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 3eub_1_2 DATA FIRST_RESID 2 DATA SEQUENCE TADELVFFVN GKKVVEKNAD PETTLLAYLR RKLGLRGTKL GCGEGGCGAC DATA SEQUENCE TVMLSKYDRL QDKIIHFSAN ACLAPICTLH HVAVTTVEGI GSTKTRLHPV DATA SEQUENCE QERIAKSHGS QCGFCTPGIV MSMYTLLRNQ PEPTVEEIED AFQGNLCRCT DATA SEQUENCE GYRPILQGFR TFAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.695 174.700 -0.008 0.000 1.109 2 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 2 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 3 A N 1.519 124.334 122.820 -0.008 0.000 2.325 3 A HA 0.795 5.115 4.320 0.000 0.000 0.333 3 A C -0.115 177.458 177.584 -0.019 0.000 1.155 3 A CA -0.597 51.431 52.037 -0.015 0.000 0.814 3 A CB 0.743 19.736 19.000 -0.011 0.000 1.206 3 A HN 0.644 nan 8.150 nan 0.000 0.482 4 D N 0.595 120.974 120.400 -0.035 0.000 2.371 4 D HA 0.337 4.977 4.640 0.000 0.000 0.242 4 D C -0.075 176.203 176.300 -0.037 0.000 1.218 4 D CA 0.236 54.210 54.000 -0.043 0.000 0.945 4 D CB 0.557 41.309 40.800 -0.081 0.000 1.137 4 D HN 0.580 nan 8.370 nan 0.000 0.464 5 E N 0.200 120.389 120.200 -0.018 0.000 2.331 5 E HA 0.281 4.631 4.350 0.000 0.000 0.272 5 E C -0.810 175.806 176.600 0.026 0.000 1.036 5 E CA -0.704 55.706 56.400 0.016 0.000 0.864 5 E CB 1.199 30.924 29.700 0.042 0.000 1.035 5 E HN 0.183 nan 8.360 nan 0.000 0.408 6 L N 3.648 124.912 121.223 0.068 0.000 2.276 6 L HA 0.279 4.619 4.340 0.000 0.000 0.286 6 L C -1.190 175.826 176.870 0.244 0.000 1.061 6 L CA -0.422 54.524 54.840 0.177 0.000 0.807 6 L CB 1.300 43.435 42.059 0.127 0.000 1.177 6 L HN 0.252 nan 8.230 nan 0.000 0.429 7 V N 7.209 127.336 119.914 0.355 0.000 2.409 7 V HA 0.552 4.672 4.120 0.000 0.000 0.290 7 V C -0.465 175.735 176.094 0.176 0.000 1.017 7 V CA -0.388 61.979 62.300 0.111 0.000 0.841 7 V CB 0.814 32.665 31.823 0.048 0.000 1.003 7 V HN 0.715 nan 8.190 nan 0.000 0.426 8 F N 2.625 122.523 119.950 -0.087 0.000 2.715 8 F HA 0.884 5.411 4.527 0.000 0.000 0.318 8 F C -1.662 174.073 175.800 -0.109 0.000 1.141 8 F CA -1.372 56.638 58.000 0.016 0.000 0.950 8 F CB 1.535 40.538 39.000 0.004 0.000 1.374 8 F HN 0.219 nan 8.300 nan 0.000 0.477 9 F N 0.968 120.991 119.950 0.123 0.000 2.522 9 F HA 0.754 5.281 4.527 0.000 0.000 0.324 9 F C -0.579 175.263 175.800 0.070 0.000 1.077 9 F CA -1.131 56.873 58.000 0.007 0.000 0.944 9 F CB 2.310 41.328 39.000 0.030 0.000 1.175 9 F HN 0.350 nan 8.300 nan 0.000 0.468 10 V N 2.792 122.781 119.914 0.125 0.000 2.569 10 V HA 0.283 4.403 4.120 0.000 0.000 0.301 10 V C -0.715 175.439 176.094 0.099 0.000 1.044 10 V CA -1.466 60.910 62.300 0.127 0.000 0.874 10 V CB 1.511 33.390 31.823 0.094 0.000 1.002 10 V HN 0.808 nan 8.190 nan 0.000 0.424 11 N N 3.746 122.500 118.700 0.090 0.000 2.714 11 N HA -0.220 4.520 4.740 0.000 0.000 0.252 11 N C 1.259 176.823 175.510 0.091 0.000 1.014 11 N CA 1.566 54.652 53.050 0.059 0.000 0.735 11 N CB -1.034 37.468 38.487 0.024 0.000 0.924 11 N HN 1.650 nan 8.380 nan 0.000 0.540 12 G N -1.491 107.398 108.800 0.148 0.000 2.189 12 G HA2 -0.394 3.566 3.960 0.000 0.000 0.267 12 G HA3 -0.394 3.566 3.960 0.000 0.000 0.267 12 G C 0.092 175.183 174.900 0.319 0.000 0.975 12 G CA 1.078 46.289 45.100 0.185 0.000 0.644 12 G HN 0.703 nan 8.290 nan 0.000 0.537 13 K N 0.602 121.146 120.400 0.239 0.000 2.307 13 K HA 0.560 4.880 4.320 0.000 0.000 0.263 13 K C 0.389 176.883 176.600 -0.178 0.000 0.973 13 K CA -0.845 55.497 56.287 0.092 0.000 0.846 13 K CB 0.750 33.256 32.500 0.010 0.000 1.100 13 K HN 0.152 nan 8.250 nan 0.000 0.438 14 K N 2.932 123.059 120.400 -0.455 0.000 2.451 14 K HA 0.111 4.431 4.320 0.000 0.000 0.280 14 K C -1.080 175.132 176.600 -0.647 0.000 1.020 14 K CA -0.198 55.433 56.287 -1.093 0.000 1.008 14 K CB 0.490 32.514 32.500 -0.792 0.000 0.917 14 K HN 0.327 nan 8.250 nan 0.000 0.478 15 V N 5.558 125.015 119.914 -0.760 0.000 2.378 15 V HA 0.223 4.344 4.120 0.000 0.000 0.288 15 V C -0.672 175.144 176.094 -0.462 0.000 1.016 15 V CA -0.957 60.986 62.300 -0.595 0.000 0.840 15 V CB 1.641 32.914 31.823 -0.917 0.000 0.994 15 V HN 0.496 nan 8.190 nan 0.000 0.431 16 V N 4.039 123.809 119.914 -0.241 0.000 2.294 16 V HA 0.383 4.503 4.120 0.000 0.000 0.272 16 V C -0.007 176.064 176.094 -0.040 0.000 1.027 16 V CA -0.557 61.673 62.300 -0.117 0.000 0.823 16 V CB 1.333 33.112 31.823 -0.073 0.000 1.030 16 V HN 0.940 nan 8.190 nan 0.000 0.457 17 E N 4.026 124.230 120.200 0.006 0.000 2.046 17 E HA 0.309 4.659 4.350 0.000 0.000 0.279 17 E C 0.689 177.326 176.600 0.062 0.000 0.989 17 E CA -0.120 56.325 56.400 0.076 0.000 0.798 17 E CB 1.139 30.907 29.700 0.113 0.000 1.086 17 E HN 0.511 nan 8.360 nan 0.000 0.399 18 K N 2.973 123.404 120.400 0.052 0.000 2.365 18 K HA 0.128 4.448 4.320 0.000 0.000 0.197 18 K C -0.011 176.609 176.600 0.034 0.000 1.042 18 K CA 0.406 56.714 56.287 0.035 0.000 0.987 18 K CB 0.343 32.858 32.500 0.025 0.000 0.779 18 K HN 0.358 nan 8.250 nan 0.000 0.484 19 N N 0.741 119.472 118.700 0.051 0.000 2.599 19 N HA 0.139 4.879 4.740 0.000 0.000 0.309 19 N C -1.232 174.313 175.510 0.059 0.000 1.743 19 N CA -0.129 52.948 53.050 0.046 0.000 0.918 19 N CB 1.343 39.857 38.487 0.046 0.000 1.339 19 N HN 0.019 nan 8.380 nan 0.000 0.493 20 A N 0.611 123.461 122.820 0.050 0.000 2.545 20 A HA 0.003 4.323 4.320 0.000 0.000 0.253 20 A C 0.349 177.952 177.584 0.032 0.000 1.074 20 A CA 0.307 52.371 52.037 0.045 0.000 0.760 20 A CB 0.221 19.226 19.000 0.008 0.000 1.005 20 A HN 0.222 nan 8.150 nan 0.000 0.506 21 D N 3.468 123.898 120.400 0.049 0.000 2.277 21 D HA 0.286 4.926 4.640 0.000 0.000 0.249 21 D C -1.667 174.643 176.300 0.017 0.000 1.134 21 D CA -1.689 52.332 54.000 0.034 0.000 0.863 21 D CB 1.487 42.315 40.800 0.048 0.000 1.143 21 D HN 0.184 nan 8.370 nan 0.000 0.458 22 P HA -0.071 nan 4.420 nan 0.000 0.220 22 P C 0.477 177.774 177.300 -0.004 0.000 1.148 22 P CA 0.940 64.035 63.100 -0.010 0.000 0.803 22 P CB 0.317 32.011 31.700 -0.010 0.000 0.782 23 E N -1.440 118.766 120.200 0.009 0.000 2.511 23 E HA 0.006 4.356 4.350 0.000 0.000 0.196 23 E C 0.057 176.673 176.600 0.026 0.000 1.066 23 E CA 0.302 56.711 56.400 0.015 0.000 0.871 23 E CB -0.398 29.313 29.700 0.018 0.000 0.863 23 E HN 0.195 nan 8.360 nan 0.000 0.520 24 T N 2.251 116.826 114.554 0.034 0.000 2.779 24 T HA 0.066 4.416 4.350 0.000 0.000 0.296 24 T C 0.323 175.044 174.700 0.035 0.000 0.938 24 T CA -0.209 61.928 62.100 0.062 0.000 1.119 24 T CB 0.810 69.751 68.868 0.121 0.000 0.891 24 T HN 0.156 nan 8.240 nan 0.000 0.526 25 T N 2.241 116.825 114.554 0.050 0.000 2.907 25 T HA 0.196 4.546 4.350 0.000 0.000 0.298 25 T C 1.465 176.201 174.700 0.059 0.000 1.017 25 T CA -0.978 61.143 62.100 0.036 0.000 1.118 25 T CB 0.659 69.552 68.868 0.042 0.000 0.948 25 T HN 0.268 nan 8.240 nan 0.000 0.531 26 L N 2.573 123.803 121.223 0.012 0.000 2.051 26 L HA -0.066 4.274 4.340 0.000 0.000 0.214 26 L C 2.159 179.096 176.870 0.112 0.000 1.076 26 L CA 1.768 56.630 54.840 0.036 0.000 0.758 26 L CB -1.385 40.660 42.059 -0.022 0.000 0.890 26 L HN 0.834 nan 8.230 nan 0.000 0.433 27 L N -0.231 121.037 121.223 0.076 0.000 2.012 27 L HA -0.117 4.223 4.340 0.000 0.000 0.210 27 L C 2.473 179.396 176.870 0.088 0.000 1.073 27 L CA 2.257 57.141 54.840 0.073 0.000 0.748 27 L CB -1.161 40.930 42.059 0.053 0.000 0.891 27 L HN 0.271 nan 8.230 nan 0.000 0.431 28 A N -1.818 121.060 122.820 0.095 0.000 1.969 28 A HA -0.248 4.072 4.320 0.000 0.000 0.218 28 A C 2.274 179.920 177.584 0.103 0.000 1.169 28 A CA 1.600 53.688 52.037 0.085 0.000 0.635 28 A CB -1.116 17.931 19.000 0.078 0.000 0.810 28 A HN 0.629 nan 8.150 nan 0.000 0.445 29 Y N 0.427 120.756 120.300 0.048 0.000 2.181 29 Y HA -0.146 4.404 4.550 0.000 0.000 0.288 29 Y C 2.033 177.977 175.900 0.072 0.000 1.146 29 Y CA 1.877 60.021 58.100 0.074 0.000 1.164 29 Y CB -0.160 38.374 38.460 0.123 0.000 0.982 29 Y HN 0.232 nan 8.280 nan 0.000 0.515 30 L N -0.614 120.740 121.223 0.218 0.000 2.056 30 L HA -0.217 4.123 4.340 0.000 0.000 0.207 30 L C 2.537 179.422 176.870 0.026 0.000 1.078 30 L CA 1.473 56.389 54.840 0.127 0.000 0.749 30 L CB -0.483 41.649 42.059 0.122 0.000 0.901 30 L HN 0.126 nan 8.230 nan 0.000 0.433 31 R N -0.347 120.165 120.500 0.020 0.000 2.062 31 R HA -0.025 4.315 4.340 0.000 0.000 0.226 31 R C 2.274 178.555 176.300 -0.030 0.000 1.125 31 R CA 1.041 57.141 56.100 -0.001 0.000 0.966 31 R CB -0.047 30.261 30.300 0.014 0.000 0.861 31 R HN 0.291 nan 8.270 nan 0.000 0.433 32 R N -0.472 119.997 120.500 -0.052 0.000 2.279 32 R HA 0.130 4.470 4.340 0.000 0.000 0.195 32 R C 1.991 178.208 176.300 -0.139 0.000 0.905 32 R CA 0.095 56.153 56.100 -0.070 0.000 1.044 32 R CB 0.414 30.689 30.300 -0.042 0.000 1.056 32 R HN -0.102 nan 8.270 nan 0.000 0.535 33 K N 0.658 120.903 120.400 -0.258 0.000 2.214 33 K HA 0.162 4.482 4.320 0.000 0.000 0.201 33 K C 1.624 178.041 176.600 -0.306 0.000 1.049 33 K CA 0.830 56.881 56.287 -0.393 0.000 0.978 33 K CB 0.412 32.371 32.500 -0.902 0.000 0.842 33 K HN 0.108 nan 8.250 nan 0.000 0.474 34 L N -0.737 120.333 121.223 -0.256 0.000 2.513 34 L HA 0.179 4.520 4.340 0.000 0.000 0.222 34 L C 1.047 177.876 176.870 -0.068 0.000 1.096 34 L CA 0.586 55.349 54.840 -0.127 0.000 0.857 34 L CB 0.270 42.304 42.059 -0.042 0.000 1.026 34 L HN 0.398 nan 8.230 nan 0.000 0.469 35 G N 0.915 109.678 108.800 -0.061 0.000 2.143 35 G HA2 -0.271 3.689 3.960 0.000 0.000 0.249 35 G HA3 -0.271 3.689 3.960 0.000 0.000 0.249 35 G C 0.165 175.052 174.900 -0.022 0.000 0.981 35 G CA -0.242 44.835 45.100 -0.039 0.000 0.665 35 G HN 0.215 nan 8.290 nan 0.000 0.528 36 L N 0.269 121.483 121.223 -0.014 0.000 2.328 36 L HA 0.470 4.810 4.340 0.000 0.000 0.280 36 L C 1.631 178.494 176.870 -0.011 0.000 1.111 36 L CA -0.630 54.205 54.840 -0.008 0.000 0.909 36 L CB 0.799 42.861 42.059 0.006 0.000 1.277 36 L HN 0.052 nan 8.230 nan 0.000 0.433 37 R N 1.376 121.866 120.500 -0.017 0.000 2.310 37 R HA 0.061 4.401 4.340 0.000 0.000 0.202 37 R C 2.116 178.387 176.300 -0.049 0.000 0.933 37 R CA 0.445 56.531 56.100 -0.023 0.000 1.054 37 R CB 0.155 30.448 30.300 -0.012 0.000 0.985 37 R HN 0.775 nan 8.270 nan 0.000 0.489 38 G N 0.112 108.882 108.800 -0.050 0.000 2.475 38 G HA2 -0.219 3.741 3.960 0.000 0.000 0.220 38 G HA3 -0.219 3.741 3.960 0.000 0.000 0.220 38 G C 0.424 175.260 174.900 -0.105 0.000 1.125 38 G CA 0.854 45.909 45.100 -0.074 0.000 0.755 38 G HN 0.237 nan 8.290 nan 0.000 0.565 39 T N 2.017 116.525 114.554 -0.077 0.000 2.832 39 T HA 0.467 4.818 4.350 0.000 0.000 0.296 39 T C -0.130 174.506 174.700 -0.107 0.000 0.968 39 T CA -0.220 61.833 62.100 -0.078 0.000 1.107 39 T CB 1.556 70.407 68.868 -0.027 0.000 0.916 39 T HN -0.001 nan 8.240 nan 0.000 0.517 40 K N 2.192 122.495 120.400 -0.161 0.000 2.259 40 K HA 0.453 4.773 4.320 0.000 0.000 0.249 40 K C -0.719 175.873 176.600 -0.013 0.000 0.942 40 K CA -1.134 55.032 56.287 -0.200 0.000 0.816 40 K CB 2.356 34.431 32.500 -0.708 0.000 1.155 40 K HN 0.373 nan 8.250 nan 0.000 0.428 41 L N 1.582 122.868 121.223 0.106 0.000 2.278 41 L HA 0.332 4.672 4.340 0.000 0.000 0.287 41 L C 0.868 177.895 176.870 0.262 0.000 1.072 41 L CA 0.709 55.640 54.840 0.151 0.000 0.819 41 L CB 0.738 42.876 42.059 0.131 0.000 1.176 41 L HN 0.874 nan 8.230 nan 0.000 0.435 42 G N 2.544 111.465 108.800 0.201 0.000 2.781 42 G HA2 0.098 4.058 3.960 0.000 0.000 0.208 42 G HA3 0.098 4.058 3.960 0.000 0.000 0.208 42 G C 0.732 175.705 174.900 0.121 0.000 1.099 42 G CA 0.666 45.891 45.100 0.208 0.000 0.776 42 G HN 0.930 nan 8.290 nan 0.000 0.532 43 C N -3.709 115.648 119.300 0.096 0.000 4.794 43 C HA 0.498 4.958 4.460 0.000 0.000 0.378 43 C C 1.882 176.906 174.990 0.057 0.000 1.797 43 C CA 0.289 59.348 59.018 0.068 0.000 1.852 43 C CB -0.064 27.715 27.740 0.065 0.000 2.730 43 C HN 1.486 nan 8.230 nan 0.000 0.580 44 G N 2.695 111.530 108.800 0.060 0.000 2.180 44 G HA2 -0.300 3.660 3.960 0.000 0.000 0.263 44 G HA3 -0.300 3.660 3.960 0.000 0.000 0.263 44 G C 0.237 175.162 174.900 0.042 0.000 0.989 44 G CA 1.509 46.639 45.100 0.049 0.000 0.692 44 G HN 1.302 nan 8.290 nan 0.000 0.526 45 E N -2.332 117.895 120.200 0.044 0.000 2.846 45 E HA 0.449 4.799 4.350 0.000 0.000 0.211 45 E C 1.375 177.998 176.600 0.039 0.000 0.975 45 E CA 0.253 56.675 56.400 0.037 0.000 1.211 45 E CB 0.255 29.976 29.700 0.034 0.000 1.052 45 E HN 1.479 nan 8.360 nan 0.000 0.487 46 G N 0.381 109.208 108.800 0.045 0.000 2.176 46 G HA2 -0.319 3.641 3.960 0.000 0.000 0.253 46 G HA3 -0.319 3.641 3.960 0.000 0.000 0.253 46 G C 0.913 175.844 174.900 0.052 0.000 0.979 46 G CA 0.076 45.203 45.100 0.046 0.000 0.641 46 G HN 0.576 nan 8.290 nan 0.000 0.530 47 G N -0.423 108.410 108.800 0.056 0.000 2.595 47 G HA2 0.214 4.174 3.960 0.000 0.000 0.213 47 G HA3 0.214 4.174 3.960 0.000 0.000 0.213 47 G C 1.874 176.821 174.900 0.078 0.000 1.141 47 G CA 1.975 47.111 45.100 0.061 0.000 0.806 47 G HN 1.477 nan 8.290 nan 0.000 0.530 48 C N -1.781 117.572 119.300 0.087 0.000 2.700 48 C HA 0.558 5.018 4.460 0.000 0.000 0.297 48 C C 2.304 177.366 174.990 0.120 0.000 1.293 48 C CA 0.634 59.718 59.018 0.109 0.000 1.756 48 C CB -0.134 27.675 27.740 0.115 0.000 2.210 48 C HN 1.104 nan 8.230 nan 0.000 0.553 49 G N 0.844 109.705 108.800 0.103 0.000 2.184 49 G HA2 -0.171 3.789 3.960 0.000 0.000 0.264 49 G HA3 -0.171 3.789 3.960 0.000 0.000 0.264 49 G C 1.267 176.221 174.900 0.091 0.000 0.975 49 G CA 0.889 46.050 45.100 0.102 0.000 0.642 49 G HN 1.414 nan 8.290 nan 0.000 0.536 50 A N -0.014 122.860 122.820 0.091 0.000 1.940 50 A HA 0.006 4.326 4.320 0.000 0.000 0.219 50 A C 2.549 180.134 177.584 0.002 0.000 1.176 50 A CA 2.497 54.563 52.037 0.048 0.000 0.631 50 A CB -0.985 18.068 19.000 0.089 0.000 0.814 50 A HN 1.906 nan 8.150 nan 0.000 0.446 51 C N -0.941 118.375 119.300 0.028 0.000 2.454 51 C HA 0.400 4.860 4.460 0.000 0.000 0.321 51 C C 0.756 175.757 174.990 0.019 0.000 1.299 51 C CA -0.504 58.523 59.018 0.015 0.000 1.683 51 C CB -2.461 25.299 27.740 0.032 0.000 1.772 51 C HN 0.338 nan 8.230 nan 0.000 0.596 52 T N 2.568 117.137 114.554 0.025 0.000 2.870 52 T HA 0.460 4.810 4.350 0.000 0.000 0.300 52 T C 0.355 175.060 174.700 0.007 0.000 0.989 52 T CA 0.492 62.609 62.100 0.028 0.000 1.139 52 T CB 0.909 69.806 68.868 0.049 0.000 0.920 52 T HN 0.831 nan 8.240 nan 0.000 0.537 53 V N 1.151 121.063 119.914 -0.005 0.000 3.167 53 V HA 0.719 4.840 4.120 0.000 0.000 0.310 53 V C -0.618 175.449 176.094 -0.045 0.000 1.207 53 V CA -1.469 60.817 62.300 -0.024 0.000 1.059 53 V CB 2.293 34.103 31.823 -0.022 0.000 1.079 53 V HN 0.847 nan 8.190 nan 0.000 0.446 54 M N 1.979 121.549 119.600 -0.050 0.000 2.300 54 M HA 0.662 5.142 4.480 0.000 0.000 0.348 54 M C -1.686 174.512 176.300 -0.170 0.000 1.151 54 M CA -0.638 54.611 55.300 -0.086 0.000 1.046 54 M CB 1.402 34.022 32.600 0.032 0.000 1.647 54 M HN 0.728 nan 8.290 nan 0.000 0.451 55 L N 2.832 123.802 121.223 -0.421 0.000 2.334 55 L HA 0.628 4.968 4.340 0.000 0.000 0.273 55 L C -0.595 176.021 176.870 -0.423 0.000 1.013 55 L CA -0.655 53.893 54.840 -0.487 0.000 0.816 55 L CB 2.231 43.826 42.059 -0.773 0.000 1.278 55 L HN 0.688 nan 8.230 nan 0.000 0.431 56 S N 1.594 117.184 115.700 -0.183 0.000 2.571 56 S HA 0.610 5.080 4.470 0.000 0.000 0.284 56 S C -1.137 173.432 174.600 -0.052 0.000 1.128 56 S CA -0.918 57.205 58.200 -0.129 0.000 0.970 56 S CB 2.060 65.248 63.200 -0.021 0.000 1.039 56 S HN 0.620 nan 8.310 nan 0.000 0.485 57 K N 0.867 121.251 120.400 -0.027 0.000 2.512 57 K HA 0.490 4.810 4.320 0.000 0.000 0.263 57 K C -1.569 175.047 176.600 0.027 0.000 0.966 57 K CA -1.019 55.296 56.287 0.047 0.000 0.851 57 K CB 1.305 33.875 32.500 0.116 0.000 1.395 57 K HN 0.514 nan 8.250 nan 0.000 0.440 58 Y N 1.729 122.001 120.300 -0.047 0.000 2.402 58 Y HA 0.107 4.657 4.550 0.000 0.000 0.333 58 Y C -0.563 175.325 175.900 -0.020 0.000 1.076 58 Y CA 0.133 58.204 58.100 -0.048 0.000 1.299 58 Y CB 0.905 39.333 38.460 -0.053 0.000 1.197 58 Y HN 0.716 nan 8.280 nan 0.000 0.517 59 D N 5.912 125.965 120.400 -0.579 0.000 2.359 59 D HA 0.171 4.811 4.640 0.000 0.000 0.230 59 D C 0.384 176.370 176.300 -0.523 0.000 1.118 59 D CA -0.353 53.415 54.000 -0.387 0.000 0.844 59 D CB 0.736 41.380 40.800 -0.261 0.000 1.059 59 D HN 0.615 nan 8.370 nan 0.000 0.493 60 R N 3.262 123.659 120.500 -0.173 0.000 2.389 60 R HA -0.023 4.317 4.340 0.000 0.000 0.210 60 R C 0.290 176.565 176.300 -0.041 0.000 1.157 60 R CA 0.204 56.308 56.100 0.008 0.000 1.169 60 R CB -0.041 30.337 30.300 0.130 0.000 1.004 60 R HN 0.477 nan 8.270 nan 0.000 0.482 61 L N -1.174 119.973 121.223 -0.126 0.000 2.865 61 L HA 0.090 4.430 4.340 0.000 0.000 0.167 61 L C 0.913 177.719 176.870 -0.107 0.000 1.135 61 L CA 0.786 55.575 54.840 -0.083 0.000 0.895 61 L CB -0.340 41.680 42.059 -0.066 0.000 1.643 61 L HN -0.162 nan 8.230 nan 0.000 0.518 62 Q N 1.463 121.180 119.800 -0.138 0.000 2.591 62 Q HA -0.056 4.284 4.340 0.000 0.000 0.219 62 Q C 0.812 176.723 176.000 -0.148 0.000 0.981 62 Q CA 1.054 56.782 55.803 -0.125 0.000 0.945 62 Q CB -0.909 27.756 28.738 -0.121 0.000 0.985 62 Q HN 0.670 nan 8.270 nan 0.000 0.542 63 D N 0.560 120.843 120.400 -0.195 0.000 4.508 63 D HA -0.292 4.348 4.640 0.000 0.000 0.178 63 D C -0.181 175.873 176.300 -0.410 0.000 0.644 63 D CA 1.913 55.780 54.000 -0.222 0.000 1.244 63 D CB -0.808 39.959 40.800 -0.056 0.000 0.727 63 D HN 0.319 nan 8.370 nan 0.000 0.495 64 K N 0.787 121.065 120.400 -0.202 0.000 2.576 64 K HA -0.043 4.277 4.320 0.000 0.000 0.269 64 K C 0.355 176.807 176.600 -0.247 0.000 0.993 64 K CA 1.111 57.305 56.287 -0.155 0.000 1.002 64 K CB -0.058 32.396 32.500 -0.077 0.000 0.831 64 K HN 0.286 nan 8.250 nan 0.000 0.500 65 I N 3.658 124.160 120.570 -0.114 0.000 2.556 65 I HA 0.052 4.222 4.170 0.000 0.000 0.284 65 I C 0.654 176.618 176.117 -0.256 0.000 1.114 65 I CA -0.171 61.033 61.300 -0.161 0.000 1.418 65 I CB -0.082 37.852 38.000 -0.110 0.000 1.394 65 I HN 0.419 nan 8.210 nan 0.000 0.552 66 I N 3.504 123.914 120.570 -0.266 0.000 2.577 66 I HA 0.507 4.677 4.170 0.000 0.000 0.305 66 I C -0.459 175.447 176.117 -0.352 0.000 0.986 66 I CA -0.522 60.659 61.300 -0.199 0.000 1.189 66 I CB 1.621 39.606 38.000 -0.024 0.000 1.355 66 I HN 0.429 nan 8.210 nan 0.000 0.476 67 H N 4.729 123.862 119.070 0.104 0.000 2.667 67 H HA 0.606 5.162 4.556 0.000 0.000 0.353 67 H C -1.286 174.122 175.328 0.132 0.000 1.072 67 H CA -0.374 55.695 56.048 0.036 0.000 1.214 67 H CB 1.919 31.659 29.762 -0.038 0.000 1.600 67 H HN 0.743 nan 8.280 nan 0.000 0.527 68 F N -0.345 119.642 119.950 0.063 0.000 2.711 68 F HA 0.569 5.096 4.527 0.000 0.000 0.313 68 F C -0.557 175.253 175.800 0.016 0.000 1.141 68 F CA -1.209 56.798 58.000 0.013 0.000 0.941 68 F CB 1.163 40.155 39.000 -0.013 0.000 1.349 68 F HN 0.370 nan 8.300 nan 0.000 0.464 69 S N 1.126 116.916 115.700 0.150 0.000 2.654 69 S HA 0.959 5.429 4.470 0.000 0.000 0.283 69 S C -0.655 174.029 174.600 0.138 0.000 1.180 69 S CA -0.098 58.128 58.200 0.043 0.000 1.021 69 S CB 1.518 64.736 63.200 0.029 0.000 1.018 69 S HN 1.732 nan 8.310 nan 0.000 0.532 70 A N 1.451 124.304 122.820 0.056 0.000 2.574 70 A HA 0.636 4.956 4.320 0.000 0.000 0.297 70 A C -1.122 176.492 177.584 0.051 0.000 1.062 70 A CA -1.051 51.040 52.037 0.090 0.000 0.686 70 A CB 0.925 19.975 19.000 0.084 0.000 1.285 70 A HN 0.768 nan 8.150 nan 0.000 0.403 71 N N 1.367 120.101 118.700 0.058 0.000 2.452 71 N HA 0.306 5.046 4.740 0.000 0.000 0.266 71 N C 1.126 176.656 175.510 0.034 0.000 1.175 71 N CA 0.643 53.720 53.050 0.046 0.000 0.945 71 N CB 1.662 40.178 38.487 0.049 0.000 1.063 71 N HN 0.774 nan 8.380 nan 0.000 0.472 72 A N 1.654 124.491 122.820 0.028 0.000 2.119 72 A HA -0.115 4.205 4.320 0.000 0.000 0.217 72 A C 2.085 179.686 177.584 0.030 0.000 1.153 72 A CA 0.778 52.830 52.037 0.024 0.000 0.692 72 A CB -0.459 18.556 19.000 0.026 0.000 0.799 72 A HN 0.873 nan 8.150 nan 0.000 0.458 73 C N -2.502 116.819 119.300 0.036 0.000 2.539 73 C HA 0.429 4.889 4.460 0.000 0.000 0.268 73 C C 1.699 176.708 174.990 0.032 0.000 1.395 73 C CA 0.273 59.314 59.018 0.039 0.000 1.757 73 C CB -1.346 26.422 27.740 0.046 0.000 1.851 73 C HN 0.425 nan 8.230 nan 0.000 0.545 74 L N 0.498 121.738 121.223 0.028 0.000 2.858 74 L HA 0.379 4.719 4.340 0.000 0.000 0.251 74 L C 1.313 178.191 176.870 0.013 0.000 1.149 74 L CA 0.150 55.003 54.840 0.022 0.000 0.955 74 L CB -0.064 42.011 42.059 0.026 0.000 1.289 74 L HN 0.219 nan 8.230 nan 0.000 0.542 75 A N 1.783 124.608 122.820 0.007 0.000 2.310 75 A HA 0.526 4.846 4.320 0.000 0.000 0.300 75 A C -2.398 175.162 177.584 -0.040 0.000 1.269 75 A CA -1.226 50.803 52.037 -0.013 0.000 0.909 75 A CB -0.364 18.625 19.000 -0.019 0.000 1.144 75 A HN -0.110 nan 8.150 nan 0.000 0.540 76 P HA 0.115 nan 4.420 nan 0.000 0.271 76 P C 1.151 178.373 177.300 -0.130 0.000 1.216 76 P CA -0.296 62.767 63.100 -0.060 0.000 0.776 76 P CB 0.496 32.169 31.700 -0.044 0.000 0.881 77 I N -0.020 120.446 120.570 -0.173 0.000 2.361 77 I HA -0.205 3.965 4.170 0.000 0.000 0.251 77 I C 1.307 177.242 176.117 -0.305 0.000 1.133 77 I CA 1.420 62.507 61.300 -0.355 0.000 1.413 77 I CB -1.140 36.596 38.000 -0.440 0.000 1.073 77 I HN 0.153 nan 8.210 nan 0.000 0.424 78 C N 2.088 121.287 119.300 -0.168 0.000 2.421 78 C HA -0.090 4.370 4.460 0.000 0.000 0.296 78 C C 2.798 177.732 174.990 -0.093 0.000 1.470 78 C CA 1.526 60.475 59.018 -0.115 0.000 1.779 78 C CB -2.167 25.528 27.740 -0.076 0.000 1.715 78 C HN 0.738 nan 8.230 nan 0.000 0.564 79 T N -2.622 111.871 114.554 -0.102 0.000 3.081 79 T HA 0.177 4.527 4.350 0.000 0.000 0.250 79 T C 1.053 175.716 174.700 -0.061 0.000 1.100 79 T CA 0.534 62.598 62.100 -0.059 0.000 1.038 79 T CB -0.229 68.617 68.868 -0.037 0.000 0.962 79 T HN 0.502 nan 8.240 nan 0.000 0.516 80 L N 0.736 121.864 121.223 -0.159 0.000 2.653 80 L HA 0.327 4.667 4.340 0.000 0.000 0.231 80 L C 0.678 177.519 176.870 -0.048 0.000 1.153 80 L CA -0.459 54.259 54.840 -0.203 0.000 0.933 80 L CB -0.630 41.083 42.059 -0.577 0.000 1.175 80 L HN 0.325 nan 8.230 nan 0.000 0.473 81 H N 0.544 119.566 119.070 -0.081 0.000 2.964 81 H HA -0.022 4.535 4.556 0.000 0.000 0.328 81 H C 0.497 175.850 175.328 0.043 0.000 1.030 81 H CA 0.437 56.453 56.048 -0.053 0.000 1.445 81 H CB 0.148 29.823 29.762 -0.145 0.000 1.449 81 H HN 0.124 nan 8.280 nan 0.000 0.581 82 H N 0.923 119.873 119.070 -0.200 0.000 2.861 82 H HA -0.173 4.383 4.556 0.000 0.000 0.289 82 H C -0.610 174.754 175.328 0.060 0.000 1.176 82 H CA 0.848 56.857 56.048 -0.065 0.000 1.146 82 H CB -2.061 27.642 29.762 -0.099 0.000 1.330 82 H HN 0.207 nan 8.280 nan 0.000 0.379 83 V N -0.590 119.452 119.914 0.212 0.000 2.769 83 V HA 0.807 4.927 4.120 0.000 0.000 0.312 83 V C 0.518 176.745 176.094 0.223 0.000 1.058 83 V CA -0.335 62.059 62.300 0.156 0.000 0.952 83 V CB 2.219 34.090 31.823 0.080 0.000 1.019 83 V HN 0.492 nan 8.190 nan 0.000 0.445 84 A N 3.602 126.513 122.820 0.151 0.000 2.304 84 A HA 0.793 5.113 4.320 0.000 0.000 0.314 84 A C -0.773 176.883 177.584 0.120 0.000 1.187 84 A CA -0.469 51.683 52.037 0.192 0.000 0.810 84 A CB 1.192 20.258 19.000 0.109 0.000 1.183 84 A HN 0.610 nan 8.150 nan 0.000 0.487 85 V N 1.973 121.990 119.914 0.172 0.000 2.644 85 V HA 0.617 4.737 4.120 0.000 0.000 0.295 85 V C 0.302 176.444 176.094 0.079 0.000 1.053 85 V CA -0.192 62.168 62.300 0.100 0.000 0.987 85 V CB 1.700 33.615 31.823 0.154 0.000 1.006 85 V HN 0.899 nan 8.190 nan 0.000 0.472 86 T N 2.586 117.155 114.554 0.025 0.000 2.841 86 T HA 0.555 4.905 4.350 0.000 0.000 0.285 86 T C 0.038 174.710 174.700 -0.048 0.000 0.991 86 T CA -0.549 61.544 62.100 -0.012 0.000 0.966 86 T CB 1.556 70.409 68.868 -0.025 0.000 0.962 86 T HN 0.952 nan 8.240 nan 0.000 0.438 87 T N -0.767 113.754 114.554 -0.054 0.000 2.922 87 T HA 0.497 4.847 4.350 0.000 0.000 0.281 87 T C 1.560 176.188 174.700 -0.119 0.000 1.005 87 T CA -0.585 61.477 62.100 -0.064 0.000 0.982 87 T CB 1.032 69.884 68.868 -0.026 0.000 1.158 87 T HN 0.193 nan 8.240 nan 0.000 0.566 88 V N 1.584 121.438 119.914 -0.100 0.000 2.282 88 V HA -0.182 3.938 4.120 0.000 0.000 0.249 88 V C 2.658 178.686 176.094 -0.110 0.000 1.057 88 V CA 2.659 64.889 62.300 -0.115 0.000 1.032 88 V CB -1.040 30.739 31.823 -0.073 0.000 0.645 88 V HN 0.999 nan 8.190 nan 0.000 0.447 89 E N 0.100 120.256 120.200 -0.073 0.000 2.472 89 E HA -0.051 4.299 4.350 0.000 0.000 0.200 89 E C 1.933 178.496 176.600 -0.062 0.000 1.046 89 E CA 1.126 57.493 56.400 -0.054 0.000 0.871 89 E CB -0.659 29.022 29.700 -0.033 0.000 0.806 89 E HN 0.646 nan 8.360 nan 0.000 0.533 90 G N 2.000 110.743 108.800 -0.095 0.000 2.813 90 G HA2 0.040 4.000 3.960 0.000 0.000 0.209 90 G HA3 0.040 4.000 3.960 0.000 0.000 0.209 90 G C 1.596 176.412 174.900 -0.140 0.000 1.150 90 G CA 0.488 45.530 45.100 -0.096 0.000 0.785 90 G HN 0.461 nan 8.290 nan 0.000 0.535 91 I N -3.713 116.735 120.570 -0.203 0.000 4.181 91 I HA 0.594 4.764 4.170 0.000 0.000 0.331 91 I C 0.681 176.787 176.117 -0.019 0.000 1.312 91 I CA 0.182 61.348 61.300 -0.224 0.000 1.146 91 I CB 0.910 38.527 38.000 -0.639 0.000 1.074 91 I HN 0.064 nan 8.210 nan 0.000 0.402 92 G N 0.828 109.619 108.800 -0.016 0.000 2.328 92 G HA2 0.422 4.382 3.960 0.000 0.000 0.299 92 G HA3 0.422 4.382 3.960 0.000 0.000 0.299 92 G C -1.414 173.495 174.900 0.015 0.000 1.435 92 G CA 0.045 45.165 45.100 0.032 0.000 0.865 92 G HN 0.560 nan 8.290 nan 0.000 0.601 93 S N -1.908 113.805 115.700 0.023 0.000 2.565 93 S HA 0.589 5.059 4.470 0.000 0.000 0.274 93 S C 0.927 175.538 174.600 0.019 0.000 1.144 93 S CA 0.984 59.193 58.200 0.015 0.000 0.849 93 S CB 1.118 64.321 63.200 0.006 0.000 1.103 93 S HN 2.210 nan 8.310 nan 0.000 0.455 94 T N 0.078 114.642 114.554 0.017 0.000 3.098 94 T HA 0.109 4.459 4.350 0.000 0.000 0.266 94 T C 1.075 175.783 174.700 0.013 0.000 1.145 94 T CA 0.871 62.982 62.100 0.017 0.000 1.092 94 T CB -0.505 68.373 68.868 0.017 0.000 0.908 94 T HN 0.675 nan 8.240 nan 0.000 0.526 95 K N 0.731 121.138 120.400 0.011 0.000 2.314 95 K HA 0.092 4.412 4.320 0.000 0.000 0.198 95 K C 2.201 178.806 176.600 0.009 0.000 1.045 95 K CA 1.211 57.503 56.287 0.009 0.000 0.988 95 K CB 0.318 32.822 32.500 0.006 0.000 0.783 95 K HN 0.640 nan 8.250 nan 0.000 0.484 96 T N -2.301 112.259 114.554 0.011 0.000 3.426 96 T HA 0.301 4.651 4.350 0.000 0.000 0.195 96 T C 0.056 174.764 174.700 0.014 0.000 0.963 96 T CA -0.572 61.535 62.100 0.011 0.000 1.154 96 T CB 0.305 69.179 68.868 0.011 0.000 1.377 96 T HN -0.159 nan 8.240 nan 0.000 0.342 97 R N 0.182 120.694 120.500 0.019 0.000 2.535 97 R HA 0.597 4.937 4.340 0.000 0.000 0.274 97 R C -1.349 174.973 176.300 0.036 0.000 1.090 97 R CA -0.493 55.620 56.100 0.022 0.000 0.930 97 R CB 1.960 32.269 30.300 0.016 0.000 1.223 97 R HN 0.357 nan 8.270 nan 0.000 0.441 98 L N 2.995 124.243 121.223 0.042 0.000 2.461 98 L HA 0.181 4.521 4.340 0.000 0.000 0.272 98 L C 0.827 177.753 176.870 0.092 0.000 1.197 98 L CA -0.196 54.687 54.840 0.071 0.000 0.836 98 L CB 0.294 42.397 42.059 0.073 0.000 1.105 98 L HN 0.502 nan 8.230 nan 0.000 0.477 99 H N 4.133 123.233 119.070 0.049 0.000 2.707 99 H HA 0.060 4.616 4.556 0.000 0.000 0.359 99 H C -1.814 173.594 175.328 0.132 0.000 1.113 99 H CA -1.401 54.696 56.048 0.080 0.000 1.422 99 H CB 1.739 31.540 29.762 0.065 0.000 1.443 99 H HN 0.330 nan 8.280 nan 0.000 0.591 100 P HA -0.210 nan 4.420 nan 0.000 0.217 100 P C 1.742 179.326 177.300 0.473 0.000 1.151 100 P CA 1.068 64.281 63.100 0.188 0.000 0.849 100 P CB 0.248 32.052 31.700 0.174 0.000 0.787 101 V N -0.517 119.793 119.914 0.660 0.000 2.332 101 V HA -0.314 3.806 4.120 0.000 0.000 0.248 101 V C 2.497 178.866 176.094 0.460 0.000 1.055 101 V CA 1.950 64.560 62.300 0.517 0.000 1.038 101 V CB -1.253 30.695 31.823 0.209 0.000 0.651 101 V HN 0.207 nan 8.190 nan 0.000 0.450 102 Q N -0.345 119.658 119.800 0.339 0.000 2.050 102 Q HA -0.262 4.078 4.340 0.000 0.000 0.202 102 Q C 2.388 178.505 176.000 0.196 0.000 0.980 102 Q CA 1.997 57.939 55.803 0.231 0.000 0.840 102 Q CB -0.235 28.599 28.738 0.161 0.000 0.898 102 Q HN 0.790 nan 8.270 nan 0.000 0.424 103 E N 0.518 120.826 120.200 0.180 0.000 2.077 103 E HA -0.249 4.101 4.350 0.000 0.000 0.193 103 E C 2.061 178.721 176.600 0.101 0.000 0.989 103 E CA 0.865 57.332 56.400 0.111 0.000 0.800 103 E CB 0.103 29.854 29.700 0.086 0.000 0.746 103 E HN 0.007 nan 8.360 nan 0.000 0.452 104 R N 0.795 121.404 120.500 0.182 0.000 2.073 104 R HA -0.022 4.318 4.340 0.000 0.000 0.234 104 R C 2.324 178.652 176.300 0.047 0.000 1.134 104 R CA 1.425 57.612 56.100 0.146 0.000 0.952 104 R CB -0.779 29.722 30.300 0.335 0.000 0.850 104 R HN 0.402 nan 8.270 nan 0.000 0.433 105 I N -0.337 120.302 120.570 0.115 0.000 2.676 105 I HA -0.153 4.017 4.170 0.000 0.000 0.259 105 I C 1.615 177.693 176.117 -0.065 0.000 1.194 105 I CA 1.010 62.264 61.300 -0.077 0.000 1.473 105 I CB -0.070 37.935 38.000 0.008 0.000 1.096 105 I HN 0.230 nan 8.210 nan 0.000 0.443 106 A N 0.974 123.788 122.820 -0.010 0.000 1.840 106 A HA -0.162 4.159 4.320 0.000 0.000 0.214 106 A C 2.185 179.708 177.584 -0.102 0.000 1.198 106 A CA 1.258 53.279 52.037 -0.026 0.000 0.608 106 A CB -0.426 18.581 19.000 0.011 0.000 0.839 106 A HN 0.329 nan 8.150 nan 0.000 0.443 107 K N 0.407 120.736 120.400 -0.119 0.000 2.442 107 K HA 0.039 4.359 4.320 0.000 0.000 0.198 107 K C 1.433 177.774 176.600 -0.432 0.000 1.042 107 K CA 0.974 57.135 56.287 -0.211 0.000 0.958 107 K CB -0.073 32.353 32.500 -0.124 0.000 0.766 107 K HN 0.301 nan 8.250 nan 0.000 0.474 108 S N -0.005 115.477 115.700 -0.364 0.000 2.593 108 S HA 0.002 4.472 4.470 0.000 0.000 0.217 108 S C -0.338 174.026 174.600 -0.392 0.000 0.966 108 S CA -0.131 57.842 58.200 -0.377 0.000 0.914 108 S CB -0.128 62.922 63.200 -0.251 0.000 0.776 108 S HN 0.335 nan 8.310 nan 0.000 0.523 109 H N -1.391 117.641 119.070 -0.064 0.000 2.862 109 H HA -0.154 4.402 4.556 0.000 0.000 0.290 109 H C 1.259 176.535 175.328 -0.087 0.000 1.211 109 H CA 0.738 56.748 56.048 -0.062 0.000 1.140 109 H CB -1.898 27.833 29.762 -0.052 0.000 1.341 109 H HN 0.482 nan 8.280 nan 0.000 0.392 110 G N -0.421 108.335 108.800 -0.073 0.000 2.572 110 G HA2 0.026 3.986 3.960 0.000 0.000 0.216 110 G HA3 0.026 3.986 3.960 0.000 0.000 0.216 110 G C 0.734 175.588 174.900 -0.076 0.000 1.133 110 G CA 0.775 45.801 45.100 -0.124 0.000 0.791 110 G HN 0.438 nan 8.290 nan 0.000 0.538 111 S N -0.694 114.989 115.700 -0.029 0.000 2.498 111 S HA 0.517 4.987 4.470 0.000 0.000 0.317 111 S C 0.490 175.096 174.600 0.009 0.000 1.090 111 S CA -0.626 57.571 58.200 -0.005 0.000 1.089 111 S CB 1.781 64.988 63.200 0.013 0.000 0.997 111 S HN 0.363 nan 8.310 nan 0.000 0.470 112 Q N 2.031 121.831 119.800 -0.000 0.000 2.453 112 Q HA 0.077 4.418 4.340 0.000 0.000 0.192 112 Q C 2.368 178.380 176.000 0.019 0.000 0.965 112 Q CA 0.906 56.711 55.803 0.003 0.000 0.836 112 Q CB -0.586 28.140 28.738 -0.019 0.000 1.069 112 Q HN 0.990 nan 8.270 nan 0.000 0.594 113 C N -0.531 118.783 119.300 0.022 0.000 2.440 113 C HA 0.266 4.726 4.460 0.000 0.000 0.278 113 C C 1.764 176.809 174.990 0.092 0.000 1.295 113 C CA 0.592 59.639 59.018 0.048 0.000 1.738 113 C CB -1.072 26.691 27.740 0.037 0.000 1.987 113 C HN 0.885 nan 8.230 nan 0.000 0.492 114 G N -0.988 107.868 108.800 0.093 0.000 2.176 114 G HA2 -0.296 3.664 3.960 0.000 0.000 0.232 114 G HA3 -0.296 3.664 3.960 0.000 0.000 0.232 114 G C 0.391 175.365 174.900 0.123 0.000 0.986 114 G CA 0.407 45.561 45.100 0.090 0.000 0.643 114 G HN 0.524 nan 8.290 nan 0.000 0.522 115 F N 1.429 121.383 119.950 0.008 0.000 2.234 115 F HA 0.020 4.547 4.527 0.000 0.000 0.299 115 F C 2.762 178.578 175.800 0.027 0.000 1.087 115 F CA 2.364 60.374 58.000 0.016 0.000 1.340 115 F CB -0.080 38.927 39.000 0.012 0.000 1.031 115 F HN 0.593 nan 8.300 nan 0.000 0.500 116 C N -2.227 117.155 119.300 0.137 0.000 2.780 116 C HA 0.162 4.622 4.460 0.000 0.000 0.267 116 C C 2.415 177.440 174.990 0.059 0.000 1.266 116 C CA 0.516 59.590 59.018 0.092 0.000 1.709 116 C CB -1.361 26.450 27.740 0.118 0.000 1.975 116 C HN 0.335 nan 8.230 nan 0.000 0.582 117 T N 3.252 117.833 114.554 0.044 0.000 2.635 117 T HA -0.103 4.247 4.350 0.000 0.000 0.267 117 T C -0.353 174.382 174.700 0.058 0.000 1.040 117 T CA 2.601 64.736 62.100 0.057 0.000 1.156 117 T CB -1.563 67.332 68.868 0.045 0.000 0.863 117 T HN 0.432 nan 8.240 nan 0.000 0.430 118 P HA -0.054 nan 4.420 nan 0.000 0.215 118 P C 1.771 179.084 177.300 0.022 0.000 1.153 118 P CA 1.320 64.415 63.100 -0.009 0.000 0.853 118 P CB -0.534 31.122 31.700 -0.074 0.000 0.788 119 G N -0.570 108.248 108.800 0.029 0.000 2.402 119 G HA2 -0.209 3.751 3.960 0.000 0.000 0.216 119 G HA3 -0.209 3.751 3.960 0.000 0.000 0.216 119 G C 1.545 176.537 174.900 0.153 0.000 1.162 119 G CA 0.455 45.596 45.100 0.070 0.000 0.777 119 G HN 0.223 nan 8.290 nan 0.000 0.539 120 I N 0.396 121.089 120.570 0.205 0.000 2.226 120 I HA -0.162 4.008 4.170 0.000 0.000 0.245 120 I C 2.803 179.157 176.117 0.395 0.000 1.100 120 I CA 0.486 62.002 61.300 0.361 0.000 1.374 120 I CB -0.170 37.992 38.000 0.269 0.000 1.057 120 I HN 0.019 nan 8.210 nan 0.000 0.413 121 V N 0.364 120.437 119.914 0.265 0.000 2.324 121 V HA -0.337 3.783 4.120 0.000 0.000 0.250 121 V C 2.481 178.636 176.094 0.101 0.000 1.060 121 V CA 1.659 64.073 62.300 0.190 0.000 1.042 121 V CB -0.530 31.372 31.823 0.131 0.000 0.650 121 V HN 0.396 nan 8.190 nan 0.000 0.450 122 M N -0.761 118.886 119.600 0.078 0.000 2.254 122 M HA -0.060 4.420 4.480 0.000 0.000 0.265 122 M C 2.346 178.676 176.300 0.049 0.000 1.066 122 M CA 1.366 56.695 55.300 0.049 0.000 1.123 122 M CB -1.367 31.241 32.600 0.013 0.000 1.388 122 M HN 0.322 nan 8.290 nan 0.000 0.425 123 S N 0.271 116.009 115.700 0.062 0.000 2.428 123 S HA -0.071 4.399 4.470 0.000 0.000 0.230 123 S C 1.787 176.247 174.600 -0.233 0.000 1.014 123 S CA 1.008 59.171 58.200 -0.062 0.000 0.957 123 S CB -0.090 63.101 63.200 -0.016 0.000 0.784 123 S HN 0.403 nan 8.310 nan 0.000 0.499 124 M N -0.041 119.487 119.600 -0.120 0.000 2.325 124 M HA 0.143 4.623 4.480 0.000 0.000 0.265 124 M C 1.656 177.757 176.300 -0.332 0.000 1.094 124 M CA 1.152 56.275 55.300 -0.295 0.000 1.161 124 M CB -0.693 31.650 32.600 -0.429 0.000 1.358 124 M HN 0.304 nan 8.290 nan 0.000 0.446 125 Y N 0.683 120.788 120.300 -0.325 0.000 2.114 125 Y HA -0.279 4.271 4.550 0.000 0.000 0.282 125 Y C 1.977 177.700 175.900 -0.295 0.000 1.165 125 Y CA 2.625 60.511 58.100 -0.358 0.000 1.148 125 Y CB -0.876 37.374 38.460 -0.349 0.000 0.972 125 Y HN 0.296 nan 8.280 nan 0.000 0.504 126 T N 1.241 115.664 114.554 -0.218 0.000 2.622 126 T HA -0.241 4.109 4.350 0.000 0.000 0.266 126 T C 1.808 176.336 174.700 -0.286 0.000 1.047 126 T CA 1.664 63.628 62.100 -0.227 0.000 1.159 126 T CB -0.879 67.933 68.868 -0.094 0.000 0.863 126 T HN 0.388 nan 8.240 nan 0.000 0.422 127 L N 1.190 122.244 121.223 -0.282 0.000 1.997 127 L HA -0.086 4.254 4.340 0.000 0.000 0.216 127 L C 2.211 178.908 176.870 -0.288 0.000 1.074 127 L CA 1.746 56.428 54.840 -0.263 0.000 0.763 127 L CB -0.866 41.019 42.059 -0.290 0.000 0.890 127 L HN 0.272 nan 8.230 nan 0.000 0.434 128 L N -0.998 119.990 121.223 -0.392 0.000 2.187 128 L HA -0.216 4.124 4.340 0.000 0.000 0.213 128 L C 2.704 179.345 176.870 -0.380 0.000 1.100 128 L CA 1.101 55.699 54.840 -0.404 0.000 0.765 128 L CB -0.423 41.321 42.059 -0.527 0.000 0.904 128 L HN 0.296 nan 8.230 nan 0.000 0.437 129 R N 0.055 120.274 120.500 -0.469 0.000 2.119 129 R HA -0.021 4.319 4.340 0.000 0.000 0.222 129 R C 1.959 178.101 176.300 -0.263 0.000 1.088 129 R CA 0.959 56.780 56.100 -0.465 0.000 0.984 129 R CB -0.175 29.734 30.300 -0.651 0.000 0.884 129 R HN 0.346 nan 8.270 nan 0.000 0.447 130 N N -0.447 118.147 118.700 -0.176 0.000 2.416 130 N HA -0.078 4.662 4.740 0.000 0.000 0.177 130 N C -0.265 175.197 175.510 -0.081 0.000 1.036 130 N CA 0.570 53.575 53.050 -0.075 0.000 0.901 130 N CB 0.392 38.853 38.487 -0.043 0.000 0.976 130 N HN 0.042 nan 8.380 nan 0.000 0.444 131 Q N -0.263 119.466 119.800 -0.117 0.000 2.961 131 Q HA 0.294 4.634 4.340 0.000 0.000 0.223 131 Q C -2.491 173.446 176.000 -0.105 0.000 0.859 131 Q CA -1.363 54.386 55.803 -0.091 0.000 0.771 131 Q CB 1.751 30.442 28.738 -0.077 0.000 1.389 131 Q HN -0.134 nan 8.270 nan 0.000 0.460 132 P HA -0.102 nan 4.420 nan 0.000 0.219 132 P C -0.652 176.630 177.300 -0.029 0.000 1.146 132 P CA 1.181 64.236 63.100 -0.074 0.000 0.808 132 P CB 0.384 32.057 31.700 -0.045 0.000 0.779 133 E N -0.458 119.734 120.200 -0.014 0.000 2.914 133 E HA 0.211 4.561 4.350 0.000 0.000 0.246 133 E C -2.504 174.107 176.600 0.018 0.000 1.146 133 E CA -1.698 54.716 56.400 0.023 0.000 0.803 133 E CB 1.324 31.043 29.700 0.032 0.000 1.409 133 E HN 0.240 nan 8.360 nan 0.000 0.392 134 P HA 0.096 nan 4.420 nan 0.000 0.278 134 P C 0.049 177.375 177.300 0.044 0.000 1.258 134 P CA -0.336 62.773 63.100 0.014 0.000 0.811 134 P CB 0.943 32.636 31.700 -0.011 0.000 1.063 135 T N -2.735 111.840 114.554 0.036 0.000 2.899 135 T HA 0.193 4.543 4.350 0.000 0.000 0.284 135 T C 1.448 176.187 174.700 0.065 0.000 1.004 135 T CA -0.652 61.476 62.100 0.046 0.000 1.043 135 T CB 0.108 68.994 68.868 0.031 0.000 1.013 135 T HN 0.067 nan 8.240 nan 0.000 0.518 136 V N 1.550 121.507 119.914 0.072 0.000 2.332 136 V HA -0.155 3.965 4.120 0.000 0.000 0.248 136 V C 2.699 178.844 176.094 0.085 0.000 1.055 136 V CA 2.121 64.476 62.300 0.091 0.000 1.038 136 V CB -1.196 30.674 31.823 0.078 0.000 0.651 136 V HN 0.879 nan 8.190 nan 0.000 0.450 137 E N 0.485 120.720 120.200 0.059 0.000 2.021 137 E HA -0.261 4.089 4.350 0.000 0.000 0.200 137 E C 2.196 178.824 176.600 0.048 0.000 1.015 137 E CA 1.904 58.333 56.400 0.048 0.000 0.824 137 E CB -0.419 29.300 29.700 0.030 0.000 0.762 137 E HN 0.668 nan 8.360 nan 0.000 0.454 138 E N -0.022 120.198 120.200 0.033 0.000 2.130 138 E HA -0.214 4.136 4.350 0.000 0.000 0.196 138 E C 2.126 178.733 176.600 0.011 0.000 0.998 138 E CA 1.135 57.540 56.400 0.008 0.000 0.806 138 E CB -0.204 29.492 29.700 -0.007 0.000 0.738 138 E HN 0.269 nan 8.360 nan 0.000 0.459 139 I N 0.617 121.230 120.570 0.071 0.000 2.113 139 I HA -0.282 3.888 4.170 0.000 0.000 0.238 139 I C 2.654 178.921 176.117 0.250 0.000 1.070 139 I CA 1.460 62.850 61.300 0.151 0.000 1.332 139 I CB -0.330 37.820 38.000 0.251 0.000 1.044 139 I HN 0.124 nan 8.210 nan 0.000 0.402 140 E N 1.071 121.410 120.200 0.232 0.000 2.219 140 E HA -0.304 4.046 4.350 0.000 0.000 0.198 140 E C 1.582 178.310 176.600 0.215 0.000 0.998 140 E CA 1.822 58.372 56.400 0.249 0.000 0.818 140 E CB -0.026 29.758 29.700 0.140 0.000 0.741 140 E HN 0.363 nan 8.360 nan 0.000 0.477 141 D N -0.657 119.801 120.400 0.097 0.000 2.289 141 D HA 0.086 4.726 4.640 0.000 0.000 0.207 141 D C 1.505 177.778 176.300 -0.045 0.000 0.966 141 D CA 0.961 54.979 54.000 0.031 0.000 0.868 141 D CB -0.069 40.730 40.800 -0.000 0.000 0.943 141 D HN 0.316 nan 8.370 nan 0.000 0.514 142 A N -0.551 122.154 122.820 -0.192 0.000 2.259 142 A HA -0.073 4.247 4.320 0.000 0.000 0.212 142 A C 0.749 177.983 177.584 -0.584 0.000 1.178 142 A CA 0.590 52.345 52.037 -0.471 0.000 0.734 142 A CB -0.664 17.893 19.000 -0.738 0.000 0.774 142 A HN 0.205 nan 8.150 nan 0.000 0.481 143 F N -1.353 118.622 119.950 0.042 0.000 2.814 143 F HA 0.191 4.718 4.527 0.000 0.000 0.326 143 F C 1.546 177.363 175.800 0.029 0.000 1.159 143 F CA -0.367 57.669 58.000 0.058 0.000 1.234 143 F CB 0.171 39.231 39.000 0.100 0.000 1.016 143 F HN 0.142 nan 8.300 nan 0.000 0.510 144 Q N 0.409 120.281 119.800 0.120 0.000 2.224 144 Q HA -0.039 4.301 4.340 0.000 0.000 0.203 144 Q C 2.266 178.315 176.000 0.081 0.000 0.970 144 Q CA 1.238 57.085 55.803 0.074 0.000 0.865 144 Q CB -0.134 28.625 28.738 0.036 0.000 0.922 144 Q HN 0.551 nan 8.270 nan 0.000 0.445 145 G N 0.392 109.248 108.800 0.094 0.000 3.088 145 G HA2 -0.001 3.959 3.960 0.000 0.000 0.212 145 G HA3 -0.001 3.959 3.960 0.000 0.000 0.212 145 G C 0.134 175.114 174.900 0.134 0.000 1.173 145 G CA -0.256 44.900 45.100 0.095 0.000 0.779 145 G HN 0.111 nan 8.290 nan 0.000 0.540 146 N N 0.489 119.302 118.700 0.189 0.000 2.342 146 N HA 0.479 5.219 4.740 0.000 0.000 0.293 146 N C -1.171 174.487 175.510 0.248 0.000 1.026 146 N CA -0.299 52.888 53.050 0.228 0.000 0.857 146 N CB 2.402 41.083 38.487 0.323 0.000 1.256 146 N HN -0.042 nan 8.380 nan 0.000 0.484 147 L N 1.323 122.684 121.223 0.229 0.000 2.341 147 L HA 0.522 4.862 4.340 0.000 0.000 0.278 147 L C -0.332 176.658 176.870 0.200 0.000 1.005 147 L CA -0.846 54.154 54.840 0.268 0.000 0.818 147 L CB 2.041 44.215 42.059 0.191 0.000 1.259 147 L HN 0.471 nan 8.230 nan 0.000 0.418 148 C N 2.960 122.337 119.300 0.129 0.000 2.408 148 C HA 0.516 4.976 4.460 0.000 0.000 0.321 148 C C 1.143 176.008 174.990 -0.207 0.000 1.245 148 C CA -0.507 58.441 59.018 -0.117 0.000 1.523 148 C CB 1.586 29.147 27.740 -0.299 0.000 2.178 148 C HN 0.984 nan 8.230 nan 0.000 0.488 149 R N 2.514 122.952 120.500 -0.102 0.000 2.254 149 R HA 0.234 4.574 4.340 0.000 0.000 0.195 149 R C 1.422 177.655 176.300 -0.111 0.000 0.957 149 R CA 1.425 57.477 56.100 -0.080 0.000 1.024 149 R CB -0.672 29.612 30.300 -0.026 0.000 0.952 149 R HN 0.890 nan 8.270 nan 0.000 0.484 150 C N -1.596 117.624 119.300 -0.134 0.000 2.513 150 C HA 0.159 4.619 4.460 0.000 0.000 0.292 150 C C 2.282 177.191 174.990 -0.136 0.000 1.359 150 C CA 0.776 59.730 59.018 -0.107 0.000 1.778 150 C CB -0.211 27.487 27.740 -0.071 0.000 2.180 150 C HN 0.609 nan 8.230 nan 0.000 0.509 151 T N -1.974 112.453 114.554 -0.211 0.000 3.035 151 T HA 0.310 4.660 4.350 0.000 0.000 0.259 151 T C 1.732 176.324 174.700 -0.179 0.000 1.078 151 T CA 1.414 63.403 62.100 -0.185 0.000 1.132 151 T CB -0.339 68.409 68.868 -0.200 0.000 0.900 151 T HN 0.964 nan 8.240 nan 0.000 0.480 152 G N 0.672 109.306 108.800 -0.276 0.000 2.162 152 G HA2 -0.354 3.606 3.960 0.000 0.000 0.260 152 G HA3 -0.354 3.606 3.960 0.000 0.000 0.260 152 G C 0.625 175.553 174.900 0.047 0.000 0.976 152 G CA 0.513 45.548 45.100 -0.108 0.000 0.655 152 G HN 0.651 nan 8.290 nan 0.000 0.533 153 Y N -2.712 117.566 120.300 -0.036 0.000 3.035 153 Y HA -0.380 4.170 4.550 0.000 0.000 0.474 153 Y C 2.289 178.146 175.900 -0.073 0.000 1.222 153 Y CA 2.371 60.434 58.100 -0.061 0.000 2.575 153 Y CB -1.583 36.853 38.460 -0.041 0.000 0.874 153 Y HN 0.447 nan 8.280 nan 0.000 0.516 154 R N 1.305 121.865 120.500 0.101 0.000 2.133 154 R HA -0.197 4.143 4.340 0.000 0.000 0.245 154 R C -0.959 175.338 176.300 -0.006 0.000 1.137 154 R CA 2.849 58.975 56.100 0.044 0.000 0.947 154 R CB -1.580 28.741 30.300 0.035 0.000 0.865 154 R HN 0.434 nan 8.270 nan 0.000 0.437 155 P HA -0.065 nan 4.420 nan 0.000 0.222 155 P C 1.647 178.851 177.300 -0.161 0.000 1.153 155 P CA 1.115 64.175 63.100 -0.065 0.000 0.798 155 P CB -0.121 31.559 31.700 -0.034 0.000 0.796 156 I N -0.512 119.939 120.570 -0.199 0.000 2.163 156 I HA -0.200 3.970 4.170 0.000 0.000 0.240 156 I C 2.692 178.571 176.117 -0.397 0.000 1.081 156 I CA 1.079 62.134 61.300 -0.408 0.000 1.353 156 I CB -0.768 37.019 38.000 -0.356 0.000 1.054 156 I HN -0.181 nan 8.210 nan 0.000 0.407 157 L N 0.113 121.247 121.223 -0.150 0.000 1.989 157 L HA -0.300 4.040 4.340 0.000 0.000 0.211 157 L C 2.742 179.624 176.870 0.021 0.000 1.071 157 L CA 1.641 56.482 54.840 0.001 0.000 0.749 157 L CB -0.704 41.383 42.059 0.046 0.000 0.890 157 L HN 0.348 nan 8.230 nan 0.000 0.431 158 Q N -0.214 119.572 119.800 -0.024 0.000 2.077 158 Q HA -0.220 4.120 4.340 0.000 0.000 0.206 158 Q C 2.175 178.153 176.000 -0.036 0.000 0.989 158 Q CA 1.920 57.714 55.803 -0.016 0.000 0.853 158 Q CB -0.352 28.371 28.738 -0.025 0.000 0.907 158 Q HN 0.596 nan 8.270 nan 0.000 0.418 159 G N -0.335 108.387 108.800 -0.130 0.000 2.440 159 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 159 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 159 G C 0.875 175.795 174.900 0.033 0.000 1.154 159 G CA 0.682 45.691 45.100 -0.152 0.000 0.767 159 G HN 0.317 nan 8.290 nan 0.000 0.552 160 F N 0.368 120.382 119.950 0.106 0.000 2.789 160 F HA 0.302 4.829 4.527 0.000 0.000 0.300 160 F C 2.365 178.305 175.800 0.233 0.000 1.132 160 F CA -0.448 57.718 58.000 0.275 0.000 1.404 160 F CB -0.273 38.941 39.000 0.356 0.000 1.114 160 F HN 0.093 nan 8.300 nan 0.000 0.584 161 R N 0.017 120.678 120.500 0.268 0.000 2.096 161 R HA -0.170 4.170 4.340 0.000 0.000 0.235 161 R C 2.240 178.604 176.300 0.106 0.000 1.127 161 R CA 1.708 57.912 56.100 0.174 0.000 0.968 161 R CB -0.592 29.768 30.300 0.099 0.000 0.861 161 R HN 0.158 nan 8.270 nan 0.000 0.440 162 T N -0.341 114.216 114.554 0.006 0.000 2.896 162 T HA -0.168 4.182 4.350 0.000 0.000 0.270 162 T C 1.154 175.753 174.700 -0.169 0.000 1.104 162 T CA 1.418 63.439 62.100 -0.132 0.000 1.115 162 T CB -0.284 68.425 68.868 -0.264 0.000 0.843 162 T HN 0.363 nan 8.240 nan 0.000 0.523 163 F N 0.795 120.807 119.950 0.104 0.000 2.664 163 F HA 0.413 4.940 4.527 0.000 0.000 0.296 163 F C 1.824 177.652 175.800 0.047 0.000 1.125 163 F CA -0.138 57.903 58.000 0.068 0.000 1.444 163 F CB -0.219 38.816 39.000 0.058 0.000 1.114 163 F HN 0.201 nan 8.300 nan 0.000 0.576 164 A N 0.159 123.101 122.820 0.203 0.000 2.523 164 A HA 0.400 4.720 4.320 0.000 0.000 0.251 164 A C 0.569 178.203 177.584 0.084 0.000 1.706 164 A CA -0.341 51.774 52.037 0.130 0.000 0.847 164 A CB -0.021 19.047 19.000 0.113 0.000 1.571 164 A HN 0.139 nan 8.150 nan 0.000 0.625 165 K N 0.000 120.436 120.400 0.061 0.000 2.780 165 K HA 0.000 4.320 4.320 0.000 0.000 0.191 165 K CA 0.000 56.312 56.287 0.042 0.000 0.838 165 K CB 0.000 32.520 32.500 0.033 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543