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 2xtg_1_P DATA FIRST_RESID 5 DATA SEQUENCE DLRPNPGANK RRKRVGRGPG SGHGKTATRG HKGQKSRSGG LKDPRRFEGG DATA SEQUENCE RSTTLMRLPK RGMQGQVPGE IKRPRYQGVN LKDLARFEGE VTPELLVRAG DATA SEQUENCE LLKKGYRLKI LGEGEAKPLK VVAHAFSKSA LEKLKAAGGE PVLLEA 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.300 176.300 -0.000 0.000 2.045 5 D CA 0.000 54.000 54.000 0.000 0.000 0.868 5 D CB 0.000 40.800 40.800 0.000 0.000 0.688 6 L N 2.676 123.899 121.223 -0.000 0.000 2.444 6 L HA 0.400 4.740 4.340 -0.000 0.000 0.251 6 L C 1.872 178.742 176.870 -0.000 0.000 1.247 6 L CA 0.391 55.231 54.840 -0.000 0.000 0.825 6 L CB 0.357 42.416 42.059 -0.000 0.000 1.129 6 L HN 0.659 nan 8.230 nan 0.000 0.527 7 R N 0.905 121.405 120.500 -0.000 0.000 2.078 7 R HA 0.034 4.374 4.340 -0.000 0.000 0.224 7 R C -1.345 174.954 176.300 -0.000 0.000 1.149 7 R CA 1.225 57.325 56.100 -0.000 0.000 0.916 7 R CB -1.474 28.826 30.300 -0.000 0.000 0.821 7 R HN 0.579 nan 8.270 nan 0.000 0.434 8 P HA 0.116 nan 4.420 nan 0.000 0.238 8 P C -0.951 176.349 177.300 -0.000 0.000 1.714 8 P CA 0.497 63.597 63.100 -0.001 0.000 0.908 8 P CB -0.168 31.531 31.700 -0.001 0.000 1.893 9 N N -0.515 118.184 118.700 -0.000 0.000 2.332 9 N HA 0.119 4.859 4.740 -0.000 0.000 0.190 9 N C -1.140 174.370 175.510 -0.000 0.000 1.117 9 N CA 0.023 53.073 53.050 -0.000 0.000 0.883 9 N CB -0.202 38.285 38.487 -0.000 0.000 1.089 9 N HN 0.382 nan 8.380 nan 0.000 0.480 10 P HA 0.507 nan 4.420 nan 0.000 0.304 10 P C -0.354 176.946 177.300 -0.000 0.000 1.310 10 P CA -0.261 62.839 63.100 -0.000 0.000 0.796 10 P CB 1.428 33.128 31.700 -0.000 0.000 1.297 11 G N -1.073 107.726 108.800 -0.000 0.000 2.499 11 G HA2 0.443 4.403 3.960 -0.000 0.000 0.474 11 G HA3 0.443 4.403 3.960 -0.000 0.000 0.474 11 G C 0.044 174.944 174.900 -0.000 0.000 1.044 11 G CA 0.233 45.333 45.100 -0.000 0.000 1.316 11 G HN 0.832 nan 8.290 nan 0.000 0.617 12 A N 0.904 123.724 122.820 -0.000 0.000 1.417 12 A HA -0.082 4.238 4.320 -0.000 0.000 0.175 12 A C 0.975 178.559 177.584 -0.000 0.000 1.209 12 A CA 1.253 53.290 52.037 -0.000 0.000 0.621 12 A CB -0.870 18.130 19.000 -0.000 0.000 1.088 12 A HN 2.447 nan 8.150 nan 0.000 0.157 13 N N 2.144 120.844 118.700 0.000 0.000 3.193 13 N HA 0.374 5.114 4.740 -0.000 0.000 0.312 13 N C 0.486 175.997 175.510 0.000 0.000 1.261 13 N CA 0.073 53.123 53.050 0.000 0.000 1.208 13 N CB 0.175 38.662 38.487 0.001 0.000 1.471 13 N HN 0.887 nan 8.380 nan 0.000 0.548 14 K N -0.175 120.225 120.400 -0.000 0.000 8.205 14 K HA -0.196 4.124 4.320 -0.000 0.000 0.216 14 K C -0.579 176.021 176.600 -0.000 0.000 1.558 14 K CA 0.255 56.542 56.287 -0.000 0.000 0.993 14 K CB -0.834 31.666 32.500 0.000 0.000 0.397 14 K HN 0.232 nan 8.250 nan 0.000 0.493 15 R N 2.359 122.859 120.500 0.000 0.000 2.435 15 R HA 0.019 4.359 4.340 -0.000 0.000 0.325 15 R C 0.996 177.297 176.300 0.001 0.000 1.149 15 R CA 0.795 56.895 56.100 0.001 0.000 0.995 15 R CB 0.187 30.488 30.300 0.001 0.000 1.008 15 R HN 0.343 nan 8.270 nan 0.000 0.470 16 R N 0.840 121.340 120.500 0.000 0.000 2.551 16 R HA 0.105 4.445 4.340 -0.000 0.000 0.202 16 R C 0.275 176.575 176.300 0.000 0.000 0.861 16 R CA -0.196 55.904 56.100 0.000 0.000 1.018 16 R CB -0.300 30.000 30.300 -0.000 0.000 1.435 16 R HN 0.208 nan 8.270 nan 0.000 0.659 17 K N 1.472 121.872 120.400 -0.000 0.000 3.421 17 K HA -0.257 4.063 4.320 -0.000 0.000 0.268 17 K C 0.423 177.023 176.600 -0.000 0.000 0.840 17 K CA 0.440 56.726 56.287 -0.001 0.000 0.627 17 K CB -0.306 32.194 32.500 -0.000 0.000 1.561 17 K HN 0.202 nan 8.250 nan 0.000 0.458 18 R N 0.356 120.855 120.500 -0.000 0.000 2.261 18 R HA -0.101 4.239 4.340 -0.000 0.000 0.236 18 R C 0.463 176.763 176.300 -0.000 0.000 1.141 18 R CA 1.341 57.441 56.100 0.000 0.000 1.001 18 R CB -0.607 29.692 30.300 -0.000 0.000 0.866 18 R HN 0.404 nan 8.270 nan 0.000 0.468 19 V N 0.056 119.969 119.914 -0.002 0.000 2.420 19 V HA 0.268 4.387 4.120 -0.000 0.000 0.274 19 V C 0.882 176.976 176.094 -0.001 0.000 1.003 19 V CA -0.231 62.067 62.300 -0.003 0.000 1.092 19 V CB 0.138 31.956 31.823 -0.007 0.000 1.002 19 V HN 0.137 nan 8.190 nan 0.000 0.473 20 G N 4.189 112.990 108.800 0.001 0.000 2.562 20 G HA2 0.402 4.362 3.960 -0.000 0.000 0.275 20 G HA3 0.402 4.362 3.960 -0.000 0.000 0.275 20 G C -0.099 174.804 174.900 0.004 0.000 1.196 20 G CA -1.128 43.975 45.100 0.005 0.000 0.908 20 G HN 0.892 nan 8.290 nan 0.000 0.524 21 R N 0.246 120.751 120.500 0.010 0.000 2.291 21 R HA 0.296 4.635 4.340 -0.000 0.000 0.333 21 R C 0.623 176.928 176.300 0.009 0.000 1.082 21 R CA -0.081 56.024 56.100 0.008 0.000 0.948 21 R CB -0.154 30.156 30.300 0.017 0.000 1.009 21 R HN 0.501 nan 8.270 nan 0.000 0.460 22 G N 4.232 113.033 108.800 0.002 0.000 2.370 22 G HA2 0.325 4.285 3.960 -0.000 0.000 0.272 22 G HA3 0.325 4.285 3.960 -0.000 0.000 0.272 22 G C -2.169 172.735 174.900 0.006 0.000 1.208 22 G CA -1.059 44.043 45.100 0.003 0.000 0.856 22 G HN 0.547 nan 8.290 nan 0.000 0.500 23 P HA 0.264 nan 4.420 nan 0.000 0.306 23 P C 0.211 177.521 177.300 0.018 0.000 1.678 23 P CA -0.189 62.921 63.100 0.017 0.000 1.350 23 P CB 1.355 33.070 31.700 0.025 0.000 1.627 24 G N 0.505 109.314 108.800 0.014 0.000 2.671 24 G HA2 0.546 4.506 3.960 -0.000 0.000 0.318 24 G HA3 0.546 4.506 3.960 -0.000 0.000 0.318 24 G C -0.668 174.242 174.900 0.016 0.000 1.250 24 G CA -0.450 44.659 45.100 0.015 0.000 1.028 24 G HN 0.130 nan 8.290 nan 0.000 0.501 25 S N 0.197 115.912 115.700 0.025 0.000 2.586 25 S HA 0.491 4.961 4.470 -0.000 0.000 0.277 25 S C 0.945 175.575 174.600 0.050 0.000 1.131 25 S CA -0.030 58.189 58.200 0.032 0.000 0.848 25 S CB 1.135 64.350 63.200 0.025 0.000 1.091 25 S HN 1.037 nan 8.310 nan 0.000 0.453 26 G N -0.030 108.802 108.800 0.054 0.000 2.479 26 G HA2 0.025 3.985 3.960 -0.000 0.000 0.220 26 G HA3 0.025 3.985 3.960 -0.000 0.000 0.220 26 G C 0.436 175.399 174.900 0.104 0.000 1.115 26 G CA 1.186 46.321 45.100 0.059 0.000 0.757 26 G HN 1.055 nan 8.290 nan 0.000 0.560 27 H N -2.320 116.747 119.070 -0.005 0.000 2.865 27 H HA 0.504 5.060 4.556 -0.000 0.000 0.362 27 H C 0.517 175.840 175.328 -0.009 0.000 1.114 27 H CA -0.358 55.686 56.048 -0.007 0.000 1.208 27 H CB 1.495 31.253 29.762 -0.006 0.000 1.727 27 H HN 0.291 nan 8.280 nan 0.000 0.534 28 G N 3.593 112.748 108.800 0.592 0.000 2.433 28 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.211 28 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.211 28 G C -1.405 173.569 174.900 0.124 0.000 1.214 28 G CA -0.643 44.600 45.100 0.238 0.000 1.271 28 G HN 0.523 nan 8.290 nan 0.000 0.503 29 K N 2.103 122.537 120.400 0.056 0.000 2.464 29 K HA 0.714 5.033 4.320 -0.000 0.000 0.252 29 K C -0.080 176.539 176.600 0.031 0.000 1.000 29 K CA -0.096 56.207 56.287 0.026 0.000 0.951 29 K CB 1.444 33.946 32.500 0.003 0.000 1.183 29 K HN 0.615 nan 8.250 nan 0.000 0.445 30 T N -0.109 114.464 114.554 0.031 0.000 2.889 30 T HA 0.617 4.967 4.350 -0.000 0.000 0.278 30 T C 1.208 175.920 174.700 0.021 0.000 0.995 30 T CA -0.275 61.842 62.100 0.027 0.000 0.966 30 T CB 1.317 70.202 68.868 0.028 0.000 1.237 30 T HN 0.474 nan 8.240 nan 0.000 0.591 31 A N 1.264 124.095 122.820 0.018 0.000 4.346 31 A HA -0.373 3.946 4.320 -0.000 0.000 0.347 31 A C 2.186 179.781 177.584 0.018 0.000 1.963 31 A CA 4.166 56.212 52.037 0.015 0.000 0.814 31 A CB -2.745 16.262 19.000 0.011 0.000 1.285 31 A HN 1.430 nan 8.150 nan 0.000 0.412 32 T N -2.768 111.797 114.554 0.019 0.000 2.869 32 T HA 0.082 4.432 4.350 -0.000 0.000 0.270 32 T C 0.862 175.582 174.700 0.034 0.000 1.082 32 T CA 1.921 64.036 62.100 0.025 0.000 1.123 32 T CB -0.311 68.573 68.868 0.027 0.000 0.856 32 T HN 1.798 nan 8.240 nan 0.000 0.499 33 R N 0.578 121.097 120.500 0.032 0.000 1.331 33 R HA 0.014 4.354 4.340 -0.000 0.000 0.415 33 R C 0.421 176.752 176.300 0.051 0.000 1.317 33 R CA 0.620 56.742 56.100 0.037 0.000 1.070 33 R CB -1.592 28.731 30.300 0.038 0.000 3.226 33 R HN 0.921 nan 8.270 nan 0.000 0.497 34 G N 4.370 113.187 108.800 0.028 0.000 2.764 34 G HA2 0.063 4.023 3.960 -0.000 0.000 0.264 34 G HA3 0.063 4.023 3.960 -0.000 0.000 0.264 34 G C -0.206 174.744 174.900 0.084 0.000 0.517 34 G CA 1.144 46.237 45.100 -0.013 0.000 1.109 34 G HN 1.031 nan 8.290 nan 0.000 0.249 35 H N 0.361 119.438 119.070 0.011 0.000 3.238 35 H HA -0.176 4.380 4.556 -0.000 0.000 0.164 35 H C 1.051 176.384 175.328 0.008 0.000 1.019 35 H CA 0.859 56.913 56.048 0.009 0.000 1.302 35 H CB -0.729 29.039 29.762 0.009 0.000 1.863 35 H HN 1.208 nan 8.280 nan 0.000 0.304 36 K N -2.189 118.303 120.400 0.154 0.000 1.804 36 K HA -0.081 4.238 4.320 -0.000 0.000 0.814 36 K C 0.824 177.455 176.600 0.052 0.000 2.081 36 K CA 1.394 57.726 56.287 0.076 0.000 1.325 36 K CB -1.682 30.857 32.500 0.065 0.000 2.487 36 K HN 1.660 nan 8.250 nan 0.000 0.272 37 G N 0.453 109.273 108.800 0.035 0.000 2.179 37 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.220 37 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.220 37 G C 0.276 175.187 174.900 0.017 0.000 0.990 37 G CA 1.357 46.471 45.100 0.024 0.000 0.646 37 G HN 0.757 nan 8.290 nan 0.000 0.517 38 Q N -2.047 117.763 119.800 0.016 0.000 1.845 38 Q HA 0.782 5.121 4.340 -0.000 0.000 0.152 38 Q C 0.115 176.119 176.000 0.006 0.000 0.453 38 Q CA -0.303 55.506 55.803 0.010 0.000 0.693 38 Q CB 0.926 29.670 28.738 0.010 0.000 0.936 38 Q HN 0.101 nan 8.270 nan 0.000 0.323 39 K N -0.662 119.741 120.400 0.004 0.000 2.842 39 K HA 0.144 4.463 4.320 -0.000 0.000 0.291 39 K C -1.278 175.320 176.600 -0.004 0.000 1.089 39 K CA 0.424 56.711 56.287 -0.000 0.000 0.883 39 K CB 1.489 33.988 32.500 -0.002 0.000 1.423 39 K HN 0.475 nan 8.250 nan 0.000 0.368 40 S N 0.960 116.656 115.700 -0.007 0.000 3.787 40 S HA -0.149 4.321 4.470 -0.000 0.000 0.321 40 S C -0.881 173.712 174.600 -0.011 0.000 1.119 40 S CA 1.226 59.419 58.200 -0.012 0.000 0.918 40 S CB -0.574 62.617 63.200 -0.015 0.000 0.913 40 S HN 0.394 nan 8.310 nan 0.000 0.506 41 R N 0.532 121.028 120.500 -0.007 0.000 2.818 41 R HA 0.461 4.801 4.340 -0.000 0.000 0.258 41 R C 0.229 176.528 176.300 -0.002 0.000 1.797 41 R CA 0.206 56.303 56.100 -0.006 0.000 1.532 41 R CB 0.074 30.374 30.300 -0.001 0.000 1.413 41 R HN 0.332 nan 8.270 nan 0.000 0.622 42 S N -1.960 113.737 115.700 -0.004 0.000 2.475 42 S HA 0.238 4.708 4.470 -0.000 0.000 0.270 42 S C 0.963 175.561 174.600 -0.002 0.000 1.026 42 S CA 0.230 58.429 58.200 -0.001 0.000 1.437 42 S CB 1.487 64.685 63.200 -0.002 0.000 1.215 42 S HN 0.517 nan 8.310 nan 0.000 0.648 43 G N 0.444 109.242 108.800 -0.004 0.000 4.731 43 G HA2 0.517 4.477 3.960 -0.000 0.000 0.219 43 G HA3 0.517 4.477 3.960 -0.000 0.000 0.219 43 G C 0.235 175.133 174.900 -0.005 0.000 0.668 43 G CA 0.429 45.527 45.100 -0.003 0.000 0.964 43 G HN 1.387 nan 8.290 nan 0.000 0.679 44 G N -0.547 108.249 108.800 -0.008 0.000 2.764 44 G HA2 0.365 4.324 3.960 -0.000 0.000 0.678 44 G HA3 0.365 4.324 3.960 -0.000 0.000 0.678 44 G C -0.812 174.081 174.900 -0.011 0.000 1.341 44 G CA -0.138 44.957 45.100 -0.007 0.000 0.836 44 G HN 0.941 nan 8.290 nan 0.000 0.632 45 L N 0.793 122.010 121.223 -0.009 0.000 2.970 45 L HA 0.915 5.255 4.340 -0.000 0.000 0.214 45 L C 1.805 178.670 176.870 -0.008 0.000 1.317 45 L CA -0.329 54.503 54.840 -0.012 0.000 1.187 45 L CB 0.751 42.805 42.059 -0.008 0.000 2.155 45 L HN 0.605 nan 8.230 nan 0.000 0.554 46 K N -1.339 119.059 120.400 -0.003 0.000 2.240 46 K HA 0.163 4.482 4.320 -0.000 0.000 0.202 46 K C 0.593 177.277 176.600 0.141 0.000 1.053 46 K CA 1.060 57.344 56.287 -0.005 0.000 0.973 46 K CB 0.167 32.594 32.500 -0.122 0.000 0.924 46 K HN 0.648 nan 8.250 nan 0.000 0.477 47 D N -2.086 118.404 120.400 0.151 0.000 2.756 47 D HA 0.172 4.811 4.640 -0.000 0.000 0.148 47 D C -1.254 175.098 176.300 0.086 0.000 1.444 47 D CA 0.013 54.124 54.000 0.184 0.000 1.556 47 D CB -0.172 40.827 40.800 0.332 0.000 1.646 47 D HN -0.104 nan 8.370 nan 0.000 0.205 48 P HA 0.314 nan 4.420 nan 0.000 0.209 48 P C 0.696 178.042 177.300 0.077 0.000 1.158 48 P CA 0.270 63.425 63.100 0.091 0.000 0.899 48 P CB 0.992 32.723 31.700 0.052 0.000 0.756 49 R N -0.460 120.061 120.500 0.035 0.000 3.561 49 R HA -0.352 3.988 4.340 -0.000 0.000 0.540 49 R C 2.182 178.483 176.300 0.002 0.000 0.262 49 R CA 2.922 59.026 56.100 0.008 0.000 0.863 49 R CB -1.530 28.760 30.300 -0.017 0.000 0.654 49 R HN 0.294 nan 8.270 nan 0.000 0.372 50 R N 0.232 120.705 120.500 -0.044 0.000 2.093 50 R HA 0.049 4.389 4.340 -0.000 0.000 0.224 50 R C 1.034 177.312 176.300 -0.036 0.000 1.101 50 R CA 1.051 57.091 56.100 -0.101 0.000 0.979 50 R CB -0.292 29.855 30.300 -0.255 0.000 0.877 50 R HN 0.069 nan 8.270 nan 0.000 0.441 51 F N 2.145 122.092 119.950 -0.004 0.000 2.239 51 F HA 0.166 4.693 4.527 -0.000 0.000 0.288 51 F C 0.904 176.702 175.800 -0.004 0.000 1.225 51 F CA -0.881 57.116 58.000 -0.004 0.000 1.162 51 F CB 0.023 39.020 39.000 -0.005 0.000 1.484 51 F HN 0.038 nan 8.300 nan 0.000 0.512 52 E N -0.177 120.189 120.200 0.276 0.000 9.125 52 E HA -0.185 4.164 4.350 -0.000 0.000 0.418 52 E C 0.801 177.439 176.600 0.063 0.000 1.399 52 E CA 1.588 58.037 56.400 0.081 0.000 2.428 52 E CB -0.989 28.708 29.700 -0.006 0.000 1.064 52 E HN 0.892 nan 8.360 nan 0.000 0.392 53 G N -1.282 107.532 108.800 0.023 0.000 3.288 53 G HA2 0.114 4.073 3.960 -0.000 0.000 0.195 53 G HA3 0.114 4.073 3.960 -0.000 0.000 0.195 53 G C 0.836 175.739 174.900 0.005 0.000 1.093 53 G CA 0.553 45.663 45.100 0.016 0.000 0.852 53 G HN 1.611 nan 8.290 nan 0.000 0.453 54 G N 0.045 108.850 108.800 0.008 0.000 2.144 54 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.218 54 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.218 54 G C 0.322 175.230 174.900 0.013 0.000 0.988 54 G CA 1.340 46.439 45.100 -0.001 0.000 0.659 54 G HN 1.025 nan 8.290 nan 0.000 0.522 55 R N -0.123 120.392 120.500 0.025 0.000 2.867 55 R HA 0.645 4.985 4.340 -0.000 0.000 0.227 55 R C 0.380 176.701 176.300 0.035 0.000 1.372 55 R CA 0.047 56.162 56.100 0.025 0.000 1.083 55 R CB 0.322 30.635 30.300 0.022 0.000 1.596 55 R HN 0.064 nan 8.270 nan 0.000 0.522 56 S N 1.544 117.261 115.700 0.029 0.000 3.870 56 S HA 0.003 4.473 4.470 -0.000 0.000 0.198 56 S C 0.658 175.277 174.600 0.033 0.000 1.336 56 S CA 0.532 58.750 58.200 0.030 0.000 1.049 56 S CB -0.907 62.306 63.200 0.021 0.000 1.412 56 S HN 0.777 nan 8.310 nan 0.000 0.448 57 T N 0.302 114.886 114.554 0.049 0.000 9.723 57 T HA -0.375 3.975 4.350 -0.000 0.000 0.319 57 T C 0.953 175.670 174.700 0.028 0.000 1.568 57 T CA 2.451 64.581 62.100 0.049 0.000 1.898 57 T CB -1.238 67.653 68.868 0.038 0.000 2.243 57 T HN 0.540 nan 8.240 nan 0.000 0.682 58 T N 0.105 114.669 114.554 0.016 0.000 5.134 58 T HA 0.232 4.582 4.350 -0.000 0.000 0.324 58 T C 0.368 175.070 174.700 0.002 0.000 0.908 58 T CA 0.265 62.370 62.100 0.009 0.000 0.526 58 T CB -0.571 68.300 68.868 0.005 0.000 0.705 58 T HN 0.689 nan 8.240 nan 0.000 0.406 59 L N 2.366 123.591 121.223 0.004 0.000 2.737 59 L HA 0.421 4.761 4.340 -0.000 0.000 0.236 59 L C 1.345 178.216 176.870 0.002 0.000 1.219 59 L CA 0.000 54.839 54.840 -0.002 0.000 1.021 59 L CB -0.398 41.658 42.059 -0.005 0.000 1.291 59 L HN 0.311 nan 8.230 nan 0.000 0.470 60 M N -0.766 118.836 119.600 0.004 0.000 2.453 60 M HA 0.261 4.741 4.480 -0.000 0.000 0.239 60 M C -0.211 176.090 176.300 0.002 0.000 1.151 60 M CA -0.162 55.141 55.300 0.004 0.000 0.989 60 M CB -0.391 32.213 32.600 0.006 0.000 1.548 60 M HN 0.199 nan 8.290 nan 0.000 0.479 61 R N 2.944 123.444 120.500 -0.000 0.000 2.196 61 R HA 0.504 4.844 4.340 -0.000 0.000 0.340 61 R C 0.059 176.358 176.300 -0.003 0.000 1.043 61 R CA -0.468 55.631 56.100 -0.002 0.000 0.883 61 R CB -0.321 29.977 30.300 -0.003 0.000 1.078 61 R HN 0.435 nan 8.270 nan 0.000 0.462 62 L N 1.292 122.514 121.223 -0.002 0.000 2.525 62 L HA 0.310 4.650 4.340 -0.000 0.000 0.278 62 L C -1.726 175.142 176.870 -0.003 0.000 1.218 62 L CA -1.352 53.487 54.840 -0.002 0.000 0.878 62 L CB -0.100 41.958 42.059 -0.001 0.000 1.127 62 L HN 0.534 nan 8.230 nan 0.000 0.492 63 P HA 0.158 nan 4.420 nan 0.000 0.280 63 P C -0.370 176.928 177.300 -0.003 0.000 1.386 63 P CA -0.445 62.653 63.100 -0.005 0.000 0.899 63 P CB 1.382 33.078 31.700 -0.006 0.000 1.098 64 K N 3.645 124.043 120.400 -0.003 0.000 2.404 64 K HA 0.041 4.360 4.320 -0.000 0.000 0.194 64 K C 0.744 177.342 176.600 -0.002 0.000 1.023 64 K CA -0.100 56.186 56.287 -0.002 0.000 1.094 64 K CB 0.214 32.713 32.500 -0.001 0.000 0.841 64 K HN 0.288 nan 8.250 nan 0.000 0.523 65 R N 1.331 121.829 120.500 -0.003 0.000 4.779 65 R HA 0.084 4.424 4.340 -0.000 0.000 0.217 65 R C -0.024 176.274 176.300 -0.004 0.000 1.934 65 R CA -0.108 55.990 56.100 -0.004 0.000 1.623 65 R CB -0.494 29.803 30.300 -0.005 0.000 1.364 65 R HN 0.156 nan 8.270 nan 0.000 0.799 66 G N 0.915 109.713 108.800 -0.003 0.000 2.491 66 G HA2 0.159 4.119 3.960 -0.000 0.000 0.238 66 G HA3 0.159 4.119 3.960 -0.000 0.000 0.238 66 G C -0.019 174.879 174.900 -0.003 0.000 1.277 66 G CA -0.220 44.878 45.100 -0.003 0.000 0.851 66 G HN 0.661 nan 8.290 nan 0.000 0.573 67 M N 0.344 119.942 119.600 -0.004 0.000 3.991 67 M HA -0.150 4.330 4.480 -0.000 0.000 0.158 67 M C -0.297 175.999 176.300 -0.006 0.000 1.521 67 M CA 0.360 55.657 55.300 -0.005 0.000 1.079 67 M CB -0.805 31.793 32.600 -0.004 0.000 1.342 67 M HN 0.680 nan 8.290 nan 0.000 0.258 68 Q N 2.841 122.637 119.800 -0.007 0.000 2.366 68 Q HA 0.541 4.880 4.340 -0.000 0.000 0.356 68 Q C 0.288 176.282 176.000 -0.010 0.000 0.866 68 Q CA -0.036 55.761 55.803 -0.009 0.000 1.109 68 Q CB 1.644 30.377 28.738 -0.009 0.000 1.361 68 Q HN 1.112 nan 8.270 nan 0.000 0.404 69 G N 1.025 109.819 108.800 -0.011 0.000 2.850 69 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.686 69 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.686 69 G C -0.479 174.414 174.900 -0.011 0.000 1.164 69 G CA -0.657 44.436 45.100 -0.012 0.000 0.826 69 G HN 0.202 nan 8.290 nan 0.000 0.586 70 Q N -0.454 119.339 119.800 -0.011 0.000 2.442 70 Q HA 0.672 5.011 4.340 -0.000 0.000 0.175 70 Q C 1.850 177.843 176.000 -0.011 0.000 1.096 70 Q CA 0.503 56.300 55.803 -0.010 0.000 1.009 70 Q CB 0.605 29.337 28.738 -0.010 0.000 2.678 70 Q HN 1.261 nan 8.270 nan 0.000 0.509 71 V N -0.424 119.484 119.914 -0.011 0.000 3.523 71 V HA 0.127 4.246 4.120 -0.000 0.000 0.255 71 V C -1.405 174.682 176.094 -0.013 0.000 1.226 71 V CA 0.050 62.343 62.300 -0.011 0.000 1.092 71 V CB -0.645 31.173 31.823 -0.009 0.000 0.817 71 V HN 0.656 nan 8.190 nan 0.000 0.458 72 P HA 0.228 nan 4.420 nan 0.000 0.219 72 P C 0.702 177.991 177.300 -0.018 0.000 1.146 72 P CA 1.592 64.683 63.100 -0.015 0.000 0.808 72 P CB -0.142 31.548 31.700 -0.016 0.000 0.779 73 G N -0.995 107.794 108.800 -0.019 0.000 2.250 73 G HA2 -0.089 3.870 3.960 -0.000 0.000 0.252 73 G HA3 -0.089 3.870 3.960 -0.000 0.000 0.252 73 G C -1.526 173.359 174.900 -0.024 0.000 1.325 73 G CA -0.730 44.357 45.100 -0.021 0.000 1.091 73 G HN 0.216 nan 8.290 nan 0.000 0.476 74 E N -0.318 119.865 120.200 -0.028 0.000 2.313 74 E HA 0.472 4.821 4.350 -0.000 0.000 0.276 74 E C -0.239 176.338 176.600 -0.038 0.000 1.031 74 E CA -0.690 55.691 56.400 -0.032 0.000 0.857 74 E CB 0.555 30.233 29.700 -0.036 0.000 1.040 74 E HN 0.326 nan 8.360 nan 0.000 0.408 75 I N 4.085 124.633 120.570 -0.037 0.000 2.496 75 I HA 0.073 4.242 4.170 -0.000 0.000 0.285 75 I C 0.246 176.329 176.117 -0.056 0.000 1.080 75 I CA -0.019 61.257 61.300 -0.040 0.000 1.404 75 I CB 0.798 38.779 38.000 -0.032 0.000 1.403 75 I HN 0.361 nan 8.210 nan 0.000 0.539 76 K N 7.331 127.693 120.400 -0.064 0.000 2.349 76 K HA 0.451 4.770 4.320 -0.000 0.000 0.288 76 K C -0.191 176.352 176.600 -0.095 0.000 1.058 76 K CA -0.135 56.097 56.287 -0.092 0.000 0.953 76 K CB 0.338 32.782 32.500 -0.094 0.000 0.997 76 K HN 0.731 nan 8.250 nan 0.000 0.477 77 R N 2.924 123.350 120.500 -0.122 0.000 2.870 77 R HA 0.603 4.943 4.340 -0.000 0.000 0.262 77 R C -2.547 173.661 176.300 -0.153 0.000 1.112 77 R CA -1.596 54.441 56.100 -0.107 0.000 0.976 77 R CB 0.351 30.606 30.300 -0.074 0.000 1.261 77 R HN 0.339 nan 8.270 nan 0.000 0.453 78 P HA 0.219 nan 4.420 nan 0.000 0.286 78 P C -1.108 176.014 177.300 -0.295 0.000 1.321 78 P CA -0.457 62.566 63.100 -0.130 0.000 0.790 78 P CB 0.883 32.491 31.700 -0.153 0.000 0.897 79 R N 2.403 122.780 120.500 -0.205 0.000 2.546 79 R HA 0.576 4.916 4.340 -0.000 0.000 0.266 79 R C -0.456 175.655 176.300 -0.316 0.000 1.086 79 R CA -0.526 55.459 56.100 -0.192 0.000 1.160 79 R CB 0.348 30.602 30.300 -0.076 0.000 1.138 79 R HN 0.230 nan 8.270 nan 0.000 0.567 80 Y N -1.440 118.893 120.300 0.054 0.000 2.914 80 Y HA 0.394 4.944 4.550 -0.000 0.000 0.315 80 Y C -0.699 175.228 175.900 0.044 0.000 1.345 80 Y CA -0.984 57.140 58.100 0.040 0.000 1.121 80 Y CB 1.715 40.185 38.460 0.016 0.000 1.363 80 Y HN 0.612 nan 8.280 nan 0.000 0.566 81 Q N -0.013 119.962 119.800 0.291 0.000 2.686 81 Q HA 0.431 4.771 4.340 -0.000 0.000 0.222 81 Q C -0.831 175.234 176.000 0.109 0.000 0.777 81 Q CA -0.040 55.858 55.803 0.158 0.000 1.018 81 Q CB 0.802 29.625 28.738 0.142 0.000 1.563 81 Q HN 0.880 nan 8.270 nan 0.000 0.479 82 G N 0.722 109.562 108.800 0.067 0.000 2.634 82 G HA2 0.518 4.478 3.960 -0.000 0.000 0.255 82 G HA3 0.518 4.478 3.960 -0.000 0.000 0.255 82 G C -0.971 173.960 174.900 0.052 0.000 1.205 82 G CA 0.116 45.237 45.100 0.035 0.000 0.884 82 G HN 0.969 nan 8.290 nan 0.000 0.549 83 V N 1.145 121.089 119.914 0.050 0.000 2.766 83 V HA 0.230 4.350 4.120 -0.000 0.000 0.286 83 V C -0.560 175.571 176.094 0.062 0.000 1.237 83 V CA -1.027 61.312 62.300 0.065 0.000 0.934 83 V CB 0.788 32.662 31.823 0.085 0.000 1.068 83 V HN 0.888 nan 8.190 nan 0.000 0.451 84 N N 5.481 124.211 118.700 0.050 0.000 2.492 84 N HA 0.219 4.958 4.740 -0.000 0.000 0.262 84 N C 1.407 176.939 175.510 0.036 0.000 1.202 84 N CA 0.206 53.279 53.050 0.039 0.000 0.926 84 N CB 1.384 39.888 38.487 0.029 0.000 1.078 84 N HN 0.833 nan 8.380 nan 0.000 0.454 85 L N 1.118 122.353 121.223 0.021 0.000 2.642 85 L HA -0.091 4.249 4.340 -0.000 0.000 0.236 85 L C 2.116 178.977 176.870 -0.016 0.000 1.169 85 L CA 1.003 55.837 54.840 -0.009 0.000 0.851 85 L CB -0.410 41.631 42.059 -0.030 0.000 0.968 85 L HN 0.573 nan 8.230 nan 0.000 0.453 86 K N 1.106 121.508 120.400 0.003 0.000 1.965 86 K HA -0.195 4.124 4.320 -0.000 0.000 0.214 86 K C 1.546 178.155 176.600 0.015 0.000 1.046 86 K CA 2.066 58.356 56.287 0.005 0.000 0.944 86 K CB -0.142 32.366 32.500 0.014 0.000 0.726 86 K HN 0.276 nan 8.250 nan 0.000 0.441 87 D N 0.742 121.165 120.400 0.037 0.000 2.264 87 D HA -0.110 4.529 4.640 -0.000 0.000 0.208 87 D C 1.881 178.238 176.300 0.095 0.000 0.966 87 D CA 0.485 54.524 54.000 0.065 0.000 0.864 87 D CB -0.010 40.838 40.800 0.079 0.000 0.933 87 D HN 0.165 nan 8.370 nan 0.000 0.499 88 L N 1.104 122.358 121.223 0.053 0.000 2.141 88 L HA -0.005 4.334 4.340 -0.000 0.000 0.209 88 L C 1.730 178.468 176.870 -0.219 0.000 1.094 88 L CA 0.943 55.772 54.840 -0.018 0.000 0.763 88 L CB -0.584 41.447 42.059 -0.047 0.000 0.908 88 L HN -0.109 nan 8.230 nan 0.000 0.437 89 A N -0.630 122.120 122.820 -0.117 0.000 2.176 89 A HA -0.047 4.273 4.320 -0.000 0.000 0.214 89 A C 2.107 179.636 177.584 -0.092 0.000 1.327 89 A CA 0.450 52.408 52.037 -0.132 0.000 1.015 89 A CB -0.817 18.139 19.000 -0.073 0.000 0.818 89 A HN 0.479 nan 8.150 nan 0.000 0.500 90 R N -0.252 120.208 120.500 -0.067 0.000 1.906 90 R HA 0.200 4.540 4.340 -0.000 0.000 0.186 90 R C 0.387 176.730 176.300 0.072 0.000 1.615 90 R CA 0.354 56.502 56.100 0.080 0.000 1.265 90 R CB -0.334 30.120 30.300 0.256 0.000 0.976 90 R HN 0.474 nan 8.270 nan 0.000 0.487 91 F N 1.699 121.651 119.950 0.004 0.000 2.545 91 F HA 0.337 4.863 4.527 -0.000 0.000 0.348 91 F C -0.063 175.738 175.800 0.002 0.000 1.163 91 F CA -0.726 57.276 58.000 0.004 0.000 1.331 91 F CB 0.137 39.140 39.000 0.005 0.000 1.138 91 F HN 0.208 nan 8.300 nan 0.000 0.602 92 E N -0.000 120.228 120.200 0.047 0.000 2.339 92 E HA 0.626 4.976 4.350 -0.000 0.000 0.262 92 E C 0.346 176.949 176.600 0.005 0.000 0.934 92 E CA -0.287 56.088 56.400 -0.043 0.000 0.802 92 E CB 1.888 31.572 29.700 -0.027 0.000 1.275 92 E HN 1.001 nan 8.360 nan 0.000 0.427 93 G N 1.727 110.514 108.800 -0.022 0.000 2.938 93 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.234 93 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.234 93 G C -0.597 174.300 174.900 -0.005 0.000 1.707 93 G CA 0.101 45.203 45.100 0.003 0.000 1.299 93 G HN 0.603 nan 8.290 nan 0.000 0.515 94 E N 0.167 120.383 120.200 0.028 0.000 2.263 94 E HA 0.527 4.877 4.350 -0.000 0.000 0.268 94 E C -0.250 176.392 176.600 0.071 0.000 0.884 94 E CA -0.587 55.828 56.400 0.025 0.000 0.766 94 E CB 2.082 31.798 29.700 0.026 0.000 1.196 94 E HN 1.055 nan 8.360 nan 0.000 0.416 95 V N 1.562 121.508 119.914 0.054 0.000 2.539 95 V HA 0.837 4.956 4.120 -0.000 0.000 0.292 95 V C -0.170 175.992 176.094 0.114 0.000 1.045 95 V CA -0.078 62.306 62.300 0.140 0.000 0.945 95 V CB 1.018 32.885 31.823 0.074 0.000 0.993 95 V HN 0.787 nan 8.190 nan 0.000 0.464 96 T N 1.711 116.341 114.554 0.128 0.000 2.957 96 T HA 0.571 4.921 4.350 -0.000 0.000 0.336 96 T C -3.279 171.451 174.700 0.049 0.000 1.462 96 T CA -1.549 60.587 62.100 0.059 0.000 1.073 96 T CB 1.744 70.633 68.868 0.035 0.000 1.319 96 T HN 0.545 nan 8.240 nan 0.000 0.485 97 P HA 0.256 nan 4.420 nan 0.000 0.267 97 P C 0.685 177.991 177.300 0.009 0.000 1.195 97 P CA 0.886 63.989 63.100 0.005 0.000 0.773 97 P CB 0.350 32.029 31.700 -0.034 0.000 0.837 98 E N 0.669 120.877 120.200 0.013 0.000 4.113 98 E HA -0.221 4.129 4.350 -0.000 0.000 0.149 98 E C 0.886 177.483 176.600 -0.004 0.000 0.938 98 E CA 1.521 57.925 56.400 0.006 0.000 2.745 98 E CB -2.051 27.652 29.700 0.005 0.000 1.513 98 E HN 0.259 nan 8.360 nan 0.000 0.633 99 L N 1.065 122.290 121.223 0.004 0.000 2.056 99 L HA 0.082 4.422 4.340 -0.000 0.000 0.207 99 L C 2.067 178.890 176.870 -0.078 0.000 1.078 99 L CA 2.177 57.004 54.840 -0.022 0.000 0.749 99 L CB -0.602 41.484 42.059 0.045 0.000 0.901 99 L HN 0.440 nan 8.230 nan 0.000 0.433 100 L N -0.388 120.825 121.223 -0.017 0.000 2.131 100 L HA -0.037 4.303 4.340 -0.000 0.000 0.206 100 L C 2.810 179.667 176.870 -0.023 0.000 1.087 100 L CA 1.638 56.465 54.840 -0.021 0.000 0.767 100 L CB -1.555 40.546 42.059 0.071 0.000 0.917 100 L HN 0.436 nan 8.230 nan 0.000 0.441 101 V N -1.346 118.567 119.914 -0.003 0.000 2.490 101 V HA -0.184 3.935 4.120 -0.000 0.000 0.250 101 V C 2.364 178.449 176.094 -0.015 0.000 1.061 101 V CA 1.626 63.930 62.300 0.005 0.000 1.064 101 V CB -0.794 31.041 31.823 0.019 0.000 0.670 101 V HN 0.425 nan 8.190 nan 0.000 0.461 102 R N -0.183 120.296 120.500 -0.036 0.000 2.317 102 R HA 0.417 4.757 4.340 -0.000 0.000 0.208 102 R C 1.478 177.731 176.300 -0.079 0.000 0.914 102 R CA 0.751 56.823 56.100 -0.046 0.000 1.060 102 R CB 0.233 30.508 30.300 -0.043 0.000 1.015 102 R HN 0.645 nan 8.270 nan 0.000 0.498 103 A N -0.733 122.024 122.820 -0.106 0.000 2.213 103 A HA 0.427 4.746 4.320 -0.000 0.000 0.220 103 A C 1.469 178.989 177.584 -0.107 0.000 2.232 103 A CA 0.457 52.395 52.037 -0.165 0.000 1.017 103 A CB -0.661 18.140 19.000 -0.330 0.000 1.372 103 A HN 0.335 nan 8.150 nan 0.000 0.614 104 G N -0.517 108.232 108.800 -0.084 0.000 2.571 104 G HA2 0.437 4.397 3.960 -0.000 0.000 0.225 104 G HA3 0.437 4.397 3.960 -0.000 0.000 0.225 104 G C 0.574 175.482 174.900 0.014 0.000 1.731 104 G CA 0.349 45.440 45.100 -0.014 0.000 0.858 104 G HN 0.289 nan 8.290 nan 0.000 0.611 105 L N -0.807 120.440 121.223 0.040 0.000 2.994 105 L HA 0.643 4.983 4.340 -0.000 0.000 0.198 105 L C 1.333 178.231 176.870 0.046 0.000 1.530 105 L CA -0.393 54.475 54.840 0.047 0.000 1.565 105 L CB -0.410 41.689 42.059 0.066 0.000 2.470 105 L HN 0.276 nan 8.230 nan 0.000 0.564 106 L N -1.672 119.587 121.223 0.061 0.000 4.244 106 L HA -0.369 3.971 4.340 -0.000 0.000 0.053 106 L C 0.333 177.237 176.870 0.056 0.000 3.875 106 L CA 2.171 57.052 54.840 0.068 0.000 1.095 106 L CB -1.832 40.269 42.059 0.069 0.000 3.276 106 L HN 0.893 nan 8.230 nan 0.000 0.889 107 K N 0.141 120.567 120.400 0.044 0.000 5.617 107 K HA -0.282 4.038 4.320 -0.000 0.000 0.401 107 K C 0.241 176.871 176.600 0.049 0.000 0.978 107 K CA 1.016 57.324 56.287 0.036 0.000 1.200 107 K CB -1.314 31.201 32.500 0.024 0.000 1.863 107 K HN 0.605 nan 8.250 nan 0.000 0.382 108 K N -0.397 120.039 120.400 0.061 0.000 3.185 108 K HA -0.222 4.098 4.320 -0.000 0.000 0.298 108 K C 1.217 177.883 176.600 0.110 0.000 1.178 108 K CA 1.691 58.028 56.287 0.083 0.000 0.882 108 K CB -1.767 30.765 32.500 0.053 0.000 1.218 108 K HN 0.883 nan 8.250 nan 0.000 0.454 109 G N -0.735 108.126 108.800 0.102 0.000 3.094 109 G HA2 0.039 3.998 3.960 -0.000 0.000 0.208 109 G HA3 0.039 3.998 3.960 -0.000 0.000 0.208 109 G C 0.415 175.426 174.900 0.185 0.000 1.189 109 G CA 0.459 45.626 45.100 0.112 0.000 0.856 109 G HN 0.369 nan 8.290 nan 0.000 0.510 110 Y N -0.723 119.578 120.300 0.001 0.000 2.887 110 Y HA -0.355 4.194 4.550 -0.000 0.000 0.467 110 Y C 1.207 177.104 175.900 -0.005 0.000 1.191 110 Y CA 1.088 59.173 58.100 -0.025 0.000 2.539 110 Y CB -0.863 37.545 38.460 -0.088 0.000 1.225 110 Y HN 0.357 nan 8.280 nan 0.000 0.630 111 R N 1.016 121.351 120.500 -0.274 0.000 2.655 111 R HA 0.292 4.632 4.340 -0.000 0.000 0.266 111 R C -0.627 175.763 176.300 0.150 0.000 0.981 111 R CA 1.129 57.032 56.100 -0.328 0.000 1.098 111 R CB -0.221 29.812 30.300 -0.445 0.000 0.928 111 R HN 0.509 nan 8.270 nan 0.000 0.425 112 L N 2.818 124.287 121.223 0.411 0.000 2.482 112 L HA 0.399 4.738 4.340 -0.000 0.000 0.269 112 L C -1.491 175.481 176.870 0.169 0.000 0.967 112 L CA -0.510 54.508 54.840 0.297 0.000 0.851 112 L CB 1.542 43.724 42.059 0.206 0.000 1.242 112 L HN 0.702 nan 8.230 nan 0.000 0.404 113 K N 5.775 126.207 120.400 0.054 0.000 2.463 113 K HA 0.473 4.793 4.320 -0.000 0.000 0.255 113 K C -1.006 175.570 176.600 -0.040 0.000 0.942 113 K CA -0.706 55.517 56.287 -0.106 0.000 0.814 113 K CB 1.978 34.315 32.500 -0.272 0.000 1.122 113 K HN 0.631 nan 8.250 nan 0.000 0.425 114 I N 5.711 126.282 120.570 0.001 0.000 2.365 114 I HA 0.416 4.586 4.170 -0.000 0.000 0.291 114 I C -1.096 175.130 176.117 0.181 0.000 1.004 114 I CA -0.107 61.285 61.300 0.153 0.000 1.311 114 I CB 0.708 38.888 38.000 0.301 0.000 1.401 114 I HN 0.724 nan 8.210 nan 0.000 0.491 115 L N 4.684 125.968 121.223 0.101 0.000 2.485 115 L HA 1.170 5.510 4.340 -0.000 0.000 0.245 115 L C 0.018 176.917 176.870 0.047 0.000 1.137 115 L CA -0.638 54.246 54.840 0.073 0.000 0.954 115 L CB 1.164 43.241 42.059 0.031 0.000 1.560 115 L HN 1.062 nan 8.230 nan 0.000 0.403 116 G N -0.578 108.239 108.800 0.028 0.000 2.353 116 G HA2 0.158 4.117 3.960 -0.000 0.000 0.424 116 G HA3 0.158 4.117 3.960 -0.000 0.000 0.424 116 G C -1.697 173.207 174.900 0.007 0.000 1.320 116 G CA -0.533 44.577 45.100 0.018 0.000 0.995 116 G HN 0.848 nan 8.290 nan 0.000 0.580 117 E N -0.851 119.352 120.200 0.005 0.000 2.285 117 E HA 0.653 5.003 4.350 -0.000 0.000 0.254 117 E C 0.381 176.979 176.600 -0.003 0.000 1.011 117 E CA -0.274 56.126 56.400 0.000 0.000 0.873 117 E CB 1.607 31.308 29.700 0.002 0.000 1.229 117 E HN 2.248 nan 8.360 nan 0.000 0.422 118 G N 1.575 110.372 108.800 -0.006 0.000 3.153 118 G HA2 -0.167 3.792 3.960 -0.000 0.000 0.686 118 G HA3 -0.167 3.792 3.960 -0.000 0.000 0.686 118 G C -0.555 174.334 174.900 -0.018 0.000 0.995 118 G CA -0.735 44.359 45.100 -0.009 0.000 0.783 118 G HN 0.334 nan 8.290 nan 0.000 0.551 119 E N 0.364 120.552 120.200 -0.021 0.000 2.481 119 E HA 0.376 4.726 4.350 -0.000 0.000 0.263 119 E C 1.019 177.596 176.600 -0.040 0.000 0.992 119 E CA 0.890 57.273 56.400 -0.029 0.000 0.938 119 E CB 0.728 30.412 29.700 -0.026 0.000 0.933 119 E HN 1.303 nan 8.360 nan 0.000 0.453 120 A N 3.365 126.156 122.820 -0.049 0.000 2.279 120 A HA 0.394 4.714 4.320 -0.000 0.000 0.303 120 A C -0.080 177.463 177.584 -0.068 0.000 1.108 120 A CA -0.559 51.438 52.037 -0.066 0.000 0.830 120 A CB 0.604 19.558 19.000 -0.077 0.000 1.106 120 A HN 0.461 nan 8.150 nan 0.000 0.493 121 K N 1.543 121.892 120.400 -0.085 0.000 2.206 121 K HA 0.464 4.783 4.320 -0.000 0.000 0.264 121 K C -2.828 173.720 176.600 -0.087 0.000 0.967 121 K CA -1.691 54.547 56.287 -0.083 0.000 0.844 121 K CB 1.264 33.706 32.500 -0.098 0.000 1.099 121 K HN 0.359 nan 8.250 nan 0.000 0.441 122 P HA 0.033 nan 4.420 nan 0.000 0.264 122 P C -1.151 176.106 177.300 -0.072 0.000 1.193 122 P CA 0.086 63.146 63.100 -0.068 0.000 0.763 122 P CB 0.263 31.931 31.700 -0.052 0.000 0.810 123 L N -0.904 120.273 121.223 -0.076 0.000 3.580 123 L HA 0.373 4.713 4.340 -0.000 0.000 0.225 123 L C -1.450 175.377 176.870 -0.072 0.000 1.011 123 L CA -1.302 53.497 54.840 -0.070 0.000 1.046 123 L CB 0.567 42.579 42.059 -0.079 0.000 1.522 123 L HN -0.085 nan 8.230 nan 0.000 0.413 124 K N 1.566 121.936 120.400 -0.050 0.000 2.298 124 K HA 0.619 4.939 4.320 -0.000 0.000 0.280 124 K C -0.606 175.979 176.600 -0.026 0.000 1.032 124 K CA -0.423 55.840 56.287 -0.041 0.000 0.958 124 K CB 2.183 34.671 32.500 -0.021 0.000 0.978 124 K HN 0.624 nan 8.250 nan 0.000 0.472 125 V N 3.866 123.770 119.914 -0.017 0.000 2.380 125 V HA 0.203 4.323 4.120 -0.000 0.000 0.286 125 V C -0.861 175.316 176.094 0.137 0.000 1.015 125 V CA -0.812 61.510 62.300 0.038 0.000 0.834 125 V CB 1.541 33.366 31.823 0.003 0.000 1.009 125 V HN 0.408 nan 8.190 nan 0.000 0.428 126 V N 7.574 127.547 119.914 0.099 0.000 2.372 126 V HA 0.795 4.915 4.120 -0.000 0.000 0.261 126 V C 0.706 176.814 176.094 0.023 0.000 1.055 126 V CA 0.712 63.056 62.300 0.073 0.000 0.930 126 V CB 0.263 32.092 31.823 0.010 0.000 1.031 126 V HN 1.134 nan 8.190 nan 0.000 0.479 127 A N 3.410 126.230 122.820 -0.000 0.000 2.564 127 A HA 0.676 4.996 4.320 -0.000 0.000 0.288 127 A C 0.505 177.810 177.584 -0.464 0.000 1.164 127 A CA -0.513 51.366 52.037 -0.264 0.000 0.712 127 A CB 1.053 19.944 19.000 -0.181 0.000 1.303 127 A HN 0.692 nan 8.150 nan 0.000 0.418 128 H N -0.269 118.630 119.070 -0.286 0.000 2.403 128 H HA 0.402 4.958 4.556 -0.000 0.000 0.298 128 H C 0.803 175.912 175.328 -0.365 0.000 1.059 128 H CA 1.708 57.616 56.048 -0.234 0.000 1.363 128 H CB 0.397 30.103 29.762 -0.094 0.000 1.410 128 H HN 0.922 nan 8.280 nan 0.000 0.528 129 A N 0.085 122.603 122.820 -0.503 0.000 2.599 129 A HA 0.499 4.819 4.320 -0.000 0.000 0.294 129 A C -1.821 175.314 177.584 -0.748 0.000 1.055 129 A CA -0.650 51.044 52.037 -0.573 0.000 0.683 129 A CB 0.758 19.617 19.000 -0.234 0.000 1.278 129 A HN 0.014 nan 8.150 nan 0.000 0.412 130 F N 1.101 121.039 119.950 -0.019 0.000 2.532 130 F HA 0.608 5.135 4.527 -0.000 0.000 0.321 130 F C 1.114 176.891 175.800 -0.039 0.000 1.089 130 F CA -0.324 57.660 58.000 -0.028 0.000 0.926 130 F CB 2.151 41.139 39.000 -0.020 0.000 1.168 130 F HN 0.665 nan 8.300 nan 0.000 0.459 131 S N 1.330 117.102 115.700 0.121 0.000 2.580 131 S HA 0.141 4.611 4.470 -0.000 0.000 0.266 131 S C 1.036 175.676 174.600 0.067 0.000 1.354 131 S CA -0.616 57.616 58.200 0.054 0.000 1.008 131 S CB 0.794 64.011 63.200 0.029 0.000 0.898 131 S HN 0.732 nan 8.310 nan 0.000 0.555 132 K N 1.098 121.519 120.400 0.034 0.000 1.991 132 K HA -0.136 4.183 4.320 -0.000 0.000 0.212 132 K C 2.601 179.214 176.600 0.022 0.000 1.049 132 K CA 1.570 57.874 56.287 0.028 0.000 0.932 132 K CB -0.783 31.726 32.500 0.015 0.000 0.717 132 K HN 0.584 nan 8.250 nan 0.000 0.441 133 S N 0.876 116.585 115.700 0.014 0.000 2.377 133 S HA -0.195 4.275 4.470 -0.000 0.000 0.224 133 S C 0.967 175.567 174.600 0.001 0.000 1.042 133 S CA 1.408 59.611 58.200 0.005 0.000 1.086 133 S CB -0.388 62.814 63.200 0.004 0.000 0.995 133 S HN 0.390 nan 8.310 nan 0.000 0.428 134 A N 1.881 124.709 122.820 0.015 0.000 2.797 134 A HA 0.558 4.877 4.320 -0.000 0.000 0.296 134 A C 0.526 178.109 177.584 -0.002 0.000 1.580 134 A CA 0.026 52.067 52.037 0.008 0.000 1.277 134 A CB -0.326 18.695 19.000 0.036 0.000 1.101 134 A HN 0.765 nan 8.150 nan 0.000 0.562 135 L N 0.637 121.823 121.223 -0.060 0.000 3.488 135 L HA 0.002 4.342 4.340 -0.000 0.000 0.396 135 L C 0.923 177.734 176.870 -0.098 0.000 1.003 135 L CA 0.858 55.622 54.840 -0.127 0.000 1.799 135 L CB -0.821 41.208 42.059 -0.051 0.000 2.581 135 L HN 0.555 nan 8.230 nan 0.000 0.537 136 E N 0.968 121.134 120.200 -0.056 0.000 2.122 136 E HA -0.037 4.313 4.350 -0.000 0.000 0.190 136 E C 1.200 177.769 176.600 -0.053 0.000 0.977 136 E CA 0.575 56.948 56.400 -0.046 0.000 0.820 136 E CB 0.079 29.762 29.700 -0.027 0.000 0.770 136 E HN 0.422 nan 8.360 nan 0.000 0.462 137 K N 0.555 120.924 120.400 -0.052 0.000 2.555 137 K HA 0.001 4.321 4.320 -0.000 0.000 0.193 137 K C 1.120 177.675 176.600 -0.076 0.000 1.032 137 K CA 0.155 56.410 56.287 -0.052 0.000 1.004 137 K CB 0.119 32.596 32.500 -0.040 0.000 0.804 137 K HN -0.036 nan 8.250 nan 0.000 0.496 138 L N -0.269 120.892 121.223 -0.102 0.000 3.069 138 L HA 0.121 4.461 4.340 -0.000 0.000 0.271 138 L C 1.509 178.311 176.870 -0.113 0.000 1.201 138 L CA 0.215 54.977 54.840 -0.130 0.000 1.015 138 L CB 0.266 42.201 42.059 -0.206 0.000 1.371 138 L HN -0.155 nan 8.230 nan 0.000 0.574 139 K N 0.623 120.971 120.400 -0.087 0.000 2.097 139 K HA 0.047 4.367 4.320 -0.000 0.000 0.205 139 K C 1.037 177.602 176.600 -0.059 0.000 1.050 139 K CA 1.056 57.302 56.287 -0.068 0.000 0.938 139 K CB 0.018 32.488 32.500 -0.051 0.000 0.718 139 K HN 0.343 nan 8.250 nan 0.000 0.442 140 A N 1.117 123.903 122.820 -0.056 0.000 3.037 140 A HA 0.481 4.801 4.320 -0.000 0.000 0.272 140 A C -0.487 177.063 177.584 -0.055 0.000 1.723 140 A CA 0.360 52.368 52.037 -0.049 0.000 1.413 140 A CB -1.112 17.862 19.000 -0.042 0.000 1.112 140 A HN 0.495 nan 8.150 nan 0.000 0.606 141 A N -0.209 122.577 122.820 -0.058 0.000 2.365 141 A HA 0.453 4.773 4.320 -0.000 0.000 0.656 141 A C 0.668 178.206 177.584 -0.078 0.000 0.250 141 A CA 0.632 52.632 52.037 -0.061 0.000 0.179 141 A CB -1.323 17.646 19.000 -0.051 0.000 3.798 141 A HN 2.869 nan 8.150 nan 0.000 0.525 142 G N 0.247 108.997 108.800 -0.083 0.000 2.320 142 G HA2 0.853 4.812 3.960 -0.000 0.000 0.296 142 G HA3 0.853 4.812 3.960 -0.000 0.000 0.296 142 G C 0.039 174.877 174.900 -0.104 0.000 1.306 142 G CA 0.551 45.588 45.100 -0.105 0.000 0.836 142 G HN 2.314 nan 8.290 nan 0.000 0.517 143 G N -1.452 107.274 108.800 -0.122 0.000 2.509 143 G HA2 0.598 4.557 3.960 -0.000 0.000 0.328 143 G HA3 0.598 4.557 3.960 -0.000 0.000 0.328 143 G C -0.485 174.325 174.900 -0.151 0.000 1.194 143 G CA -0.137 44.904 45.100 -0.098 0.000 0.967 143 G HN 0.630 nan 8.290 nan 0.000 0.488 144 E N 0.463 120.621 120.200 -0.069 0.000 4.044 144 E HA 0.267 4.617 4.350 -0.000 0.000 0.216 144 E C -2.242 174.439 176.600 0.137 0.000 1.104 144 E CA -1.286 55.096 56.400 -0.031 0.000 1.383 144 E CB 0.729 30.413 29.700 -0.027 0.000 1.195 144 E HN 0.223 nan 8.360 nan 0.000 0.442 145 P HA 0.008 nan 4.420 nan 0.000 0.270 145 P C -0.542 176.890 177.300 0.219 0.000 1.227 145 P CA -0.168 63.031 63.100 0.166 0.000 0.788 145 P CB 1.139 32.917 31.700 0.130 0.000 0.926 146 V N 1.483 121.445 119.914 0.081 0.000 3.870 146 V HA 0.147 4.267 4.120 -0.000 0.000 0.310 146 V C 1.211 177.298 176.094 -0.012 0.000 1.501 146 V CA -0.435 61.882 62.300 0.029 0.000 0.934 146 V CB 0.288 32.149 31.823 0.062 0.000 1.140 146 V HN 0.470 nan 8.190 nan 0.000 0.476 147 L N 0.931 122.167 121.223 0.021 0.000 2.425 147 L HA -0.270 4.070 4.340 -0.000 0.000 0.231 147 L C 0.425 177.323 176.870 0.046 0.000 1.140 147 L CA 3.068 57.938 54.840 0.050 0.000 0.856 147 L CB -0.768 41.313 42.059 0.037 0.000 0.960 147 L HN 0.780 nan 8.230 nan 0.000 0.446 148 L N -3.098 118.120 121.223 -0.008 0.000 0.584 148 L HA -0.201 4.139 4.340 -0.000 0.000 0.356 148 L C 0.904 177.775 176.870 0.002 0.000 0.953 148 L CA 1.045 55.864 54.840 -0.036 0.000 1.223 148 L CB -1.024 40.952 42.059 -0.139 0.000 0.011 148 L HN 0.506 nan 8.230 nan 0.000 0.091 149 E N -0.692 119.503 120.200 -0.008 0.000 2.365 149 E HA -0.296 4.053 4.350 -0.000 0.000 0.237 149 E C 0.607 177.211 176.600 0.008 0.000 1.238 149 E CA 0.708 57.111 56.400 0.003 0.000 0.718 149 E CB -0.411 29.296 29.700 0.010 0.000 1.218 149 E HN 0.963 nan 8.360 nan 0.000 0.387 150 A N 0.000 122.824 122.820 0.006 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 150 A CA 0.000 52.042 52.037 0.009 0.000 0.836 150 A CB 0.000 19.005 19.000 0.008 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486