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 1xn4_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRLMPHYSKG KTAFLCVDLQ EAFSKRIENF ANCVFVANRL ARLHELVPEN DATA SEQUENCE TKYIVTEHYP KGLGRIVPGI TLPQTAHLIE KTRFSCIVPQ VEELLEDVDN DATA SEQUENCE AVVFGIEGHA CILQTVADLL DMNKRVFLPK DGLGSQKKTD FKAAMKLMGS DATA SEQUENCE WSPNCEITTS ESILLQMTKD AMDPNFKKIS KLLKEEPPIP L 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.659 174.600 0.098 0.000 1.055 2 S CA 0.000 58.248 58.200 0.079 0.000 1.107 2 S CB 0.000 63.249 63.200 0.082 0.000 0.593 3 R N 1.634 122.198 120.500 0.107 0.000 2.453 3 R HA 0.506 4.846 4.340 0.000 0.000 0.233 3 R C -0.258 176.141 176.300 0.165 0.000 0.895 3 R CA 0.337 56.508 56.100 0.117 0.000 1.028 3 R CB 0.448 30.794 30.300 0.078 0.000 1.255 3 R HN 0.534 nan 8.270 nan 0.000 0.571 4 L N 0.287 121.600 121.223 0.150 0.000 2.403 4 L HA 0.469 4.810 4.340 0.000 0.000 0.253 4 L C -0.435 176.430 176.870 -0.007 0.000 1.045 4 L CA -1.295 53.612 54.840 0.112 0.000 0.845 4 L CB 2.192 44.275 42.059 0.040 0.000 1.447 4 L HN -0.019 nan 8.230 nan 0.000 0.411 5 M N 3.592 122.988 119.600 -0.339 0.000 2.284 5 M HA 0.082 4.562 4.480 0.000 0.000 0.351 5 M C -2.156 174.050 176.300 -0.157 0.000 1.443 5 M CA -1.118 53.882 55.300 -0.501 0.000 1.031 5 M CB 0.048 32.257 32.600 -0.652 0.000 1.893 5 M HN 0.150 nan 8.290 nan 0.000 0.456 6 P HA -0.005 nan 4.420 nan 0.000 0.274 6 P C -0.594 176.710 177.300 0.007 0.000 1.246 6 P CA -0.209 62.892 63.100 0.003 0.000 0.795 6 P CB 0.290 32.010 31.700 0.033 0.000 1.006 7 H N 1.594 120.618 119.070 -0.077 0.000 3.001 7 H HA -0.103 4.453 4.556 0.000 0.000 0.334 7 H C 0.949 176.188 175.328 -0.150 0.000 1.034 7 H CA 0.490 56.447 56.048 -0.153 0.000 1.420 7 H CB 0.364 29.983 29.762 -0.239 0.000 1.405 7 H HN 0.471 nan 8.280 nan 0.000 0.593 8 Y N 2.318 122.344 120.300 -0.456 0.000 2.365 8 Y HA -0.258 4.292 4.550 0.000 0.000 0.287 8 Y C 2.274 178.133 175.900 -0.068 0.000 1.162 8 Y CA 0.864 58.828 58.100 -0.226 0.000 1.260 8 Y CB -0.616 37.706 38.460 -0.231 0.000 0.976 8 Y HN 0.439 nan 8.280 nan 0.000 0.548 9 S N -0.000 115.625 115.700 -0.125 0.000 2.428 9 S HA -0.107 4.363 4.470 0.000 0.000 0.230 9 S C 0.913 175.559 174.600 0.077 0.000 1.014 9 S CA 0.280 58.534 58.200 0.089 0.000 0.957 9 S CB -0.274 62.993 63.200 0.112 0.000 0.784 9 S HN 0.483 nan 8.310 nan 0.000 0.499 10 K N 1.886 122.324 120.400 0.064 0.000 2.285 10 K HA 0.460 4.780 4.320 0.000 0.000 0.286 10 K C 0.843 177.470 176.600 0.045 0.000 1.072 10 K CA 0.477 56.791 56.287 0.046 0.000 0.913 10 K CB 0.040 32.564 32.500 0.040 0.000 1.067 10 K HN 0.435 nan 8.250 nan 0.000 0.479 11 G N 3.371 112.194 108.800 0.039 0.000 2.645 11 G HA2 -0.282 3.678 3.960 0.000 0.000 0.246 11 G HA3 -0.282 3.678 3.960 0.000 0.000 0.246 11 G C -1.113 173.805 174.900 0.031 0.000 1.322 11 G CA -0.466 44.654 45.100 0.034 0.000 0.898 11 G HN 0.603 nan 8.290 nan 0.000 0.573 12 K N -0.010 120.402 120.400 0.019 0.000 2.324 12 K HA 0.655 4.975 4.320 0.000 0.000 0.253 12 K C -0.693 175.895 176.600 -0.020 0.000 0.932 12 K CA -0.554 55.732 56.287 -0.002 0.000 0.799 12 K CB 2.099 34.592 32.500 -0.013 0.000 1.154 12 K HN 0.586 nan 8.250 nan 0.000 0.425 13 T N 0.825 115.337 114.554 -0.071 0.000 2.856 13 T HA 0.610 4.960 4.350 0.000 0.000 0.283 13 T C -0.981 173.540 174.700 -0.299 0.000 1.008 13 T CA -0.810 61.212 62.100 -0.131 0.000 0.997 13 T CB 1.686 70.478 68.868 -0.127 0.000 0.992 13 T HN 0.613 nan 8.240 nan 0.000 0.454 14 A N 2.713 125.374 122.820 -0.265 0.000 2.332 14 A HA 0.750 5.070 4.320 0.000 0.000 0.300 14 A C -0.596 176.854 177.584 -0.224 0.000 1.153 14 A CA -0.810 51.041 52.037 -0.309 0.000 0.764 14 A CB 0.306 19.204 19.000 -0.170 0.000 1.174 14 A HN 0.789 nan 8.150 nan 0.000 0.467 15 F N 1.557 121.499 119.950 -0.014 0.000 2.418 15 F HA 0.474 5.002 4.527 0.000 0.000 0.341 15 F C 0.317 175.934 175.800 -0.304 0.000 1.120 15 F CA -0.506 57.477 58.000 -0.028 0.000 1.232 15 F CB 1.005 40.019 39.000 0.023 0.000 1.175 15 F HN 0.402 nan 8.300 nan 0.000 0.569 16 L N 4.536 125.633 121.223 -0.209 0.000 2.485 16 L HA 0.349 4.689 4.340 0.000 0.000 0.260 16 L C -0.980 175.244 176.870 -1.078 0.000 0.998 16 L CA -0.551 53.987 54.840 -0.505 0.000 0.883 16 L CB 1.011 42.909 42.059 -0.268 0.000 1.196 16 L HN 0.789 nan 8.230 nan 0.000 0.443 17 C N 5.388 124.083 119.300 -1.007 0.000 2.322 17 C HA 0.617 5.077 4.460 0.000 0.000 0.343 17 C C 0.202 174.950 174.990 -0.405 0.000 1.190 17 C CA -0.505 57.999 59.018 -0.858 0.000 1.704 17 C CB -0.209 27.358 27.740 -0.289 0.000 2.293 17 C HN 0.672 nan 8.230 nan 0.000 0.523 18 V N 7.733 127.432 119.914 -0.358 0.000 2.370 18 V HA 0.446 4.566 4.120 0.000 0.000 0.283 18 V C 0.182 176.218 176.094 -0.096 0.000 1.023 18 V CA 0.046 62.237 62.300 -0.182 0.000 0.857 18 V CB 0.960 32.682 31.823 -0.169 0.000 0.985 18 V HN 1.010 nan 8.190 nan 0.000 0.443 19 D N 3.543 123.931 120.400 -0.021 0.000 2.882 19 D HA -0.216 4.424 4.640 0.000 0.000 0.229 19 D C 0.283 176.641 176.300 0.095 0.000 1.167 19 D CA 1.298 55.324 54.000 0.044 0.000 0.759 19 D CB -1.181 39.600 40.800 -0.032 0.000 1.088 19 D HN 0.606 nan 8.370 nan 0.000 0.425 20 L N 0.600 121.888 121.223 0.108 0.000 2.382 20 L HA 0.062 4.402 4.340 0.000 0.000 0.259 20 L C 1.119 178.212 176.870 0.372 0.000 1.291 20 L CA 0.472 55.442 54.840 0.216 0.000 1.176 20 L CB -0.219 41.864 42.059 0.040 0.000 1.373 20 L HN -0.004 nan 8.230 nan 0.000 0.426 21 Q N -0.069 120.018 119.800 0.478 0.000 2.333 21 Q HA 0.135 4.475 4.340 0.000 0.000 0.266 21 Q C 0.725 176.916 176.000 0.318 0.000 1.053 21 Q CA -0.636 55.396 55.803 0.382 0.000 0.890 21 Q CB 1.699 30.651 28.738 0.357 0.000 1.337 21 Q HN 0.244 nan 8.270 nan 0.000 0.474 22 E N 0.852 121.150 120.200 0.163 0.000 2.077 22 E HA -0.202 4.148 4.350 0.000 0.000 0.193 22 E C 1.495 178.048 176.600 -0.079 0.000 0.989 22 E CA 1.885 58.307 56.400 0.037 0.000 0.800 22 E CB -0.206 29.513 29.700 0.030 0.000 0.746 22 E HN 0.687 nan 8.360 nan 0.000 0.452 23 A N -0.783 121.971 122.820 -0.110 0.000 2.076 23 A HA -0.102 4.218 4.320 0.000 0.000 0.220 23 A C 1.706 179.016 177.584 -0.457 0.000 1.160 23 A CA 1.236 53.086 52.037 -0.311 0.000 0.653 23 A CB -0.677 18.065 19.000 -0.430 0.000 0.801 23 A HN 0.400 nan 8.150 nan 0.000 0.455 24 F N -0.211 119.658 119.950 -0.135 0.000 2.731 24 F HA 0.003 4.530 4.527 0.000 0.000 0.298 24 F C 2.555 178.013 175.800 -0.572 0.000 1.106 24 F CA 0.590 58.477 58.000 -0.189 0.000 1.329 24 F CB 0.043 39.048 39.000 0.010 0.000 1.100 24 F HN 0.286 nan 8.300 nan 0.000 0.592 25 S N 0.425 115.660 115.700 -0.775 0.000 2.374 25 S HA -0.220 4.250 4.470 0.000 0.000 0.227 25 S C 1.776 176.039 174.600 -0.561 0.000 1.037 25 S CA 1.254 58.673 58.200 -1.301 0.000 1.024 25 S CB -0.271 62.524 63.200 -0.675 0.000 0.861 25 S HN 0.217 nan 8.310 nan 0.000 0.456 26 K N 0.583 120.814 120.400 -0.283 0.000 2.353 26 K HA 0.279 4.599 4.320 0.000 0.000 0.195 26 K C 1.729 178.287 176.600 -0.070 0.000 1.031 26 K CA 0.064 56.274 56.287 -0.130 0.000 1.079 26 K CB 0.086 32.530 32.500 -0.094 0.000 0.857 26 K HN 0.460 nan 8.250 nan 0.000 0.535 27 R N 0.206 120.670 120.500 -0.060 0.000 2.300 27 R HA 0.274 4.614 4.340 0.000 0.000 0.199 27 R C 0.393 176.736 176.300 0.071 0.000 0.920 27 R CA 0.186 56.296 56.100 0.017 0.000 1.046 27 R CB 0.337 30.661 30.300 0.041 0.000 0.984 27 R HN 0.018 nan 8.270 nan 0.000 0.493 28 I N -0.256 120.360 120.570 0.077 0.000 2.530 28 I HA 0.126 4.296 4.170 0.000 0.000 0.297 28 I C 1.243 177.420 176.117 0.101 0.000 1.011 28 I CA -0.490 60.884 61.300 0.123 0.000 1.107 28 I CB 2.305 40.450 38.000 0.241 0.000 1.285 28 I HN -0.084 nan 8.210 nan 0.000 0.436 29 E N 3.826 124.059 120.200 0.056 0.000 2.033 29 E HA -0.160 4.190 4.350 0.000 0.000 0.189 29 E C 1.114 177.745 176.600 0.053 0.000 0.979 29 E CA 1.029 57.449 56.400 0.034 0.000 0.802 29 E CB 0.173 29.866 29.700 -0.011 0.000 0.763 29 E HN 0.762 nan 8.360 nan 0.000 0.449 30 N N 0.463 119.181 118.700 0.030 0.000 2.327 30 N HA -0.071 4.669 4.740 0.000 0.000 0.231 30 N C 0.841 176.403 175.510 0.086 0.000 1.130 30 N CA -0.146 52.918 53.050 0.024 0.000 0.845 30 N CB -0.363 38.090 38.487 -0.055 0.000 1.073 30 N HN 0.157 nan 8.380 nan 0.000 0.496 31 F N 1.766 121.726 119.950 0.017 0.000 2.161 31 F HA -0.055 4.472 4.527 0.000 0.000 0.300 31 F C 2.252 178.092 175.800 0.067 0.000 1.089 31 F CA 1.445 59.477 58.000 0.052 0.000 1.282 31 F CB -0.088 38.955 39.000 0.071 0.000 1.010 31 F HN 0.236 nan 8.300 nan 0.000 0.485 32 A N 0.100 123.023 122.820 0.171 0.000 1.933 32 A HA -0.205 4.115 4.320 0.000 0.000 0.218 32 A C 1.921 179.528 177.584 0.039 0.000 1.175 32 A CA 1.918 54.014 52.037 0.099 0.000 0.628 32 A CB -0.822 18.244 19.000 0.110 0.000 0.814 32 A HN 0.470 nan 8.150 nan 0.000 0.444 33 N N -0.608 118.104 118.700 0.021 0.000 2.331 33 N HA -0.075 4.665 4.740 0.000 0.000 0.180 33 N C 1.404 176.949 175.510 0.059 0.000 1.019 33 N CA 1.243 54.315 53.050 0.036 0.000 0.881 33 N CB -0.653 37.828 38.487 -0.010 0.000 0.972 33 N HN 0.527 nan 8.380 nan 0.000 0.435 34 C N -0.799 118.479 119.300 -0.036 0.000 2.450 34 C HA 0.107 4.567 4.460 0.000 0.000 0.279 34 C C 2.624 177.565 174.990 -0.082 0.000 1.335 34 C CA 0.080 59.061 59.018 -0.062 0.000 1.749 34 C CB -0.730 26.914 27.740 -0.160 0.000 1.963 34 C HN 0.205 nan 8.230 nan 0.000 0.501 35 V N 0.425 120.244 119.914 -0.159 0.000 2.379 35 V HA -0.182 3.938 4.120 0.000 0.000 0.245 35 V C 2.052 178.155 176.094 0.015 0.000 1.044 35 V CA 2.024 64.269 62.300 -0.092 0.000 1.036 35 V CB -0.784 30.983 31.823 -0.094 0.000 0.664 35 V HN 0.543 nan 8.190 nan 0.000 0.453 36 F N 0.826 120.729 119.950 -0.078 0.000 2.095 36 F HA -0.192 4.335 4.527 0.000 0.000 0.298 36 F C 2.207 177.946 175.800 -0.100 0.000 1.104 36 F CA 1.999 59.956 58.000 -0.071 0.000 1.232 36 F CB -0.335 38.629 39.000 -0.061 0.000 0.987 36 F HN -0.036 nan 8.300 nan 0.000 0.475 37 V N 0.631 120.508 119.914 -0.061 0.000 2.427 37 V HA -0.277 3.843 4.120 0.000 0.000 0.248 37 V C 2.758 178.606 176.094 -0.409 0.000 1.051 37 V CA 1.631 63.774 62.300 -0.261 0.000 1.048 37 V CB -1.537 30.199 31.823 -0.145 0.000 0.666 37 V HN 0.515 nan 8.190 nan 0.000 0.456 38 A N 0.402 123.117 122.820 -0.175 0.000 1.908 38 A HA -0.250 4.070 4.320 0.000 0.000 0.218 38 A C 2.091 179.663 177.584 -0.019 0.000 1.181 38 A CA 2.159 54.240 52.037 0.073 0.000 0.627 38 A CB -0.621 18.542 19.000 0.272 0.000 0.818 38 A HN 0.586 nan 8.150 nan 0.000 0.445 39 N N -0.703 117.905 118.700 -0.154 0.000 2.216 39 N HA -0.123 4.617 4.740 0.000 0.000 0.183 39 N C 1.863 177.183 175.510 -0.317 0.000 1.017 39 N CA 1.288 54.210 53.050 -0.213 0.000 0.861 39 N CB -0.438 37.922 38.487 -0.211 0.000 0.986 39 N HN 0.656 nan 8.380 nan 0.000 0.428 40 R N 0.681 120.894 120.500 -0.478 0.000 2.091 40 R HA -0.034 4.306 4.340 0.000 0.000 0.238 40 R C 1.721 177.785 176.300 -0.392 0.000 1.136 40 R CA 0.979 56.785 56.100 -0.490 0.000 0.959 40 R CB -0.119 29.817 30.300 -0.607 0.000 0.856 40 R HN 0.077 nan 8.270 nan 0.000 0.437 41 L N 0.402 121.360 121.223 -0.443 0.000 2.217 41 L HA 0.011 4.351 4.340 0.000 0.000 0.211 41 L C 2.478 179.208 176.870 -0.234 0.000 1.107 41 L CA 1.569 56.090 54.840 -0.532 0.000 0.783 41 L CB -1.246 40.332 42.059 -0.802 0.000 0.919 41 L HN 0.355 nan 8.230 nan 0.000 0.442 42 A N -0.174 122.565 122.820 -0.136 0.000 1.898 42 A HA -0.164 4.156 4.320 0.000 0.000 0.216 42 A C 2.324 179.830 177.584 -0.129 0.000 1.181 42 A CA 0.926 52.803 52.037 -0.267 0.000 0.620 42 A CB -0.250 18.510 19.000 -0.400 0.000 0.819 42 A HN 0.254 nan 8.150 nan 0.000 0.442 43 R N -0.756 119.652 120.500 -0.154 0.000 2.092 43 R HA -0.049 4.292 4.340 0.000 0.000 0.231 43 R C 2.077 178.316 176.300 -0.102 0.000 1.119 43 R CA 1.260 57.284 56.100 -0.126 0.000 0.970 43 R CB -1.333 28.875 30.300 -0.153 0.000 0.864 43 R HN 0.540 nan 8.270 nan 0.000 0.440 44 L N 0.637 121.784 121.223 -0.126 0.000 2.042 44 L HA -0.211 4.129 4.340 0.000 0.000 0.210 44 L C 2.521 179.415 176.870 0.039 0.000 1.076 44 L CA 2.067 56.847 54.840 -0.101 0.000 0.749 44 L CB -0.644 41.303 42.059 -0.186 0.000 0.893 44 L HN 0.226 nan 8.230 nan 0.000 0.432 45 H N -0.274 118.852 119.070 0.094 0.000 2.352 45 H HA -0.187 4.369 4.556 0.000 0.000 0.299 45 H C 2.020 177.416 175.328 0.115 0.000 1.097 45 H CA 2.324 58.565 56.048 0.321 0.000 1.311 45 H CB -0.060 29.995 29.762 0.488 0.000 1.377 45 H HN 0.554 nan 8.280 nan 0.000 0.504 46 E N -0.074 120.062 120.200 -0.107 0.000 2.150 46 E HA -0.102 4.248 4.350 0.000 0.000 0.193 46 E C 2.273 178.776 176.600 -0.162 0.000 0.985 46 E CA 1.022 57.316 56.400 -0.177 0.000 0.814 46 E CB 0.050 29.698 29.700 -0.087 0.000 0.752 46 E HN 0.516 nan 8.360 nan 0.000 0.466 47 L N 0.174 121.315 121.223 -0.136 0.000 2.072 47 L HA -0.049 4.291 4.340 0.000 0.000 0.205 47 L C 0.798 177.564 176.870 -0.172 0.000 1.079 47 L CA 0.598 55.352 54.840 -0.143 0.000 0.752 47 L CB 0.231 42.199 42.059 -0.152 0.000 0.906 47 L HN -0.067 nan 8.230 nan 0.000 0.436 48 V N 0.658 120.456 119.914 -0.192 0.000 2.313 48 V HA 0.193 4.313 4.120 0.000 0.000 0.262 48 V C -1.786 174.221 176.094 -0.144 0.000 1.011 48 V CA -0.687 61.501 62.300 -0.187 0.000 0.858 48 V CB 0.926 32.548 31.823 -0.334 0.000 1.104 48 V HN 0.043 nan 8.190 nan 0.000 0.456 49 P HA 0.068 nan 4.420 nan 0.000 0.245 49 P C 0.881 178.141 177.300 -0.067 0.000 1.206 49 P CA 0.481 63.434 63.100 -0.245 0.000 0.781 49 P CB 0.759 32.301 31.700 -0.264 0.000 0.994 50 E N 0.259 120.443 120.200 -0.027 0.000 2.107 50 E HA -0.064 4.286 4.350 0.000 0.000 0.191 50 E C 1.501 178.121 176.600 0.033 0.000 0.982 50 E CA 1.002 57.412 56.400 0.016 0.000 0.809 50 E CB -0.463 29.256 29.700 0.031 0.000 0.756 50 E HN 0.250 nan 8.360 nan 0.000 0.459 51 N N -0.008 118.715 118.700 0.038 0.000 2.220 51 N HA 0.026 4.766 4.740 0.000 0.000 0.195 51 N C -0.184 175.327 175.510 0.001 0.000 1.123 51 N CA 0.536 53.611 53.050 0.042 0.000 0.874 51 N CB 0.909 39.452 38.487 0.093 0.000 0.995 51 N HN 0.194 nan 8.380 nan 0.000 0.498 52 T N -1.696 112.863 114.554 0.009 0.000 2.912 52 T HA 0.624 4.974 4.350 0.000 0.000 0.288 52 T C -0.401 174.382 174.700 0.137 0.000 1.030 52 T CA -0.691 61.384 62.100 -0.040 0.000 1.020 52 T CB 2.572 71.456 68.868 0.028 0.000 1.056 52 T HN -0.202 nan 8.240 nan 0.000 0.480 53 K N 0.950 121.318 120.400 -0.053 0.000 2.422 53 K HA 0.433 4.753 4.320 0.000 0.000 0.251 53 K C -1.925 174.588 176.600 -0.146 0.000 0.933 53 K CA -0.841 55.447 56.287 0.002 0.000 0.798 53 K CB 2.531 34.970 32.500 -0.101 0.000 1.238 53 K HN 0.694 nan 8.250 nan 0.000 0.428 54 Y N 2.811 122.929 120.300 -0.304 0.000 2.334 54 Y HA 0.451 5.001 4.550 0.000 0.000 0.336 54 Y C -0.900 174.996 175.900 -0.008 0.000 0.960 54 Y CA -0.702 57.291 58.100 -0.178 0.000 1.164 54 Y CB 0.750 38.980 38.460 -0.383 0.000 1.155 54 Y HN 0.414 nan 8.280 nan 0.000 0.478 55 I N 6.534 126.999 120.570 -0.175 0.000 2.406 55 I HA 0.454 4.624 4.170 0.000 0.000 0.290 55 I C -1.135 174.900 176.117 -0.137 0.000 0.999 55 I CA -1.056 60.200 61.300 -0.073 0.000 1.124 55 I CB 1.726 39.660 38.000 -0.110 0.000 1.289 55 I HN 0.210 nan 8.210 nan 0.000 0.441 56 V N 3.988 123.908 119.914 0.010 0.000 2.448 56 V HA 0.490 4.610 4.120 0.000 0.000 0.295 56 V C 0.190 176.287 176.094 0.005 0.000 1.025 56 V CA -0.564 61.742 62.300 0.009 0.000 0.859 56 V CB 1.849 33.743 31.823 0.117 0.000 0.988 56 V HN 0.853 nan 8.190 nan 0.000 0.431 57 T N 1.253 115.795 114.554 -0.020 0.000 2.824 57 T HA 0.676 5.026 4.350 0.000 0.000 0.280 57 T C -0.607 174.123 174.700 0.050 0.000 0.995 57 T CA -0.722 61.383 62.100 0.008 0.000 1.009 57 T CB 1.690 70.553 68.868 -0.009 0.000 0.955 57 T HN 0.674 nan 8.240 nan 0.000 0.452 58 E N 1.679 121.918 120.200 0.065 0.000 2.191 58 E HA 0.216 4.566 4.350 0.000 0.000 0.263 58 E C -1.286 175.385 176.600 0.119 0.000 0.881 58 E CA -0.739 55.720 56.400 0.098 0.000 0.757 58 E CB 1.443 31.183 29.700 0.067 0.000 1.147 58 E HN 0.780 nan 8.360 nan 0.000 0.414 59 H N 2.565 121.689 119.070 0.090 0.000 2.594 59 H HA 0.091 4.647 4.556 0.000 0.000 0.304 59 H C -0.983 174.453 175.328 0.180 0.000 1.068 59 H CA -0.318 55.791 56.048 0.102 0.000 1.308 59 H CB 0.104 29.935 29.762 0.114 0.000 1.409 59 H HN 0.594 nan 8.280 nan 0.000 0.460 60 Y N 4.830 124.932 120.300 -0.329 0.000 2.976 60 Y HA -0.250 4.300 4.550 0.000 0.000 0.184 60 Y C -1.967 173.907 175.900 -0.043 0.000 1.493 60 Y CA -0.243 57.737 58.100 -0.200 0.000 0.851 60 Y CB -0.670 37.660 38.460 -0.216 0.000 1.355 60 Y HN 0.744 nan 8.280 nan 0.000 0.382 61 P HA -0.223 nan 4.420 nan 0.000 0.211 61 P C 1.567 178.848 177.300 -0.032 0.000 1.179 61 P CA 2.112 65.199 63.100 -0.021 0.000 0.910 61 P CB 0.121 31.790 31.700 -0.052 0.000 0.785 62 K N 0.483 120.799 120.400 -0.140 0.000 2.107 62 K HA -0.116 4.204 4.320 0.000 0.000 0.211 62 K C 1.134 177.742 176.600 0.013 0.000 1.049 62 K CA 1.842 58.071 56.287 -0.096 0.000 0.927 62 K CB -1.364 31.031 32.500 -0.174 0.000 0.714 62 K HN 0.155 nan 8.250 nan 0.000 0.452 63 G N 0.520 109.398 108.800 0.129 0.000 2.663 63 G HA2 0.421 4.381 3.960 0.000 0.000 0.320 63 G HA3 0.421 4.381 3.960 0.000 0.000 0.320 63 G C -0.989 174.049 174.900 0.231 0.000 0.937 63 G CA -0.547 44.747 45.100 0.323 0.000 1.332 63 G HN 0.292 nan 8.290 nan 0.000 0.461 64 L N 0.137 121.420 121.223 0.100 0.000 3.721 64 L HA -0.066 4.274 4.340 0.000 0.000 0.625 64 L C 0.712 177.619 176.870 0.062 0.000 1.186 64 L CA 1.418 56.279 54.840 0.034 0.000 0.961 64 L CB -1.112 40.927 42.059 -0.033 0.000 1.418 64 L HN 1.059 nan 8.230 nan 0.000 0.838 65 G N 1.198 110.046 108.800 0.080 0.000 2.405 65 G HA2 0.631 4.591 3.960 0.000 0.000 0.312 65 G HA3 0.631 4.591 3.960 0.000 0.000 0.312 65 G C -1.318 173.641 174.900 0.099 0.000 1.579 65 G CA -0.640 44.534 45.100 0.124 0.000 0.933 65 G HN 0.386 nan 8.290 nan 0.000 0.628 66 R N 1.853 122.422 120.500 0.115 0.000 2.808 66 R HA 0.403 4.743 4.340 0.000 0.000 0.254 66 R C -0.851 175.524 176.300 0.126 0.000 1.145 66 R CA -0.796 55.362 56.100 0.096 0.000 1.066 66 R CB 0.876 31.216 30.300 0.065 0.000 1.268 66 R HN 0.990 nan 8.270 nan 0.000 0.447 67 I N 4.504 125.146 120.570 0.121 0.000 2.906 67 I HA -0.007 4.163 4.170 0.000 0.000 0.301 67 I C -0.296 175.905 176.117 0.140 0.000 1.221 67 I CA 0.647 62.030 61.300 0.138 0.000 1.435 67 I CB 0.498 38.565 38.000 0.112 0.000 1.345 67 I HN 0.423 nan 8.210 nan 0.000 0.558 68 V N 11.474 131.501 119.914 0.188 0.000 2.540 68 V HA 0.052 4.172 4.120 0.000 0.000 0.297 68 V C -0.986 175.188 176.094 0.133 0.000 1.024 68 V CA -0.597 61.819 62.300 0.193 0.000 1.105 68 V CB 0.371 32.386 31.823 0.321 0.000 0.938 68 V HN 0.800 nan 8.190 nan 0.000 0.482 69 P HA -0.083 nan 4.420 nan 0.000 0.226 69 P C 1.433 178.774 177.300 0.068 0.000 1.146 69 P CA 1.220 64.364 63.100 0.073 0.000 0.773 69 P CB 0.209 31.945 31.700 0.060 0.000 0.772 70 G N 0.088 108.942 108.800 0.090 0.000 2.471 70 G HA2 -0.071 3.889 3.960 0.000 0.000 0.219 70 G HA3 -0.071 3.889 3.960 0.000 0.000 0.219 70 G C 0.754 175.687 174.900 0.054 0.000 1.125 70 G CA 0.027 45.174 45.100 0.079 0.000 0.775 70 G HN 0.283 nan 8.290 nan 0.000 0.548 71 I N 2.204 122.808 120.570 0.057 0.000 2.304 71 I HA 0.212 4.382 4.170 0.000 0.000 0.291 71 I C 0.075 176.201 176.117 0.015 0.000 1.018 71 I CA -0.516 60.805 61.300 0.035 0.000 1.260 71 I CB 1.611 39.650 38.000 0.066 0.000 1.390 71 I HN -0.091 nan 8.210 nan 0.000 0.475 72 T N 5.332 119.874 114.554 -0.020 0.000 2.794 72 T HA 0.411 4.761 4.350 0.000 0.000 0.304 72 T C 0.007 174.656 174.700 -0.084 0.000 0.973 72 T CA -0.877 61.200 62.100 -0.039 0.000 0.972 72 T CB 0.187 69.029 68.868 -0.044 0.000 0.952 72 T HN 0.132 nan 8.240 nan 0.000 0.509 73 L N 4.467 125.646 121.223 -0.072 0.000 2.439 73 L HA 0.399 4.740 4.340 0.000 0.000 0.269 73 L C -1.728 175.059 176.870 -0.140 0.000 1.179 73 L CA -2.210 52.549 54.840 -0.136 0.000 0.828 73 L CB -0.586 41.450 42.059 -0.038 0.000 1.106 73 L HN 0.459 nan 8.230 nan 0.000 0.467 74 P HA 0.130 nan 4.420 nan 0.000 0.270 74 P C 0.356 177.646 177.300 -0.018 0.000 1.223 74 P CA -0.334 62.722 63.100 -0.074 0.000 0.785 74 P CB 0.523 32.238 31.700 0.024 0.000 0.923 75 Q N -0.140 119.664 119.800 0.007 0.000 2.297 75 Q HA -0.063 4.277 4.340 0.000 0.000 0.204 75 Q C 0.955 176.961 176.000 0.009 0.000 0.962 75 Q CA 1.443 57.247 55.803 0.002 0.000 0.879 75 Q CB -0.377 28.359 28.738 -0.002 0.000 0.947 75 Q HN 0.609 nan 8.270 nan 0.000 0.462 76 T N -2.583 112.013 114.554 0.069 0.000 3.223 76 T HA 0.529 4.879 4.350 0.000 0.000 0.259 76 T C 0.282 175.031 174.700 0.081 0.000 1.015 76 T CA -0.276 61.874 62.100 0.084 0.000 0.908 76 T CB 0.367 69.361 68.868 0.211 0.000 1.054 76 T HN 0.120 nan 8.240 nan 0.000 0.567 77 A N 1.864 124.711 122.820 0.044 0.000 2.366 77 A HA 0.391 4.711 4.320 0.000 0.000 0.272 77 A C -0.017 177.581 177.584 0.023 0.000 1.135 77 A CA -0.593 51.515 52.037 0.119 0.000 0.804 77 A CB -0.023 19.051 19.000 0.124 0.000 1.064 77 A HN 0.681 nan 8.150 nan 0.000 0.499 78 H N 3.633 122.752 119.070 0.081 0.000 2.818 78 H HA 0.303 4.859 4.556 0.000 0.000 0.269 78 H C -0.812 174.539 175.328 0.039 0.000 1.277 78 H CA -0.403 55.672 56.048 0.046 0.000 1.290 78 H CB 0.310 30.087 29.762 0.025 0.000 1.479 78 H HN 0.605 nan 8.280 nan 0.000 0.507 79 L N 3.046 124.333 121.223 0.106 0.000 2.265 79 L HA 0.401 4.741 4.340 0.000 0.000 0.288 79 L C 0.022 176.925 176.870 0.054 0.000 1.058 79 L CA -0.518 54.368 54.840 0.077 0.000 0.809 79 L CB 0.672 42.769 42.059 0.064 0.000 1.179 79 L HN 0.318 nan 8.230 nan 0.000 0.429 80 I N 0.030 120.627 120.570 0.044 0.000 2.846 80 I HA 0.674 4.844 4.170 0.000 0.000 0.307 80 I C -0.831 175.295 176.117 0.015 0.000 1.053 80 I CA -0.785 60.531 61.300 0.025 0.000 1.050 80 I CB 2.077 40.090 38.000 0.022 0.000 1.239 80 I HN 0.781 nan 8.210 nan 0.000 0.439 81 E N 2.941 123.140 120.200 -0.002 0.000 2.210 81 E HA 0.562 4.912 4.350 0.000 0.000 0.266 81 E C -1.249 175.329 176.600 -0.036 0.000 0.883 81 E CA -0.765 55.625 56.400 -0.018 0.000 0.761 81 E CB 2.247 31.924 29.700 -0.038 0.000 1.156 81 E HN 0.605 nan 8.360 nan 0.000 0.412 82 K N -0.735 119.640 120.400 -0.043 0.000 2.466 82 K HA 0.509 4.829 4.320 0.000 0.000 0.260 82 K C 0.159 176.660 176.600 -0.165 0.000 1.011 82 K CA -0.865 55.384 56.287 -0.063 0.000 0.871 82 K CB 0.978 33.471 32.500 -0.012 0.000 1.404 82 K HN 0.395 nan 8.250 nan 0.000 0.450 83 T N -3.588 110.860 114.554 -0.177 0.000 2.975 83 T HA 0.221 4.571 4.350 0.000 0.000 0.261 83 T C 0.316 174.862 174.700 -0.257 0.000 0.984 83 T CA -0.260 61.648 62.100 -0.319 0.000 0.911 83 T CB -0.019 68.750 68.868 -0.165 0.000 1.127 83 T HN 0.495 nan 8.240 nan 0.000 0.514 84 R N 0.438 120.872 120.500 -0.110 0.000 2.389 84 R HA 0.424 4.764 4.340 0.000 0.000 0.295 84 R C 0.185 176.489 176.300 0.006 0.000 1.075 84 R CA -0.530 55.532 56.100 -0.063 0.000 1.005 84 R CB 0.113 30.419 30.300 0.010 0.000 0.987 84 R HN 0.166 nan 8.270 nan 0.000 0.452 85 F N 1.177 121.219 119.950 0.154 0.000 2.126 85 F HA -0.158 4.369 4.527 0.000 0.000 0.299 85 F C 1.701 177.504 175.800 0.005 0.000 1.096 85 F CA 1.020 59.043 58.000 0.038 0.000 1.255 85 F CB -0.235 38.757 39.000 -0.014 0.000 0.997 85 F HN 0.416 nan 8.300 nan 0.000 0.479 86 S N -0.279 115.539 115.700 0.196 0.000 2.510 86 S HA 0.032 4.502 4.470 0.000 0.000 0.279 86 S C 0.582 175.217 174.600 0.059 0.000 1.284 86 S CA -0.836 57.422 58.200 0.096 0.000 1.059 86 S CB 0.396 63.641 63.200 0.074 0.000 0.901 86 S HN 0.291 nan 8.310 nan 0.000 0.491 87 C N 6.368 125.685 119.300 0.029 0.000 2.340 87 C HA 0.299 4.759 4.460 0.000 0.000 0.375 87 C C 0.598 175.584 174.990 -0.006 0.000 1.306 87 C CA -0.474 58.549 59.018 0.008 0.000 1.622 87 C CB -2.302 25.425 27.740 -0.022 0.000 1.719 87 C HN 0.652 nan 8.230 nan 0.000 0.592 88 I N 2.272 122.843 120.570 0.003 0.000 2.361 88 I HA 0.255 4.425 4.170 0.000 0.000 0.282 88 I C -0.012 176.104 176.117 -0.002 0.000 1.075 88 I CA 0.132 61.428 61.300 -0.007 0.000 1.205 88 I CB 0.285 38.278 38.000 -0.012 0.000 1.406 88 I HN 0.073 nan 8.210 nan 0.000 0.481 89 V N 4.024 123.934 119.914 -0.007 0.000 2.815 89 V HA 0.533 4.653 4.120 0.000 0.000 0.314 89 V C -1.953 174.135 176.094 -0.010 0.000 1.064 89 V CA -1.912 60.385 62.300 -0.006 0.000 0.952 89 V CB 1.306 33.126 31.823 -0.006 0.000 1.020 89 V HN 0.241 nan 8.190 nan 0.000 0.439 90 P HA -0.274 nan 4.420 nan 0.000 0.222 90 P C 1.597 178.891 177.300 -0.009 0.000 1.155 90 P CA 1.966 65.061 63.100 -0.009 0.000 0.890 90 P CB 0.147 31.843 31.700 -0.007 0.000 0.790 91 Q N -0.911 118.885 119.800 -0.007 0.000 2.084 91 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 91 Q C 2.096 178.090 176.000 -0.011 0.000 0.978 91 Q CA 1.931 57.732 55.803 -0.003 0.000 0.844 91 Q CB -0.468 28.273 28.738 0.005 0.000 0.898 91 Q HN 0.295 nan 8.270 nan 0.000 0.426 92 V N -2.626 117.277 119.914 -0.019 0.000 3.052 92 V HA -0.031 4.089 4.120 0.000 0.000 0.254 92 V C 1.548 177.618 176.094 -0.041 0.000 1.100 92 V CA 0.872 63.150 62.300 -0.037 0.000 1.112 92 V CB -0.273 31.526 31.823 -0.040 0.000 0.738 92 V HN 0.174 nan 8.190 nan 0.000 0.469 93 E N 1.879 122.061 120.200 -0.029 0.000 2.077 93 E HA -0.247 4.104 4.350 0.000 0.000 0.193 93 E C 2.217 178.799 176.600 -0.030 0.000 0.989 93 E CA 1.925 58.308 56.400 -0.028 0.000 0.800 93 E CB -0.125 29.563 29.700 -0.021 0.000 0.746 93 E HN 0.954 nan 8.360 nan 0.000 0.452 94 E N 0.645 120.829 120.200 -0.026 0.000 2.285 94 E HA -0.125 4.225 4.350 0.000 0.000 0.194 94 E C 1.974 178.553 176.600 -0.036 0.000 0.997 94 E CA 0.358 56.744 56.400 -0.024 0.000 0.845 94 E CB -0.067 29.625 29.700 -0.015 0.000 0.782 94 E HN 0.118 nan 8.360 nan 0.000 0.491 95 L N 0.723 121.915 121.223 -0.053 0.000 2.478 95 L HA 0.090 4.430 4.340 0.000 0.000 0.223 95 L C 1.439 178.254 176.870 -0.092 0.000 1.140 95 L CA 1.050 55.836 54.840 -0.090 0.000 0.842 95 L CB 0.142 42.121 42.059 -0.134 0.000 0.953 95 L HN 0.150 nan 8.230 nan 0.000 0.452 96 L N -1.409 119.774 121.223 -0.067 0.000 2.965 96 L HA 0.188 4.528 4.340 0.000 0.000 0.254 96 L C 1.483 178.329 176.870 -0.040 0.000 1.220 96 L CA -0.055 54.750 54.840 -0.058 0.000 1.023 96 L CB -0.065 41.962 42.059 -0.054 0.000 1.355 96 L HN 0.154 nan 8.230 nan 0.000 0.545 97 E N 0.896 121.075 120.200 -0.035 0.000 2.347 97 E HA -0.157 4.194 4.350 0.000 0.000 0.196 97 E C 0.668 177.257 176.600 -0.019 0.000 1.008 97 E CA 1.119 57.504 56.400 -0.024 0.000 0.852 97 E CB 0.247 29.936 29.700 -0.020 0.000 0.783 97 E HN 0.568 nan 8.360 nan 0.000 0.505 98 D N -0.856 119.530 120.400 -0.022 0.000 2.520 98 D HA 0.023 4.663 4.640 0.000 0.000 0.223 98 D C 0.104 176.394 176.300 -0.016 0.000 1.186 98 D CA -0.077 53.914 54.000 -0.015 0.000 0.821 98 D CB 0.121 40.914 40.800 -0.012 0.000 1.072 98 D HN -0.158 nan 8.370 nan 0.000 0.518 99 V N 1.424 121.324 119.914 -0.024 0.000 2.439 99 V HA 0.251 4.371 4.120 0.000 0.000 0.282 99 V C 0.246 176.335 176.094 -0.008 0.000 1.039 99 V CA -0.355 61.930 62.300 -0.025 0.000 0.913 99 V CB 1.750 33.544 31.823 -0.048 0.000 0.983 99 V HN -0.153 nan 8.190 nan 0.000 0.460 100 D N 1.972 122.378 120.400 0.011 0.000 2.388 100 D HA 0.129 4.770 4.640 0.000 0.000 0.208 100 D C 0.102 176.439 176.300 0.062 0.000 1.035 100 D CA 0.480 54.499 54.000 0.031 0.000 0.875 100 D CB 0.264 41.088 40.800 0.041 0.000 0.984 100 D HN 0.591 nan 8.370 nan 0.000 0.508 101 N N -0.202 118.544 118.700 0.078 0.000 2.312 101 N HA 0.739 5.479 4.740 0.000 0.000 0.296 101 N C -1.382 174.196 175.510 0.112 0.000 1.193 101 N CA -0.803 52.344 53.050 0.161 0.000 0.773 101 N CB 2.288 40.929 38.487 0.257 0.000 1.435 101 N HN -0.052 nan 8.380 nan 0.000 0.484 102 A N 0.371 123.294 122.820 0.172 0.000 2.408 102 A HA 0.563 4.883 4.320 0.000 0.000 0.295 102 A C -1.424 176.306 177.584 0.244 0.000 1.040 102 A CA -0.587 51.527 52.037 0.129 0.000 0.707 102 A CB 0.892 19.919 19.000 0.045 0.000 1.235 102 A HN 0.403 nan 8.150 nan 0.000 0.418 103 V N 3.481 123.575 119.914 0.301 0.000 2.304 103 V HA 0.304 4.424 4.120 0.000 0.000 0.269 103 V C -0.135 176.183 176.094 0.374 0.000 1.036 103 V CA -0.436 62.116 62.300 0.420 0.000 0.840 103 V CB 0.887 33.065 31.823 0.592 0.000 1.036 103 V HN 0.613 nan 8.190 nan 0.000 0.466 104 V N 6.914 126.974 119.914 0.243 0.000 2.383 104 V HA 0.596 4.716 4.120 0.000 0.000 0.275 104 V C -0.315 175.893 176.094 0.190 0.000 1.036 104 V CA -0.378 61.976 62.300 0.090 0.000 0.889 104 V CB 0.587 32.429 31.823 0.031 0.000 0.985 104 V HN 0.770 nan 8.190 nan 0.000 0.459 105 F N 2.374 122.329 119.950 0.009 0.000 2.588 105 F HA 1.003 5.530 4.527 0.000 0.000 0.314 105 F C 0.172 175.962 175.800 -0.017 0.000 1.134 105 F CA 0.022 58.025 58.000 0.005 0.000 0.961 105 F CB 1.663 40.663 39.000 -0.000 0.000 1.239 105 F HN 0.796 nan 8.300 nan 0.000 0.448 106 G N 2.170 111.018 108.800 0.079 0.000 2.419 106 G HA2 0.406 4.366 3.960 0.000 0.000 0.061 106 G HA3 0.406 4.366 3.960 0.000 0.000 0.061 106 G C -2.052 172.847 174.900 -0.001 0.000 0.907 106 G CA 0.096 45.189 45.100 -0.012 0.000 1.174 106 G HN 1.235 nan 8.290 nan 0.000 0.468 107 I N 0.500 121.029 120.570 -0.068 0.000 2.739 107 I HA 0.449 4.619 4.170 0.000 0.000 0.288 107 I C -1.585 174.384 176.117 -0.245 0.000 1.582 107 I CA -0.520 60.709 61.300 -0.119 0.000 1.035 107 I CB 2.045 39.969 38.000 -0.126 0.000 1.432 107 I HN 0.501 nan 8.210 nan 0.000 0.444 108 E N 4.484 124.519 120.200 -0.275 0.000 2.242 108 E HA 0.391 4.741 4.350 0.000 0.000 0.275 108 E C 0.639 177.152 176.600 -0.144 0.000 1.002 108 E CA -0.008 56.262 56.400 -0.216 0.000 0.841 108 E CB 1.678 31.134 29.700 -0.407 0.000 1.109 108 E HN 0.876 nan 8.360 nan 0.000 0.394 109 G N 1.965 110.792 108.800 0.044 0.000 2.440 109 G HA2 -0.293 3.667 3.960 0.000 0.000 0.218 109 G HA3 -0.293 3.667 3.960 0.000 0.000 0.218 109 G C 1.171 176.043 174.900 -0.046 0.000 1.154 109 G CA 1.092 46.208 45.100 0.026 0.000 0.767 109 G HN 0.680 nan 8.290 nan 0.000 0.552 110 H N -0.462 118.591 119.070 -0.028 0.000 2.544 110 H HA 0.519 5.075 4.556 0.000 0.000 0.269 110 H C 1.976 177.277 175.328 -0.044 0.000 0.970 110 H CA 0.812 56.831 56.048 -0.049 0.000 1.219 110 H CB -0.138 29.605 29.762 -0.032 0.000 1.421 110 H HN 0.365 nan 8.280 nan 0.000 0.555 111 A N 1.129 123.659 122.820 -0.484 0.000 2.686 111 A HA 0.125 4.445 4.320 0.000 0.000 0.221 111 A C 2.529 180.017 177.584 -0.160 0.000 2.249 111 A CA 0.517 52.348 52.037 -0.344 0.000 1.005 111 A CB -0.720 18.006 19.000 -0.456 0.000 1.391 111 A HN 0.393 nan 8.150 nan 0.000 0.536 112 C N 0.377 119.593 119.300 -0.140 0.000 2.436 112 C HA -0.061 4.399 4.460 0.000 0.000 0.277 112 C C 2.579 177.548 174.990 -0.036 0.000 1.241 112 C CA 0.786 59.776 59.018 -0.046 0.000 1.721 112 C CB -1.305 26.382 27.740 -0.087 0.000 2.043 112 C HN 0.552 nan 8.230 nan 0.000 0.472 113 I N 0.782 121.314 120.570 -0.063 0.000 2.118 113 I HA -0.199 3.971 4.170 0.000 0.000 0.241 113 I C 2.527 178.653 176.117 0.016 0.000 1.070 113 I CA 1.665 62.948 61.300 -0.028 0.000 1.327 113 I CB -1.464 36.519 38.000 -0.028 0.000 1.034 113 I HN 0.317 nan 8.210 nan 0.000 0.405 114 L N 0.764 121.996 121.223 0.015 0.000 2.012 114 L HA -0.241 4.099 4.340 0.000 0.000 0.210 114 L C 2.587 179.546 176.870 0.149 0.000 1.073 114 L CA 1.856 56.754 54.840 0.097 0.000 0.748 114 L CB -0.513 41.585 42.059 0.065 0.000 0.891 114 L HN 0.266 nan 8.230 nan 0.000 0.431 115 Q N -1.840 118.005 119.800 0.076 0.000 2.311 115 Q HA -0.100 4.240 4.340 0.000 0.000 0.203 115 Q C 1.885 177.911 176.000 0.042 0.000 0.954 115 Q CA 1.538 57.378 55.803 0.062 0.000 0.885 115 Q CB 0.003 28.778 28.738 0.061 0.000 0.963 115 Q HN 0.534 nan 8.270 nan 0.000 0.471 116 T N 0.759 115.337 114.554 0.039 0.000 2.770 116 T HA -0.110 4.240 4.350 0.000 0.000 0.263 116 T C 2.115 176.824 174.700 0.015 0.000 1.039 116 T CA 1.553 63.663 62.100 0.017 0.000 1.142 116 T CB -0.256 68.612 68.868 0.000 0.000 0.868 116 T HN 0.322 nan 8.240 nan 0.000 0.435 117 V N 0.943 120.889 119.914 0.053 0.000 2.515 117 V HA 0.050 4.170 4.120 0.000 0.000 0.250 117 V C 2.654 178.757 176.094 0.014 0.000 1.058 117 V CA 1.367 63.709 62.300 0.070 0.000 1.064 117 V CB -1.551 30.366 31.823 0.156 0.000 0.675 117 V HN 0.418 nan 8.190 nan 0.000 0.461 118 A N 0.286 123.091 122.820 -0.024 0.000 1.898 118 A HA -0.197 4.123 4.320 0.000 0.000 0.216 118 A C 2.030 179.504 177.584 -0.184 0.000 1.181 118 A CA 1.914 53.797 52.037 -0.256 0.000 0.620 118 A CB -0.771 18.058 19.000 -0.284 0.000 0.819 118 A HN 0.553 nan 8.150 nan 0.000 0.442 119 D N -0.468 119.876 120.400 -0.094 0.000 2.144 119 D HA -0.084 4.556 4.640 0.000 0.000 0.200 119 D C 1.738 177.995 176.300 -0.071 0.000 0.978 119 D CA 0.782 54.738 54.000 -0.073 0.000 0.833 119 D CB -0.150 40.627 40.800 -0.038 0.000 0.961 119 D HN 0.225 nan 8.370 nan 0.000 0.470 120 L N 0.588 121.775 121.223 -0.059 0.000 2.141 120 L HA -0.059 4.281 4.340 0.000 0.000 0.209 120 L C 2.318 179.145 176.870 -0.073 0.000 1.094 120 L CA 0.976 55.784 54.840 -0.054 0.000 0.763 120 L CB -0.732 41.305 42.059 -0.037 0.000 0.908 120 L HN 0.066 nan 8.230 nan 0.000 0.437 121 L N -1.214 119.948 121.223 -0.102 0.000 2.156 121 L HA -0.158 4.182 4.340 0.000 0.000 0.208 121 L C 1.825 178.622 176.870 -0.122 0.000 1.095 121 L CA 0.669 55.434 54.840 -0.125 0.000 0.770 121 L CB -0.365 41.581 42.059 -0.188 0.000 0.914 121 L HN 0.176 nan 8.230 nan 0.000 0.439 122 D N -0.343 119.983 120.400 -0.123 0.000 2.269 122 D HA -0.109 4.531 4.640 0.000 0.000 0.208 122 D C 1.920 178.177 176.300 -0.072 0.000 0.963 122 D CA 1.078 55.017 54.000 -0.101 0.000 0.864 122 D CB 0.032 40.773 40.800 -0.098 0.000 0.936 122 D HN 0.276 nan 8.370 nan 0.000 0.505 123 M N -0.010 119.552 119.600 -0.064 0.000 2.568 123 M HA 0.070 4.550 4.480 0.000 0.000 0.226 123 M C -0.109 176.165 176.300 -0.043 0.000 1.148 123 M CA 0.075 55.347 55.300 -0.048 0.000 1.007 123 M CB 0.251 32.825 32.600 -0.043 0.000 1.651 123 M HN -0.107 nan 8.290 nan 0.000 0.488 124 N N -0.277 118.393 118.700 -0.050 0.000 2.863 124 N HA -0.140 4.600 4.740 0.000 0.000 0.245 124 N C -0.471 175.016 175.510 -0.038 0.000 1.001 124 N CA 1.033 54.057 53.050 -0.043 0.000 0.901 124 N CB -1.271 37.198 38.487 -0.030 0.000 1.124 124 N HN 0.291 nan 8.380 nan 0.000 0.582 125 K N 1.176 121.550 120.400 -0.044 0.000 2.237 125 K HA 0.240 4.561 4.320 0.000 0.000 0.270 125 K C 0.623 177.183 176.600 -0.068 0.000 1.015 125 K CA -0.148 56.117 56.287 -0.037 0.000 0.949 125 K CB 0.604 33.085 32.500 -0.031 0.000 0.976 125 K HN 0.018 nan 8.250 nan 0.000 0.472 126 R N 2.350 122.814 120.500 -0.059 0.000 2.248 126 R HA 0.137 4.477 4.340 0.000 0.000 0.337 126 R C -0.615 175.468 176.300 -0.361 0.000 1.106 126 R CA -0.492 55.490 56.100 -0.197 0.000 0.959 126 R CB -0.230 30.052 30.300 -0.030 0.000 1.075 126 R HN 0.422 nan 8.270 nan 0.000 0.480 127 V N 1.058 120.713 119.914 -0.432 0.000 2.465 127 V HA 0.557 4.677 4.120 0.000 0.000 0.279 127 V C -0.266 175.492 176.094 -0.561 0.000 1.045 127 V CA -0.729 61.386 62.300 -0.309 0.000 0.938 127 V CB 0.581 32.341 31.823 -0.104 0.000 0.986 127 V HN 0.368 nan 8.190 nan 0.000 0.467 128 F N 4.587 124.594 119.950 0.094 0.000 2.507 128 F HA 0.712 5.239 4.527 0.000 0.000 0.328 128 F C -0.233 175.634 175.800 0.112 0.000 1.136 128 F CA -0.709 57.349 58.000 0.097 0.000 0.930 128 F CB 1.871 40.931 39.000 0.099 0.000 1.166 128 F HN 0.357 nan 8.300 nan 0.000 0.436 129 L N 5.309 126.672 121.223 0.233 0.000 2.325 129 L HA 0.525 4.866 4.340 0.000 0.000 0.281 129 L C -2.609 174.357 176.870 0.159 0.000 1.004 129 L CA -2.099 52.849 54.840 0.181 0.000 0.823 129 L CB 1.729 43.855 42.059 0.111 0.000 1.236 129 L HN 0.274 nan 8.230 nan 0.000 0.415 130 P HA 0.130 nan 4.420 nan 0.000 0.283 130 P C 0.267 177.638 177.300 0.119 0.000 1.412 130 P CA -0.519 62.644 63.100 0.106 0.000 0.912 130 P CB 1.211 32.936 31.700 0.042 0.000 1.132 131 K N 3.320 123.791 120.400 0.118 0.000 2.173 131 K HA -0.258 4.062 4.320 0.000 0.000 0.207 131 K C 1.293 177.980 176.600 0.145 0.000 1.046 131 K CA 1.460 57.840 56.287 0.155 0.000 0.929 131 K CB -0.212 32.370 32.500 0.136 0.000 0.720 131 K HN 0.302 nan 8.250 nan 0.000 0.453 132 D N -0.115 120.344 120.400 0.097 0.000 2.133 132 D HA -0.151 4.489 4.640 0.000 0.000 0.192 132 D C 0.906 177.253 176.300 0.078 0.000 1.001 132 D CA 1.549 55.593 54.000 0.073 0.000 0.844 132 D CB -0.069 40.766 40.800 0.059 0.000 0.944 132 D HN 0.423 nan 8.370 nan 0.000 0.447 133 G N 0.099 108.953 108.800 0.089 0.000 4.637 133 G HA2 0.475 4.435 3.960 0.000 0.000 0.308 133 G HA3 0.475 4.435 3.960 0.000 0.000 0.308 133 G C -0.342 174.654 174.900 0.160 0.000 1.377 133 G CA -0.281 44.881 45.100 0.102 0.000 1.176 133 G HN 0.097 nan 8.290 nan 0.000 0.601 134 L N 0.124 121.447 121.223 0.166 0.000 2.445 134 L HA 0.846 5.186 4.340 0.000 0.000 0.262 134 L C 0.314 177.321 176.870 0.227 0.000 0.974 134 L CA -0.825 54.160 54.840 0.242 0.000 0.822 134 L CB 2.588 44.840 42.059 0.321 0.000 1.339 134 L HN 0.280 nan 8.230 nan 0.000 0.409 135 G N 0.412 109.345 108.800 0.222 0.000 2.788 135 G HA2 0.837 4.797 3.960 0.000 0.000 0.293 135 G HA3 0.837 4.797 3.960 0.000 0.000 0.293 135 G C -1.637 173.372 174.900 0.181 0.000 1.392 135 G CA -0.431 44.660 45.100 -0.015 0.000 0.810 135 G HN 0.468 nan 8.290 nan 0.000 0.508 136 S N -1.764 113.972 115.700 0.060 0.000 2.567 136 S HA 0.260 4.730 4.470 0.000 0.000 0.270 136 S C 0.488 175.172 174.600 0.140 0.000 1.152 136 S CA -0.638 57.697 58.200 0.223 0.000 0.835 136 S CB 1.988 65.470 63.200 0.469 0.000 1.115 136 S HN 0.633 nan 8.310 nan 0.000 0.459 137 Q N 0.158 120.076 119.800 0.198 0.000 2.119 137 Q HA 0.052 4.392 4.340 0.000 0.000 0.201 137 Q C -0.121 175.929 176.000 0.084 0.000 0.972 137 Q CA 0.954 56.843 55.803 0.144 0.000 0.847 137 Q CB 0.127 28.971 28.738 0.178 0.000 0.903 137 Q HN 0.213 nan 8.270 nan 0.000 0.433 138 K N 0.165 120.613 120.400 0.080 0.000 2.316 138 K HA 0.257 4.578 4.320 0.000 0.000 0.251 138 K C 0.285 176.915 176.600 0.049 0.000 0.934 138 K CA -0.315 55.990 56.287 0.031 0.000 0.802 138 K CB 1.604 34.098 32.500 -0.010 0.000 1.171 138 K HN -0.106 nan 8.250 nan 0.000 0.426 139 K N 0.461 120.881 120.400 0.033 0.000 2.057 139 K HA -0.076 4.244 4.320 0.000 0.000 0.206 139 K C 1.565 178.224 176.600 0.098 0.000 1.050 139 K CA 1.629 57.955 56.287 0.064 0.000 0.935 139 K CB 0.084 32.601 32.500 0.029 0.000 0.715 139 K HN 0.521 nan 8.250 nan 0.000 0.439 140 T N 1.615 116.188 114.554 0.033 0.000 2.746 140 T HA -0.119 4.231 4.350 0.000 0.000 0.267 140 T C 1.203 175.888 174.700 -0.026 0.000 1.039 140 T CA 1.535 63.637 62.100 0.004 0.000 1.142 140 T CB -0.289 68.567 68.868 -0.021 0.000 0.866 140 T HN 0.173 nan 8.240 nan 0.000 0.444 141 D N 0.506 120.857 120.400 -0.081 0.000 2.144 141 D HA -0.030 4.610 4.640 0.000 0.000 0.199 141 D C 1.661 177.934 176.300 -0.045 0.000 0.984 141 D CA 0.707 54.565 54.000 -0.237 0.000 0.834 141 D CB -0.453 39.949 40.800 -0.664 0.000 0.955 141 D HN 0.371 nan 8.370 nan 0.000 0.465 142 F N 1.658 121.581 119.950 -0.044 0.000 2.098 142 F HA -0.088 4.439 4.527 0.000 0.000 0.294 142 F C 2.185 177.980 175.800 -0.008 0.000 1.107 142 F CA 1.263 59.282 58.000 0.031 0.000 1.234 142 F CB 0.101 39.126 39.000 0.041 0.000 1.002 142 F HN -0.248 nan 8.300 nan 0.000 0.472 143 K N 0.290 120.768 120.400 0.130 0.000 2.020 143 K HA -0.239 4.081 4.320 0.000 0.000 0.212 143 K C 2.226 178.758 176.600 -0.113 0.000 1.050 143 K CA 1.541 57.834 56.287 0.011 0.000 0.929 143 K CB -0.711 31.827 32.500 0.064 0.000 0.714 143 K HN 0.380 nan 8.250 nan 0.000 0.443 144 A N 1.103 123.870 122.820 -0.088 0.000 2.024 144 A HA -0.139 4.182 4.320 0.000 0.000 0.220 144 A C 2.257 179.743 177.584 -0.163 0.000 1.164 144 A CA 1.914 53.887 52.037 -0.107 0.000 0.643 144 A CB -0.529 18.426 19.000 -0.076 0.000 0.806 144 A HN 0.398 nan 8.150 nan 0.000 0.451 145 A N -1.425 121.277 122.820 -0.198 0.000 1.898 145 A HA 0.066 4.386 4.320 0.000 0.000 0.214 145 A C 2.047 179.405 177.584 -0.376 0.000 1.183 145 A CA 1.824 53.710 52.037 -0.251 0.000 0.622 145 A CB -0.381 18.505 19.000 -0.189 0.000 0.824 145 A HN 0.405 nan 8.150 nan 0.000 0.444 146 M N 0.244 119.584 119.600 -0.434 0.000 2.175 146 M HA -0.029 4.451 4.480 0.000 0.000 0.264 146 M C 1.823 177.938 176.300 -0.308 0.000 1.063 146 M CA 1.235 56.290 55.300 -0.409 0.000 1.119 146 M CB -0.299 32.026 32.600 -0.457 0.000 1.377 146 M HN 0.211 nan 8.290 nan 0.000 0.415 147 K N -0.190 120.058 120.400 -0.253 0.000 2.147 147 K HA -0.071 4.249 4.320 0.000 0.000 0.205 147 K C 2.082 178.517 176.600 -0.276 0.000 1.049 147 K CA 1.033 57.198 56.287 -0.203 0.000 0.936 147 K CB -0.663 31.753 32.500 -0.141 0.000 0.722 147 K HN 0.390 nan 8.250 nan 0.000 0.446 148 L N 0.514 121.510 121.223 -0.379 0.000 2.023 148 L HA -0.058 4.282 4.340 0.000 0.000 0.205 148 L C 2.396 178.641 176.870 -1.041 0.000 1.073 148 L CA 1.033 55.536 54.840 -0.561 0.000 0.745 148 L CB -0.140 41.611 42.059 -0.513 0.000 0.900 148 L HN 0.162 nan 8.230 nan 0.000 0.435 149 M N -0.918 118.041 119.600 -1.068 0.000 2.358 149 M HA -0.100 4.380 4.480 0.000 0.000 0.264 149 M C 1.866 177.882 176.300 -0.474 0.000 1.064 149 M CA 1.402 56.070 55.300 -1.054 0.000 1.093 149 M CB -0.718 31.536 32.600 -0.576 0.000 1.401 149 M HN 0.324 nan 8.290 nan 0.000 0.440 150 G N -0.202 108.384 108.800 -0.356 0.000 2.679 150 G HA2 -0.091 3.869 3.960 0.000 0.000 0.212 150 G HA3 -0.091 3.869 3.960 0.000 0.000 0.212 150 G C 1.336 176.161 174.900 -0.126 0.000 1.137 150 G CA 0.855 45.849 45.100 -0.176 0.000 0.787 150 G HN 0.571 nan 8.290 nan 0.000 0.534 151 S N -1.761 113.823 115.700 -0.192 0.000 2.554 151 S HA 0.119 4.589 4.470 0.000 0.000 0.226 151 S C 0.716 175.405 174.600 0.147 0.000 0.980 151 S CA -0.633 57.538 58.200 -0.048 0.000 0.939 151 S CB -0.142 63.023 63.200 -0.059 0.000 0.832 151 S HN 0.307 nan 8.310 nan 0.000 0.486 152 W N 3.197 124.476 121.300 -0.035 0.000 3.269 152 W HA 0.537 5.197 4.660 0.000 0.000 0.413 152 W C 0.259 176.751 176.519 -0.046 0.000 1.057 152 W CA -1.910 55.410 57.345 -0.041 0.000 1.953 152 W CB -1.317 28.113 29.460 -0.049 0.000 1.053 152 W HN 0.178 nan 8.180 nan 0.000 0.753 153 S N 2.152 117.944 115.700 0.153 0.000 2.589 153 S HA 0.127 4.597 4.470 0.000 0.000 0.265 153 S C -0.695 173.939 174.600 0.057 0.000 1.342 153 S CA -0.322 57.925 58.200 0.077 0.000 1.005 153 S CB 0.729 63.962 63.200 0.054 0.000 0.909 153 S HN 0.055 nan 8.310 nan 0.000 0.555 154 P HA 0.219 nan 4.420 nan 0.000 0.262 154 P C -0.275 177.024 177.300 -0.002 0.000 1.304 154 P CA 0.233 63.348 63.100 0.025 0.000 0.859 154 P CB -0.209 31.507 31.700 0.027 0.000 1.310 155 N N -1.067 117.619 118.700 -0.024 0.000 2.280 155 N HA 0.091 4.831 4.740 0.000 0.000 0.192 155 N C -0.365 175.047 175.510 -0.163 0.000 1.109 155 N CA -0.223 52.772 53.050 -0.091 0.000 0.855 155 N CB 0.235 38.676 38.487 -0.075 0.000 0.974 155 N HN 0.088 nan 8.380 nan 0.000 0.482 156 C N 1.164 120.415 119.300 -0.080 0.000 2.431 156 C HA 0.419 4.879 4.460 0.000 0.000 0.321 156 C C -1.299 173.667 174.990 -0.041 0.000 1.202 156 C CA -0.479 58.497 59.018 -0.071 0.000 1.398 156 C CB 0.275 28.077 27.740 0.103 0.000 2.047 156 C HN 0.258 nan 8.230 nan 0.000 0.465 157 E N 4.537 124.702 120.200 -0.059 0.000 2.275 157 E HA 0.539 4.889 4.350 0.000 0.000 0.270 157 E C -1.252 175.406 176.600 0.097 0.000 0.882 157 E CA -0.384 56.051 56.400 0.059 0.000 0.758 157 E CB 2.025 31.834 29.700 0.181 0.000 1.195 157 E HN 0.636 nan 8.360 nan 0.000 0.419 158 I N 2.990 123.603 120.570 0.071 0.000 2.390 158 I HA 0.249 4.420 4.170 0.000 0.000 0.283 158 I C 0.449 176.613 176.117 0.078 0.000 1.016 158 I CA -0.182 61.159 61.300 0.067 0.000 1.151 158 I CB 1.001 39.006 38.000 0.010 0.000 1.293 158 I HN 0.610 nan 8.210 nan 0.000 0.458 159 T N 0.864 115.480 114.554 0.102 0.000 2.586 159 T HA 0.637 4.987 4.350 0.000 0.000 0.224 159 T C 0.238 174.983 174.700 0.076 0.000 0.878 159 T CA -0.388 61.763 62.100 0.084 0.000 1.153 159 T CB 1.379 70.301 68.868 0.089 0.000 1.777 159 T HN 0.438 nan 8.240 nan 0.000 0.522 160 T N -1.141 113.451 114.554 0.062 0.000 2.916 160 T HA 0.519 4.870 4.350 0.000 0.000 0.292 160 T C 1.388 176.107 174.700 0.031 0.000 1.064 160 T CA -0.116 62.014 62.100 0.050 0.000 1.011 160 T CB 1.540 70.435 68.868 0.044 0.000 1.152 160 T HN 0.775 nan 8.240 nan 0.000 0.510 161 S N 0.121 115.830 115.700 0.014 0.000 2.383 161 S HA -0.241 4.229 4.470 0.000 0.000 0.229 161 S C 1.702 176.288 174.600 -0.022 0.000 1.030 161 S CA 1.526 59.706 58.200 -0.033 0.000 1.002 161 S CB -0.784 62.387 63.200 -0.048 0.000 0.829 161 S HN 0.860 nan 8.310 nan 0.000 0.467 162 E N 1.041 121.250 120.200 0.014 0.000 2.051 162 E HA -0.158 4.192 4.350 0.000 0.000 0.192 162 E C 2.198 178.809 176.600 0.019 0.000 0.991 162 E CA 1.267 57.679 56.400 0.020 0.000 0.799 162 E CB -0.443 29.278 29.700 0.036 0.000 0.748 162 E HN 0.584 nan 8.360 nan 0.000 0.449 163 S N -0.021 115.693 115.700 0.024 0.000 2.368 163 S HA -0.146 4.324 4.470 0.000 0.000 0.225 163 S C 2.022 176.630 174.600 0.013 0.000 1.030 163 S CA 1.207 59.423 58.200 0.027 0.000 0.999 163 S CB -0.340 62.880 63.200 0.034 0.000 0.844 163 S HN 0.346 nan 8.310 nan 0.000 0.459 164 I N 1.417 121.989 120.570 0.003 0.000 2.163 164 I HA -0.226 3.944 4.170 0.000 0.000 0.243 164 I C 2.180 178.284 176.117 -0.021 0.000 1.085 164 I CA 1.301 62.590 61.300 -0.019 0.000 1.347 164 I CB -0.379 37.615 38.000 -0.009 0.000 1.044 164 I HN 0.342 nan 8.210 nan 0.000 0.408 165 L N -0.043 121.168 121.223 -0.020 0.000 2.046 165 L HA -0.221 4.119 4.340 0.000 0.000 0.208 165 L C 2.458 179.351 176.870 0.039 0.000 1.077 165 L CA 1.303 56.138 54.840 -0.009 0.000 0.747 165 L CB -0.616 41.420 42.059 -0.038 0.000 0.896 165 L HN 0.277 nan 8.230 nan 0.000 0.432 166 L N -0.834 120.418 121.223 0.049 0.000 2.217 166 L HA -0.158 4.183 4.340 0.000 0.000 0.211 166 L C 2.647 179.555 176.870 0.063 0.000 1.107 166 L CA 0.866 55.755 54.840 0.082 0.000 0.783 166 L CB -0.409 41.697 42.059 0.077 0.000 0.919 166 L HN 0.305 nan 8.230 nan 0.000 0.442 167 Q N -0.397 119.418 119.800 0.025 0.000 2.079 167 Q HA -0.166 4.174 4.340 0.000 0.000 0.200 167 Q C 2.292 178.296 176.000 0.007 0.000 0.974 167 Q CA 1.458 57.258 55.803 -0.004 0.000 0.840 167 Q CB -0.109 28.587 28.738 -0.070 0.000 0.898 167 Q HN 0.539 nan 8.270 nan 0.000 0.430 168 M N 0.219 119.832 119.600 0.022 0.000 2.319 168 M HA -0.048 4.432 4.480 0.000 0.000 0.265 168 M C 0.720 177.070 176.300 0.083 0.000 1.068 168 M CA 0.889 56.217 55.300 0.047 0.000 1.118 168 M CB 0.016 32.680 32.600 0.106 0.000 1.395 168 M HN 0.054 nan 8.290 nan 0.000 0.435 169 T N -1.636 113.016 114.554 0.162 0.000 3.145 169 T HA 0.309 4.659 4.350 0.000 0.000 0.362 169 T C 0.752 175.565 174.700 0.189 0.000 1.340 169 T CA -0.846 61.403 62.100 0.249 0.000 1.069 169 T CB 0.718 69.778 68.868 0.319 0.000 1.129 169 T HN 0.007 nan 8.240 nan 0.000 0.585 170 K N 1.275 121.793 120.400 0.198 0.000 2.147 170 K HA -0.017 4.303 4.320 0.000 0.000 0.205 170 K C 0.555 177.175 176.600 0.034 0.000 1.049 170 K CA 0.952 57.295 56.287 0.093 0.000 0.936 170 K CB 0.056 32.594 32.500 0.063 0.000 0.722 170 K HN 0.638 nan 8.250 nan 0.000 0.446 171 D N -1.584 118.835 120.400 0.032 0.000 2.342 171 D HA 0.320 4.960 4.640 0.000 0.000 0.243 171 D C -0.002 176.208 176.300 -0.151 0.000 1.019 171 D CA -0.196 53.771 54.000 -0.055 0.000 0.864 171 D CB 2.039 42.806 40.800 -0.054 0.000 1.315 171 D HN -0.049 nan 8.370 nan 0.000 0.468 172 A N 2.961 125.571 122.820 -0.349 0.000 2.123 172 A HA -0.011 4.309 4.320 0.000 0.000 0.214 172 A C 1.534 178.756 177.584 -0.603 0.000 1.152 172 A CA 0.600 52.102 52.037 -0.892 0.000 0.728 172 A CB -0.095 18.375 19.000 -0.884 0.000 0.814 172 A HN 0.524 nan 8.150 nan 0.000 0.464 173 M N 0.711 120.167 119.600 -0.239 0.000 2.530 173 M HA 0.096 4.576 4.480 0.000 0.000 0.231 173 M C -0.210 176.098 176.300 0.013 0.000 1.180 173 M CA -0.247 55.003 55.300 -0.084 0.000 0.985 173 M CB -1.365 31.198 32.600 -0.062 0.000 1.623 173 M HN 0.372 nan 8.290 nan 0.000 0.475 174 D N 1.355 121.792 120.400 0.061 0.000 2.458 174 D HA 0.046 4.686 4.640 0.000 0.000 0.243 174 D C -1.521 174.907 176.300 0.214 0.000 1.146 174 D CA -1.094 53.014 54.000 0.181 0.000 0.877 174 D CB 1.379 42.361 40.800 0.302 0.000 1.176 174 D HN -0.012 nan 8.370 nan 0.000 0.461 175 P HA -0.149 nan 4.420 nan 0.000 0.218 175 P C 0.447 177.840 177.300 0.155 0.000 1.146 175 P CA 0.999 64.191 63.100 0.154 0.000 0.820 175 P CB 0.210 31.997 31.700 0.144 0.000 0.778 176 N N -2.444 116.376 118.700 0.199 0.000 2.282 176 N HA 0.052 4.792 4.740 0.000 0.000 0.185 176 N C 1.262 176.837 175.510 0.108 0.000 1.099 176 N CA -0.054 53.060 53.050 0.106 0.000 0.878 176 N CB -0.485 38.004 38.487 0.004 0.000 0.993 176 N HN 0.115 nan 8.380 nan 0.000 0.481 177 F N 2.778 122.765 119.950 0.061 0.000 2.115 177 F HA -0.312 4.215 4.527 0.000 0.000 0.300 177 F C 2.343 178.153 175.800 0.016 0.000 1.092 177 F CA 1.696 59.722 58.000 0.044 0.000 1.245 177 F CB 0.107 39.142 39.000 0.058 0.000 0.995 177 F HN -0.122 nan 8.300 nan 0.000 0.481 178 K N 0.807 121.215 120.400 0.014 0.000 2.089 178 K HA -0.238 4.082 4.320 0.000 0.000 0.210 178 K C 1.879 178.374 176.600 -0.174 0.000 1.048 178 K CA 2.104 58.340 56.287 -0.085 0.000 0.926 178 K CB -0.266 32.251 32.500 0.029 0.000 0.714 178 K HN 0.343 nan 8.250 nan 0.000 0.448 179 K N -0.755 119.567 120.400 -0.131 0.000 2.186 179 K HA 0.028 4.348 4.320 0.000 0.000 0.202 179 K C 2.045 178.536 176.600 -0.182 0.000 1.052 179 K CA 1.014 57.221 56.287 -0.133 0.000 0.965 179 K CB -0.024 32.419 32.500 -0.096 0.000 0.746 179 K HN 0.046 nan 8.250 nan 0.000 0.457 180 I N 0.786 121.224 120.570 -0.220 0.000 2.286 180 I HA -0.215 3.955 4.170 0.000 0.000 0.245 180 I C 2.365 178.300 176.117 -0.302 0.000 1.104 180 I CA 1.142 62.307 61.300 -0.225 0.000 1.397 180 I CB -0.253 37.657 38.000 -0.149 0.000 1.072 180 I HN 0.024 nan 8.210 nan 0.000 0.417 181 S N 0.142 115.516 115.700 -0.543 0.000 2.440 181 S HA -0.254 4.216 4.470 0.000 0.000 0.238 181 S C 2.151 176.588 174.600 -0.272 0.000 1.010 181 S CA 1.401 59.277 58.200 -0.540 0.000 0.972 181 S CB -0.334 62.301 63.200 -0.942 0.000 0.774 181 S HN 0.367 nan 8.310 nan 0.000 0.501 182 K N 0.392 120.657 120.400 -0.225 0.000 2.147 182 K HA -0.007 4.313 4.320 0.000 0.000 0.205 182 K C 1.856 178.390 176.600 -0.110 0.000 1.049 182 K CA 1.227 57.431 56.287 -0.139 0.000 0.936 182 K CB -0.149 32.278 32.500 -0.123 0.000 0.722 182 K HN 0.420 nan 8.250 nan 0.000 0.446 183 L N 0.414 121.559 121.223 -0.131 0.000 2.131 183 L HA -0.120 4.221 4.340 0.000 0.000 0.206 183 L C 2.102 178.934 176.870 -0.065 0.000 1.087 183 L CA 0.415 55.183 54.840 -0.120 0.000 0.767 183 L CB -0.291 41.670 42.059 -0.163 0.000 0.917 183 L HN 0.111 nan 8.230 nan 0.000 0.441 184 L N -0.077 121.109 121.223 -0.062 0.000 2.201 184 L HA -0.158 4.182 4.340 0.000 0.000 0.212 184 L C 2.361 179.246 176.870 0.025 0.000 1.105 184 L CA 1.535 56.371 54.840 -0.007 0.000 0.775 184 L CB -0.543 41.504 42.059 -0.019 0.000 0.913 184 L HN 0.123 nan 8.230 nan 0.000 0.440 185 K N -0.292 120.109 120.400 0.002 0.000 2.366 185 K HA -0.014 4.306 4.320 0.000 0.000 0.198 185 K C 0.320 176.948 176.600 0.046 0.000 1.044 185 K CA 0.194 56.489 56.287 0.013 0.000 0.973 185 K CB 0.001 32.494 32.500 -0.011 0.000 0.767 185 K HN 0.397 nan 8.250 nan 0.000 0.475 186 E N 1.873 122.130 120.200 0.096 0.000 2.384 186 E HA -0.016 4.334 4.350 0.000 0.000 0.266 186 E C -0.385 176.332 176.600 0.194 0.000 1.012 186 E CA 0.197 56.709 56.400 0.187 0.000 0.901 186 E CB 0.607 30.469 29.700 0.271 0.000 0.967 186 E HN 0.042 nan 8.360 nan 0.000 0.435 187 E N 3.841 124.076 120.200 0.057 0.000 2.115 187 E HA 0.231 4.581 4.350 0.000 0.000 0.282 187 E C -2.255 174.056 176.600 -0.483 0.000 0.987 187 E CA -2.193 54.116 56.400 -0.151 0.000 0.797 187 E CB 0.903 30.547 29.700 -0.093 0.000 1.086 187 E HN 0.246 nan 8.360 nan 0.000 0.397 188 P HA 0.066 nan 4.420 nan 0.000 0.268 188 P C -1.907 175.084 177.300 -0.515 0.000 1.205 188 P CA -1.017 61.304 63.100 -1.298 0.000 0.771 188 P CB 0.190 31.289 31.700 -1.001 0.000 0.858 189 P HA -0.117 nan 4.420 nan 0.000 0.214 189 P C 0.283 177.511 177.300 -0.119 0.000 1.163 189 P CA 1.515 64.531 63.100 -0.139 0.000 0.889 189 P CB -0.037 31.631 31.700 -0.053 0.000 0.790 190 I N -0.183 120.314 120.570 -0.123 0.000 2.331 190 I HA 0.245 4.415 4.170 0.000 0.000 0.292 190 I C -2.290 173.758 176.117 -0.116 0.000 0.998 190 I CA -3.671 57.574 61.300 -0.091 0.000 1.267 190 I CB 0.249 38.214 38.000 -0.058 0.000 1.386 190 I HN -0.198 nan 8.210 nan 0.000 0.476 191 P HA 0.133 nan 4.420 nan 0.000 0.264 191 P C -0.094 177.162 177.300 -0.073 0.000 1.183 191 P CA 0.170 63.218 63.100 -0.087 0.000 0.763 191 P CB 0.627 32.292 31.700 -0.059 0.000 0.807 192 L N 0.000 121.179 121.223 -0.073 0.000 2.949 192 L HA 0.000 4.340 4.340 0.000 0.000 0.249 192 L CA 0.000 54.811 54.840 -0.048 0.000 0.813 192 L CB 0.000 42.031 42.059 -0.046 0.000 0.961 192 L HN 0.000 nan 8.230 nan 0.000 0.502