563 20 G N -1.778 106.979 108.800 -0.071 0.000 2.143 20 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.249 20 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.249 20 G C -0.024 174.864 174.900 -0.021 0.000 0.981 20 G CA 0.036 45.121 45.100 -0.026 0.000 0.665 20 G HN 0.385 nan 8.290 nan 0.000 0.528 21 I N 2.108 122.667 120.570 -0.017 0.000 2.353 21 I HA 0.490 4.660 4.170 -0.000 0.000 0.293 21 I C 1.173 177.337 176.117 0.078 0.000 0.992 21 I CA -0.651 60.612 61.300 -0.062 0.000 1.268 21 I CB 0.965 38.811 38.000 -0.257 0.000 1.387 21 I HN 0.366 nan 8.210 nan 0.000 0.478 22 S N 5.948 121.680 115.700 0.054 0.000 2.681 22 S HA 0.467 4.937 4.470 -0.000 0.000 0.270 22 S C 0.991 175.708 174.600 0.195 0.000 1.209 22 S CA -0.705 57.567 58.200 0.120 0.000 0.988 22 S CB 1.382 64.636 63.200 0.091 0.000 1.006 22 S HN 0.561 nan 8.310 nan 0.000 0.558 23 L N 0.268 121.607 121.223 0.193 0.000 2.313 23 L HA 0.050 4.389 4.340 -0.000 0.000 0.214 23 L C 2.111 179.096 176.870 0.191 0.000 1.119 23 L CA 0.498 55.470 54.840 0.220 0.000 0.809 23 L CB -0.535 41.619 42.059 0.158 0.000 0.933 23 L HN 0.693 nan 8.230 nan 0.000 0.449 24 L N -0.614 120.704 121.223 0.158 0.000 2.056 24 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 24 L C 2.357 179.284 176.870 0.094 0.000 1.078 24 L CA 1.393 56.342 54.840 0.181 0.000 0.749 24 L CB -0.494 41.671 42.059 0.176 0.000 0.901 24 L HN 0.279 nan 8.230 nan 0.000 0.433 25 E N -0.679 119.537 120.200 0.027 0.000 2.106 25 E HA -0.222 4.127 4.350 -0.000 0.000 0.192 25 E C 2.082 178.556 176.600 -0.210 0.000 0.984 25 E CA 1.402 57.743 56.400 -0.098 0.000 0.806 25 E CB -0.132 29.506 29.700 -0.103 0.000 0.750 25 E HN 0.477 nan 8.360 nan 0.000 0.458 26 W N 0.785 122.028 121.300 -0.095 0.000 2.409 26 W HA -0.061 4.599 4.660 -0.001 0.000 0.299 26 W C 2.587 179.021 176.519 -0.141 0.000 1.203 26 W CA 0.786 58.042 57.345 -0.148 0.000 1.298 26 W CB -0.129 29.264 29.460 -0.111 0.000 1.127 26 W HN 0.070 nan 8.180 nan 0.000 0.528 27 A N -0.388 122.529 122.820 0.161 0.000 1.873 27 A HA -0.333 3.987 4.320 -0.000 0.000 0.218 27 A C 1.936 179.419 177.584 -0.169 0.000 1.193 27 A CA 1.976 54.121 52.037 0.180 0.000 0.629 27 A CB -1.654 17.526 19.000 0.299 0.000 0.826 27 A HN 0.468 nan 8.150 nan 0.000 0.447 28 c N -1.003 117.125 118.600 -0.788 0.000 2.413 28 c HA -0.085 4.485 4.570 -0.000 0.000 0.277 28 c C 2.686 176.360 174.090 -0.693 0.000 1.228 28 c CA 1.423 56.689 56.329 -1.772 0.000 1.731 28 c CB -1.479 40.053 42.510 -1.630 0.000 2.042 28 c HN 0.428 nan 8.230 nan 0.000 0.468 29 V N 1.336 121.059 119.914 -0.318 0.000 2.287 29 V HA -0.236 3.883 4.120 -0.000 0.000 0.248 29 V C 2.496 178.578 176.094 -0.021 0.000 1.053 29 V CA 2.446 64.687 62.300 -0.098 0.000 1.027 29 V CB -0.718 30.981 31.823 -0.207 0.000 0.646 29 V HN 0.625 nan 8.190 nan 0.000 0.447 30 L N -1.312 119.914 121.223 0.004 0.000 2.093 30 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 30 L C 2.368 179.111 176.870 -0.213 0.000 1.085 30 L CA 1.627 56.471 54.840 0.006 0.000 0.755 30 L CB -0.602 41.520 42.059 0.105 0.000 0.904 30 L HN 0.390 nan 8.230 nan 0.000 0.435 31 F N 0.215 119.812 119.950 -0.588 0.000 2.134 31 F HA -0.233 4.294 4.527 -0.000 0.000 0.299 31 F C 2.648 178.131 175.800 -0.528 0.000 1.097 31 F CA 1.665 59.096 58.000 -0.948 0.000 1.264 31 F CB -0.227 38.272 39.000 -0.835 0.000 1.001 31 F HN 0.134 nan 8.300 nan 0.000 0.479 32 H N -1.161 117.739 119.070 -0.284 0.000 2.512 32 H HA 0.052 4.608 4.556 -0.000 0.000 0.279 32 H C 2.148 177.365 175.328 -0.185 0.000 0.999 32 H CA 1.535 57.444 56.048 -0.233 0.000 1.283 32 H CB -0.512 29.232 29.762 -0.029 0.000 1.421 32 H HN 0.269 nan 8.280 nan 0.000 0.554 33 T N -0.087 114.459 114.554 -0.013 0.000 2.894 33 T HA -0.066 4.283 4.350 -0.000 0.000 0.258 33 T C 1.935 176.623 174.700 -0.021 0.000 1.043 33 T CA 1.631 63.767 62.100 0.059 0.000 1.141 33 T CB 0.064 69.073 68.868 0.236 0.000 0.873 33 T HN 0.454 nan 8.240 nan 0.000 0.449 34 S N -0.876 114.759 115.700 -0.109 0.000 2.817 34 S HA 0.445 4.915 4.470 -0.000 0.000 0.262 34 S C 1.447 175.920 174.600 -0.212 0.000 1.051 34 S CA 0.489 58.626 58.200 -0.106 0.000 1.185 34 S CB 0.370 63.561 63.200 -0.015 0.000 1.152 34 S HN 0.659 nan 8.310 nan 0.000 0.653 35 G N 1.392 109.919 108.800 -0.456 0.000 2.221 35 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.265 35 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.265 35 G C 0.261 175.020 174.900 -0.235 0.000 1.041 35 G CA 0.111 44.850 45.100 -0.601 0.000 0.807 35 G HN 0.848 nan 8.290 nan 0.000 0.502 36 Y N -2.538 117.723 120.300 -0.064 0.000 4.324 36 Y HA -0.193 4.356 4.550 -0.000 0.000 0.224 36 Y C 0.905 176.792 175.900 -0.021 0.000 1.113 36 Y CA 0.616 58.700 58.100 -0.025 0.000 1.887 36 Y CB -2.147 36.337 38.460 0.040 0.000 1.602 36 Y HN 0.624 nan 8.280 nan 0.000 0.654 37 D N 0.473 120.925 120.400 0.087 0.000 2.359 37 D HA 0.303 4.943 4.640 -0.000 0.000 0.230 37 D C 1.250 177.589 176.300 0.065 0.000 1.118 37 D CA 0.489 54.529 54.000 0.066 0.000 0.844 37 D CB 0.965 41.782 40.800 0.029 0.000 1.059 37 D HN 0.252 nan 8.370 nan 0.000 0.493 38 T N 1.003 115.600 114.554 0.071 0.000 2.977 38 T HA -0.186 4.164 4.350 -0.000 0.000 0.271 38 T C 1.148 175.904 174.700 0.093 0.000 1.105 38 T CA 1.103 63.252 62.100 0.081 0.000 1.116 38 T CB -0.106 68.805 68.868 0.071 0.000 0.878 38 T HN 0.485 nan 8.240 nan 0.000 0.509 39 Q N 0.695 120.541 119.800 0.076 0.000 2.220 39 Q HA 0.532 4.872 4.340 -0.000 0.000 0.205 39 Q C 0.636 176.677 176.000 0.067 0.000 0.865 39 Q CA -0.362 55.489 55.803 0.080 0.000 0.960 39 Q CB 0.428 29.203 28.738 0.062 0.000 1.097 39 Q HN 0.654 nan 8.270 nan 0.000 0.493 40 A N 1.036 123.890 122.820 0.057 0.000 2.546 40 A HA 0.289 4.609 4.320 -0.000 0.000 0.243 40 A C -0.160 177.422 177.584 -0.002 0.000 1.063 40 A CA 0.221 52.271 52.037 0.023 0.000 0.757 40 A CB 0.379 19.389 19.000 0.017 0.000 0.991 40 A HN 0.124 nan 8.150 nan 0.000 0.503 41 V N 3.896 123.774 119.914 -0.061 0.000 2.612 41 V HA 0.470 4.589 4.120 -0.000 0.000 0.301 41 V C -0.528 175.472 176.094 -0.156 0.000 1.059 41 V CA -0.445 61.750 62.300 -0.175 0.000 0.886 41 V CB 1.637 33.356 31.823 -0.174 0.000 1.007 41 V HN 0.731 nan 8.190 nan 0.000 0.426 42 V N 3.365 123.169 119.914 -0.183 0.000 2.789 42 V HA 0.514 4.633 4.120 -0.000 0.000 0.311 42 V C -0.143 175.866 176.094 -0.142 0.000 1.073 42 V CA -0.785 61.439 62.300 -0.127 0.000 0.921 42 V CB 2.462 34.234 31.823 -0.085 0.000 1.009 42 V HN 0.842 nan 8.190 nan 0.000 0.426 43 N N 2.835 121.470 118.700 -0.109 0.000 2.918 43 N HA 0.066 4.806 4.740 -0.000 0.000 0.247 43 N C -0.586 174.877 175.510 -0.079 0.000 1.117 43 N CA -0.201 52.788 53.050 -0.102 0.000 1.005 43 N CB 0.482 38.915 38.487 -0.090 0.000 1.297 43 N HN 0.746 nan 8.380 nan 0.000 0.513 44 D N 3.267 123.623 120.400 -0.073 0.000 2.416 44 D HA 0.055 4.694 4.640 -0.000 0.000 0.240 44 D C 0.802 177.070 176.300 -0.053 0.000 1.250 44 D CA 0.485 54.451 54.000 -0.056 0.000 0.967 44 D CB -0.518 40.253 40.800 -0.048 0.000 1.059 44 D HN 0.752 nan 8.370 nan 0.000 0.512 45 N N 1.497 120.166 118.700 -0.052 0.000 1.217 45 N HA -0.294 4.446 4.740 -0.000 0.000 0.134 45 N C 1.230 176.698 175.510 -0.070 0.000 0.831 45 N CA 1.351 54.372 53.050 -0.049 0.000 0.924 45 N CB -1.285 37.181 38.487 -0.035 0.000 1.146 45 N HN 0.378 nan 8.380 nan 0.000 0.558 46 G N -0.402 108.354 108.800 -0.074 0.000 2.679 46 G HA2 0.129 4.089 3.960 -0.000 0.000 0.212 46 G HA3 0.129 4.089 3.960 -0.000 0.000 0.212 46 G C 0.562 175.348 174.900 -0.191 0.000 1.137 46 G CA 1.341 46.372 45.100 -0.116 0.000 0.787 46 G HN 0.809 nan 8.290 nan 0.000 0.534 47 S N -1.296 114.317 115.700 -0.145 0.000 2.801 47 S HA 0.797 5.267 4.470 -0.000 0.000 0.312 47 S C -0.610 173.929 174.600 -0.102 0.000 1.112 47 S CA -0.574 57.531 58.200 -0.159 0.000 0.943 47 S CB 2.150 65.311 63.200 -0.065 0.000 1.269 47 S HN -0.035 nan 8.310 nan 0.000 0.558 48 T N 1.043 115.569 114.554 -0.048 0.000 2.912 48 T HA 0.532 4.882 4.350 -0.000 0.000 0.299 48 T C -1.532 173.132 174.700 -0.059 0.000 1.052 48 T CA -0.723 61.310 62.100 -0.112 0.000 0.996 48 T CB 1.550 70.310 68.868 -0.180 0.000 1.070 48 T HN 0.686 nan 8.240 nan 0.000 0.465 49 E N 1.525 121.616 120.200 -0.182 0.000 2.187 49 E HA 0.490 4.840 4.350 -0.000 0.000 0.268 49 E C -1.376 175.124 176.600 -0.167 0.000 0.896 49 E CA -0.847 55.550 56.400 -0.005 0.000 0.766 49 E CB 1.815 31.551 29.700 0.060 0.000 1.142 49 E HN 0.522 nan 8.360 nan 0.000 0.408 50 Y N 0.653 121.035 120.300 0.137 0.000 2.429 50 Y HA 0.540 5.090 4.550 -0.000 0.000 0.342 50 Y C 0.945 176.940 175.900 0.158 0.000 1.004 50 Y CA -0.196 57.980 58.100 0.126 0.000 1.075 50 Y CB 1.996 40.523 38.460 0.113 0.000 1.214 50 Y HN 0.834 nan 8.280 nan 0.000 0.455 51 G N 1.177 110.141 108.800 0.273 0.000 2.750 51 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.228 51 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.228 51 G C 0.444 175.461 174.900 0.194 0.000 1.367 51 G CA -0.084 45.152 45.100 0.227 0.000 0.871 51 G HN 0.881 nan 8.290 nan 0.000 0.560 52 L N -0.930 120.384 121.223 0.152 0.000 2.051 52 L HA 0.009 4.349 4.340 -0.000 0.000 0.214 52 L C 2.474 179.331 176.870 -0.021 0.000 1.076 52 L CA 3.134 57.983 54.840 0.015 0.000 0.758 52 L CB -0.449 41.548 42.059 -0.103 0.000 0.890 52 L HN 0.547 nan 8.230 nan 0.000 0.433 53 F N -1.184 118.909 119.950 0.239 0.000 2.776 53 F HA 0.133 4.660 4.527 -0.000 0.000 0.300 53 F C 0.956 177.057 175.800 0.502 0.000 1.116 53 F CA -0.169 58.094 58.000 0.439 0.000 1.375 53 F CB -0.048 39.192 39.000 0.399 0.000 1.109 53 F HN 0.030 nan 8.300 nan 0.000 0.585 54 Q N 1.012 121.083 119.800 0.452 0.000 2.452 54 Q HA -0.210 4.130 4.340 -0.000 0.000 0.318 54 Q C -0.291 175.944 176.000 0.392 0.000 1.386 54 Q CA 0.589 56.593 55.803 0.335 0.000 0.872 54 Q CB -2.000 26.878 28.738 0.233 0.000 1.151 54 Q HN 0.469 nan 8.270 nan 0.000 0.417 55 I N 0.504 121.309 120.570 0.391 0.000 2.471 55 I HA 0.043 4.212 4.170 -0.000 0.000 0.286 55 I C 1.172 177.533 176.117 0.408 0.000 1.079 55 I CA 0.174 61.650 61.300 0.292 0.000 1.398 55 I CB 1.014 39.126 38.000 0.186 0.000 1.403 55 I HN 0.109 nan 8.210 nan 0.000 0.530 56 S N 3.880 119.870 115.700 0.483 0.000 2.580 56 S HA 0.047 4.517 4.470 -0.000 0.000 0.274 56 S C 0.905 175.782 174.600 0.462 0.000 1.329 56 S CA -0.733 57.749 58.200 0.470 0.000 1.036 56 S CB 0.733 64.219 63.200 0.477 0.000 0.919 56 S HN 0.726 nan 8.310 nan 0.000 0.515 57 D N 3.129 123.767 120.400 0.396 0.000 2.349 57 D HA -0.031 4.609 4.640 -0.000 0.000 0.215 57 D C 1.560 178.079 176.300 0.366 0.000 1.016 57 D CA 0.140 54.352 54.000 0.352 0.000 0.870 57 D CB -0.182 40.842 40.800 0.372 0.000 0.917 57 D HN 0.547 nan 8.370 nan 0.000 0.524 58 R N -0.527 120.127 120.500 0.255 0.000 2.096 58 R HA -0.023 4.317 4.340 -0.000 0.000 0.235 58 R C 0.888 176.888 176.300 -0.500 0.000 1.127 58 R CA 1.484 57.595 56.100 0.018 0.000 0.968 58 R CB -0.216 29.926 30.300 -0.263 0.000 0.861 58 R HN 0.308 nan 8.270 nan 0.000 0.440 59 F N -4.536 115.376 119.950 -0.064 0.000 2.767 59 F HA 0.183 4.710 4.527 -0.001 0.000 0.329 59 F C 0.833 176.251 175.800 -0.635 0.000 0.912 59 F CA -0.794 56.910 58.000 -0.493 0.000 1.115 59 F CB 0.158 38.641 39.000 -0.861 0.000 0.936 59 F HN -0.063 nan 8.300 nan 0.000 0.624 60 W N 0.682 122.091 121.300 0.182 0.000 2.704 60 W HA 0.242 4.903 4.660 0.000 0.000 0.266 60 W C 0.808 177.349 176.519 0.037 0.000 1.266 60 W CA -0.254 57.134 57.345 0.071 0.000 1.377 60 W CB -0.227 29.232 29.460 -0.002 0.000 1.082 60 W HN -0.023 nan 8.180 nan 0.000 0.608 61 c N -0.526 118.204 118.600 0.216 0.000 2.889 61 c HA 0.711 5.280 4.570 -0.000 0.000 0.307 61 c C -0.373 173.752 174.090 0.060 0.000 1.251 61 c CA -1.752 54.638 56.329 0.101 0.000 1.593 61 c CB 1.383 43.925 42.510 0.053 0.000 2.104 61 c HN 0.130 nan 8.230 nan 0.000 0.476 62 K N 1.722 122.130 120.400 0.012 0.000 2.211 62 K HA 0.641 4.961 4.320 -0.000 0.000 0.275 62 K C 0.162 176.759 176.600 -0.005 0.000 1.024 62 K CA 0.212 56.510 56.287 0.018 0.000 0.887 62 K CB 1.085 33.586 32.500 0.001 0.000 1.084 62 K HN 1.093 nan 8.250 nan 0.000 0.463 63 S N 1.439 117.172 115.700 0.056 0.000 2.810 63 S HA 0.224 4.694 4.470 -0.000 0.000 0.315 63 S C 1.055 175.698 174.600 0.072 0.000 1.138 63 S CA -0.163 58.057 58.200 0.033 0.000 0.889 63 S CB 1.143 64.396 63.200 0.088 0.000 1.236 63 S HN 0.666 nan 8.310 nan 0.000 0.548 64 S N 0.362 116.101 115.700 0.064 0.000 2.355 64 S HA -0.093 4.377 4.470 -0.000 0.000 0.222 64 S C 1.319 175.960 174.600 0.069 0.000 1.031 64 S CA 1.113 59.347 58.200 0.057 0.000 0.993 64 S CB -1.112 62.115 63.200 0.045 0.000 0.859 64 S HN 0.779 nan 8.310 nan 0.000 0.453 65 E N 0.209 120.442 120.200 0.055 0.000 2.338 65 E HA 0.105 4.455 4.350 -0.000 0.000 0.197 65 E C -0.163 176.493 176.600 0.094 0.000 1.007 65 E CA 0.540 56.943 56.400 0.004 0.000 0.849 65 E CB -0.097 29.539 29.700 -0.106 0.000 0.774 65 E HN 0.623 nan 8.360 nan 0.000 0.506 66 F N 0.048 120.002 119.950 0.007 0.000 2.584 66 F HA 0.207 4.734 4.527 -0.000 0.000 0.328 66 F C -2.116 173.676 175.800 -0.014 0.000 1.407 66 F CA -2.222 55.772 58.000 -0.011 0.000 1.145 66 F CB 1.657 40.646 39.000 -0.018 0.000 1.440 66 F HN -0.070 nan 8.300 nan 0.000 0.580 67 P HA -0.120 nan 4.420 nan 0.000 0.229 67 P C 0.922 178.223 177.300 0.001 0.000 1.160 67 P CA 0.988 64.125 63.100 0.061 0.000 0.777 67 P CB 0.122 31.852 31.700 0.051 0.000 0.814 68 E N -1.340 118.841 120.200 -0.031 0.000 2.447 68 E HA 0.067 4.416 4.350 -0.000 0.000 0.195 68 E C 0.793 177.229 176.600 -0.273 0.000 1.028 68 E CA -0.154 56.169 56.400 -0.127 0.000 0.876 68 E CB -0.357 29.276 29.700 -0.112 0.000 0.885 68 E HN -0.069 nan 8.360 nan 0.000 0.500 69 S N 1.204 116.667 115.700 -0.395 0.000 2.550 69 S HA -0.113 4.357 4.470 -0.000 0.000 0.285 69 S C 1.224 175.678 174.600 -0.244 0.000 1.326 69 S CA -0.123 57.780 58.200 -0.495 0.000 1.037 69 S CB 0.581 63.606 63.200 -0.293 0.000 0.838 69 S HN 0.239 nan 8.310 nan 0.000 0.519 70 E N 2.586 122.664 120.200 -0.203 0.000 2.204 70 E HA -0.256 4.093 4.350 -0.000 0.000 0.195 70 E C 0.843 177.378 176.600 -0.110 0.000 0.990 70 E CA 0.774 57.097 56.400 -0.129 0.000 0.821 70 E CB -0.786 28.853 29.700 -0.100 0.000 0.750 70 E HN 0.919 nan 8.360 nan 0.000 0.477 71 N N 0.606 119.250 118.700 -0.092 0.000 2.699 71 N HA -0.230 4.510 4.740 -0.000 0.000 0.256 71 N C 0.719 176.208 175.510 -0.035 0.000 0.993 71 N CA -0.127 52.900 53.050 -0.038 0.000 0.759 71 N CB -0.823 37.647 38.487 -0.028 0.000 0.906 71 N HN 0.186 nan 8.380 nan 0.000 0.541 72 I N -0.588 119.933 120.570 -0.083 0.000 2.194 72 I HA -0.349 3.820 4.170 -0.000 0.000 0.246 72 I C 2.129 178.286 176.117 0.066 0.000 1.093 72 I CA 1.348 62.609 61.300 -0.065 0.000 1.355 72 I CB -0.345 37.511 38.000 -0.239 0.000 1.046 72 I HN 0.548 nan 8.210 nan 0.000 0.413 73 c N 1.259 119.947 118.600 0.147 0.000 2.539 73 c HA 0.172 4.742 4.570 -0.000 0.000 0.271 73 c C 1.725 175.849 174.090 0.057 0.000 1.412 73 c CA 0.370 56.776 56.329 0.129 0.000 1.729 73 c CB -1.784 40.819 42.510 0.155 0.000 1.739 73 c HN 0.776 nan 8.230 nan 0.000 0.570 74 G N 1.265 110.086 108.800 0.035 0.000 2.386 74 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.295 74 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.295 74 G C -0.604 174.301 174.900 0.009 0.000 0.979 74 G CA 0.338 45.445 45.100 0.012 0.000 1.193 74 G HN 0.484 nan 8.290 nan 0.000 0.508 75 I N -0.753 119.824 120.570 0.012 0.000 2.827 75 I HA 0.571 4.741 4.170 -0.000 0.000 0.298 75 I C 0.249 176.356 176.117 -0.016 0.000 1.235 75 I CA -0.618 60.681 61.300 -0.000 0.000 1.021 75 I CB 2.184 40.187 38.000 0.006 0.000 1.259 75 I HN 0.178 nan 8.210 nan 0.000 0.427 76 S N 3.397 119.078 115.700 -0.032 0.000 2.528 76 S HA 0.121 4.591 4.470 -0.000 0.000 0.277 76 S C 1.237 175.769 174.600 -0.114 0.000 1.297 76 S CA -0.442 57.722 58.200 -0.059 0.000 1.052 76 S CB 0.450 63.622 63.200 -0.046 0.000 0.917 76 S HN 0.803 nan 8.310 nan 0.000 0.492 77 c N 3.616 122.086 118.600 -0.216 0.000 2.410 77 c HA -0.067 4.503 4.570 -0.000 0.000 0.281 77 c C 2.088 175.916 174.090 -0.436 0.000 1.318 77 c CA 0.361 56.407 56.329 -0.472 0.000 1.776 77 c CB -1.191 40.719 42.510 -1.000 0.000 1.942 77 c HN 0.821 nan 8.230 nan 0.000 0.508 78 D N 0.934 121.189 120.400 -0.242 0.000 2.178 78 D HA -0.091 4.549 4.640 -0.000 0.000 0.202 78 D C 1.915 178.198 176.300 -0.030 0.000 0.974 78 D CA 0.947 54.890 54.000 -0.095 0.000 0.841 78 D CB -0.390 40.386 40.800 -0.042 0.000 0.953 78 D HN 0.467 nan 8.370 nan 0.000 0.478 79 K N 0.529 120.907 120.400 -0.036 0.000 2.504 79 K HA 0.044 4.364 4.320 -0.000 0.000 0.195 79 K C 1.598 178.212 176.600 0.024 0.000 1.036 79 K CA 0.063 56.349 56.287 -0.002 0.000 0.984 79 K CB -0.035 32.461 32.500 -0.008 0.000 0.788 79 K HN 0.283 nan 8.250 nan 0.000 0.488 80 L N 0.628 121.868 121.223 0.029 0.000 2.685 80 L HA 0.171 4.511 4.340 -0.000 0.000 0.233 80 L C 1.197 178.153 176.870 0.144 0.000 1.173 80 L CA 0.065 54.962 54.840 0.095 0.000 0.961 80 L CB -0.003 42.128 42.059 0.119 0.000 1.217 80 L HN 0.002 nan 8.230 nan 0.000 0.478 81 L N -1.199 120.091 121.223 0.112 0.000 2.920 81 L HA 0.152 4.492 4.340 -0.000 0.000 0.257 81 L C 0.557 177.478 176.870 0.087 0.000 1.150 81 L CA -0.274 54.641 54.840 0.124 0.000 0.959 81 L CB 0.213 42.357 42.059 0.141 0.000 1.321 81 L HN 0.272 nan 8.230 nan 0.000 0.555 82 D N -1.401 119.040 120.400 0.068 0.000 2.425 82 D HA 0.006 4.646 4.640 -0.000 0.000 0.274 82 D C 0.309 176.641 176.300 0.054 0.000 1.242 82 D CA -0.290 53.741 54.000 0.053 0.000 1.060 82 D CB 0.441 41.264 40.800 0.039 0.000 1.112 82 D HN -0.164 nan 8.370 nan 0.000 0.561 83 D N -1.202 119.223 120.400 0.042 0.000 2.363 83 D HA 0.042 4.682 4.640 -0.000 0.000 0.214 83 D C -0.374 175.947 176.300 0.035 0.000 1.093 83 D CA 0.120 54.144 54.000 0.039 0.000 0.837 83 D CB 0.246 41.064 40.800 0.031 0.000 0.948 83 D HN 0.427 nan 8.370 nan 0.000 0.507 84 E N 1.125 121.346 120.200 0.035 0.000 2.035 84 E HA 0.224 4.574 4.350 -0.000 0.000 0.271 84 E C 0.870 177.494 176.600 0.039 0.000 0.953 84 E CA -0.188 56.228 56.400 0.028 0.000 0.777 84 E CB 1.346 31.056 29.700 0.018 0.000 1.104 84 E HN 0.090 nan 8.360 nan 0.000 0.408 85 L N 2.583 123.833 121.223 0.045 0.000 2.591 85 L HA -0.012 4.328 4.340 -0.000 0.000 0.228 85 L C 1.296 178.183 176.870 0.029 0.000 1.133 85 L CA 0.084 54.968 54.840 0.073 0.000 0.880 85 L CB -0.157 41.965 42.059 0.104 0.000 1.033 85 L HN 0.481 nan 8.230 nan 0.000 0.450 86 D N 1.467 121.868 120.400 0.001 0.000 2.104 86 D HA -0.213 4.426 4.640 -0.000 0.000 0.194 86 D C 1.362 177.630 176.300 -0.052 0.000 0.994 86 D CA 1.986 55.968 54.000 -0.030 0.000 0.830 86 D CB 0.022 40.807 40.800 -0.024 0.000 0.959 86 D HN 0.548 nan 8.370 nan 0.000 0.452 87 D N 0.410 120.790 120.400 -0.034 0.000 2.323 87 D HA -0.103 4.536 4.640 -0.000 0.000 0.209 87 D C 1.094 177.353 176.300 -0.068 0.000 0.973 87 D CA 0.561 54.534 54.000 -0.045 0.000 0.874 87 D CB -0.383 40.404 40.800 -0.021 0.000 0.930 87 D HN 0.097 nan 8.370 nan 0.000 0.521 88 D N 0.710 121.077 120.400 -0.056 0.000 2.137 88 D HA 0.043 4.683 4.640 -0.000 0.000 0.202 88 D C 2.194 178.245 176.300 -0.416 0.000 0.970 88 D CA 0.524 54.464 54.000 -0.100 0.000 0.837 88 D CB -0.100 40.783 40.800 0.139 0.000 0.981 88 D HN 0.225 nan 8.370 nan 0.000 0.475 89 I N 1.008 121.376 120.570 -0.336 0.000 2.286 89 I HA -0.248 3.921 4.170 -0.000 0.000 0.248 89 I C 2.324 178.215 176.117 -0.376 0.000 1.115 89 I CA 0.899 61.921 61.300 -0.463 0.000 1.392 89 I CB -0.225 37.640 38.000 -0.225 0.000 1.065 89 I HN -0.025 nan 8.210 nan 0.000 0.418 90 A N -0.203 122.474 122.820 -0.239 0.000 1.873 90 A HA -0.270 4.050 4.320 -0.000 0.000 0.215 90 A C 2.541 180.029 177.584 -0.159 0.000 1.186 90 A CA 1.795 53.728 52.037 -0.174 0.000 0.616 90 A CB -1.319 17.614 19.000 -0.112 0.000 0.823 90 A HN 0.588 nan 8.150 nan 0.000 0.442 91 c N -0.605 117.897 118.600 -0.163 0.000 2.429 91 c HA 0.082 4.652 4.570 -0.000 0.000 0.277 91 c C 3.171 177.140 174.090 -0.202 0.000 1.262 91 c CA 1.188 57.445 56.329 -0.121 0.000 1.733 91 c CB -1.375 41.086 42.510 -0.083 0.000 2.010 91 c HN 0.674 nan 8.230 nan 0.000 0.483 92 A N 0.570 123.179 122.820 -0.352 0.000 1.892 92 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 92 A C 2.188 179.722 177.584 -0.083 0.000 1.188 92 A CA 2.113 53.967 52.037 -0.305 0.000 0.631 92 A CB -0.654 17.763 19.000 -0.972 0.000 0.822 92 A HN 0.778 nan 8.150 nan 0.000 0.447 93 K N -0.266 120.065 120.400 -0.116 0.000 2.032 93 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 93 K C 2.151 178.848 176.600 0.162 0.000 1.048 93 K CA 1.761 58.102 56.287 0.090 0.000 0.927 93 K CB -0.215 32.224 32.500 -0.102 0.000 0.712 93 K HN 0.433 nan 8.250 nan 0.000 0.441 94 K N 0.817 121.244 120.400 0.045 0.000 2.032 94 K HA -0.114 4.206 4.320 -0.000 0.000 0.209 94 K C 2.139 178.757 176.600 0.031 0.000 1.048 94 K CA 1.383 57.722 56.287 0.087 0.000 0.927 94 K CB -0.200 32.371 32.500 0.119 0.000 0.712 94 K HN 0.130 nan 8.250 nan 0.000 0.441 95 I N 1.238 121.660 120.570 -0.247 0.000 2.264 95 I HA -0.302 3.867 4.170 -0.000 0.000 0.248 95 I C 2.216 178.252 176.117 -0.135 0.000 1.111 95 I CA 1.141 62.045 61.300 -0.660 0.000 1.382 95 I CB -0.258 37.057 38.000 -1.142 0.000 1.060 95 I HN 0.179 nan 8.210 nan 0.000 0.418 96 L N 0.370 121.654 121.223 0.101 0.000 2.056 96 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 96 L C 2.781 179.678 176.870 0.045 0.000 1.078 96 L CA 1.383 56.316 54.840 0.156 0.000 0.749 96 L CB -0.547 41.627 42.059 0.192 0.000 0.901 96 L HN 0.245 nan 8.230 nan 0.000 0.433 97 A N -0.314 122.557 122.820 0.086 0.000 1.930 97 A HA -0.047 4.273 4.320 -0.000 0.000 0.215 97 A C 2.127 179.758 177.584 0.079 0.000 1.176 97 A CA 0.980 53.058 52.037 0.068 0.000 0.632 97 A CB -0.297 18.799 19.000 0.159 0.000 0.819 97 A HN 0.330 nan 8.150 nan 0.000 0.445 98 I N -1.407 119.237 120.570 0.123 0.000 2.385 98 I HA -0.062 4.108 4.170 -0.000 0.000 0.244 98 I C 2.462 178.669 176.117 0.150 0.000 1.089 98 I CA 1.519 62.915 61.300 0.160 0.000 1.410 98 I CB -0.070 38.108 38.000 0.296 0.000 1.117 98 I HN 0.292 nan 8.210 nan 0.000 0.429 99 K N 0.337 120.830 120.400 0.155 0.000 2.287 99 K HA 0.255 4.575 4.320 -0.000 0.000 0.199 99 K C 0.596 177.255 176.600 0.098 0.000 1.061 99 K CA 0.820 57.191 56.287 0.140 0.000 0.976 99 K CB 0.764 33.383 32.500 0.198 0.000 0.898 99 K HN 0.367 nan 8.250 nan 0.000 0.492 100 G N 0.778 109.631 108.800 0.088 0.000 2.541 100 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.686 100 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.686 100 G C 0.063 175.069 174.900 0.178 0.000 1.286 100 G CA -0.282 44.871 45.100 0.089 0.000 0.894 100 G HN 0.117 nan 8.290 nan 0.000 0.575 101 I N 0.147 120.776 120.570 0.099 0.000 2.530 101 I HA -0.019 4.151 4.170 -0.000 0.000 0.257 101 I C 1.884 178.136 176.117 0.225 0.000 1.179 101 I CA 2.200 63.547 61.300 0.078 0.000 1.440 101 I CB -0.170 37.557 38.000 -0.455 0.000 1.087 101 I HN 0.481 nan 8.210 nan 0.000 0.440 102 D N -0.881 119.625 120.400 0.177 0.000 2.392 102 D HA -0.217 4.423 4.640 -0.000 0.000 0.228 102 D C 1.745 178.125 176.300 0.134 0.000 1.003 102 D CA 0.658 54.765 54.000 0.178 0.000 0.917 102 D CB -0.306 40.572 40.800 0.131 0.000 0.890 102 D HN 0.560 nan 8.370 nan 0.000 0.532 103 Y N 0.081 120.368 120.300 -0.021 0.000 2.224 103 Y HA -0.128 4.421 4.550 -0.001 0.000 0.289 103 Y C 0.593 176.296 175.900 -0.329 0.000 1.146 103 Y CA 0.820 58.749 58.100 -0.284 0.000 1.182 103 Y CB 0.008 38.037 38.460 -0.719 0.000 0.983 103 Y HN -0.059 nan 8.280 nan 0.000 0.524 104 W N 3.699 125.047 121.300 0.081 0.000 2.430 104 W HA 0.140 4.800 4.660 0.000 0.000 0.380 104 W C 0.816 177.334 176.519 -0.002 0.000 1.045 104 W CA -0.540 56.822 57.345 0.028 0.000 1.547 104 W CB 0.292 29.812 29.460 0.100 0.000 1.554 104 W HN 0.253 nan 8.180 nan 0.000 0.378 105 K N 1.866 122.274 120.400 0.012 0.000 2.286 105 K HA -0.184 4.136 4.320 -0.000 0.000 0.203 105 K C 1.961 178.596 176.600 0.059 0.000 1.045 105 K CA 1.471 57.767 56.287 0.015 0.000 0.935 105 K CB 0.091 32.555 32.500 -0.060 0.000 0.737 105 K HN 0.341 nan 8.250 nan 0.000 0.460 106 A N 0.366 123.248 122.820 0.104 0.000 2.167 106 A HA -0.113 4.207 4.320 -0.000 0.000 0.214 106 A C 1.789 179.418 177.584 0.075 0.000 1.151 106 A CA 0.425 52.500 52.037 0.063 0.000 0.735 106 A CB -0.403 18.658 19.000 0.102 0.000 0.802 106 A HN 0.350 nan 8.150 nan 0.000 0.467 107 Y N 0.982 121.284 120.300 0.003 0.000 2.049 107 Y HA -0.246 4.303 4.550 -0.000 0.000 0.277 107 Y C 2.292 178.158 175.900 -0.056 0.000 1.143 107 Y CA 2.393 60.460 58.100 -0.055 0.000 1.115 107 Y CB -0.457 37.971 38.460 -0.053 0.000 0.975 107 Y HN 0.273 nan 8.280 nan 0.000 0.487 108 K N -0.103 120.182 120.400 -0.192 0.000 2.063 108 K HA -0.139 4.180 4.320 -0.000 0.000 0.208 108 K C -0.711 175.760 176.600 -0.215 0.000 1.048 108 K CA 1.683 57.799 56.287 -0.285 0.000 0.928 108 K CB -0.966 31.482 32.500 -0.088 0.000 0.713 108 K HN 0.364 nan 8.250 nan 0.000 0.442 109 P HA -0.052 nan 4.420 nan 0.000 0.222 109 P C 0.947 178.172 177.300 -0.124 0.000 1.157 109 P CA 1.066 64.098 63.100 -0.113 0.000 0.816 109 P CB 0.290 31.938 31.700 -0.086 0.000 0.813 110 M N -1.426 118.087 119.600 -0.145 0.000 2.421 110 M HA 0.139 4.619 4.480 -0.000 0.000 0.258 110 M C 0.818 177.097 176.300 -0.035 0.000 1.122 110 M CA 0.471 55.694 55.300 -0.128 0.000 1.078 110 M CB -0.515 31.875 32.600 -0.350 0.000 1.380 110 M HN -0.050 nan 8.290 nan 0.000 0.499 111 c N 0.450 118.969 118.600 -0.135 0.000 2.660 111 c HA 0.373 4.943 4.570 -0.000 0.000 0.265 111 c C 1.141 175.073 174.090 -0.262 0.000 1.573 111 c CA -0.423 55.817 56.329 -0.149 0.000 1.751 111 c CB -1.042 41.389 42.510 -0.132 0.000 3.033 111 c HN 0.295 nan 8.230 nan 0.000 0.511 112 S N 2.327 117.890 115.700 -0.228 0.000 2.457 112 S HA 0.309 4.779 4.470 -0.000 0.000 0.237 112 S C -0.090 174.458 174.600 -0.086 0.000 1.213 112 S CA -0.248 57.820 58.200 -0.220 0.000 1.218 112 S CB -0.319 62.727 63.200 -0.257 0.000 0.922 112 S HN 0.909 nan 8.310 nan 0.000 0.488 113 E N -0.611 119.575 120.200 -0.023 0.000 2.343 113 E HA 0.139 4.489 4.350 -0.000 0.000 0.275 113 E C -1.471 175.178 176.600 0.082 0.000 1.225 113 E CA -1.247 55.165 56.400 0.020 0.000 0.947 113 E CB -0.156 29.549 29.700 0.007 0.000 1.273 113 E HN -0.067 nan 8.360 nan 0.000 0.405 114 K N 0.906 121.352 120.400 0.077 0.000 3.730 114 K HA -0.195 4.124 4.320 -0.000 0.000 0.276 114 K C 0.568 177.290 176.600 0.203 0.000 0.904 114 K CA 0.949 57.294 56.287 0.096 0.000 0.741 114 K CB -1.385 31.161 32.500 0.076 0.000 1.542 114 K HN 0.479 nan 8.250 nan 0.000 0.446 115 L N -0.105 121.239 121.223 0.201 0.000 2.463 115 L HA -0.054 4.286 4.340 -0.000 0.000 0.219 115 L C 1.980 178.997 176.870 0.245 0.000 1.088 115 L CA 0.257 55.296 54.840 0.332 0.000 0.849 115 L CB -0.123 42.058 42.059 0.204 0.000 1.012 115 L HN 0.304 nan 8.230 nan 0.000 0.468 116 E N 1.467 121.736 120.200 0.115 0.000 2.086 116 E HA -0.353 3.997 4.350 -0.000 0.000 0.200 116 E C 1.908 178.514 176.600 0.010 0.000 1.012 116 E CA 1.934 58.368 56.400 0.057 0.000 0.812 116 E CB -0.821 28.892 29.700 0.021 0.000 0.743 116 E HN 0.671 nan 8.360 nan 0.000 0.453 117 Q N 0.002 119.751 119.800 -0.085 0.000 2.234 117 Q HA -0.165 4.175 4.340 -0.000 0.000 0.206 117 Q C 1.357 177.170 176.000 -0.311 0.000 0.980 117 Q CA 1.431 57.081 55.803 -0.255 0.000 0.869 117 Q CB -0.667 27.810 28.738 -0.435 0.000 0.912 117 Q HN 0.508 nan 8.270 nan 0.000 0.436 118 W N 1.745 123.044 121.300 -0.001 0.000 3.077 118 W HA 0.178 4.838 4.660 -0.000 0.000 0.245 118 W C 0.857 177.386 176.519 0.017 0.000 1.316 118 W CA -0.608 56.745 57.345 0.013 0.000 1.537 118 W CB 0.306 29.792 29.460 0.043 0.000 1.131 118 W HN 0.045 nan 8.180 nan 0.000 0.695 119 R N 1.228 121.817 120.500 0.149 0.000 2.543 119 R HA 0.198 4.538 4.340 -0.000 0.000 0.277 119 R C -0.506 175.828 176.300 0.055 0.000 1.074 119 R CA -0.242 55.919 56.100 0.103 0.000 1.076 119 R CB 0.604 30.945 30.300 0.068 0.000 0.993 119 R HN 0.021 nan 8.270 nan 0.000 0.459 120 c N 5.627 124.257 118.600 0.050 0.000 2.251 120 c HA 0.303 4.873 4.570 -0.000 0.000 0.323 120 c C 1.124 175.234 174.090 0.034 0.000 1.241 120 c CA -0.660 55.676 56.329 0.011 0.000 1.601 120 c CB 0.432 42.916 42.510 -0.045 0.000 2.251 120 c HN 0.940 nan 8.230 nan 0.000 0.488 121 E N 2.255 122.468 120.200 0.021 0.000 2.208 121 E HA -0.076 4.273 4.350 -0.000 0.000 0.193 121 E C 0.723 177.350 176.600 0.044 0.000 0.988 121 E CA 0.510 56.927 56.400 0.029 0.000 0.828 121 E CB 0.074 29.781 29.700 0.012 0.000 0.763 121 E HN 0.700 nan 8.360 nan 0.000 0.478 122 K N 2.313 122.742 120.400 0.048 0.000 2.416 122 K HA 0.072 4.392 4.320 -0.000 0.000 0.283 122 K C -2.224 174.467 176.600 0.152 0.000 1.037 122 K CA -1.393 54.940 56.287 0.077 0.000 0.995 122 K CB 0.527 33.064 32.500 0.062 0.000 0.938 122 K HN -0.248 nan 8.250 nan 0.000 0.475 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 63.135 63.100 0.058 0.000 0.800 123 P CB 0.000 31.709 31.700 0.014 0.000 0.726