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 3gek_1_C DATA FIRST_RESID 2 DATA SEQUENCE NXIDQLNITD FQVFTDEXXX XXXXKIYKFS SKXILSDFHA QPQGFLNGGA DATA SEQUENCE SLALAEITAG XASNAIGSGQ YFAFGQSINA NHLNPKKCEG FVNARGLLLK DATA SEQUENCE NGKRNHVWEI KITDENETLI SQITVVNALV PQK 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.487 175.510 -0.038 0.000 1.280 2 N CA 0.000 53.031 53.050 -0.031 0.000 0.885 2 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 5 D N 1.924 122.266 120.400 -0.096 0.000 2.117 5 D HA -0.143 4.496 4.640 -0.002 0.000 0.198 5 D C 1.832 178.023 176.300 -0.180 0.000 0.982 5 D CA 1.429 55.360 54.000 -0.114 0.000 0.828 5 D CB -0.100 40.638 40.800 -0.103 0.000 0.967 5 D HN 0.444 nan 8.370 nan 0.000 0.464 6 Q N -0.234 119.382 119.800 -0.306 0.000 2.291 6 Q HA -0.068 4.271 4.340 -0.002 0.000 0.205 6 Q C 1.815 177.407 176.000 -0.680 0.000 0.970 6 Q CA 0.236 55.648 55.803 -0.653 0.000 0.876 6 Q CB 0.095 28.161 28.738 -1.120 0.000 0.935 6 Q HN 0.146 nan 8.270 nan 0.000 0.455 7 L N 1.013 122.075 121.223 -0.269 0.000 2.265 7 L HA -0.106 4.233 4.340 -0.002 0.000 0.215 7 L C 0.494 177.487 176.870 0.204 0.000 1.117 7 L CA 1.091 55.981 54.840 0.085 0.000 0.782 7 L CB -1.030 41.113 42.059 0.140 0.000 0.914 7 L HN 0.325 nan 8.230 nan 0.000 0.441 8 N N 0.409 119.130 118.700 0.035 0.000 2.671 8 N HA -0.254 4.485 4.740 -0.002 0.000 0.261 8 N C -0.418 175.128 175.510 0.060 0.000 1.053 8 N CA 0.336 53.410 53.050 0.040 0.000 0.732 8 N CB -1.186 37.339 38.487 0.063 0.000 0.887 8 N HN 0.294 nan 8.380 nan 0.000 0.546 9 I N 1.139 121.730 120.570 0.035 0.000 2.352 9 I HA 0.204 4.373 4.170 -0.002 0.000 0.290 9 I C 1.139 177.278 176.117 0.036 0.000 1.036 9 I CA -0.187 61.138 61.300 0.042 0.000 1.336 9 I CB 0.977 38.979 38.000 0.004 0.000 1.407 9 I HN 0.335 nan 8.210 nan 0.000 0.497 10 T N 0.212 114.801 114.554 0.058 0.000 2.907 10 T HA 0.352 4.701 4.350 -0.002 0.000 0.290 10 T C -0.137 174.615 174.700 0.086 0.000 1.066 10 T CA -0.785 61.344 62.100 0.049 0.000 1.012 10 T CB 1.731 70.600 68.868 0.001 0.000 1.184 10 T HN 0.608 nan 8.240 nan 0.000 0.522 11 D N -0.546 119.896 120.400 0.070 0.000 2.751 11 D HA -0.167 4.472 4.640 -0.002 0.000 0.233 11 D C -0.559 175.820 176.300 0.132 0.000 1.149 11 D CA 0.583 54.623 54.000 0.067 0.000 0.682 11 D CB -1.386 39.420 40.800 0.011 0.000 1.068 11 D HN 0.568 nan 8.370 nan 0.000 0.429 12 F N 1.649 121.617 119.950 0.031 0.000 2.495 12 F HA 0.265 4.791 4.527 -0.002 0.000 0.365 12 F C 0.693 176.539 175.800 0.078 0.000 1.090 12 F CA 0.203 58.230 58.000 0.045 0.000 1.235 12 F CB 0.590 39.578 39.000 -0.020 0.000 1.119 12 F HN 0.029 nan 8.300 nan 0.000 0.562 13 Q N 4.687 124.114 119.800 -0.621 0.000 2.386 13 Q HA 0.595 4.934 4.340 -0.002 0.000 0.274 13 Q C -2.335 173.470 176.000 -0.325 0.000 1.011 13 Q CA -1.198 54.406 55.803 -0.332 0.000 0.867 13 Q CB 1.877 30.615 28.738 0.001 0.000 1.409 13 Q HN 0.567 nan 8.270 nan 0.000 0.395 14 V N 4.120 123.953 119.914 -0.136 0.000 2.513 14 V HA 0.902 5.021 4.120 -0.002 0.000 0.299 14 V C -1.548 174.670 176.094 0.207 0.000 1.035 14 V CA -0.414 61.875 62.300 -0.018 0.000 0.889 14 V CB 1.123 32.967 31.823 0.034 0.000 0.988 14 V HN 0.770 nan 8.190 nan 0.000 0.440 15 F N 2.227 122.239 119.950 0.103 0.000 2.711 15 F HA 0.874 5.401 4.527 -0.001 0.000 0.313 15 F C -0.324 175.500 175.800 0.039 0.000 1.141 15 F CA -0.595 57.442 58.000 0.061 0.000 0.941 15 F CB 1.391 40.397 39.000 0.010 0.000 1.349 15 F HN 0.535 nan 8.300 nan 0.000 0.464 16 T N -1.359 113.277 114.554 0.137 0.000 2.925 16 T HA 0.698 5.047 4.350 -0.002 0.000 0.285 16 T C -1.374 173.359 174.700 0.056 0.000 1.021 16 T CA -0.380 61.666 62.100 -0.089 0.000 1.042 16 T CB 2.325 71.037 68.868 -0.261 0.000 1.037 16 T HN 0.747 nan 8.240 nan 0.000 0.481 17 D N -0.438 119.947 120.400 -0.025 0.000 2.781 17 D HA 0.379 5.018 4.640 -0.002 0.000 0.295 17 D C -0.179 176.107 176.300 -0.024 0.000 1.143 17 D CA -0.746 53.271 54.000 0.028 0.000 1.076 17 D CB 1.956 42.809 40.800 0.087 0.000 1.444 17 D HN 0.720 nan 8.370 nan 0.000 0.567 27 I N 2.752 123.182 120.570 -0.233 0.000 2.339 27 I HA 0.323 4.492 4.170 -0.002 0.000 0.290 27 I C -0.274 175.685 176.117 -0.264 0.000 0.994 27 I CA -0.546 60.649 61.300 -0.175 0.000 1.191 27 I CB 0.643 38.587 38.000 -0.094 0.000 1.343 27 I HN 0.208 nan 8.210 nan 0.000 0.458 28 Y N 5.768 125.994 120.300 -0.122 0.000 2.304 28 Y HA 0.554 5.103 4.550 -0.003 0.000 0.328 28 Y C 0.323 176.163 175.900 -0.100 0.000 1.123 28 Y CA -0.140 57.895 58.100 -0.108 0.000 1.218 28 Y CB 0.963 39.355 38.460 -0.113 0.000 1.207 28 Y HN 0.410 nan 8.280 nan 0.000 0.495 29 K N 3.327 123.688 120.400 -0.064 0.000 2.482 29 K HA 0.591 4.910 4.320 -0.002 0.000 0.257 29 K C -1.534 174.796 176.600 -0.450 0.000 0.969 29 K CA -0.914 55.211 56.287 -0.270 0.000 0.842 29 K CB 2.343 34.471 32.500 -0.619 0.000 1.359 29 K HN 0.495 nan 8.250 nan 0.000 0.441 30 F N -1.522 118.204 119.950 -0.373 0.000 2.603 30 F HA 0.774 5.299 4.527 -0.003 0.000 0.317 30 F C -0.708 174.984 175.800 -0.181 0.000 1.066 30 F CA -0.965 56.770 58.000 -0.442 0.000 0.941 30 F CB 1.956 40.669 39.000 -0.478 0.000 1.291 30 F HN 0.355 nan 8.300 nan 0.000 0.472 31 S N 1.350 117.195 115.700 0.243 0.000 2.541 31 S HA 0.858 5.327 4.470 -0.002 0.000 0.280 31 S C -1.171 173.571 174.600 0.236 0.000 1.112 31 S CA 0.250 58.605 58.200 0.259 0.000 0.925 31 S CB 1.224 64.630 63.200 0.343 0.000 1.067 31 S HN 1.716 nan 8.310 nan 0.000 0.479 32 S N 3.302 119.164 115.700 0.270 0.000 2.611 32 S HA 0.689 5.158 4.470 -0.002 0.000 0.268 32 S C -1.574 173.150 174.600 0.207 0.000 1.156 32 S CA -0.983 57.380 58.200 0.272 0.000 0.817 32 S CB 1.337 64.797 63.200 0.434 0.000 1.122 32 S HN 0.780 nan 8.310 nan 0.000 0.466 36 L N 6.818 127.953 121.223 -0.146 0.000 2.307 36 L HA 0.723 5.062 4.340 -0.002 0.000 0.282 36 L C 0.356 177.236 176.870 0.016 0.000 1.051 36 L CA -0.301 54.350 54.840 -0.315 0.000 0.804 36 L CB 1.615 43.552 42.059 -0.203 0.000 1.197 36 L HN 0.801 nan 8.230 nan 0.000 0.431 37 S N -0.819 115.051 115.700 0.283 0.000 2.841 37 S HA 0.328 4.797 4.470 -0.002 0.000 0.318 37 S C 0.228 175.015 174.600 0.313 0.000 1.127 37 S CA -0.460 57.903 58.200 0.271 0.000 0.883 37 S CB 1.420 64.770 63.200 0.250 0.000 1.271 37 S HN 0.701 nan 8.310 nan 0.000 0.567 38 D N -0.180 120.339 120.400 0.198 0.000 2.378 38 D HA -0.056 4.583 4.640 -0.002 0.000 0.222 38 D C 1.210 177.595 176.300 0.142 0.000 0.980 38 D CA 0.316 54.400 54.000 0.139 0.000 0.907 38 D CB -0.515 40.331 40.800 0.076 0.000 0.899 38 D HN 0.424 nan 8.370 nan 0.000 0.527 39 F N 1.579 121.552 119.950 0.039 0.000 2.161 39 F HA -0.217 4.309 4.527 -0.002 0.000 0.300 39 F C 1.862 177.574 175.800 -0.148 0.000 1.089 39 F CA 1.527 59.469 58.000 -0.097 0.000 1.282 39 F CB -0.135 38.739 39.000 -0.211 0.000 1.010 39 F HN 0.103 nan 8.300 nan 0.000 0.485 40 H N -0.356 118.778 119.070 0.107 0.000 2.551 40 H HA 0.333 4.888 4.556 -0.002 0.000 0.266 40 H C 0.940 176.250 175.328 -0.031 0.000 0.977 40 H CA 0.319 56.386 56.048 0.031 0.000 1.163 40 H CB -0.426 29.417 29.762 0.134 0.000 1.381 40 H HN 0.236 nan 8.280 nan 0.000 0.581 41 A N 2.061 124.919 122.820 0.063 0.000 2.340 41 A HA 0.284 4.603 4.320 -0.002 0.000 0.268 41 A C 0.419 177.996 177.584 -0.011 0.000 1.100 41 A CA -0.654 51.404 52.037 0.035 0.000 0.803 41 A CB 0.526 19.540 19.000 0.024 0.000 1.043 41 A HN 0.318 nan 8.150 nan 0.000 0.488 42 Q N 1.725 121.536 119.800 0.019 0.000 2.195 42 Q HA 0.591 4.930 4.340 -0.002 0.000 0.250 42 Q C -2.486 173.525 176.000 0.017 0.000 0.988 42 Q CA -1.647 54.164 55.803 0.014 0.000 0.911 42 Q CB -0.361 28.398 28.738 0.036 0.000 1.258 42 Q HN 0.322 nan 8.270 nan 0.000 0.475 43 P HA -0.163 nan 4.420 nan 0.000 0.220 43 P C 0.315 177.614 177.300 -0.001 0.000 1.144 43 P CA 1.230 64.332 63.100 0.004 0.000 0.800 43 P CB 0.233 31.939 31.700 0.009 0.000 0.772 44 Q N -2.082 117.735 119.800 0.028 0.000 2.360 44 Q HA 0.336 4.675 4.340 -0.002 0.000 0.202 44 Q C 1.318 177.176 176.000 -0.237 0.000 0.915 44 Q CA 0.716 56.511 55.803 -0.014 0.000 0.943 44 Q CB -0.342 28.494 28.738 0.165 0.000 1.064 44 Q HN 0.204 nan 8.270 nan 0.000 0.511 45 G N -0.830 107.857 108.800 -0.189 0.000 2.157 45 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.239 45 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.239 45 G C -0.228 174.466 174.900 -0.343 0.000 0.982 45 G CA -0.387 44.548 45.100 -0.275 0.000 0.650 45 G HN 0.226 nan 8.290 nan 0.000 0.527 46 F N -0.339 119.603 119.950 -0.013 0.000 2.380 46 F HA 0.711 5.237 4.527 -0.001 0.000 0.321 46 F C 0.763 176.552 175.800 -0.018 0.000 1.103 46 F CA -1.345 56.644 58.000 -0.019 0.000 1.067 46 F CB 0.831 39.813 39.000 -0.029 0.000 1.265 46 F HN 0.071 nan 8.300 nan 0.000 0.517 47 L N 3.060 124.402 121.223 0.199 0.000 2.513 47 L HA 0.074 4.413 4.340 -0.002 0.000 0.272 47 L C 0.236 177.141 176.870 0.059 0.000 1.187 47 L CA 0.054 54.958 54.840 0.106 0.000 0.895 47 L CB -0.387 41.713 42.059 0.067 0.000 1.147 47 L HN 0.493 nan 8.230 nan 0.000 0.483 48 N N 3.648 122.375 118.700 0.044 0.000 2.452 48 N HA 0.032 4.771 4.740 -0.002 0.000 0.266 48 N C 1.172 176.646 175.510 -0.061 0.000 1.209 48 N CA 0.884 53.928 53.050 -0.010 0.000 0.929 48 N CB 1.498 39.971 38.487 -0.024 0.000 1.063 48 N HN 0.887 nan 8.380 nan 0.000 0.472 49 G N 3.058 111.757 108.800 -0.168 0.000 2.475 49 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.220 49 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.220 49 G C 1.358 176.236 174.900 -0.036 0.000 1.125 49 G CA 1.003 45.898 45.100 -0.342 0.000 0.755 49 G HN 0.661 nan 8.290 nan 0.000 0.565 50 G N 0.916 109.720 108.800 0.008 0.000 2.432 50 G HA2 0.057 4.016 3.960 -0.002 0.000 0.219 50 G HA3 0.057 4.016 3.960 -0.002 0.000 0.219 50 G C 1.985 176.919 174.900 0.056 0.000 1.135 50 G CA 1.415 46.541 45.100 0.044 0.000 0.767 50 G HN 0.649 nan 8.290 nan 0.000 0.550 51 A N 0.706 123.558 122.820 0.053 0.000 1.930 51 A HA 0.065 4.384 4.320 -0.002 0.000 0.217 51 A C 2.693 180.361 177.584 0.140 0.000 1.175 51 A CA 2.134 54.240 52.037 0.116 0.000 0.627 51 A CB -0.467 18.646 19.000 0.189 0.000 0.815 51 A HN 0.299 nan 8.150 nan 0.000 0.443 52 S N -0.283 115.488 115.700 0.119 0.000 2.383 52 S HA -0.070 4.399 4.470 -0.002 0.000 0.227 52 S C 1.758 176.457 174.600 0.165 0.000 1.026 52 S CA 1.217 59.504 58.200 0.145 0.000 0.981 52 S CB -0.346 62.940 63.200 0.143 0.000 0.818 52 S HN 0.349 nan 8.310 nan 0.000 0.472 53 L N 1.847 123.174 121.223 0.173 0.000 1.989 53 L HA -0.080 4.259 4.340 -0.002 0.000 0.211 53 L C 2.643 179.576 176.870 0.106 0.000 1.071 53 L CA 1.901 56.828 54.840 0.144 0.000 0.749 53 L CB -1.363 40.777 42.059 0.135 0.000 0.890 53 L HN 0.308 nan 8.230 nan 0.000 0.431 54 A N -1.046 121.831 122.820 0.095 0.000 1.902 54 A HA -0.203 4.116 4.320 -0.002 0.000 0.217 54 A C 2.259 179.883 177.584 0.067 0.000 1.181 54 A CA 1.696 53.777 52.037 0.074 0.000 0.623 54 A CB -0.910 18.136 19.000 0.076 0.000 0.818 54 A HN 0.357 nan 8.150 nan 0.000 0.443 55 L N 0.013 121.293 121.223 0.096 0.000 2.013 55 L HA -0.182 4.156 4.340 -0.002 0.000 0.212 55 L C 2.656 179.572 176.870 0.077 0.000 1.073 55 L CA 2.505 57.400 54.840 0.092 0.000 0.753 55 L CB -0.920 41.219 42.059 0.133 0.000 0.890 55 L HN 0.363 nan 8.230 nan 0.000 0.432 56 A N -0.880 122.005 122.820 0.108 0.000 1.858 56 A HA -0.287 4.032 4.320 -0.002 0.000 0.216 56 A C 2.336 179.957 177.584 0.061 0.000 1.190 56 A CA 1.868 53.978 52.037 0.123 0.000 0.617 56 A CB -0.859 18.224 19.000 0.139 0.000 0.827 56 A HN 0.639 nan 8.150 nan 0.000 0.443 57 E N -0.422 119.806 120.200 0.048 0.000 2.077 57 E HA -0.180 4.168 4.350 -0.002 0.000 0.193 57 E C 1.879 178.449 176.600 -0.050 0.000 0.989 57 E CA 1.406 57.819 56.400 0.021 0.000 0.800 57 E CB -0.145 29.579 29.700 0.040 0.000 0.746 57 E HN 0.498 nan 8.360 nan 0.000 0.452 58 I N 1.503 122.030 120.570 -0.071 0.000 2.113 58 I HA -0.260 3.909 4.170 -0.002 0.000 0.238 58 I C 2.807 178.751 176.117 -0.288 0.000 1.070 58 I CA 2.042 63.252 61.300 -0.151 0.000 1.332 58 I CB -2.075 35.847 38.000 -0.129 0.000 1.044 58 I HN 0.353 nan 8.210 nan 0.000 0.402 59 T N 0.265 114.629 114.554 -0.317 0.000 2.720 59 T HA -0.119 4.230 4.350 -0.002 0.000 0.268 59 T C 2.073 176.276 174.700 -0.828 0.000 1.037 59 T CA 1.417 63.168 62.100 -0.582 0.000 1.144 59 T CB -0.791 67.817 68.868 -0.434 0.000 0.864 59 T HN 0.316 nan 8.240 nan 0.000 0.444 60 A N 2.417 124.899 122.820 -0.563 0.000 1.908 60 A HA 0.323 4.642 4.320 -0.002 0.000 0.218 60 A C 1.834 179.183 177.584 -0.391 0.000 1.181 60 A CA 1.238 52.909 52.037 -0.610 0.000 0.627 60 A CB -1.584 17.310 19.000 -0.178 0.000 0.818 60 A HN 0.752 nan 8.150 nan 0.000 0.445 64 S N 1.405 117.265 115.700 0.267 0.000 2.368 64 S HA -0.133 4.336 4.470 -0.002 0.000 0.225 64 S C 1.727 176.556 174.600 0.383 0.000 1.030 64 S CA 1.587 60.117 58.200 0.549 0.000 0.999 64 S CB -0.345 63.258 63.200 0.672 0.000 0.844 64 S HN 0.610 nan 8.310 nan 0.000 0.459 65 N N 1.802 120.617 118.700 0.192 0.000 2.244 65 N HA 0.049 4.788 4.740 -0.002 0.000 0.183 65 N C 1.655 177.182 175.510 0.029 0.000 1.016 65 N CA 1.077 54.173 53.050 0.077 0.000 0.866 65 N CB -0.474 38.038 38.487 0.041 0.000 0.980 65 N HN 0.409 nan 8.380 nan 0.000 0.430 66 A N 0.632 123.503 122.820 0.084 0.000 2.067 66 A HA -0.026 4.293 4.320 -0.002 0.000 0.219 66 A C 1.920 179.547 177.584 0.072 0.000 1.158 66 A CA 0.704 52.795 52.037 0.090 0.000 0.661 66 A CB -0.155 18.941 19.000 0.160 0.000 0.801 66 A HN 0.073 nan 8.150 nan 0.000 0.452 67 I N -0.374 120.246 120.570 0.083 0.000 2.296 67 I HA 0.001 4.170 4.170 -0.002 0.000 0.242 67 I C 1.769 177.862 176.117 -0.041 0.000 1.087 67 I CA 1.028 62.345 61.300 0.029 0.000 1.393 67 I CB -1.693 36.292 38.000 -0.025 0.000 1.093 67 I HN 0.269 nan 8.210 nan 0.000 0.421 68 G N 2.260 110.956 108.800 -0.174 0.000 3.058 68 G HA2 0.309 4.267 3.960 -0.002 0.000 0.316 68 G HA3 0.309 4.267 3.960 -0.002 0.000 0.316 68 G C -0.063 174.506 174.900 -0.551 0.000 0.951 68 G CA -0.058 44.598 45.100 -0.741 0.000 1.535 68 G HN 0.332 nan 8.290 nan 0.000 0.500 69 S N 1.204 116.733 115.700 -0.285 0.000 2.516 69 S HA 0.608 5.077 4.470 -0.002 0.000 0.268 69 S C 0.249 174.754 174.600 -0.159 0.000 1.251 69 S CA -0.496 57.593 58.200 -0.185 0.000 1.153 69 S CB 1.439 64.590 63.200 -0.082 0.000 1.009 69 S HN 0.683 nan 8.310 nan 0.000 0.479 70 G N 2.232 110.915 108.800 -0.194 0.000 4.713 70 G HA2 0.245 4.204 3.960 -0.002 0.000 0.318 70 G HA3 0.245 4.204 3.960 -0.002 0.000 0.318 70 G C 0.334 175.026 174.900 -0.347 0.000 1.435 70 G CA -0.469 44.456 45.100 -0.292 0.000 0.965 70 G HN 0.688 nan 8.290 nan 0.000 0.542 71 Q N 0.606 120.175 119.800 -0.385 0.000 2.079 71 Q HA -0.018 4.321 4.340 -0.002 0.000 0.200 71 Q C 0.253 176.120 176.000 -0.223 0.000 0.974 71 Q CA 1.083 56.727 55.803 -0.264 0.000 0.840 71 Q CB -0.009 28.630 28.738 -0.166 0.000 0.898 71 Q HN 0.655 nan 8.270 nan 0.000 0.430 72 Y N -3.183 117.002 120.300 -0.191 0.000 2.605 72 Y HA 0.618 5.168 4.550 0.000 0.000 0.343 72 Y C -1.254 174.501 175.900 -0.240 0.000 1.036 72 Y CA -2.030 55.955 58.100 -0.192 0.000 1.065 72 Y CB 0.560 38.968 38.460 -0.086 0.000 1.288 72 Y HN -0.211 nan 8.280 nan 0.000 0.481 73 F N 1.483 121.548 119.950 0.192 0.000 2.421 73 F HA 0.741 5.267 4.527 -0.002 0.000 0.337 73 F C 0.376 176.116 175.800 -0.100 0.000 1.105 73 F CA -1.356 56.620 58.000 -0.041 0.000 1.049 73 F CB 1.672 40.585 39.000 -0.144 0.000 1.139 73 F HN 0.814 nan 8.300 nan 0.000 0.479 74 A N 4.037 126.850 122.820 -0.011 0.000 2.328 74 A HA 0.670 4.989 4.320 -0.002 0.000 0.284 74 A C -1.345 175.977 177.584 -0.438 0.000 1.160 74 A CA -0.123 51.871 52.037 -0.071 0.000 0.818 74 A CB -0.293 18.747 19.000 0.066 0.000 1.087 74 A HN 0.527 nan 8.150 nan 0.000 0.504 75 F N 1.323 121.336 119.950 0.105 0.000 2.536 75 F HA 0.487 5.012 4.527 -0.003 0.000 0.322 75 F C 1.020 176.855 175.800 0.057 0.000 1.144 75 F CA -0.613 57.425 58.000 0.062 0.000 0.924 75 F CB 1.944 40.973 39.000 0.048 0.000 1.181 75 F HN 0.741 nan 8.300 nan 0.000 0.438 76 G N 2.224 111.154 108.800 0.216 0.000 2.225 76 G HA2 0.126 4.085 3.960 -0.002 0.000 0.245 76 G HA3 0.126 4.085 3.960 -0.002 0.000 0.245 76 G C 0.325 175.309 174.900 0.140 0.000 1.249 76 G CA 0.046 45.238 45.100 0.154 0.000 0.919 76 G HN 0.835 nan 8.290 nan 0.000 0.486 77 Q N 1.193 121.063 119.800 0.116 0.000 2.499 77 Q HA 0.176 4.515 4.340 -0.002 0.000 0.213 77 Q C 1.101 177.140 176.000 0.065 0.000 0.929 77 Q CA 0.841 56.695 55.803 0.084 0.000 0.904 77 Q CB 0.440 29.222 28.738 0.073 0.000 1.052 77 Q HN 0.683 nan 8.270 nan 0.000 0.589 78 S N -0.530 115.212 115.700 0.071 0.000 2.546 78 S HA 0.698 5.167 4.470 -0.002 0.000 0.274 78 S C -0.936 173.706 174.600 0.070 0.000 1.121 78 S CA -0.873 57.362 58.200 0.059 0.000 0.887 78 S CB 1.878 65.106 63.200 0.045 0.000 1.094 78 S HN 0.191 nan 8.310 nan 0.000 0.474 79 I N 2.102 122.707 120.570 0.058 0.000 2.569 79 I HA 0.528 4.697 4.170 -0.002 0.000 0.290 79 I C -0.770 175.370 176.117 0.038 0.000 1.088 79 I CA -0.361 60.976 61.300 0.061 0.000 1.047 79 I CB 2.284 40.323 38.000 0.065 0.000 1.237 79 I HN 0.852 nan 8.210 nan 0.000 0.421 80 N N 3.893 122.613 118.700 0.033 0.000 2.346 80 N HA 0.855 5.594 4.740 -0.002 0.000 0.289 80 N C -1.474 174.025 175.510 -0.019 0.000 1.027 80 N CA -0.355 52.697 53.050 0.004 0.000 0.864 80 N CB 1.818 40.310 38.487 0.008 0.000 1.370 80 N HN 0.764 nan 8.380 nan 0.000 0.481 81 A N 2.976 125.751 122.820 -0.075 0.000 2.371 81 A HA 0.577 4.896 4.320 -0.002 0.000 0.311 81 A C -1.264 176.181 177.584 -0.233 0.000 1.068 81 A CA -0.846 51.093 52.037 -0.163 0.000 0.744 81 A CB 0.943 19.792 19.000 -0.252 0.000 1.239 81 A HN 0.735 nan 8.150 nan 0.000 0.435 82 N N 2.031 120.610 118.700 -0.202 0.000 2.407 82 N HA 0.267 5.006 4.740 -0.002 0.000 0.277 82 N C -1.437 173.975 175.510 -0.164 0.000 0.995 82 N CA -0.395 52.551 53.050 -0.172 0.000 0.903 82 N CB 1.166 39.613 38.487 -0.067 0.000 1.218 82 N HN 0.630 nan 8.380 nan 0.000 0.487 83 H N 3.255 122.325 119.070 0.000 0.000 2.761 83 H HA 0.151 4.707 4.556 -0.001 0.000 0.284 83 H C 0.860 176.175 175.328 -0.022 0.000 1.105 83 H CA -0.462 55.581 56.048 -0.009 0.000 1.352 83 H CB 1.425 31.177 29.762 -0.016 0.000 1.423 83 H HN 0.377 nan 8.280 nan 0.000 0.464 84 L N 2.065 123.343 121.223 0.091 0.000 2.168 84 L HA 0.077 4.416 4.340 -0.002 0.000 0.203 84 L C 0.636 177.512 176.870 0.010 0.000 1.078 84 L CA 1.064 55.925 54.840 0.035 0.000 0.780 84 L CB -0.161 41.912 42.059 0.024 0.000 0.939 84 L HN 0.475 nan 8.230 nan 0.000 0.451 85 N N -0.106 118.597 118.700 0.006 0.000 2.310 85 N HA 0.323 5.062 4.740 -0.002 0.000 0.292 85 N C -2.635 172.838 175.510 -0.061 0.000 1.049 85 N CA -1.033 51.999 53.050 -0.030 0.000 0.849 85 N CB 2.455 40.934 38.487 -0.015 0.000 1.532 85 N HN -0.092 nan 8.380 nan 0.000 0.479 86 P HA 0.153 nan 4.420 nan 0.000 0.271 86 P C -0.637 176.635 177.300 -0.046 0.000 1.218 86 P CA -0.047 62.918 63.100 -0.225 0.000 0.780 86 P CB 1.525 32.876 31.700 -0.582 0.000 0.901 87 K N 2.129 122.563 120.400 0.056 0.000 2.378 87 K HA 0.235 4.554 4.320 -0.002 0.000 0.252 87 K C -0.181 176.594 176.600 0.291 0.000 0.931 87 K CA -0.843 55.525 56.287 0.135 0.000 0.794 87 K CB 1.403 33.931 32.500 0.048 0.000 1.181 87 K HN 0.257 nan 8.250 nan 0.000 0.425 88 K N 1.883 122.415 120.400 0.220 0.000 2.401 88 K HA 0.003 4.322 4.320 -0.002 0.000 0.278 88 K C -0.229 176.393 176.600 0.036 0.000 1.018 88 K CA 0.002 56.337 56.287 0.080 0.000 0.981 88 K CB 0.774 33.270 32.500 -0.006 0.000 0.933 88 K HN 0.611 nan 8.250 nan 0.000 0.477 89 C N 5.853 125.156 119.300 0.007 0.000 2.485 89 C HA 0.091 4.550 4.460 -0.002 0.000 0.408 89 C C -0.096 174.899 174.990 0.009 0.000 1.034 89 C CA -0.003 59.029 59.018 0.024 0.000 1.267 89 C CB -2.093 25.674 27.740 0.045 0.000 1.703 89 C HN 0.737 nan 8.230 nan 0.000 0.530 90 E N 2.600 122.799 120.200 -0.002 0.000 2.407 90 E HA 0.602 4.951 4.350 -0.002 0.000 0.279 90 E C 0.363 176.956 176.600 -0.011 0.000 1.012 90 E CA -0.317 56.083 56.400 -0.001 0.000 0.800 90 E CB 0.551 30.246 29.700 -0.008 0.000 1.276 90 E HN 0.653 nan 8.360 nan 0.000 0.452 91 G N 0.874 109.688 108.800 0.023 0.000 2.561 91 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.289 91 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.289 91 G C -0.342 174.643 174.900 0.142 0.000 1.169 91 G CA 0.721 45.861 45.100 0.066 0.000 0.980 91 G HN 1.240 nan 8.290 nan 0.000 0.550 92 F N -1.066 118.871 119.950 -0.022 0.000 2.662 92 F HA 0.807 5.333 4.527 -0.002 0.000 0.312 92 F C -0.103 175.691 175.800 -0.009 0.000 1.113 92 F CA -0.791 57.192 58.000 -0.028 0.000 0.951 92 F CB 1.427 40.420 39.000 -0.012 0.000 1.344 92 F HN 1.173 nan 8.300 nan 0.000 0.462 93 V N -0.106 119.910 119.914 0.171 0.000 2.864 93 V HA 0.662 4.781 4.120 -0.002 0.000 0.314 93 V C -1.165 175.095 176.094 0.276 0.000 1.073 93 V CA -0.972 61.396 62.300 0.112 0.000 0.956 93 V CB 1.653 33.515 31.823 0.065 0.000 1.023 93 V HN 0.877 nan 8.190 nan 0.000 0.435 94 N N 1.489 120.317 118.700 0.213 0.000 2.430 94 N HA 0.766 5.505 4.740 -0.002 0.000 0.292 94 N C -0.538 175.070 175.510 0.163 0.000 1.051 94 N CA -0.102 53.077 53.050 0.215 0.000 0.917 94 N CB 1.824 40.427 38.487 0.193 0.000 1.164 94 N HN 1.186 nan 8.380 nan 0.000 0.484 95 A N 2.435 125.369 122.820 0.190 0.000 2.310 95 A HA 0.534 4.852 4.320 -0.002 0.000 0.304 95 A C -0.443 177.233 177.584 0.154 0.000 1.231 95 A CA -0.686 51.470 52.037 0.199 0.000 0.799 95 A CB 0.434 19.605 19.000 0.284 0.000 1.162 95 A HN 0.641 nan 8.150 nan 0.000 0.486 96 R N 1.674 122.149 120.500 -0.043 0.000 2.437 96 R HA 0.593 4.932 4.340 -0.002 0.000 0.310 96 R C 0.077 176.019 176.300 -0.596 0.000 0.955 96 R CA -0.431 55.496 56.100 -0.288 0.000 0.851 96 R CB 2.407 32.648 30.300 -0.098 0.000 1.161 96 R HN 0.755 nan 8.270 nan 0.000 0.446 97 G N 2.095 110.068 108.800 -1.378 0.000 2.420 97 G HA2 0.579 4.537 3.960 -0.002 0.000 0.331 97 G HA3 0.579 4.537 3.960 -0.002 0.000 0.331 97 G C -1.608 173.131 174.900 -0.268 0.000 1.168 97 G CA -0.490 44.003 45.100 -1.012 0.000 0.936 97 G HN 0.365 nan 8.290 nan 0.000 0.479 98 L N 1.538 122.822 121.223 0.102 0.000 2.381 98 L HA 0.533 4.872 4.340 -0.002 0.000 0.274 98 L C -0.559 176.320 176.870 0.016 0.000 0.988 98 L CA -0.779 54.109 54.840 0.079 0.000 0.824 98 L CB 1.873 43.926 42.059 -0.010 0.000 1.263 98 L HN 0.449 nan 8.230 nan 0.000 0.410 99 L N 6.221 127.262 121.223 -0.303 0.000 2.407 99 L HA 0.177 4.516 4.340 -0.002 0.000 0.282 99 L C 0.742 177.403 176.870 -0.349 0.000 1.110 99 L CA 0.026 54.419 54.840 -0.744 0.000 0.863 99 L CB 0.813 42.296 42.059 -0.960 0.000 1.207 99 L HN 0.885 nan 8.230 nan 0.000 0.454 100 L N 3.797 124.857 121.223 -0.272 0.000 2.209 100 L HA 0.071 4.410 4.340 -0.002 0.000 0.207 100 L C 0.907 177.695 176.870 -0.136 0.000 1.094 100 L CA 0.829 55.583 54.840 -0.144 0.000 0.790 100 L CB -0.139 41.871 42.059 -0.081 0.000 0.932 100 L HN 0.500 nan 8.230 nan 0.000 0.447 101 K N 0.573 120.866 120.400 -0.179 0.000 2.565 101 K HA 0.164 4.483 4.320 -0.002 0.000 0.249 101 K C -1.043 175.477 176.600 -0.132 0.000 0.958 101 K CA -0.471 55.746 56.287 -0.117 0.000 0.806 101 K CB 1.399 33.861 32.500 -0.064 0.000 1.194 101 K HN -0.227 nan 8.250 nan 0.000 0.434 102 N N 3.043 121.691 118.700 -0.088 0.000 3.083 102 N HA 0.209 4.948 4.740 -0.002 0.000 0.260 102 N C -0.455 175.092 175.510 0.061 0.000 1.163 102 N CA -0.067 52.972 53.050 -0.017 0.000 1.060 102 N CB 0.781 39.230 38.487 -0.062 0.000 1.345 102 N HN 0.761 nan 8.380 nan 0.000 0.515 103 G N 0.669 109.511 108.800 0.070 0.000 2.562 103 G HA2 0.083 4.042 3.960 -0.002 0.000 0.275 103 G HA3 0.083 4.042 3.960 -0.002 0.000 0.275 103 G C 0.701 175.555 174.900 -0.076 0.000 1.196 103 G CA -0.427 44.662 45.100 -0.017 0.000 0.908 103 G HN 0.473 nan 8.290 nan 0.000 0.524 104 K N -0.571 119.780 120.400 -0.082 0.000 2.365 104 K HA 0.022 4.341 4.320 -0.002 0.000 0.197 104 K C 2.137 178.626 176.600 -0.186 0.000 1.042 104 K CA 0.634 56.859 56.287 -0.105 0.000 0.987 104 K CB 0.045 32.517 32.500 -0.047 0.000 0.779 104 K HN 0.633 nan 8.250 nan 0.000 0.484 105 R N -1.730 118.661 120.500 -0.181 0.000 2.435 105 R HA 0.224 4.563 4.340 -0.002 0.000 0.221 105 R C 0.017 176.186 176.300 -0.218 0.000 0.885 105 R CA -0.289 55.701 56.100 -0.183 0.000 1.018 105 R CB 0.337 30.579 30.300 -0.096 0.000 1.259 105 R HN -0.096 nan 8.270 nan 0.000 0.597 106 N N 0.587 119.161 118.700 -0.210 0.000 2.264 106 N HA 0.266 5.005 4.740 -0.002 0.000 0.288 106 N C -1.717 173.714 175.510 -0.132 0.000 1.094 106 N CA -0.576 52.375 53.050 -0.164 0.000 0.817 106 N CB 2.381 40.832 38.487 -0.060 0.000 1.604 106 N HN 0.162 nan 8.380 nan 0.000 0.473 107 H N -0.170 118.847 119.070 -0.089 0.000 2.492 107 H HA 0.489 5.043 4.556 -0.003 0.000 0.345 107 H C -0.675 174.597 175.328 -0.093 0.000 1.136 107 H CA -0.866 55.098 56.048 -0.139 0.000 1.202 107 H CB 2.153 31.854 29.762 -0.102 0.000 1.524 107 H HN 0.065 nan 8.280 nan 0.000 0.506 108 V N 3.624 123.497 119.914 -0.067 0.000 2.376 108 V HA 0.107 4.226 4.120 -0.002 0.000 0.287 108 V C -1.018 174.999 176.094 -0.128 0.000 1.015 108 V CA -0.770 61.515 62.300 -0.024 0.000 0.834 108 V CB 0.552 32.367 31.823 -0.014 0.000 1.001 108 V HN 0.683 nan 8.190 nan 0.000 0.428 109 W N 2.672 124.025 121.300 0.088 0.000 2.391 109 W HA 0.512 5.173 4.660 0.002 0.000 0.311 109 W C 0.446 177.001 176.519 0.060 0.000 1.087 109 W CA -0.389 57.010 57.345 0.090 0.000 1.209 109 W CB 1.169 30.744 29.460 0.191 0.000 1.273 109 W HN 0.544 nan 8.180 nan 0.000 0.482 110 E N 4.597 124.940 120.200 0.239 0.000 2.130 110 E HA 0.405 4.754 4.350 -0.002 0.000 0.284 110 E C -0.953 175.719 176.600 0.121 0.000 1.018 110 E CA -0.296 56.188 56.400 0.140 0.000 0.817 110 E CB 0.533 30.270 29.700 0.062 0.000 1.078 110 E HN 0.459 nan 8.360 nan 0.000 0.396 111 I N 4.618 125.253 120.570 0.108 0.000 2.406 111 I HA 0.307 4.476 4.170 -0.002 0.000 0.290 111 I C -0.299 175.844 176.117 0.043 0.000 0.999 111 I CA -0.853 60.481 61.300 0.057 0.000 1.124 111 I CB 1.823 39.918 38.000 0.157 0.000 1.289 111 I HN 0.333 nan 8.210 nan 0.000 0.441 112 K N 6.668 127.072 120.400 0.006 0.000 2.265 112 K HA 0.552 4.871 4.320 -0.002 0.000 0.267 112 K C -0.985 175.645 176.600 0.050 0.000 0.994 112 K CA -0.702 55.602 56.287 0.027 0.000 0.860 112 K CB 1.878 34.385 32.500 0.011 0.000 1.099 112 K HN 0.387 nan 8.250 nan 0.000 0.448 113 I N 3.766 124.380 120.570 0.072 0.000 2.312 113 I HA 0.176 4.345 4.170 -0.002 0.000 0.290 113 I C 0.641 176.796 176.117 0.063 0.000 1.008 113 I CA -0.337 61.015 61.300 0.086 0.000 1.226 113 I CB 0.574 38.639 38.000 0.108 0.000 1.371 113 I HN 0.661 nan 8.210 nan 0.000 0.468 114 T N 1.640 116.227 114.554 0.056 0.000 2.916 114 T HA 0.615 4.964 4.350 -0.002 0.000 0.292 114 T C -0.291 174.408 174.700 -0.000 0.000 1.064 114 T CA -0.879 61.238 62.100 0.029 0.000 1.011 114 T CB 2.545 71.431 68.868 0.030 0.000 1.152 114 T HN 0.505 nan 8.240 nan 0.000 0.510 115 D N 0.261 120.634 120.400 -0.045 0.000 2.469 115 D HA 0.250 4.889 4.640 -0.002 0.000 0.278 115 D C 1.046 177.217 176.300 -0.215 0.000 1.231 115 D CA -0.557 53.361 54.000 -0.137 0.000 1.075 115 D CB 0.068 40.794 40.800 -0.124 0.000 1.121 115 D HN 0.534 nan 8.370 nan 0.000 0.571 116 E N -0.905 119.046 120.200 -0.414 0.000 2.130 116 E HA -0.140 4.209 4.350 -0.002 0.000 0.196 116 E C 0.931 177.453 176.600 -0.130 0.000 0.998 116 E CA 1.302 57.423 56.400 -0.464 0.000 0.806 116 E CB -0.213 29.186 29.700 -0.502 0.000 0.738 116 E HN 0.347 nan 8.360 nan 0.000 0.459 117 N N 0.503 119.146 118.700 -0.094 0.000 2.235 117 N HA -0.009 4.730 4.740 -0.002 0.000 0.209 117 N C -0.544 174.958 175.510 -0.014 0.000 1.122 117 N CA 0.233 53.263 53.050 -0.033 0.000 0.845 117 N CB 0.787 39.255 38.487 -0.032 0.000 1.004 117 N HN 0.016 nan 8.380 nan 0.000 0.499 118 E N -0.792 119.400 120.200 -0.013 0.000 3.181 118 E HA -0.133 4.216 4.350 -0.002 0.000 0.293 118 E C -0.661 175.940 176.600 0.002 0.000 0.936 118 E CA 0.578 56.983 56.400 0.007 0.000 0.975 118 E CB -2.448 27.264 29.700 0.021 0.000 1.496 118 E HN 0.175 nan 8.360 nan 0.000 0.429 119 T N 1.540 116.088 114.554 -0.010 0.000 2.814 119 T HA 0.267 4.616 4.350 -0.002 0.000 0.297 119 T C 0.552 175.252 174.700 0.001 0.000 0.956 119 T CA -0.527 61.569 62.100 -0.006 0.000 1.123 119 T CB 0.561 69.422 68.868 -0.012 0.000 0.902 119 T HN 0.091 nan 8.240 nan 0.000 0.528 120 L N 6.099 127.327 121.223 0.009 0.000 2.500 120 L HA 0.100 4.439 4.340 -0.002 0.000 0.272 120 L C 0.870 177.753 176.870 0.021 0.000 1.149 120 L CA 0.323 55.174 54.840 0.018 0.000 0.897 120 L CB -0.237 41.833 42.059 0.018 0.000 1.178 120 L HN 0.589 nan 8.230 nan 0.000 0.473 121 I N 1.876 122.465 120.570 0.032 0.000 2.512 121 I HA 0.108 4.277 4.170 -0.002 0.000 0.247 121 I C 0.657 176.823 176.117 0.082 0.000 1.094 121 I CA 0.670 61.994 61.300 0.040 0.000 1.427 121 I CB -0.617 37.403 38.000 0.033 0.000 1.149 121 I HN 0.559 nan 8.210 nan 0.000 0.438 122 S N 0.272 116.033 115.700 0.103 0.000 2.540 122 S HA 0.460 4.929 4.470 -0.002 0.000 0.275 122 S C -0.609 174.038 174.600 0.079 0.000 1.123 122 S CA -0.559 57.722 58.200 0.136 0.000 0.907 122 S CB 2.923 66.288 63.200 0.276 0.000 1.081 122 S HN 0.224 nan 8.310 nan 0.000 0.476 123 Q N 2.317 122.143 119.800 0.042 0.000 2.322 123 Q HA 0.738 5.077 4.340 -0.002 0.000 0.265 123 Q C -1.626 174.386 176.000 0.019 0.000 0.985 123 Q CA -0.436 55.386 55.803 0.032 0.000 0.849 123 Q CB 0.721 29.471 28.738 0.019 0.000 1.274 123 Q HN 0.695 nan 8.270 nan 0.000 0.449 124 I N 2.853 123.452 120.570 0.047 0.000 2.569 124 I HA 0.374 4.543 4.170 -0.002 0.000 0.290 124 I C -0.799 175.370 176.117 0.088 0.000 1.088 124 I CA -0.840 60.492 61.300 0.054 0.000 1.047 124 I CB 2.621 40.667 38.000 0.078 0.000 1.237 124 I HN 0.542 nan 8.210 nan 0.000 0.421 125 T N 5.175 119.778 114.554 0.082 0.000 2.779 125 T HA 0.507 4.856 4.350 -0.002 0.000 0.280 125 T C -0.334 174.446 174.700 0.134 0.000 0.987 125 T CA -0.480 61.688 62.100 0.113 0.000 0.966 125 T CB 1.748 70.662 68.868 0.077 0.000 0.933 125 T HN 0.192 nan 8.240 nan 0.000 0.442 126 V N 4.216 124.252 119.914 0.204 0.000 2.384 126 V HA 0.399 4.518 4.120 -0.002 0.000 0.287 126 V C -0.095 176.143 176.094 0.240 0.000 1.020 126 V CA -0.818 61.610 62.300 0.213 0.000 0.850 126 V CB 1.726 33.691 31.823 0.237 0.000 0.987 126 V HN 0.703 nan 8.190 nan 0.000 0.436 127 V N 5.075 125.090 119.914 0.168 0.000 2.350 127 V HA 0.416 4.535 4.120 -0.002 0.000 0.276 127 V C 0.010 176.198 176.094 0.157 0.000 1.028 127 V CA -0.665 61.723 62.300 0.147 0.000 0.860 127 V CB 1.292 33.167 31.823 0.088 0.000 0.990 127 V HN 0.815 nan 8.190 nan 0.000 0.453 128 N N 3.335 122.148 118.700 0.189 0.000 2.438 128 N HA 0.600 5.339 4.740 -0.002 0.000 0.282 128 N C 0.017 175.568 175.510 0.069 0.000 1.037 128 N CA -0.227 52.920 53.050 0.163 0.000 0.942 128 N CB 2.014 40.644 38.487 0.238 0.000 1.136 128 N HN 0.807 nan 8.380 nan 0.000 0.481 129 A N 2.019 124.892 122.820 0.088 0.000 2.401 129 A HA 0.408 4.727 4.320 -0.002 0.000 0.259 129 A C -0.423 177.164 177.584 0.005 0.000 1.103 129 A CA -0.254 51.811 52.037 0.047 0.000 0.789 129 A CB -0.000 19.064 19.000 0.107 0.000 1.035 129 A HN 0.502 nan 8.150 nan 0.000 0.491 130 L N 3.644 124.777 121.223 -0.150 0.000 2.283 130 L HA 0.408 4.747 4.340 -0.002 0.000 0.281 130 L C -0.000 176.814 176.870 -0.092 0.000 1.033 130 L CA -0.130 54.521 54.840 -0.316 0.000 0.848 130 L CB 0.994 42.550 42.059 -0.837 0.000 1.226 130 L HN 0.540 nan 8.230 nan 0.000 0.429 131 V N 2.645 122.634 119.914 0.125 0.000 2.448 131 V HA 0.730 4.849 4.120 -0.002 0.000 0.295 131 V C -2.473 173.739 176.094 0.197 0.000 1.025 131 V CA -2.504 59.901 62.300 0.175 0.000 0.859 131 V CB 1.413 33.386 31.823 0.251 0.000 0.988 131 V HN 0.447 nan 8.190 nan 0.000 0.431 132 P HA 0.199 nan 4.420 nan 0.000 0.267 132 P C -0.583 176.734 177.300 0.027 0.000 1.201 132 P CA 0.189 63.330 63.100 0.067 0.000 0.775 132 P CB 0.153 31.880 31.700 0.046 0.000 0.854 133 Q N -0.145 119.595 119.800 -0.100 0.000 2.805 133 Q HA 0.419 4.758 4.340 -0.002 0.000 0.360 133 Q C -0.395 175.528 176.000 -0.128 0.000 0.832 133 Q CA -0.842 54.855 55.803 -0.177 0.000 1.020 133 Q CB 0.687 28.965 28.738 -0.767 0.000 1.444 133 Q HN 0.053 nan 8.270 nan 0.000 0.391 134 K N 0.000 120.373 120.400 -0.045 0.000 2.780 134 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 134 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 134 K CB 0.000 32.511 32.500 0.018 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543