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 2x9s_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 -1.536 119.687 121.223 -0.000 0.000 2.992 6 L HA 0.583 4.923 4.340 -0.000 0.000 0.252 6 L C -0.131 176.739 176.870 -0.000 0.000 0.983 6 L CA -0.935 53.904 54.840 -0.000 0.000 1.005 6 L CB 1.122 43.181 42.059 -0.000 0.000 1.506 6 L HN -0.105 nan 8.230 nan 0.000 0.414 7 R N 0.494 120.993 120.500 -0.000 0.000 2.070 7 R HA 0.141 4.481 4.340 -0.000 0.000 0.232 7 R C -1.615 174.684 176.300 -0.001 0.000 1.138 7 R CA 1.130 57.230 56.100 -0.000 0.000 0.936 7 R CB -2.151 28.149 30.300 -0.001 0.000 0.839 7 R HN 0.641 nan 8.270 nan 0.000 0.429 8 P HA 0.054 nan 4.420 nan 0.000 0.272 8 P C -0.171 177.128 177.300 -0.001 0.000 1.230 8 P CA -0.143 62.957 63.100 -0.001 0.000 0.788 8 P CB 0.255 31.954 31.700 -0.001 0.000 0.949 9 N N 0.208 118.908 118.700 -0.001 0.000 2.666 9 N HA -0.159 4.581 4.740 -0.000 0.000 0.248 9 N C -1.076 174.434 175.510 -0.001 0.000 1.118 9 N CA 0.961 54.011 53.050 -0.001 0.000 0.722 9 N CB -1.057 37.429 38.487 -0.001 0.000 1.050 9 N HN 0.412 nan 8.380 nan 0.000 0.550 10 P HA 0.107 nan 4.420 nan 0.000 0.236 10 P C 0.969 178.268 177.300 -0.000 0.000 1.177 10 P CA 0.553 63.653 63.100 -0.000 0.000 0.773 10 P CB -0.238 31.462 31.700 -0.000 0.000 0.878 11 G N 1.341 110.140 108.800 -0.001 0.000 3.121 11 G HA2 0.065 4.025 3.960 -0.000 0.000 0.225 11 G HA3 0.065 4.025 3.960 -0.000 0.000 0.225 11 G C 0.344 175.243 174.900 -0.001 0.000 1.199 11 G CA 0.181 45.281 45.100 -0.001 0.000 0.855 11 G HN 0.488 nan 8.290 nan 0.000 0.557 12 A N 1.478 124.297 122.820 -0.001 0.000 2.531 12 A HA 0.317 4.637 4.320 -0.000 0.000 0.236 12 A C 1.050 178.634 177.584 -0.001 0.000 1.062 12 A CA 0.424 52.461 52.037 -0.001 0.000 0.760 12 A CB -0.061 18.939 19.000 -0.001 0.000 0.995 12 A HN 1.061 nan 8.150 nan 0.000 0.501 13 N N 1.425 120.124 118.700 -0.000 0.000 2.448 13 N HA 0.265 5.005 4.740 -0.000 0.000 0.274 13 N C 0.389 175.899 175.510 -0.001 0.000 1.239 13 N CA -0.275 52.775 53.050 -0.001 0.000 0.982 13 N CB 0.716 39.203 38.487 -0.000 0.000 1.199 13 N HN 0.680 nan 8.380 nan 0.000 0.576 14 K N -0.177 120.223 120.400 -0.001 0.000 3.169 14 K HA -0.310 4.010 4.320 -0.000 0.000 0.200 14 K C -0.147 176.452 176.600 -0.001 0.000 0.740 14 K CA 2.000 58.286 56.287 -0.001 0.000 0.792 14 K CB -0.745 31.754 32.500 -0.000 0.000 0.704 14 K HN 0.672 nan 8.250 nan 0.000 0.814 15 R N 1.934 122.434 120.500 -0.001 0.000 2.233 15 R HA 0.150 4.490 4.340 -0.000 0.000 0.334 15 R C 0.894 177.193 176.300 -0.000 0.000 1.037 15 R CA -0.261 55.839 56.100 -0.001 0.000 0.920 15 R CB 1.055 31.355 30.300 0.000 0.000 1.137 15 R HN 0.419 nan 8.270 nan 0.000 0.492 16 R N 1.584 122.083 120.500 -0.001 0.000 2.276 16 R HA 0.134 4.474 4.340 -0.000 0.000 0.195 16 R C 1.005 177.304 176.300 -0.001 0.000 0.908 16 R CA 0.050 56.150 56.100 -0.001 0.000 1.083 16 R CB -0.165 30.134 30.300 -0.001 0.000 1.182 16 R HN 0.420 nan 8.270 nan 0.000 0.608 17 K N 0.404 120.803 120.400 -0.002 0.000 2.963 17 K HA -0.340 3.980 4.320 -0.000 0.000 0.279 17 K C 0.673 177.271 176.600 -0.003 0.000 1.064 17 K CA 1.005 57.291 56.287 -0.003 0.000 0.830 17 K CB -0.414 32.085 32.500 -0.002 0.000 1.217 17 K HN 0.240 nan 8.250 nan 0.000 0.447 18 R N 0.044 120.543 120.500 -0.002 0.000 2.351 18 R HA -0.218 4.122 4.340 -0.000 0.000 0.266 18 R C 0.958 177.257 176.300 -0.002 0.000 1.119 18 R CA 1.849 57.948 56.100 -0.001 0.000 0.985 18 R CB -1.738 28.561 30.300 -0.001 0.000 0.901 18 R HN 0.503 nan 8.270 nan 0.000 0.475 19 V N -0.078 119.834 119.914 -0.004 0.000 2.797 19 V HA 0.007 4.127 4.120 -0.000 0.000 0.264 19 V C 1.340 177.431 176.094 -0.005 0.000 0.949 19 V CA 0.378 62.675 62.300 -0.005 0.000 1.166 19 V CB -0.909 30.910 31.823 -0.008 0.000 0.901 19 V HN 0.288 nan 8.190 nan 0.000 0.464 20 G N 4.521 113.319 108.800 -0.004 0.000 2.441 20 G HA2 0.269 4.229 3.960 -0.000 0.000 0.258 20 G HA3 0.269 4.229 3.960 -0.000 0.000 0.258 20 G C 0.115 175.012 174.900 -0.006 0.000 1.487 20 G CA -0.652 44.447 45.100 -0.003 0.000 1.058 20 G HN 0.865 nan 8.290 nan 0.000 0.552 21 R N -0.351 120.145 120.500 -0.006 0.000 2.435 21 R HA 0.452 4.792 4.340 -0.000 0.000 0.308 21 R C -0.407 175.887 176.300 -0.010 0.000 0.975 21 R CA -0.349 55.744 56.100 -0.012 0.000 0.867 21 R CB 1.107 31.396 30.300 -0.019 0.000 1.171 21 R HN 0.617 nan 8.270 nan 0.000 0.470 22 G N 3.645 112.440 108.800 -0.008 0.000 2.356 22 G HA2 0.528 4.488 3.960 -0.000 0.000 0.322 22 G HA3 0.528 4.488 3.960 -0.000 0.000 0.322 22 G C -2.575 172.321 174.900 -0.006 0.000 1.125 22 G CA -1.195 43.903 45.100 -0.005 0.000 0.885 22 G HN 0.374 nan 8.290 nan 0.000 0.467 23 P HA 0.447 nan 4.420 nan 0.000 0.217 23 P C -0.345 176.956 177.300 0.001 0.000 1.793 23 P CA -0.400 62.698 63.100 -0.004 0.000 1.236 23 P CB 1.525 33.220 31.700 -0.010 0.000 1.614 24 G N 0.990 109.794 108.800 0.005 0.000 2.160 24 G HA2 0.537 4.497 3.960 -0.000 0.000 0.288 24 G HA3 0.537 4.497 3.960 -0.000 0.000 0.288 24 G C -1.078 173.830 174.900 0.013 0.000 1.335 24 G CA -0.529 44.575 45.100 0.007 0.000 1.249 24 G HN 0.526 nan 8.290 nan 0.000 0.614 25 S N -0.271 115.438 115.700 0.015 0.000 2.843 25 S HA 0.395 4.865 4.470 -0.000 0.000 0.275 25 S C 1.129 175.744 174.600 0.025 0.000 0.814 25 S CA 0.319 58.533 58.200 0.024 0.000 0.912 25 S CB 0.255 63.478 63.200 0.038 0.000 1.150 25 S HN 1.873 nan 8.310 nan 0.000 0.502 26 G N 0.717 109.531 108.800 0.023 0.000 2.505 26 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.220 26 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.220 26 G C 0.527 175.427 174.900 -0.001 0.000 1.145 26 G CA 1.420 46.522 45.100 0.003 0.000 0.761 26 G HN 1.064 nan 8.290 nan 0.000 0.571 27 H N -0.721 118.345 119.070 -0.007 0.000 2.597 27 H HA 0.495 5.051 4.556 -0.000 0.000 0.303 27 H C 0.871 176.192 175.328 -0.013 0.000 1.057 27 H CA 0.264 56.307 56.048 -0.009 0.000 1.261 27 H CB 0.806 30.563 29.762 -0.008 0.000 1.397 27 H HN 0.361 nan 8.280 nan 0.000 0.461 28 G N 3.857 112.785 108.800 0.215 0.000 2.130 28 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.222 28 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.222 28 G C -0.935 173.985 174.900 0.034 0.000 1.694 28 G CA -0.560 44.617 45.100 0.130 0.000 1.432 28 G HN 0.448 nan 8.290 nan 0.000 0.476 29 K N 2.540 122.948 120.400 0.013 0.000 2.877 29 K HA 0.593 4.913 4.320 -0.000 0.000 0.176 29 K C 0.225 176.821 176.600 -0.006 0.000 1.075 29 K CA 0.166 56.445 56.287 -0.013 0.000 0.939 29 K CB 1.049 33.529 32.500 -0.033 0.000 1.237 29 K HN 0.618 nan 8.250 nan 0.000 0.607 30 T N -0.855 113.696 114.554 -0.005 0.000 2.801 30 T HA 0.462 4.812 4.350 -0.000 0.000 0.324 30 T C 1.547 176.246 174.700 -0.002 0.000 1.088 30 T CA -0.312 61.786 62.100 -0.003 0.000 0.975 30 T CB 0.458 69.320 68.868 -0.009 0.000 1.316 30 T HN 0.371 nan 8.240 nan 0.000 0.533 31 A N 1.261 124.080 122.820 -0.002 0.000 3.507 31 A HA -0.381 3.939 4.320 -0.000 0.000 0.316 31 A C 2.324 179.911 177.584 0.005 0.000 1.741 31 A CA 4.324 56.361 52.037 0.001 0.000 0.982 31 A CB -2.603 16.396 19.000 -0.001 0.000 0.914 31 A HN 1.428 nan 8.150 nan 0.000 0.394 32 T N -2.687 111.872 114.554 0.008 0.000 2.653 32 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 32 T C 1.028 175.740 174.700 0.021 0.000 1.037 32 T CA 2.504 64.614 62.100 0.016 0.000 1.159 32 T CB -0.293 68.588 68.868 0.022 0.000 0.859 32 T HN 1.907 nan 8.240 nan 0.000 0.449 33 R N 0.102 120.610 120.500 0.014 0.000 1.446 33 R HA 0.108 4.448 4.340 -0.000 0.000 0.411 33 R C 0.543 176.843 176.300 -0.001 0.000 1.156 33 R CA 0.800 56.905 56.100 0.008 0.000 0.606 33 R CB -1.627 28.683 30.300 0.017 0.000 2.378 33 R HN 1.061 nan 8.270 nan 0.000 0.500 34 G N 3.935 112.705 108.800 -0.050 0.000 2.263 34 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.266 34 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.266 34 G C -0.032 174.708 174.900 -0.266 0.000 0.817 34 G CA 1.661 46.663 45.100 -0.163 0.000 1.111 34 G HN 1.032 nan 8.290 nan 0.000 0.445 35 H N -1.834 117.240 119.070 0.007 0.000 2.988 35 H HA 0.023 4.579 4.556 -0.000 0.000 0.206 35 H C 0.637 175.968 175.328 0.004 0.000 1.230 35 H CA -0.011 56.041 56.048 0.006 0.000 1.190 35 H CB -0.521 29.245 29.762 0.006 0.000 1.799 35 H HN 0.699 nan 8.280 nan 0.000 0.352 36 K N -1.443 119.050 120.400 0.154 0.000 1.112 36 K HA 0.021 4.341 4.320 -0.000 0.000 0.821 36 K C 0.632 177.263 176.600 0.051 0.000 2.067 36 K CA 1.041 57.370 56.287 0.069 0.000 1.411 36 K CB -1.581 30.956 32.500 0.063 0.000 2.656 36 K HN 1.455 nan 8.250 nan 0.000 0.237 37 G N 0.059 108.877 108.800 0.030 0.000 2.834 37 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.217 37 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.217 37 G C 0.235 175.143 174.900 0.013 0.000 0.974 37 G CA 0.685 45.798 45.100 0.021 0.000 0.826 37 G HN 0.704 nan 8.290 nan 0.000 0.584 38 Q N -1.187 118.619 119.800 0.010 0.000 1.981 38 Q HA 0.745 5.085 4.340 -0.000 0.000 0.157 38 Q C -0.130 175.871 176.000 0.003 0.000 0.503 38 Q CA -0.275 55.531 55.803 0.004 0.000 0.695 38 Q CB 0.998 29.737 28.738 0.001 0.000 1.038 38 Q HN 0.011 nan 8.270 nan 0.000 0.388 39 K N -0.451 119.949 120.400 0.001 0.000 2.738 39 K HA 0.130 4.450 4.320 -0.000 0.000 0.278 39 K C -1.487 175.110 176.600 -0.005 0.000 1.069 39 K CA 0.603 56.889 56.287 -0.001 0.000 0.942 39 K CB 1.516 34.015 32.500 -0.003 0.000 1.381 39 K HN 0.516 nan 8.250 nan 0.000 0.399 40 S N 1.938 117.635 115.700 -0.005 0.000 3.717 40 S HA -0.086 4.384 4.470 -0.000 0.000 0.289 40 S C -1.162 173.434 174.600 -0.006 0.000 1.198 40 S CA 0.558 58.753 58.200 -0.008 0.000 0.801 40 S CB -0.465 62.727 63.200 -0.012 0.000 0.942 40 S HN 0.465 nan 8.310 nan 0.000 0.602 41 R N 1.141 121.640 120.500 -0.001 0.000 2.607 41 R HA 0.560 4.900 4.340 -0.000 0.000 0.278 41 R C 0.368 176.672 176.300 0.007 0.000 1.637 41 R CA 0.201 56.304 56.100 0.006 0.000 1.325 41 R CB 0.603 30.910 30.300 0.011 0.000 1.211 41 R HN 0.371 nan 8.270 nan 0.000 0.565 42 S N -1.504 114.199 115.700 0.005 0.000 3.798 42 S HA 0.129 4.599 4.470 -0.000 0.000 0.227 42 S C 1.113 175.715 174.600 0.005 0.000 1.126 42 S CA 0.282 58.485 58.200 0.005 0.000 1.030 42 S CB 0.707 63.907 63.200 0.001 0.000 1.189 42 S HN 0.463 nan 8.310 nan 0.000 0.464 43 G N 0.553 109.354 108.800 0.002 0.000 3.430 43 G HA2 0.608 4.568 3.960 -0.000 0.000 0.222 43 G HA3 0.608 4.568 3.960 -0.000 0.000 0.222 43 G C 0.432 175.333 174.900 0.002 0.000 1.102 43 G CA 0.415 45.516 45.100 0.002 0.000 0.927 43 G HN 1.289 nan 8.290 nan 0.000 0.597 44 G N -0.786 108.014 108.800 -0.000 0.000 2.361 44 G HA2 0.226 4.186 3.960 -0.000 0.000 0.331 44 G HA3 0.226 4.186 3.960 -0.000 0.000 0.331 44 G C -1.031 173.865 174.900 -0.007 0.000 1.324 44 G CA -0.600 44.500 45.100 0.000 0.000 0.984 44 G HN 0.336 nan 8.290 nan 0.000 0.586 45 L N -1.007 120.214 121.223 -0.003 0.000 2.755 45 L HA 0.645 4.985 4.340 -0.000 0.000 0.243 45 L C 1.683 178.548 176.870 -0.009 0.000 1.579 45 L CA -0.807 54.028 54.840 -0.008 0.000 1.669 45 L CB 1.072 43.132 42.059 0.001 0.000 2.294 45 L HN 0.686 nan 8.230 nan 0.000 0.588 46 K N -1.145 119.256 120.400 0.002 0.000 2.380 46 K HA 0.146 4.466 4.320 -0.000 0.000 0.198 46 K C -0.360 176.342 176.600 0.169 0.000 1.070 46 K CA 0.154 56.447 56.287 0.010 0.000 1.040 46 K CB 0.847 33.259 32.500 -0.146 0.000 0.903 46 K HN 0.473 nan 8.250 nan 0.000 0.549 47 D N -1.705 118.775 120.400 0.132 0.000 1.952 47 D HA -0.041 4.599 4.640 -0.000 0.000 0.047 47 D C -1.562 174.780 176.300 0.069 0.000 1.444 47 D CA 0.045 54.125 54.000 0.133 0.000 0.875 47 D CB -0.429 40.490 40.800 0.199 0.000 3.060 47 D HN -0.069 nan 8.370 nan 0.000 0.193 48 P HA 0.151 nan 4.420 nan 0.000 0.215 48 P C 1.002 178.337 177.300 0.059 0.000 1.157 48 P CA 0.605 63.750 63.100 0.076 0.000 0.869 48 P CB 1.085 32.812 31.700 0.044 0.000 0.781 49 R N -0.081 120.433 120.500 0.023 0.000 3.578 49 R HA -0.310 4.030 4.340 -0.000 0.000 0.449 49 R C 2.415 178.700 176.300 -0.025 0.000 0.525 49 R CA 3.215 59.310 56.100 -0.007 0.000 0.417 49 R CB -1.422 28.865 30.300 -0.021 0.000 0.599 49 R HN 0.400 nan 8.270 nan 0.000 0.268 50 R N -0.368 120.089 120.500 -0.072 0.000 2.056 50 R HA 0.132 4.472 4.340 -0.000 0.000 0.215 50 R C 1.073 177.347 176.300 -0.043 0.000 1.205 50 R CA 0.123 56.149 56.100 -0.124 0.000 1.020 50 R CB -0.640 29.486 30.300 -0.289 0.000 0.911 50 R HN 0.035 nan 8.270 nan 0.000 0.451 51 F N 2.660 122.607 119.950 -0.003 0.000 2.696 51 F HA -0.041 4.486 4.527 -0.000 0.000 0.319 51 F C 0.734 176.531 175.800 -0.004 0.000 1.218 51 F CA 0.729 58.726 58.000 -0.004 0.000 1.369 51 F CB -0.062 38.936 39.000 -0.004 0.000 1.111 51 F HN 0.229 nan 8.300 nan 0.000 0.615 52 E N -0.517 119.855 120.200 0.287 0.000 8.669 52 E HA -0.049 4.301 4.350 -0.000 0.000 0.467 52 E C 0.595 177.238 176.600 0.072 0.000 1.136 52 E CA 1.299 57.768 56.400 0.116 0.000 1.973 52 E CB -1.232 28.505 29.700 0.061 0.000 1.007 52 E HN 0.935 nan 8.360 nan 0.000 0.345 53 G N -0.400 108.424 108.800 0.039 0.000 4.020 53 G HA2 0.324 4.284 3.960 -0.000 0.000 0.195 53 G HA3 0.324 4.284 3.960 -0.000 0.000 0.195 53 G C 0.819 175.727 174.900 0.015 0.000 1.819 53 G CA 0.796 45.910 45.100 0.024 0.000 1.109 53 G HN 1.742 nan 8.290 nan 0.000 0.385 54 G N -0.043 108.771 108.800 0.023 0.000 2.183 54 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.168 54 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.168 54 G C 0.552 175.464 174.900 0.020 0.000 1.008 54 G CA 1.269 46.376 45.100 0.012 0.000 0.677 54 G HN 0.715 nan 8.290 nan 0.000 0.498 55 R N 0.126 120.642 120.500 0.028 0.000 0.931 55 R HA 0.565 4.905 4.340 -0.000 0.000 0.071 55 R C 1.303 177.622 176.300 0.032 0.000 0.967 55 R CA 0.793 56.909 56.100 0.025 0.000 2.105 55 R CB -0.030 30.284 30.300 0.023 0.000 0.777 55 R HN 0.156 nan 8.270 nan 0.000 0.745 56 S N -0.675 115.044 115.700 0.031 0.000 2.847 56 S HA 0.066 4.536 4.470 -0.000 0.000 0.254 56 S C 0.249 174.867 174.600 0.029 0.000 1.039 56 S CA 0.305 58.523 58.200 0.030 0.000 1.113 56 S CB 0.877 64.088 63.200 0.019 0.000 1.092 56 S HN 0.869 nan 8.310 nan 0.000 0.620 57 T N 0.675 115.250 114.554 0.035 0.000 13.621 57 T HA -0.331 4.019 4.350 -0.000 0.000 0.419 57 T C 0.481 175.189 174.700 0.013 0.000 1.441 57 T CA 2.084 64.202 62.100 0.029 0.000 2.349 57 T CB -1.595 67.290 68.868 0.030 0.000 2.788 57 T HN 0.497 nan 8.240 nan 0.000 0.506 58 T N 0.698 115.254 114.554 0.005 0.000 4.735 58 T HA 0.457 4.807 4.350 -0.000 0.000 0.194 58 T C -0.135 174.559 174.700 -0.009 0.000 0.865 58 T CA 0.148 62.247 62.100 -0.002 0.000 1.303 58 T CB 0.045 68.910 68.868 -0.004 0.000 0.775 58 T HN 0.662 nan 8.240 nan 0.000 0.532 59 L N 1.050 122.269 121.223 -0.006 0.000 2.910 59 L HA 0.511 4.851 4.340 -0.000 0.000 0.252 59 L C 1.650 178.518 176.870 -0.004 0.000 1.195 59 L CA 0.145 54.979 54.840 -0.010 0.000 1.003 59 L CB -0.043 42.010 42.059 -0.010 0.000 1.328 59 L HN 0.400 nan 8.230 nan 0.000 0.540 60 M N -0.400 119.199 119.600 -0.001 0.000 2.388 60 M HA 0.063 4.543 4.480 -0.000 0.000 0.265 60 M C 0.417 176.716 176.300 -0.001 0.000 1.088 60 M CA 0.296 55.596 55.300 0.001 0.000 1.134 60 M CB -0.047 32.554 32.600 0.002 0.000 1.384 60 M HN 0.211 nan 8.290 nan 0.000 0.447 61 R N 2.571 123.068 120.500 -0.004 0.000 2.570 61 R HA 0.268 4.608 4.340 -0.000 0.000 0.277 61 R C -0.151 176.146 176.300 -0.005 0.000 1.039 61 R CA 0.061 56.158 56.100 -0.005 0.000 1.065 61 R CB -0.602 29.693 30.300 -0.007 0.000 0.964 61 R HN 0.288 nan 8.270 nan 0.000 0.428 62 L N 0.336 121.557 121.223 -0.004 0.000 2.379 62 L HA 0.685 5.025 4.340 -0.000 0.000 0.269 62 L C -1.745 175.122 176.870 -0.004 0.000 1.084 62 L CA -2.002 52.836 54.840 -0.004 0.000 0.802 62 L CB 1.103 43.161 42.059 -0.002 0.000 1.175 62 L HN 0.593 nan 8.230 nan 0.000 0.448 63 P HA 0.203 nan 4.420 nan 0.000 0.220 63 P C -0.127 177.171 177.300 -0.003 0.000 1.828 63 P CA -0.498 62.599 63.100 -0.005 0.000 1.159 63 P CB 1.132 32.828 31.700 -0.006 0.000 1.758 64 K N 2.969 123.368 120.400 -0.003 0.000 2.504 64 K HA -0.089 4.231 4.320 -0.000 0.000 0.195 64 K C 0.725 177.325 176.600 -0.001 0.000 1.036 64 K CA 0.212 56.498 56.287 -0.001 0.000 0.984 64 K CB 0.035 32.534 32.500 -0.001 0.000 0.788 64 K HN 0.234 nan 8.250 nan 0.000 0.488 65 R N 1.620 122.119 120.500 -0.002 0.000 4.113 65 R HA 0.061 4.401 4.340 -0.000 0.000 0.179 65 R C 0.075 176.374 176.300 -0.002 0.000 1.781 65 R CA -0.004 56.095 56.100 -0.002 0.000 1.402 65 R CB -0.716 29.582 30.300 -0.003 0.000 1.375 65 R HN 0.253 nan 8.270 nan 0.000 0.786 66 G N 1.245 110.044 108.800 -0.001 0.000 2.621 66 G HA2 0.246 4.206 3.960 -0.000 0.000 0.271 66 G HA3 0.246 4.206 3.960 -0.000 0.000 0.271 66 G C -0.049 174.850 174.900 -0.000 0.000 1.236 66 G CA -0.450 44.650 45.100 -0.001 0.000 0.958 66 G HN 0.689 nan 8.290 nan 0.000 0.512 67 M N -0.682 118.918 119.600 -0.000 0.000 3.222 67 M HA -0.160 4.320 4.480 -0.000 0.000 0.177 67 M C 1.025 177.324 176.300 -0.001 0.000 1.266 67 M CA 0.235 55.535 55.300 0.000 0.000 0.823 67 M CB -1.225 31.376 32.600 0.002 0.000 1.324 67 M HN 0.791 nan 8.290 nan 0.000 0.680 68 Q N 0.626 120.424 119.800 -0.002 0.000 2.049 68 Q HA 0.394 4.734 4.340 -0.000 0.000 0.198 68 Q C 1.072 177.070 176.000 -0.003 0.000 0.971 68 Q CA 0.955 56.756 55.803 -0.003 0.000 0.833 68 Q CB 0.426 29.162 28.738 -0.004 0.000 0.896 68 Q HN 0.924 nan 8.270 nan 0.000 0.434 69 G N 0.280 109.078 108.800 -0.003 0.000 2.306 69 G HA2 0.024 3.984 3.960 -0.000 0.000 0.340 69 G HA3 0.024 3.984 3.960 -0.000 0.000 0.340 69 G C -1.722 173.176 174.900 -0.003 0.000 1.630 69 G CA -0.940 44.158 45.100 -0.003 0.000 0.937 69 G HN -0.000 nan 8.290 nan 0.000 0.693 70 Q N -0.272 119.526 119.800 -0.003 0.000 2.249 70 Q HA 0.608 4.948 4.340 -0.000 0.000 0.226 70 Q C 1.548 177.545 176.000 -0.004 0.000 0.983 70 Q CA 0.254 56.055 55.803 -0.003 0.000 0.930 70 Q CB 1.751 30.487 28.738 -0.003 0.000 1.193 70 Q HN 1.180 nan 8.270 nan 0.000 0.508 71 V N 2.590 122.501 119.914 -0.004 0.000 2.332 71 V HA -0.148 3.972 4.120 -0.000 0.000 0.248 71 V C -1.063 175.027 176.094 -0.006 0.000 1.055 71 V CA 1.760 64.057 62.300 -0.005 0.000 1.038 71 V CB -1.032 30.788 31.823 -0.004 0.000 0.651 71 V HN 0.886 nan 8.190 nan 0.000 0.450 72 P HA 0.130 nan 4.420 nan 0.000 0.220 72 P C 0.623 177.917 177.300 -0.009 0.000 1.144 72 P CA 1.594 64.689 63.100 -0.007 0.000 0.800 72 P CB -0.418 31.278 31.700 -0.007 0.000 0.772 73 G N -0.565 108.230 108.800 -0.009 0.000 2.384 73 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.668 73 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.668 73 G C -1.129 173.764 174.900 -0.011 0.000 1.280 73 G CA -0.497 44.596 45.100 -0.011 0.000 0.992 73 G HN 0.373 nan 8.290 nan 0.000 0.512 74 E N -0.919 119.274 120.200 -0.013 0.000 2.408 74 E HA 0.480 4.830 4.350 -0.000 0.000 0.259 74 E C -0.253 176.338 176.600 -0.015 0.000 1.110 74 E CA -0.510 55.882 56.400 -0.012 0.000 0.929 74 E CB 0.896 30.587 29.700 -0.014 0.000 0.971 74 E HN 0.433 nan 8.360 nan 0.000 0.438 75 I N 2.033 122.596 120.570 -0.012 0.000 2.371 75 I HA 0.075 4.245 4.170 -0.000 0.000 0.290 75 I C 0.158 176.263 176.117 -0.020 0.000 1.028 75 I CA -0.512 60.780 61.300 -0.013 0.000 1.345 75 I CB 1.042 39.039 38.000 -0.006 0.000 1.407 75 I HN 0.470 nan 8.210 nan 0.000 0.501 76 K N 7.545 127.927 120.400 -0.029 0.000 2.351 76 K HA 0.195 4.515 4.320 -0.000 0.000 0.287 76 K C -0.290 176.288 176.600 -0.038 0.000 1.068 76 K CA 0.159 56.418 56.287 -0.046 0.000 0.998 76 K CB 0.026 32.493 32.500 -0.055 0.000 0.968 76 K HN 0.664 nan 8.250 nan 0.000 0.464 77 R N 3.731 124.209 120.500 -0.036 0.000 2.698 77 R HA 0.543 4.883 4.340 -0.000 0.000 0.275 77 R C -2.572 173.722 176.300 -0.010 0.000 1.001 77 R CA -1.761 54.332 56.100 -0.012 0.000 0.896 77 R CB 0.863 31.171 30.300 0.012 0.000 1.218 77 R HN 0.314 nan 8.270 nan 0.000 0.462 78 P HA 0.034 nan 4.420 nan 0.000 0.261 78 P C -1.114 176.191 177.300 0.008 0.000 1.203 78 P CA -0.033 63.144 63.100 0.129 0.000 0.767 78 P CB 0.477 32.235 31.700 0.098 0.000 0.785 79 R N 2.634 123.193 120.500 0.099 0.000 2.368 79 R HA 0.532 4.872 4.340 -0.000 0.000 0.302 79 R C -0.670 175.553 176.300 -0.127 0.000 1.002 79 R CA -0.800 55.312 56.100 0.020 0.000 0.929 79 R CB 0.508 30.843 30.300 0.059 0.000 1.073 79 R HN 0.274 nan 8.270 nan 0.000 0.464 80 Y N 0.839 121.145 120.300 0.009 0.000 2.387 80 Y HA 0.238 4.788 4.550 -0.000 0.000 0.330 80 Y C 0.190 176.078 175.900 -0.019 0.000 1.133 80 Y CA -0.420 57.655 58.100 -0.041 0.000 1.152 80 Y CB 2.041 40.474 38.460 -0.044 0.000 1.215 80 Y HN 0.585 nan 8.280 nan 0.000 0.466 81 Q N 1.905 121.788 119.800 0.139 0.000 2.321 81 Q HA 0.558 4.898 4.340 -0.000 0.000 0.270 81 Q C -0.210 175.826 176.000 0.060 0.000 1.032 81 Q CA -0.737 55.114 55.803 0.080 0.000 0.784 81 Q CB 1.538 30.306 28.738 0.050 0.000 1.264 81 Q HN 0.935 nan 8.270 nan 0.000 0.448 82 G N 1.054 109.876 108.800 0.037 0.000 2.611 82 G HA2 0.438 4.398 3.960 -0.000 0.000 0.273 82 G HA3 0.438 4.398 3.960 -0.000 0.000 0.273 82 G C -0.820 174.082 174.900 0.003 0.000 1.305 82 G CA 0.010 45.115 45.100 0.008 0.000 1.010 82 G HN 0.927 nan 8.290 nan 0.000 0.509 83 V N 0.039 119.947 119.914 -0.011 0.000 3.230 83 V HA 0.166 4.286 4.120 -0.000 0.000 0.243 83 V C -0.467 175.614 176.094 -0.022 0.000 1.532 83 V CA -0.945 61.349 62.300 -0.010 0.000 0.923 83 V CB 0.008 31.829 31.823 -0.004 0.000 1.098 83 V HN 0.931 nan 8.190 nan 0.000 0.491 84 N N 4.426 123.116 118.700 -0.017 0.000 2.326 84 N HA 0.308 5.048 4.740 -0.000 0.000 0.239 84 N C 1.125 176.618 175.510 -0.029 0.000 1.301 84 N CA 0.149 53.188 53.050 -0.019 0.000 0.909 84 N CB 1.131 39.610 38.487 -0.014 0.000 1.156 84 N HN 0.685 nan 8.380 nan 0.000 0.462 85 L N 1.410 122.618 121.223 -0.025 0.000 2.017 85 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 85 L C 2.228 179.062 176.870 -0.060 0.000 1.073 85 L CA 1.383 56.200 54.840 -0.038 0.000 0.745 85 L CB -0.445 41.601 42.059 -0.021 0.000 0.894 85 L HN 0.545 nan 8.230 nan 0.000 0.432 86 K N 0.138 120.512 120.400 -0.043 0.000 2.148 86 K HA -0.271 4.049 4.320 -0.000 0.000 0.213 86 K C 1.574 178.136 176.600 -0.064 0.000 1.050 86 K CA 2.081 58.341 56.287 -0.044 0.000 0.932 86 K CB -0.479 32.005 32.500 -0.027 0.000 0.717 86 K HN 0.452 nan 8.250 nan 0.000 0.462 87 D N 0.791 121.152 120.400 -0.065 0.000 2.096 87 D HA -0.136 4.504 4.640 -0.000 0.000 0.200 87 D C 2.004 178.191 176.300 -0.189 0.000 0.980 87 D CA 1.008 54.960 54.000 -0.080 0.000 0.860 87 D CB -0.553 40.221 40.800 -0.044 0.000 1.005 87 D HN -0.044 nan 8.370 nan 0.000 0.449 88 L N 1.634 122.711 121.223 -0.243 0.000 2.195 88 L HA -0.329 4.011 4.340 -0.000 0.000 0.225 88 L C 2.561 179.087 176.870 -0.573 0.000 1.096 88 L CA 2.067 56.624 54.840 -0.471 0.000 0.814 88 L CB -1.324 40.578 42.059 -0.262 0.000 0.901 88 L HN 0.084 nan 8.230 nan 0.000 0.446 89 A N -0.798 121.843 122.820 -0.299 0.000 1.944 89 A HA -0.416 3.904 4.320 -0.000 0.000 0.222 89 A C 2.424 179.858 177.584 -0.250 0.000 1.237 89 A CA 2.631 54.540 52.037 -0.214 0.000 0.668 89 A CB -0.816 18.112 19.000 -0.119 0.000 0.830 89 A HN 0.496 nan 8.150 nan 0.000 0.471 90 R N -0.830 119.502 120.500 -0.280 0.000 2.190 90 R HA -0.226 4.114 4.340 -0.000 0.000 0.255 90 R C -0.057 176.247 176.300 0.006 0.000 1.143 90 R CA 2.061 58.085 56.100 -0.126 0.000 0.965 90 R CB -0.388 29.895 30.300 -0.028 0.000 0.889 90 R HN 0.669 nan 8.270 nan 0.000 0.448 91 F N -1.572 118.382 119.950 0.007 0.000 2.588 91 F HA 0.569 5.096 4.527 -0.000 0.000 0.314 91 F C -0.298 175.507 175.800 0.008 0.000 1.069 91 F CA -1.693 56.311 58.000 0.007 0.000 0.931 91 F CB 1.182 40.186 39.000 0.006 0.000 1.260 91 F HN -0.229 nan 8.300 nan 0.000 0.465 92 E N 0.455 120.778 120.200 0.205 0.000 2.302 92 E HA 0.740 5.090 4.350 -0.000 0.000 0.255 92 E C 0.499 177.187 176.600 0.147 0.000 1.099 92 E CA 0.310 56.781 56.400 0.119 0.000 0.929 92 E CB 1.345 31.089 29.700 0.072 0.000 1.203 92 E HN 1.179 nan 8.360 nan 0.000 0.459 93 G N 0.879 109.735 108.800 0.094 0.000 2.484 93 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.225 93 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.225 93 G C -0.841 174.113 174.900 0.090 0.000 1.250 93 G CA -0.008 45.141 45.100 0.081 0.000 0.926 93 G HN 0.657 nan 8.290 nan 0.000 0.581 94 E N -0.009 120.242 120.200 0.085 0.000 2.114 94 E HA 0.506 4.856 4.350 -0.000 0.000 0.266 94 E C 0.475 177.144 176.600 0.115 0.000 0.896 94 E CA -0.509 55.941 56.400 0.084 0.000 0.750 94 E CB 1.338 31.069 29.700 0.052 0.000 1.121 94 E HN 1.275 nan 8.360 nan 0.000 0.413 95 V N 2.820 122.829 119.914 0.160 0.000 2.649 95 V HA 0.696 4.816 4.120 -0.000 0.000 0.292 95 V C -0.203 175.964 176.094 0.121 0.000 1.055 95 V CA 0.408 62.841 62.300 0.221 0.000 1.023 95 V CB 1.150 33.151 31.823 0.296 0.000 0.992 95 V HN 0.774 nan 8.190 nan 0.000 0.480 96 T N 2.377 116.987 114.554 0.094 0.000 2.792 96 T HA 0.694 5.044 4.350 -0.000 0.000 0.303 96 T C -3.137 171.583 174.700 0.033 0.000 1.310 96 T CA -1.738 60.384 62.100 0.038 0.000 1.007 96 T CB 1.645 70.523 68.868 0.016 0.000 1.335 96 T HN 0.564 nan 8.240 nan 0.000 0.504 97 P HA 0.358 nan 4.420 nan 0.000 0.275 97 P C 0.610 177.925 177.300 0.026 0.000 1.270 97 P CA 0.427 63.546 63.100 0.032 0.000 0.791 97 P CB 0.299 32.031 31.700 0.053 0.000 1.089 98 E N -1.039 119.178 120.200 0.029 0.000 4.908 98 E HA -0.276 4.074 4.350 -0.000 0.000 0.164 98 E C 0.920 177.514 176.600 -0.010 0.000 1.196 98 E CA 1.901 58.310 56.400 0.014 0.000 2.347 98 E CB -2.143 27.565 29.700 0.014 0.000 1.786 98 E HN 0.315 nan 8.360 nan 0.000 0.456 99 L N 0.251 121.461 121.223 -0.021 0.000 2.217 99 L HA 0.113 4.453 4.340 -0.000 0.000 0.211 99 L C 2.254 179.076 176.870 -0.080 0.000 1.107 99 L CA 1.245 56.039 54.840 -0.076 0.000 0.783 99 L CB -0.102 41.910 42.059 -0.079 0.000 0.919 99 L HN 0.409 nan 8.230 nan 0.000 0.442 100 L N -1.157 120.073 121.223 0.012 0.000 2.249 100 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 100 L C 2.482 179.380 176.870 0.047 0.000 1.090 100 L CA 0.802 55.687 54.840 0.075 0.000 0.802 100 L CB -0.165 41.962 42.059 0.114 0.000 0.947 100 L HN 0.282 nan 8.230 nan 0.000 0.453 101 V N -1.681 118.248 119.914 0.026 0.000 2.323 101 V HA -0.146 3.974 4.120 -0.000 0.000 0.244 101 V C 1.966 178.063 176.094 0.006 0.000 1.041 101 V CA 0.901 63.214 62.300 0.023 0.000 1.025 101 V CB -0.707 31.130 31.823 0.023 0.000 0.656 101 V HN 0.358 nan 8.190 nan 0.000 0.451 102 R N 0.876 121.366 120.500 -0.015 0.000 4.160 102 R HA 0.445 4.785 4.340 -0.000 0.000 0.216 102 R C 0.424 176.693 176.300 -0.053 0.000 2.009 102 R CA 0.695 56.775 56.100 -0.033 0.000 1.664 102 R CB -0.521 29.752 30.300 -0.047 0.000 1.216 102 R HN 0.776 nan 8.270 nan 0.000 0.648 103 A N -1.634 121.173 122.820 -0.022 0.000 1.775 103 A HA 0.346 4.666 4.320 -0.000 0.000 0.152 103 A C 0.727 178.334 177.584 0.039 0.000 1.560 103 A CA 0.093 52.125 52.037 -0.007 0.000 2.842 103 A CB -0.530 18.451 19.000 -0.032 0.000 3.010 103 A HN 0.380 nan 8.150 nan 0.000 1.290 104 G N 0.086 108.934 108.800 0.080 0.000 2.606 104 G HA2 0.482 4.442 3.960 -0.000 0.000 0.213 104 G HA3 0.482 4.442 3.960 -0.000 0.000 0.213 104 G C 0.397 175.330 174.900 0.056 0.000 2.020 104 G CA 0.357 45.501 45.100 0.073 0.000 0.814 104 G HN 0.480 nan 8.290 nan 0.000 0.685 105 L N -0.479 120.781 121.223 0.062 0.000 2.464 105 L HA 0.558 4.898 4.340 -0.000 0.000 0.224 105 L C 1.246 178.144 176.870 0.047 0.000 1.219 105 L CA 0.093 54.961 54.840 0.047 0.000 0.831 105 L CB 0.366 42.450 42.059 0.042 0.000 1.284 105 L HN 0.409 nan 8.230 nan 0.000 0.522 106 L N -1.136 120.111 121.223 0.040 0.000 3.965 106 L HA -0.305 4.035 4.340 -0.000 0.000 0.054 106 L C 0.039 176.932 176.870 0.038 0.000 4.217 106 L CA 2.001 56.866 54.840 0.041 0.000 0.722 106 L CB -1.200 40.886 42.059 0.045 0.000 3.465 106 L HN 0.929 nan 8.230 nan 0.000 0.992 107 K N 0.644 121.065 120.400 0.036 0.000 5.169 107 K HA -0.303 4.017 4.320 -0.000 0.000 0.333 107 K C 0.493 177.114 176.600 0.034 0.000 0.752 107 K CA 0.977 57.282 56.287 0.030 0.000 0.945 107 K CB -1.089 31.424 32.500 0.023 0.000 1.981 107 K HN 0.617 nan 8.250 nan 0.000 0.368 108 K N -0.189 120.237 120.400 0.043 0.000 3.548 108 K HA -0.257 4.063 4.320 -0.000 0.000 0.303 108 K C 1.571 178.216 176.600 0.074 0.000 1.234 108 K CA 1.948 58.267 56.287 0.054 0.000 1.024 108 K CB -1.988 30.529 32.500 0.027 0.000 1.306 108 K HN 0.881 nan 8.250 nan 0.000 0.423 109 G N -0.196 108.641 108.800 0.062 0.000 2.591 109 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 109 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 109 G C 0.139 175.115 174.900 0.128 0.000 1.113 109 G CA 0.922 46.063 45.100 0.068 0.000 0.740 109 G HN 0.469 nan 8.290 nan 0.000 0.569 110 Y N -1.458 118.803 120.300 -0.065 0.000 2.526 110 Y HA -0.258 4.292 4.550 -0.000 0.000 0.022 110 Y C 0.576 176.370 175.900 -0.178 0.000 1.721 110 Y CA 0.016 58.039 58.100 -0.128 0.000 1.405 110 Y CB -0.473 37.893 38.460 -0.157 0.000 2.052 110 Y HN 0.611 nan 8.280 nan 0.000 0.257 111 R N 1.615 121.604 120.500 -0.850 0.000 2.002 111 R HA -0.151 4.189 4.340 -0.000 0.000 0.346 111 R C -0.669 175.562 176.300 -0.114 0.000 1.193 111 R CA 0.607 56.224 56.100 -0.805 0.000 1.111 111 R CB -0.452 29.082 30.300 -1.277 0.000 3.159 111 R HN 0.563 nan 8.270 nan 0.000 0.494 112 L N 3.216 124.566 121.223 0.211 0.000 2.380 112 L HA 0.302 4.642 4.340 -0.000 0.000 0.273 112 L C 0.183 177.114 176.870 0.102 0.000 1.138 112 L CA 0.630 55.553 54.840 0.139 0.000 0.832 112 L CB 1.080 43.191 42.059 0.085 0.000 1.124 112 L HN 0.624 nan 8.230 nan 0.000 0.454 113 K N 5.785 126.186 120.400 0.000 0.000 2.705 113 K HA 0.269 4.589 4.320 -0.000 0.000 0.238 113 K C -0.646 175.855 176.600 -0.166 0.000 0.996 113 K CA -0.664 55.557 56.287 -0.110 0.000 1.007 113 K CB 1.074 33.543 32.500 -0.051 0.000 1.206 113 K HN 0.557 nan 8.250 nan 0.000 0.488 114 I N 5.431 125.812 120.570 -0.315 0.000 2.882 114 I HA 0.335 4.505 4.170 -0.000 0.000 0.286 114 I C -0.568 175.476 176.117 -0.121 0.000 1.139 114 I CA 0.345 61.520 61.300 -0.208 0.000 1.379 114 I CB 0.434 38.288 38.000 -0.244 0.000 1.410 114 I HN 0.773 nan 8.210 nan 0.000 0.594 115 L N 3.151 124.354 121.223 -0.034 0.000 2.697 115 L HA 0.618 4.958 4.340 -0.000 0.000 0.311 115 L C 0.447 177.321 176.870 0.007 0.000 0.742 115 L CA -0.762 54.080 54.840 0.004 0.000 1.131 115 L CB -0.131 41.919 42.059 -0.016 0.000 1.701 115 L HN 1.126 nan 8.230 nan 0.000 0.339 116 G N 0.532 109.335 108.800 0.005 0.000 2.546 116 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.346 116 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.346 116 G C -0.147 174.754 174.900 0.002 0.000 1.334 116 G CA 0.813 45.914 45.100 0.002 0.000 0.925 116 G HN 1.005 nan 8.290 nan 0.000 0.537 117 E N 0.538 120.737 120.200 -0.003 0.000 2.422 117 E HA 0.443 4.793 4.350 -0.000 0.000 0.260 117 E C 0.701 177.295 176.600 -0.010 0.000 1.108 117 E CA 0.639 57.036 56.400 -0.005 0.000 0.943 117 E CB 0.378 30.075 29.700 -0.006 0.000 0.961 117 E HN 1.885 nan 8.360 nan 0.000 0.443 118 G N 0.953 109.746 108.800 -0.011 0.000 2.515 118 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.686 118 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.686 118 G C -1.167 173.723 174.900 -0.016 0.000 1.274 118 G CA -0.970 44.119 45.100 -0.018 0.000 0.874 118 G HN 0.335 nan 8.290 nan 0.000 0.631 119 E N -0.076 120.112 120.200 -0.021 0.000 2.266 119 E HA 0.657 5.007 4.350 -0.000 0.000 0.277 119 E C 0.985 177.572 176.600 -0.021 0.000 1.018 119 E CA 0.293 56.682 56.400 -0.018 0.000 0.840 119 E CB 1.620 31.308 29.700 -0.019 0.000 1.082 119 E HN 1.099 nan 8.360 nan 0.000 0.395 120 A N 3.105 125.916 122.820 -0.014 0.000 2.327 120 A HA 0.445 4.765 4.320 -0.000 0.000 0.255 120 A C -0.001 177.572 177.584 -0.018 0.000 1.099 120 A CA -0.001 52.029 52.037 -0.011 0.000 0.801 120 A CB 0.497 19.494 19.000 -0.004 0.000 1.062 120 A HN 0.512 nan 8.150 nan 0.000 0.496 121 K N -0.134 120.256 120.400 -0.017 0.000 2.527 121 K HA 0.385 4.705 4.320 -0.000 0.000 0.260 121 K C -2.968 173.627 176.600 -0.009 0.000 0.937 121 K CA -1.717 54.559 56.287 -0.018 0.000 0.826 121 K CB 2.268 34.749 32.500 -0.032 0.000 1.359 121 K HN 0.249 nan 8.250 nan 0.000 0.434 122 P HA 0.007 nan 4.420 nan 0.000 0.262 122 P C -1.577 175.726 177.300 0.006 0.000 1.455 122 P CA 0.041 63.140 63.100 -0.002 0.000 1.217 122 P CB -0.203 31.496 31.700 -0.002 0.000 1.625 123 L N -0.008 121.221 121.223 0.011 0.000 2.592 123 L HA 0.522 4.862 4.340 -0.000 0.000 0.258 123 L C -0.696 176.194 176.870 0.033 0.000 0.926 123 L CA -1.209 53.646 54.840 0.025 0.000 0.885 123 L CB 0.975 43.053 42.059 0.032 0.000 1.380 123 L HN -0.256 nan 8.230 nan 0.000 0.415 124 K N 1.795 122.218 120.400 0.038 0.000 2.382 124 K HA 0.603 4.923 4.320 -0.000 0.000 0.275 124 K C -0.318 176.326 176.600 0.074 0.000 1.009 124 K CA -0.166 56.147 56.287 0.043 0.000 0.970 124 K CB 1.702 34.222 32.500 0.034 0.000 0.934 124 K HN 0.858 nan 8.250 nan 0.000 0.479 125 V N -0.006 119.972 119.914 0.106 0.000 2.447 125 V HA 0.324 4.444 4.120 -0.000 0.000 0.292 125 V C -0.352 175.854 176.094 0.186 0.000 1.021 125 V CA -1.072 61.318 62.300 0.150 0.000 0.850 125 V CB 1.607 33.552 31.823 0.204 0.000 1.005 125 V HN 0.284 nan 8.190 nan 0.000 0.426 126 V N 5.410 125.378 119.914 0.089 0.000 2.408 126 V HA 0.844 4.964 4.120 -0.000 0.000 0.267 126 V C 0.848 176.898 176.094 -0.073 0.000 1.047 126 V CA 0.888 63.210 62.300 0.036 0.000 0.937 126 V CB 0.254 32.069 31.823 -0.013 0.000 0.999 126 V HN 1.346 nan 8.190 nan 0.000 0.472 127 A N 3.521 126.274 122.820 -0.112 0.000 2.539 127 A HA 0.758 5.078 4.320 -0.000 0.000 0.272 127 A C 0.379 177.705 177.584 -0.430 0.000 1.286 127 A CA -0.371 51.450 52.037 -0.360 0.000 0.792 127 A CB 1.155 19.755 19.000 -0.668 0.000 1.355 127 A HN 0.755 nan 8.150 nan 0.000 0.472 128 H N -1.241 117.769 119.070 -0.101 0.000 3.205 128 H HA 0.551 5.107 4.556 -0.000 0.000 0.252 128 H C 0.255 175.604 175.328 0.035 0.000 1.015 128 H CA 1.017 57.088 56.048 0.038 0.000 1.192 128 H CB 1.044 30.870 29.762 0.108 0.000 1.474 128 H HN 0.862 nan 8.280 nan 0.000 0.484 129 A N 0.594 123.375 122.820 -0.066 0.000 2.594 129 A HA 0.582 4.902 4.320 -0.000 0.000 0.295 129 A C -1.951 175.414 177.584 -0.364 0.000 1.071 129 A CA -0.507 51.451 52.037 -0.132 0.000 0.685 129 A CB 1.302 20.131 19.000 -0.286 0.000 1.285 129 A HN 0.052 nan 8.150 nan 0.000 0.405 130 F N 1.179 121.098 119.950 -0.051 0.000 2.573 130 F HA 0.498 5.025 4.527 -0.000 0.000 0.316 130 F C 0.915 176.685 175.800 -0.050 0.000 1.148 130 F CA -0.185 57.792 58.000 -0.039 0.000 0.940 130 F CB 2.446 41.428 39.000 -0.030 0.000 1.214 130 F HN 0.714 nan 8.300 nan 0.000 0.448 131 S N 1.892 117.656 115.700 0.107 0.000 2.589 131 S HA 0.245 4.715 4.470 -0.000 0.000 0.265 131 S C 1.141 175.779 174.600 0.064 0.000 1.342 131 S CA -0.587 57.643 58.200 0.049 0.000 1.005 131 S CB 1.301 64.513 63.200 0.019 0.000 0.909 131 S HN 0.656 nan 8.310 nan 0.000 0.555 132 K N 1.438 121.855 120.400 0.029 0.000 1.977 132 K HA -0.093 4.227 4.320 -0.000 0.000 0.218 132 K C 2.532 179.145 176.600 0.021 0.000 1.051 132 K CA 1.890 58.189 56.287 0.019 0.000 0.953 132 K CB -1.101 31.402 32.500 0.006 0.000 0.727 132 K HN 0.686 nan 8.250 nan 0.000 0.445 133 S N -0.171 115.539 115.700 0.017 0.000 2.423 133 S HA -0.217 4.253 4.470 -0.000 0.000 0.238 133 S C 1.818 176.435 174.600 0.027 0.000 1.028 133 S CA 1.405 59.614 58.200 0.015 0.000 1.000 133 S CB -0.349 62.857 63.200 0.010 0.000 0.797 133 S HN 0.375 nan 8.310 nan 0.000 0.487 134 A N 1.876 124.729 122.820 0.054 0.000 1.835 134 A HA 0.165 4.485 4.320 -0.000 0.000 0.213 134 A C 2.135 179.772 177.584 0.088 0.000 1.210 134 A CA 1.166 53.259 52.037 0.092 0.000 0.605 134 A CB -1.101 17.991 19.000 0.152 0.000 0.860 134 A HN 0.509 nan 8.150 nan 0.000 0.447 135 L N 0.129 121.402 121.223 0.084 0.000 2.103 135 L HA -0.233 4.107 4.340 -0.000 0.000 0.215 135 L C 2.305 179.142 176.870 -0.053 0.000 1.080 135 L CA 2.256 57.069 54.840 -0.046 0.000 0.764 135 L CB -1.040 40.982 42.059 -0.061 0.000 0.890 135 L HN 0.470 nan 8.230 nan 0.000 0.435 136 E N 0.314 120.503 120.200 -0.018 0.000 1.993 136 E HA -0.246 4.104 4.350 -0.000 0.000 0.198 136 E C 1.935 178.524 176.600 -0.019 0.000 0.999 136 E CA 1.146 57.534 56.400 -0.021 0.000 0.850 136 E CB -0.420 29.275 29.700 -0.009 0.000 0.796 136 E HN 0.458 nan 8.360 nan 0.000 0.482 137 K N 0.429 120.826 120.400 -0.005 0.000 2.148 137 K HA -0.229 4.091 4.320 -0.000 0.000 0.213 137 K C 2.191 178.785 176.600 -0.009 0.000 1.050 137 K CA 1.425 57.710 56.287 -0.004 0.000 0.932 137 K CB -0.375 32.128 32.500 0.005 0.000 0.717 137 K HN -0.000 nan 8.250 nan 0.000 0.462 138 L N 1.626 122.844 121.223 -0.009 0.000 2.217 138 L HA -0.118 4.222 4.340 -0.000 0.000 0.211 138 L C 2.268 179.109 176.870 -0.048 0.000 1.107 138 L CA 1.573 56.401 54.840 -0.020 0.000 0.783 138 L CB -0.338 41.713 42.059 -0.014 0.000 0.919 138 L HN 0.080 nan 8.230 nan 0.000 0.442 139 K N 0.292 120.657 120.400 -0.059 0.000 2.103 139 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 139 K C 1.019 177.594 176.600 -0.042 0.000 1.048 139 K CA 1.148 57.398 56.287 -0.062 0.000 0.930 139 K CB -0.251 32.214 32.500 -0.058 0.000 0.716 139 K HN 0.331 nan 8.250 nan 0.000 0.444 140 A N 1.184 123.986 122.820 -0.031 0.000 3.030 140 A HA 0.432 4.752 4.320 -0.000 0.000 0.273 140 A C -0.276 177.295 177.584 -0.021 0.000 1.841 140 A CA 0.435 52.458 52.037 -0.023 0.000 1.479 140 A CB -1.332 17.657 19.000 -0.018 0.000 1.048 140 A HN 0.609 nan 8.150 nan 0.000 0.612 141 A N -0.053 122.753 122.820 -0.024 0.000 2.244 141 A HA 0.477 4.797 4.320 -0.000 0.000 0.605 141 A C 0.921 178.494 177.584 -0.019 0.000 0.381 141 A CA 0.631 52.656 52.037 -0.020 0.000 0.288 141 A CB -1.458 17.534 19.000 -0.014 0.000 3.501 141 A HN 3.149 nan 8.150 nan 0.000 0.485 142 G N 0.398 109.185 108.800 -0.022 0.000 2.347 142 G HA2 0.670 4.630 3.960 -0.000 0.000 0.321 142 G HA3 0.670 4.630 3.960 -0.000 0.000 0.321 142 G C 0.732 175.615 174.900 -0.029 0.000 1.412 142 G CA 0.682 45.771 45.100 -0.017 0.000 0.990 142 G HN 2.484 nan 8.290 nan 0.000 0.637 143 G N -1.372 107.420 108.800 -0.015 0.000 2.466 143 G HA2 0.488 4.448 3.960 -0.000 0.000 0.279 143 G HA3 0.488 4.448 3.960 -0.000 0.000 0.279 143 G C 0.576 175.424 174.900 -0.087 0.000 1.410 143 G CA 1.240 46.325 45.100 -0.025 0.000 1.065 143 G HN 1.338 nan 8.290 nan 0.000 0.547 144 E N -1.618 118.525 120.200 -0.096 0.000 2.286 144 E HA 0.018 4.368 4.350 -0.000 0.000 0.111 144 E C -2.537 173.980 176.600 -0.139 0.000 0.783 144 E CA -0.395 55.832 56.400 -0.289 0.000 1.384 144 E CB -0.068 29.429 29.700 -0.338 0.000 1.428 144 E HN 0.239 nan 8.360 nan 0.000 0.513 145 P HA -0.031 nan 4.420 nan 0.000 0.253 145 P C 0.007 177.411 177.300 0.175 0.000 1.170 145 P CA 0.578 63.717 63.100 0.066 0.000 0.806 145 P CB 0.858 32.593 31.700 0.060 0.000 0.775 146 V N 5.402 125.400 119.914 0.140 0.000 5.548 146 V HA 0.318 4.438 4.120 -0.000 0.000 0.276 146 V C 1.471 177.638 176.094 0.121 0.000 1.512 146 V CA -0.066 62.378 62.300 0.240 0.000 0.718 146 V CB 0.312 32.273 31.823 0.230 0.000 1.393 146 V HN 0.474 nan 8.190 nan 0.000 0.415 147 L N -0.195 121.105 121.223 0.130 0.000 3.533 147 L HA -0.345 3.995 4.340 -0.000 0.000 0.053 147 L C 0.850 177.791 176.870 0.119 0.000 4.304 147 L CA 2.810 57.716 54.840 0.109 0.000 0.731 147 L CB -1.443 40.660 42.059 0.074 0.000 3.468 147 L HN 0.814 nan 8.230 nan 0.000 0.716 148 L N -3.116 118.156 121.223 0.080 0.000 7.382 148 L HA -0.348 3.992 4.340 -0.000 0.000 0.055 148 L C 0.373 177.314 176.870 0.118 0.000 1.434 148 L CA 1.054 55.944 54.840 0.083 0.000 1.563 148 L CB -1.208 40.879 42.059 0.047 0.000 2.813 148 L HN 0.798 nan 8.230 nan 0.000 1.135 149 E N -0.662 119.626 120.200 0.147 0.000 2.326 149 E HA 0.070 4.420 4.350 -0.000 0.000 0.195 149 E C -0.312 176.332 176.600 0.074 0.000 1.367 149 E CA 1.201 57.663 56.400 0.104 0.000 0.666 149 E CB -1.762 27.997 29.700 0.099 0.000 1.147 149 E HN 1.337 nan 8.360 nan 0.000 0.384 150 A N 0.000 122.860 122.820 0.067 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 150 A CA 0.000 52.067 52.037 0.050 0.000 0.836 150 A CB 0.000 19.026 19.000 0.044 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486