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 2v49_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 0.000 176.299 176.300 -0.001 0.000 2.045 5 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 5 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 6 L N -0.569 120.653 121.223 -0.001 0.000 2.643 6 L HA 0.645 4.985 4.340 -0.000 0.000 0.256 6 L C 0.080 176.949 176.870 -0.002 0.000 0.931 6 L CA -0.735 54.104 54.840 -0.001 0.000 0.895 6 L CB 2.206 44.264 42.059 -0.002 0.000 1.430 6 L HN 0.253 nan 8.230 nan 0.000 0.419 7 R N 2.134 122.633 120.500 -0.002 0.000 2.075 7 R HA 0.201 4.541 4.340 -0.000 0.000 0.230 7 R C -1.631 174.668 176.300 -0.002 0.000 1.140 7 R CA 1.474 57.573 56.100 -0.002 0.000 0.928 7 R CB -1.556 28.743 30.300 -0.002 0.000 0.834 7 R HN 0.629 nan 8.270 nan 0.000 0.429 8 P HA -0.086 nan 4.420 nan 0.000 0.266 8 P C -0.757 176.542 177.300 -0.002 0.000 1.180 8 P CA 0.524 63.623 63.100 -0.002 0.000 0.765 8 P CB 0.102 31.801 31.700 -0.002 0.000 0.806 9 N N 2.415 121.114 118.700 -0.002 0.000 2.722 9 N HA -0.175 4.565 4.740 -0.000 0.000 0.274 9 N C -1.247 174.262 175.510 -0.002 0.000 0.987 9 N CA 0.265 53.313 53.050 -0.002 0.000 0.817 9 N CB -0.134 38.352 38.487 -0.002 0.000 0.921 9 N HN 0.333 nan 8.380 nan 0.000 0.565 10 P HA 0.176 nan 4.420 nan 0.000 0.255 10 P C 0.764 178.063 177.300 -0.002 0.000 1.248 10 P CA 0.776 63.875 63.100 -0.002 0.000 0.807 10 P CB 0.557 32.256 31.700 -0.002 0.000 1.150 11 G N -0.850 107.949 108.800 -0.002 0.000 2.441 11 G HA2 0.434 4.394 3.960 -0.000 0.000 0.225 11 G HA3 0.434 4.394 3.960 -0.000 0.000 0.225 11 G C -1.492 173.407 174.900 -0.002 0.000 1.200 11 G CA 0.257 45.356 45.100 -0.002 0.000 0.947 11 G HN 0.161 nan 8.290 nan 0.000 0.484 12 A N -0.606 122.213 122.820 -0.002 0.000 1.822 12 A HA 0.202 4.522 4.320 -0.000 0.000 0.430 12 A C 0.061 177.644 177.584 -0.002 0.000 0.670 12 A CA 1.290 53.325 52.037 -0.002 0.000 0.445 12 A CB -1.817 17.182 19.000 -0.003 0.000 2.517 12 A HN 2.336 nan 8.150 nan 0.000 0.345 13 N N 1.585 120.283 118.700 -0.002 0.000 2.640 13 N HA 0.545 5.285 4.740 -0.000 0.000 0.262 13 N C -0.637 174.871 175.510 -0.002 0.000 1.174 13 N CA -0.566 52.483 53.050 -0.002 0.000 0.791 13 N CB 0.936 39.422 38.487 -0.002 0.000 1.279 13 N HN 0.809 nan 8.380 nan 0.000 0.535 14 K N 2.453 122.852 120.400 -0.002 0.000 6.228 14 K HA -0.218 4.102 4.320 -0.000 0.000 0.581 14 K C -0.938 175.661 176.600 -0.002 0.000 1.437 14 K CA 0.196 56.482 56.287 -0.002 0.000 1.549 14 K CB -0.739 31.759 32.500 -0.002 0.000 1.807 14 K HN 0.872 nan 8.250 nan 0.000 0.358 15 R N -0.579 119.920 120.500 -0.002 0.000 2.806 15 R HA -0.116 4.224 4.340 -0.000 0.000 0.275 15 R C 0.396 176.695 176.300 -0.002 0.000 1.047 15 R CA 0.419 56.518 56.100 -0.002 0.000 0.659 15 R CB -0.873 29.427 30.300 -0.001 0.000 1.421 15 R HN 0.697 nan 8.270 nan 0.000 0.369 16 R N 2.056 122.554 120.500 -0.002 0.000 2.470 16 R HA 0.079 4.419 4.340 -0.000 0.000 0.210 16 R C 0.675 176.973 176.300 -0.003 0.000 0.873 16 R CA 0.814 56.913 56.100 -0.002 0.000 1.015 16 R CB 0.156 30.454 30.300 -0.003 0.000 1.348 16 R HN 0.326 nan 8.270 nan 0.000 0.650 17 K N 2.294 122.692 120.400 -0.003 0.000 3.371 17 K HA -0.188 4.132 4.320 -0.000 0.000 0.263 17 K C 0.279 176.876 176.600 -0.004 0.000 0.829 17 K CA 0.299 56.583 56.287 -0.004 0.000 0.606 17 K CB -0.309 32.188 32.500 -0.004 0.000 1.552 17 K HN 0.078 nan 8.250 nan 0.000 0.465 18 R N 0.378 120.875 120.500 -0.004 0.000 2.447 18 R HA -0.101 4.239 4.340 -0.000 0.000 0.215 18 R C 0.544 176.841 176.300 -0.005 0.000 1.130 18 R CA 1.179 57.276 56.100 -0.004 0.000 1.075 18 R CB -0.651 29.647 30.300 -0.003 0.000 0.824 18 R HN 0.364 nan 8.270 nan 0.000 0.484 19 V N -1.158 118.752 119.914 -0.006 0.000 2.276 19 V HA 0.454 4.574 4.120 -0.000 0.000 0.249 19 V C 0.970 177.059 176.094 -0.008 0.000 1.160 19 V CA -0.729 61.566 62.300 -0.007 0.000 1.042 19 V CB 0.489 32.307 31.823 -0.009 0.000 1.224 19 V HN 0.092 nan 8.190 nan 0.000 0.496 20 G N 4.729 113.524 108.800 -0.008 0.000 2.631 20 G HA2 0.332 4.292 3.960 -0.000 0.000 0.271 20 G HA3 0.332 4.292 3.960 -0.000 0.000 0.271 20 G C 0.213 175.106 174.900 -0.012 0.000 1.302 20 G CA -0.725 44.370 45.100 -0.009 0.000 1.002 20 G HN 1.035 nan 8.290 nan 0.000 0.519 21 R N 0.057 120.547 120.500 -0.017 0.000 2.265 21 R HA 0.441 4.781 4.340 -0.000 0.000 0.328 21 R C -0.142 176.146 176.300 -0.020 0.000 0.969 21 R CA -0.419 55.669 56.100 -0.020 0.000 0.832 21 R CB 0.804 31.087 30.300 -0.028 0.000 1.139 21 R HN 0.538 nan 8.270 nan 0.000 0.457 22 G N 3.774 112.565 108.800 -0.014 0.000 2.333 22 G HA2 0.399 4.359 3.960 -0.000 0.000 0.290 22 G HA3 0.399 4.359 3.960 -0.000 0.000 0.290 22 G C -2.188 172.706 174.900 -0.011 0.000 1.150 22 G CA -1.266 43.827 45.100 -0.011 0.000 0.895 22 G HN 0.507 nan 8.290 nan 0.000 0.444 23 P HA 0.261 nan 4.420 nan 0.000 0.231 23 P C 0.357 177.655 177.300 -0.003 0.000 1.833 23 P CA -0.147 62.945 63.100 -0.013 0.000 1.023 23 P CB 0.988 32.673 31.700 -0.026 0.000 1.643 24 G N -0.032 108.769 108.800 0.001 0.000 4.138 24 G HA2 0.422 4.382 3.960 -0.000 0.000 0.335 24 G HA3 0.422 4.382 3.960 -0.000 0.000 0.335 24 G C 0.107 175.013 174.900 0.010 0.000 1.517 24 G CA -0.151 44.952 45.100 0.005 0.000 0.960 24 G HN 0.256 nan 8.290 nan 0.000 0.493 25 S N 0.373 116.083 115.700 0.017 0.000 4.383 25 S HA 0.838 5.308 4.470 -0.000 0.000 0.216 25 S C 1.044 175.663 174.600 0.031 0.000 1.122 25 S CA 0.409 58.625 58.200 0.027 0.000 1.745 25 S CB 1.352 64.576 63.200 0.040 0.000 1.094 25 S HN 1.033 nan 8.310 nan 0.000 0.754 26 G N -0.638 108.194 108.800 0.053 0.000 2.818 26 G HA2 0.262 4.222 3.960 -0.000 0.000 0.170 26 G HA3 0.262 4.222 3.960 -0.000 0.000 0.170 26 G C -0.439 174.504 174.900 0.071 0.000 1.345 26 G CA -0.107 45.021 45.100 0.047 0.000 0.861 26 G HN 0.879 nan 8.290 nan 0.000 0.936 27 H N -0.703 118.364 119.070 -0.004 0.000 3.013 27 H HA 0.542 5.098 4.556 -0.000 0.000 0.326 27 H C 0.509 175.833 175.328 -0.007 0.000 0.973 27 H CA 0.301 56.346 56.048 -0.004 0.000 1.369 27 H CB 1.138 30.898 29.762 -0.004 0.000 1.598 27 H HN 0.630 nan 8.280 nan 0.000 0.518 28 G N 3.432 112.347 108.800 0.191 0.000 2.317 28 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.196 28 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.196 28 G C -1.375 173.552 174.900 0.044 0.000 1.255 28 G CA -0.972 44.219 45.100 0.152 0.000 1.243 28 G HN 0.535 nan 8.290 nan 0.000 0.535 29 K N 1.318 121.732 120.400 0.023 0.000 2.276 29 K HA 0.773 5.093 4.320 -0.000 0.000 0.283 29 K C 0.212 176.814 176.600 0.004 0.000 1.044 29 K CA 0.413 56.697 56.287 -0.005 0.000 0.944 29 K CB 1.354 33.834 32.500 -0.034 0.000 1.012 29 K HN 0.787 nan 8.250 nan 0.000 0.472 30 T N -0.293 114.262 114.554 0.001 0.000 2.653 30 T HA 0.549 4.899 4.350 -0.000 0.000 0.306 30 T C 0.256 174.958 174.700 0.003 0.000 1.426 30 T CA -0.381 61.721 62.100 0.005 0.000 1.008 30 T CB 0.885 69.758 68.868 0.008 0.000 1.692 30 T HN 0.452 nan 8.240 nan 0.000 0.483 31 A N 0.494 123.317 122.820 0.004 0.000 2.821 31 A HA -0.380 3.940 4.320 -0.000 0.000 0.370 31 A C 2.189 179.777 177.584 0.007 0.000 1.684 31 A CA 4.469 56.509 52.037 0.005 0.000 0.999 31 A CB -2.677 16.325 19.000 0.003 0.000 1.490 31 A HN 1.685 nan 8.150 nan 0.000 0.672 32 T N -1.614 112.945 114.554 0.009 0.000 2.777 32 T HA 0.145 4.495 4.350 -0.000 0.000 0.266 32 T C 0.960 175.671 174.700 0.018 0.000 1.040 32 T CA 1.982 64.092 62.100 0.016 0.000 1.141 32 T CB -0.323 68.558 68.868 0.021 0.000 0.868 32 T HN 1.328 nan 8.240 nan 0.000 0.444 33 R N -1.003 119.504 120.500 0.012 0.000 4.174 33 R HA -0.081 4.259 4.340 -0.000 0.000 0.338 33 R C 0.284 176.579 176.300 -0.008 0.000 0.241 33 R CA 0.126 56.226 56.100 -0.000 0.000 1.108 33 R CB -1.693 28.608 30.300 0.001 0.000 1.197 33 R HN 0.700 nan 8.270 nan 0.000 0.456 34 G N 2.791 111.553 108.800 -0.063 0.000 2.924 34 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.327 34 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.327 34 G C 0.511 175.353 174.900 -0.096 0.000 0.238 34 G CA 1.447 46.426 45.100 -0.202 0.000 1.219 34 G HN 0.947 nan 8.290 nan 0.000 0.261 35 H N -0.014 119.060 119.070 0.006 0.000 1.936 35 H HA -0.217 4.339 4.556 -0.000 0.000 0.296 35 H C 0.432 175.762 175.328 0.004 0.000 0.769 35 H CA 1.154 57.204 56.048 0.005 0.000 0.988 35 H CB -0.394 29.371 29.762 0.005 0.000 1.492 35 H HN 0.643 nan 8.280 nan 0.000 0.256 36 K N 2.338 122.825 120.400 0.146 0.000 2.720 36 K HA 0.238 4.558 4.320 -0.000 0.000 0.231 36 K C 1.860 178.487 176.600 0.045 0.000 1.638 36 K CA -0.039 56.301 56.287 0.087 0.000 0.935 36 K CB 0.187 32.731 32.500 0.074 0.000 1.982 36 K HN 0.524 nan 8.250 nan 0.000 0.400 37 G N 2.418 111.239 108.800 0.035 0.000 4.328 37 G HA2 -0.496 3.464 3.960 -0.000 0.000 0.222 37 G HA3 -0.496 3.464 3.960 -0.000 0.000 0.222 37 G C 1.169 176.077 174.900 0.014 0.000 1.366 37 G CA 1.691 46.804 45.100 0.021 0.000 1.115 37 G HN 0.552 nan 8.290 nan 0.000 0.667 38 Q N -0.579 119.228 119.800 0.011 0.000 1.806 38 Q HA 0.330 4.670 4.340 -0.000 0.000 0.277 38 Q C 1.173 177.176 176.000 0.005 0.000 0.993 38 Q CA 1.538 57.344 55.803 0.006 0.000 0.888 38 Q CB 0.046 28.785 28.738 0.002 0.000 0.941 38 Q HN 0.556 nan 8.270 nan 0.000 0.420 39 K N -2.446 117.957 120.400 0.005 0.000 4.592 39 K HA 0.028 4.348 4.320 -0.000 0.000 0.582 39 K C -0.551 176.052 176.600 0.003 0.000 1.008 39 K CA 0.481 56.771 56.287 0.005 0.000 0.914 39 K CB 0.156 32.658 32.500 0.003 0.000 1.725 39 K HN 0.383 nan 8.250 nan 0.000 0.767 40 S N -0.408 115.294 115.700 0.003 0.000 2.929 40 S HA -0.178 4.292 4.470 -0.000 0.000 0.271 40 S C -0.664 173.939 174.600 0.005 0.000 1.295 40 S CA 1.799 59.999 58.200 0.001 0.000 1.277 40 S CB -0.501 62.698 63.200 -0.001 0.000 1.557 40 S HN 0.362 nan 8.310 nan 0.000 0.666 41 R N 1.284 121.789 120.500 0.009 0.000 2.287 41 R HA 0.646 4.986 4.340 -0.000 0.000 0.316 41 R C 0.735 177.044 176.300 0.017 0.000 1.050 41 R CA 0.176 56.286 56.100 0.017 0.000 0.983 41 R CB 0.406 30.721 30.300 0.024 0.000 1.140 41 R HN 0.448 nan 8.270 nan 0.000 0.528 42 S N -1.050 114.659 115.700 0.015 0.000 1.913 42 S HA 0.093 4.563 4.470 -0.000 0.000 0.231 42 S C 1.017 175.623 174.600 0.011 0.000 0.854 42 S CA 0.068 58.275 58.200 0.012 0.000 1.513 42 S CB 0.321 63.526 63.200 0.008 0.000 1.020 42 S HN 0.508 nan 8.310 nan 0.000 0.455 43 G N 0.519 109.325 108.800 0.010 0.000 3.193 43 G HA2 0.587 4.547 3.960 -0.000 0.000 0.183 43 G HA3 0.587 4.547 3.960 -0.000 0.000 0.183 43 G C 0.531 175.437 174.900 0.010 0.000 1.254 43 G CA 0.405 45.510 45.100 0.008 0.000 0.898 43 G HN 1.573 nan 8.290 nan 0.000 0.816 44 G N -0.304 108.502 108.800 0.011 0.000 2.627 44 G HA2 0.232 4.192 3.960 -0.000 0.000 0.680 44 G HA3 0.232 4.192 3.960 -0.000 0.000 0.680 44 G C -0.712 174.193 174.900 0.009 0.000 1.341 44 G CA -0.312 44.796 45.100 0.014 0.000 0.835 44 G HN 0.692 nan 8.290 nan 0.000 0.643 45 L N 0.561 121.793 121.223 0.014 0.000 2.540 45 L HA 0.665 5.005 4.340 -0.000 0.000 0.215 45 L C 1.959 178.838 176.870 0.015 0.000 1.204 45 L CA -0.194 54.653 54.840 0.012 0.000 0.841 45 L CB 0.469 42.539 42.059 0.018 0.000 1.420 45 L HN 0.846 nan 8.230 nan 0.000 0.519 46 K N 0.147 120.555 120.400 0.015 0.000 1.997 46 K HA -0.125 4.195 4.320 -0.000 0.000 0.219 46 K C 1.251 177.911 176.600 0.099 0.000 1.023 46 K CA 1.949 58.239 56.287 0.004 0.000 1.003 46 K CB -0.423 32.058 32.500 -0.032 0.000 0.842 46 K HN 0.704 nan 8.250 nan 0.000 0.445 47 D N -0.831 119.701 120.400 0.220 0.000 2.214 47 D HA 0.045 4.685 4.640 -0.000 0.000 0.217 47 D C -0.987 175.388 176.300 0.125 0.000 0.973 47 D CA 0.817 54.979 54.000 0.270 0.000 0.880 47 D CB -0.687 40.338 40.800 0.375 0.000 1.031 47 D HN 0.291 nan 8.370 nan 0.000 0.468 48 P HA 0.002 nan 4.420 nan 0.000 0.220 48 P C 1.204 178.559 177.300 0.092 0.000 1.154 48 P CA 0.515 63.681 63.100 0.110 0.000 0.837 48 P CB 0.823 32.559 31.700 0.060 0.000 0.815 49 R N 1.481 122.005 120.500 0.041 0.000 3.197 49 R HA -0.324 4.016 4.340 -0.000 0.000 0.533 49 R C 1.975 178.255 176.300 -0.034 0.000 0.609 49 R CA 3.726 59.823 56.100 -0.006 0.000 0.323 49 R CB -1.046 29.237 30.300 -0.028 0.000 0.589 49 R HN 0.210 nan 8.270 nan 0.000 0.241 50 R N -0.656 119.778 120.500 -0.110 0.000 2.282 50 R HA 0.286 4.626 4.340 -0.000 0.000 0.195 50 R C 0.276 176.510 176.300 -0.109 0.000 0.909 50 R CA 0.499 56.500 56.100 -0.166 0.000 1.039 50 R CB -0.159 29.958 30.300 -0.305 0.000 1.015 50 R HN 0.124 nan 8.270 nan 0.000 0.513 51 F N 2.129 122.078 119.950 -0.002 0.000 2.370 51 F HA 0.474 5.001 4.527 0.000 0.000 0.324 51 F C 0.282 176.080 175.800 -0.003 0.000 1.116 51 F CA -0.387 57.612 58.000 -0.002 0.000 1.123 51 F CB 0.627 39.626 39.000 -0.001 0.000 1.238 51 F HN 0.003 nan 8.300 nan 0.000 0.536 52 E N -0.005 120.338 120.200 0.238 0.000 8.042 52 E HA 0.116 4.466 4.350 -0.000 0.000 0.533 52 E C 0.433 177.071 176.600 0.064 0.000 1.306 52 E CA 0.809 57.274 56.400 0.107 0.000 2.584 52 E CB -1.183 28.565 29.700 0.081 0.000 0.938 52 E HN 0.911 nan 8.360 nan 0.000 0.262 53 G N -0.513 108.309 108.800 0.038 0.000 2.561 53 G HA2 0.140 4.100 3.960 -0.000 0.000 0.203 53 G HA3 0.140 4.100 3.960 -0.000 0.000 0.203 53 G C 0.985 175.895 174.900 0.018 0.000 1.101 53 G CA 0.948 46.062 45.100 0.024 0.000 0.711 53 G HN 1.911 nan 8.290 nan 0.000 0.511 54 G N -0.228 108.588 108.800 0.026 0.000 2.131 54 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.201 54 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.201 54 G C 0.673 175.585 174.900 0.021 0.000 1.000 54 G CA 1.314 46.425 45.100 0.018 0.000 0.680 54 G HN 0.995 nan 8.290 nan 0.000 0.514 55 R N -0.520 119.997 120.500 0.028 0.000 2.074 55 R HA 0.404 4.744 4.340 -0.000 0.000 0.218 55 R C 1.869 178.185 176.300 0.026 0.000 1.137 55 R CA 1.717 57.831 56.100 0.023 0.000 0.998 55 R CB 0.168 30.481 30.300 0.021 0.000 0.895 55 R HN 0.356 nan 8.270 nan 0.000 0.442 56 S N -2.578 113.143 115.700 0.035 0.000 1.913 56 S HA 0.056 4.526 4.470 -0.000 0.000 0.231 56 S C -0.069 174.555 174.600 0.041 0.000 0.854 56 S CA 0.342 58.562 58.200 0.033 0.000 1.513 56 S CB 1.015 64.228 63.200 0.021 0.000 1.020 56 S HN 0.383 nan 8.310 nan 0.000 0.455 57 T N 1.399 115.982 114.554 0.047 0.000 6.412 57 T HA -0.218 4.132 4.350 -0.000 0.000 0.279 57 T C 0.653 175.358 174.700 0.008 0.000 2.177 57 T CA 1.722 63.845 62.100 0.039 0.000 3.599 57 T CB -2.143 66.753 68.868 0.046 0.000 1.259 57 T HN 0.645 nan 8.240 nan 0.000 1.146 58 T N -0.858 113.704 114.554 0.012 0.000 7.578 58 T HA -0.276 4.074 4.350 -0.000 0.000 0.299 58 T C 0.743 175.443 174.700 -0.001 0.000 2.097 58 T CA 1.390 63.492 62.100 0.003 0.000 3.248 58 T CB -1.768 67.098 68.868 -0.003 0.000 2.014 58 T HN 1.004 nan 8.240 nan 0.000 1.198 59 L N -0.339 120.884 121.223 0.001 0.000 2.933 59 L HA 0.322 4.662 4.340 -0.000 0.000 0.258 59 L C 1.571 178.443 176.870 0.004 0.000 1.253 59 L CA 0.359 55.198 54.840 -0.002 0.000 1.096 59 L CB -0.446 41.612 42.059 -0.001 0.000 1.432 59 L HN 0.372 nan 8.230 nan 0.000 0.418 60 M N -0.324 119.278 119.600 0.004 0.000 2.435 60 M HA 0.075 4.555 4.480 -0.000 0.000 0.265 60 M C 0.637 176.938 176.300 0.002 0.000 1.104 60 M CA 0.321 55.624 55.300 0.005 0.000 1.140 60 M CB 0.059 32.662 32.600 0.005 0.000 1.372 60 M HN 0.383 nan 8.290 nan 0.000 0.456 61 R N 2.442 122.942 120.500 -0.001 0.000 2.623 61 R HA 0.242 4.582 4.340 -0.000 0.000 0.271 61 R C -0.239 176.059 176.300 -0.002 0.000 1.043 61 R CA -0.199 55.900 56.100 -0.002 0.000 1.083 61 R CB -0.445 29.852 30.300 -0.005 0.000 0.974 61 R HN 0.086 nan 8.270 nan 0.000 0.436 62 L N 0.230 121.452 121.223 -0.002 0.000 2.399 62 L HA 0.587 4.927 4.340 -0.000 0.000 0.266 62 L C -1.857 175.012 176.870 -0.002 0.000 1.114 62 L CA -2.200 52.639 54.840 -0.001 0.000 0.804 62 L CB -0.218 41.841 42.059 0.000 0.000 1.146 62 L HN 0.675 nan 8.230 nan 0.000 0.451 63 P HA 0.282 nan 4.420 nan 0.000 0.262 63 P C 0.074 177.373 177.300 -0.002 0.000 1.620 63 P CA -0.415 62.683 63.100 -0.003 0.000 1.089 63 P CB 1.570 33.268 31.700 -0.002 0.000 1.601 64 K N 3.020 123.419 120.400 -0.002 0.000 1.996 64 K HA -0.069 4.251 4.320 -0.000 0.000 0.216 64 K C 0.990 177.589 176.600 -0.001 0.000 1.022 64 K CA 0.051 56.337 56.287 -0.001 0.000 1.007 64 K CB -0.265 32.234 32.500 -0.001 0.000 0.946 64 K HN 0.201 nan 8.250 nan 0.000 0.447 65 R N 0.886 121.386 120.500 -0.001 0.000 2.353 65 R HA -0.236 4.104 4.340 -0.000 0.000 0.199 65 R C 0.976 177.276 176.300 0.000 0.000 0.679 65 R CA 0.535 56.635 56.100 -0.000 0.000 0.456 65 R CB -1.606 28.693 30.300 -0.001 0.000 1.356 65 R HN 0.686 nan 8.270 nan 0.000 0.539 66 G N 1.694 110.495 108.800 0.001 0.000 2.875 66 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.220 66 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.220 66 G C 0.639 175.540 174.900 0.002 0.000 1.293 66 G CA 0.977 46.078 45.100 0.001 0.000 0.789 66 G HN 0.558 nan 8.290 nan 0.000 0.677 67 M N 2.422 122.024 119.600 0.002 0.000 3.156 67 M HA 0.119 4.599 4.480 -0.000 0.000 0.321 67 M C 0.140 176.441 176.300 0.002 0.000 1.774 67 M CA 0.645 55.947 55.300 0.003 0.000 1.526 67 M CB -0.875 31.728 32.600 0.004 0.000 1.845 67 M HN 0.517 nan 8.290 nan 0.000 0.476 68 Q N 3.947 123.747 119.800 0.001 0.000 2.406 68 Q HA 0.635 4.975 4.340 -0.000 0.000 0.244 68 Q C -0.320 175.680 176.000 -0.000 0.000 0.884 68 Q CA -0.519 55.284 55.803 0.000 0.000 0.813 68 Q CB 0.929 29.666 28.738 -0.001 0.000 1.368 68 Q HN 0.877 nan 8.270 nan 0.000 0.439 69 G N 1.308 110.107 108.800 -0.000 0.000 2.722 69 G HA2 0.007 3.967 3.960 -0.000 0.000 0.686 69 G HA3 0.007 3.967 3.960 -0.000 0.000 0.686 69 G C -1.147 173.753 174.900 0.000 0.000 1.282 69 G CA -0.016 45.084 45.100 -0.001 0.000 0.817 69 G HN 0.863 nan 8.290 nan 0.000 0.605 70 Q N -0.332 119.468 119.800 -0.000 0.000 2.814 70 Q HA 0.721 5.061 4.340 -0.000 0.000 0.322 70 Q C 1.215 177.215 176.000 0.000 0.000 0.888 70 Q CA 0.516 56.319 55.803 0.000 0.000 0.768 70 Q CB 0.887 29.625 28.738 0.001 0.000 1.443 70 Q HN 1.916 nan 8.270 nan 0.000 0.497 71 V N 1.326 121.240 119.914 0.001 0.000 2.221 71 V HA -0.101 4.019 4.120 -0.000 0.000 0.244 71 V C -1.164 174.930 176.094 -0.000 0.000 1.043 71 V CA 2.574 64.874 62.300 0.000 0.000 0.996 71 V CB -1.098 30.726 31.823 0.001 0.000 0.636 71 V HN 0.964 nan 8.190 nan 0.000 0.454 72 P HA 0.351 nan 4.420 nan 0.000 0.230 72 P C 0.676 177.974 177.300 -0.003 0.000 1.168 72 P CA 1.323 64.422 63.100 -0.002 0.000 0.793 72 P CB 0.224 31.923 31.700 -0.002 0.000 0.851 73 G N -0.615 108.183 108.800 -0.003 0.000 1.742 73 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.185 73 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.185 73 G C -0.966 173.930 174.900 -0.006 0.000 1.174 73 G CA -0.371 44.726 45.100 -0.005 0.000 1.276 73 G HN 0.345 nan 8.290 nan 0.000 0.424 74 E N 1.060 121.254 120.200 -0.010 0.000 2.191 74 E HA 0.620 4.970 4.350 -0.000 0.000 0.278 74 E C -0.204 176.389 176.600 -0.011 0.000 0.972 74 E CA -0.816 55.576 56.400 -0.012 0.000 0.804 74 E CB 0.936 30.624 29.700 -0.019 0.000 1.110 74 E HN 0.578 nan 8.360 nan 0.000 0.394 75 I N 3.050 123.615 120.570 -0.008 0.000 2.243 75 I HA 0.275 4.445 4.170 -0.000 0.000 0.289 75 I C 0.041 176.153 176.117 -0.009 0.000 1.140 75 I CA -0.996 60.301 61.300 -0.005 0.000 1.289 75 I CB -0.196 37.806 38.000 0.002 0.000 1.498 75 I HN 0.300 nan 8.210 nan 0.000 0.561 76 K N 5.751 126.140 120.400 -0.019 0.000 2.359 76 K HA -0.107 4.213 4.320 -0.000 0.000 0.256 76 K C 0.328 176.919 176.600 -0.017 0.000 1.194 76 K CA 0.891 57.158 56.287 -0.034 0.000 1.234 76 K CB 0.053 32.533 32.500 -0.035 0.000 0.776 76 K HN 0.815 nan 8.250 nan 0.000 0.504 77 R N 3.699 124.188 120.500 -0.019 0.000 2.922 77 R HA 0.633 4.973 4.340 -0.000 0.000 0.256 77 R C -2.363 173.951 176.300 0.024 0.000 1.138 77 R CA -1.725 54.386 56.100 0.020 0.000 0.995 77 R CB 0.330 30.653 30.300 0.037 0.000 1.226 77 R HN 0.297 nan 8.270 nan 0.000 0.481 78 P HA 0.160 nan 4.420 nan 0.000 0.271 78 P C -1.066 176.302 177.300 0.112 0.000 1.233 78 P CA -0.202 62.977 63.100 0.132 0.000 0.764 78 P CB 0.905 32.774 31.700 0.281 0.000 0.825 79 R N 2.831 123.324 120.500 -0.011 0.000 2.368 79 R HA 0.393 4.733 4.340 -0.000 0.000 0.302 79 R C -0.925 175.287 176.300 -0.146 0.000 1.002 79 R CA -0.496 55.603 56.100 -0.002 0.000 0.929 79 R CB 0.706 30.987 30.300 -0.031 0.000 1.073 79 R HN 0.476 nan 8.270 nan 0.000 0.464 80 Y N 1.963 122.319 120.300 0.093 0.000 2.402 80 Y HA 0.131 4.681 4.550 -0.000 0.000 0.325 80 Y C -0.277 175.653 175.900 0.049 0.000 1.009 80 Y CA -0.535 57.615 58.100 0.084 0.000 1.278 80 Y CB 1.754 40.265 38.460 0.085 0.000 1.105 80 Y HN 0.445 nan 8.280 nan 0.000 0.476 81 Q N 2.786 122.660 119.800 0.123 0.000 2.322 81 Q HA 0.519 4.859 4.340 -0.000 0.000 0.256 81 Q C 0.377 176.421 176.000 0.075 0.000 0.960 81 Q CA -0.529 55.322 55.803 0.080 0.000 0.934 81 Q CB 0.973 29.732 28.738 0.035 0.000 1.200 81 Q HN 0.888 nan 8.270 nan 0.000 0.435 82 G N 1.758 110.600 108.800 0.070 0.000 2.634 82 G HA2 0.404 4.364 3.960 -0.000 0.000 0.255 82 G HA3 0.404 4.364 3.960 -0.000 0.000 0.255 82 G C -1.152 173.760 174.900 0.019 0.000 1.205 82 G CA -0.334 44.795 45.100 0.048 0.000 0.884 82 G HN 0.624 nan 8.290 nan 0.000 0.549 83 V N 0.700 120.615 119.914 0.001 0.000 2.775 83 V HA 0.307 4.427 4.120 -0.000 0.000 0.295 83 V C -0.501 175.577 176.094 -0.026 0.000 1.226 83 V CA -1.039 61.255 62.300 -0.009 0.000 0.934 83 V CB 1.194 33.009 31.823 -0.014 0.000 1.056 83 V HN 0.913 nan 8.190 nan 0.000 0.436 84 N N 5.096 123.786 118.700 -0.017 0.000 2.508 84 N HA 0.346 5.086 4.740 -0.000 0.000 0.264 84 N C 1.097 176.579 175.510 -0.047 0.000 1.216 84 N CA -0.041 52.993 53.050 -0.027 0.000 0.943 84 N CB 1.275 39.753 38.487 -0.015 0.000 1.113 84 N HN 0.787 nan 8.380 nan 0.000 0.447 85 L N 0.273 121.457 121.223 -0.065 0.000 2.558 85 L HA 0.120 4.460 4.340 -0.000 0.000 0.225 85 L C 1.764 178.585 176.870 -0.082 0.000 1.128 85 L CA 0.470 55.252 54.840 -0.097 0.000 0.868 85 L CB -0.433 41.562 42.059 -0.106 0.000 1.006 85 L HN 0.528 nan 8.230 nan 0.000 0.454 86 K N -0.766 119.604 120.400 -0.049 0.000 2.418 86 K HA 0.031 4.351 4.320 -0.000 0.000 0.195 86 K C 0.261 176.846 176.600 -0.024 0.000 1.035 86 K CA 0.773 57.038 56.287 -0.036 0.000 1.003 86 K CB 0.125 32.612 32.500 -0.021 0.000 0.793 86 K HN 0.245 nan 8.250 nan 0.000 0.494 87 D N 0.422 120.810 120.400 -0.020 0.000 2.720 87 D HA 0.108 4.748 4.640 -0.000 0.000 0.285 87 D C 0.121 176.441 176.300 0.033 0.000 1.359 87 D CA 0.042 54.052 54.000 0.016 0.000 0.818 87 D CB 1.088 41.903 40.800 0.024 0.000 1.108 87 D HN 0.181 nan 8.370 nan 0.000 0.474 88 L N -0.073 121.112 121.223 -0.064 0.000 2.658 88 L HA 0.338 4.678 4.340 -0.000 0.000 0.222 88 L C 1.940 178.501 176.870 -0.514 0.000 1.033 88 L CA 0.585 55.291 54.840 -0.225 0.000 0.949 88 L CB -0.365 41.565 42.059 -0.214 0.000 1.698 88 L HN -0.098 nan 8.230 nan 0.000 0.498 89 A N 0.789 123.432 122.820 -0.295 0.000 2.148 89 A HA -0.254 4.066 4.320 -0.000 0.000 0.222 89 A C 2.278 179.726 177.584 -0.226 0.000 1.161 89 A CA 1.721 53.600 52.037 -0.262 0.000 0.662 89 A CB -0.845 18.073 19.000 -0.137 0.000 0.799 89 A HN 0.494 nan 8.150 nan 0.000 0.466 90 R N 0.187 120.608 120.500 -0.131 0.000 2.162 90 R HA -0.211 4.129 4.340 -0.000 0.000 0.245 90 R C 0.460 176.841 176.300 0.134 0.000 1.129 90 R CA 2.243 58.390 56.100 0.078 0.000 0.940 90 R CB -0.913 29.564 30.300 0.295 0.000 0.875 90 R HN 0.571 nan 8.270 nan 0.000 0.437 91 F N -0.547 119.394 119.950 -0.016 0.000 2.509 91 F HA 0.686 5.213 4.527 -0.000 0.000 0.334 91 F C 0.050 175.841 175.800 -0.014 0.000 1.060 91 F CA -1.816 56.175 58.000 -0.014 0.000 0.997 91 F CB 0.393 39.384 39.000 -0.015 0.000 1.271 91 F HN -0.093 nan 8.300 nan 0.000 0.488 92 E N -0.458 119.806 120.200 0.107 0.000 2.370 92 E HA 0.702 5.052 4.350 -0.000 0.000 0.259 92 E C -0.071 176.575 176.600 0.076 0.000 0.947 92 E CA -0.140 56.270 56.400 0.016 0.000 0.809 92 E CB 1.823 31.532 29.700 0.015 0.000 1.300 92 E HN 1.239 nan 8.360 nan 0.000 0.419 93 G N 0.863 109.684 108.800 0.035 0.000 2.710 93 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.668 93 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.668 93 G C -0.756 174.173 174.900 0.048 0.000 1.320 93 G CA -0.248 44.882 45.100 0.049 0.000 0.860 93 G HN 0.687 nan 8.290 nan 0.000 0.538 94 E N -0.827 119.403 120.200 0.050 0.000 2.414 94 E HA 0.365 4.715 4.350 -0.000 0.000 0.263 94 E C 0.482 177.131 176.600 0.081 0.000 1.000 94 E CA 0.196 56.626 56.400 0.049 0.000 0.914 94 E CB 0.595 30.322 29.700 0.044 0.000 0.948 94 E HN 1.535 nan 8.360 nan 0.000 0.444 95 V N 1.892 121.849 119.914 0.072 0.000 2.419 95 V HA 0.521 4.641 4.120 -0.000 0.000 0.287 95 V C -0.247 175.895 176.094 0.079 0.000 1.017 95 V CA -0.355 62.022 62.300 0.128 0.000 0.844 95 V CB 0.853 32.755 31.823 0.131 0.000 1.011 95 V HN 0.726 nan 8.190 nan 0.000 0.429 96 T N 2.931 117.533 114.554 0.079 0.000 2.858 96 T HA 0.837 5.187 4.350 -0.000 0.000 0.285 96 T C -2.865 171.861 174.700 0.044 0.000 1.052 96 T CA -2.257 59.878 62.100 0.058 0.000 1.009 96 T CB 2.215 71.122 68.868 0.064 0.000 1.241 96 T HN 0.460 nan 8.240 nan 0.000 0.542 97 P HA 0.248 nan 4.420 nan 0.000 0.278 97 P C 0.258 177.567 177.300 0.014 0.000 1.270 97 P CA 0.423 63.528 63.100 0.008 0.000 0.800 97 P CB 0.026 31.756 31.700 0.050 0.000 1.142 98 E N -2.493 117.705 120.200 -0.002 0.000 3.680 98 E HA -0.228 4.122 4.350 -0.000 0.000 0.309 98 E C 0.276 176.866 176.600 -0.016 0.000 0.793 98 E CA 1.165 57.561 56.400 -0.007 0.000 1.083 98 E CB -1.608 28.093 29.700 0.002 0.000 1.548 98 E HN 0.271 nan 8.360 nan 0.000 0.456 99 L N -1.367 119.845 121.223 -0.018 0.000 2.666 99 L HA 0.258 4.598 4.340 -0.000 0.000 0.184 99 L C 1.558 178.389 176.870 -0.064 0.000 1.092 99 L CA 0.513 55.329 54.840 -0.039 0.000 0.857 99 L CB -0.477 41.573 42.059 -0.015 0.000 1.281 99 L HN 0.159 nan 8.230 nan 0.000 0.489 100 L N 0.119 121.322 121.223 -0.033 0.000 2.127 100 L HA -0.149 4.191 4.340 -0.000 0.000 0.211 100 L C 2.716 179.560 176.870 -0.043 0.000 1.089 100 L CA 1.973 56.795 54.840 -0.029 0.000 0.757 100 L CB -1.764 40.304 42.059 0.015 0.000 0.899 100 L HN 0.374 nan 8.230 nan 0.000 0.434 101 V N 0.510 120.401 119.914 -0.038 0.000 2.229 101 V HA -0.290 3.830 4.120 -0.000 0.000 0.243 101 V C 2.791 178.860 176.094 -0.041 0.000 1.042 101 V CA 2.033 64.314 62.300 -0.031 0.000 1.000 101 V CB -0.434 31.375 31.823 -0.023 0.000 0.637 101 V HN 0.515 nan 8.190 nan 0.000 0.446 102 R N 1.105 121.577 120.500 -0.047 0.000 2.228 102 R HA -0.148 4.192 4.340 -0.000 0.000 0.264 102 R C 0.516 176.774 176.300 -0.070 0.000 1.179 102 R CA 1.775 57.842 56.100 -0.055 0.000 0.998 102 R CB -0.392 29.870 30.300 -0.063 0.000 0.885 102 R HN 0.807 nan 8.270 nan 0.000 0.466 103 A N -1.972 120.793 122.820 -0.092 0.000 2.565 103 A HA 0.526 4.846 4.320 -0.000 0.000 0.298 103 A C 0.044 177.564 177.584 -0.107 0.000 1.062 103 A CA -0.197 51.778 52.037 -0.104 0.000 0.723 103 A CB 1.179 20.093 19.000 -0.144 0.000 1.282 103 A HN 0.559 nan 8.150 nan 0.000 0.400 104 G N 0.297 109.056 108.800 -0.069 0.000 2.754 104 G HA2 0.127 4.087 3.960 -0.000 0.000 0.241 104 G HA3 0.127 4.087 3.960 -0.000 0.000 0.241 104 G C -0.252 174.638 174.900 -0.017 0.000 1.281 104 G CA 0.138 45.215 45.100 -0.039 0.000 0.971 104 G HN 1.490 nan 8.290 nan 0.000 0.569 105 L N 0.734 121.956 121.223 -0.002 0.000 2.770 105 L HA 0.866 5.206 4.340 -0.000 0.000 0.229 105 L C 1.954 178.820 176.870 -0.007 0.000 1.173 105 L CA 0.471 55.312 54.840 0.002 0.000 0.871 105 L CB 0.158 42.224 42.059 0.012 0.000 1.682 105 L HN 1.314 nan 8.230 nan 0.000 0.523 106 L N -0.935 120.286 121.223 -0.005 0.000 4.352 106 L HA -0.413 3.927 4.340 -0.000 0.000 0.053 106 L C -0.414 176.454 176.870 -0.003 0.000 3.852 106 L CA 1.602 56.436 54.840 -0.009 0.000 1.088 106 L CB -0.718 41.324 42.059 -0.028 0.000 3.278 106 L HN 0.946 nan 8.230 nan 0.000 0.920 107 K N -0.089 120.307 120.400 -0.007 0.000 6.088 107 K HA -0.279 4.041 4.320 -0.000 0.000 0.624 107 K C 0.188 176.800 176.600 0.019 0.000 1.685 107 K CA 1.119 57.406 56.287 0.000 0.000 1.516 107 K CB -1.230 31.268 32.500 -0.004 0.000 1.815 107 K HN 0.694 nan 8.250 nan 0.000 0.319 108 K N -0.180 120.239 120.400 0.032 0.000 3.557 108 K HA -0.231 4.089 4.320 -0.000 0.000 0.292 108 K C 1.303 177.979 176.600 0.126 0.000 1.167 108 K CA 2.210 58.542 56.287 0.076 0.000 1.048 108 K CB -1.728 30.809 32.500 0.061 0.000 1.368 108 K HN 0.964 nan 8.250 nan 0.000 0.425 109 G N -0.137 108.708 108.800 0.075 0.000 3.270 109 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.207 109 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.207 109 G C 0.018 175.000 174.900 0.136 0.000 1.249 109 G CA 0.518 45.663 45.100 0.075 0.000 1.214 109 G HN 0.300 nan 8.290 nan 0.000 0.502 110 Y N -1.528 118.737 120.300 -0.058 0.000 3.187 110 Y HA -0.305 4.245 4.550 -0.000 0.000 0.359 110 Y C 1.409 177.235 175.900 -0.124 0.000 1.065 110 Y CA 0.490 58.545 58.100 -0.076 0.000 1.245 110 Y CB -0.551 37.847 38.460 -0.103 0.000 0.965 110 Y HN 0.458 nan 8.280 nan 0.000 0.597 111 R N 0.289 120.751 120.500 -0.063 0.000 2.442 111 R HA 0.087 4.427 4.340 -0.000 0.000 0.274 111 R C -0.252 175.889 176.300 -0.264 0.000 0.944 111 R CA 0.922 56.932 56.100 -0.149 0.000 1.097 111 R CB -0.190 29.537 30.300 -0.955 0.000 0.847 111 R HN 0.457 nan 8.270 nan 0.000 0.430 112 L N 2.381 123.360 121.223 -0.407 0.000 2.362 112 L HA 0.552 4.892 4.340 -0.000 0.000 0.271 112 L C -1.056 175.883 176.870 0.116 0.000 1.002 112 L CA -0.615 54.114 54.840 -0.185 0.000 0.818 112 L CB 1.855 43.688 42.059 -0.377 0.000 1.298 112 L HN 0.673 nan 8.230 nan 0.000 0.420 113 K N 6.098 126.584 120.400 0.144 0.000 2.502 113 K HA 0.509 4.829 4.320 -0.000 0.000 0.254 113 K C -0.695 175.922 176.600 0.029 0.000 0.947 113 K CA -0.665 55.711 56.287 0.148 0.000 0.834 113 K CB 1.290 33.884 32.500 0.157 0.000 1.112 113 K HN 0.710 nan 8.250 nan 0.000 0.427 114 I N 4.116 124.650 120.570 -0.059 0.000 2.428 114 I HA 0.543 4.713 4.170 -0.000 0.000 0.289 114 I C -0.311 175.755 176.117 -0.085 0.000 1.019 114 I CA -0.672 60.533 61.300 -0.158 0.000 1.351 114 I CB 0.430 38.190 38.000 -0.400 0.000 1.412 114 I HN 0.739 nan 8.210 nan 0.000 0.513 115 L N 3.460 124.647 121.223 -0.060 0.000 2.741 115 L HA 0.969 5.309 4.340 -0.000 0.000 0.285 115 L C 0.153 177.009 176.870 -0.025 0.000 0.846 115 L CA -0.292 54.536 54.840 -0.020 0.000 1.101 115 L CB 0.060 42.127 42.059 0.013 0.000 1.649 115 L HN 1.121 nan 8.230 nan 0.000 0.341 116 G N -0.507 108.288 108.800 -0.009 0.000 2.660 116 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.215 116 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.215 116 G C -0.659 174.233 174.900 -0.013 0.000 1.345 116 G CA 0.184 45.278 45.100 -0.010 0.000 0.877 116 G HN 0.981 nan 8.290 nan 0.000 0.549 117 E N -0.096 120.096 120.200 -0.014 0.000 2.359 117 E HA 0.573 4.923 4.350 -0.000 0.000 0.255 117 E C 0.876 177.461 176.600 -0.024 0.000 1.191 117 E CA 0.268 56.660 56.400 -0.015 0.000 0.952 117 E CB 0.947 30.641 29.700 -0.010 0.000 1.152 117 E HN 2.109 nan 8.360 nan 0.000 0.496 118 G N -0.087 108.700 108.800 -0.023 0.000 2.378 118 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.198 118 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.198 118 G C -0.123 174.759 174.900 -0.031 0.000 1.223 118 G CA -0.098 44.984 45.100 -0.031 0.000 1.088 118 G HN 0.503 nan 8.290 nan 0.000 0.530 119 E N -0.863 119.312 120.200 -0.041 0.000 2.624 119 E HA 0.447 4.797 4.350 -0.000 0.000 0.192 119 E C 0.816 177.387 176.600 -0.049 0.000 0.961 119 E CA 1.165 57.543 56.400 -0.036 0.000 1.632 119 E CB 0.683 30.366 29.700 -0.029 0.000 2.082 119 E HN 2.400 nan 8.360 nan 0.000 1.040 120 A N 2.500 125.277 122.820 -0.071 0.000 1.597 120 A HA -0.210 4.110 4.320 -0.000 0.000 0.206 120 A C -0.362 177.175 177.584 -0.078 0.000 1.281 120 A CA 0.605 52.583 52.037 -0.098 0.000 0.662 120 A CB -1.425 17.510 19.000 -0.109 0.000 1.153 120 A HN 0.047 nan 8.150 nan 0.000 0.200 121 K N 2.864 123.217 120.400 -0.079 0.000 2.405 121 K HA 0.297 4.617 4.320 -0.000 0.000 0.276 121 K C -2.212 174.355 176.600 -0.055 0.000 1.099 121 K CA -0.476 55.777 56.287 -0.057 0.000 1.120 121 K CB -0.069 32.400 32.500 -0.053 0.000 0.877 121 K HN 0.553 nan 8.250 nan 0.000 0.472 122 P HA -0.183 nan 4.420 nan 0.000 0.259 122 P C -1.042 176.242 177.300 -0.028 0.000 1.120 122 P CA 0.966 64.051 63.100 -0.025 0.000 0.759 122 P CB 0.045 31.738 31.700 -0.013 0.000 0.704 123 L N -0.141 121.066 121.223 -0.026 0.000 3.055 123 L HA 0.362 4.702 4.340 -0.000 0.000 0.261 123 L C -0.748 176.115 176.870 -0.012 0.000 0.939 123 L CA -1.220 53.606 54.840 -0.023 0.000 1.091 123 L CB 1.001 43.033 42.059 -0.045 0.000 1.690 123 L HN 0.044 nan 8.230 nan 0.000 0.520 124 K N 2.000 122.407 120.400 0.012 0.000 2.561 124 K HA 0.299 4.619 4.320 -0.000 0.000 0.280 124 K C -0.360 176.254 176.600 0.023 0.000 0.975 124 K CA 0.577 56.884 56.287 0.034 0.000 1.024 124 K CB 1.501 34.026 32.500 0.042 0.000 0.883 124 K HN 0.516 nan 8.250 nan 0.000 0.496 125 V N 3.390 123.326 119.914 0.037 0.000 2.653 125 V HA 0.168 4.288 4.120 -0.000 0.000 0.298 125 V C -0.735 175.388 176.094 0.048 0.000 1.097 125 V CA -0.896 61.407 62.300 0.005 0.000 0.908 125 V CB 1.676 33.448 31.823 -0.086 0.000 1.024 125 V HN 0.455 nan 8.190 nan 0.000 0.435 126 V N 6.276 126.240 119.914 0.083 0.000 2.811 126 V HA 0.853 4.973 4.120 -0.000 0.000 0.302 126 V C 0.899 177.075 176.094 0.137 0.000 1.063 126 V CA 0.974 63.368 62.300 0.156 0.000 1.088 126 V CB 1.016 32.923 31.823 0.140 0.000 0.982 126 V HN 1.493 nan 8.190 nan 0.000 0.485 127 A N 2.317 125.318 122.820 0.301 0.000 2.515 127 A HA 0.633 4.953 4.320 -0.000 0.000 0.299 127 A C -0.096 177.856 177.584 0.613 0.000 1.179 127 A CA -0.463 51.749 52.037 0.292 0.000 0.656 127 A CB 0.922 19.925 19.000 0.005 0.000 1.306 127 A HN 0.892 nan 8.150 nan 0.000 0.459 128 H N -0.420 118.831 119.070 0.302 0.000 2.755 128 H HA 0.579 5.135 4.556 -0.000 0.000 0.273 128 H C 0.197 175.723 175.328 0.330 0.000 1.055 128 H CA 0.467 56.709 56.048 0.323 0.000 1.191 128 H CB 0.840 30.826 29.762 0.374 0.000 1.536 128 H HN 1.086 nan 8.280 nan 0.000 0.529 129 A N 1.020 124.151 122.820 0.518 0.000 2.606 129 A HA 0.390 4.710 4.320 -0.000 0.000 0.303 129 A C -1.830 176.159 177.584 0.675 0.000 0.981 129 A CA -0.757 51.513 52.037 0.388 0.000 0.742 129 A CB 0.078 19.138 19.000 0.100 0.000 1.229 129 A HN 0.183 nan 8.150 nan 0.000 0.401 130 F N 0.955 120.913 119.950 0.014 0.000 2.593 130 F HA 0.614 5.141 4.527 -0.000 0.000 0.320 130 F C 0.840 176.636 175.800 -0.007 0.000 1.060 130 F CA -1.273 56.732 58.000 0.008 0.000 0.940 130 F CB 2.538 41.543 39.000 0.009 0.000 1.268 130 F HN 0.508 nan 8.300 nan 0.000 0.475 131 S N 0.982 116.796 115.700 0.190 0.000 2.545 131 S HA 0.068 4.538 4.470 -0.000 0.000 0.275 131 S C 1.039 175.689 174.600 0.083 0.000 1.299 131 S CA -0.790 57.466 58.200 0.094 0.000 1.048 131 S CB 1.555 64.790 63.200 0.058 0.000 0.938 131 S HN 0.688 nan 8.310 nan 0.000 0.496 132 K N 2.214 122.640 120.400 0.043 0.000 2.144 132 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 132 K C 2.117 178.737 176.600 0.033 0.000 1.047 132 K CA 1.919 58.222 56.287 0.027 0.000 0.927 132 K CB -0.201 32.304 32.500 0.008 0.000 0.716 132 K HN 0.524 nan 8.250 nan 0.000 0.454 133 S N -0.917 114.802 115.700 0.032 0.000 2.421 133 S HA 0.103 4.573 4.470 -0.000 0.000 0.224 133 S C 1.632 176.253 174.600 0.035 0.000 1.035 133 S CA 0.563 58.779 58.200 0.027 0.000 0.953 133 S CB -0.021 63.189 63.200 0.017 0.000 0.810 133 S HN 0.450 nan 8.310 nan 0.000 0.497 134 A N 1.341 124.189 122.820 0.046 0.000 2.235 134 A HA 0.297 4.617 4.320 -0.000 0.000 0.208 134 A C 1.806 179.438 177.584 0.079 0.000 1.172 134 A CA 0.278 52.342 52.037 0.044 0.000 0.786 134 A CB -0.360 18.662 19.000 0.037 0.000 0.804 134 A HN 0.543 nan 8.150 nan 0.000 0.479 135 L N -0.793 120.493 121.223 0.106 0.000 2.265 135 L HA 0.077 4.417 4.340 -0.000 0.000 0.195 135 L C 1.842 178.763 176.870 0.085 0.000 1.083 135 L CA 1.324 56.255 54.840 0.151 0.000 0.798 135 L CB -0.975 41.161 42.059 0.128 0.000 0.989 135 L HN 0.328 nan 8.230 nan 0.000 0.472 136 E N 0.775 121.006 120.200 0.052 0.000 2.253 136 E HA -0.250 4.100 4.350 -0.000 0.000 0.202 136 E C 1.875 178.491 176.600 0.026 0.000 1.014 136 E CA 1.010 57.429 56.400 0.031 0.000 0.823 136 E CB -0.110 29.602 29.700 0.021 0.000 0.736 136 E HN 0.488 nan 8.360 nan 0.000 0.478 137 K N 0.546 120.962 120.400 0.026 0.000 1.967 137 K HA -0.069 4.251 4.320 -0.000 0.000 0.212 137 K C 2.060 178.667 176.600 0.010 0.000 1.044 137 K CA 0.750 57.044 56.287 0.012 0.000 0.942 137 K CB -0.645 31.857 32.500 0.002 0.000 0.726 137 K HN 0.214 nan 8.250 nan 0.000 0.440 138 L N 0.706 121.939 121.223 0.015 0.000 2.599 138 L HA 0.150 4.490 4.340 -0.000 0.000 0.230 138 L C 1.642 178.535 176.870 0.038 0.000 1.141 138 L CA 1.334 56.181 54.840 0.011 0.000 0.877 138 L CB -1.059 40.994 42.059 -0.010 0.000 1.009 138 L HN 0.097 nan 8.230 nan 0.000 0.447 139 K N 1.356 121.785 120.400 0.049 0.000 2.211 139 K HA 0.045 4.365 4.320 -0.000 0.000 0.203 139 K C 1.095 177.712 176.600 0.028 0.000 1.050 139 K CA 0.915 57.231 56.287 0.049 0.000 0.945 139 K CB 0.064 32.589 32.500 0.042 0.000 0.732 139 K HN 0.478 nan 8.250 nan 0.000 0.451 140 A N 1.052 123.883 122.820 0.019 0.000 3.048 140 A HA 0.464 4.784 4.320 -0.000 0.000 0.264 140 A C -0.396 177.193 177.584 0.008 0.000 1.796 140 A CA 0.402 52.445 52.037 0.010 0.000 1.445 140 A CB -1.005 17.998 19.000 0.005 0.000 1.074 140 A HN 0.420 nan 8.150 nan 0.000 0.621 141 A N -0.550 122.278 122.820 0.014 0.000 2.203 141 A HA 0.423 4.743 4.320 -0.000 0.000 0.335 141 A C 0.525 178.117 177.584 0.015 0.000 1.146 141 A CA 0.497 52.541 52.037 0.012 0.000 0.628 141 A CB -1.275 17.727 19.000 0.004 0.000 1.787 141 A HN 2.631 nan 8.150 nan 0.000 0.321 142 G N -0.280 108.538 108.800 0.031 0.000 2.495 142 G HA2 0.878 4.838 3.960 -0.000 0.000 0.294 142 G HA3 0.878 4.838 3.960 -0.000 0.000 0.294 142 G C -0.027 174.918 174.900 0.074 0.000 1.397 142 G CA 0.243 45.368 45.100 0.041 0.000 0.790 142 G HN 2.052 nan 8.290 nan 0.000 0.486 143 G N -0.743 108.116 108.800 0.098 0.000 2.348 143 G HA2 0.515 4.475 3.960 -0.000 0.000 0.312 143 G HA3 0.515 4.475 3.960 -0.000 0.000 0.312 143 G C -0.722 174.341 174.900 0.271 0.000 1.126 143 G CA -0.270 44.912 45.100 0.136 0.000 0.865 143 G HN 0.327 nan 8.290 nan 0.000 0.474 144 E N 2.224 122.532 120.200 0.180 0.000 2.674 144 E HA 0.278 4.628 4.350 -0.000 0.000 0.240 144 E C -1.739 174.893 176.600 0.053 0.000 1.213 144 E CA -1.226 55.233 56.400 0.099 0.000 1.357 144 E CB 0.835 30.512 29.700 -0.039 0.000 1.467 144 E HN 0.361 nan 8.360 nan 0.000 0.448 145 P HA 0.327 nan 4.420 nan 0.000 0.318 145 P C -0.435 176.933 177.300 0.113 0.000 1.309 145 P CA -0.625 62.571 63.100 0.160 0.000 0.736 145 P CB 0.708 32.537 31.700 0.215 0.000 1.440 146 V N -2.380 117.609 119.914 0.125 0.000 3.195 146 V HA 0.194 4.314 4.120 -0.000 0.000 0.311 146 V C -0.606 175.523 176.094 0.058 0.000 1.669 146 V CA -0.717 61.637 62.300 0.091 0.000 0.971 146 V CB 0.295 32.119 31.823 0.002 0.000 1.007 146 V HN 0.451 nan 8.190 nan 0.000 0.485 147 L N 2.433 123.649 121.223 -0.011 0.000 2.237 147 L HA 0.366 4.706 4.340 -0.000 0.000 0.163 147 L C 0.332 177.126 176.870 -0.126 0.000 0.816 147 L CA 0.739 55.507 54.840 -0.119 0.000 1.199 147 L CB -1.020 40.998 42.059 -0.069 0.000 1.458 147 L HN 0.751 nan 8.230 nan 0.000 0.441 148 L N -2.443 118.706 121.223 -0.124 0.000 2.183 148 L HA 0.745 5.085 4.340 -0.000 0.000 0.253 148 L C -0.631 176.207 176.870 -0.054 0.000 1.048 148 L CA -0.651 54.133 54.840 -0.092 0.000 0.890 148 L CB 0.731 42.716 42.059 -0.123 0.000 1.476 148 L HN 0.818 nan 8.230 nan 0.000 0.455 149 E N 0.241 120.415 120.200 -0.043 0.000 2.518 149 E HA 0.768 5.118 4.350 -0.000 0.000 0.240 149 E C -1.135 175.450 176.600 -0.024 0.000 0.996 149 E CA 0.020 56.404 56.400 -0.027 0.000 0.768 149 E CB 0.621 30.309 29.700 -0.019 0.000 1.329 149 E HN 1.158 nan 8.360 nan 0.000 0.408 150 A N 0.000 122.807 122.820 -0.022 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 150 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 150 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486