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 3oh7_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 -2.226 118.998 121.223 0.000 0.000 3.055 6 L HA 0.616 4.956 4.340 -0.000 0.000 0.260 6 L C -0.287 176.584 176.870 0.000 0.000 0.986 6 L CA -0.860 53.980 54.840 0.000 0.000 1.009 6 L CB 1.533 43.592 42.059 0.000 0.000 1.508 6 L HN 0.124 nan 8.230 nan 0.000 0.407 7 R N 0.509 121.009 120.500 -0.000 0.000 2.087 7 R HA 0.434 4.774 4.340 -0.000 0.000 0.216 7 R C -1.594 174.706 176.300 -0.000 0.000 1.114 7 R CA 0.589 56.689 56.100 -0.000 0.000 1.002 7 R CB -1.251 29.049 30.300 -0.000 0.000 0.903 7 R HN 0.680 nan 8.270 nan 0.000 0.445 8 P HA -0.021 nan 4.420 nan 0.000 0.276 8 P C -0.755 176.545 177.300 0.000 0.000 1.264 8 P CA -0.095 63.005 63.100 0.000 0.000 0.815 8 P CB 0.114 31.814 31.700 -0.000 0.000 1.121 9 N N 1.030 119.730 118.700 0.000 0.000 2.822 9 N HA -0.158 4.582 4.740 -0.000 0.000 0.307 9 N C -1.508 174.003 175.510 0.000 0.000 1.153 9 N CA 0.359 53.409 53.050 0.000 0.000 0.852 9 N CB -0.192 38.295 38.487 0.000 0.000 1.039 9 N HN 0.294 nan 8.380 nan 0.000 0.597 10 P HA 0.125 nan 4.420 nan 0.000 0.277 10 P C 0.265 177.565 177.300 0.001 0.000 1.260 10 P CA 0.098 63.198 63.100 0.000 0.000 0.878 10 P CB 0.354 32.054 31.700 0.000 0.000 1.319 11 G N 1.907 110.707 108.800 0.001 0.000 2.780 11 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.343 11 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.343 11 G C 0.490 175.391 174.900 0.001 0.000 0.120 11 G CA 0.092 45.193 45.100 0.001 0.000 1.237 11 G HN 0.546 nan 8.290 nan 0.000 0.526 12 A N 3.424 126.245 122.820 0.001 0.000 2.561 12 A HA 0.323 4.643 4.320 -0.000 0.000 0.251 12 A C 1.158 178.743 177.584 0.001 0.000 1.062 12 A CA 0.559 52.597 52.037 0.001 0.000 0.761 12 A CB -0.049 18.952 19.000 0.001 0.000 0.986 12 A HN 1.264 nan 8.150 nan 0.000 0.510 13 N N 2.073 120.774 118.700 0.001 0.000 2.347 13 N HA 0.115 4.855 4.740 -0.000 0.000 0.253 13 N C -0.535 174.976 175.510 0.002 0.000 1.274 13 N CA -0.734 52.317 53.050 0.002 0.000 0.941 13 N CB 0.457 38.945 38.487 0.002 0.000 1.200 13 N HN 0.536 nan 8.380 nan 0.000 0.514 14 K N 0.643 121.044 120.400 0.002 0.000 1.870 14 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 14 K C -0.348 176.253 176.600 0.003 0.000 1.089 14 K CA 0.675 56.964 56.287 0.002 0.000 1.391 14 K CB -0.657 31.845 32.500 0.002 0.000 0.946 14 K HN 0.565 nan 8.250 nan 0.000 0.271 15 R N 0.276 120.778 120.500 0.002 0.000 1.960 15 R HA -0.079 4.261 4.340 -0.000 0.000 0.271 15 R C 0.627 176.928 176.300 0.002 0.000 0.942 15 R CA -0.077 56.024 56.100 0.003 0.000 0.592 15 R CB -0.659 29.643 30.300 0.003 0.000 1.705 15 R HN 0.490 nan 8.270 nan 0.000 0.334 16 R N 1.394 121.896 120.500 0.002 0.000 2.080 16 R HA 0.056 4.396 4.340 -0.000 0.000 0.222 16 R C 0.962 177.263 176.300 0.002 0.000 1.107 16 R CA 1.597 57.698 56.100 0.001 0.000 0.980 16 R CB -0.195 30.106 30.300 0.001 0.000 0.879 16 R HN 0.211 nan 8.270 nan 0.000 0.439 17 K N 0.945 121.347 120.400 0.002 0.000 3.077 17 K HA -0.254 4.066 4.320 -0.000 0.000 0.254 17 K C 0.002 176.603 176.600 0.002 0.000 0.879 17 K CA 0.752 57.040 56.287 0.002 0.000 0.647 17 K CB -0.640 31.861 32.500 0.003 0.000 1.373 17 K HN 0.355 nan 8.250 nan 0.000 0.478 18 R N 0.923 121.423 120.500 0.001 0.000 2.808 18 R HA -0.042 4.298 4.340 -0.000 0.000 0.215 18 R C -0.261 176.039 176.300 0.000 0.000 1.569 18 R CA 0.885 56.985 56.100 0.000 0.000 1.396 18 R CB -0.324 29.976 30.300 0.000 0.000 1.048 18 R HN 0.188 nan 8.270 nan 0.000 0.501 19 V N -0.022 119.892 119.914 0.001 0.000 2.299 19 V HA 0.299 4.419 4.120 -0.000 0.000 0.255 19 V C 1.206 177.300 176.094 -0.001 0.000 1.100 19 V CA -0.923 61.377 62.300 0.001 0.000 0.938 19 V CB 0.499 32.323 31.823 0.003 0.000 1.139 19 V HN 0.217 nan 8.190 nan 0.000 0.490 20 G N 4.222 113.020 108.800 -0.003 0.000 2.771 20 G HA2 0.205 4.165 3.960 -0.000 0.000 0.242 20 G HA3 0.205 4.165 3.960 -0.000 0.000 0.242 20 G C 0.329 175.225 174.900 -0.007 0.000 1.233 20 G CA -0.598 44.498 45.100 -0.006 0.000 0.858 20 G HN 0.998 nan 8.290 nan 0.000 0.591 21 R N 0.600 121.092 120.500 -0.013 0.000 2.239 21 R HA 0.478 4.818 4.340 -0.000 0.000 0.332 21 R C 0.077 176.364 176.300 -0.022 0.000 0.988 21 R CA -0.472 55.618 56.100 -0.016 0.000 0.859 21 R CB 0.913 31.200 30.300 -0.022 0.000 1.148 21 R HN 0.512 nan 8.270 nan 0.000 0.482 22 G N 3.668 112.459 108.800 -0.015 0.000 2.355 22 G HA2 0.301 4.261 3.960 -0.000 0.000 0.276 22 G HA3 0.301 4.261 3.960 -0.000 0.000 0.276 22 G C -1.959 172.928 174.900 -0.021 0.000 1.198 22 G CA -1.352 43.738 45.100 -0.017 0.000 0.876 22 G HN 0.543 nan 8.290 nan 0.000 0.478 23 P HA 0.200 nan 4.420 nan 0.000 0.249 23 P C 0.640 177.927 177.300 -0.022 0.000 1.544 23 P CA -0.037 63.042 63.100 -0.036 0.000 0.932 23 P CB 0.879 32.545 31.700 -0.057 0.000 1.524 24 G N 0.122 108.915 108.800 -0.012 0.000 3.102 24 G HA2 0.420 4.380 3.960 -0.000 0.000 0.345 24 G HA3 0.420 4.380 3.960 -0.000 0.000 0.345 24 G C 0.265 175.168 174.900 0.004 0.000 1.200 24 G CA -0.122 44.975 45.100 -0.005 0.000 1.163 24 G HN 0.232 nan 8.290 nan 0.000 0.465 25 S N 0.979 116.683 115.700 0.008 0.000 4.286 25 S HA 0.850 5.320 4.470 -0.000 0.000 0.205 25 S C 0.988 175.606 174.600 0.029 0.000 1.133 25 S CA 0.340 58.555 58.200 0.025 0.000 1.710 25 S CB 1.337 64.560 63.200 0.039 0.000 1.150 25 S HN 1.412 nan 8.310 nan 0.000 0.773 26 G N -0.018 108.808 108.800 0.045 0.000 4.386 26 G HA2 0.173 4.133 3.960 -0.000 0.000 0.219 26 G HA3 0.173 4.133 3.960 -0.000 0.000 0.219 26 G C -0.406 174.550 174.900 0.092 0.000 0.758 26 G CA 0.133 45.262 45.100 0.048 0.000 0.861 26 G HN 1.092 nan 8.290 nan 0.000 0.642 27 H N -0.853 118.217 119.070 -0.000 0.000 2.856 27 H HA 0.614 5.170 4.556 -0.000 0.000 0.355 27 H C 0.642 175.969 175.328 -0.000 0.000 1.079 27 H CA 0.658 56.706 56.048 0.001 0.000 1.240 27 H CB 1.655 31.417 29.762 0.001 0.000 1.701 27 H HN 1.160 nan 8.280 nan 0.000 0.527 28 G N 3.881 112.276 108.800 -0.675 0.000 2.952 28 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.226 28 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.226 28 G C -0.917 173.874 174.900 -0.182 0.000 1.462 28 G CA -0.229 44.662 45.100 -0.348 0.000 1.157 28 G HN 0.597 nan 8.290 nan 0.000 0.544 29 K N 2.331 122.675 120.400 -0.092 0.000 2.457 29 K HA 0.601 4.921 4.320 -0.000 0.000 0.226 29 K C 0.301 176.873 176.600 -0.048 0.000 1.114 29 K CA 0.210 56.458 56.287 -0.066 0.000 1.089 29 K CB 0.928 33.392 32.500 -0.061 0.000 1.739 29 K HN 0.550 nan 8.250 nan 0.000 0.473 30 T N -0.626 113.902 114.554 -0.043 0.000 2.924 30 T HA 0.434 4.784 4.350 -0.000 0.000 0.301 30 T C 1.525 176.216 174.700 -0.015 0.000 1.120 30 T CA -0.234 61.852 62.100 -0.024 0.000 0.940 30 T CB 0.716 69.572 68.868 -0.020 0.000 1.591 30 T HN 0.374 nan 8.240 nan 0.000 0.578 31 A N 1.092 123.907 122.820 -0.007 0.000 2.710 31 A HA -0.355 3.965 4.320 -0.000 0.000 0.309 31 A C 1.979 179.562 177.584 -0.002 0.000 4.150 31 A CA 3.748 55.783 52.037 -0.002 0.000 0.983 31 A CB -2.653 16.347 19.000 0.000 0.000 0.655 31 A HN 1.098 nan 8.150 nan 0.000 0.407 32 T N -1.490 113.065 114.554 0.001 0.000 3.139 32 T HA 0.282 4.632 4.350 -0.000 0.000 0.267 32 T C 0.821 175.522 174.700 0.002 0.000 1.164 32 T CA 1.282 63.387 62.100 0.008 0.000 1.075 32 T CB -0.352 68.527 68.868 0.018 0.000 0.904 32 T HN 0.999 nan 8.240 nan 0.000 0.540 33 R N 0.050 120.542 120.500 -0.013 0.000 3.725 33 R HA -0.058 4.282 4.340 -0.000 0.000 0.547 33 R C 0.749 177.010 176.300 -0.066 0.000 0.243 33 R CA 0.798 56.876 56.100 -0.036 0.000 1.697 33 R CB -1.186 29.093 30.300 -0.034 0.000 1.020 33 R HN 0.502 nan 8.270 nan 0.000 0.560 34 G N 3.586 112.311 108.800 -0.126 0.000 2.382 34 G HA2 0.041 4.001 3.960 -0.000 0.000 0.285 34 G HA3 0.041 4.001 3.960 -0.000 0.000 0.285 34 G C 0.126 174.780 174.900 -0.409 0.000 0.597 34 G CA 1.591 46.557 45.100 -0.224 0.000 2.088 34 G HN 1.314 nan 8.290 nan 0.000 0.541 35 H N -2.638 116.424 119.070 -0.014 0.000 4.560 35 H HA -0.213 4.343 4.556 -0.000 0.000 0.259 35 H C 0.010 175.333 175.328 -0.008 0.000 0.556 35 H CA 0.557 56.598 56.048 -0.012 0.000 0.698 35 H CB -0.754 29.001 29.762 -0.010 0.000 1.001 35 H HN 0.462 nan 8.280 nan 0.000 0.304 36 K N 0.664 121.192 120.400 0.214 0.000 1.934 36 K HA 0.062 4.382 4.320 -0.000 0.000 0.141 36 K C 1.442 178.081 176.600 0.065 0.000 2.505 36 K CA 0.583 56.956 56.287 0.142 0.000 1.204 36 K CB -0.701 31.855 32.500 0.093 0.000 2.779 36 K HN 1.091 nan 8.250 nan 0.000 0.384 37 G N 1.894 110.721 108.800 0.045 0.000 2.322 37 G HA2 -0.431 3.529 3.960 -0.000 0.000 0.264 37 G HA3 -0.431 3.529 3.960 -0.000 0.000 0.264 37 G C 0.500 175.409 174.900 0.015 0.000 0.992 37 G CA 2.260 47.374 45.100 0.024 0.000 0.624 37 G HN 0.537 nan 8.290 nan 0.000 0.543 38 Q N -3.732 116.078 119.800 0.017 0.000 1.594 38 Q HA 0.692 5.032 4.340 -0.000 0.000 0.145 38 Q C -0.008 175.998 176.000 0.010 0.000 0.421 38 Q CA -0.191 55.619 55.803 0.011 0.000 0.726 38 Q CB 0.787 29.529 28.738 0.008 0.000 0.772 38 Q HN 0.235 nan 8.270 nan 0.000 0.187 39 K N -0.708 119.699 120.400 0.012 0.000 3.076 39 K HA 0.168 4.488 4.320 -0.000 0.000 0.314 39 K C -0.857 175.750 176.600 0.012 0.000 1.113 39 K CA 0.428 56.721 56.287 0.011 0.000 0.860 39 K CB 0.851 33.355 32.500 0.007 0.000 1.435 39 K HN 0.436 nan 8.250 nan 0.000 0.374 40 S N 0.434 116.141 115.700 0.012 0.000 3.364 40 S HA -0.233 4.237 4.470 -0.000 0.000 0.361 40 S C -0.534 174.078 174.600 0.021 0.000 1.107 40 S CA 1.616 59.825 58.200 0.015 0.000 1.029 40 S CB -0.622 62.585 63.200 0.013 0.000 0.912 40 S HN 0.299 nan 8.310 nan 0.000 0.513 41 R N 0.396 120.910 120.500 0.023 0.000 2.545 41 R HA 0.451 4.791 4.340 -0.000 0.000 0.289 41 R C 0.311 176.629 176.300 0.029 0.000 1.327 41 R CA 0.336 56.456 56.100 0.033 0.000 1.040 41 R CB 0.662 30.988 30.300 0.043 0.000 1.176 41 R HN 0.426 nan 8.270 nan 0.000 0.518 42 S N -1.418 114.297 115.700 0.025 0.000 3.172 42 S HA 0.128 4.598 4.470 -0.000 0.000 0.150 42 S C 0.808 175.417 174.600 0.015 0.000 0.815 42 S CA 0.116 58.326 58.200 0.018 0.000 1.474 42 S CB 0.151 63.361 63.200 0.015 0.000 1.136 42 S HN 0.691 nan 8.310 nan 0.000 0.638 43 G N -0.231 108.579 108.800 0.016 0.000 3.272 43 G HA2 0.476 4.436 3.960 -0.000 0.000 0.219 43 G HA3 0.476 4.436 3.960 -0.000 0.000 0.219 43 G C 0.482 175.392 174.900 0.017 0.000 0.952 43 G CA 0.394 45.502 45.100 0.014 0.000 0.833 43 G HN 1.843 nan 8.290 nan 0.000 0.608 44 G N -0.632 108.181 108.800 0.021 0.000 2.368 44 G HA2 0.523 4.483 3.960 -0.000 0.000 0.301 44 G HA3 0.523 4.483 3.960 -0.000 0.000 0.301 44 G C -1.034 173.883 174.900 0.029 0.000 1.640 44 G CA -0.172 44.943 45.100 0.025 0.000 0.941 44 G HN 0.694 nan 8.290 nan 0.000 0.695 45 L N 0.086 121.329 121.223 0.034 0.000 2.664 45 L HA 0.673 5.013 4.340 -0.000 0.000 0.253 45 L C 1.640 178.541 176.870 0.052 0.000 1.293 45 L CA -0.900 53.962 54.840 0.038 0.000 1.280 45 L CB 1.782 43.864 42.059 0.037 0.000 1.993 45 L HN 0.751 nan 8.230 nan 0.000 0.577 46 K N -1.109 119.332 120.400 0.068 0.000 2.286 46 K HA 0.090 4.410 4.320 -0.000 0.000 0.203 46 K C -0.024 176.657 176.600 0.134 0.000 1.078 46 K CA 0.708 57.063 56.287 0.114 0.000 0.957 46 K CB 0.509 33.087 32.500 0.131 0.000 1.018 46 K HN 0.574 nan 8.250 nan 0.000 0.484 47 D N -1.796 118.671 120.400 0.112 0.000 2.906 47 D HA 0.094 4.734 4.640 -0.000 0.000 0.162 47 D C -1.553 174.766 176.300 0.032 0.000 1.360 47 D CA -0.395 53.640 54.000 0.058 0.000 1.565 47 D CB 0.298 41.113 40.800 0.024 0.000 1.429 47 D HN -0.046 nan 8.370 nan 0.000 0.185 48 P HA 0.098 nan 4.420 nan 0.000 0.215 48 P C 0.700 178.005 177.300 0.008 0.000 1.160 48 P CA 0.655 63.780 63.100 0.043 0.000 0.869 48 P CB 0.497 32.215 31.700 0.031 0.000 0.782 49 R N 0.077 120.567 120.500 -0.017 0.000 2.724 49 R HA -0.301 4.039 4.340 -0.000 0.000 0.397 49 R C 2.454 178.729 176.300 -0.043 0.000 0.893 49 R CA 3.285 59.361 56.100 -0.040 0.000 0.277 49 R CB -1.298 28.960 30.300 -0.071 0.000 0.596 49 R HN 0.378 nan 8.270 nan 0.000 0.234 50 R N -0.392 120.038 120.500 -0.116 0.000 2.075 50 R HA 0.059 4.399 4.340 -0.000 0.000 0.226 50 R C 0.622 176.969 176.300 0.078 0.000 1.114 50 R CA 0.778 56.813 56.100 -0.109 0.000 0.972 50 R CB -0.200 29.919 30.300 -0.301 0.000 0.869 50 R HN 0.044 nan 8.270 nan 0.000 0.437 51 F N 1.812 121.763 119.950 0.000 0.000 2.375 51 F HA 0.412 4.939 4.527 -0.000 0.000 0.333 51 F C 0.261 176.061 175.800 -0.001 0.000 1.104 51 F CA -0.591 57.409 58.000 0.000 0.000 1.149 51 F CB 0.939 39.939 39.000 0.000 0.000 1.190 51 F HN 0.107 nan 8.300 nan 0.000 0.533 52 E N -0.190 120.123 120.200 0.188 0.000 5.998 52 E HA 0.307 4.657 4.350 -0.000 0.000 0.551 52 E C 0.279 176.891 176.600 0.019 0.000 1.294 52 E CA 0.375 56.815 56.400 0.067 0.000 3.033 52 E CB -0.576 29.182 29.700 0.096 0.000 0.789 52 E HN 0.664 nan 8.360 nan 0.000 0.263 53 G N -0.493 108.303 108.800 -0.007 0.000 2.376 53 G HA2 0.143 4.103 3.960 -0.000 0.000 0.208 53 G HA3 0.143 4.103 3.960 -0.000 0.000 0.208 53 G C 0.847 175.722 174.900 -0.042 0.000 1.032 53 G CA 0.881 45.971 45.100 -0.016 0.000 0.641 53 G HN 1.851 nan 8.290 nan 0.000 0.503 54 G N -0.188 108.570 108.800 -0.070 0.000 2.356 54 G HA2 0.024 3.984 3.960 -0.000 0.000 0.233 54 G HA3 0.024 3.984 3.960 -0.000 0.000 0.233 54 G C 0.367 175.227 174.900 -0.067 0.000 1.105 54 G CA 1.339 46.378 45.100 -0.100 0.000 0.861 54 G HN 1.145 nan 8.290 nan 0.000 0.493 55 R N -0.939 119.532 120.500 -0.049 0.000 2.196 55 R HA 0.546 4.886 4.340 -0.000 0.000 0.186 55 R C 0.976 177.268 176.300 -0.014 0.000 1.163 55 R CA 0.958 57.044 56.100 -0.024 0.000 1.146 55 R CB 0.481 30.776 30.300 -0.009 0.000 1.113 55 R HN 0.497 nan 8.270 nan 0.000 0.513 56 S N -0.238 115.464 115.700 0.002 0.000 4.380 56 S HA 0.030 4.500 4.470 -0.000 0.000 0.063 56 S C -0.099 174.525 174.600 0.039 0.000 0.860 56 S CA 0.328 58.538 58.200 0.016 0.000 0.858 56 S CB -0.134 63.072 63.200 0.010 0.000 0.720 56 S HN 0.627 nan 8.310 nan 0.000 0.769 57 T N 0.534 115.128 114.554 0.066 0.000 11.629 57 T HA -0.390 3.960 4.350 -0.000 0.000 0.417 57 T C 0.812 175.547 174.700 0.059 0.000 1.442 57 T CA 2.356 64.514 62.100 0.097 0.000 2.397 57 T CB -1.428 67.517 68.868 0.128 0.000 2.877 57 T HN 1.262 nan 8.240 nan 0.000 0.943 58 T N -0.034 114.547 114.554 0.045 0.000 4.884 58 T HA -0.033 4.317 4.350 -0.000 0.000 0.306 58 T C 0.070 174.791 174.700 0.036 0.000 1.234 58 T CA 0.579 62.699 62.100 0.033 0.000 2.491 58 T CB -1.634 67.251 68.868 0.028 0.000 1.762 58 T HN 0.715 nan 8.240 nan 0.000 1.059 59 L N -0.190 121.059 121.223 0.042 0.000 3.014 59 L HA 0.545 4.885 4.340 -0.000 0.000 0.263 59 L C 1.728 178.616 176.870 0.030 0.000 1.207 59 L CA -0.121 54.743 54.840 0.040 0.000 1.017 59 L CB 0.016 42.112 42.059 0.062 0.000 1.360 59 L HN 0.424 nan 8.230 nan 0.000 0.560 60 M N 0.030 119.646 119.600 0.026 0.000 2.349 60 M HA 0.031 4.511 4.480 -0.000 0.000 0.266 60 M C 0.375 176.684 176.300 0.015 0.000 1.076 60 M CA 0.515 55.826 55.300 0.019 0.000 1.126 60 M CB 0.151 32.761 32.600 0.017 0.000 1.392 60 M HN 0.254 nan 8.290 nan 0.000 0.440 61 R N 2.025 122.534 120.500 0.015 0.000 2.543 61 R HA 0.270 4.610 4.340 -0.000 0.000 0.277 61 R C -0.351 175.956 176.300 0.011 0.000 1.074 61 R CA -0.235 55.872 56.100 0.012 0.000 1.076 61 R CB -0.593 29.713 30.300 0.011 0.000 0.993 61 R HN 0.120 nan 8.270 nan 0.000 0.459 62 L N 0.873 122.101 121.223 0.009 0.000 2.439 62 L HA 0.410 4.750 4.340 -0.000 0.000 0.269 62 L C -1.485 175.389 176.870 0.008 0.000 1.179 62 L CA -1.600 53.245 54.840 0.008 0.000 0.828 62 L CB -0.323 41.740 42.059 0.007 0.000 1.106 62 L HN 0.669 nan 8.230 nan 0.000 0.467 63 P HA 0.152 nan 4.420 nan 0.000 0.211 63 P C 0.618 177.921 177.300 0.006 0.000 1.856 63 P CA -0.455 62.649 63.100 0.006 0.000 0.962 63 P CB 0.557 32.261 31.700 0.007 0.000 1.785 64 K N 1.791 122.194 120.400 0.005 0.000 2.442 64 K HA -0.171 4.149 4.320 -0.000 0.000 0.200 64 K C 0.924 177.526 176.600 0.004 0.000 1.045 64 K CA 0.470 56.759 56.287 0.005 0.000 0.937 64 K CB -0.278 32.225 32.500 0.004 0.000 0.757 64 K HN 0.158 nan 8.250 nan 0.000 0.474 65 R N 1.389 121.891 120.500 0.004 0.000 4.330 65 R HA -0.001 4.339 4.340 -0.000 0.000 0.161 65 R C 0.329 176.632 176.300 0.004 0.000 1.942 65 R CA 0.181 56.284 56.100 0.004 0.000 1.438 65 R CB -0.866 29.436 30.300 0.004 0.000 1.348 65 R HN 0.252 nan 8.270 nan 0.000 0.793 66 G N 1.393 110.195 108.800 0.005 0.000 2.631 66 G HA2 0.147 4.107 3.960 -0.000 0.000 0.271 66 G HA3 0.147 4.107 3.960 -0.000 0.000 0.271 66 G C -0.081 174.822 174.900 0.005 0.000 1.302 66 G CA -0.269 44.834 45.100 0.005 0.000 1.002 66 G HN 0.734 nan 8.290 nan 0.000 0.519 67 M N -0.417 119.186 119.600 0.005 0.000 3.822 67 M HA -0.175 4.305 4.480 -0.000 0.000 0.160 67 M C -0.160 176.144 176.300 0.005 0.000 1.492 67 M CA 1.114 56.418 55.300 0.005 0.000 1.027 67 M CB -1.177 31.427 32.600 0.006 0.000 1.327 67 M HN 0.782 nan 8.290 nan 0.000 0.389 68 Q N 3.821 123.624 119.800 0.005 0.000 3.550 68 Q HA 0.599 4.939 4.340 -0.000 0.000 0.206 68 Q C 0.113 176.115 176.000 0.004 0.000 0.891 68 Q CA -0.554 55.252 55.803 0.004 0.000 0.737 68 Q CB 0.955 29.696 28.738 0.004 0.000 1.417 68 Q HN 1.623 nan 8.270 nan 0.000 0.460 69 G N 1.665 110.467 108.800 0.004 0.000 2.929 69 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.335 69 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.335 69 G C -0.587 174.315 174.900 0.003 0.000 1.054 69 G CA -0.302 44.799 45.100 0.003 0.000 1.067 69 G HN 0.577 nan 8.290 nan 0.000 0.472 70 Q N 0.232 120.034 119.800 0.004 0.000 2.272 70 Q HA 0.702 5.042 4.340 -0.000 0.000 0.192 70 Q C 1.689 177.691 176.000 0.002 0.000 1.059 70 Q CA 0.336 56.141 55.803 0.003 0.000 1.084 70 Q CB 1.174 29.915 28.738 0.004 0.000 1.139 70 Q HN 1.041 nan 8.270 nan 0.000 0.593 71 V N 0.981 120.897 119.914 0.002 0.000 2.222 71 V HA -0.080 4.040 4.120 -0.000 0.000 0.240 71 V C -1.151 174.944 176.094 0.001 0.000 1.040 71 V CA 1.686 63.986 62.300 0.001 0.000 0.988 71 V CB -1.121 30.703 31.823 0.001 0.000 0.633 71 V HN 0.992 nan 8.190 nan 0.000 0.452 72 P HA 0.204 nan 4.420 nan 0.000 0.244 72 P C 0.717 178.017 177.300 -0.001 0.000 1.211 72 P CA 1.336 64.436 63.100 -0.001 0.000 0.760 72 P CB -0.805 30.894 31.700 -0.001 0.000 0.961 73 G N 0.601 109.401 108.800 0.000 0.000 2.525 73 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.248 73 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.248 73 G C -0.447 174.453 174.900 0.001 0.000 1.238 73 G CA -0.140 44.960 45.100 0.000 0.000 0.926 73 G HN 0.412 nan 8.290 nan 0.000 0.574 74 E N 1.026 121.226 120.200 -0.000 0.000 3.691 74 E HA 0.027 4.377 4.350 -0.000 0.000 0.274 74 E C 1.030 177.630 176.600 0.001 0.000 0.807 74 E CA 0.995 57.395 56.400 -0.000 0.000 0.979 74 E CB -0.227 29.471 29.700 -0.004 0.000 0.904 74 E HN 0.922 nan 8.360 nan 0.000 0.568 75 I N 2.569 123.142 120.570 0.005 0.000 2.297 75 I HA 0.249 4.419 4.170 -0.000 0.000 0.291 75 I C 0.187 176.310 176.117 0.010 0.000 1.033 75 I CA -0.708 60.596 61.300 0.007 0.000 1.253 75 I CB 1.022 39.028 38.000 0.011 0.000 1.396 75 I HN 0.444 nan 8.210 nan 0.000 0.476 76 K N 8.536 128.939 120.400 0.006 0.000 2.237 76 K HA 0.161 4.481 4.320 -0.000 0.000 0.283 76 K C 0.170 176.784 176.600 0.024 0.000 1.080 76 K CA -0.314 55.977 56.287 0.006 0.000 0.965 76 K CB 0.380 32.874 32.500 -0.009 0.000 1.098 76 K HN 0.779 nan 8.250 nan 0.000 0.434 77 R N 3.450 123.971 120.500 0.036 0.000 2.674 77 R HA 0.518 4.858 4.340 -0.000 0.000 0.266 77 R C -2.372 173.975 176.300 0.078 0.000 1.016 77 R CA -1.981 54.151 56.100 0.054 0.000 1.062 77 R CB 0.042 30.374 30.300 0.054 0.000 1.142 77 R HN 0.328 nan 8.270 nan 0.000 0.517 78 P HA 0.128 nan 4.420 nan 0.000 0.276 78 P C -1.129 176.145 177.300 -0.043 0.000 1.230 78 P CA -0.301 62.834 63.100 0.058 0.000 0.776 78 P CB 0.696 32.306 31.700 -0.150 0.000 0.888 79 R N 1.876 122.359 120.500 -0.028 0.000 2.604 79 R HA 0.617 4.957 4.340 -0.000 0.000 0.287 79 R C -0.899 175.245 176.300 -0.260 0.000 0.970 79 R CA -0.806 55.270 56.100 -0.041 0.000 0.946 79 R CB 0.781 31.106 30.300 0.042 0.000 1.127 79 R HN 0.325 nan 8.270 nan 0.000 0.473 80 Y N 0.776 121.042 120.300 -0.058 0.000 2.328 80 Y HA 0.197 4.747 4.550 -0.000 0.000 0.333 80 Y C -0.111 175.760 175.900 -0.049 0.000 0.958 80 Y CA -0.639 57.407 58.100 -0.091 0.000 1.167 80 Y CB 2.254 40.659 38.460 -0.092 0.000 1.151 80 Y HN 0.605 nan 8.280 nan 0.000 0.470 81 Q N 2.671 122.508 119.800 0.062 0.000 2.257 81 Q HA 0.630 4.970 4.340 -0.000 0.000 0.255 81 Q C -0.162 175.870 176.000 0.054 0.000 0.920 81 Q CA -0.689 55.145 55.803 0.052 0.000 0.927 81 Q CB 1.290 30.046 28.738 0.029 0.000 1.229 81 Q HN 0.874 nan 8.270 nan 0.000 0.433 82 G N 1.601 110.424 108.800 0.039 0.000 2.425 82 G HA2 0.496 4.456 3.960 -0.000 0.000 0.302 82 G HA3 0.496 4.456 3.960 -0.000 0.000 0.302 82 G C -1.395 173.511 174.900 0.010 0.000 1.159 82 G CA -0.492 44.618 45.100 0.017 0.000 0.865 82 G HN 0.646 nan 8.290 nan 0.000 0.515 83 V N 2.342 122.254 119.914 -0.004 0.000 2.524 83 V HA 0.383 4.503 4.120 -0.000 0.000 0.297 83 V C -0.183 175.906 176.094 -0.007 0.000 1.035 83 V CA -1.179 61.121 62.300 0.001 0.000 0.867 83 V CB 1.024 32.854 31.823 0.012 0.000 1.004 83 V HN 0.822 nan 8.190 nan 0.000 0.426 84 N N 5.073 123.771 118.700 -0.003 0.000 2.412 84 N HA 0.111 4.851 4.740 -0.000 0.000 0.254 84 N C 1.315 176.816 175.510 -0.016 0.000 1.232 84 N CA 0.324 53.371 53.050 -0.006 0.000 0.880 84 N CB 1.051 39.535 38.487 -0.004 0.000 1.076 84 N HN 0.863 nan 8.380 nan 0.000 0.458 85 L N 2.081 123.296 121.223 -0.013 0.000 2.552 85 L HA -0.019 4.321 4.340 -0.000 0.000 0.227 85 L C 1.960 178.798 176.870 -0.054 0.000 1.146 85 L CA 0.798 55.619 54.840 -0.031 0.000 0.858 85 L CB -0.462 41.595 42.059 -0.004 0.000 0.969 85 L HN 0.568 nan 8.230 nan 0.000 0.451 86 K N 0.348 120.726 120.400 -0.037 0.000 2.025 86 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 86 K C 1.229 177.796 176.600 -0.054 0.000 1.049 86 K CA 1.409 57.672 56.287 -0.040 0.000 0.933 86 K CB -0.279 32.208 32.500 -0.022 0.000 0.714 86 K HN 0.163 nan 8.250 nan 0.000 0.438 87 D N 1.573 121.947 120.400 -0.043 0.000 2.108 87 D HA -0.196 4.444 4.640 -0.000 0.000 0.190 87 D C 2.010 178.244 176.300 -0.109 0.000 0.995 87 D CA 1.151 55.127 54.000 -0.040 0.000 0.834 87 D CB -0.571 40.223 40.800 -0.010 0.000 0.967 87 D HN 0.099 nan 8.370 nan 0.000 0.446 88 L N 1.242 122.377 121.223 -0.148 0.000 2.123 88 L HA -0.265 4.075 4.340 -0.000 0.000 0.217 88 L C 2.231 178.786 176.870 -0.525 0.000 1.081 88 L CA 1.757 56.400 54.840 -0.328 0.000 0.772 88 L CB -0.995 40.944 42.059 -0.200 0.000 0.890 88 L HN 0.048 nan 8.230 nan 0.000 0.437 89 A N -1.325 121.323 122.820 -0.287 0.000 2.139 89 A HA -0.279 4.041 4.320 -0.000 0.000 0.221 89 A C 2.381 179.811 177.584 -0.257 0.000 1.159 89 A CA 1.536 53.433 52.037 -0.234 0.000 0.662 89 A CB -0.747 18.183 19.000 -0.117 0.000 0.796 89 A HN 0.496 nan 8.150 nan 0.000 0.463 90 R N -1.072 119.254 120.500 -0.291 0.000 2.198 90 R HA -0.196 4.144 4.340 -0.000 0.000 0.258 90 R C -0.389 175.938 176.300 0.046 0.000 1.173 90 R CA 1.769 57.818 56.100 -0.086 0.000 0.991 90 R CB -0.299 30.063 30.300 0.103 0.000 0.879 90 R HN 0.691 nan 8.270 nan 0.000 0.460 91 F N -2.793 117.165 119.950 0.013 0.000 2.665 91 F HA 0.462 4.989 4.527 0.000 0.000 0.308 91 F C -1.063 174.745 175.800 0.014 0.000 1.112 91 F CA -1.437 56.570 58.000 0.012 0.000 0.972 91 F CB 1.233 40.240 39.000 0.012 0.000 1.295 91 F HN -0.308 nan 8.300 nan 0.000 0.440 92 E N 0.898 121.229 120.200 0.218 0.000 2.242 92 E HA 0.727 5.077 4.350 -0.000 0.000 0.275 92 E C 0.298 177.007 176.600 0.182 0.000 1.002 92 E CA 0.059 56.546 56.400 0.145 0.000 0.841 92 E CB 1.769 31.515 29.700 0.077 0.000 1.109 92 E HN 1.102 nan 8.360 nan 0.000 0.394 93 G N 2.654 111.540 108.800 0.143 0.000 2.181 93 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.098 93 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.098 93 G C -1.032 173.942 174.900 0.124 0.000 1.237 93 G CA -0.363 44.810 45.100 0.123 0.000 1.238 93 G HN 0.514 nan 8.290 nan 0.000 0.468 94 E N 0.540 120.819 120.200 0.132 0.000 3.132 94 E HA 0.448 4.798 4.350 -0.000 0.000 0.241 94 E C 0.154 176.843 176.600 0.149 0.000 1.196 94 E CA -0.443 56.026 56.400 0.114 0.000 0.869 94 E CB 1.177 30.918 29.700 0.067 0.000 1.387 94 E HN 1.090 nan 8.360 nan 0.000 0.393 95 V N 2.306 122.362 119.914 0.237 0.000 2.694 95 V HA 0.376 4.496 4.120 -0.000 0.000 0.306 95 V C -0.190 176.002 176.094 0.163 0.000 1.054 95 V CA 1.057 63.540 62.300 0.306 0.000 1.161 95 V CB 0.854 32.892 31.823 0.359 0.000 0.916 95 V HN 0.607 nan 8.190 nan 0.000 0.490 96 T N 3.302 117.933 114.554 0.129 0.000 2.816 96 T HA 0.692 5.042 4.350 -0.000 0.000 0.299 96 T C -3.236 171.505 174.700 0.067 0.000 1.230 96 T CA -1.900 60.243 62.100 0.072 0.000 1.007 96 T CB 1.776 70.671 68.868 0.044 0.000 1.289 96 T HN 0.590 nan 8.240 nan 0.000 0.508 97 P HA 0.341 nan 4.420 nan 0.000 0.269 97 P C 0.519 177.855 177.300 0.060 0.000 1.209 97 P CA 0.661 63.806 63.100 0.076 0.000 0.776 97 P CB 0.670 32.444 31.700 0.124 0.000 0.876 98 E N 1.742 121.974 120.200 0.054 0.000 3.881 98 E HA -0.271 4.079 4.350 -0.000 0.000 0.165 98 E C 0.826 177.432 176.600 0.009 0.000 1.025 98 E CA 1.232 57.652 56.400 0.032 0.000 2.665 98 E CB -2.264 27.456 29.700 0.032 0.000 1.584 98 E HN 0.179 nan 8.360 nan 0.000 0.579 99 L N 0.300 121.523 121.223 0.001 0.000 2.189 99 L HA 0.055 4.395 4.340 -0.000 0.000 0.214 99 L C 2.218 179.060 176.870 -0.047 0.000 1.097 99 L CA 2.248 57.062 54.840 -0.043 0.000 0.764 99 L CB -0.439 41.594 42.059 -0.043 0.000 0.900 99 L HN 0.536 nan 8.230 nan 0.000 0.436 100 L N -1.496 119.743 121.223 0.027 0.000 2.071 100 L HA -0.036 4.304 4.340 -0.000 0.000 0.201 100 L C 2.606 179.504 176.870 0.047 0.000 1.076 100 L CA 1.844 56.729 54.840 0.075 0.000 0.755 100 L CB -1.033 41.093 42.059 0.112 0.000 0.915 100 L HN 0.256 nan 8.230 nan 0.000 0.445 101 V N -0.203 119.733 119.914 0.038 0.000 2.453 101 V HA -0.223 3.897 4.120 -0.000 0.000 0.252 101 V C 1.920 178.020 176.094 0.011 0.000 1.068 101 V CA 1.236 63.553 62.300 0.028 0.000 1.070 101 V CB -0.635 31.204 31.823 0.027 0.000 0.664 101 V HN 0.381 nan 8.190 nan 0.000 0.461 102 R N 1.256 121.753 120.500 -0.005 0.000 4.874 102 R HA 0.471 4.811 4.340 -0.000 0.000 0.173 102 R C 0.188 176.471 176.300 -0.029 0.000 2.034 102 R CA 0.767 56.854 56.100 -0.022 0.000 1.630 102 R CB -0.839 29.438 30.300 -0.039 0.000 1.372 102 R HN 0.858 nan 8.270 nan 0.000 0.843 103 A N -1.498 121.319 122.820 -0.005 0.000 3.117 103 A HA 0.150 4.470 4.320 -0.000 0.000 0.249 103 A C 0.878 178.483 177.584 0.035 0.000 1.021 103 A CA -0.375 51.667 52.037 0.009 0.000 0.550 103 A CB -1.149 17.849 19.000 -0.005 0.000 1.701 103 A HN 0.385 nan 8.150 nan 0.000 0.846 104 G N -0.408 108.428 108.800 0.060 0.000 3.911 104 G HA2 0.023 3.983 3.960 -0.000 0.000 0.245 104 G HA3 0.023 3.983 3.960 -0.000 0.000 0.245 104 G C 0.456 175.387 174.900 0.051 0.000 0.892 104 G CA 2.307 47.447 45.100 0.067 0.000 0.727 104 G HN 1.535 nan 8.290 nan 0.000 1.411 105 L N -1.447 119.811 121.223 0.059 0.000 2.333 105 L HA 0.841 5.181 4.340 -0.000 0.000 0.263 105 L C 0.554 177.450 176.870 0.044 0.000 1.014 105 L CA -0.389 54.477 54.840 0.044 0.000 0.820 105 L CB 1.885 43.968 42.059 0.041 0.000 1.352 105 L HN 0.389 nan 8.230 nan 0.000 0.421 106 L N -0.235 121.008 121.223 0.034 0.000 1.866 106 L HA -0.136 4.204 4.340 -0.000 0.000 0.501 106 L C -0.461 176.426 176.870 0.027 0.000 0.725 106 L CA 1.318 56.178 54.840 0.034 0.000 3.160 106 L CB -0.747 41.339 42.059 0.044 0.000 0.737 106 L HN 0.830 nan 8.230 nan 0.000 0.753 107 K N 1.858 122.272 120.400 0.023 0.000 4.087 107 K HA -0.288 4.032 4.320 -0.000 0.000 0.326 107 K C 0.596 177.202 176.600 0.010 0.000 0.766 107 K CA 1.090 57.386 56.287 0.015 0.000 0.874 107 K CB -0.713 31.792 32.500 0.007 0.000 1.805 107 K HN 0.513 nan 8.250 nan 0.000 0.371 108 K N 0.519 120.927 120.400 0.013 0.000 3.548 108 K HA -0.242 4.078 4.320 -0.000 0.000 0.303 108 K C 1.440 178.043 176.600 0.005 0.000 1.234 108 K CA 1.918 58.202 56.287 -0.004 0.000 1.024 108 K CB -1.994 30.487 32.500 -0.032 0.000 1.306 108 K HN 0.890 nan 8.250 nan 0.000 0.423 109 G N -0.282 108.532 108.800 0.022 0.000 2.601 109 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.214 109 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.214 109 G C 0.318 175.269 174.900 0.085 0.000 1.132 109 G CA 0.992 46.112 45.100 0.033 0.000 0.761 109 G HN 0.354 nan 8.290 nan 0.000 0.550 110 Y N -1.473 118.756 120.300 -0.118 0.000 2.885 110 Y HA -0.244 4.306 4.550 0.000 0.000 0.452 110 Y C 0.602 176.325 175.900 -0.296 0.000 1.222 110 Y CA -0.193 57.783 58.100 -0.207 0.000 2.277 110 Y CB -0.939 37.371 38.460 -0.251 0.000 1.631 110 Y HN 0.337 nan 8.280 nan 0.000 0.611 111 R N 1.172 121.126 120.500 -0.910 0.000 3.342 111 R HA -0.013 4.327 4.340 -0.000 0.000 0.216 111 R C 0.060 176.126 176.300 -0.389 0.000 0.720 111 R CA 1.036 56.389 56.100 -1.245 0.000 0.995 111 R CB -0.644 28.513 30.300 -1.906 0.000 0.982 111 R HN 0.482 nan 8.270 nan 0.000 0.358 112 L N 3.221 124.460 121.223 0.026 0.000 2.326 112 L HA 0.304 4.644 4.340 -0.000 0.000 0.278 112 L C 0.047 176.977 176.870 0.099 0.000 1.092 112 L CA -0.335 54.567 54.840 0.103 0.000 0.810 112 L CB 0.755 42.893 42.059 0.130 0.000 1.153 112 L HN 0.611 nan 8.230 nan 0.000 0.439 113 K N 6.236 126.652 120.400 0.026 0.000 2.675 113 K HA 0.265 4.585 4.320 -0.000 0.000 0.224 113 K C -0.740 175.766 176.600 -0.157 0.000 1.003 113 K CA -0.709 55.530 56.287 -0.081 0.000 1.034 113 K CB 0.979 33.480 32.500 0.002 0.000 1.218 113 K HN 0.574 nan 8.250 nan 0.000 0.507 114 I N 3.902 124.282 120.570 -0.317 0.000 2.588 114 I HA 0.258 4.428 4.170 -0.000 0.000 0.283 114 I C -1.013 175.046 176.117 -0.097 0.000 1.119 114 I CA 0.047 61.238 61.300 -0.181 0.000 1.419 114 I CB 0.345 38.253 38.000 -0.153 0.000 1.394 114 I HN 0.539 nan 8.210 nan 0.000 0.562 115 L N 5.138 126.350 121.223 -0.018 0.000 2.461 115 L HA 1.065 5.405 4.340 -0.000 0.000 0.242 115 L C 0.729 177.614 176.870 0.024 0.000 1.143 115 L CA -0.233 54.617 54.840 0.017 0.000 0.984 115 L CB -0.162 41.895 42.059 -0.002 0.000 1.573 115 L HN 1.125 nan 8.230 nan 0.000 0.404 116 G N -0.509 108.304 108.800 0.021 0.000 2.596 116 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.295 116 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.295 116 G C -0.134 174.772 174.900 0.010 0.000 1.240 116 G CA 0.552 45.660 45.100 0.012 0.000 0.985 116 G HN 0.963 nan 8.290 nan 0.000 0.555 117 E N 1.376 121.578 120.200 0.004 0.000 2.366 117 E HA 0.493 4.843 4.350 -0.000 0.000 0.266 117 E C 0.670 177.268 176.600 -0.004 0.000 1.051 117 E CA 0.542 56.942 56.400 0.000 0.000 0.884 117 E CB 1.066 30.765 29.700 -0.001 0.000 1.006 117 E HN 1.759 nan 8.360 nan 0.000 0.417 118 G N 1.729 110.526 108.800 -0.006 0.000 2.316 118 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.349 118 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.349 118 G C -1.403 173.491 174.900 -0.011 0.000 1.274 118 G CA -0.882 44.211 45.100 -0.012 0.000 1.018 118 G HN 0.391 nan 8.290 nan 0.000 0.486 119 E N 0.342 120.532 120.200 -0.017 0.000 2.235 119 E HA 0.576 4.926 4.350 -0.000 0.000 0.252 119 E C 0.337 176.925 176.600 -0.021 0.000 0.886 119 E CA -0.105 56.285 56.400 -0.015 0.000 0.767 119 E CB 1.360 31.051 29.700 -0.015 0.000 1.205 119 E HN 1.190 nan 8.360 nan 0.000 0.421 120 A N 3.814 126.626 122.820 -0.015 0.000 2.515 120 A HA 0.077 4.397 4.320 -0.000 0.000 0.263 120 A C 0.446 178.016 177.584 -0.022 0.000 1.096 120 A CA -0.015 52.012 52.037 -0.016 0.000 0.769 120 A CB -0.074 18.926 19.000 0.001 0.000 1.040 120 A HN 0.275 nan 8.150 nan 0.000 0.505 121 K N 2.956 123.335 120.400 -0.035 0.000 2.336 121 K HA 0.236 4.556 4.320 -0.000 0.000 0.262 121 K C -2.234 174.355 176.600 -0.018 0.000 0.992 121 K CA -1.252 55.017 56.287 -0.030 0.000 0.927 121 K CB 0.184 32.658 32.500 -0.044 0.000 0.956 121 K HN 0.480 nan 8.250 nan 0.000 0.495 122 P HA 0.121 nan 4.420 nan 0.000 0.268 122 P C -1.195 176.107 177.300 0.003 0.000 1.541 122 P CA -0.103 62.994 63.100 -0.005 0.000 1.093 122 P CB -0.337 31.360 31.700 -0.005 0.000 1.551 123 L N -0.494 120.734 121.223 0.009 0.000 2.591 123 L HA 0.535 4.875 4.340 -0.000 0.000 0.257 123 L C -1.056 175.836 176.870 0.037 0.000 0.935 123 L CA -1.153 53.703 54.840 0.026 0.000 0.873 123 L CB 2.008 44.090 42.059 0.038 0.000 1.397 123 L HN -0.153 nan 8.230 nan 0.000 0.414 124 K N 2.119 122.545 120.400 0.044 0.000 2.339 124 K HA 0.449 4.769 4.320 -0.000 0.000 0.286 124 K C -0.591 176.060 176.600 0.085 0.000 1.050 124 K CA -0.305 56.012 56.287 0.050 0.000 0.956 124 K CB 1.798 34.320 32.500 0.037 0.000 0.990 124 K HN 0.587 nan 8.250 nan 0.000 0.475 125 V N 3.282 123.267 119.914 0.118 0.000 2.378 125 V HA 0.294 4.414 4.120 -0.000 0.000 0.288 125 V C -0.488 175.742 176.094 0.227 0.000 1.016 125 V CA -0.797 61.603 62.300 0.168 0.000 0.840 125 V CB 1.524 33.458 31.823 0.185 0.000 0.994 125 V HN 0.373 nan 8.190 nan 0.000 0.431 126 V N 6.655 126.653 119.914 0.139 0.000 2.427 126 V HA 0.821 4.941 4.120 -0.000 0.000 0.268 126 V C 0.837 176.948 176.094 0.028 0.000 1.046 126 V CA 0.730 63.090 62.300 0.099 0.000 0.970 126 V CB -0.007 31.836 31.823 0.033 0.000 1.001 126 V HN 1.308 nan 8.190 nan 0.000 0.476 127 A N 3.279 126.100 122.820 0.002 0.000 2.539 127 A HA 0.724 5.044 4.320 -0.000 0.000 0.272 127 A C 0.437 177.883 177.584 -0.231 0.000 1.286 127 A CA -0.395 51.514 52.037 -0.213 0.000 0.792 127 A CB 1.121 19.722 19.000 -0.666 0.000 1.355 127 A HN 0.762 nan 8.150 nan 0.000 0.472 128 H N -0.984 118.020 119.070 -0.111 0.000 3.058 128 H HA 0.572 5.128 4.556 -0.000 0.000 0.258 128 H C 0.133 175.498 175.328 0.062 0.000 1.015 128 H CA 1.117 57.174 56.048 0.015 0.000 1.210 128 H CB 1.165 30.939 29.762 0.020 0.000 1.481 128 H HN 0.954 nan 8.280 nan 0.000 0.492 129 A N 0.381 123.196 122.820 -0.009 0.000 2.571 129 A HA 0.465 4.785 4.320 -0.000 0.000 0.296 129 A C -2.017 175.401 177.584 -0.275 0.000 1.005 129 A CA -0.647 51.376 52.037 -0.023 0.000 0.682 129 A CB 0.305 19.252 19.000 -0.089 0.000 1.292 129 A HN 0.043 nan 8.150 nan 0.000 0.420 130 F N 1.448 121.390 119.950 -0.012 0.000 2.540 130 F HA 0.580 5.107 4.527 -0.000 0.000 0.317 130 F C 1.119 176.899 175.800 -0.032 0.000 1.104 130 F CA -0.204 57.788 58.000 -0.013 0.000 0.913 130 F CB 2.454 41.448 39.000 -0.009 0.000 1.170 130 F HN 0.700 nan 8.300 nan 0.000 0.450 131 S N 1.671 117.443 115.700 0.120 0.000 2.573 131 S HA 0.086 4.556 4.470 -0.000 0.000 0.277 131 S C 1.255 175.902 174.600 0.078 0.000 1.346 131 S CA -0.661 57.576 58.200 0.061 0.000 1.034 131 S CB 1.140 64.359 63.200 0.032 0.000 0.879 131 S HN 0.873 nan 8.310 nan 0.000 0.528 132 K N 1.129 121.552 120.400 0.038 0.000 2.015 132 K HA -0.235 4.085 4.320 -0.000 0.000 0.220 132 K C 2.445 179.060 176.600 0.026 0.000 1.055 132 K CA 2.037 58.339 56.287 0.024 0.000 0.951 132 K CB -0.827 31.677 32.500 0.008 0.000 0.725 132 K HN 0.689 nan 8.250 nan 0.000 0.449 133 S N -0.165 115.550 115.700 0.024 0.000 2.365 133 S HA -0.234 4.236 4.470 -0.000 0.000 0.225 133 S C 1.995 176.619 174.600 0.039 0.000 1.039 133 S CA 1.767 59.980 58.200 0.022 0.000 1.033 133 S CB -0.495 62.715 63.200 0.017 0.000 0.887 133 S HN 0.498 nan 8.310 nan 0.000 0.447 134 A N 1.947 124.811 122.820 0.073 0.000 1.917 134 A HA -0.046 4.274 4.320 -0.000 0.000 0.219 134 A C 2.281 179.932 177.584 0.112 0.000 1.182 134 A CA 1.663 53.773 52.037 0.122 0.000 0.633 134 A CB -0.922 18.199 19.000 0.202 0.000 0.819 134 A HN 0.567 nan 8.150 nan 0.000 0.448 135 L N -0.197 121.067 121.223 0.070 0.000 1.948 135 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 135 L C 2.563 179.397 176.870 -0.061 0.000 1.074 135 L CA 2.374 57.169 54.840 -0.074 0.000 0.753 135 L CB -1.214 40.786 42.059 -0.098 0.000 0.888 135 L HN 0.455 nan 8.230 nan 0.000 0.432 136 E N 0.107 120.287 120.200 -0.033 0.000 2.169 136 E HA -0.274 4.076 4.350 -0.000 0.000 0.202 136 E C 1.991 178.578 176.600 -0.023 0.000 1.016 136 E CA 1.181 57.563 56.400 -0.029 0.000 0.817 136 E CB -0.300 29.390 29.700 -0.016 0.000 0.736 136 E HN 0.472 nan 8.360 nan 0.000 0.462 137 K N 0.333 120.728 120.400 -0.008 0.000 2.057 137 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 137 K C 2.155 178.748 176.600 -0.011 0.000 1.049 137 K CA 1.086 57.371 56.287 -0.003 0.000 0.931 137 K CB -0.194 32.313 32.500 0.012 0.000 0.714 137 K HN 0.228 nan 8.250 nan 0.000 0.440 138 L N -1.443 119.768 121.223 -0.019 0.000 2.728 138 L HA 0.309 4.649 4.340 -0.000 0.000 0.238 138 L C 1.609 178.448 176.870 -0.052 0.000 1.143 138 L CA 0.394 55.218 54.840 -0.028 0.000 0.937 138 L CB 0.000 42.051 42.059 -0.014 0.000 1.225 138 L HN -0.152 nan 8.230 nan 0.000 0.507 139 K N 1.677 122.040 120.400 -0.062 0.000 2.360 139 K HA -0.020 4.300 4.320 -0.000 0.000 0.201 139 K C 1.420 177.993 176.600 -0.044 0.000 1.046 139 K CA 1.105 57.352 56.287 -0.066 0.000 0.940 139 K CB 0.031 32.493 32.500 -0.063 0.000 0.748 139 K HN 0.517 nan 8.250 nan 0.000 0.465 140 A N 0.569 123.369 122.820 -0.034 0.000 2.359 140 A HA 0.451 4.771 4.320 -0.000 0.000 0.240 140 A C -0.024 177.547 177.584 -0.023 0.000 1.306 140 A CA 0.377 52.399 52.037 -0.025 0.000 0.898 140 A CB -0.237 18.751 19.000 -0.019 0.000 0.956 140 A HN 0.413 nan 8.150 nan 0.000 0.497 141 A N -1.997 120.806 122.820 -0.027 0.000 1.165 141 A HA 0.506 4.826 4.320 -0.000 0.000 0.252 141 A C 0.221 177.792 177.584 -0.021 0.000 0.665 141 A CA 0.153 52.177 52.037 -0.022 0.000 1.244 141 A CB -0.894 18.097 19.000 -0.015 0.000 1.036 141 A HN 2.252 nan 8.150 nan 0.000 0.620 142 G N -0.435 108.349 108.800 -0.028 0.000 2.323 142 G HA2 0.768 4.728 3.960 -0.000 0.000 0.291 142 G HA3 0.768 4.728 3.960 -0.000 0.000 0.291 142 G C 0.123 174.999 174.900 -0.040 0.000 1.278 142 G CA 0.357 45.443 45.100 -0.022 0.000 0.860 142 G HN 1.999 nan 8.290 nan 0.000 0.504 143 G N -1.148 107.632 108.800 -0.033 0.000 2.400 143 G HA2 0.523 4.483 3.960 -0.000 0.000 0.301 143 G HA3 0.523 4.483 3.960 -0.000 0.000 0.301 143 G C -0.266 174.538 174.900 -0.159 0.000 1.154 143 G CA -0.154 44.914 45.100 -0.052 0.000 0.852 143 G HN 0.495 nan 8.290 nan 0.000 0.511 144 E N 0.379 120.476 120.200 -0.172 0.000 2.585 144 E HA 0.226 4.576 4.350 -0.000 0.000 0.206 144 E C -2.079 174.429 176.600 -0.152 0.000 1.007 144 E CA -1.141 55.079 56.400 -0.301 0.000 1.028 144 E CB 0.443 30.009 29.700 -0.223 0.000 1.087 144 E HN 0.327 nan 8.360 nan 0.000 0.455 145 P HA 0.056 nan 4.420 nan 0.000 0.276 145 P C -0.545 176.859 177.300 0.173 0.000 1.235 145 P CA -0.068 63.068 63.100 0.059 0.000 0.772 145 P CB 1.589 33.330 31.700 0.069 0.000 0.871 146 V N 3.648 123.635 119.914 0.122 0.000 3.856 146 V HA 0.375 4.495 4.120 -0.000 0.000 0.302 146 V C 0.507 176.632 176.094 0.051 0.000 1.389 146 V CA -0.825 61.578 62.300 0.173 0.000 0.964 146 V CB 0.693 32.630 31.823 0.190 0.000 1.227 146 V HN 0.588 nan 8.190 nan 0.000 0.474 147 L N 1.060 122.324 121.223 0.068 0.000 4.843 147 L HA -0.130 4.210 4.340 -0.000 0.000 0.054 147 L C -0.236 176.636 176.870 0.003 0.000 2.094 147 L CA 1.847 56.721 54.840 0.056 0.000 2.013 147 L CB -1.472 40.635 42.059 0.079 0.000 2.335 147 L HN 0.969 nan 8.230 nan 0.000 0.763 148 L N -2.446 118.802 121.223 0.042 0.000 2.643 148 L HA 0.663 5.003 4.340 -0.000 0.000 0.257 148 L C -0.753 176.144 176.870 0.046 0.000 0.922 148 L CA -0.495 54.369 54.840 0.040 0.000 0.909 148 L CB 1.082 43.186 42.059 0.074 0.000 1.424 148 L HN 0.872 nan 8.230 nan 0.000 0.422 149 E N 2.056 122.278 120.200 0.035 0.000 3.374 149 E HA 0.834 5.184 4.350 -0.000 0.000 0.223 149 E C -0.807 175.811 176.600 0.030 0.000 1.210 149 E CA 0.422 56.841 56.400 0.033 0.000 0.987 149 E CB 0.680 30.395 29.700 0.026 0.000 1.322 149 E HN 1.247 nan 8.360 nan 0.000 0.404 150 A N 0.000 122.842 122.820 0.036 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 150 A CA 0.000 52.057 52.037 0.033 0.000 0.836 150 A CB 0.000 19.017 19.000 0.029 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486